# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1f
_database_code_depnum_ccdc_archive 'CCDC 1496512'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H22 B10 N2'
_chemical_formula_sum            'C18 H22 B10 N2'
_chemical_formula_weight         374.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.0727(15)
_cell_length_b                   12.5640(16)
_cell_length_c                   26.304(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3989.8(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7269
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9787
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33932
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.51
_reflns_number_total             4571
_reflns_number_gt                3755
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0713P)²+1.7284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4571
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.50313(13) 0.25610(13) 0.30876(6) 0.0142(3) Uani 1 1 d . . .
H1 H 0.5835 0.2964 0.3129 0.017 Uiso 1 1 calc R . .
B2 B 0.30099(13) 0.19204(12) 0.35668(6) 0.0145(3) Uani 1 1 d . . .
H2 H 0.2512 0.1910 0.3917 0.017 Uiso 1 1 calc R . .
B3 B 0.36758(13) 0.07596(13) 0.33330(6) 0.0159(3) Uani 1 1 d . . .
H3 H 0.3601 -0.0011 0.3528 0.019 Uiso 1 1 calc R . .
B4 B 0.49337(13) 0.11611(13) 0.30305(6) 0.0154(3) Uani 1 1 d . . .
H4 H 0.5675 0.0652 0.3027 0.018 Uiso 1 1 calc R . .
B5 B 0.45853(13) 0.19917(13) 0.25107(6) 0.0171(3) Uani 1 1 d . . .
H5 H 0.5100 0.2020 0.2166 0.021 Uiso 1 1 calc R . .
B6 B 0.39106(13) 0.31467(13) 0.27486(6) 0.0153(3) Uani 1 1 d . . .
H6 H 0.3989 0.3927 0.2562 0.018 Uiso 1 1 calc R . .
B7 B 0.26562(13) 0.27462(13) 0.30477(6) 0.0154(3) Uani 1 1 d . . .
H7 H 0.1921 0.3263 0.3056 0.018 Uiso 1 1 calc R . .
B8 B 0.25512(13) 0.13377(13) 0.29946(6) 0.0168(3) Uani 1 1 d . . .
H8 H 0.1744 0.0937 0.2965 0.020 Uiso 1 1 calc R . .
B9 B 0.37398(13) 0.08672(13) 0.26590(6) 0.0177(3) Uani 1 1 d . . .
H9 H 0.3702 0.0163 0.2411 0.021 Uiso 1 1 calc R . .
B10 B 0.31114(13) 0.20974(13) 0.24831(6) 0.0176(3) Uani 1 1 d . . .
H10 H 0.2669 0.2190 0.2120 0.021 Uiso 1 1 calc R . .
C1 C 0.44380(11) 0.17937(10) 0.35572(5) 0.0131(3) Uani 1 1 d . . .
C2 C 0.38364(11) 0.29842(11) 0.33934(5) 0.0131(3) Uani 1 1 d . . .
C3 C 0.50073(12) 0.14793(11) 0.49676(5) 0.0164(3) Uani 1 1 d . . .
C4 C 0.44471(12) 0.14903(11) 0.45040(5) 0.0163(3) Uani 1 1 d . . .
H4A H 0.3693 0.1340 0.4491 0.020 Uiso 1 1 calc R . .
C5 C 0.50252(11) 0.17278(11) 0.40632(5) 0.0142(3) Uani 1 1 d . . .
C6 C 0.61634(12) 0.18838(12) 0.41006(5) 0.0190(3) Uani 1 1 d . . .
H6A H 0.6587 0.2017 0.3812 0.023 Uiso 1 1 calc R . .
C7 C 0.66513(13) 0.18358(12) 0.45768(6) 0.0221(3) Uani 1 1 d . . .
H7A H 0.7414 0.1934 0.4597 0.027 Uiso 1 1 calc R . .
C8 C 0.43867(12) 0.12859(11) 0.54491(5) 0.0174(3) Uani 1 1 d . . .
C9 C 0.48719(14) 0.14803(12) 0.59207(5) 0.0218(3) Uani 1 1 d . . .
H9A H 0.5598 0.1723 0.5943 0.026 Uiso 1 1 calc R . .
C10 C 0.42518(15) 0.13045(13) 0.63548(6) 0.0251(4) Uani 1 1 d . . .
H10A H 0.4557 0.1425 0.6674 0.030 Uiso 1 1 calc R . .
C11 C 0.31720(15) 0.09476(12) 0.63090(6) 0.0253(4) Uani 1 1 d . . .
H11A H 0.2736 0.0826 0.6595 0.030 Uiso 1 1 calc R . .
C12 C 0.27611(14) 0.07779(13) 0.58255(6) 0.0259(3) Uani 1 1 d . . .
H12A H 0.2038 0.0532 0.5795 0.031 Uiso 1 1 calc R . .
C13 C 0.39707(11) 0.39071(11) 0.37534(5) 0.0149(3) Uani 1 1 d . . .
C14 C 0.33140(12) 0.40045(12) 0.41857(5) 0.0199(3) Uani 1 1 d . . .
H14A H 0.2781 0.3492 0.4258 0.024 Uiso 1 1 calc R . .
C15 C 0.34550(14) 0.48691(13) 0.45091(6) 0.0259(4) Uani 1 1 d . . .
H15A H 0.3016 0.4931 0.4798 0.031 Uiso 1 1 calc R . .
C16 C 0.42402(14) 0.56364(13) 0.44052(6) 0.0279(4) Uani 1 1 d . . .
H16A H 0.4339 0.6206 0.4626 0.033 Uiso 1 1 calc R . .
C17 C 0.48801(14) 0.55553(13) 0.39708(6) 0.0262(4) Uani 1 1 d . . .
H17A H 0.5402 0.6077 0.3897 0.031 Uiso 1 1 calc R . .
C18 C 0.47449(12) 0.46945(12) 0.36445(6) 0.0202(3) Uani 1 1 d . . .
H18A H 0.5174 0.4645 0.3352 0.024 Uiso 1 1 calc R . .
N1 N 0.61022(10) 0.16582(10) 0.50081(5) 0.0201(3) Uani 1 1 d . . .
N2 N 0.33392(11) 0.09446(11) 0.53996(5) 0.0228(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.723(2) . ?
B1 C2 1.7351(19) . ?
B1 B5 1.762(2) . ?
B1 B4 1.769(2) . ?
B1 B6 1.780(2) . ?
B1 H1 1.1000 . ?
B2 C2 1.729(2) . ?
B2 C1 1.732(2) . ?
B2 B8 1.763(2) . ?
B2 B7 1.767(2) . ?
B2 B3 1.775(2) . ?
B2 H2 1.1000 . ?
B3 C1 1.698(2) . ?
B3 B8 1.779(2) . ?
B3 B9 1.780(2) . ?
B3 B4 1.787(2) . ?
B3 H3 1.1000 . ?
B4 C1 1.706(2) . ?
B4 B5 1.771(2) . ?
B4 B9 1.780(2) . ?
B4 H4 1.1000 . ?
B5 B6 1.778(2) . ?
B5 B10 1.786(2) . ?
B5 B9 1.786(2) . ?
B5 H5 1.1000 . ?
B6 C2 1.711(2) . ?
B6 B10 1.777(2) . ?
B6 B7 1.779(2) . ?
B6 H6 1.1000 . ?
B7 C2 1.716(2) . ?
B7 B8 1.780(2) . ?
B7 B10 1.781(2) . ?
B7 H7 1.1000 . ?
B8 B10 1.783(2) . ?
B8 B9 1.785(2) . ?
B8 H8 1.1000 . ?
B9 B10 1.783(2) . ?
B9 H9 1.1000 . ?
B10 H10 1.1000 . ?
C1 C5 1.5101(17) . ?
C1 C2 1.7178(19) . ?
C2 C13 1.5059(18) . ?
C3 N1 1.3450(19) . ?
C3 C4 1.3944(19) . ?
C3 C8 1.4915(19) . ?
C4 C5 1.3859(19) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(2) . ?
C6 C7 1.385(2) . ?
C6 H6A 0.9300 . ?
C7 N1 1.3327(19) . ?
C7 H7A 0.9300 . ?
C8 N2 1.342(2) . ?
C8 C9 1.3935(19) . ?
C9 C10 1.383(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.384(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(2) . ?
C11 H11A 0.9300 . ?
C12 N2 1.3363(19) . ?
C12 H12A 0.9300 . ?
C13 C18 1.391(2) . ?
C13 C14 1.3917(19) . ?
C14 C15 1.390(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.379(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.390(2) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C2 59.57(8) . . ?
C1 B1 B5 105.27(11) . . ?
C2 B1 B5 105.64(10) . . ?
C1 B1 B4 58.46(8) . . ?
C2 B1 B4 106.78(10) . . ?
B5 B1 B4 60.19(9) . . ?
C1 B1 B6 105.94(10) . . ?
C2 B1 B6 58.23(8) . . ?
B5 B1 B6 60.26(9) . . ?
B4 B1 B6 108.53(11) . . ?
C1 B1 H1 123.6 . . ?
C2 B1 H1 123.2 . . ?
B5 B1 H1 122.8 . . ?
B4 B1 H1 121.6 . . ?
B6 B1 H1 122.0 . . ?
C2 B2 C1 59.52(8) . . ?
C2 B2 B8 106.09(10) . . ?
C1 B2 B8 105.20(10) . . ?
C2 B2 B7 58.79(8) . . ?
C1 B2 B7 106.46(10) . . ?
B8 B2 B7 60.55(9) . . ?
C2 B2 B3 106.41(10) . . ?
C1 B2 B3 57.90(8) . . ?
B8 B2 B3 60.35(9) . . ?
B7 B2 B3 108.92(11) . . ?
C2 B2 H2 123.0 . . ?
C1 B2 H2 123.7 . . ?
B8 B2 H2 122.6 . . ?
B7 B2 H2 121.4 . . ?
B3 B2 H2 121.9 . . ?
C1 B3 B2 59.76(9) . . ?
C1 B3 B8 105.97(11) . . ?
B2 B3 B8 59.48(9) . . ?
C1 B3 B9 105.33(11) . . ?
B2 B3 B9 107.59(11) . . ?
B8 B3 B9 60.23(9) . . ?
C1 B3 B4 58.54(8) . . ?
B2 B3 B4 107.88(11) . . ?
B8 B3 B4 108.09(11) . . ?
B9 B3 B4 59.87(9) . . ?
C1 B3 H3 123.8 . . ?
B2 B3 H3 121.6 . . ?
B8 B3 H3 122.1 . . ?
B9 B3 H3 122.4 . . ?
B4 B3 H3 121.7 . . ?
C1 B4 B1 59.41(8) . . ?
C1 B4 B5 105.62(11) . . ?
B1 B4 B5 59.70(9) . . ?
C1 B4 B9 104.98(11) . . ?
B1 B4 B9 107.86(11) . . ?
B5 B4 B9 60.40(9) . . ?
C1 B4 B3 58.11(8) . . ?
B1 B4 B3 107.42(11) . . ?
B5 B4 B3 107.96(11) . . ?
B9 B4 B3 59.85(9) . . ?
C1 B4 H4 124.3 . . ?
B1 B4 H4 121.7 . . ?
B5 B4 H4 122.0 . . ?
B9 B4 H4 122.3 . . ?
B3 B4 H4 122.0 . . ?
B1 B5 B4 60.10(9) . . ?
B1 B5 B6 60.36(9) . . ?
B4 B5 B6 108.54(11) . . ?
B1 B5 B10 108.02(11) . . ?
B4 B5 B10 108.17(11) . . ?
B6 B5 B10 59.81(9) . . ?
B1 B5 B9 107.91(11) . . ?
B4 B5 B9 60.06(9) . . ?
B6 B5 B9 107.87(11) . . ?
B10 B5 B9 59.89(9) . . ?
B1 B5 H5 121.6 . . ?
B4 B5 H5 121.4 . . ?
B6 B5 H5 121.5 . . ?
B10 B5 H5 121.8 . . ?
B9 B5 H5 121.9 . . ?
C2 B6 B10 105.83(11) . . ?
C2 B6 B5 106.00(10) . . ?
B10 B6 B5 60.32(9) . . ?
C2 B6 B7 58.88(8) . . ?
B10 B6 B7 60.12(9) . . ?
B5 B6 B7 108.35(11) . . ?
C2 B6 B1 59.58(8) . . ?
B10 B6 B1 107.64(11) . . ?
B5 B6 B1 59.38(9) . . ?
B7 B6 B1 107.97(10) . . ?
C2 B6 H6 123.6 . . ?
B10 B6 H6 122.1 . . ?
B5 B6 H6 122.0 . . ?
B7 B6 H6 121.5 . . ?
B1 B6 H6 121.8 . . ?
C2 B7 B2 59.49(8) . . ?
C2 B7 B6 58.56(8) . . ?
B2 B7 B6 107.58(10) . . ?
C2 B7 B8 105.90(11) . . ?
B2 B7 B8 59.61(9) . . ?
B6 B7 B8 107.88(11) . . ?
C2 B7 B10 105.39(10) . . ?
B2 B7 B10 107.52(11) . . ?
B6 B7 B10 59.87(9) . . ?
B8 B7 B10 60.09(9) . . ?
C2 B7 H7 123.8 . . ?
B2 B7 H7 121.8 . . ?
B6 B7 H7 121.9 . . ?
B8 B7 H7 122.1 . . ?
B10 B7 H7 122.4 . . ?
B2 B8 B3 60.16(9) . . ?
B2 B8 B7 59.85(9) . . ?
B3 B8 B7 108.21(11) . . ?
B2 B8 B10 107.62(11) . . ?
B3 B8 B10 107.87(11) . . ?
B7 B8 B10 59.99(9) . . ?
B2 B8 B9 107.88(11) . . ?
B3 B8 B9 59.92(9) . . ?
B7 B8 B9 108.11(11) . . ?
B10 B8 B9 59.95(9) . . ?
B2 B8 H8 121.9 . . ?
B3 B8 H8 121.6 . . ?
B7 B8 H8 121.6 . . ?
B10 B8 H8 121.9 . . ?
B9 B8 H8 121.7 . . ?
B3 B9 B4 60.27(9) . . ?
B3 B9 B10 107.82(11) . . ?
B4 B9 B10 107.89(11) . . ?
B3 B9 B8 59.85(9) . . ?
B4 B9 B8 108.11(11) . . ?
B10 B9 B8 59.95(9) . . ?
B3 B9 B5 107.61(11) . . ?
B4 B9 B5 59.55(9) . . ?
B10 B9 B5 60.05(9) . . ?
B8 B9 B5 107.79(11) . . ?
B3 B9 H9 121.8 . . ?
B4 B9 H9 121.7 . . ?
B10 B9 H9 121.7 . . ?
B8 B9 H9 121.7 . . ?
B5 B9 H9 122.0 . . ?
B6 B10 B7 60.01(9) . . ?
B6 B10 B9 108.07(11) . . ?
B7 B10 B9 108.16(11) . . ?
B6 B10 B8 107.85(10) . . ?
B7 B10 B8 59.92(9) . . ?
B9 B10 B8 60.09(9) . . ?
B6 B10 B5 59.87(9) . . ?
B7 B10 B5 107.92(11) . . ?
B9 B10 B5 60.07(9) . . ?
B8 B10 B5 107.91(11) . . ?
B6 B10 H10 121.8 . . ?
B7 B10 H10 121.7 . . ?
B9 B10 H10 121.6 . . ?
B8 B10 H10 121.8 . . ?
B5 B10 H10 121.8 . . ?
C5 C1 B3 121.24(11) . . ?
C5 C1 B4 121.71(11) . . ?
B3 C1 B4 63.35(9) . . ?
C5 C1 C2 117.86(10) . . ?
B3 C1 C2 110.49(10) . . ?
B4 C1 C2 110.51(10) . . ?
C5 C1 B1 117.86(11) . . ?
B3 C1 B1 113.86(10) . . ?
B4 C1 B1 62.13(9) . . ?
C2 C1 B1 60.57(8) . . ?
C5 C1 B2 117.37(10) . . ?
B3 C1 B2 62.34(9) . . ?
B4 C1 B2 113.82(10) . . ?
C2 C1 B2 60.17(8) . . ?
B1 C1 B2 111.89(10) . . ?
C13 C2 B6 121.73(11) . . ?
C13 C2 B7 123.83(11) . . ?
B6 C2 B7 62.55(8) . . ?
C13 C2 C1 117.86(10) . . ?
B6 C2 C1 109.30(10) . . ?
B7 C2 C1 109.40(10) . . ?
C13 C2 B2 119.44(11) . . ?
B6 C2 B2 112.58(10) . . ?
B7 C2 B2 61.71(9) . . ?
C1 C2 B2 60.31(8) . . ?
C13 C2 B1 115.97(11) . . ?
B6 C2 B1 62.19(8) . . ?
B7 C2 B1 113.03(10) . . ?
C1 C2 B1 59.86(8) . . ?
B2 C2 B1 111.41(10) . . ?
N1 C3 C4 122.97(13) . . ?
N1 C3 C8 116.98(12) . . ?
C4 C3 C8 120.04(13) . . ?
C5 C4 C3 119.31(13) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 117.93(12) . . ?
C4 C5 C1 120.85(12) . . ?
C6 C5 C1 121.21(12) . . ?
C7 C6 C5 118.53(13) . . ?
C7 C6 H6A 120.7 . . ?
C5 C6 H6A 120.7 . . ?
N1 C7 C6 124.43(14) . . ?
N1 C7 H7A 117.8 . . ?
C6 C7 H7A 117.8 . . ?
N2 C8 C9 122.58(13) . . ?
N2 C8 C3 116.31(12) . . ?
C9 C8 C3 121.09(14) . . ?
C10 C9 C8 118.65(15) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C9 C10 C11 119.32(14) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C12 C11 C10 117.93(14) . . ?
C12 C11 H11A 121.0 . . ?
C10 C11 H11A 121.0 . . ?
N2 C12 C11 124.05(16) . . ?
N2 C12 H12A 118.0 . . ?
C11 C12 H12A 118.0 . . ?
C18 C13 C14 119.25(13) . . ?
C18 C13 C2 119.38(12) . . ?
C14 C13 C2 121.35(13) . . ?
C15 C14 C13 119.93(14) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.59(15) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 119.75(14) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C18 120.12(15) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C13 120.34(14) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
C7 N1 C3 116.71(12) . . ?
C12 N2 C8 117.45(13) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.055
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2d
_database_code_depnum_ccdc_archive 'CCDC 1496515'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H26 B10 F4 Ir N4, F6 P, C H2 Cl2'
_chemical_formula_sum            'C38 H38 B10 Cl2 F10 Ir N4 P'
_chemical_formula_weight         1142.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '
_symmetry_space_group_name_Hall  '-C 2yc  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.094(3)
_cell_length_b                   11.9824(8)
_cell_length_c                   19.1819(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1890(10)
_cell_angle_gamma                90.00
_cell_volume                     8973.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5008
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.51

_exptl_crystal_description       bolck
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4480
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_T_max  0.7192
_exptl_absorpt_process_details   'TWINABS (Bruker, 2011)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10315
_diffrn_reflns_av_R_equivalents  0.0014
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         27.54
_reflns_number_total             10300
_reflns_number_gt                8200
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0922P)²+4.2005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10380
_refine_ls_number_parameters     746
_refine_ls_number_restraints     1229
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1622
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.9015(2) 0.3816(6) 0.7788(4) 0.0201(15) Uani 1 1 d . . .
H1 H 0.9245 0.3374 0.7729 0.024 Uiso 1 1 calc R . .
B2 B 0.8596(2) 0.3297(6) 0.7374(4) 0.0219(16) Uani 1 1 d . . .
H2 H 0.8551 0.2512 0.7039 0.026 Uiso 1 1 calc R . .
B3 B 0.83450(19) 0.3648(6) 0.7945(4) 0.0189(15) Uani 1 1 d . . .
H3 H 0.8132 0.3096 0.7987 0.023 Uiso 1 1 calc R . .
B4 B 0.8614(2) 0.4387(6) 0.8719(4) 0.0200(15) Uani 1 1 d . . .
H4 H 0.8582 0.4320 0.9276 0.024 Uiso 1 1 calc R . .
B5 B 0.8993(2) 0.5300(6) 0.7839(5) 0.0229(16) Uani 1 1 d . . .
H5 H 0.9211 0.5842 0.7811 0.028 Uiso 1 1 calc R . .
B6 B 0.8726(2) 0.4564(7) 0.7062(5) 0.0231(16) Uani 1 1 d . . .
H6 H 0.8765 0.4632 0.6511 0.028 Uiso 1 1 calc R . .
B7 B 0.8307(2) 0.4440(7) 0.7142(4) 0.0238(17) Uani 1 1 d . . .
H7 H 0.8071 0.4419 0.6653 0.029 Uiso 1 1 calc R . .
B8 B 0.8319(2) 0.5121(7) 0.7989(5) 0.0251(17) Uani 1 1 d . . .
H8 H 0.8089 0.5549 0.8058 0.030 Uiso 1 1 calc R . .
B9 B 0.8744(2) 0.5647(6) 0.8399(4) 0.0213(16) Uani 1 1 d . . .
H9 H 0.8795 0.6426 0.8739 0.026 Uiso 1 1 calc R . .
B10 B 0.8556(2) 0.5690(7) 0.7433(5) 0.0262(18) Uani 1 1 d . . .
H10 H 0.8481 0.6496 0.7130 0.031 Uiso 1 1 calc R . .
C1 C 0.81678(17) -0.0341(5) 1.0786(4) 0.0168(13) Uani 1 1 d . . .
C2 C 0.83023(16) -0.0121(5) 1.1548(3) 0.0161(13) Uani 1 1 d . . .
C3 C 0.81432(17) -0.0613(5) 1.2012(3) 0.0166(13) Uani 1 1 d . . .
C4 C 0.78485(19) -0.1259(6) 1.1762(4) 0.0239(15) Uani 1 1 d . . .
H4A H 0.7741 -0.1575 1.2088 0.029 Uiso 1 1 calc R . .
C5 C 0.77203(17) -0.1416(5) 1.1012(4) 0.0210(14) Uani 1 1 d . . .
C6 C 0.78713(17) -0.1000(6) 1.0526(4) 0.0211(14) Uani 1 1 d . . .
H6A H 0.7777 -0.1154 1.0017 0.025 Uiso 1 1 calc R . .
C7 C 0.86050(16) 0.0597(5) 1.1776(4) 0.0172(13) Uani 1 1 d . . .
C8 C 0.87837(17) 0.0939(6) 1.2488(4) 0.0218(14) Uani 1 1 d . . .
H8A H 0.8708 0.0712 1.2887 0.026 Uiso 1 1 calc R . .
C9 C 0.90708(19) 0.1608(7) 1.2612(4) 0.0305(17) Uani 1 1 d . . .
H9A H 0.9195 0.1832 1.3098 0.037 Uiso 1 1 calc R . .
C10 C 0.91754(19) 0.1951(6) 1.2028(4) 0.0292(16) Uani 1 1 d . . .
H10A H 0.9370 0.2418 1.2102 0.035 Uiso 1 1 calc R . .
C11 C 0.89919(17) 0.1601(6) 1.1343(4) 0.0223(14) Uani 1 1 d . . .
H11A H 0.9064 0.1832 1.0942 0.027 Uiso 1 1 calc R . .
C12 C 0.81000(17) 0.1617(5) 0.9921(4) 0.0190(13) Uani 1 1 d . . .
C13 C 0.78385(15) 0.1457(5) 0.9254(3) 0.0146(12) Uani 1 1 d . . .
C14 C 0.76024(17) 0.2326(6) 0.8981(3) 0.0193(13) Uani 1 1 d . . .
C15 C 0.76245(18) 0.3340(6) 0.9345(4) 0.0219(14) Uani 1 1 d . . .
H15A H 0.7469 0.3931 0.9149 0.026 Uiso 1 1 calc R . .
C16 C 0.7879(2) 0.3447(6) 0.9997(4) 0.0274(16) Uani 1 1 d . . .
C17 C 0.81148(17) 0.2625(5) 1.0296(4) 0.0197(13) Uani 1 1 d . . .
H17A H 0.8286 0.2742 1.0754 0.024 Uiso 1 1 calc R . .
C18 C 0.78435(17) 0.0404(5) 0.8873(4) 0.0172(13) Uani 1 1 d . . .
C19 C 0.76025(17) 0.0018(6) 0.8228(4) 0.0217(14) Uani 1 1 d . . .
H19A H 0.7403 0.0445 0.7998 0.026 Uiso 1 1 calc R . .
C20 C 0.76556(18) -0.0982(7) 0.7929(4) 0.0278(16) Uani 1 1 d . . .
H20A H 0.7496 -0.1235 0.7483 0.033 Uiso 1 1 calc R . .
C21 C 0.79389(19) -0.1618(6) 0.8275(4) 0.0258(15) Uani 1 1 d . . .
H21A H 0.7976 -0.2312 0.8073 0.031 Uiso 1 1 calc R . .
C22 C 0.81674(17) -0.1229(5) 0.8918(4) 0.0186(13) Uani 1 1 d . . .
H22A H 0.8363 -0.1668 0.9161 0.022 Uiso 1 1 calc R . .
C23 C 0.90240(16) 0.0363(5) 0.9579(3) 0.0148(12) Uani 1 1 d . . .
C24 C 0.92193(17) 0.0646(6) 0.9136(4) 0.0212(14) Uani 1 1 d . . .
H24A H 0.9406 0.0188 0.9121 0.025 Uiso 1 1 calc R . .
C25 C 0.91400(16) 0.1605(5) 0.8713(3) 0.0181(13) Uani 1 1 d . . .
H25A H 0.9271 0.1801 0.8400 0.022 Uiso 1 1 calc R . .
C26 C 0.88720(15) 0.2278(5) 0.8744(3) 0.0141(12) Uani 1 1 d . . .
C27 C 0.86821(16) 0.1935(5) 0.9193(3) 0.0140(12) Uani 1 1 d . . .
H27A H 0.8496 0.2384 0.9219 0.017 Uiso 1 1 calc R . .
C28 C 0.87719(15) 0.3330(5) 0.8314(3) 0.0151(12) Uani 1 1 d . . .
C29 C 0.90038(18) 0.4505(5) 0.8584(4) 0.0213(14) Uani 1 1 d . . .
C30 C 0.93202(18) 0.4387(6) 0.9269(4) 0.0236(15) Uani 1 1 d . . .
H30A H 0.9287 0.3682 0.9518 0.028 Uiso 1 1 calc R . .
C31 C 0.9340(2) 0.5328(7) 0.9813(4) 0.0320(18) Uani 1 1 d . . .
H31A H 0.9535 0.5203 1.0255 0.048 Uiso 1 1 calc R . .
H31B H 0.9128 0.5344 0.9947 0.048 Uiso 1 1 calc R . .
H31C H 0.9368 0.6041 0.9590 0.048 Uiso 1 1 calc R . .
C32 C 0.9660(2) 0.4271(8) 0.9119(5) 0.0380(19) Uani 1 1 d . . .
H32A H 0.9845 0.4178 0.9585 0.057 Uiso 1 1 calc R . .
H32B H 0.9703 0.4942 0.8869 0.057 Uiso 1 1 calc R . .
H32C H 0.9653 0.3617 0.8808 0.057 Uiso 1 1 calc R . .
C33 C 0.90843(16) -0.0635(5) 1.0054(3) 0.0155(13) Uani 1 1 d . . .
C34 C 0.93800(16) -0.1272(5) 1.0210(4) 0.0211(14) Uani 1 1 d . . .
H34A H 0.9555 -0.1088 1.0002 0.025 Uiso 1 1 calc R . .
C35 C 0.94163(18) -0.2174(6) 1.0672(4) 0.0240(15) Uani 1 1 d . . .
H35A H 0.9620 -0.2608 1.0794 0.029 Uiso 1 1 calc R . .
C36 C 0.91580(19) -0.2451(6) 1.0960(4) 0.0272(16) Uani 1 1 d . . .
H36A H 0.9176 -0.3084 1.1268 0.033 Uiso 1 1 calc R . .
C37 C 0.88730(19) -0.1775(5) 1.0783(4) 0.0219(14) Uani 1 1 d . . .
H37A H 0.8695 -0.1959 1.0981 0.026 Uiso 1 1 calc R . .
F1 F 0.82786(11) -0.0506(3) 1.2753(2) 0.0278(10) Uani 1 1 d . . .
F2 F 0.74302(12) -0.2025(4) 1.0756(2) 0.0366(11) Uani 1 1 d . . .
F3 F 0.73481(11) 0.2215(4) 0.8338(2) 0.0307(10) Uani 1 1 d . . .
F4 F 0.79014(12) 0.4430(4) 1.0362(3) 0.0372(11) Uani 1 1 d . . .
Ir1 Ir 0.843718(6) 0.035437(19) 1.018766(12) 0.01239(9) Uani 1 1 d . . .
N1 N 0.87085(13) 0.0934(4) 1.1203(3) 0.0136(10) Uani 1 1 d . . .
N2 N 0.81210(13) -0.0238(4) 0.9215(3) 0.0160(11) Uani 1 1 d . . .
N3 N 0.87530(13) 0.0989(4) 0.9591(3) 0.0136(10) Uani 1 1 d . . .
N4 N 0.88312(13) -0.0869(4) 1.0348(3) 0.0164(11) Uani 1 1 d . . .
C38 C 0.0000 0.4461(9) 0.2500 0.037(3) Uani 1 2 d SD . .
H38A H 0.0049 0.3900 0.2233 0.045 Uiso 0.50 1 d PR . .
H38B H -0.0133 0.4119 0.2823 0.045 Uiso 0.50 1 d PR . .
Cl1 Cl -0.0269(3) 0.5517(8) 0.2004(6) 0.087(4) Uani 0.50 1 d PD . .
Cl2 Cl 0.0363(3) 0.5028(8) 0.3141(6) 0.060(2) Uani 0.50 1 d PD . .
C39 C 1.0000 0.9644(10) 0.2500 0.053(4) Uani 1 2 d SD . .
H39A H 1.0113 0.9821 0.3056 0.064 Uiso 0.50 1 d PR . .
H39B H 1.0012 1.0294 0.2260 0.064 Uiso 0.50 1 d PR . .
Cl3 Cl 0.95819(14) 0.9238(5) 0.2447(3) 0.0573(13) Uani 0.50 1 d PD . .
Cl4 Cl 1.02306(19) 0.8518(7) 0.2323(4) 0.085(2) Uani 0.50 1 d PD . .
P1A P 0.9920(2) 0.1963(7) 0.0903(5) 0.0217(14) Uani 0.482(4) 1 d PDU A 1
F5A F 0.9875(3) 0.1785(11) 0.0056(5) 0.041(3) Uani 0.482(4) 1 d PDU A 1
F6A F 0.9967(4) 0.2127(11) 0.1758(5) 0.033(3) Uani 0.482(4) 1 d PDU A 1
F7A F 0.9648(3) 0.0987(10) 0.0863(6) 0.028(2) Uani 0.482(4) 1 d PDU A 1
F8A F 0.9616(4) 0.2856(11) 0.0706(6) 0.039(3) Uani 0.482(4) 1 d PDU A 1
F9A F 1.0188(4) 0.2935(10) 0.0948(6) 0.040(3) Uani 0.482(4) 1 d PDU A 1
F10A F 1.0222(3) 0.1058(10) 0.1108(6) 0.028(2) Uani 0.482(4) 1 d PDU A 1
P1B P 0.9946(3) 0.2032(10) 0.0853(8) 0.024(2) Uani 0.291(9) 1 d PDU B 2
F5B F 0.9877(5) 0.2058(16) -0.0015(7) 0.039(5) Uani 0.291(9) 1 d PDU B 2
F6B F 1.0020(5) 0.2031(16) 0.1720(7) 0.029(4) Uani 0.291(9) 1 d PDU B 2
F7B F 0.9581(3) 0.1478(15) 0.0736(10) 0.037(3) Uani 0.291(9) 1 d PDU B 2
F8B F 0.9781(5) 0.3253(11) 0.0803(8) 0.035(3) Uani 0.291(9) 1 d PDU B 2
F9B F 1.0317(3) 0.2560(14) 0.0967(9) 0.032(4) Uani 0.291(9) 1 d PDU B 2
F10B F 1.0112(4) 0.0817(10) 0.0895(10) 0.034(3) Uani 0.291(9) 1 d PDU B 2
P1C P 0.9898(3) 0.2021(12) 0.0808(8) 0.026(2) Uani 0.227(9) 1 d PDU C 3
F5C F 0.9896(6) 0.1981(19) -0.0028(8) 0.035(5) Uani 0.227(9) 1 d PDU C 3
F6C F 0.9898(5) 0.2072(18) 0.1636(8) 0.029(4) Uani 0.227(9) 1 d PDU C 3
F7C F 0.9506(3) 0.2423(17) 0.0538(10) 0.027(4) Uani 0.227(9) 1 d PDU C 3
F8C F 1.0020(5) 0.3292(12) 0.0854(10) 0.032(4) Uani 0.227(9) 1 d PDU C 3
F9C F 1.0287(4) 0.161(2) 0.1069(11) 0.036(4) Uani 0.227(9) 1 d PDU C 3
F10C F 0.9772(6) 0.0751(12) 0.0749(11) 0.037(4) Uani 0.227(9) 1 d PDU C 3


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C28 1.726(10) . ?
B1 C29 1.749(10) . ?
B1 B2 1.766(11) . ?
B1 B6 1.767(11) . ?
B1 B5 1.785(11) . ?
B1 H1 1.1200 . ?
B2 C28 1.721(10) . ?
B2 B6 1.774(11) . ?
B2 B3 1.776(11) . ?
B2 B7 1.777(11) . ?
B2 H2 1.1200 . ?
B3 C28 1.717(9) . ?
B3 B8 1.772(11) . ?
B3 B7 1.774(11) . ?
B3 B4 1.785(10) . ?
B3 H3 1.1200 . ?
B4 C29 1.708(11) . ?
B4 C28 1.717(10) . ?
B4 B8 1.773(11) . ?
B4 B9 1.773(11) . ?
B4 H4 1.1200 . ?
B5 C29 1.706(10) . ?
B5 B9 1.752(12) . ?
B5 B10 1.784(11) . ?
B5 B6 1.784(12) . ?
B5 H5 1.1200 . ?
B6 B10 1.769(13) . ?
B6 B7 1.781(12) . ?
B6 H6 1.1200 . ?
B7 B10 1.801(12) . ?
B7 B8 1.804(12) . ?
B7 H7 1.1200 . ?
B8 B10 1.787(13) . ?
B8 B9 1.789(11) . ?
B8 H8 1.1200 . ?
B9 C29 1.704(10) . ?
B9 B10 1.773(12) . ?
B9 H9 1.1200 . ?
B10 H10 1.1200 . ?
C1 C6 1.406(9) . ?
C1 C2 1.417(9) . ?
C1 Ir1 2.007(6) . ?
C2 C3 1.390(9) . ?
C2 C7 1.462(9) . ?
C3 F1 1.362(7) . ?
C3 C4 1.390(10) . ?
C4 C5 1.382(10) . ?
C4 H4A 0.9500 . ?
C5 F2 1.352(8) . ?
C5 C6 1.365(9) . ?
C6 H6A 0.9500 . ?
C7 N1 1.358(8) . ?
C7 C8 1.395(9) . ?
C8 C9 1.385(10) . ?
C8 H8A 0.9500 . ?
C9 C10 1.383(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.360(10) . ?
C10 H10A 0.9500 . ?
C11 N1 1.368(8) . ?
C11 H11A 0.9500 . ?
C12 C17 1.398(9) . ?
C12 C13 1.405(9) . ?
C12 Ir1 2.007(6) . ?
C13 C14 1.408(9) . ?
C13 C18 1.461(9) . ?
C14 F3 1.351(7) . ?
C14 C15 1.391(10) . ?
C15 C16 1.363(10) . ?
C15 H15A 0.9500 . ?
C16 F4 1.358(8) . ?
C16 C17 1.374(10) . ?
C17 H17A 0.9500 . ?
C18 N2 1.362(8) . ?
C18 C19 1.400(9) . ?
C19 C20 1.375(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.376(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(9) . ?
C21 H21A 0.9500 . ?
C22 N2 1.356(8) . ?
C22 H22A 0.9500 . ?
C23 N3 1.349(8) . ?
C23 C24 1.381(9) . ?
C23 C33 1.477(9) . ?
C24 C25 1.386(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.393(8) . ?
C26 C28 1.492(8) . ?
C27 N3 1.347(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.689(9) . ?
C29 C30 1.540(10) . ?
C30 C32 1.518(11) . ?
C30 C31 1.522(10) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N4 1.358(8) . ?
C33 C34 1.386(9) . ?
C34 C35 1.377(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.381(10) . ?
C35 H35A 0.9500 . ?
C36 C37 1.376(9) . ?
C36 H36A 0.9500 . ?
C37 N4 1.348(8) . ?
C37 H37A 0.9500 . ?
Ir1 N2 2.040(5) . ?
Ir1 N1 2.040(5) . ?
Ir1 N3 2.121(5) . ?
Ir1 N4 2.134(5) . ?
C38 Cl2 1.747(10) . ?
C38 Cl2 1.747(10) 2 ?
C38 Cl1 1.752(10) 2 ?
C38 Cl1 1.752(10) . ?
C38 H38A 0.9039 . ?
C38 H38B 1.0297 . ?
Cl1 Cl2 0.709(16) 2 ?
Cl1 Cl1 2.42(2) 2 ?
Cl2 Cl1 0.709(16) 2 ?
C39 Cl4 1.742(10) . ?
C39 Cl4 1.742(10) 2_755 ?
C39 Cl3 1.758(6) . ?
C39 Cl3 1.758(6) 2_755 ?
C39 H39A 1.0428 . ?
C39 H39B 0.9138 . ?
Cl3 Cl4 1.149(9) 2_755 ?
Cl4 Cl3 1.149(9) 2_755 ?
Cl4 Cl4 2.204(14) 2_755 ?
P1A F9A 1.589(9) . ?
P1A F5A 1.592(9) . ?
P1A F8A 1.598(9) . ?
P1A F6A 1.602(9) . ?
P1A F7A 1.601(9) . ?
P1A F10A 1.603(9) . ?
P1B F7B 1.591(11) . ?
P1B F6B 1.594(11) . ?
P1B F10B 1.599(11) . ?
P1B F9B 1.600(11) . ?
P1B F5B 1.600(11) . ?
P1B F8B 1.602(11) . ?
P1C F6C 1.590(11) . ?
P1C F9C 1.595(11) . ?
P1C F8C 1.597(11) . ?
P1C F10C 1.600(11) . ?
P1C F5C 1.601(11) . ?
P1C F7C 1.604(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 B1 C29 58.1(4) . . ?
C28 B1 B2 59.0(4) . . ?
C29 B1 B2 105.8(5) . . ?
C28 B1 B6 105.3(5) . . ?
C29 B1 B6 104.7(5) . . ?
B2 B1 B6 60.3(4) . . ?
C28 B1 B5 104.8(5) . . ?
C29 B1 B5 57.7(4) . . ?
B2 B1 B5 108.5(5) . . ?
B6 B1 B5 60.3(4) . . ?
C28 B1 H1 124.0 . . ?
C29 B1 H1 124.3 . . ?
B2 B1 H1 121.5 . . ?
B6 B1 H1 122.8 . . ?
B5 B1 H1 122.3 . . ?
C28 B2 B1 59.3(4) . . ?
C28 B2 B6 105.2(5) . . ?
B1 B2 B6 59.9(4) . . ?
C28 B2 B3 58.8(4) . . ?
B1 B2 B3 108.1(5) . . ?
B6 B2 B3 107.4(5) . . ?
C28 B2 B7 105.8(5) . . ?
B1 B2 B7 108.8(5) . . ?
B6 B2 B7 60.2(5) . . ?
B3 B2 B7 59.9(4) . . ?
C28 B2 H2 124.0 . . ?
B1 B2 H2 121.1 . . ?
B6 B2 H2 122.6 . . ?
B3 B2 H2 121.9 . . ?
B7 B2 H2 121.7 . . ?
C28 B3 B8 105.7(5) . . ?
C28 B3 B7 106.1(5) . . ?
B8 B3 B7 61.2(5) . . ?
C28 B3 B2 59.0(4) . . ?
B8 B3 B2 108.7(5) . . ?
B7 B3 B2 60.1(4) . . ?
C28 B3 B4 58.7(4) . . ?
B8 B3 B4 59.8(4) . . ?
B7 B3 B4 108.7(5) . . ?
B2 B3 B4 107.6(5) . . ?
C28 B3 H3 124.1 . . ?
B8 B3 H3 121.7 . . ?
B7 B3 H3 121.4 . . ?
B2 B3 H3 121.6 . . ?
B4 B3 H3 121.8 . . ?
C29 B4 C28 59.1(4) . . ?
C29 B4 B8 106.3(6) . . ?
C28 B4 B8 105.6(5) . . ?
C29 B4 B9 58.6(4) . . ?
C28 B4 B9 105.9(5) . . ?
B8 B4 B9 60.6(5) . . ?
C29 B4 B3 106.3(5) . . ?
C28 B4 B3 58.7(4) . . ?
B8 B4 B3 59.7(4) . . ?
B9 B4 B3 108.0(6) . . ?
C29 B4 H4 123.1 . . ?
C28 B4 H4 123.6 . . ?
B8 B4 H4 122.4 . . ?
B9 B4 H4 122.0 . . ?
B3 B4 H4 122.1 . . ?
C29 B5 B9 59.0(4) . . ?
C29 B5 B10 105.7(6) . . ?
B9 B5 B10 60.2(5) . . ?
C29 B5 B6 105.8(5) . . ?
B9 B5 B6 107.7(6) . . ?
B10 B5 B6 59.4(5) . . ?
C29 B5 B1 60.1(4) . . ?
B9 B5 B1 108.6(5) . . ?
B10 B5 B1 107.3(6) . . ?
B6 B5 B1 59.3(4) . . ?
C29 B5 H5 123.4 . . ?
B9 B5 H5 121.3 . . ?
B10 B5 H5 122.6 . . ?
B6 B5 H5 122.7 . . ?
B1 B5 H5 121.4 . . ?
B1 B6 B10 108.8(6) . . ?
B1 B6 B2 59.9(4) . . ?
B10 B6 B2 108.6(6) . . ?
B1 B6 B7 108.6(5) . . ?
B10 B6 B7 61.0(5) . . ?
B2 B6 B7 60.0(5) . . ?
B1 B6 B5 60.3(4) . . ?
B10 B6 B5 60.3(5) . . ?
B2 B6 B5 108.2(6) . . ?
B7 B6 B5 109.1(6) . . ?
B1 B6 H6 121.4 . . ?
B10 B6 H6 121.0 . . ?
B2 B6 H6 121.8 . . ?
B7 B6 H6 121.0 . . ?
B5 B6 H6 121.3 . . ?
B3 B7 B2 60.0(4) . . ?
B3 B7 B6 107.2(5) . . ?
B2 B7 B6 59.8(5) . . ?
B3 B7 B10 106.8(5) . . ?
B2 B7 B10 107.1(6) . . ?
B6 B7 B10 59.2(5) . . ?
B3 B7 B8 59.4(4) . . ?
B2 B7 B8 107.2(5) . . ?
B6 B7 B8 106.6(6) . . ?
B10 B7 B8 59.4(5) . . ?
B3 B7 H7 122.2 . . ?
B2 B7 H7 121.9 . . ?
B6 B7 H7 122.5 . . ?
B10 B7 H7 122.5 . . ?
B8 B7 H7 122.5 . . ?
B3 B8 B4 60.5(4) . . ?
B3 B8 B10 107.5(6) . . ?
B4 B8 B10 107.3(6) . . ?
B3 B8 B9 107.9(5) . . ?
B4 B8 B9 59.7(4) . . ?
B10 B8 B9 59.4(5) . . ?
B3 B8 B7 59.5(4) . . ?
B4 B8 B7 107.9(6) . . ?
B10 B8 B7 60.2(5) . . ?
B9 B8 B7 107.7(6) . . ?
B3 B8 H8 121.8 . . ?
B4 B8 H8 121.8 . . ?
B10 B8 H8 122.2 . . ?
B9 B8 H8 122.0 . . ?
B7 B8 H8 121.8 . . ?
C29 B9 B5 59.1(4) . . ?
C29 B9 B10 106.3(6) . . ?
B5 B9 B10 60.8(5) . . ?
C29 B9 B4 58.8(4) . . ?
B5 B9 B4 107.9(5) . . ?
B10 B9 B4 107.9(6) . . ?
C29 B9 B8 105.7(5) . . ?
B5 B9 B8 108.8(6) . . ?
B10 B9 B8 60.2(5) . . ?
B4 B9 B8 59.7(4) . . ?
C29 B9 H9 123.8 . . ?
B5 B9 H9 121.1 . . ?
B10 B9 H9 121.7 . . ?
B4 B9 H9 122.0 . . ?
B8 B9 H9 122.0 . . ?
B6 B10 B9 107.5(6) . . ?
B6 B10 B5 60.3(5) . . ?
B9 B10 B5 59.0(5) . . ?
B6 B10 B8 107.8(6) . . ?
B9 B10 B8 60.3(5) . . ?
B5 B10 B8 107.5(5) . . ?
B6 B10 B7 59.8(5) . . ?
B9 B10 B7 108.6(6) . . ?
B5 B10 B7 108.3(6) . . ?
B8 B10 B7 60.4(5) . . ?
B6 B10 H10 121.9 . . ?
B9 B10 H10 121.9 . . ?
B5 B10 H10 122.0 . . ?
B8 B10 H10 121.7 . . ?
B7 B10 H10 121.2 . . ?
C6 C1 C2 119.1(6) . . ?
C6 C1 Ir1 127.0(5) . . ?
C2 C1 Ir1 113.9(4) . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 C7 125.7(6) . . ?
C1 C2 C7 116.1(6) . . ?
F1 C3 C2 120.6(6) . . ?
F1 C3 C4 116.1(6) . . ?
C2 C3 C4 123.3(6) . . ?
C5 C4 C3 116.3(6) . . ?
C5 C4 H4A 121.8 . . ?
C3 C4 H4A 121.8 . . ?
F2 C5 C6 119.1(6) . . ?
F2 C5 C4 117.2(6) . . ?
C6 C5 C4 123.6(6) . . ?
C5 C6 C1 119.5(6) . . ?
C5 C6 H6A 120.3 . . ?
C1 C6 H6A 120.3 . . ?
N1 C7 C8 120.2(6) . . ?
N1 C7 C2 112.6(5) . . ?
C8 C7 C2 127.2(6) . . ?
C9 C8 C7 119.9(6) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 118.2(7) . . ?
C11 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C10 C11 N1 123.5(6) . . ?
C10 C11 H11A 118.3 . . ?
N1 C11 H11A 118.3 . . ?
C17 C12 C13 119.0(6) . . ?
C17 C12 Ir1 127.2(5) . . ?
C13 C12 Ir1 113.6(5) . . ?
C12 C13 C14 118.7(6) . . ?
C12 C13 C18 116.6(6) . . ?
C14 C13 C18 124.6(6) . . ?
F3 C14 C15 117.1(6) . . ?
F3 C14 C13 120.9(6) . . ?
C15 C14 C13 122.0(6) . . ?
C16 C15 C14 117.0(6) . . ?
C16 C15 H15A 121.5 . . ?
C14 C15 H15A 121.5 . . ?
F4 C16 C15 117.6(6) . . ?
F4 C16 C17 118.7(6) . . ?
C15 C16 C17 123.6(6) . . ?
C16 C17 C12 119.6(6) . . ?
C16 C17 H17A 120.2 . . ?
C12 C17 H17A 120.2 . . ?
N2 C18 C19 119.6(6) . . ?
N2 C18 C13 112.8(6) . . ?
C19 C18 C13 127.6(6) . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C22 118.8(7) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
N2 C22 C21 121.7(6) . . ?
N2 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
N3 C23 C24 121.1(6) . . ?
N3 C23 C33 114.8(5) . . ?
C24 C23 C33 124.1(6) . . ?
C23 C24 C25 119.2(6) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 117.5(6) . . ?
C25 C26 C28 123.7(6) . . ?
C27 C26 C28 118.8(5) . . ?
N3 C27 C26 122.4(6) . . ?
N3 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
C26 C28 C29 120.2(5) . . ?
C26 C28 B3 119.0(5) . . ?
C29 C28 B3 110.3(5) . . ?
C26 C28 B4 116.8(5) . . ?
C29 C28 B4 60.2(4) . . ?
B3 C28 B4 62.6(4) . . ?
C26 C28 B2 120.9(5) . . ?
C29 C28 B2 110.7(5) . . ?
B3 C28 B2 62.2(4) . . ?
B4 C28 B2 113.4(5) . . ?
C26 C28 B1 119.9(5) . . ?
C29 C28 B1 61.6(4) . . ?
B3 C28 B1 112.8(5) . . ?
B4 C28 B1 112.7(5) . . ?
B2 C28 B1 61.6(4) . . ?
C30 C29 C28 115.5(5) . . ?
C30 C29 B9 124.0(6) . . ?
C28 C29 B9 110.4(5) . . ?
C30 C29 B5 124.1(6) . . ?
C28 C29 B5 110.1(5) . . ?
B9 C29 B5 61.8(5) . . ?
C30 C29 B4 116.4(6) . . ?
C28 C29 B4 60.7(4) . . ?
B9 C29 B4 62.6(5) . . ?
B5 C29 B4 113.2(6) . . ?
C30 C29 B1 117.2(6) . . ?
C28 C29 B1 60.3(4) . . ?
B9 C29 B1 112.6(5) . . ?
B5 C29 B1 62.2(4) . . ?
B4 C29 B1 112.0(5) . . ?
C32 C30 C31 110.1(7) . . ?
C32 C30 C29 115.4(6) . . ?
C31 C30 C29 111.5(6) . . ?
C32 C30 H30A 106.4 . . ?
C31 C30 H30A 106.4 . . ?
C29 C30 H30A 106.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C34 122.0(6) . . ?
N4 C33 C23 114.9(5) . . ?
C34 C33 C23 123.1(6) . . ?
C35 C34 C33 118.9(6) . . ?
C35 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C34 C35 C36 120.2(6) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C37 C36 C35 117.5(6) . . ?
C37 C36 H36A 121.3 . . ?
C35 C36 H36A 121.3 . . ?
N4 C37 C36 124.1(6) . . ?
N4 C37 H37A 117.9 . . ?
C36 C37 H37A 117.9 . . ?
C12 Ir1 C1 89.9(3) . . ?
C12 Ir1 N2 80.6(2) . . ?
C1 Ir1 N2 94.1(2) . . ?
C12 Ir1 N1 96.6(2) . . ?
C1 Ir1 N1 80.2(2) . . ?
N2 Ir1 N1 173.7(2) . . ?
C12 Ir1 N3 94.7(2) . . ?
C1 Ir1 N3 175.3(2) . . ?
N2 Ir1 N3 87.3(2) . . ?
N1 Ir1 N3 98.55(19) . . ?
C12 Ir1 N4 170.7(2) . . ?
C1 Ir1 N4 99.3(2) . . ?
N2 Ir1 N4 97.5(2) . . ?
N1 Ir1 N4 86.1(2) . . ?
N3 Ir1 N4 76.1(2) . . ?
C7 N1 C11 118.5(5) . . ?
C7 N1 Ir1 117.1(4) . . ?
C11 N1 Ir1 124.4(4) . . ?
C22 N2 C18 120.0(6) . . ?
C22 N2 Ir1 123.7(4) . . ?
C18 N2 Ir1 116.3(4) . . ?
C27 N3 C23 119.4(5) . . ?
C27 N3 Ir1 123.2(4) . . ?
C23 N3 Ir1 117.3(4) . . ?
C37 N4 C33 117.2(6) . . ?
C37 N4 Ir1 125.9(4) . . ?
C33 N4 Ir1 116.3(4) . . ?
Cl2 C38 Cl2 134.2(9) . 2 ?
Cl2 C38 Cl1 23.4(5) . 2 ?
Cl2 C38 Cl1 110.8(8) 2 2 ?
Cl2 C38 Cl1 110.8(8) . . ?
Cl2 C38 Cl1 23.4(5) 2 . ?
Cl1 C38 Cl1 87.5(9) 2 . ?
Cl2 C38 H38A 113.4 . . ?
Cl2 C38 H38A 100.4 2 . ?
Cl1 C38 H38A 129.2 2 . ?
Cl1 C38 H38A 116.2 . . ?
Cl2 C38 H38B 103.1 . . ?
Cl2 C38 H38B 94.8 2 . ?
Cl1 C38 H38B 108.8 2 . ?
Cl1 C38 H38B 104.6 . . ?
H38A C38 H38B 107.3 . . ?
Cl2 Cl1 C38 77.9(12) 2 . ?
Cl2 Cl1 Cl1 124.0(13) 2 2 ?
C38 Cl1 Cl1 46.2(5) . 2 ?
Cl1 Cl2 C38 78.7(13) 2 . ?
Cl4 C39 Cl4 78.5(8) . 2_755 ?
Cl4 C39 Cl3 110.8(7) . . ?
Cl4 C39 Cl3 38.3(3) 2_755 . ?
Cl4 C39 Cl3 38.3(3) . 2_755 ?
Cl4 C39 Cl3 110.8(7) 2_755 2_755 ?
Cl3 C39 Cl3 147.8(9) . 2_755 ?
Cl4 C39 H39A 105.2 . . ?
Cl4 C39 H39A 93.1 2_755 . ?
Cl3 C39 H39A 103.3 . . ?
Cl3 C39 H39A 83.3 2_755 . ?
Cl4 C39 H39B 116.3 . . ?
Cl4 C39 H39B 151.2 2_755 . ?
Cl3 C39 H39B 114.4 . . ?
Cl3 C39 H39B 93.4 2_755 . ?
H39A C39 H39B 105.4 . . ?
Cl4 Cl3 C39 70.1(5) 2_755 . ?
Cl3 Cl4 C39 71.6(4) 2_755 . ?
Cl3 Cl4 Cl4 114.8(5) 2_755 2_755 ?
C39 Cl4 Cl4 50.8(4) . 2_755 ?
F9A P1A F5A 90.6(6) . . ?
F9A P1A F8A 90.0(6) . . ?
F5A P1A F8A 90.9(6) . . ?
F9A P1A F6A 89.7(6) . . ?
F5A P1A F6A 179.3(8) . . ?
F8A P1A F6A 89.8(6) . . ?
F9A P1A F7A 179.6(8) . . ?
F5A P1A F7A 89.8(6) . . ?
F8A P1A F7A 89.8(6) . . ?
F6A P1A F7A 90.0(6) . . ?
F9A P1A F10A 90.5(6) . . ?
F5A P1A F10A 89.6(6) . . ?
F8A P1A F10A 179.2(7) . . ?
F6A P1A F10A 89.7(6) . . ?
F7A P1A F10A 89.6(6) . . ?
F7B P1B F6B 90.7(7) . . ?
F7B P1B F10B 89.8(7) . . ?
F6B P1B F10B 90.4(7) . . ?
F7B P1B F9B 178.6(9) . . ?
F6B P1B F9B 89.7(7) . . ?
F10B P1B F9B 88.9(7) . . ?
F7B P1B F5B 90.4(7) . . ?
F6B P1B F5B 178.7(10) . . ?
F10B P1B F5B 90.3(7) . . ?
F9B P1B F5B 89.2(7) . . ?
F7B P1B F8B 90.6(7) . . ?
F6B P1B F8B 90.2(7) . . ?
F10B P1B F8B 179.3(10) . . ?
F9B P1B F8B 90.8(7) . . ?
F5B P1B F8B 89.1(7) . . ?
F6C P1C F9C 90.5(7) . . ?
F6C P1C F8C 90.3(7) . . ?
F9C P1C F8C 90.5(7) . . ?
F6C P1C F10C 90.3(7) . . ?
F9C P1C F10C 90.0(7) . . ?
F8C P1C F10C 179.2(11) . . ?
F6C P1C F5C 179.5(11) . . ?
F9C P1C F5C 89.8(7) . . ?
F8C P1C F5C 89.3(7) . . ?
F10C P1C F5C 90.0(7) . . ?
F6C P1C F7C 89.9(7) . . ?
F9C P1C F7C 179.5(10) . . ?
F8C P1C F7C 89.9(7) . . ?
F10C P1C F7C 89.6(7) . . ?
F5C P1C F7C 89.8(7) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         4.624
_refine_diff_density_min         -2.580
_refine_diff_density_rms         0.247
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4a
_database_code_depnum_ccdc_archive 'CCDC 1496519'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H28 B20 N2'
_chemical_formula_weight         440.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.853(15)
_cell_length_b                   6.836(3)
_cell_length_c                   12.622(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.229(9)
_cell_angle_gamma                90.00
_cell_volume                     2556(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1247
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Duo2
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7405
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2511
_reflns_number_gt                1274
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2511
_refine_ls_number_parameters     167
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1757
_refine_ls_R_factor_gt           0.1072
_refine_ls_wR_factor_ref         0.3291
_refine_ls_wR_factor_gt          0.2855
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.48383(11) 0.0358(5) 0.0285(3) 0.0519(9) Uani 1 1 d . . .
C1 C 0.38666(11) 0.2233(5) 0.1878(3) 0.0491(9) Uani 1 1 d . . .
C3 C 0.42198(11) 0.1627(5) 0.1328(3) 0.0530(9) Uani 1 1 d . . .
N1 N 0.46975(12) -0.0889(5) 0.0939(3) 0.0768(11) Uani 1 1 d . . .
C5 C 0.46816(13) 0.2233(6) 0.0148(3) 0.0647(11) Uani 1 1 d . . .
H5 H 0.4785 0.3082 -0.0304 0.078 Uiso 1 1 calc R . .
C4 C 0.43785(14) 0.2872(6) 0.0659(4) 0.0693(12) Uani 1 1 d . . .
H4 H 0.4276 0.4156 0.0560 0.083 Uiso 1 1 calc R . .
C8 C 0.43939(15) -0.0264(5) 0.1459(4) 0.0731(12) Uani 1 1 d . . .
H8 H 0.4299 -0.1127 0.1918 0.088 Uiso 1 1 calc R . .
B4 B 0.37113(16) 0.4626(6) 0.1889(4) 0.0633(12) Uani 1 1 d . . .
H4A H 0.3870 0.5823 0.1550 0.076 Uiso 1 1 calc R . .
C2 C 0.37993(15) 0.0994(6) 0.2991(4) 0.0766(13) Uani 1 1 d D . .
B7 B 0.32219(15) 0.0956(7) 0.2877(4) 0.0648(12) Uani 1 1 d . . .
H7 H 0.3060 -0.0255 0.3198 0.078 Uiso 1 1 calc R . .
B6 B 0.34106(13) 0.0733(6) 0.1717(3) 0.0544(11) Uani 1 1 d . . .
H6 H 0.3376 -0.0657 0.1262 0.065 Uiso 1 1 calc R . .
B5 B 0.33583(12) 0.2934(6) 0.1062(4) 0.0548(11) Uani 1 1 d . . .
H5A H 0.3286 0.3004 0.0158 0.066 Uiso 1 1 calc R . .
B3 B 0.39974(15) 0.3406(6) 0.3105(4) 0.0662(13) Uani 1 1 d . . .
H3 H 0.4344 0.3790 0.3571 0.079 Uiso 1 1 calc R . .
B10 B 0.31391(16) 0.4648(7) 0.1770(4) 0.0732(14) Uani 1 1 d . . .
H10 H 0.2922 0.5861 0.1362 0.088 Uiso 1 1 calc R . .
B8 B 0.35853(16) 0.2639(7) 0.3747(4) 0.0709(13) Uani 1 1 d . . .
H8A H 0.3661 0.2527 0.4649 0.085 Uiso 1 1 calc R . .
B11 B 0.29389(15) 0.2189(7) 0.1643(4) 0.0729(14) Uani 1 1 d . . .
H11 H 0.2595 0.1795 0.1158 0.088 Uiso 1 1 calc R . .
B9 B 0.35342(18) 0.4939(7) 0.3069(4) 0.0748(14) Uani 1 1 d . . .
H9 H 0.3576 0.6333 0.3523 0.090 Uiso 1 1 calc R . .
B12 B 0.30547(17) 0.3425(7) 0.2931(4) 0.0753(14) Uani 1 1 d . . .
H12 H 0.2783 0.3840 0.3296 0.090 Uiso 1 1 calc R . .
H2 H 0.4028(12) -0.034(4) 0.331(3) 0.082(12) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C6 N1 1.341(5) . ?
C6 C5 1.364(5) . ?
C6 C6 1.468(7) 5_655 ?
C1 C3 1.504(5) . ?
C1 B5 1.687(5) . ?
C1 B3 1.690(5) . ?
C1 C2 1.703(5) . ?
C1 B4 1.706(5) . ?
C1 B6 1.707(5) . ?
C3 C4 1.382(5) . ?
C3 C8 1.392(5) . ?
N1 C8 1.354(5) . ?
C5 C4 1.349(5) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
B4 B5 1.726(6) . ?
B4 B10 1.729(7) . ?
B4 B9 1.737(7) . ?
B4 B3 1.753(7) . ?
B4 H4A 1.1000 . ?
C2 B8 1.720(6) . ?
C2 B6 1.726(6) . ?
C2 B7 1.747(6) . ?
C2 B3 1.750(6) . ?
C2 H2 1.153(18) . ?
B7 B6 1.727(6) . ?
B7 B8 1.760(7) . ?
B7 B12 1.772(6) . ?
B7 B11 1.772(7) . ?
B7 H7 1.1000 . ?
B6 B5 1.703(6) . ?
B6 B11 1.744(6) . ?
B6 H6 1.1000 . ?
B5 B10 1.723(6) . ?
B5 B11 1.733(6) . ?
B5 H5A 1.1000 . ?
B3 B9 1.763(7) . ?
B3 B8 1.767(7) . ?
B3 H3 1.1000 . ?
B10 B9 1.760(7) . ?
B10 B12 1.769(7) . ?
B10 B11 1.782(7) . ?
B10 H10 1.1000 . ?
B8 B12 1.757(7) . ?
B8 B9 1.775(7) . ?
B8 H8A 1.1000 . ?
B11 B12 1.778(8) . ?
B11 H11 1.1000 . ?
B9 B12 1.774(7) . ?
B9 H9 1.1000 . ?
B12 H12 1.1000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C6 C5 120.8(3) . . ?
N1 C6 C6 118.1(4) . 5_655 ?
C5 C6 C6 121.1(4) . 5_655 ?
C3 C1 B5 117.8(3) . . ?
C3 C1 B3 122.4(3) . . ?
B5 C1 B3 111.6(3) . . ?
C3 C1 C2 121.0(3) . . ?
B5 C1 C2 109.8(3) . . ?
B3 C1 C2 62.1(3) . . ?
C3 C1 B4 120.7(3) . . ?
B5 C1 B4 61.2(2) . . ?
B3 C1 B4 62.2(2) . . ?
C2 C1 B4 111.8(3) . . ?
C3 C1 B6 117.3(3) . . ?
B5 C1 B6 60.2(2) . . ?
B3 C1 B6 111.8(3) . . ?
C2 C1 B6 60.8(2) . . ?
B4 C1 B6 110.7(3) . . ?
C4 C3 C8 117.0(3) . . ?
C4 C3 C1 122.6(3) . . ?
C8 C3 C1 120.5(3) . . ?
C6 N1 C8 119.0(3) . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C8 C3 122.1(4) . . ?
N1 C8 H8 118.9 . . ?
C3 C8 H8 118.9 . . ?
C1 B4 B5 58.9(2) . . ?
C1 B4 B10 106.9(3) . . ?
B5 B4 B10 59.8(3) . . ?
C1 B4 B9 106.4(3) . . ?
B5 B4 B9 107.8(3) . . ?
B10 B4 B9 61.0(3) . . ?
C1 B4 B3 58.5(2) . . ?
B5 B4 B3 106.8(3) . . ?
B10 B4 B3 109.4(3) . . ?
B9 B4 B3 60.7(3) . . ?
C1 B4 H4A 123.6 . . ?
B5 B4 H4A 122.5 . . ?
B10 B4 H4A 121.0 . . ?
B9 B4 H4A 121.5 . . ?
B3 B4 H4A 121.6 . . ?
C1 C2 B8 106.6(3) . . ?
C1 C2 B6 59.7(2) . . ?
B8 C2 B6 108.0(3) . . ?
C1 C2 B7 107.2(3) . . ?
B8 C2 B7 61.0(3) . . ?
B6 C2 B7 59.6(3) . . ?
C1 C2 B3 58.6(2) . . ?
B8 C2 B3 61.2(3) . . ?
B6 C2 B3 108.0(3) . . ?
B7 C2 B3 110.2(3) . . ?
C1 C2 H2 118.7(19) . . ?
B8 C2 H2 127.7(18) . . ?
B6 C2 H2 116.4(19) . . ?
B7 C2 H2 122(2) . . ?
B3 C2 H2 123(2) . . ?
B6 B7 C2 59.6(2) . . ?
B6 B7 B8 106.2(3) . . ?
C2 B7 B8 58.8(3) . . ?
B6 B7 B12 106.7(3) . . ?
C2 B7 B12 106.5(3) . . ?
B8 B7 B12 59.7(3) . . ?
B6 B7 B11 59.8(3) . . ?
C2 B7 B11 107.8(3) . . ?
B8 B7 B11 108.0(3) . . ?
B12 B7 B11 60.2(3) . . ?
B6 B7 H7 122.7 . . ?
C2 B7 H7 122.5 . . ?
B8 B7 H7 122.5 . . ?
B12 B7 H7 122.4 . . ?
B11 B7 H7 121.3 . . ?
B5 B6 C1 59.3(2) . . ?
B5 B6 B7 109.0(3) . . ?
C1 B6 B7 108.0(3) . . ?
B5 B6 C2 107.9(3) . . ?
C1 B6 C2 59.5(2) . . ?
B7 B6 C2 60.8(3) . . ?
B5 B6 B11 60.4(2) . . ?
C1 B6 B11 108.1(3) . . ?
B7 B6 B11 61.4(3) . . ?
C2 B6 B11 110.0(3) . . ?
B5 B6 H6 121.8 . . ?
C1 B6 H6 122.5 . . ?
B7 B6 H6 120.8 . . ?
C2 B6 H6 121.1 . . ?
B11 B6 H6 120.5 . . ?
C1 B5 B6 60.5(2) . . ?
C1 B5 B10 108.0(3) . . ?
B6 B5 B10 110.3(3) . . ?
C1 B5 B4 59.9(2) . . ?
B6 B5 B4 109.9(3) . . ?
B10 B5 B4 60.2(3) . . ?
C1 B5 B11 109.5(3) . . ?
B6 B5 B11 61.0(2) . . ?
B10 B5 B11 62.1(3) . . ?
B4 B5 B11 111.1(3) . . ?
C1 B5 H5A 122.0 . . ?
B6 B5 H5A 120.4 . . ?
B10 B5 H5A 120.9 . . ?
B4 B5 H5A 120.6 . . ?
B11 B5 H5A 119.6 . . ?
C1 B3 B4 59.4(2) . . ?
C1 B3 C2 59.3(2) . . ?
B4 B3 C2 107.3(3) . . ?
C1 B3 B9 105.9(3) . . ?
B4 B3 B9 59.2(3) . . ?
C2 B3 B9 107.2(3) . . ?
C1 B3 B8 105.2(3) . . ?
B4 B3 B8 107.0(3) . . ?
C2 B3 B8 58.6(3) . . ?
B9 B3 B8 60.4(3) . . ?
C1 B3 H3 123.4 . . ?
B4 B3 H3 122.1 . . ?
C2 B3 H3 122.3 . . ?
B9 B3 H3 122.2 . . ?
B8 B3 H3 122.9 . . ?
B5 B10 B4 60.0(2) . . ?
B5 B10 B9 106.9(3) . . ?
B4 B10 B9 59.7(3) . . ?
B5 B10 B12 106.2(3) . . ?
B4 B10 B12 107.9(3) . . ?
B9 B10 B12 60.4(3) . . ?
B5 B10 B11 59.2(3) . . ?
B4 B10 B11 108.6(3) . . ?
B9 B10 B11 108.8(3) . . ?
B12 B10 B11 60.1(3) . . ?
B5 B10 H10 123.1 . . ?
B4 B10 H10 121.4 . . ?
B9 B10 H10 121.6 . . ?
B12 B10 H10 122.2 . . ?
B11 B10 H10 121.2 . . ?
C2 B8 B12 108.3(3) . . ?
C2 B8 B7 60.2(3) . . ?
B12 B8 B7 60.5(3) . . ?
C2 B8 B3 60.2(2) . . ?
B12 B8 B3 108.2(3) . . ?
B7 B8 B3 108.8(3) . . ?
C2 B8 B9 108.0(3) . . ?
B12 B8 B9 60.3(3) . . ?
B7 B8 B9 108.9(3) . . ?
B3 B8 B9 59.7(3) . . ?
C2 B8 H8A 121.7 . . ?
B12 B8 H8A 121.4 . . ?
B7 B8 H8A 121.0 . . ?
B3 B8 H8A 121.6 . . ?
B9 B8 H8A 121.6 . . ?
B5 B11 B6 58.7(2) . . ?
B5 B11 B7 105.6(3) . . ?
B6 B11 B7 58.8(2) . . ?
B5 B11 B12 105.4(3) . . ?
B6 B11 B12 105.7(3) . . ?
B7 B11 B12 59.9(3) . . ?
B5 B11 B10 58.7(3) . . ?
B6 B11 B10 105.7(3) . . ?
B7 B11 B10 107.3(3) . . ?
B12 B11 B10 59.6(3) . . ?
B5 B11 H11 123.6 . . ?
B6 B11 H11 123.4 . . ?
B7 B11 H11 122.3 . . ?
B12 B11 H11 122.8 . . ?
B10 B11 H11 122.5 . . ?
B4 B9 B10 59.3(3) . . ?
B4 B9 B3 60.1(3) . . ?
B10 B9 B3 107.6(3) . . ?
B4 B9 B12 107.3(3) . . ?
B10 B9 B12 60.1(3) . . ?
B3 B9 B12 107.7(3) . . ?
B4 B9 B8 107.3(3) . . ?
B10 B9 B8 107.1(4) . . ?
B3 B9 B8 59.9(3) . . ?
B12 B9 B8 59.3(3) . . ?
B4 B9 H9 122.2 . . ?
B10 B9 H9 122.2 . . ?
B3 B9 H9 121.7 . . ?
B12 B9 H9 122.0 . . ?
B8 B9 H9 122.3 . . ?
B8 B12 B10 107.5(3) . . ?
B8 B12 B9 60.4(3) . . ?
B10 B12 B9 59.6(3) . . ?
B8 B12 B7 59.8(3) . . ?
B10 B12 B7 107.8(3) . . ?
B9 B12 B7 108.4(3) . . ?
B8 B12 B11 107.8(3) . . ?
B10 B12 B11 60.3(3) . . ?
B9 B12 B11 108.4(3) . . ?
B7 B12 B11 59.9(3) . . ?
B8 B12 H12 121.9 . . ?
B10 B12 H12 122.0 . . ?
B9 B12 H12 121.4 . . ?
B7 B12 H12 121.7 . . ?
B11 B12 H12 121.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.102
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3c
_database_code_depnum_ccdc_archive 'CCDC 1496517'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 B10 F4 Ir N4, F6 P'
_chemical_formula_sum            'C40 H34 B10 Cl0 F10 Ir N4 P'
_chemical_formula_weight         1091.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4515(4)
_cell_length_b                   13.4143(6)
_cell_length_c                   18.7342(8)
_cell_angle_alpha                96.628(2)
_cell_angle_beta                 97.7990(10)
_cell_angle_gamma                105.8630(10)
_cell_volume                     2470.87(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      25.15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24331
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.40
_reflns_number_total             8977
_reflns_number_gt                7750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0336P)²+1.0346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8977
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 1.1045(4) 1.2249(4) 0.7381(3) 0.0314(11) Uani 1 1 d . . .
H1A H 1.1725 1.1763 0.7533 0.038 Uiso 1 1 calc R . .
B2 B 1.0234(5) 1.2138(4) 0.6463(3) 0.0369(12) Uani 1 1 d . . .
H2A H 1.0386 1.1585 0.6009 0.044 Uiso 1 1 calc R . .
B3 B 0.8639(5) 1.2375(4) 0.6482(3) 0.0340(11) Uani 1 1 d . . .
H3A H 0.7746 1.1977 0.6041 0.041 Uiso 1 1 calc R . .
B4 B 0.8474(4) 1.2633(4) 0.7420(3) 0.0299(10) Uani 1 1 d . . .
H4A H 0.7472 1.2398 0.7602 0.036 Uiso 1 1 calc R . .
B5 B 1.1335(5) 1.3557(4) 0.7823(3) 0.0376(12) Uani 1 1 d . . .
H5A H 1.2220 1.3943 0.8271 0.045 Uiso 1 1 calc R . .
B6 B 1.1518(5) 1.3309(4) 0.6895(3) 0.0409(13) Uani 1 1 d . . .
H6A H 1.2530 1.3536 0.6723 0.049 Uiso 1 1 calc R . .
B7 B 1.0039(5) 1.3386(5) 0.6353(3) 0.0453(14) Uani 1 1 d . . .
H7A H 1.0074 1.3671 0.5815 0.054 Uiso 1 1 calc R . .
B8 B 0.8942(5) 1.3682(4) 0.6923(3) 0.0434(13) Uani 1 1 d . . .
H8A H 0.8244 1.4153 0.6767 0.052 Uiso 1 1 calc R . .
B9 B 0.9753(5) 1.3792(4) 0.7841(3) 0.0416(13) Uani 1 1 d . . .
H9A H 0.9591 1.4335 0.8298 0.050 Uiso 1 1 calc R . .
B10 B 1.0719(5) 1.4261(4) 0.7177(4) 0.0484(15) Uani 1 1 d . . .
H10A H 1.1201 1.5120 0.7190 0.058 Uiso 1 1 calc R . .
C1 C 0.5904(4) 0.6494(3) 0.5715(2) 0.0333(10) Uani 1 1 d . . .
C2 C 0.6118(4) 0.6248(4) 0.5010(2) 0.0514(14) Uani 1 1 d . . .
H2 H 0.5452 0.6229 0.4606 0.062 Uiso 1 1 calc R . .
C3 C 0.7303(5) 0.6027(5) 0.4895(3) 0.0593(16) Uani 1 1 d . . .
H3 H 0.7438 0.5833 0.4413 0.071 Uiso 1 1 calc R . .
C4 C 0.8270(4) 0.6093(4) 0.5480(2) 0.0504(13) Uani 1 1 d . . .
H4 H 0.9084 0.5942 0.5408 0.060 Uiso 1 1 calc R . .
C5 C 0.8061(4) 0.6376(4) 0.6169(2) 0.0380(11) Uani 1 1 d . . .
H5 H 0.8746 0.6431 0.6573 0.046 Uiso 1 1 calc R . .
C6 C 0.4678(4) 0.6793(3) 0.6701(2) 0.0236(8) Uani 1 1 d . . .
C7 C 0.4672(4) 0.6657(3) 0.5937(2) 0.0295(9) Uani 1 1 d . . .
C8 C 0.3524(4) 0.6665(4) 0.5473(2) 0.0423(11) Uani 1 1 d . . .
C9 C 0.2378(4) 0.6780(4) 0.5705(3) 0.0477(12) Uani 1 1 d . . .
H9 H 0.1606 0.6783 0.5374 0.057 Uiso 1 1 calc R . .
C10 C 0.2414(4) 0.6887(3) 0.6439(2) 0.0352(10) Uani 1 1 d . . .
C11 C 0.3508(4) 0.6902(3) 0.6944(2) 0.0291(9) Uani 1 1 d . . .
H11 H 0.3470 0.6986 0.7450 0.035 Uiso 1 1 calc R . .
C12 C 0.5376(4) 0.6176(3) 0.8567(2) 0.0305(9) Uani 1 1 d . . .
C13 C 0.4916(5) 0.6217(4) 0.9233(2) 0.0490(13) Uani 1 1 d . . .
H13 H 0.4592 0.5591 0.9427 0.059 Uiso 1 1 calc R . .
C14 C 0.4933(5) 0.7173(4) 0.9609(3) 0.0531(13) Uani 1 1 d . . .
H14 H 0.4624 0.7205 1.0062 0.064 Uiso 1 1 calc R . .
C15 C 0.5398(5) 0.8067(4) 0.9325(2) 0.0420(11) Uani 1 1 d . . .
H15 H 0.5414 0.8727 0.9577 0.050 Uiso 1 1 calc R . .
C16 C 0.5844(4) 0.7999(3) 0.8667(2) 0.0304(9) Uani 1 1 d . . .
H16 H 0.6165 0.8624 0.8471 0.036 Uiso 1 1 calc R . .
C17 C 0.5811(3) 0.5394(3) 0.7420(2) 0.0225(8) Uani 1 1 d . . .
C18 C 0.5387(4) 0.5228(3) 0.8102(2) 0.0283(9) Uani 1 1 d . . .
C19 C 0.5021(4) 0.4206(3) 0.8252(2) 0.0333(10) Uani 1 1 d . . .
C20 C 0.4999(4) 0.3346(3) 0.7766(2) 0.0359(10) Uani 1 1 d . . .
H20 H 0.4738 0.2654 0.7879 0.043 Uiso 1 1 calc R . .
C21 C 0.5377(4) 0.3543(3) 0.7111(2) 0.0320(10) Uani 1 1 d . . .
C22 C 0.5781(3) 0.4524(3) 0.6932(2) 0.0248(8) Uani 1 1 d . . .
H22 H 0.6043 0.4613 0.6472 0.030 Uiso 1 1 calc R . .
C23 C 0.8657(3) 0.8953(3) 0.7521(2) 0.0232(8) Uani 1 1 d . . .
C24 C 0.9337(4) 0.9983(3) 0.7478(2) 0.0247(8) Uani 1 1 d . . .
H24 H 1.0280 1.0251 0.7655 0.030 Uiso 1 1 calc R . .
C25 C 0.8637(4) 1.0624(3) 0.7175(2) 0.0249(8) Uani 1 1 d . . .
C26 C 0.7253(4) 1.0201(3) 0.6931(2) 0.0272(9) Uani 1 1 d . . .
H26 H 0.6737 1.0617 0.6731 0.033 Uiso 1 1 calc R . .
C27 C 0.6639(4) 0.9168(3) 0.6985(2) 0.0282(9) Uani 1 1 d . . .
H27 H 0.5695 0.8884 0.6812 0.034 Uiso 1 1 calc R . .
C28 C 0.9321(4) 0.8227(3) 0.7849(2) 0.0242(8) Uani 1 1 d . . .
C29 C 1.0686(4) 0.8517(3) 0.8143(2) 0.0320(9) Uani 1 1 d . . .
H29 H 1.1246 0.9206 0.8141 0.038 Uiso 1 1 calc R . .
C30 C 1.1224(4) 0.7783(3) 0.8439(2) 0.0359(10) Uani 1 1 d . . .
H30 H 1.2158 0.7965 0.8639 0.043 Uiso 1 1 calc R . .
C31 C 1.0393(4) 0.6795(3) 0.8441(2) 0.0365(10) Uani 1 1 d . . .
H31 H 1.0743 0.6285 0.8642 0.044 Uiso 1 1 calc R . .
C32 C 0.9048(4) 0.6555(3) 0.8145(2) 0.0313(9) Uani 1 1 d . . .
H32 H 0.8475 0.5871 0.8149 0.038 Uiso 1 1 calc R . .
C33 C 0.9309(4) 1.1753(3) 0.7128(2) 0.0246(8) Uani 1 1 d . . .
C34 C 0.9970(4) 1.2587(3) 0.7931(2) 0.0289(9) Uani 1 1 d . . .
C35 C 0.9936(4) 1.2141(3) 0.8631(2) 0.0327(9) Uani 1 1 d . . .
C36 C 0.8764(5) 1.1874(4) 0.8923(2) 0.0433(11) Uani 1 1 d . . .
H36 H 0.7960 1.1977 0.8684 0.052 Uiso 1 1 calc R . .
C37 C 0.8769(5) 1.1453(4) 0.9571(3) 0.0559(14) Uani 1 1 d . . .
H37 H 0.7961 1.1262 0.9768 0.067 Uiso 1 1 calc R . .
C38 C 0.9920(6) 1.1316(5) 0.9923(3) 0.0635(15) Uani 1 1 d . . .
H38 H 0.9916 1.1042 1.0369 0.076 Uiso 1 1 calc R . .
C39 C 1.1091(6) 1.1571(5) 0.9635(3) 0.0669(16) Uani 1 1 d . . .
H39 H 1.1889 1.1459 0.9876 0.080 Uiso 1 1 calc R . .
C40 C 1.1101(5) 1.1991(4) 0.8995(2) 0.0476(12) Uani 1 1 d . . .
H40 H 1.1913 1.2180 0.8803 0.057 Uiso 1 1 calc R . .
F1 F 0.3057(3) 0.0654(2) 0.80612(18) 0.0643(8) Uani 1 1 d . . .
F2 F 0.3920(3) -0.0698(2) 0.79559(17) 0.0572(8) Uani 1 1 d . . .
F3 F 0.5077(3) 0.0891(2) 0.77382(18) 0.0656(9) Uani 1 1 d . . .
F4 F 0.3747(4) 0.0010(2) 0.90525(17) 0.0806(10) Uani 1 1 d . . .
F5 F 0.4937(4) 0.1609(2) 0.88455(17) 0.0802(10) Uani 1 1 d . . .
F6 F 0.5798(3) 0.0251(3) 0.8718(3) 0.0997(14) Uani 1 1 d . . .
F7 F 0.3506(3) 0.6564(3) 0.47379(14) 0.0677(9) Uani 1 1 d . . .
F8 F 0.1282(2) 0.7003(2) 0.66930(15) 0.0515(7) Uani 1 1 d . . .
F9 F 0.4645(3) 0.4023(2) 0.89027(13) 0.0470(7) Uani 1 1 d . . .
F10 F 0.5334(3) 0.27014(19) 0.66195(14) 0.0465(6) Uani 1 1 d . . .
Ir1 Ir 0.646560(14) 0.691584(12) 0.730698(8) 0.02177(5) Uani 1 1 d . . .
N1 N 0.6900(3) 0.6582(3) 0.62902(17) 0.0268(7) Uani 1 1 d . . .
N2 N 0.5842(3) 0.7080(2) 0.82939(17) 0.0253(7) Uani 1 1 d . . .
N3 N 0.7311(3) 0.8547(2) 0.72693(16) 0.0233(7) Uani 1 1 d . . .
N4 N 0.8510(3) 0.7248(2) 0.78520(16) 0.0244(7) Uani 1 1 d . . .
P1 P 0.44255(11) 0.04552(9) 0.84007(7) 0.0377(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C33 1.730(5) . ?
B1 C34 1.736(6) . ?
B1 B6 1.768(7) . ?
B1 B5 1.778(7) . ?
B1 B2 1.781(7) . ?
B1 H1A 1.1200 . ?
B2 C33 1.719(6) . ?
B2 B7 1.773(8) . ?
B2 B6 1.784(7) . ?
B2 B3 1.785(6) . ?
B2 H2A 1.1200 . ?
B3 C33 1.724(6) . ?
B3 B7 1.768(7) . ?
B3 B8 1.774(8) . ?
B3 B4 1.793(7) . ?
B3 H3A 1.1200 . ?
B4 C33 1.732(6) . ?
B4 C34 1.740(6) . ?
B4 B9 1.767(7) . ?
B4 B8 1.771(7) . ?
B4 H4A 1.1200 . ?
B5 C34 1.701(6) . ?
B5 B9 1.769(7) . ?
B5 B10 1.777(8) . ?
B5 B6 1.778(8) . ?
B5 H5A 1.1200 . ?
B6 B7 1.766(7) . ?
B6 B10 1.777(8) . ?
B6 H6A 1.1200 . ?
B7 B8 1.759(8) . ?
B7 B10 1.759(9) . ?
B7 H7A 1.1200 . ?
B8 B10 1.779(7) . ?
B8 B9 1.782(8) . ?
B8 H8A 1.1200 . ?
B9 C34 1.717(6) . ?
B9 B10 1.771(8) . ?
B9 H9A 1.1200 . ?
B10 H10A 1.1200 . ?
C1 N1 1.363(5) . ?
C1 C2 1.387(6) . ?
C1 C7 1.469(5) . ?
C2 C3 1.388(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.358(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.398(5) . ?
C6 C7 1.421(5) . ?
C6 Ir1 2.005(4) . ?
C7 C8 1.387(6) . ?
C8 F7 1.366(5) . ?
C8 C9 1.368(6) . ?
C9 C10 1.360(6) . ?
C9 H9 0.9500 . ?
C10 F8 1.373(4) . ?
C10 C11 1.376(6) . ?
C11 H11 0.9500 . ?
C12 N2 1.363(5) . ?
C12 C13 1.397(6) . ?
C12 C18 1.460(5) . ?
C13 C14 1.384(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.362(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C16 N2 1.344(5) . ?
C16 H16 0.9500 . ?
C17 C22 1.387(5) . ?
C17 C18 1.430(5) . ?
C17 Ir1 2.014(4) . ?
C18 C19 1.391(6) . ?
C19 F9 1.359(4) . ?
C19 C20 1.378(6) . ?
C20 C21 1.373(6) . ?
C20 H20 0.9500 . ?
C21 F10 1.358(4) . ?
C21 C22 1.364(5) . ?
C22 H22 0.9500 . ?
C23 N3 1.356(4) . ?
C23 C24 1.387(5) . ?
C23 C28 1.483(5) . ?
C24 C25 1.393(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(5) . ?
C25 C33 1.503(5) . ?
C26 C27 1.380(5) . ?
C26 H26 0.9500 . ?
C27 N3 1.339(5) . ?
C27 H27 0.9500 . ?
C28 N4 1.356(5) . ?
C28 C29 1.387(5) . ?
C29 C30 1.392(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(5) . ?
C31 H31 0.9500 . ?
C32 N4 1.343(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.703(5) . ?
C34 C35 1.503(6) . ?
C35 C36 1.384(6) . ?
C35 C40 1.388(6) . ?
C36 C37 1.396(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.360(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
F1 P1 1.588(3) . ?
F2 P1 1.582(3) . ?
F3 P1 1.589(3) . ?
F4 P1 1.588(3) . ?
F5 P1 1.582(3) . ?
F6 P1 1.584(3) . ?
Ir1 N1 2.045(3) . ?
Ir1 N2 2.050(3) . ?
Ir1 N3 2.137(3) . ?
Ir1 N4 2.142(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 B1 C34 58.8(2) . . ?
C33 B1 B6 105.2(3) . . ?
C34 B1 B6 105.2(3) . . ?
C33 B1 B5 105.1(3) . . ?
C34 B1 B5 57.9(2) . . ?
B6 B1 B5 60.2(3) . . ?
C33 B1 B2 58.6(2) . . ?
C34 B1 B2 106.2(3) . . ?
B6 B1 B2 60.3(3) . . ?
B5 B1 B2 108.4(4) . . ?
C33 B1 H1A 124.0 . . ?
C34 B1 H1A 123.7 . . ?
B6 B1 H1A 122.7 . . ?
B5 B1 H1A 122.4 . . ?
B2 B1 H1A 121.6 . . ?
C33 B2 B7 104.3(3) . . ?
C33 B2 B1 59.2(2) . . ?
B7 B2 B1 106.8(4) . . ?
C33 B2 B6 105.0(3) . . ?
B7 B2 B6 59.5(3) . . ?
B1 B2 B6 59.5(3) . . ?
C33 B2 B3 58.9(2) . . ?
B7 B2 B3 59.6(3) . . ?
B1 B2 B3 108.1(3) . . ?
B6 B2 B3 107.7(4) . . ?
C33 B2 H2A 124.3 . . ?
B7 B2 H2A 123.2 . . ?
B1 B2 H2A 121.8 . . ?
B6 B2 H2A 122.6 . . ?
B3 B2 H2A 121.4 . . ?
C33 B3 B7 104.3(3) . . ?
C33 B3 B8 105.2(3) . . ?
B7 B3 B8 59.5(3) . . ?
C33 B3 B2 58.6(2) . . ?
B7 B3 B2 59.9(3) . . ?
B8 B3 B2 108.0(3) . . ?
C33 B3 B4 59.0(2) . . ?
B7 B3 B4 106.5(4) . . ?
B8 B3 B4 59.5(3) . . ?
B2 B3 B4 107.6(3) . . ?
C33 B3 H3A 124.4 . . ?
B7 B3 H3A 123.2 . . ?
B8 B3 H3A 122.3 . . ?
B2 B3 H3A 121.5 . . ?
B4 B3 H3A 122.1 . . ?
C33 B4 C34 58.7(2) . . ?
C33 B4 B9 105.7(3) . . ?
C34 B4 B9 58.6(3) . . ?
C33 B4 B8 105.0(3) . . ?
C34 B4 B8 105.7(3) . . ?
B9 B4 B8 60.5(3) . . ?
C33 B4 B3 58.5(2) . . ?
C34 B4 B3 106.1(3) . . ?
B9 B4 B3 108.3(3) . . ?
B8 B4 B3 59.7(3) . . ?
C33 B4 H4A 123.9 . . ?
C34 B4 H4A 123.4 . . ?
B9 B4 H4A 121.8 . . ?
B8 B4 H4A 122.8 . . ?
B3 B4 H4A 122.0 . . ?
C34 B5 B9 59.3(3) . . ?
C34 B5 B10 106.1(3) . . ?
B9 B5 B10 59.9(3) . . ?
C34 B5 B1 59.8(2) . . ?
B9 B5 B1 108.4(3) . . ?
B10 B5 B1 107.8(4) . . ?
C34 B5 B6 106.3(3) . . ?
B9 B5 B6 108.0(4) . . ?
B10 B5 B6 60.0(3) . . ?
B1 B5 B6 59.6(3) . . ?
C34 B5 H5A 123.2 . . ?
B9 B5 H5A 121.4 . . ?
B10 B5 H5A 122.3 . . ?
B1 B5 H5A 121.4 . . ?
B6 B5 H5A 122.2 . . ?
B7 B6 B1 107.7(3) . . ?
B7 B6 B10 59.5(3) . . ?
B1 B6 B10 108.2(4) . . ?
B7 B6 B5 107.2(4) . . ?
B1 B6 B5 60.2(3) . . ?
B10 B6 B5 60.0(3) . . ?
B7 B6 B2 59.9(3) . . ?
B1 B6 B2 60.2(3) . . ?
B10 B6 B2 108.1(3) . . ?
B5 B6 B2 108.2(3) . . ?
B7 B6 H6A 122.3 . . ?
B1 B6 H6A 121.6 . . ?
B10 B6 H6A 121.7 . . ?
B5 B6 H6A 121.8 . . ?
B2 B6 H6A 121.5 . . ?
B8 B7 B10 60.8(3) . . ?
B8 B7 B6 109.4(4) . . ?
B10 B7 B6 60.5(3) . . ?
B8 B7 B3 60.4(3) . . ?
B10 B7 B3 109.4(4) . . ?
B6 B7 B3 109.3(4) . . ?
B8 B7 B2 109.2(4) . . ?
B10 B7 B2 109.4(4) . . ?
B6 B7 B2 60.5(3) . . ?
B3 B7 B2 60.5(3) . . ?
B8 B7 H7A 121.0 . . ?
B10 B7 H7A 120.8 . . ?
B6 B7 H7A 120.9 . . ?
B3 B7 H7A 121.0 . . ?
B2 B7 H7A 121.0 . . ?
B7 B8 B4 107.9(4) . . ?
B7 B8 B3 60.1(3) . . ?
B4 B8 B3 60.8(3) . . ?
B7 B8 B10 59.6(3) . . ?
B4 B8 B10 107.5(4) . . ?
B3 B8 B10 108.3(4) . . ?
B7 B8 B9 107.2(4) . . ?
B4 B8 B9 59.6(3) . . ?
B3 B8 B9 108.4(4) . . ?
B10 B8 B9 59.6(3) . . ?
B7 B8 H8A 122.2 . . ?
B4 B8 H8A 121.7 . . ?
B3 B8 H8A 121.0 . . ?
B10 B8 H8A 122.0 . . ?
B9 B8 H8A 122.1 . . ?
C34 B9 B4 59.9(3) . . ?
C34 B9 B5 58.4(3) . . ?
B4 B9 B5 108.1(3) . . ?
C34 B9 B10 105.7(4) . . ?
B4 B9 B10 108.1(4) . . ?
B5 B9 B10 60.3(3) . . ?
C34 B9 B8 106.2(4) . . ?
B4 B9 B8 59.9(3) . . ?
B5 B9 B8 108.2(4) . . ?
B10 B9 B8 60.1(3) . . ?
C34 B9 H9A 123.7 . . ?
B4 B9 H9A 121.3 . . ?
B5 B9 H9A 121.7 . . ?
B10 B9 H9A 122.1 . . ?
B8 B9 H9A 122.0 . . ?
B7 B10 B9 107.7(4) . . ?
B7 B10 B5 107.6(4) . . ?
B9 B10 B5 59.8(3) . . ?
B7 B10 B6 59.9(3) . . ?
B9 B10 B6 108.0(4) . . ?
B5 B10 B6 60.0(3) . . ?
B7 B10 B8 59.6(3) . . ?
B9 B10 B8 60.3(3) . . ?
B5 B10 B8 108.0(4) . . ?
B6 B10 B8 107.9(4) . . ?
B7 B10 H10A 122.1 . . ?
B9 B10 H10A 121.7 . . ?
B5 B10 H10A 121.8 . . ?
B6 B10 H10A 121.7 . . ?
B8 B10 H10A 121.7 . . ?
N1 C1 C2 119.5(4) . . ?
N1 C1 C7 113.2(3) . . ?
C2 C1 C7 127.3(4) . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C11 C6 C7 118.0(4) . . ?
C11 C6 Ir1 127.8(3) . . ?
C7 C6 Ir1 113.9(3) . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 C1 126.1(4) . . ?
C6 C7 C1 115.5(3) . . ?
F7 C8 C9 116.5(4) . . ?
F7 C8 C7 119.6(4) . . ?
C9 C8 C7 123.9(4) . . ?
C10 C9 C8 115.8(4) . . ?
C10 C9 H9 122.1 . . ?
C8 C9 H9 122.1 . . ?
C9 C10 F8 117.5(4) . . ?
C9 C10 C11 124.6(4) . . ?
F8 C10 C11 117.8(4) . . ?
C10 C11 C6 119.1(4) . . ?
C10 C11 H11 120.5 . . ?
C6 C11 H11 120.5 . . ?
N2 C12 C13 119.6(4) . . ?
N2 C12 C18 114.4(3) . . ?
C13 C12 C18 126.0(4) . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N2 C16 C15 122.4(4) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C22 C17 C18 118.2(3) . . ?
C22 C17 Ir1 127.6(3) . . ?
C18 C17 Ir1 114.1(3) . . ?
C19 C18 C17 118.1(3) . . ?
C19 C18 C12 127.1(4) . . ?
C17 C18 C12 114.8(4) . . ?
F9 C19 C20 117.0(4) . . ?
F9 C19 C18 119.6(4) . . ?
C20 C19 C18 123.4(4) . . ?
C21 C20 C19 116.3(4) . . ?
C21 C20 H20 121.8 . . ?
C19 C20 H20 121.8 . . ?
F10 C21 C22 119.2(4) . . ?
F10 C21 C20 117.1(4) . . ?
C22 C21 C20 123.7(4) . . ?
C21 C22 C17 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
N3 C23 C24 121.3(3) . . ?
N3 C23 C28 115.3(3) . . ?
C24 C23 C28 123.4(3) . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 117.8(4) . . ?
C26 C25 C33 119.4(3) . . ?
C24 C25 C33 122.7(3) . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N3 C27 C26 123.1(3) . . ?
N3 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
N4 C28 C29 121.1(4) . . ?
N4 C28 C23 116.0(3) . . ?
C29 C28 C23 123.0(4) . . ?
C28 C29 C30 119.0(4) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 118.9(4) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N4 C32 C31 122.7(4) . . ?
N4 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C25 C33 C34 116.9(3) . . ?
C25 C33 B2 123.4(3) . . ?
C34 C33 B2 110.6(3) . . ?
C25 C33 B3 121.0(3) . . ?
C34 C33 B3 110.9(3) . . ?
B2 C33 B3 62.4(3) . . ?
C25 C33 B1 119.0(3) . . ?
C34 C33 B1 60.8(2) . . ?
B2 C33 B1 62.2(3) . . ?
B3 C33 B1 113.4(3) . . ?
C25 C33 B4 115.4(3) . . ?
C34 C33 B4 60.9(2) . . ?
B2 C33 B4 113.5(3) . . ?
B3 C33 B4 62.5(3) . . ?
B1 C33 B4 112.6(3) . . ?
C35 C34 B5 120.9(3) . . ?
C35 C34 C33 118.5(3) . . ?
B5 C34 C33 109.8(3) . . ?
C35 C34 B9 123.3(4) . . ?
B5 C34 B9 62.3(3) . . ?
C33 C34 B9 109.3(3) . . ?
C35 C34 B1 116.1(3) . . ?
B5 C34 B1 62.3(3) . . ?
C33 C34 B1 60.4(2) . . ?
B9 C34 B1 112.9(3) . . ?
C35 C34 B4 119.7(3) . . ?
B5 C34 B4 112.6(3) . . ?
C33 C34 B4 60.4(2) . . ?
B9 C34 B4 61.5(3) . . ?
B1 C34 B4 111.9(3) . . ?
C36 C35 C40 118.9(4) . . ?
C36 C35 C34 121.4(4) . . ?
C40 C35 C34 119.7(4) . . ?
C35 C36 C37 119.8(5) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 120.6(5) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.2(5) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 119.7(5) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C35 120.8(5) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C6 Ir1 C17 90.20(15) . . ?
C6 Ir1 N1 80.59(13) . . ?
C17 Ir1 N1 93.59(14) . . ?
C6 Ir1 N2 95.58(13) . . ?
C17 Ir1 N2 80.45(13) . . ?
N1 Ir1 N2 172.95(12) . . ?
C6 Ir1 N3 94.97(13) . . ?
C17 Ir1 N3 174.64(13) . . ?
N1 Ir1 N3 88.64(12) . . ?
N2 Ir1 N3 97.62(12) . . ?
C6 Ir1 N4 170.44(13) . . ?
C17 Ir1 N4 98.23(13) . . ?
N1 Ir1 N4 94.31(12) . . ?
N2 Ir1 N4 90.30(12) . . ?
N3 Ir1 N4 76.73(12) . . ?
C5 N1 C1 119.7(3) . . ?
C5 N1 Ir1 123.8(3) . . ?
C1 N1 Ir1 116.3(2) . . ?
C16 N2 C12 119.5(3) . . ?
C16 N2 Ir1 124.6(3) . . ?
C12 N2 Ir1 115.9(2) . . ?
C27 N3 C23 118.5(3) . . ?
C27 N3 Ir1 125.4(2) . . ?
C23 N3 Ir1 116.0(3) . . ?
C32 N4 C28 118.9(3) . . ?
C32 N4 Ir1 125.4(3) . . ?
C28 N4 Ir1 115.5(2) . . ?
F2 P1 F5 179.8(2) . . ?
F2 P1 F6 89.51(17) . . ?
F5 P1 F6 90.3(2) . . ?
F2 P1 F4 88.57(17) . . ?
F5 P1 F4 91.53(18) . . ?
F6 P1 F4 91.1(2) . . ?
F2 P1 F1 89.72(16) . . ?
F5 P1 F1 90.45(19) . . ?
F6 P1 F1 178.5(2) . . ?
F4 P1 F1 90.19(19) . . ?
F2 P1 F3 90.79(16) . . ?
F5 P1 F3 89.12(17) . . ?
F6 P1 F3 89.8(2) . . ?
F4 P1 F3 178.9(2) . . ?
F1 P1 F3 88.90(17) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.000 0.500 335 62 ' '
2 0.000 0.500 0.000 159 27 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.098
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3e
_database_code_depnum_ccdc_archive 'CCDC 1496518'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H38 B10 F4 Ir N4, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H42 B10 Cl4 F10 Ir N4 P'
_chemical_formula_weight         1241.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '
_symmetry_space_group_name_Hall  '-P 2yn  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3413(5)
_cell_length_b                   19.9619(9)
_cell_length_c                   23.7940(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8920(10)
_cell_angle_gamma                90.00
_cell_volume                     4894.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6794
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25.24

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    3.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28090
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.40
_reflns_number_total             8918
_reflns_number_gt                6344
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0396P)²+1.6463P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8918
_refine_ls_number_parameters     686
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8810(7) 0.3908(4) 0.7200(3) 0.0362(18) Uani 1 1 d . . .
H1A H 0.7803 0.3747 0.7276 0.043 Uiso 1 1 calc R . .
B2 B 1.0064(8) 0.3326(4) 0.7072(3) 0.045(2) Uani 1 1 d . . .
H2A H 0.9883 0.2773 0.7054 0.054 Uiso 1 1 calc R . .
B3 B 1.1579(7) 0.3673(4) 0.7382(3) 0.0393(19) Uani 1 1 d . . .
H3A H 1.2391 0.3351 0.7571 0.047 Uiso 1 1 calc R . .
B4 B 1.1217(7) 0.4459(4) 0.7678(3) 0.041(2) Uani 1 1 d . . .
H4A H 1.1781 0.4657 0.8066 0.049 Uiso 1 1 calc R . .
B5 B 0.9110(8) 0.4649(4) 0.6829(4) 0.054(2) Uani 1 1 d . . .
H5A H 0.8297 0.4975 0.6648 0.065 Uiso 1 1 calc R . .
B6 B 0.9431(9) 0.3860(5) 0.6528(3) 0.058(3) Uani 1 1 d . . .
H6A H 0.8841 0.3658 0.6149 0.070 Uiso 1 1 calc R . .
B7 B 1.1161(9) 0.3726(5) 0.6642(3) 0.061(3) Uani 1 1 d . . .
H7A H 1.1712 0.3442 0.6334 0.073 Uiso 1 1 calc R . .
B8 B 1.1850(7) 0.4417(5) 0.7024(4) 0.054(3) Uani 1 1 d . . .
H8A H 1.2863 0.4587 0.6967 0.065 Uiso 1 1 calc R . .
B9 B 1.0604(7) 0.4999(4) 0.7134(4) 0.052(2) Uani 1 1 d . . .
H9A H 1.0782 0.5553 0.7156 0.063 Uiso 1 1 calc R . .
B10 B 1.0530(8) 0.4547(5) 0.6491(4) 0.065(3) Uani 1 1 d . . .
H10A H 1.0658 0.4804 0.6081 0.078 Uiso 1 1 calc R . .
C1 C 0.8507(5) 0.3041(3) 1.1016(2) 0.0223(13) Uani 1 1 d . . .
C2 C 0.7772(6) 0.3488(3) 1.1303(2) 0.0331(15) Uani 1 1 d . . .
H2 H 0.7675 0.3426 1.1693 0.040 Uiso 1 1 calc R . .
C3 C 0.7184(6) 0.4022(3) 1.1018(3) 0.0382(16) Uani 1 1 d . . .
H3 H 0.6687 0.4333 1.1213 0.046 Uiso 1 1 calc R . .
C4 C 0.7316(6) 0.4107(3) 1.0446(3) 0.0353(15) Uani 1 1 d . . .
H4 H 0.6912 0.4471 1.0243 0.042 Uiso 1 1 calc R . .
C5 C 0.8050(5) 0.3647(3) 1.0184(2) 0.0299(14) Uani 1 1 d . . .
H5 H 0.8147 0.3705 0.9793 0.036 Uiso 1 1 calc R . .
C6 C 0.9660(5) 0.1991(3) 1.0849(2) 0.0208(12) Uani 1 1 d . . .
C7 C 0.9137(5) 0.2429(3) 1.1250(2) 0.0213(12) Uani 1 1 d . . .
C8 C 0.9278(5) 0.2242(3) 1.1817(2) 0.0266(14) Uani 1 1 d . . .
C9 C 0.9844(5) 0.1642(3) 1.2005(2) 0.0293(14) Uani 1 1 d . . .
H9 H 0.9911 0.1520 1.2392 0.035 Uiso 1 1 calc R . .
C10 C 1.0298(5) 0.1241(3) 1.1605(2) 0.0276(14) Uani 1 1 d . . .
C11 C 1.0244(5) 0.1398(3) 1.1038(2) 0.0270(14) Uani 1 1 d . . .
H11 H 1.0604 0.1102 1.0780 0.032 Uiso 1 1 calc R . .
C12 C 0.9341(6) 0.0997(3) 0.9601(2) 0.0273(14) Uani 1 1 d . . .
C13 C 0.9741(6) 0.0402(3) 0.9357(3) 0.0382(16) Uani 1 1 d . . .
H13 H 0.9128 0.0055 0.9267 0.046 Uiso 1 1 calc R . .
C14 C 1.1000(7) 0.0316(3) 0.9248(3) 0.0462(18) Uani 1 1 d . . .
H14 H 1.1270 -0.0092 0.9089 0.055 Uiso 1 1 calc R . .
C15 C 1.1867(6) 0.0814(3) 0.9367(3) 0.0410(17) Uani 1 1 d . . .
H15 H 1.2748 0.0758 0.9292 0.049 Uiso 1 1 calc R . .
C16 C 1.1460(5) 0.1404(3) 0.9598(2) 0.0311(15) Uani 1 1 d . . .
H16 H 1.2071 0.1755 0.9674 0.037 Uiso 1 1 calc R . .
C17 C 0.7859(5) 0.1835(3) 0.9931(2) 0.0229(13) Uani 1 1 d . . .
C18 C 0.8028(5) 0.1170(3) 0.9736(2) 0.0258(13) Uani 1 1 d . . .
C19 C 0.6940(6) 0.0753(3) 0.9683(3) 0.0377(16) Uani 1 1 d . . .
C20 C 0.5720(6) 0.0954(3) 0.9801(3) 0.0387(17) Uani 1 1 d . . .
H20 H 0.4999 0.0658 0.9767 0.046 Uiso 1 1 calc R . .
C21 C 0.5604(5) 0.1602(3) 0.9968(3) 0.0350(15) Uani 1 1 d . . .
C22 C 0.6617(5) 0.2046(3) 1.0037(2) 0.0270(13) Uani 1 1 d . . .
H22 H 0.6474 0.2492 1.0157 0.032 Uiso 1 1 calc R . .
C23 C 1.0667(5) 0.3216(3) 0.9195(2) 0.0238(13) Uani 1 1 d . . .
C24 C 1.0862(5) 0.3520(3) 0.8687(2) 0.0279(14) Uani 1 1 d . . .
H24 H 1.1637 0.3764 0.8648 0.033 Uiso 1 1 calc R . .
C25 C 0.9928(5) 0.3467(3) 0.8233(2) 0.0257(13) Uani 1 1 d . . .
C26 C 0.8838(5) 0.3089(3) 0.8311(2) 0.0288(14) Uani 1 1 d . . .
H26 H 0.8179 0.3037 0.8011 0.035 Uiso 1 1 calc R . .
C27 C 0.8707(5) 0.2788(3) 0.8824(2) 0.0307(15) Uani 1 1 d . . .
H27 H 0.7953 0.2528 0.8868 0.037 Uiso 1 1 calc R . .
C28 C 1.1617(5) 0.3263(3) 0.9698(2) 0.0279(14) Uani 1 1 d . . .
C29 C 1.2714(6) 0.3661(3) 0.9720(3) 0.0385(16) Uani 1 1 d . . .
H29 H 1.2880 0.3934 0.9407 0.046 Uiso 1 1 calc R . .
C30 C 1.3575(6) 0.3659(3) 1.0202(3) 0.0454(18) Uani 1 1 d . . .
H30 H 1.4332 0.3931 1.0225 0.054 Uiso 1 1 calc R . .
C31 C 1.3303(5) 0.3253(3) 1.0648(2) 0.0380(16) Uani 1 1 d . . .
H31 H 1.3881 0.3235 1.0980 0.046 Uiso 1 1 calc R . .
C32 C 1.2191(5) 0.2877(3) 1.0606(2) 0.0292(14) Uani 1 1 d . . .
H32 H 1.2007 0.2605 1.0917 0.035 Uiso 1 1 calc R . .
C33 C 1.0131(5) 0.3793(3) 0.7673(2) 0.0291(14) Uani 1 1 d . . .
C34 C 0.9566(6) 0.4573(3) 0.7537(3) 0.0395(17) Uani 1 1 d . . .
C35 C 0.8788(6) 0.4906(3) 0.7978(3) 0.051(2) Uani 1 1 d . . .
H35A H 0.8622 0.4564 0.8265 0.061 Uiso 1 1 calc R . .
H35B H 0.7935 0.5037 0.7790 0.061 Uiso 1 1 calc R . .
C36 C 0.9368(7) 0.5523(4) 0.8291(3) 0.052(2) Uani 1 1 d . . .
H36 H 1.0275 0.5591 0.8187 0.063 Uiso 1 1 calc R . .
C37 C 0.8586(8) 0.6136(4) 0.8130(4) 0.079(3) Uani 1 1 d . . .
H37A H 0.8495 0.6180 0.7718 0.119 Uiso 1 1 calc R . .
H37B H 0.9027 0.6533 0.8296 0.119 Uiso 1 1 calc R . .
H37C H 0.7725 0.6096 0.8269 0.119 Uiso 1 1 calc R . .
C38 C 0.9394(10) 0.5443(6) 0.8935(4) 0.125(5) Uani 1 1 d . . .
H38A H 0.9816 0.5834 0.9120 0.188 Uiso 1 1 calc R . .
H38B H 0.9879 0.5038 0.9052 0.188 Uiso 1 1 calc R . .
H38C H 0.8504 0.5406 0.9044 0.188 Uiso 1 1 calc R . .
F1 F 0.4472(4) 0.63276(18) 0.08122(15) 0.0519(10) Uani 1 1 d . . .
F2 F 0.3009(3) 0.5541(2) 0.09420(16) 0.0609(12) Uani 1 1 d . . .
F3 F 0.4984(4) 0.5264(2) 0.06745(17) 0.0637(12) Uani 1 1 d . . .
F4 F 0.3942(4) 0.6080(2) 0.16932(17) 0.0722(13) Uani 1 1 d . . .
F5 F 0.5906(3) 0.5819(3) 0.14270(17) 0.0800(15) Uani 1 1 d . . .
F6 F 0.4433(4) 0.5000(2) 0.15436(19) 0.0792(15) Uani 1 1 d . . .
F7 F 0.8820(3) 0.26591(18) 1.22078(13) 0.0429(9) Uani 1 1 d . . .
F8 F 1.0814(3) 0.06393(17) 1.17755(13) 0.0369(9) Uani 1 1 d . . .
F9 F 0.7084(4) 0.00978(18) 0.95245(17) 0.0544(11) Uani 1 1 d . . .
F10 F 0.4393(3) 0.1817(2) 1.00706(17) 0.0577(11) Uani 1 1 d . . .
Ir1 Ir 0.95314(2) 0.235601(11) 1.006006(8) 0.02013(7) Uani 1 1 d . . .
N1 N 0.8634(4) 0.3123(2) 1.04463(18) 0.0238(11) Uani 1 1 d . . .
N2 N 1.0230(4) 0.1497(2) 0.97183(17) 0.0227(11) Uani 1 1 d . . .
N3 N 0.9597(4) 0.2847(2) 0.92644(17) 0.0222(11) Uani 1 1 d . . .
N4 N 1.1351(4) 0.2877(2) 1.01450(18) 0.0225(10) Uani 1 1 d . . .
P1 P 0.44638(15) 0.56665(9) 0.11864(7) 0.0344(4) Uani 1 1 d . . .
C39A C 0.9496(15) 0.2614(7) 0.3571(9) 0.067(4) Uani 0.69(3) 1 d PDU A 1
H39A H 0.9689 0.2498 0.3974 0.080 Uiso 0.69(3) 1 calc PR A 1
H39B H 0.9495 0.2193 0.3350 0.080 Uiso 0.69(3) 1 calc PR A 1
Cl1A Cl 1.0709(8) 0.3130(7) 0.3365(6) 0.088(3) Uani 0.69(3) 1 d PDU A 1
Cl2A Cl 0.7947(9) 0.2976(5) 0.3479(4) 0.089(2) Uani 0.69(3) 1 d PDU A 1
C39Z C 1.000(2) 0.2563(14) 0.360(2) 0.068(6) Uani 0.31(3) 1 d PDU A 2
H39C H 1.0388 0.2394 0.3962 0.081 Uiso 0.31(3) 1 calc PR A 2
H39D H 1.0135 0.2222 0.3304 0.081 Uiso 0.31(3) 1 calc PR A 2
Cl1Z Cl 1.075(2) 0.3308(14) 0.3429(13) 0.076(5) Uani 0.31(3) 1 d PDU A 2
Cl2Z Cl 0.8326(17) 0.2693(14) 0.3631(6) 0.082(4) Uani 0.31(3) 1 d PDU A 2
C39B C -0.014(5) 0.078(3) 0.774(5) 0.070(8) Uiso 0.207(4) 1 d PDU B 4
H39E H -0.0228 0.0383 0.7978 0.084 Uiso 0.207(4) 1 calc PR B 4
H39F H -0.0689 0.0722 0.7382 0.084 Uiso 0.207(4) 1 calc PR B 4
Cl1B Cl -0.0642(13) 0.1498(7) 0.8091(6) 0.083(4) Uiso 0.207(4) 1 d PDU B 4
Cl2B Cl 0.1482(13) 0.0883(8) 0.7598(7) 0.105(4) Uiso 0.207(4) 1 d PDU B 4
C39Y C -0.007(4) 0.0789(10) 0.7740(16) 0.066(6) Uiso 0.360(14) 1 d PDU C 5
H39G H 0.0683 0.0658 0.7999 0.079 Uiso 0.360(14) 1 calc PR C 5
H39H H -0.0398 0.0382 0.7535 0.079 Uiso 0.360(14) 1 calc PR C 5
Cl1Y Cl -0.1295(9) 0.1102(6) 0.8136(4) 0.068(3) Uiso 0.360(14) 1 d PDU C 5
Cl2Y Cl 0.0422(13) 0.1373(5) 0.7253(4) 0.081(3) Uiso 0.360(14) 1 d PDU C 5
C39D C -0.037(6) 0.0776(17) 0.762(4) 0.076(8) Uiso 0.147(14) 1 d PDU D 6
H39I H -0.0031 0.0420 0.7878 0.091 Uiso 0.147(14) 1 calc PR D 6
H39J H -0.0881 0.0562 0.7295 0.091 Uiso 0.147(14) 1 calc PR D 6
Cl1D Cl -0.137(2) 0.1318(19) 0.7967(16) 0.109(7) Uiso 0.147(14) 1 d PDU D 6
Cl2D Cl 0.092(2) 0.1227(10) 0.7372(10) 0.058(6) Uiso 0.147(14) 1 d PDU D 6
C39W C 0.002(4) 0.0818(17) 0.779(3) 0.065(7) Uiso 0.287(9) 1 d PDU E 7
H39K H 0.0291 0.0416 0.8008 0.078 Uiso 0.287(9) 1 calc PR E 7
H39L H -0.0377 0.0672 0.7412 0.078 Uiso 0.287(9) 1 calc PR E 7
Cl1W Cl -0.1106(10) 0.1285(7) 0.8138(4) 0.041(3) Uiso 0.287(9) 1 d PDU E 7
Cl2W Cl 0.1345(10) 0.1343(6) 0.7709(5) 0.094(4) Uiso 0.287(9) 1 d PDU E 7


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C34 1.706(10) . ?
B1 C33 1.710(9) . ?
B1 B5 1.762(10) . ?
B1 B6 1.774(11) . ?
B1 B2 1.786(10) . ?
B1 H1A 1.1200 . ?
B2 C33 1.703(9) . ?
B2 B6 1.760(11) . ?
B2 B7 1.781(12) . ?
B2 B3 1.811(11) . ?
B2 H2A 1.1200 . ?
B3 C33 1.719(9) . ?
B3 B8 1.748(11) . ?
B3 B4 1.773(11) . ?
B3 B7 1.781(10) . ?
B3 H3A 1.1200 . ?
B4 C34 1.727(9) . ?
B4 C33 1.740(9) . ?
B4 B8 1.741(11) . ?
B4 B9 1.761(10) . ?
B4 H4A 1.1200 . ?
B5 C34 1.716(10) . ?
B5 B10 1.746(12) . ?
B5 B6 1.773(13) . ?
B5 B9 1.793(12) . ?
B5 H5A 1.1200 . ?
B6 B10 1.787(13) . ?
B6 B7 1.806(12) . ?
B6 H6A 1.1200 . ?
B7 B8 1.769(14) . ?
B7 B10 1.789(13) . ?
B7 H7A 1.1200 . ?
B8 B9 1.771(11) . ?
B8 B10 1.801(11) . ?
B8 H8A 1.1200 . ?
B9 C34 1.725(9) . ?
B9 B10 1.773(14) . ?
B9 H9A 1.1200 . ?
B10 H10A 1.1200 . ?
C1 N1 1.383(7) . ?
C1 C2 1.390(7) . ?
C1 C7 1.471(7) . ?
C2 C3 1.376(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.337(7) . ?
C5 H5 0.9500 . ?
C6 C11 1.387(7) . ?
C6 C7 1.434(7) . ?
C6 Ir1 2.007(5) . ?
C7 C8 1.394(7) . ?
C8 F7 1.362(6) . ?
C8 C9 1.390(8) . ?
C9 C10 1.357(8) . ?
C9 H9 0.9500 . ?
C10 F8 1.363(6) . ?
C10 C11 1.381(7) . ?
C11 H11 0.9500 . ?
C12 N2 1.370(7) . ?
C12 C13 1.401(8) . ?
C12 C18 1.463(8) . ?
C13 C14 1.360(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.351(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(8) . ?
C15 H15 0.9500 . ?
C16 N2 1.341(7) . ?
C16 H16 0.9500 . ?
C17 C22 1.396(7) . ?
C17 C18 1.421(8) . ?
C17 Ir1 2.019(5) . ?
C18 C19 1.398(8) . ?
C19 F9 1.373(7) . ?
C19 C20 1.375(8) . ?
C20 C21 1.361(9) . ?
C20 H20 0.9500 . ?
C21 F10 1.366(6) . ?
C21 C22 1.372(8) . ?
C22 H22 0.9500 . ?
C23 N3 1.352(7) . ?
C23 C24 1.382(7) . ?
C23 C28 1.486(7) . ?
C24 C25 1.389(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(7) . ?
C25 C33 1.513(7) . ?
C26 C27 1.378(7) . ?
C26 H26 0.9500 . ?
C27 N3 1.339(6) . ?
C27 H27 0.9500 . ?
C28 N4 1.361(7) . ?
C28 C29 1.382(8) . ?
C29 C30 1.390(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(8) . ?
C31 H31 0.9500 . ?
C32 N4 1.340(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.685(8) . ?
C34 C35 1.529(9) . ?
C35 C36 1.535(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.498(10) . ?
C36 C38 1.539(11) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
F1 P1 1.592(4) . ?
F2 P1 1.586(4) . ?
F3 P1 1.591(4) . ?
F4 P1 1.593(4) . ?
F5 P1 1.581(4) . ?
F6 P1 1.580(4) . ?
Ir1 N1 2.047(4) . ?
Ir1 N2 2.054(4) . ?
Ir1 N3 2.138(4) . ?
Ir1 N4 2.144(4) . ?
C39A Cl1A 1.725(10) . ?
C39A Cl2A 1.754(10) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39Z Cl1Z 1.738(15) . ?
C39Z Cl2Z 1.757(15) . ?
C39Z H39C 0.9900 . ?
C39Z H39D 0.9900 . ?
C39B Cl2B 1.748(17) . ?
C39B Cl1B 1.753(16) . ?
C39B H39E 0.9900 . ?
C39B H39F 0.9900 . ?
C39Y Cl2Y 1.751(16) . ?
C39Y Cl1Y 1.754(13) . ?
C39Y H39G 0.9900 . ?
C39Y H39H 0.9900 . ?
C39D Cl2D 1.753(16) . ?
C39D Cl1D 1.754(16) . ?
C39D H39I 0.9900 . ?
C39D H39J 0.9900 . ?
C39W Cl2W 1.750(16) . ?
C39W Cl1W 1.756(14) . ?
C39W H39K 0.9900 . ?
C39W H39L 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 B1 C33 59.1(4) . . ?
C34 B1 B5 59.3(4) . . ?
C33 B1 B5 106.1(5) . . ?
C34 B1 B6 106.2(6) . . ?
C33 B1 B6 104.8(5) . . ?
B5 B1 B6 60.2(5) . . ?
C34 B1 B2 106.0(5) . . ?
C33 B1 B2 58.2(4) . . ?
B5 B1 B2 107.5(6) . . ?
B6 B1 B2 59.3(4) . . ?
C34 B1 H1A 122.8 . . ?
C33 B1 H1A 123.8 . . ?
B5 B1 H1A 121.8 . . ?
B6 B1 H1A 122.9 . . ?
B2 B1 H1A 122.6 . . ?
C33 B2 B6 105.8(6) . . ?
C33 B2 B7 104.8(6) . . ?
B6 B2 B7 61.3(5) . . ?
C33 B2 B1 58.7(4) . . ?
B6 B2 B1 60.0(4) . . ?
B7 B2 B1 108.2(6) . . ?
C33 B2 B3 58.5(4) . . ?
B6 B2 B3 108.8(6) . . ?
B7 B2 B3 59.4(5) . . ?
B1 B2 B3 107.3(6) . . ?
C33 B2 H2A 124.6 . . ?
B6 B2 H2A 121.2 . . ?
B7 B2 H2A 122.1 . . ?
B1 B2 H2A 121.8 . . ?
B3 B2 H2A 121.9 . . ?
C33 B3 B8 105.0(5) . . ?
C33 B3 B4 59.7(4) . . ?
B8 B3 B4 59.3(4) . . ?
C33 B3 B7 104.1(5) . . ?
B8 B3 B7 60.1(5) . . ?
B4 B3 B7 107.3(6) . . ?
C33 B3 B2 57.6(4) . . ?
B8 B3 B2 107.2(5) . . ?
B4 B3 B2 107.2(5) . . ?
B7 B3 B2 59.4(4) . . ?
C33 B3 H3A 124.6 . . ?
B8 B3 H3A 122.5 . . ?
B4 B3 H3A 121.7 . . ?
B7 B3 H3A 122.8 . . ?
B2 B3 H3A 122.5 . . ?
C34 B4 C33 58.1(4) . . ?
C34 B4 B8 105.9(5) . . ?
C33 B4 B8 104.4(6) . . ?
C34 B4 B9 59.3(4) . . ?
C33 B4 B9 105.8(5) . . ?
B8 B4 B9 60.7(4) . . ?
C34 B4 B3 106.1(6) . . ?
C33 B4 B3 58.6(4) . . ?
B8 B4 B3 59.6(5) . . ?
B9 B4 B3 109.0(6) . . ?
C34 B4 H4A 123.4 . . ?
C33 B4 H4A 124.4 . . ?
B8 B4 H4A 123.0 . . ?
B9 B4 H4A 121.2 . . ?
B3 B4 H4A 121.7 . . ?
C34 B5 B10 105.7(6) . . ?
C34 B5 B1 58.7(4) . . ?
B10 B5 B1 108.9(6) . . ?
C34 B5 B6 105.8(5) . . ?
B10 B5 B6 61.0(6) . . ?
B1 B5 B6 60.2(5) . . ?
C34 B5 B9 58.8(4) . . ?
B10 B5 B9 60.1(5) . . ?
B1 B5 B9 107.9(5) . . ?
B6 B5 B9 109.0(6) . . ?
C34 B5 H5A 124.3 . . ?
B10 B5 H5A 121.6 . . ?
B1 B5 H5A 121.5 . . ?
B6 B5 H5A 121.4 . . ?
B9 B5 H5A 121.4 . . ?
B2 B6 B5 108.1(6) . . ?
B2 B6 B1 60.7(4) . . ?
B5 B6 B1 59.6(5) . . ?
B2 B6 B10 107.7(6) . . ?
B5 B6 B10 58.7(5) . . ?
B1 B6 B10 106.5(6) . . ?
B2 B6 B7 59.9(5) . . ?
B5 B6 B7 106.8(7) . . ?
B1 B6 B7 107.6(5) . . ?
B10 B6 B7 59.7(5) . . ?
B2 B6 H6A 121.2 . . ?
B5 B6 H6A 122.5 . . ?
B1 B6 H6A 122.0 . . ?
B10 B6 H6A 122.7 . . ?
B7 B6 H6A 122.1 . . ?
B8 B7 B3 59.0(5) . . ?
B8 B7 B2 107.6(6) . . ?
B3 B7 B2 61.1(4) . . ?
B8 B7 B10 60.8(5) . . ?
B3 B7 B10 107.9(7) . . ?
B2 B7 B10 106.7(6) . . ?
B8 B7 B6 108.2(7) . . ?
B3 B7 B6 108.1(6) . . ?
B2 B7 B6 58.8(5) . . ?
B10 B7 B6 59.6(5) . . ?
B8 B7 H7A 121.7 . . ?
B3 B7 H7A 121.5 . . ?
B2 B7 H7A 122.3 . . ?
B10 B7 H7A 122.0 . . ?
B6 B7 H7A 122.0 . . ?
B4 B8 B3 61.1(4) . . ?
B4 B8 B7 109.3(6) . . ?
B3 B8 B7 60.8(5) . . ?
B4 B8 B9 60.2(4) . . ?
B3 B8 B9 109.7(5) . . ?
B7 B8 B9 108.8(6) . . ?
B4 B8 B10 107.6(6) . . ?
B3 B8 B10 108.8(6) . . ?
B7 B8 B10 60.1(5) . . ?
B9 B8 B10 59.5(5) . . ?
B4 B8 H8A 121.3 . . ?
B3 B8 H8A 120.4 . . ?
B7 B8 H8A 120.9 . . ?
B9 B8 H8A 121.3 . . ?
B10 B8 H8A 122.2 . . ?
C34 B9 B4 59.4(4) . . ?
C34 B9 B8 104.7(5) . . ?
B4 B9 B8 59.1(4) . . ?
C34 B9 B10 104.2(6) . . ?
B4 B9 B10 108.0(6) . . ?
B8 B9 B10 61.1(5) . . ?
C34 B9 B5 58.4(4) . . ?
B4 B9 B5 107.6(6) . . ?
B8 B9 B5 107.3(7) . . ?
B10 B9 B5 58.6(5) . . ?
C34 B9 H9A 124.6 . . ?
B4 B9 H9A 121.5 . . ?
B8 B9 H9A 122.4 . . ?
B10 B9 H9A 122.5 . . ?
B5 B9 H9A 122.4 . . ?
B5 B10 B9 61.2(5) . . ?
B5 B10 B6 60.2(5) . . ?
B9 B10 B6 109.2(6) . . ?
B5 B10 B7 108.7(6) . . ?
B9 B10 B7 107.8(6) . . ?
B6 B10 B7 60.7(5) . . ?
B5 B10 B8 108.0(6) . . ?
B9 B10 B8 59.4(5) . . ?
B6 B10 B8 107.6(6) . . ?
B7 B10 B8 59.0(5) . . ?
B5 B10 H10A 121.0 . . ?
B9 B10 H10A 121.2 . . ?
B6 B10 H10A 121.2 . . ?
B7 B10 H10A 121.8 . . ?
B8 B10 H10A 122.7 . . ?
N1 C1 C2 120.5(5) . . ?
N1 C1 C7 113.2(5) . . ?
C2 C1 C7 126.2(5) . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.0(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 117.9(6) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 123.7(6) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C11 C6 C7 118.9(5) . . ?
C11 C6 Ir1 127.3(4) . . ?
C7 C6 Ir1 113.8(4) . . ?
C8 C7 C6 117.8(5) . . ?
C8 C7 C1 126.5(5) . . ?
C6 C7 C1 115.7(5) . . ?
F7 C8 C9 117.9(5) . . ?
F7 C8 C7 118.9(5) . . ?
C9 C8 C7 123.2(5) . . ?
C10 C9 C8 116.3(5) . . ?
C10 C9 H9 121.8 . . ?
C8 C9 H9 121.8 . . ?
C9 C10 F8 117.4(5) . . ?
C9 C10 C11 124.3(5) . . ?
F8 C10 C11 118.2(5) . . ?
C10 C11 C6 119.3(5) . . ?
C10 C11 H11 120.3 . . ?
C6 C11 H11 120.3 . . ?
N2 C12 C13 119.1(5) . . ?
N2 C12 C18 113.7(5) . . ?
C13 C12 C18 127.2(6) . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.4(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N2 C16 C15 122.0(6) . . ?
N2 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C22 C17 C18 118.8(5) . . ?
C22 C17 Ir1 127.3(4) . . ?
C18 C17 Ir1 113.8(4) . . ?
C19 C18 C17 117.7(5) . . ?
C19 C18 C12 126.5(5) . . ?
C17 C18 C12 115.8(5) . . ?
F9 C19 C20 117.2(6) . . ?
F9 C19 C18 119.2(6) . . ?
C20 C19 C18 123.6(6) . . ?
C21 C20 C19 116.2(6) . . ?
C21 C20 H20 121.9 . . ?
C19 C20 H20 121.9 . . ?
C20 C21 F10 117.2(5) . . ?
C20 C21 C22 124.4(6) . . ?
F10 C21 C22 118.4(6) . . ?
C21 C22 C17 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
N3 C23 C24 121.9(5) . . ?
N3 C23 C28 115.4(5) . . ?
C24 C23 C28 122.8(5) . . ?
C23 C24 C25 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 117.2(5) . . ?
C26 C25 C33 121.9(5) . . ?
C24 C25 C33 120.8(5) . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N3 C27 C26 122.8(5) . . ?
N3 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N4 C28 C29 121.1(5) . . ?
N4 C28 C23 115.5(5) . . ?
C29 C28 C23 123.5(5) . . ?
C28 C29 C30 119.7(6) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 118.5(6) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C32 C31 C30 119.3(5) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N4 C32 C31 122.8(6) . . ?
N4 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C25 C33 C34 119.6(5) . . ?
C25 C33 B2 120.3(5) . . ?
C34 C33 B2 110.9(5) . . ?
C25 C33 B1 118.4(5) . . ?
C34 C33 B1 60.3(4) . . ?
B2 C33 B1 63.1(4) . . ?
C25 C33 B3 119.0(5) . . ?
C34 C33 B3 110.6(5) . . ?
B2 C33 B3 63.9(4) . . ?
B1 C33 B3 115.3(5) . . ?
C25 C33 B4 117.4(5) . . ?
C34 C33 B4 60.5(4) . . ?
B2 C33 B4 113.8(5) . . ?
B1 C33 B4 112.4(5) . . ?
B3 C33 B4 61.7(4) . . ?
C35 C34 C33 117.7(5) . . ?
C35 C34 B1 114.5(5) . . ?
C33 C34 B1 60.6(4) . . ?
C35 C34 B5 121.2(6) . . ?
C33 C34 B5 109.4(5) . . ?
B1 C34 B5 62.0(4) . . ?
C35 C34 B9 123.8(6) . . ?
C33 C34 B9 109.9(5) . . ?
B1 C34 B9 113.8(6) . . ?
B5 C34 B9 62.8(5) . . ?
C35 C34 B4 119.6(6) . . ?
C33 C34 B4 61.3(4) . . ?
B1 C34 B4 113.2(5) . . ?
B5 C34 B4 112.7(5) . . ?
B9 C34 B4 61.3(4) . . ?
C34 C35 C36 118.4(5) . . ?
C34 C35 H35A 107.7 . . ?
C36 C35 H35A 107.7 . . ?
C34 C35 H35B 107.7 . . ?
C36 C35 H35B 107.7 . . ?
H35A C35 H35B 107.1 . . ?
C37 C36 C35 110.6(6) . . ?
C37 C36 C38 107.7(8) . . ?
C35 C36 C38 111.9(7) . . ?
C37 C36 H36 108.9 . . ?
C35 C36 H36 108.9 . . ?
C38 C36 H36 108.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C6 Ir1 C17 86.7(2) . . ?
C6 Ir1 N1 81.24(19) . . ?
C17 Ir1 N1 92.2(2) . . ?
C6 Ir1 N2 94.02(19) . . ?
C17 Ir1 N2 80.5(2) . . ?
N1 Ir1 N2 171.57(17) . . ?
C6 Ir1 N3 171.81(19) . . ?
C17 Ir1 N3 101.11(18) . . ?
N1 Ir1 N3 96.02(17) . . ?
N2 Ir1 N3 89.60(17) . . ?
C6 Ir1 N4 95.73(18) . . ?
C17 Ir1 N4 175.98(18) . . ?
N1 Ir1 N4 91.32(17) . . ?
N2 Ir1 N4 96.11(17) . . ?
N3 Ir1 N4 76.56(16) . . ?
C5 N1 C1 118.3(5) . . ?
C5 N1 Ir1 125.4(4) . . ?
C1 N1 Ir1 115.9(3) . . ?
C16 N2 C12 119.2(5) . . ?
C16 N2 Ir1 124.9(4) . . ?
C12 N2 Ir1 115.9(4) . . ?
C27 N3 C23 117.9(5) . . ?
C27 N3 Ir1 125.5(4) . . ?
C23 N3 Ir1 116.5(3) . . ?
C32 N4 C28 118.6(5) . . ?
C32 N4 Ir1 125.4(4) . . ?
C28 N4 Ir1 115.8(3) . . ?
F6 P1 F5 91.7(3) . . ?
F6 P1 F2 90.1(2) . . ?
F5 P1 F2 177.9(3) . . ?
F6 P1 F3 90.6(2) . . ?
F5 P1 F3 90.3(2) . . ?
F2 P1 F3 90.7(2) . . ?
F6 P1 F1 178.4(3) . . ?
F5 P1 F1 89.6(2) . . ?
F2 P1 F1 88.6(2) . . ?
F3 P1 F1 88.4(2) . . ?
F6 P1 F4 90.3(3) . . ?
F5 P1 F4 89.8(2) . . ?
F2 P1 F4 89.3(2) . . ?
F3 P1 F4 179.1(3) . . ?
F1 P1 F4 90.7(2) . . ?
Cl1A C39A Cl2A 113.4(7) . . ?
Cl1A C39A H39A 108.9 . . ?
Cl2A C39A H39A 108.9 . . ?
Cl1A C39A H39B 108.9 . . ?
Cl2A C39A H39B 108.9 . . ?
H39A C39A H39B 107.7 . . ?
Cl1Z C39Z Cl2Z 110.3(13) . . ?
Cl1Z C39Z H39C 109.6 . . ?
Cl2Z C39Z H39C 109.6 . . ?
Cl1Z C39Z H39D 109.6 . . ?
Cl2Z C39Z H39D 109.6 . . ?
H39C C39Z H39D 108.1 . . ?
Cl2B C39B Cl1B 109.2(14) . . ?
Cl2B C39B H39E 109.8 . . ?
Cl1B C39B H39E 109.8 . . ?
Cl2B C39B H39F 109.8 . . ?
Cl1B C39B H39F 109.8 . . ?
H39E C39B H39F 108.3 . . ?
Cl2Y C39Y Cl1Y 112.5(11) . . ?
Cl2Y C39Y H39G 109.1 . . ?
Cl1Y C39Y H39G 109.1 . . ?
Cl2Y C39Y H39H 109.1 . . ?
Cl1Y C39Y H39H 109.1 . . ?
H39G C39Y H39H 107.8 . . ?
Cl2D C39D Cl1D 109.8(14) . . ?
Cl2D C39D H39I 109.7 . . ?
Cl1D C39D H39I 109.7 . . ?
Cl2D C39D H39J 109.7 . . ?
Cl1D C39D H39J 109.7 . . ?
H39I C39D H39J 108.2 . . ?
Cl2W C39W Cl1W 106.8(12) . . ?
Cl2W C39W H39K 110.4 . . ?
Cl1W C39W H39K 110.4 . . ?
Cl2W C39W H39L 110.4 . . ?
Cl1W C39W H39L 110.4 . . ?
H39K C39W H39L 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.122
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_model
_database_code_depnum_ccdc_archive 'CCDC 1496520'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H20 F4 Ir N4, F6 P, 0.5(C4 H10 O), C H2 Cl2'
_chemical_formula_sum            'C35 H27 Cl2 F10 Ir N4 O0.50 P'
_chemical_formula_weight         995.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6791(14)
_cell_length_b                   12.7772(18)
_cell_length_c                   28.988(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3585.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9590
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1940
_exptl_absorpt_coefficient_mu    4.005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5326
_exptl_absorpt_correction_T_max  0.5849
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Duo
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32482
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         27.63
_reflns_number_total             8309
_reflns_number_gt                8158
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0408P)²+4.9119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.236(6)
_refine_ls_number_reflns         8309
_refine_ls_number_parameters     530
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8217(4) 0.8375(3) 0.41359(14) 0.0163(8) Uani 1 1 d . . .
C2 C 0.8447(5) 0.8666(3) 0.46027(14) 0.0188(9) Uani 1 1 d . . .
C3 C 0.7381(5) 0.8569(4) 0.49125(15) 0.0235(9) Uani 1 1 d . . .
C4 C 0.6052(5) 0.8233(4) 0.47923(15) 0.0230(9) Uani 1 1 d . . .
H4 H 0.5322 0.8195 0.5011 0.028 Uiso 1 1 calc R . .
C5 C 0.5875(5) 0.7965(4) 0.43419(17) 0.0240(10) Uani 1 1 d . . .
C6 C 0.6902(5) 0.8031(3) 0.40115(15) 0.0217(9) Uani 1 1 d . . .
H6 H 0.6712 0.7843 0.3701 0.026 Uiso 1 1 calc R . .
C7 C 0.9865(5) 0.8999(3) 0.47133(13) 0.0200(8) Uani 1 1 d . . .
C8 C 1.0334(5) 0.9412(4) 0.51362(15) 0.0258(10) Uani 1 1 d . . .
H8 H 0.9714 0.9480 0.5388 0.031 Uiso 1 1 calc R . .
C9 C 1.1681(6) 0.9714(4) 0.51830(16) 0.0302(11) Uani 1 1 d . . .
H9 H 1.1993 1.0018 0.5463 0.036 Uiso 1 1 calc R . .
C10 C 1.2603(5) 0.9572(4) 0.48134(17) 0.0299(11) Uani 1 1 d . . .
H10 H 1.3551 0.9752 0.4844 0.036 Uiso 1 1 calc R . .
C11 C 1.2101(5) 0.9166(4) 0.44052(15) 0.0208(9) Uani 1 1 d . . .
H11 H 1.2715 0.9078 0.4152 0.025 Uiso 1 1 calc R . .
C12 C 0.9463(4) 0.9966(3) 0.35705(15) 0.0182(8) Uani 1 1 d . . .
C13 C 0.8841(5) 1.0095(4) 0.31305(15) 0.0239(9) Uani 1 1 d . . .
C14 C 0.8597(6) 1.1103(4) 0.29763(18) 0.0329(12) Uani 1 1 d . . .
C15 C 0.8915(6) 1.1997(4) 0.3227(2) 0.0368(13) Uani 1 1 d . . .
H15 H 0.8748 1.2680 0.3110 0.044 Uiso 1 1 calc R . .
C16 C 0.9476(5) 1.1832(4) 0.3646(2) 0.0330(12) Uani 1 1 d . . .
C17 C 0.9767(5) 1.0861(3) 0.38361(17) 0.0263(9) Uani 1 1 d . . .
H17 H 1.0160 1.0800 0.4135 0.032 Uiso 1 1 calc R . .
C18 C 0.8514(5) 0.9111(4) 0.28863(15) 0.0231(9) Uani 1 1 d . . .
C19 C 0.7874(6) 0.9035(5) 0.24576(16) 0.0338(12) Uani 1 1 d . . .
H19 H 0.7611 0.9650 0.2296 0.041 Uiso 1 1 calc R . .
C20 C 0.7625(6) 0.8062(5) 0.22687(18) 0.0374(13) Uani 1 1 d . . .
H20 H 0.7211 0.8007 0.1972 0.045 Uiso 1 1 calc R . .
C21 C 0.7976(6) 0.7165(5) 0.25101(17) 0.0340(12) Uani 1 1 d . . .
H21 H 0.7794 0.6490 0.2386 0.041 Uiso 1 1 calc R . .
C22 C 0.8605(5) 0.7281(4) 0.29396(16) 0.0237(9) Uani 1 1 d . . .
H22 H 0.8842 0.6672 0.3110 0.028 Uiso 1 1 calc R . .
C23 C 1.1746(4) 0.6620(3) 0.36160(13) 0.0175(8) Uani 1 1 d . . .
C24 C 1.2240(5) 0.5604(4) 0.36265(15) 0.0241(10) Uani 1 1 d . . .
H24 H 1.3107 0.5438 0.3491 0.029 Uiso 1 1 calc R . .
C25 C 1.1452(5) 0.4828(4) 0.38373(17) 0.0278(10) Uani 1 1 d . . .
H25 H 1.1784 0.4130 0.3855 0.033 Uiso 1 1 calc R . .
C26 C 1.0201(5) 0.5086(3) 0.40181(17) 0.0275(10) Uani 1 1 d . . .
H26 H 0.9628 0.4561 0.4150 0.033 Uiso 1 1 calc R . .
C27 C 0.9767(5) 0.6119(3) 0.40090(14) 0.0211(9) Uani 1 1 d . . .
H27 H 0.8909 0.6297 0.4147 0.025 Uiso 1 1 calc R . .
C28 C 1.2498(5) 0.7482(3) 0.33823(14) 0.0184(8) Uani 1 1 d . . .
C29 C 1.3758(5) 0.7372(4) 0.31801(16) 0.0251(10) Uani 1 1 d . . .
H29 H 1.4214 0.6714 0.3187 0.030 Uiso 1 1 calc R . .
C30 C 1.4381(6) 0.8222(4) 0.29628(17) 0.0326(11) Uani 1 1 d . . .
H30 H 1.5266 0.8154 0.2824 0.039 Uiso 1 1 calc R . .
C31 C 1.3682(6) 0.9172(4) 0.29523(18) 0.0323(11) Uani 1 1 d . . .
H31 H 1.4073 0.9763 0.2802 0.039 Uiso 1 1 calc R . .
C32 C 1.2426(6) 0.9237(4) 0.31620(17) 0.0294(11) Uani 1 1 d . . .
H32 H 1.1961 0.9892 0.3160 0.035 Uiso 1 1 calc R . .
F1 F 0.7164(3) 0.3926(3) 0.37787(11) 0.0421(7) Uani 1 1 d . . .
F2 F 0.7563(4) 0.4785(3) 0.31057(12) 0.0498(9) Uani 1 1 d . . .
F3 F 0.6347(5) 0.5579(3) 0.36809(12) 0.0589(11) Uani 1 1 d . . .
F4 F 0.5270(4) 0.5070(3) 0.30269(10) 0.0413(8) Uani 1 1 d . . .
F5 F 0.4891(3) 0.4204(3) 0.36957(11) 0.0508(9) Uani 1 1 d . . .
F6 F 0.6103(3) 0.3434(2) 0.31236(11) 0.0383(7) Uani 1 1 d . . .
F7 F 0.4617(3) 0.7616(3) 0.42130(11) 0.0342(7) Uani 1 1 d . . .
F8 F 0.7584(3) 0.8820(3) 0.53640(9) 0.0335(7) Uani 1 1 d . . .
F9 F 0.9819(4) 1.2677(2) 0.38998(14) 0.0529(9) Uani 1 1 d . . .
F10 F 0.8000(5) 1.1247(3) 0.25523(12) 0.0573(11) Uani 1 1 d . . .
Ir1 Ir 0.990181(14) 0.846919(12) 0.373244(4) 0.01412(5) Uani 1 1 d . . .
N1 N 1.0759(4) 0.8890(3) 0.43547(12) 0.0163(7) Uani 1 1 d . . .
N2 N 0.8886(4) 0.8231(3) 0.31211(12) 0.0190(7) Uani 1 1 d . . .
N3 N 1.0518(3) 0.6870(3) 0.38117(12) 0.0144(6) Uani 1 1 d . . .
N4 N 1.1808(4) 0.8421(3) 0.33726(12) 0.0185(7) Uani 1 1 d . . .
P1 P 0.62395(14) 0.45019(10) 0.34020(4) 0.0261(3) Uani 1 1 d . . .
C33 C 0.4970(13) 0.1801(13) 0.3883(8) 0.045(4) Uani 0.56(5) 1 d PDU A 1
H33A H 0.5183 0.2255 0.4150 0.054 Uiso 0.56(5) 1 calc PR A 1
H33B H 0.5351 0.2138 0.3603 0.054 Uiso 0.56(5) 1 calc PR A 1
Cl1 Cl 0.3202(9) 0.1678(9) 0.3828(5) 0.086(5) Uani 0.56(5) 1 d PDU A 1
Cl2 Cl 0.5761(12) 0.0564(15) 0.3961(8) 0.111(5) Uani 0.56(5) 1 d PDU A 1
C33' C 0.4945(14) 0.1583(19) 0.3742(14) 0.053(6) Uani 0.44(5) 1 d PDU A 2
H33C H 0.5366 0.2140 0.3933 0.063 Uiso 0.44(5) 1 calc PR A 2
H33D H 0.5177 0.1736 0.3416 0.063 Uiso 0.44(5) 1 calc PR A 2
Cl1' Cl 0.3191(5) 0.1651(5) 0.3803(4) 0.037(3) Uani 0.44(5) 1 d PDU A 2
Cl2' Cl 0.5709(7) 0.0390(9) 0.3892(4) 0.045(4) Uani 0.44(5) 1 d PDU A 2
C34 C 0.232(2) 0.3649(14) 0.5020(7) 0.045(4) Uiso 0.342(6) 1 d PDU . 3
H34A H 0.3272 0.3467 0.4964 0.067 Uiso 0.342(6) 1 d PR . 3
H34B H 0.2049 0.4189 0.4808 0.067 Uiso 0.342(6) 1 d PR . 3
H34C H 0.2225 0.3898 0.5330 0.067 Uiso 0.342(6) 1 d PR . 3
C35 C 0.1439(17) 0.2734(14) 0.4955(7) 0.043(4) Uiso 0.342(6) 1 d PDU . 3
H35A H 0.1743 0.2194 0.5162 0.051 Uiso 0.342(6) 1 d PR . 3
H35B H 0.1568 0.2481 0.4646 0.051 Uiso 0.342(6) 1 d PR . 3
O1 O 0.0012(14) 0.2901(11) 0.5024(5) 0.062(3) Uiso 0.342(6) 1 d PDU . 3
C36 C -0.0937(15) 0.2247(15) 0.4967(7) 0.040(3) Uiso 0.342(6) 1 d PDU . 3
H36A H -0.0922 0.1819 0.5239 0.048 Uiso 0.342(6) 1 d PR . 3
H36D H -0.0655 0.1807 0.4716 0.048 Uiso 0.342(6) 1 d PR . 3
C37 C -0.2441(17) 0.249(2) 0.4902(8) 0.060(5) Uiso 0.342(6) 1 d PDU . 3
H37A H -0.2975 0.1855 0.4875 0.090 Uiso 0.342(6) 1 d PR . 3
H37B H -0.2784 0.2895 0.5155 0.090 Uiso 0.342(6) 1 d PR . 3
H37C H -0.2513 0.2882 0.4622 0.090 Uiso 0.342(6) 1 d PR . 3
C34' C 0.318(3) 0.347(3) 0.4951(15) 0.051(6) Uiso 0.158(6) 1 d PDU . 4
H34D H 0.3581 0.4158 0.4947 0.077 Uiso 0.158(6) 1 d PR . 4
H34E H 0.3528 0.3091 0.5213 0.077 Uiso 0.158(6) 1 d PR . 4
H34F H 0.3427 0.3106 0.4674 0.077 Uiso 0.158(6) 1 d PR . 4
C35' C 0.163(3) 0.356(2) 0.4951(14) 0.041(5) Uiso 0.158(6) 1 d PDU . 4
H35C H 0.1308 0.3964 0.4693 0.049 Uiso 0.158(6) 1 d PR . 4
H35D H 0.1408 0.3950 0.5225 0.049 Uiso 0.158(6) 1 d PR . 4
O1' O 0.091(2) 0.2659(17) 0.4994(9) 0.035(4) Uiso 0.158(6) 1 d PDU . 4
C36' C -0.062(2) 0.272(2) 0.4932(9) 0.018(4) Uiso 0.158(6) 1 d PDU . 4
H36B H -0.0868 0.2831 0.4615 0.021 Uiso 0.158(6) 1 d PR . 4
H36C H -0.0998 0.3282 0.5113 0.021 Uiso 0.158(6) 1 d PR . 4
C37' C -0.118(3) 0.166(2) 0.5088(12) 0.034(5) Uiso 0.158(6) 1 d PDU . 4
H37D H -0.2169 0.1658 0.5060 0.051 Uiso 0.158(6) 1 d PR . 4
H37E H -0.0797 0.1111 0.4904 0.051 Uiso 0.158(6) 1 d PR . 4
H37F H -0.0927 0.1565 0.5405 0.051 Uiso 0.158(6) 1 d PR . 4


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.394(6) . ?
C1 C2 1.421(6) . ?
C1 Ir1 2.010(4) . ?
C2 C3 1.373(6) . ?
C2 C7 1.472(6) . ?
C3 F8 1.362(5) . ?
C3 C4 1.400(7) . ?
C4 C5 1.361(7) . ?
C4 H4 0.9500 . ?
C5 F7 1.350(6) . ?
C5 C6 1.382(7) . ?
C6 H6 0.9500 . ?
C7 N1 1.360(5) . ?
C7 C8 1.410(6) . ?
C8 C9 1.367(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
C11 N1 1.354(6) . ?
C11 H11 0.9500 . ?
C12 C17 1.409(6) . ?
C12 C13 1.420(6) . ?
C12 Ir1 2.015(4) . ?
C13 C14 1.384(7) . ?
C13 C18 1.477(7) . ?
C14 F10 1.370(6) . ?
C14 C15 1.388(8) . ?
C15 C16 1.348(8) . ?
C15 H15 0.9500 . ?
C16 F9 1.348(6) . ?
C16 C17 1.387(6) . ?
C17 H17 0.9500 . ?
C18 N2 1.363(6) . ?
C18 C19 1.392(7) . ?
C19 C20 1.380(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(7) . ?
C21 H21 0.9500 . ?
C22 N2 1.351(6) . ?
C22 H22 0.9500 . ?
C23 N3 1.355(5) . ?
C23 C24 1.384(6) . ?
C23 C28 1.484(6) . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.360(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(6) . ?
C26 H26 0.9500 . ?
C27 N3 1.333(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.360(6) . ?
C28 N4 1.373(6) . ?
C29 C30 1.393(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.362(7) . ?
C31 H31 0.9500 . ?
C32 N4 1.347(6) . ?
C32 H32 0.9500 . ?
F1 P1 1.592(3) . ?
F2 P1 1.584(4) . ?
F3 P1 1.600(3) . ?
F4 P1 1.609(3) . ?
F5 P1 1.604(3) . ?
F6 P1 1.591(3) . ?
Ir1 N2 2.049(4) . ?
Ir1 N1 2.057(3) . ?
Ir1 N4 2.121(3) . ?
Ir1 N3 2.141(3) . ?
C33 Cl1 1.726(11) . ?
C33 Cl2 1.771(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33' Cl1' 1.710(12) . ?
C33' Cl2' 1.749(13) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34 C35 1.462(16) . ?
C34 C37 1.48(3) 4_556 ?
C34 C36 2.04(2) 4_556 ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9599 . ?
C34 H35D 1.1355 . ?
C35 C37 1.19(2) 4_556 ?
C35 O1 1.412(15) . ?
C35 H35A 0.9599 . ?
C35 H35B 0.9599 . ?
O1 C36 1.252(15) . ?
C36 C37 1.499(16) . ?
C36 C34 2.04(2) 4_456 ?
C36 H36A 0.9599 . ?
C36 H36D 0.9600 . ?
C36 H36B 1.2663 . ?
C37 C35 1.19(2) 4_456 ?
C37 C34 1.48(3) 4_456 ?
C37 H37A 0.9600 . ?
C37 H37B 0.9602 . ?
C37 H37C 0.9598 . ?
C37 H37D 1.1809 . ?
C34' C37' 0.65(4) 4_556 ?
C34' C35' 1.507(19) . ?
C34' C36' 1.94(5) 4_556 ?
C34' H34A 0.0943 . ?
C34' H34D 0.9601 . ?
C34' H34E 0.9602 . ?
C34' H34F 0.9598 . ?
C35' O1' 1.357(18) . ?
C35' H34B 0.9863 . ?
C35' H35C 0.9601 . ?
C35' H35D 0.9599 . ?
O1' C36' 1.495(18) . ?
C36' C37' 1.521(18) . ?
C36' C34' 1.94(5) 4_456 ?
C36' H36B 0.9600 . ?
C36' H36C 0.9600 . ?
C37' C34' 0.65(4) 4_456 ?
C37' H36A 0.5425 . ?
C37' H36D 1.2056 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.2(4) . . ?
C6 C1 Ir1 127.5(3) . . ?
C2 C1 Ir1 114.3(3) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 C7 125.7(4) . . ?
C1 C2 C7 115.4(4) . . ?
F8 C3 C2 120.0(4) . . ?
F8 C3 C4 116.3(4) . . ?
C2 C3 C4 123.7(4) . . ?
C5 C4 C3 115.6(4) . . ?
C5 C4 H4 122.2 . . ?
C3 C4 H4 122.2 . . ?
F7 C5 C4 117.5(4) . . ?
F7 C5 C6 118.5(4) . . ?
C4 C5 C6 124.0(5) . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
N1 C7 C8 119.9(4) . . ?
N1 C7 C2 113.4(3) . . ?
C8 C7 C2 126.7(4) . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 118.6(5) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C10 121.9(4) . . ?
N1 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C17 C12 C13 119.1(4) . . ?
C17 C12 Ir1 126.8(3) . . ?
C13 C12 Ir1 114.1(3) . . ?
C14 C13 C12 118.0(5) . . ?
C14 C13 C18 127.0(4) . . ?
C12 C13 C18 115.0(4) . . ?
F10 C14 C13 119.1(5) . . ?
F10 C14 C15 116.9(5) . . ?
C13 C14 C15 124.0(5) . . ?
C16 C15 C14 115.7(5) . . ?
C16 C15 H15 122.2 . . ?
C14 C15 H15 122.2 . . ?
F9 C16 C15 117.8(5) . . ?
F9 C16 C17 116.8(5) . . ?
C15 C16 C17 125.4(5) . . ?
C16 C17 C12 117.8(4) . . ?
C16 C17 H17 121.1 . . ?
C12 C17 H17 121.1 . . ?
N2 C18 C19 120.4(5) . . ?
N2 C18 C13 114.0(4) . . ?
C19 C18 C13 125.6(5) . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 118.1(5) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
N2 C22 C21 122.1(5) . . ?
N2 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N3 C23 C24 121.0(4) . . ?
N3 C23 C28 116.5(4) . . ?
C24 C23 C28 122.5(4) . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N3 C27 C26 121.9(4) . . ?
N3 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 N4 121.1(4) . . ?
C29 C28 C23 124.1(4) . . ?
N4 C28 C23 114.8(4) . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 118.7(5) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C32 C31 C30 118.6(5) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
N4 C32 C31 123.4(5) . . ?
N4 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C1 Ir1 C12 91.20(17) . . ?
C1 Ir1 N2 96.03(16) . . ?
C12 Ir1 N2 80.71(16) . . ?
C1 Ir1 N1 80.38(15) . . ?
C12 Ir1 N1 92.36(16) . . ?
N2 Ir1 N1 172.16(15) . . ?
C1 Ir1 N4 172.02(15) . . ?
C12 Ir1 N4 95.53(16) . . ?
N2 Ir1 N4 89.30(14) . . ?
N1 Ir1 N4 95.03(14) . . ?
C1 Ir1 N3 96.12(15) . . ?
C12 Ir1 N3 171.81(14) . . ?
N2 Ir1 N3 94.84(14) . . ?
N1 Ir1 N3 92.47(13) . . ?
N4 Ir1 N3 77.46(14) . . ?
C11 N1 C7 120.1(4) . . ?
C11 N1 Ir1 123.4(3) . . ?
C7 N1 Ir1 116.1(3) . . ?
C22 N2 C18 119.6(4) . . ?
C22 N2 Ir1 124.6(3) . . ?
C18 N2 Ir1 115.8(3) . . ?
C27 N3 C23 119.2(4) . . ?
C27 N3 Ir1 125.6(3) . . ?
C23 N3 Ir1 115.1(3) . . ?
C32 N4 C28 118.0(4) . . ?
C32 N4 Ir1 125.9(3) . . ?
C28 N4 Ir1 116.0(3) . . ?
F2 P1 F6 89.3(2) . . ?
F2 P1 F1 91.3(2) . . ?
F6 P1 F1 89.91(18) . . ?
F2 P1 F3 91.4(2) . . ?
F6 P1 F3 179.0(2) . . ?
F1 P1 F3 90.8(2) . . ?
F2 P1 F5 179.1(2) . . ?
F6 P1 F5 89.9(2) . . ?
F1 P1 F5 89.07(18) . . ?
F3 P1 F5 89.4(2) . . ?
F2 P1 F4 90.1(2) . . ?
F6 P1 F4 89.75(17) . . ?
F1 P1 F4 178.5(2) . . ?
F3 P1 F4 89.50(19) . . ?
F5 P1 F4 89.49(18) . . ?
Cl1 C33 Cl2 111.1(8) . . ?
Cl1 C33 H33A 109.4 . . ?
Cl2 C33 H33A 109.4 . . ?
Cl1 C33 H33B 109.4 . . ?
Cl2 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
Cl1' C33' Cl2' 116.0(11) . . ?
Cl1' C33' H33C 108.3 . . ?
Cl2' C33' H33C 108.3 . . ?
Cl1' C33' H33D 108.3 . . ?
Cl2' C33' H33D 108.3 . . ?
H33C C33' H33D 107.4 . . ?
C35 C34 C37 47.8(10) . 4_556 ?
C35 C34 C36 92.1(11) . 4_556 ?
C37 C34 C36 47.2(9) 4_556 4_556 ?
C35 C34 H34A 110.1 . . ?
C37 C34 H34A 69.0 4_556 . ?
C36 C34 H34A 22.6 4_556 . ?
C35 C34 H34B 109.3 . . ?
C37 C34 H34B 147.2 4_556 . ?
C36 C34 H34B 130.2 4_556 . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.0 . . ?
C37 C34 H34C 101.3 4_556 . ?
C36 C34 H34C 104.6 4_556 . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34D 149.8 . . ?
C37 C34 H34D 110.1 4_556 . ?
C36 C34 H34D 62.9 4_556 . ?
H34A C34 H34D 41.8 . . ?
H34B C34 H34D 79.1 . . ?
H34C C34 H34D 94.3 . . ?
C35 C34 H34E 97.1 . . ?
C37 C34 H34E 49.4 4_556 . ?
C36 C34 H34E 21.4 4_556 . ?
H34A C34 H34E 36.1 . . ?
H34B C34 H34E 144.0 . . ?
H34C C34 H34E 83.3 . . ?
H34D C34 H34E 66.1 . . ?
C35 C34 H35C 74.7 . . ?
C37 C34 H35C 118.9 4_556 . ?
C36 C34 H35C 137.9 4_556 . ?
H34A C34 H35C 128.1 . . ?
H34B C34 H35C 34.9 . . ?
H34C C34 H35C 117.5 . . ?
H34D C34 H35C 111.7 . . ?
H34E C34 H35C 159.1 . . ?
C35 C34 H35D 83.1 . . ?
C37 C34 H35D 111.7 4_556 . ?
C36 C34 H35D 145.7 4_556 . ?
H34A C34 H35D 156.4 . . ?
H34B C34 H35D 82.8 . . ?
H34C C34 H35D 47.0 . . ?
H34D C34 H35D 127.1 . . ?
H34E C34 H35D 125.5 . . ?
H35C C34 H35D 73.4 . . ?
C37 C35 O1 151(2) 4_556 . ?
C37 C35 C34 67.1(16) 4_556 . ?
O1 C35 C34 115.7(14) . . ?
C37 C35 H35A 48.5 4_556 . ?
O1 C35 H35A 108.7 . . ?
C34 C35 H35A 108.4 . . ?
C37 C35 H35B 97.2 4_556 . ?
O1 C35 H35B 108.0 . . ?
C34 C35 H35B 108.2 . . ?
H35A C35 H35B 107.6 . . ?
C36 O1 C35 126.7(15) . . ?
C36 O1 H36B 54.9 . . ?
C35 O1 H36B 116.5 . . ?
C36 O1 H36C 71.4 . . ?
C35 O1 H36C 161.9 . . ?
H36B O1 H36C 72.8 . . ?
O1 C36 C37 126.4(17) . . ?
O1 C36 C34 168.3(16) . 4_456 ?
C37 C36 C34 46.7(11) . 4_456 ?
O1 C36 H36A 105.1 . . ?
C37 C36 H36A 103.5 . . ?
C34 C36 H36A 71.1 4_456 . ?
O1 C36 H36D 106.4 . . ?
C37 C36 H36D 107.5 . . ?
C34 C36 H36D 85.4 4_456 . ?
H36A C36 H36D 106.5 . . ?
O1 C36 H36B 71.0 . . ?
C37 C36 H36B 80.2 . . ?
C34 C36 H36B 112.9 4_456 . ?
H36A C36 H36B 175.9 . . ?
H36D C36 H36B 73.6 . . ?
O1 C36 H36C 49.9 . . ?
C37 C36 H36C 78.7 . . ?
C34 C36 H36C 119.7 4_456 . ?
H36A C36 H36C 107.1 . . ?
H36D C36 H36C 143.2 . . ?
H36B C36 H36C 71.8 . . ?
O1 C36 H37D 159.1 . . ?
C37 C36 H37D 47.4 . . ?
C34 C36 H37D 10.0 4_456 . ?
H36A C36 H37D 63.9 . . ?
H36D C36 H37D 94.1 . . ?
H36B C36 H37D 120.2 . . ?
H36C C36 H37D 114.0 . . ?
O1 C36 H37E 127.4 . . ?
C37 C36 H37E 105.9 . . ?
C34 C36 H37E 61.5 4_456 . ?
H36A C36 H37E 62.4 . . ?
H36D C36 H37E 45.6 . . ?
H36B C36 H37E 118.5 . . ?
H36C C36 H37E 169.1 . . ?
H37D C36 H37E 65.3 . . ?
O1 C36 H37F 105.4 . . ?
C37 C36 H37F 103.0 . . ?
C34 C36 H37F 70.8 4_456 . ?
H36A C36 H37F 0.6 . . ?
H36D C36 H37F 106.9 . . ?
H36B C36 H37F 176.3 . . ?
H36C C36 H37F 106.8 . . ?
H37D C36 H37F 63.5 . . ?
H37E C36 H37F 62.7 . . ?
C35 C37 C34 65.1(15) 4_456 4_456 ?
C35 C37 C36 142(2) 4_456 . ?
C34 C37 C36 86.1(15) 4_456 . ?
C35 C37 H37A 48.9 4_456 . ?
C34 C37 H37A 27.3 4_456 . ?
C36 C37 H37A 111.3 . . ?
C35 C37 H37B 63.2 4_456 . ?
C34 C37 H37B 111.3 4_456 . ?
C36 C37 H37B 110.6 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 110.5 4_456 . ?
C34 C37 H37C 129.3 4_456 . ?
C36 C37 H37C 106.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C37 H37D 81.9 4_456 . ?
C34 C37 H37D 26.1 4_456 . ?
C36 C37 H37D 63.5 . . ?
H37A C37 H37D 53.3 . . ?
H37B C37 H37D 105.6 . . ?
H37C C37 H37D 144.7 . . ?
C37' C34' C35' 165(7) 4_556 . ?
C37' C34' C36' 42(4) 4_556 4_556 ?
C35' C34' C36' 131(2) . 4_556 ?
C37' C34' H34A 35.8 4_556 . ?
C35' C34' H34A 156.6 . . ?
C36' C34' H34A 49.5 4_556 . ?
C37' C34' H34B 144.4 4_556 . ?
C35' C34' H34B 38.4 . . ?
C36' C34' H34B 166.1 4_556 . ?
H34A C34' H34B 144.3 . . ?
C37' C34' H34C 142.3 4_556 . ?
C35' C34' H34C 51.1 . . ?
C36' C34' H34C 120.9 4_556 . ?
H34A C34' H34C 106.5 . . ?
H34B C34' H34C 62.3 . . ?
C37' C34' H34D 81.9 4_556 . ?
C35' C34' H34D 109.1 . . ?
C36' C34' H34D 118.7 4_556 . ?
H34A C34' H34D 71.2 . . ?
H34B C34' H34D 74.2 . . ?
H34C C34' H34D 85.8 . . ?
C37' C34' H34E 71.1 4_556 . ?
C35' C34' H34E 112.8 . . ?
C36' C34' H34E 42.2 4_556 . ?
H34A C34' H34E 49.1 . . ?
H34B C34' H34E 141.9 . . ?
H34C C34' H34E 79.9 . . ?
H34D C34' H34E 109.5 . . ?
C37' C34' H34F 59.4 4_556 . ?
C35' C34' H34F 106.5 . . ?
C36' C34' H34F 67.7 4_556 . ?
H34A C34' H34F 95.0 . . ?
H34B C34' H34F 104.3 . . ?
H34C C34' H34F 157.0 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
O1' C35' C34' 116(2) . . ?
O1' C35' H34B 160.0 . . ?
C34' C35' H34B 69.9 . . ?
O1' C35' H34C 115.3 . . ?
C34' C35' H34C 65.7 . . ?
H34B C35' H34C 84.7 . . ?
O1' C35' H35C 111.0 . . ?
C34' C35' H35C 111.5 . . ?
H34B C35' H35C 51.2 . . ?
H34C C35' H35C 128.5 . . ?
O1' C35' H35D 104.3 . . ?
C34' C35' H35D 105.3 . . ?
H34B C35' H35D 91.3 . . ?
H34C C35' H35D 40.3 . . ?
H35C C35' H35D 107.4 . . ?
C35' O1' C36' 117(2) . . ?
C35' O1' H35A 96.9 . . ?
C36' O1' H35A 143.0 . . ?
C35' O1' H35B 79.2 . . ?
C36' O1' H35B 115.5 . . ?
H35A O1' H35B 83.3 . . ?
O1' C36' C37' 105.7(15) . . ?
O1' C36' C34' 121.9(16) . 4_456 ?
C37' C36' C34' 16.6(16) . 4_456 ?
O1' C36' H36A 94.6 . . ?
C37' C36' H36A 20.7 . . ?
C34' C36' H36A 34.0 4_456 . ?
O1' C36' H36D 92.0 . . ?
C37' C36' H36D 49.5 . . ?
C34' C36' H36D 51.5 4_456 . ?
H36A C36' H36D 66.1 . . ?
O1' C36' H36B 111.6 . . ?
C37' C36' H36B 109.1 . . ?
C34' C36' H36B 97.7 4_456 . ?
H36A C36' H36B 129.8 . . ?
H36D C36' H36B 70.8 . . ?
O1' C36' H36C 110.4 . . ?
C37' C36' H36C 111.5 . . ?
C34' C36' H36C 105.4 4_456 . ?
H36A C36' H36C 100.3 . . ?
H36D C36' H36C 155.2 . . ?
H36B C36' H36C 108.6 . . ?
C34' C37' C36' 121(6) 4_456 . ?
C34' C37' H36A 132.5 4_456 . ?
C36' C37' H36A 75.8 . . ?
C34' C37' H36D 106.5 4_456 . ?
C36' C37' H36D 56.7 . . ?
H36A C37' H36D 118.3 . . ?
C34' C37' H37D 15.9 4_456 . ?
C36' C37' H37D 109.7 . . ?
H36A C37' H37D 122.1 . . ?
H36D C37' H37D 110.3 . . ?
C34' C37' H37E 94.3 4_456 . ?
C36' C37' H37E 110.6 . . ?
H36A C37' H37E 122.5 . . ?
H36D C37' H37E 56.8 . . ?
H37D C37' H37E 109.5 . . ?
C34' C37' H37F 112.0 4_456 . ?
C36' C37' H37F 108.2 . . ?
H36A C37' H37F 32.4 . . ?
H36D C37' H37F 140.2 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.115
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1496513'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 B10 F10 Ir N4 O0 P'
_chemical_formula_weight         1014.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.439(4)
_cell_length_b                   11.727(3)
_cell_length_c                   19.346(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.293(4)
_cell_angle_gamma                90.00
_cell_volume                     4339.3(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    23133
_cell_measurement_theta_min      1.06
_cell_measurement_theta_max      25.01

_exptl_crystal_description       power
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1972
_exptl_absorpt_coefficient_mu    3.187
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5029
_exptl_absorpt_correction_T_max  0.5826
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23133
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7634
_reflns_number_gt                6113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0554P)²+0.6716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7634
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B3 B 0.1794(4) -0.1547(7) 0.1381(4) 0.071(2) Uani 1 1 d . . .
H1 H 0.1301 -0.1160 0.1114 0.085 Uiso 1 1 calc R . .
B9 B 0.2377(5) -0.2268(7) 0.0915(5) 0.081(3) Uani 1 1 d . . .
H2 H 0.2269 -0.2356 0.0340 0.098 Uiso 1 1 calc R . .
B12 B 0.2795(4) -0.3326(7) 0.1467(5) 0.075(2) Uani 1 1 d . . .
H3 H 0.2956 -0.4124 0.1243 0.090 Uiso 1 1 calc R . .
B11 B 0.3314(4) -0.2710(6) 0.2218(5) 0.065(2) Uani 1 1 d . . .
H4 H 0.3809 -0.3088 0.2483 0.078 Uiso 1 1 calc R . .
B10 B 0.3243(5) -0.2074(7) 0.1400(4) 0.070(2) Uani 1 1 d . . .
H5 H 0.3698 -0.2037 0.1135 0.084 Uiso 1 1 calc R . .
B7 B 0.2478(4) -0.3319(6) 0.2268(5) 0.070(2) Uani 1 1 d . . .
H6 H 0.2426 -0.4097 0.2572 0.084 Uiso 1 1 calc R . .
B8 B 0.1904(5) -0.3038(7) 0.1464(5) 0.080(3) Uani 1 1 d . . .
H7 H 0.1479 -0.3629 0.1250 0.096 Uiso 1 1 calc R . .
B4 B 0.2617(4) -0.0933(6) 0.1344(4) 0.0630(19) Uani 1 1 d . . .
H8 H 0.2659 -0.0145 0.1046 0.076 Uiso 1 1 calc R . .
B5 B 0.3191(3) -0.1218(6) 0.2151(3) 0.0504(16) Uani 1 1 d . . .
H9 H 0.3602 -0.0610 0.2375 0.061 Uiso 1 1 calc R . .
B6 B 0.2727(4) -0.2005(5) 0.2689(4) 0.0533(17) Uani 1 1 d . . .
H10 H 0.2831 -0.1920 0.3265 0.064 Uiso 1 1 calc R . .
C1 C 0.2321(3) -0.0983(4) 0.2124(3) 0.0462(12) Uani 1 1 d . . .
C2 C 0.1908(3) -0.2209(5) 0.2194(4) 0.0673(18) Uani 1 1 d . . .
C7 C 0.2501(2) 0.0533(4) 0.3048(2) 0.0394(11) Uani 1 1 d . . .
H3A H 0.2882 0.0099 0.3259 0.047 Uiso 1 1 calc R . .
C3 C 0.2089(2) 0.0102(4) 0.2445(3) 0.0404(11) Uani 1 1 d . . .
C4 C 0.1508(3) 0.0731(5) 0.2156(3) 0.0519(14) Uani 1 1 d . . .
H5A H 0.1208 0.0466 0.1760 0.062 Uiso 1 1 calc R . .
C5 C 0.1375(3) 0.1760(5) 0.2460(3) 0.0494(13) Uani 1 1 d . . .
H6A H 0.0980 0.2182 0.2272 0.059 Uiso 1 1 calc R . .
C6 C 0.1831(3) 0.2158(4) 0.3044(3) 0.0398(11) Uani 1 1 d . . .
C8 C 0.1775(3) 0.3278(5) 0.3380(3) 0.0418(12) Uani 1 1 d . . .
C9 C 0.1255(3) 0.4064(5) 0.3132(3) 0.0577(15) Uani 1 1 d . . .
H9A H 0.0909 0.3889 0.2749 0.069 Uiso 1 1 calc R . .
C10 C 0.1259(3) 0.5091(5) 0.3457(4) 0.0688(18) Uani 1 1 d . . .
H10A H 0.0915 0.5627 0.3296 0.083 Uiso 1 1 calc R . .
C11 C 0.1771(3) 0.5337(5) 0.4023(3) 0.0674(17) Uani 1 1 d . . .
H11 H 0.1774 0.6039 0.4247 0.081 Uiso 1 1 calc R . .
C12 C 0.2274(3) 0.4548(5) 0.4255(3) 0.0530(14) Uani 1 1 d . . .
H12 H 0.2618 0.4723 0.4640 0.064 Uiso 1 1 calc R . .
C13 C 0.4270(2) 0.0978(4) 0.3951(2) 0.0382(11) Uani 1 1 d . . .
C14 C 0.4711(3) 0.0062(5) 0.3929(3) 0.0462(12) Uani 1 1 d . . .
C15 C 0.4656(3) -0.0936(5) 0.4290(3) 0.0580(15) Uani 1 1 d . . .
H15 H 0.4962 -0.1540 0.4271 0.070 Uiso 1 1 calc R . .
C16 C 0.4135(3) -0.1006(5) 0.4678(3) 0.0547(14) Uani 1 1 d . . .
C17 C 0.3675(3) -0.0125(4) 0.4728(3) 0.0484(13) Uani 1 1 d . . .
H17 H 0.3333 -0.0204 0.5004 0.058 Uiso 1 1 calc R . .
C18 C 0.3729(2) 0.0894(4) 0.4355(2) 0.0347(10) Uani 1 1 d . . .
C19 C 0.4270(3) 0.2040(4) 0.3551(2) 0.0377(11) Uani 1 1 d . . .
C20 C 0.4777(3) 0.2384(5) 0.3151(3) 0.0494(13) Uani 1 1 d . . .
H20 H 0.5170 0.1935 0.3143 0.059 Uiso 1 1 calc R . .
C21 C 0.4686(3) 0.3373(5) 0.2779(3) 0.0583(15) Uani 1 1 d . . .
H21 H 0.5015 0.3593 0.2510 0.070 Uiso 1 1 calc R . .
C22 C 0.4112(3) 0.4049(5) 0.2797(3) 0.0537(14) Uani 1 1 d . . .
H22 H 0.4042 0.4718 0.2536 0.064 Uiso 1 1 calc R . .
C23 C 0.3644(3) 0.3712(4) 0.3211(3) 0.0437(12) Uani 1 1 d . . .
H23 H 0.3263 0.4179 0.3238 0.052 Uiso 1 1 calc R . .
C24 C 0.3621(3) 0.2926(4) 0.5101(3) 0.0367(11) Uani 1 1 d . . .
C25 C 0.4253(3) 0.3542(5) 0.5152(3) 0.0473(13) Uani 1 1 d . . .
H25 H 0.4455 0.3647 0.4756 0.057 Uiso 1 1 calc R . .
C26 C 0.4565(3) 0.3982(5) 0.5784(3) 0.0540(14) Uani 1 1 d . . .
C27 C 0.4290(3) 0.3882(5) 0.6397(3) 0.0519(14) Uani 1 1 d . . .
H27 H 0.4509 0.4208 0.6817 0.062 Uiso 1 1 calc R . .
C28 C 0.3680(3) 0.3278(5) 0.6351(2) 0.0445(12) Uani 1 1 d . . .
C29 C 0.3335(3) 0.2782(4) 0.5729(3) 0.0385(11) Uani 1 1 d . . .
C30 C 0.2701(3) 0.2091(4) 0.5648(3) 0.0394(11) Uani 1 1 d . . .
C31 C 0.2328(3) 0.1806(5) 0.6175(3) 0.0534(14) Uani 1 1 d . . .
H31 H 0.2476 0.2073 0.6630 0.064 Uiso 1 1 calc R . .
C32 C 0.1740(3) 0.1129(5) 0.6025(3) 0.0611(16) Uani 1 1 d . . .
H32 H 0.1482 0.0959 0.6372 0.073 Uiso 1 1 calc R . .
C33 C 0.1543(3) 0.0714(5) 0.5361(3) 0.0556(15) Uani 1 1 d . . .
H33 H 0.1156 0.0238 0.5256 0.067 Uiso 1 1 calc R . .
C34 C 0.1924(3) 0.1004(5) 0.4843(3) 0.0505(13) Uani 1 1 d . . .
H34 H 0.1783 0.0723 0.4391 0.061 Uiso 1 1 calc R . .
F1 F 0.4091(2) -0.1963(3) 0.5043(2) 0.0908(13) Uani 1 1 d . . .
F2 F 0.52338(17) 0.0121(3) 0.35441(18) 0.0697(10) Uani 1 1 d . . .
F3 F 0.5179(2) 0.4533(4) 0.5822(2) 0.0910(13) Uani 1 1 d . . .
F4 F 0.34034(17) 0.3206(3) 0.69453(15) 0.0620(9) Uani 1 1 d . . .
F5 F 0.0242(7) 0.7446(8) 0.3616(7) 0.260(6) Uani 1 1 d . . .
F6 F 0.0585(4) 0.8904(7) 0.4331(3) 0.198(4) Uani 1 1 d . . .
F7 F 0.0906(5) 0.9766(8) 0.3528(4) 0.231(5) Uani 1 1 d . . .
F8 F 0.1275(4) 0.8212(12) 0.3617(5) 0.259(6) Uani 1 1 d . . .
F9 F 0.0463(3) 0.8473(10) 0.2756(3) 0.220(4) Uani 1 1 d . . .
F10 F -0.0222(3) 0.8922(10) 0.3466(4) 0.228(5) Uani 1 1 d . . .
Ir1 Ir 0.305589(9) 0.220785(15) 0.423795(9) 0.03379(8) Uani 1 1 d . . .
N1 N 0.23915(19) 0.1511(3) 0.3342(2) 0.0363(9) Uani 1 1 d . . .
N2 N 0.2288(2) 0.3515(3) 0.3941(2) 0.0415(10) Uani 1 1 d . . .
N3 N 0.3715(2) 0.2732(3) 0.35811(19) 0.0362(9) Uani 1 1 d . . .
N4 N 0.2492(2) 0.1683(4) 0.4982(2) 0.0385(9) Uani 1 1 d . . .
P1 P 0.05318(9) 0.86669(18) 0.35558(10) 0.0742(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B3 C2 1.733(11) . ?
B3 C1 1.741(8) . ?
B3 B8 1.766(12) . ?
B3 B4 1.767(11) . ?
B3 B9 1.782(11) . ?
B3 H1 1.1000 . ?
B9 B12 1.741(13) . ?
B9 B8 1.772(13) . ?
B9 B10 1.789(13) . ?
B9 B4 1.793(10) . ?
B9 H2 1.1000 . ?
B12 B10 1.724(12) . ?
B12 B8 1.765(12) . ?
B12 B7 1.766(11) . ?
B12 B11 1.768(12) . ?
B12 H3 1.1000 . ?
B11 B10 1.732(12) . ?
B11 B5 1.768(10) . ?
B11 B6 1.787(9) . ?
B11 B7 1.794(11) . ?
B11 H4 1.1000 . ?
B10 B5 1.783(9) . ?
B10 B4 1.799(11) . ?
B10 H5 1.1000 . ?
B7 C2 1.699(10) . ?
B7 B6 1.770(10) . ?
B7 B8 1.775(13) . ?
B7 H6 1.1000 . ?
B8 C2 1.713(11) . ?
B8 H7 1.1000 . ?
B4 C1 1.710(8) . ?
B4 B5 1.781(10) . ?
B4 H8 1.1000 . ?
B5 C1 1.705(8) . ?
B5 B6 1.758(9) . ?
B5 H9 1.1000 . ?
B6 C1 1.716(9) . ?
B6 C2 1.721(10) . ?
B6 H10 1.1000 . ?
C1 C3 1.519(7) . ?
C1 C2 1.664(8) . ?
C7 N1 1.314(6) . ?
C7 C3 1.386(7) . ?
C7 H3A 0.9300 . ?
C3 C4 1.382(7) . ?
C4 C5 1.387(8) . ?
C4 H5A 0.9300 . ?
C5 C6 1.387(7) . ?
C5 H6A 0.9300 . ?
C6 N1 1.368(6) . ?
C6 C8 1.478(7) . ?
C8 N2 1.364(6) . ?
C8 C9 1.389(7) . ?
C9 C10 1.358(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.372(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.364(8) . ?
C11 H11 0.9300 . ?
C12 N2 1.359(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(7) . ?
C13 C18 1.422(6) . ?
C13 C19 1.466(7) . ?
C14 F2 1.365(6) . ?
C14 C15 1.377(8) . ?
C15 C16 1.366(8) . ?
C15 H15 0.9300 . ?
C16 F1 1.338(6) . ?
C16 C17 1.381(7) . ?
C17 C18 1.410(7) . ?
C17 H17 0.9300 . ?
C18 Ir1 2.008(4) . ?
C19 N3 1.361(6) . ?
C19 C20 1.415(7) . ?
C20 C21 1.360(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(7) . ?
C22 H22 0.9300 . ?
C23 N3 1.347(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.412(7) . ?
C24 C29 1.433(7) . ?
C24 Ir1 2.012(5) . ?
C25 C26 1.367(7) . ?
C25 H25 0.9300 . ?
C26 F3 1.348(6) . ?
C26 C27 1.389(7) . ?
C27 C28 1.371(7) . ?
C27 H27 0.9300 . ?
C28 F4 1.357(5) . ?
C28 C29 1.395(7) . ?
C29 C30 1.459(7) . ?
C30 N4 1.366(6) . ?
C30 C31 1.393(7) . ?
C31 C32 1.379(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.361(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.390(7) . ?
C33 H33 0.9300 . ?
C34 N4 1.350(6) . ?
C34 H34 0.9300 . ?
F5 P1 1.551(8) . ?
F6 P1 1.511(5) . ?
F7 P1 1.486(6) . ?
F8 P1 1.525(7) . ?
F9 P1 1.547(5) . ?
F10 P1 1.475(5) . ?
Ir1 N3 2.053(4) . ?
Ir1 N4 2.053(4) . ?
Ir1 N1 2.131(4) . ?
Ir1 N2 2.146(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 B3 C1 57.2(4) . . ?
C2 B3 B8 58.6(5) . . ?
C1 B3 B8 104.9(5) . . ?
C2 B3 B4 104.4(5) . . ?
C1 B3 B4 58.3(3) . . ?
B8 B3 B4 108.1(5) . . ?
C2 B3 B9 104.8(6) . . ?
C1 B3 B9 105.3(5) . . ?
B8 B3 B9 59.9(5) . . ?
B4 B3 B9 60.7(4) . . ?
C2 B3 H1 124.7 . . ?
C1 B3 H1 124.4 . . ?
B8 B3 H1 122.1 . . ?
B4 B3 H1 122.1 . . ?
B9 B3 H1 122.5 . . ?
B12 B9 B8 60.3(5) . . ?
B12 B9 B3 107.4(6) . . ?
B8 B9 B3 59.6(5) . . ?
B12 B9 B10 58.4(5) . . ?
B8 B9 B10 106.9(6) . . ?
B3 B9 B10 107.4(5) . . ?
B12 B9 B4 106.5(6) . . ?
B8 B9 B4 106.7(5) . . ?
B3 B9 B4 59.2(4) . . ?
B10 B9 B4 60.3(4) . . ?
B12 B9 H2 122.5 . . ?
B8 B9 H2 122.2 . . ?
B3 B9 H2 122.1 . . ?
B10 B9 H2 122.3 . . ?
B4 B9 H2 122.5 . . ?
B10 B12 B9 62.2(5) . . ?
B10 B12 B8 110.2(6) . . ?
B9 B12 B8 60.7(5) . . ?
B10 B12 B7 108.8(5) . . ?
B9 B12 B7 109.7(6) . . ?
B8 B12 B7 60.4(5) . . ?
B10 B12 B11 59.5(4) . . ?
B9 B12 B11 110.3(5) . . ?
B8 B12 B11 109.9(5) . . ?
B7 B12 B11 61.0(5) . . ?
B10 B12 H3 120.9 . . ?
B9 B12 H3 119.9 . . ?
B8 B12 H3 120.6 . . ?
B7 B12 H3 121.2 . . ?
B11 B12 H3 120.8 . . ?
B10 B11 B5 61.2(4) . . ?
B10 B11 B12 59.0(5) . . ?
B5 B11 B12 107.1(6) . . ?
B10 B11 B6 108.2(5) . . ?
B5 B11 B6 59.3(3) . . ?
B12 B11 B6 106.6(6) . . ?
B10 B11 B7 107.2(6) . . ?
B5 B11 B7 106.6(5) . . ?
B12 B11 B7 59.5(5) . . ?
B6 B11 B7 59.2(4) . . ?
B10 B11 H4 121.4 . . ?
B5 B11 H4 122.0 . . ?
B12 B11 H4 122.8 . . ?
B6 B11 H4 122.3 . . ?
B7 B11 H4 122.7 . . ?
B12 B10 B11 61.5(5) . . ?
B12 B10 B5 108.4(5) . . ?
B11 B10 B5 60.4(4) . . ?
B12 B10 B9 59.4(5) . . ?
B11 B10 B9 109.8(6) . . ?
B5 B10 B9 108.3(5) . . ?
B12 B10 B4 107.0(6) . . ?
B11 B10 B4 108.6(5) . . ?
B5 B10 B4 59.6(4) . . ?
B9 B10 B4 60.0(4) . . ?
B12 B10 H5 121.8 . . ?
B11 B10 H5 120.2 . . ?
B5 B10 H5 121.6 . . ?
B9 B10 H5 121.3 . . ?
B4 B10 H5 122.3 . . ?
C2 B7 B12 104.8(6) . . ?
C2 B7 B6 59.5(4) . . ?
B12 B7 B6 107.4(5) . . ?
C2 B7 B8 59.0(5) . . ?
B12 B7 B8 59.8(5) . . ?
B6 B7 B8 108.6(6) . . ?
C2 B7 B11 105.9(5) . . ?
B12 B7 B11 59.5(5) . . ?
B6 B7 B11 60.2(4) . . ?
B8 B7 B11 108.3(6) . . ?
C2 B7 H6 124.0 . . ?
B12 B7 H6 123.0 . . ?
B6 B7 H6 121.3 . . ?
B8 B7 H6 121.2 . . ?
B11 B7 H6 122.0 . . ?
C2 B8 B3 59.7(4) . . ?
C2 B8 B12 104.2(6) . . ?
B3 B8 B12 107.0(6) . . ?
C2 B8 B9 106.1(5) . . ?
B3 B8 B9 60.5(5) . . ?
B12 B8 B9 59.0(5) . . ?
C2 B8 B7 58.3(5) . . ?
B3 B8 B7 108.1(5) . . ?
B12 B8 B7 59.9(5) . . ?
B9 B8 B7 107.8(6) . . ?
C2 B8 H7 124.1 . . ?
B3 B8 H7 121.2 . . ?
B12 B8 H7 123.4 . . ?
B9 B8 H7 122.0 . . ?
B7 B8 H7 121.7 . . ?
C1 B4 B3 60.1(4) . . ?
C1 B4 B5 58.4(3) . . ?
B3 B4 B5 108.6(5) . . ?
C1 B4 B9 106.1(5) . . ?
B3 B4 B9 60.1(5) . . ?
B5 B4 B9 108.2(6) . . ?
C1 B4 B10 104.6(5) . . ?
B3 B4 B10 107.6(5) . . ?
B5 B4 B10 59.7(4) . . ?
B9 B4 B10 59.7(5) . . ?
C1 B4 H8 124.0 . . ?
B3 B4 H8 121.0 . . ?
B5 B4 H8 121.5 . . ?
B9 B4 H8 121.9 . . ?
B10 B4 H8 123.0 . . ?
C1 B5 B6 59.4(4) . . ?
C1 B5 B11 106.4(5) . . ?
B6 B5 B11 60.9(4) . . ?
C1 B5 B4 58.7(4) . . ?
B6 B5 B4 108.0(5) . . ?
B11 B5 B4 107.8(5) . . ?
C1 B5 B10 105.5(5) . . ?
B6 B5 B10 107.2(5) . . ?
B11 B5 B10 58.4(4) . . ?
B4 B5 B10 60.6(4) . . ?
C1 B5 H9 123.6 . . ?
B6 B5 H9 121.3 . . ?
B11 B5 H9 122.2 . . ?
B4 B5 H9 121.5 . . ?
B10 B5 H9 122.9 . . ?
C1 B6 C2 57.9(4) . . ?
C1 B6 B5 58.8(3) . . ?
C2 B6 B5 105.4(5) . . ?
C1 B6 B7 105.0(5) . . ?
C2 B6 B7 58.2(4) . . ?
B5 B6 B7 108.1(5) . . ?
C1 B6 B11 105.1(5) . . ?
C2 B6 B11 105.3(5) . . ?
B5 B6 B11 59.8(4) . . ?
B7 B6 B11 60.6(4) . . ?
C1 B6 H10 124.2 . . ?
C2 B6 H10 124.1 . . ?
B5 B6 H10 122.0 . . ?
B7 B6 H10 122.1 . . ?
B11 B6 H10 122.6 . . ?
C3 C1 C2 120.5(4) . . ?
C3 C1 B5 119.2(4) . . ?
C2 C1 B5 110.4(4) . . ?
C3 C1 B4 120.2(5) . . ?
C2 C1 B4 110.1(4) . . ?
B5 C1 B4 62.9(4) . . ?
C3 C1 B6 117.5(4) . . ?
C2 C1 B6 61.2(4) . . ?
B5 C1 B6 61.9(4) . . ?
B4 C1 B6 113.4(4) . . ?
C3 C1 B3 118.8(5) . . ?
C2 C1 B3 61.1(4) . . ?
B5 C1 B3 113.4(4) . . ?
B4 C1 B3 61.6(4) . . ?
B6 C1 B3 113.4(5) . . ?
C1 C2 B7 110.6(5) . . ?
C1 C2 B8 110.8(5) . . ?
B7 C2 B8 62.7(5) . . ?
C1 C2 B6 60.9(4) . . ?
B7 C2 B6 62.3(4) . . ?
B8 C2 B6 113.9(5) . . ?
C1 C2 B3 61.6(4) . . ?
B7 C2 B3 113.3(5) . . ?
B8 C2 B3 61.7(5) . . ?
B6 C2 B3 113.5(5) . . ?
N1 C7 C3 124.6(5) . . ?
N1 C7 H3A 117.7 . . ?
C3 C7 H3A 117.7 . . ?
C4 C3 C7 117.0(5) . . ?
C4 C3 C1 124.2(5) . . ?
C7 C3 C1 118.7(4) . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H5A 120.2 . . ?
C5 C4 H5A 120.2 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H6A 120.1 . . ?
C6 C5 H6A 120.1 . . ?
N1 C6 C5 120.1(5) . . ?
N1 C6 C8 115.1(4) . . ?
C5 C6 C8 124.8(5) . . ?
N2 C8 C9 121.5(5) . . ?
N2 C8 C6 115.5(4) . . ?
C9 C8 C6 122.9(5) . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N2 C12 C11 121.8(6) . . ?
N2 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C18 119.2(4) . . ?
C14 C13 C19 125.9(4) . . ?
C18 C13 C19 114.7(4) . . ?
F2 C14 C15 117.0(5) . . ?
F2 C14 C13 120.3(5) . . ?
C15 C14 C13 122.8(5) . . ?
C16 C15 C14 117.5(5) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
F1 C16 C15 117.7(5) . . ?
F1 C16 C17 119.2(5) . . ?
C15 C16 C17 123.1(5) . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 118.0(4) . . ?
C17 C18 Ir1 127.0(4) . . ?
C13 C18 Ir1 114.6(3) . . ?
N3 C19 C20 119.2(5) . . ?
N3 C19 C13 114.2(4) . . ?
C20 C19 C13 126.6(5) . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
N3 C23 C22 122.7(5) . . ?
N3 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C25 C24 C29 117.7(4) . . ?
C25 C24 Ir1 127.6(4) . . ?
C29 C24 Ir1 114.6(4) . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
F3 C26 C25 118.5(5) . . ?
F3 C26 C27 117.8(5) . . ?
C25 C26 C27 123.7(5) . . ?
C28 C27 C26 116.7(5) . . ?
C28 C27 H27 121.7 . . ?
C26 C27 H27 121.7 . . ?
F4 C28 C27 116.5(5) . . ?
F4 C28 C29 120.2(5) . . ?
C27 C28 C29 123.3(5) . . ?
C28 C29 C24 118.8(5) . . ?
C28 C29 C30 126.2(4) . . ?
C24 C29 C30 115.0(4) . . ?
N4 C30 C31 120.0(5) . . ?
N4 C30 C29 113.5(4) . . ?
C31 C30 C29 126.5(5) . . ?
C32 C31 C30 120.3(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.2(5) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 119.7(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
N4 C34 C33 121.5(5) . . ?
N4 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C18 Ir1 C24 88.80(18) . . ?
C18 Ir1 N3 80.42(17) . . ?
C24 Ir1 N3 94.58(18) . . ?
C18 Ir1 N4 96.30(17) . . ?
C24 Ir1 N4 79.85(18) . . ?
N3 Ir1 N4 173.65(16) . . ?
C18 Ir1 N1 94.91(16) . . ?
C24 Ir1 N1 175.78(16) . . ?
N3 Ir1 N1 88.03(15) . . ?
N4 Ir1 N1 97.71(15) . . ?
C18 Ir1 N2 170.70(17) . . ?
C24 Ir1 N2 100.03(17) . . ?
N3 Ir1 N2 95.83(15) . . ?
N4 Ir1 N2 88.21(15) . . ?
N1 Ir1 N2 76.38(15) . . ?
C7 N1 C6 118.7(4) . . ?
C7 N1 Ir1 124.4(3) . . ?
C6 N1 Ir1 116.8(3) . . ?
C12 N2 C8 117.9(4) . . ?
C12 N2 Ir1 125.8(4) . . ?
C8 N2 Ir1 116.2(3) . . ?
C23 N3 C19 119.5(4) . . ?
C23 N3 Ir1 124.7(3) . . ?
C19 N3 Ir1 115.8(3) . . ?
C34 N4 C30 119.3(4) . . ?
C34 N4 Ir1 123.9(3) . . ?
C30 N4 Ir1 116.8(3) . . ?
F10 P1 F7 107.6(7) . . ?
F10 P1 F6 88.3(4) . . ?
F7 P1 F6 85.9(4) . . ?
F10 P1 F8 171.0(7) . . ?
F7 P1 F8 80.9(6) . . ?
F6 P1 F8 95.2(5) . . ?
F10 P1 F9 90.3(3) . . ?
F7 P1 F9 92.7(5) . . ?
F6 P1 F9 177.6(6) . . ?
F8 P1 F9 86.4(4) . . ?
F10 P1 F5 80.2(6) . . ?
F7 P1 F5 172.1(7) . . ?
F6 P1 F5 93.3(6) . . ?
F8 P1 F5 91.3(8) . . ?
F9 P1 F5 88.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 B3 B9 B12 0.8(7) . . . . ?
C1 B3 B9 B12 60.3(7) . . . . ?
B8 B3 B9 B12 -38.3(6) . . . . ?
B4 B3 B9 B12 99.3(6) . . . . ?
C2 B3 B9 B8 39.1(5) . . . . ?
C1 B3 B9 B8 98.6(6) . . . . ?
B4 B3 B9 B8 137.5(6) . . . . ?
C2 B3 B9 B10 -60.7(7) . . . . ?
C1 B3 B9 B10 -1.2(8) . . . . ?
B8 B3 B9 B10 -99.8(7) . . . . ?
B4 B3 B9 B10 37.7(6) . . . . ?
C2 B3 B9 B4 -98.4(5) . . . . ?
C1 B3 B9 B4 -39.0(5) . . . . ?
B8 B3 B9 B4 -137.5(6) . . . . ?
B8 B9 B12 B10 -138.1(5) . . . . ?
B3 B9 B12 B10 -100.1(6) . . . . ?
B4 B9 B12 B10 -37.9(5) . . . . ?
B3 B9 B12 B8 37.9(5) . . . . ?
B10 B9 B12 B8 138.1(5) . . . . ?
B4 B9 B12 B8 100.2(6) . . . . ?
B8 B9 B12 B7 -36.6(5) . . . . ?
B3 B9 B12 B7 1.3(8) . . . . ?
B10 B9 B12 B7 101.4(6) . . . . ?
B4 B9 B12 B7 63.5(8) . . . . ?
B8 B9 B12 B11 -102.0(6) . . . . ?
B3 B9 B12 B11 -64.1(7) . . . . ?
B10 B9 B12 B11 36.0(5) . . . . ?
B4 B9 B12 B11 -1.9(8) . . . . ?
B9 B12 B11 B10 -37.2(6) . . . . ?
B8 B12 B11 B10 -102.3(7) . . . . ?
B7 B12 B11 B10 -139.0(6) . . . . ?
B10 B12 B11 B5 39.4(5) . . . . ?
B9 B12 B11 B5 2.3(7) . . . . ?
B8 B12 B11 B5 -62.9(7) . . . . ?
B7 B12 B11 B5 -99.6(5) . . . . ?
B10 B12 B11 B6 101.6(6) . . . . ?
B9 B12 B11 B6 64.5(7) . . . . ?
B8 B12 B11 B6 -0.6(8) . . . . ?
B7 B12 B11 B6 -37.3(5) . . . . ?
B10 B12 B11 B7 139.0(6) . . . . ?
B9 B12 B11 B7 101.8(6) . . . . ?
B8 B12 B11 B7 36.7(6) . . . . ?
B9 B12 B10 B11 140.2(5) . . . . ?
B8 B12 B10 B11 101.8(6) . . . . ?
B7 B12 B10 B11 37.3(6) . . . . ?
B9 B12 B10 B5 100.8(6) . . . . ?
B8 B12 B10 B5 62.4(8) . . . . ?
B7 B12 B10 B5 -2.0(8) . . . . ?
B11 B12 B10 B5 -39.4(5) . . . . ?
B8 B12 B10 B9 -38.4(6) . . . . ?
B7 B12 B10 B9 -102.8(6) . . . . ?
B11 B12 B10 B9 -140.2(5) . . . . ?
B9 B12 B10 B4 37.9(5) . . . . ?
B8 B12 B10 B4 -0.5(8) . . . . ?
B7 B12 B10 B4 -65.0(7) . . . . ?
B11 B12 B10 B4 -102.3(5) . . . . ?
B5 B11 B10 B12 -136.2(6) . . . . ?
B6 B11 B10 B12 -98.8(6) . . . . ?
B7 B11 B10 B12 -36.3(5) . . . . ?
B12 B11 B10 B5 136.2(6) . . . . ?
B6 B11 B10 B5 37.4(5) . . . . ?
B7 B11 B10 B5 99.9(5) . . . . ?
B5 B11 B10 B9 -100.3(6) . . . . ?
B12 B11 B10 B9 35.9(5) . . . . ?
B6 B11 B10 B9 -62.9(7) . . . . ?
B7 B11 B10 B9 -0.4(7) . . . . ?
B5 B11 B10 B4 -36.4(5) . . . . ?
B12 B11 B10 B4 99.7(6) . . . . ?
B6 B11 B10 B4 1.0(7) . . . . ?
B7 B11 B10 B4 63.5(6) . . . . ?
B8 B9 B10 B12 37.4(5) . . . . ?
B3 B9 B10 B12 100.0(7) . . . . ?
B4 B9 B10 B12 137.3(6) . . . . ?
B12 B9 B10 B11 -36.8(5) . . . . ?
B8 B9 B10 B11 0.6(7) . . . . ?
B3 B9 B10 B11 63.3(7) . . . . ?
B4 B9 B10 B11 100.6(6) . . . . ?
B12 B9 B10 B5 -101.0(6) . . . . ?
B8 B9 B10 B5 -63.7(7) . . . . ?
B3 B9 B10 B5 -1.0(8) . . . . ?
B4 B9 B10 B5 36.3(5) . . . . ?
B12 B9 B10 B4 -137.3(6) . . . . ?
B8 B9 B10 B4 -99.9(6) . . . . ?
B3 B9 B10 B4 -37.3(5) . . . . ?
B10 B12 B7 C2 63.4(7) . . . . ?
B9 B12 B7 C2 -2.9(8) . . . . ?
B8 B12 B7 C2 -39.7(5) . . . . ?
B11 B12 B7 C2 100.0(6) . . . . ?
B10 B12 B7 B6 1.3(8) . . . . ?
B9 B12 B7 B6 -65.0(8) . . . . ?
B8 B12 B7 B6 -101.8(6) . . . . ?
B11 B12 B7 B6 37.9(5) . . . . ?
B10 B12 B7 B8 103.1(7) . . . . ?
B9 B12 B7 B8 36.8(6) . . . . ?
B11 B12 B7 B8 139.7(6) . . . . ?
B10 B12 B7 B11 -36.7(6) . . . . ?
B9 B12 B7 B11 -102.9(6) . . . . ?
B8 B12 B7 B11 -139.7(6) . . . . ?
B10 B11 B7 C2 -62.0(7) . . . . ?
B5 B11 B7 C2 2.4(7) . . . . ?
B12 B11 B7 C2 -98.0(6) . . . . ?
B6 B11 B7 C2 39.4(5) . . . . ?
B10 B11 B7 B12 36.1(5) . . . . ?
B5 B11 B7 B12 100.4(6) . . . . ?
B6 B11 B7 B12 137.5(6) . . . . ?
B10 B11 B7 B6 -101.4(6) . . . . ?
B5 B11 B7 B6 -37.1(5) . . . . ?
B12 B11 B7 B6 -137.5(6) . . . . ?
B10 B11 B7 B8 0.1(7) . . . . ?
B5 B11 B7 B8 64.4(6) . . . . ?
B12 B11 B7 B8 -36.0(5) . . . . ?
B6 B11 B7 B8 101.4(6) . . . . ?
C1 B3 B8 C2 35.1(4) . . . . ?
B4 B3 B8 C2 96.1(5) . . . . ?
B9 B3 B8 C2 134.4(6) . . . . ?
C2 B3 B8 B12 -96.8(6) . . . . ?
C1 B3 B8 B12 -61.7(7) . . . . ?
B4 B3 B8 B12 -0.7(7) . . . . ?
B9 B3 B8 B12 37.6(6) . . . . ?
C2 B3 B8 B9 -134.4(6) . . . . ?
C1 B3 B8 B9 -99.3(6) . . . . ?
B4 B3 B8 B9 -38.3(5) . . . . ?
C2 B3 B8 B7 -33.7(5) . . . . ?
C1 B3 B8 B7 1.4(7) . . . . ?
B4 B3 B8 B7 62.4(7) . . . . ?
B9 B3 B8 B7 100.7(6) . . . . ?
B10 B12 B8 C2 -61.5(8) . . . . ?
B9 B12 B8 C2 -100.5(6) . . . . ?
B7 B12 B8 C2 39.2(5) . . . . ?
B11 B12 B8 C2 2.3(8) . . . . ?
B10 B12 B8 B3 0.8(8) . . . . ?
B9 B12 B8 B3 -38.3(6) . . . . ?
B7 B12 B8 B3 101.4(6) . . . . ?
B11 B12 B8 B3 64.5(8) . . . . ?
B10 B12 B8 B9 39.0(6) . . . . ?
B7 B12 B8 B9 139.7(6) . . . . ?
B11 B12 B8 B9 102.8(6) . . . . ?
B10 B12 B8 B7 -100.7(6) . . . . ?
B9 B12 B8 B7 -139.7(6) . . . . ?
B11 B12 B8 B7 -37.0(5) . . . . ?
B12 B9 B8 C2 97.2(6) . . . . ?
B3 B9 B8 C2 -40.0(5) . . . . ?
B10 B9 B8 C2 60.6(7) . . . . ?
B4 B9 B8 C2 -2.7(8) . . . . ?
B12 B9 B8 B3 137.1(6) . . . . ?
B10 B9 B8 B3 100.6(6) . . . . ?
B4 B9 B8 B3 37.3(5) . . . . ?
B3 B9 B8 B12 -137.1(6) . . . . ?
B10 B9 B8 B12 -36.5(5) . . . . ?
B4 B9 B8 B12 -99.8(7) . . . . ?
B12 B9 B8 B7 36.0(5) . . . . ?
B3 B9 B8 B7 -101.1(6) . . . . ?
B10 B9 B8 B7 -0.6(7) . . . . ?
B4 B9 B8 B7 -63.9(7) . . . . ?
B12 B7 B8 C2 -133.9(6) . . . . ?
B6 B7 B8 C2 -34.2(5) . . . . ?
B11 B7 B8 C2 -98.0(5) . . . . ?
C2 B7 B8 B3 34.3(5) . . . . ?
B12 B7 B8 B3 -99.6(6) . . . . ?
B6 B7 B8 B3 0.2(7) . . . . ?
B11 B7 B8 B3 -63.6(7) . . . . ?
C2 B7 B8 B12 133.9(6) . . . . ?
B6 B7 B8 B12 99.7(6) . . . . ?
B11 B7 B8 B12 35.9(5) . . . . ?
C2 B7 B8 B9 98.3(6) . . . . ?
B12 B7 B8 B9 -35.6(5) . . . . ?
B6 B7 B8 B9 64.1(6) . . . . ?
B11 B7 B8 B9 0.3(7) . . . . ?
C2 B3 B4 C1 -35.4(4) . . . . ?
B8 B3 B4 C1 -96.6(6) . . . . ?
B9 B3 B4 C1 -134.5(6) . . . . ?
C2 B3 B4 B5 -1.6(6) . . . . ?
C1 B3 B4 B5 33.8(4) . . . . ?
B8 B3 B4 B5 -62.8(6) . . . . ?
B9 B3 B4 B5 -100.7(6) . . . . ?
C2 B3 B4 B9 99.1(6) . . . . ?
C1 B3 B4 B9 134.5(6) . . . . ?
B8 B3 B4 B9 37.9(6) . . . . ?
C2 B3 B4 B10 61.6(6) . . . . ?
C1 B3 B4 B10 97.0(5) . . . . ?
B8 B3 B4 B10 0.4(7) . . . . ?
B9 B3 B4 B10 -37.6(5) . . . . ?
B12 B9 B4 C1 -60.7(7) . . . . ?
B8 B9 B4 C1 2.6(8) . . . . ?
B3 B9 B4 C1 40.0(5) . . . . ?
B10 B9 B4 C1 -97.7(6) . . . . ?
B12 B9 B4 B3 -100.7(7) . . . . ?
B8 B9 B4 B3 -37.4(6) . . . . ?
B10 B9 B4 B3 -137.7(6) . . . . ?
B12 B9 B4 B5 0.8(8) . . . . ?
B8 B9 B4 B5 64.0(7) . . . . ?
B3 B9 B4 B5 101.4(6) . . . . ?
B10 B9 B4 B5 -36.3(5) . . . . ?
B12 B9 B4 B10 37.1(5) . . . . ?
B8 B9 B4 B10 100.3(7) . . . . ?
B3 B9 B4 B10 137.7(6) . . . . ?
B12 B10 B4 C1 62.8(6) . . . . ?
B11 B10 B4 C1 -2.2(7) . . . . ?
B5 B10 B4 C1 -38.9(4) . . . . ?
B9 B10 B4 C1 100.4(6) . . . . ?
B12 B10 B4 B3 0.1(7) . . . . ?
B11 B10 B4 B3 -64.9(6) . . . . ?
B5 B10 B4 B3 -101.7(5) . . . . ?
B9 B10 B4 B3 37.7(5) . . . . ?
B12 B10 B4 B5 101.8(6) . . . . ?
B11 B10 B4 B5 36.8(5) . . . . ?
B9 B10 B4 B5 139.4(6) . . . . ?
B12 B10 B4 B9 -37.6(6) . . . . ?
B11 B10 B4 B9 -102.6(6) . . . . ?
B5 B10 B4 B9 -139.4(6) . . . . ?
B10 B11 B5 C1 98.3(5) . . . . ?
B12 B11 B5 C1 60.0(6) . . . . ?
B6 B11 B5 C1 -39.5(5) . . . . ?
B7 B11 B5 C1 -2.5(7) . . . . ?
B10 B11 B5 B6 137.8(6) . . . . ?
B12 B11 B5 B6 99.5(6) . . . . ?
B7 B11 B5 B6 37.0(5) . . . . ?
B10 B11 B5 B4 36.7(5) . . . . ?
B12 B11 B5 B4 -1.7(6) . . . . ?
B6 B11 B5 B4 -101.2(5) . . . . ?
B7 B11 B5 B4 -64.1(6) . . . . ?
B12 B11 B5 B10 -38.4(5) . . . . ?
B6 B11 B5 B10 -137.8(6) . . . . ?
B7 B11 B5 B10 -100.8(6) . . . . ?
B3 B4 B5 C1 -34.5(4) . . . . ?
B9 B4 B5 C1 -98.1(6) . . . . ?
B10 B4 B5 C1 -134.4(5) . . . . ?
C1 B4 B5 B6 34.4(4) . . . . ?
B3 B4 B5 B6 -0.1(6) . . . . ?
B9 B4 B5 B6 -63.7(6) . . . . ?
B10 B4 B5 B6 -100.0(5) . . . . ?
C1 B4 B5 B11 98.7(5) . . . . ?
B3 B4 B5 B11 64.3(6) . . . . ?
B9 B4 B5 B11 0.6(7) . . . . ?
B10 B4 B5 B11 -35.7(5) . . . . ?
C1 B4 B5 B10 134.4(5) . . . . ?
B3 B4 B5 B10 100.0(6) . . . . ?
B9 B4 B5 B10 36.3(5) . . . . ?
B12 B10 B5 C1 -60.1(7) . . . . ?
B11 B10 B5 C1 -100.0(5) . . . . ?
B9 B10 B5 C1 2.8(7) . . . . ?
B4 B10 B5 C1 39.3(4) . . . . ?
B12 B10 B5 B6 2.0(7) . . . . ?
B11 B10 B5 B6 -37.9(5) . . . . ?
B9 B10 B5 B6 65.0(7) . . . . ?
B4 B10 B5 B6 101.4(5) . . . . ?
B12 B10 B5 B11 39.9(6) . . . . ?
B9 B10 B5 B11 102.8(6) . . . . ?
B4 B10 B5 B11 139.3(5) . . . . ?
B12 B10 B5 B4 -99.4(6) . . . . ?
B11 B10 B5 B4 -139.3(5) . . . . ?
B9 B10 B5 B4 -36.4(6) . . . . ?
B11 B5 B6 C1 -134.8(5) . . . . ?
B4 B5 B6 C1 -34.1(4) . . . . ?
B10 B5 B6 C1 -98.1(5) . . . . ?
C1 B5 B6 C2 35.9(4) . . . . ?
B11 B5 B6 C2 -99.0(5) . . . . ?
B4 B5 B6 C2 1.7(6) . . . . ?
B10 B5 B6 C2 -62.2(6) . . . . ?
C1 B5 B6 B7 96.9(6) . . . . ?
B11 B5 B6 B7 -38.0(5) . . . . ?
B4 B5 B6 B7 62.7(6) . . . . ?
B10 B5 B6 B7 -1.2(7) . . . . ?
C1 B5 B6 B11 134.8(5) . . . . ?
B4 B5 B6 B11 100.7(5) . . . . ?
B10 B5 B6 B11 36.8(5) . . . . ?
C2 B7 B6 C1 -35.7(4) . . . . ?
B12 B7 B6 C1 61.5(6) . . . . ?
B8 B7 B6 C1 -1.7(6) . . . . ?
B11 B7 B6 C1 99.1(5) . . . . ?
B12 B7 B6 C2 97.2(6) . . . . ?
B8 B7 B6 C2 34.0(5) . . . . ?
B11 B7 B6 C2 134.8(6) . . . . ?
C2 B7 B6 B5 -97.2(5) . . . . ?
B12 B7 B6 B5 0.0(7) . . . . ?
B8 B7 B6 B5 -63.2(6) . . . . ?
B11 B7 B6 B5 37.6(5) . . . . ?
C2 B7 B6 B11 -134.8(6) . . . . ?
B12 B7 B6 B11 -37.7(6) . . . . ?
B8 B7 B6 B11 -100.9(6) . . . . ?
B10 B11 B6 C1 0.6(7) . . . . ?
B5 B11 B6 C1 38.9(4) . . . . ?
B12 B11 B6 C1 -61.5(6) . . . . ?
B7 B11 B6 C1 -98.9(6) . . . . ?
B10 B11 B6 C2 60.9(6) . . . . ?
B5 B11 B6 C2 99.1(5) . . . . ?
B12 B11 B6 C2 -1.3(7) . . . . ?
B7 B11 B6 C2 -38.7(5) . . . . ?
B10 B11 B6 B5 -38.3(5) . . . . ?
B12 B11 B6 B5 -100.4(6) . . . . ?
B7 B11 B6 B5 -137.8(6) . . . . ?
B10 B11 B6 B7 99.5(6) . . . . ?
B5 B11 B6 B7 137.8(6) . . . . ?
B12 B11 B6 B7 37.4(5) . . . . ?
B6 B5 C1 C3 107.5(5) . . . . ?
B11 B5 C1 C3 147.7(5) . . . . ?
B4 B5 C1 C3 -111.2(5) . . . . ?
B10 B5 C1 C3 -151.4(5) . . . . ?
B6 B5 C1 C2 -38.5(5) . . . . ?
B11 B5 C1 C2 1.7(6) . . . . ?
B4 B5 C1 C2 102.8(5) . . . . ?
B10 B5 C1 C2 62.6(6) . . . . ?
B6 B5 C1 B4 -141.4(5) . . . . ?
B11 B5 C1 B4 -101.1(5) . . . . ?
B10 B5 C1 B4 -40.2(5) . . . . ?
B11 B5 C1 B6 40.2(5) . . . . ?
B4 B5 C1 B6 141.4(5) . . . . ?
B10 B5 C1 B6 101.2(5) . . . . ?
B6 B5 C1 B3 -105.0(5) . . . . ?
B11 B5 C1 B3 -64.8(6) . . . . ?
B4 B5 C1 B3 36.4(5) . . . . ?
B10 B5 C1 B3 -3.8(7) . . . . ?
B3 B4 C1 C3 -108.6(6) . . . . ?
B5 B4 C1 C3 109.7(5) . . . . ?
B9 B4 C1 C3 -148.6(5) . . . . ?
B10 B4 C1 C3 149.2(5) . . . . ?
B3 B4 C1 C2 38.5(5) . . . . ?
B5 B4 C1 C2 -103.3(5) . . . . ?
B9 B4 C1 C2 -1.5(7) . . . . ?
B10 B4 C1 C2 -63.7(6) . . . . ?
B3 B4 C1 B5 141.8(5) . . . . ?
B9 B4 C1 B5 101.7(6) . . . . ?
B10 B4 C1 B5 39.6(5) . . . . ?
B3 B4 C1 B6 104.9(5) . . . . ?
B5 B4 C1 B6 -36.9(5) . . . . ?
B9 B4 C1 B6 64.9(7) . . . . ?
B10 B4 C1 B6 2.7(6) . . . . ?
B5 B4 C1 B3 -141.8(5) . . . . ?
B9 B4 C1 B3 -40.0(5) . . . . ?
B10 B4 C1 B3 -102.2(6) . . . . ?
C2 B6 C1 C3 111.6(5) . . . . ?
B5 B6 C1 C3 -110.2(5) . . . . ?
B7 B6 C1 C3 147.4(4) . . . . ?
B11 B6 C1 C3 -149.7(5) . . . . ?
B5 B6 C1 C2 138.2(5) . . . . ?
B7 B6 C1 C2 35.8(4) . . . . ?
B11 B6 C1 C2 98.8(5) . . . . ?
C2 B6 C1 B5 -138.2(5) . . . . ?
B7 B6 C1 B5 -102.4(5) . . . . ?
B11 B6 C1 B5 -39.4(4) . . . . ?
C2 B6 C1 B4 -100.9(5) . . . . ?
B5 B6 C1 B4 37.3(5) . . . . ?
B7 B6 C1 B4 -65.1(6) . . . . ?
B11 B6 C1 B4 -2.1(6) . . . . ?
C2 B6 C1 B3 -33.1(5) . . . . ?
B5 B6 C1 B3 105.1(5) . . . . ?
B7 B6 C1 B3 2.7(6) . . . . ?
B11 B6 C1 B3 65.7(6) . . . . ?
C2 B3 C1 C3 -111.0(5) . . . . ?
B8 B3 C1 C3 -146.8(5) . . . . ?
B4 B3 C1 C3 110.8(5) . . . . ?
B9 B3 C1 C3 150.9(5) . . . . ?
B8 B3 C1 C2 -35.7(5) . . . . ?
B4 B3 C1 C2 -138.1(5) . . . . ?
B9 B3 C1 C2 -98.0(6) . . . . ?
C2 B3 C1 B5 101.2(5) . . . . ?
B8 B3 C1 B5 65.5(6) . . . . ?
B4 B3 C1 B5 -36.9(5) . . . . ?
B9 B3 C1 B5 3.2(7) . . . . ?
C2 B3 C1 B4 138.1(5) . . . . ?
B8 B3 C1 B4 102.4(6) . . . . ?
B9 B3 C1 B4 40.1(5) . . . . ?
C2 B3 C1 B6 33.1(5) . . . . ?
B8 B3 C1 B6 -2.6(6) . . . . ?
B4 B3 C1 B6 -105.0(5) . . . . ?
B9 B3 C1 B6 -64.9(7) . . . . ?
C3 C1 C2 B7 -145.6(5) . . . . ?
B5 C1 C2 B7 -0.2(7) . . . . ?
B4 C1 C2 B7 67.4(7) . . . . ?
B6 C1 C2 B7 -39.0(5) . . . . ?
B3 C1 C2 B7 106.1(6) . . . . ?
C3 C1 C2 B8 146.8(5) . . . . ?
B5 C1 C2 B8 -67.7(7) . . . . ?
B4 C1 C2 B8 -0.2(7) . . . . ?
B6 C1 C2 B8 -106.6(6) . . . . ?
B3 C1 C2 B8 38.5(5) . . . . ?
C3 C1 C2 B6 -106.7(5) . . . . ?
B5 C1 C2 B6 38.8(4) . . . . ?
B4 C1 C2 B6 106.4(5) . . . . ?
B3 C1 C2 B6 145.1(5) . . . . ?
C3 C1 C2 B3 108.3(6) . . . . ?
B5 C1 C2 B3 -106.2(5) . . . . ?
B4 C1 C2 B3 -38.7(5) . . . . ?
B6 C1 C2 B3 -145.1(5) . . . . ?
B12 B7 C2 C1 -63.4(7) . . . . ?
B6 B7 C2 C1 38.4(5) . . . . ?
B8 B7 C2 C1 -103.5(6) . . . . ?
B11 B7 C2 C1 -1.4(8) . . . . ?
B12 B7 C2 B8 40.1(5) . . . . ?
B6 B7 C2 B8 141.8(5) . . . . ?
B11 B7 C2 B8 102.1(6) . . . . ?
B12 B7 C2 B6 -101.7(5) . . . . ?
B8 B7 C2 B6 -141.8(5) . . . . ?
B11 B7 C2 B6 -39.8(5) . . . . ?
B12 B7 C2 B3 3.6(7) . . . . ?
B6 B7 C2 B3 105.3(5) . . . . ?
B8 B7 C2 B3 -36.5(5) . . . . ?
B11 B7 C2 B3 65.6(7) . . . . ?
B3 B8 C2 C1 -38.5(5) . . . . ?
B12 B8 C2 C1 63.1(7) . . . . ?
B9 B8 C2 C1 1.8(8) . . . . ?
B7 B8 C2 C1 103.1(6) . . . . ?
B3 B8 C2 B7 -141.6(5) . . . . ?
B12 B8 C2 B7 -40.0(5) . . . . ?
B9 B8 C2 B7 -101.3(6) . . . . ?
B3 B8 C2 B6 -104.9(6) . . . . ?
B12 B8 C2 B6 -3.2(8) . . . . ?
B9 B8 C2 B6 -64.5(8) . . . . ?
B7 B8 C2 B6 36.8(5) . . . . ?
B12 B8 C2 B3 101.6(6) . . . . ?
B9 B8 C2 B3 40.3(6) . . . . ?
B7 B8 C2 B3 141.6(5) . . . . ?
B5 B6 C2 C1 -36.2(4) . . . . ?
B7 B6 C2 C1 -138.3(5) . . . . ?
B11 B6 C2 C1 -98.5(5) . . . . ?
C1 B6 C2 B7 138.3(5) . . . . ?
B5 B6 C2 B7 102.1(5) . . . . ?
B11 B6 C2 B7 39.8(5) . . . . ?
C1 B6 C2 B8 101.4(6) . . . . ?
B5 B6 C2 B8 65.1(6) . . . . ?
B7 B6 C2 B8 -36.9(6) . . . . ?
B11 B6 C2 B8 2.9(7) . . . . ?
C1 B6 C2 B3 33.3(4) . . . . ?
B5 B6 C2 B3 -2.9(6) . . . . ?
B7 B6 C2 B3 -105.0(6) . . . . ?
B11 B6 C2 B3 -65.2(6) . . . . ?
B8 B3 C2 C1 138.6(5) . . . . ?
B4 B3 C2 C1 35.9(4) . . . . ?
B9 B3 C2 C1 98.8(5) . . . . ?
C1 B3 C2 B7 -101.7(5) . . . . ?
B8 B3 C2 B7 36.9(5) . . . . ?
B4 B3 C2 B7 -65.8(6) . . . . ?
B9 B3 C2 B7 -2.8(7) . . . . ?
C1 B3 C2 B8 -138.6(5) . . . . ?
B4 B3 C2 B8 -102.7(5) . . . . ?
B9 B3 C2 B8 -39.7(5) . . . . ?
C1 B3 C2 B6 -33.0(4) . . . . ?
B8 B3 C2 B6 105.5(5) . . . . ?
B4 B3 C2 B6 2.9(6) . . . . ?
B9 B3 C2 B6 65.8(6) . . . . ?
N1 C7 C3 C4 -2.9(7) . . . . ?
N1 C7 C3 C1 173.9(4) . . . . ?
C2 C1 C3 C4 -76.7(7) . . . . ?
B5 C1 C3 C4 140.7(5) . . . . ?
B4 C1 C3 C4 67.0(7) . . . . ?
B6 C1 C3 C4 -147.8(5) . . . . ?
B3 C1 C3 C4 -5.1(8) . . . . ?
C2 C1 C3 C7 106.7(6) . . . . ?
B5 C1 C3 C7 -35.8(7) . . . . ?
B4 C1 C3 C7 -109.6(6) . . . . ?
B6 C1 C3 C7 35.6(6) . . . . ?
B3 C1 C3 C7 178.3(5) . . . . ?
C7 C3 C4 C5 1.9(8) . . . . ?
C1 C3 C4 C5 -174.7(5) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C4 C5 C6 N1 -3.3(8) . . . . ?
C4 C5 C6 C8 175.0(5) . . . . ?
N1 C6 C8 N2 -0.2(6) . . . . ?
C5 C6 C8 N2 -178.6(5) . . . . ?
N1 C6 C8 C9 177.5(5) . . . . ?
C5 C6 C8 C9 -0.9(9) . . . . ?
N2 C8 C9 C10 0.1(9) . . . . ?
C6 C8 C9 C10 -177.5(6) . . . . ?
C8 C9 C10 C11 -0.3(10) . . . . ?
C9 C10 C11 C12 0.2(10) . . . . ?
C10 C11 C12 N2 0.1(10) . . . . ?
C18 C13 C14 F2 179.9(4) . . . . ?
C19 C13 C14 F2 4.4(8) . . . . ?
C18 C13 C14 C15 -0.7(8) . . . . ?
C19 C13 C14 C15 -176.2(5) . . . . ?
F2 C14 C15 C16 180.0(5) . . . . ?
C13 C14 C15 C16 0.5(9) . . . . ?
C14 C15 C16 F1 -178.3(5) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
F1 C16 C17 C18 178.7(5) . . . . ?
C15 C16 C17 C18 1.1(9) . . . . ?
C16 C17 C18 C13 -1.2(7) . . . . ?
C16 C17 C18 Ir1 171.4(4) . . . . ?
C14 C13 C18 C17 1.0(7) . . . . ?
C19 C13 C18 C17 177.0(4) . . . . ?
C14 C13 C18 Ir1 -172.5(4) . . . . ?
C19 C13 C18 Ir1 3.5(5) . . . . ?
C14 C13 C19 N3 170.2(5) . . . . ?
C18 C13 C19 N3 -5.5(6) . . . . ?
C14 C13 C19 C20 -9.5(8) . . . . ?
C18 C13 C19 C20 174.8(5) . . . . ?
N3 C19 C20 C21 -2.9(8) . . . . ?
C13 C19 C20 C21 176.8(5) . . . . ?
C19 C20 C21 C22 1.0(9) . . . . ?
C20 C21 C22 C23 1.4(9) . . . . ?
C21 C22 C23 N3 -2.1(8) . . . . ?
C29 C24 C25 C26 -0.5(7) . . . . ?
Ir1 C24 C25 C26 179.4(4) . . . . ?
C24 C25 C26 F3 177.8(5) . . . . ?
C24 C25 C26 C27 -1.3(9) . . . . ?
F3 C26 C27 C28 -177.4(5) . . . . ?
C25 C26 C27 C28 1.7(9) . . . . ?
C26 C27 C28 F4 -178.4(5) . . . . ?
C26 C27 C28 C29 -0.4(8) . . . . ?
F4 C28 C29 C24 176.6(4) . . . . ?
C27 C28 C29 C24 -1.3(8) . . . . ?
F4 C28 C29 C30 -4.7(8) . . . . ?
C27 C28 C29 C30 177.4(5) . . . . ?
C25 C24 C29 C28 1.7(7) . . . . ?
Ir1 C24 C29 C28 -178.2(4) . . . . ?
C25 C24 C29 C30 -177.1(4) . . . . ?
Ir1 C24 C29 C30 3.0(5) . . . . ?
C28 C29 C30 N4 -177.9(5) . . . . ?
C24 C29 C30 N4 0.8(6) . . . . ?
C28 C29 C30 C31 0.1(8) . . . . ?
C24 C29 C30 C31 178.8(5) . . . . ?
N4 C30 C31 C32 -1.1(8) . . . . ?
C29 C30 C31 C32 -179.1(5) . . . . ?
C30 C31 C32 C33 2.1(9) . . . . ?
C31 C32 C33 C34 -1.9(9) . . . . ?
C32 C33 C34 N4 0.7(9) . . . . ?
C17 C18 Ir1 C24 91.6(5) . . . . ?
C13 C18 Ir1 C24 -95.6(4) . . . . ?
C17 C18 Ir1 N3 -173.5(5) . . . . ?
C13 C18 Ir1 N3 -0.7(3) . . . . ?
C17 C18 Ir1 N4 12.0(5) . . . . ?
C13 C18 Ir1 N4 -175.2(3) . . . . ?
C17 C18 Ir1 N1 -86.4(4) . . . . ?
C13 C18 Ir1 N1 86.4(4) . . . . ?
C17 C18 Ir1 N2 -106.6(10) . . . . ?
C13 C18 Ir1 N2 66.2(11) . . . . ?
C25 C24 Ir1 C18 79.6(4) . . . . ?
C29 C24 Ir1 C18 -100.6(4) . . . . ?
C25 C24 Ir1 N3 -0.7(4) . . . . ?
C29 C24 Ir1 N3 179.1(3) . . . . ?
C25 C24 Ir1 N4 176.2(5) . . . . ?
C29 C24 Ir1 N4 -4.0(3) . . . . ?
C25 C24 Ir1 N1 -129(2) . . . . ?
C29 C24 Ir1 N1 51(2) . . . . ?
C25 C24 Ir1 N2 -97.5(4) . . . . ?
C29 C24 Ir1 N2 82.4(4) . . . . ?
C3 C7 N1 C6 0.7(7) . . . . ?
C3 C7 N1 Ir1 -176.7(4) . . . . ?
C5 C6 N1 C7 2.5(7) . . . . ?
C8 C6 N1 C7 -176.0(4) . . . . ?
C5 C6 N1 Ir1 -179.9(4) . . . . ?
C8 C6 N1 Ir1 1.6(5) . . . . ?
C18 Ir1 N1 C7 -1.0(4) . . . . ?
C24 Ir1 N1 C7 -152(2) . . . . ?
N3 Ir1 N1 C7 79.3(4) . . . . ?
N4 Ir1 N1 C7 -98.0(4) . . . . ?
N2 Ir1 N1 C7 175.7(4) . . . . ?
C18 Ir1 N1 C6 -178.4(3) . . . . ?
C24 Ir1 N1 C6 30(2) . . . . ?
N3 Ir1 N1 C6 -98.2(3) . . . . ?
N4 Ir1 N1 C6 84.5(3) . . . . ?
N2 Ir1 N1 C6 -1.7(3) . . . . ?
C11 C12 N2 C8 -0.3(8) . . . . ?
C11 C12 N2 Ir1 178.8(4) . . . . ?
C9 C8 N2 C12 0.2(7) . . . . ?
C6 C8 N2 C12 177.9(4) . . . . ?
C9 C8 N2 Ir1 -179.0(4) . . . . ?
C6 C8 N2 Ir1 -1.3(6) . . . . ?
C18 Ir1 N2 C12 -156.7(9) . . . . ?
C24 Ir1 N2 C12 4.7(4) . . . . ?
N3 Ir1 N2 C12 -91.0(4) . . . . ?
N4 Ir1 N2 C12 84.1(4) . . . . ?
N1 Ir1 N2 C12 -177.5(4) . . . . ?
C18 Ir1 N2 C8 22.4(12) . . . . ?
C24 Ir1 N2 C8 -176.2(3) . . . . ?
N3 Ir1 N2 C8 88.1(4) . . . . ?
N4 Ir1 N2 C8 -96.8(4) . . . . ?
N1 Ir1 N2 C8 1.6(3) . . . . ?
C22 C23 N3 C19 0.2(7) . . . . ?
C22 C23 N3 Ir1 177.6(4) . . . . ?
C20 C19 N3 C23 2.3(7) . . . . ?
C13 C19 N3 C23 -177.4(4) . . . . ?
C20 C19 N3 Ir1 -175.3(4) . . . . ?
C13 C19 N3 Ir1 4.9(5) . . . . ?
C18 Ir1 N3 C23 -179.9(4) . . . . ?
C24 Ir1 N3 C23 -91.9(4) . . . . ?
N4 Ir1 N3 C23 -120.6(13) . . . . ?
N1 Ir1 N3 C23 84.8(4) . . . . ?
N2 Ir1 N3 C23 8.7(4) . . . . ?
C18 Ir1 N3 C19 -2.4(3) . . . . ?
C24 Ir1 N3 C19 85.6(3) . . . . ?
N4 Ir1 N3 C19 56.9(14) . . . . ?
N1 Ir1 N3 C19 -97.7(3) . . . . ?
N2 Ir1 N3 C19 -173.8(3) . . . . ?
C33 C34 N4 C30 0.3(8) . . . . ?
C33 C34 N4 Ir1 -177.2(4) . . . . ?
C31 C30 N4 C34 -0.1(7) . . . . ?
C29 C30 N4 C34 178.1(4) . . . . ?
C31 C30 N4 Ir1 177.6(4) . . . . ?
C29 C30 N4 Ir1 -4.2(5) . . . . ?
C18 Ir1 N4 C34 -90.2(4) . . . . ?
C24 Ir1 N4 C34 -177.8(4) . . . . ?
N3 Ir1 N4 C34 -148.7(12) . . . . ?
N1 Ir1 N4 C34 5.7(4) . . . . ?
N2 Ir1 N4 C34 81.7(4) . . . . ?
C18 Ir1 N4 C30 92.3(4) . . . . ?
C24 Ir1 N4 C30 4.6(3) . . . . ?
N3 Ir1 N4 C30 33.7(15) . . . . ?
N1 Ir1 N4 C30 -171.9(3) . . . . ?
N2 Ir1 N4 C30 -95.9(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 272 98 ' '
2 0.660 0.127 0.067 34 1 ' '
3 1.000 0.500 0.500 272 98 ' '
4 0.660 0.372 0.567 34 1 ' '
5 0.340 0.627 0.432 34 1 ' '
6 0.340 0.872 0.933 34 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.093
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 1496516'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H32 B10 F4 Ir N4, F6 P, C H2 Cl2'
_chemical_formula_sum            'C36 H34 B10 Cl2 F10 Ir N4 P'
_chemical_formula_weight         1114.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2/c  '
_symmetry_space_group_name_Hall  '-P 2yc  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   17.3958(14)
_cell_length_b                   12.1322(10)
_cell_length_c                   24.263(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7550(10)
_cell_angle_gamma                90.00
_cell_volume                     4903.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7416
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    2.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2965
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20948
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8866
_reflns_number_gt                7364
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0582P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8866
_refine_ls_number_parameters     833
_refine_ls_number_restraints     1732
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.1173(3) 0.3999(5) 0.7567(2) 0.0344(13) Uani 1 1 d . . .
H1 H 0.0787 0.4311 0.7831 0.041 Uiso 1 1 calc R . .
B2 B 0.1290(3) 0.2569(5) 0.7455(3) 0.0347(14) Uani 1 1 d . . .
H2 H 0.0977 0.1929 0.7645 0.042 Uiso 1 1 calc R . .
B3 B 0.2272(3) 0.2342(5) 0.7400(2) 0.0314(13) Uani 1 1 d . . .
H3 H 0.2607 0.1559 0.7552 0.038 Uiso 1 1 calc R . .
B4 B 0.2752(3) 0.3642(4) 0.7474(2) 0.0252(11) Uani 1 1 d . . .
H4 H 0.3414 0.3722 0.7682 0.030 Uiso 1 1 calc R . .
B5 B 0.2245(3) 0.4497(5) 0.6904(2) 0.0337(13) Uani 1 1 d . . .
H5 H 0.2566 0.5142 0.6725 0.040 Uiso 1 1 calc R . .
B6 B 0.1274(3) 0.4735(6) 0.6959(2) 0.0381(14) Uani 1 1 d . . .
H6 H 0.0952 0.5532 0.6818 0.046 Uiso 1 1 calc R . .
B7 B 0.0772(3) 0.3435(6) 0.6882(3) 0.0426(15) Uani 1 1 d . . .
H7 H 0.0107 0.3369 0.6687 0.051 Uiso 1 1 calc R . .
B8 B 0.1441(4) 0.2405(5) 0.6762(3) 0.0407(15) Uani 1 1 d . . .
H8 H 0.1223 0.1664 0.6486 0.049 Uiso 1 1 calc R . .
B9 B 0.2361(3) 0.3078(5) 0.6789(2) 0.0322(12) Uani 1 1 d . . .
H9 H 0.2759 0.2776 0.6531 0.039 Uiso 1 1 calc R . .
B10 B 0.1433(3) 0.3739(5) 0.6458(3) 0.0381(14) Uani 1 1 d . . .
H10 H 0.1209 0.3870 0.5981 0.046 Uiso 1 1 calc R . .
C1 C 0.3565(2) 0.2536(3) 1.1438(2) 0.0229(10) Uani 1 1 d . D .
C2 C 0.3342(3) 0.1504(4) 1.1616(2) 0.0371(12) Uani 1 1 d . . .
C3 C 0.3472(4) 0.1323(4) 1.2201(2) 0.0523(15) Uani 1 1 d . . .
C4 C 0.3775(4) 0.2100(5) 1.2618(3) 0.0507(15) Uani 1 1 d . . .
H4A H 0.3840 0.1960 1.3014 0.061 Uiso 1 1 calc R . .
C5 C 0.3979(3) 0.3100(4) 1.2424(2) 0.0361(12) Uani 1 1 d . . .
C6 C 0.3880(2) 0.3336(4) 1.18598(18) 0.0257(10) Uani 1 1 d . . .
H6A H 0.4025 0.4041 1.1751 0.031 Uiso 1 1 calc R . .
C7 C 0.2990(3) 0.0710(4) 1.1142(2) 0.0401(12) Uani 1 1 d . . .
C8 C 0.2668(4) -0.0322(4) 1.1196(3) 0.0574(16) Uani 1 1 d . . .
H8A H 0.2666 -0.0590 1.1563 0.069 Uiso 1 1 calc R . .
C9 C 0.2351(4) -0.0957(5) 1.0705(3) 0.0615(18) Uani 1 1 d . . .
H9A H 0.2132 -0.1665 1.0734 0.074 Uiso 1 1 calc R . .
C10 C 0.2358(4) -0.0548(4) 1.0181(2) 0.0504(15) Uani 1 1 d . . .
H10A H 0.2151 -0.0977 0.9843 0.060 Uiso 1 1 calc R . .
C11 C 0.2666(3) 0.0490(4) 1.0145(2) 0.0367(12) Uani 1 1 d . . .
H11A H 0.2662 0.0772 0.9779 0.044 Uiso 1 1 calc R . .
C23 C 0.2183(2) 0.3121(3) 0.94228(17) 0.0175(8) Uani 1 1 d . . .
C24 C 0.1892(2) 0.3294(3) 0.88347(17) 0.0194(9) Uani 1 1 d . . .
H24A H 0.1346 0.3498 0.8671 0.023 Uiso 1 1 calc R . .
C25 C 0.2389(2) 0.3172(4) 0.84831(18) 0.0212(9) Uani 1 1 d . . .
C26 C 0.3181(2) 0.2839(4) 0.8739(2) 0.0266(10) Uani 1 1 d . . .
H26A H 0.3535 0.2720 0.8512 0.032 Uiso 1 1 calc R . .
C27 C 0.3438(2) 0.2686(3) 0.9325(2) 0.0245(10) Uani 1 1 d . . .
H27A H 0.3980 0.2474 0.9494 0.029 Uiso 1 1 calc R . .
C28 C 0.2080(2) 0.3332(4) 0.78454(18) 0.0216(9) Uani 1 1 d . . .
C29 C 0.2075(2) 0.4598(4) 0.75582(19) 0.0284(10) Uani 1 1 d . . .
C30 C 0.2375(3) 0.5549(4) 0.7957(2) 0.0370(12) Uani 1 1 d . . .
H30A H 0.2886 0.5809 0.7911 0.055 Uiso 1 1 calc R . .
H30B H 0.2454 0.5311 0.8355 0.055 Uiso 1 1 calc R . .
H30C H 0.1981 0.6148 0.7865 0.055 Uiso 1 1 calc R . .
C31 C 0.1691(2) 0.3226(3) 0.98261(17) 0.0181(8) Uani 1 1 d . . .
C32 C 0.0871(2) 0.3410(4) 0.96495(19) 0.0258(10) Uani 1 1 d . . .
H32A H 0.0596 0.3482 0.9252 0.031 Uiso 1 1 calc R . .
C33 C 0.0455(2) 0.3488(4) 1.00543(19) 0.0270(10) Uani 1 1 d . . .
H33A H -0.0107 0.3620 0.9937 0.032 Uiso 1 1 calc R . .
C34 C 0.0859(2) 0.3374(4) 1.0625(2) 0.0315(11) Uani 1 1 d . . .
H34A H 0.0583 0.3416 1.0910 0.038 Uiso 1 1 calc R . .
C35 C 0.1686(2) 0.3195(4) 1.07811(18) 0.0238(9) Uani 1 1 d . . .
H35A H 0.1969 0.3123 1.1178 0.029 Uiso 1 1 calc R . .
C36 C 0.1123(4) -0.0191(5) 0.8578(3) 0.0665(18) Uani 1 1 d . . .
H36A H 0.1099 -0.0914 0.8762 0.080 Uiso 1 1 calc R . .
H36B H 0.0792 -0.0238 0.8172 0.080 Uiso 1 1 calc R . .
Cl1 Cl 0.21240(9) 0.00974(14) 0.86025(8) 0.0661(4) Uani 1 1 d . . .
Cl2 Cl 0.07270(11) 0.08326(16) 0.89334(10) 0.0842(6) Uani 1 1 d . . .
F7 F 0.3245(3) 0.0330(3) 1.23852(15) 0.0896(14) Uani 1 1 d . . .
F8 F 0.42776(15) 0.3883(2) 1.28282(12) 0.0420(7) Uani 1 1 d . . .
Ir1 Ir 0.333660(8) 0.269101(14) 1.058216(7) 0.02046(7) Uani 1 1 d . . .
N1 N 0.2972(2) 0.1113(3) 1.06178(16) 0.0283(9) Uani 1 1 d . D .
N3 N 0.29664(18) 0.2820(3) 0.96709(15) 0.0180(7) Uani 1 1 d . D .
N4 N 0.20969(18) 0.3120(3) 1.03934(15) 0.0196(7) Uani 1 1 d . D .
P1A P 0.1454(6) 0.6541(8) 0.9294(4) 0.023(3) Uani 0.402(4) 1 d PDU A 1
F1A F 0.0705(7) 0.5783(12) 0.9010(6) 0.036(3) Uani 0.402(4) 1 d PDU A 1
F2A F 0.2037(9) 0.5567(11) 0.9237(7) 0.033(5) Uani 0.402(4) 1 d PDU A 1
F3A F 0.0871(9) 0.7527(13) 0.9352(8) 0.048(6) Uani 0.402(4) 1 d PDU A 1
F4A F 0.2208(7) 0.7303(11) 0.9576(8) 0.049(4) Uani 0.402(4) 1 d PDU A 1
F5A F 0.1469(8) 0.6105(15) 0.9916(4) 0.038(4) Uani 0.402(4) 1 d PDU A 1
F6A F 0.1442(9) 0.6981(13) 0.8670(6) 0.046(3) Uani 0.402(4) 1 d PDU A 1
P1B P 0.1387(7) 0.6562(11) 0.9249(5) 0.034(4) Uani 0.221(8) 1 d PDU B 2
F1B F 0.0750(9) 0.5692(11) 0.9336(10) 0.043(4) Uani 0.221(8) 1 d PDU B 2
F2B F 0.2014(10) 0.5593(12) 0.9280(8) 0.040(8) Uani 0.221(8) 1 d PDU B 2
F3B F 0.0756(9) 0.7534(13) 0.9215(8) 0.048(7) Uani 0.221(8) 1 d PDU B 2
F4B F 0.2022(9) 0.7433(10) 0.9158(11) 0.035(4) Uani 0.221(8) 1 d PDU B 2
F5B F 0.1721(11) 0.6718(16) 0.9927(5) 0.046(4) Uani 0.221(8) 1 d PDU B 2
F6B F 0.1056(10) 0.6404(19) 0.8568(5) 0.046(5) Uani 0.221(8) 1 d PDU B 2
P1C P 0.1516(7) 0.6500(10) 0.9332(5) 0.034(3) Uani 0.377(9) 1 d PDU C 3
F1C F 0.0822(9) 0.5910(15) 0.8849(7) 0.056(5) Uani 0.377(9) 1 d PDU C 3
F2C F 0.2117(11) 0.5540(12) 0.9290(8) 0.038(5) Uani 0.377(9) 1 d PDU C 3
F3C F 0.0915(10) 0.7467(14) 0.9378(8) 0.051(6) Uani 0.377(9) 1 d PDU C 3
F4C F 0.2213(9) 0.7092(12) 0.9813(5) 0.048(4) Uani 0.377(9) 1 d PDU C 3
F5C F 0.1268(11) 0.5823(13) 0.9818(6) 0.052(4) Uani 0.377(9) 1 d PDU C 3
F6C F 0.1760(8) 0.7167(11) 0.8840(5) 0.037(3) Uani 0.377(9) 1 d PDU C 3
C12 C 0.4466(9) 0.2244(10) 1.0678(10) 0.031(2) Uani 0.58(2) 1 d PDU D 4
C13 C 0.4992(7) 0.3166(10) 1.0720(7) 0.028(2) Uani 0.58(2) 1 d PDU D 4
C14 C 0.5800(7) 0.2955(11) 1.0761(6) 0.033(2) Uani 0.58(2) 1 d PDU D 4
C15 C 0.6097(8) 0.1920(11) 1.0758(6) 0.038(2) Uani 0.58(2) 1 d PDU D 4
H15A H 0.6645 0.1806 1.0779 0.045 Uiso 0.58(2) 1 calc PR D 4
C16 C 0.5594(7) 0.1057(11) 1.0724(7) 0.038(2) Uani 0.58(2) 1 d PDU D 4
C17 C 0.4786(8) 0.1194(11) 1.0683(9) 0.034(2) Uani 0.58(2) 1 d PDU D 4
H17A H 0.4451 0.0566 1.0658 0.041 Uiso 0.58(2) 1 calc PR D 4
N2 N 0.3804(8) 0.4230(12) 1.0606(10) 0.0233(18) Uani 0.58(2) 1 d PDU D 4
C18 C 0.4626(7) 0.4255(10) 1.0701(7) 0.0257(18) Uani 0.58(2) 1 d PDU D 4
C19 C 0.5008(7) 0.5266(11) 1.0768(7) 0.035(2) Uani 0.58(2) 1 d PDU D 4
H19A H 0.5573 0.5300 1.0831 0.042 Uiso 0.58(2) 1 calc PR D 4
C20 C 0.4573(8) 0.6229(11) 1.0744(6) 0.034(2) Uani 0.58(2) 1 d PDU D 4
H20A H 0.4839 0.6921 1.0793 0.041 Uiso 0.58(2) 1 calc PR D 4
C21 C 0.3759(8) 0.6183(13) 1.0649(8) 0.032(2) Uani 0.58(2) 1 d PDU D 4
H21A H 0.3451 0.6836 1.0629 0.039 Uiso 0.58(2) 1 calc PR D 4
C22 C 0.3398(8) 0.5153(13) 1.0583(13) 0.029(2) Uani 0.58(2) 1 d PDU D 4
H22A H 0.2834 0.5112 1.0519 0.034 Uiso 0.58(2) 1 calc PR D 4
F9 F 0.6304(8) 0.3832(10) 1.0801(8) 0.044(2) Uani 0.58(2) 1 d PDU D 4
F10 F 0.5881(8) 0.0026(10) 1.0732(7) 0.065(3) Uani 0.58(2) 1 d PDU D 4
C12' C 0.4535(11) 0.2445(13) 1.0654(13) 0.027(3) Uani 0.42(2) 1 d PDU D 5
C13' C 0.5001(10) 0.3426(13) 1.0700(10) 0.026(2) Uani 0.42(2) 1 d PDU D 5
C14' C 0.5807(10) 0.3298(15) 1.0727(9) 0.033(3) Uani 0.42(2) 1 d PDU D 5
C15' C 0.6176(10) 0.2301(14) 1.0729(9) 0.033(3) Uani 0.42(2) 1 d PDU D 5
H15B H 0.6735 0.2249 1.0772 0.040 Uiso 0.42(2) 1 calc PR D 5
C16' C 0.5705(10) 0.1389(14) 1.0665(9) 0.036(3) Uani 0.42(2) 1 d PDU D 5
C17' C 0.4889(10) 0.1431(14) 1.0628(12) 0.032(3) Uani 0.42(2) 1 d PDU D 5
H17B H 0.4581 0.0773 1.0586 0.039 Uiso 0.42(2) 1 calc PR D 5
N2' N 0.3758(11) 0.4313(17) 1.0635(15) 0.026(2) Uani 0.42(2) 1 d PDU D 5
C18' C 0.4565(10) 0.4463(13) 1.0682(10) 0.027(2) Uani 0.42(2) 1 d PDU D 5
C19' C 0.4858(10) 0.5522(14) 1.0680(9) 0.030(2) Uani 0.42(2) 1 d PDU D 5
H19B H 0.5411 0.5636 1.0716 0.037 Uiso 0.42(2) 1 calc PR D 5
C20' C 0.4348(12) 0.6409(15) 1.0624(9) 0.035(3) Uani 0.42(2) 1 d PDU D 5
H20B H 0.4550 0.7135 1.0618 0.042 Uiso 0.42(2) 1 calc PR D 5
C21' C 0.3550(11) 0.6253(17) 1.0578(10) 0.030(3) Uani 0.42(2) 1 d PDU D 5
H21B H 0.3196 0.6860 1.0551 0.036 Uiso 0.42(2) 1 calc PR D 5
C22' C 0.3280(12) 0.5177(18) 1.0573(18) 0.025(2) Uani 0.42(2) 1 d PDU D 5
H22B H 0.2724 0.5056 1.0522 0.030 Uiso 0.42(2) 1 calc PR D 5
F9' F 0.6269(10) 0.4220(15) 1.0768(11) 0.049(4) Uani 0.42(2) 1 d PDU D 5
F10' F 0.6023(10) 0.0381(13) 1.0638(8) 0.056(3) Uani 0.42(2) 1 d PDU D 5


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C28 1.728(6) . ?
B1 C29 1.734(7) . ?
B1 B7 1.745(8) . ?
B1 B6 1.775(8) . ?
B1 B2 1.777(8) . ?
B1 H1 1.1200 . ?
B2 C28 1.701(7) . ?
B2 B7 1.768(9) . ?
B2 B3 1.774(7) . ?
B2 B8 1.787(8) . ?
B2 H2 1.1200 . ?
B3 C28 1.712(6) . ?
B3 B4 1.769(7) . ?
B3 B9 1.776(8) . ?
B3 B8 1.789(9) . ?
B3 H3 1.1200 . ?
B4 C29 1.707(6) . ?
B4 C28 1.711(6) . ?
B4 B9 1.745(7) . ?
B4 B5 1.750(7) . ?
B4 H4 1.1200 . ?
B5 C29 1.701(7) . ?
B5 B6 1.757(7) . ?
B5 B9 1.764(8) . ?
B5 B10 1.770(8) . ?
B5 H5 1.1200 . ?
B6 C29 1.707(7) . ?
B6 B7 1.786(9) . ?
B6 B10 1.791(8) . ?
B6 H6 1.1200 . ?
B7 B8 1.788(9) . ?
B7 B10 1.788(7) . ?
B7 H7 1.1200 . ?
B8 B10 1.778(9) . ?
B8 B9 1.782(8) . ?
B8 H8 1.1200 . ?
B9 B10 1.774(8) . ?
B9 H9 1.1200 . ?
B10 H10 1.1200 . ?
C1 C6 1.402(6) . ?
C1 C2 1.414(6) . ?
C1 Ir1 2.008(5) . ?
C2 C3 1.388(7) . ?
C2 C7 1.490(7) . ?
C3 C4 1.372(8) . ?
C3 F7 1.382(6) . ?
C4 C5 1.385(8) . ?
C4 H4A 0.9500 . ?
C5 F8 1.357(5) . ?
C5 C6 1.360(6) . ?
C6 H6A 0.9500 . ?
C7 N1 1.355(6) . ?
C7 C8 1.393(7) . ?
C8 C9 1.391(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.368(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(7) . ?
C10 H10A 0.9500 . ?
C11 N1 1.349(6) . ?
C11 H11A 0.9500 . ?
C23 N3 1.371(5) . ?
C23 C24 1.386(6) . ?
C23 C31 1.479(5) . ?
C24 C25 1.387(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.397(6) . ?
C25 C28 1.497(6) . ?
C26 C27 1.374(6) . ?
C26 H26A 0.9500 . ?
C27 N3 1.342(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.686(6) . ?
C29 C30 1.499(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N4 1.360(5) . ?
C31 C32 1.384(5) . ?
C32 C33 1.381(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.368(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.395(6) . ?
C34 H34A 0.9500 . ?
C35 N4 1.338(5) . ?
C35 H35A 0.9500 . ?
C36 Cl1 1.760(6) . ?
C36 Cl2 1.761(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Ir1 C12 1.986(14) . ?
Ir1 N1 2.027(4) . ?
Ir1 N2 2.030(15) . ?
Ir1 C12' 2.063(18) . ?
Ir1 N2' 2.09(2) . ?
Ir1 N3 2.123(4) . ?
Ir1 N4 2.136(3) . ?
P1A F1A 1.581(9) . ?
P1A F4A 1.589(9) . ?
P1A F2A 1.590(9) . ?
P1A F5A 1.593(9) . ?
P1A F6A 1.599(9) . ?
P1A F3A 1.600(9) . ?
P1B F1B 1.589(11) . ?
P1B F4B 1.590(11) . ?
P1B F2B 1.590(11) . ?
P1B F5B 1.592(11) . ?
P1B F6B 1.596(11) . ?
P1B F3B 1.597(11) . ?
P1C F2C 1.589(10) . ?
P1C F1C 1.590(10) . ?
P1C F4C 1.592(10) . ?
P1C F5C 1.595(10) . ?
P1C F3C 1.596(10) . ?
P1C F6C 1.597(10) . ?
C12 C17 1.389(10) . ?
C12 C13 1.429(10) . ?
C13 C14 1.403(9) . ?
C13 C18 1.462(9) . ?
C14 C15 1.358(11) . ?
C14 F9 1.365(10) . ?
C15 C16 1.352(11) . ?
C15 H15A 0.9500 . ?
C16 F10 1.345(9) . ?
C16 C17 1.389(10) . ?
C17 H17A 0.9500 . ?
N2 C22 1.317(10) . ?
N2 C18 1.382(9) . ?
C18 C19 1.382(10) . ?
C19 C20 1.384(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.368(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.386(10) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C12' C17' 1.386(12) . ?
C12' C13' 1.426(12) . ?
C13' C14' 1.394(11) . ?
C13' C18' 1.463(11) . ?
C14' F9' 1.365(11) . ?
C14' C15' 1.369(12) . ?
C15' C16' 1.358(13) . ?
C15' H15B 0.9500 . ?
C16' F10' 1.352(11) . ?
C16' C17' 1.397(12) . ?
C17' H17B 0.9500 . ?
N2' C22' 1.320(12) . ?
N2' C18' 1.387(11) . ?
C18' C19' 1.382(12) . ?
C19' C20' 1.376(13) . ?
C19' H19B 0.9500 . ?
C20' C21' 1.375(13) . ?
C20' H20B 0.9500 . ?
C21' C22' 1.386(13) . ?
C21' H21B 0.9500 . ?
C22' H22B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 B1 C29 58.3(2) . . ?
C28 B1 B7 105.0(4) . . ?
C29 B1 B7 105.5(4) . . ?
C28 B1 B6 105.3(3) . . ?
C29 B1 B6 58.2(3) . . ?
B7 B1 B6 61.0(4) . . ?
C28 B1 B2 58.0(3) . . ?
C29 B1 B2 105.3(3) . . ?
B7 B1 B2 60.3(4) . . ?
B6 B1 B2 108.8(4) . . ?
C28 B1 H1 124.4 . . ?
C29 B1 H1 124.0 . . ?
B7 B1 H1 122.4 . . ?
B6 B1 H1 121.7 . . ?
B2 B1 H1 122.0 . . ?
C28 B2 B7 105.1(4) . . ?
C28 B2 B3 59.0(3) . . ?
B7 B2 B3 108.4(4) . . ?
C28 B2 B1 59.5(3) . . ?
B7 B2 B1 59.0(3) . . ?
B3 B2 B1 108.5(4) . . ?
C28 B2 B8 105.6(4) . . ?
B7 B2 B8 60.4(4) . . ?
B3 B2 B8 60.3(3) . . ?
B1 B2 B8 107.8(4) . . ?
C28 B2 H2 124.0 . . ?
B7 B2 H2 122.5 . . ?
B3 B2 H2 121.1 . . ?
B1 B2 H2 121.6 . . ?
B8 B2 H2 122.0 . . ?
C28 B3 B4 58.8(3) . . ?
C28 B3 B2 58.3(3) . . ?
B4 B3 B2 106.9(4) . . ?
C28 B3 B9 104.7(4) . . ?
B4 B3 B9 59.0(3) . . ?
B2 B3 B9 107.6(4) . . ?
C28 B3 B8 105.1(4) . . ?
B4 B3 B8 106.8(4) . . ?
B2 B3 B8 60.2(3) . . ?
B9 B3 B8 60.0(3) . . ?
C28 B3 H3 124.4 . . ?
B4 B3 H3 122.5 . . ?
B2 B3 H3 121.9 . . ?
B9 B3 H3 122.6 . . ?
B8 B3 H3 122.4 . . ?
C29 B4 C28 59.1(2) . . ?
C29 B4 B9 106.7(4) . . ?
C28 B4 B9 106.2(3) . . ?
C29 B4 B5 58.9(3) . . ?
C28 B4 B5 106.4(3) . . ?
B9 B4 B5 60.6(3) . . ?
C29 B4 B3 107.3(3) . . ?
C28 B4 B3 58.9(3) . . ?
B9 B4 B3 60.7(3) . . ?
B5 B4 B3 109.4(4) . . ?
C29 B4 H4 122.8 . . ?
C28 B4 H4 123.5 . . ?
B9 B4 H4 122.0 . . ?
B5 B4 H4 121.5 . . ?
B3 B4 H4 121.1 . . ?
C29 B5 B4 59.3(3) . . ?
C29 B5 B6 59.1(3) . . ?
B4 B5 B6 108.3(4) . . ?
C29 B5 B9 106.1(4) . . ?
B4 B5 B9 59.5(3) . . ?
B6 B5 B9 109.2(4) . . ?
C29 B5 B10 106.6(4) . . ?
B4 B5 B10 107.9(4) . . ?
B6 B5 B10 61.0(3) . . ?
B9 B5 B10 60.3(3) . . ?
C29 B5 H5 123.5 . . ?
B4 B5 H5 121.9 . . ?
B6 B5 H5 120.8 . . ?
B9 B5 H5 121.9 . . ?
B10 B5 H5 121.7 . . ?
C29 B6 B5 58.8(3) . . ?
C29 B6 B1 59.7(3) . . ?
B5 B6 B1 107.9(4) . . ?
C29 B6 B7 104.9(4) . . ?
B5 B6 B7 107.4(4) . . ?
B1 B6 B7 58.7(3) . . ?
C29 B6 B10 105.3(4) . . ?
B5 B6 B10 59.8(3) . . ?
B1 B6 B10 107.2(4) . . ?
B7 B6 B10 60.0(3) . . ?
C29 B6 H6 123.9 . . ?
B5 B6 H6 121.7 . . ?
B1 B6 H6 121.9 . . ?
B7 B6 H6 123.0 . . ?
B10 B6 H6 122.4 . . ?
B1 B7 B2 60.8(3) . . ?
B1 B7 B6 60.3(3) . . ?
B2 B7 B6 108.7(4) . . ?
B1 B7 B8 109.2(4) . . ?
B2 B7 B8 60.3(3) . . ?
B6 B7 B8 108.2(4) . . ?
B1 B7 B10 108.7(4) . . ?
B2 B7 B10 108.0(4) . . ?
B6 B7 B10 60.1(3) . . ?
B8 B7 B10 59.6(3) . . ?
B1 B7 H7 120.8 . . ?
B2 B7 H7 121.3 . . ?
B6 B7 H7 121.5 . . ?
B8 B7 H7 121.5 . . ?
B10 B7 H7 121.9 . . ?
B10 B8 B9 59.8(3) . . ?
B10 B8 B2 107.7(4) . . ?
B9 B8 B2 106.8(4) . . ?
B10 B8 B7 60.2(3) . . ?
B9 B8 B7 107.1(4) . . ?
B2 B8 B7 59.3(3) . . ?
B10 B8 B3 107.8(4) . . ?
B9 B8 B3 59.7(3) . . ?
B2 B8 B3 59.5(3) . . ?
B7 B8 B3 106.9(4) . . ?
B10 B8 H8 121.5 . . ?
B9 B8 H8 122.4 . . ?
B2 B8 H8 122.4 . . ?
B7 B8 H8 122.3 . . ?
B3 B8 H8 122.2 . . ?
B4 B9 B5 59.8(3) . . ?
B4 B9 B10 107.9(4) . . ?
B5 B9 B10 60.0(3) . . ?
B4 B9 B3 60.3(3) . . ?
B5 B9 B3 108.5(4) . . ?
B10 B9 B3 108.5(4) . . ?
B4 B9 B8 108.3(4) . . ?
B5 B9 B8 108.1(4) . . ?
B10 B9 B8 60.0(3) . . ?
B3 B9 B8 60.4(3) . . ?
B4 B9 H9 121.7 . . ?
B5 B9 H9 121.7 . . ?
B10 B9 H9 121.7 . . ?
B3 B9 H9 121.2 . . ?
B8 B9 H9 121.6 . . ?
B5 B10 B9 59.7(3) . . ?
B5 B10 B8 108.0(4) . . ?
B9 B10 B8 60.2(3) . . ?
B5 B10 B7 106.7(4) . . ?
B9 B10 B7 107.4(4) . . ?
B8 B10 B7 60.2(4) . . ?
B5 B10 B6 59.1(3) . . ?
B9 B10 B6 107.2(4) . . ?
B8 B10 B6 108.5(4) . . ?
B7 B10 B6 59.9(3) . . ?
B5 B10 H10 122.5 . . ?
B9 B10 H10 122.1 . . ?
B8 B10 H10 121.1 . . ?
B7 B10 H10 122.3 . . ?
B6 B10 H10 122.0 . . ?
C6 C1 C2 118.3(4) . . ?
C6 C1 Ir1 127.5(3) . . ?
C2 C1 Ir1 114.1(3) . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 C7 126.6(4) . . ?
C1 C2 C7 115.1(4) . . ?
C4 C3 F7 116.4(5) . . ?
C4 C3 C2 124.1(5) . . ?
F7 C3 C2 119.4(5) . . ?
C3 C4 C5 115.6(5) . . ?
C3 C4 H4A 122.2 . . ?
C5 C4 H4A 122.2 . . ?
F8 C5 C6 119.4(5) . . ?
F8 C5 C4 116.7(5) . . ?
C6 C5 C4 123.8(5) . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 H6A 120.1 . . ?
C1 C6 H6A 120.1 . . ?
N1 C7 C8 120.7(5) . . ?
N1 C7 C2 112.6(4) . . ?
C8 C7 C2 126.6(5) . . ?
C9 C8 C7 119.3(5) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
N1 C11 C10 121.4(5) . . ?
N1 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
N3 C23 C24 121.0(3) . . ?
N3 C23 C31 115.1(3) . . ?
C24 C23 C31 124.0(3) . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C24 C25 C26 117.8(4) . . ?
C24 C25 C28 121.3(3) . . ?
C26 C25 C28 120.8(4) . . ?
C27 C26 C25 119.0(4) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
N3 C27 C26 123.7(4) . . ?
N3 C27 H27A 118.1 . . ?
C26 C27 H27A 118.1 . . ?
C25 C28 C29 120.2(4) . . ?
C25 C28 B2 119.8(4) . . ?
C29 C28 B2 111.0(4) . . ?
C25 C28 B4 118.4(3) . . ?
C29 C28 B4 60.3(3) . . ?
B2 C28 B4 113.1(3) . . ?
C25 C28 B3 119.0(4) . . ?
C29 C28 B3 110.9(3) . . ?
B2 C28 B3 62.7(3) . . ?
B4 C28 B3 62.2(3) . . ?
C25 C28 B1 118.7(3) . . ?
C29 C28 B1 61.0(3) . . ?
B2 C28 B1 62.4(3) . . ?
B4 C28 B1 112.1(3) . . ?
B3 C28 B1 113.8(4) . . ?
C30 C29 C28 118.4(4) . . ?
C30 C29 B5 122.4(4) . . ?
C28 C29 B5 109.8(4) . . ?
C30 C29 B4 118.4(4) . . ?
C28 C29 B4 60.6(3) . . ?
B5 C29 B4 61.8(3) . . ?
C30 C29 B6 121.4(4) . . ?
C28 C29 B6 110.3(4) . . ?
B5 C29 B6 62.1(3) . . ?
B4 C29 B6 112.7(4) . . ?
C30 C29 B1 117.5(4) . . ?
C28 C29 B1 60.7(3) . . ?
B5 C29 B1 112.5(4) . . ?
B4 C29 B1 112.0(4) . . ?
B6 C29 B1 62.1(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C32 121.1(4) . . ?
N4 C31 C23 115.5(3) . . ?
C32 C31 C23 123.4(4) . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C32 119.5(4) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C33 C34 C35 118.6(4) . . ?
C33 C34 H34A 120.7 . . ?
C35 C34 H34A 120.7 . . ?
N4 C35 C34 122.6(4) . . ?
N4 C35 H35A 118.7 . . ?
C34 C35 H35A 118.7 . . ?
Cl1 C36 Cl2 111.5(3) . . ?
Cl1 C36 H36A 109.3 . . ?
Cl2 C36 H36A 109.3 . . ?
Cl1 C36 H36B 109.3 . . ?
Cl2 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C12 Ir1 C1 87.7(7) . . ?
C12 Ir1 N1 92.8(4) . . ?
C1 Ir1 N1 80.68(16) . . ?
C12 Ir1 N2 82.7(5) . . ?
C1 Ir1 N2 95.7(7) . . ?
N1 Ir1 N2 174.3(5) . . ?
C12 Ir1 C12' 7.8(7) . . ?
C1 Ir1 C12' 90.3(9) . . ?
N1 Ir1 C12' 100.4(5) . . ?
N2 Ir1 C12' 75.2(5) . . ?
C12 Ir1 N2' 86.1(5) . . ?
C1 Ir1 N2' 93.7(10) . . ?
N1 Ir1 N2' 174.3(10) . . ?
N2 Ir1 N2' 4.0(11) . . ?
C12' Ir1 N2' 78.6(7) . . ?
C12 Ir1 N3 97.8(7) . . ?
C1 Ir1 N3 173.93(14) . . ?
N1 Ir1 N3 96.29(14) . . ?
N2 Ir1 N3 87.7(7) . . ?
C12' Ir1 N3 95.4(9) . . ?
N2' Ir1 N3 89.4(10) . . ?
C12 Ir1 N4 174.4(6) . . ?
C1 Ir1 N4 97.52(15) . . ?
N1 Ir1 N4 86.00(14) . . ?
N2 Ir1 N4 98.8(4) . . ?
C12' Ir1 N4 170.6(7) . . ?
N2' Ir1 N4 95.7(5) . . ?
N3 Ir1 N4 76.95(12) . . ?
C11 N1 C7 119.6(4) . . ?
C11 N1 Ir1 123.0(3) . . ?
C7 N1 Ir1 117.3(3) . . ?
C27 N3 C23 117.8(4) . . ?
C27 N3 Ir1 125.9(3) . . ?
C23 N3 Ir1 116.2(3) . . ?
C35 N4 C31 118.6(3) . . ?
C35 N4 Ir1 125.2(3) . . ?
C31 N4 Ir1 115.9(2) . . ?
F1A P1A F4A 179.7(8) . . ?
F1A P1A F2A 89.7(6) . . ?
F4A P1A F2A 90.1(6) . . ?
F1A P1A F5A 90.3(6) . . ?
F4A P1A F5A 89.9(6) . . ?
F2A P1A F5A 89.9(6) . . ?
F1A P1A F6A 89.9(6) . . ?
F4A P1A F6A 89.8(6) . . ?
F2A P1A F6A 90.0(6) . . ?
F5A P1A F6A 179.7(8) . . ?
F1A P1A F3A 90.6(6) . . ?
F4A P1A F3A 89.6(6) . . ?
F2A P1A F3A 179.7(8) . . ?
F5A P1A F3A 90.2(6) . . ?
F6A P1A F3A 90.0(6) . . ?
F1B P1B F4B 179.7(10) . . ?
F1B P1B F2B 89.9(7) . . ?
F4B P1B F2B 90.2(7) . . ?
F1B P1B F5B 90.1(7) . . ?
F4B P1B F5B 90.2(7) . . ?
F2B P1B F5B 89.9(7) . . ?
F1B P1B F6B 90.0(7) . . ?
F4B P1B F6B 89.7(7) . . ?
F2B P1B F6B 89.9(7) . . ?
F5B P1B F6B 179.7(10) . . ?
F1B P1B F3B 90.1(7) . . ?
F4B P1B F3B 89.8(7) . . ?
F2B P1B F3B 179.8(11) . . ?
F5B P1B F3B 90.3(7) . . ?
F6B P1B F3B 89.9(7) . . ?
F2C P1C F1C 89.8(6) . . ?
F2C P1C F4C 90.1(6) . . ?
F1C P1C F4C 179.7(9) . . ?
F2C P1C F5C 89.6(6) . . ?
F1C P1C F5C 90.2(7) . . ?
F4C P1C F5C 90.1(6) . . ?
F2C P1C F3C 179.6(9) . . ?
F1C P1C F3C 90.6(6) . . ?
F4C P1C F3C 89.6(6) . . ?
F5C P1C F3C 90.3(6) . . ?
F2C P1C F6C 90.1(6) . . ?
F1C P1C F6C 89.2(6) . . ?
F4C P1C F6C 90.5(6) . . ?
F5C P1C F6C 179.3(9) . . ?
F3C P1C F6C 90.1(6) . . ?
C17 C12 C13 118.0(9) . . ?
C17 C12 Ir1 129.2(8) . . ?
C13 C12 Ir1 112.7(7) . . ?
C14 C13 C12 118.0(8) . . ?
C14 C13 C18 125.8(7) . . ?
C12 C13 C18 116.2(7) . . ?
C15 C14 F9 118.9(8) . . ?
C15 C14 C13 122.9(8) . . ?
F9 C14 C13 118.2(8) . . ?
C16 C15 C14 118.4(9) . . ?
C16 C15 H15A 120.8 . . ?
C14 C15 H15A 120.8 . . ?
F10 C16 C15 119.2(8) . . ?
F10 C16 C17 118.4(8) . . ?
C15 C16 C17 122.4(8) . . ?
C16 C17 C12 120.3(9) . . ?
C16 C17 H17A 119.8 . . ?
C12 C17 H17A 119.8 . . ?
C22 N2 C18 120.3(10) . . ?
C22 N2 Ir1 125.2(8) . . ?
C18 N2 Ir1 114.3(8) . . ?
N2 C18 C19 118.6(8) . . ?
N2 C18 C13 113.9(7) . . ?
C19 C18 C13 127.5(7) . . ?
C18 C19 C20 120.3(8) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C21 C20 C19 120.0(9) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 117.9(9) . . ?
C20 C21 H21A 121.0 . . ?
C22 C21 H21A 121.0 . . ?
N2 C22 C21 122.9(10) . . ?
N2 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
C17' C12' C13' 119.7(12) . . ?
C17' C12' Ir1 125.1(10) . . ?
C13' C12' Ir1 115.0(9) . . ?
C14' C13' C12' 116.8(10) . . ?
C14' C13' C18' 127.1(9) . . ?
C12' C13' C18' 116.0(9) . . ?
F9' C14' C15' 117.3(10) . . ?
F9' C14' C13' 118.4(10) . . ?
C15' C14' C13' 124.3(11) . . ?
C16' C15' C14' 116.9(11) . . ?
C16' C15' H15B 121.6 . . ?
C14' C15' H15B 121.6 . . ?
F10' C16' C15' 120.1(10) . . ?
F10' C16' C17' 116.8(11) . . ?
C15' C16' C17' 123.1(11) . . ?
C12' C17' C16' 119.0(12) . . ?
C12' C17' H17B 120.5 . . ?
C16' C17' H17B 120.5 . . ?
C22' N2' C18' 119.6(13) . . ?
C22' N2' Ir1 122.9(12) . . ?
C18' N2' Ir1 117.2(10) . . ?
C19' C18' N2' 119.2(11) . . ?
C19' C18' C13' 127.6(10) . . ?
N2' C18' C13' 113.1(9) . . ?
C20' C19' C18' 119.9(11) . . ?
C20' C19' H19B 120.0 . . ?
C18' C19' H19B 120.0 . . ?
C21' C20' C19' 120.5(12) . . ?
C21' C20' H20B 119.7 . . ?
C19' C20' H20B 119.7 . . ?
C20' C21' C22' 117.5(13) . . ?
C20' C21' H21B 121.2 . . ?
C22' C21' H21B 121.2 . . ?
N2' C22' C21' 123.2(13) . . ?
N2' C22' H22B 118.4 . . ?
C21' C22' H22B 118.4 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.008 636 124 ' '
2 0.500 -0.188 0.250 243 31 ' '
3 0.500 0.188 0.750 243 31 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.850
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.130
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1496514'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 B10 F10 Ir N4 P '
_chemical_formula_weight         1029.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.3966(13)
_cell_length_b                   11.8557(8)
_cell_length_c                   19.0311(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6930(10)
_cell_angle_gamma                90.00
_cell_volume                     4313.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    23133
_cell_measurement_theta_min      1.06
_cell_measurement_theta_max      25.01

_exptl_crystal_description       power
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    3.207
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5011
_exptl_absorpt_correction_T_max  0.5809
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30961
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7562
_reflns_number_gt                7058
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0163P)²+17.7434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7562
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B3 B 0.7280(3) 1.1963(4) 0.7334(3) 0.0212(11) Uani 1 1 d . . .
H1 H 0.7213 1.1897 0.6750 0.025 Uiso 1 1 calc R . .
B8 B 0.7522(3) 1.3245(5) 0.7795(3) 0.0256(12) Uani 1 1 d . . .
H2 H 0.7607 1.4025 0.7508 0.031 Uiso 1 1 calc R . .
B9 B 0.6675(3) 1.2665(5) 0.7775(3) 0.0226(11) Uani 1 1 d . . .
H3 H 0.6204 1.3065 0.7474 0.027 Uiso 1 1 calc R . .
B7 B 0.8047(3) 1.2910(5) 0.8624(3) 0.0266(12) Uani 1 1 d . . .
H4 H 0.8471 1.3468 0.8873 0.032 Uiso 1 1 calc R . .
B11 B 0.7524(3) 1.2130(4) 0.9137(3) 0.0237(12) Uani 1 1 d . . .
H5 H 0.7605 1.2187 0.9722 0.028 Uiso 1 1 calc R . .
B6 B 0.8123(3) 1.1420(5) 0.8687(3) 0.0229(11) Uani 1 1 d . . .
H6 H 0.8597 1.1004 0.8970 0.028 Uiso 1 1 calc R . .
B10 B 0.6667(3) 1.1982(5) 0.8617(3) 0.0223(11) Uani 1 1 d . . .
H7 H 0.6195 1.1945 0.8865 0.027 Uiso 1 1 calc R . .
B12 B 0.7147(3) 1.3264(5) 0.8577(3) 0.0250(12) Uani 1 1 d . . .
H8 H 0.6982 1.4056 0.8799 0.030 Uiso 1 1 calc R . .
B5 B 0.7277(3) 1.0847(5) 0.8683(3) 0.0219(11) Uani 1 1 d . . .
H9 H 0.7200 1.0063 0.8968 0.026 Uiso 1 1 calc R . .
B4 B 0.6752(3) 1.1182(4) 0.7847(3) 0.0192(10) Uani 1 1 d . . .
H10 H 0.6336 1.0612 0.7594 0.023 Uiso 1 1 calc R . .
C1 C 0.7634(2) 1.0913(4) 0.7916(2) 0.0171(9) Uani 1 1 d . . .
C2 C 0.8724(3) 1.2094(4) 0.7532(3) 0.0294(12) Uani 1 1 d . . .
H2A H 0.9008 1.1457 0.7705 0.044 Uiso 1 1 calc R . .
H2B H 0.8986 1.2776 0.7642 0.044 Uiso 1 1 calc R . .
H2C H 0.8584 1.2032 0.7025 0.044 Uiso 1 1 calc R . .
C3 C 0.7860(2) 0.9850(4) 0.7584(2) 0.0174(9) Uani 1 1 d . . .
C4 C 0.7465(2) 0.9474(4) 0.6958(2) 0.0156(9) Uani 1 1 d . . .
H4A H 0.7095 0.9920 0.6741 0.019 Uiso 1 1 calc R . .
C5 C 0.8129(2) 0.7860(3) 0.6939(2) 0.0154(9) Uani 1 1 d . . .
C6 C 0.8558(2) 0.8191(4) 0.7570(2) 0.0171(9) Uani 1 1 d . . .
H6A H 0.8934 0.7743 0.7769 0.020 Uiso 1 1 calc R . .
C7 C 0.8420(2) 0.9179(4) 0.7895(2) 0.0183(9) Uani 1 1 d . . .
H7A H 0.8698 0.9400 0.8320 0.022 Uiso 1 1 calc R . .
C8 C 0.8215(2) 0.6790(4) 0.6559(2) 0.0168(9) Uani 1 1 d . . .
C9 C 0.8770(3) 0.6064(4) 0.6750(3) 0.0250(10) Uani 1 1 d . . .
H9A H 0.9132 0.6253 0.7117 0.030 Uiso 1 1 calc R . .
C10 C 0.8783(3) 0.5051(4) 0.6390(3) 0.0331(12) Uani 1 1 d . . .
H10A H 0.9146 0.4540 0.6520 0.040 Uiso 1 1 calc R . .
C11 C 0.8246(3) 0.4814(4) 0.5836(3) 0.0325(12) Uani 1 1 d . . .
H11 H 0.8244 0.4139 0.5586 0.039 Uiso 1 1 calc R . .
C12 C 0.7717(2) 0.5579(4) 0.5656(2) 0.0230(10) Uani 1 1 d . . .
H12 H 0.7362 0.5414 0.5277 0.028 Uiso 1 1 calc R . .
C13 C 0.6357(2) 0.6298(4) 0.6779(2) 0.0177(9) Uani 1 1 d . . .
H13 H 0.6743 0.5852 0.6740 0.021 Uiso 1 1 calc R . .
C14 C 0.5890(2) 0.5933(4) 0.7206(2) 0.0218(10) Uani 1 1 d . . .
H14 H 0.5968 0.5265 0.7463 0.026 Uiso 1 1 calc R . .
C15 C 0.5308(2) 0.6581(4) 0.7242(2) 0.0218(10) Uani 1 1 d . . .
H15 H 0.4979 0.6344 0.7514 0.026 Uiso 1 1 calc R . .
C16 C 0.5215(2) 0.7582(4) 0.6872(2) 0.0192(9) Uani 1 1 d . . .
H16 H 0.4821 0.8020 0.6893 0.023 Uiso 1 1 calc R . .
C17 C 0.5706(2) 0.7941(4) 0.6468(2) 0.0158(9) Uani 1 1 d . . .
C18 C 0.5695(2) 0.9001(4) 0.6068(2) 0.0143(8) Uani 1 1 d . . .
C19 C 0.5239(2) 0.9902(4) 0.6092(2) 0.0189(9) Uani 1 1 d . . .
C20 C 0.5280(2) 1.0895(4) 0.5747(3) 0.0227(10) Uani 1 1 d . . .
H20 H 0.4970 1.1483 0.5780 0.027 Uiso 1 1 calc R . .
C21 C 0.5810(2) 1.0985(4) 0.5345(3) 0.0233(10) Uani 1 1 d . . .
C22 C 0.6284(2) 1.0144(4) 0.5284(2) 0.0183(9) Uani 1 1 d . . .
H22 H 0.6629 1.0250 0.5005 0.022 Uiso 1 1 calc R . .
C23 C 0.6242(2) 0.9126(3) 0.5648(2) 0.0131(8) Uani 1 1 d . . .
C24 C 0.6357(2) 0.7126(3) 0.4874(2) 0.0147(9) Uani 1 1 d . . .
C25 C 0.5740(2) 0.6483(4) 0.4840(2) 0.0190(9) Uani 1 1 d . . .
H25 H 0.5544 0.6366 0.5248 0.023 Uiso 1 1 calc R . .
C26 C 0.5432(2) 0.6034(4) 0.4202(3) 0.0214(10) Uani 1 1 d . . .
C27 C 0.5705(2) 0.6154(4) 0.3576(2) 0.0201(9) Uani 1 1 d . . .
H27 H 0.5488 0.5829 0.3151 0.024 Uiso 1 1 calc R . .
C28 C 0.6304(2) 0.6770(4) 0.3613(2) 0.0166(9) Uani 1 1 d . . .
C29 C 0.6634(2) 0.7297(3) 0.4236(2) 0.0142(8) Uani 1 1 d . . .
C30 C 0.7252(2) 0.8013(3) 0.4307(2) 0.0147(9) Uani 1 1 d . . .
C31 C 0.7613(2) 0.8346(4) 0.3761(2) 0.0217(10) Uani 1 1 d . . .
H31 H 0.7467 0.8088 0.3299 0.026 Uiso 1 1 calc R . .
C32 C 0.8180(2) 0.9052(4) 0.3907(3) 0.0237(10) Uani 1 1 d . . .
H32 H 0.8416 0.9276 0.3544 0.028 Uiso 1 1 calc R . .
C33 C 0.8400(2) 0.9431(4) 0.4604(3) 0.0205(9) Uani 1 1 d . . .
H33 H 0.8785 0.9904 0.4713 0.025 Uiso 1 1 calc R . .
C34 C 0.8031(2) 0.9085(4) 0.5124(2) 0.0175(9) Uani 1 1 d . . .
H34 H 0.8173 0.9339 0.5589 0.021 Uiso 1 1 calc R . .
C35 C 0.8080(3) 1.2119(4) 0.7885(3) 0.0227(10) Uani 1 1 d . . .
F1 F 0.97978(15) 0.9794(3) 0.74643(15) 0.0339(7) Uani 1 1 d . . .
F2 F 0.97058(18) 0.8524(3) 0.65528(19) 0.0427(8) Uani 1 1 d . . .
F3 F 0.90729(15) 1.0127(3) 0.64265(17) 0.0376(7) Uani 1 1 d . . .
F4 F 0.99756(18) 0.9906(3) 0.58238(16) 0.0426(8) Uani 1 1 d . . .
F5 F 1.00636(15) 1.1163(2) 0.67301(15) 0.0309(6) Uani 1 1 d . . .
F6 F 1.06965(15) 0.9573(3) 0.68640(19) 0.0397(8) Uani 1 1 d . . .
F7 F 0.47176(14) 0.9799(2) 0.64840(15) 0.0294(6) Uani 1 1 d . . .
F8 F 0.58584(17) 1.1972(2) 0.49901(18) 0.0376(8) Uani 1 1 d . . .
F9 F 0.48338(15) 0.5439(3) 0.41727(15) 0.0355(7) Uani 1 1 d . . .
F10 F 0.65859(14) 0.6850(2) 0.30099(13) 0.0231(6) Uani 1 1 d . . .
Ir1 Ir 0.691702(8) 0.783689(13) 0.574252(8) 0.01169(7) Uani 1 1 d . . .
N1 N 0.62697(19) 0.7282(3) 0.64157(19) 0.0149(7) Uani 1 1 d . . .
N2 N 0.74725(17) 0.8393(3) 0.49863(19) 0.0146(7) Uani 1 1 d . . .
N3 N 0.75878(18) 0.8503(3) 0.66467(18) 0.0144(7) Uani 1 1 d . . .
N4 N 0.76890(18) 0.6556(3) 0.60062(19) 0.0154(7) Uani 1 1 d . . .
P1 P 0.98812(6) 0.98461(11) 0.66396(7) 0.0247(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B3 C1 1.730(7) . ?
B3 C35 1.730(7) . ?
B3 B9 1.762(7) . ?
B3 B8 1.778(7) . ?
B3 B4 1.787(7) . ?
B3 H1 1.1000 . ?
B8 C35 1.708(7) . ?
B8 B12 1.763(8) . ?
B8 B7 1.773(9) . ?
B8 B9 1.777(8) . ?
B8 H2 1.1000 . ?
B9 B4 1.768(7) . ?
B9 B12 1.790(8) . ?
B9 B10 1.799(8) . ?
B9 H3 1.1000 . ?
B7 C35 1.700(7) . ?
B7 B6 1.775(8) . ?
B7 B11 1.780(8) . ?
B7 B12 1.781(8) . ?
B7 H4 1.1000 . ?
B11 B6 1.768(7) . ?
B11 B5 1.774(7) . ?
B11 B12 1.793(8) . ?
B11 B10 1.793(8) . ?
B11 H5 1.1000 . ?
B6 C1 1.717(7) . ?
B6 C35 1.727(7) . ?
B6 B5 1.775(7) . ?
B6 H6 1.1000 . ?
B10 B4 1.777(7) . ?
B10 B5 1.782(8) . ?
B10 B12 1.790(8) . ?
B10 H7 1.1000 . ?
B12 H8 1.1000 . ?
B5 C1 1.719(7) . ?
B5 B4 1.783(7) . ?
B5 H9 1.1000 . ?
B4 C1 1.722(6) . ?
B4 H10 1.1000 . ?
C1 C3 1.507(6) . ?
C1 C35 1.678(6) . ?
C2 C35 1.515(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.377(6) . ?
C3 C7 1.395(6) . ?
C4 N3 1.334(5) . ?
C4 H4A 0.9300 . ?
C5 N3 1.341(6) . ?
C5 C6 1.397(6) . ?
C5 C8 1.483(6) . ?
C6 C7 1.372(6) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 N4 1.365(6) . ?
C8 C9 1.378(6) . ?
C9 C10 1.385(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.369(7) . ?
C11 H11 0.9300 . ?
C12 N4 1.342(6) . ?
C12 H12 0.9300 . ?
C13 N1 1.352(6) . ?
C13 C14 1.384(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(6) . ?
C16 H16 0.9300 . ?
C17 N1 1.360(6) . ?
C17 C18 1.467(6) . ?
C18 C19 1.393(6) . ?
C18 C23 1.440(6) . ?
C19 C20 1.357(7) . ?
C19 F7 1.359(5) . ?
C20 C21 1.385(7) . ?
C20 H20 0.9300 . ?
C21 F8 1.362(5) . ?
C21 C22 1.375(6) . ?
C22 C23 1.400(6) . ?
C22 H22 0.9300 . ?
C23 Ir1 2.001(4) . ?
C24 C25 1.411(6) . ?
C24 C29 1.422(6) . ?
C24 Ir1 2.005(4) . ?
C25 C26 1.368(6) . ?
C25 H25 0.9300 . ?
C26 F9 1.350(5) . ?
C26 C27 1.389(7) . ?
C27 C28 1.364(6) . ?
C27 H27 0.9300 . ?
C28 F10 1.356(5) . ?
C28 C29 1.396(6) . ?
C29 C30 1.458(6) . ?
C30 N2 1.368(6) . ?
C30 C31 1.403(6) . ?
C31 C32 1.372(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.397(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(6) . ?
C33 H33 0.9300 . ?
C34 N2 1.349(5) . ?
C34 H34 0.9300 . ?
F1 P1 1.606(3) . ?
F2 P1 1.606(3) . ?
F3 P1 1.587(3) . ?
F4 P1 1.595(3) . ?
F5 P1 1.603(3) . ?
F6 P1 1.600(3) . ?
Ir1 N2 2.047(4) . ?
Ir1 N1 2.047(4) . ?
Ir1 N3 2.127(3) . ?
Ir1 N4 2.132(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B3 C35 58.0(3) . . ?
C1 B3 B9 105.1(4) . . ?
C35 B3 B9 105.2(4) . . ?
C1 B3 B8 104.9(4) . . ?
C35 B3 B8 58.3(3) . . ?
B9 B3 B8 60.3(3) . . ?
C1 B3 B4 58.6(3) . . ?
C35 B3 B4 105.2(4) . . ?
B9 B3 B4 59.8(3) . . ?
B8 B3 B4 107.6(4) . . ?
C1 B3 H1 124.1 . . ?
C35 B3 H1 124.1 . . ?
B9 B3 H1 122.7 . . ?
B8 B3 H1 122.4 . . ?
B4 B3 H1 122.3 . . ?
C35 B8 B12 105.6(4) . . ?
C35 B8 B7 58.4(3) . . ?
B12 B8 B7 60.5(3) . . ?
C35 B8 B9 105.5(4) . . ?
B12 B8 B9 60.7(3) . . ?
B7 B8 B9 108.8(4) . . ?
C35 B8 B3 59.5(3) . . ?
B12 B8 B3 108.3(4) . . ?
B7 B8 B3 108.2(4) . . ?
B9 B8 B3 59.4(3) . . ?
C35 B8 H2 124.2 . . ?
B12 B8 H2 121.7 . . ?
B7 B8 H2 121.3 . . ?
B9 B8 H2 122.0 . . ?
B3 B8 H2 121.5 . . ?
B3 B9 B4 60.8(3) . . ?
B3 B9 B8 60.3(3) . . ?
B4 B9 B8 108.5(4) . . ?
B3 B9 B12 107.8(4) . . ?
B4 B9 B12 107.6(4) . . ?
B8 B9 B12 59.3(3) . . ?
B3 B9 B10 108.5(4) . . ?
B4 B9 B10 59.8(3) . . ?
B8 B9 B10 107.5(4) . . ?
B12 B9 B10 59.9(3) . . ?
B3 B9 H3 121.1 . . ?
B4 B9 H3 121.4 . . ?
B8 B9 H3 121.9 . . ?
B12 B9 H3 122.3 . . ?
B10 B9 H3 121.8 . . ?
C35 B7 B8 58.9(3) . . ?
C35 B7 B6 59.5(3) . . ?
B8 B7 B6 108.2(4) . . ?
C35 B7 B11 105.7(4) . . ?
B8 B7 B11 108.1(4) . . ?
B6 B7 B11 59.6(3) . . ?
C35 B7 B12 105.1(4) . . ?
B8 B7 B12 59.5(3) . . ?
B6 B7 B12 107.9(4) . . ?
B11 B7 B12 60.4(3) . . ?
C35 B7 H4 123.9 . . ?
B8 B7 H4 121.7 . . ?
B6 B7 H4 121.4 . . ?
B11 B7 H4 122.0 . . ?
B12 B7 H4 122.4 . . ?
B6 B11 B5 60.1(3) . . ?
B6 B11 B7 60.0(3) . . ?
B5 B11 B7 108.1(4) . . ?
B6 B11 B12 107.7(4) . . ?
B5 B11 B12 107.7(4) . . ?
B7 B11 B12 59.8(3) . . ?
B6 B11 B10 108.1(4) . . ?
B5 B11 B10 59.9(3) . . ?
B7 B11 B10 108.0(4) . . ?
B12 B11 B10 59.9(3) . . ?
B6 B11 H5 121.7 . . ?
B5 B11 H5 121.8 . . ?
B7 B11 H5 121.7 . . ?
B12 B11 H5 122.0 . . ?
B10 B11 H5 121.7 . . ?
C1 B6 C35 58.3(3) . . ?
C1 B6 B11 105.5(4) . . ?
C35 B6 B11 105.1(4) . . ?
C1 B6 B5 59.0(3) . . ?
C35 B6 B5 105.8(4) . . ?
B11 B6 B5 60.1(3) . . ?
C1 B6 B7 105.2(4) . . ?
C35 B6 B7 58.1(3) . . ?
B11 B6 B7 60.3(3) . . ?
B5 B6 B7 108.3(4) . . ?
C1 B6 H6 123.8 . . ?
C35 B6 H6 124.1 . . ?
B11 B6 H6 122.7 . . ?
B5 B6 H6 121.7 . . ?
B7 B6 H6 122.2 . . ?
B4 B10 B5 60.1(3) . . ?
B4 B10 B12 107.2(4) . . ?
B5 B10 B12 107.4(4) . . ?
B4 B10 B11 107.5(4) . . ?
B5 B10 B11 59.5(3) . . ?
B12 B10 B11 60.0(3) . . ?
B4 B10 B9 59.2(3) . . ?
B5 B10 B9 107.3(4) . . ?
B12 B10 B9 59.8(3) . . ?
B11 B10 B9 107.6(4) . . ?
B4 B10 H7 122.2 . . ?
B5 B10 H7 122.0 . . ?
B12 B10 H7 122.0 . . ?
B11 B10 H7 121.9 . . ?
B9 B10 H7 122.2 . . ?
B8 B12 B7 60.0(3) . . ?
B8 B12 B9 60.0(3) . . ?
B7 B12 B9 107.8(4) . . ?
B8 B12 B10 108.5(4) . . ?
B7 B12 B10 108.1(4) . . ?
B9 B12 B10 60.3(3) . . ?
B8 B12 B11 107.9(4) . . ?
B7 B12 B11 59.7(3) . . ?
B9 B12 B11 108.0(4) . . ?
B10 B12 B11 60.1(3) . . ?
B8 B12 H8 121.6 . . ?
B7 B12 H8 121.9 . . ?
B9 B12 H8 121.7 . . ?
B10 B12 H8 121.4 . . ?
B11 B12 H8 121.9 . . ?
C1 B5 B11 105.1(4) . . ?
C1 B5 B6 58.9(3) . . ?
B11 B5 B6 59.8(3) . . ?
C1 B5 B10 105.3(4) . . ?
B11 B5 B10 60.6(3) . . ?
B6 B5 B10 108.3(4) . . ?
C1 B5 B4 58.9(3) . . ?
B11 B5 B4 108.1(4) . . ?
B6 B5 B4 107.9(4) . . ?
B10 B5 B4 59.8(3) . . ?
C1 B5 H9 124.3 . . ?
B11 B5 H9 122.2 . . ?
B6 B5 H9 121.6 . . ?
B10 B5 H9 122.0 . . ?
B4 B5 H9 121.6 . . ?
C1 B4 B9 105.1(3) . . ?
C1 B4 B10 105.4(3) . . ?
B9 B4 B10 61.0(3) . . ?
C1 B4 B5 58.7(3) . . ?
B9 B4 B5 108.6(4) . . ?
B10 B4 B5 60.1(3) . . ?
C1 B4 B3 59.1(3) . . ?
B9 B4 B3 59.4(3) . . ?
B10 B4 B3 108.4(4) . . ?
B5 B4 B3 108.0(4) . . ?
C1 B4 H10 124.4 . . ?
B9 B4 H10 122.0 . . ?
B10 B4 H10 121.7 . . ?
B5 B4 H10 121.4 . . ?
B3 B4 H10 121.6 . . ?
C3 C1 C35 120.7(3) . . ?
C3 C1 B6 119.6(4) . . ?
C35 C1 B6 61.1(3) . . ?
C3 C1 B5 120.3(4) . . ?
C35 C1 B5 110.6(3) . . ?
B6 C1 B5 62.2(3) . . ?
C3 C1 B4 118.6(4) . . ?
C35 C1 B4 110.5(3) . . ?
B6 C1 B4 113.5(3) . . ?
B5 C1 B4 62.4(3) . . ?
C3 C1 B3 116.5(4) . . ?
C35 C1 B3 61.0(3) . . ?
B6 C1 B3 113.4(3) . . ?
B5 C1 B3 113.7(4) . . ?
B4 C1 B3 62.3(3) . . ?
C35 C2 H2A 109.5 . . ?
C35 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C35 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C7 117.6(4) . . ?
C4 C3 C1 118.3(4) . . ?
C7 C3 C1 124.0(4) . . ?
N3 C4 C3 123.2(4) . . ?
N3 C4 H4A 118.4 . . ?
C3 C4 H4A 118.4 . . ?
N3 C5 C6 120.5(4) . . ?
N3 C5 C8 115.5(4) . . ?
C6 C5 C8 124.0(4) . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C3 119.5(4) . . ?
C6 C7 H7A 120.3 . . ?
C3 C7 H7A 120.3 . . ?
N4 C8 C9 121.8(4) . . ?
N4 C8 C5 114.7(4) . . ?
C9 C8 C5 123.5(4) . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C11 C10 C9 118.7(5) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N4 C12 C11 122.6(4) . . ?
N4 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N1 C13 C14 122.2(4) . . ?
N1 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
N1 C17 C16 119.9(4) . . ?
N1 C17 C18 113.3(4) . . ?
C16 C17 C18 126.7(4) . . ?
C19 C18 C23 118.1(4) . . ?
C19 C18 C17 126.4(4) . . ?
C23 C18 C17 115.4(4) . . ?
C20 C19 F7 117.0(4) . . ?
C20 C19 C18 124.0(4) . . ?
F7 C19 C18 119.0(4) . . ?
C19 C20 C21 116.4(4) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 H20 121.8 . . ?
F8 C21 C22 118.6(4) . . ?
F8 C21 C20 117.4(4) . . ?
C22 C21 C20 124.0(4) . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C18 118.2(4) . . ?
C22 C23 Ir1 127.7(3) . . ?
C18 C23 Ir1 113.8(3) . . ?
C25 C24 C29 118.5(4) . . ?
C25 C24 Ir1 127.1(3) . . ?
C29 C24 Ir1 114.4(3) . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
F9 C26 C25 118.9(4) . . ?
F9 C26 C27 117.8(4) . . ?
C25 C26 C27 123.3(4) . . ?
C28 C27 C26 117.1(4) . . ?
C28 C27 H27 121.5 . . ?
C26 C27 H27 121.5 . . ?
F10 C28 C27 117.1(4) . . ?
F10 C28 C29 119.6(4) . . ?
C27 C28 C29 123.2(4) . . ?
C28 C29 C24 118.4(4) . . ?
C28 C29 C30 126.3(4) . . ?
C24 C29 C30 115.3(4) . . ?
N2 C30 C31 119.4(4) . . ?
N2 C30 C29 113.6(4) . . ?
C31 C30 C29 127.0(4) . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.7(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 118.3(4) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
N2 C34 C33 122.5(4) . . ?
N2 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C2 C35 C1 117.8(4) . . ?
C2 C35 B7 121.8(4) . . ?
C1 C35 B7 110.5(4) . . ?
C2 C35 B8 121.7(4) . . ?
C1 C35 B8 110.4(4) . . ?
B7 C35 B8 62.7(3) . . ?
C2 C35 B6 117.5(4) . . ?
C1 C35 B6 60.6(3) . . ?
B7 C35 B6 62.4(3) . . ?
B8 C35 B6 113.6(4) . . ?
C2 C35 B3 116.8(4) . . ?
C1 C35 B3 61.0(3) . . ?
B7 C35 B3 113.9(4) . . ?
B8 C35 B3 62.3(3) . . ?
B6 C35 B3 112.9(4) . . ?
C23 Ir1 C24 89.48(16) . . ?
C23 Ir1 N2 96.00(15) . . ?
C24 Ir1 N2 80.35(16) . . ?
C23 Ir1 N1 80.85(15) . . ?
C24 Ir1 N1 94.37(16) . . ?
N2 Ir1 N1 173.92(13) . . ?
C23 Ir1 N3 95.22(15) . . ?
C24 Ir1 N3 174.94(15) . . ?
N2 Ir1 N3 97.26(13) . . ?
N1 Ir1 N3 88.23(13) . . ?
C23 Ir1 N4 171.17(15) . . ?
C24 Ir1 N4 99.00(15) . . ?
N2 Ir1 N4 87.87(13) . . ?
N1 Ir1 N4 95.99(14) . . ?
N3 Ir1 N4 76.38(13) . . ?
C13 N1 C17 119.4(4) . . ?
C13 N1 Ir1 124.1(3) . . ?
C17 N1 Ir1 116.5(3) . . ?
C34 N2 C30 119.8(4) . . ?
C34 N2 Ir1 124.0(3) . . ?
C30 N2 Ir1 116.2(3) . . ?
C4 N3 C5 119.6(4) . . ?
C4 N3 Ir1 123.3(3) . . ?
C5 N3 Ir1 117.0(3) . . ?
C12 N4 C8 118.0(4) . . ?
C12 N4 Ir1 125.7(3) . . ?
C8 N4 Ir1 116.2(3) . . ?
F3 P1 F4 90.71(19) . . ?
F3 P1 F6 179.2(2) . . ?
F4 P1 F6 89.91(19) . . ?
F3 P1 F5 90.81(17) . . ?
F4 P1 F5 90.10(17) . . ?
F6 P1 F5 88.74(17) . . ?
F3 P1 F1 90.00(17) . . ?
F4 P1 F1 179.12(19) . . ?
F6 P1 F1 89.38(18) . . ?
F5 P1 F1 89.36(17) . . ?
F3 P1 F2 89.72(19) . . ?
F4 P1 F2 90.03(18) . . ?
F6 P1 F2 90.73(18) . . ?
F5 P1 F2 179.5(2) . . ?
F1 P1 F2 90.51(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B3 B8 C35 36.0(3) . . . . ?
B9 B3 B8 C35 135.1(4) . . . . ?
B4 B3 B8 C35 97.3(4) . . . . ?
C1 B3 B8 B12 -61.6(5) . . . . ?
C35 B3 B8 B12 -97.7(4) . . . . ?
B9 B3 B8 B12 37.5(4) . . . . ?
B4 B3 B8 B12 -0.4(5) . . . . ?
C1 B3 B8 B7 2.4(5) . . . . ?
C35 B3 B8 B7 -33.6(4) . . . . ?
B9 B3 B8 B7 101.5(4) . . . . ?
B4 B3 B8 B7 63.7(5) . . . . ?
C1 B3 B8 B9 -99.1(4) . . . . ?
C35 B3 B8 B9 -135.1(4) . . . . ?
B4 B3 B8 B9 -37.9(4) . . . . ?
C1 B3 B9 B4 -38.6(3) . . . . ?
C35 B3 B9 B4 -98.9(4) . . . . ?
B8 B3 B9 B4 -137.4(4) . . . . ?
C1 B3 B9 B8 98.8(4) . . . . ?
C35 B3 B9 B8 38.4(3) . . . . ?
B4 B3 B9 B8 137.4(4) . . . . ?
C1 B3 B9 B12 62.0(4) . . . . ?
C35 B3 B9 B12 1.7(5) . . . . ?
B8 B3 B9 B12 -36.7(4) . . . . ?
B4 B3 B9 B12 100.7(4) . . . . ?
C1 B3 B9 B10 -1.3(5) . . . . ?
C35 B3 B9 B10 -61.6(4) . . . . ?
B8 B3 B9 B10 -100.1(4) . . . . ?
B4 B3 B9 B10 37.3(4) . . . . ?
C35 B8 B9 B3 -39.1(3) . . . . ?
B12 B8 B9 B3 -138.5(4) . . . . ?
B7 B8 B9 B3 -100.4(4) . . . . ?
C35 B8 B9 B4 -0.5(5) . . . . ?
B12 B8 B9 B4 -100.0(4) . . . . ?
B7 B8 B9 B4 -61.9(5) . . . . ?
B3 B8 B9 B4 38.6(4) . . . . ?
C35 B8 B9 B12 99.4(4) . . . . ?
B7 B8 B9 B12 38.1(4) . . . . ?
B3 B8 B9 B12 138.5(4) . . . . ?
C35 B8 B9 B10 62.6(4) . . . . ?
B12 B8 B9 B10 -36.8(4) . . . . ?
B7 B8 B9 B10 1.3(5) . . . . ?
B3 B8 B9 B10 101.7(4) . . . . ?
B12 B8 B7 C35 135.2(4) . . . . ?
B9 B8 B7 C35 97.0(4) . . . . ?
B3 B8 B7 C35 34.0(3) . . . . ?
C35 B8 B7 B6 -34.7(3) . . . . ?
B12 B8 B7 B6 100.5(4) . . . . ?
B9 B8 B7 B6 62.3(5) . . . . ?
B3 B8 B7 B6 -0.7(5) . . . . ?
C35 B8 B7 B11 -97.8(4) . . . . ?
B12 B8 B7 B11 37.4(4) . . . . ?
B9 B8 B7 B11 -0.8(5) . . . . ?
B3 B8 B7 B11 -63.8(5) . . . . ?
C35 B8 B7 B12 -135.2(4) . . . . ?
B9 B8 B7 B12 -38.2(3) . . . . ?
B3 B8 B7 B12 -101.2(4) . . . . ?
C35 B7 B11 B6 39.2(4) . . . . ?
B8 B7 B11 B6 100.9(4) . . . . ?
B12 B7 B11 B6 137.9(4) . . . . ?
C35 B7 B11 B5 1.6(5) . . . . ?
B8 B7 B11 B5 63.4(5) . . . . ?
B6 B7 B11 B5 -37.5(4) . . . . ?
B12 B7 B11 B5 100.3(4) . . . . ?
C35 B7 B11 B12 -98.7(4) . . . . ?
B8 B7 B11 B12 -37.0(4) . . . . ?
B6 B7 B11 B12 -137.9(4) . . . . ?
C35 B7 B11 B10 -61.8(5) . . . . ?
B8 B7 B11 B10 0.0(5) . . . . ?
B6 B7 B11 B10 -100.9(4) . . . . ?
B12 B7 B11 B10 37.0(3) . . . . ?
B5 B11 B6 C1 39.1(3) . . . . ?
B7 B11 B6 C1 -99.0(4) . . . . ?
B12 B11 B6 C1 -61.5(5) . . . . ?
B10 B11 B6 C1 1.8(5) . . . . ?
B5 B11 B6 C35 99.8(4) . . . . ?
B7 B11 B6 C35 -38.3(4) . . . . ?
B12 B11 B6 C35 -0.8(5) . . . . ?
B10 B11 B6 C35 62.5(5) . . . . ?
B7 B11 B6 B5 -138.1(4) . . . . ?
B12 B11 B6 B5 -100.6(4) . . . . ?
B10 B11 B6 B5 -37.3(4) . . . . ?
B5 B11 B6 B7 138.1(4) . . . . ?
B12 B11 B6 B7 37.5(4) . . . . ?
B10 B11 B6 B7 100.8(4) . . . . ?
C35 B7 B6 C1 -35.8(3) . . . . ?
B8 B7 B6 C1 -1.3(5) . . . . ?
B11 B7 B6 C1 99.4(4) . . . . ?
B12 B7 B6 C1 61.6(5) . . . . ?
B8 B7 B6 C35 34.5(4) . . . . ?
B11 B7 B6 C35 135.2(4) . . . . ?
B12 B7 B6 C35 97.4(4) . . . . ?
C35 B7 B6 B11 -135.2(4) . . . . ?
B8 B7 B6 B11 -100.7(4) . . . . ?
B12 B7 B6 B11 -37.8(4) . . . . ?
C35 B7 B6 B5 -97.6(4) . . . . ?
B8 B7 B6 B5 -63.1(5) . . . . ?
B11 B7 B6 B5 37.6(4) . . . . ?
B12 B7 B6 B5 -0.2(5) . . . . ?
B6 B11 B10 B4 -0.3(5) . . . . ?
B5 B11 B10 B4 -37.6(4) . . . . ?
B7 B11 B10 B4 63.2(5) . . . . ?
B12 B11 B10 B4 100.1(4) . . . . ?
B6 B11 B10 B5 37.4(4) . . . . ?
B7 B11 B10 B5 100.9(4) . . . . ?
B12 B11 B10 B5 137.8(4) . . . . ?
B6 B11 B10 B12 -100.4(4) . . . . ?
B5 B11 B10 B12 -137.8(4) . . . . ?
B7 B11 B10 B12 -36.9(3) . . . . ?
B6 B11 B10 B9 -62.7(5) . . . . ?
B5 B11 B10 B9 -100.1(4) . . . . ?
B7 B11 B10 B9 0.8(5) . . . . ?
B12 B11 B10 B9 37.7(3) . . . . ?
B3 B9 B10 B4 -37.8(4) . . . . ?
B8 B9 B10 B4 -101.6(4) . . . . ?
B12 B9 B10 B4 -138.1(4) . . . . ?
B3 B9 B10 B5 -0.2(5) . . . . ?
B4 B9 B10 B5 37.6(3) . . . . ?
B8 B9 B10 B5 -64.0(4) . . . . ?
B12 B9 B10 B5 -100.5(4) . . . . ?
B3 B9 B10 B12 100.3(4) . . . . ?
B4 B9 B10 B12 138.1(4) . . . . ?
B8 B9 B10 B12 36.5(4) . . . . ?
B3 B9 B10 B11 62.5(5) . . . . ?
B4 B9 B10 B11 100.3(4) . . . . ?
B8 B9 B10 B11 -1.3(5) . . . . ?
B12 B9 B10 B11 -37.8(3) . . . . ?
C35 B8 B12 B7 38.5(3) . . . . ?
B9 B8 B12 B7 137.9(4) . . . . ?
B3 B8 B12 B7 101.0(4) . . . . ?
C35 B8 B12 B9 -99.3(4) . . . . ?
B7 B8 B12 B9 -137.9(4) . . . . ?
B3 B8 B12 B9 -36.9(4) . . . . ?
C35 B8 B12 B10 -62.1(5) . . . . ?
B7 B8 B12 B10 -100.6(4) . . . . ?
B9 B8 B12 B10 37.2(4) . . . . ?
B3 B8 B12 B10 0.3(5) . . . . ?
C35 B8 B12 B11 1.5(5) . . . . ?
B7 B8 B12 B11 -37.0(4) . . . . ?
B9 B8 B12 B11 100.8(4) . . . . ?
B3 B8 B12 B11 63.9(5) . . . . ?
C35 B7 B12 B8 -38.7(4) . . . . ?
B6 B7 B12 B8 -101.0(4) . . . . ?
B11 B7 B12 B8 -138.4(4) . . . . ?
C35 B7 B12 B9 -1.0(5) . . . . ?
B8 B7 B12 B9 37.6(4) . . . . ?
B6 B7 B12 B9 -63.4(5) . . . . ?
B11 B7 B12 B9 -100.8(4) . . . . ?
C35 B7 B12 B10 62.7(5) . . . . ?
B8 B7 B12 B10 101.4(4) . . . . ?
B6 B7 B12 B10 0.4(5) . . . . ?
B11 B7 B12 B10 -37.0(4) . . . . ?
C35 B7 B12 B11 99.8(4) . . . . ?
B8 B7 B12 B11 138.4(4) . . . . ?
B6 B7 B12 B11 37.5(4) . . . . ?
B3 B9 B12 B8 37.2(4) . . . . ?
B4 B9 B12 B8 101.4(4) . . . . ?
B10 B9 B12 B8 138.7(4) . . . . ?
B3 B9 B12 B7 -0.4(5) . . . . ?
B4 B9 B12 B7 63.8(5) . . . . ?
B8 B9 B12 B7 -37.6(4) . . . . ?
B10 B9 B12 B7 101.0(4) . . . . ?
B3 B9 B12 B10 -101.5(4) . . . . ?
B4 B9 B12 B10 -37.3(3) . . . . ?
B8 B9 B12 B10 -138.7(4) . . . . ?
B3 B9 B12 B11 -63.6(5) . . . . ?
B4 B9 B12 B11 0.6(5) . . . . ?
B8 B9 B12 B11 -100.8(4) . . . . ?
B10 B9 B12 B11 37.9(4) . . . . ?
B4 B10 B12 B8 -0.2(5) . . . . ?
B5 B10 B12 B8 63.1(5) . . . . ?
B11 B10 B12 B8 100.5(4) . . . . ?
B9 B10 B12 B8 -37.1(4) . . . . ?
B4 B10 B12 B7 -63.7(5) . . . . ?
B5 B10 B12 B7 -0.4(5) . . . . ?
B11 B10 B12 B7 36.9(4) . . . . ?
B9 B10 B12 B7 -100.7(4) . . . . ?
B4 B10 B12 B9 36.9(3) . . . . ?
B5 B10 B12 B9 100.2(4) . . . . ?
B11 B10 B12 B9 137.6(4) . . . . ?
B4 B10 B12 B11 -100.6(4) . . . . ?
B5 B10 B12 B11 -37.4(4) . . . . ?
B9 B10 B12 B11 -137.6(4) . . . . ?
B6 B11 B12 B8 -0.4(5) . . . . ?
B5 B11 B12 B8 -63.9(5) . . . . ?
B7 B11 B12 B8 37.2(4) . . . . ?
B10 B11 B12 B8 -101.5(4) . . . . ?
B6 B11 B12 B7 -37.6(4) . . . . ?
B5 B11 B12 B7 -101.0(4) . . . . ?
B10 B11 B12 B7 -138.6(4) . . . . ?
B6 B11 B12 B9 63.0(5) . . . . ?
B5 B11 B12 B9 -0.4(5) . . . . ?
B7 B11 B12 B9 100.6(4) . . . . ?
B10 B11 B12 B9 -38.0(4) . . . . ?
B6 B11 B12 B10 101.1(4) . . . . ?
B5 B11 B12 B10 37.6(4) . . . . ?
B7 B11 B12 B10 138.6(4) . . . . ?
B6 B11 B5 C1 -39.0(3) . . . . ?
B7 B11 B5 C1 -1.5(5) . . . . ?
B12 B11 B5 C1 61.7(5) . . . . ?
B10 B11 B5 C1 99.3(4) . . . . ?
B7 B11 B5 B6 37.5(4) . . . . ?
B12 B11 B5 B6 100.7(4) . . . . ?
B10 B11 B5 B6 138.3(4) . . . . ?
B6 B11 B5 B10 -138.3(4) . . . . ?
B7 B11 B5 B10 -100.8(4) . . . . ?
B12 B11 B5 B10 -37.6(4) . . . . ?
B6 B11 B5 B4 -100.6(4) . . . . ?
B7 B11 B5 B4 -63.1(5) . . . . ?
B12 B11 B5 B4 0.1(5) . . . . ?
B10 B11 B5 B4 37.7(3) . . . . ?
C35 B6 B5 C1 36.2(3) . . . . ?
B11 B6 B5 C1 134.8(4) . . . . ?
B7 B6 B5 C1 97.1(4) . . . . ?
C1 B6 B5 B11 -134.8(4) . . . . ?
C35 B6 B5 B11 -98.7(4) . . . . ?
B7 B6 B5 B11 -37.7(4) . . . . ?
C1 B6 B5 B10 -97.2(4) . . . . ?
C35 B6 B5 B10 -61.0(4) . . . . ?
B11 B6 B5 B10 37.6(4) . . . . ?
B7 B6 B5 B10 -0.1(5) . . . . ?
C1 B6 B5 B4 -33.9(3) . . . . ?
C35 B6 B5 B4 2.2(5) . . . . ?
B11 B6 B5 B4 100.9(4) . . . . ?
B7 B6 B5 B4 63.2(5) . . . . ?
B4 B10 B5 C1 38.8(3) . . . . ?
B12 B10 B5 C1 -61.4(4) . . . . ?
B11 B10 B5 C1 -99.0(4) . . . . ?
B9 B10 B5 C1 1.6(5) . . . . ?
B4 B10 B5 B11 137.8(4) . . . . ?
B12 B10 B5 B11 37.6(4) . . . . ?
B9 B10 B5 B11 100.6(4) . . . . ?
B4 B10 B5 B6 100.5(4) . . . . ?
B12 B10 B5 B6 0.3(5) . . . . ?
B11 B10 B5 B6 -37.3(4) . . . . ?
B9 B10 B5 B6 63.3(5) . . . . ?
B12 B10 B5 B4 -100.2(4) . . . . ?
B11 B10 B5 B4 -137.8(4) . . . . ?
B9 B10 B5 B4 -37.2(3) . . . . ?
B3 B9 B4 C1 38.8(3) . . . . ?
B8 B9 B4 C1 0.5(5) . . . . ?
B12 B9 B4 C1 -62.1(4) . . . . ?
B10 B9 B4 C1 -99.5(4) . . . . ?
B3 B9 B4 B10 138.3(4) . . . . ?
B8 B9 B4 B10 100.0(4) . . . . ?
B12 B9 B4 B10 37.3(3) . . . . ?
B3 B9 B4 B5 100.4(4) . . . . ?
B8 B9 B4 B5 62.1(5) . . . . ?
B12 B9 B4 B5 -0.6(5) . . . . ?
B10 B9 B4 B5 -37.9(3) . . . . ?
B8 B9 B4 B3 -38.3(4) . . . . ?
B12 B9 B4 B3 -101.0(4) . . . . ?
B10 B9 B4 B3 -138.3(4) . . . . ?
B5 B10 B4 C1 -38.7(3) . . . . ?
B12 B10 B4 C1 61.9(4) . . . . ?
B11 B10 B4 C1 -1.4(5) . . . . ?
B9 B10 B4 C1 99.0(4) . . . . ?
B5 B10 B4 B9 -137.8(4) . . . . ?
B12 B10 B4 B9 -37.2(4) . . . . ?
B11 B10 B4 B9 -100.4(4) . . . . ?
B12 B10 B4 B5 100.6(4) . . . . ?
B11 B10 B4 B5 37.4(4) . . . . ?
B9 B10 B4 B5 137.8(4) . . . . ?
B5 B10 B4 B3 -100.7(4) . . . . ?
B12 B10 B4 B3 -0.1(5) . . . . ?
B11 B10 B4 B3 -63.3(5) . . . . ?
B9 B10 B4 B3 37.1(4) . . . . ?
B11 B5 B4 C1 97.1(4) . . . . ?
B6 B5 B4 C1 33.9(3) . . . . ?
B10 B5 B4 C1 135.1(4) . . . . ?
C1 B5 B4 B9 -96.8(4) . . . . ?
B11 B5 B4 B9 0.3(5) . . . . ?
B6 B5 B4 B9 -62.8(4) . . . . ?
B10 B5 B4 B9 38.3(3) . . . . ?
C1 B5 B4 B10 -135.1(4) . . . . ?
B11 B5 B4 B10 -38.0(4) . . . . ?
B6 B5 B4 B10 -101.2(4) . . . . ?
C1 B5 B4 B3 -33.8(3) . . . . ?
B11 B5 B4 B3 63.3(4) . . . . ?
B6 B5 B4 B3 0.1(5) . . . . ?
B10 B5 B4 B3 101.3(4) . . . . ?
C35 B3 B4 C1 -36.1(3) . . . . ?
B9 B3 B4 C1 -135.1(4) . . . . ?
B8 B3 B4 C1 -97.0(4) . . . . ?
C1 B3 B4 B9 135.1(4) . . . . ?
C35 B3 B4 B9 99.0(4) . . . . ?
B8 B3 B4 B9 38.1(4) . . . . ?
C1 B3 B4 B10 97.3(4) . . . . ?
C35 B3 B4 B10 61.2(4) . . . . ?
B9 B3 B4 B10 -37.8(4) . . . . ?
B8 B3 B4 B10 0.3(5) . . . . ?
C1 B3 B4 B5 33.7(3) . . . . ?
C35 B3 B4 B5 -2.4(5) . . . . ?
B9 B3 B4 B5 -101.4(4) . . . . ?
B8 B3 B4 B5 -63.3(5) . . . . ?
C35 B6 C1 C3 110.9(4) . . . . ?
B11 B6 C1 C3 -150.6(4) . . . . ?
B5 B6 C1 C3 -110.9(4) . . . . ?
B7 B6 C1 C3 146.6(4) . . . . ?
B11 B6 C1 C35 98.5(4) . . . . ?
B5 B6 C1 C35 138.1(4) . . . . ?
B7 B6 C1 C35 35.7(3) . . . . ?
C35 B6 C1 B5 -138.1(4) . . . . ?
B11 B6 C1 B5 -39.6(4) . . . . ?
B7 B6 C1 B5 -102.4(4) . . . . ?
C35 B6 C1 B4 -101.3(4) . . . . ?
B11 B6 C1 B4 -2.8(5) . . . . ?
B5 B6 C1 B4 36.8(4) . . . . ?
B7 B6 C1 B4 -65.6(5) . . . . ?
C35 B6 C1 B3 -32.6(3) . . . . ?
B11 B6 C1 B3 65.9(5) . . . . ?
B5 B6 C1 B3 105.5(4) . . . . ?
B7 B6 C1 B3 3.1(5) . . . . ?
B11 B5 C1 C3 149.1(4) . . . . ?
B6 B5 C1 C3 109.7(4) . . . . ?
B10 B5 C1 C3 -147.9(4) . . . . ?
B4 B5 C1 C3 -108.6(4) . . . . ?
B11 B5 C1 C35 0.8(5) . . . . ?
B6 B5 C1 C35 -38.6(4) . . . . ?
B10 B5 C1 C35 63.8(4) . . . . ?
B4 B5 C1 C35 103.0(4) . . . . ?
B11 B5 C1 B6 39.4(3) . . . . ?
B10 B5 C1 B6 102.4(4) . . . . ?
B4 B5 C1 B6 141.7(4) . . . . ?
B11 B5 C1 B4 -102.3(4) . . . . ?
B6 B5 C1 B4 -141.7(4) . . . . ?
B10 B5 C1 B4 -39.3(3) . . . . ?
B11 B5 C1 B3 -65.6(5) . . . . ?
B6 B5 C1 B3 -105.0(4) . . . . ?
B10 B5 C1 B3 -2.6(5) . . . . ?
B4 B5 C1 B3 36.7(4) . . . . ?
B9 B4 C1 C3 -145.8(4) . . . . ?
B10 B4 C1 C3 150.8(4) . . . . ?
B5 B4 C1 C3 111.4(4) . . . . ?
B3 B4 C1 C3 -106.7(4) . . . . ?
B9 B4 C1 C35 -0.3(5) . . . . ?
B10 B4 C1 C35 -63.8(4) . . . . ?
B5 B4 C1 C35 -103.2(4) . . . . ?
B3 B4 C1 C35 38.7(3) . . . . ?
B9 B4 C1 B6 66.1(4) . . . . ?
B10 B4 C1 B6 2.7(5) . . . . ?
B5 B4 C1 B6 -36.7(4) . . . . ?
B3 B4 C1 B6 105.1(4) . . . . ?
B9 B4 C1 B5 102.9(4) . . . . ?
B10 B4 C1 B5 39.4(3) . . . . ?
B3 B4 C1 B5 141.9(4) . . . . ?
B9 B4 C1 B3 -39.0(3) . . . . ?
B10 B4 C1 B3 -102.5(4) . . . . ?
B5 B4 C1 B3 -141.9(4) . . . . ?
C35 B3 C1 C3 -112.1(4) . . . . ?
B9 B3 C1 C3 149.2(4) . . . . ?
B8 B3 C1 C3 -148.2(4) . . . . ?
B4 B3 C1 C3 110.0(4) . . . . ?
B9 B3 C1 C35 -98.8(4) . . . . ?
B8 B3 C1 C35 -36.1(3) . . . . ?
B4 B3 C1 C35 -137.9(4) . . . . ?
C35 B3 C1 B6 32.7(4) . . . . ?
B9 B3 C1 B6 -66.1(5) . . . . ?
B8 B3 C1 B6 -3.5(5) . . . . ?
B4 B3 C1 B6 -105.3(4) . . . . ?
C35 B3 C1 B5 101.3(4) . . . . ?
B9 B3 C1 B5 2.5(5) . . . . ?
B8 B3 C1 B5 65.1(4) . . . . ?
B4 B3 C1 B5 -36.7(4) . . . . ?
C35 B3 C1 B4 137.9(4) . . . . ?
B9 B3 C1 B4 39.2(3) . . . . ?
B8 B3 C1 B4 101.8(4) . . . . ?
C35 C1 C3 C4 -106.7(5) . . . . ?
B6 C1 C3 C4 -178.7(4) . . . . ?
B5 C1 C3 C4 108.1(5) . . . . ?
B4 C1 C3 C4 35.1(6) . . . . ?
B3 C1 C3 C4 -36.2(5) . . . . ?
C35 C1 C3 C7 77.5(6) . . . . ?
B6 C1 C3 C7 5.6(6) . . . . ?
B5 C1 C3 C7 -67.6(6) . . . . ?
B4 C1 C3 C7 -140.6(4) . . . . ?
B3 C1 C3 C7 148.0(4) . . . . ?
C7 C3 C4 N3 1.0(6) . . . . ?
C1 C3 C4 N3 -175.0(4) . . . . ?
N3 C5 C6 C7 0.4(6) . . . . ?
C8 C5 C6 C7 -177.6(4) . . . . ?
C5 C6 C7 C3 -1.1(6) . . . . ?
C4 C3 C7 C6 0.4(6) . . . . ?
C1 C3 C7 C6 176.1(4) . . . . ?
N3 C5 C8 N4 -6.4(6) . . . . ?
C6 C5 C8 N4 171.8(4) . . . . ?
N3 C5 C8 C9 175.0(4) . . . . ?
C6 C5 C8 C9 -6.8(7) . . . . ?
N4 C8 C9 C10 -2.5(7) . . . . ?
C5 C8 C9 C10 176.0(5) . . . . ?
C8 C9 C10 C11 1.8(8) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C10 C11 C12 N4 -1.0(8) . . . . ?
N1 C13 C14 C15 2.1(7) . . . . ?
C13 C14 C15 C16 -1.8(7) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 N1 2.4(6) . . . . ?
C15 C16 C17 C18 -177.5(4) . . . . ?
N1 C17 C18 C19 -171.3(4) . . . . ?
C16 C17 C18 C19 8.6(7) . . . . ?
N1 C17 C18 C23 4.7(5) . . . . ?
C16 C17 C18 C23 -175.4(4) . . . . ?
C23 C18 C19 C20 -0.5(7) . . . . ?
C17 C18 C19 C20 175.4(4) . . . . ?
C23 C18 C19 F7 179.8(4) . . . . ?
C17 C18 C19 F7 -4.3(7) . . . . ?
F7 C19 C20 C21 -179.4(4) . . . . ?
C18 C19 C20 C21 0.8(7) . . . . ?
C19 C20 C21 F8 179.6(4) . . . . ?
C19 C20 C21 C22 -0.5(7) . . . . ?
F8 C21 C22 C23 179.8(4) . . . . ?
C20 C21 C22 C23 -0.1(7) . . . . ?
C21 C22 C23 C18 0.5(6) . . . . ?
C21 C22 C23 Ir1 -172.7(3) . . . . ?
C19 C18 C23 C22 -0.2(6) . . . . ?
C17 C18 C23 C22 -176.5(4) . . . . ?
C19 C18 C23 Ir1 173.9(3) . . . . ?
C17 C18 C23 Ir1 -2.4(5) . . . . ?
C29 C24 C25 C26 0.8(6) . . . . ?
Ir1 C24 C25 C26 -178.4(3) . . . . ?
C24 C25 C26 F9 -178.7(4) . . . . ?
C24 C25 C26 C27 1.5(7) . . . . ?
F9 C26 C27 C28 179.1(4) . . . . ?
C25 C26 C27 C28 -1.1(7) . . . . ?
C26 C27 C28 F10 177.4(4) . . . . ?
C26 C27 C28 C29 -1.8(7) . . . . ?
F10 C28 C29 C24 -175.2(4) . . . . ?
C27 C28 C29 C24 4.0(6) . . . . ?
F10 C28 C29 C30 4.2(6) . . . . ?
C27 C28 C29 C30 -176.6(4) . . . . ?
C25 C24 C29 C28 -3.4(6) . . . . ?
Ir1 C24 C29 C28 175.9(3) . . . . ?
C25 C24 C29 C30 177.2(4) . . . . ?
Ir1 C24 C29 C30 -3.6(5) . . . . ?
C28 C29 C30 N2 -178.4(4) . . . . ?
C24 C29 C30 N2 1.0(5) . . . . ?
C28 C29 C30 C31 2.9(7) . . . . ?
C24 C29 C30 C31 -177.7(4) . . . . ?
N2 C30 C31 C32 -0.4(6) . . . . ?
C29 C30 C31 C32 178.3(4) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
C31 C32 C33 C34 -0.5(7) . . . . ?
C32 C33 C34 N2 0.5(7) . . . . ?
C3 C1 C35 C2 -1.6(7) . . . . ?
B6 C1 C35 C2 107.6(5) . . . . ?
B5 C1 C35 C2 146.6(4) . . . . ?
B4 C1 C35 C2 -146.2(4) . . . . ?
B3 C1 C35 C2 -106.9(5) . . . . ?
C3 C1 C35 B7 -148.0(4) . . . . ?
B6 C1 C35 B7 -38.9(4) . . . . ?
B5 C1 C35 B7 0.2(5) . . . . ?
B4 C1 C35 B7 67.4(5) . . . . ?
B3 C1 C35 B7 106.7(4) . . . . ?
C3 C1 C35 B8 144.6(4) . . . . ?
B6 C1 C35 B8 -106.3(4) . . . . ?
B5 C1 C35 B8 -67.2(5) . . . . ?
B4 C1 C35 B8 0.0(5) . . . . ?
B3 C1 C35 B8 39.3(4) . . . . ?
C3 C1 C35 B6 -109.1(4) . . . . ?
B5 C1 C35 B6 39.1(4) . . . . ?
B4 C1 C35 B6 106.2(4) . . . . ?
B3 C1 C35 B6 145.5(4) . . . . ?
C3 C1 C35 B3 105.3(4) . . . . ?
B6 C1 C35 B3 -145.5(4) . . . . ?
B5 C1 C35 B3 -106.5(4) . . . . ?
B4 C1 C35 B3 -39.3(3) . . . . ?
B8 B7 C35 C2 112.1(5) . . . . ?
B6 B7 C35 C2 -106.8(5) . . . . ?
B11 B7 C35 C2 -146.0(5) . . . . ?
B12 B7 C35 C2 151.1(5) . . . . ?
B8 B7 C35 C1 -103.0(4) . . . . ?
B6 B7 C35 C1 38.1(3) . . . . ?
B11 B7 C35 C1 -1.1(5) . . . . ?
B12 B7 C35 C1 -64.1(5) . . . . ?
B6 B7 C35 B8 141.1(4) . . . . ?
B11 B7 C35 B8 101.9(4) . . . . ?
B12 B7 C35 B8 38.9(4) . . . . ?
B8 B7 C35 B6 -141.1(4) . . . . ?
B11 B7 C35 B6 -39.2(4) . . . . ?
B12 B7 C35 B6 -102.2(4) . . . . ?
B8 B7 C35 B3 -36.7(4) . . . . ?
B6 B7 C35 B3 104.4(4) . . . . ?
B11 B7 C35 B3 65.2(5) . . . . ?
B12 B7 C35 B3 2.3(5) . . . . ?
B12 B8 C35 C2 -151.7(4) . . . . ?
B7 B8 C35 C2 -112.2(5) . . . . ?
B9 B8 C35 C2 145.0(4) . . . . ?
B3 B8 C35 C2 105.9(5) . . . . ?
B12 B8 C35 C1 63.7(5) . . . . ?
B7 B8 C35 C1 103.2(4) . . . . ?
B9 B8 C35 C1 0.4(5) . . . . ?
B3 B8 C35 C1 -38.7(4) . . . . ?
B12 B8 C35 B7 -39.5(4) . . . . ?
B9 B8 C35 B7 -102.8(4) . . . . ?
B3 B8 C35 B7 -141.9(4) . . . . ?
B12 B8 C35 B6 -2.2(5) . . . . ?
B7 B8 C35 B6 37.4(4) . . . . ?
B9 B8 C35 B6 -65.5(5) . . . . ?
B3 B8 C35 B6 -104.5(4) . . . . ?
B12 B8 C35 B3 102.4(4) . . . . ?
B7 B8 C35 B3 141.9(4) . . . . ?
B9 B8 C35 B3 39.1(4) . . . . ?
C1 B6 C35 C2 -108.1(4) . . . . ?
B11 B6 C35 C2 152.8(4) . . . . ?
B5 B6 C35 C2 -144.5(4) . . . . ?
B7 B6 C35 C2 113.5(5) . . . . ?
B11 B6 C35 C1 -99.1(4) . . . . ?
B5 B6 C35 C1 -36.5(3) . . . . ?
B7 B6 C35 C1 -138.5(4) . . . . ?
C1 B6 C35 B7 138.5(4) . . . . ?
B11 B6 C35 B7 39.4(4) . . . . ?
B5 B6 C35 B7 102.0(4) . . . . ?
C1 B6 C35 B8 101.0(4) . . . . ?
B11 B6 C35 B8 1.9(5) . . . . ?
B5 B6 C35 B8 64.5(5) . . . . ?
B7 B6 C35 B8 -37.5(4) . . . . ?
C1 B6 C35 B3 32.5(3) . . . . ?
B11 B6 C35 B3 -66.6(4) . . . . ?
B5 B6 C35 B3 -4.0(5) . . . . ?
B7 B6 C35 B3 -106.0(4) . . . . ?
C1 B3 C35 C2 108.5(4) . . . . ?
B9 B3 C35 C2 -153.0(4) . . . . ?
B8 B3 C35 C2 -113.6(4) . . . . ?
B4 B3 C35 C2 144.9(4) . . . . ?
B9 B3 C35 C1 98.5(4) . . . . ?
B8 B3 C35 C1 137.9(4) . . . . ?
B4 B3 C35 C1 36.3(3) . . . . ?
C1 B3 C35 B7 -101.1(4) . . . . ?
B9 B3 C35 B7 -2.6(5) . . . . ?
B8 B3 C35 B7 36.8(4) . . . . ?
B4 B3 C35 B7 -64.7(5) . . . . ?
C1 B3 C35 B8 -137.9(4) . . . . ?
B9 B3 C35 B8 -39.4(4) . . . . ?
B4 B3 C35 B8 -101.6(4) . . . . ?
C1 B3 C35 B6 -32.3(3) . . . . ?
B9 B3 C35 B6 66.2(4) . . . . ?
B8 B3 C35 B6 105.6(4) . . . . ?
B4 B3 C35 B6 4.0(5) . . . . ?
C22 C23 Ir1 C24 -92.1(4) . . . . ?
C18 C23 Ir1 C24 94.4(3) . . . . ?
C22 C23 Ir1 N2 -11.9(4) . . . . ?
C18 C23 Ir1 N2 174.6(3) . . . . ?
C22 C23 Ir1 N1 173.3(4) . . . . ?
C18 C23 Ir1 N1 -0.1(3) . . . . ?
C22 C23 Ir1 N3 86.0(4) . . . . ?
C18 C23 Ir1 N3 -87.5(3) . . . . ?
C22 C23 Ir1 N4 103.7(10) . . . . ?
C18 C23 Ir1 N4 -69.7(10) . . . . ?
C25 C24 Ir1 C23 -81.1(4) . . . . ?
C29 C24 Ir1 C23 99.7(3) . . . . ?
C25 C24 Ir1 N2 -177.3(4) . . . . ?
C29 C24 Ir1 N2 3.5(3) . . . . ?
C25 C24 Ir1 N1 -0.3(4) . . . . ?
C29 C24 Ir1 N1 -179.5(3) . . . . ?
C25 C24 Ir1 N3 120.4(16) . . . . ?
C29 C24 Ir1 N3 -58.7(18) . . . . ?
C25 C24 Ir1 N4 96.4(4) . . . . ?
C29 C24 Ir1 N4 -82.7(3) . . . . ?
C14 C13 N1 C17 -0.1(6) . . . . ?
C14 C13 N1 Ir1 -177.3(3) . . . . ?
C16 C17 N1 C13 -2.2(6) . . . . ?
C18 C17 N1 C13 177.7(4) . . . . ?
C16 C17 N1 Ir1 175.3(3) . . . . ?
C18 C17 N1 Ir1 -4.8(4) . . . . ?
C23 Ir1 N1 C13 -179.9(4) . . . . ?
C24 Ir1 N1 C13 91.4(3) . . . . ?
N2 Ir1 N1 C13 121.0(12) . . . . ?
N3 Ir1 N1 C13 -84.3(3) . . . . ?
N4 Ir1 N1 C13 -8.2(3) . . . . ?
C23 Ir1 N1 C17 2.8(3) . . . . ?
C24 Ir1 N1 C17 -85.9(3) . . . . ?
N2 Ir1 N1 C17 -56.3(14) . . . . ?
N3 Ir1 N1 C17 98.4(3) . . . . ?
N4 Ir1 N1 C17 174.5(3) . . . . ?
C33 C34 N2 C30 -0.4(6) . . . . ?
C33 C34 N2 Ir1 179.0(3) . . . . ?
C31 C30 N2 C34 0.3(6) . . . . ?
C29 C30 N2 C34 -178.6(4) . . . . ?
C31 C30 N2 Ir1 -179.2(3) . . . . ?
C29 C30 N2 Ir1 2.0(4) . . . . ?
C23 Ir1 N2 C34 89.0(3) . . . . ?
C24 Ir1 N2 C34 177.5(4) . . . . ?
N1 Ir1 N2 C34 147.5(11) . . . . ?
N3 Ir1 N2 C34 -7.0(3) . . . . ?
N4 Ir1 N2 C34 -83.0(3) . . . . ?
C23 Ir1 N2 C30 -91.5(3) . . . . ?
C24 Ir1 N2 C30 -3.1(3) . . . . ?
N1 Ir1 N2 C30 -33.1(14) . . . . ?
N3 Ir1 N2 C30 172.4(3) . . . . ?
N4 Ir1 N2 C30 96.4(3) . . . . ?
C3 C4 N3 C5 -1.7(6) . . . . ?
C3 C4 N3 Ir1 173.2(3) . . . . ?
C6 C5 N3 C4 0.9(6) . . . . ?
C8 C5 N3 C4 179.2(4) . . . . ?
C6 C5 N3 Ir1 -174.3(3) . . . . ?
C8 C5 N3 Ir1 3.9(5) . . . . ?
C23 Ir1 N3 C4 1.5(3) . . . . ?
C24 Ir1 N3 C4 159.9(16) . . . . ?
N2 Ir1 N3 C4 98.3(3) . . . . ?
N1 Ir1 N3 C4 -79.1(3) . . . . ?
N4 Ir1 N3 C4 -175.7(3) . . . . ?
C23 Ir1 N3 C5 176.6(3) . . . . ?
C24 Ir1 N3 C5 -25.1(18) . . . . ?
N2 Ir1 N3 C5 -86.7(3) . . . . ?
N1 Ir1 N3 C5 95.9(3) . . . . ?
N4 Ir1 N3 C5 -0.7(3) . . . . ?
C11 C12 N4 C8 0.4(7) . . . . ?
C11 C12 N4 Ir1 177.0(4) . . . . ?
C9 C8 N4 C12 1.3(6) . . . . ?
C5 C8 N4 C12 -177.3(4) . . . . ?
C9 C8 N4 Ir1 -175.6(3) . . . . ?
C5 C8 N4 Ir1 5.8(5) . . . . ?
C23 Ir1 N4 C12 162.2(9) . . . . ?
C24 Ir1 N4 C12 -1.7(4) . . . . ?
N2 Ir1 N4 C12 -81.6(4) . . . . ?
N1 Ir1 N4 C12 93.7(4) . . . . ?
N3 Ir1 N4 C12 -179.6(4) . . . . ?
C23 Ir1 N4 C8 -21.1(11) . . . . ?
C24 Ir1 N4 C8 174.9(3) . . . . ?
N2 Ir1 N4 C8 95.1(3) . . . . ?
N1 Ir1 N4 C8 -89.7(3) . . . . ?
N3 Ir1 N4 C8 -2.9(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 271 82 ' '
2 0.579 0.124 0.159 33 -1 ' '
3 0.000 0.500 0.500 271 82 ' '
4 0.079 0.375 0.159 33 -1 ' '
5 -0.079 0.624 0.841 33 -1 ' '
6 0.421 0.875 0.841 33 -1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.048
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.133
