# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2018635'
loop_
_audit_author_name
_audit_author_address
'Christopher Durr'
;University of Oxford
United States of America
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_date             2017-07-06T17:55:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C65 H89 In N2 O3 P2'
_chemical_formula_weight         1123.14

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   15.1464(2)
_cell_length_b                   16.9612(2)
_cell_length_c                   26.1549(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.9430(10)
_cell_angle_gamma                90
_cell_volume                     6521.25(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    33132
_cell_measurement_theta_min      3.967
_cell_measurement_theta_max      76.199

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             2384

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.58429
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.758

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0287944
_diffrn_orient_matrix_ub_12      -0.0867845
_diffrn_orient_matrix_ub_13      0.0024123
_diffrn_orient_matrix_ub_21      0.100155
_diffrn_orient_matrix_ub_22      -0.0257369
_diffrn_orient_matrix_ub_23      0.009375
_diffrn_orient_matrix_ub_31      0.0110728
_diffrn_orient_matrix_ub_32      0.0075365
_diffrn_orient_matrix_ub_33      0.0599107
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_number            77110
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.482
_diffrn_reflns_theta_max         76.209
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             13587
_reflns_number_gt                12434
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+2.7662P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13587
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.64739(11) 0.32152(9) 0.62887(6) 0.0210(3) Uani 1 1 d . . . . .
C1A C 0.1260(4) 0.2508(6) 0.6305(3) 0.219(5) Uani 1 1 d . . . . .
H1A1 H 0.130045 0.209035 0.605311 0.328 Uiso 1 1 calc R U . . .
H1A2 H 0.062788 0.268667 0.624553 0.328 Uiso 1 1 calc R U . . .
H1A3 H 0.164646 0.295209 0.625721 0.328 Uiso 1 1 calc R U . . .
C2 C 0.56071(11) 0.35752(9) 0.61998(6) 0.0218(3) Uani 1 1 d . . . . .
C2A C 0.1581(3) 0.2188(3) 0.6869(2) 0.118(2) Uani 1 1 d . . . . .
H2A1 H 0.119671 0.173717 0.692017 0.142 Uiso 1 1 calc R U . . .
H2A2 H 0.22186 0.200345 0.693189 0.142 Uiso 1 1 calc R U . . .
C3 C 0.54657(11) 0.43644(10) 0.60301(6) 0.0241(3) Uani 1 1 d . . . . .
H3 H 0.48764 0.458961 0.59778 0.029 Uiso 1 1 calc R U . . .
C3A C 0.1516(4) 0.2814(4) 0.7234(3) 0.166(3) Uani 1 1 d . . . . .
H3A1 H 0.088473 0.301593 0.716539 0.199 Uiso 1 1 calc R U . . .
H3A2 H 0.192469 0.325604 0.719905 0.199 Uiso 1 1 calc R U . . .
C4 C 0.61707(12) 0.48134(9) 0.59392(6) 0.0248(3) Uani 1 1 d . . . . .
C4A C 0.1795(5) 0.2460(4) 0.7774(3) 0.209(5) Uani 1 1 d . . . . .
H4A1 H 0.245423 0.234472 0.784965 0.251 Uiso 1 1 calc R U . . .
H4A2 H 0.147452 0.195001 0.776776 0.251 Uiso 1 1 calc R U . . .
C5 C 0.70180(12) 0.44475(10) 0.60132(6) 0.0247(3) Uani 1 1 d . . . . .
H5 H 0.750376 0.474997 0.594349 0.03 Uiso 1 1 calc R U . . .
C5A C 0.1605(4) 0.2982(3) 0.8257(3) 0.154(3) Uani 1 1 d . . . . .
H5A1 H 0.184692 0.267844 0.858366 0.184 Uiso 1 1 calc R U . . .
H5A2 H 0.198303 0.346325 0.828043 0.184 Uiso 1 1 calc R U . . .
C6 C 0.72050(11) 0.36747(9) 0.61811(6) 0.0222(3) Uani 1 1 d . . . . .
C6A C 0.0678(5) 0.3244(4) 0.8272(4) 0.270(7) Uani 1 1 d . . . . .
H6A1 H 0.070805 0.354993 0.859332 0.405 Uiso 1 1 calc R U . . .
H6A2 H 0.042553 0.357288 0.796318 0.405 Uiso 1 1 calc R U . . .
H6A3 H 0.028838 0.278204 0.826873 0.405 Uiso 1 1 calc R U . . .
C7 C 0.81867(11) 0.33655(10) 0.62947(6) 0.0248(3) Uani 1 1 d . . . . .
C8 C 0.82548(12) 0.25616(11) 0.60360(7) 0.0292(3) Uani 1 1 d . . . . .
H8A H 0.784098 0.218708 0.614352 0.044 Uiso 1 1 calc R U . . .
H8B H 0.888024 0.236512 0.614756 0.044 Uiso 1 1 calc R U . . .
H8C H 0.808664 0.261997 0.565195 0.044 Uiso 1 1 calc R U . . .
C9 C 0.88134(13) 0.39296(12) 0.60878(8) 0.0343(4) Uani 1 1 d . . . . .
H9A H 0.857905 0.400299 0.570759 0.051 Uiso 1 1 calc R U . . .
H9B H 0.942757 0.370633 0.615756 0.051 Uiso 1 1 calc R U . . .
H9C H 0.883353 0.443973 0.626628 0.051 Uiso 1 1 calc R U . . .
C10 C 0.85420(12) 0.33049(11) 0.68970(7) 0.0294(3) Uani 1 1 d . . . . .
H10A H 0.849813 0.382167 0.705674 0.044 Uiso 1 1 calc R U . . .
H10B H 0.917856 0.313332 0.698178 0.044 Uiso 1 1 calc R U . . .
H10C H 0.817545 0.29213 0.703577 0.044 Uiso 1 1 calc R U . . .
C11 C 0.60793(13) 0.56888(10) 0.57901(7) 0.0295(3) Uani 1 1 d . . . . .
C12 C 0.63913(15) 0.58243(11) 0.52804(7) 0.0384(4) Uani 1 1 d . . . . .
H12A H 0.598014 0.554795 0.498878 0.058 Uiso 1 1 calc R U . . .
H12B H 0.70108 0.562131 0.532382 0.058 Uiso 1 1 calc R U . . .
H12C H 0.638227 0.639003 0.52033 0.058 Uiso 1 1 calc R U . . .
C13 C 0.66973(17) 0.61753(11) 0.62302(8) 0.0416(5) Uani 1 1 d . . . . .
H13A H 0.664344 0.673545 0.613591 0.062 Uiso 1 1 calc R U . . .
H13B H 0.732995 0.600617 0.627464 0.062 Uiso 1 1 calc R U . . .
H13C H 0.651242 0.609444 0.656053 0.062 Uiso 1 1 calc R U . . .
C14 C 0.51122(16) 0.59888(12) 0.57119(11) 0.0494(6) Uani 1 1 d . . . . .
H14A H 0.471135 0.569672 0.542408 0.074 Uiso 1 1 calc R U . . .
H14B H 0.509162 0.655127 0.562412 0.074 Uiso 1 1 calc R U . . .
H14C H 0.490907 0.591215 0.603692 0.074 Uiso 1 1 calc R U . . .
C15 C 0.41436(11) 0.24752(9) 0.57199(6) 0.0245(3) Uani 1 1 d . . . . .
C16 C 0.32860(13) 0.21295(12) 0.56629(8) 0.0347(4) Uani 1 1 d . . . . .
H16 H 0.294923 0.222045 0.592024 0.042 Uiso 1 1 calc R U . . .
C17 C 0.29273(15) 0.16543(14) 0.52309(9) 0.0457(5) Uani 1 1 d . . . . .
H17 H 0.23423 0.142522 0.519126 0.055 Uiso 1 1 calc R U . . .
C18 C 0.34199(16) 0.15129(14) 0.48570(9) 0.0476(5) Uani 1 1 d . . . . .
H18 H 0.317285 0.118751 0.456157 0.057 Uiso 1 1 calc R U . . .
C19 C 0.42709(16) 0.18459(13) 0.49149(8) 0.0430(5) Uani 1 1 d . . . . .
H19 H 0.461072 0.174455 0.466043 0.052 Uiso 1 1 calc R U . . .
C20 C 0.46310(13) 0.23277(11) 0.53429(7) 0.0306(4) Uani 1 1 d . . . . .
H20 H 0.521432 0.255815 0.537855 0.037 Uiso 1 1 calc R U . . .
C21 C 0.38011(11) 0.37812(9) 0.63517(6) 0.0237(3) Uani 1 1 d . . . . .
C22 C 0.30774(12) 0.39771(11) 0.59304(7) 0.0292(3) Uani 1 1 d . . . . .
H22 H 0.297172 0.368136 0.561297 0.035 Uiso 1 1 calc R U . . .
C23 C 0.25110(14) 0.46043(12) 0.59745(8) 0.0379(4) Uani 1 1 d . . . . .
H23 H 0.20195 0.473605 0.568613 0.045 Uiso 1 1 calc R U . . .
C24 C 0.26569(14) 0.50394(12) 0.64356(8) 0.0394(4) Uani 1 1 d . . . . .
H24 H 0.226721 0.546834 0.646227 0.047 Uiso 1 1 calc R U . . .
C25 C 0.33737(14) 0.48480(11) 0.68590(7) 0.0355(4) Uani 1 1 d . . . . .
H25 H 0.347408 0.514361 0.717633 0.043 Uiso 1 1 calc R U . . .
C26 C 0.39413(12) 0.42232(11) 0.68159(7) 0.0294(3) Uani 1 1 d . . . . .
H26 H 0.443189 0.409344 0.71053 0.035 Uiso 1 1 calc R U . . .
C27 C 0.41790(12) 0.22062(11) 0.70532(6) 0.0281(3) Uani 1 1 d . . . . .
H27A H 0.384099 0.179839 0.681298 0.034 Uiso 1 1 calc R U . . .
H27B H 0.374906 0.263514 0.707966 0.034 Uiso 1 1 calc R U . . .
C28 C 0.45555(13) 0.18471(11) 0.75968(7) 0.0304(4) Uani 1 1 d . . . . .
H28A H 0.404341 0.173941 0.776104 0.036 Uiso 1 1 calc R U . . .
H28B H 0.484679 0.133654 0.755474 0.036 Uiso 1 1 calc R U . . .
C29 C 0.52458(12) 0.23685(12) 0.79659(7) 0.0306(4) Uani 1 1 d . . . . .
H29A H 0.507189 0.292907 0.790212 0.037 Uiso 1 1 calc R U . . .
H29B H 0.525099 0.224209 0.833615 0.037 Uiso 1 1 calc R U . . .
C30 C 0.68481(12) 0.28500(11) 0.88964(6) 0.0278(3) Uani 1 1 d . . . . .
C31 C 0.68083(13) 0.21998(12) 0.92173(7) 0.0338(4) Uani 1 1 d . . . . .
H31 H 0.685846 0.168178 0.908909 0.041 Uiso 1 1 calc R U . . .
C32 C 0.66954(14) 0.23101(14) 0.97242(7) 0.0406(5) Uani 1 1 d . . . . .
H32 H 0.667351 0.186781 0.994369 0.049 Uiso 1 1 calc R U . . .
C33 C 0.66148(15) 0.30662(15) 0.99093(8) 0.0449(5) Uani 1 1 d . . . . .
H33 H 0.654972 0.314117 1.025827 0.054 Uiso 1 1 calc R U . . .
C34 C 0.66287(17) 0.37091(15) 0.95895(8) 0.0487(5) Uani 1 1 d . . . . .
H34 H 0.655773 0.422461 0.971593 0.058 Uiso 1 1 calc R U . . .
C35 C 0.67465(15) 0.36063(13) 0.90807(7) 0.0394(4) Uani 1 1 d . . . . .
H35 H 0.675735 0.405065 0.886118 0.047 Uiso 1 1 calc R U . . .
C36 C 0.72374(12) 0.36440(10) 0.80035(6) 0.0263(3) Uani 1 1 d . . . . .
C37 C 0.65854(13) 0.39781(10) 0.75931(7) 0.0309(4) Uani 1 1 d . . . . .
H37 H 0.604579 0.369449 0.743957 0.037 Uiso 1 1 calc R U . . .
C38 C 0.67206(16) 0.47236(12) 0.74075(8) 0.0405(4) Uani 1 1 d . . . . .
H38 H 0.627754 0.494745 0.712467 0.049 Uiso 1 1 calc R U . . .
C39 C 0.75000(17) 0.51400(12) 0.76345(9) 0.0454(5) Uani 1 1 d . . . . .
H39 H 0.758712 0.565483 0.751221 0.054 Uiso 1 1 calc R U . . .
C40 C 0.81537(17) 0.48093(13) 0.80393(9) 0.0456(5) Uani 1 1 d . . . . .
H40 H 0.869071 0.50966 0.819237 0.055 Uiso 1 1 calc R U . . .
C41 C 0.80304(14) 0.40627(12) 0.82226(8) 0.0373(4) Uani 1 1 d . . . . .
H41 H 0.848561 0.383518 0.849753 0.045 Uiso 1 1 calc R U . . .
C42 C 0.80420(11) 0.21139(10) 0.83296(6) 0.0250(3) Uani 1 1 d . . . . .
C43 C 0.81996(11) 0.16985(10) 0.78905(6) 0.0239(3) Uani 1 1 d . . . . .
C44 C 0.89865(12) 0.11995(10) 0.79804(7) 0.0263(3) Uani 1 1 d . . . . .
C45 C 0.95667(12) 0.11869(11) 0.84806(7) 0.0312(4) Uani 1 1 d . . . . .
H45 H 1.008748 0.085632 0.853626 0.037 Uiso 1 1 calc R U . . .
C46 C 0.94349(13) 0.16294(12) 0.89086(7) 0.0323(4) Uani 1 1 d . . . . .
C47 C 0.86591(12) 0.20850(11) 0.88248(7) 0.0291(3) Uani 1 1 d . . . . .
H47 H 0.854017 0.2385 0.910751 0.035 Uiso 1 1 calc R U . . .
C48 C 0.91625(13) 0.06804(11) 0.75339(7) 0.0310(4) Uani 1 1 d . . . . .
C49 C 0.83616(15) 0.01104(12) 0.73484(9) 0.0418(4) Uani 1 1 d . . . . .
H49A H 0.779586 0.041171 0.723637 0.063 Uiso 1 1 calc R U . . .
H49B H 0.831899 -0.024174 0.763855 0.063 Uiso 1 1 calc R U . . .
H49C H 0.845888 -0.020268 0.70518 0.063 Uiso 1 1 calc R U . . .
C50 C 0.92740(15) 0.11927(13) 0.70710(8) 0.0410(4) Uani 1 1 d . . . . .
H50A H 0.976011 0.157839 0.71953 0.061 Uiso 1 1 calc R U . . .
H50B H 0.870251 0.146971 0.692092 0.061 Uiso 1 1 calc R U . . .
H50C H 0.943079 0.085759 0.680059 0.061 Uiso 1 1 calc R U . . .
C51 C 1.00218(15) 0.01787(14) 0.77107(8) 0.0448(5) Uani 1 1 d . . . . .
H51A H 1.011298 -0.0134 0.741251 0.067 Uiso 1 1 calc R U . . .
H51B H 0.995469 -0.017486 0.799521 0.067 Uiso 1 1 calc R U . . .
H51C H 1.054801 0.052382 0.783739 0.067 Uiso 1 1 calc R U . . .
C52 C 1.00972(15) 0.15870(16) 0.94548(8) 0.0453(5) Uani 1 1 d . . . . .
C56 C 0.56763(14) 0.03064(10) 0.65075(7) 0.0333(4) Uani 1 1 d . . . . .
C57 C 0.46672(17) 0.04581(14) 0.62785(10) 0.0544(6) Uani 1 1 d . . . . .
H57A H 0.432269 0.029613 0.653355 0.082 Uiso 1 1 calc R U . . .
H57B H 0.446038 0.015444 0.59528 0.082 Uiso 1 1 calc R U . . .
H57C H 0.456917 0.102126 0.620179 0.082 Uiso 1 1 calc R U . . .
C58 C 0.58227(19) -0.05674(12) 0.66540(9) 0.0508(6) Uani 1 1 d . . . . .
H58A H 0.646837 -0.066119 0.681475 0.076 Uiso 1 1 calc R U . . .
H58B H 0.563171 -0.089066 0.63359 0.076 Uiso 1 1 calc R U . . .
H58C H 0.546151 -0.070881 0.690488 0.076 Uiso 1 1 calc R U . . .
C59 C 0.6225(2) 0.05320(15) 0.61115(9) 0.0574(7) Uani 1 1 d . . . . .
H59A H 0.61381 0.109365 0.602625 0.086 Uiso 1 1 calc R U . . .
H59B H 0.60181 0.021916 0.578989 0.086 Uiso 1 1 calc R U . . .
H59C H 0.68714 0.042824 0.62639 0.086 Uiso 1 1 calc R U . . .
N1 N 0.49203(9) 0.25242(8) 0.68332(5) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.61655(9) 0.22396(8) 0.78760(5) 0.0239(3) Uani 1 1 d . . . . .
O1 O 0.66086(8) 0.24776(7) 0.64523(4) 0.0237(2) Uani 1 1 d . . . . .
O2 O 0.76620(8) 0.17776(7) 0.74185(4) 0.0267(2) Uani 1 1 d . . . . .
O006 O 0.59732(9) 0.07381(7) 0.69813(5) 0.0316(3) Uani 1 1 d . . . . .
P1 P 0.46432(3) 0.30449(2) 0.63050(2) 0.02018(8) Uani 1 1 d . . . . .
P2 P 0.70280(3) 0.26815(2) 0.82461(2) 0.02244(8) Uani 1 1 d . . . . .
In01 In 0.62430(2) 0.19042(2) 0.70851(2) 0.02065(4) Uani 1 1 d . . . . .
C53 C 1.0912(8) 0.1108(7) 0.9466(4) 0.080(4) Uani 0.518(7) 1 d . . P A 1
H53A H 1.132129 0.113268 0.981871 0.12 Uiso 0.518(7) 1 calc R U P A 1
H53B H 1.122513 0.131316 0.920716 0.12 Uiso 0.518(7) 1 calc R U P A 1
H53C H 1.073178 0.055971 0.938073 0.12 Uiso 0.518(7) 1 calc R U P A 1
C54 C 1.0477(5) 0.2477(4) 0.9582(3) 0.074(2) Uani 0.518(7) 1 d . . P A 1
H54A H 1.08816 0.249476 0.993611 0.111 Uiso 0.518(7) 1 calc R U P A 1
H54B H 0.996425 0.283705 0.956463 0.111 Uiso 0.518(7) 1 calc R U P A 1
H54C H 1.081338 0.263679 0.932291 0.111 Uiso 0.518(7) 1 calc R U P A 1
C55 C 0.9614(4) 0.1368(4) 0.98595(17) 0.063(2) Uani 0.518(7) 1 d . . P A 1
H55A H 0.930266 0.086236 0.976568 0.094 Uiso 0.518(7) 1 calc R U P A 1
H55B H 0.916529 0.177524 0.988053 0.094 Uiso 0.518(7) 1 calc R U P A 1
H55C H 1.005107 0.131888 1.020147 0.094 Uiso 0.518(7) 1 calc R U P A 1
C53B C 1.1057(10) 0.1545(12) 0.9422(6) 0.136(8) Uani 0.482(7) 1 d . . P A 2
H53D H 1.118905 0.198644 0.921071 0.203 Uiso 0.482(7) 1 calc R U P A 2
H53E H 1.1161 0.104631 0.925623 0.203 Uiso 0.482(7) 1 calc R U P A 2
H53F H 1.145583 0.157316 0.977716 0.203 Uiso 0.482(7) 1 calc R U P A 2
C54B C 0.9949(5) 0.2191(5) 0.9833(2) 0.079(3) Uani 0.482(7) 1 d . . P A 2
H54D H 1.040493 0.212834 1.016687 0.118 Uiso 0.482(7) 1 calc R U P A 2
H54E H 0.933919 0.212828 0.989327 0.118 Uiso 0.482(7) 1 calc R U P A 2
H54F H 1.000541 0.271724 0.968908 0.118 Uiso 0.482(7) 1 calc R U P A 2
C55B C 0.9912(6) 0.0734(5) 0.9702(3) 0.090(3) Uani 0.482(7) 1 d . . P A 2
H55D H 1.032893 0.066851 1.004918 0.135 Uiso 0.482(7) 1 calc R U P A 2
H55E H 1.001307 0.031088 0.946744 0.135 Uiso 0.482(7) 1 calc R U P A 2
H55F H 0.928252 0.071274 0.973682 0.135 Uiso 0.482(7) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O1 1.3221(19) . ?
C1 C2 1.415(2) . ?
C1 C6 1.436(2) . ?
C1A C2A 1.537(8) . ?
C1A H1A1 0.98 . ?
C1A H1A2 0.98 . ?
C1A H1A3 0.98 . ?
C2 C3 1.410(2) . ?
C2 P1 1.7917(16) . ?
C2A C3A 1.448(8) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
C3 C4 1.378(2) . ?
C3 H3 0.95 . ?
C3A C4A 1.498(10) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C4 C5 1.396(2) . ?
C4 C11 1.533(2) . ?
C4A C5A 1.625(10) . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
C5 C6 1.390(2) . ?
C5 H5 0.95 . ?
C5A C6A 1.481(9) . ?
C5A H5A1 0.99 . ?
C5A H5A2 0.99 . ?
C6 C7 1.537(2) . ?
C6A H6A1 0.98 . ?
C6A H6A2 0.98 . ?
C6A H6A3 0.98 . ?
C7 C9 1.535(2) . ?
C7 C8 1.537(2) . ?
C7 C10 1.541(2) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C14 1.517(3) . ?
C11 C12 1.535(3) . ?
C11 C13 1.537(3) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C20 1.389(2) . ?
C15 C16 1.400(3) . ?
C15 P1 1.8138(16) . ?
C16 C17 1.388(3) . ?
C16 H16 0.95 . ?
C17 C18 1.387(3) . ?
C17 H17 0.95 . ?
C18 C19 1.382(3) . ?
C18 H18 0.95 . ?
C19 C20 1.387(3) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C22 1.394(2) . ?
C21 C26 1.399(2) . ?
C21 P1 1.8102(17) . ?
C22 C23 1.389(3) . ?
C22 H22 0.95 . ?
C23 C24 1.385(3) . ?
C23 H23 0.95 . ?
C24 C25 1.390(3) . ?
C24 H24 0.95 . ?
C25 C26 1.386(3) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 N1 1.481(2) . ?
C27 C28 1.526(2) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.523(2) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 N2 1.484(2) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C35 1.392(3) . ?
C30 C31 1.396(3) . ?
C30 P2 1.8088(17) . ?
C31 C32 1.390(3) . ?
C31 H31 0.95 . ?
C32 C33 1.386(3) . ?
C32 H32 0.95 . ?
C33 C34 1.377(3) . ?
C33 H33 0.95 . ?
C34 C35 1.396(3) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 C37 1.392(2) . ?
C36 C41 1.394(3) . ?
C36 P2 1.8070(17) . ?
C37 C38 1.387(3) . ?
C37 H37 0.95 . ?
C38 C39 1.381(3) . ?
C38 H38 0.95 . ?
C39 C40 1.382(3) . ?
C39 H39 0.95 . ?
C40 C41 1.383(3) . ?
C40 H40 0.95 . ?
C41 H41 0.95 . ?
C42 C47 1.404(2) . ?
C42 C43 1.416(2) . ?
C42 P2 1.7809(17) . ?
C43 O2 1.312(2) . ?
C43 C44 1.434(2) . ?
C44 C45 1.389(2) . ?
C44 C48 1.536(2) . ?
C45 C46 1.401(3) . ?
C45 H45 0.95 . ?
C46 C47 1.379(3) . ?
C46 C52 1.537(2) . ?
C47 H47 0.95 . ?
C48 C51 1.530(2) . ?
C48 C50 1.533(3) . ?
C48 C49 1.536(3) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 C53 1.471(10) . ?
C52 C55 1.473(5) . ?
C52 C53B 1.478(15) . ?
C52 C54B 1.478(6) . ?
C52 C54 1.621(7) . ?
C52 C55B 1.636(7) . ?
C56 O006 1.416(2) . ?
C56 C57 1.523(3) . ?
C56 C59 1.525(3) . ?
C56 C58 1.533(3) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
N1 P1 1.6080(13) . ?
N1 In01 2.2175(14) . ?
N2 P2 1.6112(14) . ?
N2 In01 2.1757(13) . ?
O1 In01 2.1056(11) . ?
O2 In01 2.1267(12) . ?
O006 In01 2.0247(12) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C53B H53D 0.98 . ?
C53B H53E 0.98 . ?
C53B H53F 0.98 . ?
C54B H54D 0.98 . ?
C54B H54E 0.98 . ?
C54B H54F 0.98 . ?
C55B H55D 0.98 . ?
C55B H55E 0.98 . ?
C55B H55F 0.98 . ?

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
O1 C1 C2 121.74(14) . . ?
O1 C1 C6 120.71(15) . . ?
C2 C1 C6 117.53(14) . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C3 C2 C1 121.72(15) . . ?
C3 C2 P1 117.21(12) . . ?
C1 C2 P1 121.07(12) . . ?
C3A C2A C1A 108.5(5) . . ?
C3A C2A H2A1 110 . . ?
C1A C2A H2A1 110 . . ?
C3A C2A H2A2 110 . . ?
C1A C2A H2A2 110 . . ?
H2A1 C2A H2A2 108.4 . . ?
C4 C3 C2 120.90(15) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C2A C3A C4A 106.1(5) . . ?
C2A C3A H3A1 110.5 . . ?
C4A C3A H3A1 110.5 . . ?
C2A C3A H3A2 110.5 . . ?
C4A C3A H3A2 110.5 . . ?
H3A1 C3A H3A2 108.7 . . ?
C3 C4 C5 117.06(15) . . ?
C3 C4 C11 123.57(16) . . ?
C5 C4 C11 119.31(15) . . ?
C3A C4A C5A 116.8(5) . . ?
C3A C4A H4A1 108.1 . . ?
C5A C4A H4A1 108.1 . . ?
C3A C4A H4A2 108.1 . . ?
C5A C4A H4A2 108.1 . . ?
H4A1 C4A H4A2 107.3 . . ?
C6 C5 C4 125.00(15) . . ?
C6 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
C6A C5A C4A 122.0(7) . . ?
C6A C5A H5A1 106.8 . . ?
C4A C5A H5A1 106.8 . . ?
C6A C5A H5A2 106.8 . . ?
C4A C5A H5A2 106.8 . . ?
H5A1 C5A H5A2 106.7 . . ?
C5 C6 C1 117.75(15) . . ?
C5 C6 C7 119.81(14) . . ?
C1 C6 C7 122.19(14) . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C9 C7 C6 111.76(14) . . ?
C9 C7 C8 106.56(14) . . ?
C6 C7 C8 112.47(14) . . ?
C9 C7 C10 107.98(14) . . ?
C6 C7 C10 107.69(13) . . ?
C8 C7 C10 110.32(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C4 112.60(15) . . ?
C14 C11 C12 108.78(17) . . ?
C4 C11 C12 109.77(15) . . ?
C14 C11 C13 108.35(18) . . ?
C4 C11 C13 109.15(14) . . ?
C12 C11 C13 108.09(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 119.14(16) . . ?
C20 C15 P1 120.64(13) . . ?
C16 C15 P1 120.05(13) . . ?
C17 C16 C15 120.08(19) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.90(18) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.40(18) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C26 118.97(15) . . ?
C22 C21 P1 122.93(13) . . ?
C26 C21 P1 117.79(13) . . ?
C23 C22 C21 120.04(16) . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C24 C23 C22 120.54(18) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.96(18) . . ?
C23 C24 H24 120 . . ?
C25 C24 H24 120 . . ?
C26 C25 C24 119.63(17) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C21 120.86(16) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
N1 C27 C28 111.06(14) . . ?
N1 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N1 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108 . . ?
C29 C28 C27 113.85(15) . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N2 C29 C28 109.96(14) . . ?
N2 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
N2 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C35 C30 C31 119.69(17) . . ?
C35 C30 P2 121.71(14) . . ?
C31 C30 P2 118.59(14) . . ?
C32 C31 C30 120.03(19) . . ?
C32 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120 . . ?
C31 C32 H32 120 . . ?
C34 C33 C32 120.32(18) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 119.7(2) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C41 119.37(17) . . ?
C37 C36 P2 119.12(14) . . ?
C41 C36 P2 121.51(14) . . ?
C38 C37 C36 120.25(18) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.91(19) . . ?
C39 C38 H38 120 . . ?
C37 C38 H38 120 . . ?
C38 C39 C40 120.14(19) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 119.94(19) . . ?
C40 C41 H41 120 . . ?
C36 C41 H41 120 . . ?
C47 C42 C43 121.74(16) . . ?
C47 C42 P2 119.66(13) . . ?
C43 C42 P2 118.60(12) . . ?
O2 C43 C42 121.65(15) . . ?
O2 C43 C44 121.17(15) . . ?
C42 C43 C44 117.17(15) . . ?
C45 C44 C43 118.40(16) . . ?
C45 C44 C48 121.38(16) . . ?
C43 C44 C48 120.20(15) . . ?
C44 C45 C46 124.36(17) . . ?
C44 C45 H45 117.8 . . ?
C46 C45 H45 117.8 . . ?
C47 C46 C45 116.94(16) . . ?
C47 C46 C52 120.96(17) . . ?
C45 C46 C52 122.05(17) . . ?
C46 C47 C42 121.25(17) . . ?
C46 C47 H47 119.4 . . ?
C42 C47 H47 119.4 . . ?
C51 C48 C50 107.83(16) . . ?
C51 C48 C49 107.16(17) . . ?
C50 C48 C49 109.65(17) . . ?
C51 C48 C44 112.32(15) . . ?
C50 C48 C44 110.37(15) . . ?
C49 C48 C44 109.43(15) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C55 113.9(5) . . ?
C53B C52 C54B 112.5(8) . . ?
C53 C52 C46 113.7(4) . . ?
C55 C52 C46 110.7(2) . . ?
C53B C52 C46 112.3(6) . . ?
C54B C52 C46 114.8(3) . . ?
C53 C52 C54 104.8(6) . . ?
C55 C52 C54 107.5(4) . . ?
C46 C52 C54 105.5(3) . . ?
C53B C52 C55B 104.2(8) . . ?
C54B C52 C55B 106.3(5) . . ?
C46 C52 C55B 105.8(3) . . ?
O006 C56 C57 109.50(17) . . ?
O006 C56 C59 110.76(16) . . ?
C57 C56 C59 110.5(2) . . ?
O006 C56 C58 106.55(15) . . ?
C57 C56 C58 109.42(18) . . ?
C59 C56 C58 110.04(19) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C27 N1 P1 117.93(11) . . ?
C27 N1 In01 115.28(10) . . ?
P1 N1 In01 123.08(7) . . ?
C29 N2 P2 119.51(11) . . ?
C29 N2 In01 117.19(10) . . ?
P2 N2 In01 118.11(7) . . ?
C1 O1 In01 129.95(10) . . ?
C43 O2 In01 137.14(11) . . ?
C56 O006 In01 129.33(10) . . ?
N1 P1 C2 110.74(7) . . ?
N1 P1 C21 111.30(7) . . ?
C2 P1 C21 106.11(8) . . ?
N1 P1 C15 113.69(8) . . ?
C2 P1 C15 109.13(7) . . ?
C21 P1 C15 105.49(8) . . ?
N2 P2 C42 111.88(8) . . ?
N2 P2 C36 113.25(8) . . ?
C42 P2 C36 108.19(8) . . ?
N2 P2 C30 110.76(8) . . ?
C42 P2 C30 106.92(8) . . ?
C36 P2 C30 105.45(8) . . ?
O006 In01 O1 115.38(5) . . ?
O006 In01 O2 96.18(5) . . ?
O1 In01 O2 86.43(4) . . ?
O006 In01 N2 109.12(5) . . ?
O1 In01 N2 135.34(5) . . ?
O2 In01 N2 85.26(5) . . ?
O006 In01 N1 106.54(5) . . ?
O1 In01 N1 86.41(5) . . ?
O2 In01 N1 157.10(5) . . ?
N2 In01 N1 84.64(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C53B H53D 109.5 . . ?
C52 C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52 C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52 C54B H54D 109.5 . . ?
C52 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C52 C55B H55D 109.5 . . ?
C52 C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C52 C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?





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 0.500 0.000 315 60 ' '
2 0.000 0.000 0.500 315 60 ' '
3 0.264 0.940 0.008 8 0 ' '
4 0.264 0.560 0.508 7 0 ' '
5 0.736 0.440 0.492 8 0 ' '
6 0.736 0.060 0.992 7 0 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 3.006
0 1 1 3.134
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelxt_a.res in P2(1)/c
CELL   15.1464   16.9612   26.1549     90.00    103.94     90.00
SPGR P21/c
# Solvent Accessible Volume =       663
# Electrons Found in S.A.V. =       119
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.851 0.472 0.056 !       2.35 eA-3
C102 0.902 0.418 0.033 !       1.88 eA-3
C103 0.039 0.998 0.495 !       1.47 eA-3
C104 0.016 0.927 0.440 !       1.44 eA-3
C105 0.984 0.505 0.077 !       1.31 eA-3
C106 0.108 0.454 0.985 !       1.18 eA-3
Q107 0.121 0.216 0.278 !       0.87 eA-3
Q108 0.121 0.249 0.125 !       0.78 eA-3
Q109 0.062 0.187 0.320 !       0.71 eA-3
C110 0.890 0.024 0.476 !       0.71 eA-3
Q111 0.849 0.699 0.326 !       0.61 eA-3
Q112 0.912 0.641 0.135 !       0.56 eA-3
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_refine_special_details          SQUEEZE,Disorder
####################################################################### 
# 
# 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_H2L
_database_code_depnum_ccdc_archive 'CCDC 2018640'
loop_
_audit_author_name
_audit_author_address
'Christopher Durr'
;University of Oxford
United States of America
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_date             2017-09-20T11:20:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C50 H74 N2 O2 P2'
_chemical_formula_weight         797.05

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4385(4)
_cell_length_b                   15.3688(5)
_cell_length_c                   15.4343(5)
_cell_angle_alpha                83.413(3)
_cell_angle_beta                 78.850(3)
_cell_angle_gamma                78.526(3)
_cell_volume                     2600.66(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10395
_cell_measurement_theta_min      3.952
_cell_measurement_theta_max      76.18

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            color
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_F_000             868

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.95106
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.923

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0381155
_diffrn_orient_matrix_ub_12      -0.0831968
_diffrn_orient_matrix_ub_13      -0.0529564
_diffrn_orient_matrix_ub_21      0.1309151
_diffrn_orient_matrix_ub_22      -0.0091631
_diffrn_orient_matrix_ub_23      0.0159359
_diffrn_orient_matrix_ub_31      -0.0298804
_diffrn_orient_matrix_ub_32      -0.0593497
_diffrn_orient_matrix_ub_33      0.0857717
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_number            27304
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.985
_diffrn_reflns_theta_max         76.386
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_Friedel_coverage         0
_reflns_number_total             10793
_reflns_number_gt                9062
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+0.6623P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10793
_refine_ls_number_parameters     562
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.047

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61848(13) 0.23300(9) 0.46783(9) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.73514(13) 0.21206(10) 0.40987(10) 0.0276(3) Uani 1 1 d . . . . .
C3 C 0.75303(14) 0.25802(11) 0.32746(10) 0.0312(3) Uani 1 1 d . . . . .
H3 H 0.828946 0.242449 0.289856 0.037 Uiso 1 1 calc R U . . .
C4 C 0.66648(15) 0.32639(10) 0.29530(10) 0.0310(3) Uani 1 1 d . . . . .
C5 C 0.55711(14) 0.34821(10) 0.35046(10) 0.0278(3) Uani 1 1 d . . . . .
H5 H 0.497825 0.395317 0.331486 0.033 Uiso 1 1 calc R U . . .
C6 C 0.53046(13) 0.30250(10) 0.43460(9) 0.0252(3) Uani 1 1 d . . . . .
C7 C 0.83341(14) 0.13775(11) 0.44052(11) 0.0335(3) Uani 1 1 d . . . . .
C8 C 0.78776(17) 0.04902(11) 0.45513(13) 0.0393(4) Uani 1 1 d . . . . .
H8A H 0.713346 0.054237 0.499529 0.059 Uiso 1 1 calc R U . . .
H8B H 0.849753 0.001959 0.475979 0.059 Uiso 1 1 calc R U . . .
H8C H 0.770996 0.034154 0.399215 0.059 Uiso 1 1 calc R U . . .
C9 C 0.86557(18) 0.15947(13) 0.52696(14) 0.0447(4) Uani 1 1 d . . . . .
H9A H 0.791736 0.170347 0.571554 0.067 Uiso 1 1 calc R U . . .
H9B H 0.902872 0.212746 0.515674 0.067 Uiso 1 1 calc R U . . .
H9C H 0.922582 0.109147 0.54869 0.067 Uiso 1 1 calc R U . . .
C10 C 0.95093(18) 0.12600(16) 0.37192(16) 0.0565(6) Uani 1 1 d . . . . .
H10A H 1.010659 0.077846 0.393906 0.085 Uiso 1 1 calc R U . . .
H10B H 0.983096 0.181534 0.362033 0.085 Uiso 1 1 calc R U . . .
H10C H 0.93406 0.111119 0.316051 0.085 Uiso 1 1 calc R U . . .
C11 C 0.69523(18) 0.37149(12) 0.20151(11) 0.0411(4) Uani 1 1 d D . . . .
C15 C 0.30669(13) 0.43629(10) 0.45843(10) 0.0268(3) Uani 1 1 d . . . . .
C16 C 0.28119(14) 0.45322(11) 0.37206(11) 0.0327(3) Uani 1 1 d . . . . .
H16 H 0.307322 0.408068 0.331754 0.039 Uiso 1 1 calc R U . . .
C17 C 0.21810(16) 0.53546(13) 0.34523(12) 0.0397(4) Uani 1 1 d . . . . .
H17 H 0.201885 0.546522 0.286481 0.048 Uiso 1 1 calc R U . . .
C18 C 0.17865(16) 0.60147(12) 0.40352(14) 0.0434(4) Uani 1 1 d . . . . .
H18 H 0.135118 0.657603 0.38488 0.052 Uiso 1 1 calc R U . . .
C19 C 0.20265(16) 0.58569(12) 0.48914(13) 0.0404(4) Uani 1 1 d . . . . .
H19 H 0.175936 0.63112 0.529117 0.048 Uiso 1 1 calc R U . . .
C20 C 0.26587(14) 0.50333(11) 0.51655(11) 0.0312(3) Uani 1 1 d . . . . .
H20 H 0.281373 0.492669 0.575486 0.037 Uiso 1 1 calc R U . . .
C21 C 0.28362(14) 0.24909(10) 0.50538(10) 0.0278(3) Uani 1 1 d . . . . .
C22 C 0.33485(16) 0.16045(11) 0.55282(11) 0.0346(3) Uani 1 1 d . . . . .
H22A H 0.283869 0.116574 0.551344 0.052 Uiso 1 1 calc R U . . .
H22B H 0.335837 0.169415 0.614507 0.052 Uiso 1 1 calc R U . . .
H22C H 0.417571 0.138748 0.522914 0.052 Uiso 1 1 calc R U . . .
C23 C 0.15729(15) 0.28676(13) 0.55568(12) 0.0381(4) Uani 1 1 d . . . . .
H23A H 0.12562 0.343913 0.525809 0.057 Uiso 1 1 calc R U . . .
H23B H 0.163084 0.295571 0.616486 0.057 Uiso 1 1 calc R U . . .
H23C H 0.10263 0.244816 0.556801 0.057 Uiso 1 1 calc R U . . .
C24 C 0.27484(17) 0.23481(12) 0.41026(11) 0.0371(4) Uani 1 1 d . . . . .
H24A H 0.356454 0.222537 0.374983 0.056 Uiso 1 1 calc R U . . .
H24B H 0.228236 0.288552 0.384144 0.056 Uiso 1 1 calc R U . . .
H24C H 0.234236 0.184229 0.410888 0.056 Uiso 1 1 calc R U . . .
C25 C 0.49168(13) 0.37670(10) 0.62712(10) 0.0273(3) Uani 1 1 d . . . . .
H25A H 0.469274 0.442254 0.628058 0.033 Uiso 1 1 calc R U . . .
H25B H 0.565219 0.36285 0.581649 0.033 Uiso 1 1 calc R U . . .
C26 C 0.51801(14) 0.33599(10) 0.71706(10) 0.0284(3) Uani 1 1 d . . . . .
H26A H 0.585411 0.360017 0.731579 0.034 Uiso 1 1 calc R U . . .
H26B H 0.445599 0.352296 0.762859 0.034 Uiso 1 1 calc R U . . .
C27 C 0.63974(14) 0.13654(12) 0.86049(10) 0.0343(3) Uani 1 1 d . . . . .
C28 C 0.61678(17) 0.06673(14) 0.93870(12) 0.0447(4) Uani 1 1 d . . . . .
H28A H 0.594721 0.015442 0.917634 0.067 Uiso 1 1 calc R U . . .
H28B H 0.550556 0.093085 0.983764 0.067 Uiso 1 1 calc R U . . .
H28C H 0.690449 0.047225 0.964502 0.067 Uiso 1 1 calc R U . . .
C29 C 0.74379(16) 0.09318(15) 0.79108(13) 0.0472(5) Uani 1 1 d . . . . .
H29A H 0.757712 0.135874 0.739587 0.071 Uiso 1 1 calc R U . . .
H29B H 0.722319 0.040395 0.772513 0.071 Uiso 1 1 calc R U . . .
H29C H 0.81767 0.075642 0.816884 0.071 Uiso 1 1 calc R U . . .
C30 C 0.67673(17) 0.21805(15) 0.88916(13) 0.0453(4) Uani 1 1 d . . . . .
H30A H 0.749031 0.198882 0.916628 0.068 Uiso 1 1 calc R U . . .
H30B H 0.610307 0.247866 0.931954 0.068 Uiso 1 1 calc R U . . .
H30C H 0.69449 0.259451 0.837212 0.068 Uiso 1 1 calc R U . . .
C31 C 0.47403(14) 0.07462(10) 0.76913(10) 0.0292(3) Uani 1 1 d . . . . .
C32 C 0.52897(18) 0.04226(11) 0.68775(11) 0.0387(4) Uani 1 1 d . . . . .
H32 H 0.584464 0.073043 0.648222 0.046 Uiso 1 1 calc R U . . .
C33 C 0.5022(2) -0.03532(12) 0.66464(13) 0.0497(5) Uani 1 1 d . . . . .
H33 H 0.538161 -0.056598 0.608417 0.06 Uiso 1 1 calc R U . . .
C34 C 0.4244(2) -0.08174(13) 0.72202(15) 0.0516(5) Uani 1 1 d . . . . .
H34 H 0.407668 -0.135216 0.705842 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3704(2) -0.05025(14) 0.80353(15) 0.0511(5) Uani 1 1 d . . . . .
H35 H 0.317251 -0.082553 0.84355 0.061 Uiso 1 1 calc R U . . .
C36 C 0.39372(17) 0.02815(12) 0.82688(12) 0.0394(4) Uani 1 1 d . . . . .
H36 H 0.354999 0.050312 0.882236 0.047 Uiso 1 1 calc R U . . .
C37 C 0.27331(13) 0.25366(10) 0.83251(9) 0.0270(3) Uani 1 1 d . . . . .
C38 C 0.16157(14) 0.29021(12) 0.88814(10) 0.0336(3) Uani 1 1 d . . . . .
C39 C 0.16192(16) 0.29836(15) 0.97597(12) 0.0443(4) Uani 1 1 d . . . . .
H39 H 0.087887 0.323268 1.01138 0.053 Uiso 1 1 calc R U . . .
C40 C 0.26527(18) 0.27207(16) 1.01701(12) 0.0468(5) Uani 1 1 d . . . . .
C41 C 0.37144(15) 0.23625(13) 0.96540(10) 0.0372(4) Uani 1 1 d . . . . .
H41 H 0.442518 0.218166 0.990938 0.045 Uiso 1 1 calc R U . . .
C42 C 0.37728(13) 0.22568(11) 0.87507(9) 0.0287(3) Uani 1 1 d . . . . .
C43 C 0.04656(14) 0.31961(14) 0.84693(11) 0.0399(4) Uani 1 1 d . . . . .
C44 C 0.01970(17) 0.24080(16) 0.80615(13) 0.0480(5) Uani 1 1 d . . . . .
H44A H 0.0901 0.217329 0.762638 0.072 Uiso 1 1 calc R U . . .
H44B H -0.050814 0.260808 0.776828 0.072 Uiso 1 1 calc R U . . .
H44C H 0.002655 0.193928 0.852933 0.072 Uiso 1 1 calc R U . . .
C45 C -0.06505(18) 0.3520(2) 0.91604(15) 0.0615(6) Uani 1 1 d . . . . .
H45A H -0.136303 0.369713 0.887229 0.092 Uiso 1 1 calc R U . . .
H45B H -0.0516 0.403076 0.942913 0.092 Uiso 1 1 calc R U . . .
H45C H -0.078473 0.303732 0.962097 0.092 Uiso 1 1 calc R U . . .
C46 C 0.06491(18) 0.39676(14) 0.77601(14) 0.0465(4) Uani 1 1 d . . . . .
H46A H 0.140672 0.37983 0.73467 0.07 Uiso 1 1 calc R U . . .
H46B H 0.068829 0.449635 0.804538 0.07 Uiso 1 1 calc R U . . .
H46C H -0.003066 0.410031 0.743599 0.07 Uiso 1 1 calc R U . . .
C47 C 0.2559(2) 0.2846(2) 1.11558(14) 0.0735(8) Uani 1 1 d . . . . .
C48 C 0.2064(6) 0.3776(3) 1.1334(3) 0.160(3) Uani 1 1 d . . . . .
H48A H 0.1913 0.383037 1.197451 0.24 Uiso 1 1 calc R U . . .
H48B H 0.13014 0.396605 1.110806 0.24 Uiso 1 1 calc R U . . .
H48C H 0.264492 0.415273 1.103992 0.24 Uiso 1 1 calc R U . . .
C49 C 0.1661(4) 0.2279(4) 1.17196(19) 0.130(2) Uani 1 1 d . . . . .
H49A H 0.200339 0.164512 1.1674 0.195 Uiso 1 1 calc R U . . .
H49B H 0.089061 0.241832 1.150047 0.195 Uiso 1 1 calc R U . . .
H49C H 0.152233 0.241495 1.234018 0.195 Uiso 1 1 calc R U . . .
C50 C 0.3728(3) 0.2535(3) 1.14727(16) 0.0886(10) Uani 1 1 d . . . . .
H50A H 0.434796 0.284228 1.110838 0.133 Uiso 1 1 calc R U . . .
H50B H 0.397554 0.189134 1.142704 0.133 Uiso 1 1 calc R U . . .
H50C H 0.363248 0.26655 1.209185 0.133 Uiso 1 1 calc R U . . .
N1 N 0.39237(11) 0.34144(8) 0.60438(8) 0.0237(2) Uani 1 1 d . . . . .
N2 N 0.55061(11) 0.23889(9) 0.71756(8) 0.0264(2) Uani 1 1 d . . . . .
O1 O 0.59515(10) 0.19168(7) 0.54409(7) 0.0322(2) Uani 1 1 d . . . . .
O2 O 0.28219(9) 0.24444(7) 0.74983(7) 0.0280(2) Uani 1 1 d . . . . .
P1 P 0.38502(3) 0.32978(2) 0.50207(2) 0.02228(9) Uani 1 1 d . . . . .
P2 P 0.50655(3) 0.17376(2) 0.80448(2) 0.02472(9) Uani 1 1 d . . . . .
C12A C 0.7942(5) 0.4213(4) 0.1942(3) 0.0737(16) Uani 0.713(8) 1 d D . P A 1
H12A H 0.866301 0.380936 0.209486 0.11 Uiso 0.713(8) 1 calc R U P A 1
H12B H 0.769537 0.468801 0.234862 0.11 Uiso 0.713(8) 1 calc R U P A 1
H12C H 0.812655 0.447582 0.1333 0.11 Uiso 0.713(8) 1 calc R U P A 1
C13A C 0.7212(5) 0.3007(3) 0.1348(3) 0.0514(13) Uani 0.713(8) 1 d D . P A 1
H13A H 0.732864 0.329384 0.074445 0.077 Uiso 0.713(8) 1 calc R U P A 1
H13B H 0.652654 0.269307 0.143408 0.077 Uiso 0.713(8) 1 calc R U P A 1
H13C H 0.794698 0.258053 0.143742 0.077 Uiso 0.713(8) 1 calc R U P A 1
C14A C 0.5803(3) 0.43920(19) 0.17620(17) 0.0444(9) Uani 0.713(8) 1 d D . P A 1
H14A H 0.555981 0.485915 0.217706 0.067 Uiso 0.713(8) 1 calc R U P A 1
H14B H 0.513304 0.407194 0.179448 0.067 Uiso 0.713(8) 1 calc R U P A 1
H14C H 0.600607 0.466229 0.115845 0.067 Uiso 0.713(8) 1 calc R U P A 1
C12B C 0.8452(6) 0.3711(7) 0.1796(5) 0.046(2) Uani 0.287(8) 1 d D . P A 2
H12D H 0.864708 0.4095 0.125612 0.069 Uiso 0.287(8) 1 calc R U P A 2
H12E H 0.888963 0.3102 0.17116 0.069 Uiso 0.287(8) 1 calc R U P A 2
H12F H 0.869196 0.393396 0.229304 0.069 Uiso 0.287(8) 1 calc R U P A 2
C14B C 0.6449(10) 0.4670(6) 0.1980(6) 0.069(4) Uani 0.287(8) 1 d D . P A 2
H14D H 0.671957 0.494659 0.138957 0.104 Uiso 0.287(8) 1 calc R U P A 2
H14E H 0.672829 0.49461 0.242523 0.104 Uiso 0.287(8) 1 calc R U P A 2
H14F H 0.556195 0.475705 0.210077 0.104 Uiso 0.287(8) 1 calc R U P A 2
C13B C 0.6780(13) 0.3183(10) 0.1333(9) 0.068(5) Uani 0.287(8) 1 d D . P A 2
H13D H 0.591551 0.317497 0.138109 0.103 Uiso 0.287(8) 1 calc R U P A 2
H13E H 0.722105 0.257217 0.141679 0.103 Uiso 0.287(8) 1 calc R U P A 2
H13F H 0.709016 0.344583 0.074499 0.103 Uiso 0.287(8) 1 calc R U P A 2
H101 H 0.564(2) 0.2186(15) 0.6695(15) 0.037(5) Uiso 1 1 d . . . . .
H100 H 0.3562(19) 0.3101(14) 0.6454(14) 0.032(5) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O1 1.2784(18) . ?
C1 C6 1.437(2) . ?
C1 C2 1.4554(19) . ?
C2 C3 1.382(2) . ?
C2 C7 1.537(2) . ?
C3 C4 1.410(2) . ?
C3 H3 0.95 . ?
C4 C5 1.374(2) . ?
C4 C11 1.536(2) . ?
C5 C6 1.4128(19) . ?
C5 H5 0.95 . ?
C6 P1 1.7833(14) . ?
C7 C8 1.533(2) . ?
C7 C10 1.535(2) . ?
C7 C9 1.539(3) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C14B 1.466(7) . ?
C11 C12A 1.468(4) . ?
C11 C13B 1.469(10) . ?
C11 C13A 1.531(4) . ?
C11 C14A 1.589(4) . ?
C11 C12B 1.682(7) . ?
C15 C20 1.394(2) . ?
C15 C16 1.404(2) . ?
C15 P1 1.8257(15) . ?
C16 C17 1.387(2) . ?
C16 H16 0.95 . ?
C17 C18 1.383(3) . ?
C17 H17 0.95 . ?
C18 C19 1.386(3) . ?
C18 H18 0.95 . ?
C19 C20 1.391(2) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C24 1.534(2) . ?
C21 C22 1.535(2) . ?
C21 C23 1.537(2) . ?
C21 P1 1.8494(15) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 N1 1.4662(18) . ?
C25 C26 1.516(2) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 N2 1.464(2) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C30 1.535(3) . ?
C27 C29 1.537(2) . ?
C27 C28 1.539(2) . ?
C27 P2 1.8560(16) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.391(2) . ?
C31 C36 1.395(2) . ?
C31 P2 1.8033(16) . ?
C32 C33 1.388(3) . ?
C32 H32 0.95 . ?
C33 C34 1.374(3) . ?
C33 H33 0.95 . ?
C34 C35 1.385(3) . ?
C34 H34 0.95 . ?
C35 C36 1.385(3) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 O2 1.2824(18) . ?
C37 C42 1.437(2) . ?
C37 C38 1.445(2) . ?
C38 C39 1.376(2) . ?
C38 C43 1.536(2) . ?
C39 C40 1.415(3) . ?
C39 H39 0.95 . ?
C40 C41 1.369(3) . ?
C40 C47 1.536(2) . ?
C41 C42 1.409(2) . ?
C41 H41 0.95 . ?
C42 P2 1.7656(15) . ?
C43 C44 1.535(3) . ?
C43 C45 1.535(2) . ?
C43 C46 1.536(3) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48 1.465(5) . ?
C47 C50 1.484(4) . ?
C47 C49 1.552(5) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
N1 P1 1.6295(12) . ?
N1 H100 0.84(2) . ?
N2 P2 1.6391(12) . ?
N2 H101 0.81(2) . ?
C12A H12A 0.98 . ?
C12A H12B 0.98 . ?
C12A H12C 0.98 . ?
C13A H13A 0.98 . ?
C13A H13B 0.98 . ?
C13A H13C 0.98 . ?
C14A H14A 0.98 . ?
C14A H14B 0.98 . ?
C14A H14C 0.98 . ?
C12B H12D 0.98 . ?
C12B H12E 0.98 . ?
C12B H12F 0.98 . ?
C14B H14D 0.98 . ?
C14B H14E 0.98 . ?
C14B H14F 0.98 . ?
C13B H13D 0.98 . ?
C13B H13E 0.98 . ?
C13B H13F 0.98 . ?

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
O1 C1 C6 121.66(13) . . ?
O1 C1 C2 121.95(13) . . ?
C6 C1 C2 116.39(13) . . ?
C3 C2 C1 118.81(13) . . ?
C3 C2 C7 121.82(13) . . ?
C1 C2 C7 119.35(13) . . ?
C2 C3 C4 124.56(14) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C5 C4 C3 117.06(13) . . ?
C5 C4 C11 122.85(15) . . ?
C3 C4 C11 120.07(14) . . ?
C4 C5 C6 121.79(14) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 121.35(13) . . ?
C5 C6 P1 120.31(11) . . ?
C1 C6 P1 118.34(10) . . ?
C8 C7 C10 107.65(16) . . ?
C8 C7 C2 109.55(13) . . ?
C10 C7 C2 112.22(14) . . ?
C8 C7 C9 109.82(15) . . ?
C10 C7 C9 107.20(16) . . ?
C2 C7 C9 110.33(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14B C11 C13B 119.1(6) . . ?
C12A C11 C13A 113.3(3) . . ?
C14B C11 C4 111.7(3) . . ?
C12A C11 C4 111.1(2) . . ?
C13B C11 C4 112.2(6) . . ?
C13A C11 C4 108.7(3) . . ?
C12A C11 C14A 107.9(3) . . ?
C13A C11 C14A 104.5(2) . . ?
C4 C11 C14A 111.14(16) . . ?
C14B C11 C12B 102.0(5) . . ?
C13B C11 C12B 103.1(6) . . ?
C4 C11 C12B 107.1(3) . . ?
C20 C15 C16 118.59(14) . . ?
C20 C15 P1 117.11(11) . . ?
C16 C15 P1 124.25(12) . . ?
C17 C16 C15 120.39(16) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.36(16) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.97(16) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C18 C19 C20 120.00(17) . . ?
C18 C19 H19 120 . . ?
C20 C19 H19 120 . . ?
C19 C20 C15 120.69(15) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C24 C21 C22 109.94(13) . . ?
C24 C21 C23 109.63(13) . . ?
C22 C21 C23 109.76(13) . . ?
C24 C21 P1 109.02(11) . . ?
C22 C21 P1 109.48(11) . . ?
C23 C21 P1 108.99(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 110.21(11) . . ?
N1 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
N1 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N2 C26 C25 110.68(12) . . ?
N2 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C30 C27 C29 108.23(16) . . ?
C30 C27 C28 111.90(15) . . ?
C29 C27 C28 108.18(15) . . ?
C30 C27 P2 109.24(12) . . ?
C29 C27 P2 106.67(11) . . ?
C28 C27 P2 112.39(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 119.54(16) . . ?
C32 C31 P2 122.04(13) . . ?
C36 C31 P2 118.40(13) . . ?
C33 C32 C31 119.58(17) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.86(19) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.74(18) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.23(19) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 120.02(18) . . ?
C35 C36 H36 120 . . ?
C31 C36 H36 120 . . ?
O2 C37 C42 120.20(13) . . ?
O2 C37 C38 123.47(14) . . ?
C42 C37 C38 116.32(13) . . ?
C39 C38 C37 118.97(15) . . ?
C39 C38 C43 122.22(15) . . ?
C37 C38 C43 118.81(14) . . ?
C38 C39 C40 124.33(16) . . ?
C38 C39 H39 117.8 . . ?
C40 C39 H39 117.8 . . ?
C41 C40 C39 117.35(15) . . ?
C41 C40 C47 122.53(18) . . ?
C39 C40 C47 120.12(17) . . ?
C40 C41 C42 121.22(16) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C37 121.77(14) . . ?
C41 C42 P2 124.91(12) . . ?
C37 C42 P2 113.26(11) . . ?
C44 C43 C45 107.19(17) . . ?
C44 C43 C46 110.58(16) . . ?
C45 C43 C46 108.03(18) . . ?
C44 C43 C38 109.84(16) . . ?
C45 C43 C38 112.04(15) . . ?
C46 C43 C38 109.13(14) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C50 111.3(3) . . ?
C48 C47 C40 110.5(3) . . ?
C50 C47 C40 112.71(19) . . ?
C48 C47 C49 106.7(4) . . ?
C50 C47 C49 106.0(3) . . ?
C40 C47 C49 109.4(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C25 N1 P1 121.67(10) . . ?
C25 N1 H100 115.4(14) . . ?
P1 N1 H100 118.9(14) . . ?
C26 N2 P2 121.59(10) . . ?
C26 N2 H101 116.0(15) . . ?
P2 N2 H101 117.3(15) . . ?
N1 P1 C6 112.96(7) . . ?
N1 P1 C15 106.64(7) . . ?
C6 P1 C15 108.97(7) . . ?
N1 P1 C21 106.94(7) . . ?
C6 P1 C21 114.75(7) . . ?
C15 P1 C21 106.07(7) . . ?
N2 P2 C42 112.99(7) . . ?
N2 P2 C31 109.62(7) . . ?
C42 P2 C31 108.95(7) . . ?
N2 P2 C27 106.07(7) . . ?
C42 P2 C27 112.91(7) . . ?
C31 P2 C27 106.03(8) . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11 C13A H13A 109.5 . . ?
C11 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11 C14A H14A 109.5 . . ?
C11 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11 C14B H14D 109.5 . . ?
C11 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C11 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C11 C13B H13D 109.5 . . ?
C11 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?



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 0.000 294 27 ' '
2 0.016 0.374 0.349 40 -1 ' '
3 0.000 0.500 0.000 25 0 ' '
4 -0.016 0.626 0.651 40 -1 ' '
5 0.215 0.054 0.342 17 0 ' '
6 0.500 0.500 0.000 111 -3 ' '
7 0.784 0.946 0.658 16 0 ' '
# Missing Reflections Below sin(th)/lambda = 0.25

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 0 2.943
0 0 1 2.927
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelxt_a.res in P-1
CELL   11.4385   15.3688   15.4343     83.41     78.85     78.53
SPGR P-1
# Solvent Accessible Volume =       545
# Electrons Found in S.A.V. =        27
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.980 0.095 0.074 !       2.17 eA-3
C102 0.964 0.058 0.127 !       2.14 eA-3
C103 0.036 0.031 0.009 !       1.94 eA-3
C104 0.943 0.043 0.028 !       1.55 eA-3
C105 0.966 0.999 0.049 !       1.44 eA-3
Q106 0.269 0.319 0.106 !       1.28 eA-3
Q107 0.496 0.858 0.202 !       1.26 eA-3
Q108 0.059 0.613 0.075 !       1.22 eA-3
Q109 0.329 0.402 0.097 !       1.15 eA-3
Q110 0.137 0.345 0.156 !       1.10 eA-3
Q111 0.265 0.940 0.226 !       1.07 eA-3
Q112 0.936 0.107 0.341 !       1.06 eA-3
Q113 0.268 0.319-0.002 !       1.04 eA-3
Q114 0.074 0.689 0.061 !       1.03 eA-3
Q115 0.966 0.793 0.184 !       1.01 eA-3
Q116 0.831 0.674 0.026 !       1.01 eA-3
Q117 0.359 0.217 0.151 !       0.98 eA-3
Q118 0.392 0.907 0.044 !       0.98 eA-3
Q119 0.489 0.792 0.201 !       0.93 eA-3
Q120 0.388 0.968 0.081 !       0.90 eA-3
Q121 0.435 0.635 0.416 !       0.89 eA-3
Q122 0.499 0.393 0.330 !       0.87 eA-3
Q123 0.247 0.877 0.201 !       0.84 eA-3
Q124 0.863 0.667 0.474 !       0.83 eA-3
Q125 0.534 0.423 0.174 !       0.83 eA-3
Q126 0.595 0.857 0.471 !       0.82 eA-3
Q127 0.670 0.490 0.198 !       0.82 eA-3
Q128 0.268 0.400 0.111 !       0.81 eA-3
Q129 0.970 0.152 0.387 !       0.80 eA-3
Q130 0.690 0.261 0.149 !       0.79 eA-3
Q131 0.419 0.644 0.263 !       0.79 eA-3
Q132 0.522 0.562 0.376 !       0.78 eA-3
Q133 0.188 0.576 0.375 !       0.76 eA-3
Q134 0.547 0.659 0.229 !       0.75 eA-3
Q135 0.189 0.821 0.443 !       0.75 eA-3
Q136 0.766 0.451 0.224 !       0.74 eA-3
Q137 0.720 0.517 0.414 !       0.74 eA-3
Q138 0.553 0.778 0.016 !       0.74 eA-3
Q139 0.376 0.294 0.141 !       0.73 eA-3
Q140 0.437 0.827 0.466 !       0.72 eA-3
Q141 0.542 0.043 0.325 !       0.71 eA-3
Q142 0.719 0.047 0.501 !       0.71 eA-3
Q143 0.843 0.705 0.392 !       0.71 eA-3
Q144 0.644 0.683 0.365 !       0.70 eA-3
Q145 0.439 0.785 0.334 !       0.70 eA-3
Q146 0.363 0.298 0.504 !       0.69 eA-3
Q147 0.638 0.724 0.038 !       0.69 eA-3
Q148 0.832 0.239 0.286 !       0.68 eA-3
Q149 0.358 0.744 0.094 !       0.67 eA-3
Q150 0.348 0.221 0.376 !       0.67 eA-3
Q151 0.860 0.613 0.272 !       0.66 eA-3
Q152 0.231 0.281 0.383 !       0.66 eA-3
Q153 0.374 0.802 0.432 !       0.66 eA-3
Q154 0.842 0.995 0.481 !       0.66 eA-3
Q155 0.314 0.410 0.333 !       0.65 eA-3
Q156 0.906 0.753 0.442 !       0.64 eA-3
Q157 0.140 0.656 0.385 !       0.64 eA-3
Q158 0.447 0.029 0.343 !       0.64 eA-3
Q159 0.420 0.920 0.361 !       0.64 eA-3
Q160 0.645 0.937 0.134 !       0.64 eA-3
Q161 0.863 0.397 0.204 !       0.63 eA-3
Q162 0.781 0.029 0.415 !       0.63 eA-3
Q163 0.925 0.558 0.220 !       0.63 eA-3
Q164 0.202 0.549 0.278 !       0.63 eA-3
Q165 0.825 0.366 0.462 !       0.61 eA-3
Q166 0.078 0.324 0.012 !       0.61 eA-3
Q167 0.248 0.817 0.075 !       0.61 eA-3
Q168 0.687 0.073 0.162 !       0.61 eA-3
Q169 0.876 0.360 0.188 !       0.60 eA-3
Q170 0.722 0.873 0.461 !       0.60 eA-3
Q171 0.305 0.952 0.030 !       0.60 eA-3
Q172 0.893 0.168 0.503 !       0.60 eA-3
Q173 0.734 0.713 0.265 !       0.60 eA-3
Q174 0.182 0.926 0.174 !       0.59 eA-3
Q175 1.003 0.716 0.210 !       0.59 eA-3
Q176 0.059 0.733 0.222 !       0.58 eA-3
Q177 0.511 0.970 0.311 !       0.58 eA-3
Q178 0.951 0.639 0.177 !       0.57 eA-3
Q179 0.361 0.833 0.132 !       0.57 eA-3
Q180 0.083 0.898 0.441 !       0.57 eA-3
Q181 0.451 0.069 0.382 !       0.57 eA-3
Q182 0.237 0.193 0.404 !       0.57 eA-3
Q183 0.545 0.484 0.221 !       0.56 eA-3
Q184 0.922 0.787 0.239 !       0.55 eA-3
Q185 0.735 0.373 0.217 !       0.54 eA-3
Q186 0.713 0.310 0.310 !       0.54 eA-3
Q187 0.014 0.582 0.253 !       0.53 eA-3
Q188 0.704 0.797 0.246 !       0.53 eA-3
Q189 0.015 0.071 0.407 !       0.53 eA-3
Q190 0.842 0.667 0.126 !       0.52 eA-3
Q191 0.301 0.813 0.129 !       0.52 eA-3
Q192 0.658 0.840 0.382 !       0.52 eA-3
Q193 0.719 0.258 0.314 !       0.51 eA-3
Q194 0.283 0.177 0.162 !       0.51 eA-3
Q195 0.302 0.741 0.166 !       0.51 eA-3
Q196 0.347 0.891 0.164 !       0.51 eA-3
Q197 0.593 0.140 0.303 !       0.51 eA-3
Q198 0.734 0.334 0.064 !       0.50 eA-3

;


# END of CIF



_refine_special_details          SQUEEZE,Disorder
####################################################################### 
# 
# 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 2018638'
loop_
_audit_author_name
_audit_author_address
'Christopher Durr'
;University of Oxford
United States of America
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_date             2017-09-20T10:04:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C57 H85 In N2 O5 P2'
_chemical_formula_weight         1055.02
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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                   11.12800(10)
_cell_length_b                   18.2363(2)
_cell_length_c                   30.9376(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6278.28(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17046
_cell_measurement_theta_min      4.62
_cell_measurement_theta_max      76.265

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_F_000             2240

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.97008
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.516
_shelx_estimated_absorpt_T_max   0.547

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.1318229
_diffrn_orient_matrix_ub_12      0.025245
_diffrn_orient_matrix_ub_13      0.0033038
_diffrn_orient_matrix_ub_21      -0.0073682
_diffrn_orient_matrix_ub_22      0.004422
_diffrn_orient_matrix_ub_23      -0.0496546
_diffrn_orient_matrix_ub_31      -0.0417724
_diffrn_orient_matrix_ub_32      -0.0804757
_diffrn_orient_matrix_ub_33      -0.0016818
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_number            39863
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.747
_diffrn_reflns_theta_max         76.35
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_coverage         0.807
_reflns_number_total             13004
_reflns_number_gt                12392
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+0.4307P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13004
_refine_ls_number_parameters     626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5295 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(2)
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.045

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2216(3) 0.77301(16) 0.61031(10) 0.0223(5) Uani 1 1 d . . . . .
C2 C 0.3220(2) 0.80973(15) 0.59199(10) 0.0212(5) Uani 1 1 d . . . . .
C3 C 0.3099(3) 0.88068(16) 0.57443(10) 0.0235(6) Uani 1 1 d . . . . .
H3 H 0.378522 0.903832 0.562281 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2021(3) 0.91747(16) 0.57430(10) 0.0250(6) Uani 1 1 d . . . . .
C5 C 0.1054(3) 0.88346(17) 0.59542(10) 0.0256(6) Uani 1 1 d . . . . .
H5 H 0.031117 0.909043 0.596847 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1121(3) 0.81445(16) 0.61439(10) 0.0232(6) Uani 1 1 d . . . . .
C7 C 0.0077(3) 0.78459(16) 0.64202(11) 0.0259(6) Uani 1 1 d . . . . .
C8 C -0.1001(3) 0.83643(19) 0.64299(13) 0.0366(8) Uani 1 1 d . . . . .
H8A H -0.132565 0.841854 0.613714 0.055 Uiso 1 1 calc R U . . .
H8B H -0.074748 0.884463 0.65387 0.055 Uiso 1 1 calc R U . . .
H8C H -0.162286 0.816224 0.662018 0.055 Uiso 1 1 calc R U . . .
C9 C -0.0393(3) 0.70986(19) 0.62641(13) 0.0348(7) Uani 1 1 d . . . . .
H9A H -0.101485 0.692267 0.64628 0.052 Uiso 1 1 calc R U . . .
H9B H 0.027152 0.674588 0.625633 0.052 Uiso 1 1 calc R U . . .
H9C H -0.073353 0.71509 0.597368 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0539(3) 0.7767(2) 0.68866(11) 0.0351(7) Uani 1 1 d . . . . .
H10A H 0.0752 0.825095 0.70005 0.053 Uiso 1 1 calc R U . . .
H10B H 0.124999 0.744957 0.688937 0.053 Uiso 1 1 calc R U . . .
H10C H -0.009076 0.75489 0.706708 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1897(3) 0.99449(17) 0.55442(11) 0.0298(7) Uani 1 1 d . . . . .
C12 C 0.2830(4) 1.0068(2) 0.51919(16) 0.0524(11) Uani 1 1 d . . . . .
H12A H 0.271923 1.055618 0.506573 0.079 Uiso 1 1 calc R U . . .
H12B H 0.273456 0.9695 0.496644 0.079 Uiso 1 1 calc R U . . .
H12C H 0.363747 1.003188 0.531668 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2063(7) 1.0512(2) 0.59002(16) 0.077(2) Uani 1 1 d . . . . .
H13A H 0.287995 1.047643 0.601658 0.115 Uiso 1 1 calc R U . . .
H13B H 0.148087 1.04207 0.613169 0.115 Uiso 1 1 calc R U . . .
H13C H 0.193487 1.100404 0.578144 0.115 Uiso 1 1 calc R U . . .
C14 C 0.0662(4) 1.0038(3) 0.53358(19) 0.0586(13) Uani 1 1 d . . . . .
H14A H 0.004336 1.004576 0.556131 0.088 Uiso 1 1 calc R U . . .
H14B H 0.050981 0.962742 0.513868 0.088 Uiso 1 1 calc R U . . .
H14C H 0.063976 1.049933 0.517392 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4906(3) 0.73657(18) 0.53261(11) 0.0304(6) Uani 1 1 d . . . . .
C16 C 0.4567(4) 0.7929(2) 0.49774(11) 0.0389(8) Uani 1 1 d . . . . .
H16A H 0.469604 0.771546 0.469054 0.058 Uiso 1 1 calc R U . . .
H16B H 0.506994 0.836727 0.500971 0.058 Uiso 1 1 calc R U . . .
H16C H 0.371976 0.806511 0.500958 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6202(3) 0.7101(2) 0.52545(13) 0.0444(9) Uani 1 1 d . . . . .
H17A H 0.629497 0.693179 0.495564 0.067 Uiso 1 1 calc R U . . .
H17B H 0.637801 0.669592 0.545298 0.067 Uiso 1 1 calc R U . . .
H17C H 0.676089 0.750586 0.530917 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4040(4) 0.6712(2) 0.52936(12) 0.0396(8) Uani 1 1 d . . . . .
H18A H 0.322353 0.687326 0.536528 0.059 Uiso 1 1 calc R U . . .
H18B H 0.429018 0.632827 0.549635 0.059 Uiso 1 1 calc R U . . .
H18C H 0.405239 0.651688 0.499845 0.059 Uiso 1 1 calc R U . . .
C19 C 0.5697(3) 0.84982(18) 0.59937(11) 0.0282(6) Uani 1 1 d . . . . .
C20 C 0.6355(4) 0.8902(2) 0.56946(13) 0.0407(8) Uani 1 1 d . . . . .
H20 H 0.639459 0.874922 0.540148 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6959(4) 0.9536(2) 0.58288(19) 0.0586(14) Uani 1 1 d . . . . .
H21 H 0.74125 0.981121 0.562525 0.07 Uiso 1 1 calc R U . . .
C22 C 0.6903(4) 0.9768(2) 0.6254(2) 0.0616(15) Uani 1 1 d . . . . .
H22 H 0.729848 1.020512 0.634076 0.074 Uiso 1 1 calc R U . . .
C23 C 0.6273(3) 0.9362(2) 0.65498(18) 0.0514(10) Uani 1 1 d . . . . .
H23 H 0.624586 0.951441 0.684321 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5670(3) 0.87247(19) 0.64230(14) 0.0379(8) Uani 1 1 d . . . . .
H24 H 0.524047 0.844509 0.663094 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6160(3) 0.68699(18) 0.63617(12) 0.0309(7) Uani 1 1 d . . . . .
H25A H 0.668005 0.730315 0.640814 0.037 Uiso 1 1 calc R U . . .
H25B H 0.650388 0.657718 0.612231 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6116(3) 0.64080(19) 0.67728(11) 0.0311(6) Uani 1 1 d . . . . .
H26A H 0.690281 0.61662 0.681771 0.037 Uiso 1 1 calc R U . . .
H26B H 0.595761 0.672905 0.702447 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6263(3) 0.45917(19) 0.63072(11) 0.0343(7) Uani 1 1 d . . . . .
C28 C 0.5812(4) 0.4899(3) 0.58746(13) 0.0489(10) Uani 1 1 d . . . . .
H28A H 0.573493 0.543336 0.58957 0.073 Uiso 1 1 calc R U . . .
H28B H 0.502672 0.468477 0.580641 0.073 Uiso 1 1 calc R U . . .
H28C H 0.638536 0.477575 0.564553 0.073 Uiso 1 1 calc R U . . .
C29 C 0.7562(4) 0.4841(3) 0.63808(17) 0.0583(12) Uani 1 1 d . . . . .
H29A H 0.782666 0.46874 0.666908 0.088 Uiso 1 1 calc R U . . .
H29B H 0.760725 0.537654 0.63587 0.088 Uiso 1 1 calc R U . . .
H29C H 0.808397 0.461901 0.616175 0.088 Uiso 1 1 calc R U . . .
C30 C 0.6197(5) 0.3748(2) 0.62850(15) 0.0547(12) Uani 1 1 d . . . . .
H30A H 0.662668 0.357508 0.602792 0.082 Uiso 1 1 calc R U . . .
H30B H 0.53543 0.359388 0.626874 0.082 Uiso 1 1 calc R U . . .
H30C H 0.65679 0.353767 0.654429 0.082 Uiso 1 1 calc R U . . .
C31 C 0.5884(3) 0.46731(16) 0.72598(11) 0.0249(6) Uani 1 1 d . . . . .
C32 C 0.6049(3) 0.52221(17) 0.75687(11) 0.0282(6) Uani 1 1 d . . . . .
H32 H 0.583319 0.571333 0.750229 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6526(4) 0.50576(18) 0.79718(11) 0.0336(7) Uani 1 1 d . . . . .
H33 H 0.663354 0.543622 0.817915 0.04 Uiso 1 1 calc R U . . .
C34 C 0.6846(3) 0.4343(2) 0.80734(11) 0.0340(7) Uani 1 1 d . . . . .
H34 H 0.718531 0.423396 0.834777 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6671(3) 0.37917(18) 0.77752(12) 0.0336(7) Uani 1 1 d . . . . .
H35 H 0.687418 0.330038 0.784654 0.04 Uiso 1 1 calc R U . . .
C36 C 0.6198(3) 0.39526(17) 0.73705(12) 0.0308(7) Uani 1 1 d . . . . .
H36 H 0.608672 0.35697 0.716616 0.037 Uiso 1 1 calc R U . . .
C38 C 0.3820(3) 0.45835(15) 0.66458(9) 0.0236(6) Uani 1 1 d . . . . .
C39 C 0.3545(3) 0.39147(15) 0.68497(10) 0.0259(5) Uani 1 1 d . . . . .
H39 H 0.403512 0.374793 0.708109 0.031 Uiso 1 1 calc R U . . .
C40 C 0.2574(3) 0.34952(17) 0.67195(10) 0.0282(6) Uani 1 1 d . . . . .
C41 C 0.1916(3) 0.37440(16) 0.63630(11) 0.0286(6) Uani 1 1 d . . . . .
H41 H 0.129358 0.343958 0.625364 0.034 Uiso 1 1 calc R U . . .
C42 C 0.2123(3) 0.44108(16) 0.61604(10) 0.0254(6) Uani 1 1 d . . . . .
C43 C 0.3059(3) 0.48729(15) 0.63196(10) 0.0223(5) Uani 1 1 d . . . . .
C44 C 0.1362(4) 0.46551(17) 0.57703(11) 0.0326(7) Uani 1 1 d . . . . .
C45 C 0.0661(4) 0.5358(2) 0.58788(14) 0.0411(8) Uani 1 1 d . . . . .
H45A H 0.017195 0.527571 0.613772 0.062 Uiso 1 1 calc R U . . .
H45B H 0.013765 0.548615 0.563569 0.062 Uiso 1 1 calc R U . . .
H45C H 0.122771 0.575903 0.593229 0.062 Uiso 1 1 calc R U . . .
C46 C 0.0447(4) 0.4066(2) 0.56367(15) 0.0459(10) Uani 1 1 d . . . . .
H46A H 0.087141 0.360998 0.556678 0.069 Uiso 1 1 calc R U . . .
H46B H -0.000029 0.423404 0.538252 0.069 Uiso 1 1 calc R U . . .
H46C H -0.01129 0.397739 0.587552 0.069 Uiso 1 1 calc R U . . .
C47 C 0.2185(4) 0.4801(2) 0.53810(12) 0.0480(10) Uani 1 1 d . . . . .
H47A H 0.280828 0.515421 0.546291 0.072 Uiso 1 1 calc R U . . .
H47B H 0.170804 0.500147 0.51422 0.072 Uiso 1 1 calc R U . . .
H47C H 0.256208 0.434116 0.528957 0.072 Uiso 1 1 calc R U . . .
C48 C 0.2240(4) 0.27640(19) 0.69363(14) 0.0382(8) Uani 1 1 d . . . . .
C49 C 0.0874(4) 0.2680(2) 0.69701(15) 0.0446(9) Uani 1 1 d . . . . .
H49A H 0.052219 0.268421 0.667976 0.067 Uiso 1 1 calc R U . . .
H49B H 0.054378 0.308759 0.713909 0.067 Uiso 1 1 calc R U . . .
H49C H 0.068248 0.221524 0.711316 0.067 Uiso 1 1 calc R U . . .
C50 C 0.2735(6) 0.2140(2) 0.6662(2) 0.078(2) Uani 1 1 d . . . . .
H50A H 0.361307 0.217278 0.665193 0.117 Uiso 1 1 calc R U . . .
H50B H 0.240985 0.217551 0.636861 0.117 Uiso 1 1 calc R U . . .
H50C H 0.249924 0.166952 0.679001 0.117 Uiso 1 1 calc R U . . .
C51 C 0.2747(5) 0.2714(3) 0.73927(18) 0.0677(16) Uani 1 1 d . . . . .
H51A H 0.248267 0.225452 0.752709 0.102 Uiso 1 1 calc R U . . .
H51B H 0.245885 0.31297 0.756412 0.102 Uiso 1 1 calc R U . . .
H51C H 0.362725 0.272394 0.738041 0.102 Uiso 1 1 calc R U . . .
C52 C 0.2843(3) 0.68405(17) 0.74860(10) 0.0287(6) Uani 1 1 d . . . . .
H52 H 0.231833 0.72655 0.756375 0.034 Uiso 1 1 calc R U . . .
C53 C 0.3575(4) 0.6643(2) 0.78849(13) 0.0484(9) Uani 1 1 d . . . . .
H53A H 0.403196 0.619333 0.78294 0.073 Uiso 1 1 calc R U . . .
H53B H 0.303344 0.656507 0.813034 0.073 Uiso 1 1 calc R U . . .
H53C H 0.41319 0.704375 0.795187 0.073 Uiso 1 1 calc R U . . .
C54 C 0.2024(3) 0.62050(16) 0.73610(11) 0.0267(6) Uani 1 1 d . . . . .
C55 C -0.0518(4) 0.5615(3) 0.72926(14) 0.0470(9) Uani 1 1 d . . . . .
H55A H -0.08377 0.610169 0.736326 0.071 Uiso 1 1 calc R U . . .
H55B H -0.117351 0.525627 0.729507 0.071 Uiso 1 1 calc R U . . .
H55C H -0.015029 0.562773 0.700495 0.071 Uiso 1 1 calc R U . . .
C56 C 0.0417(3) 0.54002(18) 0.76236(12) 0.0329(7) Uani 1 1 d . . . . .
C57 C -0.0126(3) 0.5361(2) 0.80758(13) 0.0401(8) Uani 1 1 d . . . . .
H57A H 0.050778 0.52506 0.828599 0.06 Uiso 1 1 calc R U . . .
H57B H -0.073643 0.497369 0.808437 0.06 Uiso 1 1 calc R U . . .
H57C H -0.049768 0.583241 0.814753 0.06 Uiso 1 1 calc R U . . .
C58 C 0.1060(4) 0.4694(2) 0.75140(16) 0.0483(10) Uani 1 1 d . . . . .
H58A H 0.138738 0.47262 0.722057 0.073 Uiso 1 1 calc R U . . .
H58B H 0.0493 0.428414 0.753071 0.073 Uiso 1 1 calc R U . . .
H58C H 0.171691 0.461495 0.771979 0.073 Uiso 1 1 calc R U . . .
N1 N 0.4937(2) 0.71102(14) 0.62472(9) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.5169(2) 0.58492(13) 0.67414(9) 0.0256(5) Uani 1 1 d . . . . .
O1 O 0.22369(19) 0.70461(12) 0.62249(8) 0.0257(4) Uani 1 1 d . . . . .
O2 O 0.31985(19) 0.55353(11) 0.61595(7) 0.0234(4) Uani 1 1 d . . . . .
O3 O 0.3545(3) 0.70517(12) 0.71431(7) 0.0323(5) Uani 1 1 d . . . . .
O4 O 0.2060(2) 0.59187(12) 0.70020(7) 0.0284(5) Uani 1 1 d . . . . .
O5 O 0.1293(2) 0.60084(12) 0.76747(8) 0.0331(5) Uani 1 1 d . . . . .
P1 P 0.47119(6) 0.77168(4) 0.58853(2) 0.02102(14) Uani 1 1 d . . . . .
P2 P 0.52776(7) 0.49778(4) 0.67400(2) 0.02200(14) Uani 1 1 d . . . . .
In01 In 0.35524(2) 0.64524(2) 0.65636(2) 0.02029(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O1 1.303(4) . ?
C1 C2 1.421(4) . ?
C1 C6 1.439(4) . ?
C2 C3 1.410(4) . ?
C2 P1 1.802(3) . ?
C3 C4 1.375(4) . ?
C3 H3 0.95 . ?
C4 C5 1.403(5) . ?
C4 C11 1.539(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.95 . ?
C6 C7 1.542(4) . ?
C7 C8 1.528(4) . ?
C7 C9 1.537(4) . ?
C7 C10 1.539(5) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.522(5) . ?
C11 C13 1.522(5) . ?
C11 C14 1.528(5) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C18 1.537(5) . ?
C15 C16 1.537(5) . ?
C15 C17 1.538(5) . ?
C15 P1 1.857(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C24 1.391(5) . ?
C19 C20 1.391(5) . ?
C19 P1 1.829(3) . ?
C20 C21 1.400(6) . ?
C20 H20 0.95 . ?
C21 C22 1.383(8) . ?
C21 H21 0.95 . ?
C22 C23 1.369(8) . ?
C22 H22 0.95 . ?
C23 C24 1.398(5) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 N1 1.473(4) . ?
C25 C26 1.526(4) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 N2 1.469(4) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C29 1.533(6) . ?
C27 C28 1.536(5) . ?
C27 C30 1.543(5) . ?
C27 P2 1.868(3) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.396(5) . ?
C31 C36 1.402(4) . ?
C31 P2 1.830(3) . ?
C32 C33 1.388(5) . ?
C32 H32 0.95 . ?
C33 C34 1.387(5) . ?
C33 H33 0.95 . ?
C34 C35 1.379(5) . ?
C34 H34 0.95 . ?
C35 C36 1.389(5) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C38 C39 1.407(4) . ?
C38 C43 1.419(4) . ?
C38 P2 1.798(3) . ?
C39 C40 1.384(5) . ?
C39 H39 0.95 . ?
C40 C41 1.399(5) . ?
C40 C48 1.538(5) . ?
C41 C42 1.387(4) . ?
C41 H41 0.95 . ?
C42 C43 1.428(4) . ?
C42 C44 1.540(4) . ?
C43 O2 1.315(4) . ?
C44 C47 1.536(6) . ?
C44 C45 1.537(5) . ?
C44 C46 1.537(5) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 C50 1.522(6) . ?
C48 C51 1.524(6) . ?
C48 C49 1.531(5) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 O3 1.372(4) . ?
C52 C53 1.522(5) . ?
C52 C54 1.524(4) . ?
C52 H52 1 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 O4 1.228(4) . ?
C54 O5 1.316(4) . ?
C55 C56 1.512(5) . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 O5 1.485(4) . ?
C56 C58 1.511(5) . ?
C56 C57 1.525(5) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
N1 P1 1.594(3) . ?
N1 In01 2.184(2) . ?
N2 P2 1.594(2) . ?
N2 In01 2.180(2) . ?
O1 In01 2.101(2) . ?
O2 In01 2.125(2) . ?
O3 In01 2.100(2) . ?
O4 In01 2.355(2) . ?

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
O1 C1 C2 123.5(3) . . ?
O1 C1 C6 119.5(3) . . ?
C2 C1 C6 117.0(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 P1 114.8(2) . . ?
C1 C2 P1 124.5(2) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C11 121.6(3) . . ?
C5 C4 C11 121.4(3) . . ?
C6 C5 C4 123.7(3) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 120.9(3) . . ?
C1 C6 C7 120.1(3) . . ?
C8 C7 C9 106.7(3) . . ?
C8 C7 C10 107.6(3) . . ?
C9 C7 C10 109.0(3) . . ?
C8 C7 C6 112.6(3) . . ?
C9 C7 C6 113.3(3) . . ?
C10 C7 C6 107.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 109.6(4) . . ?
C12 C11 C14 107.2(3) . . ?
C13 C11 C14 109.8(4) . . ?
C12 C11 C4 111.1(3) . . ?
C13 C11 C4 108.7(3) . . ?
C14 C11 C4 110.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 108.6(3) . . ?
C18 C15 C17 109.6(3) . . ?
C16 C15 C17 109.8(3) . . ?
C18 C15 P1 104.8(2) . . ?
C16 C15 P1 113.2(2) . . ?
C17 C15 P1 110.6(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.3(3) . . ?
C24 C19 P1 113.2(2) . . ?
C20 C19 P1 127.3(3) . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.3(4) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N1 C25 C26 109.6(2) . . ?
N1 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
N1 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
N2 C26 C25 110.5(3) . . ?
N2 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C29 C27 C28 109.2(4) . . ?
C29 C27 C30 110.3(4) . . ?
C28 C27 C30 108.1(3) . . ?
C29 C27 P2 109.6(3) . . ?
C28 C27 P2 107.2(2) . . ?
C30 C27 P2 112.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 P2 115.6(2) . . ?
C36 C31 P2 126.2(3) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C39 C38 C43 120.8(3) . . ?
C39 C38 P2 118.0(2) . . ?
C43 C38 P2 120.3(2) . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 117.3(3) . . ?
C39 C40 C48 122.8(3) . . ?
C41 C40 C48 119.9(3) . . ?
C42 C41 C40 123.6(3) . . ?
C42 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
C41 C42 C43 118.9(3) . . ?
C41 C42 C44 121.1(3) . . ?
C43 C42 C44 120.1(3) . . ?
O2 C43 C38 122.7(3) . . ?
O2 C43 C42 119.9(3) . . ?
C38 C43 C42 117.5(3) . . ?
C47 C44 C45 109.2(3) . . ?
C47 C44 C46 107.8(3) . . ?
C45 C44 C46 107.8(3) . . ?
C47 C44 C42 109.7(3) . . ?
C45 C44 C42 110.4(3) . . ?
C46 C44 C42 111.9(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C51 109.7(4) . . ?
C50 C48 C49 108.8(4) . . ?
C51 C48 C49 107.4(4) . . ?
C50 C48 C40 108.5(3) . . ?
C51 C48 C40 111.5(3) . . ?
C49 C48 C40 110.9(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O3 C52 C53 112.9(3) . . ?
O3 C52 C54 111.0(3) . . ?
C53 C52 C54 110.2(3) . . ?
O3 C52 H52 107.5 . . ?
C53 C52 H52 107.5 . . ?
C54 C52 H52 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O4 C54 O5 124.8(3) . . ?
O4 C54 C52 122.2(3) . . ?
O5 C54 C52 112.9(3) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O5 C56 C58 110.4(3) . . ?
O5 C56 C55 109.3(3) . . ?
C58 C56 C55 113.3(4) . . ?
O5 C56 C57 101.4(3) . . ?
C58 C56 C57 110.7(3) . . ?
C55 C56 C57 111.2(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C25 N1 P1 121.4(2) . . ?
C25 N1 In01 112.37(18) . . ?
P1 N1 In01 125.84(14) . . ?
C26 N2 P2 129.6(2) . . ?
C26 N2 In01 104.99(18) . . ?
P2 N2 In01 124.40(14) . . ?
C1 O1 In01 130.54(19) . . ?
C43 O2 In01 121.55(18) . . ?
C52 O3 In01 121.07(19) . . ?
C54 O4 In01 111.6(2) . . ?
C54 O5 C56 122.1(3) . . ?
N1 P1 C2 111.72(14) . . ?
N1 P1 C19 108.55(14) . . ?
C2 P1 C19 103.94(14) . . ?
N1 P1 C15 113.38(15) . . ?
C2 P1 C15 107.16(15) . . ?
C19 P1 C15 111.70(15) . . ?
N2 P2 C38 109.33(14) . . ?
N2 P2 C31 109.15(15) . . ?
C38 P2 C31 110.71(14) . . ?
N2 P2 C27 114.97(16) . . ?
C38 P2 C27 105.23(15) . . ?
C31 P2 C27 107.39(15) . . ?
O3 In01 O1 98.91(10) . . ?
O3 In01 O2 155.69(8) . . ?
O1 In01 O2 89.03(8) . . ?
O3 In01 N2 92.89(11) . . ?
O1 In01 N2 164.01(10) . . ?
O2 In01 N2 84.51(9) . . ?
O3 In01 N1 95.72(10) . . ?
O1 In01 N1 89.13(8) . . ?
O2 In01 N1 107.42(9) . . ?
N2 In01 N1 78.94(10) . . ?
O3 In01 O4 73.77(9) . . ?
O1 In01 O4 90.50(8) . . ?
O2 In01 O4 83.27(8) . . ?
N2 In01 O4 103.20(9) . . ?
N1 In01 O4 169.29(9) . . ?



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 -0.041 0.750 0.000 671 64 ' '
2 0.029 0.250 0.500 671 64 ' '
3 0.195 0.100 0.933 15 0 ' '
4 0.304 0.900 0.433 15 0 ' '
5 0.695 0.400 0.066 15 0 ' '
6 0.804 0.600 0.566 15 0 ' '
# Missing Reflections Below sin(th)/lambda = 0.25

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 1 2.813
0 0 2 2.857
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelxt_a.res in P2(1)2(1)2(1)
CELL   11.1280   18.2363   30.9376     90.00     90.00     90.00
SPGR P212121
# Solvent Accessible Volume =      1399
# Electrons Found in S.A.V. =       128
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.890 0.221 0.522 !       1.38 eA-3
C102 0.111 0.720 0.979 !       1.37 eA-3
C103 0.862 0.267 0.463 !       1.29 eA-3
C104 0.124 0.707 0.902 !       1.25 eA-3
C105 0.126 0.749 0.010 !       1.21 eA-3
C106 0.920 0.206 0.570 !       1.18 eA-3
C107 0.669 0.816 0.024 !       1.14 eA-3
C108 0.217 0.720 0.965 !       1.14 eA-3
C109 0.842 0.785 0.040 !       1.13 eA-3
C110 0.561 0.721 0.944 !       1.07 eA-3
C111 0.515 0.704 0.937 !       1.07 eA-3
C112 0.175 0.719 0.932 !       1.02 eA-3
C113 0.220 0.314 0.415 !       0.91 eA-3
C114 0.455 0.710 0.958 !       0.85 eA-3
C115 0.966 0.248 0.474 !       0.81 eA-3
C116 0.028 0.760 0.086 !       0.69 eA-3
C117 0.095 0.332 0.423 !       0.67 eA-3
Q118 0.310 0.918 0.960 !       0.58 eA-3
C119 0.512 0.313 0.440 !       0.58 eA-3
Q120 0.638 0.159 0.373 !       0.55 eA-3
Q121 0.377 0.859 0.787 !       0.55 eA-3
C122 0.483 0.096 0.586 !       0.54 eA-3
Q123 0.359 0.155 0.890 !       0.54 eA-3
Q124 0.640 0.156 0.116 !       0.53 eA-3
C125 0.078 0.265 0.497 !       0.53 eA-3
Q126 0.638 0.319-0.002 !       0.52 eA-3
Q127 0.642 0.748 0.160 !       0.50 eA-3
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2018636'
loop_
_audit_author_name
_audit_author_address
'Christopher Durr'
;University of Oxford
United States of America
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_date             2017-12-13T13:47:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C65 H87 In N2 O4 P2'
_chemical_formula_weight         1137.12
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
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'

_cell_length_a                   20.6809(2)
_cell_length_b                   18.5748(2)
_cell_length_c                   15.7154(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6036.97(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19976
_cell_measurement_theta_min      4.221
_cell_measurement_theta_max      76.33

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             2408

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.67398
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.435
_shelx_estimated_absorpt_T_max   0.825

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0412422
_diffrn_orient_matrix_ub_12      0.0688349
_diffrn_orient_matrix_ub_13      -0.0070886
_diffrn_orient_matrix_ub_21      0.0049455
_diffrn_orient_matrix_ub_22      0.0108409
_diffrn_orient_matrix_ub_23      0.0969852
_diffrn_orient_matrix_ub_31      0.0618072
_diffrn_orient_matrix_ub_32      0.0450137
_diffrn_orient_matrix_ub_33      -0.0124519
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_number            36488
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.684
_diffrn_reflns_theta_max         76.422
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.912
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.822
_reflns_Friedel_coverage         0.766
_reflns_number_total             11541
_reflns_number_gt                11040
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+2.3665P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11541
_refine_ls_number_parameters     684
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.027
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 4482 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(4)
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.42373(16) 0.45370(17) 0.7288(2) 0.0169(6) Uani 1 1 d . . . . .
C3A C 0.6604(3) 0.0469(4) 0.0069(4) 0.0629(16) Uani 1 1 d . . . . .
H3A1 H 0.684926 0.020186 -0.037061 0.075 Uiso 1 1 calc R U . . .
H3A2 H 0.617279 0.059373 -0.016031 0.075 Uiso 1 1 calc R U . . .
C2 C 0.35504(16) 0.46592(18) 0.7321(2) 0.0190(6) Uani 1 1 d . . . . .
C4A C 0.6545(3) 0.0034(3) 0.0870(4) 0.0570(15) Uani 1 1 d . . . . .
H4A1 H 0.608879 -0.01054 0.096729 0.068 Uiso 1 1 calc R U . . .
H4A2 H 0.680943 -0.040886 0.082977 0.068 Uiso 1 1 calc R U . . .
C3 C 0.33268(16) 0.53559(19) 0.7227(2) 0.0203(7) Uani 1 1 d . . . . .
H3 H 0.287334 0.543327 0.725774 0.024 Uiso 1 1 calc R U . . .
O1A O 0.6772(3) 0.0482(3) 0.1552(3) 0.0762(14) Uani 1 1 d . . . . .
C4 C 0.37241(15) 0.59553(16) 0.7089(3) 0.0188(6) Uani 1 1 d . . . . .
C1A C 0.7225(3) 0.0955(3) 0.1208(4) 0.0528(13) Uani 1 1 d . . . . .
H1A1 H 0.76553 0.07247 0.116657 0.063 Uiso 1 1 calc R U . . .
H1A2 H 0.726113 0.139599 0.155804 0.063 Uiso 1 1 calc R U . . .
C5 C 0.43797(14) 0.58384(15) 0.7051(3) 0.0184(6) Uani 1 1 d . . . . .
H5 H 0.466293 0.623345 0.695893 0.022 Uiso 1 1 calc R U . . .
C6 C 0.46377(15) 0.51409(17) 0.7145(2) 0.0168(7) Uani 1 1 d . . . . .
C7 C 0.30880(18) 0.4026(2) 0.7456(3) 0.0280(8) Uani 1 1 d . . . . .
C8 C 0.3231(2) 0.3659(2) 0.8311(3) 0.0356(10) Uani 1 1 d . . . . .
H8A H 0.293612 0.325167 0.838969 0.053 Uiso 1 1 calc R U . . .
H8B H 0.316905 0.40061 0.877425 0.053 Uiso 1 1 calc R U . . .
H8C H 0.367849 0.348654 0.831554 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3163(2) 0.3489(2) 0.6718(3) 0.0385(10) Uani 1 1 d . . . . .
H9A H 0.309392 0.373846 0.617661 0.058 Uiso 1 1 calc R U . . .
H9B H 0.2843 0.310264 0.677925 0.058 Uiso 1 1 calc R U . . .
H9C H 0.359881 0.328246 0.67289 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2378(2) 0.4274(3) 0.7475(5) 0.0552(16) Uani 1 1 d . . . . .
H10A H 0.227022 0.45087 0.693471 0.083 Uiso 1 1 calc R U . . .
H10B H 0.231566 0.461571 0.794338 0.083 Uiso 1 1 calc R U . . .
H10C H 0.20957 0.385639 0.755905 0.083 Uiso 1 1 calc R U . . .
C11 C 0.34163(15) 0.67004(16) 0.6963(4) 0.0224(6) Uani 1 1 d . . . . .
C12 C 0.39313(18) 0.72830(19) 0.6819(3) 0.0294(9) Uani 1 1 d . . . . .
H12A H 0.421592 0.730832 0.731672 0.044 Uiso 1 1 calc R U . . .
H12B H 0.371963 0.77496 0.6735 0.044 Uiso 1 1 calc R U . . .
H12C H 0.41872 0.716288 0.631372 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3018(2) 0.6904(2) 0.7752(3) 0.0309(9) Uani 1 1 d . . . . .
H13A H 0.266924 0.655297 0.783116 0.046 Uiso 1 1 calc R U . . .
H13B H 0.283226 0.738467 0.767428 0.046 Uiso 1 1 calc R U . . .
H13C H 0.329858 0.690349 0.825476 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2968(2) 0.6677(2) 0.6180(3) 0.0358(11) Uani 1 1 d . . . . .
H14A H 0.321809 0.653863 0.567688 0.054 Uiso 1 1 calc R U . . .
H14B H 0.277574 0.715295 0.609028 0.054 Uiso 1 1 calc R U . . .
H14C H 0.262353 0.632309 0.62768 0.054 Uiso 1 1 calc R U . . .
C15 C 0.57759(17) 0.50317(17) 0.8231(2) 0.0184(6) Uani 1 1 d . . . . .
C16 C 0.64277(18) 0.4901(2) 0.8409(3) 0.0244(7) Uani 1 1 d . . . . .
H16 H 0.67224 0.481523 0.795674 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6645(2) 0.4896(2) 0.9241(3) 0.0278(8) Uani 1 1 d . . . . .
H17 H 0.708926 0.480787 0.935746 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6218(2) 0.5019(2) 0.9909(3) 0.0277(8) Uani 1 1 d . . . . .
H18 H 0.636952 0.50115 1.047908 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5573(2) 0.5153(2) 0.9744(2) 0.0262(8) Uani 1 1 d . . . . .
H19 H 0.528167 0.523934 1.019986 0.031 Uiso 1 1 calc R U . . .
C20 C 0.53498(18) 0.51610(19) 0.8904(2) 0.0231(7) Uani 1 1 d . . . . .
H20 H 0.49066 0.525481 0.878989 0.028 Uiso 1 1 calc R U . . .
C21 C 0.58297(15) 0.58704(17) 0.6698(2) 0.0175(6) Uani 1 1 d . . . . .
C22 C 0.57652(18) 0.5996(2) 0.5827(3) 0.0246(7) Uani 1 1 d . . . . .
H22 H 0.55707 0.564147 0.547431 0.03 Uiso 1 1 calc R U . . .
C23 C 0.5983(2) 0.6636(2) 0.5470(3) 0.0306(8) Uani 1 1 d . . . . .
H23 H 0.593725 0.671644 0.487635 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6266(2) 0.7155(2) 0.5978(3) 0.0350(9) Uani 1 1 d . . . . .
H24 H 0.642327 0.758809 0.57321 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6321(2) 0.7044(2) 0.6841(3) 0.0380(11) Uani 1 1 d . . . . .
H25 H 0.650504 0.740725 0.719104 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6107(2) 0.6401(2) 0.7205(3) 0.0293(9) Uani 1 1 d . . . . .
H26 H 0.615054 0.632502 0.779971 0.035 Uiso 1 1 calc R U . . .
C27 C 0.63809(15) 0.42190(18) 0.6367(2) 0.0185(6) Uani 1 1 d . . . . .
H27A H 0.656173 0.38949 0.680651 0.022 Uiso 1 1 calc R U . . .
H27B H 0.662152 0.467925 0.639286 0.022 Uiso 1 1 calc R U . . .
C28 C 0.64813(16) 0.38742(19) 0.5478(2) 0.0218(7) Uani 1 1 d . . . . .
C29 C 0.6586(2) 0.4461(2) 0.4804(3) 0.0350(10) Uani 1 1 d . . . . .
H29A H 0.69727 0.474088 0.494754 0.053 Uiso 1 1 calc R U . . .
H29B H 0.620914 0.477976 0.47888 0.053 Uiso 1 1 calc R U . . .
H29C H 0.664416 0.423563 0.42451 0.053 Uiso 1 1 calc R U . . .
C30 C 0.70713(19) 0.3386(2) 0.5523(3) 0.0363(10) Uani 1 1 d . . . . .
H30A H 0.699153 0.299839 0.593315 0.054 Uiso 1 1 calc R U . . .
H30B H 0.74478 0.366703 0.570535 0.054 Uiso 1 1 calc R U . . .
H30C H 0.715454 0.317841 0.496069 0.054 Uiso 1 1 calc R U . . .
C31 C 0.58853(17) 0.34492(18) 0.5184(2) 0.0197(7) Uani 1 1 d . . . . .
H31A H 0.553057 0.379235 0.506446 0.024 Uiso 1 1 calc R U . . .
H31B H 0.59911 0.319908 0.464582 0.024 Uiso 1 1 calc R U . . .
C32 C 0.59734(16) 0.17612(17) 0.4743(2) 0.0174(6) Uani 1 1 d . . . . .
C33 C 0.65869(18) 0.16144(19) 0.5072(3) 0.0232(7) Uani 1 1 d . . . . .
H33 H 0.66826 0.172727 0.564844 0.028 Uiso 1 1 calc R U . . .
C34 C 0.70558(18) 0.1305(2) 0.4561(3) 0.0281(8) Uani 1 1 d . . . . .
H34 H 0.747062 0.119945 0.478867 0.034 Uiso 1 1 calc R U . . .
C35 C 0.6922(2) 0.1148(2) 0.3718(3) 0.0281(9) Uani 1 1 d . . . . .
H35 H 0.724487 0.093933 0.336615 0.034 Uiso 1 1 calc R U . . .
C36 C 0.6319(2) 0.1295(2) 0.3391(3) 0.0267(8) Uani 1 1 d . . . . .
H36 H 0.622828 0.118435 0.281318 0.032 Uiso 1 1 calc R U . . .
C37 C 0.58431(17) 0.16026(18) 0.3894(2) 0.0215(7) Uani 1 1 d . . . . .
H37 H 0.542942 0.170476 0.366114 0.026 Uiso 1 1 calc R U . . .
C38 C 0.46229(16) 0.22214(19) 0.4909(2) 0.0196(7) Uani 1 1 d . . . . .
C39 C 0.43515(17) 0.2896(2) 0.4776(3) 0.0239(7) Uani 1 1 d . . . . .
H39 H 0.458466 0.331556 0.493562 0.029 Uiso 1 1 calc R U . . .
C40 C 0.37447(19) 0.2963(2) 0.4414(3) 0.0297(8) Uani 1 1 d . . . . .
H40 H 0.356498 0.342675 0.431945 0.036 Uiso 1 1 calc R U . . .
C61 C 0.33993(18) 0.2352(2) 0.4189(3) 0.0302(8) Uani 1 1 d . . . . .
H61 H 0.298344 0.239588 0.39376 0.036 Uiso 1 1 calc R U . . .
C62 C 0.3662(2) 0.1682(2) 0.4332(3) 0.0325(9) Uani 1 1 d . . . . .
H62 H 0.342201 0.126358 0.418502 0.039 Uiso 1 1 calc R U . . .
C63 C 0.42689(19) 0.1609(2) 0.4687(3) 0.0280(8) Uani 1 1 d . . . . .
H63 H 0.444566 0.114343 0.477991 0.034 Uiso 1 1 calc R U . . .
C64 C 0.52463(16) 0.15126(19) 0.6283(2) 0.0182(6) Uani 1 1 d . . . . .
C65 C 0.47959(15) 0.17147(16) 0.6915(4) 0.0183(7) Uani 1 1 d . . . . .
C66 C 0.45233(18) 0.11549(19) 0.7427(2) 0.0226(7) Uani 1 1 d . . . . .
C67 C 0.47760(18) 0.04614(19) 0.7334(2) 0.0232(7) Uani 1 1 d . . . . .
H67 H 0.460791 0.009223 0.768895 0.028 Uiso 1 1 calc R U . . .
C68 C 0.52640(17) 0.02728(19) 0.6747(2) 0.0215(8) Uani 1 1 d . . . . .
C69 C 0.54743(17) 0.08054(18) 0.6202(2) 0.0200(7) Uani 1 1 d . . . . .
H69 H 0.577684 0.069179 0.576768 0.024 Uiso 1 1 calc R U . . .
C70 C 0.3948(2) 0.1305(2) 0.8017(3) 0.0296(8) Uani 1 1 d . . . . .
C71 C 0.3391(2) 0.1596(3) 0.7483(4) 0.0416(11) Uani 1 1 d . . . . .
H71A H 0.324891 0.122539 0.708021 0.062 Uiso 1 1 calc R U . . .
H71B H 0.353646 0.202182 0.716777 0.062 Uiso 1 1 calc R U . . .
H71C H 0.303069 0.172802 0.785582 0.062 Uiso 1 1 calc R U . . .
C72 C 0.4129(3) 0.1850(2) 0.8717(3) 0.0424(12) Uani 1 1 d . . . . .
H72A H 0.429477 0.229146 0.845341 0.064 Uiso 1 1 calc R U . . .
H72B H 0.446278 0.164222 0.908527 0.064 Uiso 1 1 calc R U . . .
H72C H 0.374524 0.196389 0.905682 0.064 Uiso 1 1 calc R U . . .
C73 C 0.3707(2) 0.0618(2) 0.8463(3) 0.0417(11) Uani 1 1 d . . . . .
H73A H 0.333241 0.073369 0.881888 0.063 Uiso 1 1 calc R U . . .
H73B H 0.405355 0.042122 0.882 0.063 Uiso 1 1 calc R U . . .
H73C H 0.358294 0.026062 0.803425 0.063 Uiso 1 1 calc R U . . .
C74 C 0.5523(2) -0.0501(2) 0.6711(3) 0.0303(9) Uani 1 1 d . . . . .
C75 C 0.6090(2) -0.0577(2) 0.6092(4) 0.0419(11) Uani 1 1 d . . . . .
H75A H 0.628604 -0.105366 0.615779 0.063 Uiso 1 1 calc R U . . .
H75B H 0.641296 -0.020508 0.62137 0.063 Uiso 1 1 calc R U . . .
H75C H 0.593296 -0.052013 0.550707 0.063 Uiso 1 1 calc R U . . .
C76 C 0.4995(3) -0.1019(3) 0.6447(5) 0.0585(17) Uani 1 1 d . . . . .
H76A H 0.486067 -0.091287 0.586207 0.088 Uiso 1 1 calc R U . . .
H76B H 0.46234 -0.09667 0.682925 0.088 Uiso 1 1 calc R U . . .
H76C H 0.515832 -0.15137 0.64779 0.088 Uiso 1 1 calc R U . . .
C77 C 0.5775(4) -0.0710(3) 0.7599(4) 0.0641(18) Uani 1 1 d . . . . .
H77A H 0.599302 -0.117696 0.756706 0.096 Uiso 1 1 calc R U . . .
H77B H 0.541064 -0.074124 0.799646 0.096 Uiso 1 1 calc R U . . .
H77C H 0.60803 -0.03435 0.779803 0.096 Uiso 1 1 calc R U . . .
C78 C 0.60799(18) 0.27634(19) 0.8587(2) 0.0233(7) Uani 1 1 d . . . . .
C79 C 0.6797(2) 0.2873(3) 0.8807(4) 0.0445(12) Uani 1 1 d . . . . .
H79A H 0.706571 0.267782 0.834774 0.067 Uiso 1 1 calc R U . . .
H79B H 0.689714 0.26223 0.933943 0.067 Uiso 1 1 calc R U . . .
H79C H 0.688539 0.338807 0.887304 0.067 Uiso 1 1 calc R U . . .
C80 C 0.5961(3) 0.1979(2) 0.8374(4) 0.0500(14) Uani 1 1 d . . . . .
H80A H 0.550612 0.191189 0.821912 0.075 Uiso 1 1 calc R U . . .
H80B H 0.606397 0.168053 0.886972 0.075 Uiso 1 1 calc R U . . .
H80C H 0.623659 0.183793 0.789465 0.075 Uiso 1 1 calc R U . . .
C81 C 0.5658(3) 0.3011(4) 0.9311(4) 0.067(2) Uani 1 1 d . . . . .
H81A H 0.578013 0.350111 0.947572 0.1 Uiso 1 1 calc R U . . .
H81B H 0.57136 0.268704 0.979746 0.1 Uiso 1 1 calc R U . . .
H81C H 0.520401 0.300578 0.913012 0.1 Uiso 1 1 calc R U . . .
N1 N 0.56883(13) 0.43571(14) 0.65591(19) 0.0158(5) Uani 1 1 d . . . . .
N2 N 0.56544(14) 0.29122(15) 0.58076(18) 0.0170(5) Uani 1 1 d . . . . .
O1 O 0.44635(12) 0.38825(13) 0.74163(18) 0.0233(5) Uani 1 1 d . . . . .
C2A C 0.6959(4) 0.1125(4) 0.0336(4) 0.070(2) Uani 1 1 d . . . . .
H2A1 H 0.666409 0.154475 0.036088 0.084 Uiso 1 1 calc R U . . .
H2A2 H 0.7314 0.123398 -0.006684 0.084 Uiso 1 1 calc R U . . .
O2 O 0.46275(10) 0.23942(11) 0.7010(2) 0.0224(4) Uani 1 1 d . . . . .
O3 O 0.59732(19) 0.3193(2) 0.7875(2) 0.0498(10) Uani 1 1 d . . . . .
P1 P 0.54982(4) 0.50430(4) 0.71331(5) 0.01477(16) Uani 1 1 d . . . . .
P2 P 0.53910(4) 0.21523(4) 0.54627(6) 0.01537(15) Uani 1 1 d . . . . .
In01 In 0.52721(2) 0.33040(2) 0.70061(2) 0.01544(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O1 1.318(4) . ?
C1 C6 1.412(4) . ?
C1 C2 1.440(4) . ?
C3A C2A 1.483(10) . ?
C3A C4A 1.501(9) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C2 C3 1.382(5) . ?
C2 C7 1.531(5) . ?
C4A O1A 1.435(8) . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
C3 C4 1.401(5) . ?
C3 H3 0.95 . ?
O1A C1A 1.393(8) . ?
C4 C5 1.374(4) . ?
C4 C11 1.536(4) . ?
C1A C2A 1.510(9) . ?
C1A H1A1 0.99 . ?
C1A H1A2 0.99 . ?
C5 C6 1.409(4) . ?
C5 H5 0.95 . ?
C6 P1 1.789(3) . ?
C7 C8 1.535(6) . ?
C7 C9 1.538(6) . ?
C7 C10 1.540(5) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.535(5) . ?
C11 C13 1.537(6) . ?
C11 C14 1.541(7) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C20 1.397(5) . ?
C15 C16 1.398(5) . ?
C15 P1 1.818(4) . ?
C16 C17 1.383(6) . ?
C16 H16 0.95 . ?
C17 C18 1.391(6) . ?
C17 H17 0.95 . ?
C18 C19 1.381(6) . ?
C18 H18 0.95 . ?
C19 C20 1.399(6) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C26 1.390(5) . ?
C21 C22 1.395(5) . ?
C21 P1 1.817(3) . ?
C22 C23 1.388(5) . ?
C22 H22 0.95 . ?
C23 C24 1.383(6) . ?
C23 H23 0.95 . ?
C24 C25 1.376(7) . ?
C24 H24 0.95 . ?
C25 C26 1.397(5) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 N1 1.486(4) . ?
C27 C28 1.550(5) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C30 1.522(5) . ?
C28 C31 1.535(5) . ?
C28 C29 1.535(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 N2 1.477(4) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C37 1.392(5) . ?
C32 C33 1.397(5) . ?
C32 P2 1.805(3) . ?
C33 C34 1.385(5) . ?
C33 H33 0.95 . ?
C34 C35 1.384(6) . ?
C34 H34 0.95 . ?
C35 C36 1.375(6) . ?
C35 H35 0.95 . ?
C36 C37 1.386(5) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 C39 1.389(5) . ?
C38 C63 1.397(5) . ?
C38 P2 1.816(4) . ?
C39 C40 1.384(5) . ?
C39 H39 0.95 . ?
C40 C61 1.387(6) . ?
C40 H40 0.95 . ?
C61 C62 1.377(6) . ?
C61 H61 0.95 . ?
C62 C63 1.380(6) . ?
C62 H62 0.95 . ?
C63 H63 0.95 . ?
C64 C69 1.402(5) . ?
C64 C65 1.413(6) . ?
C64 P2 1.779(4) . ?
C65 O2 1.318(4) . ?
C65 C66 1.430(5) . ?
C66 C67 1.398(5) . ?
C66 C70 1.534(5) . ?
C67 C68 1.411(5) . ?
C67 H67 0.95 . ?
C68 C69 1.379(5) . ?
C68 C74 1.535(5) . ?
C69 H69 0.95 . ?
C70 C71 1.525(7) . ?
C70 C73 1.538(5) . ?
C70 C72 1.541(6) . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 C76 1.514(7) . ?
C74 C75 1.531(6) . ?
C74 C77 1.538(8) . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 O3 1.393(5) . ?
C78 C81 1.506(7) . ?
C78 C80 1.515(6) . ?
C78 C79 1.536(6) . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
N1 P1 1.610(3) . ?
N1 In01 2.250(3) . ?
N2 P2 1.607(3) . ?
N2 In01 2.168(3) . ?
O1 In01 2.090(2) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
O2 In01 2.152(2) . ?
O3 In01 2.002(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
O1 C1 C6 123.3(3) . . ?
O1 C1 C2 119.3(3) . . ?
C6 C1 C2 117.3(3) . . ?
C2A C3A C4A 104.2(6) . . ?
C2A C3A H3A1 110.9 . . ?
C4A C3A H3A1 110.9 . . ?
C2A C3A H3A2 110.9 . . ?
C4A C3A H3A2 110.9 . . ?
H3A1 C3A H3A2 108.9 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C7 121.7(3) . . ?
C1 C2 C7 120.0(3) . . ?
O1A C4A C3A 106.7(5) . . ?
O1A C4A H4A1 110.4 . . ?
C3A C4A H4A1 110.4 . . ?
O1A C4A H4A2 110.4 . . ?
C3A C4A H4A2 110.4 . . ?
H4A1 C4A H4A2 108.6 . . ?
C2 C3 C4 124.4(3) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C1A O1A C4A 107.2(5) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C11 123.0(3) . . ?
C3 C4 C11 119.5(3) . . ?
O1A C1A C2A 103.9(5) . . ?
O1A C1A H1A1 111 . . ?
C2A C1A H1A1 111 . . ?
O1A C1A H1A2 111 . . ?
C2A C1A H1A2 111 . . ?
H1A1 C1A H1A2 109 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 121.7(3) . . ?
C5 C6 P1 118.0(2) . . ?
C1 C6 P1 120.3(2) . . ?
C2 C7 C8 110.0(3) . . ?
C2 C7 C9 109.3(3) . . ?
C8 C7 C9 110.7(4) . . ?
C2 C7 C10 111.6(3) . . ?
C8 C7 C10 107.5(4) . . ?
C9 C7 C10 107.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C4 111.5(3) . . ?
C12 C11 C13 108.5(3) . . ?
C4 C11 C13 109.8(4) . . ?
C12 C11 C14 108.7(4) . . ?
C4 C11 C14 109.1(3) . . ?
C13 C11 C14 109.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 119.1(3) . . ?
C20 C15 P1 121.1(3) . . ?
C16 C15 P1 119.8(3) . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.3(4) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C26 C21 C22 118.9(3) . . ?
C26 C21 P1 122.6(3) . . ?
C22 C21 P1 118.4(3) . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.1(4) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N1 C27 C28 112.6(3) . . ?
N1 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
N1 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C30 C28 C31 110.6(3) . . ?
C30 C28 C29 110.0(3) . . ?
C31 C28 C29 105.7(3) . . ?
C30 C28 C27 108.2(3) . . ?
C31 C28 C27 112.1(3) . . ?
C29 C28 C27 110.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C28 114.0(3) . . ?
N2 C31 H31A 108.7 . . ?
C28 C31 H31A 108.7 . . ?
N2 C31 H31B 108.7 . . ?
C28 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C37 C32 C33 119.3(3) . . ?
C37 C32 P2 123.8(3) . . ?
C33 C32 P2 116.9(3) . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C32 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
C39 C38 C63 119.0(3) . . ?
C39 C38 P2 119.3(3) . . ?
C63 C38 P2 121.4(3) . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C61 119.9(4) . . ?
C39 C40 H40 120 . . ?
C61 C40 H40 120 . . ?
C62 C61 C40 119.7(4) . . ?
C62 C61 H61 120.2 . . ?
C40 C61 H61 120.2 . . ?
C61 C62 C63 120.9(4) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C62 C63 C38 119.9(4) . . ?
C62 C63 H63 120.1 . . ?
C38 C63 H63 120.1 . . ?
C69 C64 C65 122.3(3) . . ?
C69 C64 P2 120.2(3) . . ?
C65 C64 P2 116.3(3) . . ?
O2 C65 C64 120.5(4) . . ?
O2 C65 C66 121.9(4) . . ?
C64 C65 C66 117.5(3) . . ?
C67 C66 C65 117.6(3) . . ?
C67 C66 C70 121.4(3) . . ?
C65 C66 C70 120.9(3) . . ?
C66 C67 C68 124.4(3) . . ?
C66 C67 H67 117.8 . . ?
C68 C67 H67 117.8 . . ?
C69 C68 C67 117.0(3) . . ?
C69 C68 C74 122.6(3) . . ?
C67 C68 C74 120.4(3) . . ?
C68 C69 C64 120.7(3) . . ?
C68 C69 H69 119.7 . . ?
C64 C69 H69 119.7 . . ?
C71 C70 C66 108.5(4) . . ?
C71 C70 C73 107.5(4) . . ?
C66 C70 C73 112.1(3) . . ?
C71 C70 C72 110.1(4) . . ?
C66 C70 C72 111.2(3) . . ?
C73 C70 C72 107.4(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C76 C74 C75 108.6(4) . . ?
C76 C74 C68 110.7(3) . . ?
C75 C74 C68 112.1(3) . . ?
C76 C74 C77 109.4(5) . . ?
C75 C74 C77 107.1(4) . . ?
C68 C74 C77 108.7(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O3 C78 C81 109.9(5) . . ?
O3 C78 C80 110.4(4) . . ?
C81 C78 C80 111.5(5) . . ?
O3 C78 C79 104.9(4) . . ?
C81 C78 C79 110.5(4) . . ?
C80 C78 C79 109.5(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C27 N1 P1 119.1(2) . . ?
C27 N1 In01 106.39(19) . . ?
P1 N1 In01 114.82(15) . . ?
C31 N2 P2 118.6(2) . . ?
C31 N2 In01 117.8(2) . . ?
P2 N2 In01 117.66(16) . . ?
C1 O1 In01 135.3(2) . . ?
C3A C2A C1A 105.3(5) . . ?
C3A C2A H2A1 110.7 . . ?
C1A C2A H2A1 110.7 . . ?
C3A C2A H2A2 110.7 . . ?
C1A C2A H2A2 110.7 . . ?
H2A1 C2A H2A2 108.8 . . ?
C65 O2 In01 126.01(19) . . ?
C78 O3 In01 136.2(3) . . ?
N1 P1 C6 109.23(15) . . ?
N1 P1 C21 111.48(15) . . ?
C6 P1 C21 107.07(15) . . ?
N1 P1 C15 116.45(15) . . ?
C6 P1 C15 107.78(16) . . ?
C21 P1 C15 104.36(16) . . ?
N2 P2 C64 113.53(16) . . ?
N2 P2 C32 109.80(15) . . ?
C64 P2 C32 107.32(16) . . ?
N2 P2 C38 113.33(16) . . ?
C64 P2 C38 104.32(16) . . ?
C32 P2 C38 108.19(17) . . ?
O3 In01 O1 114.96(16) . . ?
O3 In01 O2 111.49(13) . . ?
O1 In01 O2 84.68(9) . . ?
O3 In01 N2 107.09(16) . . ?
O1 In01 N2 137.07(11) . . ?
O2 In01 N2 87.97(12) . . ?
O3 In01 N1 91.44(12) . . ?
O1 In01 N1 87.44(10) . . ?
O2 In01 N1 156.99(12) . . ?
N2 In01 N1 83.17(10) . . ?


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2018637'
loop_
_audit_author_name
_audit_author_address
'Christopher Durr'
;University of Oxford
United States of America
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_date             2017-04-12T11:58:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C63 H102 In N2 O3 P2'
_chemical_formula_weight         1112.22

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   10.9894(2)
_cell_length_b                   28.7519(10)
_cell_length_c                   19.8100(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.214(2)
_cell_angle_gamma                90
_cell_volume                     6257.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10778
_cell_measurement_theta_min      4.262
_cell_measurement_theta_max      76.009

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             2388

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.66136
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.449
_shelx_estimated_absorpt_T_max   0.862

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0199113
_diffrn_orient_matrix_ub_12      0.0524893
_diffrn_orient_matrix_ub_13      0.0105248
_diffrn_orient_matrix_ub_21      -0.0176188
_diffrn_orient_matrix_ub_22      0.0065184
_diffrn_orient_matrix_ub_23      -0.0768177
_diffrn_orient_matrix_ub_31      -0.1376448
_diffrn_orient_matrix_ub_32      -0.0085058
_diffrn_orient_matrix_ub_33      0.0065848
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_number            52665
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.799
_diffrn_reflns_theta_max         76.489
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_coverage         0
_reflns_number_total             12991
_reflns_number_gt                9848
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+7.3930P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12991
_refine_ls_number_parameters     692
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.068
_refine_diff_density_min         -0.87
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5132(4) 0.37956(15) 0.54626(19) 0.0352(8) Uani 1 1 d . . . . .
C2 C 0.5912(4) 0.41123(14) 0.51161(19) 0.0346(8) Uani 1 1 d . . . . .
C3 C 0.5889(4) 0.41135(15) 0.4415(2) 0.0369(8) Uani 1 1 d . . . . .
H3 H 0.639731 0.433004 0.419326 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5171(4) 0.38181(15) 0.40138(19) 0.0375(9) Uani 1 1 d . . . . .
C5 C 0.4429(4) 0.35130(15) 0.4346(2) 0.0379(9) Uani 1 1 d . . . . .
H5 H 0.39393 0.330329 0.408769 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4370(4) 0.35009(15) 0.5054(2) 0.0362(8) Uani 1 1 d . . . . .
C7 C 0.6747(4) 0.44468(17) 0.5515(2) 0.0429(10) Uani 1 1 d . . . . .
C8 C 0.7655(4) 0.4161(2) 0.5948(2) 0.0533(12) Uani 1 1 d . . . . .
H8A H 0.818857 0.437244 0.620563 0.08 Uiso 1 1 calc R U . . .
H8B H 0.814692 0.396617 0.565343 0.08 Uiso 1 1 calc R U . . .
H8C H 0.72082 0.396331 0.626009 0.08 Uiso 1 1 calc R U . . .
C9 C 0.6002(5) 0.47594(18) 0.5976(3) 0.0533(12) Uani 1 1 d . . . . .
H9A H 0.549186 0.456625 0.626326 0.08 Uiso 1 1 calc R U . . .
H9B H 0.548441 0.496527 0.569996 0.08 Uiso 1 1 calc R U . . .
H9C H 0.655434 0.494684 0.626004 0.08 Uiso 1 1 calc R U . . .
C10 C 0.7488(6) 0.4762(2) 0.5050(3) 0.0640(15) Uani 1 1 d . . . . .
H10A H 0.693367 0.496097 0.478525 0.096 Uiso 1 1 calc R U . . .
H10B H 0.796301 0.456888 0.474393 0.096 Uiso 1 1 calc R U . . .
H10C H 0.804014 0.495609 0.532359 0.096 Uiso 1 1 calc R U . . .
C11 C 0.5158(4) 0.38278(17) 0.3235(2) 0.0437(10) Uani 1 1 d . . . . .
C12 C 0.5478(5) 0.3349(2) 0.2960(2) 0.0576(13) Uani 1 1 d . . . . .
H12A H 0.48657 0.312306 0.309915 0.086 Uiso 1 1 calc R U . . .
H12B H 0.628004 0.325533 0.313696 0.086 Uiso 1 1 calc R U . . .
H12C H 0.54938 0.336217 0.246558 0.086 Uiso 1 1 calc R U . . .
C13 C 0.3879(5) 0.39593(19) 0.2981(2) 0.0523(12) Uani 1 1 d . . . . .
H13A H 0.385804 0.396221 0.248604 0.078 Uiso 1 1 calc R U . . .
H13B H 0.366853 0.426878 0.314983 0.078 Uiso 1 1 calc R U . . .
H13C H 0.329095 0.373121 0.314366 0.078 Uiso 1 1 calc R U . . .
C14 C 0.6059(5) 0.4186(2) 0.2963(2) 0.0623(15) Uani 1 1 d . . . . .
H14A H 0.599771 0.419228 0.246885 0.093 Uiso 1 1 calc R U . . .
H14B H 0.688878 0.409905 0.310388 0.093 Uiso 1 1 calc R U . . .
H14C H 0.586639 0.449397 0.314227 0.093 Uiso 1 1 calc R U . . .
C15 C 0.2864(4) 0.26769(17) 0.4810(2) 0.0411(9) Uani 1 1 d . . . . .
C16 C 0.2027(4) 0.2692(2) 0.4262(2) 0.0513(11) Uani 1 1 d . . . . .
H16 H 0.158036 0.296854 0.416861 0.062 Uiso 1 1 calc R U . . .
C17 C 0.1859(5) 0.2302(2) 0.3858(3) 0.0581(14) Uani 1 1 d . . . . .
H17 H 0.130567 0.231371 0.348334 0.07 Uiso 1 1 calc R U . . .
C18 C 0.2477(5) 0.1903(2) 0.3994(3) 0.0661(16) Uani 1 1 d . . . . .
H18 H 0.234336 0.163612 0.371982 0.079 Uiso 1 1 calc R U . . .
C19 C 0.3295(5) 0.1883(2) 0.4528(3) 0.0644(14) Uani 1 1 d . . . . .
H19 H 0.372231 0.16025 0.462026 0.077 Uiso 1 1 calc R U . . .
C20 C 0.3502(4) 0.22705(18) 0.4931(2) 0.0489(11) Uani 1 1 d . . . . .
H20 H 0.408386 0.225623 0.529231 0.059 Uiso 1 1 calc R U . . .
C21 C 0.1814(4) 0.3549(2) 0.5408(2) 0.0508(11) Uani 1 1 d . . . . .
C22 C 0.0651(4) 0.3263(2) 0.5528(3) 0.0606(14) Uani 1 1 d . . . . .
H22A H 0.077689 0.306244 0.59229 0.091 Uiso 1 1 calc R U . . .
H22B H 0.046668 0.307154 0.513005 0.091 Uiso 1 1 calc R U . . .
H22C H -0.003012 0.34751 0.560755 0.091 Uiso 1 1 calc R U . . .
C23 C 0.1656(5) 0.3851(2) 0.4773(3) 0.0613(14) Uani 1 1 d . . . . .
H23A H 0.092703 0.404428 0.481306 0.092 Uiso 1 1 calc R U . . .
H23B H 0.156853 0.365002 0.437499 0.092 Uiso 1 1 calc R U . . .
H23C H 0.237122 0.40507 0.472533 0.092 Uiso 1 1 calc R U . . .
C24 C 0.2041(5) 0.3876(2) 0.6013(3) 0.0647(15) Uani 1 1 d . . . . .
H24A H 0.135219 0.409017 0.605202 0.097 Uiso 1 1 calc R U . . .
H24B H 0.278825 0.405397 0.594444 0.097 Uiso 1 1 calc R U . . .
H24C H 0.212541 0.36918 0.642771 0.097 Uiso 1 1 calc R U . . .
C25 C 0.2912(4) 0.25615(18) 0.6430(2) 0.0490(11) Uani 1 1 d . . . . .
H25A H 0.349648 0.231132 0.654988 0.059 Uiso 1 1 calc R U . . .
H25B H 0.229431 0.243087 0.611241 0.059 Uiso 1 1 calc R U . . .
C26 C 0.2299(4) 0.2726(2) 0.7056(2) 0.0525(12) Uani 1 1 d . . . . .
H26A H 0.154664 0.289799 0.693194 0.063 Uiso 1 1 calc R U . . .
H26B H 0.207141 0.245542 0.733631 0.063 Uiso 1 1 calc R U . . .
C27 C 0.1520(5) 0.3356(3) 0.8444(3) 0.078(2) Uani 1 1 d . . . . .
C28 C 0.1447(8) 0.3784(4) 0.8003(4) 0.123(4) Uani 1 1 d . . . . .
H28A H 0.147013 0.369197 0.752719 0.184 Uiso 1 1 calc R U . . .
H28B H 0.213842 0.398865 0.810934 0.184 Uiso 1 1 calc R U . . .
H28C H 0.068545 0.394971 0.808654 0.184 Uiso 1 1 calc R U . . .
C29 C 0.0455(6) 0.3018(4) 0.8292(4) 0.119(4) Uani 1 1 d . . . . .
H29A H -0.031691 0.318881 0.830557 0.179 Uiso 1 1 calc R U . . .
H29B H 0.045567 0.277041 0.863127 0.179 Uiso 1 1 calc R U . . .
H29C H 0.054919 0.288217 0.784268 0.179 Uiso 1 1 calc R U . . .
C30 C 0.1462(6) 0.3528(3) 0.9183(3) 0.092(2) Uani 1 1 d . . . . .
H30A H 0.211725 0.375226 0.927077 0.137 Uiso 1 1 calc R U . . .
H30B H 0.155732 0.326262 0.949035 0.137 Uiso 1 1 calc R U . . .
H30C H 0.067395 0.367728 0.925553 0.137 Uiso 1 1 calc R U . . .
C31 C 0.3135(5) 0.2501(2) 0.8629(2) 0.0562(13) Uani 1 1 d . . . . .
C32 C 0.2472(6) 0.2344(3) 0.9185(3) 0.0716(18) Uani 1 1 d . . . . .
H32 H 0.189823 0.254145 0.939468 0.086 Uiso 1 1 calc R U . . .
C33 C 0.2675(6) 0.1893(2) 0.9420(3) 0.0723(19) Uani 1 1 d . . . . .
H33 H 0.225118 0.178769 0.980388 0.087 Uiso 1 1 calc R U . . .
C34 C 0.3460(7) 0.1603(3) 0.9117(3) 0.077(2) Uani 1 1 d . . . . .
H34 H 0.355951 0.129277 0.927521 0.093 Uiso 1 1 calc R U . . .
C35 C 0.4118(6) 0.1759(3) 0.8572(3) 0.0739(18) Uani 1 1 d . . . . .
H35 H 0.469037 0.155875 0.836783 0.089 Uiso 1 1 calc R U . . .
C36 C 0.3948(5) 0.2207(2) 0.8323(3) 0.0619(15) Uani 1 1 d . . . . .
H36 H 0.439079 0.231027 0.794465 0.074 Uiso 1 1 calc R U . . .
C37 C 0.4820(4) 0.37879(17) 0.8245(2) 0.0435(10) Uani 1 1 d . . . . .
C38 C 0.4171(4) 0.34387(18) 0.8596(2) 0.0445(10) Uani 1 1 d . . . . .
C39 C 0.4326(5) 0.33875(19) 0.9306(2) 0.0504(12) Uani 1 1 d . . . . .
H39 H 0.393092 0.31378 0.952671 0.061 Uiso 1 1 calc R U . . .
C40 C 0.5029(4) 0.36883(18) 0.9681(2) 0.0465(10) Uani 1 1 d . . . . .
C41 C 0.5616(5) 0.40409(18) 0.9335(2) 0.0509(11) Uani 1 1 d . . . . .
H41 H 0.608558 0.425754 0.959182 0.061 Uiso 1 1 calc R U . . .
C42 C 0.5563(5) 0.40983(17) 0.8636(2) 0.0483(11) Uani 1 1 d . . . . .
C43 C 0.6261(6) 0.4484(2) 0.8287(3) 0.0622(14) Uani 1 1 d . . . . .
C44 C 0.7165(6) 0.4282(2) 0.7792(3) 0.0719(17) Uani 1 1 d . . . . .
H44A H 0.774193 0.407972 0.803572 0.108 Uiso 1 1 calc R U . . .
H44B H 0.760793 0.453566 0.757679 0.108 Uiso 1 1 calc R U . . .
H44C H 0.672485 0.410082 0.74463 0.108 Uiso 1 1 calc R U . . .
C45 C 0.5372(8) 0.4812(2) 0.7917(3) 0.082(2) Uani 1 1 d . . . . .
H45A H 0.4891 0.463626 0.758244 0.123 Uiso 1 1 calc R U . . .
H45B H 0.583057 0.505651 0.768856 0.123 Uiso 1 1 calc R U . . .
H45C H 0.482739 0.495456 0.824347 0.123 Uiso 1 1 calc R U . . .
C46 C 0.7009(9) 0.4777(3) 0.8796(3) 0.099(3) Uani 1 1 d . . . . .
H46A H 0.646277 0.491986 0.912021 0.148 Uiso 1 1 calc R U . . .
H46B H 0.744753 0.502026 0.855465 0.148 Uiso 1 1 calc R U . . .
H46C H 0.759489 0.457611 0.903635 0.148 Uiso 1 1 calc R U . . .
C51 C 0.6926(4) 0.2653(2) 0.6838(3) 0.0552(13) Uani 1 1 d . . . . .
C52 C 0.8091(7) 0.2922(5) 0.6978(6) 0.146(5) Uani 1 1 d . . . . .
H52A H 0.803201 0.322921 0.676555 0.219 Uiso 1 1 calc R U . . .
H52B H 0.878062 0.275192 0.679328 0.219 Uiso 1 1 calc R U . . .
H52C H 0.821222 0.295909 0.74669 0.219 Uiso 1 1 calc R U . . .
C53 C 0.7097(12) 0.2170(3) 0.7113(5) 0.148(5) Uani 1 1 d . . . . .
H53A H 0.743209 0.218745 0.75748 0.221 Uiso 1 1 calc R U . . .
H53B H 0.765941 0.199796 0.682842 0.221 Uiso 1 1 calc R U . . .
H53C H 0.630978 0.200973 0.711592 0.221 Uiso 1 1 calc R U . . .
C54 C 0.6674(7) 0.2642(4) 0.6093(3) 0.120(4) Uani 1 1 d . . . . .
H54A H 0.600288 0.24264 0.599423 0.18 Uiso 1 1 calc R U . . .
H54B H 0.74042 0.253785 0.5861 0.18 Uiso 1 1 calc R U . . .
H54C H 0.645044 0.295428 0.593631 0.18 Uiso 1 1 calc R U . . .
N1 N 0.3560(3) 0.29444(14) 0.60996(17) 0.0398(8) Uani 1 1 d . . . . .
N2 N 0.3135(3) 0.30322(17) 0.74443(18) 0.0514(10) Uani 1 1 d . . . . .
O1 O 0.5109(3) 0.37959(11) 0.61299(14) 0.0420(7) Uani 1 1 d . . . . .
O2 O 0.4735(3) 0.38395(12) 0.75802(14) 0.0480(7) Uani 1 1 d . . . . .
O3 O 0.5991(3) 0.28654(15) 0.71882(17) 0.0593(10) Uani 1 1 d . . . . .
P1 P 0.31633(9) 0.31592(4) 0.53845(5) 0.0378(2) Uani 1 1 d . . . . .
P2 P 0.29931(11) 0.30799(6) 0.82372(6) 0.0517(3) Uani 1 1 d . . . . .
In1 In 0.46567(2) 0.33031(2) 0.68658(2) 0.03620(9) Uani 1 1 d . . . . .
C1A C 0.4974(19) 0.1199(6) 0.6151(10) 0.290(11) Uani 1 1 d D . . . .
H1A1 H 0.556569 0.133339 0.584326 0.435 Uiso 1 1 calc R U . . .
H1A2 H 0.443187 0.098722 0.589886 0.435 Uiso 1 1 calc R U . . .
H1A3 H 0.449315 0.144809 0.635128 0.435 Uiso 1 1 calc R U . . .
C2A C 0.5644(15) 0.0930(9) 0.6708(11) 0.304(10) Uani 1 1 d D U . . .
H2A1 H 0.619892 0.114151 0.69609 0.365 Uiso 1 1 calc R U . . .
H2A2 H 0.613749 0.067947 0.650732 0.365 Uiso 1 1 calc R U . . .
C5A C 0.4643(18) 0.0290(8) 0.8281(11) 0.257(10) Uani 1 1 d D . . . .
H5A1 H 0.51012 0.016025 0.867347 0.309 Uiso 1 1 calc R U . . .
H5A2 H 0.409255 0.053396 0.845102 0.309 Uiso 1 1 calc R U . . .
C3A C 0.4718(18) 0.0720(9) 0.7186(10) 0.308(10) Uani 1 1 d D U . . .
H3A1 H 0.423891 0.04713 0.696022 0.37 Uiso 1 1 calc R U . . .
H3A2 H 0.415403 0.096124 0.735211 0.37 Uiso 1 1 calc R U . . .
C4A C 0.5547(15) 0.0513(8) 0.7795(13) 0.271(10) Uani 1 1 d D . . . .
H4A1 H 0.612367 0.027836 0.76249 0.325 Uiso 1 1 calc R U . . .
H4A2 H 0.601545 0.076418 0.802347 0.325 Uiso 1 1 calc R U . . .
C6A C 0.396(2) -0.0052(7) 0.7994(14) 0.338(16) Uani 1 1 d D . . . .
H6A1 H 0.340958 -0.017968 0.832833 0.507 Uiso 1 1 calc R U . . .
H6A2 H 0.34906 0.007451 0.7612 0.507 Uiso 1 1 calc R U . . .
H6A3 H 0.450011 -0.029952 0.783465 0.507 Uiso 1 1 calc R U . . .
C1B C 0.7575(16) 0.5152(7) 0.0816(12) 0.305(10) Uani 1 1 d D U . . .
H1B1 H 0.728592 0.542401 0.106446 0.457 Uiso 1 1 calc R U . . .
H1B2 H 0.703224 0.509421 0.042611 0.457 Uiso 1 1 calc R U . . .
H1B3 H 0.757947 0.487973 0.111342 0.457 Uiso 1 1 calc R U . . .
C2B C 0.8825(19) 0.5241(8) 0.0581(14) 0.348(9) Uani 1 1 d D U . . .
H2B1 H 0.879747 0.552505 0.029883 0.417 Uiso 1 1 calc R U . . .
H2B2 H 0.934186 0.531168 0.098257 0.417 Uiso 1 1 calc R U . . .
C3B C 0.9426(16) 0.4886(8) 0.0204(13) 0.349(10) Uani 1 1 d D U . . .
H3B1 H 0.884342 0.474291 -0.012235 0.419 Uiso 1 1 calc R U . . .
H3B2 H 0.972899 0.464049 0.051418 0.419 Uiso 1 1 calc R U . . .
C47 C 0.5102(5) 0.36483(18) 1.0461(2) 0.0563(12) Uani 1 1 d D . . . .
C48A C 0.463(2) 0.3200(6) 1.0737(9) 0.074(6) Uani 0.41(2) 1 d D . P A 1
H48A H 0.471067 0.320193 1.123046 0.111 Uiso 0.41(2) 1 calc R U P A 1
H48B H 0.509689 0.294008 1.055508 0.111 Uiso 0.41(2) 1 calc R U P A 1
H48C H 0.376919 0.316443 1.06054 0.111 Uiso 0.41(2) 1 calc R U P A 1
C49A C 0.4470(18) 0.4069(6) 1.0752(7) 0.068(5) Uani 0.41(2) 1 d D . P A 1
H49A H 0.363269 0.408495 1.05725 0.103 Uiso 0.41(2) 1 calc R U P A 1
H49B H 0.490879 0.435201 1.062574 0.103 Uiso 0.41(2) 1 calc R U P A 1
H49C H 0.44586 0.404366 1.124493 0.103 Uiso 0.41(2) 1 calc R U P A 1
C50A C 0.6469(10) 0.3688(7) 1.0709(7) 0.061(4) Uani 0.41(2) 1 d D . P A 1
H50A H 0.65179 0.365312 1.120046 0.091 Uiso 0.41(2) 1 calc R U P A 1
H50B H 0.679072 0.399353 1.05827 0.091 Uiso 0.41(2) 1 calc R U P A 1
H50C H 0.694973 0.344359 1.049647 0.091 Uiso 0.41(2) 1 calc R U P A 1
C48B C 0.5227(13) 0.3137(3) 1.0640(6) 0.061(3) Uani 0.59(2) 1 d D . P A 2
H48D H 0.592545 0.300511 1.040793 0.091 Uiso 0.59(2) 1 calc R U P A 2
H48E H 0.448453 0.297165 1.049868 0.091 Uiso 0.59(2) 1 calc R U P A 2
H48F H 0.535032 0.310451 1.112922 0.091 Uiso 0.59(2) 1 calc R U P A 2
C49B C 0.3853(13) 0.3805(6) 1.0739(5) 0.078(5) Uani 0.59(2) 1 d D . P A 2
H49D H 0.388832 0.380127 1.123384 0.117 Uiso 0.59(2) 1 calc R U P A 2
H49E H 0.321473 0.359255 1.057686 0.117 Uiso 0.59(2) 1 calc R U P A 2
H49F H 0.366966 0.412131 1.058154 0.117 Uiso 0.59(2) 1 calc R U P A 2
C50B C 0.6083(17) 0.3937(7) 1.0779(7) 0.102(7) Uani 0.59(2) 1 d D . P A 2
H50D H 0.611032 0.388234 1.126709 0.153 Uiso 0.59(2) 1 calc R U P A 2
H50E H 0.591629 0.426683 1.069069 0.153 Uiso 0.59(2) 1 calc R U P A 2
H50F H 0.686783 0.385288 1.058731 0.153 Uiso 0.59(2) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O1 1.323(5) . ?
C1 C6 1.430(6) . ?
C1 C2 1.435(6) . ?
C2 C3 1.388(5) . ?
C2 C7 1.537(6) . ?
C3 C4 1.396(6) . ?
C3 H3 0.95 . ?
C4 C5 1.374(6) . ?
C4 C11 1.542(5) . ?
C5 C6 1.407(5) . ?
C5 H5 0.95 . ?
C6 P1 1.786(4) . ?
C7 C9 1.530(7) . ?
C7 C10 1.538(7) . ?
C7 C8 1.539(6) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.524(7) . ?
C11 C13 1.531(6) . ?
C11 C14 1.534(7) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C20 1.381(7) . ?
C15 C16 1.408(6) . ?
C15 P1 1.820(4) . ?
C16 C17 1.389(7) . ?
C16 H16 0.95 . ?
C17 C18 1.357(9) . ?
C17 H17 0.95 . ?
C18 C19 1.374(9) . ?
C18 H18 0.95 . ?
C19 C20 1.387(7) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C23 1.536(7) . ?
C21 C24 1.540(7) . ?
C21 C22 1.541(7) . ?
C21 P1 1.859(5) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 N1 1.473(6) . ?
C25 C26 1.500(7) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 N2 1.477(6) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.511(12) . ?
C27 C29 1.545(11) . ?
C27 C30 1.548(9) . ?
C27 P2 1.856(6) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C36 1.379(9) . ?
C31 C32 1.408(7) . ?
C31 P2 1.841(6) . ?
C32 C33 1.395(10) . ?
C32 H32 0.95 . ?
C33 C34 1.351(10) . ?
C33 H33 0.95 . ?
C34 C35 1.386(9) . ?
C34 H34 0.95 . ?
C35 C36 1.390(9) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 O2 1.327(5) . ?
C37 C38 1.421(7) . ?
C37 C42 1.427(7) . ?
C38 C39 1.422(6) . ?
C38 P2 1.790(5) . ?
C39 C40 1.368(7) . ?
C39 H39 0.95 . ?
C40 C41 1.391(7) . ?
C40 C47 1.550(6) . ?
C41 C42 1.394(6) . ?
C41 H41 0.95 . ?
C42 C43 1.522(7) . ?
C43 C44 1.524(9) . ?
C43 C45 1.534(9) . ?
C43 C46 1.539(8) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C51 O3 1.393(6) . ?
C51 C54 1.496(8) . ?
C51 C53 1.502(10) . ?
C51 C52 1.517(10) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
N1 P1 1.597(3) . ?
N1 In1 2.178(3) . ?
N2 P2 1.588(4) . ?
N2 In1 2.190(4) . ?
O1 In1 2.100(3) . ?
O2 In1 2.094(3) . ?
O3 In1 2.025(3) . ?
C1A C2A 1.524(14) . ?
C1A H1A1 0.98 . ?
C1A H1A2 0.98 . ?
C1A H1A3 0.98 . ?
C2A C3A 1.530(15) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
C5A C6A 1.35(3) . ?
C5A C4A 1.54(3) . ?
C5A H5A1 0.99 . ?
C5A H5A2 0.99 . ?
C3A C4A 1.61(2) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
C6A H6A1 0.98 . ?
C6A H6A2 0.98 . ?
C6A H6A3 0.98 . ?
C1B C2B 1.482(15) . ?
C1B H1B1 0.98 . ?
C1B H1B2 0.98 . ?
C1B H1B3 0.98 . ?
C2B C3B 1.433(16) . ?
C2B H2B1 0.99 . ?
C2B H2B2 0.99 . ?
C3B C3B 1.65(3) 3_765 ?
C3B H3B1 0.99 . ?
C3B H3B2 0.99 . ?
C47 C50B 1.489(10) . ?
C47 C48A 1.497(11) . ?
C47 C49A 1.516(10) . ?
C47 C48B 1.517(10) . ?
C47 C49B 1.557(10) . ?
C47 C50A 1.574(11) . ?
C48A H48A 0.98 . ?
C48A H48B 0.98 . ?
C48A H48C 0.98 . ?
C49A H49A 0.98 . ?
C49A H49B 0.98 . ?
C49A H49C 0.98 . ?
C50A H50A 0.98 . ?
C50A H50B 0.98 . ?
C50A H50C 0.98 . ?
C48B H48D 0.98 . ?
C48B H48E 0.98 . ?
C48B H48F 0.98 . ?
C49B H49D 0.98 . ?
C49B H49E 0.98 . ?
C49B H49F 0.98 . ?
C50B H50D 0.98 . ?
C50B H50E 0.98 . ?
C50B H50F 0.98 . ?

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
O1 C1 C6 122.9(4) . . ?
O1 C1 C2 120.1(4) . . ?
C6 C1 C2 117.0(3) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 C7 120.7(4) . . ?
C1 C2 C7 120.5(3) . . ?
C2 C3 C4 124.4(4) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 116.8(4) . . ?
C5 C4 C11 119.8(4) . . ?
C3 C4 C11 123.5(4) . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 P1 115.4(3) . . ?
C1 C6 P1 123.3(3) . . ?
C9 C7 C2 110.7(4) . . ?
C9 C7 C10 108.0(4) . . ?
C2 C7 C10 112.2(4) . . ?
C9 C7 C8 109.3(4) . . ?
C2 C7 C8 109.0(4) . . ?
C10 C7 C8 107.6(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 108.8(4) . . ?
C12 C11 C14 108.9(4) . . ?
C13 C11 C14 108.3(4) . . ?
C12 C11 C4 110.2(4) . . ?
C13 C11 C4 108.8(4) . . ?
C14 C11 C4 111.8(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.8(4) . . ?
C20 C15 P1 116.8(3) . . ?
C16 C15 P1 124.4(4) . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.1(5) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C23 C21 C24 107.8(5) . . ?
C23 C21 C22 110.3(4) . . ?
C24 C21 C22 109.0(5) . . ?
C23 C21 P1 113.4(4) . . ?
C24 C21 P1 105.8(3) . . ?
C22 C21 P1 110.4(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 111.2(4) . . ?
N1 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
N1 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108 . . ?
N2 C26 C25 109.4(4) . . ?
N2 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N2 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C29 111.6(7) . . ?
C28 C27 C30 106.5(7) . . ?
C29 C27 C30 109.8(6) . . ?
C28 C27 P2 104.9(4) . . ?
C29 C27 P2 110.5(6) . . ?
C30 C27 P2 113.5(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 119.9(6) . . ?
C36 C31 P2 114.8(4) . . ?
C32 C31 P2 125.3(5) . . ?
C33 C32 C31 118.5(7) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C34 C33 C32 121.7(6) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.6(7) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.6(7) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.7(6) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
O2 C37 C38 122.6(4) . . ?
O2 C37 C42 119.7(4) . . ?
C38 C37 C42 117.6(4) . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 P2 125.4(3) . . ?
C39 C38 P2 113.8(4) . . ?
C40 C39 C38 121.8(5) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 117.1(4) . . ?
C39 C40 C47 120.8(4) . . ?
C41 C40 C47 122.1(4) . . ?
C40 C41 C42 124.5(5) . . ?
C40 C41 H41 117.8 . . ?
C42 C41 H41 117.8 . . ?
C41 C42 C37 118.4(5) . . ?
C41 C42 C43 121.8(5) . . ?
C37 C42 C43 119.8(4) . . ?
C42 C43 C44 110.9(5) . . ?
C42 C43 C45 110.1(5) . . ?
C44 C43 C45 110.1(5) . . ?
C42 C43 C46 111.6(4) . . ?
C44 C43 C46 106.4(6) . . ?
C45 C43 C46 107.6(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C51 C54 112.2(4) . . ?
O3 C51 C53 108.2(6) . . ?
C54 C51 C53 111.0(7) . . ?
O3 C51 C52 108.3(6) . . ?
C54 C51 C52 109.2(7) . . ?
C53 C51 C52 107.9(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C25 N1 P1 123.9(3) . . ?
C25 N1 In1 108.0(3) . . ?
P1 N1 In1 124.9(2) . . ?
C26 N2 P2 119.5(3) . . ?
C26 N2 In1 114.4(3) . . ?
P2 N2 In1 125.4(2) . . ?
C1 O1 In1 134.7(3) . . ?
C37 O2 In1 126.1(3) . . ?
C51 O3 In1 130.7(3) . . ?
N1 P1 C6 110.31(18) . . ?
N1 P1 C15 107.6(2) . . ?
C6 P1 C15 108.4(2) . . ?
N1 P1 C21 114.4(2) . . ?
C6 P1 C21 106.1(2) . . ?
C15 P1 C21 109.9(2) . . ?
N2 P2 C38 110.9(2) . . ?
N2 P2 C31 109.2(3) . . ?
C38 P2 C31 107.4(2) . . ?
N2 P2 C27 111.1(3) . . ?
C38 P2 C27 107.0(3) . . ?
C31 P2 C27 111.1(3) . . ?
O3 In1 O2 103.03(14) . . ?
O3 In1 O1 117.25(14) . . ?
O2 In1 O1 88.00(12) . . ?
O3 In1 N1 108.17(16) . . ?
O2 In1 N1 146.52(14) . . ?
O1 In1 N1 88.35(12) . . ?
O3 In1 N2 99.77(16) . . ?
O2 In1 N2 85.94(15) . . ?
O1 In1 N2 142.90(15) . . ?
N1 In1 N2 77.23(14) . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C1A C2A C3A 109.3(13) . . ?
C1A C2A H2A1 109.8 . . ?
C3A C2A H2A1 109.8 . . ?
C1A C2A H2A2 109.8 . . ?
C3A C2A H2A2 109.8 . . ?
H2A1 C2A H2A2 108.3 . . ?
C6A C5A C4A 113.5(19) . . ?
C6A C5A H5A1 108.9 . . ?
C4A C5A H5A1 108.9 . . ?
C6A C5A H5A2 108.9 . . ?
C4A C5A H5A2 108.9 . . ?
H5A1 C5A H5A2 107.7 . . ?
C2A C3A C4A 103.7(16) . . ?
C2A C3A H3A1 111 . . ?
C4A C3A H3A1 111 . . ?
C2A C3A H3A2 111 . . ?
C4A C3A H3A2 111 . . ?
H3A1 C3A H3A2 109 . . ?
C5A C4A C3A 105.1(12) . . ?
C5A C4A H4A1 110.7 . . ?
C3A C4A H4A1 110.7 . . ?
C5A C4A H4A2 110.7 . . ?
C3A C4A H4A2 110.7 . . ?
H4A1 C4A H4A2 108.8 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C3B C2B C1B 118.9(17) . . ?
C3B C2B H2B1 107.6 . . ?
C1B C2B H2B1 107.6 . . ?
C3B C2B H2B2 107.6 . . ?
C1B C2B H2B2 107.6 . . ?
H2B1 C2B H2B2 107 . . ?
C2B C3B C3B 110(2) . 3_765 ?
C2B C3B H3B1 109.7 . . ?
C3B C3B H3B1 109.7 3_765 . ?
C2B C3B H3B2 109.7 . . ?
C3B C3B H3B2 109.7 3_765 . ?
H3B1 C3B H3B2 108.2 . . ?
C48A C47 C49A 112.6(8) . . ?
C50B C47 C48B 112.4(8) . . ?
C50B C47 C40 113.7(7) . . ?
C48A C47 C40 114.6(8) . . ?
C49A C47 C40 107.7(6) . . ?
C48B C47 C40 107.9(6) . . ?
C50B C47 C49B 108.9(7) . . ?
C48B C47 C49B 105.9(6) . . ?
C40 C47 C49B 107.6(5) . . ?
C48A C47 C50A 106.6(8) . . ?
C49A C47 C50A 105.4(7) . . ?
C40 C47 C50A 109.5(6) . . ?
C47 C48A H48A 109.5 . . ?
C47 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47 C49A H49A 109.5 . . ?
C47 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47 C50A H50A 109.5 . . ?
C47 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C47 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C47 C48B H48D 109.5 . . ?
C47 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C49B H49D 109.5 . . ?
C47 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47 C50B H50D 109.5 . . ?
C47 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C47 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_refine_special_details          Disorder
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2018639'
loop_
_audit_author_name
_audit_author_address
'Christopher Durr'
;University of Oxford
United States of America
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_date             2017-08-21T17:10:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C52 H77 In N2 O3 P2'
_chemical_formula_weight         954.91

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2993(6)
_cell_length_b                   14.3196(6)
_cell_length_c                   17.8201(6)
_cell_angle_alpha                105.160(4)
_cell_angle_beta                 107.065(4)
_cell_angle_gamma                96.826(4)
_cell_volume                     3290.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7003
_cell_measurement_theta_min      3.279
_cell_measurement_theta_max      75.275

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_F_000             1012

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.62754
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.842

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0208014
_diffrn_orient_matrix_ub_12      0.1050889
_diffrn_orient_matrix_ub_13      0.0122575
_diffrn_orient_matrix_ub_21      0.0972188
_diffrn_orient_matrix_ub_22      0.0342593
_diffrn_orient_matrix_ub_23      -0.0151431
_diffrn_orient_matrix_ub_31      -0.0584322
_diffrn_orient_matrix_ub_32      -0.0281277
_diffrn_orient_matrix_ub_33      -0.0931769
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.1415
_diffrn_reflns_number            36127
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         77.761
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.967
_reflns_Friedel_coverage         0
_reflns_number_total             13579
_reflns_number_gt                9941
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13579
_refine_ls_number_parameters     618
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1842
_refine_ls_wR_factor_gt          0.1656
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.095

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6309(3) 0.6249(3) 0.7717(3) 0.0452(9) Uani 1 1 d . . . . .
C2 C 0.6377(3) 0.5397(3) 0.7144(3) 0.0435(9) Uani 1 1 d . . . . .
C3 C 0.7060(4) 0.5434(3) 0.6717(3) 0.0469(10) Uani 1 1 d . . . . .
H3 H 0.708883 0.484305 0.633685 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7691(4) 0.6313(4) 0.6839(3) 0.0547(11) Uani 1 1 d . . . . .
C5 C 0.7639(4) 0.7146(4) 0.7420(3) 0.0502(10) Uani 1 1 d . . . . .
H5 H 0.808291 0.775035 0.752344 0.06 Uiso 1 1 calc R U . . .
C6 C 0.6974(3) 0.7161(3) 0.7869(3) 0.0444(9) Uani 1 1 d . . . . .
C7 C 0.6922(4) 0.8128(3) 0.8457(3) 0.0473(9) Uani 1 1 d . . . . .
C8 C 0.5923(4) 0.8403(4) 0.8064(3) 0.0524(11) Uani 1 1 d . . . . .
H8A H 0.591021 0.851909 0.75436 0.079 Uiso 1 1 calc R U . . .
H8B H 0.585775 0.900482 0.844358 0.079 Uiso 1 1 calc R U . . .
H8C H 0.536657 0.785939 0.79561 0.079 Uiso 1 1 calc R U . . .
C9 C 0.7001(4) 0.8032(4) 0.9314(3) 0.0551(11) Uani 1 1 d . . . . .
H9A H 0.64465 0.751423 0.925645 0.083 Uiso 1 1 calc R U . . .
H9B H 0.696755 0.866366 0.967583 0.083 Uiso 1 1 calc R U . . .
H9C H 0.763849 0.785555 0.955449 0.083 Uiso 1 1 calc R U . . .
C10 C 0.7758(4) 0.8994(4) 0.8590(3) 0.0548(11) Uani 1 1 d . . . . .
H10A H 0.840864 0.881715 0.877906 0.082 Uiso 1 1 calc R U . . .
H10B H 0.772726 0.957944 0.900844 0.082 Uiso 1 1 calc R U . . .
H10C H 0.767164 0.913952 0.806957 0.082 Uiso 1 1 calc R U . . .
C11 C 0.8394(4) 0.6355(4) 0.6337(3) 0.0645(14) Uani 1 1 d D . . . .
C15 C 0.5544(3) 0.3505(3) 0.5880(3) 0.0450(9) Uani 1 1 d . . . . .
C16 C 0.4927(4) 0.3785(4) 0.5256(4) 0.0608(12) Uani 1 1 d . . . . .
H16 H 0.452469 0.424356 0.538496 0.073 Uiso 1 1 calc R U . . .
C17 C 0.4890(5) 0.3412(5) 0.4458(3) 0.0685(15) Uani 1 1 d . . . . .
H17 H 0.445712 0.360701 0.403642 0.082 Uiso 1 1 calc R U . . .
C18 C 0.5472(5) 0.2756(5) 0.4258(3) 0.0666(14) Uani 1 1 d . . . . .
H18 H 0.546352 0.25199 0.370577 0.08 Uiso 1 1 calc R U . . .
C19 C 0.6065(5) 0.2445(5) 0.4862(3) 0.0657(14) Uani 1 1 d . . . . .
H19 H 0.645627 0.198004 0.471998 0.079 Uiso 1 1 calc R U . . .
C20 C 0.6105(4) 0.2796(4) 0.5673(3) 0.0534(11) Uani 1 1 d . . . . .
H20 H 0.65038 0.256271 0.608413 0.064 Uiso 1 1 calc R U . . .
C23 C 0.0998(4) 0.3746(4) 0.7336(3) 0.0582(12) Uani 1 1 d . . . . .
C24 C 0.0774(6) 0.3947(8) 0.6590(5) 0.094(2) Uani 1 1 d . . . . .
H24 H 0.125929 0.436695 0.649029 0.112 Uiso 1 1 calc R U . . .
C25 C -0.0166(8) 0.3531(10) 0.5987(6) 0.119(4) Uani 1 1 d . . . . .
H25 H -0.032348 0.366807 0.547614 0.143 Uiso 1 1 calc R U . . .
C26 C -0.0861(7) 0.2925(9) 0.6131(7) 0.121(4) Uani 1 1 d . . . . .
H26 H -0.150098 0.264394 0.571939 0.145 Uiso 1 1 calc R U . . .
C27 C -0.0643(6) 0.2725(6) 0.6853(7) 0.103(3) Uani 1 1 d . . . . .
H27 H -0.113228 0.229744 0.694057 0.123 Uiso 1 1 calc R U . . .
C28 C 0.0281(5) 0.3130(5) 0.7471(5) 0.0784(18) Uani 1 1 d . . . . .
H28 H 0.042088 0.298873 0.798 0.094 Uiso 1 1 calc R U . . .
C29 C 0.2632(4) 0.3747(4) 0.8880(4) 0.0614(13) Uani 1 1 d . . . . .
C30 C 0.2523(5) 0.2633(5) 0.8510(5) 0.0825(19) Uani 1 1 d . . . . .
H30A H 0.270964 0.233729 0.895585 0.124 Uiso 1 1 calc R U . . .
H30B H 0.296265 0.251395 0.818001 0.124 Uiso 1 1 calc R U . . .
H30C H 0.182695 0.233439 0.815692 0.124 Uiso 1 1 calc R U . . .
C31 C 0.2045(5) 0.3958(6) 0.9477(4) 0.0737(16) Uani 1 1 d . . . . .
H31A H 0.132908 0.36897 0.91718 0.111 Uiso 1 1 calc R U . . .
H31B H 0.215706 0.467427 0.973364 0.111 Uiso 1 1 calc R U . . .
H31C H 0.227117 0.364415 0.990576 0.111 Uiso 1 1 calc R U . . .
C32 C 0.3741(5) 0.4224(5) 0.9382(4) 0.0683(14) Uani 1 1 d . . . . .
H32A H 0.381886 0.494325 0.959772 0.102 Uiso 1 1 calc R U . . .
H32B H 0.414573 0.407497 0.902477 0.102 Uiso 1 1 calc R U . . .
H32C H 0.396499 0.395903 0.984355 0.102 Uiso 1 1 calc R U . . .
C33 C 0.2258(3) 0.5601(3) 0.8582(3) 0.0473(10) Uani 1 1 d . . . . .
C34 C 0.1374(4) 0.5746(4) 0.8742(3) 0.0489(10) Uani 1 1 d . . . . .
H34 H 0.079296 0.522842 0.847918 0.059 Uiso 1 1 calc R U . . .
C35 C 0.1327(4) 0.6607(4) 0.9265(3) 0.0480(10) Uani 1 1 d . . . . .
C36 C 0.2209(4) 0.7348(3) 0.9636(3) 0.0480(10) Uani 1 1 d . . . . .
H36 H 0.219255 0.794752 1.001431 0.058 Uiso 1 1 calc R U . . .
C37 C 0.3100(4) 0.7264(3) 0.9490(3) 0.0477(10) Uani 1 1 d . . . . .
C38 C 0.3145(4) 0.6363(4) 0.8931(3) 0.0470(10) Uani 1 1 d . . . . .
C39 C 0.0401(4) 0.6797(4) 0.9505(3) 0.0551(11) Uani 1 1 d . . . . .
C40 C -0.0505(4) 0.5946(5) 0.9009(4) 0.0643(14) Uani 1 1 d . . . . .
H40A H -0.108513 0.610621 0.916201 0.096 Uiso 1 1 calc R U . . .
H40B H -0.035897 0.533913 0.913021 0.096 Uiso 1 1 calc R U . . .
H40C H -0.065143 0.58476 0.841777 0.096 Uiso 1 1 calc R U . . .
C41 C 0.0648(4) 0.6908(6) 1.0428(4) 0.0710(17) Uani 1 1 d . . . . .
H41A H 0.124397 0.743594 1.075238 0.107 Uiso 1 1 calc R U . . .
H41B H 0.077721 0.628325 1.052155 0.107 Uiso 1 1 calc R U . . .
H41C H 0.00814 0.707489 1.059932 0.107 Uiso 1 1 calc R U . . .
C42 C 0.0124(5) 0.7744(6) 0.9362(4) 0.0726(16) Uani 1 1 d . . . . .
H42A H -0.000736 0.76946 0.878012 0.109 Uiso 1 1 calc R U . . .
H42B H 0.067703 0.830755 0.971093 0.109 Uiso 1 1 calc R U . . .
H42C H -0.047808 0.784144 0.950369 0.109 Uiso 1 1 calc R U . . .
C43 C 0.4013(4) 0.8121(3) 0.9906(3) 0.0508(10) Uani 1 1 d . . . . .
C44 C 0.3830(5) 0.8994(4) 1.0515(4) 0.0647(14) Uani 1 1 d . . . . .
H44A H 0.36122 0.876316 1.09203 0.097 Uiso 1 1 calc R U . . .
H44B H 0.330999 0.927943 1.021395 0.097 Uiso 1 1 calc R U . . .
H44C H 0.445128 0.949931 1.080139 0.097 Uiso 1 1 calc R U . . .
C45 C 0.4913(4) 0.7792(4) 1.0389(4) 0.0618(13) Uani 1 1 d . . . . .
H45A H 0.550134 0.83367 1.061471 0.093 Uiso 1 1 calc R U . . .
H45B H 0.504284 0.722147 1.002021 0.093 Uiso 1 1 calc R U . . .
H45C H 0.477196 0.760503 1.084239 0.093 Uiso 1 1 calc R U . . .
C46 C 0.4246(5) 0.8509(4) 0.9245(4) 0.0695(16) Uani 1 1 d . . . . .
H46A H 0.487467 0.900642 0.949775 0.104 Uiso 1 1 calc R U . . .
H46B H 0.370232 0.880914 0.899948 0.104 Uiso 1 1 calc R U . . .
H46C H 0.431203 0.795907 0.881504 0.104 Uiso 1 1 calc R U . . .
C49 C 0.6324(5) 0.3613(4) 0.7686(3) 0.0576(12) Uani 1 1 d . . . . .
C50 C 0.5819(6) 0.2521(4) 0.7451(4) 0.0798(19) Uani 1 1 d . . . . .
H50A H 0.584309 0.215908 0.69102 0.12 Uiso 1 1 calc R U . . .
H50B H 0.511946 0.247174 0.742396 0.12 Uiso 1 1 calc R U . . .
H50C H 0.617054 0.223554 0.78672 0.12 Uiso 1 1 calc R U . . .
C51 C 0.7419(5) 0.3733(5) 0.7760(4) 0.0717(16) Uani 1 1 d . . . . .
H51A H 0.772795 0.443837 0.793924 0.108 Uiso 1 1 calc R U . . .
H51B H 0.747328 0.340582 0.722261 0.108 Uiso 1 1 calc R U . . .
H51C H 0.776461 0.343084 0.816711 0.108 Uiso 1 1 calc R U . . .
C52 C 0.6217(7) 0.4167(6) 0.8507(4) 0.087(2) Uani 1 1 d . . . . .
H52A H 0.65739 0.390677 0.89411 0.131 Uiso 1 1 calc R U . . .
H52B H 0.550632 0.407266 0.845143 0.131 Uiso 1 1 calc R U . . .
H52C H 0.650057 0.487395 0.865515 0.131 Uiso 1 1 calc R U . . .
N1 N 0.4536(4) 0.4289(3) 0.6928(3) 0.0653(13) Uani 1 1 d D . . . .
N2 N 0.3004(3) 0.4324(3) 0.7525(3) 0.0614(12) Uani 1 1 d D . . . .
O1 O 0.5670(2) 0.6235(2) 0.8122(2) 0.0466(7) Uani 1 1 d . . . . .
O2 O 0.3974(3) 0.6259(3) 0.8785(2) 0.0507(7) Uani 1 1 d . . . . .
O3 O 0.3498(5) 0.6332(4) 0.6876(3) 0.0914(15) Uani 1 1 d D . . . .
P1 P 0.56322(9) 0.41874(8) 0.69245(7) 0.0444(2) Uani 1 1 d . . . . .
P2 P 0.22703(9) 0.43488(9) 0.80573(8) 0.0496(3) Uani 1 1 d . . . . .
In01 In 0.41331(2) 0.55590(2) 0.76401(2) 0.04508(11) Uani 1 1 d . . . . .
C12A C 0.8228(8) 0.7205(7) 0.5942(6) 0.085(3) Uani 0.698(13) 1 d D . P A 1
H12A H 0.845308 0.784544 0.637872 0.127 Uiso 0.698(13) 1 calc R U P A 1
H12B H 0.751514 0.711084 0.563199 0.127 Uiso 0.698(13) 1 calc R U P A 1
H12C H 0.861253 0.719074 0.55664 0.127 Uiso 0.698(13) 1 calc R U P A 1
C13A C 0.8075(9) 0.5422(7) 0.5536(6) 0.090(4) Uani 0.698(13) 1 d D . P A 1
H13A H 0.851935 0.549522 0.521825 0.134 Uiso 0.698(13) 1 calc R U P A 1
H13B H 0.738341 0.53722 0.519572 0.134 Uiso 0.698(13) 1 calc R U P A 1
H13C H 0.812623 0.482137 0.569768 0.134 Uiso 0.698(13) 1 calc R U P A 1
C14A C 0.9427(7) 0.6461(13) 0.6826(7) 0.121(8) Uani 0.698(13) 1 d D . P A 1
H14A H 0.963903 0.707833 0.728878 0.181 Uiso 0.698(13) 1 calc R U P A 1
H14B H 0.984706 0.647864 0.648152 0.181 Uiso 0.698(13) 1 calc R U P A 1
H14C H 0.949541 0.589951 0.704078 0.181 Uiso 0.698(13) 1 calc R U P A 1
C12B C 0.7828(12) 0.6244(16) 0.5473(8) 0.075(7) Uani 0.302(13) 1 d D . P A 2
H12D H 0.721961 0.572731 0.527782 0.112 Uiso 0.302(13) 1 calc R U P A 2
H12E H 0.824208 0.605945 0.512946 0.112 Uiso 0.302(13) 1 calc R U P A 2
H12F H 0.764459 0.687281 0.543514 0.112 Uiso 0.302(13) 1 calc R U P A 2
C13B C 0.8996(14) 0.5533(12) 0.6400(14) 0.082(9) Uani 0.302(13) 1 d D . P A 2
H13D H 0.853831 0.488336 0.614019 0.123 Uiso 0.302(13) 1 calc R U P A 2
H13E H 0.934756 0.561508 0.698293 0.123 Uiso 0.302(13) 1 calc R U P A 2
H13F H 0.948515 0.55792 0.61171 0.123 Uiso 0.302(13) 1 calc R U P A 2
C14B C 0.9177(13) 0.7354(10) 0.6720(11) 0.082(9) Uani 0.302(13) 1 d D . P A 2
H14D H 0.96385 0.735622 0.64085 0.122 Uiso 0.302(13) 1 calc R U P A 2
H14E H 0.955402 0.743231 0.729745 0.122 Uiso 0.302(13) 1 calc R U P A 2
H14F H 0.883072 0.790202 0.669647 0.122 Uiso 0.302(13) 1 calc R U P A 2
C47A C 0.2574(14) 0.614(2) 0.6305(13) 0.111(5) Uani 0.367(11) 1 d D . P B 3
H47A H 0.228777 0.541783 0.608208 0.133 Uiso 0.367(11) 1 calc R U P B 3
H47B H 0.25996 0.638967 0.584235 0.133 Uiso 0.367(11) 1 calc R U P B 3
C48A C 0.198(2) 0.665(3) 0.6746(17) 0.139(8) Uani 0.367(11) 1 d D . P B 3
H48A H 0.239173 0.729082 0.713298 0.208 Uiso 0.367(11) 1 calc R U P B 3
H48B H 0.175358 0.62501 0.705181 0.208 Uiso 0.367(11) 1 calc R U P B 3
H48C H 0.140033 0.676387 0.634962 0.208 Uiso 0.367(11) 1 calc R U P B 3
C47B C 0.2636(11) 0.6750(16) 0.6919(9) 0.111(5) Uani 0.633(11) 1 d D . P B 4
H47C H 0.230326 0.641794 0.722357 0.133 Uiso 0.633(11) 1 calc R U P B 4
H47D H 0.28796 0.745702 0.725266 0.133 Uiso 0.633(11) 1 calc R U P B 4
C48B C 0.1891(11) 0.6691(19) 0.6154(10) 0.139(8) Uani 0.633(11) 1 d D . P B 4
H48D H 0.221952 0.680244 0.576441 0.208 Uiso 0.633(11) 1 calc R U P B 4
H48E H 0.149849 0.719711 0.625642 0.208 Uiso 0.633(11) 1 calc R U P B 4
H48F H 0.14465 0.603396 0.592034 0.208 Uiso 0.633(11) 1 calc R U P B 4
C21A C 0.3600(7) 0.3501(8) 0.6459(5) 0.047(2) Uani 0.592(19) 1 d D . P C 5
H21A H 0.376016 0.28863 0.616459 0.056 Uiso 0.592(19) 1 calc R U P C 5
H21B H 0.312487 0.372454 0.604914 0.056 Uiso 0.592(19) 1 calc R U P C 5
C22A C 0.3154(8) 0.3323(6) 0.7091(6) 0.047(3) Uani 0.592(19) 1 d D . P C 5
H22A H 0.361341 0.307026 0.748739 0.057 Uiso 0.592(19) 1 calc R U P C 5
H22B H 0.250696 0.283822 0.681952 0.057 Uiso 0.592(19) 1 calc R U P C 5
C21B C 0.3861(10) 0.3310(8) 0.6823(15) 0.062(5) Uani 0.408(19) 1 d D . P C 6
H21C H 0.385398 0.278413 0.633236 0.074 Uiso 0.408(19) 1 calc R U P C 6
H21D H 0.410039 0.309355 0.731659 0.074 Uiso 0.408(19) 1 calc R U P C 6
C22B C 0.2830(10) 0.3526(12) 0.6713(11) 0.067(5) Uani 0.408(19) 1 d D . P C 6
H22C H 0.233861 0.293171 0.663866 0.081 Uiso 0.408(19) 1 calc R U P C 6
H22D H 0.259516 0.377407 0.623603 0.081 Uiso 0.408(19) 1 calc R U P C 6



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O1 1.322(5) . ?
C1 C2 1.406(7) . ?
C1 C6 1.433(6) . ?
C2 C3 1.406(6) . ?
C2 P1 1.803(4) . ?
C3 C4 1.384(7) . ?
C3 H3 0.95 . ?
C4 C5 1.387(7) . ?
C4 C11 1.535(6) . ?
C5 C6 1.408(6) . ?
C5 H5 0.95 . ?
C6 C7 1.527(7) . ?
C7 C10 1.533(6) . ?
C7 C8 1.541(7) . ?
C7 C9 1.542(7) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C14A 1.444(10) . ?
C11 C12B 1.471(12) . ?
C11 C13B 1.547(11) . ?
C11 C14B 1.558(12) . ?
C11 C12A 1.567(9) . ?
C11 C13A 1.583(10) . ?
C15 C16 1.385(8) . ?
C15 C20 1.408(7) . ?
C15 P1 1.822(4) . ?
C16 C17 1.365(8) . ?
C16 H16 0.95 . ?
C17 C18 1.373(9) . ?
C17 H17 0.95 . ?
C18 C19 1.371(9) . ?
C18 H18 0.95 . ?
C19 C20 1.382(7) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C23 C24 1.388(11) . ?
C23 C28 1.388(9) . ?
C23 P2 1.839(6) . ?
C24 C25 1.394(12) . ?
C24 H24 0.95 . ?
C25 C26 1.365(17) . ?
C25 H25 0.95 . ?
C26 C27 1.346(15) . ?
C26 H26 0.95 . ?
C27 C28 1.387(12) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 C30 1.527(9) . ?
C29 C31 1.530(8) . ?
C29 C32 1.540(8) . ?
C29 P2 1.867(6) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.401(6) . ?
C33 C38 1.428(7) . ?
C33 P2 1.798(5) . ?
C34 C35 1.359(7) . ?
C34 H34 0.95 . ?
C35 C36 1.407(7) . ?
C35 C39 1.538(6) . ?
C36 C37 1.386(6) . ?
C36 H36 0.95 . ?
C37 C38 1.431(7) . ?
C37 C43 1.528(7) . ?
C38 O2 1.304(5) . ?
C39 C42 1.520(9) . ?
C39 C40 1.528(8) . ?
C39 C41 1.538(7) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C45 1.525(8) . ?
C43 C46 1.527(7) . ?
C43 C44 1.531(7) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C49 C51 1.518(9) . ?
C49 C52 1.532(8) . ?
C49 C50 1.534(8) . ?
C49 P1 1.867(5) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
N1 C21A 1.501(9) . ?
N1 C21B 1.539(12) . ?
N1 P1 1.593(5) . ?
N1 In01 2.172(4) . ?
N2 C22A 1.512(8) . ?
N2 C22B 1.522(12) . ?
N2 P2 1.606(4) . ?
N2 In01 2.171(4) . ?
O1 In01 2.112(3) . ?
O2 In01 2.115(3) . ?
O3 C47A 1.355(17) . ?
O3 C47B 1.446(13) . ?
O3 In01 2.051(4) . ?
C12A H12A 0.98 . ?
C12A H12B 0.98 . ?
C12A H12C 0.98 . ?
C13A H13A 0.98 . ?
C13A H13B 0.98 . ?
C13A H13C 0.98 . ?
C14A H14A 0.98 . ?
C14A H14B 0.98 . ?
C14A H14C 0.98 . ?
C12B H12D 0.98 . ?
C12B H12E 0.98 . ?
C12B H12F 0.98 . ?
C13B H13D 0.98 . ?
C13B H13E 0.98 . ?
C13B H13F 0.98 . ?
C14B H14D 0.98 . ?
C14B H14E 0.98 . ?
C14B H14F 0.98 . ?
C47A C48A 1.45(2) . ?
C47A H47A 0.99 . ?
C47A H47B 0.99 . ?
C48A H48A 0.98 . ?
C48A H48B 0.98 . ?
C48A H48C 0.98 . ?
C47B C48B 1.437(16) . ?
C47B H47C 0.99 . ?
C47B H47D 0.99 . ?
C48B H48D 0.98 . ?
C48B H48E 0.98 . ?
C48B H48F 0.98 . ?
C21A C22A 1.508(10) . ?
C21A H21A 0.99 . ?
C21A H21B 0.99 . ?
C22A H22A 0.99 . ?
C22A H22B 0.99 . ?
C21B C22B 1.509(16) . ?
C21B H21C 0.99 . ?
C21B H21D 0.99 . ?
C22B H22C 0.99 . ?
C22B H22D 0.99 . ?

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
O1 C1 C2 122.8(4) . . ?
O1 C1 C6 119.4(4) . . ?
C2 C1 C6 117.9(4) . . ?
C1 C2 C3 121.5(4) . . ?
C1 C2 P1 122.9(3) . . ?
C3 C2 P1 115.5(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 C11 121.0(5) . . ?
C5 C4 C11 122.2(5) . . ?
C4 C5 C6 124.6(4) . . ?
C4 C5 H5 117.7 . . ?
C6 C5 H5 117.7 . . ?
C5 C6 C1 117.7(4) . . ?
C5 C6 C7 121.0(4) . . ?
C1 C6 C7 121.2(4) . . ?
C6 C7 C10 112.7(4) . . ?
C6 C7 C8 108.0(4) . . ?
C10 C7 C8 106.8(4) . . ?
C6 C7 C9 111.6(4) . . ?
C10 C7 C9 107.2(4) . . ?
C8 C7 C9 110.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14A C11 C4 112.2(6) . . ?
C12B C11 C4 111.0(8) . . ?
C12B C11 C13B 111.5(9) . . ?
C4 C11 C13B 108.3(7) . . ?
C12B C11 C14B 109.2(9) . . ?
C4 C11 C14B 110.5(7) . . ?
C13B C11 C14B 106.3(9) . . ?
C14A C11 C12A 112.7(7) . . ?
C4 C11 C12A 108.5(5) . . ?
C14A C11 C13A 110.0(7) . . ?
C4 C11 C13A 112.1(5) . . ?
C12A C11 C13A 100.9(6) . . ?
C16 C15 C20 118.8(4) . . ?
C16 C15 P1 115.4(4) . . ?
C20 C15 P1 125.5(4) . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.1(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 118.9(5) . . ?
C19 C20 H20 120.5 . . ?
C15 C20 H20 120.5 . . ?
C24 C23 C28 119.4(6) . . ?
C24 C23 P2 114.0(5) . . ?
C28 C23 P2 126.6(5) . . ?
C23 C24 C25 119.7(9) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.0(10) . . ?
C26 C25 H25 120 . . ?
C24 C25 H25 120 . . ?
C27 C26 C25 120.4(8) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 121.4(9) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C23 119.0(8) . . ?
C27 C28 H28 120.5 . . ?
C23 C28 H28 120.5 . . ?
C30 C29 C31 110.7(5) . . ?
C30 C29 C32 109.3(5) . . ?
C31 C29 C32 107.3(5) . . ?
C30 C29 P2 111.4(5) . . ?
C31 C29 P2 112.3(4) . . ?
C32 C29 P2 105.8(4) . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 121.9(4) . . ?
C34 C33 P2 115.7(4) . . ?
C38 C33 P2 121.5(3) . . ?
C35 C34 C33 121.7(5) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 116.7(4) . . ?
C34 C35 C39 124.6(5) . . ?
C36 C35 C39 118.6(4) . . ?
C37 C36 C35 124.6(4) . . ?
C37 C36 H36 117.7 . . ?
C35 C36 H36 117.7 . . ?
C36 C37 C38 118.7(4) . . ?
C36 C37 C43 120.8(4) . . ?
C38 C37 C43 120.5(4) . . ?
O2 C38 C33 123.5(4) . . ?
O2 C38 C37 120.1(4) . . ?
C33 C38 C37 116.3(4) . . ?
C42 C39 C40 108.3(5) . . ?
C42 C39 C35 110.8(5) . . ?
C40 C39 C35 111.8(4) . . ?
C42 C39 C41 108.7(5) . . ?
C40 C39 C41 108.6(5) . . ?
C35 C39 C41 108.6(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C46 110.7(5) . . ?
C45 C43 C37 110.8(4) . . ?
C46 C43 C37 109.0(5) . . ?
C45 C43 C44 107.1(5) . . ?
C46 C43 C44 106.7(4) . . ?
C37 C43 C44 112.4(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C51 C49 C52 110.5(6) . . ?
C51 C49 C50 111.5(5) . . ?
C52 C49 C50 108.0(5) . . ?
C51 C49 P1 111.3(4) . . ?
C52 C49 P1 105.1(4) . . ?
C50 C49 P1 110.2(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C21A N1 P1 125.6(5) . . ?
C21B N1 P1 113.8(6) . . ?
C21A N1 In01 107.9(5) . . ?
C21B N1 In01 111.7(6) . . ?
P1 N1 In01 126.5(2) . . ?
C22A N2 P2 117.6(4) . . ?
C22B N2 P2 124.2(7) . . ?
C22A N2 In01 113.9(4) . . ?
C22B N2 In01 107.9(8) . . ?
P2 N2 In01 126.0(2) . . ?
C1 O1 In01 127.8(3) . . ?
C38 O2 In01 127.4(3) . . ?
C47A O3 In01 130.9(14) . . ?
C47B O3 In01 123.2(7) . . ?
N1 P1 C2 109.3(2) . . ?
N1 P1 C15 108.5(2) . . ?
C2 P1 C15 105.3(2) . . ?
N1 P1 C49 115.1(3) . . ?
C2 P1 C49 107.4(2) . . ?
C15 P1 C49 110.8(2) . . ?
N2 P2 C33 111.0(2) . . ?
N2 P2 C23 107.7(3) . . ?
C33 P2 C23 108.1(2) . . ?
N2 P2 C29 113.9(3) . . ?
C33 P2 C29 105.7(3) . . ?
C23 P2 C29 110.4(3) . . ?
O3 In01 O1 104.4(2) . . ?
O3 In01 O2 104.74(19) . . ?
O1 In01 O2 90.15(12) . . ?
O3 In01 N2 109.2(2) . . ?
O1 In01 N2 146.00(18) . . ?
O2 In01 N2 86.63(15) . . ?
O3 In01 N1 109.3(2) . . ?
O1 In01 N1 87.16(15) . . ?
O2 In01 N1 145.49(19) . . ?
N2 In01 N1 76.92(17) . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11 C13A H13A 109.5 . . ?
C11 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11 C14A H14A 109.5 . . ?
C11 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11 C13B H13D 109.5 . . ?
C11 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11 C14B H14D 109.5 . . ?
C11 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C11 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
O3 C47A C48A 104.9(18) . . ?
O3 C47A H47A 110.8 . . ?
C48A C47A H47A 110.8 . . ?
O3 C47A H47B 110.8 . . ?
C48A C47A H47B 110.8 . . ?
H47A C47A H47B 108.8 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C48B C47B O3 117.8(13) . . ?
C48B C47B H47C 107.9 . . ?
O3 C47B H47C 107.9 . . ?
C48B C47B H47D 107.9 . . ?
O3 C47B H47D 107.9 . . ?
H47C C47B H47D 107.2 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
N1 C21A C22A 106.4(7) . . ?
N1 C21A H21A 110.5 . . ?
C22A C21A H21A 110.5 . . ?
N1 C21A H21B 110.5 . . ?
C22A C21A H21B 110.5 . . ?
H21A C21A H21B 108.6 . . ?
C21A C22A N2 105.0(7) . . ?
C21A C22A H22A 110.8 . . ?
N2 C22A H22A 110.8 . . ?
C21A C22A H22B 110.8 . . ?
N2 C22A H22B 110.8 . . ?
H22A C22A H22B 108.8 . . ?
C22B C21B N1 105.6(12) . . ?
C22B C21B H21C 110.6 . . ?
N1 C21B H21C 110.6 . . ?
C22B C21B H21D 110.6 . . ?
N1 C21B H21D 110.6 . . ?
H21C C21B H21D 108.8 . . ?
C21B C22B N2 102.0(12) . . ?
C21B C22B H22C 111.4 . . ?
N2 C22B H22C 111.4 . . ?
C21B C22B H22D 111.4 . . ?
N2 C22B H22D 111.4 . . ?
H22C C22B H22D 109.2 . . ?


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 -0.006 0.000 0.009 1138 211 ' '
2 0.000 0.500 0.500 12 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelxt_a.res in P-1
CELL   14.2993   14.3196   17.8201    105.16    107.07     96.83
SPGR P-1
# Solvent Accessible Volume =      1149
# Electrons Found in S.A.V. =       211
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.284 0.914 0.358 !       4.81 eA-3
C102 0.870 0.018 0.154 !       3.00 eA-3
C103 0.341 0.076 0.451 !       3.00 eA-3
C104 0.580 1.008 0.277 !       2.47 eA-3
C105 0.933 0.975 0.112 !       2.37 eA-3
C106 0.359 0.972 0.436 !       2.34 eA-3
C107 0.281 0.975 0.305 !       2.34 eA-3
C108 0.313 0.078 0.366 !       2.28 eA-3
C109 0.973 0.921 0.145 !       2.27 eA-3
C110 0.924 0.991 0.251 !       2.10 eA-3
Q111 0.575 0.380 0.223 !       1.99 eA-3
C112 0.645 0.059 0.279 !       1.97 eA-3
C113 0.984 0.918 0.221 !       1.96 eA-3
C114 0.736 0.066 0.343 !       1.89 eA-3
C115 0.719 0.053 0.388 !       1.88 eA-3
C116 0.714 0.950 0.345 !       1.86 eA-3
C117 0.982 0.919 0.490 !       1.81 eA-3
C118 0.627 0.934 0.351 !       1.76 eA-3
C119 0.030 0.986 0.451 !       1.75 eA-3
Q120 0.597 0.513 0.246 !       1.52 eA-3
C121 0.929 0.927 0.487 !       1.43 eA-3
Q122 0.517 0.420 0.222 !       1.37 eA-3
Q123 0.014 0.073 0.209 !       1.24 eA-3
C124 0.043 0.023 0.250 !       1.19 eA-3
Q125 0.651 0.474 0.232 !       1.10 eA-3
Q126 0.654 0.468 0.279 !       1.05 eA-3
Q127 0.208 0.375 0.433 !       0.90 eA-3
Q128 0.719 0.638 0.361 !       0.78 eA-3
Q129 0.773 0.202 0.000 !       0.75 eA-3
Q130 0.331 0.591 0.112 !       0.72 eA-3
Q131 0.123 0.755 0.077 !       0.71 eA-3
Q132 0.232 0.566 0.203 !       0.70 eA-3
Q133 0.769 0.641 0.011 !       0.68 eA-3
Q134 0.638 0.584 0.113 !       0.66 eA-3
Q135 0.420 0.154 0.251 !       0.66 eA-3
Q136 0.767 0.501 0.169 !       0.65 eA-3
Q137 0.811 0.773 0.167 !       0.65 eA-3
Q138 0.074 0.462 0.308 !       0.65 eA-3
Q139 0.330 0.928 0.018 !       0.65 eA-3
Q140 0.832 0.287 0.355 !       0.65 eA-3
Q141 0.853 0.362 0.376 !       0.65 eA-3
Q142 0.413 0.107 0.177 !       0.64 eA-3
Q143 0.625 0.406 0.297 !       0.64 eA-3
Q144 0.094 0.352 0.343 !       0.64 eA-3
Q145 0.249 0.676 0.276 !       0.63 eA-3
Q146 0.829 0.381 0.356 !       0.63 eA-3
Q147 0.231 0.215 0.039 !       0.63 eA-3
Q148 0.763 0.703 0.327 !       0.63 eA-3
Q149 0.230 0.640 0.195 !       0.63 eA-3
Q150 0.514 0.097 0.052 !       0.62 eA-3
Q151 0.404 0.525 0.275 !       0.61 eA-3
Q152 0.233 0.098 0.181 !       0.61 eA-3
Q153 0.643 0.140 0.111 !       0.61 eA-3
Q154 0.442 0.933 0.081 !       0.61 eA-3
Q155 0.710 0.408 0.355 !       0.60 eA-3
Q156 0.608 0.508 0.032 !       0.60 eA-3
Q157 0.706 0.574 0.310 !       0.59 eA-3
Q158 0.936 0.490 0.151 !       0.59 eA-3
Q159 0.387 0.757 0.206 !       0.59 eA-3
Q160 0.347 0.525 0.140 !       0.59 eA-3
Q161 0.949 0.698 0.187 !       0.59 eA-3
Q162 0.465 0.216 0.199 !       0.58 eA-3
Q163 0.454 0.578 0.139 !       0.58 eA-3
Q164 0.077 0.401 0.176 !       0.58 eA-3
Q165 0.605 0.669 0.302 !       0.58 eA-3
Q166 0.360 0.892 0.089 !       0.57 eA-3
Q167 0.609 0.609 0.038 !       0.57 eA-3
Q168 0.295 0.314 0.700 !       0.56 eA-3
Q169 0.781 0.293 0.386 !       0.56 eA-3
Q170 0.877 0.603 0.081 !       0.56 eA-3
Q171 0.384 0.239 0.072 !       0.56 eA-3
Q172 0.733 0.264 0.312 !       0.56 eA-3
Q173 0.639 0.179 0.491 !       0.55 eA-3
Q174 0.223 0.513 0.081 !       0.55 eA-3
Q175 0.347 0.752 0.386 !       0.54 eA-3
Q176 0.103 0.390 0.081 !       0.53 eA-3
Q177 0.012 0.704 0.058 !       0.53 eA-3
Q178 0.856 0.635 0.061 !       0.53 eA-3
Q179 0.060 0.726 0.392 !       0.53 eA-3
Q180 0.689 0.751 0.175 !       0.53 eA-3
Q181 0.686 0.650 0.285 !       0.53 eA-3
Q182 0.202 0.241 0.242 !       0.52 eA-3
Q183 0.039 0.467 0.073 !       0.52 eA-3
Q184 0.141 0.723 0.404 !       0.52 eA-3
Q185 0.536 0.228 0.377 !       0.52 eA-3
Q186 0.799 0.565 0.239 !       0.52 eA-3
Q187 0.225 0.027 0.112 !       0.51 eA-3
Q188 0.150 0.446 0.485 !       0.51 eA-3
Q189 0.578 0.202 0.123 !       0.51 eA-3
Q190 0.298 0.493 0.374 !       0.51 eA-3
Q191 0.941 0.343 0.379 !       0.51 eA-3
Q192 0.718 0.773 0.092 !       0.51 eA-3
Q193 0.770 0.636 0.170 !       0.51 eA-3
Q194 0.629 0.623 0.342 !       0.50 eA-3
Q195 0.082 0.632 0.043 !       0.50 eA-3

;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_refine_special_details          SQUEEZE,Disorder
