# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_AJ173_MM08
_database_code_depnum_ccdc_archive 'CCDC 2453329'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2025-05-22 deposited with the CCDC.	2025-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H76 Br Mg2 N4 O4'
_chemical_formula_weight         949.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.4317(10)
_cell_length_b                   18.5961(12)
_cell_length_c                   17.2994(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5286.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5816
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.78

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             2028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.846
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16632
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.898
_reflns_number_total             5462
_reflns_number_gt                4671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_max     0.738
_reflns_Friedel_fraction_full    0.789

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1661 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5462
_refine_ls_number_parameters     291
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Br1 Br 0.500000 0.500000 0.61989(3) 0.02037(10) Uani 1 2 d S T P . .
Mg1 Mg 0.38617(6) 0.51046(4) 0.51837(5) 0.0131(2) Uani 1 1 d . . . . .
O1 O 0.36979(12) 0.40472(9) 0.48453(10) 0.0186(4) Uani 1 1 d . . . . .
N1 N 0.44267(14) 0.53649(11) 0.41266(12) 0.0125(5) Uani 1 1 d . . . . .
O2 O 0.30667(11) 0.48389(8) 0.61451(13) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.32154(14) 0.60133(11) 0.49155(13) 0.0151(5) Uani 1 1 d . . . . .
C2 C 0.40060(18) 0.59500(15) 0.29139(16) 0.0196(6) Uani 1 1 d . . . . .
H2 H 0.370710 0.631542 0.265572 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4504(2) 0.55075(15) 0.25015(16) 0.0213(7) Uani 1 1 d . . . . .
H3 H 0.451819 0.554108 0.195373 0.026 Uiso 1 1 calc R U . . .
C1 C 0.39302(17) 0.58686(13) 0.37271(15) 0.0144(6) Uani 1 1 d . . . . .
C7 C 0.500000 0.500000 0.3722(2) 0.0123(7) Uani 1 2 d S T P . .
C8 C 0.500000 0.500000 0.2883(2) 0.0168(8) Uani 1 2 d S T P . .
C10 C 0.2818(2) 0.67980(15) 0.37907(17) 0.0238(7) Uani 1 1 d . . . . .
H10A H 0.237115 0.657464 0.350239 0.036 Uiso 1 1 calc R U . . .
H10B H 0.315178 0.708567 0.343749 0.036 Uiso 1 1 calc R U . . .
H10C H 0.259442 0.710915 0.419569 0.036 Uiso 1 1 calc R U . . .
C9 C 0.33366(17) 0.62195(13) 0.41554(16) 0.0152(6) Uani 1 1 d . . . . .
C13 C 0.25869(18) 0.63583(13) 0.53356(15) 0.0159(6) Uani 1 1 d . . . . .
C14 C 0.27981(18) 0.68849(13) 0.58933(16) 0.0192(6) Uani 1 1 d . . . . .
C15 C 0.2185(2) 0.71898(14) 0.63434(16) 0.0228(7) Uani 1 1 d . . . . .
H15 H 0.232378 0.754347 0.671711 0.027 Uiso 1 1 calc R U . . .
C16 C 0.13831(19) 0.69902(14) 0.62591(19) 0.0246(7) Uani 1 1 d . . . . .
H16 H 0.097355 0.720566 0.656994 0.030 Uiso 1 1 calc R U . . .
C17 C 0.11779(18) 0.64710(15) 0.57155(17) 0.0226(7) Uani 1 1 d . . . . .
H17 H 0.062555 0.632911 0.566060 0.027 Uiso 1 1 calc R U . . .
C18 C 0.17730(18) 0.61538(13) 0.52475(17) 0.0197(6) Uani 1 1 d . . . . .
C19 C 0.36838(19) 0.71064(15) 0.59942(17) 0.0241(7) Uani 1 1 d . . . . .
H19 H 0.402421 0.667101 0.589145 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3888(2) 0.73644(19) 0.6812(2) 0.0397(9) Uani 1 1 d . . . . .
H20A H 0.447848 0.742397 0.686100 0.060 Uiso 1 1 calc R U . . .
H20B H 0.369831 0.700858 0.718849 0.060 Uiso 1 1 calc R U . . .
H20C H 0.361866 0.782575 0.690845 0.060 Uiso 1 1 calc R U . . .
C27 C 0.3737(2) 0.33780(16) 0.36916(17) 0.0272(7) Uani 1 1 d . . . . .
H27A H 0.414521 0.362730 0.336653 0.033 Uiso 1 1 calc R U . . .
H27B H 0.338987 0.307265 0.335876 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3928(2) 0.76743(17) 0.5404(2) 0.0351(8) Uani 1 1 d . . . . .
H21A H 0.385377 0.748198 0.488087 0.053 Uiso 1 1 calc R U . . .
H21B H 0.449980 0.780464 0.547998 0.053 Uiso 1 1 calc R U . . .
H21C H 0.358586 0.810185 0.546996 0.053 Uiso 1 1 calc R U . . .
C22 C 0.15187(19) 0.55769(15) 0.46700(19) 0.0259(7) Uani 1 1 d . . . . .
H22 H 0.200323 0.546448 0.434182 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0830(2) 0.58226(17) 0.4127(2) 0.0338(8) Uani 1 1 d . . . . .
H23A H 0.033757 0.591741 0.443031 0.051 Uiso 1 1 calc R U . . .
H23B H 0.071801 0.544415 0.374738 0.051 Uiso 1 1 calc R U . . .
H23C H 0.099535 0.626267 0.385788 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1275(2) 0.48826(15) 0.5090(2) 0.0384(9) Uani 1 1 d . . . . .
H24A H 0.172903 0.471695 0.541092 0.058 Uiso 1 1 calc R U . . .
H24B H 0.113835 0.451159 0.470930 0.058 Uiso 1 1 calc R U . . .
H24C H 0.080033 0.497605 0.541882 0.058 Uiso 1 1 calc R U . . .
C25 C 0.4298(2) 0.34699(13) 0.49506(17) 0.0233(7) Uani 1 1 d . . . . .
H25A H 0.423073 0.324078 0.546315 0.028 Uiso 1 1 calc R U . . .
H25B H 0.485811 0.366305 0.491211 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4142(2) 0.29397(17) 0.43212(18) 0.0340(8) Uani 1 1 d . . . . .
H26A H 0.377952 0.254953 0.450214 0.041 Uiso 1 1 calc R U . . .
H26B H 0.465803 0.272604 0.413427 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3234(2) 0.39081(16) 0.41502(18) 0.0283(7) Uani 1 1 d . . . . .
H28A H 0.315046 0.435721 0.385319 0.034 Uiso 1 1 calc R U . . .
H28B H 0.269555 0.370080 0.427911 0.034 Uiso 1 1 calc R U . . .
C29 C 0.2973(2) 0.41083(14) 0.64305(16) 0.0244(7) Uani 1 1 d . . . . .
H29A H 0.351055 0.387565 0.649695 0.029 Uiso 1 1 calc R U . . .
H29B H 0.264372 0.381719 0.606769 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2544(2) 0.41832(16) 0.72005(19) 0.0342(8) Uani 1 1 d . . . . .
H30A H 0.266974 0.377429 0.754698 0.041 Uiso 1 1 calc R U . . .
H30B H 0.194711 0.421954 0.713362 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2902(3) 0.48831(16) 0.75070(18) 0.0317(8) Uani 1 1 d . . . . .
H31A H 0.254688 0.510111 0.790544 0.038 Uiso 1 1 calc R U . . .
H31B H 0.345201 0.480751 0.772624 0.038 Uiso 1 1 calc R U . . .
C32 C 0.2934(2) 0.53402(14) 0.67874(17) 0.0224(7) Uani 1 1 d . . . . .
H32A H 0.241673 0.560519 0.671745 0.027 Uiso 1 1 calc R U . . .
H32B H 0.338515 0.569179 0.681982 0.027 Uiso 1 1 calc R U . . .


_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
Br1 Mg1 2.5730(10) . ?
Br1 Mg1 2.5731(10) 2_665 ?
Mg1 N2 2.049(2) . ?
Mg1 O1 2.0692(18) . ?
Mg1 N1 2.107(2) . ?
Mg1 O2 2.172(2) . ?
Mg1 C9 2.865(3) . ?
O1 C28 1.447(3) . ?
O1 C25 1.469(3) . ?
N1 C7 1.356(3) . ?
N1 C1 1.421(3) . ?
O2 C29 1.454(3) . ?
O2 C32 1.467(3) . ?
N2 C9 1.384(3) . ?
N2 C13 1.417(3) . ?
C2 C3 1.363(4) . ?
C2 C1 1.420(4) . ?
C2 H2 0.9500 . ?
C3 C8 1.410(3) . ?
C3 H3 0.9500 . ?
C1 C9 1.388(4) . ?
C7 C8 1.451(5) . ?
C10 C9 1.511(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C18 1.399(4) . ?
C13 C14 1.418(4) . ?
C14 C15 1.394(4) . ?
C14 C19 1.523(4) . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(4) . ?
C17 H17 0.9500 . ?
C18 C22 1.524(4) . ?
C19 C21 1.523(4) . ?
C19 C20 1.530(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 C28 1.512(4) . ?
C27 C26 1.514(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.535(4) . ?
C22 C23 1.540(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.491(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.514(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.524(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.508(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg1 Br1 Mg1 93.92(4) . 2_665 ?
N2 Mg1 O1 130.71(10) . . ?
N2 Mg1 N1 80.93(9) . . ?
O1 Mg1 N1 91.72(8) . . ?
N2 Mg1 O2 92.83(8) . . ?
O1 Mg1 O2 85.54(7) . . ?
N1 Mg1 O2 169.07(10) . . ?
N2 Mg1 Br1 126.41(7) . . ?
O1 Mg1 Br1 102.46(6) . . ?
N1 Mg1 Br1 106.82(7) . . ?
O2 Mg1 Br1 84.11(6) . . ?
N2 Mg1 C9 26.68(8) . . ?
O1 Mg1 C9 118.22(8) . . ?
N1 Mg1 C9 55.08(8) . . ?
O2 Mg1 C9 117.33(8) . . ?
Br1 Mg1 C9 134.22(6) . . ?
C28 O1 C25 109.05(19) . . ?
C28 O1 Mg1 118.25(16) . . ?
C25 O1 Mg1 124.89(16) . . ?
C7 N1 C1 118.5(2) . . ?
C7 N1 Mg1 129.75(17) . . ?
C1 N1 Mg1 108.69(17) . . ?
C29 O2 C32 108.7(2) . . ?
C29 O2 Mg1 122.44(16) . . ?
C32 O2 Mg1 121.67(15) . . ?
C9 N2 C13 117.8(2) . . ?
C9 N2 Mg1 111.66(17) . . ?
C13 N2 Mg1 129.43(17) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C8 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C8 C3 H3 119.8 . . ?
C9 C1 C2 122.7(2) . . ?
C9 C1 N1 117.0(2) . . ?
C2 C1 N1 120.1(2) . . ?
N1 C7 N1 117.8(3) 2_665 . ?
N1 C7 C8 121.11(16) 2_665 . ?
N1 C7 C8 121.11(16) . . ?
C3 C8 C3 124.2(4) . 2_665 ?
C3 C8 C7 117.88(18) . . ?
C3 C8 C7 117.88(18) 2_665 . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C9 C1 118.6(2) . . ?
N2 C9 C10 120.9(2) . . ?
C1 C9 C10 120.6(2) . . ?
N2 C9 Mg1 41.66(12) . . ?
C1 C9 Mg1 77.27(15) . . ?
C10 C9 Mg1 160.9(2) . . ?
C18 C13 N2 121.2(2) . . ?
C18 C13 C14 119.7(2) . . ?
N2 C13 C14 118.9(3) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 C19 121.1(3) . . ?
C13 C14 C19 119.9(2) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.4(3) . . ?
C13 C18 C22 121.7(3) . . ?
C17 C18 C22 119.0(3) . . ?
C14 C19 C21 111.2(3) . . ?
C14 C19 C20 113.6(2) . . ?
C21 C19 C20 110.2(3) . . ?
C14 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C27 C26 102.4(2) . . ?
C28 C27 H27A 111.3 . . ?
C26 C27 H27A 111.3 . . ?
C28 C27 H27B 111.3 . . ?
C26 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 110.7(3) . . ?
C18 C22 C23 113.1(2) . . ?
C24 C22 C23 110.3(3) . . ?
C18 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 C26 106.1(2) . . ?
O1 C25 H25A 110.5 . . ?
C26 C25 H25A 110.5 . . ?
O1 C25 H25B 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 C27 104.2(2) . . ?
C25 C26 H26A 110.9 . . ?
C27 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
C27 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
O1 C28 C27 105.3(2) . . ?
O1 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
O1 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
O2 C29 C30 105.2(2) . . ?
O2 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
O2 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C29 C30 C31 101.8(2) . . ?
C29 C30 H30A 111.4 . . ?
C31 C30 H30A 111.4 . . ?
C29 C30 H30B 111.4 . . ?
C31 C30 H30B 111.4 . . ?
H30A C30 H30B 109.3 . . ?
C32 C31 C30 102.0(3) . . ?
C32 C31 H31A 111.4 . . ?
C30 C31 H31A 111.4 . . ?
C32 C31 H31B 111.4 . . ?
C30 C31 H31B 111.4 . . ?
H31A C31 H31B 109.2 . . ?
O2 C32 C31 105.8(2) . . ?
O2 C32 H32A 110.6 . . ?
C31 C32 H32A 110.6 . . ?
O2 C32 H32B 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.049



_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_1-MeCN_AJ507_MM
_database_code_depnum_ccdc_archive 'CCDC 2453330'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2025-05-22 deposited with the CCDC.	2025-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H62 N7 Na O'
_chemical_formula_weight         752.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   8.8603(14)
_cell_length_b                   17.367(3)
_cell_length_c                   27.963(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.778(4)
_cell_angle_gamma                90
_cell_volume                     4302.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    764
_cell_measurement_theta_min      2.388
_cell_measurement_theta_max      23.21

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   0.6624
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44125
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.380
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8806
_reflns_number_gt                5054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_vrf_PLAT097_1-MeCN_AJ507_MM     
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.20 eA-3  
RESPONSE: Electron density near THF.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+3.9814P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8806
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.1997
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.5520(3) 0.41379(17) 0.67882(10) 0.0183(6) Uani 1 1 d . . . . .
C2 C 0.6500(3) 0.35236(17) 0.67836(11) 0.0210(7) Uani 1 1 d . . . . .
H2 H 0.676482 0.329964 0.648628 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7112(3) 0.32238(18) 0.72040(11) 0.0221(7) Uani 1 1 d . . . . .
H3 H 0.778561 0.279867 0.719280 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7284(4) 0.33054(18) 0.80948(11) 0.0228(7) Uani 1 1 d . . . . .
H4 H 0.794029 0.287376 0.811479 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6875(3) 0.36900(18) 0.85106(11) 0.0224(7) Uani 1 1 d . . . . .
H5 H 0.728258 0.352472 0.880932 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5895(3) 0.43028(18) 0.84983(10) 0.0205(7) Uani 1 1 d . . . . .
C7 C 0.5707(3) 0.41898(17) 0.76189(10) 0.0179(6) Uani 1 1 d . . . . .
C8 C 0.6733(3) 0.35505(17) 0.76452(10) 0.0195(7) Uani 1 1 d . . . . .
C9 C 0.4876(3) 0.44646(17) 0.63506(10) 0.0192(7) Uani 1 1 d . . . . .
C10 C 0.5310(4) 0.40932(18) 0.58799(10) 0.0229(7) Uani 1 1 d . . . . .
H10A H 0.478319 0.435460 0.561565 0.034 Uiso 1 1 calc R U . . .
H10B H 0.502267 0.354829 0.588315 0.034 Uiso 1 1 calc R U . . .
H10C H 0.640228 0.413728 0.583749 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5366(3) 0.47357(17) 0.88967(10) 0.0201(7) Uani 1 1 d . . . . .
C12 C 0.5899(4) 0.45304(19) 0.93946(11) 0.0289(8) Uani 1 1 d . . . . .
H12A H 0.542989 0.404533 0.949259 0.043 Uiso 1 1 calc R U . . .
H12B H 0.561331 0.494034 0.961658 0.043 Uiso 1 1 calc R U . . .
H12C H 0.699883 0.447207 0.939837 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3349(3) 0.53897(17) 0.59495(10) 0.0180(6) Uani 1 1 d . . . . .
C14 C 0.1829(3) 0.52307(18) 0.58313(11) 0.0214(7) Uani 1 1 d . . . . .
C15 C 0.1192(4) 0.55881(18) 0.54322(11) 0.0232(7) Uani 1 1 d . . . . .
H15 H 0.017687 0.547484 0.534452 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1999(4) 0.61035(18) 0.51598(11) 0.0246(7) Uani 1 1 d . . . . .
H16 H 0.154525 0.633809 0.488666 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3477(3) 0.62753(18) 0.52888(10) 0.0216(7) Uani 1 1 d . . . . .
H17 H 0.402070 0.664088 0.510618 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4182(3) 0.59258(17) 0.56783(10) 0.0195(7) Uani 1 1 d . . . . .
C19 C 0.0932(4) 0.46654(19) 0.61271(11) 0.0266(8) Uani 1 1 d . . . . .
H19 H 0.139974 0.465274 0.645447 0.032 Uiso 1 1 calc R U . . .
C20 C -0.0714(4) 0.4897(2) 0.61814(13) 0.0373(9) Uani 1 1 d . . . . .
H20A H -0.123627 0.485328 0.587148 0.056 Uiso 1 1 calc R U . . .
H20B H -0.076825 0.542995 0.629453 0.056 Uiso 1 1 calc R U . . .
H20C H -0.119561 0.455589 0.641318 0.056 Uiso 1 1 calc R U . . .
C21 C 0.1062(4) 0.3858(2) 0.59170(13) 0.0364(9) Uani 1 1 d . . . . .
H21A H 0.070731 0.386365 0.558356 0.055 Uiso 1 1 calc R U . . .
H21B H 0.044332 0.350112 0.610189 0.055 Uiso 1 1 calc R U . . .
H21C H 0.211836 0.369196 0.593066 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5791(3) 0.61457(18) 0.58095(11) 0.0232(7) Uani 1 1 d . . . . .
H22 H 0.614961 0.579080 0.606866 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5849(4) 0.6970(2) 0.60046(12) 0.0331(8) Uani 1 1 d . . . . .
H23A H 0.549871 0.732913 0.575650 0.050 Uiso 1 1 calc R U . . .
H23B H 0.688957 0.709773 0.609818 0.050 Uiso 1 1 calc R U . . .
H23C H 0.519740 0.701091 0.628374 0.050 Uiso 1 1 calc R U . . .
C24 C 0.6854(4) 0.6060(2) 0.53846(11) 0.0275(8) Uani 1 1 d . . . . .
H24A H 0.682054 0.552768 0.526809 0.041 Uiso 1 1 calc R U . . .
H24B H 0.788662 0.618692 0.548672 0.041 Uiso 1 1 calc R U . . .
H24C H 0.653422 0.640945 0.512758 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3871(4) 0.57995(19) 0.91505(11) 0.0244(7) Uani 1 1 d . . . . .
C26 C 0.2368(4) 0.57256(19) 0.92966(12) 0.0303(8) Uani 1 1 d . . . . .
C27 C 0.1797(4) 0.6271(2) 0.96164(13) 0.0371(9) Uani 1 1 d . . . . .
H27 H 0.078667 0.622229 0.972180 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2660(4) 0.6872(2) 0.97805(12) 0.0349(9) Uani 1 1 d . . . . .
H28 H 0.224824 0.723334 0.999753 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4134(4) 0.6951(2) 0.96300(11) 0.0311(8) Uani 1 1 d . . . . .
H29 H 0.472557 0.737091 0.974395 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4763(4) 0.64233(18) 0.93128(11) 0.0247(7) Uani 1 1 d . . . . .
C31 C 0.1440(4) 0.5055(2) 0.91111(14) 0.0409(10) Uani 1 1 d . . . . .
H31 H 0.187968 0.489256 0.879940 0.049 Uiso 1 1 calc R U . . .
C32 C -0.0205(5) 0.5275(3) 0.90151(19) 0.0660(14) Uani 1 1 d . . . . .
H32A H -0.024551 0.575122 0.882744 0.099 Uiso 1 1 calc R U . . .
H32B H -0.071607 0.535400 0.931983 0.099 Uiso 1 1 calc R U . . .
H32C H -0.070938 0.486080 0.883643 0.099 Uiso 1 1 calc R U . . .
C33 C 0.1548(6) 0.4372(2) 0.94482(17) 0.0618(13) Uani 1 1 d . . . . .
H33A H 0.098366 0.393672 0.931191 0.093 Uiso 1 1 calc R U . . .
H33B H 0.112090 0.451129 0.975782 0.093 Uiso 1 1 calc R U . . .
H33C H 0.260899 0.422549 0.949267 0.093 Uiso 1 1 calc R U . . .
C34 C 0.6354(4) 0.65189(19) 0.91276(11) 0.0267(7) Uani 1 1 d . . . . .
H34 H 0.683798 0.599861 0.913269 0.032 Uiso 1 1 calc R U . . .
C35 C 0.6316(4) 0.6791(2) 0.86062(11) 0.0319(8) Uani 1 1 d . . . . .
H35A H 0.734327 0.679574 0.848101 0.048 Uiso 1 1 calc R U . . .
H35B H 0.589056 0.731134 0.858943 0.048 Uiso 1 1 calc R U . . .
H35C H 0.568785 0.643956 0.841462 0.048 Uiso 1 1 calc R U . . .
C36 C 0.7356(4) 0.7053(2) 0.94264(14) 0.0389(9) Uani 1 1 d . . . . .
H36A H 0.838904 0.703769 0.930561 0.058 Uiso 1 1 calc R U . . .
H36B H 0.735556 0.688526 0.976090 0.058 Uiso 1 1 calc R U . . .
H36C H 0.696797 0.758084 0.940451 0.058 Uiso 1 1 calc R U . . .
C37 C 0.1340(4) 0.6931(2) 0.64626(14) 0.0375(9) Uani 1 1 d . . . . .
C38 C 0.1057(5) 0.7479(2) 0.60807(15) 0.0486(11) Uani 1 1 d . . . . .
H38A H 0.198196 0.755397 0.589838 0.073 Uiso 1 1 calc R U . . .
H38B H 0.073883 0.797120 0.621748 0.073 Uiso 1 1 calc R U . . .
H38C H 0.025819 0.728099 0.586814 0.073 Uiso 1 1 calc R U . . .
C39 C 0.2168(4) 0.6633(2) 0.81482(13) 0.0357(9) Uani 1 1 d . . . . .
C40 C 0.1699(5) 0.7241(2) 0.84699(15) 0.0539(12) Uani 1 1 d . . . . .
H40A H 0.252283 0.761210 0.851187 0.081 Uiso 1 1 calc R U . . .
H40B H 0.144469 0.701798 0.878054 0.081 Uiso 1 1 calc R U . . .
H40C H 0.081145 0.750283 0.833441 0.081 Uiso 1 1 calc R U . . .
C41 C 0.6751(5) 0.6168(2) 0.73232(13) 0.0392(9) Uani 1 1 d . . . . .
C42 C 0.8178(5) 0.5796(3) 0.74459(17) 0.0665(14) Uani 1 1 d . . . . .
H42A H 0.832201 0.534708 0.723871 0.100 Uiso 1 1 calc R U . . .
H42B H 0.816323 0.562879 0.778061 0.100 Uiso 1 1 calc R U . . .
H42C H 0.900838 0.616000 0.740086 0.100 Uiso 1 1 calc R U . . .
C43 C 0.1594(6) 0.3739(3) 0.72364(18) 0.0635(13) Uani 1 1 d . . . . .
H43A H 0.242960 0.371745 0.700540 0.076 Uiso 1 1 calc R U . . .
H43B H 0.066051 0.355379 0.707551 0.076 Uiso 1 1 calc R U . . .
C44 C 0.1967(6) 0.3234(3) 0.76813(17) 0.0626(13) Uani 1 1 d . . . . .
H44A H 0.137958 0.274949 0.767300 0.075 Uiso 1 1 calc R U . . .
H44B H 0.305625 0.310700 0.769554 0.075 Uiso 1 1 calc R U . . .
C45 C 0.1552(5) 0.3697(3) 0.80816(17) 0.0643(14) Uani 1 1 d . . . . .
H45A H 0.245585 0.386062 0.826703 0.077 Uiso 1 1 calc R U . . .
H45B H 0.087005 0.341018 0.829553 0.077 Uiso 1 1 calc R U . . .
C46 C 0.0736(6) 0.4399(3) 0.78568(17) 0.0684(14) Uani 1 1 d . . . . .
H46A H -0.035993 0.429837 0.782244 0.082 Uiso 1 1 calc R U . . .
H46B H 0.088387 0.486258 0.805837 0.082 Uiso 1 1 calc R U . . .
N1 N 0.3977(3) 0.50537(14) 0.63724(8) 0.0184(6) Uani 1 1 d . . . . .
N2 N 0.5113(3) 0.44801(14) 0.72216(8) 0.0180(5) Uani 1 1 d . . . . .
N3 N 0.5329(3) 0.45303(16) 0.80444(9) 0.0226(6) Uani 1 1 d . . . . .
H3A H 0.484(4) 0.492(2) 0.8050(13) 0.034 Uiso 1 1 d . U . . .
N4 N 0.4421(3) 0.52975(15) 0.87995(9) 0.0222(6) Uani 1 1 d . . . . .
N5 N 0.1574(4) 0.6496(2) 0.67595(13) 0.0481(9) Uani 1 1 d . . . . .
N7 N 0.2538(4) 0.61594(19) 0.78995(11) 0.0431(8) Uani 1 1 d . . . . .
N8 N 0.5626(4) 0.6436(2) 0.72284(12) 0.0473(9) Uani 1 1 d . . . . .
Na1 Na 0.32348(14) 0.55227(7) 0.71563(4) 0.0276(3) Uani 1 1 d . . . . .
O1 O 0.1395(3) 0.45047(15) 0.74032(9) 0.0402(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.376(4) . ?
C1 N2 1.401(4) . ?
C1 C9 1.458(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C8 1.403(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 C8 1.408(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(4) . ?
C5 H5 0.9500 . ?
C6 N3 1.415(4) . ?
C6 C11 1.428(4) . ?
C7 N2 1.323(4) . ?
C7 N3 1.374(4) . ?
C7 C8 1.437(4) . ?
C9 N1 1.299(4) . ?
C9 C10 1.520(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N4 1.312(4) . ?
C11 C12 1.507(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.410(4) . ?
C13 C18 1.415(4) . ?
C13 N1 1.425(4) . ?
C14 C15 1.390(4) . ?
C14 C19 1.516(4) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 C22 1.516(4) . ?
C19 C20 1.522(5) . ?
C19 C21 1.524(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.533(5) . ?
C22 C24 1.533(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(5) . ?
C25 N4 1.405(4) . ?
C25 C30 1.412(5) . ?
C26 C27 1.401(5) . ?
C26 C31 1.514(5) . ?
C27 C28 1.369(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(4) . ?
C29 H29 0.9500 . ?
C30 C34 1.518(5) . ?
C31 C33 1.518(6) . ?
C31 C32 1.527(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.526(5) . ?
C34 C35 1.533(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N5 1.139(5) . ?
C37 C38 1.450(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 N7 1.129(4) . ?
C39 C40 1.451(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N8 1.127(5) . ?
C41 C42 1.458(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 O1 1.420(5) . ?
C43 C44 1.554(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.430(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.547(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O1 1.416(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
N1 Na1 2.437(3) . ?
N2 Na1 2.464(3) . ?
N3 H3A 0.81(4) . ?
N5 Na1 2.492(4) . ?
N7 Na1 2.441(3) . ?
N8 Na1 2.652(4) . ?
Na1 O1 2.508(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
C2 C1 N2 120.5(3) . . ?
C2 C1 C9 122.2(3) . . ?
N2 C1 C9 117.3(3) . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C8 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C8 C3 H3 120.1 . . ?
C5 C4 C8 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C8 C4 H4 119.7 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 N3 117.1(3) . . ?
C5 C6 C11 127.0(3) . . ?
N3 C6 C11 115.9(3) . . ?
N2 C7 N3 117.7(3) . . ?
N2 C7 C8 125.6(3) . . ?
N3 C7 C8 116.7(3) . . ?
C3 C8 C4 125.4(3) . . ?
C3 C8 C7 115.3(3) . . ?
C4 C8 C7 119.4(3) . . ?
N1 C9 C1 120.0(3) . . ?
N1 C9 C10 122.5(3) . . ?
C1 C9 C10 117.5(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C6 116.4(3) . . ?
N4 C11 C12 123.9(3) . . ?
C6 C11 C12 119.6(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 . . ?
C14 C13 C18 120.4(3) . . ?
C14 C13 N1 118.4(3) . . ?
C18 C13 N1 120.9(3) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 C19 121.2(3) . . ?
C13 C14 C19 120.3(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 C22 119.4(3) . . ?
C13 C18 C22 122.1(3) . . ?
C14 C19 C20 113.2(3) . . ?
C14 C19 C21 110.0(3) . . ?
C20 C19 C21 111.0(3) . . ?
C14 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 110.4(3) . . ?
C18 C22 C24 111.9(3) . . ?
C23 C22 C24 110.4(3) . . ?
C18 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N4 119.1(3) . . ?
C26 C25 C30 120.4(3) . . ?
N4 C25 C30 120.2(3) . . ?
C27 C26 C25 118.4(3) . . ?
C27 C26 C31 122.7(3) . . ?
C25 C26 C31 118.9(3) . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.9(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 118.8(3) . . ?
C29 C30 C34 121.7(3) . . ?
C25 C30 C34 119.5(3) . . ?
C26 C31 C33 111.1(3) . . ?
C26 C31 C32 112.3(3) . . ?
C33 C31 C32 110.9(4) . . ?
C26 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 114.6(3) . . ?
C30 C34 C35 110.4(3) . . ?
C36 C34 C35 109.8(3) . . ?
C30 C34 H34 107.2 . . ?
C36 C34 H34 107.2 . . ?
C35 C34 H34 107.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C38 179.2(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 C40 179.7(5) . . ?
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 . . ?
N8 C41 C42 177.9(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 C44 106.9(4) . . ?
O1 C43 H43A 110.3 . . ?
C44 C43 H43A 110.3 . . ?
O1 C43 H43B 110.3 . . ?
C44 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
C45 C44 C43 104.8(4) . . ?
C45 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
C45 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
C44 C45 C46 104.4(4) . . ?
C44 C45 H45A 110.9 . . ?
C46 C45 H45A 110.9 . . ?
C44 C45 H45B 110.9 . . ?
C46 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?
O1 C46 C45 105.6(4) . . ?
O1 C46 H46A 110.6 . . ?
C45 C46 H46A 110.6 . . ?
O1 C46 H46B 110.6 . . ?
C45 C46 H46B 110.6 . . ?
H46A C46 H46B 108.7 . . ?
C9 N1 C13 121.1(2) . . ?
C9 N1 Na1 118.60(19) . . ?
C13 N1 Na1 120.16(18) . . ?
C7 N2 C1 117.4(2) . . ?
C7 N2 Na1 127.08(19) . . ?
C1 N2 Na1 115.40(18) . . ?
C7 N3 C6 124.7(3) . . ?
C7 N3 H3A 121(3) . . ?
C6 N3 H3A 114(3) . . ?
C11 N4 C25 122.9(3) . . ?
C37 N5 Na1 151.0(3) . . ?
C39 N7 Na1 159.0(3) . . ?
C41 N8 Na1 118.3(3) . . ?
N1 Na1 N7 172.59(11) . . ?
N1 Na1 N2 68.34(8) . . ?
N7 Na1 N2 116.63(11) . . ?
N1 Na1 N5 89.50(10) . . ?
N7 Na1 N5 85.24(11) . . ?
N2 Na1 N5 157.75(11) . . ?
N1 Na1 O1 101.32(9) . . ?
N7 Na1 O1 84.95(11) . . ?
N2 Na1 O1 84.39(9) . . ?
N5 Na1 O1 102.64(12) . . ?
N1 Na1 N8 92.47(10) . . ?
N7 Na1 N8 82.85(12) . . ?
N2 Na1 N8 84.01(11) . . ?
N5 Na1 N8 95.43(13) . . ?
O1 Na1 N8 157.24(11) . . ?
C46 O1 C43 103.2(3) . . ?
C46 O1 Na1 128.0(3) . . ?
C43 O1 Na1 119.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 C3 0.1(5) . . . . ?
C9 C1 C2 C3 179.5(3) . . . . ?
C1 C2 C3 C8 -0.1(5) . . . . ?
C8 C4 C5 C6 1.9(5) . . . . ?
C4 C5 C6 N3 -0.5(5) . . . . ?
C4 C5 C6 C11 178.8(3) . . . . ?
C2 C3 C8 C4 -179.4(3) . . . . ?
C2 C3 C8 C7 0.0(4) . . . . ?
C5 C4 C8 C3 177.6(3) . . . . ?
C5 C4 C8 C7 -1.8(5) . . . . ?
N2 C7 C8 C3 0.2(4) . . . . ?
N3 C7 C8 C3 -179.1(3) . . . . ?
N2 C7 C8 C4 179.7(3) . . . . ?
N3 C7 C8 C4 0.4(4) . . . . ?
C2 C1 C9 N1 -178.7(3) . . . . ?
N2 C1 C9 N1 0.7(4) . . . . ?
C2 C1 C9 C10 0.9(4) . . . . ?
N2 C1 C9 C10 -179.7(3) . . . . ?
C5 C6 C11 N4 -179.6(3) . . . . ?
N3 C6 C11 N4 -0.2(4) . . . . ?
C5 C6 C11 C12 0.2(5) . . . . ?
N3 C6 C11 C12 179.5(3) . . . . ?
C18 C13 C14 C15 2.6(4) . . . . ?
N1 C13 C14 C15 176.8(3) . . . . ?
C18 C13 C14 C19 -179.0(3) . . . . ?
N1 C13 C14 C19 -4.8(4) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C19 C14 C15 C16 -179.9(3) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 1.8(5) . . . . ?
C16 C17 C18 C13 -0.7(4) . . . . ?
C16 C17 C18 C22 -178.9(3) . . . . ?
C14 C13 C18 C17 -1.5(4) . . . . ?
N1 C13 C18 C17 -175.6(3) . . . . ?
C14 C13 C18 C22 176.6(3) . . . . ?
N1 C13 C18 C22 2.5(4) . . . . ?
C15 C14 C19 C20 -38.0(4) . . . . ?
C13 C14 C19 C20 143.7(3) . . . . ?
C15 C14 C19 C21 86.9(4) . . . . ?
C13 C14 C19 C21 -91.5(3) . . . . ?
C17 C18 C22 C23 69.4(4) . . . . ?
C13 C18 C22 C23 -108.7(3) . . . . ?
C17 C18 C22 C24 -54.0(4) . . . . ?
C13 C18 C22 C24 127.9(3) . . . . ?
N4 C25 C26 C27 -174.6(3) . . . . ?
C30 C25 C26 C27 -1.8(5) . . . . ?
N4 C25 C26 C31 6.5(5) . . . . ?
C30 C25 C26 C31 179.3(3) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C31 C26 C27 C28 179.8(3) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C25 -0.5(5) . . . . ?
C28 C29 C30 C34 177.4(3) . . . . ?
C26 C25 C30 C29 1.6(5) . . . . ?
N4 C25 C30 C29 174.3(3) . . . . ?
C26 C25 C30 C34 -176.4(3) . . . . ?
N4 C25 C30 C34 -3.7(4) . . . . ?
C27 C26 C31 C33 -86.9(4) . . . . ?
C25 C26 C31 C33 91.9(4) . . . . ?
C27 C26 C31 C32 38.0(5) . . . . ?
C25 C26 C31 C32 -143.3(4) . . . . ?
C29 C30 C34 C36 19.0(4) . . . . ?
C25 C30 C34 C36 -163.0(3) . . . . ?
C29 C30 C34 C35 -105.6(3) . . . . ?
C25 C30 C34 C35 72.4(4) . . . . ?
O1 C43 C44 C45 15.5(5) . . . . ?
C43 C44 C45 C46 8.2(5) . . . . ?
C44 C45 C46 O1 -29.8(5) . . . . ?
C1 C9 N1 C13 179.2(3) . . . . ?
C10 C9 N1 C13 -0.4(4) . . . . ?
C1 C9 N1 Na1 -5.1(4) . . . . ?
C10 C9 N1 Na1 175.3(2) . . . . ?
C14 C13 N1 C9 103.4(3) . . . . ?
C18 C13 N1 C9 -82.4(4) . . . . ?
C14 C13 N1 Na1 -72.3(3) . . . . ?
C18 C13 N1 Na1 101.9(3) . . . . ?
N3 C7 N2 C1 179.1(3) . . . . ?
C8 C7 N2 C1 -0.2(4) . . . . ?
N3 C7 N2 Na1 -4.7(4) . . . . ?
C8 C7 N2 Na1 176.1(2) . . . . ?
C2 C1 N2 C7 0.1(4) . . . . ?
C9 C1 N2 C7 -179.3(3) . . . . ?
C2 C1 N2 Na1 -176.7(2) . . . . ?
C9 C1 N2 Na1 3.9(3) . . . . ?
N2 C7 N3 C6 -178.3(3) . . . . ?
C8 C7 N3 C6 1.0(4) . . . . ?
C5 C6 N3 C7 -1.0(5) . . . . ?
C11 C6 N3 C7 179.6(3) . . . . ?
C6 C11 N4 C25 -176.3(3) . . . . ?
C12 C11 N4 C25 3.9(5) . . . . ?
C26 C25 N4 C11 -106.9(4) . . . . ?
C30 C25 N4 C11 80.3(4) . . . . ?
C45 C46 O1 C43 39.3(5) . . . . ?
C45 C46 O1 Na1 -105.3(4) . . . . ?
C44 C43 O1 C46 -34.2(4) . . . . ?
C44 C43 O1 Na1 114.3(3) . . . . ?

_refine_diff_density_max         1.196
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.066



_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_7-THF_AJ134neu
_database_code_depnum_ccdc_archive 'CCDC 2453332'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2025-05-22 deposited with the CCDC.	2025-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H66 Al I2 Li N4 O'
_chemical_formula_weight         978.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7760(11)
_cell_length_b                   12.1286(13)
_cell_length_c                   19.830(2)
_cell_angle_alpha                79.346(3)
_cell_angle_beta                 76.981(3)
_cell_angle_gamma                70.769(3)
_cell_volume                     2366.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    453
_cell_measurement_theta_min      2.045
_cell_measurement_theta_max      18.34

_exptl_crystal_description       coloumn
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   0.5528
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    1.383
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5528
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68401
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.062
_diffrn_reflns_theta_max         28.460
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11908
_reflns_number_gt                8233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+11.5161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11908
_refine_ls_number_parameters     508
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1485
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C5 C 0.3217(5) 0.5048(5) 1.0099(3) 0.0239(11) Uani 1 1 d . . . . .
H5 H 0.282214 0.535472 1.053064 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3231(5) 0.5790(4) 0.9481(3) 0.0213(10) Uani 1 1 d . . . . .
C7 C 0.4512(5) 0.4243(4) 0.8841(3) 0.0199(10) Uani 1 1 d . . . . .
C8 C 0.4425(5) 0.3389(5) 0.9446(3) 0.0234(11) Uani 1 1 d . . . . .
C9 C 0.6577(5) 0.2470(4) 0.7486(3) 0.0247(11) Uani 1 1 d . . . . .
C10 C 0.7367(6) 0.1263(5) 0.7280(3) 0.0290(12) Uani 1 1 d . . . . .
H10A H 0.721243 0.119928 0.682263 0.044 Uiso 1 1 calc R U . . .
H10B H 0.708061 0.066550 0.762714 0.044 Uiso 1 1 calc R U . . .
H10C H 0.831973 0.114064 0.725830 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2473(5) 0.7064(4) 0.9445(3) 0.0215(11) Uani 1 1 d . . . . .
C12 C 0.1985(6) 0.7633(5) 1.0104(3) 0.0266(12) Uani 1 1 d . . . . .
H12A H 0.270774 0.740327 1.037392 0.040 Uiso 1 1 calc R U . . .
H12B H 0.123024 0.737609 1.038065 0.040 Uiso 1 1 calc R U . . .
H12C H 0.169625 0.848957 0.998983 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7165(5) 0.3334(5) 0.6285(3) 0.0247(11) Uani 1 1 d . . . . .
C14 C 0.6321(6) 0.3168(5) 0.5881(3) 0.0277(12) Uani 1 1 d . . . . .
C15 C 0.6810(6) 0.3048(5) 0.5185(3) 0.0326(13) Uani 1 1 d . . . . .
H15 H 0.625749 0.292804 0.491066 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8077(6) 0.3096(5) 0.4874(3) 0.0350(14) Uani 1 1 d . . . . .
H16 H 0.838350 0.302289 0.439100 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8893(6) 0.3251(5) 0.5270(3) 0.0342(14) Uani 1 1 d . . . . .
H17 H 0.976471 0.328168 0.505486 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8469(6) 0.3365(5) 0.5979(3) 0.0295(12) Uani 1 1 d . . . . .
C19 C 0.4914(6) 0.3135(5) 0.6184(3) 0.0336(13) Uani 1 1 d . . . . .
H19 H 0.472466 0.326005 0.668607 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3886(6) 0.4103(6) 0.5817(4) 0.0381(15) Uani 1 1 d . . . . .
H20A H 0.404516 0.399090 0.532492 0.057 Uiso 1 1 calc R U . . .
H20B H 0.396660 0.487095 0.585386 0.057 Uiso 1 1 calc R U . . .
H20C H 0.298674 0.407057 0.603802 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4758(7) 0.1942(6) 0.6147(4) 0.0488(18) Uani 1 1 d . . . . .
H21A H 0.498705 0.178075 0.566023 0.073 Uiso 1 1 calc R U . . .
H21B H 0.383148 0.195298 0.633386 0.073 Uiso 1 1 calc R U . . .
H21C H 0.535478 0.132651 0.642208 0.073 Uiso 1 1 calc R U . . .
C22 C 0.9416(6) 0.3522(6) 0.6384(3) 0.0333(13) Uani 1 1 d . . . . .
H22 H 0.894438 0.359120 0.687719 0.040 Uiso 1 1 calc R U . . .
C23 C 0.9796(7) 0.4655(6) 0.6100(4) 0.0433(16) Uani 1 1 d . . . . .
H23A H 1.029304 0.459677 0.562216 0.065 Uiso 1 1 calc R U . . .
H23B H 1.035338 0.476422 0.639471 0.065 Uiso 1 1 calc R U . . .
H23C H 0.898339 0.532663 0.610101 0.065 Uiso 1 1 calc R U . . .
C24 C 1.0672(7) 0.2456(6) 0.6391(4) 0.0451(17) Uani 1 1 d . . . . .
H24A H 1.113787 0.235055 0.591104 0.068 Uiso 1 1 calc R U . . .
H24B H 1.041625 0.175010 0.660782 0.068 Uiso 1 1 calc R U . . .
H24C H 1.126338 0.258731 0.665690 0.068 Uiso 1 1 calc R U . . .
C25 C 0.1551(5) 0.8810(4) 0.8712(3) 0.0221(11) Uani 1 1 d . . . . .
C26 C 0.2299(5) 0.9574(5) 0.8359(3) 0.0242(11) Uani 1 1 d . . . . .
C27 C 0.1610(6) 1.0745(5) 0.8179(3) 0.0298(13) Uani 1 1 d . . . . .
H27 H 0.209295 1.127831 0.795074 0.036 Uiso 1 1 calc R U . . .
C28 C 0.0236(6) 1.1141(5) 0.8327(3) 0.0297(13) Uani 1 1 d . . . . .
H28 H -0.021644 1.194149 0.819332 0.036 Uiso 1 1 calc R U . . .
C29 C -0.0493(6) 1.0392(5) 0.8666(3) 0.0271(12) Uani 1 1 d . . . . .
H29 H -0.144045 1.068228 0.876261 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0142(5) 0.9217(4) 0.8869(3) 0.0239(11) Uani 1 1 d . . . . .
C31 C 0.3829(6) 0.9091(5) 0.8219(3) 0.0308(13) Uani 1 1 d . . . . .
H31 H 0.407493 0.825338 0.813116 0.037 Uiso 1 1 calc R U . . .
C32 C 0.4389(6) 0.9105(6) 0.8851(3) 0.0361(14) Uani 1 1 d . . . . .
H32A H 0.536532 0.880188 0.874981 0.054 Uiso 1 1 calc R U . . .
H32B H 0.404240 0.861011 0.924790 0.054 Uiso 1 1 calc R U . . .
H32C H 0.412083 0.991364 0.896406 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4451(7) 0.9759(6) 0.7576(4) 0.0431(16) Uani 1 1 d . . . . .
H33A H 0.404634 0.977139 0.717773 0.065 Uiso 1 1 calc R U . . .
H33B H 0.541460 0.936743 0.747215 0.065 Uiso 1 1 calc R U . . .
H33C H 0.429330 1.056696 0.766411 0.065 Uiso 1 1 calc R U . . .
C34 C -0.0687(5) 0.8384(5) 0.9213(3) 0.0290(12) Uani 1 1 d . . . . .
H34 H -0.006362 0.761514 0.937707 0.035 Uiso 1 1 calc R U . . .
C35 C -0.1378(6) 0.8162(6) 0.8681(4) 0.0407(16) Uani 1 1 d . . . . .
H35A H -0.199758 0.890463 0.851328 0.061 Uiso 1 1 calc R U . . .
H35B H -0.187322 0.760211 0.890021 0.061 Uiso 1 1 calc R U . . .
H35C H -0.070605 0.783717 0.828692 0.061 Uiso 1 1 calc R U . . .
C36 C -0.1699(6) 0.8864(6) 0.9850(4) 0.0396(15) Uani 1 1 d . . . . .
H36A H -0.235949 0.959157 0.969798 0.059 Uiso 1 1 calc R U . . .
H36B H -0.123188 0.902728 1.017285 0.059 Uiso 1 1 calc R U . . .
H36C H -0.215186 0.828024 1.008540 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1405(7) 0.5242(6) 0.7520(4) 0.0384(15) Uani 1 1 d . . . . .
H37A H 0.209676 0.534489 0.711159 0.046 Uiso 1 1 calc R U . . .
H37B H 0.051448 0.563391 0.738978 0.046 Uiso 1 1 calc R U . . .
C38 C 0.1583(9) 0.3954(6) 0.7759(4) 0.055(2) Uani 1 1 d . . . . .
H38A H 0.249225 0.347193 0.757108 0.066 Uiso 1 1 calc R U . . .
H38B H 0.092306 0.369440 0.760451 0.066 Uiso 1 1 calc R U . . .
C39 C 0.1363(8) 0.3844(6) 0.8544(4) 0.0494(18) Uani 1 1 d . . . . .
H39A H 0.219620 0.337602 0.871940 0.059 Uiso 1 1 calc R U . . .
H39B H 0.065742 0.346543 0.875623 0.059 Uiso 1 1 calc R U . . .
C40 C 0.0936(7) 0.5105(5) 0.8707(4) 0.0374(15) Uani 1 1 d . . . . .
H40A H -0.004902 0.543684 0.878669 0.045 Uiso 1 1 calc R U . . .
H40B H 0.126464 0.514935 0.912571 0.045 Uiso 1 1 calc R U . . .
C41 C 1.0995(11) -0.0958(8) 0.6732(7) 0.101(3) Uani 1 1 d . U . . .
H41A H 1.125778 -0.180975 0.686919 0.151 Uiso 1 1 calc R U . . .
H41B H 1.048748 -0.055481 0.713913 0.151 Uiso 1 1 calc R U . . .
H41C H 1.179572 -0.070680 0.654760 0.151 Uiso 1 1 calc R U . . .
C42 C 1.0128(9) -0.0648(7) 0.6171(6) 0.080(2) Uani 1 1 d . U . . .
H42A H 0.967666 0.021033 0.612091 0.096 Uiso 1 1 calc R U . . .
H42B H 1.070524 -0.085138 0.571916 0.096 Uiso 1 1 calc R U . . .
C43 C 0.9110(9) -0.1278(8) 0.6340(6) 0.085(2) Uani 1 1 d . U . . .
H43A H 0.853589 -0.108399 0.679416 0.101 Uiso 1 1 calc R U . . .
H43B H 0.955698 -0.213673 0.638039 0.101 Uiso 1 1 calc R U . . .
C44 C 0.8219(10) -0.0917(9) 0.5753(6) 0.090(2) Uani 1 1 d . U . . .
H44A H 0.772786 -0.006694 0.573611 0.108 Uiso 1 1 calc R U . . .
H44B H 0.880376 -0.105595 0.529478 0.108 Uiso 1 1 calc R U . . .
C45 C 0.7234(11) -0.1607(10) 0.5884(7) 0.094(3) Uani 1 1 d . U . . .
H45A H 0.772208 -0.245369 0.587119 0.113 Uiso 1 1 calc R U . . .
H45B H 0.667941 -0.150565 0.635310 0.113 Uiso 1 1 calc R U . . .
C46 C 0.6387(15) -0.1213(13) 0.5366(8) 0.132(4) Uani 1 1 d . U . . .
H46A H 0.631783 -0.189533 0.519569 0.198 Uiso 1 1 calc R U . . .
H46B H 0.676997 -0.072835 0.497627 0.198 Uiso 1 1 calc R U . . .
H46C H 0.549642 -0.074560 0.557267 0.198 Uiso 1 1 calc R U . . .
N1 N 0.5240(4) 0.3905(4) 0.8217(2) 0.0211(9) Uani 1 1 d . . . . .
C1 C 0.5843(5) 0.2681(4) 0.8132(3) 0.0224(11) Uani 1 1 d . . . . .
N2 N 0.3878(4) 0.5391(4) 0.8855(2) 0.0200(9) Uani 1 1 d . . . . .
C2 C 0.5657(5) 0.1840(4) 0.8718(3) 0.0229(11) Uani 1 1 d . . . . .
H2 H 0.601641 0.102612 0.866559 0.027 Uiso 1 1 calc R U . . .
N3 N 0.6692(4) 0.3457(4) 0.7013(2) 0.0238(10) Uani 1 1 d . . . . .
C3 C 0.4981(5) 0.2168(4) 0.9347(3) 0.0237(11) Uani 1 1 d . . . . .
H3 H 0.487370 0.158383 0.972836 0.028 Uiso 1 1 calc R U . . .
N4 N 0.2259(4) 0.7580(4) 0.8836(2) 0.0218(9) Uani 1 1 d . . . . .
C4 C 0.3796(5) 0.3835(5) 1.0077(3) 0.0262(12) Uani 1 1 d . . . . .
H4 H 0.375947 0.331171 1.049680 0.031 Uiso 1 1 calc R U . . .
Li1 Li 0.2856(9) 0.6448(7) 0.8119(5) 0.0211(18) Uani 1 1 d . . . . .
Al1 Al 0.59567(16) 0.47925(14) 0.74594(9) 0.0226(3) Uani 1 1 d . . . . .
I1 I 0.74452(4) 0.57166(4) 0.78544(2) 0.03503(12) Uani 1 1 d . . . . .
I2 I 0.44556(4) 0.65136(3) 0.67839(2) 0.03323(11) Uani 1 1 d . . . . .
O1 O 0.1533(4) 0.5726(4) 0.8099(2) 0.0336(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C5 C6 1.379(7) . ?
C5 C4 1.401(7) . ?
C6 N2 1.368(6) . ?
C6 C11 1.488(7) . ?
C6 Li1 2.752(10) . ?
C7 N2 1.336(6) . ?
C7 N1 1.362(7) . ?
C7 C8 1.440(7) . ?
C8 C4 1.395(8) . ?
C8 C3 1.435(7) . ?
C9 C1 1.365(8) . ?
C9 N3 1.399(7) . ?
C9 C10 1.509(7) . ?
C11 N4 1.285(7) . ?
C11 C12 1.499(7) . ?
C11 Li1 2.769(10) . ?
C13 C18 1.410(8) . ?
C13 C14 1.421(8) . ?
C13 N3 1.436(7) . ?
C14 C15 1.379(8) . ?
C14 C19 1.511(8) . ?
C15 C16 1.382(8) . ?
C16 C17 1.379(9) . ?
C17 C18 1.394(8) . ?
C18 C22 1.509(8) . ?
C19 C20 1.525(8) . ?
C19 C21 1.527(9) . ?
C22 C24 1.533(9) . ?
C22 C23 1.534(9) . ?
C25 C30 1.412(7) . ?
C25 C26 1.413(7) . ?
C25 N4 1.438(6) . ?
C26 C27 1.390(7) . ?
C26 C31 1.535(8) . ?
C27 C28 1.378(8) . ?
C28 C29 1.378(8) . ?
C29 C30 1.390(7) . ?
C30 C34 1.533(7) . ?
C31 C32 1.513(9) . ?
C31 C33 1.524(8) . ?
C34 C35 1.527(9) . ?
C34 C36 1.534(8) . ?
C37 O1 1.433(7) . ?
C37 C38 1.507(9) . ?
C38 C39 1.508(11) . ?
C39 C40 1.519(9) . ?
C40 O1 1.438(8) . ?
C41 C42 1.528(15) . ?
C42 C43 1.480(13) . ?
C43 C44 1.584(15) . ?
C44 C45 1.508(14) . ?
C45 C46 1.439(17) . ?
N1 C1 1.436(6) . ?
N1 Al1 1.854(5) . ?
C1 C2 1.422(7) . ?
N2 Li1 2.022(9) . ?
C2 C3 1.353(8) . ?
N3 Al1 1.845(5) . ?
N4 Li1 2.011(10) . ?
Li1 O1 1.914(9) . ?
Li1 I2 2.819(9) . ?
Al1 I2 2.5469(17) . ?
Al1 I1 2.5529(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C5 C4 118.8(5) . . ?
N2 C6 C5 122.3(5) . . ?
N2 C6 C11 115.4(5) . . ?
C5 C6 C11 122.3(5) . . ?
N2 C6 Li1 44.6(3) . . ?
C5 C6 Li1 152.8(4) . . ?
C11 C6 Li1 75.0(3) . . ?
N2 C7 N1 116.6(5) . . ?
N2 C7 C8 122.6(5) . . ?
N1 C7 C8 120.8(4) . . ?
C4 C8 C3 126.1(5) . . ?
C4 C8 C7 116.3(5) . . ?
C3 C8 C7 117.7(5) . . ?
C1 C9 N3 116.5(5) . . ?
C1 C9 C10 124.4(5) . . ?
N3 C9 C10 118.8(5) . . ?
N4 C11 C6 115.7(5) . . ?
N4 C11 C12 125.3(5) . . ?
C6 C11 C12 118.9(5) . . ?
N4 C11 Li1 42.2(3) . . ?
C6 C11 Li1 73.7(3) . . ?
C12 C11 Li1 166.0(4) . . ?
C18 C13 C14 120.5(5) . . ?
C18 C13 N3 119.8(5) . . ?
C14 C13 N3 119.7(5) . . ?
C15 C14 C13 118.2(5) . . ?
C15 C14 C19 119.2(5) . . ?
C13 C14 C19 122.5(5) . . ?
C14 C15 C16 122.0(6) . . ?
C17 C16 C15 119.4(6) . . ?
C16 C17 C18 121.6(6) . . ?
C17 C18 C13 118.3(6) . . ?
C17 C18 C22 118.9(5) . . ?
C13 C18 C22 122.8(5) . . ?
C14 C19 C20 111.9(5) . . ?
C14 C19 C21 111.2(5) . . ?
C20 C19 C21 109.4(5) . . ?
C18 C22 C24 111.6(5) . . ?
C18 C22 C23 111.3(5) . . ?
C24 C22 C23 110.5(5) . . ?
C30 C25 C26 121.1(5) . . ?
C30 C25 N4 120.9(5) . . ?
C26 C25 N4 117.7(5) . . ?
C27 C26 C25 118.1(5) . . ?
C27 C26 C31 123.0(5) . . ?
C25 C26 C31 118.8(5) . . ?
C28 C27 C26 120.9(5) . . ?
C27 C28 C29 121.0(5) . . ?
C28 C29 C30 120.7(5) . . ?
C29 C30 C25 118.2(5) . . ?
C29 C30 C34 119.9(5) . . ?
C25 C30 C34 121.7(5) . . ?
C32 C31 C33 110.7(5) . . ?
C32 C31 C26 110.7(5) . . ?
C33 C31 C26 112.0(5) . . ?
C35 C34 C30 110.1(5) . . ?
C35 C34 C36 111.4(5) . . ?
C30 C34 C36 111.3(5) . . ?
O1 C37 C38 106.0(6) . . ?
C37 C38 C39 105.2(6) . . ?
C38 C39 C40 104.2(6) . . ?
O1 C40 C39 104.7(5) . . ?
C43 C42 C41 112.0(10) . . ?
C42 C43 C44 110.5(9) . . ?
C45 C44 C43 111.8(10) . . ?
C46 C45 C44 110.5(12) . . ?
C7 N1 C1 120.6(4) . . ?
C7 N1 Al1 128.9(3) . . ?
C1 N1 Al1 108.9(3) . . ?
C9 C1 C2 127.5(5) . . ?
C9 C1 N1 114.4(5) . . ?
C2 C1 N1 118.0(5) . . ?
C7 N2 C6 118.8(4) . . ?
C7 N2 Li1 125.1(4) . . ?
C6 N2 Li1 107.0(4) . . ?
C3 C2 C1 121.7(5) . . ?
C9 N3 C13 119.5(4) . . ?
C9 N3 Al1 109.7(3) . . ?
C13 N3 Al1 130.2(4) . . ?
C2 C3 C8 120.7(5) . . ?
C11 N4 C25 122.5(5) . . ?
C11 N4 Li1 112.4(4) . . ?
C25 N4 Li1 124.7(4) . . ?
C8 C4 C5 120.6(5) . . ?
O1 Li1 N4 112.8(5) . . ?
O1 Li1 N2 103.9(4) . . ?
N4 Li1 N2 82.2(4) . . ?
O1 Li1 C6 101.3(4) . . ?
N4 Li1 C6 56.6(3) . . ?
N2 Li1 C6 28.4(2) . . ?
O1 Li1 C11 108.4(4) . . ?
N4 Li1 C11 25.4(2) . . ?
N2 Li1 C11 58.1(3) . . ?
C6 Li1 C11 31.27(18) . . ?
O1 Li1 I2 108.3(4) . . ?
N4 Li1 I2 131.0(4) . . ?
N2 Li1 I2 112.8(4) . . ?
C6 Li1 I2 137.5(3) . . ?
C11 Li1 I2 143.3(3) . . ?
N3 Al1 N1 88.6(2) . . ?
N3 Al1 I2 114.20(16) . . ?
N1 Al1 I2 121.04(15) . . ?
N3 Al1 I1 120.63(16) . . ?
N1 Al1 I1 109.24(15) . . ?
I2 Al1 I1 103.73(6) . . ?
Al1 I2 Li1 78.18(17) . . ?
C37 O1 C40 105.1(4) . . ?
C37 O1 Li1 126.5(5) . . ?
C40 O1 Li1 122.9(4) . . ?

_refine_diff_density_max         1.981
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.133



_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_6_AJ_MMAl
_database_code_depnum_ccdc_archive 'CCDC 2453338'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2025-05-22 deposited with the CCDC.	2025-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H52 Al2 I4 N4'
_chemical_formula_weight         1186.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   13.0968(12)
_cell_length_b                   18.6061(17)
_cell_length_c                   19.4818(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.332(2)
_cell_angle_gamma                90
_cell_volume                     4578.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2293
_cell_measurement_theta_min      1.939
_cell_measurement_theta_max      24.69

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   0.5743
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    2.794
_shelx_estimated_absorpt_T_min   0.568
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92167
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.540
_diffrn_reflns_theta_max         28.801
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11940
_reflns_number_gt                8355
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+20.0956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11940
_refine_ls_number_parameters     574
_refine_ls_number_restraints     423
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1457
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.7406(4) 0.5447(3) 0.2676(3) 0.0307(12) Uani 1 1 d . . . . .
C2 C 0.7682(4) 0.6036(3) 0.2324(4) 0.0341(13) Uani 1 1 d . . . . .
H2 H 0.830914 0.629721 0.253657 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7057(5) 0.6243(3) 0.1676(4) 0.0358(14) Uani 1 1 d . . . . .
H3 H 0.728240 0.661738 0.141905 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5417(5) 0.6030(4) 0.0706(4) 0.0385(15) Uani 1 1 d . . . . .
H4 H 0.564838 0.633846 0.038837 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4442(5) 0.5715(4) 0.0497(3) 0.0374(14) Uani 1 1 d . . . . .
H5 H 0.402018 0.577976 0.002278 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4057(4) 0.5300(3) 0.0969(3) 0.0313(12) Uani 1 1 d . . . . .
C7 C 0.5730(4) 0.5377(3) 0.1822(3) 0.0279(12) Uani 1 1 d . . . . .
C8 C 0.6079(4) 0.5900(3) 0.1390(3) 0.0316(13) Uani 1 1 d . . . . .
C9 C 0.8122(4) 0.5082(3) 0.3237(3) 0.0308(12) Uani 1 1 d . . . . .
C10 C 0.9118(5) 0.5414(4) 0.3683(4) 0.0425(16) Uani 1 1 d . . . . .
H10A H 0.972708 0.512349 0.365061 0.064 Uiso 1 1 calc R U . . .
H10B H 0.908709 0.543578 0.418002 0.064 Uiso 1 1 calc R U . . .
H10C H 0.919175 0.590170 0.351147 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2995(4) 0.5079(3) 0.0839(3) 0.0314(12) Uani 1 1 d . . . . .
C12 C 0.2229(5) 0.5127(4) 0.0124(4) 0.0457(18) Uani 1 1 d . . . . .
H12A H 0.259885 0.503667 -0.024389 0.069 Uiso 1 1 calc R U . . .
H12B H 0.191506 0.560889 0.005834 0.069 Uiso 1 1 calc R U . . .
H12C H 0.166960 0.476849 0.008713 0.069 Uiso 1 1 calc R U . . .
C13 C 0.8486(4) 0.3999(3) 0.3951(3) 0.0319(13) Uani 1 1 d . . . . .
C14 C 0.9290(4) 0.3550(3) 0.3850(4) 0.0358(14) Uani 1 1 d . . . . .
C15 C 0.9844(5) 0.3145(4) 0.4421(4) 0.0435(16) Uani 1 1 d . . . . .
H15 H 1.037924 0.282622 0.435946 0.052 Uiso 1 1 calc R U . . .
C16 C 0.9640(5) 0.3193(4) 0.5076(4) 0.0434(16) Uani 1 1 d . . . . .
H16 H 1.003343 0.291031 0.546176 0.052 Uiso 1 1 calc R U . . .
C17 C 0.8854(5) 0.3656(4) 0.5171(4) 0.0451(16) Uani 1 1 d . . . . .
H17 H 0.871837 0.369089 0.562527 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8269(5) 0.4066(4) 0.4614(4) 0.0391(14) Uani 1 1 d . . . . .
C19 C 0.9557(5) 0.3483(4) 0.3143(4) 0.0369(14) Uani 1 1 d . . . . .
H19 H 0.913098 0.385039 0.281451 0.044 Uiso 1 1 calc R U . . .
C20 C 1.0732(5) 0.3630(4) 0.3200(4) 0.0500(18) Uani 1 1 d . . . . .
H20A H 1.084193 0.364792 0.272192 0.075 Uiso 1 1 calc R U . . .
H20B H 1.116533 0.324454 0.347396 0.075 Uiso 1 1 calc R U . . .
H20C H 1.093793 0.409065 0.344050 0.075 Uiso 1 1 calc R U . . .
C21 C 0.9237(6) 0.2738(4) 0.2811(4) 0.0479(17) Uani 1 1 d . . . . .
H21A H 0.848211 0.265745 0.276406 0.072 Uiso 1 1 calc R U . . .
H21B H 0.965307 0.236657 0.311802 0.072 Uiso 1 1 calc R U . . .
H21C H 0.937213 0.271708 0.234039 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7440(5) 0.4587(5) 0.4745(4) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.710221 0.483569 0.428611 0.063 Uiso 1 1 calc R U . . .
C23 C 0.7934(7) 0.5157(5) 0.5291(4) 0.058(2) Uani 1 1 d . . . . .
H23A H 0.850804 0.539828 0.514499 0.088 Uiso 1 1 calc R U . . .
H23B H 0.821878 0.492969 0.575640 0.088 Uiso 1 1 calc R U . . .
H23C H 0.739494 0.551082 0.532454 0.088 Uiso 1 1 calc R U . . .
C24 C 0.6565(6) 0.4186(6) 0.4989(5) 0.073(3) Uani 1 1 d . . . . .
H24A H 0.599953 0.452387 0.500929 0.110 Uiso 1 1 calc R U . . .
H24B H 0.686518 0.397894 0.546140 0.110 Uiso 1 1 calc R U . . .
H24C H 0.627499 0.380155 0.464962 0.110 Uiso 1 1 calc R U . . .
C25 C 0.1731(4) 0.4448(3) 0.1330(3) 0.0303(13) Uani 1 1 d . . . . .
C26 C 0.1726(5) 0.3720(4) 0.1149(4) 0.0379(14) Uani 1 1 d . . . . .
C27 C 0.0796(5) 0.3329(4) 0.1072(4) 0.0446(16) Uani 1 1 d . . . . .
H27 H 0.077632 0.283482 0.094735 0.054 Uiso 1 1 calc R U . . .
C28 C -0.0103(5) 0.3659(4) 0.1176(4) 0.0433(16) Uani 1 1 d . . . . .
H28 H -0.073509 0.338973 0.112200 0.052 Uiso 1 1 calc R U . . .
C29 C -0.0082(5) 0.4375(4) 0.1356(4) 0.0409(16) Uani 1 1 d . . . . .
H29 H -0.070140 0.459081 0.142929 0.049 Uiso 1 1 calc R U . . .
C30 C 0.0830(4) 0.4792(3) 0.1434(3) 0.0332(13) Uani 1 1 d . . . . .
C32 C 0.3048(6) 0.2704(4) 0.1526(4) 0.0490(16) Uani 1 1 d . U . . .
H32A H 0.319188 0.290482 0.200736 0.073 Uiso 0.62(6) 1 calc R U P A 1
H32B H 0.369369 0.248349 0.145858 0.073 Uiso 0.62(6) 1 calc R U P A 1
H32C H 0.249094 0.233889 0.146308 0.073 Uiso 0.62(6) 1 calc R U P A 1
H32D H 0.263056 0.226930 0.136448 0.073 Uiso 0.38(6) 1 calc R U P A 1
H32E H 0.294727 0.285554 0.198571 0.073 Uiso 0.38(6) 1 calc R U P A 1
H32F H 0.379868 0.260237 0.157883 0.073 Uiso 0.38(6) 1 calc R U P A 1
C34 C 0.0819(5) 0.5578(4) 0.1623(4) 0.0415(15) Uani 1 1 d . . . . .
H34 H 0.149877 0.579728 0.158518 0.050 Uiso 1 1 calc R U . . .
C35 C 0.0746(6) 0.5674(5) 0.2388(4) 0.055(2) Uani 1 1 d . . . . .
H35A H 0.083268 0.618377 0.251801 0.083 Uiso 1 1 calc R U . . .
H35B H 0.130611 0.539395 0.270978 0.083 Uiso 1 1 calc R U . . .
H35C H 0.005372 0.550711 0.242547 0.083 Uiso 1 1 calc R U . . .
C36 C -0.0096(5) 0.5985(4) 0.1116(4) 0.0510(18) Uani 1 1 d . . . . .
H36A H -0.006811 0.590790 0.062334 0.077 Uiso 1 1 calc R U . . .
H36B H -0.003144 0.649957 0.122559 0.077 Uiso 1 1 calc R U . . .
H36C H -0.077207 0.580681 0.117434 0.077 Uiso 1 1 calc R U . . .
N1 N 0.6413(3) 0.5097(3) 0.2407(2) 0.0268(10) Uani 1 1 d . . . . .
N2 N 0.4719(3) 0.5139(2) 0.1656(2) 0.0227(9) Uani 1 1 d . . . . .
N3 N 0.7849(3) 0.4403(3) 0.3356(3) 0.0297(10) Uani 1 1 d . . . . .
N4 N 0.2707(3) 0.4845(3) 0.1415(3) 0.0291(10) Uani 1 1 d . . . . .
Al1 Al 0.66848(12) 0.40967(10) 0.26355(9) 0.0272(4) Uani 1 1 d . . . . .
Al2 Al 0.37468(13) 0.51045(10) 0.22394(10) 0.0298(4) Uani 1 1 d . . . . .
I1 I 0.37147(3) 0.43368(3) 0.32642(2) 0.04503(13) Uani 1 1 d . . . . .
I2 I 0.36625(4) 0.64050(3) 0.25906(3) 0.05013(14) Uani 1 1 d . . . . .
I3 I 0.59251(3) 0.30194(2) 0.30894(2) 0.03890(12) Uani 1 1 d . . . . .
I4 I 0.69563(3) 0.36928(2) 0.14555(2) 0.04114(12) Uani 1 1 d . . . . .
C31 C 0.2667(18) 0.3331(13) 0.0955(13) 0.040(3) Uani 0.62(6) 1 d . U P A 1
H31 H 0.326048 0.368198 0.100849 0.049 Uiso 0.62(6) 1 calc R U P A 1
C33 C 0.2382(19) 0.3037(14) 0.0186(12) 0.047(4) Uani 0.62(6) 1 d . U P A 1
H33A H 0.220421 0.343857 -0.015020 0.071 Uiso 0.62(6) 1 calc R U P A 1
H33B H 0.177385 0.271307 0.011510 0.071 Uiso 0.62(6) 1 calc R U P A 1
H33C H 0.298905 0.277451 0.010610 0.071 Uiso 0.62(6) 1 calc R U P A 1
C31A C 0.274(3) 0.336(2) 0.113(2) 0.041(3) Uani 0.38(6) 1 d . U P A 2
H31A H 0.332019 0.371671 0.130975 0.049 Uiso 0.38(6) 1 calc R U P A 2
C33A C 0.267(3) 0.321(2) 0.036(2) 0.048(5) Uani 0.38(6) 1 d . U P A 2
H33D H 0.334976 0.302825 0.031583 0.072 Uiso 0.38(6) 1 calc R U P A 2
H33E H 0.250240 0.366238 0.008652 0.072 Uiso 0.38(6) 1 calc R U P A 2
H33F H 0.211268 0.286005 0.017146 0.072 Uiso 0.38(6) 1 calc R U P A 2
C1_1 C 0.3133(16) 0.3328(11) 0.6134(9) 0.070(6) Uani 0.542(11) 1 d D U P B 1
H1A_1 H 0.255504 0.367901 0.601922 0.106 Uiso 0.542(11) 1 calc R U P B 1
H1B_1 H 0.379582 0.357183 0.637086 0.106 Uiso 0.542(11) 1 calc R U P B 1
H1C_1 H 0.297748 0.295889 0.645037 0.106 Uiso 0.542(11) 1 calc R U P B 1
C2_1 C 0.3243(9) 0.2980(6) 0.5456(6) 0.046(3) Uani 0.542(11) 1 d D U P B 1
C3_1 C 0.2495(11) 0.2496(9) 0.5085(8) 0.051(4) Uani 0.542(11) 1 d D U P B 1
H3_1 H 0.191790 0.236775 0.527045 0.062 Uiso 0.542(11) 1 calc R U P B 1
C4_1 C 0.2568(10) 0.2196(9) 0.4453(8) 0.058(4) Uani 0.542(11) 1 d D U P B 1
H4_1 H 0.203147 0.188257 0.419251 0.069 Uiso 0.542(11) 1 calc R U P B 1
C5_1 C 0.3435(11) 0.2361(10) 0.4205(10) 0.050(4) Uani 0.542(11) 1 d D U P B 1
H5_1 H 0.352135 0.214233 0.378259 0.061 Uiso 0.542(11) 1 calc R U P B 1
C6_1 C 0.4165(9) 0.2838(7) 0.4570(7) 0.051(3) Uani 0.542(11) 1 d D U P B 1
H6_1 H 0.473285 0.297655 0.438005 0.061 Uiso 0.542(11) 1 calc R U P B 1
C7_1 C 0.4102(13) 0.3123(11) 0.5207(8) 0.054(4) Uani 0.542(11) 1 d D U P B 1
H7_1 H 0.465501 0.342028 0.547454 0.065 Uiso 0.542(11) 1 calc R U P B 1
C1_2 C 0.305(2) 0.2335(14) 0.4146(12) 0.083(9) Uani 0.458(11) 1 d D U P B 2
H1A_2 H 0.233279 0.213517 0.405734 0.124 Uiso 0.458(11) 1 calc R U P B 2
H1B_2 H 0.356238 0.194152 0.420467 0.124 Uiso 0.458(11) 1 calc R U P B 2
H1C_2 H 0.309450 0.263542 0.374258 0.124 Uiso 0.458(11) 1 calc R U P B 2
C2_2 C 0.3289(10) 0.2785(7) 0.4817(7) 0.052(4) Uani 0.458(11) 1 d D U P B 2
C3_2 C 0.2644(15) 0.2749(11) 0.5270(9) 0.057(5) Uani 0.458(11) 1 d D U P B 2
H3_2 H 0.204609 0.243902 0.516229 0.069 Uiso 0.458(11) 1 calc R U P B 2
C4_2 C 0.2862(14) 0.3159(11) 0.5879(9) 0.054(4) Uani 0.458(11) 1 d D U P B 2
H4_2 H 0.241539 0.313057 0.619139 0.065 Uiso 0.458(11) 1 calc R U P B 2
C5_2 C 0.3721(11) 0.3610(9) 0.6037(8) 0.056(4) Uani 0.458(11) 1 d D U P B 2
H5_2 H 0.387163 0.389507 0.645607 0.067 Uiso 0.458(11) 1 calc R U P B 2
C6_2 C 0.4358(12) 0.3644(9) 0.5584(8) 0.056(4) Uani 0.458(11) 1 d D U P B 2
H6_2 H 0.495002 0.395860 0.568847 0.067 Uiso 0.458(11) 1 calc R U P B 2
C7_2 C 0.4151(14) 0.3230(11) 0.4982(9) 0.052(5) Uani 0.458(11) 1 d D U P B 2
H7_2 H 0.460970 0.325194 0.467742 0.063 Uiso 0.458(11) 1 calc R U P B 2


_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 C2 1.389(8) . ?
C1 C9 1.412(9) . ?
C1 N1 1.426(7) . ?
C2 C3 1.366(9) . ?
C2 H2 0.9500 . ?
C3 C8 1.408(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(9) . ?
C4 C8 1.405(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.408(8) . ?
C6 N2 1.420(7) . ?
C7 N2 1.352(6) . ?
C7 N1 1.353(7) . ?
C7 C8 1.438(8) . ?
C9 N3 1.350(8) . ?
C9 C10 1.496(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N4 1.346(7) . ?
C11 C12 1.489(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.397(8) . ?
C13 C18 1.401(9) . ?
C13 N3 1.446(8) . ?
C14 C15 1.380(9) . ?
C14 C19 1.513(9) . ?
C15 C16 1.373(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(9) . ?
C17 H17 0.9500 . ?
C18 C22 1.527(9) . ?
C19 C20 1.538(8) . ?
C19 C21 1.539(10) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.520(12) . ?
C22 C24 1.543(12) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(9) . ?
C25 C30 1.402(8) . ?
C25 N4 1.448(7) . ?
C26 C27 1.392(9) . ?
C26 C31A 1.49(4) . ?
C26 C31 1.56(2) . ?
C27 C28 1.390(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(8) . ?
C29 H29 0.9500 . ?
C30 C34 1.510(10) . ?
C32 C31A 1.44(4) . ?
C32 C31 1.60(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C34 C35 1.528(10) . ?
C34 C36 1.536(9) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 Al1 1.925(5) . ?
N2 Al2 1.920(4) . ?
N3 Al1 1.868(5) . ?
N4 Al2 1.874(5) . ?
Al1 I3 2.5010(17) . ?
Al1 I4 2.5313(18) . ?
Al2 I1 2.4642(18) . ?
Al2 I2 2.5248(19) . ?
C31 C33 1.544(19) . ?
C31 H31 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31A C33A 1.51(3) . ?
C31A H31A 1.0000 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C1_1 C2_1 1.512(19) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C7_1 1.363(12) . ?
C2_1 C3_1 1.385(12) . ?
C3_1 C4_1 1.378(12) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.382(13) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.359(12) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.373(12) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C1_2 C2_2 1.51(2) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C7_2 1.369(12) . ?
C2_2 C3_2 1.376(12) . ?
C3_2 C4_2 1.376(13) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.371(13) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.366(13) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.369(13) . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 123.7(5) . . ?
C2 C1 N1 120.7(5) . . ?
C9 C1 N1 114.8(5) . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C8 119.9(6) . . ?
C2 C3 H3 120.0 . . ?
C8 C3 H3 120.0 . . ?
C5 C4 C8 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C8 C4 H4 119.9 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C11 123.7(6) . . ?
C5 C6 N2 120.1(5) . . ?
C11 C6 N2 115.8(5) . . ?
N2 C7 N1 117.6(5) . . ?
N2 C7 C8 121.6(5) . . ?
N1 C7 C8 120.8(5) . . ?
C4 C8 C3 124.5(5) . . ?
C4 C8 C7 117.4(5) . . ?
C3 C8 C7 118.1(6) . . ?
N3 C9 C1 115.6(5) . . ?
N3 C9 C10 121.1(6) . . ?
C1 C9 C10 123.3(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C6 115.2(5) . . ?
N4 C11 C12 122.1(5) . . ?
C6 C11 C12 122.7(5) . . ?
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 . . ?
C14 C13 C18 121.7(6) . . ?
C14 C13 N3 119.7(5) . . ?
C18 C13 N3 118.6(5) . . ?
C15 C14 C13 118.0(6) . . ?
C15 C14 C19 119.3(6) . . ?
C13 C14 C19 122.7(6) . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.7(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.9(7) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 118.1(6) . . ?
C17 C18 C22 119.4(6) . . ?
C13 C18 C22 122.5(6) . . ?
C14 C19 C20 112.8(6) . . ?
C14 C19 C21 110.8(5) . . ?
C20 C19 C21 110.2(5) . . ?
C14 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 111.7(6) . . ?
C23 C22 C24 109.6(6) . . ?
C18 C22 C24 111.2(7) . . ?
C23 C22 H22 108.0 . . ?
C18 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 122.1(5) . . ?
C26 C25 N4 117.9(5) . . ?
C30 C25 N4 120.0(6) . . ?
C27 C26 C25 118.6(6) . . ?
C27 C26 C31A 121.3(17) . . ?
C25 C26 C31A 119.6(17) . . ?
C27 C26 C31 117.1(11) . . ?
C25 C26 C31 124.1(10) . . ?
C28 C27 C26 120.3(7) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.3(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 121.6(6) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 117.2(6) . . ?
C29 C30 C34 120.0(5) . . ?
C25 C30 C34 122.7(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32D 109.5 . . ?
H32A C32 H32D 124.9 . . ?
H32B C32 H32D 92.2 . . ?
H32C C32 H32D 19.1 . . ?
C31 C32 H32E 109.5 . . ?
H32A C32 H32E 19.1 . . ?
H32B C32 H32E 124.9 . . ?
H32C C32 H32E 92.2 . . ?
H32D C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32A C32 H32F 92.2 . . ?
H32B C32 H32F 19.1 . . ?
H32C C32 H32F 124.9 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C30 C34 C35 111.0(6) . . ?
C30 C34 C36 112.1(6) . . ?
C35 C34 C36 109.3(6) . . ?
C30 C34 H34 108.1 . . ?
C35 C34 H34 108.1 . . ?
C36 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 N1 C1 118.0(5) . . ?
C7 N1 Al1 127.5(4) . . ?
C1 N1 Al1 105.2(4) . . ?
C7 N2 C6 118.1(4) . . ?
C7 N2 Al2 129.1(4) . . ?
C6 N2 Al2 103.3(3) . . ?
C9 N3 C13 120.1(5) . . ?
C9 N3 Al1 110.9(4) . . ?
C13 N3 Al1 128.8(4) . . ?
C11 N4 C25 120.2(5) . . ?
C11 N4 Al2 109.3(4) . . ?
C25 N4 Al2 130.4(4) . . ?
N3 Al1 N1 86.7(2) . . ?
N3 Al1 I3 107.52(17) . . ?
N1 Al1 I3 142.20(14) . . ?
N3 Al1 I4 119.36(15) . . ?
N1 Al1 I4 97.97(15) . . ?
I3 Al1 I4 104.34(7) . . ?
N4 Al2 N2 86.9(2) . . ?
N4 Al2 I1 112.41(16) . . ?
N2 Al2 I1 130.94(15) . . ?
N4 Al2 I2 113.89(17) . . ?
N2 Al2 I2 102.25(16) . . ?
I1 Al2 I2 108.94(7) . . ?
C33 C31 C26 113.3(14) . . ?
C33 C31 C32 111.6(15) . . ?
C26 C31 C32 106.9(14) . . ?
C33 C31 H31 108.3 . . ?
C26 C31 H31 108.3 . . ?
C32 C31 H31 108.3 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C31A C26 120(3) . . ?
C32 C31A C33A 108(2) . . ?
C26 C31A C33A 106(2) . . ?
C32 C31A H31A 107.3 . . ?
C26 C31A H31A 107.3 . . ?
C33A C31A H31A 107.3 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C7_1 C2_1 C3_1 118.6(10) . . ?
C7_1 C2_1 C1_1 120.3(12) . . ?
C3_1 C2_1 C1_1 121.1(12) . . ?
C4_1 C3_1 C2_1 121.5(11) . . ?
C4_1 C3_1 H3_1 119.3 . . ?
C2_1 C3_1 H3_1 119.3 . . ?
C3_1 C4_1 C5_1 118.7(11) . . ?
C3_1 C4_1 H4_1 120.6 . . ?
C5_1 C4_1 H4_1 120.6 . . ?
C6_1 C5_1 C4_1 119.4(12) . . ?
C6_1 C5_1 H5_1 120.3 . . ?
C4_1 C5_1 H5_1 120.3 . . ?
C5_1 C6_1 C7_1 121.6(11) . . ?
C5_1 C6_1 H6_1 119.2 . . ?
C7_1 C6_1 H6_1 119.2 . . ?
C2_1 C7_1 C6_1 119.9(11) . . ?
C2_1 C7_1 H7_1 120.1 . . ?
C6_1 C7_1 H7_1 120.1 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C7_2 C2_2 C3_2 119.1(12) . . ?
C7_2 C2_2 C1_2 120.6(14) . . ?
C3_2 C2_2 C1_2 120.3(14) . . ?
C2_2 C3_2 C4_2 120.3(14) . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C5_2 C4_2 C3_2 120.2(13) . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C3_2 C4_2 H4_2 119.9 . . ?
C6_2 C5_2 C4_2 119.3(13) . . ?
C6_2 C5_2 H5_2 120.4 . . ?
C4_2 C5_2 H5_2 120.4 . . ?
C5_2 C6_2 C7_2 120.7(13) . . ?
C5_2 C6_2 H6_2 119.6 . . ?
C7_2 C6_2 H6_2 119.6 . . ?
C2_2 C7_2 C6_2 120.4(13) . . ?
C2_2 C7_2 H7_2 119.8 . . ?
C6_2 C7_2 H7_2 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C3 162.1(6) . . . . ?
N1 C1 C2 C3 -7.0(8) . . . . ?
C1 C2 C3 C8 5.8(9) . . . . ?
C8 C4 C5 C6 4.4(10) . . . . ?
C4 C5 C6 C11 167.1(6) . . . . ?
C4 C5 C6 N2 -6.4(10) . . . . ?
C5 C4 C8 C3 -174.5(6) . . . . ?
C5 C4 C8 C7 5.7(9) . . . . ?
C2 C3 C8 C4 -174.7(6) . . . . ?
C2 C3 C8 C7 5.0(9) . . . . ?
N2 C7 C8 C4 -14.7(8) . . . . ?
N1 C7 C8 C4 164.3(5) . . . . ?
N2 C7 C8 C3 165.6(5) . . . . ?
N1 C7 C8 C3 -15.5(8) . . . . ?
C2 C1 C9 N3 -158.6(5) . . . . ?
N1 C1 C9 N3 11.1(7) . . . . ?
C2 C1 C9 C10 22.0(9) . . . . ?
N1 C1 C9 C10 -168.3(5) . . . . ?
C5 C6 C11 N4 -163.8(6) . . . . ?
N2 C6 C11 N4 10.0(8) . . . . ?
C5 C6 C11 C12 13.7(10) . . . . ?
N2 C6 C11 C12 -172.5(6) . . . . ?
C18 C13 C14 C15 2.7(9) . . . . ?
N3 C13 C14 C15 -176.7(6) . . . . ?
C18 C13 C14 C19 -178.5(6) . . . . ?
N3 C13 C14 C19 2.1(9) . . . . ?
C13 C14 C15 C16 -1.9(10) . . . . ?
C19 C14 C15 C16 179.3(6) . . . . ?
C14 C15 C16 C17 0.3(11) . . . . ?
C15 C16 C17 C18 0.5(11) . . . . ?
C16 C17 C18 C13 0.3(10) . . . . ?
C16 C17 C18 C22 -177.9(7) . . . . ?
C14 C13 C18 C17 -1.9(10) . . . . ?
N3 C13 C18 C17 177.5(6) . . . . ?
C14 C13 C18 C22 176.1(7) . . . . ?
N3 C13 C18 C22 -4.4(10) . . . . ?
C15 C14 C19 C20 -55.7(8) . . . . ?
C13 C14 C19 C20 125.5(7) . . . . ?
C15 C14 C19 C21 68.4(8) . . . . ?
C13 C14 C19 C21 -110.3(7) . . . . ?
C17 C18 C22 C23 61.0(9) . . . . ?
C13 C18 C22 C23 -117.0(7) . . . . ?
C17 C18 C22 C24 -61.8(9) . . . . ?
C13 C18 C22 C24 120.1(7) . . . . ?
C30 C25 C26 C27 -0.1(9) . . . . ?
N4 C25 C26 C27 179.5(6) . . . . ?
C30 C25 C26 C31A -172.4(17) . . . . ?
N4 C25 C26 C31A 7.2(18) . . . . ?
C30 C25 C26 C31 173.7(12) . . . . ?
N4 C25 C26 C31 -6.7(13) . . . . ?
C25 C26 C27 C28 -0.2(10) . . . . ?
C31A C26 C27 C28 171.9(17) . . . . ?
C31 C26 C27 C28 -174.5(11) . . . . ?
C26 C27 C28 C29 0.0(11) . . . . ?
C27 C28 C29 C30 0.6(10) . . . . ?
C28 C29 C30 C25 -0.9(9) . . . . ?
C28 C29 C30 C34 179.2(6) . . . . ?
C26 C25 C30 C29 0.6(9) . . . . ?
N4 C25 C30 C29 -178.9(5) . . . . ?
C26 C25 C30 C34 -179.5(6) . . . . ?
N4 C25 C30 C34 1.0(9) . . . . ?
C29 C30 C34 C35 69.7(8) . . . . ?
C25 C30 C34 C35 -110.2(7) . . . . ?
C29 C30 C34 C36 -52.9(8) . . . . ?
C25 C30 C34 C36 127.2(6) . . . . ?
N2 C7 N1 C1 -166.7(5) . . . . ?
C8 C7 N1 C1 14.4(8) . . . . ?
N2 C7 N1 Al1 52.0(6) . . . . ?
C8 C7 N1 Al1 -127.0(5) . . . . ?
C2 C1 N1 C7 -3.3(8) . . . . ?
C9 C1 N1 C7 -173.3(5) . . . . ?
C2 C1 N1 Al1 145.8(5) . . . . ?
C9 C1 N1 Al1 -24.2(6) . . . . ?
N1 C7 N2 C6 -166.2(5) . . . . ?
C8 C7 N2 C6 12.7(8) . . . . ?
N1 C7 N2 Al2 53.6(7) . . . . ?
C8 C7 N2 Al2 -127.5(5) . . . . ?
C5 C6 N2 C7 -2.2(8) . . . . ?
C11 C6 N2 C7 -176.2(5) . . . . ?
C5 C6 N2 Al2 147.1(5) . . . . ?
C11 C6 N2 Al2 -26.9(6) . . . . ?
C1 C9 N3 C13 -175.5(5) . . . . ?
C10 C9 N3 C13 4.0(8) . . . . ?
C1 C9 N3 Al1 9.0(6) . . . . ?
C10 C9 N3 Al1 -171.6(4) . . . . ?
C14 C13 N3 C9 -93.3(7) . . . . ?
C18 C13 N3 C9 87.3(7) . . . . ?
C14 C13 N3 Al1 81.3(6) . . . . ?
C18 C13 N3 Al1 -98.1(6) . . . . ?
C6 C11 N4 C25 -165.2(5) . . . . ?
C12 C11 N4 C25 17.3(9) . . . . ?
C6 C11 N4 Al2 13.6(7) . . . . ?
C12 C11 N4 Al2 -163.9(5) . . . . ?
C26 C25 N4 C11 78.7(7) . . . . ?
C30 C25 N4 C11 -101.7(7) . . . . ?
C26 C25 N4 Al2 -99.9(6) . . . . ?
C30 C25 N4 Al2 79.7(7) . . . . ?
C9 N3 Al1 N1 -18.7(4) . . . . ?
C13 N3 Al1 N1 166.3(5) . . . . ?
C9 N3 Al1 I3 -163.0(3) . . . . ?
C13 N3 Al1 I3 22.0(5) . . . . ?
C9 N3 Al1 I4 78.6(4) . . . . ?
C13 N3 Al1 I4 -96.4(5) . . . . ?
C11 N4 Al2 N2 -23.8(4) . . . . ?
C25 N4 Al2 N2 154.9(5) . . . . ?
C11 N4 Al2 I1 -157.2(3) . . . . ?
C25 N4 Al2 I1 21.4(5) . . . . ?
C11 N4 Al2 I2 78.2(4) . . . . ?
C25 N4 Al2 I2 -103.1(5) . . . . ?
C27 C26 C31 C33 57(2) . . . . ?
C25 C26 C31 C33 -117.3(15) . . . . ?
C27 C26 C31 C32 -66.8(17) . . . . ?
C25 C26 C31 C32 119.3(12) . . . . ?
C27 C26 C31A C32 -45(4) . . . . ?
C25 C26 C31A C32 128(2) . . . . ?
C27 C26 C31A C33A 78(3) . . . . ?
C25 C26 C31A C33A -110(2) . . . . ?
C7_1 C2_1 C3_1 C4_1 -4(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 177.5(14) . . . . ?
C2_1 C3_1 C4_1 C5_1 3(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -3(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 5(3) . . . . ?
C3_1 C2_1 C7_1 C6_1 5(2) . . . . ?
C1_1 C2_1 C7_1 C6_1 -176.2(14) . . . . ?
C5_1 C6_1 C7_1 C2_1 -6(3) . . . . ?
C7_2 C2_2 C3_2 C4_2 0(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 -179.9(16) . . . . ?
C2_2 C3_2 C4_2 C5_2 0(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 0(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 -1(3) . . . . ?
C3_2 C2_2 C7_2 C6_2 -1(3) . . . . ?
C1_2 C2_2 C7_2 C6_2 179.1(16) . . . . ?
C5_2 C6_2 C7_2 C2_2 1(3) . . . . ?

_refine_diff_density_max         2.000
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.161



_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_2a_mo_AJ177_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2453364'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer '
;University Tuebingen
Germany
;
_audit_update_record             
;
2025-05-22 deposited with the CCDC.	2025-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92.50 H130 Li4 N8 O4.50'
_chemical_formula_weight         1453.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9742(5)
_cell_length_b                   16.4013(6)
_cell_length_c                   20.6341(7)
_cell_angle_alpha                72.6080(10)
_cell_angle_beta                 77.5390(10)
_cell_angle_gamma                79.4290(10)
_cell_volume                     4370.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      2.163
_cell_measurement_theta_max      23.28

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_F_000             1578
_exptl_transmission_factor_min   0.5211
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.880
_exptl_crystal_size_mid          0.653
_exptl_crystal_size_min          0.286
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            163636
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.442
_diffrn_reflns_theta_max         28.664
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22411
_reflns_number_gt                16232
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_vrf_PLAT097_2a_mo_AJ177_0m_a    
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.05 eA-3  
RESPONSE: Bad crystal quality, Residual Density near disordered solvent.

;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0993P)²+3.1955P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22411
_refine_ls_number_parameters     1237
_refine_ls_number_restraints     780
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2077
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.04389(12) 0.60727(11) 0.31721(9) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.09638(14) 0.53243(12) 0.35049(11) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.072703 0.478813 0.359099 0.038 Uiso 1 1 calc R U . . .
C3 C 0.18409(14) 0.53466(12) 0.37170(11) 0.0321(4) Uani 1 1 d . . . . .
H3 H 0.217826 0.483219 0.396939 0.038 Uiso 1 1 calc R U . . .
C4 C 0.31130(13) 0.62423(12) 0.37201(9) 0.0265(4) Uani 1 1 d . . . . .
H4 H 0.349778 0.576383 0.397521 0.032 Uiso 1 1 calc R U . . .
C5 C 0.34254(13) 0.70475(12) 0.35096(9) 0.0253(4) Uani 1 1 d . . . . .
H5 H 0.401934 0.711884 0.362801 0.030 Uiso 1 1 calc R U . . .
C6 C 0.28819(12) 0.77550(11) 0.31267(9) 0.0223(3) Uani 1 1 d . . . . .
C7 C 0.16659(11) 0.68925(10) 0.31762(8) 0.0179(3) Uani 1 1 d . . . . .
C8 C 0.22202(12) 0.61278(11) 0.35566(9) 0.0233(3) Uani 1 1 d . . . . .
C9 C -0.05383(13) 0.60787(11) 0.30437(9) 0.0232(3) Uani 1 1 d . . . . .
C10 C -0.07873(15) 0.52464(13) 0.29818(14) 0.0387(5) Uani 1 1 d . . . . .
H10A H -0.137263 0.536850 0.276201 0.058 Uiso 1 1 calc R U . . .
H10B H -0.092204 0.484848 0.344193 0.058 Uiso 1 1 calc R U . . .
H10C H -0.022828 0.498427 0.270135 0.058 Uiso 1 1 calc R U . . .
C11 C 0.31492(13) 0.86063(12) 0.29140(10) 0.0250(4) Uani 1 1 d . . . . .
C12 C 0.41154(14) 0.87515(13) 0.30524(11) 0.0323(4) Uani 1 1 d . . . . .
H12A H 0.466328 0.840895 0.282820 0.048 Uiso 1 1 calc R U . . .
H12B H 0.411160 0.857607 0.355041 0.048 Uiso 1 1 calc R U . . .
H12C H 0.419753 0.936340 0.286812 0.048 Uiso 1 1 calc R U . . .
C13 C -0.21187(12) 0.68262(10) 0.28675(9) 0.0198(3) Uani 1 1 d . . . . .
C14 C -0.28050(13) 0.63271(11) 0.33659(9) 0.0224(3) Uani 1 1 d . . . . .
C15 C -0.37570(13) 0.63994(12) 0.32311(9) 0.0255(4) Uani 1 1 d . . . . .
H15 H -0.422265 0.606676 0.356164 0.031 Uiso 1 1 calc R U . . .
C16 C -0.40435(13) 0.69419(13) 0.26298(10) 0.0280(4) Uani 1 1 d . . . . .
H16 H -0.468897 0.696502 0.254154 0.034 Uiso 1 1 calc R U . . .
C17 C -0.33763(14) 0.74515(13) 0.21575(10) 0.0288(4) Uani 1 1 d . . . . .
H17 H -0.357639 0.783391 0.174925 0.035 Uiso 1 1 calc R U . . .
C18 C -0.24200(13) 0.74144(12) 0.22691(9) 0.0241(3) Uani 1 1 d . . . . .
C19 C -0.25773(14) 0.57560(12) 0.40655(10) 0.0283(4) Uani 1 1 d . . . . .
H19 H -0.184794 0.569026 0.405140 0.034 Uiso 1 1 calc R U . . .
C20 C -0.30912(19) 0.61766(15) 0.46381(11) 0.0412(5) Uani 1 1 d . . . . .
H20A H -0.285665 0.673375 0.455008 0.062 Uiso 1 1 calc R U . . .
H20B H -0.294023 0.580205 0.508206 0.062 Uiso 1 1 calc R U . . .
H20C H -0.380700 0.626426 0.465016 0.062 Uiso 1 1 calc R U . . .
C21 C -0.28903(16) 0.48516(13) 0.42398(11) 0.0354(4) Uani 1 1 d . . . . .
H21A H -0.361301 0.489508 0.432468 0.053 Uiso 1 1 calc R U . . .
H21B H -0.263730 0.448373 0.465301 0.053 Uiso 1 1 calc R U . . .
H21C H -0.261977 0.460052 0.385245 0.053 Uiso 1 1 calc R U . . .
C22 C -0.17238(14) 0.80129(13) 0.17533(10) 0.0321(4) Uani 1 1 d . . . . .
H22 H -0.107985 0.789028 0.192280 0.039 Uiso 1 1 calc R U . . .
C23 C -0.21217(19) 0.89520(15) 0.17054(14) 0.0467(6) Uani 1 1 d . . . . .
H23A H -0.163279 0.931914 0.140357 0.070 Uiso 1 1 calc R U . . .
H23B H -0.225305 0.904397 0.216610 0.070 Uiso 1 1 calc R U . . .
H23C H -0.273574 0.909831 0.151571 0.070 Uiso 1 1 calc R U . . .
C24 C -0.1523(2) 0.78511(19) 0.10376(13) 0.0568(7) Uani 1 1 d . . . . .
H24A H -0.212978 0.802220 0.083915 0.085 Uiso 1 1 calc R U . . .
H24B H -0.130188 0.723762 0.108010 0.085 Uiso 1 1 calc R U . . .
H24C H -0.100754 0.819036 0.073685 0.085 Uiso 1 1 calc R U . . .
C25 C 0.27396(13) 1.01090(12) 0.24066(10) 0.0280(4) Uani 1 1 d . . . . .
C26 C 0.24577(18) 1.05954(13) 0.28825(11) 0.0369(5) Uani 1 1 d . . . . .
C27 C 0.25950(19) 1.14674(14) 0.26688(13) 0.0418(5) Uani 1 1 d . . . . .
H27 H 0.240319 1.180177 0.299126 0.050 Uiso 1 1 calc R U . . .
C28 C 0.29983(19) 1.18436(15) 0.20078(13) 0.0448(5) Uani 1 1 d . . . . .
H28A H 0.299863 1.244982 0.184129 0.054 Uiso 0.637(5) 1 calc R U P A 1
H28B H 0.324259 1.238028 0.190260 0.054 Uiso 0.363(5) 1 calc R U P A 2
C37 C -0.07143(12) 0.96929(11) 0.28609(8) 0.0198(3) Uani 1 1 d . . . . .
C38 C -0.08979(14) 1.05545(11) 0.25139(9) 0.0251(4) Uani 1 1 d . . . . .
H38 H -0.123889 1.095684 0.276070 0.030 Uiso 1 1 calc R U . . .
C39 C -0.05841(14) 1.08344(11) 0.18035(9) 0.0267(4) Uani 1 1 d . . . . .
H39 H -0.074212 1.142050 0.156366 0.032 Uiso 1 1 calc R U . . .
C40 C 0.03453(14) 1.04534(12) 0.07321(9) 0.0268(4) Uani 1 1 d . . . . .
H40 H 0.021534 1.102297 0.045024 0.032 Uiso 1 1 calc R U . . .
C41 C 0.09071(13) 0.98250(12) 0.04439(9) 0.0265(4) Uani 1 1 d . . . . .
H41 H 0.114113 0.996327 -0.003892 0.032 Uiso 1 1 calc R U . . .
C42 C 0.11381(12) 0.89919(11) 0.08466(8) 0.0219(3) Uani 1 1 d . . . . .
C43 C 0.01788(12) 0.93676(10) 0.18368(8) 0.0179(3) Uani 1 1 d . . . . .
C44 C -0.00375(12) 1.02531(11) 0.14446(9) 0.0214(3) Uani 1 1 d . . . . .
C45 C -0.11354(12) 0.93477(11) 0.35743(8) 0.0203(3) Uani 1 1 d . . . . .
C46 C -0.14702(14) 0.99513(12) 0.40350(10) 0.0274(4) Uani 1 1 d . . . . .
H46A H -0.101491 1.038406 0.390978 0.041 Uiso 1 1 calc R U . . .
H46B H -0.147454 0.962059 0.451727 0.041 Uiso 1 1 calc R U . . .
H46C H -0.213739 1.023912 0.397547 0.041 Uiso 1 1 calc R U . . .
C47 C -0.16623(13) 0.81570(11) 0.44733(8) 0.0210(3) Uani 1 1 d . . . . .
C48 C -0.26957(13) 0.83511(11) 0.46629(9) 0.0239(3) Uani 1 1 d . . . . .
C49 C -0.31392(14) 0.79514(13) 0.53297(10) 0.0298(4) Uani 1 1 d . . . . .
H49 H -0.383034 0.808320 0.546821 0.036 Uiso 1 1 calc R U . . .
C50 C -0.25933(16) 0.73683(13) 0.57922(10) 0.0321(4) Uani 1 1 d . . . . .
H50 H -0.290885 0.710968 0.624544 0.039 Uiso 1 1 calc R U . . .
C51 C -0.15883(15) 0.71600(12) 0.55968(9) 0.0284(4) Uani 1 1 d . . . . .
H51 H -0.122189 0.674834 0.591511 0.034 Uiso 1 1 calc R U . . .
C52 C -0.11047(13) 0.75461(11) 0.49386(9) 0.0236(3) Uani 1 1 d . . . . .
C53 C -0.33217(13) 0.89310(12) 0.41363(9) 0.0265(4) Uani 1 1 d . . . . .
H53 H -0.289700 0.935267 0.379861 0.032 Uiso 1 1 calc R U . . .
C54 C -0.36318(18) 0.84093(15) 0.37367(13) 0.0425(5) Uani 1 1 d . . . . .
H54A H -0.398253 0.879827 0.337583 0.064 Uiso 1 1 calc R U . . .
H54B H -0.406865 0.800171 0.405140 0.064 Uiso 1 1 calc R U . . .
H54C H -0.304411 0.809168 0.352529 0.064 Uiso 1 1 calc R U . . .
C55 C -0.42220(18) 0.94473(17) 0.44592(13) 0.0492(6) Uani 1 1 d . . . . .
H55A H -0.455776 0.984786 0.409501 0.074 Uiso 1 1 calc R U . . .
H55B H -0.400949 0.977244 0.471990 0.074 Uiso 1 1 calc R U . . .
H55C H -0.467694 0.905321 0.477012 0.074 Uiso 1 1 calc R U . . .
C56 C 0.00002(14) 0.73337(13) 0.47095(9) 0.0310(4) Uani 1 1 d . . . . .
H56 H 0.009851 0.732049 0.421792 0.037 Uiso 1 1 calc R U . . .
C57 C 0.04362(19) 0.64498(17) 0.51133(12) 0.0491(6) Uani 1 1 d . . . . .
H57A H 0.005813 0.600819 0.510183 0.074 Uiso 1 1 calc R U . . .
H57B H 0.040286 0.645057 0.559243 0.074 Uiso 1 1 calc R U . . .
H57C H 0.112691 0.632448 0.490436 0.074 Uiso 1 1 calc R U . . .
C58 C 0.05739(17) 0.80377(18) 0.47241(13) 0.0454(6) Uani 1 1 d . . . . .
H58A H 0.127210 0.790800 0.453316 0.068 Uiso 1 1 calc R U . . .
H58B H 0.051365 0.805959 0.520083 0.068 Uiso 1 1 calc R U . . .
H58C H 0.030298 0.859568 0.444757 0.068 Uiso 1 1 calc R U . . .
C59 C 0.17220(13) 0.83208(12) 0.05758(8) 0.0246(4) Uani 1 1 d . . . . .
C60 C 0.21116(16) 0.84975(15) -0.01900(9) 0.0374(5) Uani 1 1 d . . . . .
H60A H 0.167023 0.896196 -0.044202 0.056 Uiso 1 1 calc R U . . .
H60B H 0.214232 0.797516 -0.033533 0.056 Uiso 1 1 calc R U . . .
H60C H 0.277473 0.866995 -0.028850 0.056 Uiso 1 1 calc R U . . .
C61 C 0.25222(13) 0.68870(12) 0.07411(9) 0.0253(4) Uani 1 1 d . . . . .
C62 C 0.35591(13) 0.68552(12) 0.06155(9) 0.0260(4) Uani 1 1 d . . . . .
C63 C 0.41370(14) 0.61629(14) 0.03987(10) 0.0318(4) Uani 1 1 d . . . . .
H63 H 0.483615 0.613885 0.030856 0.038 Uiso 1 1 calc R U . . .
C64 C 0.37132(16) 0.55117(15) 0.03125(12) 0.0396(5) Uani 1 1 d . . . . .
H64 H 0.411868 0.503986 0.017432 0.047 Uiso 1 1 calc R U . . .
C65 C 0.26962(16) 0.55523(16) 0.04287(12) 0.0394(5) Uani 1 1 d . . . . .
H65 H 0.240647 0.510463 0.036918 0.047 Uiso 1 1 calc R U . . .
C66 C 0.20876(14) 0.62399(15) 0.06320(10) 0.0331(4) Uani 1 1 d . . . . .
C67 C 0.40363(14) 0.75353(13) 0.07460(10) 0.0293(4) Uani 1 1 d . . . . .
H67 H 0.357472 0.808462 0.065937 0.035 Uiso 1 1 calc R U . . .
C68 C 0.41655(18) 0.72925(15) 0.15009(12) 0.0408(5) Uani 1 1 d . . . . .
H68A H 0.460723 0.674985 0.160441 0.061 Uiso 1 1 calc R U . . .
H68B H 0.352087 0.722356 0.179970 0.061 Uiso 1 1 calc R U . . .
H68C H 0.445123 0.774857 0.158212 0.061 Uiso 1 1 calc R U . . .
C69 C 0.5020(2) 0.77073(18) 0.02689(16) 0.0577(7) Uani 1 1 d . . . . .
H69A H 0.493463 0.782217 -0.021082 0.087 Uiso 1 1 calc R U . . .
H69B H 0.551324 0.720217 0.038099 0.087 Uiso 1 1 calc R U . . .
H69C H 0.524236 0.820815 0.033014 0.087 Uiso 1 1 calc R U . . .
C70 C 0.09689(16) 0.63012(17) 0.07291(13) 0.0434(5) Uani 1 1 d . U . . .
H70A H 0.070457 0.692275 0.067561 0.052 Uiso 0.637(5) 1 calc R U P A 1
H70B H 0.066549 0.666479 0.105135 0.052 Uiso 0.363(5) 1 calc R U P A 2
C81 C 0.6577(3) 0.4451(2) 0.13691(14) 0.0705(9) Uani 1 1 d . . . . .
H81A H 0.589633 0.443903 0.130827 0.085 Uiso 1 1 calc R U . . .
H81B H 0.704691 0.413561 0.106676 0.085 Uiso 1 1 calc R U . . .
C82 C 0.6789(3) 0.5356(2) 0.12017(17) 0.0696(8) Uani 1 1 d . . . . .
H82A H 0.618336 0.574493 0.131130 0.083 Uiso 1 1 calc R U . . .
H82B H 0.707772 0.556805 0.070909 0.083 Uiso 1 1 calc R U . . .
C83 C 0.7520(3) 0.5287(2) 0.1658(2) 0.0778(10) Uani 1 1 d . . . . .
H83A H 0.750746 0.584388 0.175670 0.093 Uiso 1 1 calc R U . . .
H83B H 0.819822 0.510214 0.144328 0.093 Uiso 1 1 calc R U . . .
C84 C 0.7170(3) 0.4610(2) 0.23063(19) 0.0785(11) Uani 1 1 d . . . . .
H84A H 0.773499 0.427389 0.252638 0.094 Uiso 1 1 calc R U . . .
H84B H 0.670265 0.488039 0.264057 0.094 Uiso 1 1 calc R U . . .
C85 C 0.4118(2) 0.47377(16) 0.26773(14) 0.0517(6) Uani 1 1 d . . . . .
H85A H 0.465302 0.510915 0.251447 0.062 Uiso 1 1 calc R U . . .
H85B H 0.383238 0.473135 0.316141 0.062 Uiso 1 1 calc R U . . .
C86 C 0.3330(2) 0.50690(17) 0.22282(13) 0.0544(7) Uani 1 1 d . . . . .
H86A H 0.361467 0.534632 0.174600 0.065 Uiso 1 1 calc R U . . .
H86B H 0.280834 0.548230 0.240753 0.065 Uiso 1 1 calc R U . . .
C87 C 0.2938(2) 0.42454(18) 0.22853(15) 0.0584(7) Uani 1 1 d . . . . .
H87A H 0.245581 0.408147 0.271536 0.070 Uiso 1 1 calc R U . . .
H87B H 0.262126 0.430252 0.188602 0.070 Uiso 1 1 calc R U . . .
C88 C 0.3844(2) 0.36087(17) 0.22918(13) 0.0546(7) Uani 1 1 d . . . . .
H88A H 0.367889 0.302358 0.254895 0.065 Uiso 1 1 calc R U . . .
H88B H 0.416291 0.360272 0.181528 0.065 Uiso 1 1 calc R U . . .
Li1 Li -0.0458(2) 0.78358(18) 0.30577(14) 0.0209(5) Uani 1 1 d . . . . .
Li2 Li 0.1347(2) 0.8797(2) 0.25192(16) 0.0250(6) Uani 1 1 d . . . . .
Li3 Li 0.1281(2) 0.7558(2) 0.19883(15) 0.0277(6) Uani 1 1 d . . . . .
Li4 Li 0.5820(4) 0.3288(3) 0.2683(2) 0.0534(11) Uani 1 1 d . . . . .
N1 N 0.07802(10) 0.68710(9) 0.30074(7) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.19957(10) 0.76628(9) 0.29512(7) 0.0194(3) Uani 1 1 d . . . . .
N3 N -0.11361(10) 0.68043(9) 0.29674(7) 0.0194(3) Uani 1 1 d . . . . .
N4 N 0.25378(11) 0.92429(10) 0.25976(9) 0.0274(3) Uani 1 1 d . . . . .
N5 N -0.01757(10) 0.90888(9) 0.25235(7) 0.0175(3) Uani 1 1 d . . . . .
N6 N 0.07910(10) 0.87727(9) 0.15620(7) 0.0192(3) Uani 1 1 d . . . . .
N7 N -0.11733(10) 0.85165(9) 0.37969(7) 0.0193(3) Uani 1 1 d . . . . .
N8 N 0.19108(11) 0.75460(10) 0.10066(7) 0.0249(3) Uani 1 1 d . . . . .
O3 O 0.66889(16) 0.40704(12) 0.20804(9) 0.0559(5) Uani 1 1 d . . . . .
O4 O 0.44967(15) 0.38723(11) 0.26254(9) 0.0517(4) Uani 1 1 d . . . . .
C71 C 0.0609(4) 0.6023(5) 0.0176(3) 0.0680(15) Uani 0.637(5) 1 d . U P A 1
H71A H 0.087644 0.636445 -0.028396 0.102 Uiso 0.637(5) 1 calc R U P A 1
H71B H -0.011417 0.611748 0.024500 0.102 Uiso 0.637(5) 1 calc R U P A 1
H71C H 0.083893 0.541062 0.021808 0.102 Uiso 0.637(5) 1 calc R U P A 1
C36 C 0.1125(4) 1.0542(4) 0.3856(2) 0.0468(11) Uani 0.637(5) 1 d . U P A 1
H36A H 0.069554 1.051316 0.354736 0.070 Uiso 0.637(5) 1 calc R U P A 1
H36B H 0.112620 1.114471 0.384043 0.070 Uiso 0.637(5) 1 calc R U P A 1
H36C H 0.087790 1.022054 0.432817 0.070 Uiso 0.637(5) 1 calc R U P A 1
C35 C 0.2856(3) 1.0215(3) 0.4093(2) 0.0467(10) Uani 0.637(5) 1 d . . P A 1
H35A H 0.354068 1.002471 0.390933 0.070 Uiso 0.637(5) 1 calc R U P A 1
H35B H 0.266844 0.984851 0.455958 0.070 Uiso 0.637(5) 1 calc R U P A 1
H35C H 0.279851 1.081428 0.410768 0.070 Uiso 0.637(5) 1 calc R U P A 1
C34 C 0.2170(4) 1.0150(2) 0.36268(19) 0.0326(8) Uani 0.637(5) 1 d . U P A 1
H34 H 0.216122 0.952674 0.367231 0.039 Uiso 0.637(5) 1 calc R U P A 1
C33 C 0.4850(5) 0.9793(4) 0.1152(3) 0.0733(17) Uani 0.637(5) 1 d . U P A 1
H33A H 0.511024 0.943370 0.083420 0.110 Uiso 0.637(5) 1 calc R U P A 1
H33B H 0.510188 0.952707 0.158561 0.110 Uiso 0.637(5) 1 calc R U P A 1
H33C H 0.506012 1.036645 0.094521 0.110 Uiso 0.637(5) 1 calc R U P A 1
C32 C 0.3302(5) 1.0214(5) 0.0643(5) 0.079(2) Uani 0.637(5) 1 d . U P A 1
H32A H 0.348702 1.079055 0.040372 0.118 Uiso 0.637(5) 1 calc R U P A 1
H32B H 0.258074 1.024429 0.075117 0.118 Uiso 0.637(5) 1 calc R U P A 1
H32C H 0.356570 0.982850 0.034512 0.118 Uiso 0.637(5) 1 calc R U P A 1
C31 C 0.3720(6) 0.9875(4) 0.1296(3) 0.0628(16) Uani 0.637(5) 1 d . U P A 1
H31 H 0.352811 0.928414 0.152428 0.075 Uiso 0.637(5) 1 calc R U P A 1
C30 C 0.3272(4) 1.0437(4) 0.1791(3) 0.0383(11) Uani 0.637(5) 1 d . U P A 1
C29 C 0.3407(5) 1.1305(5) 0.1589(4) 0.0482(15) Uani 0.637(5) 1 d . U P A 1
H29 H 0.379075 1.153255 0.115235 0.058 Uiso 0.637(5) 1 calc R U P A 1
C72 C 0.0550(3) 0.5831(3) 0.1428(2) 0.0481(10) Uani 0.637(5) 1 d . U P A 1
H72A H -0.017309 0.592187 0.148447 0.072 Uiso 0.637(5) 1 calc R U P A 1
H72B H 0.075878 0.604222 0.176588 0.072 Uiso 0.637(5) 1 calc R U P A 1
H72C H 0.078353 0.521455 0.150094 0.072 Uiso 0.637(5) 1 calc R U P A 1
C71A C 0.0610(6) 0.6665(8) 0.0106(5) 0.065(2) Uani 0.363(5) 1 d . U P A 2
H71D H 0.074076 0.726556 -0.007792 0.098 Uiso 0.363(5) 1 calc R U P A 2
H71E H -0.010298 0.664311 0.018767 0.098 Uiso 0.363(5) 1 calc R U P A 2
H71F H 0.094291 0.633993 -0.022615 0.098 Uiso 0.363(5) 1 calc R U P A 2
C36A C 0.0856(7) 1.0949(6) 0.3841(5) 0.048(2) Uani 0.363(5) 1 d . U P A 2
H36D H 0.117190 1.137533 0.393914 0.072 Uiso 0.363(5) 1 calc R U P A 2
H36E H 0.043155 1.066263 0.426144 0.072 Uiso 0.363(5) 1 calc R U P A 2
H36F H 0.045503 1.123853 0.348187 0.072 Uiso 0.363(5) 1 calc R U P A 2
C35A C 0.2300(7) 0.9833(5) 0.4151(3) 0.054(2) Uani 0.363(5) 1 d . . P A 2
H35D H 0.279978 0.939767 0.399356 0.081 Uiso 0.363(5) 1 calc R U P A 2
H35E H 0.188500 0.955465 0.457963 0.081 Uiso 0.363(5) 1 calc R U P A 2
H35F H 0.262775 1.026245 0.423436 0.081 Uiso 0.363(5) 1 calc R U P A 2
C34A C 0.1651(7) 1.0279(5) 0.3594(3) 0.0318(14) Uani 0.363(5) 1 d . U P A 2
H34A H 0.130876 0.983005 0.353113 0.038 Uiso 0.363(5) 1 calc R U P A 2
C33A C 0.4319(8) 0.9714(5) 0.1029(4) 0.0424(17) Uani 0.363(5) 1 d . U P A 2
H33D H 0.446301 0.938968 0.068327 0.064 Uiso 0.363(5) 1 calc R U P A 2
H33E H 0.446618 0.932993 0.147127 0.064 Uiso 0.363(5) 1 calc R U P A 2
H33F H 0.472883 1.018450 0.087995 0.064 Uiso 0.363(5) 1 calc R U P A 2
C32A C 0.2964(6) 1.0635(6) 0.0413(4) 0.0398(18) Uani 0.363(5) 1 d . U P A 2
H32D H 0.340890 1.107817 0.021180 0.060 Uiso 0.363(5) 1 calc R U P A 2
H32E H 0.227900 1.091139 0.047214 0.060 Uiso 0.363(5) 1 calc R U P A 2
H32F H 0.304588 1.026356 0.010596 0.060 Uiso 0.363(5) 1 calc R U P A 2
C31A C 0.3212(6) 1.0093(5) 0.1115(4) 0.0319(15) Uani 0.363(5) 1 d . U P A 2
H31A H 0.281000 0.960160 0.128243 0.038 Uiso 0.363(5) 1 calc R U P A 2
C30A C 0.2981(6) 1.0580(6) 0.1634(4) 0.0257(16) Uani 0.363(5) 1 d . U P A 2
C29A C 0.3060(7) 1.1451(8) 0.1477(7) 0.038(2) Uani 0.363(5) 1 d . U P A 2
H29A H 0.315472 1.178402 0.100974 0.045 Uiso 0.363(5) 1 calc R U P A 2
C72A C 0.0638(6) 0.5324(6) 0.1076(6) 0.073(2) Uani 0.363(5) 1 d . U P A 2
H72D H 0.080200 0.500245 0.072628 0.109 Uiso 0.363(5) 1 calc R U P A 2
H72E H -0.007550 0.536805 0.124616 0.109 Uiso 0.363(5) 1 calc R U P A 2
H72F H 0.099129 0.502131 0.145911 0.109 Uiso 0.363(5) 1 calc R U P A 2
C1_1 C 0.1856(5) 1.3104(5) 0.0489(4) 0.0758(16) Uani 0.5 1 d D U P B 1
H1A_1 H 0.210279 1.275714 0.016027 0.114 Uiso 0.5 1 calc R U P B 1
H1B_1 H 0.240601 1.317110 0.068593 0.114 Uiso 0.5 1 calc R U P B 1
H1C_1 H 0.155458 1.367303 0.025030 0.114 Uiso 0.5 1 calc R U P B 1
C2_1 C 0.1090(4) 1.2659(4) 0.1061(3) 0.0592(11) Uani 0.5 1 d D U P B 1
H2A_1 H 0.051838 1.263107 0.085977 0.071 Uiso 0.5 1 calc R U P B 1
H2B_1 H 0.137818 1.205980 0.125942 0.071 Uiso 0.5 1 calc R U P B 1
C3_1 C 0.0731(5) 1.3090(4) 0.1626(3) 0.0622(12) Uani 0.5 1 d D U P B 1
H3A_1 H 0.036048 1.365626 0.143464 0.075 Uiso 0.5 1 calc R U P B 1
H3B_1 H 0.131565 1.320188 0.176988 0.075 Uiso 0.5 1 calc R U P B 1
C4_1 C 0.0042(5) 1.2590(4) 0.2303(3) 0.0599(13) Uani 0.5 1 d D U P B 1
H4A_1 H -0.060105 1.258584 0.217691 0.072 Uiso 0.5 1 calc R U P B 1
H4B_1 H 0.035010 1.198405 0.243785 0.072 Uiso 0.5 1 calc R U P B 1
C5_1 C -0.0157(8) 1.2934(7) 0.2925(5) 0.084(2) Uani 0.5 1 d D U P B 1
H5A_1 H -0.042117 1.354549 0.279573 0.125 Uiso 0.5 1 calc R U P B 1
H5B_1 H 0.045954 1.286645 0.309970 0.125 Uiso 0.5 1 calc R U P B 1
H5C_1 H -0.063905 1.261352 0.328356 0.125 Uiso 0.5 1 calc R U P B 1
O1_2 O -0.1313(6) 1.2856(5) 0.2693(4) 0.1247(19) Uani 0.5 1 d D U P C 2
C1_2 C -0.0763(7) 1.3094(7) 0.1982(5) 0.115(2) Uani 0.5 1 d D U P C 2
H1A_2 H -0.097082 1.278919 0.169742 0.138 Uiso 0.5 1 calc R U P C 2
H1B_2 H -0.090510 1.372154 0.177475 0.138 Uiso 0.5 1 calc R U P C 2
C2_2 C 0.0280(7) 1.2859(7) 0.1997(5) 0.102(2) Uani 0.5 1 d D U P C 2
H2A_2 H 0.068561 1.323069 0.160556 0.123 Uiso 0.5 1 calc R U P C 2
H2B_2 H 0.049769 1.224675 0.200795 0.123 Uiso 0.5 1 calc R U P C 2
C3_2 C 0.0289(9) 1.3030(7) 0.2663(5) 0.110(2) Uani 0.5 1 d D U P C 2
H3A_2 H 0.089411 1.271839 0.284362 0.132 Uiso 0.5 1 calc R U P C 2
H3B_2 H 0.029091 1.365381 0.259165 0.132 Uiso 0.5 1 calc R U P C 2
C4_2 C -0.0583(9) 1.2745(7) 0.3159(5) 0.101(2) Uani 0.5 1 d D U P C 2
H4A_2 H -0.081170 1.311042 0.348113 0.121 Uiso 0.5 1 calc R U P C 2
H4B_2 H -0.045351 1.213647 0.342485 0.121 Uiso 0.5 1 calc R U P C 2
O1_3 O 0.6231(5) 0.3085(4) 0.3580(3) 0.0474(12) Uani 0.491(10) 1 d D U P D 1
C1_3 C 0.7102(6) 0.2568(6) 0.3799(3) 0.0663(19) Uani 0.491(10) 1 d D U P D 1
H1A_3 H 0.718625 0.199647 0.370961 0.080 Uiso 0.491(10) 1 calc R U P D 1
H1B_3 H 0.769678 0.285429 0.356315 0.080 Uiso 0.491(10) 1 calc R U P D 1
C2_3 C 0.6937(5) 0.2496(5) 0.4476(3) 0.0629(16) Uani 0.491(10) 1 d D U P D 1
H2A_3 H 0.745202 0.275893 0.457686 0.076 Uiso 0.491(10) 1 calc R U P D 1
H2B_3 H 0.701125 0.187637 0.472542 0.076 Uiso 0.491(10) 1 calc R U P D 1
C3_3 C 0.5932(7) 0.2909(6) 0.4758(5) 0.0532(17) Uani 0.491(10) 1 d D U P D 1
H3A_3 H 0.552818 0.246954 0.507965 0.064 Uiso 0.491(10) 1 calc R U P D 1
H3B_3 H 0.599697 0.333134 0.499701 0.064 Uiso 0.491(10) 1 calc R U P D 1
C4_3 C 0.5493(8) 0.3344(7) 0.4117(4) 0.0363(16) Uani 0.491(10) 1 d D U P D 1
H4A_3 H 0.485379 0.314298 0.414913 0.044 Uiso 0.491(10) 1 calc R U P D 1
H4B_3 H 0.539130 0.397771 0.403409 0.044 Uiso 0.491(10) 1 calc R U P D 1
O1_4 O 0.5911(4) 0.2848(3) 0.3639(2) 0.0398(11) Uani 0.509(10) 1 d D U P D 2
C1_4 C 0.6701(6) 0.2208(4) 0.3866(3) 0.0609(17) Uani 0.509(10) 1 d D U P D 2
H1A_4 H 0.660772 0.165446 0.380246 0.073 Uiso 0.509(10) 1 calc R U P D 2
H1B_4 H 0.733203 0.237866 0.357371 0.073 Uiso 0.509(10) 1 calc R U P D 2
C2_4 C 0.6761(7) 0.2092(6) 0.4535(4) 0.078(2) Uani 0.509(10) 1 d D U P D 2
H2A_4 H 0.742302 0.219453 0.456843 0.094 Uiso 0.509(10) 1 calc R U P D 2
H2B_4 H 0.666739 0.149119 0.479975 0.094 Uiso 0.509(10) 1 calc R U P D 2
C3_4 C 0.6035(9) 0.2662(7) 0.4809(5) 0.065(2) Uani 0.509(10) 1 d D U P D 2
H3A_4 H 0.633609 0.304549 0.497655 0.078 Uiso 0.509(10) 1 calc R U P D 2
H3B_4 H 0.557114 0.234580 0.519635 0.078 Uiso 0.509(10) 1 calc R U P D 2
C4_4 C 0.5517(9) 0.3167(8) 0.4222(5) 0.0463(19) Uani 0.509(10) 1 d D U P D 2
H4A_4 H 0.480117 0.311969 0.435501 0.056 Uiso 0.509(10) 1 calc R U P D 2
H4B_4 H 0.560430 0.378307 0.410739 0.056 Uiso 0.509(10) 1 calc R U P D 2
O1_5 O 0.6102(7) 0.2219(6) 0.2437(5) 0.052(2) Uani 0.509(10) 1 d D U P D 2
C1_5 C 0.5755(8) 0.1443(5) 0.2909(4) 0.0587(19) Uani 0.509(10) 1 d D U P D 2
H1A_5 H 0.600409 0.131117 0.334839 0.070 Uiso 0.509(10) 1 calc R U P D 2
H1B_5 H 0.502387 0.151202 0.300876 0.070 Uiso 0.509(10) 1 calc R U P D 2
C2_5 C 0.6116(6) 0.0789(4) 0.2588(3) 0.0478(14) Uani 0.509(10) 1 d D U P D 2
H2A_5 H 0.556746 0.047448 0.260231 0.057 Uiso 0.509(10) 1 calc R U P D 2
H2B_5 H 0.661056 0.037610 0.284014 0.057 Uiso 0.509(10) 1 calc R U P D 2
C3_5 C 0.6569(5) 0.1132(5) 0.1875(4) 0.0455(15) Uani 0.509(10) 1 d D U P D 2
H3A_5 H 0.615094 0.110081 0.155445 0.055 Uiso 0.509(10) 1 calc R U P D 2
H3B_5 H 0.723000 0.081220 0.176999 0.055 Uiso 0.509(10) 1 calc R U P D 2
C4_5 C 0.6644(7) 0.2041(7) 0.1825(6) 0.0443(17) Uani 0.509(10) 1 d D U P D 2
H4A_5 H 0.734433 0.212348 0.177121 0.053 Uiso 0.509(10) 1 calc R U P D 2
H4B_5 H 0.637022 0.243215 0.142139 0.053 Uiso 0.509(10) 1 calc R U P D 2
O1_6 O 0.5836(6) 0.2283(6) 0.2368(5) 0.0393(14) Uani 0.491(10) 1 d D U P D 1
C1_6 C 0.6404(10) 0.2067(8) 0.1775(6) 0.058(3) Uani 0.491(10) 1 d D U P D 1
H1A_6 H 0.711442 0.207549 0.176101 0.070 Uiso 0.491(10) 1 calc R U P D 1
H1B_6 H 0.620404 0.248282 0.135338 0.070 Uiso 0.491(10) 1 calc R U P D 1
C2_6 C 0.6219(9) 0.1209(7) 0.1820(5) 0.070(2) Uani 0.491(10) 1 d D U P D 1
H2A_6 H 0.685351 0.083235 0.175962 0.084 Uiso 0.491(10) 1 calc R U P D 1
H2B_6 H 0.585475 0.123195 0.145209 0.084 Uiso 0.491(10) 1 calc R U P D 1
C3_6 C 0.5641(8) 0.0869(5) 0.2491(4) 0.0588(18) Uani 0.491(10) 1 d D U P D 1
H3A_6 H 0.505222 0.064928 0.244454 0.071 Uiso 0.491(10) 1 calc R U P D 1
H3B_6 H 0.604090 0.039501 0.278036 0.071 Uiso 0.491(10) 1 calc R U P D 1
C4_6 C 0.5369(5) 0.1543(5) 0.2773(4) 0.0483(16) Uani 0.491(10) 1 d D U P D 1
H4A_6 H 0.554303 0.136760 0.324031 0.058 Uiso 0.491(10) 1 calc R U P D 1
H4B_6 H 0.464340 0.169704 0.282116 0.058 Uiso 0.491(10) 1 calc R U P D 1


_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 C2 1.378(2) . ?
C1 N1 1.397(2) . ?
C1 C9 1.444(2) . ?
C2 C3 1.397(3) . ?
C3 C8 1.397(3) . ?
C4 C5 1.382(3) . ?
C4 C8 1.418(2) . ?
C5 C6 1.391(2) . ?
C6 N2 1.408(2) . ?
C6 C11 1.427(3) . ?
C6 Li2 2.762(3) . ?
C7 N2 1.340(2) . ?
C7 N1 1.365(2) . ?
C7 C8 1.451(2) . ?
C7 Li3 2.499(3) . ?
C9 N3 1.311(2) . ?
C9 C10 1.516(3) . ?
C11 N4 1.324(2) . ?
C11 C12 1.512(2) . ?
C11 Li2 2.747(3) . ?
C13 C18 1.413(2) . ?
C13 C14 1.417(2) . ?
C13 N3 1.424(2) . ?
C14 C15 1.394(2) . ?
C14 C19 1.531(2) . ?
C15 C16 1.384(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.392(2) . ?
C18 C22 1.524(3) . ?
C19 C20 1.526(3) . ?
C19 C21 1.540(3) . ?
C22 C23 1.520(3) . ?
C22 C24 1.535(3) . ?
C25 C30 1.337(6) . ?
C25 C26 1.394(3) . ?
C25 N4 1.420(2) . ?
C25 C30A 1.542(9) . ?
C26 C27 1.401(3) . ?
C26 C34 1.492(4) . ?
C26 C34A 1.656(8) . ?
C27 C28 1.361(3) . ?
C28 C29 1.382(8) . ?
C28 C29A 1.408(13) . ?
C37 C38 1.385(2) . ?
C37 N5 1.395(2) . ?
C37 C45 1.444(2) . ?
C38 C39 1.395(3) . ?
C39 C44 1.397(2) . ?
C40 C41 1.379(3) . ?
C40 C44 1.411(2) . ?
C41 C42 1.392(2) . ?
C42 N6 1.408(2) . ?
C42 C59 1.425(2) . ?
C43 N6 1.349(2) . ?
C43 N5 1.362(2) . ?
C43 C44 1.448(2) . ?
C43 Li2 2.273(3) . ?
C45 N7 1.309(2) . ?
C45 C46 1.518(2) . ?
C47 C52 1.412(2) . ?
C47 C48 1.415(2) . ?
C47 N7 1.417(2) . ?
C48 C49 1.396(3) . ?
C48 C53 1.529(3) . ?
C49 C50 1.381(3) . ?
C50 C51 1.383(3) . ?
C51 C52 1.396(2) . ?
C52 C56 1.521(3) . ?
C53 C54 1.520(3) . ?
C53 C55 1.526(3) . ?
C56 C57 1.530(3) . ?
C56 C58 1.532(3) . ?
C59 N8 1.333(2) . ?
C59 C60 1.513(2) . ?
C59 Li3 2.787(3) . ?
C61 C66 1.409(3) . ?
C61 C62 1.410(3) . ?
C61 N8 1.418(2) . ?
C62 C63 1.397(3) . ?
C62 C67 1.514(3) . ?
C63 C64 1.384(3) . ?
C64 C65 1.382(3) . ?
C65 C66 1.396(3) . ?
C66 C70 1.521(3) . ?
C67 C69 1.526(3) . ?
C67 C68 1.530(3) . ?
C70 C71A 1.403(9) . ?
C70 C72 1.468(5) . ?
C70 C71 1.551(5) . ?
C70 C72A 1.655(10) . ?
C81 O3 1.444(3) . ?
C81 C82 1.490(4) . ?
C82 C83 1.500(5) . ?
C83 C84 1.514(5) . ?
C84 O3 1.433(3) . ?
C85 O4 1.448(3) . ?
C85 C86 1.512(4) . ?
C86 C87 1.512(4) . ?
C87 C88 1.486(4) . ?
C88 O4 1.444(3) . ?
Li1 N5 2.085(3) . ?
Li1 N1 2.127(3) . ?
Li1 N7 2.127(3) . ?
Li1 N3 2.156(3) . ?
Li1 Li3 2.977(4) . ?
Li1 Li2 3.047(4) . ?
Li2 N2 1.954(3) . ?
Li2 N4 1.991(3) . ?
Li2 N5 2.092(3) . ?
Li2 N6 2.286(3) . ?
Li2 Li3 2.604(4) . ?
Li3 N6 1.980(3) . ?
Li3 N8 2.031(3) . ?
Li3 N1 2.102(3) . ?
Li3 N2 2.469(4) . ?
Li4 O3 1.906(5) . ?
Li4 O1_4 1.911(6) . ?
Li4 O1_5 1.918(11) . ?
Li4 O4 1.931(6) . ?
Li4 O1_6 1.938(11) . ?
Li4 O1_3 1.971(7) . ?
C36 C34 1.520(6) . ?
C35 C34 1.535(6) . ?
C33 C31 1.530(9) . ?
C32 C31 1.497(10) . ?
C31 C30 1.536(8) . ?
C30 C29 1.396(9) . ?
C36A C34A 1.532(10) . ?
C35A C34A 1.544(11) . ?
C33A C31A 1.551(11) . ?
C32A C31A 1.530(9) . ?
C31A C30A 1.470(12) . ?
C30A C29A 1.387(16) . ?
C1_1 C2_1 1.516(8) . ?
C2_1 C3_1 1.492(8) . ?
C3_1 C4_1 1.604(8) . ?
C4_1 C5_1 1.504(9) . ?
O1_2 C1_2 1.475(11) . ?
O1_2 C4_2 1.500(12) . ?
C1_2 C2_2 1.442(11) . ?
C2_2 C3_2 1.484(11) . ?
C3_2 C4_2 1.461(11) . ?
O1_3 C1_3 1.427(7) . ?
O1_3 C4_3 1.450(8) . ?
C1_3 C2_3 1.338(8) . ?
C2_3 C3_3 1.517(9) . ?
C3_3 C4_3 1.503(7) . ?
O1_4 C4_4 1.417(9) . ?
O1_4 C1_4 1.429(6) . ?
C1_4 C2_4 1.355(8) . ?
C2_4 C3_4 1.395(9) . ?
C3_4 C4_4 1.496(8) . ?
O1_5 C4_5 1.408(8) . ?
O1_5 C1_5 1.443(8) . ?
C1_5 C2_5 1.388(7) . ?
C2_5 C3_5 1.454(7) . ?
C3_5 C4_5 1.484(8) . ?
O1_6 C1_6 1.410(9) . ?
O1_6 C4_6 1.430(8) . ?
C1_6 C2_6 1.449(9) . ?
C2_6 C3_6 1.451(8) . ?
C3_6 C4_6 1.356(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 121.70(16) . . ?
C2 C1 C9 121.24(16) . . ?
N1 C1 C9 116.75(14) . . ?
C1 C2 C3 120.65(17) . . ?
C8 C3 C2 119.78(16) . . ?
C5 C4 C8 120.24(16) . . ?
C4 C5 C6 120.90(16) . . ?
C5 C6 N2 120.33(16) . . ?
C5 C6 C11 123.46(15) . . ?
N2 C6 C11 116.16(15) . . ?
C5 C6 Li2 161.38(14) . . ?
N2 C6 Li2 41.85(10) . . ?
C11 C6 Li2 74.43(12) . . ?
N2 C7 N1 115.26(14) . . ?
N2 C7 C8 122.60(15) . . ?
N1 C7 C8 122.12(15) . . ?
N2 C7 Li3 73.15(12) . . ?
N1 C7 Li3 57.28(11) . . ?
C8 C7 Li3 139.48(14) . . ?
C3 C8 C4 125.90(16) . . ?
C3 C8 C7 117.52(15) . . ?
C4 C8 C7 116.56(16) . . ?
N3 C9 C1 118.18(15) . . ?
N3 C9 C10 124.54(16) . . ?
C1 C9 C10 117.25(15) . . ?
N4 C11 C6 118.34(15) . . ?
N4 C11 C12 122.33(17) . . ?
C6 C11 C12 119.33(16) . . ?
N4 C11 Li2 42.79(11) . . ?
C6 C11 Li2 75.55(11) . . ?
C12 C11 Li2 165.12(15) . . ?
C18 C13 C14 120.02(15) . . ?
C18 C13 N3 117.64(15) . . ?
C14 C13 N3 122.19(14) . . ?
C15 C14 C13 118.38(15) . . ?
C15 C14 C19 118.09(16) . . ?
C13 C14 C19 123.40(15) . . ?
C16 C15 C14 121.90(17) . . ?
C15 C16 C17 119.18(16) . . ?
C16 C17 C18 121.38(17) . . ?
C17 C18 C13 118.98(16) . . ?
C17 C18 C22 119.78(16) . . ?
C13 C18 C22 121.23(15) . . ?
C20 C19 C14 110.53(16) . . ?
C20 C19 C21 108.90(17) . . ?
C14 C19 C21 112.58(16) . . ?
C23 C22 C18 111.23(17) . . ?
C23 C22 C24 110.40(19) . . ?
C18 C22 C24 111.69(19) . . ?
C30 C25 C26 119.7(3) . . ?
C30 C25 N4 120.1(3) . . ?
C26 C25 N4 120.00(18) . . ?
C26 C25 C30A 118.8(4) . . ?
N4 C25 C30A 118.8(4) . . ?
C25 C26 C27 119.1(2) . . ?
C25 C26 C34 119.2(2) . . ?
C27 C26 C34 121.0(2) . . ?
C25 C26 C34A 120.7(3) . . ?
C27 C26 C34A 117.1(3) . . ?
C28 C27 C26 121.2(2) . . ?
C27 C28 C29 117.1(3) . . ?
C27 C28 C29A 121.1(5) . . ?
C38 C37 N5 121.63(15) . . ?
C38 C37 C45 122.59(15) . . ?
N5 C37 C45 115.56(14) . . ?
C37 C38 C39 120.28(16) . . ?
C38 C39 C44 120.02(16) . . ?
C41 C40 C44 120.20(16) . . ?
C40 C41 C42 121.28(16) . . ?
C41 C42 N6 120.19(16) . . ?
C41 C42 C59 123.53(15) . . ?
N6 C42 C59 116.28(15) . . ?
N6 C43 N5 115.03(14) . . ?
N6 C43 C44 122.75(15) . . ?
N5 C43 C44 122.10(15) . . ?
N6 C43 Li2 73.33(12) . . ?
N5 C43 Li2 64.71(11) . . ?
C44 C43 Li2 128.39(14) . . ?
C39 C44 C40 125.86(16) . . ?
C39 C44 C43 117.55(15) . . ?
C40 C44 C43 116.58(15) . . ?
N7 C45 C37 117.72(14) . . ?
N7 C45 C46 123.25(15) . . ?
C37 C45 C46 118.97(15) . . ?
C52 C47 C48 120.59(15) . . ?
C52 C47 N7 118.20(15) . . ?
C48 C47 N7 121.02(15) . . ?
C49 C48 C47 118.27(16) . . ?
C49 C48 C53 120.70(16) . . ?
C47 C48 C53 120.89(15) . . ?
C50 C49 C48 121.33(18) . . ?
C49 C50 C51 120.15(17) . . ?
C50 C51 C52 120.94(17) . . ?
C51 C52 C47 118.66(16) . . ?
C51 C52 C56 122.19(16) . . ?
C47 C52 C56 119.15(15) . . ?
C54 C53 C55 110.60(19) . . ?
C54 C53 C48 110.75(16) . . ?
C55 C53 C48 112.96(16) . . ?
C52 C56 C57 113.71(17) . . ?
C52 C56 C58 111.62(17) . . ?
C57 C56 C58 110.52(19) . . ?
N8 C59 C42 118.90(15) . . ?
N8 C59 C60 121.38(16) . . ?
C42 C59 C60 119.72(16) . . ?
N8 C59 Li3 43.19(10) . . ?
C42 C59 Li3 75.71(11) . . ?
C60 C59 Li3 164.57(15) . . ?
C66 C61 C62 120.01(17) . . ?
C66 C61 N8 119.45(16) . . ?
C62 C61 N8 120.48(17) . . ?
C63 C62 C61 118.68(18) . . ?
C63 C62 C67 120.71(17) . . ?
C61 C62 C67 120.55(16) . . ?
C64 C63 C62 121.44(18) . . ?
C65 C64 C63 119.55(19) . . ?
C64 C65 C66 121.1(2) . . ?
C65 C66 C61 119.14(18) . . ?
C65 C66 C70 120.89(19) . . ?
C61 C66 C70 119.97(18) . . ?
C62 C67 C69 113.31(18) . . ?
C62 C67 C68 110.36(16) . . ?
C69 C67 C68 110.5(2) . . ?
C71A C70 C66 112.4(4) . . ?
C72 C70 C66 111.6(2) . . ?
C72 C70 C71 111.2(3) . . ?
C66 C70 C71 113.3(2) . . ?
C71A C70 C72A 108.9(6) . . ?
C66 C70 C72A 109.0(4) . . ?
O3 C81 C82 105.7(2) . . ?
C81 C82 C83 102.8(3) . . ?
C82 C83 C84 103.4(3) . . ?
O3 C84 C83 105.0(2) . . ?
O4 C85 C86 106.5(2) . . ?
C85 C86 C87 101.4(2) . . ?
C88 C87 C86 102.8(2) . . ?
O4 C88 C87 106.7(2) . . ?
N5 Li1 N1 115.10(14) . . ?
N5 Li1 N7 78.83(11) . . ?
N1 Li1 N7 134.58(15) . . ?
N5 Li1 N3 140.54(15) . . ?
N1 Li1 N3 78.85(11) . . ?
N7 Li1 N3 118.86(14) . . ?
N5 Li1 Li3 77.29(11) . . ?
N1 Li1 Li3 44.93(9) . . ?
N7 Li1 Li3 148.38(15) . . ?
N3 Li1 Li3 92.71(12) . . ?
N5 Li1 Li2 43.26(9) . . ?
N1 Li1 Li2 74.28(11) . . ?
N7 Li1 Li2 97.19(12) . . ?
N3 Li1 Li2 143.92(14) . . ?
Li3 Li1 Li2 51.21(10) . . ?
N2 Li2 N4 85.53(13) . . ?
N2 Li2 N5 124.08(16) . . ?
N4 Li2 N5 144.14(17) . . ?
N2 Li2 C43 138.38(16) . . ?
N4 Li2 C43 131.85(16) . . ?
N5 Li2 C43 36.06(7) . . ?
N2 Li2 N6 110.71(15) . . ?
N4 Li2 N6 130.04(16) . . ?
N5 Li2 N6 62.79(9) . . ?
C43 Li2 N6 34.42(7) . . ?
N2 Li2 Li3 63.75(12) . . ?
N4 Li2 Li3 127.87(16) . . ?
N5 Li2 Li3 86.42(13) . . ?
C43 Li2 Li3 76.84(12) . . ?
N6 Li2 Li3 47.23(10) . . ?
N2 Li2 C11 58.71(9) . . ?
N4 Li2 C11 26.85(7) . . ?
N5 Li2 C11 160.31(16) . . ?
C43 Li2 C11 156.29(15) . . ?
N6 Li2 C11 136.57(14) . . ?
Li3 Li2 C11 109.81(13) . . ?
N2 Li2 C6 28.74(7) . . ?
N4 Li2 C6 56.87(9) . . ?
N5 Li2 C6 148.21(15) . . ?
C43 Li2 C6 163.16(15) . . ?
N6 Li2 C6 129.02(14) . . ?
Li3 Li2 C6 86.82(12) . . ?
C11 Li2 C6 30.02(6) . . ?
N2 Li2 Li1 81.00(12) . . ?
N4 Li2 Li1 155.33(16) . . ?
N5 Li2 Li1 43.09(9) . . ?
C43 Li2 Li1 69.15(10) . . ?
N6 Li2 Li1 74.37(10) . . ?
Li3 Li2 Li1 63.00(11) . . ?
C11 Li2 Li1 134.46(13) . . ?
C6 Li2 Li1 107.12(12) . . ?
N6 Li3 N8 84.37(13) . . ?
N6 Li3 N1 124.52(16) . . ?
N8 Li3 N1 148.90(18) . . ?
N6 Li3 N2 102.91(14) . . ?
N8 Li3 N2 131.14(17) . . ?
N1 Li3 N2 59.32(9) . . ?
N6 Li3 C7 128.55(16) . . ?
N8 Li3 C7 137.99(16) . . ?
N1 Li3 C7 33.12(7) . . ?
N2 Li3 C7 31.28(6) . . ?
N6 Li3 Li2 57.94(11) . . ?
N8 Li3 Li2 123.52(16) . . ?
N1 Li3 Li2 85.26(13) . . ?
N2 Li3 Li2 45.21(9) . . ?
C7 Li3 Li2 72.06(11) . . ?
N6 Li3 C59 57.69(9) . . ?
N8 Li3 C59 26.69(7) . . ?
N1 Li3 C59 169.99(18) . . ?
N2 Li3 C59 130.66(14) . . ?
C7 Li3 C59 155.24(15) . . ?
Li2 Li3 C59 102.88(13) . . ?
N6 Li3 Li1 80.10(12) . . ?
N8 Li3 Li1 152.07(17) . . ?
N1 Li3 Li1 45.60(9) . . ?
N2 Li3 Li1 75.34(10) . . ?
C7 Li3 Li1 68.54(10) . . ?
Li2 Li3 Li1 65.78(11) . . ?
C59 Li3 Li1 132.60(13) . . ?
O3 Li4 O1_4 120.5(3) . . ?
O3 Li4 O1_5 109.5(4) . . ?
O1_4 Li4 O1_5 98.6(4) . . ?
O3 Li4 O4 106.2(2) . . ?
O1_4 Li4 O4 107.2(3) . . ?
O1_5 Li4 O4 115.2(4) . . ?
O3 Li4 O1_6 113.2(4) . . ?
O4 Li4 O1_6 103.1(3) . . ?
O3 Li4 O1_3 102.4(3) . . ?
O4 Li4 O1_3 114.8(3) . . ?
O1_6 Li4 O1_3 117.0(4) . . ?
C7 N1 C1 118.05(13) . . ?
C7 N1 Li3 89.59(13) . . ?
C1 N1 Li3 122.70(14) . . ?
C7 N1 Li1 124.32(13) . . ?
C1 N1 Li1 108.69(13) . . ?
Li3 N1 Li1 89.47(12) . . ?
C7 N2 C6 119.24(14) . . ?
C7 N2 Li2 130.54(14) . . ?
C6 N2 Li2 109.41(14) . . ?
C7 N2 Li3 75.57(11) . . ?
C6 N2 Li3 142.71(13) . . ?
Li2 N2 Li3 71.05(12) . . ?
C9 N3 C13 119.72(14) . . ?
C9 N3 Li1 112.03(13) . . ?
C13 N3 Li1 128.20(13) . . ?
C11 N4 C25 120.83(15) . . ?
C11 N4 Li2 110.36(15) . . ?
C25 N4 Li2 128.65(15) . . ?
C43 N5 C37 118.25(13) . . ?
C43 N5 Li1 125.70(13) . . ?
C37 N5 Li1 112.21(13) . . ?
C43 N5 Li2 79.22(12) . . ?
C37 N5 Li2 118.88(13) . . ?
Li1 N5 Li2 93.65(13) . . ?
C43 N6 C42 118.58(14) . . ?
C43 N6 Li3 131.06(14) . . ?
C42 N6 Li3 110.30(14) . . ?
C43 N6 Li2 72.25(12) . . ?
C42 N6 Li2 136.02(14) . . ?
Li3 N6 Li2 74.84(13) . . ?
C45 N7 C47 119.89(14) . . ?
C45 N7 Li1 113.58(13) . . ?
C47 N7 Li1 126.52(13) . . ?
C59 N8 C61 118.91(14) . . ?
C59 N8 Li3 110.11(14) . . ?
C61 N8 Li3 130.89(14) . . ?
C84 O3 C81 110.2(2) . . ?
C84 O3 Li4 123.8(2) . . ?
C81 O3 Li4 120.6(2) . . ?
C88 O4 C85 108.1(2) . . ?
C88 O4 Li4 121.5(2) . . ?
C85 O4 Li4 127.5(2) . . ?
C26 C34 C36 106.9(3) . . ?
C26 C34 C35 114.5(3) . . ?
C36 C34 C35 110.0(3) . . ?
C32 C31 C33 111.5(5) . . ?
C32 C31 C30 110.6(6) . . ?
C33 C31 C30 111.6(5) . . ?
C25 C30 C29 119.6(5) . . ?
C25 C30 C31 120.9(4) . . ?
C29 C30 C31 119.5(5) . . ?
C28 C29 C30 121.8(6) . . ?
C36A C34A C35A 109.9(6) . . ?
C36A C34A C26 119.2(6) . . ?
C35A C34A C26 104.0(6) . . ?
C30A C31A C32A 112.8(7) . . ?
C30A C31A C33A 110.3(6) . . ?
C32A C31A C33A 109.5(6) . . ?
C29A C30A C31A 123.3(9) . . ?
C29A C30A C25 116.2(8) . . ?
C31A C30A C25 120.2(7) . . ?
C30A C29A C28 120.2(9) . . ?
C3_1 C2_1 C1_1 114.1(5) . . ?
C2_1 C3_1 C4_1 117.3(5) . . ?
C5_1 C4_1 C3_1 117.4(6) . . ?
C1_2 O1_2 C4_2 106.3(8) . . ?
C2_2 C1_2 O1_2 108.9(8) . . ?
C1_2 C2_2 C3_2 98.2(7) . . ?
C4_2 C3_2 C2_2 109.7(8) . . ?
C3_2 C4_2 O1_2 101.5(7) . . ?
C1_3 O1_3 C4_3 115.5(6) . . ?
C1_3 O1_3 Li4 126.8(4) . . ?
C4_3 O1_3 Li4 116.6(6) . . ?
C2_3 C1_3 O1_3 103.2(6) . . ?
C1_3 C2_3 C3_3 115.3(6) . . ?
C4_3 C3_3 C2_3 102.6(6) . . ?
O1_3 C4_3 C3_3 103.2(7) . . ?
C4_4 O1_4 C1_4 103.0(6) . . ?
C4_4 O1_4 Li4 133.3(5) . . ?
C1_4 O1_4 Li4 121.1(4) . . ?
C2_4 C1_4 O1_4 113.2(6) . . ?
C1_4 C2_4 C3_4 109.4(7) . . ?
C2_4 C3_4 C4_4 104.5(7) . . ?
O1_4 C4_4 C3_4 109.7(7) . . ?
C4_5 O1_5 C1_5 109.9(7) . . ?
C4_5 O1_5 Li4 129.1(7) . . ?
C1_5 O1_5 Li4 121.0(7) . . ?
C2_5 C1_5 O1_5 106.5(6) . . ?
C1_5 C2_5 C3_5 111.1(5) . . ?
C2_5 C3_5 C4_5 104.0(6) . . ?
O1_5 C4_5 C3_5 107.3(7) . . ?
C1_6 O1_6 C4_6 106.5(7) . . ?
C1_6 O1_6 Li4 128.7(7) . . ?
C4_6 O1_6 Li4 124.1(7) . . ?
O1_6 C1_6 C2_6 106.5(8) . . ?
C1_6 C2_6 C3_6 108.4(7) . . ?
C4_6 C3_6 C2_6 105.2(6) . . ?
C3_6 C4_6 O1_6 112.4(6) . . ?

_refine_diff_density_max         1.049
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.058



_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_1_AJ207xNeu
_database_code_depnum_ccdc_archive 'CCDC 2453331'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2025-05-22 deposited with the CCDC.	2025-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H68 N4 Na O3'
_chemical_formula_weight         772.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.3937(9)
_cell_length_b                   29.2341(19)
_cell_length_c                   10.7092(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.2700(10)
_cell_angle_gamma                90
_cell_volume                     4493.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.361
_cell_measurement_theta_max      26.23

_exptl_crystal_description       column
_exptl_crystal_colour            red/orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             1676
_exptl_transmission_factor_min   0.6827
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69075
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.393
_diffrn_reflns_theta_max         27.974
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10801
_reflns_number_gt                7341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disoder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+2.4849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10801
_refine_ls_number_parameters     564
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.47022(12) 0.62531(6) 0.61755(16) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.53555(13) 0.62949(6) 0.72120(17) 0.0290(4) Uani 1 1 d . . . . .
H2 H 0.515011 0.628965 0.803462 0.035 Uiso 1 1 calc R U . . .
C3 C 0.62921(13) 0.63434(6) 0.70468(18) 0.0301(4) Uani 1 1 d . . . . .
H3 H 0.673153 0.637316 0.774909 0.036 Uiso 1 1 calc R U . . .
C4 C 0.75189(13) 0.63863(6) 0.55145(18) 0.0284(4) Uani 1 1 d . . . . .
H4 H 0.800208 0.641974 0.616223 0.034 Uiso 1 1 calc R U . . .
C5 C 0.77301(12) 0.63754(6) 0.42837(17) 0.0275(4) Uani 1 1 d . . . . .
H5 H 0.835757 0.640313 0.407458 0.033 Uiso 1 1 calc R U . . .
C6 C 0.70125(12) 0.63230(6) 0.33458(17) 0.0238(4) Uani 1 1 d . . . . .
C7 C 0.58892(12) 0.63040(6) 0.47972(16) 0.0224(3) Uani 1 1 d . . . . .
C8 C 0.65893(12) 0.63480(6) 0.58133(16) 0.0243(4) Uani 1 1 d . . . . .
C9 C 0.37147(12) 0.61772(6) 0.63084(16) 0.0244(4) Uani 1 1 d . . . . .
C10 C 0.33666(14) 0.61576(7) 0.76087(17) 0.0320(4) Uani 1 1 d . . . . .
H10A H 0.270874 0.606792 0.754830 0.048 Uiso 1 1 calc R U . . .
H10B H 0.343386 0.645945 0.800323 0.048 Uiso 1 1 calc R U . . .
H10C H 0.373209 0.593284 0.811525 0.048 Uiso 1 1 calc R U . . .
C11 C 0.72305(12) 0.62774(6) 0.20167(17) 0.0241(4) Uani 1 1 d . . . . .
C12 C 0.64419(13) 0.61742(8) 0.10500(18) 0.0371(5) Uani 1 1 d . . . . .
H12A H 0.617255 0.646153 0.071990 0.056 Uiso 1 1 calc R U . . .
H12B H 0.596198 0.599699 0.143729 0.056 Uiso 1 1 calc R U . . .
H12C H 0.667903 0.599707 0.036474 0.056 Uiso 1 1 calc R U . . .
C13 C 0.21961(12) 0.60466(6) 0.53481(15) 0.0237(4) Uani 1 1 d . . . . .
C14 C 0.18361(12) 0.56078(6) 0.50482(17) 0.0274(4) Uani 1 1 d . . . . .
C15 C 0.08793(13) 0.55442(8) 0.50053(18) 0.0356(5) Uani 1 1 d . . . . .
H15 H 0.062995 0.524845 0.482690 0.043 Uiso 1 1 calc R U . . .
C16 C 0.02813(14) 0.58998(8) 0.52154(19) 0.0411(5) Uani 1 1 d . . . . .
H16 H -0.037168 0.584842 0.518610 0.049 Uiso 1 1 calc R U . . .
C17 C 0.06372(14) 0.63304(8) 0.54681(19) 0.0389(5) Uani 1 1 d . . . . .
H17 H 0.022118 0.657549 0.559447 0.047 Uiso 1 1 calc R U . . .
C18 C 0.15914(13) 0.64149(7) 0.55426(17) 0.0301(4) Uani 1 1 d . . . . .
C19 C 0.24861(14) 0.52186(6) 0.47686(19) 0.0337(4) Uani 1 1 d . . . . .
H19 H 0.307664 0.535675 0.450647 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2098(2) 0.49083(9) 0.3706(3) 0.0688(9) Uani 1 1 d . . . . .
H20A H 0.190214 0.509493 0.297297 0.103 Uiso 1 1 calc R U . . .
H20B H 0.156152 0.473825 0.397650 0.103 Uiso 1 1 calc R U . . .
H20C H 0.258115 0.469266 0.348699 0.103 Uiso 1 1 calc R U . . .
C21 C 0.27304(19) 0.49315(9) 0.5914(2) 0.0568(7) Uani 1 1 d . . . . .
H21A H 0.318752 0.469860 0.571960 0.085 Uiso 1 1 calc R U . . .
H21B H 0.216723 0.478180 0.617551 0.085 Uiso 1 1 calc R U . . .
H21C H 0.299524 0.512723 0.659344 0.085 Uiso 1 1 calc R U . . .
C22 C 0.19618(16) 0.68978(7) 0.57170(19) 0.0366(5) Uani 1 1 d . . . . .
H22 H 0.264832 0.687610 0.593363 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1538(2) 0.71564(9) 0.6773(2) 0.0596(7) Uani 1 1 d . . . . .
H23A H 0.183191 0.745803 0.687126 0.089 Uiso 1 1 calc R U . . .
H23B H 0.164373 0.698374 0.755469 0.089 Uiso 1 1 calc R U . . .
H23C H 0.086746 0.719378 0.657048 0.089 Uiso 1 1 calc R U . . .
C24 C 0.18161(19) 0.71593(8) 0.4484(2) 0.0490(6) Uani 1 1 d . . . . .
H24A H 0.212083 0.699499 0.382930 0.073 Uiso 1 1 calc R U . . .
H24B H 0.208639 0.746590 0.458646 0.073 Uiso 1 1 calc R U . . .
H24C H 0.114763 0.718487 0.424471 0.073 Uiso 1 1 calc R U . . .
C25 C 0.83837(11) 0.62409(6) 0.05613(17) 0.0258(4) Uani 1 1 d . . . . .
C26 C 0.85150(13) 0.66131(7) -0.02321(19) 0.0331(4) Uani 1 1 d . . . . .
C27 C 0.89461(14) 0.65354(8) -0.13317(19) 0.0387(5) Uani 1 1 d . . . . .
H27 H 0.905386 0.678546 -0.186868 0.046 Uiso 1 1 calc R U . . .
C28 C 0.92193(14) 0.61041(8) -0.16568(19) 0.0406(5) Uani 1 1 d . . . . .
H28 H 0.951688 0.605802 -0.240934 0.049 Uiso 1 1 calc R U . . .
C29 C 0.90602(13) 0.57362(8) -0.08850(18) 0.0355(5) Uani 1 1 d . . . . .
H29 H 0.923471 0.543771 -0.112881 0.043 Uiso 1 1 calc R U . . .
C30 C 0.86508(12) 0.57953(7) 0.02370(17) 0.0284(4) Uani 1 1 d . . . . .
C31 C 0.85445(13) 0.54004(6) 0.11395(18) 0.0317(4) Uani 1 1 d . . . . .
H31 H 0.795489 0.545094 0.155838 0.038 Uiso 1 1 calc R U . . .
C32 C 0.93442(15) 0.54018(7) 0.2153(2) 0.0384(5) Uani 1 1 d . . . . .
H32A H 0.993571 0.536478 0.176632 0.058 Uiso 1 1 calc R U . . .
H32B H 0.926379 0.514893 0.273582 0.058 Uiso 1 1 calc R U . . .
H32C H 0.934794 0.569252 0.260862 0.058 Uiso 1 1 calc R U . . .
C33 C 0.84751(16) 0.49313(8) 0.0506(2) 0.0485(6) Uani 1 1 d . . . . .
H33A H 0.799325 0.494002 -0.019011 0.073 Uiso 1 1 calc R U . . .
H33B H 0.831181 0.470030 0.111558 0.073 Uiso 1 1 calc R U . . .
H33C H 0.907569 0.485325 0.018677 0.073 Uiso 1 1 calc R U . . .
C34 C 0.82154(16) 0.70909(7) 0.0129(2) 0.0458(5) Uani 1 1 d . U . . .
H34A H 0.807716 0.705677 0.102539 0.069 Uiso 0.344(12) 1 calc R U P A 1
H34B H 0.767151 0.705804 0.065099 0.069 Uiso 0.656(12) 1 calc R U P A 2
C37 C 0.4591(2) 0.71695(13) 0.1708(2) 0.0750(9) Uani 1 1 d . . . . .
H37A H 0.421888 0.737242 0.112442 0.090 Uiso 1 1 calc R U . . .
H37B H 0.478304 0.689964 0.123188 0.090 Uiso 1 1 calc R U . . .
C38 C 0.54202(19) 0.74143(9) 0.2228(2) 0.0571(7) Uani 1 1 d . . . . .
H38A H 0.548954 0.771036 0.179563 0.069 Uiso 1 1 calc R U . . .
H38B H 0.598932 0.722954 0.214985 0.069 Uiso 1 1 calc R U . . .
C39 C 0.5243(2) 0.74877(9) 0.3597(2) 0.0601(7) Uani 1 1 d . . . . .
H39A H 0.567027 0.729869 0.415017 0.072 Uiso 1 1 calc R U . . .
H39B H 0.532692 0.781324 0.383414 0.072 Uiso 1 1 calc R U . . .
C40 C 0.4249(2) 0.73411(9) 0.3679(3) 0.0628(7) Uani 1 1 d . . . . .
H40A H 0.417008 0.718967 0.449106 0.075 Uiso 1 1 calc R U . . .
H40B H 0.382662 0.760853 0.359795 0.075 Uiso 1 1 calc R U . . .
C41 C 0.24678(16) 0.65122(10) 0.0729(2) 0.0490(6) Uani 1 1 d . . . . .
H41A H 0.291375 0.635743 0.020867 0.059 Uiso 1 1 calc R U . . .
H41B H 0.265975 0.683560 0.084185 0.059 Uiso 1 1 calc R U . . .
C42 C 0.14929(17) 0.64842(9) 0.0107(2) 0.0536(7) Uani 1 1 d . . . . .
H42A H 0.132529 0.676741 -0.036358 0.064 Uiso 1 1 calc R U . . .
H42B H 0.142485 0.621924 -0.046811 0.064 Uiso 1 1 calc R U . . .
C43 C 0.09081(14) 0.64262(8) 0.1204(2) 0.0403(5) Uani 1 1 d . . . . .
H43A H 0.077895 0.672397 0.159550 0.048 Uiso 1 1 calc R U . . .
H43B H 0.031127 0.627133 0.095389 0.048 Uiso 1 1 calc R U . . .
C44 C 0.15211(13) 0.61337(7) 0.20575(19) 0.0356(5) Uani 1 1 d . . . . .
H44A H 0.136046 0.616927 0.293522 0.043 Uiso 1 1 calc R U . . .
H44B H 0.145504 0.580756 0.181861 0.043 Uiso 1 1 calc R U . . .
C45 C 0.48974(17) 0.53106(8) 0.2891(2) 0.0513(6) Uani 1 1 d . . . . .
H45A H 0.464562 0.518457 0.365445 0.062 Uiso 0.528(6) 1 calc R U P B 1
H45B H 0.548687 0.547393 0.312691 0.062 Uiso 0.528(6) 1 calc R U P B 1
H45C H 0.548868 0.531546 0.247418 0.062 Uiso 0.472(6) 1 calc R U P B 2
H45D H 0.502687 0.542557 0.375564 0.062 Uiso 0.472(6) 1 calc R U P B 2
N1 N 0.80821(10) 0.63154(5) 0.17710(14) 0.0273(3) Uani 1 1 d . . . . .
N2 N 0.61069(10) 0.62946(5) 0.35860(13) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.49702(10) 0.62642(5) 0.49772(13) 0.0238(3) Uani 1 1 d . . . . .
N4 N 0.31643(10) 0.61220(5) 0.52954(13) 0.0229(3) Uani 1 1 d . . . . .
Na1 Na 0.38349(5) 0.62582(2) 0.32695(6) 0.02554(17) Uani 1 1 d . . . . .
O1 O 0.40479(11) 0.70279(5) 0.26645(14) 0.0447(4) Uani 1 1 d . . . . .
O2 O 0.24516(9) 0.62903(5) 0.19163(12) 0.0339(3) Uani 1 1 d . . . . .
O3 O 0.42335(11) 0.56063(5) 0.22266(15) 0.0470(4) Uani 1 1 d . . . . .
C35 C 0.9081(7) 0.7464(4) 0.019(2) 0.077(4) Uani 0.344(12) 1 d . U P A 1
H35 H 0.926183 0.752380 -0.066249 0.115 Uiso 0.344(12) 1 calc R U P A 1
H35B H 0.961528 0.733979 0.069816 0.115 Uiso 0.344(12) 1 calc R U P A 1
H35C H 0.887959 0.775042 0.055937 0.115 Uiso 0.344(12) 1 calc R U P A 1
C36 C 0.7429(6) 0.7281(3) -0.0413(18) 0.079(5) Uani 0.344(12) 1 d . U P A 1
H36A H 0.728650 0.756161 0.003637 0.118 Uiso 0.344(12) 1 calc R U P A 1
H36B H 0.691156 0.706497 -0.037875 0.118 Uiso 0.344(12) 1 calc R U P A 1
H36C H 0.752049 0.735482 -0.128783 0.118 Uiso 0.344(12) 1 calc R U P A 1
C46 C 0.5043(3) 0.49314(14) 0.1928(5) 0.0502(14) Uani 0.528(6) 1 d . . P B 1
H46A H 0.561186 0.499082 0.148851 0.060 Uiso 0.528(6) 1 calc R U P B 1
H46B H 0.510562 0.462980 0.234654 0.060 Uiso 0.528(6) 1 calc R U P B 1
C47 C 0.4188(4) 0.4941(2) 0.1016(7) 0.0579(17) Uani 0.528(6) 1 d . . P B 1
H47A H 0.433252 0.483365 0.017526 0.070 Uiso 0.528(6) 1 calc R U P B 1
H47B H 0.367875 0.475260 0.131686 0.070 Uiso 0.528(6) 1 calc R U P B 1
C48 C 0.3943(4) 0.5442(2) 0.1004(6) 0.0444(14) Uani 0.528(6) 1 d . . P B 1
H48A H 0.427407 0.560610 0.036057 0.053 Uiso 0.528(6) 1 calc R U P B 1
H48B H 0.326439 0.548531 0.082424 0.053 Uiso 0.528(6) 1 calc R U P B 1
C35A C 0.8926(4) 0.7327(2) 0.0856(6) 0.0594(16) Uani 0.656(12) 1 d . U P A 2
H17D H 0.870383 0.763230 0.106305 0.089 Uiso 0.656(12) 1 calc R U P A 2
H17E H 0.947787 0.735468 0.037734 0.089 Uiso 0.656(12) 1 calc R U P A 2
H17F H 0.908804 0.715616 0.162923 0.089 Uiso 0.656(12) 1 calc R U P A 2
C36A C 0.7876(6) 0.73680(15) -0.1085(5) 0.064(2) Uani 0.656(12) 1 d . U P A 2
H18D H 0.841710 0.746661 -0.151920 0.096 Uiso 0.656(12) 1 calc R U P A 2
H18E H 0.752245 0.763696 -0.084785 0.096 Uiso 0.656(12) 1 calc R U P A 2
H18F H 0.747681 0.717265 -0.164161 0.096 Uiso 0.656(12) 1 calc R U P A 2
C46A C 0.4574(4) 0.48669(16) 0.2931(5) 0.0467(15) Uani 0.472(6) 1 d . . P B 2
H46C H 0.417068 0.482137 0.362951 0.056 Uiso 0.472(6) 1 calc R U P B 2
H46D H 0.509301 0.464381 0.300533 0.056 Uiso 0.472(6) 1 calc R U P B 2
C47A C 0.4016(5) 0.4832(2) 0.1649(6) 0.0457(14) Uani 0.472(6) 1 d . . P B 2
H47C H 0.441338 0.472373 0.099284 0.055 Uiso 0.472(6) 1 calc R U P B 2
H47D H 0.347673 0.462351 0.168652 0.055 Uiso 0.472(6) 1 calc R U P B 2
C48A C 0.3706(5) 0.5318(2) 0.1415(7) 0.0440(16) Uani 0.472(6) 1 d . . P B 2
H48C H 0.379038 0.540317 0.053592 0.053 Uiso 0.472(6) 1 calc R U P B 2
H48D H 0.303662 0.534849 0.155724 0.053 Uiso 0.472(6) 1 calc R U P B 2


_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 N3 1.368(2) . ?
C1 C2 1.406(3) . ?
C1 C9 1.456(2) . ?
C2 C3 1.380(3) . ?
C3 C8 1.419(3) . ?
C4 C5 1.375(3) . ?
C4 C8 1.403(2) . ?
C5 C6 1.394(3) . ?
C6 N2 1.350(2) . ?
C6 C11 1.486(2) . ?
C7 N3 1.356(2) . ?
C7 N2 1.357(2) . ?
C7 C8 1.433(2) . ?
C9 N4 1.305(2) . ?
C9 C10 1.516(2) . ?
C11 N1 1.277(2) . ?
C11 C12 1.509(3) . ?
C13 C18 1.410(2) . ?
C13 C14 1.411(3) . ?
C13 N4 1.416(2) . ?
C14 C15 1.387(3) . ?
C14 C19 1.517(3) . ?
C15 C16 1.379(3) . ?
C16 C17 1.378(3) . ?
C17 C18 1.392(3) . ?
C18 C22 1.516(3) . ?
C19 C21 1.507(3) . ?
C19 C20 1.528(3) . ?
C22 C23 1.524(3) . ?
C22 C24 1.527(3) . ?
C25 C26 1.402(3) . ?
C25 C30 1.409(3) . ?
C25 N1 1.414(2) . ?
C26 C27 1.390(3) . ?
C26 C34 1.520(3) . ?
C27 C28 1.373(3) . ?
C28 C29 1.386(3) . ?
C29 C30 1.388(3) . ?
C30 C31 1.521(3) . ?
C31 C32 1.522(3) . ?
C31 C33 1.530(3) . ?
C34 C36 1.352(9) . ?
C34 C35A 1.417(6) . ?
C34 C36A 1.578(5) . ?
C34 C35 1.654(10) . ?
C37 O1 1.397(3) . ?
C37 C38 1.465(4) . ?
C38 C39 1.522(4) . ?
C39 C40 1.503(4) . ?
C40 O1 1.433(3) . ?
C41 O2 1.429(2) . ?
C41 C42 1.510(3) . ?
C42 C43 1.504(3) . ?
C43 C44 1.492(3) . ?
C44 O2 1.434(2) . ?
C45 C46A 1.380(5) . ?
C45 O3 1.437(3) . ?
C45 C46 1.538(5) . ?
N3 Na1 2.3601(16) . ?
N4 Na1 2.4718(15) . ?
Na1 O3 2.3030(16) . ?
Na1 O1 2.3676(16) . ?
Na1 O2 2.3756(14) . ?
O3 C48A 1.395(7) . ?
O3 C48 1.428(6) . ?
C46 C47 1.513(8) . ?
C47 C48 1.506(9) . ?
C46A C47A 1.541(8) . ?
C47A C48A 1.505(9) . ?

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
N3 C1 C2 121.34(16) . . ?
N3 C1 C9 116.16(15) . . ?
C2 C1 C9 122.45(16) . . ?
C3 C2 C1 120.67(17) . . ?
C2 C3 C8 119.05(16) . . ?
C5 C4 C8 119.96(16) . . ?
C4 C5 C6 119.22(16) . . ?
N2 C6 C5 122.92(16) . . ?
N2 C6 C11 116.92(15) . . ?
C5 C6 C11 120.11(15) . . ?
N3 C7 N2 115.54(15) . . ?
N3 C7 C8 122.56(15) . . ?
N2 C7 C8 121.89(15) . . ?
C4 C8 C3 124.88(16) . . ?
C4 C8 C7 117.56(16) . . ?
C3 C8 C7 117.55(16) . . ?
N4 C9 C1 118.31(15) . . ?
N4 C9 C10 122.51(16) . . ?
C1 C9 C10 119.17(16) . . ?
N1 C11 C6 117.62(16) . . ?
N1 C11 C12 124.09(16) . . ?
C6 C11 C12 118.25(15) . . ?
C18 C13 C14 120.49(17) . . ?
C18 C13 N4 120.48(16) . . ?
C14 C13 N4 118.57(15) . . ?
C15 C14 C13 118.44(18) . . ?
C15 C14 C19 121.21(18) . . ?
C13 C14 C19 120.35(16) . . ?
C16 C15 C14 121.6(2) . . ?
C17 C16 C15 119.55(18) . . ?
C16 C17 C18 121.61(19) . . ?
C17 C18 C13 118.26(19) . . ?
C17 C18 C22 120.60(18) . . ?
C13 C18 C22 120.94(17) . . ?
C21 C19 C14 111.54(17) . . ?
C21 C19 C20 109.03(19) . . ?
C14 C19 C20 113.30(19) . . ?
C18 C22 C23 113.39(19) . . ?
C18 C22 C24 109.60(17) . . ?
C23 C22 C24 110.87(18) . . ?
C26 C25 C30 121.11(17) . . ?
C26 C25 N1 120.01(17) . . ?
C30 C25 N1 118.46(16) . . ?
C27 C26 C25 118.38(19) . . ?
C27 C26 C34 121.23(19) . . ?
C25 C26 C34 120.36(18) . . ?
C28 C27 C26 121.27(19) . . ?
C27 C28 C29 119.88(19) . . ?
C28 C29 C30 121.3(2) . . ?
C29 C30 C25 118.01(18) . . ?
C29 C30 C31 121.68(18) . . ?
C25 C30 C31 120.20(16) . . ?
C30 C31 C32 110.16(16) . . ?
C30 C31 C33 113.89(17) . . ?
C32 C31 C33 109.85(17) . . ?
C36 C34 C26 120.9(5) . . ?
C35A C34 C26 112.3(3) . . ?
C35A C34 C36A 111.7(3) . . ?
C26 C34 C36A 109.8(3) . . ?
C36 C34 C35 110.4(6) . . ?
C26 C34 C35 112.9(5) . . ?
O1 C37 C38 110.5(2) . . ?
C37 C38 C39 104.2(2) . . ?
C40 C39 C38 104.1(2) . . ?
O1 C40 C39 106.1(2) . . ?
O2 C41 C42 106.94(17) . . ?
C43 C42 C41 102.58(17) . . ?
C44 C43 C42 101.72(18) . . ?
O2 C44 C43 105.48(16) . . ?
C46A C45 O3 111.6(3) . . ?
O3 C45 C46 102.8(2) . . ?
C11 N1 C25 122.69(15) . . ?
C6 N2 C7 118.41(15) . . ?
C7 N3 C1 118.80(15) . . ?
C7 N3 Na1 121.13(11) . . ?
C1 N3 Na1 119.97(11) . . ?
C9 N4 C13 121.63(14) . . ?
C9 N4 Na1 117.21(11) . . ?
C13 N4 Na1 120.65(10) . . ?
O3 Na1 N3 101.47(6) . . ?
O3 Na1 O1 127.71(6) . . ?
N3 Na1 O1 96.24(6) . . ?
O3 Na1 O2 87.97(5) . . ?
N3 Na1 O2 166.63(6) . . ?
O1 Na1 O2 85.14(6) . . ?
O3 Na1 N4 114.83(6) . . ?
N3 Na1 N4 67.30(5) . . ?
O1 Na1 N4 117.41(6) . . ?
O2 Na1 N4 100.22(5) . . ?
C37 O1 C40 105.90(19) . . ?
C37 O1 Na1 124.98(18) . . ?
C40 O1 Na1 115.00(14) . . ?
C41 O2 C44 108.41(14) . . ?
C41 O2 Na1 119.49(12) . . ?
C44 O2 Na1 132.07(11) . . ?
C48A O3 C45 104.8(3) . . ?
C48 O3 C45 112.9(3) . . ?
C48A O3 Na1 131.2(3) . . ?
C48 O3 Na1 131.0(3) . . ?
C45 O3 Na1 116.00(13) . . ?
C47 C46 C45 105.9(3) . . ?
C48 C47 C46 101.7(4) . . ?
O3 C48 C47 105.5(5) . . ?
C45 C46A C47A 100.9(4) . . ?
C48A C47A C46A 102.4(5) . . ?
O3 C48A C47A 109.0(5) . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.045



_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_7_MM24_223_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2453335'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2025-05-22 deposited with the CCDC.	2025-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Al I2 Li N4'
_chemical_formula_weight         820.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   29.5651(3)
_cell_length_b                   29.5651(3)
_cell_length_c                   19.1744(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16760.2(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9784
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.31

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             6560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.548
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            235774
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.377
_diffrn_reflns_theta_max         30.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12835
_reflns_number_gt                10844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE,Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0054P)²+110.3053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12835
_refine_ls_number_parameters     483
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.28348(11) 0.84535(11) 0.14358(16) 0.0227(6) Uani 1 1 d . . . . .
C2 C 0.27576(11) 0.86314(11) 0.21109(18) 0.0265(6) Uani 1 1 d . . . . .
H2 H 0.291875 0.889335 0.225444 0.032 Uiso 1 1 calc R U . . .
C3 C 0.24610(11) 0.84387(11) 0.25556(17) 0.0259(6) Uani 1 1 d . . . . .
H3 H 0.241643 0.856485 0.300607 0.031 Uiso 1 1 calc R U . . .
C4 C 0.19093(11) 0.78171(12) 0.27817(16) 0.0253(6) Uani 1 1 d . . . . .
H4 H 0.185747 0.792283 0.324264 0.030 Uiso 1 1 calc R U . . .
C5 C 0.16830(11) 0.74385(11) 0.25409(16) 0.0244(6) Uani 1 1 d . . . . .
H5 H 0.148085 0.727996 0.283861 0.029 Uiso 1 1 calc R U . . .
C6 C 0.17530(10) 0.72917(11) 0.18622(15) 0.0213(6) Uani 1 1 d . . . . .
C7 C 0.22815(10) 0.78700(10) 0.16564(15) 0.0188(5) Uani 1 1 d . . . . .
C8 C 0.22131(10) 0.80437(11) 0.23498(15) 0.0211(6) Uani 1 1 d . . . . .
C9 C 0.31391(11) 0.86180(10) 0.09418(17) 0.0237(6) Uani 1 1 d . . . . .
C10 C 0.34418(14) 0.90138(14) 0.1079(2) 0.0398(9) Uani 1 1 d . . . . .
H10A H 0.374378 0.895146 0.089133 0.060 Uiso 1 1 calc R U . . .
H10B H 0.346277 0.906574 0.158256 0.060 Uiso 1 1 calc R U . . .
H10C H 0.331703 0.928348 0.085222 0.060 Uiso 1 1 calc R U . . .
C11 C 0.15094(10) 0.69068(11) 0.15638(17) 0.0223(6) Uani 1 1 d . . . . .
C12 C 0.11857(11) 0.66432(14) 0.20113(19) 0.0331(8) Uani 1 1 d . . . . .
H12A H 0.097943 0.685237 0.224795 0.050 Uiso 1 1 calc R U . . .
H12B H 0.135568 0.647001 0.235954 0.050 Uiso 1 1 calc R U . . .
H12C H 0.101103 0.643529 0.171820 0.050 Uiso 1 1 calc R U . . .
C13 C 0.34603(10) 0.85482(10) -0.02169(16) 0.0213(6) Uani 1 1 d . . . . .
C14 C 0.38961(11) 0.83533(10) -0.02459(17) 0.0232(6) Uani 1 1 d . . . . .
C15 C 0.41918(12) 0.85015(12) -0.07671(19) 0.0309(7) Uani 1 1 d . . . . .
H15 H 0.448572 0.837307 -0.079711 0.037 Uiso 1 1 calc R U . . .
C16 C 0.40657(13) 0.88301(13) -0.12379(19) 0.0347(8) Uani 1 1 d . . . . .
H16 H 0.427318 0.892866 -0.158431 0.042 Uiso 1 1 calc R U . . .
C17 C 0.36380(13) 0.90162(12) -0.12067(19) 0.0342(8) Uani 1 1 d . . . . .
H17 H 0.355388 0.924087 -0.153639 0.041 Uiso 1 1 calc R U . . .
C18 C 0.33266(12) 0.88812(11) -0.07010(18) 0.0273(7) Uani 1 1 d . . . . .
C19 C 0.40475(11) 0.79873(11) 0.02583(19) 0.0275(7) Uani 1 1 d . . . . .
H19 H 0.377873 0.789665 0.054247 0.033 Uiso 1 1 calc R U . . .
C20 C 0.42197(17) 0.75664(14) -0.0117(3) 0.0485(11) Uani 1 1 d . . . . .
H20A H 0.398886 0.745931 -0.044415 0.073 Uiso 1 1 calc R U . . .
H20B H 0.428413 0.732901 0.022588 0.073 Uiso 1 1 calc R U . . .
H20C H 0.449685 0.764045 -0.037280 0.073 Uiso 1 1 calc R U . . .
C21 C 0.44092(19) 0.81598(15) 0.0759(3) 0.0561(13) Uani 1 1 d . . . . .
H21A H 0.467332 0.826155 0.049329 0.084 Uiso 1 1 calc R U . . .
H21B H 0.449884 0.791555 0.107603 0.084 Uiso 1 1 calc R U . . .
H21C H 0.428792 0.841319 0.103068 0.084 Uiso 1 1 calc R U . . .
C22 C 0.28520(13) 0.90816(12) -0.0696(2) 0.0363(8) Uani 1 1 d . . . . .
H22 H 0.267583 0.893239 -0.031453 0.044 Uiso 1 1 calc R U . A 1
C25 C 0.13409(10) 0.64617(11) 0.05621(16) 0.0233(6) Uani 1 1 d . . . . .
C26 C 0.14608(11) 0.60060(11) 0.06378(17) 0.0243(6) Uani 1 1 d . . . . .
C27 C 0.12117(12) 0.56831(13) 0.02672(18) 0.0311(7) Uani 1 1 d . . . . .
H27 H 0.128608 0.537191 0.031208 0.037 Uiso 1 1 calc R U . . .
C28 C 0.08599(13) 0.58102(15) -0.0162(2) 0.0390(9) Uani 1 1 d . . . . .
H28 H 0.068945 0.558682 -0.040231 0.047 Uiso 1 1 calc R U . . .
C29 C 0.07551(14) 0.62632(15) -0.0242(2) 0.0425(10) Uani 1 1 d . . . . .
H29 H 0.051682 0.634680 -0.054881 0.051 Uiso 1 1 calc R U . . .
C30 C 0.09907(12) 0.66013(13) 0.0115(2) 0.0337(8) Uani 1 1 d . . . . .
C31 C 0.18640(12) 0.58648(12) 0.1072(2) 0.0307(7) Uani 1 1 d . . . . .
H31 H 0.195120 0.612859 0.136942 0.037 Uiso 1 1 calc R U . . .
C32 C 0.22627(14) 0.57564(18) 0.0604(3) 0.0554(13) Uani 1 1 d . . . . .
H32A H 0.217823 0.551585 0.027753 0.083 Uiso 1 1 calc R U . . .
H32B H 0.251840 0.565558 0.088994 0.083 Uiso 1 1 calc R U . . .
H32C H 0.234945 0.602761 0.034252 0.083 Uiso 1 1 calc R U . . .
C33 C 0.17642(16) 0.54695(15) 0.1555(2) 0.0482(11) Uani 1 1 d . . . . .
H33A H 0.170633 0.519745 0.127714 0.072 Uiso 1 1 calc R U . . .
H33B H 0.149735 0.553897 0.183880 0.072 Uiso 1 1 calc R U . . .
H33C H 0.202459 0.541729 0.186098 0.072 Uiso 1 1 calc R U . . .
N1 N 0.25812(9) 0.80701(8) 0.12191(13) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.20538(8) 0.75089(8) 0.14211(13) 0.0188(5) Uani 1 1 d . . . . .
N3 N 0.31490(9) 0.83987(9) 0.03091(14) 0.0217(5) Uani 1 1 d . . . . .
N4 N 0.15912(8) 0.68095(9) 0.09055(14) 0.0212(5) Uani 1 1 d . . . . .
C23 C 0.2861(2) 0.9594(2) -0.0553(6) 0.058(3) Uani 0.798(19) 1 d . . P B 1
H23A H 0.302077 0.974775 -0.093274 0.087 Uiso 0.798(19) 1 calc R U P B 1
H23B H 0.301766 0.965156 -0.011142 0.087 Uiso 0.798(19) 1 calc R U P B 1
H23C H 0.255052 0.970816 -0.052393 0.087 Uiso 0.798(19) 1 calc R U P B 1
C24 C 0.2609(3) 0.8995(3) -0.1383(4) 0.0492(18) Uani 0.798(19) 1 d . . P B 1
H24A H 0.277689 0.913953 -0.176383 0.074 Uiso 0.798(19) 1 calc R U P B 1
H24B H 0.230320 0.912108 -0.136095 0.074 Uiso 0.798(19) 1 calc R U P B 1
H24C H 0.259196 0.866849 -0.146758 0.074 Uiso 0.798(19) 1 calc R U P B 1
C34 C 0.0883(3) 0.7087(3) 0.0035(6) 0.0479(19) Uani 0.798(19) 1 d . U P B 1
H34 H 0.117429 0.725414 0.010028 0.057 Uiso 0.798(19) 1 calc R U P B 1
C35 C 0.0565(3) 0.7250(3) 0.0612(6) 0.058(2) Uani 0.798(19) 1 d . U P B 1
H35A H 0.050988 0.757499 0.055636 0.086 Uiso 0.798(19) 1 calc R U P B 1
H35B H 0.070406 0.719366 0.106745 0.086 Uiso 0.798(19) 1 calc R U P B 1
H35C H 0.027773 0.708626 0.058058 0.086 Uiso 0.798(19) 1 calc R U P B 1
C36 C 0.0699(4) 0.7230(4) -0.0673(6) 0.071(3) Uani 0.798(19) 1 d . U P B 1
H36A H 0.092198 0.716023 -0.103603 0.106 Uiso 0.798(19) 1 calc R U P B 1
H36B H 0.063885 0.755607 -0.067068 0.106 Uiso 0.798(19) 1 calc R U P B 1
H36C H 0.041777 0.706614 -0.076934 0.106 Uiso 0.798(19) 1 calc R U P B 1
I1 I 0.29932(2) 0.71147(2) 0.01269(2) 0.02198(8) Uani 0.7730(11) 1 d . . P C 1
I2 I 0.20270(2) 0.79694(2) -0.04524(2) 0.02312(8) Uani 0.7730(11) 1 d . . P C 1
Al1 Al 0.27343(6) 0.79364(6) 0.03195(7) 0.0170(3) Uani 0.7730(11) 1 d . . P C 1
Li1 Li 0.2712(14) 0.7917(14) 0.0136(17) 0.0170(3) Uani 0.229(18) 1 d . . P C 1
C23A C 0.2807(9) 0.9484(11) -0.0173(15) 0.050(7) Uani 0.202(19) 1 d . . P B 2
H23D H 0.249500 0.959643 -0.017691 0.075 Uiso 0.202(19) 1 calc R U P B 2
H23E H 0.301288 0.972777 -0.031087 0.075 Uiso 0.202(19) 1 calc R U P B 2
H23F H 0.288429 0.938056 0.029796 0.075 Uiso 0.202(19) 1 calc R U P B 2
C24A C 0.2715(13) 0.924(2) -0.141(2) 0.091(16) Uani 0.202(19) 1 d . . P B 2
H24D H 0.238812 0.919806 -0.146527 0.136 Uiso 0.202(19) 1 calc R U P B 2
H24E H 0.287443 0.905706 -0.176032 0.136 Uiso 0.202(19) 1 calc R U P B 2
H24F H 0.279353 0.955673 -0.146463 0.136 Uiso 0.202(19) 1 calc R U P B 2
C34A C 0.0789(16) 0.7138(17) 0.016(3) 0.053(4) Uani 0.202(19) 1 d . U P B 2
H34A H 0.103920 0.736156 0.022282 0.063 Uiso 0.202(19) 1 calc R U P B 2
C35A C 0.0454(13) 0.7144(12) 0.080(2) 0.051(5) Uani 0.202(19) 1 d . U P B 2
H35D H 0.022790 0.690460 0.073951 0.077 Uiso 0.202(19) 1 calc R U P B 2
H35E H 0.030140 0.743847 0.081790 0.077 Uiso 0.202(19) 1 calc R U P B 2
H35F H 0.062284 0.709438 0.122955 0.077 Uiso 0.202(19) 1 calc R U P B 2
C36A C 0.0520(12) 0.7225(16) -0.054(2) 0.060(5) Uani 0.202(19) 1 d . U P B 2
H36D H 0.046463 0.755048 -0.058898 0.090 Uiso 0.202(19) 1 calc R U P B 2
H36E H 0.022990 0.706485 -0.051888 0.090 Uiso 0.202(19) 1 calc R U P B 2
H36F H 0.069707 0.711556 -0.093313 0.090 Uiso 0.202(19) 1 calc R U P B 2
I1A I 0.28170(4) 0.69172(4) 0.02214(5) 0.0275(3) Uani 0.2270(11) 1 d . . P C 2
I2A I 0.18625(5) 0.77459(5) -0.04473(5) 0.0330(4) Uani 0.2270(11) 1 d . . P C 2
Al1A Al 0.2041(14) 0.7193(13) 0.0579(14) 0.023(2) Uani 0.2270(11) 1 d . . P C 2
Li1A Li 0.203(2) 0.722(2) 0.048(2) 0.023(2) Uani 0.771(18) 1 d . . P C 2


_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 C9 1.394(4) . ?
C1 C2 1.416(4) . ?
C1 N1 1.421(4) . ?
C2 C3 1.349(5) . ?
C3 C8 1.434(5) . ?
C4 C5 1.383(5) . ?
C4 C8 1.393(5) . ?
C5 C6 1.387(4) . ?
C6 N2 1.385(4) . ?
C6 C11 1.463(4) . ?
C6 Li1A 2.78(5) . ?
C7 N2 1.340(4) . ?
C7 N1 1.356(4) . ?
C7 C8 1.440(4) . ?
C9 N3 1.376(4) . ?
C9 C10 1.496(5) . ?
C11 N4 1.317(4) . ?
C11 C12 1.503(4) . ?
C11 Li1A 2.75(5) . ?
C13 C18 1.410(4) . ?
C13 C14 1.412(4) . ?
C13 N3 1.435(4) . ?
C14 C15 1.398(4) . ?
C14 C19 1.519(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.380(6) . ?
C17 C18 1.395(5) . ?
C18 C22 1.523(5) . ?
C19 C20 1.525(5) . ?
C19 C21 1.525(5) . ?
C22 C24A 1.50(4) . ?
C22 C24 1.523(8) . ?
C22 C23 1.539(7) . ?
C22 C23A 1.56(3) . ?
C25 C26 1.401(5) . ?
C25 C30 1.406(4) . ?
C25 N4 1.428(4) . ?
C26 C27 1.399(4) . ?
C26 C31 1.513(4) . ?
C27 C28 1.378(5) . ?
C28 C29 1.383(6) . ?
C29 C30 1.398(5) . ?
C30 C34 1.479(10) . ?
C30 C34A 1.70(5) . ?
C31 C32 1.516(6) . ?
C31 C33 1.520(5) . ?
N1 Al1 1.827(3) . ?
N1 Li1 2.16(3) . ?
N2 Al1A 1.87(4) . ?
N2 Li1A 1.99(6) . ?
N3 Al1 1.836(3) . ?
N3 Li1 1.95(4) . ?
N4 Al1A 1.86(4) . ?
N4 Li1A 1.96(6) . ?
C34 C36 1.523(11) . ?
C34 C35 1.530(11) . ?
I1 Li1 2.51(4) . ?
I1 Al1 2.5737(17) . ?
I2 Li1 2.32(4) . ?
I2 Al1 2.5637(16) . ?
C34A C35A 1.57(5) . ?
C34A C36A 1.58(5) . ?
I1A Al1A 2.53(4) . ?
I1A Li1A 2.54(7) . ?
I2A Li1A 2.41(4) . ?
I2A Al1A 2.61(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
C9 C1 C2 126.6(3) . . ?
C9 C1 N1 114.8(3) . . ?
C2 C1 N1 118.6(3) . . ?
C3 C2 C1 121.7(3) . . ?
C2 C3 C8 120.1(3) . . ?
C5 C4 C8 120.2(3) . . ?
C4 C5 C6 119.6(3) . . ?
N2 C6 C5 121.6(3) . . ?
N2 C6 C11 116.0(3) . . ?
C5 C6 C11 122.5(3) . . ?
N2 C6 Li1A 42.4(14) . . ?
C5 C6 Li1A 163.7(14) . . ?
C11 C6 Li1A 73.6(14) . . ?
N2 C7 N1 117.9(3) . . ?
N2 C7 C8 121.6(3) . . ?
N1 C7 C8 120.5(3) . . ?
C4 C8 C3 123.9(3) . . ?
C4 C8 C7 117.9(3) . . ?
C3 C8 C7 118.2(3) . . ?
N3 C9 C1 116.6(3) . . ?
N3 C9 C10 120.7(3) . . ?
C1 C9 C10 122.7(3) . . ?
N4 C11 C6 117.0(3) . . ?
N4 C11 C12 123.4(3) . . ?
C6 C11 C12 119.6(3) . . ?
N4 C11 Li1A 41.3(14) . . ?
C6 C11 Li1A 75.8(14) . . ?
C12 C11 Li1A 164.7(14) . . ?
C18 C13 C14 121.0(3) . . ?
C18 C13 N3 119.9(3) . . ?
C14 C13 N3 119.2(3) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C19 119.6(3) . . ?
C13 C14 C19 122.3(3) . . ?
C16 C15 C14 121.3(4) . . ?
C15 C16 C17 120.1(3) . . ?
C16 C17 C18 121.4(3) . . ?
C17 C18 C13 118.2(3) . . ?
C17 C18 C22 120.1(3) . . ?
C13 C18 C22 121.7(3) . . ?
C14 C19 C20 112.3(3) . . ?
C14 C19 C21 111.7(3) . . ?
C20 C19 C21 109.6(3) . . ?
C24A C22 C18 111.2(15) . . ?
C24 C22 C18 111.3(5) . . ?
C24 C22 C23 109.1(5) . . ?
C18 C22 C23 111.6(4) . . ?
C24A C22 C23A 109.2(19) . . ?
C18 C22 C23A 112.3(10) . . ?
C26 C25 C30 122.1(3) . . ?
C26 C25 N4 120.9(3) . . ?
C30 C25 N4 116.8(3) . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 C31 120.4(3) . . ?
C25 C26 C31 121.5(3) . . ?
C28 C27 C26 121.0(4) . . ?
C27 C28 C29 120.0(3) . . ?
C28 C29 C30 121.7(3) . . ?
C29 C30 C25 117.1(3) . . ?
C29 C30 C34 122.4(5) . . ?
C25 C30 C34 120.4(5) . . ?
C29 C30 C34A 121.2(18) . . ?
C25 C30 C34A 120.1(18) . . ?
C26 C31 C32 110.2(3) . . ?
C26 C31 C33 113.2(3) . . ?
C32 C31 C33 110.4(3) . . ?
C7 N1 C1 120.8(3) . . ?
C7 N1 Al1 130.7(2) . . ?
C1 N1 Al1 108.5(2) . . ?
C7 N1 Li1 128.3(11) . . ?
C1 N1 Li1 110.7(11) . . ?
Al1 N1 Li1 4.1(11) . . ?
C7 N2 C6 119.1(3) . . ?
C7 N2 Al1A 134.4(11) . . ?
C6 N2 Al1A 106.5(11) . . ?
C7 N2 Li1A 131.2(18) . . ?
C6 N2 Li1A 109.6(18) . . ?
Al1A N2 Li1A 5(2) . . ?
C9 N3 C13 119.2(2) . . ?
C9 N3 Al1 109.1(2) . . ?
C13 N3 Al1 131.7(2) . . ?
C9 N3 Li1 118.7(11) . . ?
C13 N3 Li1 122.0(11) . . ?
Al1 N3 Li1 10.4(10) . . ?
C11 N4 C25 120.3(3) . . ?
C11 N4 Al1A 108.7(11) . . ?
C25 N4 Al1A 131.0(11) . . ?
C11 N4 Li1A 112.5(18) . . ?
C25 N4 Li1A 127.0(17) . . ?
Al1A N4 Li1A 5(2) . . ?
C30 C34 C36 116.1(8) . . ?
C30 C34 C35 111.3(8) . . ?
C36 C34 C35 109.7(6) . . ?
Li1 I1 Al1 8.1(7) . . ?
Li1 I2 Al1 6.4(9) . . ?
N1 Al1 N3 90.84(13) . . ?
N1 Al1 I2 109.57(11) . . ?
N3 Al1 I2 120.66(12) . . ?
N1 Al1 I1 114.42(11) . . ?
N3 Al1 I1 120.16(12) . . ?
I2 Al1 I1 101.28(5) . . ?
N3 Li1 N1 78.6(12) . . ?
N3 Li1 I2 128(2) . . ?
N1 Li1 I2 107.3(17) . . ?
N3 Li1 I1 118.1(19) . . ?
N1 Li1 I1 105.2(15) . . ?
I2 Li1 I1 110.3(15) . . ?
C35A C34A C36A 110(3) . . ?
C35A C34A C30 106(3) . . ?
C36A C34A C30 107(3) . . ?
Al1A I1A Li1A 4.8(14) . . ?
Li1A I2A Al1A 1(2) . . ?
N4 Al1A N2 91.6(14) . . ?
N4 Al1A I1A 123.0(17) . . ?
N2 Al1A I1A 112.2(16) . . ?
N4 Al1A I2A 119.4(16) . . ?
N2 Al1A I2A 110.1(16) . . ?
I1A Al1A I2A 100.4(11) . . ?
N4 Li1A N2 85(2) . . ?
N4 Li1A I2A 125(3) . . ?
N2 Li1A I2A 114(3) . . ?
N4 Li1A I1A 118(3) . . ?
N2 Li1A I1A 107(3) . . ?
I2A Li1A I1A 106(2) . . ?
N4 Li1A C11 26.2(7) . . ?
N2 Li1A C11 58.6(13) . . ?
I2A Li1A C11 131(3) . . ?
I1A Li1A C11 122.5(18) . . ?
N4 Li1A C6 56.9(13) . . ?
N2 Li1A C6 28.0(8) . . ?
I2A Li1A C6 127(3) . . ?
I1A Li1A C6 118.8(18) . . ?
C11 Li1A C6 30.7(6) . . ?

_refine_diff_density_max         0.963
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.101


