#------------------------------------------------------------------------------
#$Date: 2022-03-04 01:12:45 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566534
loop_
_publ_author_name
'Weinert, Hanns Micha'
'Wölper, Christoph'
'Schulz, Stephan'
_publ_section_title
;
 Synthesis of Distibiranes and Azadistibiranes by Cycloaddition Reactions
 of Distibenes with Diazomethanes and Azides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00314G
_journal_year                    2022
_chemical_formula_sum            'C81 H112 Ga2 N8 Sb2'
_chemical_formula_weight         1580.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                108.099(4)
_cell_angle_beta                 90.076(4)
_cell_angle_gamma                93.817(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6222(9)
_cell_length_b                   17.8727(14)
_cell_length_c                   19.5796(16)
_cell_measurement_reflns_used    9560
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.63
_cell_volume                     3856.2(5)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            311665
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.269
_diffrn_reflns_theta_min         1.202
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       needle
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         29569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0296P)²+3.1079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21328
_reflns_number_total             29569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00314g2.cif
_cod_data_source_block           mw_145_1m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1566534
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.938
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Sb1 Sb 0.29926(2) 0.74473(2) 0.32926(2) 0.01494(3) Uani 1 1 d . . . . .
Sb2 Sb 0.09687(2) 0.77339(2) 0.26371(2) 0.01443(3) Uani 1 1 d . . . . .
Ga1 Ga 0.20916(2) 0.66788(2) 0.41496(2) 0.01247(5) Uani 1 1 d . . . . .
Ga2 Ga 0.10692(2) 0.75846(2) 0.08913(2) 0.01154(4) Uani 1 1 d . . . . .
N1 N 0.22069(15) 0.55116(10) 0.37606(9) 0.0141(3) Uani 1 1 d . . . . .
N2 N 0.32038(15) 0.67686(10) 0.49636(9) 0.0137(3) Uani 1 1 d . . . . .
N3 N -0.05561(15) 0.78219(10) 0.08386(9) 0.0136(3) Uani 1 1 d . . . . .
N4 N 0.15615(15) 0.79829(10) 0.00971(9) 0.0134(3) Uani 1 1 d . . . . .
N5 N 0.06384(16) 0.68649(12) 0.45347(11) 0.0204(4) Uani 1 1 d . . . . .
N6 N 0.11806(17) 0.65037(11) 0.05805(10) 0.0188(4) Uani 1 1 d . . . . .
N7 N 0.19690(17) 0.83986(11) 0.34797(10) 0.0194(4) Uani 1 1 d . . . . .
N8 N 0.16825(15) 0.81050(11) 0.18258(9) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.24485(18) 0.50846(12) 0.41850(12) 0.0153(4) Uani 1 1 d . . . . .
C2 C 0.28695(19) 0.54076(13) 0.48944(12) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.285718 0.505839 0.517462 0.021 Uiso 1 1 calc R U . . .
C3 C 0.33067(18) 0.61850(13) 0.52399(11) 0.0150(4) Uani 1 1 d . . . . .
C4 C 0.2298(2) 0.41941(13) 0.39046(13) 0.0211(4) Uani 1 1 d . . . . .
H4A H 0.147714 0.402802 0.380864 0.032 Uiso 1 1 calc R U . . .
H4B H 0.259519 0.397346 0.426410 0.032 Uiso 1 1 calc R U . . .
H4C H 0.272356 0.400347 0.345917 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3923(2) 0.63293(14) 0.59555(12) 0.0210(4) Uani 1 1 d . . . . .
H5A H 0.430114 0.585488 0.595446 0.032 Uiso 1 1 calc R U . . .
H5B H 0.336355 0.645370 0.634171 0.032 Uiso 1 1 calc R U . . .
H5C H 0.450405 0.677273 0.603366 0.032 Uiso 1 1 calc R U . . .
C6 C 0.19338(19) 0.51063(12) 0.30101(11) 0.0157(4) Uani 1 1 d . . . . .
C7 C 0.08132(19) 0.47678(13) 0.27871(12) 0.0181(4) Uani 1 1 d . . . . .
C8 C 0.0605(2) 0.43799(14) 0.20538(13) 0.0229(5) Uani 1 1 d . . . . .
H8 H -0.014772 0.415336 0.189245 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1464(2) 0.43186(14) 0.15612(13) 0.0244(5) Uani 1 1 d . . . . .
H9 H 0.130568 0.404128 0.106790 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2560(2) 0.46607(14) 0.17838(12) 0.0216(5) Uani 1 1 d . . . . .
H10 H 0.314751 0.461973 0.144000 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2813(2) 0.50664(13) 0.25090(12) 0.0173(4) Uani 1 1 d . . . . .
C12 C -0.0165(2) 0.48041(15) 0.33072(14) 0.0237(5) Uani 1 1 d . . . . .
H12 H 0.016552 0.502424 0.380705 0.028 Uiso 1 1 calc R U . . .
C13 C -0.0757(2) 0.39859(17) 0.32258(16) 0.0323(6) Uani 1 1 d . . . . .
H13A H -0.113955 0.377558 0.275168 0.048 Uiso 1 1 calc R U . . .
H13B H -0.133102 0.403052 0.360014 0.048 Uiso 1 1 calc R U . . .
H13C H -0.017878 0.362951 0.327365 0.048 Uiso 1 1 calc R U . . .
C14 C -0.1058(2) 0.53556(18) 0.32083(16) 0.0335(6) Uani 1 1 d . . . . .
H14A H -0.140919 0.514383 0.272518 0.050 Uiso 1 1 calc R U . . .
H14B H -0.067981 0.587959 0.326913 0.050 Uiso 1 1 calc R U . . .
H14C H -0.165741 0.539653 0.356718 0.050 Uiso 1 1 calc R U . . .
C15 C 0.40242(19) 0.54402(14) 0.27419(12) 0.0188(4) Uani 1 1 d . . . . .
H15 H 0.393710 0.593698 0.314580 0.023 Uiso 1 1 calc R U . . .
C16 C 0.4739(2) 0.49156(15) 0.30379(15) 0.0266(5) Uani 1 1 d . . . . .
H16A H 0.474602 0.439085 0.268177 0.040 Uiso 1 1 calc R U . . .
H16B H 0.439867 0.486858 0.348157 0.040 Uiso 1 1 calc R U . . .
H16C H 0.553140 0.515163 0.313973 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4681(2) 0.56754(17) 0.21531(14) 0.0288(5) Uani 1 1 d . . . . .
H17A H 0.489577 0.519946 0.178094 0.043 Uiso 1 1 calc R U . . .
H17B H 0.537923 0.600593 0.236269 0.043 Uiso 1 1 calc R U . . .
H17C H 0.418827 0.597126 0.193913 0.043 Uiso 1 1 calc R U . . .
C18 C 0.38385(18) 0.75217(13) 0.52740(11) 0.0152(4) Uani 1 1 d . . . . .
C19 C 0.3385(2) 0.81092(13) 0.58414(12) 0.0191(4) Uani 1 1 d . . . . .
C20 C 0.3991(2) 0.88497(14) 0.60783(14) 0.0243(5) Uani 1 1 d . . . . .
H20 H 0.369769 0.925374 0.646391 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5000(2) 0.90083(15) 0.57680(15) 0.0271(5) Uani 1 1 d . . . . .
H21 H 0.538647 0.951978 0.592869 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5450(2) 0.84139(15) 0.52175(14) 0.0236(5) Uani 1 1 d . . . . .
H22 H 0.615258 0.852280 0.500826 0.028 Uiso 1 1 calc R U . . .
C23 C 0.48967(18) 0.76656(13) 0.49662(12) 0.0166(4) Uani 1 1 d . . . . .
C24 C 0.2264(2) 0.79760(15) 0.61922(13) 0.0255(5) Uani 1 1 d . . . . .
H24 H 0.195964 0.741858 0.595281 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2437(3) 0.8085(2) 0.69949(15) 0.0418(7) Uani 1 1 d . . . . .
H25A H 0.298923 0.771882 0.705624 0.063 Uiso 1 1 calc R U . . .
H25B H 0.169696 0.797785 0.719820 0.063 Uiso 1 1 calc R U . . .
H25C H 0.273347 0.862860 0.724331 0.063 Uiso 1 1 calc R U . . .
C26 C 0.1373(2) 0.85169(17) 0.60759(17) 0.0352(6) Uani 1 1 d . . . . .
H26A H 0.126503 0.843009 0.555982 0.053 Uiso 1 1 calc R U . . .
H26B H 0.164356 0.906823 0.631426 0.053 Uiso 1 1 calc R U . . .
H26C H 0.063792 0.839964 0.627882 0.053 Uiso 1 1 calc R U . . .
C27 C 0.54486(19) 0.70054(14) 0.44052(12) 0.0192(4) Uani 1 1 d . . . . .
H27 H 0.481440 0.663252 0.412117 0.023 Uiso 1 1 calc R U . . .
C28 C 0.6179(2) 0.65451(16) 0.47647(14) 0.0265(5) Uani 1 1 d . . . . .
H28A H 0.655099 0.613536 0.439497 0.040 Uiso 1 1 calc R U . . .
H28B H 0.568361 0.629879 0.505101 0.040 Uiso 1 1 calc R U . . .
H28C H 0.677114 0.690647 0.507822 0.040 Uiso 1 1 calc R U . . .
C29 C 0.6195(2) 0.72866(18) 0.38791(15) 0.0306(6) Uani 1 1 d . . . . .
H29A H 0.646986 0.682909 0.351019 0.046 Uiso 1 1 calc R U . . .
H29B H 0.685762 0.762317 0.413907 0.046 Uiso 1 1 calc R U . . .
H29C H 0.573792 0.758788 0.365043 0.046 Uiso 1 1 calc R U . . .
C30 C -0.10262(18) 0.78558(13) 0.02330(12) 0.0156(4) Uani 1 1 d . . . . .
C31 C -0.03904(19) 0.78475(13) -0.03756(12) 0.0177(4) Uani 1 1 d . . . . .
H31 H -0.082374 0.775267 -0.080960 0.021 Uiso 1 1 calc R U . . .
C32 C 0.08066(19) 0.79620(13) -0.04223(11) 0.0155(4) Uani 1 1 d . . . . .
C33 C -0.2307(2) 0.79255(18) 0.01695(14) 0.0279(5) Uani 1 1 d . . . . .
H33A H -0.266802 0.742561 -0.014431 0.042 Uiso 1 1 calc R U . . .
H33B H -0.243898 0.834873 -0.003531 0.042 Uiso 1 1 calc R U . . .
H33C H -0.264391 0.804737 0.064677 0.042 Uiso 1 1 calc R U . . .
C34 C 0.1225(2) 0.80823(15) -0.11137(12) 0.0226(5) Uani 1 1 d . . . . .
H34A H 0.146877 0.758276 -0.143640 0.034 Uiso 1 1 calc R U . . .
H34B H 0.187867 0.847943 -0.100788 0.034 Uiso 1 1 calc R U . . .
H34C H 0.059858 0.826277 -0.134509 0.034 Uiso 1 1 calc R U . . .
C35 C -0.12110(17) 0.79791(13) 0.14874(11) 0.0147(4) Uani 1 1 d . . . . .
C36 C -0.1784(2) 0.73598(14) 0.16737(13) 0.0205(4) Uani 1 1 d . . . . .
C37 C -0.2342(2) 0.75371(15) 0.23320(13) 0.0247(5) Uani 1 1 d . . . . .
H37 H -0.275826 0.712710 0.246089 0.030 Uiso 1 1 calc R U . . .
C38 C -0.2297(2) 0.83017(15) 0.27985(13) 0.0228(5) Uani 1 1 d . . . . .
H38 H -0.265649 0.841041 0.325112 0.027 Uiso 1 1 calc R U . . .
C39 C -0.17302(19) 0.89040(14) 0.26046(12) 0.0185(4) Uani 1 1 d . . . . .
H39 H -0.170422 0.942681 0.292723 0.022 Uiso 1 1 calc R U . . .
C40 C -0.11924(18) 0.87614(13) 0.19428(12) 0.0154(4) Uani 1 1 d . . . . .
C41 C -0.1808(3) 0.65057(15) 0.11909(15) 0.0322(6) Uani 1 1 d . . . . .
H41 H -0.121766 0.646884 0.081269 0.039 Uiso 1 1 calc R U . . .
C42 C -0.3001(4) 0.6228(2) 0.0816(2) 0.0586(11) Uani 1 1 d . . . . .
H42A H -0.319657 0.658146 0.054453 0.088 Uiso 1 1 calc R U . . .
H42B H -0.358459 0.623819 0.117897 0.088 Uiso 1 1 calc R U . . .
H42C H -0.297772 0.568970 0.048759 0.088 Uiso 1 1 calc R U . . .
C43 C -0.1522(3) 0.59521(17) 0.16110(18) 0.0407(7) Uani 1 1 d . . . . .
H43A H -0.146214 0.541934 0.127761 0.061 Uiso 1 1 calc R U . . .
H43B H -0.213432 0.594162 0.195246 0.061 Uiso 1 1 calc R U . . .
H43C H -0.078696 0.613863 0.187352 0.061 Uiso 1 1 calc R U . . .
C44 C -0.0679(2) 0.94476(13) 0.17188(13) 0.0215(5) Uani 1 1 d . . . . .
H44 H -0.025698 0.923102 0.126271 0.026 Uiso 1 1 calc R U . . .
C45 C -0.1657(3) 0.99172(18) 0.1569(2) 0.0439(8) Uani 1 1 d . . . . .
H45A H -0.133182 1.033610 0.138590 0.066 Uiso 1 1 calc R U . . .
H45B H -0.206253 1.015205 0.201444 0.066 Uiso 1 1 calc R U . . .
H45C H -0.219858 0.956291 0.121004 0.066 Uiso 1 1 calc R U . . .
C46 C 0.0166(2) 0.99943(15) 0.22775(14) 0.0266(5) Uani 1 1 d . . . . .
H46A H 0.080381 0.969687 0.235672 0.040 Uiso 1 1 calc R U . . .
H46B H -0.023214 1.021121 0.272997 0.040 Uiso 1 1 calc R U . . .
H46C H 0.046845 1.042642 0.210511 0.040 Uiso 1 1 calc R U . . .
C47 C 0.27529(18) 0.82299(13) 0.00300(12) 0.0161(4) Uani 1 1 d . . . . .
C48 C 0.3509(2) 0.76893(14) -0.03793(12) 0.0196(4) Uani 1 1 d . . . . .
C49 C 0.4651(2) 0.79591(16) -0.04241(14) 0.0258(5) Uani 1 1 d . . . . .
H49 H 0.517417 0.760297 -0.069735 0.031 Uiso 1 1 calc R U . . .
C50 C 0.5036(2) 0.87300(16) -0.00812(15) 0.0275(5) Uani 1 1 d . . . . .
H50 H 0.581492 0.890336 -0.012469 0.033 Uiso 1 1 calc R U . . .
C51 C 0.4286(2) 0.92538(15) 0.03280(14) 0.0237(5) Uani 1 1 d . . . . .
H51 H 0.456296 0.978265 0.057012 0.028 Uiso 1 1 calc R U . . .
C52 C 0.31346(19) 0.90199(13) 0.03909(12) 0.0175(4) Uani 1 1 d . . . . .
C53 C 0.3142(2) 0.68271(15) -0.07704(14) 0.0260(5) Uani 1 1 d . . . . .
H53 H 0.228936 0.674907 -0.072233 0.031 Uiso 1 1 calc R U . . .
C54 C 0.3404(3) 0.65979(18) -0.15769(15) 0.0362(7) Uani 1 1 d . . . . .
H54A H 0.306670 0.606323 -0.182018 0.054 Uiso 1 1 calc R U . . .
H54B H 0.424071 0.661457 -0.163897 0.054 Uiso 1 1 calc R U . . .
H54C H 0.307079 0.697002 -0.178505 0.054 Uiso 1 1 calc R U . . .
C55 C 0.3726(3) 0.62711(16) -0.04400(17) 0.0345(6) Uani 1 1 d . . . . .
H55A H 0.349112 0.572253 -0.071342 0.052 Uiso 1 1 calc R U . . .
H55B H 0.349442 0.637664 0.006038 0.052 Uiso 1 1 calc R U . . .
H55C H 0.456553 0.635922 -0.045580 0.052 Uiso 1 1 calc R U . . .
C56 C 0.23234(19) 0.96096(13) 0.08396(12) 0.0192(4) Uani 1 1 d . . . . .
H56 H 0.183567 0.933198 0.111950 0.023 Uiso 1 1 calc R U . . .
C57 C 0.1512(2) 0.98946(15) 0.03715(14) 0.0264(5) Uani 1 1 d . . . . .
H57A H 0.196636 1.012196 0.005392 0.040 Uiso 1 1 calc R U . . .
H57B H 0.104275 1.029647 0.067961 0.040 Uiso 1 1 calc R U . . .
H57C H 0.100580 0.944806 0.008128 0.040 Uiso 1 1 calc R U . . .
C58 C 0.2958(2) 1.03321(15) 0.13808(14) 0.0292(6) Uani 1 1 d . . . . .
H58A H 0.336358 1.065581 0.112178 0.044 Uiso 1 1 calc R U . . .
H58B H 0.351696 1.015719 0.166390 0.044 Uiso 1 1 calc R U . . .
H58C H 0.239970 1.064463 0.170213 0.044 Uiso 1 1 calc R U . . .
C59 C 0.0131(2) 0.64583(15) 0.50062(13) 0.0237(5) Uani 1 1 d . . . . .
H59A H -0.057974 0.615465 0.478186 0.036 Uiso 1 1 calc R U . . .
H59B H -0.004861 0.684475 0.546455 0.036 Uiso 1 1 calc R U . . .
H59C H 0.067604 0.610002 0.509170 0.036 Uiso 1 1 calc R U . . .
C60 C -0.0126(2) 0.74159(15) 0.43972(14) 0.0243(5) Uani 1 1 d . . . . .
H60A H 0.028981 0.773630 0.413918 0.036 Uiso 1 1 calc R U . . .
H60B H -0.039133 0.776068 0.485473 0.036 Uiso 1 1 calc R U . . .
H60C H -0.079214 0.712209 0.410496 0.036 Uiso 1 1 calc R U . . .
C61 C 0.1620(2) 0.60322(14) 0.09908(14) 0.0246(5) Uani 1 1 d . . . . .
H61A H 0.097969 0.571654 0.111474 0.037 Uiso 1 1 calc R U . . .
H61B H 0.200401 0.637978 0.143218 0.037 Uiso 1 1 calc R U . . .
H61C H 0.217380 0.568079 0.070356 0.037 Uiso 1 1 calc R U . . .
C62 C 0.0618(2) 0.60231(14) -0.00878(13) 0.0248(5) Uani 1 1 d . . . . .
H62A H 0.035673 0.636513 -0.035422 0.037 Uiso 1 1 calc R U . . .
H62B H -0.004668 0.571263 0.001657 0.037 Uiso 1 1 calc R U . . .
H62C H 0.116395 0.566668 -0.037763 0.037 Uiso 1 1 calc R U . . .
C63 C 0.19047(19) 0.90975(12) 0.40271(11) 0.0155(4) Uani 1 1 d . . . . .
C64 C 0.1044(2) 0.96074(14) 0.40189(13) 0.0210(4) Uani 1 1 d . . . . .
H64 H 0.049309 0.946521 0.363331 0.025 Uiso 1 1 calc R U . . .
C65 C 0.0983(2) 1.03149(14) 0.45633(13) 0.0241(5) Uani 1 1 d . . . . .
H65 H 0.039190 1.065164 0.454716 0.029 Uiso 1 1 calc R U . . .
C66 C 0.1774(2) 1.05366(14) 0.51300(14) 0.0257(5) Uani 1 1 d . . . . .
H66 H 0.172984 1.102320 0.550224 0.031 Uiso 1 1 calc R U . . .
C67 C 0.2632(2) 1.00415(15) 0.51492(14) 0.0254(5) Uani 1 1 d . . . . .
H67 H 0.317764 1.019063 0.553791 0.030 Uiso 1 1 calc R U . . .
C68 C 0.2705(2) 0.93267(14) 0.46049(13) 0.0217(5) Uani 1 1 d . . . . .
H68 H 0.329925 0.899324 0.462506 0.026 Uiso 1 1 calc R U . . .
C69 C 0.28837(19) 0.83303(14) 0.18973(12) 0.0198(4) Uani 1 1 d . . . . .
C70 C 0.3289(2) 0.90415(17) 0.23958(14) 0.0302(6) Uani 1 1 d . . . . .
H70 H 0.276476 0.937516 0.269496 0.036 Uiso 1 1 calc R U . . .
C71 C 0.4464(3) 0.9262(2) 0.24540(18) 0.0529(10) Uani 1 1 d . . . . .
H71 H 0.473639 0.974397 0.280009 0.063 Uiso 1 1 calc R U . . .
C72 C 0.5241(3) 0.8795(3) 0.2020(2) 0.0593(12) Uani 1 1 d . . . . .
H72 H 0.603928 0.896012 0.205642 0.071 Uiso 1 1 calc R U . . .
C73 C 0.4850(2) 0.8089(2) 0.15364(19) 0.0467(9) Uani 1 1 d . . . . .
H73 H 0.538140 0.775874 0.123971 0.056 Uiso 1 1 calc R U . . .
C74 C 0.3681(2) 0.78527(18) 0.14770(15) 0.0290(6) Uani 1 1 d . . . . .
H74 H 0.342224 0.735792 0.114453 0.035 Uiso 1 1 calc R U . . .
C1_1 C 0.2483(2) 0.19380(14) 0.30776(13) 0.0241(5) Uani 1 1 d . . . . .
C2_1 C 0.1667(2) 0.22341(15) 0.27298(14) 0.0274(5) Uani 1 1 d . . . . .
H2_1 H 0.087167 0.216311 0.282220 0.033 Uiso 1 1 calc R U . . .
C3_1 C 0.2002(3) 0.26320(15) 0.22495(14) 0.0303(6) Uani 1 1 d . . . . .
H3_1 H 0.143689 0.283640 0.201901 0.036 Uiso 1 1 calc R U . . .
C4_1 C 0.3150(3) 0.27323(17) 0.21050(15) 0.0346(6) Uani 1 1 d . . . . .
H4_1 H 0.337720 0.299978 0.177143 0.042 Uiso 1 1 calc R U . . .
C5_1 C 0.3973(3) 0.24416(18) 0.24479(16) 0.0345(6) Uani 1 1 d . . . . .
H5_1 H 0.476620 0.251007 0.234963 0.041 Uiso 1 1 calc R U . . .
C6_1 C 0.3643(2) 0.20524(16) 0.29324(15) 0.0296(6) Uani 1 1 d . . . . .
H6_1 H 0.421354 0.186031 0.316958 0.036 Uiso 1 1 calc R U . . .
C7_1 C 0.2127(2) 0.14962(18) 0.35932(16) 0.0334(6) Uani 1 1 d . . . . .
H7A_1 H 0.231711 0.182907 0.408637 0.050 Uiso 1 1 calc R U . . .
H7B_1 H 0.253718 0.101284 0.348577 0.050 Uiso 1 1 calc R U . . .
H7C_1 H 0.129358 0.135912 0.354292 0.050 Uiso 1 1 calc R U . . .
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'
Ga Ga 0.2307 1.6083 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Sb1 Ga1 102.47(6) . . ?
N7 Sb1 Sb2 45.48(5) . . ?
Ga1 Sb1 Sb2 100.628(9) . . ?
N7 Sb2 N8 100.23(8) . . ?
N7 Sb2 Sb1 47.24(5) . . ?
N8 Sb2 Sb1 100.05(5) . . ?
N5 Ga1 N1 108.29(8) . . ?
N5 Ga1 N2 107.74(8) . . ?
N1 Ga1 N2 91.79(7) . . ?
N5 Ga1 Sb1 121.79(6) . . ?
N1 Ga1 Sb1 113.01(5) . . ?
N2 Ga1 Sb1 110.00(5) . . ?
N6 Ga2 N8 114.68(8) . . ?
N6 Ga2 N4 107.31(8) . . ?
N8 Ga2 N4 118.88(8) . . ?
N6 Ga2 N3 109.71(8) . . ?
N8 Ga2 N3 109.60(7) . . ?
N4 Ga2 N3 94.73(7) . . ?
C1 N1 C6 118.54(18) . . ?
C1 N1 Ga1 121.72(14) . . ?
C6 N1 Ga1 119.55(13) . . ?
C3 N2 C18 120.64(18) . . ?
C3 N2 Ga1 122.29(15) . . ?
C18 N2 Ga1 116.94(13) . . ?
C30 N3 C35 120.87(18) . . ?
C30 N3 Ga2 121.31(14) . . ?
C35 N3 Ga2 117.80(13) . . ?
C32 N4 C47 118.88(18) . . ?
C32 N4 Ga2 119.69(14) . . ?
C47 N4 Ga2 121.17(13) . . ?
C59 N5 C60 111.98(18) . . ?
C59 N5 Ga1 122.92(15) . . ?
C60 N5 Ga1 125.10(16) . . ?
C61 N6 C62 112.29(19) . . ?
C61 N6 Ga2 126.75(16) . . ?
C62 N6 Ga2 120.13(15) . . ?
C63 N7 Sb2 137.12(15) . . ?
C63 N7 Sb1 134.49(15) . . ?
Sb2 N7 Sb1 87.28(7) . . ?
C69 N8 Ga2 117.66(14) . . ?
C69 N8 Sb2 116.21(13) . . ?
Ga2 N8 Sb2 115.91(9) . . ?
N1 C1 C2 124.0(2) . . ?
N1 C1 C4 120.15(19) . . ?
C2 C1 C4 115.82(19) . . ?
C1 C2 C3 127.7(2) . . ?
N2 C3 C2 122.96(19) . . ?
N2 C3 C5 120.91(19) . . ?
C2 C3 C5 116.12(19) . . ?
C11 C6 C7 121.0(2) . . ?
C11 C6 N1 118.29(19) . . ?
C7 C6 N1 120.73(19) . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 C12 119.2(2) . . ?
C6 C7 C12 122.8(2) . . ?
C9 C8 C7 121.6(2) . . ?
C8 C9 C10 120.0(2) . . ?
C9 C10 C11 120.9(2) . . ?
C10 C11 C6 118.5(2) . . ?
C10 C11 C15 120.0(2) . . ?
C6 C11 C15 121.5(2) . . ?
C7 C12 C14 110.7(2) . . ?
C7 C12 C13 112.3(2) . . ?
C14 C12 C13 109.7(2) . . ?
C11 C15 C16 111.89(19) . . ?
C11 C15 C17 113.7(2) . . ?
C16 C15 C17 110.3(2) . . ?
C19 C18 C23 121.0(2) . . ?
C19 C18 N2 120.66(19) . . ?
C23 C18 N2 118.31(19) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C24 119.3(2) . . ?
C18 C19 C24 122.6(2) . . ?
C21 C20 C19 121.7(2) . . ?
C20 C21 C22 119.4(2) . . ?
C23 C22 C21 121.5(2) . . ?
C22 C23 C18 118.3(2) . . ?
C22 C23 C27 120.7(2) . . ?
C18 C23 C27 120.9(2) . . ?
C19 C24 C26 110.5(2) . . ?
C19 C24 C25 112.0(2) . . ?
C26 C24 C25 110.8(2) . . ?
C23 C27 C29 113.9(2) . . ?
C23 C27 C28 110.69(19) . . ?
C29 C27 C28 108.84(19) . . ?
N3 C30 C31 123.44(19) . . ?
N3 C30 C33 120.8(2) . . ?
C31 C30 C33 115.74(19) . . ?
C30 C31 C32 127.9(2) . . ?
N4 C32 C31 124.44(19) . . ?
N4 C32 C34 120.0(2) . . ?
C31 C32 C34 115.55(19) . . ?
C36 C35 C40 121.4(2) . . ?
C36 C35 N3 120.45(19) . . ?
C40 C35 N3 117.99(19) . . ?
C35 C36 C37 118.3(2) . . ?
C35 C36 C41 122.4(2) . . ?
C37 C36 C41 119.4(2) . . ?
C38 C37 C36 121.0(2) . . ?
C39 C38 C37 119.9(2) . . ?
C38 C39 C40 121.3(2) . . ?
C39 C40 C35 118.1(2) . . ?
C39 C40 C44 119.7(2) . . ?
C35 C40 C44 122.11(19) . . ?
C43 C41 C36 111.7(2) . . ?
C43 C41 C42 108.6(2) . . ?
C36 C41 C42 111.2(3) . . ?
C40 C44 C46 113.0(2) . . ?
C40 C44 C45 109.3(2) . . ?
C46 C44 C45 109.8(2) . . ?
C48 C47 C52 121.3(2) . . ?
C48 C47 N4 120.5(2) . . ?
C52 C47 N4 118.19(19) . . ?
C49 C48 C47 118.1(2) . . ?
C49 C48 C53 118.7(2) . . ?
C47 C48 C53 123.3(2) . . ?
C50 C49 C48 121.4(2) . . ?
C49 C50 C51 119.9(2) . . ?
C50 C51 C52 121.3(2) . . ?
C51 C52 C47 118.0(2) . . ?
C51 C52 C56 120.3(2) . . ?
C47 C52 C56 121.74(19) . . ?
C48 C53 C55 111.6(2) . . ?
C48 C53 C54 111.9(2) . . ?
C55 C53 C54 109.1(2) . . ?
C52 C56 C57 112.14(19) . . ?
C52 C56 C58 113.3(2) . . ?
C57 C56 C58 108.6(2) . . ?
N7 C63 C64 120.8(2) . . ?
N7 C63 C68 121.2(2) . . ?
C64 C63 C68 117.9(2) . . ?
C65 C64 C63 121.1(2) . . ?
C66 C65 C64 120.7(2) . . ?
C65 C66 C67 119.2(2) . . ?
C66 C67 C68 120.8(2) . . ?
C67 C68 C63 120.3(2) . . ?
C74 C69 C70 118.4(2) . . ?
C74 C69 N8 121.4(2) . . ?
C70 C69 N8 120.2(2) . . ?
C71 C70 C69 119.8(3) . . ?
C72 C71 C70 121.3(3) . . ?
C73 C72 C71 119.2(3) . . ?
C72 C73 C74 120.3(3) . . ?
C73 C74 C69 121.0(3) . . ?
C2_1 C1_1 C6_1 118.4(2) . . ?
C2_1 C1_1 C7_1 121.0(2) . . ?
C6_1 C1_1 C7_1 120.6(2) . . ?
C3_1 C2_1 C1_1 120.7(3) . . ?
C4_1 C3_1 C2_1 120.3(3) . . ?
C3_1 C4_1 C5_1 119.7(3) . . ?
C6_1 C5_1 C4_1 120.1(3) . . ?
C5_1 C6_1 C1_1 120.8(3) . . ?
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
Sb1 N7 2.0795(19) . ?
Sb1 Ga1 2.6540(3) . ?
Sb1 Sb2 2.8291(3) . ?
Sb2 N7 2.0194(19) . ?
Sb2 N8 2.0582(18) . ?
Ga1 N5 1.8585(18) . ?
Ga1 N1 1.9999(18) . ?
Ga1 N2 2.0111(18) . ?
Ga2 N6 1.8500(18) . ?
Ga2 N8 1.8900(17) . ?
Ga2 N4 1.9719(18) . ?
Ga2 N3 1.9729(17) . ?
N1 C1 1.332(3) . ?
N1 C6 1.446(3) . ?
N2 C3 1.327(3) . ?
N2 C18 1.443(3) . ?
N3 C30 1.325(3) . ?
N3 C35 1.443(3) . ?
N4 C32 1.332(3) . ?
N4 C47 1.444(3) . ?
N5 C59 1.446(3) . ?
N5 C60 1.453(3) . ?
N6 C61 1.447(3) . ?
N6 C62 1.450(3) . ?
N7 C63 1.377(3) . ?
N8 C69 1.421(3) . ?
C1 C2 1.401(3) . ?
C1 C4 1.512(3) . ?
C2 C3 1.403(3) . ?
C3 C5 1.514(3) . ?
C6 C11 1.408(3) . ?
C6 C7 1.408(3) . ?
C7 C8 1.400(3) . ?
C7 C12 1.519(3) . ?
C8 C9 1.375(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.400(3) . ?
C11 C15 1.523(3) . ?
C12 C14 1.530(4) . ?
C12 C13 1.536(4) . ?
C15 C16 1.532(3) . ?
C15 C17 1.533(3) . ?
C18 C19 1.402(3) . ?
C18 C23 1.414(3) . ?
C19 C20 1.399(3) . ?
C19 C24 1.512(3) . ?
C20 C21 1.375(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.386(3) . ?
C23 C27 1.519(3) . ?
C24 C26 1.526(4) . ?
C24 C25 1.534(4) . ?
C27 C29 1.527(3) . ?
C27 C28 1.531(3) . ?
C30 C31 1.400(3) . ?
C30 C33 1.510(3) . ?
C31 C32 1.400(3) . ?
C32 C34 1.511(3) . ?
C35 C36 1.398(3) . ?
C35 C40 1.404(3) . ?
C36 C37 1.399(3) . ?
C36 C41 1.524(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.377(3) . ?
C39 C40 1.397(3) . ?
C40 C44 1.513(3) . ?
C41 C43 1.521(4) . ?
C41 C42 1.545(5) . ?
C44 C46 1.523(4) . ?
C44 C45 1.536(4) . ?
C47 C48 1.408(3) . ?
C47 C52 1.409(3) . ?
C48 C49 1.394(3) . ?
C48 C53 1.524(3) . ?
C49 C50 1.375(4) . ?
C50 C51 1.387(4) . ?
C51 C52 1.392(3) . ?
C52 C56 1.527(3) . ?
C53 C55 1.535(4) . ?
C53 C54 1.540(4) . ?
C56 C57 1.530(3) . ?
C56 C58 1.535(3) . ?
C63 C64 1.401(3) . ?
C63 C68 1.404(3) . ?
C64 C65 1.384(3) . ?
C65 C66 1.382(4) . ?
C66 C67 1.384(4) . ?
C67 C68 1.394(3) . ?
C69 C74 1.391(4) . ?
C69 C70 1.392(4) . ?
C70 C71 1.390(4) . ?
C71 C72 1.377(6) . ?
C72 C73 1.370(6) . ?
C73 C74 1.390(4) . ?
C1_1 C2_1 1.390(4) . ?
C1_1 C6_1 1.392(4) . ?
C1_1 C7_1 1.506(4) . ?
C2_1 C3_1 1.386(4) . ?
C3_1 C4_1 1.376(4) . ?
C4_1 C5_1 1.384(4) . ?
C5_1 C6_1 1.381(4) . ?
