#------------------------------------------------------------------------------
#$Date: 2022-03-04 01:12:45 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566528.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_1566528
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            'C71.5 H103 Ga2 N7 Sb2'
_chemical_formula_weight         1443.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 109.0277(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9634(10)
_cell_length_b                   12.5667(7)
_cell_length_c                   29.4717(15)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.28
_cell_measurement_theta_min      2.18
_cell_volume                     6989.7(6)
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            369240
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.384
_diffrn_reflns_theta_min         1.947
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2980
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.134
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         33974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+4.6571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27533
_reflns_number_total             33974
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00314g2.cif
_cod_data_source_block           mw_124_1m_sq
_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_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C71.50 H103 Ga2 N7 Sb2'
_cod_database_code               1566528
_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   0.671
_shelx_estimated_absorpt_t_max   0.817
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'
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 0.21175(2) 0.44166(2) 0.81683(2) 0.01250(2) Uani 1 1 d . . . . .
Sb2 Sb 0.28112(2) 0.50865(2) 0.91064(2) 0.01585(2) Uani 1 1 d . . . . .
Ga1 Ga 0.31441(2) 0.41801(2) 0.77888(2) 0.01049(2) Uani 1 1 d . . . . .
Ga2 Ga 0.17831(2) 0.48691(2) 0.94880(2) 0.01087(2) Uani 1 1 d . . . . .
N1 N 0.30897(6) 0.27640(8) 0.74661(4) 0.01305(17) Uani 1 1 d . . . . .
N2 N 0.29265(6) 0.49540(9) 0.71682(4) 0.01408(18) Uani 1 1 d . . . . .
N3 N 0.20552(6) 0.35169(9) 0.98567(4) 0.01382(18) Uani 1 1 d . . . . .
N4 N 0.18896(6) 0.56901(9) 1.00899(4) 0.01334(17) Uani 1 1 d . . . . .
N5 N 0.40904(6) 0.44186(10) 0.81356(4) 0.0171(2) Uani 1 1 d . . . . .
N6 N 0.08273(6) 0.48936(10) 0.91329(4) 0.01610(19) Uani 1 1 d . . . . .
N7 N 0.23975(6) 0.59455(9) 0.84698(4) 0.01545(19) Uani 1 1 d . . . . .
C1 C 0.32837(7) 0.26611(11) 0.70761(4) 0.0159(2) Uani 1 1 d . . . . .
C2 C 0.33716(7) 0.35286(11) 0.67997(5) 0.0178(2) Uani 1 1 d . . . . .
H2 H 0.360539 0.338276 0.657272 0.021 Uiso 1 1 calc R U . . .
C3 C 0.31554(7) 0.45808(11) 0.68197(4) 0.0159(2) Uani 1 1 d . . . . .
C4 C 0.34196(9) 0.15698(12) 0.69050(5) 0.0243(3) Uani 1 1 d . . . . .
H4A H 0.331176 0.158196 0.655592 0.036 Uiso 1 1 calc R U . . .
H4B H 0.311692 0.104434 0.698906 0.036 Uiso 1 1 calc R U . . .
H4C H 0.391816 0.137776 0.705928 0.036 Uiso 1 1 calc R U . . .
C5 C 0.31754(8) 0.53124(13) 0.64156(5) 0.0228(3) Uani 1 1 d . . . . .
H5A H 0.340743 0.494765 0.621321 0.034 Uiso 1 1 calc R U . . .
H5B H 0.344113 0.595826 0.655035 0.034 Uiso 1 1 calc R U . . .
H5C H 0.269073 0.550449 0.622181 0.034 Uiso 1 1 calc R U . . .
C6 C 0.29286(7) 0.18155(10) 0.76875(4) 0.0139(2) Uani 1 1 d . . . . .
C7 C 0.34775(7) 0.12090(10) 0.80040(5) 0.0169(2) Uani 1 1 d . . . . .
C8 C 0.32972(8) 0.02707(11) 0.81888(5) 0.0212(2) Uani 1 1 d . . . . .
H8 H 0.366208 -0.015483 0.839737 0.025 Uiso 1 1 calc R U . . .
C9 C 0.25990(8) -0.00562(11) 0.80756(6) 0.0226(3) Uani 1 1 d . . . . .
H9 H 0.248835 -0.070103 0.820373 0.027 Uiso 1 1 calc R U . . .
C10 C 0.20626(8) 0.05643(11) 0.77739(5) 0.0201(2) Uani 1 1 d . . . . .
H10 H 0.158389 0.034326 0.770056 0.024 Uiso 1 1 calc R U . . .
C11 C 0.22129(7) 0.15074(10) 0.75759(5) 0.0156(2) Uani 1 1 d . . . . .
C12 C 0.42494(8) 0.15369(12) 0.81506(6) 0.0225(3) Uani 1 1 d . . . . .
H12 H 0.428795 0.215579 0.794722 0.027 Uiso 1 1 calc R U . . .
C13 C 0.47247(10) 0.06390(16) 0.80735(9) 0.0383(4) Uani 1 1 d . . . . .
H13A H 0.453731 0.038501 0.774153 0.057 Uiso 1 1 calc R U . . .
H13B H 0.473257 0.005075 0.829348 0.057 Uiso 1 1 calc R U . . .
H13C H 0.520702 0.090914 0.813639 0.057 Uiso 1 1 calc R U . . .
C14 C 0.45025(10) 0.18979(16) 0.86752(6) 0.0344(4) Uani 1 1 d . . . . .
H14A H 0.499194 0.215372 0.876187 0.052 Uiso 1 1 calc R U . . .
H14B H 0.448058 0.129756 0.888208 0.052 Uiso 1 1 calc R U . . .
H14C H 0.419716 0.247374 0.871754 0.052 Uiso 1 1 calc R U . . .
C15 C 0.16185(7) 0.21474(11) 0.72273(5) 0.0175(2) Uani 1 1 d . . . . .
H15 H 0.176432 0.291241 0.726329 0.021 Uiso 1 1 calc R U . . .
C16 C 0.15210(9) 0.18223(16) 0.67090(5) 0.0288(3) Uani 1 1 d . . . . .
H16A H 0.114463 0.225313 0.648902 0.043 Uiso 1 1 calc R U . . .
H16B H 0.139091 0.106817 0.666462 0.043 Uiso 1 1 calc R U . . .
H16C H 0.196490 0.193732 0.664169 0.043 Uiso 1 1 calc R U . . .
C17 C 0.09120(8) 0.20634(14) 0.73238(6) 0.0243(3) Uani 1 1 d . . . . .
H17A H 0.056273 0.253067 0.710231 0.036 Uiso 1 1 calc R U . . .
H17B H 0.097805 0.227920 0.765515 0.036 Uiso 1 1 calc R U . . .
H17C H 0.074289 0.132647 0.727588 0.036 Uiso 1 1 calc R U . . .
C18 C 0.25440(7) 0.59490(10) 0.70870(5) 0.0166(2) Uani 1 1 d . . . . .
C19 C 0.28849(8) 0.68991(11) 0.72872(5) 0.0208(2) Uani 1 1 d . . . . .
C20 C 0.24888(9) 0.78421(12) 0.71963(6) 0.0260(3) Uani 1 1 d . . . . .
H20 H 0.270890 0.849109 0.733132 0.031 Uiso 1 1 calc R U . . .
C21 C 0.17842(10) 0.78453(13) 0.69141(6) 0.0276(3) Uani 1 1 d . . . . .
H21 H 0.152541 0.849364 0.685331 0.033 Uiso 1 1 calc R U . . .
C22 C 0.14567(9) 0.69058(13) 0.67204(5) 0.0253(3) Uani 1 1 d . . . . .
H22 H 0.097256 0.691707 0.652524 0.030 Uiso 1 1 calc R U . . .
C23 C 0.18213(8) 0.59385(12) 0.68050(5) 0.0199(2) Uani 1 1 d . . . . .
C24 C 0.36601(8) 0.69362(12) 0.75939(6) 0.0255(3) Uani 1 1 d . . . . .
H24 H 0.385718 0.620057 0.760860 0.031 Uiso 1 1 calc R U . . .
C25 C 0.40914(11) 0.76709(16) 0.73775(8) 0.0397(4) Uani 1 1 d . . . . .
H25A H 0.403112 0.744584 0.704813 0.060 Uiso 1 1 calc R U . . .
H25B H 0.459377 0.763084 0.757091 0.060 Uiso 1 1 calc R U . . .
H25C H 0.392462 0.840496 0.737526 0.060 Uiso 1 1 calc R U . . .
C26 C 0.37401(10) 0.72826(14) 0.81057(7) 0.0315(3) Uani 1 1 d . . . . .
H26A H 0.355720 0.800754 0.810127 0.047 Uiso 1 1 calc R U . . .
H26B H 0.424194 0.726528 0.830167 0.047 Uiso 1 1 calc R U . . .
H26C H 0.347253 0.679720 0.824248 0.047 Uiso 1 1 calc R U . . .
C27 C 0.14279(8) 0.49228(12) 0.65948(5) 0.0225(3) Uani 1 1 d . . . . .
H27 H 0.175893 0.431135 0.671485 0.027 Uiso 1 1 calc R U . . .
C28 C 0.11960(9) 0.49168(16) 0.60441(6) 0.0299(3) Uani 1 1 d . . . . .
H28A H 0.094437 0.425265 0.592227 0.045 Uiso 1 1 calc R U . . .
H28B H 0.161458 0.497163 0.594114 0.045 Uiso 1 1 calc R U . . .
H28C H 0.088119 0.552239 0.591757 0.045 Uiso 1 1 calc R U . . .
C29 C 0.07844(9) 0.47531(15) 0.67602(6) 0.0277(3) Uani 1 1 d . . . . .
H29A H 0.045351 0.534779 0.664994 0.042 Uiso 1 1 calc R U . . .
H29B H 0.093988 0.471622 0.711137 0.042 Uiso 1 1 calc R U . . .
H29C H 0.054773 0.408675 0.662507 0.042 Uiso 1 1 calc R U . . .
C30 C 0.19070(7) 0.33311(10) 1.02587(4) 0.0153(2) Uani 1 1 d . . . . .
C31 C 0.17224(7) 0.41384(11) 1.05233(4) 0.0172(2) Uani 1 1 d . . . . .
H31 H 0.153977 0.391484 1.076780 0.021 Uiso 1 1 calc R U . . .
C32 C 0.17769(7) 0.52387(11) 1.04679(4) 0.0154(2) Uani 1 1 d . . . . .
C33 C 0.19335(9) 0.22115(12) 1.04528(5) 0.0217(3) Uani 1 1 d . . . . .
H33A H 0.146039 0.189225 1.033281 0.032 Uiso 1 1 calc R U . . .
H33B H 0.209172 0.223311 1.080434 0.032 Uiso 1 1 calc R U . . .
H33C H 0.226571 0.178404 1.034700 0.032 Uiso 1 1 calc R U . . .
C34 C 0.17065(9) 0.59216(12) 1.08728(5) 0.0221(3) Uani 1 1 d . . . . .
H34A H 0.201904 0.654135 1.091565 0.033 Uiso 1 1 calc R U . . .
H34B H 0.184015 0.550470 1.117000 0.033 Uiso 1 1 calc R U . . .
H34C H 0.121466 0.616116 1.079507 0.033 Uiso 1 1 calc R U . . .
C35 C 0.23674(7) 0.26970(10) 0.96491(4) 0.0156(2) Uani 1 1 d . . . . .
C36 C 0.19304(8) 0.20173(11) 0.92980(5) 0.0181(2) Uani 1 1 d . . . . .
C37 C 0.22545(9) 0.12624(14) 0.90886(6) 0.0279(3) Uani 1 1 d . . . . .
H37 H 0.196893 0.079598 0.884976 0.033 Uiso 1 1 calc R U . . .
C38 C 0.29825(10) 0.11861(16) 0.92241(7) 0.0357(4) Uani 1 1 d . . . . .
H38 H 0.319347 0.066262 0.908145 0.043 Uiso 1 1 calc R U . . .
C39 C 0.34059(9) 0.18657(15) 0.95657(6) 0.0297(3) Uani 1 1 d . . . . .
H39 H 0.390651 0.180790 0.965307 0.036 Uiso 1 1 calc R U . . .
C40 C 0.31130(8) 0.26359(12) 0.97851(5) 0.0207(2) Uani 1 1 d . . . . .
C41 C 0.11285(7) 0.20662(11) 0.91430(5) 0.0186(2) Uani 1 1 d . . . . .
H41 H 0.099466 0.267500 0.931442 0.022 Uiso 1 1 calc R U . . .
C42 C 0.08184(9) 0.10473(12) 0.92800(6) 0.0252(3) Uani 1 1 d . . . . .
H42A H 0.030259 0.111686 0.919008 0.038 Uiso 1 1 calc R U . . .
H42B H 0.102017 0.093338 0.962708 0.038 Uiso 1 1 calc R U . . .
H42C H 0.093427 0.044027 0.911050 0.038 Uiso 1 1 calc R U . . .
C43 C 0.08045(9) 0.22638(14) 0.86044(6) 0.0273(3) Uani 1 1 d . . . . .
H43A H 0.089300 0.164722 0.842838 0.041 Uiso 1 1 calc R U . . .
H43B H 0.101983 0.289843 0.851655 0.041 Uiso 1 1 calc R U . . .
H43C H 0.029257 0.237262 0.852238 0.041 Uiso 1 1 calc R U . . .
C44 C 0.35961(8) 0.33665(16) 1.01653(6) 0.0303(3) Uani 1 1 d . . . . .
H44 H 0.334397 0.406106 1.014643 0.036 Uiso 1 1 calc R U . . .
C45 C 0.37388(12) 0.2934(3) 1.06678(7) 0.0618(8) Uani 1 1 d . . . . .
H45A H 0.329489 0.291022 1.074199 0.093 Uiso 1 1 calc R U . . .
H45B H 0.407806 0.339700 1.089891 0.093 Uiso 1 1 calc R U . . .
H45C H 0.393590 0.221450 1.068770 0.093 Uiso 1 1 calc R U . . .
C46 C 0.43039(9) 0.35976(17) 1.00894(7) 0.0343(4) Uani 1 1 d . . . . .
H46A H 0.421796 0.384037 0.975927 0.051 Uiso 1 1 calc R U . . .
H46B H 0.459109 0.294802 1.014661 0.051 Uiso 1 1 calc R U . . .
H46C H 0.455653 0.415261 1.031375 0.051 Uiso 1 1 calc R U . . .
C47 C 0.20340(7) 0.68160(10) 1.01011(4) 0.0154(2) Uani 1 1 d . . . . .
C48 C 0.14800(7) 0.75605(11) 0.99683(5) 0.0174(2) Uani 1 1 d . . . . .
C49 C 0.16529(9) 0.86392(12) 0.99769(6) 0.0245(3) Uani 1 1 d . . . . .
H49 H 0.128388 0.915301 0.988810 0.029 Uiso 1 1 calc R U . . .
C50 C 0.23504(10) 0.89744(13) 1.01121(7) 0.0301(3) Uani 1 1 d . . . . .
H50 H 0.245802 0.971092 1.011288 0.036 Uiso 1 1 calc R U . . .
C51 C 0.28893(9) 0.82321(14) 1.02459(7) 0.0324(4) Uani 1 1 d . . . . .
H51 H 0.336742 0.846779 1.034357 0.039 Uiso 1 1 calc R U . . .
C52 C 0.27487(8) 0.71478(13) 1.02411(6) 0.0240(3) Uani 1 1 d . . . . .
C53 C 0.07059(7) 0.72418(11) 0.98181(6) 0.0208(2) Uani 1 1 d . . . . .
H53 H 0.068152 0.645538 0.986224 0.025 Uiso 1 1 calc R U . . .
C54 C 0.03152(9) 0.77900(14) 1.01247(7) 0.0301(3) Uani 1 1 d . . . . .
H54A H 0.029409 0.855789 1.006356 0.045 Uiso 1 1 calc R U . . .
H54B H 0.056923 0.765676 1.046516 0.045 Uiso 1 1 calc R U . . .
H54C H -0.016688 0.750525 1.004090 0.045 Uiso 1 1 calc R U . . .
C55 C 0.03340(9) 0.74953(14) 0.92890(6) 0.0300(3) Uani 1 1 d . . . . .
H55A H 0.057632 0.712811 0.909356 0.045 Uiso 1 1 calc R U . . .
H55B H 0.034647 0.826479 0.923845 0.045 Uiso 1 1 calc R U . . .
H55C H -0.015959 0.725571 0.919528 0.045 Uiso 1 1 calc R U . . .
C56 C 0.33533(9) 0.63520(16) 1.03986(8) 0.0386(4) Uani 1 1 d . . . . .
H56 H 0.316827 0.565799 1.024144 0.046 Uiso 1 1 calc R U . . .
C57 C 0.35815(11) 0.6175(3) 1.09362(10) 0.0640(8) Uani 1 1 d . . . . .
H57A H 0.318343 0.588648 1.102269 0.096 Uiso 1 1 calc R U . . .
H57B H 0.373127 0.685364 1.110225 0.096 Uiso 1 1 calc R U . . .
H57C H 0.397755 0.567106 1.103127 0.096 Uiso 1 1 calc R U . . .
C58 C 0.39888(9) 0.6644(2) 1.02510(8) 0.0443(5) Uani 1 1 d . . . . .
H58A H 0.383449 0.678268 0.990490 0.066 Uiso 1 1 calc R U . . .
H58B H 0.432927 0.605552 1.032774 0.066 Uiso 1 1 calc R U . . .
H58C H 0.421399 0.728406 1.042470 0.066 Uiso 1 1 calc R U . . .
C59 C 0.46459(7) 0.43592(14) 0.79232(5) 0.0236(3) Uani 1 1 d . . . . .
H59A H 0.444590 0.412614 0.758871 0.035 Uiso 1 1 calc R U . . .
H59B H 0.500634 0.384883 0.810245 0.035 Uiso 1 1 calc R U . . .
H59C H 0.486290 0.506236 0.793416 0.035 Uiso 1 1 calc R U . . .
C60 C 0.43619(8) 0.47780(14) 0.86261(5) 0.0244(3) Uani 1 1 d . . . . .
H60A H 0.460178 0.546323 0.863897 0.037 Uiso 1 1 calc R U . . .
H60B H 0.469918 0.425393 0.881884 0.037 Uiso 1 1 calc R U . . .
H60C H 0.396930 0.486136 0.875416 0.037 Uiso 1 1 calc R U . . .
C61 C 0.02826(7) 0.45722(12) 0.93283(5) 0.0206(2) Uani 1 1 d . . . . .
H61A H -0.005865 0.515321 0.929104 0.031 Uiso 1 1 calc R U . . .
H61B H 0.049866 0.440359 0.966970 0.031 Uiso 1 1 calc R U . . .
H61C H 0.003815 0.394189 0.915674 0.031 Uiso 1 1 calc R U . . .
C62 C 0.05405(8) 0.51491(12) 0.86274(5) 0.0205(2) Uani 1 1 d . . . . .
H62A H 0.092456 0.537982 0.851118 0.031 Uiso 1 1 calc R U . . .
H62B H 0.019184 0.572271 0.858028 0.031 Uiso 1 1 calc R U . . .
H62C H 0.031087 0.451770 0.844832 0.031 Uiso 1 1 calc R U . . .
C63 C 0.19311(8) 0.68035(10) 0.83998(5) 0.0180(2) Uani 1 1 d . . . . .
C64 C 0.19606(10) 0.75097(12) 0.87752(6) 0.0263(3) Uani 1 1 d . . . . .
H64 H 0.228124 0.737696 0.908797 0.032 Uiso 1 1 calc R U . . .
C65 C 0.15245(12) 0.84019(13) 0.86933(8) 0.0356(4) Uani 1 1 d . . . . .
H65 H 0.155336 0.887238 0.895129 0.043 Uiso 1 1 calc R U . . .
C66 C 0.10507(11) 0.86154(13) 0.82435(8) 0.0363(4) Uani 1 1 d . . . . .
H66 H 0.075421 0.922560 0.819104 0.044 Uiso 1 1 calc R U . . .
C67 C 0.10149(9) 0.79231(14) 0.78693(7) 0.0308(3) Uani 1 1 d . . . . .
H67 H 0.068950 0.806011 0.755854 0.037 Uiso 1 1 calc R U . . .
C68 C 0.14501(8) 0.70307(12) 0.79442(6) 0.0232(3) Uani 1 1 d . . . . .
H68 H 0.142095 0.656922 0.768314 0.028 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 98.30(3) . . ?
N7 Sb1 Sb2 48.01(3) . . ?
Ga1 Sb1 Sb2 104.460(6) . . ?
N7 Sb2 Ga2 107.45(3) . . ?
N7 Sb2 Sb1 48.84(3) . . ?
Ga2 Sb2 Sb1 100.733(6) . . ?
N5 Ga1 N2 107.77(5) . . ?
N5 Ga1 N1 107.02(5) . . ?
N2 Ga1 N1 92.06(4) . . ?
N5 Ga1 Sb1 122.52(3) . . ?
N2 Ga1 Sb1 111.44(3) . . ?
N1 Ga1 Sb1 111.70(3) . . ?
N6 Ga2 N3 111.66(5) . . ?
N6 Ga2 N4 106.50(5) . . ?
N3 Ga2 N4 91.43(4) . . ?
N6 Ga2 Sb2 123.68(3) . . ?
N3 Ga2 Sb2 101.98(3) . . ?
N4 Ga2 Sb2 116.65(3) . . ?
C1 N1 C6 118.64(11) . . ?
C1 N1 Ga1 120.61(9) . . ?
C6 N1 Ga1 120.26(7) . . ?
C3 N2 C18 118.09(11) . . ?
C3 N2 Ga1 120.49(9) . . ?
C18 N2 Ga1 121.38(8) . . ?
C30 N3 C35 120.33(11) . . ?
C30 N3 Ga2 122.27(9) . . ?
C35 N3 Ga2 117.19(8) . . ?
C32 N4 C47 119.04(10) . . ?
C32 N4 Ga2 121.53(9) . . ?
C47 N4 Ga2 119.23(8) . . ?
C60 N5 C59 111.14(11) . . ?
C60 N5 Ga1 125.83(9) . . ?
C59 N5 Ga1 122.78(9) . . ?
C61 N6 C62 112.08(11) . . ?
C61 N6 Ga2 122.73(9) . . ?
C62 N6 Ga2 125.03(9) . . ?
C63 N7 Sb2 125.58(8) . . ?
C63 N7 Sb1 124.61(9) . . ?
Sb2 N7 Sb1 83.15(4) . . ?
N1 C1 C2 123.40(12) . . ?
N1 C1 C4 120.56(12) . . ?
C2 C1 C4 116.04(11) . . ?
C3 C2 C1 127.62(11) . . ?
N2 C3 C2 123.46(11) . . ?
N2 C3 C5 119.60(12) . . ?
C2 C3 C5 116.93(11) . . ?
C7 C6 C11 121.02(12) . . ?
C7 C6 N1 120.39(11) . . ?
C11 C6 N1 118.59(11) . . ?
C8 C7 C6 118.17(12) . . ?
C8 C7 C12 119.11(12) . . ?
C6 C7 C12 122.72(12) . . ?
C9 C8 C7 121.61(13) . . ?
C8 C9 C10 119.56(13) . . ?
C9 C10 C11 121.26(13) . . ?
C10 C11 C6 118.33(12) . . ?
C10 C11 C15 120.29(12) . . ?
C6 C11 C15 121.30(12) . . ?
C7 C12 C14 109.80(13) . . ?
C7 C12 C13 112.16(14) . . ?
C14 C12 C13 110.50(15) . . ?
C11 C15 C17 113.63(12) . . ?
C11 C15 C16 110.50(12) . . ?
C17 C15 C16 109.99(12) . . ?
C19 C18 C23 121.17(13) . . ?
C19 C18 N2 120.56(12) . . ?
C23 C18 N2 118.27(12) . . ?
C20 C19 C18 118.19(14) . . ?
C20 C19 C24 119.37(14) . . ?
C18 C19 C24 122.45(13) . . ?
C21 C20 C19 121.20(15) . . ?
C22 C21 C20 119.93(14) . . ?
C21 C22 C23 121.44(15) . . ?
C22 C23 C18 118.05(14) . . ?
C22 C23 C27 119.20(14) . . ?
C18 C23 C27 122.75(12) . . ?
C19 C24 C26 110.79(13) . . ?
C19 C24 C25 111.84(15) . . ?
C26 C24 C25 110.27(14) . . ?
C23 C27 C29 111.28(13) . . ?
C23 C27 C28 111.86(13) . . ?
C29 C27 C28 109.93(13) . . ?
N3 C30 C31 122.91(12) . . ?
N3 C30 C33 120.57(11) . . ?
C31 C30 C33 116.51(11) . . ?
C30 C31 C32 127.30(12) . . ?
N4 C32 C31 123.93(11) . . ?
N4 C32 C34 120.14(12) . . ?
C31 C32 C34 115.93(11) . . ?
C36 C35 C40 121.34(12) . . ?
C36 C35 N3 119.83(11) . . ?
C40 C35 N3 118.73(12) . . ?
C37 C36 C35 118.14(13) . . ?
C37 C36 C41 119.28(13) . . ?
C35 C36 C41 122.58(11) . . ?
C38 C37 C36 120.95(15) . . ?
C39 C38 C37 120.36(15) . . ?
C38 C39 C40 121.23(15) . . ?
C39 C40 C35 117.96(14) . . ?
C39 C40 C44 119.91(14) . . ?
C35 C40 C44 122.12(12) . . ?
C36 C41 C43 111.58(12) . . ?
C36 C41 C42 111.36(12) . . ?
C43 C41 C42 109.84(12) . . ?
C45 C44 C40 112.01(18) . . ?
C45 C44 C46 108.84(15) . . ?
C40 C44 C46 113.60(14) . . ?
C48 C47 C52 120.91(13) . . ?
C48 C47 N4 120.94(12) . . ?
C52 C47 N4 118.14(12) . . ?
C49 C48 C47 118.31(13) . . ?
C49 C48 C53 118.94(13) . . ?
C47 C48 C53 122.75(12) . . ?
C50 C49 C48 121.35(15) . . ?
C51 C50 C49 119.60(15) . . ?
C50 C51 C52 121.55(15) . . ?
C51 C52 C47 118.27(15) . . ?
C51 C52 C56 120.30(15) . . ?
C47 C52 C56 121.41(14) . . ?
C48 C53 C55 110.68(13) . . ?
C48 C53 C54 111.99(13) . . ?
C55 C53 C54 109.65(13) . . ?
C58 C56 C57 109.96(16) . . ?
C58 C56 C52 114.15(18) . . ?
C57 C56 C52 110.74(19) . . ?
N7 C63 C68 120.97(12) . . ?
N7 C63 C64 121.15(14) . . ?
C68 C63 C64 117.74(14) . . ?
C65 C64 C63 120.61(17) . . ?
C66 C65 C64 121.15(16) . . ?
C65 C66 C67 118.86(15) . . ?
C66 C67 C68 120.75(18) . . ?
C67 C68 C63 120.89(15) . . ?
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 2.1141(11) . ?
Sb1 Ga1 2.65203(18) . ?
Sb1 Sb2 2.78824(16) . ?
Sb2 N7 2.0874(11) . ?
Sb2 Ga2 2.65640(18) . ?
Ga1 N5 1.8558(11) . ?
Ga1 N2 1.9904(11) . ?
Ga1 N1 2.0041(11) . ?
Ga2 N6 1.8534(11) . ?
Ga2 N3 1.9946(11) . ?
Ga2 N4 2.0028(10) . ?
N1 C1 1.3333(15) . ?
N1 C6 1.4445(16) . ?
N2 C3 1.3377(16) . ?
N2 C18 1.4439(17) . ?
N3 C30 1.3322(16) . ?
N3 C35 1.4397(16) . ?
N4 C32 1.3329(16) . ?
N4 C47 1.4422(17) . ?
N5 C60 1.4412(18) . ?
N5 C59 1.4421(17) . ?
N6 C61 1.4442(17) . ?
N6 C62 1.4472(17) . ?
N7 C63 1.3952(17) . ?
C1 C2 1.4057(19) . ?
C1 C4 1.5159(19) . ?
C2 C3 1.3982(19) . ?
C3 C5 1.5155(18) . ?
C6 C7 1.4089(18) . ?
C6 C11 1.4118(18) . ?
C7 C8 1.394(2) . ?
C7 C12 1.516(2) . ?
C8 C9 1.386(2) . ?
C9 C10 1.387(2) . ?
C10 C11 1.3962(19) . ?
C11 C15 1.5217(19) . ?
C12 C14 1.530(2) . ?
C12 C13 1.538(2) . ?
C15 C17 1.531(2) . ?
C15 C16 1.531(2) . ?
C18 C19 1.405(2) . ?
C18 C23 1.411(2) . ?
C19 C20 1.401(2) . ?
C19 C24 1.517(2) . ?
C20 C21 1.381(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.397(2) . ?
C23 C27 1.521(2) . ?
C24 C26 1.527(3) . ?
C24 C25 1.536(2) . ?
C27 C29 1.530(2) . ?
C27 C28 1.536(2) . ?
C30 C31 1.4001(18) . ?
C30 C33 1.5132(19) . ?
C31 C32 1.4007(19) . ?
C32 C34 1.5132(18) . ?
C35 C36 1.4047(19) . ?
C35 C40 1.4118(19) . ?
C36 C37 1.400(2) . ?
C36 C41 1.516(2) . ?
C37 C38 1.379(2) . ?
C38 C39 1.379(3) . ?
C39 C40 1.394(2) . ?
C40 C44 1.524(2) . ?
C41 C43 1.526(2) . ?
C41 C42 1.533(2) . ?
C44 C45 1.515(3) . ?
C44 C46 1.529(2) . ?
C47 C48 1.4033(19) . ?
C47 C52 1.4127(19) . ?
C48 C49 1.397(2) . ?
C48 C53 1.516(2) . ?
C49 C50 1.383(2) . ?
C50 C51 1.381(3) . ?
C51 C52 1.390(2) . ?
C52 C56 1.519(2) . ?
C53 C55 1.526(2) . ?
C53 C54 1.536(2) . ?
C56 C58 1.515(3) . ?
C56 C57 1.515(3) . ?
C63 C68 1.402(2) . ?
C63 C64 1.405(2) . ?
C64 C65 1.392(2) . ?
C65 C66 1.381(3) . ?
C66 C67 1.388(3) . ?
C67 C68 1.392(2) . ?
