#------------------------------------------------------------------------------
#$Date: 2022-03-04 01:12:45 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566529.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_1566529
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            'C65 H103 Ga2 N7 Sb2 Si'
_chemical_formula_weight         1393.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                 96.979(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7967(17)
_cell_length_b                   21.163(3)
_cell_length_c                   15.164(2)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      2.19
_cell_volume                     3439.2(9)
_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 0.997
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            108278
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.208
_diffrn_reflns_theta_min         1.925
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.131
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.131(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         26282
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+0.2629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                23400
_reflns_number_total             26282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00314g2.cif
_cod_data_source_block           mw_071_7m
_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'
_cod_database_code               1566529
_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   0.669
_shelx_estimated_absorpt_t_max   0.817
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.75784(2) 0.54882(2) 0.39053(2) 0.01668(4) Uani 1 1 d . . . . .
Sb2 Sb 0.62440(2) 0.45307(2) 0.31667(2) 0.02146(5) Uani 1 1 d . . . . .
Ga1 Ga 0.83557(3) 0.52164(2) 0.58976(2) 0.01179(6) Uani 1 1 d . . . . .
Ga2 Ga 0.67148(3) 0.48229(2) 0.15870(2) 0.01425(6) Uani 1 1 d . . . . .
Si1 Si 0.55764(8) 0.58428(5) 0.53381(6) 0.01948(17) Uani 1 1 d . . . . .
N1 N 0.9074(2) 0.58256(13) 0.67836(16) 0.0144(5) Uani 1 1 d . . . . .
N2 N 0.8168(2) 0.45211(13) 0.67357(16) 0.0141(4) Uani 1 1 d . . . . .
N3 N 0.5724(2) 0.42207(12) 0.07477(17) 0.0136(4) Uani 1 1 d . . . . .
N4 N 0.5938(3) 0.55737(12) 0.09250(17) 0.0180(5) Uani 1 1 d . . . . .
N5 N 0.6964(2) 0.55027(14) 0.51591(15) 0.0152(4) Uani 1 1 d . . . . .
N6 N 0.9290(2) 0.50099(13) 0.49188(17) 0.0176(5) Uani 1 1 d . . . . .
N7 N 0.8367(2) 0.48329(17) 0.13270(19) 0.0258(6) Uani 1 1 d . . . . .
C1 C 0.8638(3) 0.58129(15) 0.7578(2) 0.0167(5) Uani 1 1 d . . . . .
C2 C 0.8033(3) 0.52949(15) 0.7896(2) 0.0187(6) Uani 1 1 d . . . . .
H2 H 0.762535 0.536881 0.840700 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7948(3) 0.46766(15) 0.7557(2) 0.0167(6) Uani 1 1 d . . . . .
C4 C 0.8785(4) 0.63820(17) 0.8183(2) 0.0255(7) Uani 1 1 d . . . . .
H4A H 0.949117 0.663745 0.804146 0.038 Uiso 1 1 calc R U . . .
H4B H 0.893718 0.624142 0.880284 0.038 Uiso 1 1 calc R U . . .
H4C H 0.802081 0.663627 0.809852 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7623(3) 0.41698(17) 0.8198(2) 0.0252(7) Uani 1 1 d . . . . .
H5A H 0.730121 0.379617 0.786322 0.038 Uiso 1 1 calc R U . . .
H5B H 0.698467 0.433105 0.854750 0.038 Uiso 1 1 calc R U . . .
H5C H 0.837126 0.405485 0.859731 0.038 Uiso 1 1 calc R U . . .
C6 C 1.0059(3) 0.62711(15) 0.6659(2) 0.0175(6) Uani 1 1 d . . . . .
C7 C 1.1276(3) 0.61250(16) 0.7057(2) 0.0211(6) Uani 1 1 d . . . . .
C8 C 1.2234(3) 0.65564(19) 0.6939(3) 0.0299(8) Uani 1 1 d . . . . .
H8 H 1.305731 0.647077 0.721073 0.036 Uiso 1 1 calc R U . . .
C9 C 1.2019(4) 0.7093(2) 0.6449(3) 0.0376(10) Uani 1 1 d . . . . .
H9 H 1.268609 0.737317 0.637624 0.045 Uiso 1 1 calc R U . . .
C10 C 1.0821(4) 0.72276(19) 0.6055(3) 0.0322(8) Uani 1 1 d . . . . .
H10 H 1.067579 0.760221 0.571259 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9821(3) 0.68222(16) 0.6152(2) 0.0219(6) Uani 1 1 d . . . . .
C12 C 1.1588(3) 0.55408(18) 0.7618(2) 0.0238(6) Uani 1 1 d . . . . .
H12 H 1.085167 0.525118 0.752958 0.029 Uiso 1 1 calc R U . . .
C13 C 1.1839(4) 0.5696(2) 0.8608(3) 0.0397(10) Uani 1 1 d . . . . .
H13A H 1.258666 0.595995 0.871848 0.060 Uiso 1 1 calc R U . . .
H13B H 1.196725 0.530279 0.894942 0.060 Uiso 1 1 calc R U . . .
H13C H 1.112234 0.592337 0.879230 0.060 Uiso 1 1 calc R U . . .
C14 C 1.2713(3) 0.5187(2) 0.7330(3) 0.0327(8) Uani 1 1 d . . . . .
H14A H 1.255894 0.509299 0.669308 0.049 Uiso 1 1 calc R U . . .
H14B H 1.283733 0.479063 0.766425 0.049 Uiso 1 1 calc R U . . .
H14C H 1.346172 0.544978 0.744848 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8519(3) 0.70116(17) 0.5742(3) 0.0260(7) Uani 1 1 d . . . . .
H15 H 0.795063 0.664115 0.577153 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8034(5) 0.7560(2) 0.6276(3) 0.0438(11) Uani 1 1 d . . . . .
H16A H 0.853635 0.793868 0.620898 0.066 Uiso 1 1 calc R U . . .
H16B H 0.809817 0.744296 0.690538 0.066 Uiso 1 1 calc R U . . .
H16C H 0.716017 0.764627 0.605364 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8502(4) 0.7204(2) 0.4768(3) 0.0373(9) Uani 1 1 d . . . . .
H17A H 0.885087 0.686142 0.443987 0.056 Uiso 1 1 calc R U . . .
H17B H 0.900294 0.758682 0.473102 0.056 Uiso 1 1 calc R U . . .
H17C H 0.764048 0.728633 0.450945 0.056 Uiso 1 1 calc R U . . .
C18 C 0.8214(3) 0.38554(14) 0.6524(2) 0.0166(5) Uani 1 1 d . . . . .
C19 C 0.9338(3) 0.35226(16) 0.6766(2) 0.0201(6) Uani 1 1 d . . . . .
C20 C 0.9326(4) 0.28681(17) 0.6650(3) 0.0273(7) Uani 1 1 d . . . . .
H20 H 1.006414 0.263205 0.682319 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8253(4) 0.25570(17) 0.6286(3) 0.0326(9) Uani 1 1 d . . . . .
H21 H 0.825347 0.211007 0.622694 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7190(4) 0.28945(17) 0.6011(3) 0.0298(8) Uani 1 1 d . . . . .
H22 H 0.647137 0.267729 0.574145 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7137(3) 0.35491(15) 0.6117(2) 0.0202(6) Uani 1 1 d . . . . .
C24 C 1.0560(3) 0.38516(17) 0.7124(2) 0.0238(7) Uani 1 1 d . . . . .
H24 H 1.047615 0.430873 0.696134 0.029 Uiso 1 1 calc R U . . .
C25 C 1.0829(4) 0.3810(3) 0.8135(3) 0.0414(11) Uani 1 1 d . . . . .
H25A H 1.067649 0.337813 0.832699 0.062 Uiso 1 1 calc R U . . .
H25B H 1.028099 0.410282 0.840551 0.062 Uiso 1 1 calc R U . . .
H25C H 1.170167 0.392372 0.832052 0.062 Uiso 1 1 calc R U . . .
C26 C 1.1674(3) 0.35877(19) 0.6711(3) 0.0287(7) Uani 1 1 d . . . . .
H26A H 1.152374 0.363269 0.606329 0.043 Uiso 1 1 calc R U . . .
H26B H 1.178295 0.313982 0.686485 0.043 Uiso 1 1 calc R U . . .
H26C H 1.242893 0.382147 0.693853 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5931(3) 0.39069(17) 0.5823(2) 0.0237(7) Uani 1 1 d . . . . .
H27 H 0.616068 0.431798 0.556154 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5193(3) 0.4057(2) 0.6611(3) 0.0315(8) Uani 1 1 d . . . . .
H28A H 0.434761 0.419515 0.638274 0.047 Uiso 1 1 calc R U . . .
H28B H 0.561726 0.439469 0.697330 0.047 Uiso 1 1 calc R U . . .
H28C H 0.514593 0.367782 0.697542 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5072(4) 0.3551(2) 0.5106(3) 0.0373(9) Uani 1 1 d . . . . .
H29A H 0.439299 0.383044 0.485888 0.056 Uiso 1 1 calc R U . . .
H29B H 0.472138 0.317908 0.537052 0.056 Uiso 1 1 calc R U . . .
H29C H 0.555345 0.341660 0.463128 0.056 Uiso 1 1 calc R U . . .
C30 C 0.5342(3) 0.43639(14) -0.00902(19) 0.0140(5) Uani 1 1 d . . . . .
C31 C 0.5376(3) 0.49810(15) -0.0429(2) 0.0175(6) Uani 1 1 d . . . . .
H31 H 0.525474 0.502015 -0.105735 0.021 Uiso 1 1 calc R U . . .
C32 C 0.5567(3) 0.55470(16) 0.0053(2) 0.0184(6) Uani 1 1 d . . . . .
C33 C 0.4834(3) 0.38530(16) -0.0736(2) 0.0210(6) Uani 1 1 d . . . . .
H33A H 0.449299 0.404692 -0.130021 0.031 Uiso 1 1 calc R U . . .
H33B H 0.417343 0.361983 -0.048675 0.031 Uiso 1 1 calc R U . . .
H33C H 0.550822 0.356179 -0.083747 0.031 Uiso 1 1 calc R U . . .
C34 C 0.5311(4) 0.61496(17) -0.0468(2) 0.0277(7) Uani 1 1 d . . . . .
H34A H 0.609870 0.637208 -0.050743 0.042 Uiso 1 1 calc R U . . .
H34B H 0.475524 0.641955 -0.016767 0.042 Uiso 1 1 calc R U . . .
H34C H 0.491372 0.604867 -0.106681 0.042 Uiso 1 1 calc R U . . .
C35 C 0.5457(3) 0.36045(15) 0.1079(2) 0.0162(5) Uani 1 1 d . . . . .
C36 C 0.6332(3) 0.31187(16) 0.1093(2) 0.0241(7) Uani 1 1 d . . . . .
C37 C 0.6056(4) 0.25356(17) 0.1451(3) 0.0308(8) Uani 1 1 d . . . . .
H37 H 0.664608 0.220186 0.146130 0.037 Uiso 1 1 calc R U . . .
C38 C 0.4936(4) 0.24331(17) 0.1791(2) 0.0279(7) Uani 1 1 d . . . . .
H38 H 0.476322 0.203385 0.203454 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4083(3) 0.29138(17) 0.1771(3) 0.0263(7) Uani 1 1 d . . . . .
H39 H 0.331551 0.284075 0.200033 0.032 Uiso 1 1 calc R U . . .
C40 C 0.4310(3) 0.35088(16) 0.1423(2) 0.0209(6) Uani 1 1 d . . . . .
C41 C 0.7594(4) 0.3199(2) 0.0738(4) 0.0439(12) Uani 1 1 d . . . . .
H41 H 0.765501 0.364352 0.052323 0.053 Uiso 1 1 calc R U . . .
C42 C 0.7717(6) 0.2753(3) -0.0040(4) 0.069(2) Uani 1 1 d . . . . .
H42A H 0.703570 0.283211 -0.051527 0.103 Uiso 1 1 calc R U . . .
H42B H 0.767669 0.231416 0.016148 0.103 Uiso 1 1 calc R U . . .
H42C H 0.851886 0.282625 -0.026441 0.103 Uiso 1 1 calc R U . . .
C43 C 0.8651(4) 0.3086(3) 0.1481(5) 0.0622(17) Uani 1 1 d . . . . .
H43A H 0.861259 0.265016 0.169349 0.093 Uiso 1 1 calc R U . . .
H43B H 0.856748 0.337849 0.197159 0.093 Uiso 1 1 calc R U . . .
H43C H 0.945316 0.315737 0.125654 0.093 Uiso 1 1 calc R U . . .
C44 C 0.3335(4) 0.4023(2) 0.1425(3) 0.0362(10) Uani 1 1 d . . . . .
H44 H 0.375620 0.443659 0.134654 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2293(5) 0.3952(4) 0.0661(3) 0.074(2) Uani 1 1 d . . . . .
H45A H 0.265328 0.391675 0.010003 0.111 Uiso 1 1 calc R U . . .
H45B H 0.174503 0.432211 0.063927 0.111 Uiso 1 1 calc R U . . .
H45C H 0.180864 0.357044 0.075073 0.111 Uiso 1 1 calc R U . . .
C46 C 0.2761(4) 0.4055(2) 0.2302(3) 0.0424(11) Uani 1 1 d . . . . .
H46A H 0.228254 0.444662 0.232229 0.064 Uiso 1 1 calc R U . . .
H46B H 0.342827 0.404545 0.280175 0.064 Uiso 1 1 calc R U . . .
H46C H 0.220713 0.369164 0.234231 0.064 Uiso 1 1 calc R U . . .
C47 C 0.5878(4) 0.61785(16) 0.1371(2) 0.0233(7) Uani 1 1 d . . . . .
C48 C 0.6861(4) 0.66145(18) 0.1398(3) 0.0322(8) Uani 1 1 d . . . . .
C49 C 0.6741(5) 0.7186(2) 0.1835(3) 0.0457(12) Uani 1 1 d . . . . .
H49 H 0.739730 0.748637 0.185469 0.055 Uiso 1 1 calc R U . . .
C50 C 0.5709(5) 0.73284(19) 0.2237(3) 0.0446(12) Uani 1 1 d . . . . .
H50 H 0.565620 0.772065 0.253493 0.054 Uiso 1 1 calc R U . . .
C51 C 0.4738(5) 0.68939(19) 0.2207(3) 0.0363(9) Uani 1 1 d . . . . .
H51 H 0.401527 0.699738 0.247741 0.044 Uiso 1 1 calc R U . . .
C52 C 0.4800(4) 0.63110(17) 0.1788(2) 0.0265(7) Uani 1 1 d . . . . .
C53 C 0.8051(5) 0.6496(2) 0.0982(3) 0.0440(12) Uani 1 1 d . . . . .
H53 H 0.793690 0.609959 0.062176 0.053 Uiso 1 1 calc R U . . .
C54 C 0.8340(7) 0.7041(2) 0.0358(4) 0.0629(18) Uani 1 1 d . . . . .
H54A H 0.906647 0.692878 0.006092 0.094 Uiso 1 1 calc R U . . .
H54B H 0.851951 0.742701 0.070703 0.094 Uiso 1 1 calc R U . . .
H54C H 0.761791 0.711173 -0.008801 0.094 Uiso 1 1 calc R U . . .
C55 C 0.9146(5) 0.6400(3) 0.1699(4) 0.0537(14) Uani 1 1 d . . . . .
H55A H 0.988047 0.626746 0.142452 0.080 Uiso 1 1 calc R U . . .
H55B H 0.893653 0.607306 0.211430 0.080 Uiso 1 1 calc R U . . .
H55C H 0.932838 0.679705 0.202114 0.080 Uiso 1 1 calc R U . . .
C56 C 0.3734(4) 0.5839(2) 0.1789(3) 0.0326(8) Uani 1 1 d . . . . .
H56 H 0.411848 0.540833 0.181541 0.039 Uiso 1 1 calc R U . . .
C57 C 0.2820(5) 0.5861(3) 0.0951(3) 0.0563(15) Uani 1 1 d . . . . .
H57A H 0.325438 0.575679 0.043894 0.084 Uiso 1 1 calc R U . . .
H57B H 0.246374 0.628626 0.087603 0.084 Uiso 1 1 calc R U . . .
H57C H 0.215035 0.555442 0.099552 0.084 Uiso 1 1 calc R U . . .
C58 C 0.3022(4) 0.5894(2) 0.2590(3) 0.0413(10) Uani 1 1 d . . . . .
H58A H 0.260258 0.630562 0.257955 0.062 Uiso 1 1 calc R U . . .
H58B H 0.360477 0.585721 0.313580 0.062 Uiso 1 1 calc R U . . .
H58C H 0.239859 0.555656 0.257204 0.062 Uiso 1 1 calc R U . . .
C59 C 0.5614(3) 0.6054(2) 0.6543(3) 0.0326(9) Uani 1 1 d . . . . .
H59A H 0.634491 0.631927 0.672618 0.049 Uiso 1 1 calc R U . . .
H59B H 0.566434 0.566741 0.690132 0.049 Uiso 1 1 calc R U . . .
H59C H 0.485384 0.628628 0.663205 0.049 Uiso 1 1 calc R U . . .
C60 C 0.4175(3) 0.53318(18) 0.5025(3) 0.0275(8) Uani 1 1 d . . . . .
H60A H 0.418829 0.517227 0.441949 0.041 Uiso 1 1 calc R U . . .
H60B H 0.341548 0.558044 0.505332 0.041 Uiso 1 1 calc R U . . .
H60C H 0.418923 0.497521 0.543845 0.041 Uiso 1 1 calc R U . . .
C61 C 0.5256(4) 0.65923(19) 0.4697(3) 0.0349(9) Uani 1 1 d . . . . .
H61A H 0.533895 0.651671 0.406951 0.052 Uiso 1 1 calc R U . . .
H61B H 0.585444 0.691686 0.493214 0.052 Uiso 1 1 calc R U . . .
H61C H 0.440641 0.673597 0.475419 0.052 Uiso 1 1 calc R U . . .
C62 C 0.9424(3) 0.43348(18) 0.4713(2) 0.0252(7) Uani 1 1 d . . . . .
H62A H 0.862176 0.412089 0.472893 0.038 Uiso 1 1 calc R U . . .
H62B H 1.005212 0.414367 0.515420 0.038 Uiso 1 1 calc R U . . .
H62C H 0.968659 0.429059 0.412009 0.038 Uiso 1 1 calc R U . . .
C63 C 1.0468(3) 0.5347(2) 0.4835(2) 0.0303(9) Uani 1 1 d . . . . .
H63A H 1.070843 0.527633 0.423966 0.045 Uiso 1 1 calc R U . . .
H63B H 1.112600 0.518695 0.528133 0.045 Uiso 1 1 calc R U . . .
H63C H 1.035185 0.579999 0.492724 0.045 Uiso 1 1 calc R U . . .
C64 C 0.9445(3) 0.4703(2) 0.1972(3) 0.0333(9) Uani 1 1 d . . . . .
H64A H 0.983546 0.430631 0.181637 0.050 Uiso 1 1 calc R U . . .
H64B H 0.917966 0.466471 0.256508 0.050 Uiso 1 1 calc R U . . .
H64C H 1.004784 0.504858 0.196916 0.050 Uiso 1 1 calc R U . . .
C65 C 0.8707(3) 0.4876(2) 0.0441(2) 0.0282(8) Uani 1 1 d . . . . .
H65A H 0.796729 0.498012 0.002572 0.042 Uiso 1 1 calc R U . . .
H65B H 0.904920 0.447071 0.027326 0.042 Uiso 1 1 calc R U . . .
H65C H 0.933709 0.520759 0.041961 0.042 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'
Si Si 0.0817 0.0704 '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
N5 Sb1 N6 74.71(9) . . ?
N5 Sb1 Sb2 100.33(8) . . ?
N6 Sb1 Sb2 106.04(7) . . ?
N5 Sb1 Ga1 36.02(7) . . ?
N6 Sb1 Ga1 38.94(6) . . ?
Sb2 Sb1 Ga1 109.846(12) . . ?
Ga2 Sb2 Sb1 92.905(13) . . ?
N5 Ga1 N6 94.00(11) . . ?
N5 Ga1 N1 115.01(12) . . ?
N6 Ga1 N1 118.29(11) . . ?
N5 Ga1 N2 119.47(11) . . ?
N6 Ga1 N2 115.36(11) . . ?
N1 Ga1 N2 96.47(11) . . ?
N5 Ga1 Sb1 41.25(7) . . ?
N6 Ga1 Sb1 53.10(8) . . ?
N1 Ga1 Sb1 125.99(8) . . ?
N2 Ga1 Sb1 137.10(8) . . ?
N7 Ga2 N4 103.67(13) . . ?
N7 Ga2 N3 108.69(12) . . ?
N4 Ga2 N3 91.57(11) . . ?
N7 Ga2 Sb2 119.84(9) . . ?
N4 Ga2 Sb2 122.39(8) . . ?
N3 Ga2 Sb2 106.56(7) . . ?
N5 Si1 C61 112.58(16) . . ?
N5 Si1 C60 114.33(15) . . ?
C61 Si1 C60 105.38(18) . . ?
N5 Si1 C59 109.77(15) . . ?
C61 Si1 C59 106.5(2) . . ?
C60 Si1 C59 107.81(18) . . ?
C1 N1 C6 118.1(3) . . ?
C1 N1 Ga1 116.7(2) . . ?
C6 N1 Ga1 125.14(19) . . ?
C3 N2 C18 117.5(3) . . ?
C3 N2 Ga1 117.4(2) . . ?
C18 N2 Ga1 125.09(19) . . ?
C30 N3 C35 119.4(3) . . ?
C30 N3 Ga2 122.8(2) . . ?
C35 N3 Ga2 117.77(19) . . ?
C32 N4 C47 118.3(3) . . ?
C32 N4 Ga2 121.2(2) . . ?
C47 N4 Ga2 120.3(2) . . ?
Si1 N5 Ga1 134.30(14) . . ?
Si1 N5 Sb1 122.07(13) . . ?
Ga1 N5 Sb1 102.73(11) . . ?
C62 N6 C63 110.0(3) . . ?
C62 N6 Ga1 116.9(2) . . ?
C63 N6 Ga1 119.3(2) . . ?
C62 N6 Sb1 110.5(2) . . ?
C63 N6 Sb1 109.6(2) . . ?
Ga1 N6 Sb1 87.96(10) . . ?
C65 N7 C64 111.5(3) . . ?
C65 N7 Ga2 123.7(2) . . ?
C64 N7 Ga2 124.2(2) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 C4 120.4(3) . . ?
C2 C1 C4 115.9(3) . . ?
C1 C2 C3 128.3(3) . . ?
N2 C3 C2 124.0(3) . . ?
N2 C3 C5 120.3(3) . . ?
C2 C3 C5 115.7(3) . . ?
C11 C6 C7 121.0(3) . . ?
C11 C6 N1 121.6(3) . . ?
C7 C6 N1 117.4(3) . . ?
C8 C7 C6 117.6(3) . . ?
C8 C7 C12 118.9(3) . . ?
C6 C7 C12 123.4(3) . . ?
C9 C8 C7 122.0(4) . . ?
C8 C9 C10 119.7(3) . . ?
C9 C10 C11 121.3(4) . . ?
C10 C11 C6 118.3(3) . . ?
C10 C11 C15 118.8(3) . . ?
C6 C11 C15 122.8(3) . . ?
C7 C12 C13 112.2(3) . . ?
C7 C12 C14 111.6(3) . . ?
C13 C12 C14 109.4(3) . . ?
C11 C15 C17 111.5(3) . . ?
C11 C15 C16 109.8(3) . . ?
C17 C15 C16 110.0(3) . . ?
C23 C18 C19 121.5(3) . . ?
C23 C18 N2 119.8(3) . . ?
C19 C18 N2 118.7(3) . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 C24 119.3(3) . . ?
C18 C19 C24 122.8(3) . . ?
C21 C20 C19 121.0(3) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C23 121.7(4) . . ?
C22 C23 C18 117.7(3) . . ?
C22 C23 C27 120.2(3) . . ?
C18 C23 C27 122.0(3) . . ?
C25 C24 C26 109.1(3) . . ?
C25 C24 C19 112.4(3) . . ?
C26 C24 C19 112.0(3) . . ?
C23 C27 C29 112.6(3) . . ?
C23 C27 C28 112.2(3) . . ?
C29 C27 C28 108.9(3) . . ?
N3 C30 C31 123.0(3) . . ?
N3 C30 C33 120.2(3) . . ?
C31 C30 C33 116.8(3) . . ?
C30 C31 C32 127.6(3) . . ?
N4 C32 C31 124.0(3) . . ?
N4 C32 C34 119.8(3) . . ?
C31 C32 C34 116.2(3) . . ?
C36 C35 C40 120.7(3) . . ?
C36 C35 N3 120.6(3) . . ?
C40 C35 N3 118.6(3) . . ?
C37 C36 C35 118.8(3) . . ?
C37 C36 C41 118.4(3) . . ?
C35 C36 C41 122.8(3) . . ?
C38 C37 C36 121.3(3) . . ?
C39 C38 C37 119.3(3) . . ?
C38 C39 C40 121.9(3) . . ?
C39 C40 C35 118.0(3) . . ?
C39 C40 C44 119.5(3) . . ?
C35 C40 C44 122.5(3) . . ?
C43 C41 C42 110.3(4) . . ?
C43 C41 C36 109.9(4) . . ?
C42 C41 C36 111.5(4) . . ?
C40 C44 C45 112.2(4) . . ?
C40 C44 C46 112.7(4) . . ?
C45 C44 C46 109.0(3) . . ?
C48 C47 C52 121.0(3) . . ?
C48 C47 N4 121.1(3) . . ?
C52 C47 N4 117.8(3) . . ?
C49 C48 C47 118.1(4) . . ?
C49 C48 C53 118.3(4) . . ?
C47 C48 C53 123.6(3) . . ?
C50 C49 C48 122.2(4) . . ?
C49 C50 C51 119.4(4) . . ?
C50 C51 C52 121.5(4) . . ?
C51 C52 C47 117.8(4) . . ?
C51 C52 C56 120.1(4) . . ?
C47 C52 C56 122.1(3) . . ?
C48 C53 C55 110.4(4) . . ?
C48 C53 C54 112.0(5) . . ?
C55 C53 C54 109.8(4) . . ?
C57 C56 C58 109.1(4) . . ?
C57 C56 C52 113.2(4) . . ?
C58 C56 C52 113.9(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 N5 2.089(2) . ?
Sb1 N6 2.472(3) . ?
Sb1 Sb2 2.6541(4) . ?
Sb1 Ga1 3.0897(6) . ?
Sb2 Ga2 2.5836(5) . ?
Ga1 N5 1.863(2) . ?
Ga1 N6 1.943(2) . ?
Ga1 N1 1.954(3) . ?
Ga1 N2 1.971(3) . ?
Ga2 N7 1.873(3) . ?
Ga2 N4 2.008(3) . ?
Ga2 N3 2.014(3) . ?
Si1 N5 1.713(3) . ?
Si1 C61 1.870(4) . ?
Si1 C60 1.873(4) . ?
Si1 C59 1.877(4) . ?
N1 C1 1.346(4) . ?
N1 C6 1.450(4) . ?
N2 C3 1.336(4) . ?
N2 C18 1.447(4) . ?
N3 C30 1.323(4) . ?
N3 C35 1.439(4) . ?
N4 C32 1.335(4) . ?
N4 C47 1.453(4) . ?
N6 C62 1.473(5) . ?
N6 C63 1.477(4) . ?
N7 C65 1.439(4) . ?
N7 C64 1.453(4) . ?
C1 C2 1.392(4) . ?
C1 C4 1.511(4) . ?
C2 C3 1.405(4) . ?
C3 C5 1.518(4) . ?
C6 C11 1.404(5) . ?
C6 C7 1.412(5) . ?
C7 C8 1.407(5) . ?
C7 C12 1.515(5) . ?
C8 C9 1.362(6) . ?
C9 C10 1.387(6) . ?
C10 C11 1.401(5) . ?
C11 C15 1.520(5) . ?
C12 C13 1.529(5) . ?
C12 C14 1.536(5) . ?
C15 C17 1.529(6) . ?
C15 C16 1.543(6) . ?
C18 C23 1.407(5) . ?
C18 C19 1.412(5) . ?
C19 C20 1.396(5) . ?
C19 C24 1.532(5) . ?
C20 C21 1.388(6) . ?
C21 C22 1.373(6) . ?
C22 C23 1.397(5) . ?
C23 C27 1.526(5) . ?
C24 C25 1.527(5) . ?
C24 C26 1.528(5) . ?
C27 C29 1.538(5) . ?
C27 C28 1.547(5) . ?
C30 C31 1.405(4) . ?
C30 C33 1.516(4) . ?
C31 C32 1.406(4) . ?
C32 C34 1.508(5) . ?
C35 C36 1.395(5) . ?
C35 C40 1.415(4) . ?
C36 C37 1.394(5) . ?
C36 C41 1.535(5) . ?
C37 C38 1.388(5) . ?
C38 C39 1.370(6) . ?
C39 C40 1.398(5) . ?
C40 C44 1.515(5) . ?
C41 C43 1.523(8) . ?
C41 C42 1.529(8) . ?
C44 C45 1.521(7) . ?
C44 C46 1.536(6) . ?
C47 C48 1.403(5) . ?
C47 C52 1.419(5) . ?
C48 C49 1.392(5) . ?
C48 C53 1.519(6) . ?
C49 C50 1.367(7) . ?
C50 C51 1.392(7) . ?
C51 C52 1.393(5) . ?
C52 C56 1.524(6) . ?
C53 C55 1.520(8) . ?
C53 C54 1.547(7) . ?
C56 C57 1.512(6) . ?
C56 C58 1.519(6) . ?
