#------------------------------------------------------------------------------
#$Date: 2022-03-04 01:12:45 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566527.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_1566527
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            'C64.5 H98 Cl2 Ga2 N4 Sb2 Si'
_chemical_formula_weight         1411.39
_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   mixed
_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                 96.970(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7547(17)
_cell_length_b                   10.5843(9)
_cell_length_c                   33.512(3)
_cell_measurement_reflns_used    9539
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.98
_cell_measurement_theta_min      2.66
_cell_volume                     6955.2(10)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_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(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            273985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.760
_diffrn_reflns_theta_min         2.253
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    8.131
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.48
_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    1.348
_exptl_crystal_description       needle
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.943
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         15129
_refine_ls_number_restraints     348
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0359
_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)+(0.0362P)²+11.7785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12943
_reflns_number_total             15129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00314g2.cif
_cod_data_source_block           mw_112_3frm
_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_cell_volume        6955.1(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C64.50 H98 Cl2 Ga2 N4 Sb2 Si'
_cod_database_code               1566527
_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   0.170
_shelx_estimated_absorpt_t_max   0.737
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 0.26348(2) -0.01499(2) 0.35914(2) 0.02548(6) Uani 1 1 d . . . . .
Sb2 Sb 0.24266(2) 0.21973(2) 0.39416(2) 0.02953(6) Uani 1 1 d . . . . .
Ga1 Ga 0.34945(2) 0.05651(4) 0.30981(2) 0.02547(9) Uani 1 1 d . . . . .
Ga2 Ga 0.13193(2) 0.17424(3) 0.42935(2) 0.02033(8) Uani 1 1 d . . . . .
Cl1 Cl 0.39175(5) 0.25007(8) 0.32121(3) 0.03757(18) Uani 1 1 d . . . . .
Cl2 Cl 0.09680(4) -0.02409(7) 0.43504(2) 0.02936(15) Uani 1 1 d . . . . .
N1 N 0.43120(13) -0.0470(3) 0.30559(8) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.31554(13) 0.0490(2) 0.25276(8) 0.0258(5) Uani 1 1 d . . . . .
N3 N 0.11798(12) 0.2464(2) 0.48248(7) 0.0209(5) Uani 1 1 d . . . . .
N4 N 0.05405(12) 0.2641(2) 0.40013(7) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.45769(16) -0.0561(3) 0.27072(10) 0.0307(7) Uani 1 1 d . . . . .
C2 C 0.42569(19) -0.0068(3) 0.23446(10) 0.0348(7) Uani 1 1 d . . . . .
H2 H 0.453411 -0.000459 0.213284 0.042 Uiso 1 1 calc R U . . .
C3 C 0.35877(18) 0.0339(3) 0.22540(10) 0.0306(7) Uani 1 1 d . . . . .
C4 C 0.52420(18) -0.1242(4) 0.26892(11) 0.0409(8) Uani 1 1 d . . . . .
H4A H 0.530227 -0.140884 0.240801 0.061 Uiso 1 1 calc R U . . .
H4B H 0.523747 -0.204338 0.283517 0.061 Uiso 1 1 calc R U . . .
H4C H 0.561899 -0.071614 0.281256 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3350(2) 0.0599(4) 0.18139(11) 0.0448(9) Uani 1 1 d . . . . .
H5A H 0.369224 0.028889 0.164919 0.067 Uiso 1 1 calc R U . . .
H5B H 0.328814 0.151047 0.177286 0.067 Uiso 1 1 calc R U . . .
H5C H 0.291579 0.016544 0.173549 0.067 Uiso 1 1 calc R U . . .
C6 C 0.46662(16) -0.1137(3) 0.33983(10) 0.0307(7) Uani 1 1 d . . . . .
C7 C 0.52412(18) -0.0582(4) 0.36215(11) 0.0415(9) Uani 1 1 d . . . . .
C8 C 0.5604(2) -0.1320(5) 0.39183(12) 0.0535(12) Uani 1 1 d . . . . .
H8 H 0.599817 -0.097793 0.407079 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5408(2) -0.2523(6) 0.39954(13) 0.0595(13) Uani 1 1 d . . . . .
H9 H 0.567167 -0.301196 0.419500 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4826(2) -0.3033(5) 0.37845(12) 0.0488(10) Uani 1 1 d . . . . .
H10 H 0.468850 -0.386433 0.384488 0.059 Uiso 1 1 calc R U . . .
C11 C 0.44408(17) -0.2343(4) 0.34850(10) 0.0344(7) Uani 1 1 d . . . . .
C12 C 0.5440(6) 0.079(2) 0.3559(4) 0.053(3) Uani 0.795(5) 1 d D U P A 1
H12 H 0.516543 0.112149 0.331021 0.064 Uiso 0.795(5) 1 calc R U P A 1
C13 C 0.5295(3) 0.1598(6) 0.39200(19) 0.0595(16) Uani 0.795(5) 1 d D . P A 1
H13A H 0.538115 0.248910 0.386463 0.089 Uiso 0.795(5) 1 calc R U P A 1
H13B H 0.559415 0.132931 0.415976 0.089 Uiso 0.795(5) 1 calc R U P A 1
H13C H 0.481791 0.149085 0.396585 0.089 Uiso 0.795(5) 1 calc R U P A 1
C14 C 0.6207(3) 0.0914(9) 0.3513(3) 0.085(3) Uani 0.795(5) 1 d D . P A 1
H14A H 0.632027 0.035270 0.329845 0.128 Uiso 0.795(5) 1 calc R U P A 1
H14B H 0.647903 0.067939 0.376673 0.128 Uiso 0.795(5) 1 calc R U P A 1
H14C H 0.630899 0.178967 0.344605 0.128 Uiso 0.795(5) 1 calc R U P A 1
C12' C 0.552(2) 0.072(8) 0.3594(11) 0.053(5) Uani 0.205(5) 1 d D U P A 2
H12' H 0.510852 0.126836 0.353357 0.063 Uiso 0.205(5) 1 calc R U P A 2
C13' C 0.591(3) 0.128(6) 0.3980(10) 0.20(3) Uani 0.205(5) 1 d D U P A 2
H13D H 0.606817 0.213098 0.392347 0.294 Uiso 0.205(5) 1 calc R U P A 2
H13E H 0.561109 0.131592 0.419120 0.294 Uiso 0.205(5) 1 calc R U P A 2
H13F H 0.630655 0.074294 0.406859 0.294 Uiso 0.205(5) 1 calc R U P A 2
C14' C 0.594(3) 0.094(5) 0.3246(11) 0.16(3) Uani 0.205(5) 1 d D U P A 2
H14D H 0.610427 0.182152 0.325309 0.242 Uiso 0.205(5) 1 calc R U P A 2
H14E H 0.633845 0.037314 0.327290 0.242 Uiso 0.205(5) 1 calc R U P A 2
H14F H 0.566355 0.078284 0.298934 0.242 Uiso 0.205(5) 1 calc R U P A 2
C15 C 0.38094(17) -0.2931(3) 0.32530(10) 0.0326(7) Uani 1 1 d . . . . .
H15 H 0.350877 -0.222034 0.314332 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3396(2) -0.3735(4) 0.35139(13) 0.0453(9) Uani 1 1 d . . . . .
H16A H 0.294518 -0.390660 0.336733 0.068 Uiso 1 1 calc R U . . .
H16B H 0.334273 -0.327942 0.376279 0.068 Uiso 1 1 calc R U . . .
H16C H 0.363382 -0.453454 0.357894 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3984(2) -0.3702(5) 0.28951(14) 0.0535(11) Uani 1 1 d . . . . .
H17A H 0.356326 -0.403165 0.274606 0.080 Uiso 1 1 calc R U . . .
H17B H 0.428110 -0.440744 0.299116 0.080 Uiso 1 1 calc R U . . .
H17C H 0.421879 -0.316274 0.271805 0.080 Uiso 1 1 calc R U . . .
C18 C 0.24358(16) 0.0650(3) 0.23871(9) 0.0277(6) Uani 1 1 d . . . . .
C19 C 0.21713(18) 0.1845(3) 0.22931(11) 0.0337(7) Uani 1 1 d . . . . .
C20 C 0.14833(19) 0.1941(4) 0.21357(11) 0.0384(8) Uani 1 1 d . . . . .
H20 H 0.129405 0.274778 0.206640 0.046 Uiso 1 1 calc R U . . .
C21 C 0.10771(18) 0.0884(4) 0.20798(11) 0.0380(8) Uani 1 1 d . . . . .
H21 H 0.061357 0.096560 0.196844 0.046 Uiso 1 1 calc R U . . .
C22 C 0.13400(18) -0.0294(3) 0.21847(10) 0.0340(7) Uani 1 1 d . . . . .
H22 H 0.105312 -0.101591 0.214924 0.041 Uiso 1 1 calc R U . . .
C23 C 0.20236(17) -0.0438(3) 0.23427(10) 0.0293(7) Uani 1 1 d . . . . .
C24 C 0.2593(2) 0.3036(3) 0.23615(14) 0.0451(9) Uani 1 1 d . . . . .
H24 H 0.307861 0.277966 0.243834 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2366(2) 0.3785(4) 0.27104(18) 0.0642(14) Uani 1 1 d . . . . .
H25A H 0.267896 0.449430 0.277565 0.096 Uiso 1 1 calc R U . . .
H25B H 0.237017 0.323377 0.294565 0.096 Uiso 1 1 calc R U . . .
H25C H 0.190370 0.410804 0.263425 0.096 Uiso 1 1 calc R U . . .
C26 C 0.2563(3) 0.3849(5) 0.19804(19) 0.0756(17) Uani 1 1 d . . . . .
H26A H 0.269179 0.333568 0.175827 0.113 Uiso 1 1 calc R U . . .
H26B H 0.287934 0.456135 0.202889 0.113 Uiso 1 1 calc R U . . .
H26C H 0.209823 0.417020 0.191063 0.113 Uiso 1 1 calc R U . . .
C27 C 0.23040(19) -0.1746(3) 0.24401(12) 0.0383(8) Uani 1 1 d . . . . .
H27 H 0.275064 -0.164541 0.261245 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2441(3) -0.2431(4) 0.20600(16) 0.0613(13) Uani 1 1 d . . . . .
H28A H 0.201400 -0.251567 0.187979 0.092 Uiso 1 1 calc R U . . .
H28B H 0.262683 -0.327156 0.212971 0.092 Uiso 1 1 calc R U . . .
H28C H 0.277015 -0.194737 0.192526 0.092 Uiso 1 1 calc R U . . .
C29 C 0.1839(2) -0.2529(4) 0.26773(12) 0.0465(10) Uani 1 1 d . . . . .
H29A H 0.140612 -0.269035 0.250947 0.070 Uiso 1 1 calc R U . . .
H29B H 0.175233 -0.206401 0.291878 0.070 Uiso 1 1 calc R U . . .
H29C H 0.206112 -0.333482 0.275565 0.070 Uiso 1 1 calc R U . . .
C30 C 0.05622(15) 0.2830(3) 0.48932(8) 0.0232(6) Uani 1 1 d . . . . .
C31 C -0.00010(15) 0.2926(3) 0.45972(9) 0.0234(6) Uani 1 1 d . . . . .
H31 H -0.043435 0.299003 0.469134 0.028 Uiso 1 1 calc R U . . .
C32 C -0.00018(15) 0.2938(3) 0.41814(9) 0.0219(6) Uani 1 1 d . . . . .
C33 C 0.04208(17) 0.3207(4) 0.53121(9) 0.0326(7) Uani 1 1 d . . . . .
H33A H 0.010360 0.392272 0.529368 0.049 Uiso 1 1 calc R U . . .
H33B H 0.084881 0.345138 0.547251 0.049 Uiso 1 1 calc R U . . .
H33C H 0.021858 0.249159 0.544052 0.049 Uiso 1 1 calc R U . . .
C34 C -0.06595(16) 0.3342(3) 0.39354(9) 0.0279(6) Uani 1 1 d . . . . .
H34A H -0.057160 0.406835 0.376799 0.042 Uiso 1 1 calc R U . . .
H34B H -0.099350 0.357676 0.411596 0.042 Uiso 1 1 calc R U . . .
H34C H -0.083919 0.264064 0.376302 0.042 Uiso 1 1 calc R U . . .
C35 C 0.17318(15) 0.2527(3) 0.51534(9) 0.0253(6) Uani 1 1 d . . . . .
C36 C 0.17890(16) 0.1599(3) 0.54535(9) 0.0291(7) Uani 1 1 d . . . . .
C37 C 0.23031(18) 0.1763(4) 0.57775(10) 0.0367(8) Uani 1 1 d . . . . .
H37 H 0.235409 0.115421 0.598724 0.044 Uiso 1 1 calc R U . . .
C38 C 0.27342(18) 0.2788(4) 0.57973(11) 0.0400(8) Uani 1 1 d . . . . .
H38 H 0.307471 0.288221 0.602105 0.048 Uiso 1 1 calc R U . . .
C39 C 0.26761(18) 0.3676(4) 0.54956(11) 0.0365(8) Uani 1 1 d . . . . .
H39 H 0.297869 0.437639 0.551344 0.044 Uiso 1 1 calc R U . . .
C40 C 0.21777(16) 0.3564(3) 0.51623(9) 0.0286(6) Uani 1 1 d . . . . .
C41 C 0.13316(18) 0.0441(3) 0.54449(10) 0.0339(7) Uani 1 1 d . . . . .
H41 H 0.096108 0.053687 0.521558 0.041 Uiso 1 1 calc R U . . .
C42 C 0.0997(2) 0.0309(5) 0.58336(12) 0.0482(10) Uani 1 1 d . . . . .
H42A H 0.078784 0.111482 0.589455 0.072 Uiso 1 1 calc R U . . .
H42B H 0.134436 0.007774 0.605570 0.072 Uiso 1 1 calc R U . . .
H42C H 0.064619 -0.034911 0.579842 0.072 Uiso 1 1 calc R U . . .
C43 C 0.1730(2) -0.0748(4) 0.53753(13) 0.0482(10) Uani 1 1 d . . . . .
H43A H 0.142108 -0.147593 0.535510 0.072 Uiso 1 1 calc R U . . .
H43B H 0.208863 -0.087223 0.560065 0.072 Uiso 1 1 calc R U . . .
H43C H 0.193657 -0.066296 0.512526 0.072 Uiso 1 1 calc R U . . .
C44 C 0.21126(17) 0.4578(3) 0.48382(10) 0.0304(7) Uani 1 1 d . . . . .
H44 H 0.187811 0.418182 0.458788 0.036 Uiso 1 1 calc R U . . .
C45 C 0.1655(2) 0.5655(4) 0.49510(13) 0.0461(9) Uani 1 1 d . . . . .
H45A H 0.161865 0.629900 0.473941 0.069 Uiso 1 1 calc R U . . .
H45B H 0.185380 0.603250 0.520571 0.069 Uiso 1 1 calc R U . . .
H45C H 0.120093 0.532323 0.498032 0.069 Uiso 1 1 calc R U . . .
C46 C 0.2800(2) 0.5054(4) 0.47403(13) 0.0461(9) Uani 1 1 d . . . . .
H46A H 0.308217 0.433422 0.467864 0.069 Uiso 1 1 calc R U . . .
H46B H 0.303013 0.551402 0.497202 0.069 Uiso 1 1 calc R U . . .
H46C H 0.273214 0.561922 0.450737 0.069 Uiso 1 1 calc R U . . .
C47 C 0.05308(15) 0.2973(3) 0.35819(8) 0.0229(6) Uani 1 1 d . . . . .
C48 C 0.03218(16) 0.2079(3) 0.32825(9) 0.0267(6) Uani 1 1 d . . . . .
C49 C 0.03055(19) 0.2450(3) 0.28827(9) 0.0335(7) Uani 1 1 d . . . . .
H49 H 0.016907 0.185938 0.267500 0.040 Uiso 1 1 calc R U . . .
C50 C 0.0483(2) 0.3655(3) 0.27827(10) 0.0366(8) Uani 1 1 d . . . . .
H50 H 0.045995 0.389042 0.250783 0.044 Uiso 1 1 calc R U . . .
C51 C 0.06937(18) 0.4525(3) 0.30785(10) 0.0324(7) Uani 1 1 d . . . . .
H51 H 0.081942 0.535107 0.300499 0.039 Uiso 1 1 calc R U . . .
C52 C 0.07245(16) 0.4206(3) 0.34840(9) 0.0263(6) Uani 1 1 d . . . . .
C53 C 0.01013(17) 0.0754(3) 0.33769(9) 0.0278(6) Uani 1 1 d . . . . .
H53 H 0.012379 0.067423 0.367559 0.033 Uiso 1 1 calc R U . . .
C54 C -0.06392(18) 0.0504(3) 0.31939(10) 0.0349(7) Uani 1 1 d . . . . .
H54A H -0.067693 0.060444 0.290135 0.052 Uiso 1 1 calc R U . . .
H54B H -0.094318 0.110689 0.330491 0.052 Uiso 1 1 calc R U . . .
H54C H -0.076893 -0.035861 0.325895 0.052 Uiso 1 1 calc R U . . .
C55 C 0.0578(2) -0.0233(3) 0.32309(11) 0.0375(8) Uani 1 1 d . . . . .
H55A H 0.057668 -0.015258 0.293947 0.056 Uiso 1 1 calc R U . . .
H55B H 0.042155 -0.107964 0.329454 0.056 Uiso 1 1 calc R U . . .
H55C H 0.104152 -0.009977 0.336488 0.056 Uiso 1 1 calc R U . . .
C56 C 0.09501(17) 0.5198(3) 0.38012(10) 0.0295(7) Uani 1 1 d . . . . .
H56 H 0.098023 0.478331 0.407088 0.035 Uiso 1 1 calc R U . . .
C57 C 0.04370(19) 0.6287(4) 0.37950(11) 0.0394(8) Uani 1 1 d . . . . .
H57A H 0.038512 0.668761 0.352936 0.059 Uiso 1 1 calc R U . . .
H57B H 0.060303 0.691195 0.399967 0.059 Uiso 1 1 calc R U . . .
H57C H -0.000491 0.595855 0.385209 0.059 Uiso 1 1 calc R U . . .
C58 C 0.16529(19) 0.5737(4) 0.37505(12) 0.0397(8) Uani 1 1 d . . . . .
H58A H 0.163345 0.616540 0.349016 0.060 Uiso 1 1 calc R U . . .
H58B H 0.198654 0.504856 0.376228 0.060 Uiso 1 1 calc R U . . .
H58C H 0.178911 0.634213 0.396674 0.060 Uiso 1 1 calc R U . . .
Si1 Si 0.34062(10) -0.01244(16) 0.45827(5) 0.0300(4) Uani 0.795(5) 1 d D . P A 1
C59 C 0.32148(19) 0.0815(4) 0.41152(11) 0.0247(8) Uani 0.795(5) 1 d . U P A 1
H59 H 0.365405 0.113330 0.403303 0.030 Uiso 0.795(5) 1 calc R U P A 1
C60 C 0.3380(4) 0.0874(6) 0.50373(16) 0.0447(15) Uani 0.795(5) 1 d D . P A 1
H60A H 0.375145 0.149283 0.505475 0.067 Uiso 0.795(5) 1 calc R U P A 1
H60B H 0.343277 0.033844 0.527761 0.067 Uiso 0.795(5) 1 calc R U P A 1
H60C H 0.294172 0.131748 0.501915 0.067 Uiso 0.795(5) 1 calc R U P A 1
C61 C 0.4285(2) -0.0776(6) 0.45866(16) 0.0522(15) Uani 0.795(5) 1 d D . P A 1
H61A H 0.431143 -0.126605 0.434074 0.078 Uiso 0.795(5) 1 calc R U P A 1
H61B H 0.439190 -0.132488 0.482135 0.078 Uiso 0.795(5) 1 calc R U P A 1
H61C H 0.461421 -0.007973 0.459962 0.078 Uiso 0.795(5) 1 calc R U P A 1
C62 C 0.2804(3) -0.1485(4) 0.45848(13) 0.0406(11) Uani 0.795(5) 1 d D . P A 1
H62A H 0.233405 -0.118013 0.452518 0.061 Uiso 0.795(5) 1 calc R U P A 1
H62B H 0.286269 -0.188786 0.485006 0.061 Uiso 0.795(5) 1 calc R U P A 1
H62C H 0.289899 -0.210024 0.438032 0.061 Uiso 0.795(5) 1 calc R U P A 1
C59' C 0.2851(8) 0.0165(14) 0.4215(4) 0.027(3) Uani 0.205(5) 1 d . U P A 2
H59' H 0.249485 -0.024987 0.435798 0.032 Uiso 0.205(5) 1 calc R U P A 2
C60' C 0.4340(11) 0.100(3) 0.4301(8) 0.108(13) Uani 0.205(5) 1 d D U P A 2
H60D H 0.477448 0.095406 0.447633 0.162 Uiso 0.205(5) 1 calc R U P A 2
H60E H 0.439572 0.062344 0.403932 0.162 Uiso 0.205(5) 1 calc R U P A 2
H60F H 0.420035 0.188194 0.426406 0.162 Uiso 0.205(5) 1 calc R U P A 2
C61' C 0.3946(16) -0.1562(15) 0.4612(10) 0.121(14) Uani 0.205(5) 1 d D U P A 2
H61D H 0.438658 -0.159733 0.478156 0.181 Uiso 0.205(5) 1 calc R U P A 2
H61E H 0.360297 -0.201524 0.474535 0.181 Uiso 0.205(5) 1 calc R U P A 2
H61F H 0.398790 -0.195761 0.435219 0.181 Uiso 0.205(5) 1 calc R U P A 2
C62' C 0.3593(19) 0.083(3) 0.5037(7) 0.111(17) Uani 0.205(5) 1 d D U P A 2
H62D H 0.329308 0.157470 0.500254 0.166 Uiso 0.205(5) 1 d R U P A 2
H62E H 0.404299 0.109214 0.516696 0.166 Uiso 0.205(5) 1 d R U P A 2
H62F H 0.339662 0.020931 0.520590 0.166 Uiso 0.205(5) 1 d R U P A 2
Si1' Si 0.3681(5) 0.0114(7) 0.4533(2) 0.0414(17) Uani 0.205(5) 1 d D U P A 2
C1_1 C 0.4376(9) 0.4042(15) 0.4351(4) 0.069(4) Uani 0.398(2) 1 d D U P A -1
H1A_1 H 0.396048 0.357981 0.424961 0.104 Uiso 0.398(2) 1 calc R U P A -1
H1B_1 H 0.426915 0.494179 0.437360 0.104 Uiso 0.398(2) 1 calc R U P A -1
H1C_1 H 0.471787 0.393372 0.416540 0.104 Uiso 0.398(2) 1 calc R U P A -1
C2_1 C 0.4644(8) 0.3550(15) 0.4748(5) 0.086(4) Uani 0.398(2) 1 d D U P A -1
H2A_1 H 0.475370 0.264073 0.472984 0.103 Uiso 0.398(2) 1 calc R U P A -1
H2B_1 H 0.430298 0.365330 0.493897 0.103 Uiso 0.398(2) 1 calc R U P A -1
C3_1 C 0.5287(10) 0.430(3) 0.4890(8) 0.146(10) Uani 0.398(2) 1 d D U P A -1
H3A_1 H 0.553257 0.391471 0.513473 0.175 Uiso 0.398(2) 1 calc R U P A -1
H3B_1 H 0.559534 0.431990 0.467831 0.175 Uiso 0.398(2) 1 calc R U P A -1
C4_1 C 0.506(2) 0.562(2) 0.4979(9) 0.165(12) Uani 0.398(2) 1 d D U P A -1
H4A_1 H 0.458717 0.576500 0.485462 0.198 Uiso 0.398(2) 1 calc R U P A -1
H4B_1 H 0.536198 0.625098 0.487243 0.198 Uiso 0.398(2) 1 calc R U P A -1
C5_1 C 0.511(3) 0.571(4) 0.5436(9) 0.201(16) Uani 0.398(2) 1 d D U P A -1
H5A_1 H 0.496639 0.655605 0.551148 0.302 Uiso 0.398(2) 1 calc R U P A -1
H5B_1 H 0.480970 0.507654 0.553616 0.302 Uiso 0.398(2) 1 calc R U P A -1
H5C_1 H 0.558036 0.555991 0.555387 0.302 Uiso 0.398(2) 1 calc R U P A -1
C1_2 C 0.442(4) 0.372(6) 0.446(2) 0.069(4) Uani 0.102(2) 1 d D U P A -2
H1A_2 H 0.444033 0.299433 0.428187 0.104 Uiso 0.102(2) 1 calc R U P A -2
H1B_2 H 0.416084 0.349000 0.468235 0.104 Uiso 0.102(2) 1 calc R U P A -2
H1C_2 H 0.420235 0.443263 0.431273 0.104 Uiso 0.102(2) 1 calc R U P A -2
C2_2 C 0.515(3) 0.409(7) 0.4637(19) 0.095(14) Uani 0.102(2) 1 d D U P A -2
H2A_2 H 0.542545 0.433956 0.442097 0.114 Uiso 0.102(2) 1 calc R U P A -2
H2B_2 H 0.538362 0.338949 0.479351 0.114 Uiso 0.102(2) 1 calc R U P A -2
C3_2 C 0.504(4) 0.523(6) 0.4910(15) 0.094(14) Uani 0.102(2) 1 d D U P A -2
H3A_2 H 0.547406 0.556652 0.504040 0.112 Uiso 0.102(2) 1 calc R U P A -2
H3B_2 H 0.478140 0.590929 0.475546 0.112 Uiso 0.102(2) 1 calc R U P A -2
C4_2 C 0.461(3) 0.467(6) 0.5223(17) 0.097(16) Uani 0.102(2) 1 d D U P A -2
H4A_2 H 0.482170 0.387440 0.533837 0.116 Uiso 0.102(2) 1 calc R U P A -2
H4B_2 H 0.414019 0.448909 0.510325 0.116 Uiso 0.102(2) 1 calc R U P A -2
C5_2 C 0.463(4) 0.571(8) 0.555(2) 0.103(18) Uani 0.102(2) 1 d D U P A -2
H5A_2 H 0.437105 0.543069 0.576150 0.154 Uiso 0.102(2) 1 calc R U P A -2
H5B_2 H 0.510437 0.587267 0.565761 0.154 Uiso 0.102(2) 1 calc R U P A -2
H5C_2 H 0.442787 0.648285 0.542422 0.154 Uiso 0.102(2) 1 calc R U P A -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
C59' Sb1 Ga1 120.7(4) . . ?
C59 Sb1 Ga1 93.10(10) . . ?
C59' Sb1 Sb2 57.8(4) . . ?
C59 Sb1 Sb2 49.42(10) . . ?
Ga1 Sb1 Sb2 98.484(12) . . ?
C59 Sb2 Ga2 111.29(11) . . ?
C59' Sb2 Ga2 86.4(4) . . ?
C59 Sb2 Sb1 51.33(10) . . ?
C59' Sb2 Sb1 46.8(3) . . ?
Ga2 Sb2 Sb1 101.324(11) . . ?
N2 Ga1 N1 95.38(11) . . ?
N2 Ga1 Cl1 106.44(8) . . ?
N1 Ga1 Cl1 103.30(8) . . ?
N2 Ga1 Sb1 115.78(8) . . ?
N1 Ga1 Sb1 118.94(8) . . ?
Cl1 Ga1 Sb1 114.56(3) . . ?
N4 Ga2 N3 94.30(10) . . ?
N4 Ga2 Cl2 105.40(7) . . ?
N3 Ga2 Cl2 101.96(8) . . ?
N4 Ga2 Sb2 109.18(7) . . ?
N3 Ga2 Sb2 122.70(7) . . ?
Cl2 Ga2 Sb2 119.46(3) . . ?
C1 N1 C6 116.9(3) . . ?
C1 N1 Ga1 120.8(2) . . ?
C6 N1 Ga1 122.3(2) . . ?
C3 N2 C18 118.3(3) . . ?
C3 N2 Ga1 120.4(2) . . ?
C18 N2 Ga1 121.3(2) . . ?
C30 N3 C35 118.5(2) . . ?
C30 N3 Ga2 119.85(19) . . ?
C35 N3 Ga2 121.56(18) . . ?
C32 N4 C47 117.8(2) . . ?
C32 N4 Ga2 120.89(19) . . ?
C47 N4 Ga2 121.25(19) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 C4 120.3(3) . . ?
C2 C1 C4 116.6(3) . . ?
C3 C2 C1 128.5(3) . . ?
N2 C3 C2 123.9(3) . . ?
N2 C3 C5 119.8(3) . . ?
C2 C3 C5 116.3(3) . . ?
C11 C6 C7 121.9(3) . . ?
C11 C6 N1 118.3(3) . . ?
C7 C6 N1 119.8(3) . . ?
C8 C7 C6 117.2(4) . . ?
C8 C7 C12' 114(2) . . ?
C6 C7 C12' 129(2) . . ?
C8 C7 C12 120.9(7) . . ?
C6 C7 C12 121.8(6) . . ?
C9 C8 C7 121.7(4) . . ?
C8 C9 C10 120.3(4) . . ?
C9 C10 C11 120.8(4) . . ?
C10 C11 C6 118.1(4) . . ?
C10 C11 C15 119.8(4) . . ?
C6 C11 C15 122.0(3) . . ?
C7 C12 C13 110.2(9) . . ?
C7 C12 C14 111.5(13) . . ?
C13 C12 C14 107.9(6) . . ?
C7 C12' C14' 116(4) . . ?
C7 C12' C13' 117(5) . . ?
C14' C12' C13' 107.9(18) . . ?
C11 C15 C17 111.8(3) . . ?
C11 C15 C16 113.5(3) . . ?
C17 C15 C16 109.9(3) . . ?
C19 C18 C23 121.6(3) . . ?
C19 C18 N2 120.4(3) . . ?
C23 C18 N2 118.0(3) . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 C24 122.6(3) . . ?
C20 C19 C24 119.2(3) . . ?
C21 C20 C19 121.0(3) . . ?
C20 C21 C22 120.3(3) . . ?
C21 C22 C23 120.7(3) . . ?
C22 C23 C18 118.1(3) . . ?
C22 C23 C27 119.5(3) . . ?
C18 C23 C27 122.3(3) . . ?
C19 C24 C25 110.0(3) . . ?
C19 C24 C26 112.1(4) . . ?
C25 C24 C26 111.2(4) . . ?
C23 C27 C28 110.7(3) . . ?
C23 C27 C29 112.4(3) . . ?
C28 C27 C29 110.9(3) . . ?
N3 C30 C31 124.5(3) . . ?
N3 C30 C33 120.9(3) . . ?
C31 C30 C33 114.6(3) . . ?
C32 C31 C30 127.8(3) . . ?
N4 C32 C31 123.3(3) . . ?
N4 C32 C34 120.4(3) . . ?
C31 C32 C34 116.4(3) . . ?
C36 C35 C40 122.5(3) . . ?
C36 C35 N3 119.9(3) . . ?
C40 C35 N3 117.5(3) . . ?
C35 C36 C37 117.1(3) . . ?
C35 C36 C41 123.8(3) . . ?
C37 C36 C41 119.1(3) . . ?
C38 C37 C36 121.4(3) . . ?
C39 C38 C37 120.5(3) . . ?
C38 C39 C40 121.1(3) . . ?
C39 C40 C35 117.4(3) . . ?
C39 C40 C44 120.0(3) . . ?
C35 C40 C44 122.5(3) . . ?
C43 C41 C36 110.7(3) . . ?
C43 C41 C42 109.8(3) . . ?
C36 C41 C42 111.9(3) . . ?
C46 C44 C40 112.8(3) . . ?
C46 C44 C45 112.1(3) . . ?
C40 C44 C45 110.5(3) . . ?
C48 C47 C52 121.5(3) . . ?
C48 C47 N4 119.9(3) . . ?
C52 C47 N4 118.6(3) . . ?
C49 C48 C47 117.9(3) . . ?
C49 C48 C53 119.3(3) . . ?
C47 C48 C53 122.8(3) . . ?
C50 C49 C48 121.3(3) . . ?
C49 C50 C51 120.5(3) . . ?
C50 C51 C52 120.8(3) . . ?
C51 C52 C47 118.0(3) . . ?
C51 C52 C56 119.2(3) . . ?
C47 C52 C56 122.8(3) . . ?
C48 C53 C55 111.3(3) . . ?
C48 C53 C54 111.1(3) . . ?
C55 C53 C54 110.4(3) . . ?
C52 C56 C58 111.9(3) . . ?
C52 C56 C57 111.9(3) . . ?
C58 C56 C57 109.0(3) . . ?
C59 Si1 C60 111.3(3) . . ?
C59 Si1 C61 107.3(2) . . ?
C60 Si1 C61 108.8(3) . . ?
C59 Si1 C62 110.6(2) . . ?
C60 Si1 C62 110.7(3) . . ?
C61 Si1 C62 107.9(3) . . ?
Si1 C59 Sb2 131.0(2) . . ?
Si1 C59 Sb1 116.9(2) . . ?
Sb2 C59 Sb1 79.24(12) . . ?
Si1' C59' Sb1 128.9(9) . . ?
Si1' C59' Sb2 118.8(8) . . ?
Sb1 C59' Sb2 75.5(4) . . ?
C59' Si1' C60' 111.3(10) . . ?
C59' Si1' C61' 109.0(11) . . ?
C60' Si1' C61' 110.0(9) . . ?
C59' Si1' C62' 109.6(13) . . ?
C60' Si1' C62' 108.7(9) . . ?
C61' Si1' C62' 108.3(9) . . ?
C1_1 C2_1 C3_1 107.0(14) . . ?
C4_1 C3_1 C2_1 106.9(16) . . ?
C3_1 C4_1 C5_1 106.0(17) . . ?
C1_2 C2_2 C3_2 103.0(18) . . ?
C4_2 C3_2 C2_2 103.7(18) . . ?
C3_2 C4_2 C5_2 103.6(19) . . ?
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 C59' 2.107(14) . ?
Sb1 C59 2.225(4) . ?
Sb1 Ga1 2.6213(4) . ?
Sb1 Sb2 2.7991(3) . ?
Sb2 C59 2.164(4) . ?
Sb2 C59' 2.446(15) . ?
Sb2 Ga2 2.6521(4) . ?
Ga1 N2 1.949(3) . ?
Ga1 N1 1.971(3) . ?
Ga1 Cl1 2.2280(9) . ?
Ga2 N4 1.966(2) . ?
Ga2 N3 1.987(2) . ?
Ga2 Cl2 2.2264(8) . ?
N1 C1 1.340(4) . ?
N1 C6 1.452(4) . ?
N2 C3 1.336(4) . ?
N2 C18 1.452(4) . ?
N3 C30 1.326(4) . ?
N3 C35 1.454(4) . ?
N4 C32 1.330(4) . ?
N4 C47 1.447(3) . ?
C1 C2 1.400(5) . ?
C1 C4 1.506(5) . ?
C2 C3 1.389(5) . ?
C3 C5 1.518(5) . ?
C6 C11 1.394(5) . ?
C6 C7 1.410(5) . ?
C7 C8 1.393(6) . ?
C7 C12' 1.49(7) . ?
C7 C12 1.53(2) . ?
C8 C9 1.364(8) . ?
C9 C10 1.384(6) . ?
C10 C11 1.391(5) . ?
C11 C15 1.520(5) . ?
C12 C13 1.537(10) . ?
C12 C14 1.548(9) . ?
C12' C14' 1.540(17) . ?
C12' C13' 1.543(16) . ?
C15 C17 1.524(5) . ?
C15 C16 1.526(5) . ?
C18 C19 1.390(5) . ?
C18 C23 1.407(5) . ?
C19 C20 1.401(5) . ?
C19 C24 1.514(5) . ?
C20 C21 1.376(5) . ?
C21 C22 1.380(5) . ?
C22 C23 1.398(5) . ?
C23 C27 1.513(5) . ?
C24 C25 1.524(6) . ?
C24 C26 1.535(6) . ?
C27 C28 1.518(6) . ?
C27 C29 1.529(6) . ?
C30 C31 1.402(4) . ?
C30 C33 1.518(4) . ?
C31 C32 1.393(4) . ?
C32 C34 1.513(4) . ?
C35 C36 1.401(4) . ?
C35 C40 1.405(5) . ?
C36 C37 1.405(4) . ?
C36 C41 1.520(5) . ?
C37 C38 1.375(5) . ?
C38 C39 1.375(5) . ?
C39 C40 1.402(4) . ?
C40 C44 1.522(5) . ?
C41 C43 1.517(6) . ?
C41 C42 1.537(5) . ?
C44 C46 1.522(5) . ?
C44 C45 1.530(5) . ?
C47 C48 1.404(4) . ?
C47 C52 1.410(4) . ?
C48 C49 1.393(4) . ?
C48 C53 1.513(4) . ?
C49 C50 1.374(5) . ?
C50 C51 1.380(5) . ?
C51 C52 1.394(4) . ?
C52 C56 1.522(4) . ?
C53 C55 1.526(5) . ?
C53 C54 1.539(5) . ?
C56 C58 1.529(5) . ?
C56 C57 1.534(5) . ?
Si1 C59 1.856(4) . ?
Si1 C60 1.860(5) . ?
Si1 C61 1.867(5) . ?
Si1 C62 1.868(5) . ?
C59' Si1' 1.846(18) . ?
C60' Si1' 1.850(13) . ?
C61' Si1' 1.860(13) . ?
C62' Si1' 1.880(13) . ?
C1_1 C2_1 1.466(15) . ?
C2_1 C3_1 1.525(17) . ?
C3_1 C4_1 1.502(18) . ?
C4_1 C5_1 1.527(19) . ?
C1_2 C2_2 1.54(2) . ?
C2_2 C3_2 1.55(2) . ?
C3_2 C4_2 1.54(2) . ?
C4_2 C5_2 1.54(2) . ?
