#------------------------------------------------------------------------------
#$Date: 2022-03-04 01:12:45 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566531.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_1566531
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            'C72.5 H102 F3 Ga2 N7 Sb2'
_chemical_formula_weight         1511.54
_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                102.129(2)
_cell_angle_beta                 92.993(2)
_cell_angle_gamma                98.869(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6581(5)
_cell_length_b                   12.7136(6)
_cell_length_c                   27.5744(13)
_cell_measurement_reflns_used    9083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.43
_cell_measurement_theta_min      2.49
_cell_volume                     3595.5(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.985
_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  0.0415
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            190515
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.683
_diffrn_reflns_theta_min         0.758
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.55
_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    1.396
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.126
_refine_diff_density_max         2.725
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         28194
_refine_ls_number_restraints     2926
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0457
_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)+(0.0400P)²+11.3395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21619
_reflns_number_total             28194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00314g2.cif
_cod_data_source_block           mw_125_5m
_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        3595.4(3)
_cod_original_formula_sum        'C72.50 H102 F3 Ga2 N7 Sb2'
_cod_database_code               1566531
_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   0.584
_shelx_estimated_absorpt_t_max   0.830
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 0.36312(2) 0.29293(2) 0.71634(2) 0.01547(4) Uani 1 1 d . . . . .
Ga1 Ga 0.24286(3) 0.21307(2) 0.62677(2) 0.01161(5) Uani 1 1 d . . . . .
N5 N 0.0656(2) 0.1834(2) 0.61712(9) 0.0173(4) Uani 1 1 d . . . . .
N7 N 0.3312(3) 0.4557(2) 0.72595(10) 0.0233(5) Uani 1 1 d . . . . .
N1_1 N 0.3171(2) 0.28506(18) 0.57506(8) 0.0140(4) Uani 1 1 d . . . . .
N2_1 N 0.2923(2) 0.06949(18) 0.59677(8) 0.0135(4) Uani 1 1 d . . . . .
C1_1 C 0.3168(2) 0.2263(2) 0.52849(9) 0.0163(4) Uani 1 1 d . . . . .
C2_1 C 0.2989(3) 0.1125(2) 0.51596(9) 0.0171(5) Uani 1 1 d . . . . .
H2_1 H 0.284679 0.079876 0.481400 0.020 Uiso 1 1 calc R U . . .
C3_1 C 0.2994(3) 0.0397(2) 0.54822(9) 0.0163(4) Uani 1 1 d . . . . .
C4_1 C 0.3399(3) 0.2841(2) 0.48639(10) 0.0214(5) Uani 1 1 d . . . . .
H4A_1 H 0.301909 0.235575 0.454892 0.032 Uiso 1 1 calc R U . . .
H4B_1 H 0.431870 0.304199 0.484656 0.032 Uiso 1 1 calc R U . . .
H4C_1 H 0.301037 0.350188 0.492305 0.032 Uiso 1 1 calc R U . . .
C5_1 C 0.3090(3) -0.0764(2) 0.52369(11) 0.0224(5) Uani 1 1 d . . . . .
H5A_1 H 0.227730 -0.112269 0.504802 0.034 Uiso 1 1 calc R U . . .
H5B_1 H 0.328453 -0.116022 0.549269 0.034 Uiso 1 1 calc R U . . .
H5C_1 H 0.376931 -0.076254 0.501089 0.034 Uiso 1 1 calc R U . . .
C6_1 C 0.3708(2) 0.3998(2) 0.58600(9) 0.0156(4) Uani 1 1 d D . . . .
C7_1 C 0.2925(3) 0.4787(2) 0.59848(10) 0.0186(5) Uani 1 1 d D . . . .
C8_1 C 0.3481(3) 0.5887(2) 0.60979(12) 0.0237(5) Uani 1 1 d D . . . .
H8_1 H 0.295675 0.642738 0.618145 0.028 Uiso 1 1 calc R U . . .
C9_1 C 0.4779(3) 0.6206(2) 0.60909(12) 0.0243(6) Uani 1 1 d D . . . .
H9_1 H 0.514202 0.695902 0.617052 0.029 Uiso 1 1 calc R U . . .
C10_1 C 0.5546(3) 0.5423(2) 0.59673(11) 0.0219(5) Uani 1 1 d D . . . .
H10_1 H 0.643662 0.564592 0.596090 0.026 Uiso 1 1 calc R U . . .
C11_1 C 0.5038(3) 0.4312(2) 0.58519(10) 0.0176(5) Uani 1 1 d D . . . .
C12_1 C 0.1481(3) 0.4489(2) 0.59708(12) 0.0228(5) Uani 1 1 d D . . . .
H12_1 H 0.127434 0.370413 0.598828 0.027 Uiso 1 1 calc R U . . .
C13_1 C 0.0849(3) 0.4607(3) 0.54785(13) 0.0340(7) Uani 1 1 d D . . . .
H13A_1 H 0.112693 0.410027 0.520197 0.051 Uiso 1 1 calc R U . . .
H13B_1 H 0.109466 0.535707 0.543851 0.051 Uiso 1 1 calc R U . . .
H13C_1 H -0.007957 0.443928 0.547976 0.051 Uiso 1 1 calc R U . . .
C14_1 C 0.0930(3) 0.5161(3) 0.64099(13) 0.0323(7) Uani 1 1 d D . . . .
H14A_1 H 0.101678 0.592088 0.637737 0.048 Uiso 1 1 calc R U . . .
H14B_1 H 0.139287 0.512915 0.672161 0.048 Uiso 1 1 calc R U . . .
H14C_1 H 0.002601 0.486278 0.641232 0.048 Uiso 1 1 calc R U . . .
C15_1 C 0.5953(3) 0.3502(2) 0.57340(11) 0.0226(5) Uani 1 1 d D . . . .
H15_1 H 0.543386 0.276274 0.559793 0.027 Uiso 1 1 calc R U . . .
C16_1 C 0.6847(3) 0.3769(3) 0.53406(14) 0.0325(7) Uani 1 1 d D . . . .
H16A_1 H 0.633960 0.380445 0.503951 0.049 Uiso 1 1 calc R U . . .
H16B_1 H 0.737271 0.319841 0.525919 0.049 Uiso 1 1 calc R U . . .
H16C_1 H 0.739924 0.447430 0.547241 0.049 Uiso 1 1 calc R U . . .
C17_1 C 0.6741(3) 0.3451(3) 0.62060(14) 0.0335(7) Uani 1 1 d D . . . .
H17A_1 H 0.731246 0.291758 0.612226 0.050 Uiso 1 1 calc R U . . .
H17B_1 H 0.616962 0.323198 0.644745 0.050 Uiso 1 1 calc R U . . .
H17C_1 H 0.724702 0.417187 0.635053 0.050 Uiso 1 1 calc R U . . .
C18_1 C 0.3002(2) -0.0066(2) 0.62836(9) 0.0157(4) Uani 1 1 d D . . . .
C19_1 C 0.1927(3) -0.0822(2) 0.63273(10) 0.0186(5) Uani 1 1 d D . . . .
C20_1 C 0.2044(3) -0.1514(2) 0.66512(11) 0.0249(6) Uani 1 1 d D . . . .
H20_1 H 0.132288 -0.202451 0.668694 0.030 Uiso 1 1 calc R U . . .
C21_1 C 0.3196(3) -0.1474(3) 0.69242(12) 0.0271(6) Uani 1 1 d D . . . .
H21_1 H 0.325913 -0.195437 0.714222 0.033 Uiso 1 1 calc R U . . .
C22_1 C 0.4248(3) -0.0727(2) 0.68750(10) 0.0219(5) Uani 1 1 d D . . . .
H22_1 H 0.503317 -0.070099 0.706063 0.026 Uiso 1 1 calc R U . . .
C23_1 C 0.4175(2) -0.0013(2) 0.65571(9) 0.0168(4) Uani 1 1 d D . . . .
C24_1 C 0.0649(3) -0.0941(2) 0.60270(11) 0.0216(5) Uani 1 1 d D . . . .
H24_1 H 0.073358 -0.039849 0.581043 0.026 Uiso 1 1 calc R U . . .
C25_1 C 0.0281(4) -0.2092(3) 0.56886(13) 0.0322(7) Uani 1 1 d D . . . .
H25A_1 H -0.047234 -0.211464 0.546456 0.048 Uiso 1 1 calc R U . . .
H25B_1 H 0.008889 -0.262833 0.589442 0.048 Uiso 1 1 calc R U . . .
H25C_1 H 0.099122 -0.226491 0.549179 0.048 Uiso 1 1 calc R U . . .
C26_1 C -0.0407(3) -0.0705(3) 0.63678(13) 0.0308(7) Uani 1 1 d D . . . .
H26A_1 H -0.119916 -0.073152 0.616516 0.046 Uiso 1 1 calc R U . . .
H26B_1 H -0.016134 0.002138 0.658641 0.046 Uiso 1 1 calc R U . . .
H26C_1 H -0.053744 -0.125453 0.657016 0.046 Uiso 1 1 calc R U . . .
C27_1 C 0.5365(2) 0.0750(2) 0.64838(10) 0.0189(5) Uani 1 1 d D . . . .
H27_1 H 0.508418 0.140821 0.639718 0.023 Uiso 1 1 calc R U . . .
C28_1 C 0.6025(3) 0.0202(3) 0.60439(12) 0.0336(8) Uani 1 1 d D . . . .
H28A_1 H 0.543223 0.000690 0.574295 0.050 Uiso 1 1 calc R U . . .
H28B_1 H 0.629286 -0.045869 0.611376 0.050 Uiso 1 1 calc R U . . .
H28C_1 H 0.677454 0.070701 0.599311 0.050 Uiso 1 1 calc R U . . .
C29_1 C 0.6324(3) 0.1147(3) 0.69420(11) 0.0240(6) Uani 1 1 d D . . . .
H29A_1 H 0.667659 0.052679 0.701851 0.036 Uiso 1 1 calc R U . . .
H29B_1 H 0.589532 0.148052 0.722627 0.036 Uiso 1 1 calc R U . . .
H29C_1 H 0.701482 0.168789 0.687523 0.036 Uiso 1 1 calc R U . . .
Sb2 Sb 0.1924(2) 0.41169(18) 0.76517(8) 0.0161(2) Uani 0.512(2) 1 d . . P A 2
Ga2 Ga 0.30051(12) 0.44626(11) 0.85742(5) 0.01278(19) Uani 0.512(2) 1 d D . P A
2
N6 N 0.4745(9) 0.4684(10) 0.8744(6) 0.0175(16) Uani 0.512(2) 1 d D . P A 2
C61 C 0.566(5) 0.460(4) 0.8396(19) 0.019(3) Uani 0.512(2) 1 d . . P A 2
H61A H 0.610747 0.399443 0.842548 0.023 Uiso 0.512(2) 1 calc R U P A 2
H61B H 0.627584 0.528175 0.846072 0.023 Uiso 0.512(2) 1 calc R U P A 2
H61C H 0.523977 0.446461 0.805890 0.023 Uiso 0.512(2) 1 calc R U P A 2
C62 C 0.5256(9) 0.4731(7) 0.9251(3) 0.0229(15) Uani 0.512(2) 1 d . . P A 2
H62A H 0.559172 0.405956 0.926227 0.034 Uiso 0.512(2) 1 calc R U P A 2
H62B H 0.457685 0.480386 0.947620 0.034 Uiso 0.512(2) 1 calc R U P A 2
H62C H 0.594327 0.536035 0.935650 0.034 Uiso 0.512(2) 1 calc R U P A 2
N1_2 N 0.2336(4) 0.5615(4) 0.90421(16) 0.0127(8) Uani 0.512(2) 1 d . . P A 2
C1_2 C 0.2099(5) 0.5510(5) 0.94989(19) 0.0171(9) Uani 0.512(2) 1 d . . P A 2
N2_2 N 0.2106(6) 0.3271(5) 0.8862(2) 0.0143(10) Uani 0.512(2) 1 d . . P A 2
C2_2 C 0.1973(5) 0.4512(6) 0.96409(19) 0.0155(9) Uani 0.512(2) 1 d . . P A 2
H2_2 H 0.196119 0.454772 0.998817 0.019 Uiso 0.512(2) 1 calc R U P A 2
C6_2 C 0.2301(5) 0.6615(4) 0.8878(2) 0.0167(9) Uani 0.512(2) 1 d D . P A 2
C5_2 C 0.1423(6) 0.2514(5) 0.9580(2) 0.0232(11) Uani 0.512(2) 1 d . . P A 2
H5A_2 H 0.131183 0.182650 0.932956 0.035 Uiso 0.512(2) 1 calc R U P A 2
H5B_2 H 0.061002 0.260386 0.972016 0.035 Uiso 0.512(2) 1 calc R U P A 2
H5C_2 H 0.206331 0.250179 0.984592 0.035 Uiso 0.512(2) 1 calc R U P A 2
C4_2 C 0.1945(6) 0.6491(5) 0.9895(2) 0.0227(11) Uani 0.512(2) 1 d . . P A 2
H4A_2 H 0.173270 0.706928 0.973567 0.034 Uiso 0.512(2) 1 calc R U P A 2
H4B_2 H 0.274369 0.675650 1.010794 0.034 Uiso 0.512(2) 1 calc R U P A 2
H4C_2 H 0.125887 0.628309 1.009683 0.034 Uiso 0.512(2) 1 calc R U P A 2
C3_2 C 0.1863(5) 0.3461(6) 0.9337(2) 0.0165(9) Uani 0.512(2) 1 d . . P A 2
C29_2 C -0.1395(7) 0.2900(7) 0.8113(3) 0.0305(15) Uani 0.512(2) 1 d D . P A 2
H29A_2 H -0.080639 0.324844 0.790949 0.046 Uiso 0.512(2) 1 calc R U P A 2
H29B_2 H -0.195980 0.340373 0.825221 0.046 Uiso 0.512(2) 1 calc R U P A 2
H29C_2 H -0.190531 0.223457 0.790578 0.046 Uiso 0.512(2) 1 calc R U P A 2
C28_2 C -0.1542(15) 0.1981(15) 0.8835(6) 0.034(3) Uani 0.512(2) 1 d D . P A 2
H28A_2 H -0.221529 0.240228 0.894000 0.051 Uiso 0.512(2) 1 calc R U P A 2
H28B_2 H -0.106672 0.187193 0.912921 0.051 Uiso 0.512(2) 1 calc R U P A 2
H28C_2 H -0.192534 0.127046 0.862480 0.051 Uiso 0.512(2) 1 calc R U P A 2
C27_2 C -0.0631(7) 0.2606(6) 0.8539(3) 0.0249(14) Uani 0.512(2) 1 d D . P A 2
H27_2 H -0.019567 0.329945 0.876709 0.030 Uiso 0.512(2) 1 calc R U P A 2
C26_2 C 0.4977(12) 0.1602(8) 0.8199(4) 0.0272(19) Uani 0.512(2) 1 d D . P A 2
H26A_2 H 0.487265 0.092187 0.794369 0.041 Uiso 0.512(2) 1 calc R U P A 2
H26B_2 H 0.583887 0.175369 0.836696 0.041 Uiso 0.512(2) 1 calc R U P A 2
H26C_2 H 0.484487 0.220381 0.804106 0.041 Uiso 0.512(2) 1 calc R U P A 2
C25_2 C 0.4313(6) 0.0613(5) 0.8860(2) 0.0235(11) Uani 0.512(2) 1 d D . P A 2
H25A_2 H 0.423777 -0.009074 0.862310 0.035 Uiso 0.512(2) 1 calc R U P A 2
H25B_2 H 0.371944 0.054561 0.911599 0.035 Uiso 0.512(2) 1 calc R U P A 2
H25C_2 H 0.518696 0.082919 0.901779 0.035 Uiso 0.512(2) 1 calc R U P A 2
C24_2 C 0.3991(6) 0.1486(5) 0.8583(2) 0.0186(11) Uani 0.512(2) 1 d D . P A 2
H24_2 H 0.422789 0.218181 0.884009 0.022 Uiso 0.512(2) 1 calc R U P A 2
C23_2 C 0.0384(6) 0.1944(5) 0.8343(3) 0.0191(12) Uani 0.512(2) 1 d D . P A 2
C22_2 C -0.0002(6) 0.1020(5) 0.7962(3) 0.0257(14) Uani 0.512(2) 1 d D . P A 2
H22_2 H -0.087491 0.081543 0.784001 0.031 Uiso 0.512(2) 1 calc R U P A 2
C21_2 C 0.0875(7) 0.0400(6) 0.7760(2) 0.0264(13) Uani 0.512(2) 1 d D . P A 2
H21_2 H 0.059871 -0.023672 0.750519 0.032 Uiso 0.512(2) 1 calc R U P A 2
C20_2 C 0.2160(6) 0.0700(5) 0.7926(2) 0.0230(11) Uani 0.512(2) 1 d D . P A 2
H20_2 H 0.275828 0.028933 0.777024 0.028 Uiso 0.512(2) 1 calc R U P A 2
C19_2 C 0.2587(5) 0.1602(5) 0.8322(2) 0.0175(11) Uani 0.512(2) 1 d D . P A 2
C18_2 C 0.1685(6) 0.2241(5) 0.8519(2) 0.0152(11) Uani 0.512(2) 1 d D . P A 2
C17_2 C -0.0915(9) 0.5771(7) 0.8103(3) 0.0322(8) Uani 0.512(2) 1 d D . P A 2
H17A_2 H -0.044093 0.573268 0.780630 0.048 Uiso 0.512(2) 1 calc R U P A 2
H17B_2 H -0.129491 0.643618 0.816093 0.048 Uiso 0.512(2) 1 calc R U P A 2
H17C_2 H -0.159099 0.513134 0.805193 0.048 Uiso 0.512(2) 1 calc R U P A 2
C16_2 C -0.0915(6) 0.5443(6) 0.8989(2) 0.0322(8) Uani 0.512(2) 1 d D . P A 2
H16A_2 H -0.152659 0.477758 0.884445 0.048 Uiso 0.512(2) 1 calc R U P A 2
H16B_2 H -0.137661 0.603615 0.912015 0.048 Uiso 0.512(2) 1 calc R U P A 2
H16C_2 H -0.036830 0.531166 0.925926 0.048 Uiso 0.512(2) 1 calc R U P A 2
C15_2 C -0.0017(7) 0.5790(6) 0.8550(3) 0.0322(8) Uani 0.512(2) 1 d D . P A 2
H15_2 H 0.034360 0.510827 0.843347 0.039 Uiso 0.512(2) 1 calc R U P A 2
C14_2 C 0.5750(6) 0.7444(6) 0.9003(3) 0.0288(13) Uani 0.512(2) 1 d D . P A 2
H14A_2 H 0.558795 0.683548 0.871118 0.043 Uiso 0.512(2) 1 calc R U P A 2
H14B_2 H 0.647239 0.735760 0.921787 0.043 Uiso 0.512(2) 1 calc R U P A 2
H14C_2 H 0.594832 0.813353 0.889563 0.043 Uiso 0.512(2) 1 calc R U P A 2
C13_2 C 0.4773(8) 0.8461(6) 0.9730(2) 0.0354(15) Uani 0.512(2) 1 d D . P A 2
H13A_2 H 0.484442 0.912534 0.959962 0.053 Uiso 0.512(2) 1 calc R U P A 2
H13B_2 H 0.555870 0.847361 0.993444 0.053 Uiso 0.512(2) 1 calc R U P A 2
H13C_2 H 0.404936 0.842474 0.993486 0.053 Uiso 0.512(2) 1 calc R U P A 2
C12_2 C 0.4564(6) 0.7453(5) 0.9294(2) 0.0250(11) Uani 0.512(2) 1 d D . P A 2
H12_2 H 0.443174 0.678257 0.943299 0.030 Uiso 0.512(2) 1 calc R U P A 2
C11_2 C 0.1194(5) 0.6687(5) 0.8588(2) 0.0195(10) Uani 0.512(2) 1 d D . P A 2
C10_2 C 0.1203(6) 0.7600(5) 0.8383(3) 0.0294(13) Uani 0.512(2) 1 d D . P A 2
H10_2 H 0.046342 0.766720 0.819202 0.035 Uiso 0.512(2) 1 calc R U P A 2
C9_2 C 0.2267(6) 0.8412(5) 0.8452(3) 0.0303(13) Uani 0.512(2) 1 d D . P A 2
H9_2 H 0.226464 0.901338 0.829776 0.036 Uiso 0.512(2) 1 calc R U P A 2
C8_2 C 0.3330(6) 0.8346(4) 0.8745(2) 0.0262(11) Uani 0.512(2) 1 d D . P A 2
H8_2 H 0.404614 0.891581 0.879873 0.031 Uiso 0.512(2) 1 calc R U P A 2
C7_2 C 0.3369(5) 0.7454(4) 0.8963(2) 0.0202(10) Uani 0.512(2) 1 d D . P A 2
Sb2' Sb 0.1835(2) 0.39351(18) 0.77047(8) 0.0155(2) Uani 0.488(2) 1 d . . P A 1
N6' N 0.4642(9) 0.4404(10) 0.8773(7) 0.0175(16) Uani 0.488(2) 1 d D . P A 1
C61' C 0.561(6) 0.447(4) 0.841(2) 0.019(3) Uani 0.488(2) 1 d . . P A 1
H61D H 0.521610 0.459552 0.810396 0.028 Uiso 0.488(2) 1 calc R U P A 1
H61E H 0.594071 0.377991 0.833730 0.028 Uiso 0.488(2) 1 calc R U P A 1
H61F H 0.630642 0.506940 0.855200 0.028 Uiso 0.488(2) 1 calc R U P A 1
C62' C 0.5204(10) 0.4321(7) 0.9243(4) 0.0222(16) Uani 0.488(2) 1 d . . P A 1
H62D H 0.558159 0.365524 0.920005 0.033 Uiso 0.488(2) 1 calc R U P A 1
H62E H 0.454780 0.429312 0.947784 0.033 Uiso 0.488(2) 1 calc R U P A 1
H62F H 0.586876 0.495817 0.937223 0.033 Uiso 0.488(2) 1 calc R U P A 1
Ga2' Ga 0.29018(12) 0.41403(11) 0.86132(5) 0.01176(19) Uani 0.488(2) 1 d D . P A
1
C4_3 C 0.1648(6) 0.5873(5) 0.9980(2) 0.0181(10) Uani 0.488(2) 1 d . . P A 1
H4A_3 H 0.142553 0.647625 0.984184 0.027 Uiso 0.488(2) 1 calc R U P A 1
H4B_3 H 0.240781 0.613636 1.021596 0.027 Uiso 0.488(2) 1 calc R U P A 1
H4C_3 H 0.093630 0.558650 1.015312 0.027 Uiso 0.488(2) 1 calc R U P A 1
C3_3 C 0.1860(5) 0.2946(6) 0.9337(2) 0.0149(9) Uani 0.488(2) 1 d . . P A 1
C2_3 C 0.1881(5) 0.3948(5) 0.96701(19) 0.0147(9) Uani 0.488(2) 1 d . . P A 1
H2_3 H 0.186797 0.392606 1.001203 0.018 Uiso 0.488(2) 1 calc R U P A 1
N2_3 N 0.2073(6) 0.2873(5) 0.8860(2) 0.0134(10) Uani 0.488(2) 1 d . . P A 1
C1_3 C 0.1919(5) 0.4970(6) 0.95605(19) 0.0113(8) Uani 0.488(2) 1 d . . P A 1
N1_3 N 0.2170(5) 0.5174(4) 0.91189(17) 0.0124(8) Uani 0.488(2) 1 d . . P A 1
C7_3 C 0.3142(5) 0.7084(4) 0.9157(2) 0.0162(9) Uani 0.488(2) 1 d D . P A 1
C6_3 C 0.2109(5) 0.6223(4) 0.90111(19) 0.0120(8) Uani 0.488(2) 1 d D . P A 1
C5_3 C 0.1592(6) 0.1921(5) 0.9534(2) 0.0193(10) Uani 0.488(2) 1 d . . P A 1
H5A_3 H 0.113418 0.132440 0.926985 0.029 Uiso 0.488(2) 1 calc R U P A 1
H5B_3 H 0.106989 0.204572 0.981568 0.029 Uiso 0.488(2) 1 calc R U P A 1
H5C_3 H 0.239888 0.172801 0.964346 0.029 Uiso 0.488(2) 1 calc R U P A 1
C12_3 C 0.4333(5) 0.7000(5) 0.9471(2) 0.0192(10) Uani 0.488(2) 1 d D . P A 1
H12_3 H 0.422860 0.625028 0.953802 0.023 Uiso 0.488(2) 1 calc R U P A 1
C13_3 C 0.4520(7) 0.7830(5) 0.9975(2) 0.0279(13) Uani 0.488(2) 1 d D . P A 1
H13A_3 H 0.529889 0.776063 1.016174 0.042 Uiso 0.488(2) 1 calc R U P A 1
H13B_3 H 0.378684 0.768562 1.016546 0.042 Uiso 0.488(2) 1 calc R U P A 1
H13C_3 H 0.459271 0.857081 0.991699 0.042 Uiso 0.488(2) 1 calc R U P A 1
C14_3 C 0.5520(6) 0.7166(6) 0.9189(3) 0.0254(12) Uani 0.488(2) 1 d D . P A 1
H14A_3 H 0.540423 0.663056 0.887114 0.038 Uiso 0.488(2) 1 calc R U P A 1
H14B_3 H 0.626386 0.706852 0.938908 0.038 Uiso 0.488(2) 1 calc R U P A 1
H14C_3 H 0.565301 0.790476 0.912751 0.038 Uiso 0.488(2) 1 calc R U P A 1
C15_3 C -0.0108(8) 0.5436(6) 0.8545(3) 0.0322(8) Uani 0.488(2) 1 d D . P A 1
H15_3 H 0.005876 0.468851 0.855667 0.039 Uiso 0.488(2) 1 calc R U P A 1
C16_3 C -0.0768(6) 0.5992(7) 0.8993(2) 0.0322(8) Uani 0.488(2) 1 d D . P A 1
H16A_3 H -0.097078 0.668500 0.893679 0.048 Uiso 0.488(2) 1 calc R U P A 1
H16B_3 H -0.019572 0.612918 0.929758 0.048 Uiso 0.488(2) 1 calc R U P A 1
H16C_3 H -0.155550 0.551223 0.902766 0.048 Uiso 0.488(2) 1 calc R U P A 1
C18_3 C 0.1730(6) 0.1859(5) 0.8501(2) 0.0150(12) Uani 0.488(2) 1 d D . P A 1
C17_3 C -0.0907(10) 0.5503(7) 0.8068(3) 0.0322(8) Uani 0.488(2) 1 d D . P A 1
H17A_3 H -0.034340 0.557008 0.780242 0.048 Uiso 0.488(2) 1 calc R U P A 1
H17B_3 H -0.133321 0.614207 0.813959 0.048 Uiso 0.488(2) 1 calc R U P A 1
H17C_3 H -0.154763 0.484075 0.796119 0.048 Uiso 0.488(2) 1 calc R U P A 1
C19_3 C 0.2641(5) 0.1208(5) 0.8348(2) 0.0162(11) Uani 0.488(2) 1 d D . P A 1
C20_3 C 0.2296(6) 0.0277(6) 0.7966(2) 0.0222(12) Uani 0.488(2) 1 d D . P A 1
H20_3 H 0.291508 -0.016015 0.785319 0.027 Uiso 0.488(2) 1 calc R U P A 1
C24_3 C 0.3987(6) 0.1884(6) 0.8526(2) 0.0215(12) Uani 0.488(2) 1 d D . P A 1
H24_3 H 0.407673 0.267154 0.851132 0.026 Uiso 0.488(2) 1 calc R U P A 1
C23_3 C 0.0467(6) 0.1572(6) 0.8281(3) 0.0200(13) Uani 0.488(2) 1 d D . P A 1
C22_3 C 0.0153(6) 0.0640(6) 0.7908(3) 0.0217(13) Uani 0.488(2) 1 d D . P A 1
H22_3 H -0.069374 0.044212 0.775393 0.026 Uiso 0.488(2) 1 calc R U P A 1
C21_3 C 0.1050(6) -0.0011(6) 0.7752(3) 0.0256(14) Uani 0.488(2) 1 d D . P A 1
H21_3 H 0.081106 -0.065642 0.749853 0.031 Uiso 0.488(2) 1 calc R U P A 1
C25_3 C 0.4139(7) 0.1678(6) 0.9051(2) 0.0260(12) Uani 0.488(2) 1 d D . P A 1
H25A_3 H 0.375819 0.092373 0.904720 0.039 Uiso 0.488(2) 1 calc R U P A 1
H25B_3 H 0.370896 0.218012 0.927781 0.039 Uiso 0.488(2) 1 calc R U P A 1
H25C_3 H 0.504690 0.179926 0.916472 0.039 Uiso 0.488(2) 1 calc R U P A 1
C26_3 C 0.4853(12) 0.1235(8) 0.8196(4) 0.029(2) Uani 0.488(2) 1 d D . P A 1
H26A_3 H 0.471518 0.131448 0.785269 0.043 Uiso 0.488(2) 1 calc R U P A 1
H26B_3 H 0.464946 0.046240 0.820693 0.043 Uiso 0.488(2) 1 calc R U P A 1
H26C_3 H 0.574682 0.151540 0.831989 0.043 Uiso 0.488(2) 1 calc R U P A 1
C27_3 C -0.0560(8) 0.2249(7) 0.8450(3) 0.0244(15) Uani 0.488(2) 1 d D . P A 1
H27_3 H -0.012144 0.299186 0.863067 0.029 Uiso 0.488(2) 1 calc R U P A 1
C29_3 C -0.1427(7) 0.2391(8) 0.8013(3) 0.0301(15) Uani 0.488(2) 1 d D . P A 1
H29A_3 H -0.090157 0.262955 0.776242 0.045 Uiso 0.488(2) 1 calc R U P A 1
H29B_3 H -0.195592 0.293995 0.813502 0.045 Uiso 0.488(2) 1 calc R U P A 1
H29C_3 H -0.197667 0.169328 0.786390 0.045 Uiso 0.488(2) 1 calc R U P A 1
C28_3 C -0.1378(18) 0.1751(18) 0.8814(7) 0.038(4) Uani 0.488(2) 1 d D . P A 1
H28A_3 H -0.184998 0.103429 0.864144 0.057 Uiso 0.488(2) 1 calc R U P A 1
H28B_3 H -0.198088 0.223212 0.893786 0.057 Uiso 0.488(2) 1 calc R U P A 1
H28C_3 H -0.082590 0.166810 0.909386 0.057 Uiso 0.488(2) 1 calc R U P A 1
C11_3 C 0.1042(5) 0.6347(5) 0.8717(2) 0.0178(10) Uani 0.488(2) 1 d D . P A 1
C10_3 C 0.1024(5) 0.7334(5) 0.8579(2) 0.0212(11) Uani 0.488(2) 1 d D . P A 1
H10_3 H 0.030816 0.742366 0.838063 0.025 Uiso 0.488(2) 1 calc R U P A 1
C9_3 C 0.2049(5) 0.8201(4) 0.8727(2) 0.0221(11) Uani 0.488(2) 1 d D . P A 1
H9_3 H 0.203019 0.887334 0.862980 0.027 Uiso 0.488(2) 1 calc R U P A 1
C8_3 C 0.3087(5) 0.8066(4) 0.9016(2) 0.0208(10) Uani 0.488(2) 1 d D . P A 1
H8_3 H 0.377723 0.865559 0.912044 0.025 Uiso 0.488(2) 1 calc R U P A 1
C59 C 0.0003(3) 0.1561(3) 0.56744(11) 0.0241(6) Uani 1 1 d . . . . .
H59A H 0.060235 0.134604 0.542940 0.036 Uiso 1 1 calc R U . . .
H59B H -0.032910 0.219875 0.560750 0.036 Uiso 1 1 calc R U . . .
H59C H -0.070405 0.095577 0.565090 0.036 Uiso 1 1 calc R U . . .
C60 C -0.0183(3) 0.2190(3) 0.65429(12) 0.0252(6) Uani 1 1 d . . . . .
H60A H -0.039749 0.289373 0.650652 0.038 Uiso 1 1 calc R U . . .
H60B H 0.024414 0.227114 0.687534 0.038 Uiso 1 1 calc R U . . .
H60C H -0.096412 0.164880 0.649933 0.038 Uiso 1 1 calc R U . . .
F1 F 0.7554(12) 0.8669(9) 0.7475(4) 0.089(4) Uani 0.488(2) 1 d D U P A 1
F2 F 0.7820(18) 0.8398(17) 0.8195(5) 0.082(5) Uani 0.488(2) 1 d D U P A 1
F3 F 0.6477(7) 0.9315(5) 0.8032(4) 0.066(3) Uani 0.488(2) 1 d D U P A 1
C63 C 0.4134(11) 0.5505(8) 0.7433(6) 0.0180(18) Uani 0.488(2) 1 d D . P A 1
C64 C 0.3887(7) 0.6417(6) 0.7781(3) 0.0195(13) Uani 0.488(2) 1 d D . P A 1
H64 H 0.310227 0.637975 0.792997 0.023 Uiso 0.488(2) 1 calc R U P A 1
C65 C 0.4775(7) 0.7365(5) 0.7907(3) 0.0236(13) Uani 0.488(2) 1 d D . P A 1
H65 H 0.459268 0.797595 0.813996 0.028 Uiso 0.488(2) 1 calc R U P A 1
C66 C 0.5931(7) 0.7432(5) 0.7697(3) 0.0209(12) Uani 0.488(2) 1 d D . P A 1
C67 C 0.6198(7) 0.6537(6) 0.7356(3) 0.0250(15) Uani 0.488(2) 1 d D . P A 1
H67 H 0.699281 0.657515 0.721488 0.030 Uiso 0.488(2) 1 calc R U P A 1
C68 C 0.5295(8) 0.5587(7) 0.7223(4) 0.0237(18) Uani 0.488(2) 1 d D . P A 1
H68 H 0.547543 0.498426 0.698523 0.028 Uiso 0.488(2) 1 calc R U P A 1
C69 C 0.6923(8) 0.8424(7) 0.7852(3) 0.0320(15) Uani 0.488(2) 1 d D . P A 1
C4_4 C -0.1553(9) 0.9971(8) 0.9866(4) 0.053(2) Uani 0.5 1 d D . P B -1
H4_4 H -0.239299 0.998783 0.973764 0.063 Uiso 0.5 1 calc R U P B -1
C1_4 C 0.0895(8) 0.9942(6) 1.0237(3) 0.0378(15) Uani 0.5 1 d D . P B -1
C3_4 C -0.0784(9) 0.9359(8) 0.9583(3) 0.051(2) Uani 0.5 1 d D . P B -1
H3_4 H -0.109113 0.894636 0.925827 0.061 Uiso 0.5 1 calc R U P B -1
C6_4 C 0.0121(8) 1.0555(7) 1.0518(3) 0.0452(18) Uani 0.5 1 d D . P B -1
H6_4 H 0.043411 1.097682 1.084025 0.054 Uiso 0.5 1 calc R U P B -1
C2_4 C 0.0426(8) 0.9346(6) 0.9772(3) 0.0410(16) Uani 0.5 1 d D . P B -1
H2_4 H 0.095043 0.891634 0.957697 0.049 Uiso 0.5 1 calc R U P B -1
C5_4 C -0.1092(9) 1.0560(7) 1.0335(3) 0.051(2) Uani 0.5 1 d D . P B -1
H5_4 H -0.162366 1.097317 1.053438 0.061 Uiso 0.5 1 calc R U P B -1
C7_4 C 0.2240(11) 0.9970(9) 1.0425(5) 0.068(3) Uani 0.5 1 d D . P B -1
H7A_4 H 0.242747 0.922546 1.036622 0.102 Uiso 0.5 1 calc R U P B -1
H7B_4 H 0.235811 1.029525 1.078342 0.102 Uiso 0.5 1 calc R U P B -1
H7C_4 H 0.281715 1.040907 1.025065 0.102 Uiso 0.5 1 calc R U P B -1
F3' F 0.8203(15) 0.8265(13) 0.7366(6) 0.101(6) Uani 0.304(3) 1 d D U P A 2
F2' F 0.6938(14) 0.9188(10) 0.7745(6) 0.067(5) Uani 0.304(3) 1 d D U P A 2
F1' F 0.799(3) 0.830(2) 0.8112(7) 0.056(4) Uani 0.304(3) 1 d D U P A 2
C63' C 0.4382(10) 0.5443(7) 0.7364(6) 0.0177(16) Uani 0.512(2) 1 d D . P A 2
C64' C 0.4144(7) 0.6456(5) 0.7625(3) 0.0223(13) Uani 0.512(2) 1 d D . P A 2
H64' H 0.332181 0.651861 0.773277 0.027 Uiso 0.512(2) 1 calc R U P A 2
C65' C 0.5103(7) 0.7369(5) 0.7726(3) 0.0246(12) Uani 0.512(2) 1 d D . P A 2
H65' H 0.493328 0.804769 0.790629 0.030 Uiso 0.512(2) 1 calc R U P A 2
C66' C 0.6302(7) 0.7294(5) 0.7565(3) 0.0255(13) Uani 0.512(2) 1 d D . P A 2
C67' C 0.6557(7) 0.6301(6) 0.7310(3) 0.0245(14) Uani 0.512(2) 1 d D . P A 2
H67' H 0.738064 0.624497 0.720140 0.029 Uiso 0.512(2) 1 calc R U P A 2
C68' C 0.5604(7) 0.5387(6) 0.7213(4) 0.0213(16) Uani 0.512(2) 1 d D . P A 2
H68' H 0.578806 0.470760 0.703915 0.026 Uiso 0.512(2) 1 calc R U P A 2
C69' C 0.7346(9) 0.8261(6) 0.7681(4) 0.0367(16) Uani 0.512(2) 1 d D . P A 2
F1" F 0.8357(17) 0.8112(14) 0.7818(9) 0.086(8) Uani 0.208(3) 1 d D U P C 3
F2" F 0.7517(19) 0.8643(16) 0.7244(6) 0.052(4) Uani 0.208(3) 1 d D U P C 3
F3" F 0.701(2) 0.914(2) 0.7955(9) 0.092(10) Uani 0.208(3) 1 d D U P C 3
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'
F F 0.0171 0.0103 '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 98.86(7) . . ?
N7 Sb1 Sb2 44.92(9) . . ?
Ga1 Sb1 Sb2 102.53(5) . . ?
N7 Sb1 Sb2' 51.07(9) . . ?
Ga1 Sb1 Sb2' 103.68(5) . . ?
N5 Ga1 N1_1 111.26(10) . . ?
N5 Ga1 N2_1 102.88(10) . . ?
N1_1 Ga1 N2_1 93.46(9) . . ?
N5 Ga1 Sb1 121.57(7) . . ?
N1_1 Ga1 Sb1 113.12(6) . . ?
N2_1 Ga1 Sb1 110.26(6) . . ?
C60 N5 C59 111.3(2) . . ?
C60 N5 Ga1 124.46(19) . . ?
C59 N5 Ga1 121.06(19) . . ?
C63' N7 Sb2 132.6(5) . . ?
C63 N7 Sb1 129.7(7) . . ?
C63' N7 Sb1 119.8(5) . . ?
Sb2 N7 Sb1 85.48(12) . . ?
C63 N7 Sb2' 122.3(5) . . ?
Sb1 N7 Sb2' 80.56(11) . . ?
C1_1 N1_1 C6_1 118.8(2) . . ?
C1_1 N1_1 Ga1 119.46(18) . . ?
C6_1 N1_1 Ga1 121.74(16) . . ?
C3_1 N2_1 C18_1 120.9(2) . . ?
C3_1 N2_1 Ga1 120.75(18) . . ?
C18_1 N2_1 Ga1 117.66(16) . . ?
N1_1 C1_1 C2_1 123.9(2) . . ?
N1_1 C1_1 C4_1 119.6(2) . . ?
C2_1 C1_1 C4_1 116.5(2) . . ?
C1_1 C2_1 C3_1 128.1(2) . . ?
N2_1 C3_1 C2_1 123.1(2) . . ?
N2_1 C3_1 C5_1 121.3(2) . . ?
C2_1 C3_1 C5_1 115.6(2) . . ?
C7_1 C6_1 C11_1 120.6(2) . . ?
C7_1 C6_1 N1_1 120.3(2) . . ?
C11_1 C6_1 N1_1 119.1(2) . . ?
C8_1 C7_1 C6_1 118.8(3) . . ?
C8_1 C7_1 C12_1 118.8(2) . . ?
C6_1 C7_1 C12_1 122.3(2) . . ?
C9_1 C8_1 C7_1 121.3(3) . . ?
C8_1 C9_1 C10_1 119.6(3) . . ?
C9_1 C10_1 C11_1 121.3(3) . . ?
C10_1 C11_1 C6_1 118.4(2) . . ?
C10_1 C11_1 C15_1 118.0(2) . . ?
C6_1 C11_1 C15_1 123.6(2) . . ?
C7_1 C12_1 C14_1 112.8(3) . . ?
C7_1 C12_1 C13_1 110.4(3) . . ?
C14_1 C12_1 C13_1 110.3(3) . . ?
C11_1 C15_1 C17_1 110.9(3) . . ?
C11_1 C15_1 C16_1 112.4(3) . . ?
C17_1 C15_1 C16_1 109.7(3) . . ?
C19_1 C18_1 C23_1 121.0(2) . . ?
C19_1 C18_1 N2_1 120.7(2) . . ?
C23_1 C18_1 N2_1 118.3(2) . . ?
C20_1 C19_1 C18_1 118.4(3) . . ?
C20_1 C19_1 C24_1 118.4(3) . . ?
C18_1 C19_1 C24_1 123.2(2) . . ?
C19_1 C20_1 C21_1 121.4(3) . . ?
C22_1 C21_1 C20_1 119.5(3) . . ?
C21_1 C22_1 C23_1 121.1(3) . . ?
C22_1 C23_1 C18_1 118.6(3) . . ?
C22_1 C23_1 C27_1 120.1(2) . . ?
C18_1 C23_1 C27_1 121.1(2) . . ?
C19_1 C24_1 C26_1 111.3(3) . . ?
C19_1 C24_1 C25_1 111.1(3) . . ?
C26_1 C24_1 C25_1 109.8(3) . . ?
C23_1 C27_1 C29_1 114.6(2) . . ?
C23_1 C27_1 C28_1 110.1(3) . . ?
C29_1 C27_1 C28_1 109.5(2) . . ?
N7 Sb2 Ga2 104.81(13) . . ?
N7 Sb2 Sb1 49.60(9) . . ?
Ga2 Sb2 Sb1 98.42(8) . . ?
N6 Ga2 N1_2 106.1(6) . . ?
N6 Ga2 N2_2 110.8(3) . . ?
N1_2 Ga2 N2_2 92.9(2) . . ?
N6 Ga2 Sb2 124.8(5) . . ?
N1_2 Ga2 Sb2 112.36(15) . . ?
N2_2 Ga2 Sb2 105.31(18) . . ?
C61 N6 C62 113(2) . . ?
C61 N6 Ga2 124(2) . . ?
C62 N6 Ga2 121.2(10) . . ?
C1_2 N1_2 C6_2 122.8(5) . . ?
C1_2 N1_2 Ga2 121.1(4) . . ?
C6_2 N1_2 Ga2 115.5(3) . . ?
N1_2 C1_2 C2_2 122.9(5) . . ?
N1_2 C1_2 C4_2 120.5(6) . . ?
C2_2 C1_2 C4_2 116.5(5) . . ?
C3_2 N2_2 C18_2 123.3(6) . . ?
C3_2 N2_2 Ga2 120.7(5) . . ?
C18_2 N2_2 Ga2 115.9(4) . . ?
C1_2 C2_2 C3_2 128.4(5) . . ?
C7_2 C6_2 C11_2 120.8(5) . . ?
C7_2 C6_2 N1_2 121.3(4) . . ?
C11_2 C6_2 N1_2 117.7(5) . . ?
N2_2 C3_2 C2_2 123.5(6) . . ?
N2_2 C3_2 C5_2 120.2(6) . . ?
C2_2 C3_2 C5_2 116.3(5) . . ?
C23_2 C27_2 C29_2 111.3(6) . . ?
C23_2 C27_2 C28_2 110.9(8) . . ?
C29_2 C27_2 C28_2 109.7(7) . . ?
C26_2 C24_2 C25_2 108.0(6) . . ?
C26_2 C24_2 C19_2 107.4(6) . . ?
C25_2 C24_2 C19_2 128.8(5) . . ?
C22_2 C23_2 C18_2 119.2(5) . . ?
C22_2 C23_2 C27_2 117.6(5) . . ?
C18_2 C23_2 C27_2 123.2(5) . . ?
C21_2 C22_2 C23_2 120.5(6) . . ?
C22_2 C21_2 C20_2 120.5(5) . . ?
C21_2 C20_2 C19_2 121.0(5) . . ?
C20_2 C19_2 C18_2 117.8(5) . . ?
C20_2 C19_2 C24_2 110.0(5) . . ?
C18_2 C19_2 C24_2 129.3(5) . . ?
C19_2 C18_2 C23_2 120.8(5) . . ?
C19_2 C18_2 N2_2 119.9(5) . . ?
C23_2 C18_2 N2_2 118.9(5) . . ?
C17_2 C15_2 C11_2 110.6(7) . . ?
C17_2 C15_2 C16_2 107.1(5) . . ?
C11_2 C15_2 C16_2 130.8(6) . . ?
C7_2 C12_2 C14_2 112.1(5) . . ?
C7_2 C12_2 C13_2 109.6(5) . . ?
C14_2 C12_2 C13_2 109.8(5) . . ?
C10_2 C11_2 C6_2 118.1(5) . . ?
C10_2 C11_2 C15_2 123.0(5) . . ?
C6_2 C11_2 C15_2 118.7(6) . . ?
C9_2 C10_2 C11_2 121.4(5) . . ?
C8_2 C9_2 C10_2 119.9(5) . . ?
C9_2 C8_2 C7_2 121.1(5) . . ?
C8_2 C7_2 C6_2 118.6(5) . . ?
C8_2 C7_2 C12_2 118.0(5) . . ?
C6_2 C7_2 C12_2 123.3(5) . . ?
N7 Sb2' Ga2' 107.67(12) . . ?
N7 Sb2' Sb1 48.36(8) . . ?
Ga2' Sb2' Sb1 99.03(9) . . ?
C62' N6' C61' 111(2) . . ?
C62' N6' Ga2' 122.7(10) . . ?
C61' N6' Ga2' 125(2) . . ?
N6' Ga2' N2_3 111.1(4) . . ?
N6' Ga2' N1_3 106.9(6) . . ?
N2_3 Ga2' N1_3 91.8(2) . . ?
N6' Ga2' Sb2' 123.6(6) . . ?
N2_3 Ga2' Sb2' 106.5(2) . . ?
N1_3 Ga2' Sb2' 112.45(16) . . ?
N2_3 C3_3 C2_3 122.6(6) . . ?
N2_3 C3_3 C5_3 119.6(6) . . ?
C2_3 C3_3 C5_3 117.9(5) . . ?
C1_3 C2_3 C3_3 127.8(5) . . ?
C3_3 N2_3 C18_3 121.2(6) . . ?
C3_3 N2_3 Ga2' 122.1(5) . . ?
C18_3 N2_3 Ga2' 116.7(5) . . ?
N1_3 C1_3 C2_3 123.4(5) . . ?
N1_3 C1_3 C4_3 120.5(6) . . ?
C2_3 C1_3 C4_3 116.1(5) . . ?
C1_3 N1_3 C6_3 121.4(5) . . ?
C1_3 N1_3 Ga2' 122.0(5) . . ?
C6_3 N1_3 Ga2' 115.9(4) . . ?
C8_3 C7_3 C6_3 119.2(5) . . ?
C8_3 C7_3 C12_3 117.9(5) . . ?
C6_3 C7_3 C12_3 122.9(5) . . ?
C7_3 C6_3 C11_3 120.3(5) . . ?
C7_3 C6_3 N1_3 120.7(4) . . ?
C11_3 C6_3 N1_3 118.8(5) . . ?
C14_3 C12_3 C7_3 110.8(5) . . ?
C14_3 C12_3 C13_3 109.6(5) . . ?
C7_3 C12_3 C13_3 111.9(5) . . ?
C11_3 C15_3 C16_3 87.6(5) . . ?
C11_3 C15_3 C17_3 115.3(7) . . ?
C16_3 C15_3 C17_3 106.5(6) . . ?
C19_3 C18_3 C23_3 120.7(5) . . ?
C19_3 C18_3 N2_3 121.0(6) . . ?
C23_3 C18_3 N2_3 118.2(6) . . ?
C20_3 C19_3 C18_3 119.4(5) . . ?
C20_3 C19_3 C24_3 128.6(5) . . ?
C18_3 C19_3 C24_3 108.8(5) . . ?
C21_3 C20_3 C19_3 120.0(5) . . ?
C25_3 C24_3 C26_3 108.7(6) . . ?
C25_3 C24_3 C19_3 99.9(5) . . ?
C26_3 C24_3 C19_3 102.7(7) . . ?
C22_3 C23_3 C18_3 118.6(5) . . ?
C22_3 C23_3 C27_3 119.4(6) . . ?
C18_3 C23_3 C27_3 122.0(6) . . ?
C23_3 C22_3 C21_3 121.2(5) . . ?
C22_3 C21_3 C20_3 120.1(5) . . ?
C23_3 C27_3 C28_3 111.1(9) . . ?
C23_3 C27_3 C29_3 112.9(6) . . ?
C28_3 C27_3 C29_3 109.5(8) . . ?
C10_3 C11_3 C6_3 119.1(5) . . ?
C10_3 C11_3 C15_3 118.4(6) . . ?
C6_3 C11_3 C15_3 122.6(6) . . ?
C11_3 C10_3 C9_3 120.9(5) . . ?
C8_3 C9_3 C10_3 119.2(5) . . ?
C9_3 C8_3 C7_3 121.3(5) . . ?
N7 C63 C68 115.8(7) . . ?
N7 C63 C64 126.0(7) . . ?
C68 C63 C64 118.1(7) . . ?
C65 C64 C63 120.7(6) . . ?
C64 C65 C66 120.5(6) . . ?
C65 C66 C67 119.8(6) . . ?
C65 C66 C69 120.9(6) . . ?
C67 C66 C69 119.2(7) . . ?
C66 C67 C68 119.8(6) . . ?
C67 C68 C63 121.2(7) . . ?
F3 C69 F2 103.9(9) . . ?
F3 C69 F1 103.5(8) . . ?
F2 C69 F1 104.6(10) . . ?
F3 C69 C66 114.2(7) . . ?
F2 C69 C66 116.4(12) . . ?
F1 C69 C66 112.9(7) . . ?
C5_4 C4_4 C3_4 119.3(7) . . ?
C2_4 C1_4 C6_4 118.8(7) . . ?
C2_4 C1_4 C7_4 120.6(8) . . ?
C6_4 C1_4 C7_4 120.6(8) . . ?
C2_4 C3_4 C4_4 119.6(7) . . ?
C5_4 C6_4 C1_4 120.3(7) . . ?
C1_4 C2_4 C3_4 121.3(7) . . ?
C6_4 C5_4 C4_4 120.7(7) . . ?
C68' C63' C64' 117.8(6) . . ?
C68' C63' N7 125.8(6) . . ?
C64' C63' N7 116.3(6) . . ?
C65' C64' C63' 120.5(6) . . ?
C66' C65' C64' 120.5(6) . . ?
C67' C66' C65' 119.8(5) . . ?
C67' C66' C69' 119.1(7) . . ?
C65' C66' C69' 121.0(6) . . ?
C66' C67' C68' 119.7(6) . . ?
C67' C68' C63' 121.6(6) . . ?
F3' C69' F2' 108.1(10) . . ?
F3' C69' F1' 104.5(11) . . ?
F2' C69' F1' 104.5(11) . . ?
F3' C69' C66' 115.5(8) . . ?
F2' C69' C66' 113.5(9) . . ?
F1' C69' C66' 109.8(16) . . ?
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 2.113(3) . ?
Sb1 Ga1 2.6434(3) . ?
Sb1 Sb2 2.766(3) . ?
Sb1 Sb2' 2.789(3) . ?
Ga1 N5 1.863(2) . ?
Ga1 N1_1 1.985(2) . ?
Ga1 N2_1 2.001(2) . ?
N5 C60 1.442(4) . ?
N5 C59 1.452(4) . ?
N7 C63 1.355(9) . ?
N7 C63' 1.444(8) . ?
N7 Sb2 1.959(3) . ?
N7 Sb2' 2.200(3) . ?
N1_1 C1_1 1.343(3) . ?
N1_1 C6_1 1.444(3) . ?
N2_1 C3_1 1.322(3) . ?
N2_1 C18_1 1.439(3) . ?
C1_1 C2_1 1.395(4) . ?
C1_1 C4_1 1.511(4) . ?
C2_1 C3_1 1.413(4) . ?
C3_1 C5_1 1.510(4) . ?
C6_1 C7_1 1.401(4) . ?
C6_1 C11_1 1.414(4) . ?
C7_1 C8_1 1.395(4) . ?
C7_1 C12_1 1.524(4) . ?
C8_1 C9_1 1.383(4) . ?
C9_1 C10_1 1.383(4) . ?
C10_1 C11_1 1.396(4) . ?
C11_1 C15_1 1.523(4) . ?
C12_1 C14_1 1.528(4) . ?
C12_1 C13_1 1.530(5) . ?
C15_1 C17_1 1.530(5) . ?
C15_1 C16_1 1.537(4) . ?
C18_1 C19_1 1.405(4) . ?
C18_1 C23_1 1.411(4) . ?
C19_1 C20_1 1.393(4) . ?
C19_1 C24_1 1.526(4) . ?
C20_1 C21_1 1.395(4) . ?
C21_1 C22_1 1.385(4) . ?
C22_1 C23_1 1.396(4) . ?
C23_1 C27_1 1.523(4) . ?
C24_1 C26_1 1.529(4) . ?
C24_1 C25_1 1.542(4) . ?
C27_1 C29_1 1.528(4) . ?
C27_1 C28_1 1.529(4) . ?
Sb2 Ga2 2.657(3) . ?
Ga2 N6 1.852(9) . ?
Ga2 N1_2 1.986(4) . ?
Ga2 N2_2 1.995(6) . ?
N6 C61 1.40(6) . ?
N6 C62 1.462(17) . ?
N1_2 C1_2 1.328(7) . ?
N1_2 C6_2 1.441(8) . ?
C1_2 C2_2 1.394(10) . ?
C1_2 C4_2 1.511(8) . ?
N2_2 C3_2 1.328(8) . ?
N2_2 C18_2 1.437(8) . ?
C2_2 C3_2 1.404(9) . ?
C6_2 C7_2 1.408(7) . ?
C6_2 C11_2 1.415(7) . ?
C5_2 C3_2 1.520(9) . ?
C29_2 C27_2 1.535(9) . ?
C28_2 C27_2 1.536(10) . ?
C27_2 C23_2 1.523(8) . ?
C26_2 C24_2 1.543(9) . ?
C25_2 C24_2 1.544(8) . ?
C24_2 C19_2 1.666(8) . ?
C23_2 C22_2 1.393(8) . ?
C23_2 C18_2 1.412(7) . ?
C22_2 C21_2 1.379(8) . ?
C21_2 C20_2 1.389(8) . ?
C20_2 C19_2 1.404(7) . ?
C19_2 C18_2 1.411(7) . ?
C17_2 C15_2 1.515(8) . ?
C16_2 C15_2 1.670(9) . ?
C15_2 C11_2 1.568(8) . ?
C14_2 C12_2 1.531(8) . ?
C13_2 C12_2 1.542(7) . ?
C12_2 C7_2 1.527(7) . ?
C11_2 C10_2 1.393(7) . ?
C10_2 C9_2 1.387(8) . ?
C9_2 C8_2 1.380(8) . ?
C8_2 C7_2 1.396(7) . ?
Sb2' Ga2' 2.641(3) . ?
N6' C62' 1.428(18) . ?
N6' C61' 1.48(6) . ?
N6' Ga2' 1.846(9) . ?
Ga2' N2_3 1.980(6) . ?
Ga2' N1_3 1.985(5) . ?
C4_3 C1_3 1.523(8) . ?
C3_3 N2_3 1.333(8) . ?
C3_3 C2_3 1.402(8) . ?
C3_3 C5_3 1.507(9) . ?
C2_3 C1_3 1.389(10) . ?
N2_3 C18_3 1.433(8) . ?
C1_3 N1_3 1.330(8) . ?
N1_3 C6_3 1.436(7) . ?
C7_3 C8_3 1.391(7) . ?
C7_3 C6_3 1.403(7) . ?
C7_3 C12_3 1.529(7) . ?
C6_3 C11_3 1.410(7) . ?
C12_3 C14_3 1.528(8) . ?
C12_3 C13_3 1.540(7) . ?
C15_3 C11_3 1.529(9) . ?
C15_3 C16_3 1.548(8) . ?
C15_3 C17_3 1.555(9) . ?
C18_3 C19_3 1.396(8) . ?
C18_3 C23_3 1.408(8) . ?
C19_3 C20_3 1.395(7) . ?
C19_3 C24_3 1.552(8) . ?
C20_3 C21_3 1.387(8) . ?
C24_3 C25_3 1.530(8) . ?
C24_3 C26_3 1.538(9) . ?
C23_3 C22_3 1.381(8) . ?
C23_3 C27_3 1.527(9) . ?
C22_3 C21_3 1.387(8) . ?
C27_3 C28_3 1.535(11) . ?
C27_3 C29_3 1.537(9) . ?
C11_3 C10_3 1.389(7) . ?
C10_3 C9_3 1.403(7) . ?
C9_3 C8_3 1.384(7) . ?
F1 C69 1.332(10) . ?
F2 C69 1.319(10) . ?
F3 C69 1.308(9) . ?
C63 C68 1.392(9) . ?
C63 C64 1.410(9) . ?
C64 C65 1.380(8) . ?
C65 C66 1.387(8) . ?
C66 C67 1.391(8) . ?
C66 C69 1.485(10) . ?
C67 C68 1.392(9) . ?
C4_4 C5_4 1.375(10) . ?
C4_4 C3_4 1.376(10) . ?
C1_4 C2_4 1.369(9) . ?
C1_4 C6_4 1.378(9) . ?
C1_4 C7_4 1.491(14) . ?
C3_4 C2_4 1.369(10) . ?
C6_4 C5_4 1.364(10) . ?
F3' C69' 1.294(11) . ?
F2' C69' 1.299(11) . ?
F1' C69' 1.329(12) . ?
C63' C68' 1.395(9) . ?
C63' C64' 1.403(8) . ?
C64' C65' 1.392(8) . ?
C65' C66' 1.385(8) . ?
C66' C67' 1.384(8) . ?
C66' C69' 1.492(10) . ?
C67' C68' 1.390(8) . ?
