# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-1
_database_code_depnum_ccdc_archive 'CCDC 2125090'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C33 H52 Ga N2 Sb'
_chemical_formula_sum            'C33 H52 Ga N2 Sb'
_chemical_formula_weight         668.28
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ga 0.25329 1.65181 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71889996529
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sb -0.60640 1.48759 19.64180 19.04550 5.03710 2.68270 5.30340 0.46070 27.90740
75.28250 4.59089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.4394(4)
_cell_length_b                   21.1659(7)
_cell_length_c                   15.5452(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.403(2)
_cell_angle_gamma                90
_cell_volume                     3378.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.31
_cell_measurement_theta_min      2.18
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0786 before and 0.0477 after correction. The Ratio of minimum to maximum transmission is 0.9459. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3138
_exptl_crystal_description       plate
_exptl_crystal_F_000             1382.8953
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.171
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            98202
_diffrn_reflns_theta_full        25.9983
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 Quest'
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -12
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -9
_reflns_number_gt                6056
_reflns_number_total             6629
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.6372
_refine_diff_density_min         -0.4380
_refine_diff_density_rms         0.1329
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             10.5829
_refine_ls_goodness_of_fit_ref   1.0707
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    74
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6629
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.0705
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+1.1825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0629
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ga1-H
 1.52 with sigma of 0.02
 Sb1-H1
 1.71 with sigma of 0.02
3. Others
 Fixed Sof: Sb1'(0.25) Sb1(0.75)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C27(H27), C24(H24)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C2(H2)
4.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C5(H5a,H5b,H5c),
 C29(H29a,H29b,H29c), C26(H26a,H26b,H26c), C17(H17a,H17b,H17c), C33(H33a,H33b,
 H33c), C16(H16a,H16b,H16c), C32(H32a,H32b,H32c), C25(H25a,H25b,H25c), C31(H31a,
 H31b,H31c), C28(H28a,H28b,H28c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_disorder_group
Sb1 Sb 0.48566(11) 0.25836(6) 0.22734(9) 0.01895(13) Uani 0.750000 D 1
Ga1 Ga 0.649209(17) 0.255748(8) 0.375714(11) 0.01182(6) Uani 1.000000 D .
N1 N 0.62323(12) 0.33362(6) 0.43971(8) 0.0124(3) Uani 1.000000 . .
N2 N 0.59956(12) 0.19841(6) 0.46482(8) 0.0130(3) Uani 1.000000 . .
C1 C 0.63825(15) 0.33318(7) 0.52672(10) 0.0146(3) Uani 1.000000 . .
C12 C 0.35704(15) 0.38352(7) 0.42570(10) 0.0165(3) Uani 1.000000 . .
C3 C 0.61654(15) 0.21570(7) 0.54792(10) 0.0147(3) Uani 1.000000 . .
C6 C 0.58854(15) 0.39060(7) 0.39030(9) 0.0124(3) Uani 1.000000 . .
C11 C 0.68108(15) 0.42023(7) 0.34878(10) 0.0139(3) Uani 1.000000 . .
C7 C 0.45961(15) 0.41289(7) 0.37939(10) 0.0144(3) Uani 1.000000 . .
C18 C 0.56800(16) 0.13413(7) 0.43792(10) 0.0148(3) Uani 1.000000 . .
C15 C 0.82182(15) 0.39821(7) 0.36188(11) 0.0161(3) Uani 1.000000 . .
C23 C 0.43733(16) 0.11854(8) 0.40564(11) 0.0186(3) Uani 1.000000 . .
C19 C 0.66869(16) 0.08978(7) 0.43952(10) 0.0185(3) Uani 1.000000 . .
C8 C 0.42512(16) 0.46445(8) 0.32425(10) 0.0171(3) Uani 1.000000 . .
C9 C 0.51505(16) 0.49393(8) 0.28219(10) 0.0196(3) Uani 1.000000 . .
C2 C 0.64344(16) 0.27826(8) 0.57653(10) 0.0167(3) Uani 1.000000 . .
C4 C 0.65045(18) 0.39514(8) 0.57537(11) 0.0234(4) Uani 1.000000 . .
C13 C 0.24805(16) 0.35246(8) 0.36037(12) 0.0228(4) Uani 1.000000 . .
C14 C 0.30002(17) 0.43265(8) 0.48064(11) 0.0215(4) Uani 1.000000 . .
C5 C 0.61025(18) 0.16771(8) 0.61855(11) 0.0221(4) Uani 1.000000 . .
C30 C 0.58825(17) 0.19331(8) 0.14985(11) 0.0215(4) Uani 1.000000 . .
C10 C 0.64215(16) 0.47215(8) 0.29500(10) 0.0178(3) Uani 1.000000 . .
C22 C 0.40909(18) 0.05753(8) 0.37376(12) 0.0246(4) Uani 1.000000 . .
C27 C 0.32771(16) 0.16503(8) 0.40985(12) 0.0234(4) Uani 1.000000 . .
C20 C 0.63474(19) 0.02940(8) 0.40631(12) 0.0246(4) Uani 1.000000 . .
C21 C 0.50752(19) 0.01359(8) 0.37355(12) 0.0280(4) Uani 1.000000 . .
C24 C 0.81051(17) 0.10468(8) 0.47601(12) 0.0227(4) Uani 1.000000 . .
C29 C 0.21743(18) 0.16178(10) 0.33110(13) 0.0311(4) Uani 1.000000 . .
C26 C 0.89516(18) 0.09828(9) 0.40539(13) 0.0312(4) Uani 1.000000 . .
C17 C 0.91397(18) 0.44842(9) 0.40834(15) 0.0332(5) Uani 1.000000 . .
C33 C 0.73285(18) 0.20820(10) 0.15790(12) 0.0288(4) Uani 1.000000 . .
C16 C 0.86132(18) 0.37898(10) 0.27544(12) 0.0286(4) Uani 1.000000 . .
C32 C 0.51981(19) 0.19966(11) 0.05466(12) 0.0316(4) Uani 1.000000 . .
C25 C 0.8641(2) 0.06222(10) 0.55461(13) 0.0339(4) Uani 1.000000 . .
C31 C 0.5702(2) 0.12706(9) 0.18324(14) 0.0374(5) Uani 1.000000 . .
C28 C 0.2731(2) 0.15439(12) 0.49378(13) 0.0430(6) Uani 1.000000 . .
Sb1' Sb 0.5064(3) 0.26721(17) 0.2191(3) 0.0237(5) Uani 0.250000 . 2
H8 H 0.33813(16) 0.47969(8) 0.31533(10) 0.0205(4) Uiso 1.000000 R .
H9 H 0.48961(16) 0.52893(8) 0.24474(10) 0.0236(4) Uiso 1.000000 R .
H10 H 0.70385(16) 0.49287(8) 0.26673(10) 0.0214(4) Uiso 1.000000 R .
H20 H 0.70107(19) -0.00135(8) 0.40641(12) 0.0295(5) Uiso 1.000000 R .
H21 H 0.48702(19) -0.02754(8) 0.35072(12) 0.0336(5) Uiso 1.000000 R .
H22 H 0.32131(18) 0.04596(8) 0.35193(12) 0.0295(5) Uiso 1.000000 R .
H12 H 0.40034(15) 0.34997(7) 0.46608(10) 0.0198(4) Uiso 1.000000 R .
H15 H 0.82985(15) 0.36001(7) 0.40033(11) 0.0194(4) Uiso 1.000000 R .
H2 H 0.66844(16) 0.28369(8) 0.63793(10) 0.0201(4) Uiso 1.000000 R .
H4a H 0.7110(9) 0.4228(2) 0.5518(6) 0.0351(6) Uiso 1.000000 GR .
H4b H 0.5649(3) 0.4155(3) 0.5684(7) 0.0351(6) Uiso 1.000000 GR .
H4c H 0.6834(12) 0.38745(10) 0.63760(17) 0.0351(6) Uiso 1.000000 GR .
H13a H 0.2018(8) 0.38479(12) 0.3215(5) 0.0342(5) Uiso 1.000000 GR .
H13b H 0.2855(2) 0.3212(4) 0.3256(6) 0.0342(5) Uiso 1.000000 GR .
H13c H 0.1870(7) 0.3315(5) 0.39213(12) 0.0342(5) Uiso 1.000000 GR .
H14a H 0.37092(17) 0.4539(4) 0.5199(6) 0.0322(5) Uiso 1.000000 GR .
H14b H 0.2498(10) 0.4639(3) 0.44187(12) 0.0322(5) Uiso 1.000000 GR .
H14c H 0.2428(9) 0.41158(11) 0.5152(6) 0.0322(5) Uiso 1.000000 GR .
H5a H 0.5699(11) 0.1288(2) 0.59217(13) 0.0332(5) Uiso 1.000000 GR .
H5b H 0.6985(2) 0.1585(4) 0.6496(5) 0.0332(5) Uiso 1.000000 GR .
H5c H 0.5582(10) 0.1846(2) 0.6598(5) 0.0332(5) Uiso 1.000000 GR .
H27 H 0.36520(16) 0.20861(8) 0.41231(12) 0.0281(4) Uiso 1.000000 R .
H24 H 0.81564(17) 0.14951(8) 0.49664(12) 0.0272(4) Uiso 1.000000 R .
H29a H 0.2532(2) 0.1658(7) 0.27725(13) 0.0467(6) Uiso 1.000000 GR .
H29b H 0.1723(9) 0.1212(3) 0.3311(5) 0.0467(6) Uiso 1.000000 GR .
H29c H 0.1558(7) 0.1962(4) 0.3343(5) 0.0467(6) Uiso 1.000000 GR .
H26a H 0.8937(11) 0.05434(17) 0.3854(7) 0.0468(6) Uiso 1.000000 GR .
H26b H 0.8609(8) 0.1258(5) 0.3559(4) 0.0468(6) Uiso 1.000000 GR .
H26c H 0.9849(4) 0.1106(6) 0.4298(3) 0.0468(6) Uiso 1.000000 GR .
H17a H 0.9081(10) 0.4866(3) 0.3721(4) 0.0497(7) Uiso 1.000000 GR .
H17b H 0.8896(9) 0.4586(5) 0.4647(4) 0.0497(7) Uiso 1.000000 GR .
H17c H 1.0035(2) 0.4323(3) 0.4180(8) 0.0497(7) Uiso 1.000000 GR .
H33a H 0.74338(18) 0.2514(3) 0.1375(9) 0.0432(6) Uiso 1.000000 GR .
H33b H 0.7756(3) 0.2044(7) 0.21921(18) 0.0432(6) Uiso 1.000000 GR .
H33c H 0.7725(3) 0.1784(4) 0.1222(7) 0.0432(6) Uiso 1.000000 GR .
H16a H 0.8012(8) 0.3466(5) 0.2468(4) 0.0429(6) Uiso 1.000000 GR .
H16b H 0.8580(13) 0.41600(16) 0.2372(4) 0.0429(6) Uiso 1.000000 GR .
H16c H 0.9501(5) 0.3620(6) 0.28694(14) 0.0429(6) Uiso 1.000000 GR .
H32a H 0.4270(3) 0.1902(7) 0.05023(19) 0.0473(7) Uiso 1.000000 GR .
H32b H 0.5301(12) 0.2429(2) 0.0345(3) 0.0473(7) Uiso 1.000000 GR .
H32c H 0.5585(10) 0.1700(5) 0.01826(19) 0.0473(7) Uiso 1.000000 GR .
H25a H 0.8098(9) 0.0668(5) 0.5995(4) 0.0509(7) Uiso 1.000000 GR .
H25b H 0.8631(13) 0.01808(12) 0.5355(2) 0.0509(7) Uiso 1.000000 GR .
H25c H 0.9537(5) 0.0748(5) 0.5790(6) 0.0509(7) Uiso 1.000000 GR .
H31a H 0.6126(13) 0.1240(2) 0.2447(3) 0.0561(7) Uiso 1.000000 GR .
H31b H 0.4770(2) 0.1181(3) 0.1780(9) 0.0561(7) Uiso 1.000000 GR .
H31c H 0.6094(13) 0.09640(11) 0.1485(6) 0.0561(7) Uiso 1.000000 GR .
H28a H 0.2401(15) 0.1111(3) 0.4945(5) 0.0645(9) Uiso 1.000000 GR .
H28b H 0.3422(5) 0.1610(8) 0.54467(13) 0.0645(9) Uiso 1.000000 GR .
H28c H 0.2019(11) 0.1843(5) 0.4958(5) 0.0645(9) Uiso 1.000000 GR .
H H 0.7961(16) 0.2438(9) 0.3761(16) 0.034(6) Uiso 1.000000 D .
H1 H 0.560(3) 0.3259(11) 0.199(2) 0.090(10) Uiso 1.000000 D 1


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 Ga1 2.6107(14) . ?
Sb1 C30 2.227(2) . ?
Sb1 H1 1.726(17) . ?
Ga1 N1 1.9690(13) . ?
Ga1 N2 1.9798(13) . ?
Ga1 Sb1' 2.626(4) . ?
Ga1 H 1.553(15) . ?
N1 C1 1.333(2) . ?
N1 C6 1.4405(19) . ?
N2 C3 1.324(2) . ?
N2 C18 1.4438(19) . ?
C1 C2 1.392(2) . ?
C1 C4 1.508(2) . ?
C12 C7 1.526(2) . ?
C12 C13 1.530(2) . ?
C12 C14 1.532(2) . ?
C12 H12 1.0000 . ?
C3 C2 1.409(2) . ?
C3 C5 1.506(2) . ?
C6 C11 1.403(2) . ?
C6 C7 1.407(2) . ?
C11 C15 1.520(2) . ?
C11 C10 1.396(2) . ?
C7 C8 1.394(2) . ?
C18 C23 1.405(2) . ?
C18 C19 1.406(2) . ?
C15 C17 1.525(2) . ?
C15 C16 1.530(2) . ?
C15 H15 1.0000 . ?
C23 C22 1.395(2) . ?
C23 C27 1.520(2) . ?
C19 C20 1.400(2) . ?
C19 C24 1.520(2) . ?
C8 C9 1.386(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(2) . ?
C9 H9 0.9500 . ?
C2 H2 0.9500 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C30 C33 1.525(3) . ?
C30 C32 1.529(2) . ?
C30 C31 1.519(3) . ?
C30 Sb1' 2.161(4) . ?
C10 H10 0.9500 . ?
C22 C21 1.386(3) . ?
C22 H22 0.9500 . ?
C27 C29 1.523(2) . ?
C27 C28 1.532(3) . ?
C27 H27 1.0000 . ?
C20 C21 1.375(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C24 C26 1.534(3) . ?
C24 C25 1.538(2) . ?
C24 H24 1.0000 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?

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
C30 Sb1 Ga1 99.39(7) . . ?
N2 Ga1 N1 94.72(5) . . ?
H Ga1 N1 111.1(8) . . ?
H Ga1 N2 106.3(8) . . ?
C1 N1 Ga1 120.34(10) . . ?
C6 N1 Ga1 118.41(9) . . ?
C6 N1 C1 121.25(13) . . ?
C3 N2 Ga1 120.50(10) . . ?
C18 N2 Ga1 116.74(10) . . ?
C18 N2 C3 121.79(13) . . ?
C2 C1 N1 123.75(14) . . ?
C4 C1 N1 119.12(14) . . ?
C4 C1 C2 117.13(14) . . ?
C13 C12 C7 111.27(13) . . ?
C14 C12 C7 111.26(13) . . ?
C14 C12 C13 110.14(13) . . ?
H12 C12 C7 108.01(8) . . ?
H12 C12 C13 108.01(9) . . ?
H12 C12 C14 108.01(9) . . ?
C2 C3 N2 123.51(14) . . ?
C5 C3 N2 120.61(14) . . ?
C5 C3 C2 115.87(14) . . ?
C11 C6 N1 119.47(13) . . ?
C7 C6 N1 119.20(13) . . ?
C7 C6 C11 121.17(14) . . ?
C15 C11 C6 122.05(14) . . ?
C10 C11 C6 118.51(14) . . ?
C10 C11 C15 119.44(14) . . ?
C6 C7 C12 122.94(14) . . ?
C8 C7 C12 118.92(14) . . ?
C8 C7 C6 118.14(14) . . ?
C23 C18 N2 118.74(14) . . ?
C19 C18 N2 119.55(14) . . ?
C19 C18 C23 121.60(15) . . ?
C17 C15 C11 111.22(13) . . ?
C16 C15 C11 111.79(13) . . ?
C16 C15 C17 110.75(15) . . ?
H15 C15 C11 107.63(8) . . ?
H15 C15 C17 107.63(10) . . ?
H15 C15 C16 107.63(10) . . ?
C22 C23 C18 118.25(16) . . ?
C27 C23 C18 121.51(14) . . ?
C27 C23 C22 120.14(15) . . ?
C20 C19 C18 117.67(16) . . ?
C24 C19 C18 122.87(14) . . ?
C24 C19 C20 119.46(15) . . ?
C9 C8 C7 121.39(15) . . ?
H8 C8 C7 119.30(9) . . ?
H8 C8 C9 119.30(9) . . ?
C10 C9 C8 119.71(15) . . ?
H9 C9 C8 120.15(9) . . ?
H9 C9 C10 120.15(10) . . ?
C3 C2 C1 128.58(15) . . ?
H2 C2 C1 115.71(9) . . ?
H2 C2 C3 115.71(9) . . ?
H4a C4 C1 109.5 . . ?
H4b C4 C1 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C1 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 C12 109.5 . . ?
H14b C14 C12 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C12 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H5a C5 C3 109.5 . . ?
H5b C5 C3 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C3 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
C32 C30 C33 110.12(14) . . ?
C31 C30 C33 110.16(16) . . ?
C31 C30 C32 110.30(16) . . ?
C9 C10 C11 121.06(15) . . ?
H10 C10 C11 119.47(9) . . ?
H10 C10 C9 119.47(10) . . ?
C21 C22 C23 120.83(17) . . ?
H22 C22 C23 119.59(11) . . ?
H22 C22 C21 119.59(10) . . ?
C29 C27 C23 113.70(15) . . ?
C28 C27 C23 109.90(15) . . ?
C28 C27 C29 109.52(15) . . ?
H27 C27 C23 107.84(9) . . ?
H27 C27 C29 107.84(10) . . ?
H27 C27 C28 107.84(12) . . ?
C21 C20 C19 121.46(17) . . ?
H20 C20 C19 119.27(11) . . ?
H20 C20 C21 119.27(10) . . ?
C20 C21 C22 120.18(16) . . ?
H21 C21 C22 119.91(10) . . ?
H21 C21 C20 119.91(10) . . ?
C26 C24 C19 111.27(15) . . ?
C25 C24 C19 111.43(15) . . ?
C25 C24 C26 110.04(15) . . ?
H24 C24 C19 107.98(9) . . ?
H24 C24 C26 107.98(10) . . ?
H24 C24 C25 107.98(10) . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H26a C26 C24 109.5 . . ?
H26b C26 C24 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C24 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H33a C33 C30 109.5 . . ?
H33b C33 C30 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C30 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H25a C25 C24 109.5 . . ?
H25b C25 C24 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C24 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C30 Sb1' Ga1 100.69(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Sb1 H1 1 1.7100 0.0200 -0.0162
Ga1 H 1 1.5200 0.0200 -0.0332

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-5
_database_code_depnum_ccdc_archive 'CCDC 2125092'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H104 Bi2 Cl2 Ga2 N4, 2(C7 H8)'
_chemical_formula_sum            'C90 H120 Bi2 Cl2 Ga2 N4'
_chemical_formula_weight         1886.19
_chemical_melting_point          ?
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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.3919(16)
_cell_length_b                   18.5682(13)
_cell_length_c                   13.8017(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.248(7)
_cell_angle_gamma                90
_cell_volume                     4200.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      1.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.920
_exptl_absorpt_correction_T_max  0.2894
_exptl_absorpt_correction_T_min  0.1395
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'STOE X-AREA, LANA 1.83.8'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51477
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.209
_diffrn_reflns_theta_min         1.657
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'IPDS 2'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm, multiple pinhole'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8486
_reflns_number_total             11288
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.980
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         11288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      0.963
_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)+(0.0332P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C12(H12), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C10(H10), C2(H2), C20(H20), C32(H32), C8(H8), C22(H22), C21(H21),
 C9(H9), C44(H44), C43(H43), C40(H40), C42(H42), C41(H41)
2.c Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C17(H17a,H17b,H17c), C4(H4a,H4b,H4c), C25(H25a,H25b,
 H25c), C38(H38a,H38b,H38c), C29(H29a,H29b,H29c), C37(H37a,H37b,H37c), C5(H5a,
 H5b,H5c), C16(H16a,H16b,H16c), C14(H14a,H14b,H14c), C26(H26a,H26b,H26c),
 C28(H28a,H28b,H28c), C13(H13a,H13b,H13c), C45(H45a,H45b,H45c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Bi1 Bi 0.06474(2) 0.55715(2) 0.48470(2) 0.01917(4) Uani 1 1 d . . . . .
Ga1 Ga 0.19789(2) 0.46657(2) 0.49257(2) 0.01717(7) Uani 1 1 d . . . . .
Cl1 Cl 0.16817(5) 0.37050(4) 0.58499(5) 0.02420(16) Uani 1 1 d . . . . .
N2 N 0.28305(15) 0.51317(12) 0.57325(15) 0.0178(5) Uani 1 1 d . . . . .
N1 N 0.27607(15) 0.42420(12) 0.39977(16) 0.0185(5) Uani 1 1 d . . . . .
C36 C 0.0462(2) 0.44046(16) 0.2774(2) 0.0249(6) Uani 1 1 d . . . . .
H36A H 0.078161 0.431015 0.336218 0.037 Uiso 1 1 calc GR . . . .
H36B H 0.067365 0.411124 0.224072 0.037 Uiso 1 1 calc GR . . . .
H36C H -0.011056 0.428142 0.288829 0.037 Uiso 1 1 calc GR . . . .
C34 C 0.04852(19) 0.66216(16) 0.1923(2) 0.0236(6) Uani 1 1 d . . . . .
H34 H 0.046140 0.711033 0.172107 0.028 Uiso 1 1 calc R . . . .
C1 C 0.35060(18) 0.40635(15) 0.43146(19) 0.0192(6) Uani 1 1 d . . . . .
C19 C 0.23173(18) 0.56753(15) 0.72491(19) 0.0201(6) Uani 1 1 d . . . . .
C30 C 0.05103(18) 0.57440(15) 0.3210(2) 0.0205(6) Uani 1 1 d . . . . .
C18 C 0.25956(18) 0.57543(15) 0.62937(19) 0.0190(6) Uani 1 1 d . . . . .
C31 C 0.05272(19) 0.51899(16) 0.2513(2) 0.0216(6) Uani 1 1 d . . . . .
C15 C 0.21074(19) 0.27837(16) 0.3595(2) 0.0224(6) Uani 1 1 d . . . . .
H15 H 0.235116 0.296816 0.421224 0.027 Uiso 1 1 calc R . . . .
C7 C 0.26614(19) 0.45533(15) 0.22721(19) 0.0212(6) Uani 1 1 d . . . . .
C3 C 0.35597(18) 0.48390(15) 0.58174(19) 0.0188(6) Uani 1 1 d . . . . .
C17 C 0.1206(2) 0.26279(18) 0.3773(2) 0.0303(7) Uani 1 1 d . . . . .
H17A H 0.093052 0.307180 0.397217 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.115423 0.226550 0.428510 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.095492 0.244617 0.317530 0.045 Uiso 1 1 calc GR . . . .
C35 C 0.04598(19) 0.64645(16) 0.2913(2) 0.0231(6) Uani 1 1 d . . . . .
C11 C 0.22115(18) 0.33624(16) 0.2819(2) 0.0216(6) Uani 1 1 d . . . . .
C10 C 0.1990(2) 0.32033(17) 0.1867(2) 0.0247(7) Uani 1 1 d . . . . .
H10 H 0.177924 0.273961 0.171829 0.030 Uiso 1 1 calc R . . . .
C2 C 0.38472(19) 0.42974(14) 0.5190(2) 0.0199(6) Uani 1 1 d . . . . .
H2 H 0.433451 0.406126 0.538749 0.024 Uiso 1 1 calc R . . . .
C20 C 0.2001(2) 0.62877(17) 0.7709(2) 0.0247(7) Uani 1 1 d . . . . .
H20 H 0.180568 0.624758 0.835430 0.030 Uiso 1 1 calc R . . . .
C32 C 0.0549(2) 0.53772(17) 0.1532(2) 0.0250(7) Uani 1 1 d . . . . .
H32 H 0.056784 0.500436 0.106137 0.030 Uiso 1 1 calc R . . . .
C6 C 0.25358(18) 0.40469(15) 0.30174(19) 0.0192(6) Uani 1 1 d . . . . .
C12 C 0.3112(2) 0.52587(17) 0.2437(2) 0.0256(7) Uani 1 1 d . . . . .
H12 H 0.323537 0.530128 0.314495 0.031 Uiso 1 1 calc R . . . .
C33 C 0.05442(19) 0.60844(17) 0.1223(2) 0.0242(7) Uani 1 1 d . . . . .
C8 C 0.2406(2) 0.43716(17) 0.1344(2) 0.0257(7) Uani 1 1 d . . . . .
H8 H 0.246353 0.471398 0.083699 0.031 Uiso 1 1 calc R . . . .
C4 C 0.40383(19) 0.36012(17) 0.3690(2) 0.0254(7) Uani 1 1 d . . . . .
H4A H 0.376210 0.314305 0.355966 0.038 Uiso 1 1 calc GR . . . .
H4B H 0.455582 0.350884 0.402598 0.038 Uiso 1 1 calc GR . . . .
H4C H 0.414481 0.384946 0.307719 0.038 Uiso 1 1 calc GR . . . .
C25 C 0.1485(2) 0.47208(17) 0.8075(2) 0.0269(7) Uani 1 1 d . . . . .
H25A H 0.122725 0.508538 0.848525 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.151962 0.426420 0.842867 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.115902 0.465324 0.748494 0.040 Uiso 1 1 calc GR . . . .
C38 C 0.0335(2) 0.70814(16) 0.3617(2) 0.0250(7) Uani 1 1 d . . . . .
H38A H 0.032950 0.753805 0.326074 0.038 Uiso 1 1 calc GR . . . .
H38B H 0.078001 0.708600 0.409271 0.038 Uiso 1 1 calc GR . . . .
H38C H -0.018658 0.701898 0.395172 0.038 Uiso 1 1 calc GR . . . .
C22 C 0.2272(2) 0.70205(16) 0.6315(2) 0.0246(7) Uani 1 1 d . . . . .
H22 H 0.225948 0.747928 0.601090 0.030 Uiso 1 1 calc R . . . .
C21 C 0.19653(19) 0.69447(16) 0.7250(2) 0.0242(7) Uani 1 1 d . . . . .
H21 H 0.173192 0.734729 0.757120 0.029 Uiso 1 1 calc R . . . .
C29 C 0.2681(2) 0.72216(18) 0.4322(2) 0.0334(8) Uani 1 1 d . . . . .
H29A H 0.208517 0.726065 0.433324 0.050 Uiso 1 1 calc GR . . . .
H29B H 0.286973 0.722450 0.364888 0.050 Uiso 1 1 calc GR . . . .
H29C H 0.292150 0.763014 0.467036 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.23443(19) 0.49700(16) 0.7801(2) 0.0224(6) Uani 1 1 d . . . . .
H24 H 0.259246 0.459614 0.737247 0.027 Uiso 1 1 calc R . . . .
C23 C 0.25953(18) 0.64327(15) 0.58203(19) 0.0195(6) Uani 1 1 d . . . . .
C27 C 0.29414(19) 0.65215(16) 0.4808(2) 0.0219(6) Uani 1 1 d . . . . .
H27 H 0.272802 0.611571 0.440333 0.026 Uiso 1 1 calc R . . . .
C37 C 0.0589(2) 0.62770(19) 0.0158(2) 0.0343(8) Uani 1 1 d . . . . .
H37A H 0.013122 0.659331 -0.001127 0.051 Uiso 1 1 calc GR . . . .
H37B H 0.055943 0.583664 -0.023161 0.051 Uiso 1 1 calc GR . . . .
H37C H 0.110407 0.652580 0.002894 0.051 Uiso 1 1 calc GR . . . .
C5 C 0.41569(19) 0.50903(17) 0.6585(2) 0.0241(7) Uani 1 1 d . . . . .
H5A H 0.405768 0.559937 0.673017 0.036 Uiso 1 1 calc GR . . . .
H5B H 0.471531 0.503076 0.634724 0.036 Uiso 1 1 calc GR . . . .
H5C H 0.408443 0.480359 0.717445 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.2551(2) 0.20874(17) 0.3321(2) 0.0291(7) Uani 1 1 d . . . . .
H16A H 0.251466 0.174341 0.385739 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.312529 0.219377 0.318865 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.229635 0.187957 0.274106 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.2619(2) 0.59171(18) 0.2133(2) 0.0333(8) Uani 1 1 d . . . . .
H14A H 0.250250 0.589215 0.143670 0.050 Uiso 1 1 calc GR . . . .
H14B H 0.293301 0.635446 0.227329 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.210557 0.592836 0.249290 0.050 Uiso 1 1 calc GR . . . .
C9 C 0.2071(2) 0.37056(17) 0.1136(2) 0.0265(7) Uani 1 1 d . . . . .
H9 H 0.189742 0.359442 0.049553 0.032 Uiso 1 1 calc R . . . .
C26 C 0.2877(2) 0.50388(18) 0.8716(2) 0.0306(8) Uani 1 1 d . . . . .
H26A H 0.341871 0.521613 0.853722 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.292905 0.456638 0.902677 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.262209 0.537769 0.916725 0.046 Uiso 1 1 calc GR . . . .
C44 C 0.5366(2) 0.3296(2) 0.1434(3) 0.0381(8) Uani 1 1 d . . . . .
H44 H 0.560248 0.371246 0.115043 0.046 Uiso 1 1 calc R . . . .
C43 C 0.5741(2) 0.2982(2) 0.2221(3) 0.0384(9) Uani 1 1 d . . . . .
H43 H 0.622840 0.318483 0.247616 0.046 Uiso 1 1 calc R . . . .
C28 C 0.3867(2) 0.64775(19) 0.4797(2) 0.0335(8) Uani 1 1 d . . . . .
H28A H 0.405997 0.650849 0.412692 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.404181 0.601888 0.508083 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.409531 0.687664 0.517467 0.050 Uiso 1 1 calc GR . . . .
C39 C 0.4656(2) 0.3020(2) 0.1049(3) 0.0434(10) Uani 1 1 d . . . . .
C13 C 0.3929(2) 0.52481(19) 0.1887(3) 0.0376(8) Uani 1 1 d . . . . .
H13A H 0.423142 0.481047 0.205643 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.425113 0.567212 0.206775 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.382205 0.525504 0.118809 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.4333(2) 0.2414(2) 0.1476(3) 0.0479(11) Uani 1 1 d . . . . .
H40 H 0.384184 0.221329 0.122607 0.057 Uiso 1 1 calc R . . . .
C42 C 0.5417(3) 0.2381(2) 0.2636(3) 0.0457(10) Uani 1 1 d . . . . .
H42 H 0.567681 0.216389 0.317893 0.055 Uiso 1 1 calc R . . . .
C41 C 0.4711(3) 0.2092(2) 0.2261(3) 0.0499(11) Uani 1 1 d . . . . .
H41 H 0.448249 0.167071 0.254161 0.060 Uiso 1 1 calc R . . . .
C45 C 0.4248(3) 0.3359(3) 0.0192(3) 0.0749(17) Uani 1 1 d . . . . .
H45A H 0.452081 0.381423 0.003676 0.112 Uiso 1 1 calc GR . . . .
H45B H 0.367396 0.345217 0.034168 0.112 Uiso 1 1 calc GR . . . .
H45C H 0.428256 0.303339 -0.036556 0.112 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Bi1 Bi1 3.0322(3) 3_566 ?
Bi1 Ga1 2.7572(4) . ?
Bi1 C30 2.292(3) . ?
Ga1 Cl1 2.2477(7) . ?
Ga1 N2 1.981(2) . ?
Ga1 N1 1.979(2) . ?
N2 C18 1.445(3) . ?
N2 C3 1.318(4) . ?
N1 C1 1.337(4) . ?
N1 C6 1.447(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C31 1.506(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(4) . ?
C34 C33 1.392(4) . ?
C1 C2 1.399(4) . ?
C1 C4 1.499(4) . ?
C19 C18 1.405(4) . ?
C19 C20 1.403(4) . ?
C19 C24 1.516(4) . ?
C30 C31 1.409(4) . ?
C30 C35 1.402(4) . ?
C18 C23 1.419(4) . ?
C31 C32 1.399(4) . ?
C15 H15 1.0000 . ?
C15 C17 1.526(4) . ?
C15 C11 1.527(4) . ?
C15 C16 1.531(4) . ?
C7 C6 1.409(4) . ?
C7 C12 1.521(4) . ?
C7 C8 1.388(4) . ?
C3 C2 1.409(4) . ?
C3 C5 1.513(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 C38 1.516(4) . ?
C11 C10 1.392(4) . ?
C11 C6 1.404(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.381(4) . ?
C2 H2 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.376(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(4) . ?
C12 H12 1.0000 . ?
C12 C14 1.523(5) . ?
C12 C13 1.541(5) . ?
C33 C37 1.514(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.531(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.394(4) . ?
C22 C23 1.394(4) . ?
C21 H21 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C27 1.523(4) . ?
C24 H24 1.0000 . ?
C24 C26 1.537(4) . ?
C23 C27 1.519(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.519(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.375(5) . ?
C44 C39 1.378(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.363(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C39 C40 1.377(6) . ?
C39 C45 1.496(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.382(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.376(6) . ?
C41 H41 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

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
Ga1 Bi1 Bi1 97.010(11) . 3_566 ?
C30 Bi1 Bi1 99.76(7) . 3_566 ?
C30 Bi1 Ga1 101.44(7) . . ?
Cl1 Ga1 Bi1 109.45(2) . . ?
N2 Ga1 Bi1 108.15(7) . . ?
N2 Ga1 Cl1 100.46(7) . . ?
N1 Ga1 Bi1 137.04(7) . . ?
N1 Ga1 Cl1 101.21(7) . . ?
N1 Ga1 N2 94.63(10) . . ?
C18 N2 Ga1 117.52(19) . . ?
C3 N2 Ga1 120.43(19) . . ?
C3 N2 C18 121.7(2) . . ?
C1 N1 Ga1 118.69(18) . . ?
C1 N1 C6 118.2(2) . . ?
C6 N1 Ga1 122.80(19) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.1(3) . . ?
N1 C1 C2 124.5(3) . . ?
N1 C1 C4 119.1(2) . . ?
C2 C1 C4 116.3(3) . . ?
C18 C19 C24 123.6(3) . . ?
C20 C19 C18 117.6(3) . . ?
C20 C19 C24 118.8(2) . . ?
C31 C30 Bi1 124.7(2) . . ?
C35 C30 Bi1 115.3(2) . . ?
C35 C30 C31 119.9(3) . . ?
C19 C18 N2 120.5(2) . . ?
C19 C18 C23 121.7(3) . . ?
C23 C18 N2 117.6(2) . . ?
C30 C31 C36 122.9(2) . . ?
C32 C31 C36 118.3(3) . . ?
C32 C31 C30 118.7(3) . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C11 110.9(3) . . ?
C17 C15 C16 109.9(3) . . ?
C11 C15 H15 108.1 . . ?
C11 C15 C16 111.5(2) . . ?
C16 C15 H15 108.1 . . ?
C6 C7 C12 122.5(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 C12 119.5(3) . . ?
N2 C3 C2 123.1(3) . . ?
N2 C3 C5 121.3(3) . . ?
C2 C3 C5 115.7(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 C35 C30 118.9(3) . . ?
C34 C35 C38 118.2(3) . . ?
C30 C35 C38 122.8(3) . . ?
C10 C11 C15 118.9(3) . . ?
C10 C11 C6 118.2(3) . . ?
C6 C11 C15 122.9(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C1 C2 C3 128.2(3) . . ?
C1 C2 H2 115.9 . . ?
C3 C2 H2 115.9 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.4(3) . . ?
C33 C32 H32 118.8 . . ?
C7 C6 N1 118.6(3) . . ?
C11 C6 N1 120.3(2) . . ?
C11 C6 C7 121.2(3) . . ?
C7 C12 H12 108.1 . . ?
C7 C12 C14 113.2(3) . . ?
C7 C12 C13 109.7(3) . . ?
C14 C12 H12 108.1 . . ?
C14 C12 C13 109.6(3) . . ?
C13 C12 H12 108.1 . . ?
C34 C33 C37 120.5(3) . . ?
C32 C33 C34 117.9(3) . . ?
C32 C33 C37 121.6(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C23 C22 C21 120.9(3) . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
C19 C24 C25 111.1(3) . . ?
C19 C24 H24 108.2 . . ?
C19 C24 C26 110.9(2) . . ?
C25 C24 H24 108.2 . . ?
C25 C24 C26 110.0(2) . . ?
C26 C24 H24 108.2 . . ?
C18 C23 C27 121.4(2) . . ?
C22 C23 C18 118.0(3) . . ?
C22 C23 C27 120.7(3) . . ?
C29 C27 H27 107.5 . . ?
C23 C27 C29 113.1(3) . . ?
C23 C27 H27 107.5 . . ?
C28 C27 C29 108.6(3) . . ?
C28 C27 C23 112.4(2) . . ?
C28 C27 H27 107.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C39 121.4(4) . . ?
C39 C44 H44 119.3 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C44 C39 C45 121.5(4) . . ?
C40 C39 C44 117.7(4) . . ?
C40 C39 C45 120.8(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.2(4) . . ?
C41 C40 H40 119.4 . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.3(4) . . ?
C41 C42 H42 120.3 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-2
_database_code_depnum_ccdc_archive 'CCDC 2125093'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
# start Validation Reply Form

_vrf_PLAT094_compound-2          
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.57 Report
RESPONSE: Very small fraction of a disorder that is only noticeable on the 
Bi atoms and cannot be refined.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H90 Bi2 Ga2 N4'
_chemical_formula_sum            'C60 H90 Bi2 Ga2 N4'
_chemical_formula_weight         1424.75
_chemical_melting_point          ?
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'
Bi Bi -4.1077 10.2566 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.2670(5)
_cell_length_b                   14.2718(6)
_cell_length_c                   19.6277(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.647(2)
_cell_angle_gamma                90
_cell_volume                     3387.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.626
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    6.000
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0924 before and 0.0652 after correction. The Ratio of minimum to maximum transmission is 0.8140. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0348
_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       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            130245
_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         28.891
_diffrn_reflns_theta_min         2.105
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 Quest'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6857
_reflns_number_total             8895
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         7.311
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8895
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²+30.1890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ga1-H
 1.52 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C28(H28), C16(H16), C25(H25), C13(H13)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C21(H21), C11(H11), C22(H22), C23(H23), C9(H9), C10(H10)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C1(H1A,H1B,H1C), C30(H30A,H30B,H30C), C15(H15A,H15B,H15C), C27(H27A,H27B,H27C),
  C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Bi1 Bi 0.53511(2) 0.40017(2) 0.49292(2) 0.03639(11) Uani 1 1 d . . . A 1
Ga1 Ga 0.44816(6) 0.39452(5) 0.35624(4) 0.02456(16) Uani 1 1 d D . . . .
N1 N 0.5131(4) 0.2955(4) 0.3045(3) 0.0219(10) Uani 1 1 d . . . . .
N2 N 0.2966(4) 0.3424(4) 0.3338(3) 0.0227(10) Uani 1 1 d . . . B 1
C7 C 0.6288(5) 0.2745(4) 0.3222(3) 0.0237(12) Uani 1 1 d . . . . .
C4 C 0.2642(5) 0.2962(4) 0.2750(3) 0.0231(12) Uani 1 1 d . . . . .
C2 C 0.4528(5) 0.2572(4) 0.2488(3) 0.0219(12) Uani 1 1 d . . . . .
C19 C 0.2156(6) 0.3656(5) 0.3764(4) 0.0286(14) Uani 1 1 d . . . B 1
C20 C 0.1445(6) 0.4433(5) 0.3588(4) 0.0321(15) Uani 1 1 d . . . . .
C3 C 0.3367(5) 0.2638(4) 0.2320(3) 0.0235(12) Uani 1 1 d . . . . .
H3 H 0.304190 0.244252 0.186842 0.028 Uiso 1 1 calc R . . . .
C24 C 0.2091(6) 0.3101(5) 0.4345(4) 0.0288(14) Uani 1 1 d . . . . .
C21 C 0.0628(6) 0.4597(5) 0.3994(4) 0.0385(18) Uani 1 1 d . . . . .
H21 H 0.013197 0.510630 0.388444 0.046 Uiso 1 1 calc R . . . .
C8 C 0.6623(6) 0.1996(5) 0.3669(4) 0.0321(14) Uani 1 1 d . . . . .
C12 C 0.7051(6) 0.3314(5) 0.2956(4) 0.0292(14) Uani 1 1 d . . . . .
C6 C 0.1433(5) 0.2733(5) 0.2522(4) 0.0325(15) Uani 1 1 d . . . . .
H6A H 0.112961 0.246935 0.291132 0.049 Uiso 1 1 calc GR . . . .
H6B H 0.135625 0.227527 0.214425 0.049 Uiso 1 1 calc GR . . . .
H6C H 0.102869 0.330539 0.236096 0.049 Uiso 1 1 calc GR . . . .
C5 C 0.5085(6) 0.2010(5) 0.1996(3) 0.0276(13) Uani 1 1 d . . . . .
H5A H 0.556527 0.242134 0.177699 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.452326 0.173122 0.164010 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.552993 0.151240 0.225027 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.1573(6) 0.5094(5) 0.2990(4) 0.0331(15) Uani 1 1 d . . . . .
H28 H 0.202720 0.476719 0.268435 0.040 Uiso 1 1 calc R . . . .
C11 C 0.8187(6) 0.3121(5) 0.3175(4) 0.0315(14) Uani 1 1 d . . . . .
H11 H 0.872313 0.350353 0.301228 0.038 Uiso 1 1 calc R . . . .
C16 C 0.6708(6) 0.4102(5) 0.2447(4) 0.0328(15) Uani 1 1 d . . . . .
H16 H 0.588303 0.409563 0.232956 0.039 Uiso 1 1 calc R . . . .
C22 C 0.0531(7) 0.4029(6) 0.4553(5) 0.044(2) Uani 1 1 d . . . . .
H22 H -0.004072 0.414434 0.481391 0.053 Uiso 1 1 calc R . . . .
C25 C 0.2878(6) 0.2276(5) 0.4534(4) 0.0339(15) Uani 1 1 d . . . . .
H25 H 0.359702 0.244640 0.439029 0.041 Uiso 1 1 calc R . . . .
C13 C 0.5807(6) 0.1343(6) 0.3940(4) 0.0416(19) Uani 1 1 d . . . . .
H13 H 0.505110 0.161376 0.379835 0.050 Uiso 1 1 calc R . . . .
C23 C 0.1255(7) 0.3300(5) 0.4732(4) 0.0388(18) Uani 1 1 d . . . . .
H23 H 0.118870 0.292609 0.512327 0.047 Uiso 1 1 calc R . . . .
C17 C 0.7056(7) 0.5061(5) 0.2755(5) 0.046(2) Uani 1 1 d . . . . .
H17A H 0.677079 0.514198 0.318838 0.069 Uiso 1 1 calc GR . . . .
H17B H 0.675571 0.555249 0.242812 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.786492 0.510240 0.284527 0.069 Uiso 1 1 calc GR . . . .
C9 C 0.7766(6) 0.1831(6) 0.3864(4) 0.0408(18) Uani 1 1 d . . . . .
H9 H 0.801252 0.132745 0.416785 0.049 Uiso 1 1 calc R . . . .
C18 C 0.7163(8) 0.3956(6) 0.1777(5) 0.046(2) Uani 1 1 d . . . . .
H18A H 0.796947 0.402186 0.186853 0.069 Uiso 1 1 calc GR . . . .
H18B H 0.684501 0.442558 0.143677 0.069 Uiso 1 1 calc GR . . . .
H18C H 0.696640 0.332745 0.159654 0.069 Uiso 1 1 calc GR . . . .
C10 C 0.8534(6) 0.2392(6) 0.3618(4) 0.0379(16) Uani 1 1 d . . . . .
H10 H 0.930204 0.227476 0.375546 0.045 Uiso 1 1 calc R . . . .
C1 C 0.7046(7) 0.4441(7) 0.4710(5) 0.052(2) Uani 1 1 d . . . A 1
H1A H 0.739430 0.391004 0.451315 0.078 Uiso 1 1 calc GR . . A 1
H1B H 0.751157 0.463803 0.514136 0.078 Uiso 1 1 calc GR . . A 1
H1C H 0.696098 0.496279 0.438089 0.078 Uiso 1 1 calc GR . . A 1
C30 C 0.2179(7) 0.5981(5) 0.3264(5) 0.046(2) Uani 1 1 d . . . . .
H30A H 0.172346 0.633396 0.353977 0.069 Uiso 1 1 calc GR . . . .
H30B H 0.232012 0.636719 0.287490 0.069 Uiso 1 1 calc GR . . . .
H30C H 0.288291 0.581449 0.355274 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.6013(8) 0.1263(7) 0.4723(5) 0.050(2) Uani 1 1 d . . . . .
H15A H 0.672874 0.095846 0.487668 0.075 Uiso 1 1 calc GR . . . .
H15B H 0.542510 0.088791 0.487039 0.075 Uiso 1 1 calc GR . . . .
H15C H 0.601979 0.188959 0.492724 0.075 Uiso 1 1 calc GR . . . .
C27 C 0.2458(8) 0.1393(6) 0.4138(5) 0.047(2) Uani 1 1 d . . . . .
H27A H 0.172307 0.123425 0.423705 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.296833 0.087370 0.428162 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.241298 0.150227 0.364139 0.070 Uiso 1 1 calc GR . . . .
C26 C 0.3117(8) 0.2073(7) 0.5301(4) 0.052(2) Uani 1 1 d . . . . .
H26A H 0.328591 0.266030 0.555563 0.078 Uiso 1 1 calc GR . . . .
H26B H 0.375083 0.164830 0.540121 0.078 Uiso 1 1 calc GR . . . .
H26C H 0.246792 0.177968 0.544244 0.078 Uiso 1 1 calc GR . . . .
C29 C 0.0455(7) 0.5344(6) 0.2557(5) 0.048(2) Uani 1 1 d . . . . .
H29A H 0.003171 0.476902 0.243080 0.072 Uiso 1 1 calc GR . . . .
H29B H 0.057415 0.567051 0.213633 0.072 Uiso 1 1 calc GR . . . .
H29C H 0.004396 0.575109 0.282554 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.5809(10) 0.0383(7) 0.3610(5) 0.063(3) Uani 1 1 d . . . . .
H14A H 0.557652 0.043950 0.310926 0.095 Uiso 1 1 calc GR . . . .
H14B H 0.529633 -0.002918 0.380022 0.095 Uiso 1 1 calc GR . . . .
H14C H 0.655645 0.011888 0.370776 0.095 Uiso 1 1 calc GR . . . .
H H 0.442(4) 0.491(2) 0.323(3) 0.000(12) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Bi1 Bi1 3.0032(6) 3_666 ?
Bi1 Ga1 2.7171(8) . ?
Bi1 C1 2.281(8) . ?
Ga1 N1 1.983(5) . ?
Ga1 N2 1.982(5) . ?
Ga1 H 1.525(19) . ?
N1 C7 1.436(8) . ?
N1 C2 1.329(8) . ?
N2 C4 1.331(8) . ?
N2 C19 1.442(8) . ?
C7 C8 1.400(9) . ?
C7 C12 1.404(9) . ?
C4 C3 1.404(8) . ?
C4 C6 1.511(9) . ?
C2 C3 1.411(9) . ?
C2 C5 1.505(8) . ?
C19 C20 1.417(11) . ?
C19 C24 1.402(10) . ?
C20 C21 1.400(9) . ?
C20 C28 1.534(11) . ?
C3 H3 0.9500 . ?
C24 C25 1.529(11) . ?
C24 C23 1.403(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(13) . ?
C8 C13 1.527(10) . ?
C8 C9 1.410(10) . ?
C12 C11 1.415(10) . ?
C12 C16 1.517(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C30 1.520(10) . ?
C28 C29 1.530(11) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(11) . ?
C16 H16 1.0000 . ?
C16 C17 1.528(11) . ?
C16 C18 1.525(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(12) . ?
C25 H25 1.0000 . ?
C25 C27 1.525(10) . ?
C25 C26 1.511(11) . ?
C13 H13 1.0000 . ?
C13 C15 1.520(12) . ?
C13 C14 1.515(14) . ?
C23 H23 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.384(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10 H10 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
Ga1 Bi1 Bi1 92.77(2) . 3_666 ?
C1 Bi1 Bi1 92.4(3) . 3_666 ?
C1 Bi1 Ga1 92.4(2) . . ?
Bi1 Ga1 H 112(2) . . ?
N1 Ga1 Bi1 113.71(15) . . ?
N1 Ga1 H 115(2) . . ?
N2 Ga1 Bi1 115.41(15) . . ?
N2 Ga1 N1 93.5(2) . . ?
N2 Ga1 H 105(2) . . ?
C7 N1 Ga1 119.4(4) . . ?
C2 N1 Ga1 119.9(4) . . ?
C2 N1 C7 120.3(5) . . ?
C4 N2 Ga1 120.8(4) . . ?
C4 N2 C19 118.8(5) . . ?
C19 N2 Ga1 119.8(4) . . ?
C8 C7 N1 119.1(6) . . ?
C8 C7 C12 122.0(6) . . ?
C12 C7 N1 118.9(6) . . ?
N2 C4 C3 123.9(6) . . ?
N2 C4 C6 120.0(6) . . ?
C3 C4 C6 116.1(5) . . ?
N1 C2 C3 124.5(5) . . ?
N1 C2 C5 119.8(6) . . ?
C3 C2 C5 115.7(5) . . ?
C20 C19 N2 119.6(6) . . ?
C24 C19 N2 118.8(6) . . ?
C24 C19 C20 121.6(6) . . ?
C19 C20 C28 122.0(6) . . ?
C21 C20 C19 117.5(7) . . ?
C21 C20 C28 120.5(7) . . ?
C4 C3 C2 126.7(6) . . ?
C4 C3 H3 116.7 . . ?
C2 C3 H3 116.7 . . ?
C19 C24 C25 120.9(6) . . ?
C19 C24 C23 118.2(7) . . ?
C23 C24 C25 120.9(7) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(8) . . ?
C22 C21 H21 119.4 . . ?
C7 C8 C13 122.9(6) . . ?
C7 C8 C9 118.2(6) . . ?
C9 C8 C13 118.9(6) . . ?
C7 C12 C11 117.3(6) . . ?
C7 C12 C16 123.0(6) . . ?
C11 C12 C16 119.6(6) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C20 C28 H28 108.2 . . ?
C30 C28 C20 110.4(7) . . ?
C30 C28 H28 108.2 . . ?
C30 C28 C29 110.0(7) . . ?
C29 C28 C20 111.8(6) . . ?
C29 C28 H28 108.2 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.5(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C16 H16 107.7 . . ?
C12 C16 C17 112.0(7) . . ?
C12 C16 C18 111.5(6) . . ?
C17 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C18 C16 C17 110.2(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.7 . . ?
C24 C25 H25 107.2 . . ?
C27 C25 C24 111.5(7) . . ?
C27 C25 H25 107.2 . . ?
C26 C25 C24 113.5(7) . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C27 110.0(7) . . ?
C8 C13 H13 107.4 . . ?
C15 C13 C8 113.0(7) . . ?
C15 C13 H13 107.4 . . ?
C14 C13 C8 110.8(7) . . ?
C14 C13 H13 107.4 . . ?
C14 C13 C15 110.6(7) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 120.9(7) . . ?
C22 C23 H23 119.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(7) . . ?
C10 C9 H9 119.6 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
Bi1 C1 H1A 109.5 . . ?
Bi1 C1 H1B 109.5 . . ?
Bi1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 288.1 62.0 None
2 0.000 0.500 0.000 288.1 62.0 ?

_olex2_submission_special_instructions 'No special instructions were received'

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-3
_database_code_depnum_ccdc_archive 'CCDC 2125094'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6

# start Validation Reply Form
_vrf_PLAT112_compound-3          
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         B         96 %Fit  
RESPONSE: This has been thoroughly checked! 
It is only a pseudo symmetry (pseudo b-centration). 
This centration is contradicted by numerous weak reflexes.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H85 Bi Cl2 Ga2 N4'
_chemical_formula_sum            'C59 H85 Bi Cl2 Ga2 N4'
_chemical_formula_weight         1269.62
_chemical_melting_point          ?
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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9815(6)
_cell_length_b                   19.7185(8)
_cell_length_c                   25.2053(12)
_cell_angle_alpha                97.837(2)
_cell_angle_beta                 93.446(2)
_cell_angle_gamma                96.306(2)
_cell_volume                     5846.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    4.048
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1117 before and 0.0652 after correction. The Ratio of minimum to maximum transmission is 0.8477. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0505
_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       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            226883
_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         28.473
_diffrn_reflns_theta_min         1.901
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 Quest'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22472
_reflns_number_total             29466
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1314
_refine_ls_number_reflns         29466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Bi2(0.95) Bi1(0.95) C15(0.65) H15(0.65) C16(0.65) H16A(0.65)
 H16B(0.65) H16C(0.65) C17(0.65) H17A(0.65) H17B(0.65) H17C(0.65) C15'(0.35)
 H15'(0.35) C17'(0.35) H17D(0.35) H17E(0.35) H17F(0.35) C16'(0.35) H16D(0.35)
 H16E(0.35) H16F(0.35) Bi2'(0.05) Bi1'(0.05)
3.a Ternary CH refined with riding coordinates:
 C56(H56), C74(H74), C24(H24), C112(H112), C44(H44), C27(H27), C100(H100),
 C83(H83), C71(H71), C53(H53), C41(H41), C115(H115), C12(H12), C86(H86),
 C103(H103), C15(H15), C15'(H15')
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C61(H61), C39(H39), C38(H38), C79(H79), C90(H90), C69(H69),
 C108(H108), C49(H49), C50(H50), C20(H20), C37(H37), C98(H98), C51(H51),
 C109(H109), C67(H67), C2(H2), C96(H96), C110(H110), C68(H68), C97(H97),
 C22(H22), C9(H9), C21(H21), C81(H81), C10(H10), C8(H8), C80(H80)
3.c Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C93(H93A,H93B,H93C), C34(H34A,H34B,H34C), C33(H33A,H33B,
 H33C), C59(H59A,H59B,H59C), C64(H64A,H64B,H64C), C117(H11A,H11B,H11C),
 C45(H45A,H45B,H45C), C118(H11D,H11E,H11F), C92(H92A,H92B,H92C), C84(H84A,H84B,
 H84C), C116(H11G,H11H,H11I), C58(H58A,H58B,H58C), C5(H5A,H5B,H5C), C75(H75A,
 H75B,H75C), C25(H25A,H25B,H25C), C46(H46A,H46B,H46C), C57(H57A,H57B,H57C),
 C26(H26A,H26B,H26C), C113(H11J,H11K,H11L), C29(H29A,H29B,H29C), C114(H11M,H11N,
 H11O), C101(H10A,H10B,H10C), C43(H43A,H43B,H43C), C76(H76A,H76B,H76C), C4(H4A,
 H4B,H4C), C28(H28A,H28B,H28C), C85(H85A,H85B,H85C), C72(H72A,H72B,H72C),
 C54(H54A,H54B,H54C), C102(H10D,H10E,H10F), C42(H42A,H42B,H42C), C55(H55A,H55B,
 H55C), C13(H13A,H13B,H13C), C105(H10G,H10H,H10I), C104(H10J,H10K,H10L),
 C14(H14A,H14B,H14C), C73(H73A,H73B,H73C), C87(H87A,H87B,H87C), C88(H88A,H88B,
 H88C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C17'(H17D,H17E,H17F),
 C16'(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Bi2 Bi 0.60999(2) 0.23975(2) 0.10075(2) 0.01760(4) Uani 0.95 1 d . . P A 1
Bi1 Bi -0.08418(2) 0.75000(2) 0.40097(2) 0.01518(3) Uani 0.95 1 d . . P B 1
Ga2 Ga -0.30414(2) 0.73741(2) 0.41670(2) 0.01165(6) Uani 1 1 d . . . . .
Ga4 Ga 0.60316(2) 0.29417(2) 0.20354(2) 0.01239(6) Uani 1 1 d . . . . .
Ga3 Ga 0.82903(2) 0.25464(2) 0.08494(2) 0.01443(6) Uani 1 1 d . . . . .
Ga1 Ga -0.07890(2) 0.70794(2) 0.29533(2) 0.01583(7) Uani 1 1 d . . . . .
Cl3 Cl 0.96382(6) 0.27574(3) 0.15106(3) 0.02159(14) Uani 1 1 d . . . . .
Cl2 Cl -0.43603(6) 0.72539(3) 0.34985(3) 0.02082(14) Uani 1 1 d . . . . .
Cl4 Cl 0.70607(5) 0.39355(3) 0.23426(3) 0.02151(14) Uani 1 1 d . . . . .
Cl1 Cl -0.18466(6) 0.61190(3) 0.25842(3) 0.02780(16) Uani 1 1 d . . . . .
N8 N 0.44956(17) 0.32058(10) 0.20772(8) 0.0138(4) Uani 1 1 d . . . . .
N3 N -0.35704(16) 0.66308(10) 0.45760(8) 0.0125(4) Uani 1 1 d . . . . .
N1 N 0.07434(18) 0.68102(10) 0.29036(8) 0.0170(5) Uani 1 1 d . . . . .
N4 N -0.34777(17) 0.81191(10) 0.46822(8) 0.0138(4) Uani 1 1 d . . . . .
N6 N 0.87619(17) 0.32492(10) 0.03934(8) 0.0162(5) Uani 1 1 d . . . . .
N5 N 0.87510(17) 0.17679(10) 0.03733(8) 0.0160(5) Uani 1 1 d . . . . .
N7 N 0.59889(17) 0.24482(10) 0.26613(8) 0.0139(4) Uani 1 1 d . . . . .
N2 N -0.0707(2) 0.76229(10) 0.23570(8) 0.0247(6) Uani 1 1 d . . . . .
C91 C 0.4078(2) 0.33320(12) 0.25485(10) 0.0181(6) Uani 1 1 d . . . . .
C106 C 0.3871(2) 0.33093(13) 0.15918(10) 0.0169(6) Uani 1 1 d . . . . .
C30 C -0.4431(2) 0.67137(12) 0.48823(10) 0.0143(5) Uani 1 1 d . . . . .
C63 C 1.0212(2) 0.12708(13) -0.01488(10) 0.0220(6) Uani 1 1 d . . . . .
H63A H 1.047508 0.102224 0.013674 0.033 Uiso 1 1 calc GR . . . .
H63B H 1.085398 0.143457 -0.033986 0.033 Uiso 1 1 calc GR . . . .
H63C H 0.966715 0.096082 -0.040108 0.033 Uiso 1 1 calc GR . . . .
C32 C -0.4382(2) 0.80029(12) 0.49522(10) 0.0162(5) Uani 1 1 d . . . . .
C62 C 0.9624(2) 0.31519(13) 0.00896(10) 0.0162(5) Uani 1 1 d . . . . .
C77 C 0.8310(2) 0.39025(13) 0.04305(11) 0.0186(6) Uani 1 1 d . . . . .
C52 C -0.3159(2) 0.92891(12) 0.44247(11) 0.0183(6) Uani 1 1 d . . . . .
C31 C -0.4863(2) 0.73426(12) 0.50095(9) 0.0141(5) Uani 1 1 d . . . . .
H31 H -0.557837 0.731586 0.515392 0.017 Uiso 1 1 calc R . . . .
C18 C 0.1346(2) 0.66619(13) 0.33748(11) 0.0188(6) Uani 1 1 d . . . . .
C61 C 1.0090(2) 0.25249(13) -0.00045(10) 0.0166(5) Uani 1 1 d . . . . .
H61 H 1.079734 0.254855 -0.015651 0.020 Uiso 1 1 calc R . . . .
C93 C 0.3034(2) 0.36916(13) 0.26010(11) 0.0241(6) Uani 1 1 d . . . . .
H93A H 0.323681 0.418948 0.261631 0.036 Uiso 1 1 calc GR . . . .
H93B H 0.268897 0.359869 0.293047 0.036 Uiso 1 1 calc GR . . . .
H93C H 0.249757 0.352038 0.229015 0.036 Uiso 1 1 calc GR . . . .
C40 C -0.3727(2) 0.54284(12) 0.41257(10) 0.0145(5) Uani 1 1 d . . . . .
C65 C 0.8187(2) 0.10763(13) 0.03396(11) 0.0200(6) Uani 1 1 d . . . . .
C56 C -0.4077(2) 0.91179(13) 0.39736(11) 0.0202(6) Uani 1 1 d . . . . .
H56 H -0.452879 0.867743 0.402492 0.024 Uiso 1 1 calc R . . . .
C35 C -0.3158(2) 0.59616(12) 0.45037(10) 0.0140(5) Uani 1 1 d . . . . .
C19 C 0.1181(2) 0.60066(13) 0.35313(10) 0.0189(6) Uani 1 1 d . . . . .
C60 C 0.9655(2) 0.18805(13) 0.00950(10) 0.0162(5) Uani 1 1 d . . . . .
C39 C -0.3321(2) 0.47818(13) 0.40806(11) 0.0196(6) Uani 1 1 d . . . . .
H39 H -0.368025 0.441490 0.382220 0.024 Uiso 1 1 calc R . . . .
C34 C -0.4917(2) 0.86063(12) 0.52246(10) 0.0206(6) Uani 1 1 d . . . . .
H34A H -0.436666 0.889019 0.549053 0.031 Uiso 1 1 calc GR . . . .
H34B H -0.557045 0.843386 0.540412 0.031 Uiso 1 1 calc GR . . . .
H34C H -0.515843 0.888512 0.495520 0.031 Uiso 1 1 calc GR . . . .
C33 C -0.4969(2) 0.61142(12) 0.51257(10) 0.0187(6) Uani 1 1 d . . . . .
H33A H -0.546887 0.580689 0.485136 0.028 Uiso 1 1 calc GR . . . .
H33B H -0.540616 0.628533 0.542127 0.028 Uiso 1 1 calc GR . . . .
H33C H -0.438208 0.586017 0.526303 0.028 Uiso 1 1 calc GR . . . .
C74 C 0.9411(2) 0.08774(13) 0.11600(11) 0.0227(6) Uani 1 1 d . . . . .
H74 H 0.984238 0.131122 0.108090 0.027 Uiso 1 1 calc R . . . .
C94 C 0.6611(2) 0.18769(12) 0.27528(9) 0.0146(5) Uani 1 1 d . . . . .
C70 C 0.8491(2) 0.06483(13) 0.07145(11) 0.0213(6) Uani 1 1 d . . . . .
C24 C 0.0399(2) 0.54177(13) 0.32184(11) 0.0194(6) Uani 1 1 d . . . . .
H24 H 0.013361 0.556534 0.287297 0.023 Uiso 1 1 calc R . . . .
C23 C 0.2054(2) 0.72059(14) 0.36884(11) 0.0230(6) Uani 1 1 d . . . . .
C59 C -0.0642(2) 0.86518(13) 0.39417(12) 0.0292(7) Uani 1 1 d . . . B 1
H59A H -0.116524 0.873796 0.365124 0.044 Uiso 1 1 calc GR . . B 1
H59B H 0.013252 0.879708 0.386367 0.044 Uiso 1 1 calc GR . . B 1
H59C H -0.080701 0.891376 0.428123 0.044 Uiso 1 1 calc GR . . B 1
C112 C 0.4713(2) 0.45792(12) 0.17164(10) 0.0183(6) Uani 1 1 d . . . . .
H112 H 0.500246 0.446024 0.206828 0.022 Uiso 1 1 calc R . . . .
C89 C 0.5385(2) 0.26920(12) 0.30627(10) 0.0174(6) Uani 1 1 d . . . . .
C3 C 0.1156(2) 0.67032(13) 0.24251(11) 0.0240(6) Uani 1 1 d . . . . .
C38 C -0.2409(2) 0.46716(13) 0.44051(11) 0.0205(6) Uani 1 1 d . . . . .
H38 H -0.215980 0.422798 0.437652 0.025 Uiso 1 1 calc R . . . .
C79 C 0.8380(2) 0.50989(14) 0.07918(12) 0.0272(7) Uani 1 1 d . . . . .
H79 H 0.872152 0.549200 0.103012 0.033 Uiso 1 1 calc R . . . .
C107 C 0.3982(2) 0.39517(13) 0.14144(11) 0.0188(6) Uani 1 1 d . . . . .
C48 C -0.2001(2) 0.89704(13) 0.51688(11) 0.0204(6) Uani 1 1 d . . . . .
C47 C -0.2880(2) 0.88060(12) 0.47611(10) 0.0168(6) Uani 1 1 d . . . . .
C64 C 1.0129(2) 0.37309(13) -0.01846(11) 0.0216(6) Uani 1 1 d . . . . .
H64A H 0.952598 0.395850 -0.033884 0.032 Uiso 1 1 calc GR . . . .
H64B H 1.057711 0.354589 -0.047128 0.032 Uiso 1 1 calc GR . . . .
H64C H 1.061446 0.406557 0.007747 0.032 Uiso 1 1 calc GR . . . .
C66 C 0.7325(2) 0.08504(14) -0.00672(11) 0.0242(6) Uani 1 1 d . . . . .
C117 C 0.2267(2) 0.19483(14) 0.18971(12) 0.0293(7) Uani 1 1 d . . . . .
H11A H 0.247259 0.230018 0.221188 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.225361 0.148910 0.200602 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.152003 0.200327 0.173981 0.044 Uiso 1 1 calc GR . . . .
C99 C 0.6018(2) 0.12142(13) 0.27047(10) 0.0174(6) Uani 1 1 d . . . . .
C90 C 0.4579(2) 0.31363(12) 0.30192(10) 0.0174(6) Uani 1 1 d . . . . .
H90 H 0.432705 0.333672 0.334843 0.021 Uiso 1 1 calc R . . . .
C36 C -0.2204(2) 0.58629(13) 0.48241(10) 0.0173(6) Uani 1 1 d . . . . .
C44 C -0.4738(2) 0.55184(12) 0.37638(10) 0.0185(6) Uani 1 1 d . . . . .
H44 H -0.494901 0.599161 0.387222 0.022 Uiso 1 1 calc R . . . .
C111 C 0.3208(2) 0.27299(13) 0.12923(11) 0.0217(6) Uani 1 1 d . . . . .
C27 C 0.2164(2) 0.79288(14) 0.35360(13) 0.0298(7) Uani 1 1 d . . . . .
H27 H 0.141810 0.799449 0.336257 0.036 Uiso 1 1 calc R . . . .
C69 C 0.7897(2) -0.00064(13) 0.06757(12) 0.0279(7) Uani 1 1 d . . . . .
H69 H 0.807624 -0.030074 0.092899 0.033 Uiso 1 1 calc R . . . .
C108 C 0.3402(2) 0.40087(14) 0.09263(11) 0.0250(6) Uani 1 1 d . . . . .
H108 H 0.346792 0.443901 0.079420 0.030 Uiso 1 1 calc R . . . .
C49 C -0.1429(2) 0.96336(13) 0.52494(11) 0.0247(6) Uani 1 1 d . . . . .
H49 H -0.084784 0.975774 0.553056 0.030 Uiso 1 1 calc R . . . .
C100 C 0.8462(2) 0.26945(13) 0.29218(11) 0.0189(6) Uani 1 1 d . . . . .
H100 H 0.820731 0.288133 0.259138 0.023 Uiso 1 1 calc R . . . .
C50 C -0.1694(2) 1.01140(13) 0.49259(12) 0.0270(7) Uani 1 1 d . . . . .
H50 H -0.129222 1.056397 0.498405 0.032 Uiso 1 1 calc R . . . .
C20 C 0.1744(2) 0.59078(15) 0.40138(11) 0.0268(7) Uani 1 1 d . . . . .
H20 H 0.163928 0.546924 0.413166 0.032 Uiso 1 1 calc R . . . .
C45 C -0.4453(3) 0.54603(15) 0.31801(11) 0.0334(8) Uani 1 1 d . . . . .
H45A H -0.379065 0.578713 0.314911 0.050 Uiso 1 1 calc GR . . . .
H45B H -0.509335 0.556608 0.295803 0.050 Uiso 1 1 calc GR . . . .
H45C H -0.429239 0.499017 0.305723 0.050 Uiso 1 1 calc GR . . . .
C7 C -0.0817(2) 0.88660(13) 0.24250(10) 0.0217(6) Uani 1 1 d . . . . .
C83 C 0.9911(2) 0.44595(13) 0.11309(11) 0.0210(6) Uani 1 1 d . . . . .
H83 H 1.017373 0.399649 0.104049 0.025 Uiso 1 1 calc R . . . .
C78 C 0.8852(2) 0.44765(13) 0.07775(11) 0.0205(6) Uani 1 1 d . . . . .
C37 C -0.1860(2) 0.52055(13) 0.47714(11) 0.0204(6) Uani 1 1 d . . . . .
H37 H -0.123281 0.512350 0.499261 0.024 Uiso 1 1 calc R . . . .
C6 C -0.1359(3) 0.81919(13) 0.22900(10) 0.0253(7) Uani 1 1 d . . . . .
C118 C 0.5954(2) 0.12808(13) 0.11754(12) 0.0314(7) Uani 1 1 d . . . A 1
H11D H 0.649476 0.124291 0.147438 0.047 Uiso 1 1 calc GR . . A 1
H11E H 0.611611 0.097890 0.085423 0.047 Uiso 1 1 calc GR . . A 1
H11F H 0.518878 0.114240 0.126960 0.047 Uiso 1 1 calc GR . . A 1
C92 C 0.5577(3) 0.24798(14) 0.36125(10) 0.0259(7) Uani 1 1 d . . . . .
H92A H 0.567643 0.198917 0.357341 0.039 Uiso 1 1 calc GR . . . .
H92B H 0.492590 0.256039 0.381949 0.039 Uiso 1 1 calc GR . . . .
H92C H 0.625447 0.275241 0.380068 0.039 Uiso 1 1 calc GR . . . .
C84 C 0.9671(3) 0.45516(14) 0.17254(11) 0.0327(7) Uani 1 1 d . . . . .
H84A H 0.947546 0.501802 0.183174 0.049 Uiso 1 1 calc GR . . . .
H84B H 1.034259 0.448261 0.194395 0.049 Uiso 1 1 calc GR . . . .
H84C H 0.904216 0.421300 0.178060 0.049 Uiso 1 1 calc GR . . . .
C116 C 0.2894(2) 0.14335(13) 0.10194(12) 0.0303(7) Uani 1 1 d . . . . .
H11G H 0.299597 0.099927 0.115406 0.045 Uiso 1 1 calc GR . . . .
H11H H 0.341525 0.150394 0.074119 0.045 Uiso 1 1 calc GR . . . .
H11I H 0.211796 0.141443 0.086661 0.045 Uiso 1 1 calc GR . . . .
C58 C -0.3570(2) 0.89992(13) 0.34302(11) 0.0243(6) Uani 1 1 d . . . . .
H58A H -0.309648 0.941807 0.337591 0.036 Uiso 1 1 calc GR . . . .
H58B H -0.417786 0.888757 0.314294 0.036 Uiso 1 1 calc GR . . . .
H58C H -0.311275 0.861613 0.342382 0.036 Uiso 1 1 calc GR . . . .
C95 C 0.7769(2) 0.20006(12) 0.29181(10) 0.0165(6) Uani 1 1 d . . . . .
C5 C 0.2165(3) 0.63145(14) 0.23574(13) 0.0354(8) Uani 1 1 d . . . . .
H5A H 0.273189 0.648156 0.265658 0.053 Uiso 1 1 calc GR . . . .
H5B H 0.248489 0.638771 0.201811 0.053 Uiso 1 1 calc GR . . . .
H5C H 0.193335 0.582134 0.235351 0.053 Uiso 1 1 calc GR . . . .
C98 C 0.6568(2) 0.06926(13) 0.28794(11) 0.0211(6) Uani 1 1 d . . . . .
H98 H 0.617527 0.024288 0.285614 0.025 Uiso 1 1 calc R . . . .
C51 C -0.2539(2) 0.99414(13) 0.45191(11) 0.0245(6) Uani 1 1 d . . . . .
H51 H -0.270475 1.027530 0.429686 0.029 Uiso 1 1 calc R . . . .
C75 C 1.0236(2) 0.03434(13) 0.11901(12) 0.0296(7) Uani 1 1 d . . . . .
H75A H 0.983508 -0.008658 0.127093 0.044 Uiso 1 1 calc GR . . . .
H75B H 1.083392 0.051788 0.147371 0.044 Uiso 1 1 calc GR . . . .
H75C H 1.056718 0.025623 0.084479 0.044 Uiso 1 1 calc GR . . . .
C109 C 0.2741(3) 0.34548(15) 0.06356(12) 0.0317(7) Uani 1 1 d . . . . .
H109 H 0.235169 0.350523 0.030625 0.038 Uiso 1 1 calc R . . . .
C25 C 0.0996(3) 0.47667(13) 0.30820(12) 0.0301(7) Uani 1 1 d . . . . .
H25A H 0.165086 0.487859 0.288146 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.047161 0.440496 0.286297 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.124295 0.460369 0.341504 0.045 Uiso 1 1 calc GR . . . .
C46 C -0.5763(2) 0.49954(13) 0.38137(12) 0.0280(7) Uani 1 1 d . . . . .
H46A H -0.558152 0.452726 0.370084 0.042 Uiso 1 1 calc GR . . . .
H46B H -0.640370 0.508567 0.358417 0.042 Uiso 1 1 calc GR . . . .
H46C H -0.595735 0.504002 0.418807 0.042 Uiso 1 1 calc GR . . . .
C57 C -0.4879(2) 0.96731(13) 0.39755(12) 0.0290(7) Uani 1 1 d . . . . .
H57A H -0.518196 0.975163 0.432842 0.044 Uiso 1 1 calc GR . . . .
H57B H -0.549986 0.951928 0.369922 0.044 Uiso 1 1 calc GR . . . .
H57C H -0.446863 1.010297 0.390005 0.044 Uiso 1 1 calc GR . . . .
C26 C -0.0630(2) 0.52388(14) 0.35216(12) 0.0286(7) Uani 1 1 d . . . . .
H26A H -0.039159 0.508337 0.385907 0.043 Uiso 1 1 calc GR . . . .
H26B H -0.113925 0.487020 0.330119 0.043 Uiso 1 1 calc GR . . . .
H26C H -0.102244 0.564765 0.359954 0.043 Uiso 1 1 calc GR . . . .
C82 C 0.7316(2) 0.39418(14) 0.01138(11) 0.0236(6) Uani 1 1 d . . . . .
C71 C 0.6985(2) 0.13083(15) -0.04779(11) 0.0293(7) Uani 1 1 d . . . . .
H71 H 0.733586 0.178991 -0.034431 0.035 Uiso 1 1 calc R . . . .
C67 C 0.6760(2) 0.01825(14) -0.00915(12) 0.0306(7) Uani 1 1 d . . . . .
H67 H 0.617257 0.001840 -0.036364 0.037 Uiso 1 1 calc R . . . .
C2 C 0.0679(3) 0.69427(13) 0.19727(11) 0.0320(8) Uani 1 1 d . . . . .
H2 H 0.091879 0.675665 0.163662 0.038 Uiso 1 1 calc R . . . .
C53 C -0.1678(2) 0.84457(14) 0.55200(11) 0.0241(6) Uani 1 1 d . . . . .
H53 H -0.200635 0.797994 0.533348 0.029 Uiso 1 1 calc R . . . .
C1 C -0.0096(3) 0.74149(14) 0.19514(11) 0.0312(8) Uani 1 1 d . . . . .
C113 C 0.5715(2) 0.47838(15) 0.14063(12) 0.0289(7) Uani 1 1 d . . . . .
H11J H 0.614724 0.439162 0.133411 0.043 Uiso 1 1 calc GR . . . .
H11K H 0.619645 0.517204 0.161907 0.043 Uiso 1 1 calc GR . . . .
H11L H 0.544762 0.491974 0.106556 0.043 Uiso 1 1 calc GR . . . .
C96 C 0.8284(2) 0.14572(13) 0.30883(10) 0.0207(6) Uani 1 1 d . . . . .
H96 H 0.906058 0.152792 0.320702 0.025 Uiso 1 1 calc R . . . .
C110 C 0.2638(3) 0.28252(14) 0.08189(12) 0.0311(7) Uani 1 1 d . . . . .
H110 H 0.216587 0.244849 0.061595 0.037 Uiso 1 1 calc R . . . .
C41 C -0.1569(2) 0.64461(13) 0.52225(10) 0.0206(6) Uani 1 1 d . . . . .
H41 H -0.164992 0.688550 0.507524 0.025 Uiso 1 1 calc R . . . .
C68 C 0.7051(3) -0.02336(14) 0.02742(13) 0.0320(7) Uani 1 1 d . . . . .
H68 H 0.666480 -0.068514 0.025133 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3041(3) 0.80254(15) 0.31218(14) 0.0403(8) Uani 1 1 d . . . . .
H29A H 0.378387 0.795693 0.327591 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.306672 0.849257 0.302748 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.283063 0.768818 0.279853 0.060 Uiso 1 1 calc GR . . . .
C115 C 0.3134(2) 0.20299(13) 0.14808(11) 0.0234(6) Uani 1 1 d . . . . .
H115 H 0.388716 0.199053 0.166025 0.028 Uiso 1 1 calc R . . . .
C114 C 0.4024(3) 0.51951(13) 0.18298(11) 0.0290(7) Uani 1 1 d . . . . .
H11M H 0.375344 0.532909 0.148889 0.043 Uiso 1 1 calc GR . . . .
H11N H 0.450315 0.558529 0.204164 0.043 Uiso 1 1 calc GR . . . .
H11O H 0.337995 0.506146 0.203059 0.043 Uiso 1 1 calc GR . . . .
C97 C 0.7675(2) 0.08145(13) 0.30863(11) 0.0232(6) Uani 1 1 d . . . . .
H97 H 0.802209 0.045958 0.322738 0.028 Uiso 1 1 calc R . . . .
C12 C 0.0375(3) 0.90339(14) 0.26891(12) 0.0287(7) Uani 1 1 d . . . . .
H12 H 0.051056 0.865870 0.290646 0.034 Uiso 1 1 calc R . . . .
C101 C 0.9728(2) 0.26465(14) 0.29034(11) 0.0247(6) Uani 1 1 d . . . . .
H10A H 1.002955 0.253410 0.324663 0.037 Uiso 1 1 calc GR . . . .
H10B H 1.011188 0.308960 0.283892 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.985269 0.228523 0.261275 0.037 Uiso 1 1 calc GR . . . .
C43 C -0.2077(3) 0.65040(15) 0.57685(11) 0.0323(7) Uani 1 1 d . . . . .
H43A H -0.283919 0.663666 0.572858 0.048 Uiso 1 1 calc GR . . . .
H43B H -0.160727 0.685421 0.602476 0.048 Uiso 1 1 calc GR . . . .
H43C H -0.211063 0.605812 0.590117 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.2603(2) 0.70757(15) 0.41555(13) 0.0352(8) Uani 1 1 d . . . . .
H22 H 0.309733 0.743386 0.436747 0.042 Uiso 1 1 calc R . . . .
C76 C 0.8906(3) 0.10416(13) 0.17019(11) 0.0287(7) Uani 1 1 d . . . . .
H76A H 0.844737 0.142168 0.168761 0.043 Uiso 1 1 calc GR . . . .
H76B H 0.951482 0.117526 0.198681 0.043 Uiso 1 1 calc GR . . . .
H76C H 0.843364 0.063279 0.177691 0.043 Uiso 1 1 calc GR . . . .
C9 C -0.2482(3) 0.92772(14) 0.20614(12) 0.0276(7) Uani 1 1 d . . . . .
H9 H -0.285552 0.964971 0.196731 0.033 Uiso 1 1 calc R . . . .
C21 C 0.2445(3) 0.64349(16) 0.43190(13) 0.0387(8) Uani 1 1 d . . . . .
H21 H 0.282230 0.635734 0.464373 0.046 Uiso 1 1 calc R . . . .
C81 C 0.6910(2) 0.45845(14) 0.01359(12) 0.0283(7) Uani 1 1 d . . . . .
H81 H 0.625641 0.462827 -0.008390 0.034 Uiso 1 1 calc R . . . .
C4 C -0.0250(3) 0.76928(15) 0.14241(11) 0.0419(9) Uani 1 1 d . . . . .
H4A H -0.097089 0.748392 0.123575 0.063 Uiso 1 1 calc GR . . . .
H4B H 0.036524 0.757986 0.120108 0.063 Uiso 1 1 calc GR . . . .
H4C H -0.024362 0.819447 0.149404 0.063 Uiso 1 1 calc GR . . . .
C86 C 0.6712(2) 0.33195(15) -0.02555(11) 0.0259(6) Uani 1 1 d . . . . .
H86 H 0.685722 0.290039 -0.009153 0.031 Uiso 1 1 calc R . . . .
C28 C 0.2431(3) 0.84957(15) 0.40191(13) 0.0397(8) Uani 1 1 d . . . . .
H28A H 0.191166 0.841209 0.429529 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.234693 0.894454 0.390569 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.320697 0.849380 0.416595 0.060 Uiso 1 1 calc GR . . . .
C85 C 1.0866(2) 0.50077(13) 0.10445(12) 0.0280(7) Uani 1 1 d . . . . .
H85A H 1.100886 0.495936 0.066315 0.042 Uiso 1 1 calc GR . . . .
H85B H 1.155038 0.494676 0.125729 0.042 Uiso 1 1 calc GR . . . .
H85C H 1.065060 0.546764 0.115776 0.042 Uiso 1 1 calc GR . . . .
C10 C -0.3021(3) 0.86194(14) 0.19587(12) 0.0348(8) Uani 1 1 d . . . . .
H10 H -0.377509 0.854207 0.180407 0.042 Uiso 1 1 calc R . . . .
C72 C 0.7437(3) 0.10857(18) -0.10218(12) 0.0463(9) Uani 1 1 d . . . . .
H72A H 0.825865 0.110302 -0.097718 0.069 Uiso 1 1 calc GR . . . .
H72B H 0.723638 0.139756 -0.127379 0.069 Uiso 1 1 calc GR . . . .
H72C H 0.710652 0.061394 -0.116253 0.069 Uiso 1 1 calc GR . . . .
C54 C -0.0406(2) 0.84371(15) 0.56008(12) 0.0333(7) Uani 1 1 d . . . . .
H54A H -0.009758 0.833985 0.525072 0.050 Uiso 1 1 calc GR . . . .
H54B H -0.024814 0.807876 0.581900 0.050 Uiso 1 1 calc GR . . . .
H54C H -0.005623 0.888713 0.578443 0.050 Uiso 1 1 calc GR . . . .
C102 C 0.8267(2) 0.32164(14) 0.34061(11) 0.0282(7) Uani 1 1 d . . . . .
H10D H 0.748959 0.332606 0.337627 0.042 Uiso 1 1 calc GR . . . .
H10E H 0.878724 0.363823 0.341455 0.042 Uiso 1 1 calc GR . . . .
H10F H 0.839990 0.301876 0.373730 0.042 Uiso 1 1 calc GR . . . .
C103 C 0.4797(2) 0.10430(13) 0.24725(11) 0.0237(6) Uani 1 1 d . . . . .
H103 H 0.463620 0.140121 0.224262 0.028 Uiso 1 1 calc R . . . .
C42 C -0.0310(2) 0.63856(16) 0.52934(13) 0.0368(8) Uani 1 1 d . . . . .
H42A H -0.019004 0.601184 0.550219 0.055 Uiso 1 1 calc GR . . . .
H42B H 0.008524 0.682057 0.548335 0.055 Uiso 1 1 calc GR . . . .
H42C H -0.001626 0.628544 0.494008 0.055 Uiso 1 1 calc GR . . . .
C8 C -0.1400(3) 0.94023(14) 0.23007(12) 0.0290(7) Uani 1 1 d . . . . .
H8 H -0.104699 0.986355 0.238213 0.035 Uiso 1 1 calc R . . . .
C80 C 0.7441(2) 0.51535(14) 0.04710(12) 0.0293(7) Uani 1 1 d . . . . .
H80 H 0.715417 0.558501 0.047948 0.035 Uiso 1 1 calc R . . . .
C55 C -0.2176(3) 0.85534(16) 0.60653(12) 0.0401(8) Uani 1 1 d . . . . .
H55A H -0.188274 0.901087 0.625621 0.060 Uiso 1 1 calc GR . . . .
H55B H -0.196665 0.819957 0.627758 0.060 Uiso 1 1 calc GR . . . .
H55C H -0.299839 0.851894 0.601149 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.1281(3) 0.90527(16) 0.22848(14) 0.0410(8) Uani 1 1 d . . . . .
H13A H 0.127795 0.859148 0.208217 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.202097 0.920107 0.247728 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.112164 0.937757 0.203638 0.061 Uiso 1 1 calc GR . . . .
C105 C 0.3950(3) 0.10579(16) 0.29059(13) 0.0383(8) Uani 1 1 d . . . . .
H10G H 0.416183 0.076688 0.317209 0.058 Uiso 1 1 calc GR . . . .
H10H H 0.319468 0.088379 0.273932 0.058 Uiso 1 1 calc GR . . . .
H10I H 0.395351 0.153259 0.308293 0.058 Uiso 1 1 calc GR . . . .
C11 C -0.2484(3) 0.80617(14) 0.20769(13) 0.0414(9) Uani 1 1 d . . . . .
C104 C 0.4590(3) 0.03461(14) 0.21191(13) 0.0350(8) Uani 1 1 d . . . . .
H10J H 0.515550 0.031892 0.185415 0.052 Uiso 1 1 calc GR . . . .
H10K H 0.383666 0.029058 0.193308 0.052 Uiso 1 1 calc GR . . . .
H10L H 0.464494 -0.002062 0.234223 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.0550(3) 0.97110(15) 0.30720(13) 0.0400(8) Uani 1 1 d . . . . .
H14A H 0.055468 1.009742 0.286501 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.127044 0.974535 0.328517 0.060 Uiso 1 1 calc GR . . . .
H14C H -0.006358 0.972596 0.331205 0.060 Uiso 1 1 calc GR . . . .
C73 C 0.5718(3) 0.13185(17) -0.05465(13) 0.0415(8) Uani 1 1 d . . . . .
H73A H 0.535262 0.085328 -0.068455 0.062 Uiso 1 1 calc GR . . . .
H73B H 0.554532 0.163392 -0.080056 0.062 Uiso 1 1 calc GR . . . .
H73C H 0.543818 0.147491 -0.019862 0.062 Uiso 1 1 calc GR . . . .
C87 C 0.7186(3) 0.32488(17) -0.08087(12) 0.0401(8) Uani 1 1 d . . . . .
H87A H 0.712906 0.367329 -0.096516 0.060 Uiso 1 1 calc GR . . . .
H87B H 0.675504 0.285926 -0.104402 0.060 Uiso 1 1 calc GR . . . .
H87C H 0.797805 0.316846 -0.077083 0.060 Uiso 1 1 calc GR . . . .
C88 C 0.5440(3) 0.33303(17) -0.03095(14) 0.0459(9) Uani 1 1 d . . . . .
H88A H 0.516554 0.343238 0.004784 0.069 Uiso 1 1 calc GR . . . .
H88B H 0.507620 0.287939 -0.048485 0.069 Uiso 1 1 calc GR . . . .
H88C H 0.526022 0.368616 -0.052614 0.069 Uiso 1 1 calc GR . . . .
C15 C -0.3267(5) 0.7343(3) 0.2053(2) 0.0208(11) Uani 0.65 1 d . . P C 1
H15 H -0.300999 0.712578 0.236824 0.025 Uiso 0.65 1 calc R . P C 1
C16 C -0.4534(4) 0.7379(2) 0.2081(2) 0.0266(10) Uani 0.65 1 d . . P C 1
H16A H -0.466349 0.769782 0.239825 0.040 Uiso 0.65 1 calc GR . P C 1
H16B H -0.491506 0.691883 0.210401 0.040 Uiso 0.65 1 calc GR . P C 1
H16C H -0.483414 0.754174 0.175683 0.040 Uiso 0.65 1 calc GR . P C 1
C17 C -0.3060(4) 0.6871(2) 0.15539(18) 0.0304(11) Uani 0.65 1 d . . P C 1
H17A H -0.324004 0.708656 0.123614 0.046 Uiso 0.65 1 calc GR . P C 1
H17B H -0.353955 0.643108 0.153461 0.046 Uiso 0.65 1 calc GR . P C 1
H17C H -0.226772 0.678948 0.156674 0.046 Uiso 0.65 1 calc GR . P C 1
C15' C -0.2768(7) 0.7352(4) 0.1759(4) 0.028(2) Uani 0.35 1 d . . P C 2
H15' H -0.216269 0.705931 0.183370 0.034 Uiso 0.35 1 calc R . P C 2
C17' C -0.3034(9) 0.7296(4) 0.1160(4) 0.047(3) Uani 0.35 1 d . . P C 2
H17D H -0.362285 0.758661 0.108790 0.071 Uiso 0.35 1 calc GR . P C 2
H17E H -0.329795 0.681528 0.101194 0.071 Uiso 0.35 1 calc GR . P C 2
H17F H -0.235427 0.744954 0.099018 0.071 Uiso 0.35 1 calc GR . P C 2
C16' C -0.3814(9) 0.7145(6) 0.2061(5) 0.043(3) Uani 0.35 1 d . . P C 2
H16D H -0.358905 0.716596 0.244338 0.064 Uiso 0.35 1 calc GR . P C 2
H16E H -0.414044 0.667416 0.191343 0.064 Uiso 0.35 1 calc GR . P C 2
H16F H -0.437464 0.746317 0.201605 0.064 Uiso 0.35 1 calc GR . P C 2
Bi2' Bi 0.6139(5) 0.2161(2) 0.10964(19) 0.0305(10) Uani 0.05 1 d . . P A 2
Bi1' Bi -0.09990(19) 0.78262(14) 0.38864(10) 0.0203(5) Uani 0.05 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Bi2 Ga4 2.6753(4) . ?
Bi2 Ga3 2.6685(4) . ?
Bi2 C118 2.288(3) . ?
Bi1 Ga2 2.6782(3) . ?
Bi1 Ga1 2.6854(3) . ?
Bi1 C59 2.288(3) . ?
Ga2 Cl2 2.2094(7) . ?
Ga2 N3 1.9745(19) . ?
Ga2 N4 1.9617(19) . ?
Ga2 Bi1' 2.680(2) . ?
Ga4 Cl4 2.2137(7) . ?
Ga4 N8 1.972(2) . ?
Ga4 N7 1.9636(19) . ?
Ga4 Bi2' 2.660(5) . ?
Ga3 Cl3 2.2132(7) . ?
Ga3 N6 1.975(2) . ?
Ga3 N5 1.9657(19) . ?
Ga3 Bi2' 2.739(5) . ?
Ga1 Cl1 2.2155(8) . ?
Ga1 N1 1.973(2) . ?
Ga1 N2 1.962(2) . ?
Ga1 Bi1' 2.640(2) . ?
N8 C91 1.320(3) . ?
N8 C106 1.446(3) . ?
N3 C30 1.335(3) . ?
N3 C35 1.451(3) . ?
N1 C18 1.434(3) . ?
N1 C3 1.330(3) . ?
N4 C32 1.329(3) . ?
N4 C47 1.443(3) . ?
N6 C62 1.338(3) . ?
N6 C77 1.445(3) . ?
N5 C65 1.443(3) . ?
N5 C60 1.340(3) . ?
N7 C94 1.454(3) . ?
N7 C89 1.345(3) . ?
N2 C6 1.458(3) . ?
N2 C1 1.338(3) . ?
C91 C93 1.508(3) . ?
C91 C90 1.416(3) . ?
C106 C107 1.395(3) . ?
C106 C111 1.414(4) . ?
C30 C31 1.401(3) . ?
C30 C33 1.506(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C60 1.514(3) . ?
C32 C31 1.395(3) . ?
C32 C34 1.515(3) . ?
C62 C61 1.408(3) . ?
C62 C64 1.504(3) . ?
C77 C78 1.403(4) . ?
C77 C82 1.409(4) . ?
C52 C56 1.510(4) . ?
C52 C47 1.412(3) . ?
C52 C51 1.396(4) . ?
C31 H31 0.9500 . ?
C18 C19 1.399(3) . ?
C18 C23 1.408(4) . ?
C61 H61 0.9500 . ?
C61 C60 1.381(3) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C40 C35 1.403(3) . ?
C40 C39 1.407(3) . ?
C40 C44 1.513(3) . ?
C65 C70 1.408(4) . ?
C65 C66 1.401(4) . ?
C56 H56 1.0000 . ?
C56 C58 1.530(4) . ?
C56 C57 1.534(3) . ?
C35 C36 1.407(3) . ?
C19 C24 1.507(4) . ?
C19 C20 1.402(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.379(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C74 H74 1.0000 . ?
C74 C70 1.511(4) . ?
C74 C75 1.527(3) . ?
C74 C76 1.536(4) . ?
C94 C99 1.404(3) . ?
C94 C95 1.409(4) . ?
C70 C69 1.392(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.545(3) . ?
C24 C26 1.524(4) . ?
C23 C27 1.520(4) . ?
C23 C22 1.382(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C112 H112 1.0000 . ?
C112 C107 1.517(4) . ?
C112 C113 1.519(4) . ?
C112 C114 1.546(3) . ?
C89 C90 1.383(3) . ?
C89 C92 1.513(3) . ?
C3 C5 1.506(4) . ?
C3 C2 1.407(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(4) . ?
C79 H79 0.9500 . ?
C79 C78 1.404(3) . ?
C79 C80 1.369(4) . ?
C107 C108 1.401(4) . ?
C48 C47 1.405(4) . ?
C48 C49 1.391(3) . ?
C48 C53 1.517(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 C71 1.529(4) . ?
C66 C67 1.405(4) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C117 C115 1.532(4) . ?
C99 C98 1.387(3) . ?
C99 C103 1.527(4) . ?
C90 H90 0.9500 . ?
C36 C37 1.395(3) . ?
C36 C41 1.520(4) . ?
C44 H44 1.0000 . ?
C44 C45 1.522(4) . ?
C44 C46 1.538(4) . ?
C111 C110 1.384(4) . ?
C111 C115 1.515(4) . ?
C27 H27 1.0000 . ?
C27 C29 1.540(4) . ?
C27 C28 1.529(4) . ?
C69 H69 0.9500 . ?
C69 C68 1.381(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.371(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(4) . ?
C100 H100 1.0000 . ?
C100 C95 1.519(4) . ?
C100 C101 1.534(4) . ?
C100 C102 1.532(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C7 C6 1.402(4) . ?
C7 C12 1.522(4) . ?
C7 C8 1.390(3) . ?
C83 H83 1.0000 . ?
C83 C78 1.511(4) . ?
C83 C84 1.533(4) . ?
C83 C85 1.533(4) . ?
C37 H37 0.9500 . ?
C6 C11 1.403(4) . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C116 C115 1.527(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C95 C96 1.397(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C98 H98 0.9500 . ?
C98 C97 1.379(4) . ?
C51 H51 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C109 H109 0.9500 . ?
C109 C110 1.378(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C82 C81 1.402(4) . ?
C82 C86 1.519(4) . ?
C71 H71 1.0000 . ?
C71 C72 1.530(4) . ?
C71 C73 1.521(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.369(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.389(4) . ?
C53 H53 1.0000 . ?
C53 C54 1.527(4) . ?
C53 C55 1.529(4) . ?
C1 C4 1.514(4) . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C96 H96 0.9500 . ?
C96 C97 1.390(4) . ?
C110 H110 0.9500 . ?
C41 H41 1.0000 . ?
C41 C43 1.534(4) . ?
C41 C42 1.528(4) . ?
C68 H68 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C115 H115 1.0000 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C97 H97 0.9500 . ?
C12 H12 1.0000 . ?
C12 C13 1.533(4) . ?
C12 C14 1.523(4) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.379(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.368(4) . ?
C9 C8 1.379(4) . ?
C21 H21 0.9500 . ?
C81 H81 0.9500 . ?
C81 C80 1.377(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C86 H86 1.0000 . ?
C86 C87 1.532(4) . ?
C86 C88 1.525(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H103 1.0000 . ?
C103 C105 1.534(4) . ?
C103 C104 1.519(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C8 H8 0.9500 . ?
C80 H80 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C11 C15 1.603(6) . ?
C11 C15' 1.508(9) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.533(7) . ?
C15 C17 1.510(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15' H15' 1.0000 . ?
C15' C17' 1.511(12) . ?
C15' C16' 1.551(13) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?

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
Ga3 Bi2 Ga4 103.732(13) . . ?
C118 Bi2 Ga4 94.73(7) . . ?
C118 Bi2 Ga3 97.91(7) . . ?
Ga2 Bi1 Ga1 103.865(10) . . ?
C59 Bi1 Ga2 97.13(7) . . ?
C59 Bi1 Ga1 95.25(8) . . ?
Cl2 Ga2 Bi1 122.40(2) . . ?
Cl2 Ga2 Bi1' 112.92(6) . . ?
N3 Ga2 Bi1 115.71(6) . . ?
N3 Ga2 Cl2 102.29(6) . . ?
N3 Ga2 Bi1' 132.51(9) . . ?
N4 Ga2 Bi1 113.81(6) . . ?
N4 Ga2 Cl2 103.60(6) . . ?
N4 Ga2 N3 94.89(8) . . ?
N4 Ga2 Bi1' 106.13(8) . . ?
Cl4 Ga4 Bi2 119.17(2) . . ?
Cl4 Ga4 Bi2' 127.03(10) . . ?
N8 Ga4 Bi2 104.18(6) . . ?
N8 Ga4 Cl4 101.18(6) . . ?
N8 Ga4 Bi2' 108.66(13) . . ?
N7 Ga4 Bi2 127.17(6) . . ?
N7 Ga4 Cl4 103.83(6) . . ?
N7 Ga4 N8 95.38(8) . . ?
N7 Ga4 Bi2' 115.40(10) . . ?
Cl3 Ga3 Bi2 123.46(2) . . ?
Cl3 Ga3 Bi2' 118.09(10) . . ?
N6 Ga3 Bi2 115.22(6) . . ?
N6 Ga3 Cl3 101.78(6) . . ?
N6 Ga3 Bi2' 126.54(11) . . ?
N5 Ga3 Bi2 113.22(6) . . ?
N5 Ga3 Cl3 103.59(6) . . ?
N5 Ga3 N6 95.32(8) . . ?
N5 Ga3 Bi2' 107.21(11) . . ?
Cl1 Ga1 Bi1 118.87(2) . . ?
Cl1 Ga1 Bi1' 127.31(6) . . ?
N1 Ga1 Bi1 102.51(6) . . ?
N1 Ga1 Cl1 101.93(6) . . ?
N1 Ga1 Bi1' 111.57(8) . . ?
N2 Ga1 Bi1 129.64(6) . . ?
N2 Ga1 Cl1 102.59(7) . . ?
N2 Ga1 N1 94.96(9) . . ?
N2 Ga1 Bi1' 113.27(9) . . ?
C91 N8 Ga4 120.00(17) . . ?
C91 N8 C106 120.6(2) . . ?
C106 N8 Ga4 119.23(15) . . ?
C30 N3 Ga2 119.04(15) . . ?
C30 N3 C35 118.1(2) . . ?
C35 N3 Ga2 122.33(15) . . ?
C18 N1 Ga1 119.42(16) . . ?
C3 N1 Ga1 119.41(18) . . ?
C3 N1 C18 120.8(2) . . ?
C32 N4 Ga2 119.54(17) . . ?
C32 N4 C47 118.2(2) . . ?
C47 N4 Ga2 122.15(15) . . ?
C62 N6 Ga3 118.59(16) . . ?
C62 N6 C77 118.7(2) . . ?
C77 N6 Ga3 122.15(16) . . ?
C65 N5 Ga3 122.03(16) . . ?
C60 N5 Ga3 118.55(17) . . ?
C60 N5 C65 119.3(2) . . ?
C94 N7 Ga4 126.51(15) . . ?
C89 N7 Ga4 116.86(15) . . ?
C89 N7 C94 116.5(2) . . ?
C6 N2 Ga1 125.06(18) . . ?
C1 N2 Ga1 117.80(17) . . ?
C1 N2 C6 116.8(2) . . ?
N8 C91 C93 120.4(2) . . ?
N8 C91 C90 122.0(2) . . ?
C90 C91 C93 117.6(2) . . ?
C107 C106 N8 120.4(2) . . ?
C107 C106 C111 121.9(2) . . ?
C111 C106 N8 117.6(2) . . ?
N3 C30 C31 123.8(2) . . ?
N3 C30 C33 119.9(2) . . ?
C31 C30 C33 116.3(2) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
N4 C32 C31 123.0(2) . . ?
N4 C32 C34 119.7(2) . . ?
C31 C32 C34 117.3(2) . . ?
N6 C62 C61 124.0(2) . . ?
N6 C62 C64 119.5(2) . . ?
C61 C62 C64 116.5(2) . . ?
C78 C77 N6 120.2(2) . . ?
C78 C77 C82 121.5(2) . . ?
C82 C77 N6 118.2(2) . . ?
C47 C52 C56 122.4(2) . . ?
C51 C52 C56 120.2(2) . . ?
C51 C52 C47 117.4(3) . . ?
C30 C31 H31 115.7 . . ?
C32 C31 C30 128.5(2) . . ?
C32 C31 H31 115.7 . . ?
C19 C18 N1 120.6(2) . . ?
C19 C18 C23 121.4(2) . . ?
C23 C18 N1 117.8(2) . . ?
C62 C61 H61 115.7 . . ?
C60 C61 C62 128.6(2) . . ?
C60 C61 H61 115.7 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C35 C40 C39 117.8(2) . . ?
C35 C40 C44 123.3(2) . . ?
C39 C40 C44 118.9(2) . . ?
C70 C65 N5 120.2(2) . . ?
C66 C65 N5 118.4(2) . . ?
C66 C65 C70 121.4(2) . . ?
C52 C56 H56 107.7 . . ?
C52 C56 C58 110.6(2) . . ?
C52 C56 C57 112.4(2) . . ?
C58 C56 H56 107.7 . . ?
C58 C56 C57 110.4(2) . . ?
C57 C56 H56 107.7 . . ?
C40 C35 N3 119.6(2) . . ?
C40 C35 C36 121.7(2) . . ?
C36 C35 N3 118.7(2) . . ?
C18 C19 C24 123.2(2) . . ?
C18 C19 C20 117.7(3) . . ?
C20 C19 C24 119.1(2) . . ?
N5 C60 C63 119.1(2) . . ?
N5 C60 C61 123.7(2) . . ?
C61 C60 C63 117.2(2) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C70 C74 H74 107.8 . . ?
C70 C74 C75 111.9(2) . . ?
C70 C74 C76 110.7(2) . . ?
C75 C74 H74 107.8 . . ?
C75 C74 C76 110.6(2) . . ?
C76 C74 H74 107.8 . . ?
C99 C94 N7 118.4(2) . . ?
C99 C94 C95 121.4(2) . . ?
C95 C94 N7 120.0(2) . . ?
C65 C70 C74 122.7(2) . . ?
C69 C70 C65 118.0(3) . . ?
C69 C70 C74 119.2(3) . . ?
C19 C24 H24 108.0 . . ?
C19 C24 C25 112.0(2) . . ?
C19 C24 C26 111.4(2) . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C26 C24 C25 109.3(2) . . ?
C18 C23 C27 121.1(2) . . ?
C22 C23 C18 118.3(3) . . ?
C22 C23 C27 120.5(3) . . ?
Bi1 C59 H59A 109.5 . . ?
Bi1 C59 H59B 109.5 . . ?
Bi1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C107 C112 H112 108.3 . . ?
C107 C112 C113 111.1(2) . . ?
C107 C112 C114 111.1(2) . . ?
C113 C112 H112 108.3 . . ?
C113 C112 C114 109.7(2) . . ?
C114 C112 H112 108.3 . . ?
N7 C89 C90 125.1(2) . . ?
N7 C89 C92 119.5(2) . . ?
C90 C89 C92 115.4(2) . . ?
N1 C3 C5 119.8(3) . . ?
N1 C3 C2 122.0(2) . . ?
C2 C3 C5 118.2(2) . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C78 C79 H79 119.2 . . ?
C80 C79 H79 119.2 . . ?
C80 C79 C78 121.6(3) . . ?
C106 C107 C112 123.4(2) . . ?
C106 C107 C108 117.6(2) . . ?
C108 C107 C112 119.0(2) . . ?
C47 C48 C53 121.5(2) . . ?
C49 C48 C47 118.5(2) . . ?
C49 C48 C53 120.0(3) . . ?
C52 C47 N4 120.3(2) . . ?
C48 C47 N4 118.3(2) . . ?
C48 C47 C52 121.4(2) . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C66 C71 122.0(2) . . ?
C65 C66 C67 118.3(3) . . ?
C67 C66 C71 119.7(3) . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C115 C117 H11A 109.5 . . ?
C115 C117 H11B 109.5 . . ?
C115 C117 H11C 109.5 . . ?
C94 C99 C103 123.1(2) . . ?
C98 C99 C94 118.2(2) . . ?
C98 C99 C103 118.7(2) . . ?
C91 C90 H90 115.7 . . ?
C89 C90 C91 128.6(2) . . ?
C89 C90 H90 115.7 . . ?
C35 C36 C41 121.7(2) . . ?
C37 C36 C35 117.8(2) . . ?
C37 C36 C41 120.5(2) . . ?
C40 C44 H44 108.0 . . ?
C40 C44 C45 110.8(2) . . ?
C40 C44 C46 112.4(2) . . ?
C45 C44 H44 108.0 . . ?
C45 C44 C46 109.4(2) . . ?
C46 C44 H44 108.0 . . ?
C106 C111 C115 121.1(2) . . ?
C110 C111 C106 117.5(2) . . ?
C110 C111 C115 121.4(2) . . ?
C23 C27 H27 107.1 . . ?
C23 C27 C29 112.3(2) . . ?
C23 C27 C28 113.3(3) . . ?
C29 C27 H27 107.1 . . ?
C28 C27 H27 107.1 . . ?
C28 C27 C29 109.5(3) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 C70 120.9(3) . . ?
C68 C69 H69 119.6 . . ?
C107 C108 H108 119.4 . . ?
C109 C108 C107 121.2(3) . . ?
C109 C108 H108 119.4 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(3) . . ?
C50 C49 H49 119.6 . . ?
C95 C100 H100 107.3 . . ?
C95 C100 C101 113.3(2) . . ?
C95 C100 C102 112.1(2) . . ?
C101 C100 H100 107.3 . . ?
C102 C100 H100 107.3 . . ?
C102 C100 C101 109.2(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 120.0 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C6 C7 C12 123.3(2) . . ?
C8 C7 C6 117.7(3) . . ?
C8 C7 C12 119.0(3) . . ?
C78 C83 H83 108.0 . . ?
C78 C83 C84 110.8(2) . . ?
C78 C83 C85 112.8(2) . . ?
C84 C83 H83 108.0 . . ?
C85 C83 H83 108.0 . . ?
C85 C83 C84 109.1(2) . . ?
C77 C78 C79 117.6(3) . . ?
C77 C78 C83 123.6(2) . . ?
C79 C78 C83 118.8(2) . . ?
C38 C37 C36 121.5(2) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C7 C6 N2 118.0(3) . . ?
C7 C6 C11 121.5(2) . . ?
C11 C6 N2 120.5(2) . . ?
Bi2 C118 H11D 109.5 . . ?
Bi2 C118 H11E 109.5 . . ?
Bi2 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C115 C116 H11G 109.5 . . ?
C115 C116 H11H 109.5 . . ?
C115 C116 H11I 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C94 C95 C100 122.8(2) . . ?
C96 C95 C94 117.7(2) . . ?
C96 C95 C100 119.5(2) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C99 C98 H98 119.4 . . ?
C97 C98 C99 121.3(2) . . ?
C97 C98 H98 119.4 . . ?
C52 C51 H51 119.1 . . ?
C50 C51 C52 121.7(3) . . ?
C50 C51 H51 119.1 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C108 C109 H109 119.8 . . ?
C108 C109 C110 120.3(3) . . ?
C110 C109 H109 119.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C77 C82 C86 121.9(2) . . ?
C81 C82 C77 117.8(3) . . ?
C81 C82 C86 120.3(3) . . ?
C66 C71 H71 107.7 . . ?
C66 C71 C72 110.9(2) . . ?
C72 C71 H71 107.7 . . ?
C73 C71 C66 112.6(3) . . ?
C73 C71 H71 107.7 . . ?
C73 C71 C72 110.0(3) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.5(3) . . ?
C68 C67 H67 119.8 . . ?
C3 C2 H2 115.6 . . ?
C1 C2 C3 128.7(2) . . ?
C1 C2 H2 115.6 . . ?
C48 C53 H53 107.3 . . ?
C48 C53 C54 113.1(2) . . ?
C48 C53 C55 111.7(2) . . ?
C54 C53 H53 107.3 . . ?
C54 C53 C55 109.8(2) . . ?
C55 C53 H53 107.3 . . ?
N2 C1 C2 124.4(2) . . ?
N2 C1 C4 119.4(3) . . ?
C2 C1 C4 116.1(3) . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C95 C96 H96 119.5 . . ?
C97 C96 C95 121.0(3) . . ?
C97 C96 H96 119.5 . . ?
C111 C110 H110 119.3 . . ?
C109 C110 C111 121.4(3) . . ?
C109 C110 H110 119.3 . . ?
C36 C41 H41 107.3 . . ?
C36 C41 C43 111.6(2) . . ?
C36 C41 C42 112.8(2) . . ?
C43 C41 H41 107.3 . . ?
C42 C41 H41 107.3 . . ?
C42 C41 C43 110.3(2) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 C69 120.9(3) . . ?
C67 C68 H68 119.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C117 C115 H115 107.1 . . ?
C111 C115 C117 112.7(2) . . ?
C111 C115 C116 112.9(2) . . ?
C111 C115 H115 107.1 . . ?
C116 C115 C117 109.6(2) . . ?
C116 C115 H115 107.1 . . ?
C112 C114 H11M 109.5 . . ?
C112 C114 H11N 109.5 . . ?
C112 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C98 C97 C96 119.9(2) . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C7 C12 H12 107.2 . . ?
C7 C12 C13 113.4(2) . . ?
C7 C12 C14 113.1(2) . . ?
C13 C12 H12 107.2 . . ?
C14 C12 H12 107.2 . . ?
C14 C12 C13 108.4(3) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.4 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C82 C81 H81 119.4 . . ?
C80 C81 C82 121.1(3) . . ?
C80 C81 H81 119.4 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C82 C86 H86 107.4 . . ?
C82 C86 C87 111.2(2) . . ?
C82 C86 C88 112.6(2) . . ?
C87 C86 H86 107.4 . . ?
C88 C86 H86 107.4 . . ?
C88 C86 C87 110.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C99 C103 H103 107.6 . . ?
C99 C103 C105 113.0(2) . . ?
C105 C103 H103 107.6 . . ?
C104 C103 C99 112.3(2) . . ?
C104 C103 H103 107.6 . . ?
C104 C103 C105 108.6(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C79 C80 C81 120.2(3) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C103 C105 H10G 109.5 . . ?
C103 C105 H10H 109.5 . . ?
C103 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C6 C11 C15 124.8(3) . . ?
C6 C11 C15' 113.0(4) . . ?
C10 C11 C6 118.0(3) . . ?
C10 C11 C15 116.4(3) . . ?
C10 C11 C15' 122.0(4) . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C11 C15 H15 107.1 . . ?
C16 C15 C11 116.7(4) . . ?
C16 C15 H15 107.1 . . ?
C17 C15 C11 108.9(4) . . ?
C17 C15 H15 107.1 . . ?
C17 C15 C16 109.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C15' H15' 109.8 . . ?
C11 C15' C17' 118.1(7) . . ?
C11 C15' C16' 95.8(7) . . ?
C17' C15' H15' 109.8 . . ?
C17' C15' C16' 112.8(8) . . ?
C16' C15' H15' 109.8 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
Ga4 Bi2' Ga3 102.25(16) . . ?
Ga1 Bi1' Ga2 105.05(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-4
_database_code_depnum_ccdc_archive 'CCDC 2125091'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
# start Validation Reply Form
_vrf_PLAT973_compound-4          
;
PROBLEM: Check Calcd Positive Resid. Density on       Bi1       1.96 eA-3  
RESPONSE: Residual electron density close to the Bi atom.
;
# end Validation Reply Form
_chemical_formula_moiety         'C64 H87 Bi Cl2 Ga2 N4'
_chemical_formula_sum            'C64 H87 Bi Cl2 Ga2 N4'
_chemical_formula_weight         1331.76
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Bi -3.98376 10.58997 33.36890 12.95100 16.58770 6.46920 0.70400 2.92380 8.79370
48.00930 13.5782003403
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ga 0.25329 1.65181 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71889996529
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.3525(11)
_cell_length_b                   15.4208(13)
_cell_length_c                   17.6984(14)
_cell_angle_alpha                105.047(6)
_cell_angle_beta                 100.889(6)
_cell_angle_gamma                98.819(7)
_cell_volume                     3629.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19058
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      1.35
_exptl_absorpt_coefficient_mu    3.264
_exptl_absorpt_correction_T_max  0.3891
_exptl_absorpt_correction_T_min  0.2559
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'STOE X-AREA, LANA, 1.83.8'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.2186
_exptl_crystal_description       block
_exptl_crystal_F_000             1350.1042
_exptl_crystal_size_rad          0.104
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58852
_diffrn_reflns_theta_full        29.1808
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.56
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.9914
_diffrn_measured_fraction_theta_max 0.9914
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'IPDS 2'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm, multiple pinhole'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              20
_reflns_limit_k_min              -21
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                16269
_reflns_number_total             19467
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.4567
_refine_diff_density_min         -0.6094
_refine_diff_density_rms         0.1398
_refine_ls_d_res_high            0.7289
_refine_ls_d_res_low             13.0272
_refine_ls_goodness_of_fit_ref   0.9302
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    134
_refine_ls_number_parameters     678
_refine_ls_number_reflns         19467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      0.9302
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0702
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C41(H41), C24(H24), C15(H15), C44(H44), C27(H27), C56(H56), C12(H12), C53(H53)
2.b Aromatic/amide H refined with riding coordinates:
 C60(H60), C64(H64), C31(H31), C21(H21), C63(H63), C20(H20), C22(H22),
 C10(H10), C8(H8), C9(H9), C37(H37), C39(H39), C51(H51), C49(H49), C38(H38),
 C61(H61), C62(H62), C2(H2), C50(H50)
2.c Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C42(H42a,H42b,H42c), C28(H28a,H28b,H28c), C46(H46a,H46b,
 H46c), C34(H34a,H34b,H34c), C25(H25a,H25b,H25c), C17(H17a,H17b,H17c), C43(H43a,
 H43b,H43c), C4(H4a,H4b,H4c), C16(H16a,H16b,H16c), C5(H5a,H5b,H5c), C26(H26a,
 H26b,H26c), C45(H45a,H45b,H45c), C55(H55a,H55b,H55c), C14(H14a,H14b,H14c),
 C29(H29a,H29b,H29c), C13(H13a,H13b,H13c), C54(H54a,H54b,H54c), C57(H57a,H57b,
 H57c), C58(H58a,H58b,H58c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Bi1 Bi 0.242674(6) 0.658410(6) 0.263996(5) 0.01589(3) Uani 1.000000 .
Ga2 Ga 0.143928(18) 0.661910(17) 0.381497(15) 0.01417(5) Uani 1.000000 .
Ga1 Ga 0.431361(18) 0.751662(17) 0.313483(15) 0.01435(5) Uani 1.000000 .
Cl1 Cl 0.47322(4) 0.87485(4) 0.41996(4) 0.02095(12) Uani 1.000000 .
Cl2 Cl 0.20084(5) 0.60372(4) 0.47904(4) 0.02181(12) Uani 1.000000 .
N1 N 0.55163(14) 0.70387(14) 0.31671(12) 0.0157(4) Uani 1.000000 .
N3 N 0.01340(14) 0.58083(13) 0.32968(12) 0.0147(4) Uani 1.000000 .
N4 N 0.09315(14) 0.76601(13) 0.43507(12) 0.0158(4) Uani 1.000000 .
N2 N 0.44947(14) 0.80561(14) 0.22483(12) 0.0154(4) Uani 1.000000 .
C30 C -0.05968(17) 0.59024(16) 0.36551(14) 0.0161(4) Uani 1.000000 .
C36 C 0.00071(17) 0.41546(16) 0.26473(15) 0.0174(5) Uani 1.000000 .
C35 C -0.00114(16) 0.50386(16) 0.25760(14) 0.0165(5) Uani 1.000000 .
C59 C 0.27152(17) 0.51748(17) 0.26127(15) 0.0191(5) Uani 1.000000 .
C11 C 0.31343(18) 0.74311(17) 0.10570(14) 0.0184(5) Uani 1.000000 .
C41 C 0.01603(18) 0.39415(17) 0.34466(15) 0.0192(5) Uani 1.000000 .
H41 H 0.01541(18) 0.45086(17) 0.38749(15) 0.0230(6) Uiso 1.000000 R
C60 C 0.21965(18) 0.44482(18) 0.19433(16) 0.0224(5) Uani 1.000000 .
H60 H 0.17398(18) 0.45574(18) 0.15331(16) 0.0268(6) Uiso 1.000000 R
C32 C 0.00986(17) 0.75040(16) 0.45822(14) 0.0166(5) Uani 1.000000 .
C33 C -0.15427(17) 0.51967(17) 0.33749(16) 0.0204(5) Uani 1.000000 .
H33a H -0.1594(6) 0.4805(8) 0.2829(5) 0.0306(8) Uiso 1.000000 GR
H33b H -0.1560(6) 0.4817(8) 0.3741(6) 0.0306(8) Uiso 1.000000 GR
H33c H -0.20872(18) 0.55103(17) 0.3373(11) 0.0306(8) Uiso 1.000000 GR
C24 C 0.53220(18) 0.53829(18) 0.18617(15) 0.0207(5) Uani 1.000000 .
H24 H 0.50023(18) 0.59105(18) 0.18370(15) 0.0249(6) Uiso 1.000000 R
C23 C 0.59536(17) 0.62350(17) 0.41857(15) 0.0186(5) Uani 1.000000 .
C15 C 0.34779(18) 0.65261(17) 0.08572(15) 0.0186(5) Uani 1.000000 .
H15 H 0.37239(18) 0.64042(17) 0.13789(15) 0.0223(6) Uiso 1.000000 R
C6 C 0.36613(17) 0.81821(17) 0.17195(14) 0.0177(5) Uani 1.000000 .
C64 C 0.33750(18) 0.50009(18) 0.32042(16) 0.0221(5) Uani 1.000000 .
H64 H 0.37240(18) 0.54904(18) 0.36685(16) 0.0265(6) Uiso 1.000000 R
C18 C 0.56827(16) 0.62152(17) 0.33775(15) 0.0166(5) Uani 1.000000 .
C42 C 0.11510(18) 0.36925(19) 0.36546(16) 0.0224(5) Uani 1.000000 .
H42a H 0.1166(5) 0.3125(7) 0.3253(7) 0.0337(8) Uiso 1.000000 GR
H42b H 0.1663(2) 0.4192(6) 0.3654(11) 0.0337(8) Uiso 1.000000 GR
H42c H 0.1257(6) 0.3602(13) 0.4190(5) 0.0337(8) Uiso 1.000000 GR
C40 C -0.01678(17) 0.52047(16) 0.18234(14) 0.0168(5) Uani 1.000000 .
C47 C 0.14336(17) 0.86088(16) 0.45451(14) 0.0168(5) Uani 1.000000 .
C31 C -0.05626(17) 0.66679(16) 0.43087(14) 0.0173(5) Uani 1.000000 .
H31 H -0.10515(17) 0.66036(16) 0.45969(14) 0.0207(6) Uiso 1.000000 R
C3 C 0.62853(17) 0.75662(16) 0.30591(14) 0.0171(5) Uani 1.000000 .
C44 C -0.02508(17) 0.61571(17) 0.17489(15) 0.0183(5) Uani 1.000000 .
H44 H 0.02301(17) 0.66218(17) 0.22169(15) 0.0219(6) Uiso 1.000000 R
C19 C 0.56137(17) 0.54114(17) 0.27441(15) 0.0180(5) Uani 1.000000 .
C21 C 0.61151(18) 0.46514(17) 0.37386(17) 0.0223(5) Uani 1.000000 .
H21 H 0.62772(18) 0.41216(17) 0.38632(17) 0.0268(6) Uiso 1.000000 R
C7 C 0.33760(18) 0.90340(17) 0.18895(15) 0.0190(5) Uani 1.000000 .
C63 C 0.3534(2) 0.4120(2) 0.31274(18) 0.0281(6) Uani 1.000000 .
H63 H 0.3998(2) 0.4012(2) 0.35330(18) 0.0337(7) Uiso 1.000000 R
C28 C 0.51424(19) 0.6968(2) 0.52458(16) 0.0255(6) Uani 1.000000 .
H28a H 0.4544(2) 0.6889(14) 0.4839(4) 0.0382(8) Uiso 1.000000 GR
H28b H 0.5121(8) 0.6423(8) 0.5435(11) 0.0382(8) Uiso 1.000000 GR
H28c H 0.5204(8) 0.7511(6) 0.5701(8) 0.0382(8) Uiso 1.000000 GR
C20 C 0.58335(18) 0.46408(17) 0.29469(16) 0.0216(5) Uani 1.000000 .
H20 H 0.57883(18) 0.40940(17) 0.25296(16) 0.0260(6) Uiso 1.000000 R
C1 C 0.53846(18) 0.83888(16) 0.22030(14) 0.0182(5) Uani 1.000000 .
C27 C 0.60161(18) 0.70918(17) 0.48740(15) 0.0193(5) Uani 1.000000 .
H27 H 0.59889(18) 0.76176(17) 0.46439(15) 0.0231(6) Uiso 1.000000 R
C22 C 0.61608(18) 0.54411(18) 0.43541(16) 0.0212(5) Uani 1.000000 .
H22 H 0.63363(18) 0.54396(18) 0.48989(16) 0.0254(6) Uiso 1.000000 R
C46 C -0.12657(18) 0.63317(18) 0.17992(16) 0.0224(5) Uani 1.000000 .
H46a H -0.1752(2) 0.5895(9) 0.1339(6) 0.0335(8) Uiso 1.000000 GR
H46b H -0.1403(6) 0.6252(13) 0.2302(6) 0.0335(8) Uiso 1.000000 GR
H46c H -0.1290(5) 0.6960(5) 0.1789(12) 0.0335(8) Uiso 1.000000 GR
C10 C 0.23048(19) 0.75407(18) 0.05754(15) 0.0221(5) Uani 1.000000 .
H10 H 0.19411(19) 0.70426(18) 0.01235(15) 0.0265(6) Uiso 1.000000 R
C34 C -0.01708(19) 0.82875(18) 0.51552(16) 0.0231(5) Uani 1.000000 .
H34a H 0.0392(5) 0.8608(9) 0.5605(6) 0.0346(8) Uiso 1.000000 GR
H34b H -0.0371(14) 0.8719(7) 0.4869(3) 0.0346(8) Uiso 1.000000 GR
H34c H -0.0708(10) 0.8043(2) 0.5363(9) 0.0346(8) Uiso 1.000000 GR
C52 C 0.21859(18) 0.90046(17) 0.52406(15) 0.0196(5) Uani 1.000000 .
C8 C 0.25273(19) 0.90989(18) 0.13876(15) 0.0218(5) Uani 1.000000 .
H8 H 0.23110(19) 0.96608(18) 0.14933(15) 0.0262(6) Uiso 1.000000 R
C9 C 0.19982(19) 0.83630(19) 0.07421(16) 0.0239(5) Uani 1.000000 .
H9 H 0.14218(19) 0.84212(19) 0.04111(16) 0.0287(6) Uiso 1.000000 R
C25 C 0.4597(2) 0.45000(19) 0.13410(17) 0.0276(6) Uani 1.000000 .
H25a H 0.4896(6) 0.3971(2) 0.1347(10) 0.0413(9) Uiso 1.000000 GR
H25b H 0.4017(7) 0.4437(8) 0.1556(8) 0.0413(9) Uiso 1.000000 GR
H25c H 0.4414(12) 0.4526(6) 0.0786(3) 0.0413(9) Uiso 1.000000 GR
C37 C -0.01295(18) 0.34368(17) 0.19359(16) 0.0214(5) Uani 1.000000 .
H37 H -0.01243(18) 0.28316(17) 0.19669(16) 0.0256(6) Uiso 1.000000 R
C39 C -0.02954(18) 0.44655(18) 0.11345(15) 0.0203(5) Uani 1.000000 .
H39 H -0.04001(18) 0.45641(18) 0.06199(15) 0.0243(6) Uiso 1.000000 R
C17 C 0.4322(2) 0.65937(19) 0.04483(16) 0.0254(6) Uani 1.000000 .
H17a H 0.4122(5) 0.6767(13) -0.0043(7) 0.0381(8) Uiso 1.000000 GR
H17b H 0.4877(5) 0.7060(10) 0.0816(5) 0.0381(8) Uiso 1.000000 GR
H17c H 0.4508(10) 0.5997(4) 0.0309(11) 0.0381(8) Uiso 1.000000 GR
C56 C 0.24850(19) 0.84865(18) 0.58369(15) 0.0212(5) Uani 1.000000 .
H56 H 0.20224(19) 0.78769(18) 0.56601(15) 0.0254(6) Uiso 1.000000 R
C12 C 0.39399(19) 0.98700(17) 0.25896(16) 0.0231(5) Uani 1.000000 .
H12 H 0.45602(19) 0.97230(17) 0.28354(16) 0.0277(6) Uiso 1.000000 R
C51 C 0.26668(19) 0.99146(17) 0.53895(16) 0.0232(5) Uani 1.000000 .
H51 H 0.31997(19) 1.01869(17) 0.58443(16) 0.0278(6) Uiso 1.000000 R
C43 C -0.0653(2) 0.31673(18) 0.34499(17) 0.0266(6) Uani 1.000000 .
H43a H -0.1286(2) 0.3301(7) 0.3257(11) 0.0399(9) Uiso 1.000000 GR
H43b H -0.0598(9) 0.2582(3) 0.3095(9) 0.0399(9) Uiso 1.000000 GR
H43c H -0.0593(9) 0.3126(9) 0.4000(3) 0.0399(9) Uiso 1.000000 GR
C49 C 0.1612(2) 1.00340(18) 0.42196(16) 0.0240(5) Uani 1.000000 .
H49 H 0.1409(2) 1.03971(18) 0.38866(16) 0.0288(6) Uiso 1.000000 R
C4 C 0.5544(2) 0.89473(19) 0.16378(16) 0.0247(5) Uani 1.000000 .
H4a H 0.4974(6) 0.8773(10) 0.1184(6) 0.0370(8) Uiso 1.000000 GR
H4b H 0.5646(14) 0.9602(2) 0.1926(4) 0.0370(8) Uiso 1.000000 GR
H4c H 0.6118(9) 0.8830(11) 0.1436(9) 0.0370(8) Uiso 1.000000 GR
C53 C 0.03033(19) 0.87150(18) 0.32695(16) 0.0234(5) Uani 1.000000 .
H53 H 0.00078(19) 0.80787(18) 0.32564(16) 0.0281(6) Uiso 1.000000 R
C38 C -0.02713(18) 0.35883(18) 0.11925(15) 0.0221(5) Uani 1.000000 .
H38 H -0.03525(18) 0.30922(18) 0.07197(15) 0.0265(6) Uiso 1.000000 R
C61 C 0.2344(2) 0.35566(19) 0.18713(18) 0.0293(6) Uani 1.000000 .
H61 H 0.1982(2) 0.30613(19) 0.14166(18) 0.0352(7) Uiso 1.000000 R
C16 C 0.26681(19) 0.57008(18) 0.03407(16) 0.0242(5) Uani 1.000000 .
H16a H 0.2112(6) 0.5682(8) 0.0588(6) 0.0363(8) Uiso 1.000000 GR
H16b H 0.2467(10) 0.5760(7) -0.0201(4) 0.0363(8) Uiso 1.000000 GR
H16c H 0.2907(5) 0.5133(2) 0.0305(10) 0.0363(8) Uiso 1.000000 GR
C48 C 0.11292(18) 0.91181(17) 0.40247(15) 0.0203(5) Uani 1.000000 .
C62 C 0.3015(2) 0.33974(19) 0.24599(19) 0.0300(6) Uani 1.000000 .
H62 H 0.3122(2) 0.27940(19) 0.24081(19) 0.0360(8) Uiso 1.000000 R
C2 C 0.62242(17) 0.82344(17) 0.26634(15) 0.0179(5) Uani 1.000000 .
H2 H 0.68192(17) 0.86342(17) 0.27089(15) 0.0214(6) Uiso 1.000000 R
C5 C 0.72939(17) 0.74312(18) 0.33668(16) 0.0206(5) Uani 1.000000 .
H5a H 0.7431(5) 0.7562(12) 0.3954(2) 0.0310(7) Uiso 1.000000 GR
H5b H 0.7332(4) 0.6795(4) 0.3120(9) 0.0310(7) Uiso 1.000000 GR
H5c H 0.7772(2) 0.7850(9) 0.3226(10) 0.0310(7) Uiso 1.000000 GR
C50 C 0.2378(2) 1.04207(18) 0.48861(17) 0.0264(6) Uani 1.000000 .
H50 H 0.2709(2) 1.10396(18) 0.49987(17) 0.0317(7) Uiso 1.000000 R
C26 C 0.6219(2) 0.5506(2) 0.15134(17) 0.0270(6) Uani 1.000000 .
H26a H 0.6649(7) 0.6103(6) 0.1816(8) 0.0406(9) Uiso 1.000000 GR
H26b H 0.6567(8) 0.5015(8) 0.1557(11) 0.0406(9) Uiso 1.000000 GR
H26c H 0.6014(2) 0.5478(14) 0.0946(4) 0.0406(9) Uiso 1.000000 GR
C45 C -0.00232(19) 0.63151(19) 0.09771(15) 0.0228(5) Uani 1.000000 .
H45a H 0.0607(7) 0.6168(13) 0.0928(6) 0.0342(8) Uiso 1.000000 GR
H45b H -0.0529(8) 0.5918(10) 0.05096(17) 0.0342(8) Uiso 1.000000 GR
H45c H -0.0002(14) 0.6960(4) 0.1000(5) 0.0342(8) Uiso 1.000000 GR
C55 C -0.0495(2) 0.9269(2) 0.32669(18) 0.0300(6) Uani 1.000000 .
H55a H -0.0738(11) 0.9308(12) 0.3753(7) 0.0449(9) Uiso 1.000000 GR
H55b H -0.0229(4) 0.9889(5) 0.3257(13) 0.0449(9) Uiso 1.000000 GR
H55c H -0.1028(7) 0.8964(8) 0.2789(7) 0.0449(9) Uiso 1.000000 GR
C14 C 0.3370(2) 1.0089(2) 0.32404(17) 0.0290(6) Uani 1.000000 .
H14a H 0.2775(8) 1.0267(14) 0.3021(4) 0.0434(9) Uiso 1.000000 GR
H14b H 0.3202(13) 0.9543(5) 0.3415(9) 0.0434(9) Uiso 1.000000 GR
H14c H 0.3770(6) 1.0595(10) 0.3702(6) 0.0434(9) Uiso 1.000000 GR
C29 C 0.69630(19) 0.73365(18) 0.55214(16) 0.0231(5) Uani 1.000000 .
H29a H 0.7009(7) 0.6829(6) 0.5755(8) 0.0347(8) Uiso 1.000000 GR
H29b H 0.75144(19) 0.7442(13) 0.5280(3) 0.0347(8) Uiso 1.000000 GR
H29c H 0.6974(6) 0.7895(8) 0.5945(6) 0.0347(8) Uiso 1.000000 GR
C13 C 0.4196(2) 1.07098(19) 0.22975(19) 0.0334(7) Uani 1.000000 .
H13a H 0.4576(13) 1.0566(5) 0.1893(10) 0.0501(10) Uiso 1.000000 GR
H13b H 0.3598(2) 1.0870(9) 0.2058(12) 0.0501(10) Uiso 1.000000 GR
H13c H 0.4579(13) 1.1230(5) 0.2755(3) 0.0501(10) Uiso 1.000000 GR
C54 C 0.0688(2) 0.8646(2) 0.25126(17) 0.0284(6) Uani 1.000000 .
H54a H 0.1038(13) 0.9255(3) 0.2537(6) 0.0427(9) Uiso 1.000000 GR
H54b H 0.1129(12) 0.8219(11) 0.2480(7) 0.0427(9) Uiso 1.000000 GR
H54c H 0.0143(2) 0.8421(14) 0.20355(18) 0.0427(9) Uiso 1.000000 GR
C57 C 0.3501(2) 0.8312(2) 0.58401(19) 0.0314(6) Uani 1.000000 .
H57a H 0.3529(5) 0.7992(13) 0.5291(3) 0.0471(9) Uiso 1.000000 GR
H57b H 0.3973(3) 0.8900(2) 0.6038(12) 0.0471(9) Uiso 1.000000 GR
H57c H 0.3656(6) 0.7932(12) 0.6193(10) 0.0471(9) Uiso 1.000000 GR
C58 C 0.2431(2) 0.8993(2) 0.66894(16) 0.0309(6) Uani 1.000000 .
H58a H 0.2890(12) 0.9589(7) 0.6881(5) 0.0463(9) Uiso 1.000000 GR
H58b H 0.1771(5) 0.9090(13) 0.6682(3) 0.0463(9) Uiso 1.000000 GR
H58c H 0.2598(15) 0.8625(7) 0.7050(3) 0.0463(9) Uiso 1.000000 GR


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
Bi1 Ga2 2.7230(3) . ?
Bi1 Ga1 2.7248(4) . ?
Bi1 C59 2.264(3) . ?
Ga2 Cl2 2.2246(7) . ?
Ga2 N3 1.9877(19) . ?
Ga2 N4 1.9588(19) . ?
Ga1 Cl1 2.2101(6) . ?
Ga1 N1 1.975(2) . ?
Ga1 N2 1.997(2) . ?
N1 C18 1.454(3) . ?
N1 C3 1.342(3) . ?
N3 C30 1.332(3) . ?
N3 C35 1.455(3) . ?
N4 C32 1.343(3) . ?
N4 C47 1.449(3) . ?
N2 C6 1.445(3) . ?
N2 C1 1.327(3) . ?
C30 C33 1.512(3) . ?
C30 C31 1.409(3) . ?
C36 C35 1.405(3) . ?
C36 C41 1.518(4) . ?
C36 C37 1.402(3) . ?
C35 C40 1.404(3) . ?
C59 C60 1.391(3) . ?
C59 C64 1.383(4) . ?
C11 C15 1.528(3) . ?
C11 C6 1.407(3) . ?
C11 C10 1.388(4) . ?
C41 C42 1.532(3) . ?
C41 C43 1.538(3) . ?
C60 C61 1.400(4) . ?
C32 C31 1.387(3) . ?
C32 C34 1.514(3) . ?
C24 C19 1.526(4) . ?
C24 C25 1.529(4) . ?
C24 C26 1.536(3) . ?
C23 C18 1.401(3) . ?
C23 C27 1.524(3) . ?
C23 C22 1.394(3) . ?
C15 C17 1.528(3) . ?
C15 C16 1.532(3) . ?
C6 C7 1.411(3) . ?
C64 C63 1.389(4) . ?
C18 C19 1.415(3) . ?
C40 C44 1.529(3) . ?
C40 C39 1.396(3) . ?
C47 C52 1.400(3) . ?
C47 C48 1.409(4) . ?
C3 C2 1.393(4) . ?
C3 C5 1.513(3) . ?
C44 C46 1.536(3) . ?
C44 C45 1.533(3) . ?
C19 C20 1.391(4) . ?
C21 C20 1.378(4) . ?
C21 C22 1.391(4) . ?
C7 C8 1.399(4) . ?
C7 C12 1.524(3) . ?
C63 C62 1.386(4) . ?
C28 C27 1.532(3) . ?
C1 C4 1.506(4) . ?
C1 C2 1.411(3) . ?
C27 C29 1.527(4) . ?
C10 C9 1.384(4) . ?
C52 C56 1.519(4) . ?
C52 C51 1.399(3) . ?
C8 C9 1.380(4) . ?
C37 C38 1.378(4) . ?
C39 C38 1.388(4) . ?
C56 C57 1.523(4) . ?
C56 C58 1.531(4) . ?
C12 C14 1.532(4) . ?
C12 C13 1.534(4) . ?
C51 C50 1.377(4) . ?
C49 C48 1.397(4) . ?
C49 C50 1.378(4) . ?
C53 C48 1.524(4) . ?
C53 C55 1.530(4) . ?
C53 C54 1.528(4) . ?
C61 C62 1.378(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
Ga1 Bi1 Ga2 116.124(8) . . ?
C59 Bi1 Ga2 92.62(6) . . ?
C59 Bi1 Ga1 97.14(6) . . ?
Cl2 Ga2 Bi1 117.359(19) . . ?
N3 Ga2 Bi1 107.22(6) . . ?
N3 Ga2 Cl2 102.98(6) . . ?
N4 Ga2 Bi1 125.62(6) . . ?
N4 Ga2 Cl2 104.72(6) . . ?
N4 Ga2 N3 94.28(8) . . ?
Cl1 Ga1 Bi1 118.670(19) . . ?
N1 Ga1 Bi1 129.48(6) . . ?
N1 Ga1 Cl1 102.96(6) . . ?
N2 Ga1 Bi1 103.60(6) . . ?
N2 Ga1 Cl1 102.04(6) . . ?
N2 Ga1 N1 93.61(8) . . ?
C18 N1 Ga1 126.27(15) . . ?
C3 N1 Ga1 117.06(16) . . ?
C3 N1 C18 116.36(19) . . ?
C30 N3 Ga2 120.05(15) . . ?
C35 N3 Ga2 120.77(14) . . ?
C35 N3 C30 118.78(19) . . ?
C32 N4 Ga2 119.61(16) . . ?
C47 N4 Ga2 123.11(15) . . ?
C47 N4 C32 117.23(19) . . ?
C6 N2 Ga1 119.87(15) . . ?
C1 N2 Ga1 119.63(17) . . ?
C1 N2 C6 120.1(2) . . ?
C33 C30 N3 122.1(2) . . ?
C31 C30 N3 123.2(2) . . ?
C31 C30 C33 114.7(2) . . ?
C41 C36 C35 123.6(2) . . ?
C37 C36 C35 117.5(2) . . ?
C37 C36 C41 118.9(2) . . ?
C36 C35 N3 119.7(2) . . ?
C40 C35 N3 118.6(2) . . ?
C40 C35 C36 121.8(2) . . ?
C60 C59 Bi1 116.61(19) . . ?
C64 C59 Bi1 124.43(18) . . ?
C64 C59 C60 118.9(2) . . ?
C6 C11 C15 121.1(2) . . ?
C10 C11 C15 120.7(2) . . ?
C10 C11 C6 118.2(2) . . ?
C42 C41 C36 110.7(2) . . ?
C43 C41 C36 112.0(2) . . ?
C43 C41 C42 110.2(2) . . ?
C61 C60 C59 120.3(3) . . ?
C31 C32 N4 124.2(2) . . ?
C34 C32 N4 119.1(2) . . ?
C34 C32 C31 116.7(2) . . ?
C25 C24 C19 112.6(2) . . ?
C26 C24 C19 110.9(2) . . ?
C26 C24 C25 109.9(2) . . ?
C27 C23 C18 121.8(2) . . ?
C22 C23 C18 118.3(2) . . ?
C22 C23 C27 119.9(2) . . ?
C17 C15 C11 111.5(2) . . ?
C16 C15 C11 113.5(2) . . ?
C16 C15 C17 109.7(2) . . ?
C11 C6 N2 118.4(2) . . ?
C7 C6 N2 119.9(2) . . ?
C7 C6 C11 121.7(2) . . ?
C63 C64 C59 120.8(2) . . ?
C23 C18 N1 120.6(2) . . ?
C19 C18 N1 118.0(2) . . ?
C19 C18 C23 121.2(2) . . ?
C44 C40 C35 121.3(2) . . ?
C39 C40 C35 118.3(2) . . ?
C39 C40 C44 120.3(2) . . ?
C52 C47 N4 120.4(2) . . ?
C48 C47 N4 118.1(2) . . ?
C48 C47 C52 121.5(2) . . ?
C32 C31 C30 127.9(2) . . ?
C2 C3 N1 124.3(2) . . ?
C5 C3 N1 119.3(2) . . ?
C5 C3 C2 116.4(2) . . ?
C46 C44 C40 110.7(2) . . ?
C45 C44 C40 113.6(2) . . ?
C45 C44 C46 109.4(2) . . ?
C18 C19 C24 121.7(2) . . ?
C20 C19 C24 120.3(2) . . ?
C20 C19 C18 118.0(2) . . ?
C22 C21 C20 119.7(2) . . ?
C8 C7 C6 117.5(2) . . ?
C12 C7 C6 123.3(2) . . ?
C12 C7 C8 119.3(2) . . ?
C62 C63 C64 120.1(3) . . ?
C21 C20 C19 121.6(2) . . ?
C4 C1 N2 120.8(2) . . ?
C2 C1 N2 122.7(2) . . ?
C2 C1 C4 116.4(2) . . ?
C28 C27 C23 110.2(2) . . ?
C29 C27 C23 112.5(2) . . ?
C29 C27 C28 110.4(2) . . ?
C21 C22 C23 121.1(2) . . ?
C9 C10 C11 121.1(2) . . ?
C56 C52 C47 122.4(2) . . ?
C51 C52 C47 118.2(2) . . ?
C51 C52 C56 119.4(2) . . ?
C9 C8 C7 121.3(2) . . ?
C8 C9 C10 120.2(2) . . ?
C38 C37 C36 121.6(2) . . ?
C38 C39 C40 120.8(2) . . ?
C57 C56 C52 111.0(2) . . ?
C58 C56 C52 111.9(2) . . ?
C58 C56 C57 110.2(2) . . ?
C14 C12 C7 111.1(2) . . ?
C13 C12 C7 111.1(2) . . ?
C13 C12 C14 110.4(2) . . ?
C50 C51 C52 120.9(2) . . ?
C50 C49 C48 121.2(3) . . ?
C55 C53 C48 112.3(2) . . ?
C54 C53 C48 110.7(2) . . ?
C54 C53 C55 110.0(2) . . ?
C39 C38 C37 120.0(2) . . ?
C62 C61 C60 120.0(3) . . ?
C49 C48 C47 117.7(2) . . ?
C53 C48 C47 123.0(2) . . ?
C53 C48 C49 119.2(2) . . ?
C61 C62 C63 119.8(3) . . ?
C1 C2 C3 127.8(2) . . ?
C49 C50 C51 120.3(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.035 0.000 0.000 929.0 138.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive
