#------------------------------------------------------------------------------
#$Date: 2021-12-23 00:53:36 +0200 (Thu, 23 Dec 2021) $
#$Revision: 271587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129457.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129457
loop_
_publ_author_name
'Schneider, Selina'
'von Hänisch, Carsten'
_publ_section_title
;
 Trapping reactions with highly unstable hydrides of antimony and bismuth
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06741A
_journal_year                    2022
_chemical_formula_moiety         'C59 H85 Bi Cl2 Ga2 N4'
_chemical_formula_sum            'C59 H85 Bi Cl2 Ga2 N4'
_chemical_formula_weight         1269.62
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-29 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.837(2)
_cell_angle_beta                 93.446(2)
_cell_angle_gamma                96.306(2)
_cell_formula_units_Z            4
_cell_length_a                   11.9815(6)
_cell_length_b                   19.7185(8)
_cell_length_c                   25.2053(12)
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.37
_cell_volume                     5846.5(5)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_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_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_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_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_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.442
_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
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.098
_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_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0294
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22472
_reflns_number_total             29466
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06741a2.cif
_cod_data_source_block           compound-3
_cod_database_code               7129457
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.662
_shelx_estimated_absorpt_t_min   0.464
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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
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'
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) . . ?
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 . ?
