#------------------------------------------------------------------------------
#$Date: 2021-12-23 00:53:36 +0200 (Thu, 23 Dec 2021) $
#$Revision: 271587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129458.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_7129458
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         'C64 H87 Bi Cl2 Ga2 N4'
_chemical_formula_sum            'C64 H87 Bi Cl2 Ga2 N4'
_chemical_formula_weight         1331.76
_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'
_symmetry_Int_Tables_number      2
_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                105.047(6)
_cell_angle_beta                 100.889(6)
_cell_angle_gamma                98.819(7)
_cell_formula_units_Z            2
_cell_length_a                   14.3525(11)
_cell_length_b                   15.4208(13)
_cell_length_c                   17.6984(14)
_cell_measurement_reflns_used    19058
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      1.35
_cell_volume                     3629.2(5)
_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)'
_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_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_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
_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_primary    yellow
_exptl_crystal_density_diffrn    1.2186
_exptl_crystal_description       block
_exptl_crystal_F_000             1350.1042
_exptl_crystal_size_rad          0.104
_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_restrained_S_all      0.9302
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0276
_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
_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)
_cod_data_source_file            d1cc06741a2.cif
_cod_data_source_block           compound-4
_cod_database_code               7129458
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_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_
_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'
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) . . ?
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_
_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 ?
