#------------------------------------------------------------------------------
#$Date: 2024-09-02 11:36:32 +0200 (Mon 02 de Sep de 2024) $
#$Revision: 294326 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/50/7705069.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_7705069
loop_
_publ_author_name
'Adcock, Alyssa K.'
'Ayscue, 3rd, R Lee'
'Breuer, Leticia M.'
'Verwiel, Chloe P.'
'Marwitz, Alexander C.'
'Bertke, Jeffery A.'
'Vallet, Valérie'
'Réal, Florent'
'Knope, Karah E.'
_publ_section_title
;
 Synthesis and photoluminescence of three bismuth(III)-organic compounds
 bearing heterocyclic N-donor ligands.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11756
_journal_page_last               11771
_journal_paper_doi               10.1039/d0dt02360d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C31 H19 Bi2 Cl4 N5 O4, 0.5(C2 H3 N)'
_chemical_formula_sum            'C32 H20.5 Bi2 Cl4 N5.5 O4'
_chemical_formula_weight         1105.80
_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
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-05-03 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                102.725(2)
_cell_angle_beta                 90.442(2)
_cell_angle_gamma                110.737(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7898(6)
_cell_length_b                   13.7846(9)
_cell_length_c                   27.4465(18)
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.29
_cell_volume                     3363.9(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, TWINABS V2012/1 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v817 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2018-1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_number            16348
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.431
_diffrn_reflns_theta_min         1.948
_exptl_absorpt_coefficient_mu    10.813
_exptl_absorpt_correction_T_max  0.152465
_exptl_absorpt_correction_T_min  0.081178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2014/2 (Bruker, 2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2068
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.056
_refine_diff_density_max         3.139
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         16348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0270
_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)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13303
_reflns_number_total             16348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02360d2.cif
_cod_data_source_block           twin4_a_sq
_cod_depositor_comments
;
Adding full bibliography for 7705069--7705071.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H41 Bi4 Cl8 N11 O8'
_cod_original_formula_weight         2211.60
_cod_original_formula_moiety         '2(C31 H19 Bi2 Cl4 N5 O4), C2 H3 N'
_cod_original_formula_units_Z            2
_cod_database_code               7705069
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.196
_shelx_estimated_absorpt_t_max   0.583
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
Bi1 Bi 0.95540(2) 0.34436(2) 0.37007(2) 0.01215(4) Uani 1 1 d . . . . .
Bi2 Bi 0.98134(2) 0.29919(2) 0.55177(2) 0.01237(4) Uani 1 1 d . . . . .
Cl1 Cl 0.75575(11) 0.14667(8) 0.34229(4) 0.0197(2) Uani 1 1 d . . . . .
Cl2 Cl 1.16490(10) 0.53873(8) 0.39051(4) 0.0190(2) Uani 1 1 d . . . . .
Cl3 Cl 0.78016(11) 0.43751(8) 0.42016(4) 0.0209(2) Uani 1 1 d . . . . .
Cl4 Cl 0.96782(11) 0.11134(8) 0.52245(4) 0.0179(2) Uani 1 1 d . . . . .
N11 N 0.8969(3) 0.4067(3) 0.29832(12) 0.0152(7) Uani 1 1 d . . . . .
N12 N 1.0473(4) 0.2725(3) 0.29156(12) 0.0152(7) Uani 1 1 d . . . . .
C11 C 0.8319(4) 0.4777(3) 0.30249(15) 0.0168(8) Uani 1 1 d . . . . .
H11 H 0.799062 0.500460 0.333926 0.020 Uiso 1 1 calc R U . . .
C12 C 0.8096(4) 0.5203(3) 0.26279(15) 0.0192(9) Uani 1 1 d . . . . .
H12 H 0.763926 0.571625 0.267402 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8544(4) 0.4870(3) 0.21720(15) 0.0199(9) Uani 1 1 d . . . . .
H13 H 0.841642 0.516052 0.189910 0.024 Uiso 1 1 calc R U . . .
C14 C 0.9198(4) 0.4094(3) 0.21087(15) 0.0184(9) Uani 1 1 d . . . . .
C15 C 0.9426(4) 0.3727(3) 0.25275(14) 0.0167(8) Uani 1 1 d . . . . .
C16 C 0.9603(4) 0.3646(4) 0.16273(16) 0.0227(10) Uani 1 1 d . . . . .
H16 H 0.945623 0.388753 0.133969 0.027 Uiso 1 1 calc R U . . .
C17 C 1.0185(4) 0.2888(4) 0.15900(15) 0.0223(10) Uani 1 1 d . . . . .
H17 H 1.041460 0.258161 0.127104 0.027 Uiso 1 1 calc R U . . .
C18 C 1.0470(4) 0.2530(3) 0.20163(15) 0.0181(9) Uani 1 1 d . . . . .
C19 C 1.0128(4) 0.2973(3) 0.24904(14) 0.0140(8) Uani 1 1 d . . . . .
C110 C 1.1119(5) 0.1749(3) 0.19967(15) 0.0201(9) Uani 1 1 d . . . . .
H110 H 1.133291 0.140125 0.168421 0.024 Uiso 1 1 calc R U . . .
C111 C 1.1433(5) 0.1501(3) 0.24294(16) 0.0213(9) Uani 1 1 d . . . . .
H111 H 1.186067 0.097778 0.241942 0.026 Uiso 1 1 calc R U . . .
C112 C 1.1120(4) 0.2023(3) 0.28851(15) 0.0178(9) Uani 1 1 d . . . . .
H112 H 1.138187 0.186806 0.318515 0.021 Uiso 1 1 calc R U . . .
N21 N 0.7109(3) 0.2003(3) 0.51470(12) 0.0146(7) Uani 1 1 d . . . . .
N22 N 0.8022(3) 0.2277(3) 0.61287(12) 0.0147(7) Uani 1 1 d . . . . .
C21 C 0.6673(4) 0.1823(3) 0.46621(15) 0.0181(9) Uani 1 1 d . . . . .
H21 H 0.739205 0.206276 0.444113 0.022 Uiso 1 1 calc R U . . .
C22 C 0.5213(5) 0.1301(3) 0.44659(15) 0.0189(9) Uani 1 1 d . . . . .
H22 H 0.495121 0.118163 0.411781 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4154(4) 0.0959(3) 0.47808(15) 0.0157(8) Uani 1 1 d . . . . .
H23 H 0.315147 0.060799 0.465377 0.019 Uiso 1 1 calc R U . . .
C24 C 0.4578(4) 0.1139(3) 0.52976(15) 0.0158(8) Uani 1 1 d . . . . .
C25 C 0.6087(4) 0.1649(3) 0.54571(14) 0.0144(8) Uani 1 1 d . . . . .
C26 C 0.3547(4) 0.0819(3) 0.56444(15) 0.0179(9) Uani 1 1 d . . . . .
H26 H 0.253284 0.047681 0.553226 0.021 Uiso 1 1 calc R U . . .
C27 C 0.3995(4) 0.0998(3) 0.61341(16) 0.0204(9) Uani 1 1 d . . . . .
H27 H 0.328847 0.078525 0.636262 0.024 Uiso 1 1 calc R U . . .
C28 C 0.5499(4) 0.1496(3) 0.63122(14) 0.0150(8) Uani 1 1 d . . . . .
C29 C 0.6563(4) 0.1815(3) 0.59777(14) 0.0133(8) Uani 1 1 d . . . . .
C210 C 0.6005(5) 0.1720(3) 0.68246(15) 0.0214(9) Uani 1 1 d . . . . .
H210 H 0.532967 0.151541 0.706334 0.026 Uiso 1 1 calc R U . . .
C211 C 0.7473(5) 0.2234(3) 0.69743(15) 0.0200(9) Uani 1 1 d . . . . .
H211 H 0.782114 0.241524 0.731865 0.024 Uiso 1 1 calc R U . . .
C212 C 0.8447(4) 0.2486(3) 0.66132(14) 0.0170(8) Uani 1 1 d . . . . .
H212 H 0.946575 0.282376 0.671903 0.020 Uiso 1 1 calc R U . . .
N51 N 1.2309(3) 0.3264(3) 0.52956(12) 0.0138(7) Uani 1 1 d . . . . .
O51 O 1.1720(3) 0.3036(2) 0.39991(10) 0.0191(6) Uani 1 1 d . . . . .
O52 O 1.0238(3) 0.3079(2) 0.46062(10) 0.0165(6) Uani 1 1 d . . . . .
O53 O 1.1323(3) 0.3091(2) 0.61815(10) 0.0176(6) Uani 1 1 d . . . . .
O54 O 1.3584(3) 0.3500(2) 0.65295(10) 0.0230(7) Uani 1 1 d . . . . .
C51 C 1.1467(4) 0.3119(3) 0.44490(14) 0.0152(8) Uani 1 1 d . . . . .
C52 C 1.2702(4) 0.3312(3) 0.48328(14) 0.0133(8) Uani 1 1 d . . . . .
C53 C 1.4139(4) 0.3550(3) 0.47264(15) 0.0157(8) Uani 1 1 d . . . . .
H53 H 1.440209 0.356615 0.439506 0.019 Uiso 1 1 calc R U . . .
C54 C 1.5201(4) 0.3768(3) 0.51205(15) 0.0173(9) Uani 1 1 d . . . . .
H54 H 1.620742 0.396301 0.506244 0.021 Uiso 1 1 calc R U . . .
C55 C 1.4769(5) 0.3698(3) 0.56022(15) 0.0177(9) Uani 1 1 d . . . . .
H55 H 1.546546 0.382695 0.587442 0.021 Uiso 1 1 calc R U . . .
C56 C 1.3303(4) 0.3435(3) 0.56653(14) 0.0153(8) Uani 1 1 d . . . . .
C57 C 1.2727(4) 0.3340(3) 0.61719(14) 0.0155(8) Uani 1 1 d . . . . .
Bi3 Bi 0.46714(2) 0.34981(2) 0.09634(2) 0.01416(4) Uani 1 1 d . . . . .
Bi4 Bi 0.48887(2) 0.29262(2) -0.09636(2) 0.01495(4) Uani 1 1 d . . . . .
Cl5 Cl 0.26066(12) 0.15897(8) 0.08263(4) 0.0234(2) Uani 1 1 d . . . . .
Cl6 Cl 0.66487(11) 0.55043(8) 0.12093(4) 0.0210(2) Uani 1 1 d . . . . .
Cl7 Cl 0.28692(12) 0.43740(9) 0.06631(4) 0.0253(2) Uani 1 1 d . . . . .
Cl8 Cl 0.48833(12) 0.10772(8) -0.10984(4) 0.0250(2) Uani 1 1 d . . . . .
N31 N 0.4067(4) 0.4079(3) 0.18131(12) 0.0161(7) Uani 1 1 d . . . . .
N32 N 0.5546(4) 0.2718(3) 0.15866(12) 0.0175(7) Uani 1 1 d . . . . .
C31 C 0.3443(4) 0.4799(3) 0.19235(15) 0.0184(9) Uani 1 1 d . . . . .
H31 H 0.315966 0.505479 0.166016 0.022 Uiso 1 1 calc R U . . .
C32 C 0.3186(5) 0.5195(3) 0.24121(16) 0.0214(9) Uani 1 1 d . . . . .
H32 H 0.274988 0.572046 0.247938 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3568(4) 0.4818(3) 0.27977(15) 0.0197(9) Uani 1 1 d . . . . .
H33 H 0.340137 0.508321 0.313280 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4206(4) 0.4038(3) 0.26894(15) 0.0181(9) Uani 1 1 d . . . . .
C35 C 0.4463(4) 0.3702(3) 0.21877(15) 0.0160(8) Uani 1 1 d . . . . .
C36 C 0.4578(4) 0.3548(3) 0.30753(16) 0.0213(9) Uani 1 1 d . . . . .
H36 H 0.441200 0.376549 0.341576 0.026 Uiso 1 1 calc R U . . .
C37 C 0.5145(4) 0.2802(4) 0.29355(15) 0.0212(9) Uani 1 1 d . . . . .
H37 H 0.535047 0.247368 0.318258 0.025 Uiso 1 1 calc R U . . .
C38 C 0.5467(4) 0.2461(3) 0.24345(15) 0.0191(9) Uani 1 1 d . . . . .
C39 C 0.5171(4) 0.2940(3) 0.20644(15) 0.0171(9) Uani 1 1 d . . . . .
C310 C 0.6110(5) 0.1691(3) 0.22872(16) 0.0214(9) Uani 1 1 d . . . . .
H310 H 0.629613 0.132836 0.252163 0.026 Uiso 1 1 calc R U . . .
C311 C 0.6469(5) 0.1465(3) 0.18036(16) 0.0226(9) Uani 1 1 d . . . . .
H311 H 0.691078 0.094979 0.170042 0.027 Uiso 1 1 calc R U . . .
C312 C 0.6174(5) 0.2007(3) 0.14656(16) 0.0224(10) Uani 1 1 d . . . . .
H312 H 0.643822 0.185425 0.113290 0.027 Uiso 1 1 calc R U . . .
N41 N 0.2217(4) 0.1911(3) -0.08188(13) 0.0196(8) Uani 1 1 d . . . . .
N42 N 0.3064(4) 0.2175(3) -0.17456(12) 0.0182(7) Uani 1 1 d . . . . .
C41 C 0.1828(5) 0.1727(4) -0.03768(16) 0.0243(10) Uani 1 1 d . . . . .
H41 H 0.257482 0.191091 -0.011318 0.029 Uiso 1 1 calc R U . . .
C42 C 0.0364(5) 0.1275(4) -0.02822(17) 0.0263(10) Uani 1 1 d . . . . .
H42 H 0.012415 0.114780 0.003851 0.032 Uiso 1 1 calc R U . . .
C43 C -0.0716(5) 0.1017(3) -0.06587(17) 0.0239(10) Uani 1 1 d . . . . .
H43 H -0.171743 0.072607 -0.059816 0.029 Uiso 1 1 calc R U . . .
C44 C -0.0346(5) 0.1183(3) -0.11355(16) 0.0214(9) Uani 1 1 d . . . . .
C45 C 0.1155(4) 0.1620(3) -0.12008(15) 0.0173(8) Uani 1 1 d . . . . .
C46 C -0.1419(5) 0.0954(3) -0.15420(17) 0.0233(10) Uani 1 1 d . . . . .
H46 H -0.243197 0.066282 -0.149691 0.028 Uiso 1 1 calc R U . . .
C47 C -0.1003(5) 0.1148(3) -0.19906(16) 0.0227(9) Uani 1 1 d . . . . .
H47 H -0.173301 0.100683 -0.225406 0.027 Uiso 1 1 calc R U . . .
C48 C 0.0507(5) 0.1560(3) -0.20766(15) 0.0193(9) Uani 1 1 d . . . . .
C49 C 0.1591(5) 0.1786(3) -0.16838(15) 0.0179(9) Uani 1 1 d . . . . .
C410 C 0.0975(5) 0.1773(4) -0.25382(16) 0.0252(10) Uani 1 1 d . . . . .
H410 H 0.027742 0.164120 -0.281069 0.030 Uiso 1 1 calc R U . . .
C411 C 0.2451(5) 0.2174(4) -0.25904(16) 0.0233(10) Uani 1 1 d . . . . .
H411 H 0.278599 0.232720 -0.289874 0.028 Uiso 1 1 calc R U . . .
C412 C 0.3451(5) 0.2353(3) -0.21871(15) 0.0216(9) Uani 1 1 d . . . . .
H412 H 0.446747 0.261759 -0.223167 0.026 Uiso 1 1 calc R U . . .
N61 N 0.7404(4) 0.3286(3) -0.06689(12) 0.0145(7) Uani 1 1 d . . . . .
O61 O 0.6902(3) 0.3129(3) 0.05874(10) 0.0251(7) Uani 1 1 d . . . . .
O62 O 0.5342(3) 0.3040(2) -0.00281(10) 0.0200(6) Uani 1 1 d . . . . .
O63 O 0.6379(3) 0.3107(2) -0.15989(10) 0.0182(6) Uani 1 1 d . . . . .
O64 O 0.8641(3) 0.3579(2) -0.18452(10) 0.0230(7) Uani 1 1 d . . . . .
C61 C 0.6609(4) 0.3145(3) 0.01461(15) 0.0159(8) Uani 1 1 d . . . . .
C62 C 0.7817(4) 0.3336(3) -0.01947(14) 0.0148(8) Uani 1 1 d . . . . .
C63 C 0.9270(5) 0.3573(3) -0.00365(15) 0.0197(9) Uani 1 1 d . . . . .
H63 H 0.955117 0.359445 0.029895 0.024 Uiso 1 1 calc R U . . .
C64 C 1.0315(5) 0.3781(3) -0.03823(15) 0.0196(9) Uani 1 1 d . . . . .
H64 H 1.132096 0.395147 -0.028341 0.024 Uiso 1 1 calc R U . . .
C65 C 0.9872(4) 0.3736(3) -0.08708(15) 0.0156(8) Uani 1 1 d . . . . .
H65 H 1.056545 0.388140 -0.111058 0.019 Uiso 1 1 calc R U . . .
C66 C 0.8384(4) 0.3471(3) -0.10005(14) 0.0160(8) Uani 1 1 d . . . . .
C67 C 0.7785(5) 0.3390(3) -0.15264(15) 0.0180(9) Uani 1 1 d . . . . .
N71 N 0.2494(5) 0.0377(4) 0.34178(17) 0.0397(11) Uani 1 1 d . . . . .
C71 C 0.1443(5) 0.0281(4) 0.36025(17) 0.0258(10) Uani 1 1 d . . . . .
C72 C 0.0089(5) 0.0163(4) 0.38318(18) 0.0339(12) Uani 1 1 d . . . . .
H72A H -0.047089 -0.059620 0.380483 0.051 Uiso 1 1 calc R U . . .
H72B H -0.048934 0.046210 0.365986 0.051 Uiso 1 1 calc R U . . .
H72C H 0.030897 0.054344 0.418640 0.051 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N11 Bi1 N12 66.94(11) . . ?
N11 Bi1 O51 135.11(10) . . ?
N12 Bi1 O51 75.70(10) . . ?
N11 Bi1 Cl1 96.57(8) . . ?
N12 Bi1 Cl1 78.85(8) . . ?
O51 Bi1 Cl1 99.81(7) . . ?
N11 Bi1 Cl2 80.95(8) . . ?
N12 Bi1 Cl2 96.32(8) . . ?
O51 Bi1 Cl2 79.30(7) . . ?
Cl1 Bi1 Cl2 175.14(3) . . ?
N11 Bi1 Cl3 86.21(8) . . ?
N12 Bi1 Cl3 151.97(8) . . ?
O51 Bi1 Cl3 132.01(7) . . ?
Cl1 Bi1 Cl3 97.24(3) . . ?
Cl2 Bi1 Cl3 86.79(3) . . ?
O53 Bi2 N51 68.14(10) . . ?
O53 Bi2 Cl4 85.75(8) . . ?
N51 Bi2 Cl4 78.75(8) . . ?
O53 Bi2 N22 77.23(10) . . ?
N51 Bi2 N22 142.52(10) . . ?
Cl4 Bi2 N22 84.97(8) . . ?
O53 Bi2 O52 132.55(9) . . ?
N51 Bi2 O52 64.42(9) . . ?
Cl4 Bi2 O52 84.33(7) . . ?
N22 Bi2 O52 147.18(9) . . ?
O53 Bi2 N21 139.29(10) . . ?
N51 Bi2 N21 141.20(10) . . ?
Cl4 Bi2 N21 77.75(8) . . ?
N22 Bi2 N21 64.56(10) . . ?
O52 Bi2 N21 82.87(9) . . ?
C11 N11 C15 118.6(3) . . ?
C11 N11 Bi1 122.8(3) . . ?
C15 N11 Bi1 118.5(3) . . ?
C112 N12 C19 119.3(3) . . ?
C112 N12 Bi1 122.8(3) . . ?
C19 N12 Bi1 117.5(3) . . ?
N11 C11 C12 123.0(4) . . ?
N11 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 118.1(4) . . ?
C15 C14 C16 119.1(4) . . ?
C13 C14 C16 122.7(4) . . ?
N11 C15 C14 121.6(4) . . ?
N11 C15 C19 117.8(4) . . ?
C14 C15 C19 120.6(4) . . ?
C17 C16 C14 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C14 C16 H16 120.1 . . ?
C16 C17 C18 121.8(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C110 116.6(4) . . ?
C19 C18 C17 119.7(4) . . ?
C110 C18 C17 123.8(4) . . ?
N12 C19 C18 122.4(4) . . ?
N12 C19 C15 118.8(3) . . ?
C18 C19 C15 118.8(4) . . ?
C111 C110 C18 119.8(4) . . ?
C111 C110 H110 120.1 . . ?
C18 C110 H110 120.1 . . ?
C110 C111 C112 119.4(4) . . ?
C110 C111 H111 120.3 . . ?
C112 C111 H111 120.3 . . ?
N12 C112 C111 122.5(4) . . ?
N12 C112 H112 118.8 . . ?
C111 C112 H112 118.8 . . ?
C21 N21 C25 118.2(3) . . ?
C21 N21 Bi2 123.3(3) . . ?
C25 N21 Bi2 118.5(2) . . ?
C212 N22 C29 118.5(3) . . ?
C212 N22 Bi2 121.1(3) . . ?
C29 N22 Bi2 119.6(2) . . ?
N21 C21 C22 123.0(4) . . ?
N21 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 119.1(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C26 120.6(4) . . ?
C25 C24 C23 117.2(4) . . ?
C26 C24 C23 122.2(4) . . ?
N21 C25 C24 123.0(4) . . ?
N21 C25 C29 118.2(3) . . ?
C24 C25 C29 118.7(4) . . ?
C27 C26 C24 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C24 C26 H26 119.8 . . ?
C26 C27 C28 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 C210 117.1(4) . . ?
C27 C28 C210 122.7(4) . . ?
N22 C29 C28 122.3(3) . . ?
N22 C29 C25 118.8(3) . . ?
C28 C29 C25 118.9(3) . . ?
C211 C210 C28 119.8(4) . . ?
C211 C210 H210 120.1 . . ?
C28 C210 H210 120.1 . . ?
C210 C211 C212 118.9(4) . . ?
C210 C211 H211 120.5 . . ?
C212 C211 H211 120.5 . . ?
N22 C212 C211 123.2(4) . . ?
N22 C212 H212 118.4 . . ?
C211 C212 H212 118.4 . . ?
C56 N51 C52 120.4(3) . . ?
C56 N51 Bi2 116.6(3) . . ?
C52 N51 Bi2 122.8(2) . . ?
C51 O51 Bi1 97.2(2) . . ?
C51 O52 Bi2 119.4(2) . . ?
C57 O53 Bi2 123.3(2) . . ?
O51 C51 O52 123.9(4) . . ?
O51 C51 C52 118.4(4) . . ?
O52 C51 C52 117.6(3) . . ?
N51 C52 C53 121.7(4) . . ?
N51 C52 C51 115.0(3) . . ?
C53 C52 C51 123.3(3) . . ?
C52 C53 C54 118.1(4) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 H53 121.0 . . ?
C53 C54 C55 119.6(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 117.5(4) . . ?
C56 C55 H55 121.2 . . ?
C54 C55 H55 121.2 . . ?
N51 C56 C55 122.7(4) . . ?
N51 C56 C57 115.8(3) . . ?
C55 C56 C57 121.5(3) . . ?
O54 C57 O53 125.3(4) . . ?
O54 C57 C56 119.2(4) . . ?
O53 C57 C56 115.4(3) . . ?
N31 Bi3 N32 66.89(11) . . ?
N31 Bi3 O61 134.59(10) . . ?
N32 Bi3 O61 76.02(10) . . ?
N31 Bi3 Cl5 92.78(8) . . ?
N32 Bi3 Cl5 77.61(8) . . ?
O61 Bi3 Cl5 104.18(8) . . ?
N31 Bi3 Cl7 86.54(8) . . ?
N32 Bi3 Cl7 151.32(8) . . ?
O61 Bi3 Cl7 132.59(7) . . ?
Cl5 Bi3 Cl7 93.85(4) . . ?
N31 Bi3 Cl6 80.34(8) . . ?
N32 Bi3 Cl6 100.08(8) . . ?
O61 Bi3 Cl6 81.37(7) . . ?
Cl5 Bi3 Cl6 173.09(3) . . ?
Cl7 Bi3 Cl6 85.12(3) . . ?
O63 Bi4 N61 68.81(10) . . ?
O63 Bi4 Cl8 86.31(8) . . ?
N61 Bi4 Cl8 79.06(8) . . ?
O63 Bi4 N42 77.19(10) . . ?
N61 Bi4 N42 143.16(11) . . ?
Cl8 Bi4 N42 85.17(8) . . ?
O63 Bi4 O62 133.37(9) . . ?
N61 Bi4 O62 64.56(10) . . ?
Cl8 Bi4 O62 85.47(7) . . ?
N42 Bi4 O62 147.18(10) . . ?
O63 Bi4 N41 140.05(10) . . ?
N61 Bi4 N41 141.95(11) . . ?
Cl8 Bi4 N41 79.48(8) . . ?
N42 Bi4 N41 64.63(11) . . ?
O62 Bi4 N41 82.75(10) . . ?
C31 N31 C35 119.1(4) . . ?
C31 N31 Bi3 121.6(3) . . ?
C35 N31 Bi3 119.1(3) . . ?
C312 N32 C39 118.5(4) . . ?
C312 N32 Bi3 123.7(3) . . ?
C39 N32 Bi3 117.2(3) . . ?
N31 C31 C32 122.3(4) . . ?
N31 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 119.3(4) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C35 117.5(4) . . ?
C33 C34 C36 122.9(4) . . ?
C35 C34 C36 119.6(4) . . ?
N31 C35 C34 122.1(4) . . ?
N31 C35 C39 118.5(4) . . ?
C34 C35 C39 119.3(4) . . ?
C37 C36 C34 118.5(4) . . ?
C37 C36 H36 120.7 . . ?
C34 C36 H36 120.7 . . ?
C36 C37 C38 123.8(4) . . ?
C36 C37 H37 118.1 . . ?
C38 C37 H37 118.1 . . ?
C310 C38 C39 117.2(4) . . ?
C310 C38 C37 124.0(4) . . ?
C39 C38 C37 118.8(4) . . ?
N32 C39 C38 122.4(4) . . ?
N32 C39 C35 117.8(4) . . ?
C38 C39 C35 119.8(4) . . ?
C311 C310 C38 119.9(4) . . ?
C311 C310 H310 120.1 . . ?
C38 C310 H310 120.1 . . ?
C310 C311 C312 118.8(4) . . ?
C310 C311 H311 120.6 . . ?
C312 C311 H311 120.6 . . ?
N32 C312 C311 123.1(4) . . ?
N32 C312 H312 118.4 . . ?
C311 C312 H312 118.4 . . ?
C41 N41 C45 118.8(4) . . ?
C41 N41 Bi4 122.5(3) . . ?
C45 N41 Bi4 118.6(3) . . ?
C412 N42 C49 118.0(4) . . ?
C412 N42 Bi4 122.1(3) . . ?
C49 N42 Bi4 118.3(2) . . ?
N41 C41 C42 122.7(4) . . ?
N41 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C43 C42 C41 118.9(4) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 120.0(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 117.3(4) . . ?
C43 C44 C46 122.9(4) . . ?
C45 C44 C46 119.8(4) . . ?
N41 C45 C44 122.2(4) . . ?
N41 C45 C49 118.4(4) . . ?
C44 C45 C49 119.4(4) . . ?
C47 C46 C44 120.5(4) . . ?
C47 C46 H46 119.7 . . ?
C44 C46 H46 119.7 . . ?
C46 C47 C48 121.4(4) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C410 C48 C49 117.9(4) . . ?
C410 C48 C47 122.8(4) . . ?
C49 C48 C47 119.4(4) . . ?
N42 C49 C48 122.0(4) . . ?
N42 C49 C45 118.6(4) . . ?
C48 C49 C45 119.4(4) . . ?
C411 C410 C48 119.2(4) . . ?
C411 C410 H410 120.4 . . ?
C48 C410 H410 120.4 . . ?
C410 C411 C412 119.3(4) . . ?
C410 C411 H411 120.3 . . ?
C412 C411 H411 120.3 . . ?
N42 C412 C411 123.5(4) . . ?
N42 C412 H412 118.2 . . ?
C411 C412 H412 118.2 . . ?
C66 N61 C62 120.6(3) . . ?
C66 N61 Bi4 116.4(3) . . ?
C62 N61 Bi4 123.0(3) . . ?
C61 O61 Bi3 97.6(2) . . ?
C61 O62 Bi4 119.0(2) . . ?
C67 O63 Bi4 122.7(2) . . ?
O61 C61 O62 123.5(4) . . ?
O61 C61 C62 118.7(4) . . ?
O62 C61 C62 117.8(3) . . ?
N61 C62 C63 121.4(4) . . ?
N61 C62 C61 115.3(3) . . ?
C63 C62 C61 123.4(3) . . ?
C62 C63 C64 118.4(4) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
C65 C64 C63 119.5(4) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 118.2(4) . . ?
C64 C65 H65 120.9 . . ?
C66 C65 H65 120.9 . . ?
N61 C66 C65 121.8(4) . . ?
N61 C66 C67 115.9(4) . . ?
C65 C66 C67 122.3(4) . . ?
O64 C67 O63 125.2(4) . . ?
O64 C67 C66 118.9(4) . . ?
O63 C67 C66 115.9(3) . . ?
N71 C71 C72 179.0(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
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 N11 2.454(3) . ?
Bi1 N12 2.481(3) . ?
Bi1 O51 2.550(3) . ?
Bi1 Cl1 2.6678(10) . ?
Bi1 Cl2 2.6699(10) . ?
Bi1 Cl3 2.7021(10) . ?
Bi2 O53 2.287(3) . ?
Bi2 N51 2.441(3) . ?
Bi2 Cl4 2.4917(10) . ?
Bi2 N22 2.532(3) . ?
Bi2 O52 2.561(3) . ?
Bi2 N21 2.588(3) . ?
N11 C11 1.330(5) . ?
N11 C15 1.372(5) . ?
N12 C112 1.321(5) . ?
N12 C19 1.358(5) . ?
C11 C12 1.396(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.410(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(5) . ?
C14 C16 1.451(6) . ?
C15 C19 1.422(6) . ?
C16 C17 1.343(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.427(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(5) . ?
C18 C110 1.423(6) . ?
C110 C111 1.367(6) . ?
C110 H110 0.9500 . ?
C111 C112 1.393(6) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
N21 C21 1.336(5) . ?
N21 C25 1.347(5) . ?
N22 C212 1.328(5) . ?
N22 C29 1.358(5) . ?
C21 C22 1.393(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.418(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.410(5) . ?
C24 C26 1.416(5) . ?
C25 C29 1.443(5) . ?
C26 C27 1.352(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.415(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.411(5) . ?
C28 C210 1.417(5) . ?
C210 C211 1.370(6) . ?
C210 H210 0.9500 . ?
C211 C212 1.395(5) . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?
N51 C56 1.322(5) . ?
N51 C52 1.339(5) . ?
O51 C51 1.250(4) . ?
O52 C51 1.268(5) . ?
O53 C57 1.295(5) . ?
O54 C57 1.215(5) . ?
C51 C52 1.507(5) . ?
C52 C53 1.375(5) . ?
C53 C54 1.400(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.405(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.373(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.519(5) . ?
Bi3 N31 2.442(3) . ?
Bi3 N32 2.501(3) . ?
Bi3 O61 2.585(3) . ?
Bi3 Cl5 2.6333(10) . ?
Bi3 Cl7 2.6785(11) . ?
Bi3 Cl6 2.6864(10) . ?
Bi4 O63 2.281(3) . ?
Bi4 N61 2.427(3) . ?
Bi4 Cl8 2.4917(11) . ?
Bi4 N42 2.554(3) . ?
Bi4 O62 2.563(3) . ?
Bi4 N41 2.574(3) . ?
N31 C31 1.323(5) . ?
N31 C35 1.360(5) . ?
N32 C312 1.318(5) . ?
N32 C39 1.363(5) . ?
C31 C32 1.393(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(5) . ?
C34 C36 1.481(6) . ?
C35 C39 1.435(6) . ?
C36 C37 1.322(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.428(6) . ?
C37 H37 0.9500 . ?
C38 C310 1.405(6) . ?
C38 C39 1.407(6) . ?
C310 C311 1.373(6) . ?
C310 H310 0.9500 . ?
C311 C312 1.398(6) . ?
C311 H311 0.9500 . ?
C312 H312 0.9500 . ?
N41 C41 1.325(5) . ?
N41 C45 1.357(5) . ?
N42 C412 1.321(5) . ?
N42 C49 1.375(5) . ?
C41 C42 1.398(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.367(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.406(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.407(6) . ?
C44 C46 1.428(6) . ?
C45 C49 1.437(5) . ?
C46 C47 1.352(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.427(6) . ?
C47 H47 0.9500 . ?
C48 C410 1.406(6) . ?
C48 C49 1.409(6) . ?
C410 C411 1.374(6) . ?
C410 H410 0.9500 . ?
C411 C412 1.392(6) . ?
C411 H411 0.9500 . ?
C412 H412 0.9500 . ?
N61 C66 1.325(5) . ?
N61 C62 1.340(5) . ?
O61 C61 1.250(5) . ?
O62 C61 1.273(5) . ?
O63 C67 1.292(5) . ?
O64 C67 1.222(5) . ?
C61 C62 1.499(5) . ?
C62 C63 1.385(6) . ?
C63 C64 1.399(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.520(5) . ?
N71 C71 1.128(6) . ?
C71 C72 1.444(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
