#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/35/7003556.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_7003556
loop_
_publ_author_name
'Breunig, Hans J.'
'Königsmann, Lucia'
'Lork, Enno'
'Nema, Mihai'
'Philipp, Nicky'
'Silvestru, Cristian'
'Soran, Albert'
'Varga, Richard A.'
'Wagner, Roxana'
_publ_section_title
;
 Hypervalent organobismuth(iii) carbonate, chalcogenides and halides
 with the pendant arm ligands 2-(Me2NCH2)C6H4 and 2,6-(Me2NCH2)2C6H3
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1831
_journal_page_last               1842
_journal_paper_doi               10.1039/b717127g
_journal_year                    2008
_chemical_formula_moiety         'C37 H48 Bi2 N4 O3, C6 H6'
_chemical_formula_sum            'C43 H54 Bi2 N4 O3'
_chemical_formula_weight         1092.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.170(10)
_cell_angle_beta                 92.64(2)
_cell_angle_gamma                109.550(10)
_cell_formula_units_Z            2
_cell_length_a                   13.902(2)
_cell_length_b                   14.011(2)
_cell_length_c                   14.107(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      12.655
_cell_measurement_theta_min      2.952
_cell_volume                     2541.6(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Diamond, Crystal Impact'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13112
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        'random variation +/-2.0'
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.949
_exptl_absorpt_correction_T_max  0.1676
_exptl_absorpt_correction_T_min  0.1030
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'Stuart & Walker, Acta Cryst A, 1983'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.946
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         11503
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0877P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                8614
_reflns_number_total             11503
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b717127g.txt
_cod_data_source_block           rw12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'refdelF' changed to
'refdelf' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7003556
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.33246(2) 0.57092(2) 0.143542(19) 0.03038(10) Uani 1 1 d . . .
Bi2 Bi 0.43750(2) 0.81813(2) 0.529515(19) 0.03230(10) Uani 1 1 d . . .
C37 C 0.4319(6) 0.7178(6) 0.3242(6) 0.0326(16) Uani 1 1 d . . .
O1 O 0.3511(5) 0.6604(4) 0.3484(4) 0.0400(12) Uani 1 1 d . . .
O2 O 0.4525(4) 0.7095(4) 0.2362(4) 0.0400(13) Uani 1 1 d . . .
O3 O 0.4996(4) 0.7902(4) 0.3864(4) 0.0358(12) Uani 1 1 d . . .
C1 C 0.4296(5) 0.6218(6) 0.0246(5) 0.0331(16) Uani 1 1 d . . .
C2 C 0.5011(7) 0.7214(6) 0.0324(6) 0.0411(18) Uani 1 1 d . . .
H2 H 0.5088 0.7712 0.0891 0.049 Uiso 1 1 calc R . .
C3 C 0.5613(7) 0.7485(8) -0.0425(7) 0.050(2) Uani 1 1 d . . .
H3 H 0.6095 0.8162 -0.0373 0.061 Uiso 1 1 calc R . .
C4 C 0.5489(7) 0.6733(8) -0.1258(7) 0.052(2) Uani 1 1 d . . .
H4 H 0.5896 0.6895 -0.1773 0.062 Uiso 1 1 calc R . .
C5 C 0.4765(7) 0.5748(7) -0.1322(6) 0.045(2) Uani 1 1 d . . .
H5 H 0.4679 0.5244 -0.1886 0.054 Uiso 1 1 calc R . .
C6 C 0.4177(6) 0.5498(6) -0.0590(6) 0.0351(16) Uani 1 1 d . . .
C7 C 0.3466(6) 0.4444(7) -0.0663(6) 0.0414(19) Uani 1 1 d . . .
H7A H 0.3810 0.4047 -0.0344 0.050 Uiso 1 1 calc R . .
H7B H 0.3285 0.4114 -0.1353 0.050 Uiso 1 1 calc R . .
N1 N 0.2515(5) 0.4404(5) -0.0217(5) 0.0410(16) Uani 1 1 d . . .
C8 C 0.1870(7) 0.4758(8) -0.0853(7) 0.056(2) Uani 1 1 d . . .
H8A H 0.2259 0.5457 -0.0944 0.083 Uiso 1 1 calc R . .
H8B H 0.1248 0.4758 -0.0553 0.083 Uiso 1 1 calc R . .
H8C H 0.1678 0.4292 -0.1481 0.083 Uiso 1 1 calc R . .
C9 C 0.1956(7) 0.3372(6) -0.0010(7) 0.049(2) Uani 1 1 d . . .
H9A H 0.1728 0.2872 -0.0617 0.073 Uiso 1 1 calc R . .
H9B H 0.1358 0.3392 0.0323 0.073 Uiso 1 1 calc R . .
H9C H 0.2412 0.3168 0.0401 0.073 Uiso 1 1 calc R . .
C10 C 0.2288(6) 0.6608(6) 0.1176(6) 0.0369(17) Uani 1 1 d . . .
C11 C 0.2511(7) 0.7298(7) 0.0535(7) 0.049(2) Uani 1 1 d . . .
H11 H 0.3096 0.7369 0.0191 0.059 Uiso 1 1 calc R . .
C12 C 0.1909(9) 0.7881(8) 0.0384(8) 0.063(3) Uani 1 1 d . . .
H12 H 0.2074 0.8339 -0.0061 0.076 Uiso 1 1 calc R . .
C13 C 0.1081(8) 0.7790(7) 0.0878(8) 0.059(3) Uani 1 1 d . . .
H13 H 0.0663 0.8188 0.0777 0.071 Uiso 1 1 calc R . .
C14 C 0.0833(6) 0.7121(7) 0.1534(7) 0.052(2) Uani 1 1 d . . .
H14 H 0.0256 0.7071 0.1884 0.062 Uiso 1 1 calc R . .
C15 C 0.1441(6) 0.6521(6) 0.1674(7) 0.0425(19) Uani 1 1 d . . .
C16 C 0.1219(7) 0.5865(7) 0.2459(6) 0.047(2) Uani 1 1 d . . .
H16A H 0.1790 0.6153 0.2985 0.056 Uiso 1 1 calc R . .
H16B H 0.0585 0.5894 0.2734 0.056 Uiso 1 1 calc R . .
N2 N 0.1093(5) 0.4790(6) 0.2086(5) 0.0443(17) Uani 1 1 d . . .
C17 C 0.1208(8) 0.4266(8) 0.2865(8) 0.060(3) Uani 1 1 d . . .
H17A H 0.1835 0.4682 0.3290 0.091 Uiso 1 1 calc R . .
H17B H 0.1252 0.3594 0.2598 0.091 Uiso 1 1 calc R . .
H17C H 0.0614 0.4167 0.3236 0.091 Uiso 1 1 calc R . .
C18 C 0.0124(7) 0.4240(7) 0.1523(8) 0.058(3) Uani 1 1 d . . .
H18A H -0.0431 0.4289 0.1910 0.087 Uiso 1 1 calc R . .
H18B H 0.0053 0.3515 0.1328 0.087 Uiso 1 1 calc R . .
H18C H 0.0087 0.4541 0.0947 0.087 Uiso 1 1 calc R . .
C19 C 0.5900(6) 0.9515(5) 0.5676(5) 0.0345(16) Uani 1 1 d . . .
C20 C 0.6707(6) 0.9615(7) 0.5142(6) 0.0421(19) Uani 1 1 d . . .
H20 H 0.6658 0.9107 0.4592 0.051 Uiso 1 1 calc R . .
C21 C 0.7593(7) 1.0456(7) 0.5403(7) 0.048(2) Uani 1 1 d . . .
H21 H 0.8151 1.0534 0.5023 0.058 Uiso 1 1 calc R . .
C22 C 0.7677(7) 1.1192(7) 0.6219(7) 0.055(2) Uani 1 1 d . . .
H22 H 0.8286 1.1777 0.6397 0.067 Uiso 1 1 calc R . .
C23 C 0.6885(7) 1.1062(7) 0.6748(7) 0.052(2) Uani 1 1 d . . .
H23 H 0.6953 1.1553 0.7319 0.063 Uiso 1 1 calc R . .
C24 C 0.5975(7) 1.0243(6) 0.6498(6) 0.0398(18) Uani 1 1 d . . .
C25 C 0.5065(7) 1.0178(6) 0.7048(6) 0.046(2) Uani 1 1 d . . .
H25A H 0.5303 1.0574 0.7713 0.055 Uiso 1 1 calc R . .
H25B H 0.4626 1.0492 0.6734 0.055 Uiso 1 1 calc R . .
N3 N 0.4463(6) 0.9113(5) 0.7088(5) 0.0431(16) Uani 1 1 d . . .
C26 C 0.3425(8) 0.9031(8) 0.7333(8) 0.061(3) Uani 1 1 d . . .
H26A H 0.3013 0.8305 0.7305 0.091 Uiso 1 1 calc R . .
H26B H 0.3103 0.9316 0.6871 0.091 Uiso 1 1 calc R . .
H26C H 0.3469 0.9417 0.7986 0.091 Uiso 1 1 calc R . .
C27 C 0.4957(9) 0.8723(8) 0.7799(7) 0.059(3) Uani 1 1 d . . .
H27A H 0.5640 0.8756 0.7625 0.089 Uiso 1 1 calc R . .
H27B H 0.4540 0.8006 0.7809 0.089 Uiso 1 1 calc R . .
H27C H 0.5022 0.9144 0.8440 0.089 Uiso 1 1 calc R . .
C28 C 0.4999(6) 0.7025(6) 0.5807(6) 0.0376(17) Uani 1 1 d . . .
C29 C 0.6051(7) 0.7259(7) 0.6018(6) 0.0421(19) Uani 1 1 d . . .
H29 H 0.6514 0.7924 0.5981 0.051 Uiso 1 1 calc R . .
C30 C 0.6423(7) 0.6531(7) 0.6280(6) 0.046(2) Uani 1 1 d . . .
H30 H 0.7140 0.6699 0.6431 0.056 Uiso 1 1 calc R . .
C31 C 0.5767(8) 0.5571(7) 0.6324(6) 0.049(2) Uani 1 1 d . . .
H31 H 0.6029 0.5071 0.6499 0.058 Uiso 1 1 calc R . .
C32 C 0.4720(8) 0.5322(7) 0.6114(6) 0.049(2) Uani 1 1 d . . .
H32 H 0.4263 0.4655 0.6154 0.058 Uiso 1 1 calc R . .
C33 C 0.4336(7) 0.6055(6) 0.5842(6) 0.0416(19) Uani 1 1 d . . .
C34 C 0.3191(7) 0.5748(7) 0.5544(6) 0.047(2) Uani 1 1 d . . .
H34A H 0.3087 0.5825 0.4865 0.056 Uiso 1 1 calc R . .
H34B H 0.2849 0.5013 0.5579 0.056 Uiso 1 1 calc R . .
N4 N 0.2712(6) 0.6368(6) 0.6152(6) 0.0491(18) Uani 1 1 d . . .
C35 C 0.2565(8) 0.6059(9) 0.7090(7) 0.063(3) Uani 1 1 d . . .
H35A H 0.2087 0.5347 0.7001 0.094 Uiso 1 1 calc R . .
H35B H 0.2285 0.6516 0.7494 0.094 Uiso 1 1 calc R . .
H35C H 0.3227 0.6105 0.7406 0.094 Uiso 1 1 calc R . .
C36 C 0.1721(8) 0.6272(11) 0.5715(10) 0.082(4) Uani 1 1 d . . .
H36A H 0.1803 0.6570 0.5127 0.123 Uiso 1 1 calc R . .
H36B H 0.1394 0.6639 0.6169 0.123 Uiso 1 1 calc R . .
H36C H 0.1291 0.5542 0.5549 0.123 Uiso 1 1 calc R . .
C38 C 0.0320(17) 0.1219(16) 0.1474(18) 0.075(8) Uani 0.50 1 d PD . .
H38 H -0.0170 0.1443 0.1173 0.090 Uiso 0.50 1 calc PR . .
C39 C 0.097(2) 0.0936(19) 0.0968(12) 0.124(17) Uani 0.50 1 d PD . .
H39 H 0.0902 0.0876 0.0286 0.149 Uiso 0.50 1 calc PR . .
C40 C 0.1705(15) 0.0735(15) 0.140(2) 0.100(11) Uani 0.50 1 d PD . .
H40 H 0.2234 0.0620 0.1043 0.120 Uiso 0.50 1 calc PR . .
C41 C 0.1718(16) 0.0693(15) 0.231(2) 0.084(10) Uani 0.50 1 d PD . .
H41 H 0.2203 0.0460 0.2607 0.101 Uiso 0.50 1 calc PR . .
C42 C 0.1067(19) 0.0970(17) 0.2814(13) 0.091(11) Uani 0.50 1 d PD . .
H42 H 0.1119 0.1009 0.3494 0.110 Uiso 0.50 1 calc PR . .
C43 C 0.0344(17) 0.1195(14) 0.2390(18) 0.139(14) Uani 0.50 1 d PDU . .
H43 H -0.0167 0.1342 0.2749 0.167 Uiso 0.50 1 calc PR . .
C44 C 0.1108(15) 0.1475(17) 0.7320(17) 0.099(13) Uani 0.50 1 d PD A 1
H44 H 0.0638 0.1087 0.7703 0.118 Uiso 0.50 1 calc PR A 1
C45 C 0.2082(17) 0.1641(14) 0.7484(14) 0.093(8) Uani 0.50 1 d PDU A 1
H45 H 0.2325 0.1373 0.7985 0.112 Uiso 0.50 1 calc PR A 1
C46 C 0.2723(11) 0.2174(17) 0.6965(19) 0.097(9) Uani 0.50 1 d PDU A 1
H46 H 0.3435 0.2290 0.7080 0.117 Uiso 0.50 1 calc PR A 1
C47 C 0.239(2) 0.2550(15) 0.6287(17) 0.130(19) Uani 0.50 1 d PD A 1
H47 H 0.2858 0.2913 0.5887 0.156 Uiso 0.50 1 calc PR A 1
C48 C 0.143(2) 0.2429(18) 0.6158(17) 0.16(2) Uani 0.50 1 d PD A 1
H48 H 0.1194 0.2771 0.5716 0.191 Uiso 0.50 1 calc PR A 1
C49 C 0.0777(14) 0.184(2) 0.663(2) 0.22(4) Uani 0.50 1 d PD A 1
H49 H 0.0061 0.1672 0.6480 0.269 Uiso 0.50 1 calc PR A 1
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'
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'
Bi Bi -4.1077 10.2566 '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
O2 Bi1 C1 83.4(2) . . ?
O2 Bi1 C10 92.7(2) . . ?
C1 Bi1 C10 94.2(3) . . ?
O2 Bi1 N1 153.7(2) . . ?
C1 Bi1 N1 70.4(3) . . ?
C10 Bi1 N1 90.5(2) . . ?
O3 Bi2 C28 89.1(2) . . ?
O3 Bi2 C19 83.7(2) . . ?
C28 Bi2 C19 94.0(3) . . ?
O3 Bi2 N3 154.8(2) . . ?
C28 Bi2 N3 90.9(3) . . ?
C19 Bi2 N3 71.2(3) . . ?
O1 C37 O2 121.9(7) . . ?
O1 C37 O3 121.8(7) . . ?
O2 C37 O3 116.3(7) . . ?
C37 O2 Bi1 110.3(5) . . ?
C37 O3 Bi2 111.9(5) . . ?
C6 C1 C2 119.4(7) . . ?
C6 C1 Bi1 117.7(5) . . ?
C2 C1 Bi1 122.9(6) . . ?
C3 C2 C1 120.7(8) . . ?
C2 C3 C4 118.7(8) . . ?
C5 C4 C3 119.5(8) . . ?
C6 C5 C4 121.2(8) . . ?
C5 C6 C1 120.5(8) . . ?
C5 C6 C7 119.4(8) . . ?
C1 C6 C7 120.0(7) . . ?
C6 C7 N1 112.4(7) . . ?
C9 N1 C7 112.2(7) . . ?
C9 N1 C8 112.3(7) . . ?
C7 N1 C8 108.7(7) . . ?
C9 N1 Bi1 109.3(5) . . ?
C7 N1 Bi1 99.6(4) . . ?
C8 N1 Bi1 114.0(5) . . ?
C15 C10 C11 118.2(8) . . ?
C15 C10 Bi1 120.9(6) . . ?
C11 C10 Bi1 120.8(6) . . ?
C12 C11 C10 122.1(10) . . ?
C13 C12 C11 119.2(10) . . ?
C12 C13 C14 120.9(9) . . ?
C13 C14 C15 119.7(9) . . ?
C10 C15 C14 120.0(9) . . ?
C10 C15 C16 120.6(7) . . ?
C14 C15 C16 119.0(8) . . ?
N2 C16 C15 112.0(7) . . ?
C18 N2 C17 109.6(8) . . ?
C18 N2 C16 112.3(7) . . ?
C17 N2 C16 110.8(8) . . ?
C20 C19 C24 120.5(8) . . ?
C20 C19 Bi2 123.1(6) . . ?
C24 C19 Bi2 116.4(6) . . ?
C19 C20 C21 119.8(8) . . ?
C20 C21 C22 120.4(9) . . ?
C23 C22 C21 118.8(9) . . ?
C22 C23 C24 122.5(9) . . ?
C23 C24 C19 118.0(9) . . ?
C23 C24 C25 121.2(8) . . ?
C19 C24 C25 120.7(8) . . ?
N3 C25 C24 111.5(7) . . ?
C25 N3 C27 111.1(8) . . ?
C25 N3 C26 110.4(7) . . ?
C27 N3 C26 109.4(8) . . ?
C25 N3 Bi2 101.9(5) . . ?
C27 N3 Bi2 113.8(5) . . ?
C26 N3 Bi2 110.0(6) . . ?
C33 C28 C29 119.5(8) . . ?
C33 C28 Bi2 119.4(6) . . ?
C29 C28 Bi2 121.0(6) . . ?
C30 C29 C28 120.3(8) . . ?
C31 C30 C29 120.3(9) . . ?
C30 C31 C32 120.2(8) . . ?
C31 C32 C33 119.8(9) . . ?
C28 C33 C32 119.8(9) . . ?
C28 C33 C34 120.9(7) . . ?
C32 C33 C34 119.3(8) . . ?
N4 C34 C33 112.8(7) . . ?
C36 N4 C35 107.3(8) . . ?
C36 N4 C34 111.8(9) . . ?
C35 N4 C34 111.5(7) . . ?
C43 C38 C39 119.9(3) . . ?
C38 C39 C40 119.9(3) . . ?
C41 C40 C39 119.8(3) . . ?
C40 C41 C42 119.9(3) . . ?
C43 C42 C41 120.0(3) . . ?
C38 C43 C42 119.9(3) . . ?
C49 C44 C45 120.0(3) . . ?
C46 C45 C44 119.9(3) . . ?
C45 C46 C47 120.1(3) . . ?
C46 C47 C48 119.9(3) . . ?
C49 C48 C47 119.7(3) . . ?
C44 C49 C48 119.9(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 O2 2.256(5) . ?
Bi1 C1 2.257(7) . ?
Bi1 C10 2.260(8) . ?
Bi1 N1 2.658(7) . ?
Bi2 O3 2.260(5) . ?
Bi2 C28 2.270(8) . ?
Bi2 C19 2.280(8) . ?
Bi2 N3 2.632(7) . ?
C37 O1 1.243(10) . ?
C37 O2 1.282(9) . ?
C37 O3 1.299(9) . ?
C1 C6 1.388(11) . ?
C1 C2 1.401(11) . ?
C2 C3 1.399(12) . ?
C3 C4 1.410(14) . ?
C4 C5 1.396(13) . ?
C5 C6 1.364(11) . ?
C6 C7 1.460(11) . ?
C7 N1 1.479(10) . ?
N1 C9 1.477(11) . ?
N1 C8 1.491(10) . ?
C10 C15 1.379(11) . ?
C10 C11 1.398(11) . ?
C11 C12 1.382(13) . ?
C12 C13 1.354(15) . ?
C13 C14 1.393(14) . ?
C14 C15 1.405(12) . ?
C15 C16 1.528(12) . ?
C16 N2 1.463(11) . ?
N2 C18 1.432(11) . ?
N2 C17 1.447(12) . ?
C19 C20 1.360(12) . ?
C19 C24 1.393(11) . ?
C20 C21 1.374(12) . ?
C21 C22 1.389(13) . ?
C22 C23 1.337(14) . ?
C23 C24 1.379(12) . ?
C24 C25 1.498(12) . ?
C25 N3 1.458(11) . ?
N3 C27 1.463(11) . ?
N3 C26 1.469(12) . ?
C28 C33 1.373(11) . ?
C28 C29 1.394(11) . ?
C29 C30 1.379(11) . ?
C30 C31 1.362(13) . ?
C31 C32 1.383(14) . ?
C32 C33 1.401(11) . ?
C33 C34 1.522(12) . ?
C34 N4 1.462(12) . ?
N4 C36 1.438(13) . ?
N4 C35 1.459(11) . ?
C38 C43 1.297(10) . ?
C38 C39 1.297(10) . ?
C39 C40 1.298(10) . ?
C40 C41 1.298(10) . ?
C41 C42 1.298(10) . ?
C42 C43 1.298(10) . ?
C44 C49 1.296(10) . ?
C44 C45 1.297(10) . ?
C45 C46 1.296(10) . ?
C46 C47 1.297(10) . ?
C47 C48 1.298(10) . ?
C48 C49 1.297(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C37 O2 Bi1 -5.9(9) . . . . ?
O3 C37 O2 Bi1 174.9(5) . . . . ?
C1 Bi1 O2 C37 -179.5(5) . . . . ?
C10 Bi1 O2 C37 86.6(5) . . . . ?
N1 Bi1 O2 C37 -177.0(5) . . . . ?
O1 C37 O3 Bi2 -12.1(9) . . . . ?
O2 C37 O3 Bi2 167.2(5) . . . . ?
C28 Bi2 O3 C37 91.8(5) . . . . ?
C19 Bi2 O3 C37 -174.1(5) . . . . ?
N3 Bi2 O3 C37 -178.0(5) . . . . ?
O2 Bi1 C1 C6 160.7(6) . . . . ?
C10 Bi1 C1 C6 -107.1(6) . . . . ?
N1 Bi1 C1 C6 -18.1(5) . . . . ?
O2 Bi1 C1 C2 -18.7(6) . . . . ?
C10 Bi1 C1 C2 73.6(6) . . . . ?
N1 Bi1 C1 C2 162.6(7) . . . . ?
C6 C1 C2 C3 -0.9(12) . . . . ?
Bi1 C1 C2 C3 178.5(6) . . . . ?
C1 C2 C3 C4 -0.3(13) . . . . ?
C2 C3 C4 C5 0.9(14) . . . . ?
C3 C4 C5 C6 -0.4(13) . . . . ?
C4 C5 C6 C1 -0.8(12) . . . . ?
C4 C5 C6 C7 -176.8(8) . . . . ?
C2 C1 C6 C5 1.5(11) . . . . ?
Bi1 C1 C6 C5 -177.9(6) . . . . ?
C2 C1 C6 C7 177.4(7) . . . . ?
Bi1 C1 C6 C7 -2.0(9) . . . . ?
C5 C6 C7 N1 -145.3(7) . . . . ?
C1 C6 C7 N1 38.7(10) . . . . ?
C6 C7 N1 C9 -161.7(7) . . . . ?
C6 C7 N1 C8 73.4(9) . . . . ?
C6 C7 N1 Bi1 -46.2(7) . . . . ?
O2 Bi1 N1 C9 148.5(6) . . . . ?
C1 Bi1 N1 C9 151.2(6) . . . . ?
C10 Bi1 N1 C9 -114.5(5) . . . . ?
O2 Bi1 N1 C7 30.8(8) . . . . ?
C1 Bi1 N1 C7 33.5(5) . . . . ?
C10 Bi1 N1 C7 127.8(5) . . . . ?
O2 Bi1 N1 C8 -84.8(7) . . . . ?
C1 Bi1 N1 C8 -82.1(6) . . . . ?
C10 Bi1 N1 C8 12.2(6) . . . . ?
O2 Bi1 C10 C15 -101.9(6) . . . . ?
C1 Bi1 C10 C15 174.6(6) . . . . ?
N1 Bi1 C10 C15 104.2(6) . . . . ?
O2 Bi1 C10 C11 75.5(7) . . . . ?
C1 Bi1 C10 C11 -8.0(7) . . . . ?
N1 Bi1 C10 C11 -78.4(7) . . . . ?
C15 C10 C11 C12 -0.5(13) . . . . ?
Bi1 C10 C11 C12 -178.0(7) . . . . ?
C10 C11 C12 C13 0.6(16) . . . . ?
C11 C12 C13 C14 0.1(16) . . . . ?
C12 C13 C14 C15 -0.9(15) . . . . ?
C11 C10 C15 C14 -0.3(12) . . . . ?
Bi1 C10 C15 C14 177.2(6) . . . . ?
C11 C10 C15 C16 -173.8(8) . . . . ?
Bi1 C10 C15 C16 3.7(10) . . . . ?
C13 C14 C15 C10 1.0(13) . . . . ?
C13 C14 C15 C16 174.6(8) . . . . ?
C10 C15 C16 N2 -58.9(10) . . . . ?
C14 C15 C16 N2 127.6(8) . . . . ?
C15 C16 N2 C18 -75.1(9) . . . . ?
C15 C16 N2 C17 161.9(7) . . . . ?
O3 Bi2 C19 C20 -13.6(6) . . . . ?
C28 Bi2 C19 C20 75.0(7) . . . . ?
N3 Bi2 C19 C20 164.6(7) . . . . ?
O3 Bi2 C19 C24 166.3(6) . . . . ?
C28 Bi2 C19 C24 -105.1(6) . . . . ?
N3 Bi2 C19 C24 -15.5(5) . . . . ?
C24 C19 C20 C21 -1.7(12) . . . . ?
Bi2 C19 C20 C21 178.2(6) . . . . ?
C19 C20 C21 C22 1.3(14) . . . . ?
C20 C21 C22 C23 0.6(14) . . . . ?
C21 C22 C23 C24 -2.2(15) . . . . ?
C22 C23 C24 C19 1.9(13) . . . . ?
C22 C23 C24 C25 -173.6(9) . . . . ?
C20 C19 C24 C23 0.1(11) . . . . ?
Bi2 C19 C24 C23 -179.8(6) . . . . ?
C20 C19 C24 C25 175.6(7) . . . . ?
Bi2 C19 C24 C25 -4.3(9) . . . . ?
C23 C24 C25 N3 -146.4(8) . . . . ?
C19 C24 C25 N3 38.3(11) . . . . ?
C24 C25 N3 C27 77.1(9) . . . . ?
C24 C25 N3 C26 -161.3(7) . . . . ?
C24 C25 N3 Bi2 -44.5(7) . . . . ?
O3 Bi2 N3 C25 36.4(8) . . . . ?
C28 Bi2 N3 C25 126.2(5) . . . . ?
C19 Bi2 N3 C25 32.3(5) . . . . ?
O3 Bi2 N3 C27 -83.3(8) . . . . ?
C28 Bi2 N3 C27 6.5(7) . . . . ?
C19 Bi2 N3 C27 -87.4(7) . . . . ?
O3 Bi2 N3 C26 153.5(6) . . . . ?
C28 Bi2 N3 C26 -116.7(6) . . . . ?
C19 Bi2 N3 C26 149.4(6) . . . . ?
O3 Bi2 C28 C33 -103.6(6) . . . . ?
C19 Bi2 C28 C33 172.8(7) . . . . ?
N3 Bi2 C28 C33 101.6(7) . . . . ?
O3 Bi2 C28 C29 71.6(7) . . . . ?
C19 Bi2 C28 C29 -12.0(7) . . . . ?
N3 Bi2 C28 C29 -83.2(7) . . . . ?
C33 C28 C29 C30 -1.5(13) . . . . ?
Bi2 C28 C29 C30 -176.6(6) . . . . ?
C28 C29 C30 C31 0.8(13) . . . . ?
C29 C30 C31 C32 -0.6(13) . . . . ?
C30 C31 C32 C33 1.0(13) . . . . ?
C29 C28 C33 C32 1.8(12) . . . . ?
Bi2 C28 C33 C32 177.1(6) . . . . ?
C29 C28 C33 C34 -175.4(8) . . . . ?
Bi2 C28 C33 C34 -0.2(10) . . . . ?
C31 C32 C33 C28 -1.6(13) . . . . ?
C31 C32 C33 C34 175.7(8) . . . . ?
C28 C33 C34 N4 -62.2(10) . . . . ?
C32 C33 C34 N4 120.5(8) . . . . ?
C33 C34 N4 C36 164.0(8) . . . . ?
C33 C34 N4 C35 -75.8(9) . . . . ?
C43 C38 C39 C40 -7(4) . . . . ?
C38 C39 C40 C41 9(4) . . . . ?
C39 C40 C41 C42 -8(3) . . . . ?
C40 C41 C42 C43 7(3) . . . . ?
C39 C38 C43 C42 6(4) . . . . ?
C41 C42 C43 C38 -5(3) . . . . ?
C49 C44 C45 C46 0(4) . . . . ?
C44 C45 C46 C47 1(3) . . . . ?
C45 C46 C47 C48 3(4) . . . . ?
C46 C47 C48 C49 -7(4) . . . . ?
C45 C44 C49 C48 -5(5) . . . . ?
C47 C48 C49 C44 8(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139150683
