#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:13:32 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260739 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705659.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_7705659
loop_
_publ_author_name
'Zhao, Ming-Gang'
'Li, Li'
'He, Ru-Ru'
'Zhang, Xiang'
'Ma, Jian-Ping'
'Su, Ji-Hu'
'Zheng, Wenjun'
_publ_section_title
;
 1,2,4-Triazolato paddlewheel dibismuth complexes with very short
 Bi(II)-Bi(II) bonds: bismuth(III) oxidation of 1,2,4-triazolato anions
 into neutral N-1,2,4-triazolyl radicals.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15190
_journal_page_last               15194
_journal_paper_doi               10.1039/d0dt03225e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C56 H40 Bi2 N12, 0.5(C14 H16)'
_chemical_formula_sum            'C63 H48 Bi2 N12'
_chemical_formula_weight         1391.09
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-06-30
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2019-07-01 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                97.805(3)
_cell_angle_beta                 104.276(3)
_cell_angle_gamma                107.123(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8511(3)
_cell_length_b                   11.8616(4)
_cell_length_c                   14.2639(4)
_cell_measurement_reflns_used    13368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9310
_cell_measurement_theta_min      3.3250
_cell_volume                     1351.40(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0251
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.8515
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  32.00   1.00   20.13    --   15.53 -57.00 -90.00   84
  2  ω    -52.00  32.00   1.00   20.13    --   15.53 -57.00 150.00   84
  3  ω    -67.00   9.00   1.00   20.13    --  -17.17 118.00 -42.72   76
  4  ω    -85.00  10.00   1.00   20.13    --  -17.17 -77.00-180.00   95
  5  ω    -84.00   0.00   1.00   20.13    --  -17.17 -57.00 -90.00   84
  6  ω    -34.00  50.00   1.00   20.13    --  -17.17  58.00  67.00   84
  7  ω    -85.00  10.00   1.00   20.13    --  -17.17 -77.00  30.00   95
  8  ω    -84.00   0.00   1.00   20.13    --  -17.17 -57.00 120.00   84
  9  ω    -74.00  -1.00   1.00   20.13    --  -17.17 130.00  28.07   73
 10  ω    -67.00   9.00   1.00   20.13    --  -17.17 118.00 174.86   76
 11  ω     35.00  88.00   1.00   20.13    --   15.53 178.00 120.00   53
 12  ω    -55.00  27.00   1.00   20.13    --  -17.17  97.00 101.66   82
 13  ω    -75.00  -2.00   1.00   20.13    --  -17.17 133.00 -90.97   73
 14  ω    -44.00  50.00   1.00   20.13    --  -17.17  77.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0460428000
_diffrn_orient_matrix_UB_12      -0.0227232000
_diffrn_orient_matrix_UB_13      0.0361269000
_diffrn_orient_matrix_UB_21      -0.0742467000
_diffrn_orient_matrix_UB_22      -0.0455622000
_diffrn_orient_matrix_UB_23      -0.0018447000
_diffrn_orient_matrix_UB_31      0.0103974000
_diffrn_orient_matrix_UB_32      -0.0391379000
_diffrn_orient_matrix_UB_33      -0.0382720000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30468
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.80
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0262
_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)+(0.0221P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                4515
_reflns_number_total             5135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt03225e2.cif
_cod_data_source_block           180315-1
_cod_depositor_comments
'Adding full bibliography for 7705659--7705660.cif.'
_cod_original_cell_volume        1351.40(7)
_cod_database_code               7705659
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32-C31
 1.53 with sigma of 0.01
 C30-C29 = C29-C31 = C33-C31 = C34-C33 = C35-C34 = C35-C30
 1.42 with sigma of 0.01
 C32-C29 \\sim C32-C33
 with sigma of 0.01
3. Restrained planarity
 C29, C30, C31, C32, C33, C34, C35
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.005
5. Others
 Fixed Sof: C29(0.5) H29(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C31(0.5)
 C30(0.5) H30(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5)
6.a Riding coordinates:
 C29(H29), C32(H32A,H32B,H32C), C30(H30), C33(H33), C34(H34), C35(H35)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 58.989
_oxdiff_exptl_absorpt_empirical_full_min 0.451
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.498219(19) 0.382689(12) 0.457080(11) 0.02904(6) Uani 1 1 d . . .
C1 C 0.1253(5) 0.7153(4) 0.4991(3) 0.0415(11) Uani 1 1 d . . .
H1 H 0.1928 0.7004 0.5538 0.050 Uiso 1 1 calc R . .
C2 C 0.0988(6) 0.8245(4) 0.5055(4) 0.0497(12) Uani 1 1 d . . .
H2 H 0.1483 0.8834 0.5644 0.060 Uiso 1 1 calc R . .
C3 C -0.0014(6) 0.8460(4) 0.4243(4) 0.0601(14) Uani 1 1 d . . .
H3 H -0.0183 0.9200 0.4284 0.072 Uiso 1 1 calc R . .
C4 C -0.0761(6) 0.7591(4) 0.3377(4) 0.0570(14) Uani 1 1 d . . .
H4 H -0.1441 0.7742 0.2833 0.068 Uiso 1 1 calc R . .
C5 C -0.0508(5) 0.6500(4) 0.3309(4) 0.0461(11) Uani 1 1 d . . .
H5 H -0.1027 0.5910 0.2722 0.055 Uiso 1 1 calc R . .
C6 C 0.0512(5) 0.6273(4) 0.4110(3) 0.0363(10) Uani 1 1 d . . .
C7 C 0.0850(5) 0.5126(3) 0.3985(3) 0.0351(10) Uani 1 1 d . . .
C8 C 0.0759(5) 0.3394(3) 0.3356(3) 0.0341(10) Uani 1 1 d . . .
C9 C 0.0270(5) 0.2221(3) 0.2661(3) 0.0377(10) Uani 1 1 d . . .
C10 C 0.0879(5) 0.1316(4) 0.2924(3) 0.0453(11) Uani 1 1 d . . .
H10 H 0.1567 0.1429 0.3563 0.054 Uiso 1 1 calc R . .
C11 C 0.0461(6) 0.0240(4) 0.2231(4) 0.0557(13) Uani 1 1 d . . .
H11 H 0.0874 -0.0363 0.2405 0.067 Uiso 1 1 calc R . .
C12 C -0.0555(7) 0.0076(4) 0.1300(4) 0.0647(15) Uani 1 1 d . . .
H12 H -0.0823 -0.0638 0.0835 0.078 Uiso 1 1 calc R . .
C13 C -0.1186(7) 0.0952(4) 0.1040(4) 0.0667(15) Uani 1 1 d . . .
H13 H -0.1897 0.0822 0.0404 0.080 Uiso 1 1 calc R . .
C14 C -0.0774(6) 0.2032(4) 0.1717(3) 0.0521(12) Uani 1 1 d . . .
H14 H -0.1200 0.2626 0.1535 0.062 Uiso 1 1 calc R . .
C15 C 0.4241(6) 0.2805(4) 0.1732(3) 0.0450(11) Uani 1 1 d . . .
H15 H 0.3715 0.2681 0.2218 0.054 Uiso 1 1 calc R . .
C16 C 0.4166(6) 0.1828(4) 0.1063(3) 0.0525(13) Uani 1 1 d . . .
H16 H 0.3610 0.1046 0.1103 0.063 Uiso 1 1 calc R . .
C17 C 0.4917(7) 0.2011(4) 0.0332(3) 0.0561(14) Uani 1 1 d . . .
H17 H 0.4870 0.1350 -0.0122 0.067 Uiso 1 1 calc R . .
C18 C 0.5734(6) 0.3161(4) 0.0269(3) 0.0579(14) Uani 1 1 d . . .
H18 H 0.6233 0.3278 -0.0229 0.070 Uiso 1 1 calc R . .
C19 C 0.5820(6) 0.4148(4) 0.0942(3) 0.0478(12) Uani 1 1 d . . .
H19 H 0.6364 0.4928 0.0894 0.057 Uiso 1 1 calc R . .
C20 C 0.5089(5) 0.3970(3) 0.1693(3) 0.0358(10) Uani 1 1 d . . .
C21 C 0.5141(5) 0.5023(3) 0.2396(3) 0.0324(9) Uani 1 1 d . . .
C22 C 0.5132(5) 0.6747(3) 0.2986(3) 0.0336(10) Uani 1 1 d . . .
C23 C 0.5083(5) 0.7981(3) 0.3052(3) 0.0351(10) Uani 1 1 d . . .
C24 C 0.5751(6) 0.8687(4) 0.2455(3) 0.0434(11) Uani 1 1 d . . .
H24 H 0.6252 0.8384 0.2028 0.052 Uiso 1 1 calc R . .
C25 C 0.5672(6) 0.9832(4) 0.2495(4) 0.0523(13) Uani 1 1 d . . .
H25 H 0.6149 1.0309 0.2106 0.063 Uiso 1 1 calc R . .
C26 C 0.4904(6) 1.0274(4) 0.3096(4) 0.0554(13) Uani 1 1 d . . .
H26 H 0.4832 1.1042 0.3102 0.066 Uiso 1 1 calc R . .
C27 C 0.4233(6) 0.9595(4) 0.3694(4) 0.0558(13) Uani 1 1 d . . .
H27 H 0.3727 0.9907 0.4113 0.067 Uiso 1 1 calc R . .
C28 C 0.4314(6) 0.8444(4) 0.3671(3) 0.0456(11) Uani 1 1 d . . .
H28 H 0.3851 0.7979 0.4070 0.055 Uiso 1 1 calc R . .
N1 N 0.2111(4) 0.3821(3) 0.4148(2) 0.0344(8) Uani 1 1 d . . .
N2 N 0.2167(4) 0.4960(3) 0.4559(2) 0.0336(8) Uani 1 1 d . . .
N3 N -0.0078(4) 0.4173(3) 0.3220(3) 0.0396(9) Uani 1 1 d . . .
N4 N 0.5052(4) 0.5006(3) 0.3313(2) 0.0330(8) Uani 1 1 d . . .
N5 N 0.5052(4) 0.6137(3) 0.3697(2) 0.0357(8) Uani 1 1 d . . .
N6 N 0.5205(4) 0.6091(3) 0.2161(2) 0.0366(8) Uani 1 1 d . . .
C29 C 0.9027(18) 0.5260(12) 0.9229(11) 0.113(4) Uani 0.50 1 d PDU . .
H29 H 0.8410 0.5697 0.8877 0.135 Uiso 0.50 1 d PR . .
C32 C 0.9889(18) 0.6912(12) 1.0708(12) 0.137(5) Uani 0.50 1 d PDU . .
H32A H 1.0562 0.7126 1.1389 0.206 Uiso 0.50 1 d PR . .
H32B H 1.0322 0.7526 1.0374 0.206 Uiso 0.50 1 d PR . .
H32C H 0.8771 0.6848 1.0678 0.206 Uiso 0.50 1 d PR . .
C31 C 0.9930(15) 0.5712(11) 1.0220(11) 0.120(4) Uani 0.50 1 d PDU . .
C30 C 0.8996(18) 0.4150(13) 0.8716(13) 0.117(4) Uani 0.50 1 d PDU . .
H30 H 0.8373 0.3826 0.8028 0.141 Uiso 0.50 1 d PR . .
C33 C 1.0853(19) 0.5160(12) 1.0791(15) 0.121(4) Uani 0.50 1 d PDU . .
H33 H 1.1475 0.5482 1.1479 0.145 Uiso 0.50 1 d PR . .
C34 C 1.0842(19) 0.4064(13) 1.0294(14) 0.124(4) Uani 0.50 1 d PDU . .
H34 H 1.1469 0.3630 1.0643 0.149 Uiso 0.50 1 d PR . .
C35 C 0.9914(18) 0.3611(15) 0.9293(14) 0.125(4) Uani 0.50 1 d PDU . .
H35 H 0.9909 0.2846 0.8968 0.149 Uiso 0.50 1 d PR . .
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'
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
N1 Bi1 Bi1 71.47(7) . 2_666 ?
N1 Bi1 N5 88.41(11) . 2_666 ?
N2 Bi1 Bi1 72.85(7) 2_666 2_666 ?
N2 Bi1 N1 144.32(9) 2_666 . ?
N2 Bi1 N4 89.14(11) 2_666 . ?
N2 Bi1 N5 80.21(11) 2_666 2_666 ?
N4 Bi1 Bi1 72.65(7) . 2_666 ?
N4 Bi1 N1 80.72(11) . . ?
N4 Bi1 N5 144.45(9) . 2_666 ?
N5 Bi1 Bi1 71.80(7) 2_666 2_666 ?
C2 C1 H1 120.0 . . ?
C2 C1 C6 120.0(4) . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 121.9(4) . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C7 118.7(4) . . ?
N2 C7 C6 123.8(4) . . ?
N2 C7 N3 113.3(3) . . ?
N3 C7 C6 122.7(4) . . ?
N1 C8 C9 123.8(4) . . ?
N1 C8 N3 113.4(3) . . ?
N3 C8 C9 122.7(4) . . ?
C10 C9 C8 121.6(4) . . ?
C14 C9 C8 119.1(4) . . ?
C14 C9 C10 119.3(4) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(5) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 119.8(4) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C20 120.8(4) . . ?
C20 C15 H15 119.6 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 119.2(4) . . ?
C15 C20 C21 121.0(4) . . ?
C19 C20 C21 119.7(4) . . ?
N4 C21 C20 124.0(3) . . ?
N4 C21 N6 112.7(3) . . ?
N6 C21 C20 123.3(4) . . ?
N5 C22 C23 125.0(4) . . ?
N5 C22 N6 112.5(3) . . ?
N6 C22 C23 122.5(4) . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 C28 118.9(4) . . ?
C28 C23 C22 121.3(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(4) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C8 N1 Bi1 137.3(3) . . ?
C8 N1 N2 105.4(3) . . ?
N2 N1 Bi1 107.3(2) . . ?
C7 N2 Bi1 136.6(3) . 2_666 ?
C7 N2 N1 105.8(3) . . ?
N1 N2 Bi1 108.4(2) . 2_666 ?
C8 N3 C7 102.0(3) . . ?
C21 N4 Bi1 145.4(2) . . ?
C21 N4 N5 105.6(3) . . ?
N5 N4 Bi1 108.9(2) . . ?
C22 N5 Bi1 147.2(3) . 2_666 ?
C22 N5 N4 106.1(3) . . ?
N4 N5 Bi1 106.6(2) . 2_666 ?
C21 N6 C22 103.1(3) . . ?
C31 C29 H29 120.7 . . ?
C31 C29 H29 173.7 2_767 . ?
C31 C29 C31 65.5(13) . 2_767 ?
C31 C29 C30 120.6(15) . . ?
C30 C29 H29 118.7 . . ?
C30 C29 C31 55.1(9) . 2_767 ?
C33 C29 H29 144.7 2_767 . ?
C33 C29 C31 29(3) 2_767 2_767 ?
C33 C29 C31 94(4) 2_767 . ?
C33 C29 C30 27(3) 2_767 . ?
C33 C29 C34 139(5) 2_767 2_767 ?
C34 C29 H29 74.8 2_767 . ?
C34 C29 C31 111(2) 2_767 2_767 ?
C34 C29 C31 46.0(17) 2_767 . ?
C34 C29 C30 166(3) 2_767 . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 109.8 . . ?
C31 C32 H32C 110.0 . . ?
C31 C32 C30 50.5(7) . 2_767 ?
C31 C32 C34 37.6(10) . 2_767 ?
C30 C32 H32A 58.1 2_767 . ?
C30 C32 H32B 126.6 2_767 . ?
C30 C32 H32C 123.8 2_767 . ?
C34 C32 H32A 146.1 2_767 . ?
C34 C32 H32B 90.6 2_767 . ?
C34 C32 H32C 87.7 2_767 . ?
C34 C32 C30 88.0(10) 2_767 2_767 ?
C35 C32 H32A 82.9 2_767 . ?
C35 C32 H32B 124.0 2_767 . ?
C35 C32 H32C 117.2 2_767 . ?
C35 C32 C31 26(2) 2_767 . ?
C35 C32 C30 24.9(19) 2_767 2_767 ?
C35 C32 C34 63.2(17) 2_767 2_767 ?
C29 C31 C29 114.5(13) . 2_767 ?
C29 C31 C32 116.8(9) . . ?
C29 C31 C31 69.3(14) . 2_767 ?
C29 C31 C30 163.1(12) . 2_767 ?
C29 C31 C33 20.6(12) . 2_767 ?
C32 C31 C29 128.7(10) . 2_767 ?
C32 C31 C31 173.7(13) . 2_767 ?
C32 C31 C30 80.1(8) . 2_767 ?
C32 C31 C33 137.3(13) . 2_767 ?
C31 C31 C29 45.2(6) 2_767 2_767 ?
C30 C31 C29 48.6(9) 2_767 2_767 ?
C30 C31 C31 93.8(14) 2_767 2_767 ?
C33 C31 C29 93.9(11) 2_767 2_767 ?
C33 C31 C29 10.9(9) . 2_767 ?
C33 C31 C29 125.3(14) . . ?
C33 C31 C32 117.9(9) . . ?
C33 C31 C31 48.7(7) 2_767 2_767 ?
C33 C31 C31 56.1(13) . 2_767 ?
C33 C31 C30 142.4(16) 2_767 2_767 ?
C33 C31 C30 37.9(8) . 2_767 ?
C33 C31 C33 104.8(15) . 2_767 ?
C34 C31 C29 156.7(17) 2_767 2_767 ?
C34 C31 C29 42.7(10) 2_767 . ?
C34 C31 C32 74.2(11) 2_767 . ?
C34 C31 C31 111.8(18) 2_767 2_767 ?
C34 C31 C30 153.8(16) 2_767 2_767 ?
C34 C31 C33 167.6(15) 2_767 . ?
C34 C31 C33 63.1(15) 2_767 2_767 ?
C35 C31 C29 135.3(19) 2_767 . ?
C35 C31 C29 110(2) 2_767 2_767 ?
C35 C31 C32 18.8(16) 2_767 . ?
C35 C31 C31 155(3) 2_767 2_767 ?
C35 C31 C30 61.4(15) 2_767 2_767 ?
C35 C31 C33 156(3) 2_767 2_767 ?
C35 C31 C33 99.3(18) 2_767 . ?
C35 C31 C34 92.6(18) 2_767 2_767 ?
C29 C30 C32 125.6(13) . 2_767 ?
C29 C30 C31 76.2(12) . 2_767 ?
C29 C30 H30 121.3 . . ?
C32 C30 H30 113.0 2_767 . ?
C31 C30 C32 49.4(8) 2_767 2_767 ?
C31 C30 H30 162.3 2_767 . ?
C33 C30 C29 14.6(18) 2_767 . ?
C33 C30 C32 111(2) 2_767 2_767 ?
C33 C30 C31 61.8(15) 2_767 2_767 ?
C33 C30 H30 135.6 2_767 . ?
C33 C30 C35 99(2) 2_767 . ?
C35 C30 C29 113.4(17) . . ?
C35 C30 C32 12.3(10) . 2_767 ?
C35 C30 C31 37.2(11) . 2_767 ?
C35 C30 H30 125.3 . . ?
C29 C33 C31 65(3) 2_767 2_767 ?
C29 C33 C31 140(4) 2_767 . ?
C29 C33 C30 139(5) 2_767 2_767 ?
C29 C33 H33 95.0 2_767 . ?
C29 C33 C34 26(3) 2_767 . ?
C29 C33 C35 169(4) 2_767 2_767 ?
C31 C33 C31 75.2(15) . 2_767 ?
C31 C33 H33 160.1 2_767 . ?
C31 C33 H33 124.6 . . ?
C31 C33 C34 114.8(17) . . ?
C31 C33 C35 31.3(9) . 2_767 ?
C31 C33 C35 106.4(18) 2_767 2_767 ?
C30 C33 C31 155(3) 2_767 2_767 ?
C30 C33 C31 80.3(17) 2_767 . ?
C30 C33 H33 44.4 2_767 . ?
C30 C33 C34 165(2) 2_767 . ?
C30 C33 C35 49.0(12) 2_767 2_767 ?
C34 C33 C31 39.7(11) . 2_767 ?
C34 C33 H33 120.5 . . ?
C34 C33 C35 146.1(16) . 2_767 ?
C35 C33 H33 93.4 2_767 . ?
C29 C34 C32 159(3) 2_767 2_767 ?
C29 C34 C31 91(2) 2_767 2_767 ?
C29 C34 C33 14.6(19) 2_767 . ?
C29 C34 H34 105.3 2_767 . ?
C29 C34 C35 133(3) 2_767 . ?
C32 C34 H34 95.0 2_767 . ?
C31 C34 C32 68.2(13) 2_767 2_767 ?
C31 C34 C33 77.2(16) 2_767 . ?
C31 C34 H34 163.1 2_767 . ?
C31 C34 C35 42.2(13) 2_767 . ?
C33 C34 C32 145.4(17) . 2_767 ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 119.3(19) . . ?
C35 C34 C32 26.2(10) . 2_767 ?
C35 C34 H34 121.1 . . ?
C32 C35 C31 135(4) 2_767 2_767 ?
C32 C35 C30 143(3) 2_767 . ?
C32 C35 C33 173(3) 2_767 2_767 ?
C32 C35 C34 91(2) 2_767 . ?
C32 C35 H35 27.4 2_767 . ?
C31 C35 C30 81(2) 2_767 . ?
C31 C35 C33 49.4(12) 2_767 2_767 ?
C31 C35 C34 45.2(17) 2_767 . ?
C31 C35 H35 162.6 2_767 . ?
C30 C35 C33 32.0(11) . 2_767 ?
C30 C35 C34 126.5(19) . . ?
C30 C35 H35 115.6 . . ?
C33 C35 H35 147.5 2_767 . ?
C34 C35 C33 94.6(14) . 2_767 ?
C34 C35 H35 117.8 . . ?
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
Bi1 Bi1 2.8721(3) 2_666 ?
Bi1 N1 2.461(3) . ?
Bi1 N2 2.411(3) 2_666 ?
Bi1 N4 2.422(3) . ?
Bi1 N5 2.473(3) 2_666 ?
C1 H1 0.9300 . ?
C1 C2 1.378(6) . ?
C1 C6 1.391(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(6) . ?
C6 C7 1.474(5) . ?
C7 N2 1.332(5) . ?
C7 N3 1.349(5) . ?
C8 C9 1.471(5) . ?
C8 N1 1.337(5) . ?
C8 N3 1.349(5) . ?
C9 C10 1.391(6) . ?
C9 C14 1.378(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.359(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.372(5) . ?
C15 C20 1.380(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(6) . ?
C20 C21 1.473(5) . ?
C21 N4 1.332(5) . ?
C21 N6 1.343(5) . ?
C22 C23 1.468(5) . ?
C22 N5 1.328(5) . ?
C22 N6 1.346(5) . ?
C23 C24 1.388(6) . ?
C23 C28 1.389(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(6) . ?
C28 H28 0.9300 . ?
N1 N2 1.380(4) . ?
N2 Bi1 2.411(3) 2_666 ?
N4 N5 1.378(4) . ?
N5 Bi1 2.473(3) 2_666 ?
C29 H29 0.9601 . ?
C29 C31 1.381(9) . ?
C29 C31 1.82(3) 2_767 ?
C29 C30 1.406(9) . ?
C29 C33 0.54(2) 2_767 ?
C29 C34 0.937(18) 2_767 ?
C32 H32A 0.9599 . ?
C32 H32B 0.9601 . ?
C32 H32C 0.9600 . ?
C32 C31 1.512(10) . ?
C32 C30 1.96(2) 2_767 ?
C32 C34 1.57(2) 2_767 ?
C32 C35 0.69(2) 2_767 ?
C31 C29 1.82(3) 2_767 ?
C31 C31 1.77(3) 2_767 ?
C31 C30 1.54(3) 2_767 ?
C31 C33 1.52(3) 2_767 ?
C31 C33 1.375(9) . ?
C31 C34 0.99(3) 2_767 ?
C31 C35 0.94(2) 2_767 ?
C30 C32 1.96(2) 2_767 ?
C30 C31 1.54(3) 2_767 ?
C30 H30 0.9601 . ?
C30 C33 0.96(2) 2_767 ?
C30 C35 1.366(10) . ?
C33 C29 0.54(2) 2_767 ?
C33 C31 1.52(3) 2_767 ?
C33 C30 0.96(2) 2_767 ?
C33 H33 0.9600 . ?
C33 C34 1.389(9) . ?
C33 C35 1.79(2) 2_767 ?
C34 C29 0.937(18) 2_767 ?
C34 C32 1.57(2) 2_767 ?
C34 C31 0.99(3) 2_767 ?
C34 H34 0.9600 . ?
C34 C35 1.399(10) . ?
C35 C32 0.69(2) 2_767 ?
C35 C31 0.94(2) 2_767 ?
C35 C33 1.79(2) 2_767 ?
C35 H35 0.9600 . ?
