#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:13:32 +0100 (jue 07 de ene de 2021) $
#$Revision: 260739 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/56/7705660.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_7705660
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         'C32 H56 Bi2 N12'
_chemical_formula_sum            'C32 H56 Bi2 N12'
_chemical_formula_weight         1026.85
_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     iterative
_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                97.933(3)
_cell_angle_beta                 99.017(3)
_cell_angle_gamma                96.358(3)
_cell_formula_units_Z            1
_cell_length_a                   10.1097(3)
_cell_length_b                   10.1538(3)
_cell_length_c                   10.1748(4)
_cell_measurement_reflns_used    4715
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7520
_cell_measurement_theta_min      3.3680
_cell_volume                     1012.28(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_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 0.9982
_diffrn_measured_fraction_theta_max 0.8603
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  83.00   1.00   13.88    --   15.68  57.00-180.00   84
  2  ω    -54.00  35.00   1.00   13.88    --   15.68 -37.00   0.00   89
  3  ω    -11.00  83.00   1.00   13.88    --   15.68  77.00 -90.00   94
  4  ω     -1.00  83.00   1.00   13.88    --   15.68  57.00 150.00   84
  5  ω    -44.00  50.00   1.00   13.88    --  -17.25  77.00   0.00   94
  6  ω    -25.00  22.00   1.00   13.88    --  -17.25 -99.00 150.00   47
  7  ω    -52.00  34.00   1.00   13.88    --   15.68 -77.00-180.00   86
;
_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      -0.0374916000
_diffrn_orient_matrix_UB_12      0.0550136000
_diffrn_orient_matrix_UB_13      0.0045669000
_diffrn_orient_matrix_UB_21      0.0611113000
_diffrn_orient_matrix_UB_22      0.0450183000
_diffrn_orient_matrix_UB_23      0.0180855000
_diffrn_orient_matrix_UB_31      0.0005564000
_diffrn_orient_matrix_UB_32      0.0037674000
_diffrn_orient_matrix_UB_33      -0.0690084000
_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  0.0326
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11744
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.09
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3835
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                3185
_reflns_number_total             3835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt03225e2.cif
_cod_data_source_block           20190415-1
_cod_depositor_comments
'Adding full bibliography for 7705659--7705660.cif.'
_cod_database_code               7705660
_reflns_odcompleteness_completeness 99.82
_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. Shared sites
{C11, C11'}
{C14, C14'}
{C15, C15'}
3. Uiso/Uaniso restraints and constraints
C6 \\sim C7 \\sim C8: within 1.7A with sigma of 0.002 and sigma for terminal atoms of 0.002
C10 \\sim C11 \\sim C11' \\sim C10': within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C9) \\sim Ueq, Uanis(C9') \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C16') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C11) = Uanis(C11')
Uanis(C14) = Uanis(C14')
Uanis(C15) = Uanis(C15')
4. Others
 Sof(C9')=Sof(H9'A)=Sof(H9'B)=Sof(H9'C)=Sof(C10')=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C11')=Sof(H11')=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11)=Sof(H11)=FVAR(1)
 Sof(C14')=Sof(H14')=Sof(C15')=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16')=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C11(H11), C11'(H11'), C14(H14), C14'(H14'), C6(H6)
5.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C9'(H9'A,H9'B,H9'C), C10'(H10D,H10E,
 H10F), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C15'(H15D,H15E,H15F),
 C16'(H16D,H16E,H16F), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.633
_oxdiff_exptl_absorpt_empirical_full_min 0.674
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 0.47881(2) 1.13270(2) 1.05302(2) 0.05388(12) Uani 1 1 d . . .
C1 C 0.3139(13) 1.0647(11) 1.5267(9) 0.151(5) Uani 1 1 d . . .
H1A H 0.4103 1.0776 1.5536 0.227 Uiso 1 1 calc R . .
H1B H 0.2774 0.9787 1.5442 0.227 Uiso 1 1 calc R . .
H1C H 0.2763 1.1340 1.5770 0.227 Uiso 1 1 calc R . .
C2 C 0.2807(11) 1.0703(8) 1.3874(8) 0.099(3) Uani 1 1 d . . .
H2 H 0.1822 1.0472 1.3680 0.119 Uiso 1 1 calc R . .
C3 C 0.3021(12) 1.2006(8) 1.3475(10) 0.127(4) Uani 1 1 d . . .
H3A H 0.2585 1.2627 1.4003 0.190 Uiso 1 1 calc R . .
H3B H 0.2647 1.1947 1.2538 0.190 Uiso 1 1 calc R . .
H3C H 0.3972 1.2314 1.3618 0.190 Uiso 1 1 calc R . .
C4 C 0.3296(8) 0.9599(7) 1.2970(7) 0.070(2) Uani 1 1 d . . .
C5 C 0.3661(8) 0.7684(7) 1.2173(7) 0.072(2) Uani 1 1 d . . .
C12 C 0.1787(8) 0.8598(8) 0.7547(8) 0.076(2) Uani 1 1 d . . .
C13 C 0.1588(8) 1.0571(8) 0.8370(8) 0.074(2) Uani 1 1 d . . .
N1 N 0.3908(6) 0.9769(5) 1.1953(5) 0.0584(14) Uani 1 1 d . . .
N2 N 0.4139(6) 0.8502(5) 1.1413(5) 0.0617(15) Uani 1 1 d . . .
N3 N 0.3138(8) 0.8294(6) 1.3170(7) 0.085(2) Uani 1 1 d . . .
N4 N 0.2801(6) 1.0356(5) 0.8922(5) 0.0578(14) Uani 1 1 d . A .
N5 N 0.2944(6) 0.9066(5) 0.8381(5) 0.0603(14) Uani 1 1 d . . .
N6 N 0.0915(7) 0.9495(8) 0.7516(8) 0.091(2) Uani 1 1 d . A .
C9 C 0.224(3) 0.636(3) 0.726(3) 0.178(13) Uani 0.486(13) 1 d PU A 1
H9A H 0.2180 0.5576 0.6601 0.268 Uiso 0.486(13) 1 calc PR A 1
H9B H 0.1906 0.6112 0.8040 0.268 Uiso 0.486(13) 1 calc PR A 1
H9C H 0.3164 0.6767 0.7521 0.268 Uiso 0.486(13) 1 calc PR A 1
C10 C 0.056(2) 0.716(2) 0.553(3) 0.150(3) Uani 0.486(13) 1 d PU A 1
H10A H 0.0920 0.6765 0.4778 0.225 Uiso 0.486(13) 1 calc PR A 1
H10B H 0.0390 0.8058 0.5412 0.225 Uiso 0.486(13) 1 calc PR A 1
H10C H -0.0275 0.6636 0.5584 0.225 Uiso 0.486(13) 1 calc PR A 1
C11 C 0.1508(13) 0.7219(12) 0.6752(14) 0.148(2) Uani 0.486(13) 1 d PU A 1
H11 H 0.0781 0.6968 0.7240 0.178 Uiso 0.486(13) 1 calc PR A 1
C9' C 0.2669(19) 0.6618(18) 0.645(2) 0.099(6) Uani 0.514(13) 1 d PU A 2
H9'A H 0.3101 0.6310 0.7242 0.149 Uiso 0.514(13) 1 calc PR A 2
H9'B H 0.3292 0.7270 0.6185 0.149 Uiso 0.514(13) 1 calc PR A 2
H9'C H 0.2389 0.5873 0.5736 0.149 Uiso 0.514(13) 1 calc PR A 2
C10' C 0.038(2) 0.640(2) 0.693(3) 0.150(3) Uani 0.514(13) 1 d PU A 2
H10D H 0.0615 0.5959 0.7694 0.225 Uiso 0.514(13) 1 calc PR A 2
H10E H 0.0081 0.5732 0.6138 0.225 Uiso 0.514(13) 1 calc PR A 2
H10F H -0.0325 0.6925 0.7073 0.225 Uiso 0.514(13) 1 calc PR A 2
C11' C 0.1508(13) 0.7219(12) 0.6752(14) 0.148(2) Uani 0.514(13) 1 d PU A 2
H11' H 0.1170 0.7437 0.5863 0.178 Uiso 0.514(13) 1 calc PR A 2
C14 C 0.1034(10) 1.1852(11) 0.8720(12) 0.114(4) Uani 0.56(2) 1 d P A 3
H14 H 0.1791 1.2453 0.9296 0.137 Uiso 0.56(2) 1 calc PR A 3
C15 C 0.0014(13) 1.1771(12) 0.9513(12) 0.152(5) Uani 0.56(2) 1 d P A 3
H15A H -0.0727 1.1112 0.9049 0.229 Uiso 0.56(2) 1 calc PR A 3
H15B H -0.0297 1.2629 0.9672 0.229 Uiso 0.56(2) 1 calc PR A 3
H15C H 0.0370 1.1516 1.0358 0.229 Uiso 0.56(2) 1 calc PR A 3
C16 C 0.069(2) 1.2533(18) 0.746(2) 0.109(8) Uani 0.56(2) 1 d PU A 3
H16A H 0.0096 1.1911 0.6769 0.164 Uiso 0.56(2) 1 calc PR A 3
H16B H 0.1510 1.2805 0.7147 0.164 Uiso 0.56(2) 1 calc PR A 3
H16C H 0.0259 1.3306 0.7699 0.164 Uiso 0.56(2) 1 calc PR A 3
C14' C 0.1034(10) 1.1852(11) 0.8720(12) 0.114(4) Uani 0.44(2) 1 d P A 4
H14' H 0.0401 1.1746 0.7866 0.137 Uiso 0.44(2) 1 calc PR A 4
C15' C 0.0014(13) 1.1771(12) 0.9513(12) 0.152(5) Uani 0.44(2) 1 d P A 4
H15D H 0.0248 1.2455 1.0293 0.229 Uiso 0.44(2) 1 calc PR A 4
H15E H -0.0074 1.0905 0.9792 0.229 Uiso 0.44(2) 1 calc PR A 4
H15F H -0.0828 1.1897 0.8994 0.229 Uiso 0.44(2) 1 calc PR A 4
C16' C 0.169(3) 1.291(3) 0.854(3) 0.143(13) Uani 0.44(2) 1 d PU A 4
H16D H 0.2456 1.3168 0.9248 0.214 Uiso 0.44(2) 1 calc PR A 4
H16E H 0.1124 1.3604 0.8531 0.214 Uiso 0.44(2) 1 calc PR A 4
H16F H 0.1995 1.2754 0.7687 0.214 Uiso 0.44(2) 1 calc PR A 4
C6 C 0.3741(15) 0.6206(11) 1.1921(18) 0.185(4) Uani 1 1 d U . .
H6 H 0.4052 0.6011 1.1058 0.223 Uiso 1 1 calc R . .
C7 C 0.2475(14) 0.5451(10) 1.1794(15) 0.188(4) Uani 1 1 d U . .
H7A H 0.2360 0.4731 1.1051 0.282 Uiso 1 1 calc R . .
H7B H 0.1783 0.6015 1.1636 0.282 Uiso 1 1 calc R . .
H7C H 0.2411 0.5089 1.2608 0.282 Uiso 1 1 calc R . .
C8 C 0.4659(13) 0.5782(10) 1.2897(16) 0.189(4) Uani 1 1 d U . .
H8A H 0.4533 0.6166 1.3777 0.283 Uiso 1 1 calc R . .
H8B H 0.5564 0.6067 1.2779 0.283 Uiso 1 1 calc R . .
H8C H 0.4511 0.4821 1.2805 0.283 Uiso 1 1 calc R . .
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 72.04(11) . 2_677 ?
N1 Bi1 N5 85.22(18) . 2_677 ?
N2 Bi1 Bi1 72.77(12) 2_677 2_677 ?
N2 Bi1 N1 144.81(15) 2_677 . ?
N2 Bi1 N5 84.11(18) 2_677 2_677 ?
N4 Bi1 Bi1 72.89(11) . 2_677 ?
N4 Bi1 N1 84.23(18) . . ?
N4 Bi1 N2 85.37(19) . 2_677 ?
N4 Bi1 N5 144.62(16) . 2_677 ?
N5 Bi1 Bi1 71.73(12) 2_677 2_677 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 103.4 . . ?
C1 C2 C3 116.7(9) . . ?
C1 C2 C4 114.0(8) . . ?
C3 C2 H2 103.4 . . ?
C3 C2 C4 113.7(7) . . ?
C4 C2 H2 103.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C2 125.6(7) . . ?
N1 C4 N3 112.6(6) . . ?
N3 C4 C2 121.8(7) . . ?
N2 C5 N3 113.7(6) . . ?
N2 C5 C6 121.8(9) . . ?
N3 C5 C6 124.5(9) . . ?
N5 C12 N6 112.5(7) . . ?
N5 C12 C11 123.1(8) . . ?
N6 C12 C11 124.4(9) . . ?
N4 C13 N6 112.1(7) . . ?
N4 C13 C14 122.9(8) . . ?
N6 C13 C14 125.0(8) . . ?
C4 N1 Bi1 148.0(4) . . ?
C4 N1 N2 105.8(5) . . ?
N2 N1 Bi1 106.2(3) . . ?
C5 N2 Bi1 145.4(4) . 2_677 ?
C5 N2 N1 105.6(5) . . ?
N1 N2 Bi1 109.0(4) . 2_677 ?
C5 N3 C4 102.3(6) . . ?
C13 N4 Bi1 143.9(5) . . ?
C13 N4 N5 106.3(6) . . ?
N5 N4 Bi1 109.7(4) . . ?
C12 N5 Bi1 148.9(4) . 2_677 ?
C12 N5 N4 105.4(5) . . ?
N4 N5 Bi1 105.7(4) . 2_677 ?
C12 N6 C13 103.7(7) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
C11 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C12 C11 H11 91.5 . . ?
C9 C11 C12 114.1(17) . . ?
C9 C11 C10 134.4(19) . . ?
C9 C11 H11 91.5 . . ?
C10 C11 C12 111.3(13) . . ?
C10 C11 H11 91.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C13 C14 H14 104.9 . . ?
C13 C14 C16 111.2(10) . . ?
C15 C14 C13 115.0(9) . . ?
C15 C14 H14 104.9 . . ?
C15 C14 C16 114.7(10) . . ?
C16 C14 H14 104.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C5 C6 H6 107.3 . . ?
C7 C6 C5 111.6(11) . . ?
C7 C6 H6 107.3 . . ?
C7 C6 C8 109.6(13) . . ?
C8 C6 C5 113.6(11) . . ?
C8 C6 H6 107.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 Bi1 2.8650(4) 2_677 ?
Bi1 N1 2.472(5) . ?
Bi1 N2 2.417(5) 2_677 ?
Bi1 N4 2.402(5) . ?
Bi1 N5 2.484(6) 2_677 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.416(12) . ?
C2 H2 0.9800 . ?
C2 C3 1.441(11) . ?
C2 C4 1.526(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 N1 1.308(8) . ?
C4 N3 1.363(9) . ?
C5 N2 1.313(8) . ?
C5 N3 1.327(8) . ?
C5 C6 1.501(12) . ?
C12 N5 1.330(9) . ?
C12 N6 1.336(9) . ?
C12 C11 1.491(12) . ?
C13 N4 1.321(8) . ?
C13 N6 1.341(10) . ?
C13 C14 1.493(11) . ?
N1 N2 1.387(6) . ?
N2 Bi1 2.417(5) 2_677 ?
N4 N5 1.381(6) . ?
N5 Bi1 2.484(6) 2_677 ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C11 1.31(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.44(2) . ?
C11 H11 0.9800 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.407(13) . ?
C14 C16 1.54(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C6 H6 0.9800 . ?
C6 C7 1.395(16) . ?
C6 C8 1.397(16) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
