#------------------------------------------------------------------------------
#$Date: 2023-03-25 01:56:54 +0200 (Sat, 25 Mar 2023) $
#$Revision: 282060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712673.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_7712673
loop_
_publ_author_name
'Guo, Zhifang'
'Deacon, Glen B.'
'Junk, Peter Courtney'
_publ_section_title
;
 Never a dull moment with praseodymium metal
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00534H
_journal_year                    2023
_chemical_formula_moiety         'C60 H44 Bi2 N8, C4 H8 O2'
_chemical_formula_sum            'C64 H52 Bi2 N8 O2'
_chemical_formula_weight         1383.09
_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
_audit_creation_date             2023-01-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-19 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                117.21(3)
_cell_angle_beta                 90.85(3)
_cell_angle_gamma                101.57(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7300(19)
_cell_length_b                   12.096(2)
_cell_length_c                   12.680(3)
_cell_measurement_reflns_used    792
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     1290.5(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23882
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.820
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.865
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.071
_refine_diff_density_min         -2.011
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²+3.6203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4271
_reflns_number_total             4548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00534h2.cif
_cod_data_source_block           1
_cod_database_code               7712673
_shelx_shelxl_version_number     2018/3
_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_max   0.610
_shelx_estimated_absorpt_t_min   0.547
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5(0.033) H20(0.033) H8(0.029) H23(0.028) H16(0.036) H4(0.036)
 H26(0.036) H30(0.028) H1(0.034) H2(0.038) H19(0.037) H15(0.043) H27(0.038)
 H17(0.042) H18(0.041) H3(0.042) H28(0.036) H14(0.05) H29(0.035) H13(0.062)
 H13A(0.062) H11(0.075) H11A(0.075) H12(0.062) H31B(0.079) H31A(0.079)
 H31D(0.079) H31C(0.079) H32A(0.134) H32B(0.134) H32C(0.134) H32D(0.134)
 H12A(0.062)
 Fixed X: H5(0.184741) H20(0.91799) H8(0.137185) H23(0.933507) H16(0.508949)
 H4(0.147169) H26(0.719404) H30(1.087904) H1(0.20649) H2(0.181608)
 H19(0.877222) H15(0.091437) H27(0.83652) H17(0.469271) H18(0.655085)
 H3(0.148344) H28(1.076456) H14(0.109881) H29(1.201383) H13(0.300276)
 H13A(0.319155) H11(0.459091) H11A(0.477438) H12(0.511556) H31B(0.658008)
 H31A(0.561047) H31D(0.633721) H31C(0.476014) H32A(0.420735) H32B(0.584193)
 H32C(0.490044) H32D(0.592685) H12A(0.446608)
 Fixed Y: H5(0.496425) H20(0.825626) H8(0.531237) H23(0.772974) H16(0.677603)
 H4(0.476474) H26(0.874084) H30(0.876914) H1(0.876622) H2(0.858423)
 H19(0.733579) H15(0.482489) H27(0.885033) H17(0.587451) H18(0.61076)
 H3(0.656126) H28(0.888132) H14(0.383197) H29(0.883897) H13(0.461514)
 H13A(0.438729) H11(0.735463) H11A(0.712327) H12(0.57841) H31B(0.995186)
 H31A(0.883721) H31D(0.912156) H31C(0.926429) H32A(0.813685) H32B(0.816936)
 H32C(0.777094) H32D(0.888836) H12A(0.658421)
 Fixed Z: H5(0.483753) H20(0.697062) H8(0.303009) H23(0.452436) H16(0.550733)
 H4(0.657993) H26(0.194941) H30(0.350254) H1(0.672188) H2(0.848316)
 H19(0.823148) H15(0.093079) H27(0.039431) H17(0.679042) H18(0.81196)
 H3(0.838642) H28(0.037336) H14(-0.110412) H29(0.192368) H13(-0.184228) H13A(-
 0.179264) H11(0.146784) H11A(0.151063) H12(-0.043857) H31B(0.943447)
 H31A(0.827213) H31D(0.862997) H31C(0.853547) H32A(0.945706) H32B(0.972072)
 H32C(0.923634) H32D(1.040934) H12A(-0.058892)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.47974(2) 0.98417(2) 0.60468(2) 0.01842(10) Uani 1 1 d . . . . .
N2 N 0.3421(5) 0.7928(5) 0.3489(4) 0.0202(10) Uani 1 1 d . . . . .
N1 N 0.3197(5) 0.8105(5) 0.4606(4) 0.0199(10) Uani 1 1 d . . . . .
N3 N 0.6518(5) 0.8696(5) 0.5022(5) 0.0211(10) Uani 1 1 d . . . . .
N4 N 0.6961(5) 0.8991(5) 0.4148(4) 0.0208(10) Uani 1 1 d . . . . .
C9 C 0.2678(6) 0.6726(6) 0.2731(5) 0.0228(13) Uani 1 1 d . . . . .
C21 C 0.7190(7) 0.7593(6) 0.6099(6) 0.0236(13) Uani 1 1 d . . . . .
C22 C 0.7454(6) 0.8125(6) 0.5258(5) 0.0222(12) Uani 1 1 d . . . . .
C5 C 0.1835(7) 0.5697(6) 0.5572(6) 0.0275(14) Uani 1 1 d . . . . .
H5 H 0.184741 0.496425 0.483753 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8182(6) 0.8625(6) 0.3857(6) 0.0220(13) Uani 1 1 d . . . . .
C25 C 0.8911(7) 0.8745(6) 0.2883(5) 0.0222(13) Uani 1 1 d . . . . .
C10 C 0.2766(7) 0.6156(6) 0.1430(6) 0.0280(14) Uani 1 1 d . . . . .
C20 C 0.8266(7) 0.7762(6) 0.6920(6) 0.0277(14) Uani 1 1 d . . . . .
H20 H 0.917990 0.825626 0.697062 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1977(6) 0.6143(6) 0.3354(6) 0.0245(13) Uani 1 1 d . . . . .
H8 H 0.137185 0.531237 0.303009 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2343(6) 0.7025(6) 0.4546(6) 0.0231(13) Uani 1 1 d . . . . .
C23 C 0.8532(7) 0.8071(6) 0.4542(6) 0.0236(13) Uani 1 1 d . . . . .
H23 H 0.933507 0.772974 0.452436 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5845(7) 0.6887(6) 0.6057(6) 0.0300(14) Uani 1 1 d . . . . .
H16 H 0.508949 0.677603 0.550733 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1618(7) 0.5581(6) 0.6613(6) 0.0298(14) Uani 1 1 d . . . . .
H4 H 0.147169 0.476474 0.657993 0.036 Uiso 1 1 calc R U . . .
C26 C 0.8176(7) 0.8766(6) 0.1954(6) 0.0297(15) Uani 1 1 d . . . . .
H26 H 0.719404 0.874084 0.194941 0.036 Uiso 1 1 calc R U . . .
C30 C 1.0359(6) 0.8778(6) 0.2867(6) 0.0232(13) Uani 1 1 d . . . . .
H30 H 1.087904 0.876914 0.350254 0.028 Uiso 1 1 calc R U . . .
C1 C 0.1981(6) 0.7959(6) 0.6699(6) 0.0286(14) Uani 1 1 d . . . . .
H1 H 0.206490 0.876622 0.672188 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2033(6) 0.6896(6) 0.5627(6) 0.0241(13) Uani 1 1 d . . . . .
C2 C 0.1806(7) 0.7850(7) 0.7744(6) 0.0315(15) Uani 1 1 d . . . . .
H2 H 0.181608 0.858423 0.848316 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8023(7) 0.7214(7) 0.7672(6) 0.0310(14) Uani 1 1 d . . . . .
H19 H 0.877222 0.733579 0.823148 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1722(8) 0.5125(7) 0.0640(7) 0.0355(16) Uani 1 1 d . . . . .
H15 H 0.091437 0.482489 0.093079 0.043 Uiso 1 1 calc R U . . .
C27 C 0.8873(8) 0.8826(7) 0.1026(6) 0.0315(15) Uani 1 1 d . . . . .
H27 H 0.836520 0.885033 0.039431 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5610(7) 0.6348(7) 0.6818(7) 0.0353(16) Uani 1 1 d . . . . .
H17 H 0.469271 0.587451 0.679042 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6707(8) 0.6497(7) 0.7616(6) 0.0345(16) Uani 1 1 d . . . . .
H18 H 0.655085 0.610760 0.811960 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1616(7) 0.6647(7) 0.7684(7) 0.0346(16) Uani 1 1 d . . . . .
H3 H 0.148344 0.656126 0.838642 0.042 Uiso 1 1 calc R U . . .
C28 C 1.0297(7) 0.8849(6) 0.1014(6) 0.0300(14) Uani 1 1 d . . . . .
H28 H 1.076456 0.888132 0.037336 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1840(9) 0.4524(7) -0.0572(7) 0.0416(18) Uani 1 1 d . . . . .
H14 H 0.109881 0.383197 -0.110412 0.050 Uiso 1 1 calc R U . . .
C29 C 1.1034(7) 0.8824(6) 0.1932(6) 0.0292(14) Uani 1 1 d . . . . .
H29 H 1.201383 0.883897 0.192368 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2999(10) 0.4909(9) -0.1008(7) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.300276 0.461514 -0.184228 0.062 Uiso 0.49(4) 1 calc R U P A 1
H13A H 0.319155 0.438729 -0.179264 0.062 Uiso 0.51(4) 1 calc R U P A 2
C11 C 0.3950(10) 0.6556(9) 0.0987(7) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.459091 0.735463 0.146784 0.075 Uiso 0.49(4) 1 calc R U P A 1
H11A H 0.477438 0.712327 0.151063 0.075 Uiso 0.51(4) 1 calc R U P A 2
C12 C 0.419(4) 0.575(3) -0.020(3) 0.051(6) Uani 0.49(4) 1 d . U P A 1
H12 H 0.511556 0.578410 -0.043857 0.062 Uiso 0.49(4) 1 calc R U P A 1
C31 C 0.5590(11) 0.9472(10) 0.9110(10) 0.066(2) Uani 1 1 d D U . . .
H31B H 0.658008 0.995186 0.943447 0.079 Uiso 0.494(14) 1 calc R U P B 1
H31A H 0.561047 0.883721 0.827213 0.079 Uiso 0.494(14) 1 calc R U P B 1
H31D H 0.633721 0.912156 0.862997 0.079 Uiso 0.506(14) 1 calc R U P B 2
H31C H 0.476014 0.926429 0.853547 0.079 Uiso 0.506(14) 1 calc R U P B 2
C32 C 0.5164(17) 0.8702(14) 0.9785(13) 0.111(5) Uani 1 1 d . U . . .
H32A H 0.420735 0.813685 0.945706 0.134 Uiso 0.494(14) 1 calc R U P B 1
H32B H 0.584193 0.816936 0.972072 0.134 Uiso 0.494(14) 1 calc R U P B 1
H32C H 0.490044 0.777094 0.923634 0.134 Uiso 0.506(14) 1 calc R U P B 2
H32D H 0.592685 0.888836 1.040934 0.134 Uiso 0.506(14) 1 calc R U P B 2
O1 O 0.482(2) 1.041(2) 0.905(2) 0.107(4) Uani 0.494(14) 1 d . U P B 1
O1A O 0.607(2) 1.0809(19) 0.969(2) 0.108(4) Uani 0.506(14) 1 d . U P B 2
C12A C 0.391(4) 0.610(3) -0.027(3) 0.051(6) Uani 0.51(4) 1 d . U P A 2
H12A H 0.446608 0.658421 -0.058892 0.062 Uiso 0.51(4) 1 calc R U P A 2
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'
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
N2 Bi1 Bi1 66.86(11) 2_676 2_676 ?
N1 Bi1 Bi1 77.41(12) . 2_676 ?
N1 Bi1 N2 143.71(16) . 2_676 ?
N1 Bi1 N3 84.17(18) . . ?
N1 Bi1 N4 82.39(18) . 2_676 ?
N3 Bi1 Bi1 71.58(12) . 2_676 ?
N3 Bi1 N2 90.27(16) . 2_676 ?
N3 Bi1 N4 142.99(16) . 2_676 ?
N4 Bi1 Bi1 71.89(11) 2_676 2_676 ?
N4 Bi1 N2 80.79(16) 2_676 2_676 ?
N1 N2 Bi1 102.0(3) . 2_676 ?
C9 N2 Bi1 152.2(4) . 2_676 ?
C9 N2 N1 105.7(5) . . ?
N2 N1 Bi1 111.7(3) . . ?
N2 N1 C7 110.2(5) . . ?
C7 N1 Bi1 135.2(4) . . ?
N4 N3 Bi1 111.8(3) . . ?
C22 N3 Bi1 136.8(4) . . ?
C22 N3 N4 108.3(4) . . ?
N3 N4 Bi1 103.1(3) . 2_676 ?
C24 N4 Bi1 148.3(4) . 2_676 ?
C24 N4 N3 108.2(5) . . ?
N2 C9 C10 121.1(5) . . ?
N2 C9 C8 110.9(5) . . ?
C8 C9 C10 127.8(6) . . ?
C20 C21 C22 121.0(6) . . ?
C20 C21 C16 118.9(6) . . ?
C16 C21 C22 120.1(6) . . ?
N3 C22 C21 120.8(5) . . ?
N3 C22 C23 109.1(5) . . ?
C23 C22 C21 129.9(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.3(6) . . ?
N4 C24 C25 122.2(6) . . ?
N4 C24 C23 109.3(5) . . ?
C23 C24 C25 128.4(6) . . ?
C26 C25 C24 121.2(6) . . ?
C26 C25 C30 118.9(6) . . ?
C30 C25 C24 119.9(6) . . ?
C15 C10 C9 120.2(6) . . ?
C15 C10 C11 118.5(7) . . ?
C11 C10 C9 121.1(6) . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.5(6) . . ?
C19 C20 H20 119.7 . . ?
C9 C8 H8 127.3 . . ?
C7 C8 C9 105.4(5) . . ?
C7 C8 H8 127.3 . . ?
N1 C7 C8 107.7(5) . . ?
N1 C7 C6 122.1(6) . . ?
C8 C7 C6 130.0(6) . . ?
C22 C23 C24 105.1(5) . . ?
C22 C23 H23 127.4 . . ?
C24 C23 H23 127.4 . . ?
C21 C16 H16 120.0 . . ?
C17 C16 C21 120.1(7) . . ?
C17 C16 H16 120.0 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4 119.8 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(6) . . ?
C27 C26 H26 120.0 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.3(6) . . ?
C29 C30 H30 119.8 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.5(6) . . ?
C2 C1 H1 119.7 . . ?
C5 C6 C7 119.1(6) . . ?
C1 C6 C5 120.1(6) . . ?
C1 C6 C7 120.8(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 H2 120.5 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(7) . . ?
C18 C19 H19 119.7 . . ?
C10 C15 H15 119.6 . . ?
C10 C15 C14 120.8(7) . . ?
C14 C15 H15 119.6 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H27 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(6) . . ?
C29 C28 H28 120.1 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(8) . . ?
C13 C14 H14 119.6 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.4(6) . . ?
C28 C29 H29 119.8 . . ?
C14 C13 H13 120.6 . . ?
C14 C13 H13A 121.0 . . ?
C14 C13 C12 118.7(15) . . ?
C14 C13 C12A 118.1(15) . . ?
C12 C13 H13 120.6 . . ?
C12A C13 H13A 121.0 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 H11A 120.7 . . ?
C10 C11 C12 119.1(16) . . ?
C10 C11 C12A 118.7(16) . . ?
C12 C11 H11 120.5 . . ?
C12A C11 H11A 120.7 . . ?
C13 C12 C11 117(3) . . ?
C13 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
H31B C31 H31A 106.3 . . ?
H31D C31 H31C 106.5 . . ?
C32 C31 H31B 106.1 . . ?
C32 C31 H31A 106.1 . . ?
C32 C31 H31D 106.6 . . ?
C32 C31 H31C 106.6 . . ?
O1 C31 H31B 106.1 . . ?
O1 C31 H31A 106.1 . . ?
O1 C31 C32 124.8(13) . . ?
O1A C31 H31D 106.6 . . ?
O1A C31 H31C 106.6 . . ?
O1A C31 C32 123.0(14) . . ?
C31 C32 H32A 110.6 . . ?
C31 C32 H32B 110.6 . . ?
C31 C32 H32C 111.7 . . ?
C31 C32 H32D 111.7 . . ?
H32A C32 H32B 108.7 . . ?
H32C C32 H32D 109.4 . . ?
O1 C32 C31 105.7(15) 2_677 . ?
O1 C32 H32A 110.6 2_677 . ?
O1 C32 H32B 110.6 2_677 . ?
O1 C32 O1A 55.4(12) 2_677 2_677 ?
O1A C32 C31 100.5(14) 2_677 . ?
O1A C32 H32C 111.7 2_677 . ?
O1A C32 H32D 111.7 2_677 . ?
C32 O1 C31 105.1(17) 2_677 . ?
C31 O1A C32 104.8(15) . 2_677 ?
C13 C12A C11 117(2) . . ?
C13 C12A H12A 121.4 . . ?
C11 C12A H12A 121.4 . . ?
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 2.8722(7) 2_676 ?
Bi1 N2 2.696(5) 2_676 ?
Bi1 N1 2.296(5) . ?
Bi1 N3 2.400(5) . ?
Bi1 N4 2.501(5) 2_676 ?
N2 N1 1.360(7) . ?
N2 C9 1.356(8) . ?
N1 C7 1.369(8) . ?
N3 N4 1.362(7) . ?
N3 C22 1.352(8) . ?
N4 C24 1.349(8) . ?
C9 C10 1.480(9) . ?
C9 C8 1.386(9) . ?
C21 C22 1.478(8) . ?
C21 C20 1.383(9) . ?
C21 C16 1.398(9) . ?
C22 C23 1.390(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.404(10) . ?
C5 C6 1.393(9) . ?
C24 C25 1.482(8) . ?
C24 C23 1.391(9) . ?
C25 C26 1.383(10) . ?
C25 C30 1.402(9) . ?
C10 C15 1.382(10) . ?
C10 C11 1.386(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.380(9) . ?
C7 C6 1.479(9) . ?
C23 H23 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.389(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.382(9) . ?
C1 H1 0.9500 . ?
C1 C6 1.390(9) . ?
C1 C2 1.400(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.376(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(11) . ?
C18 H18 0.9500 . ?
C3 H3 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.373(10) . ?
C14 H14 0.9500 . ?
C14 C13 1.356(12) . ?
C29 H29 0.9500 . ?
C13 H13 0.9500 . ?
C13 H13A 0.9500 . ?
C13 C12 1.40(4) . ?
C13 C12A 1.40(4) . ?
C11 H11 0.9500 . ?
C11 H11A 0.9500 . ?
C11 C12 1.43(4) . ?
C11 C12A 1.42(4) . ?
C12 H12 0.9500 . ?
C31 H31B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31D 0.9900 . ?
C31 H31C 0.9900 . ?
C31 C32 1.535(17) . ?
C31 O1 1.51(2) . ?
C31 O1A 1.41(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 O1 1.37(2) 2_677 ?
C32 O1A 1.48(2) 2_677 ?
C12A H12A 0.9500 . ?
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
Bi1 N2 N1 Bi1 -13.6(4) 2_676 . . . ?
Bi1 N2 N1 C7 -177.5(4) 2_676 . . . ?
Bi1 N2 C9 C10 1.5(12) 2_676 . . . ?
Bi1 N2 C9 C8 176.9(6) 2_676 . . . ?
Bi1 N1 C7 C8 -160.3(4) . . . . ?
Bi1 N1 C7 C6 15.4(9) . . . . ?
Bi1 N3 N4 Bi1 -12.7(4) . . . 2_676 ?
Bi1 N3 N4 C24 162.4(4) . . . . ?
Bi1 N3 C22 C21 28.0(9) . . . . ?
Bi1 N3 C22 C23 -156.2(5) . . . . ?
Bi1 N4 C24 C25 -12.4(12) 2_676 . . . ?
Bi1 N4 C24 C23 171.6(6) 2_676 . . . ?
N2 N1 C7 C8 -1.8(7) . . . . ?
N2 N1 C7 C6 173.9(5) . . . . ?
N2 C9 C10 C15 -160.4(6) . . . . ?
N2 C9 C10 C11 25.9(10) . . . . ?
N2 C9 C8 C7 -1.5(7) . . . . ?
N1 N2 C9 C10 -174.9(5) . . . . ?
N1 N2 C9 C8 0.4(7) . . . . ?
N1 C7 C6 C5 -146.8(6) . . . . ?
N1 C7 C6 C1 31.2(9) . . . . ?
N3 N4 C24 C25 176.6(5) . . . . ?
N3 N4 C24 C23 0.6(7) . . . . ?
N3 C22 C23 C24 -0.7(7) . . . . ?
N4 N3 C22 C21 -174.7(5) . . . . ?
N4 N3 C22 C23 1.1(7) . . . . ?
N4 C24 C25 C26 -24.8(9) . . . . ?
N4 C24 C25 C30 158.2(6) . . . . ?
N4 C24 C23 C22 0.1(7) . . . . ?
C9 N2 N1 Bi1 164.7(4) . . . . ?
C9 N2 N1 C7 0.8(6) . . . . ?
C9 C10 C15 C14 -175.3(6) . . . . ?
C9 C10 C11 C12 161.1(19) . . . . ?
C9 C10 C11 C12A -171.8(18) . . . . ?
C9 C8 C7 N1 1.9(7) . . . . ?
C9 C8 C7 C6 -173.3(6) . . . . ?
C21 C22 C23 C24 174.6(6) . . . . ?
C21 C20 C19 C18 -0.2(10) . . . . ?
C21 C16 C17 C18 -0.5(11) . . . . ?
C22 N3 N4 Bi1 -176.2(4) . . . 2_676 ?
C22 N3 N4 C24 -1.1(7) . . . . ?
C22 C21 C20 C19 -177.3(6) . . . . ?
C22 C21 C16 C17 177.6(6) . . . . ?
C5 C4 C3 C2 1.1(10) . . . . ?
C24 C25 C26 C27 -177.3(6) . . . . ?
C24 C25 C30 C29 176.7(6) . . . . ?
C25 C24 C23 C22 -175.6(6) . . . . ?
C25 C26 C27 C28 0.7(10) . . . . ?
C25 C30 C29 C28 0.6(10) . . . . ?
C10 C9 C8 C7 173.5(6) . . . . ?
C10 C15 C14 C13 1.8(12) . . . . ?
C10 C11 C12 C13 26(3) . . . . ?
C10 C11 C12A C13 -27(3) . . . . ?
C20 C21 C22 N3 -137.9(6) . . . . ?
C20 C21 C22 C23 47.2(10) . . . . ?
C20 C21 C16 C17 -1.2(10) . . . . ?
C20 C19 C18 C17 -1.5(10) . . . . ?
C8 C9 C10 C15 25.0(10) . . . . ?
C8 C9 C10 C11 -148.6(9) . . . . ?
C8 C7 C6 C5 27.8(10) . . . . ?
C8 C7 C6 C1 -154.2(7) . . . . ?
C23 C24 C25 C26 150.4(7) . . . . ?
C23 C24 C25 C30 -26.7(10) . . . . ?
C16 C21 C22 N3 43.3(9) . . . . ?
C16 C21 C22 C23 -131.5(7) . . . . ?
C16 C21 C20 C19 1.5(10) . . . . ?
C16 C17 C18 C19 1.8(11) . . . . ?
C4 C5 C6 C7 176.5(6) . . . . ?
C4 C5 C6 C1 -1.5(9) . . . . ?
C26 C25 C30 C29 -0.4(9) . . . . ?
C26 C27 C28 C29 -0.6(10) . . . . ?
C30 C25 C26 C27 -0.2(10) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C6 C5 C4 C3 -0.7(10) . . . . ?
C6 C1 C2 C3 -3.1(10) . . . . ?
C2 C1 C6 C5 3.4(10) . . . . ?
C2 C1 C6 C7 -174.6(6) . . . . ?
C15 C10 C11 C12 -13(2) . . . . ?
C15 C10 C11 C12A 14(2) . . . . ?
C15 C14 C13 C12 12(2) . . . . ?
C15 C14 C13 C12A -15(2) . . . . ?
C27 C28 C29 C30 -0.1(10) . . . . ?
C14 C13 C12 C11 -26(3) . . . . ?
C14 C13 C12A C11 27(3) . . . . ?
C11 C10 C15 C14 -1.5(12) . . . . ?
C32 C31 O1 C32 58(2) . . . 2_677 ?
C32 C31 O1A C32 -67(2) . . . 2_677 ?
O1 C31 C32 O1 -58(2) . . . 2_677 ?
O1A C31 C32 O1A 65(2) . . . 2_677 ?
