#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316000.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_4316000
loop_
_publ_author_name
'Nicolas Leblanc'
'Wenhua Bi'
'Nicolas Mercier'
'Pascale Auban-Senzier'
'Claude Pasquier'
_publ_contact_author_address
;
Laboratoire Chimie Ingenierie Moleculaire Materiaux Angers
UMR CNRS 6501, Faculte des Sciences, 2 Bd Lavoisier, F-49045 Angers, France
;
_publ_contact_author_email       nicolas.mercier@univ-angers.fr
_publ_contact_author_fax         (33)2.41.73.54.05
_publ_contact_author_name        'Mercier, Nicolas'
_publ_contact_author_phone       (33)2.41.73.50.83
_publ_section_title
;
 Photochromism, Electrical Properties, and Structural Investigations of a
 Series of Hydrated Methylviologen Halobismuthate Hybrids: Influence of
 the Anionic Oligomer Size and Iodide Doping on the Photoinduced
 Properties and on the Dehydration Process
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5824
_journal_page_last               5833
_journal_paper_doi               10.1021/ic901525p
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Bi6 Cl24.6 I1.4, 4(C12 H14 N2)'
_chemical_formula_sum            'C48 H56 Bi6 Cl24.6 I1.4 N8'
_chemical_formula_weight         3048.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-12-07T17:01:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.979(10)
_cell_angle_beta                 96.181(12)
_cell_angle_gamma                108.223(6)
_cell_formula_units_Z            1
_cell_length_a                   9.4244(10)
_cell_length_b                   12.5997(10)
_cell_length_c                   19.156(3)
_cell_measurement_reflns_used    15821
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     2066.1(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.068
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65174
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    13.982
_exptl_absorpt_correction_T_max  0.6189
_exptl_absorpt_correction_T_min  0.2253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS (Sheldrick, Bruker, 2000))'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1393
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.052
_refine_diff_density_max         2.078
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         11924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0108P)²+30.0234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                6893
_reflns_number_total             11924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901525p_si_002_9.cif
_cod_data_source_block           4b
_cod_original_cell_volume        2066.2(4)
_cod_database_code               4316000
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 0.15245(4) 0.05723(3) 1.27236(2) 0.03368(10) Uani 1 1 d . . .
Bi2 Bi 0.45605(4) 0.36514(3) 1.55259(2) 0.02889(9) Uani 1 1 d . . .
Bi3 Bi 0.25532(5) 0.33133(4) 1.16388(2) 0.03516(10) Uani 1 1 d . . .
Cl12 Cl 0.3910(9) 0.1653(6) 1.1922(4) 0.048(3) Uani 0.937(4) 1 d P . .
I2 I 0.5142(7) 0.4346(4) 1.0900(3) 0.0607(10) Uani 0.509(6) 1 d P . .
Cl9 Cl 0.1303(14) 0.4825(15) 1.1403(11) 0.059(3) Uani 0.911(5) 1 d P . .
Cl1 Cl -0.0097(3) -0.0927(3) 1.15617(17) 0.0572(8) Uani 1 1 d . . .
Cl2 Cl 0.2991(3) -0.0808(3) 1.2893(2) 0.0617(9) Uani 1 1 d . . .
Cl3 Cl -0.0563(4) -0.0273(3) 1.33833(18) 0.0579(8) Uani 1 1 d . . .
Cl4 Cl 0.3244(3) 0.2116(3) 1.41951(15) 0.0507(8) Uani 1 1 d . . .
Cl5 Cl 0.3060(3) 0.5146(2) 1.51223(15) 0.0385(6) Uani 1 1 d . . .
Cl6 Cl 0.2252(3) 0.2681(3) 1.60464(17) 0.0512(7) Uani 1 1 d . . .
Cl7 Cl 0.5901(3) 0.5148(3) 1.68814(16) 0.0525(8) Uani 1 1 d . . .
Cl8 Cl 0.5976(3) 0.2313(3) 1.58535(16) 0.0490(7) Uani 1 1 d . . .
I3 I 0.091(4) 0.469(4) 1.138(3) 0.050(6) Uani 0.089(5) 1 d P . .
Cl10 Cl 0.1160(4) 0.1892(3) 1.04188(16) 0.0553(8) Uani 1 1 d . . .
Cl11 Cl 0.493(3) 0.422(2) 1.1052(11) 0.070(5) Uani 0.491(6) 1 d P . .
I1 I 0.392(3) 0.165(2) 1.1953(16) 0.048(10) Uani 0.063(4) 1 d P . .
Cl13 Cl 0.0233(3) 0.2222(3) 1.22973(16) 0.0451(7) Uani 1 1 d . . .
N1 N 0.0781(12) 0.4361(9) 0.7210(6) 0.051(3) Uani 1 1 d . . .
N2 N 0.2138(11) 0.8776(8) 0.5445(5) 0.046(2) Uani 1 1 d . . .
N3 N 0.5749(11) 0.8110(10) 1.1866(6) 0.053(3) Uani 1 1 d . . .
N4 N 0.7787(12) 1.2183(10) 0.9879(7) 0.061(3) Uani 1 1 d . . .
C1 C 0.0503(18) 0.3413(11) 0.7564(9) 0.073(4) Uani 1 1 d . . .
H1A H -0.0572 0.3056 0.7532 0.11 Uiso 1 1 calc R . .
H1B H 0.1 0.3719 0.8067 0.11 Uiso 1 1 calc R . .
H1C H 0.09 0.2845 0.7323 0.11 Uiso 1 1 calc R . .
C2 C -0.0316(16) 0.4480(13) 0.6792(8) 0.067(4) Uani 1 1 d . . .
H2 H -0.1294 0.3946 0.6722 0.08 Uiso 1 1 calc R . .
C3 C -0.0104(14) 0.5339(13) 0.6457(7) 0.065(4) Uani 1 1 d . . .
H3 H -0.0931 0.5403 0.618 0.078 Uiso 1 1 calc R . .
C4 C 0.1345(12) 0.6123(10) 0.6526(6) 0.040(3) Uani 1 1 d . . .
C5 C 0.2501(13) 0.5980(11) 0.6952(8) 0.058(3) Uani 1 1 d . . .
H5 H 0.3494 0.6485 0.7015 0.069 Uiso 1 1 calc R . .
C6 C 0.2209(15) 0.5100(12) 0.7287(8) 0.063(4) Uani 1 1 d . . .
H6 H 0.3008 0.5013 0.7571 0.075 Uiso 1 1 calc R . .
C7 C 0.1635(12) 0.7050(10) 0.6161(6) 0.039(3) Uani 1 1 d . . .
C8 C 0.3085(13) 0.7848(12) 0.6226(7) 0.054(3) Uani 1 1 d . . .
H8 H 0.3911 0.7814 0.6522 0.065 Uiso 1 1 calc R . .
C9 C 0.3300(13) 0.8679(12) 0.5857(7) 0.054(3) Uani 1 1 d . . .
H9 H 0.428 0.9189 0.5895 0.065 Uiso 1 1 calc R . .
C10 C 0.2433(17) 0.9710(12) 0.5045(8) 0.066(4) Uani 1 1 d . . .
H10A H 0.2746 0.9445 0.4598 0.1 Uiso 1 1 calc R . .
H10B H 0.3221 1.0402 0.5346 0.1 Uiso 1 1 calc R . .
H10C H 0.1517 0.9875 0.4939 0.1 Uiso 1 1 calc R . .
C11 C 0.0787(15) 0.8041(11) 0.5373(9) 0.074(5) Uani 1 1 d . . .
H11 H -0.001 0.8096 0.5068 0.089 Uiso 1 1 calc R . .
C12 C 0.0474(15) 0.7194(11) 0.5720(9) 0.071(5) Uani 1 1 d . . .
H12 H -0.0526 0.6704 0.5663 0.085 Uiso 1 1 calc R . .
C13 C 0.5308(17) 0.7240(13) 1.2314(8) 0.074(4) Uani 1 1 d . . .
H13A H 0.5102 0.647 1.201 0.111 Uiso 1 1 calc R . .
H13B H 0.4415 0.7281 1.25 0.111 Uiso 1 1 calc R . .
H13C H 0.6129 0.742 1.2714 0.111 Uiso 1 1 calc R . .
C14 C 0.5745(15) 0.7747(12) 1.1164(7) 0.055(3) Uani 1 1 d . . .
H14 H 0.5507 0.6959 1.0945 0.066 Uiso 1 1 calc R . .
C15 C 0.6084(15) 0.8513(11) 1.0762(6) 0.055(3) Uani 1 1 d . . .
H15 H 0.6048 0.8246 1.0264 0.066 Uiso 1 1 calc R . .
C16 C 0.6486(12) 0.9699(10) 1.1086(6) 0.041(3) Uani 1 1 d . . .
C17 C 0.6524(13) 1.0041(11) 1.1821(7) 0.051(3) Uani 1 1 d . . .
H17 H 0.6788 1.0824 1.206 0.061 Uiso 1 1 calc R . .
C18 C 0.6176(15) 0.9233(13) 1.2200(7) 0.059(4) Uani 1 1 d . . .
H18 H 0.6239 0.9472 1.2702 0.071 Uiso 1 1 calc R . .
C19 C 0.6900(11) 1.0558(10) 1.0653(6) 0.041(3) Uani 1 1 d . . .
C20 C 0.7114(14) 1.0234(12) 0.9947(7) 0.057(3) Uani 1 1 d . . .
H20 H 0.6972 0.9463 0.9723 0.068 Uiso 1 1 calc R . .
C21 C 0.7543(16) 1.1072(14) 0.9575(8) 0.067(4) Uani 1 1 d . . .
H21 H 0.7663 1.0846 0.9095 0.08 Uiso 1 1 calc R . .
C22 C 0.8380(19) 1.3059(14) 0.9485(10) 0.091(5) Uani 1 1 d . . .
H22A H 0.8433 1.2676 0.9 0.137 Uiso 1 1 calc R . .
H22B H 0.9378 1.3574 0.9739 0.137 Uiso 1 1 calc R . .
H22C H 0.7713 1.3496 0.9458 0.137 Uiso 1 1 calc R . .
C23 C 0.7590(16) 1.2515(13) 1.0558(9) 0.069(4) Uani 1 1 d . . .
H23 H 0.7767 1.3297 1.0771 0.082 Uiso 1 1 calc R . .
C24 C 0.7125(15) 1.1723(12) 1.0957(8) 0.061(4) Uani 1 1 d . . .
H24 H 0.6963 1.1968 1.1427 0.073 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
Bi Bi -4.108 10.257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.474 1.812 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.148 0.159 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
Cl3 Bi1 Cl1 87.54(11) . . ?
Cl3 Bi1 Cl2 95.37(11) . . ?
Cl1 Bi1 Cl2 89.21(11) . . ?
Cl3 Bi1 Cl13 95.95(10) . . ?
Cl1 Bi1 Cl13 87.75(10) . . ?
Cl2 Bi1 Cl13 168.14(10) . . ?
Cl3 Bi1 I1 177.6(6) . . ?
Cl1 Bi1 I1 93.0(6) . . ?
Cl2 Bi1 I1 87.0(6) . . ?
Cl13 Bi1 I1 81.7(6) . . ?
Cl3 Bi1 Cl4 85.94(10) . . ?
Cl1 Bi1 Cl4 172.54(11) . . ?
Cl2 Bi1 Cl4 87.81(11) . . ?
Cl13 Bi1 Cl4 96.51(9) . . ?
I1 Bi1 Cl4 93.7(6) . . ?
Cl3 Bi1 Cl12 177.04(16) . . ?
Cl1 Bi1 Cl12 92.25(16) . . ?
Cl2 Bi1 Cl12 87.58(16) . . ?
Cl13 Bi1 Cl12 81.09(15) . . ?
I1 Bi1 Cl12 1.0(7) . . ?
Cl4 Bi1 Cl12 94.46(17) . . ?
Cl10 Bi3 Cl9 92.0(4) . . ?
Cl10 Bi3 Cl11 90.7(5) . . ?
Cl9 Bi3 Cl11 92.6(7) . . ?
Cl10 Bi3 I3 88.4(10) . . ?
Cl9 Bi3 I3 7.0(11) . . ?
Cl11 Bi3 I3 98.6(11) . . ?
Cl10 Bi3 Cl13 89.91(11) . . ?
Cl9 Bi3 Cl13 93.5(3) . . ?
Cl11 Bi3 Cl13 173.9(6) . . ?
I3 Bi3 Cl13 87.5(10) . . ?
Cl10 Bi3 Cl12 88.64(17) . . ?
Cl9 Bi3 Cl12 179.0(4) . . ?
Cl11 Bi3 Cl12 88.2(6) . . ?
I3 Bi3 Cl12 172.6(9) . . ?
Cl13 Bi3 Cl12 85.73(16) . . ?
Cl10 Bi3 I1 89.5(6) . . ?
Cl9 Bi3 I1 178.0(7) . . ?
Cl11 Bi3 I1 88.8(7) . . ?
I3 Bi3 I1 172.3(10) . . ?
Cl13 Bi3 I1 85.2(4) . . ?
Cl12 Bi3 I1 1.0(7) . . ?
Cl10 Bi3 Cl7 176.03(10) . 2_668 ?
Cl9 Bi3 Cl7 90.3(4) . 2_668 ?
Cl11 Bi3 Cl7 92.4(6) . 2_668 ?
I3 Bi3 Cl7 93.6(10) . 2_668 ?
Cl13 Bi3 Cl7 86.72(9) . 2_668 ?
Cl12 Bi3 Cl7 89.02(17) . 2_668 ?
I1 Bi3 Cl7 88.2(6) . 2_668 ?
Cl10 Bi3 I2 88.50(14) . . ?
Cl9 Bi3 I2 90.4(4) . . ?
Cl11 Bi3 I2 3.2(7) . . ?
I3 Bi3 I2 96.3(10) . . ?
Cl13 Bi3 I2 175.87(12) . . ?
Cl12 Bi3 I2 90.42(18) . . ?
I1 Bi3 I2 91.0(5) . . ?
Cl7 Bi3 I2 94.72(13) 2_668 . ?
Bi3 Cl12 Bi1 94.5(2) . . ?
Bi2 Cl4 Bi1 173.10(13) . . ?
Bi2 Cl5 Bi2 95.44(7) 2_668 . ?
Bi2 Cl7 Bi3 176.91(13) . 2_668 ?
Bi3 I1 Bi1 94.6(8) . . ?
Bi3 Cl13 Bi1 98.42(8) . . ?
C2 N1 C6 118.4(12) . . ?
C2 N1 C1 121.7(12) . . ?
C6 N1 C1 119.8(12) . . ?
C11 N2 C9 119.0(12) . . ?
C11 N2 C10 121.2(11) . . ?
C9 N2 C10 119.7(11) . . ?
C14 N3 C18 120.9(12) . . ?
C14 N3 C13 120.3(12) . . ?
C18 N3 C13 118.8(11) . . ?
C21 N4 C23 119.5(13) . . ?
C21 N4 C22 120.4(14) . . ?
C23 N4 C22 120.0(13) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.4(12) . . ?
N1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C2 C3 C4 119.9(13) . . ?
C2 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
C5 C4 C3 116.5(12) . . ?
C5 C4 C7 121.6(10) . . ?
C3 C4 C7 121.9(11) . . ?
C4 C5 C6 120.8(12) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N1 C6 C5 120.9(12) . . ?
N1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C12 C7 C8 115.3(12) . . ?
C12 C7 C4 122.0(10) . . ?
C8 C7 C4 122.7(10) . . ?
C9 C8 C7 120.3(11) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N2 C9 C8 121.6(11) . . ?
N2 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 123.1(12) . . ?
N2 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C7 120.6(12) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 120.3(12) . . ?
N3 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.6(11) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 117.1(12) . . ?
C17 C16 C19 121.7(11) . . ?
C15 C16 C19 121.2(10) . . ?
C18 C17 C16 119.9(12) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
N3 C18 C17 121.1(12) . . ?
N3 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C24 117.8(12) . . ?
C20 C19 C16 121.3(11) . . ?
C24 C19 C16 120.8(11) . . ?
C19 C20 C21 119.1(13) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
N4 C21 C20 122.4(13) . . ?
N4 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C24 121.3(14) . . ?
N4 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 119.8(13) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
Cl6 Bi2 Cl8 92.58(11) . . ?
Cl6 Bi2 Cl4 89.99(10) . . ?
Cl8 Bi2 Cl4 90.66(10) . . ?
Cl6 Bi2 Cl7 89.48(10) . . ?
Cl8 Bi2 Cl7 87.80(10) . . ?
Cl4 Bi2 Cl7 178.35(11) . . ?
Cl6 Bi2 Cl5 173.82(9) . 2_668 ?
Cl8 Bi2 Cl5 93.47(9) . 2_668 ?
Cl4 Bi2 Cl5 88.72(9) . 2_668 ?
Cl7 Bi2 Cl5 91.97(9) . 2_668 ?
Cl6 Bi2 Cl5 89.37(9) . . ?
Cl8 Bi2 Cl5 177.87(9) . . ?
Cl4 Bi2 Cl5 88.48(9) . . ?
Cl7 Bi2 Cl5 93.08(9) . . ?
Cl5 Bi2 Cl5 84.56(8) 2_668 . ?
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 Cl3 2.536(3) . ?
Bi1 Cl1 2.536(3) . ?
Bi1 Cl2 2.589(3) . ?
Bi1 Cl13 2.932(3) . ?
Bi1 I1 2.97(2) . ?
Bi1 Cl4 2.989(3) . ?
Bi1 Cl12 3.005(7) . ?
Bi3 Cl10 2.526(3) . ?
Bi3 Cl9 2.626(17) . ?
Bi3 Cl11 2.665(17) . ?
Bi3 I3 2.75(5) . ?
Bi3 Cl13 2.785(3) . ?
Bi3 Cl12 2.888(7) . ?
Bi3 I1 2.92(3) . ?
Bi3 Cl7 2.965(3) 2_668 ?
Bi3 I2 3.038(5) . ?
Cl4 Bi2 2.717(3) . ?
Cl5 Bi2 2.861(3) 2_668 ?
Cl5 Bi2 2.869(3) . ?
Cl6 Bi2 2.564(3) . ?
Cl7 Bi2 2.739(3) . ?
Cl7 Bi3 2.965(3) 2_668 ?
Cl8 Bi2 2.593(3) . ?
N1 C2 1.306(17) . ?
N1 C6 1.346(15) . ?
N1 C1 1.470(16) . ?
N2 C11 1.291(16) . ?
N2 C9 1.334(15) . ?
N2 C10 1.514(15) . ?
N3 C14 1.318(14) . ?
N3 C18 1.325(16) . ?
N3 C13 1.524(16) . ?
N4 C21 1.324(17) . ?
N4 C23 1.327(17) . ?
N4 C22 1.476(17) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 C3 1.353(19) . ?
C2 H2 0.93 . ?
C3 C4 1.384(16) . ?
C3 H3 0.93 . ?
C4 C5 1.372(16) . ?
C4 C7 1.462(15) . ?
C5 C6 1.372(17) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C12 1.392(16) . ?
C7 C8 1.393(16) . ?
C8 C9 1.366(17) . ?
C8 H8 0.93 . ?
C9 H9 0.93 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.353(19) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 C15 1.350(17) . ?
C14 H14 0.93 . ?
C15 C16 1.394(16) . ?
C15 H15 0.93 . ?
C16 C17 1.369(15) . ?
C16 C19 1.490(16) . ?
C17 C18 1.358(17) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C20 1.376(15) . ?
C19 C24 1.390(16) . ?
C20 C21 1.385(18) . ?
C20 H20 0.93 . ?
C21 H21 0.93 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 C24 1.384(19) . ?
C23 H23 0.93 . ?
C24 H24 0.93 . ?
Bi2 Cl5 2.861(3) 2_668 ?
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
Cl10 Bi3 Cl12 Bi1 -93.60(18) . . . . ?
Cl9 Bi3 Cl12 Bi1 3E1(2) . . . . ?
Cl11 Bi3 Cl12 Bi1 175.7(6) . . . . ?
I3 Bi3 Cl12 Bi1 -28(8) . . . . ?
Cl13 Bi3 Cl12 Bi1 -3.58(16) . . . . ?
I1 Bi3 Cl12 Bi1 5E1(3) . . . . ?
Cl7 Bi3 Cl12 Bi1 83.20(17) 2_668 . . . ?
I2 Bi3 Cl12 Bi1 177.91(19) . . . . ?
Cl3 Bi1 Cl12 Bi3 5(3) . . . . ?
Cl1 Bi1 Cl12 Bi3 90.80(18) . . . . ?
Cl2 Bi1 Cl12 Bi3 179.92(19) . . . . ?
Cl13 Bi1 Cl12 Bi3 3.44(15) . . . . ?
I1 Bi1 Cl12 Bi3 -13E1(4) . . . . ?
Cl4 Bi1 Cl12 Bi3 -92.47(18) . . . . ?
Cl3 Bi1 Cl4 Bi2 -70.9(11) . . . . ?
Cl1 Bi1 Cl4 Bi2 -99.9(13) . . . . ?
Cl2 Bi1 Cl4 Bi2 -166.4(11) . . . . ?
Cl13 Bi1 Cl4 Bi2 24.6(11) . . . . ?
I1 Bi1 Cl4 Bi2 106.7(12) . . . . ?
Cl12 Bi1 Cl4 Bi2 106.2(11) . . . . ?
Cl10 Bi3 I1 Bi1 -92.8(6) . . . . ?
Cl9 Bi3 I1 Bi1 43(17) . . . . ?
Cl11 Bi3 I1 Bi1 176.5(9) . . . . ?
I3 Bi3 I1 Bi1 -19(9) . . . . ?
Cl13 Bi3 I1 Bi1 -2.8(6) . . . . ?
Cl12 Bi3 I1 Bi1 -13E1(3) . . . . ?
Cl7 Bi3 I1 Bi1 84.1(7) 2_668 . . . ?
I2 Bi3 I1 Bi1 178.7(6) . . . . ?
Cl3 Bi1 I1 Bi3 -13(14) . . . . ?
Cl1 Bi1 I1 Bi3 90.0(7) . . . . ?
Cl2 Bi1 I1 Bi3 179.0(7) . . . . ?
Cl13 Bi1 I1 Bi3 2.7(6) . . . . ?
Cl4 Bi1 I1 Bi3 -93.4(6) . . . . ?
Cl12 Bi1 I1 Bi3 5E1(4) . . . . ?
Cl10 Bi3 Cl13 Bi1 92.34(10) . . . . ?
Cl9 Bi3 Cl13 Bi1 -175.7(4) . . . . ?
Cl11 Bi3 Cl13 Bi1 -3(5) . . . . ?
I3 Bi3 Cl13 Bi1 -179.3(10) . . . . ?
Cl12 Bi3 Cl13 Bi1 3.70(16) . . . . ?
I1 Bi3 Cl13 Bi1 2.9(6) . . . . ?
Cl7 Bi3 Cl13 Bi1 -85.56(9) 2_668 . . . ?
I2 Bi3 Cl13 Bi1 24.9(19) . . . . ?
Cl3 Bi1 Cl13 Bi3 176.49(10) . . . . ?
Cl1 Bi1 Cl13 Bi3 -96.22(10) . . . . ?
Cl2 Bi1 Cl13 Bi3 -20.9(5) . . . . ?
I1 Bi1 Cl13 Bi3 -2.8(6) . . . . ?
Cl4 Bi1 Cl13 Bi3 89.92(9) . . . . ?
Cl12 Bi1 Cl13 Bi3 -3.59(16) . . . . ?
C6 N1 C2 C3 -3(2) . . . . ?
C1 N1 C2 C3 -179.8(13) . . . . ?
N1 C2 C3 C4 3(2) . . . . ?
C2 C3 C4 C5 -0.9(19) . . . . ?
C2 C3 C4 C7 178.6(12) . . . . ?
C3 C4 C5 C6 -0.1(19) . . . . ?
C7 C4 C5 C6 -179.6(12) . . . . ?
C2 N1 C6 C5 2(2) . . . . ?
C1 N1 C6 C5 178.8(13) . . . . ?
C4 C5 C6 N1 0(2) . . . . ?
C5 C4 C7 C12 179.1(13) . . . . ?
C3 C4 C7 C12 -0.4(17) . . . . ?
C5 C4 C7 C8 -0.6(16) . . . . ?
C3 C4 C7 C8 179.9(12) . . . . ?
C12 C7 C8 C9 -1.5(18) . . . . ?
C4 C7 C8 C9 178.2(11) . . . . ?
C11 N2 C9 C8 -2.4(19) . . . . ?
C10 N2 C9 C8 -179.9(12) . . . . ?
C7 C8 C9 N2 2.0(19) . . . . ?
C9 N2 C11 C12 3(2) . . . . ?
C10 N2 C11 C12 -179.9(14) . . . . ?
N2 C11 C12 C7 -2(2) . . . . ?
C8 C7 C12 C11 2(2) . . . . ?
C4 C7 C12 C11 -178.1(13) . . . . ?
C18 N3 C14 C15 -4.2(19) . . . . ?
C13 N3 C14 C15 177.7(12) . . . . ?
N3 C14 C15 C16 1.9(19) . . . . ?
C14 C15 C16 C17 0.2(18) . . . . ?
C14 C15 C16 C19 178.5(11) . . . . ?
C15 C16 C17 C18 -0.1(17) . . . . ?
C19 C16 C17 C18 -178.3(11) . . . . ?
C14 N3 C18 C17 4.4(19) . . . . ?
C13 N3 C18 C17 -177.4(11) . . . . ?
C16 C17 C18 N3 -2.2(19) . . . . ?
C17 C16 C19 C20 168.7(11) . . . . ?
C15 C16 C19 C20 -9.4(16) . . . . ?
C17 C16 C19 C24 -9.5(16) . . . . ?
C15 C16 C19 C24 172.3(11) . . . . ?
C24 C19 C20 C21 0.2(18) . . . . ?
C16 C19 C20 C21 -178.1(11) . . . . ?
C23 N4 C21 C20 -1(2) . . . . ?
C22 N4 C21 C20 174.3(13) . . . . ?
C19 C20 C21 N4 1(2) . . . . ?
C21 N4 C23 C24 0(2) . . . . ?
C22 N4 C23 C24 -176.0(13) . . . . ?
N4 C23 C24 C19 2(2) . . . . ?
C20 C19 C24 C23 -1.8(18) . . . . ?
C16 C19 C24 C23 176.5(11) . . . . ?
Bi1 Cl4 Bi2 Cl6 69.4(11) . . . . ?
Bi1 Cl4 Bi2 Cl8 162.0(11) . . . . ?
Bi1 Cl4 Bi2 Cl7 141(3) . . . . ?
Bi1 Cl4 Bi2 Cl5 -104.6(11) . . . 2_668 ?
Bi1 Cl4 Bi2 Cl5 -20.0(11) . . . . ?
Bi3 Cl7 Bi2 Cl6 97(2) 2_668 . . . ?
Bi3 Cl7 Bi2 Cl8 5(2) 2_668 . . . ?
Bi3 Cl7 Bi2 Cl4 26(5) 2_668 . . . ?
Bi3 Cl7 Bi2 Cl5 -89(2) 2_668 . . 2_668 ?
Bi3 Cl7 Bi2 Cl5 -173(2) 2_668 . . . ?
Bi2 Cl5 Bi2 Cl6 -178.86(10) 2_668 . . . ?
Bi2 Cl5 Bi2 Cl8 -23(3) 2_668 . . . ?
Bi2 Cl5 Bi2 Cl4 -88.86(9) 2_668 . . . ?
Bi2 Cl5 Bi2 Cl7 91.69(9) 2_668 . . . ?
Bi2 Cl5 Bi2 Cl5 0 2_668 . . 2_668 ?
