#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:17:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179239 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/59/4315994.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_4315994
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         '4(C12 H14 N2), Bi6 Cl26, 1.7O'
_chemical_formula_sum            'C48 H56 Bi6 Cl26 N8 O1.7'
_chemical_formula_weight         2947.87
_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             2009-12-03T14:41:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.774(8)
_cell_angle_beta                 103.196(7)
_cell_angle_gamma                108.088(6)
_cell_formula_units_Z            1
_cell_length_a                   9.3993(5)
_cell_length_b                   12.6132(13)
_cell_length_c                   19.8496(18)
_cell_measurement_reflns_used    10350
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     2103.0(3)
_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    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.057
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55725
_diffrn_reflns_theta_full        31.01
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    13.373
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         13325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0237P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                7418
_reflns_number_total             13325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901525p_si_002_3.cif
_cod_data_source_block           2a
_cod_database_code               4315994
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 0.88988(2) 0.935316(17) 0.719003(11) 0.03239(6) Uani 1 1 d . . .
Bi2 Bi 0.52580(2) 0.634807(16) 0.448401(10) 0.02623(5) Uani 1 1 d . . .
Bi3 Bi 0.16944(2) 0.337253(17) 0.175130(11) 0.03419(6) Uani 1 1 d . . .
Cl1 Cl 1.05652(18) 1.08699(15) 0.83826(9) 0.0624(5) Uani 1 1 d . . .
Cl2 Cl 1.09186(17) 1.02592(14) 0.65998(9) 0.0570(4) Uani 1 1 d . . .
Cl3 Cl 0.73470(18) 1.06332(13) 0.68976(9) 0.0587(4) Uani 1 1 d . . .
Cl4 Cl 0.69880(17) 0.78021(13) 0.57631(8) 0.0590(5) Uani 1 1 d . . .
Cl5 Cl 0.31295(14) 0.51706(11) 0.51618(7) 0.0385(3) Uani 1 1 d . . .
Cl6 Cl 0.37546(17) 0.76947(13) 0.42357(8) 0.0511(4) Uani 1 1 d . . .
Cl7 Cl 0.34568(17) 0.48775(13) 0.31447(8) 0.0574(4) Uani 1 1 d . . .
Cl8 Cl 0.73172(16) 0.73308(13) 0.39094(8) 0.0504(4) Uani 1 1 d . . .
Cl9 Cl 0.38811(19) 0.44601(14) 0.12127(9) 0.0595(4) Uani 1 1 d . . .
Cl10 Cl 0.00954(19) 0.19485(16) 0.05131(9) 0.0701(5) Uani 1 1 d . . .
Cl11 Cl 0.0097(2) 0.47120(15) 0.14687(10) 0.0723(5) Uani 1 1 d . . .
Cl12 Cl -0.05081(16) 0.21686(12) 0.23554(8) 0.0462(4) Uani 1 1 d . . .
Cl13 Cl 0.32440(15) 0.18697(12) 0.20987(8) 0.0438(4) Uani 1 1 d . . .
O1 O 0.8507(16) 1.4027(12) -0.0299(7) 0.129(5) Uani 0.43 1 d P . .
O2 O 0.145(2) 1.3756(14) -0.0553(8) 0.154(6) Uani 0.43 1 d P . .
N1 N 0.1349(6) 0.4320(4) 0.7160(3) 0.0505(14) Uani 1 1 d . . .
N2 N 0.2182(6) 0.8774(4) 0.5436(3) 0.0467(13) Uani 1 1 d . . .
N3 N 0.4191(7) 0.8148(5) 0.1951(3) 0.0540(14) Uani 1 1 d . . .
N4 N 0.4831(9) 1.2437(6) 0.0094(3) 0.0697(17) Uani 1 1 d . . .
C1 C 0.1184(9) 0.3353(6) 0.7510(4) 0.073(2) Uani 1 1 d . . .
H1A H 0.1817 0.2933 0.7379 0.109 Uiso 1 1 calc R . .
H1B H 0.0105 0.2844 0.7357 0.109 Uiso 1 1 calc R . .
H1C H 0.1524 0.3658 0.8021 0.109 Uiso 1 1 calc R . .
C2 C 0.0119(7) 0.4409(7) 0.6731(4) 0.071(2) Uani 1 1 d . . .
H2 H -0.0872 0.3861 0.6651 0.086 Uiso 1 1 calc R . .
C3 C 0.0265(7) 0.5288(6) 0.6403(4) 0.066(2) Uani 1 1 d . . .
H3 H -0.0628 0.5333 0.6109 0.079 Uiso 1 1 calc R . .
C4 C 0.1707(6) 0.6108(5) 0.6496(3) 0.0381(14) Uani 1 1 d . . .
C5 C 0.2970(7) 0.5981(6) 0.6934(4) 0.069(2) Uani 1 1 d . . .
H5 H 0.3976 0.6503 0.7012 0.083 Uiso 1 1 calc R . .
C6 C 0.2757(8) 0.5087(6) 0.7259(4) 0.071(2) Uani 1 1 d . . .
H6 H 0.3628 0.502 0.7557 0.085 Uiso 1 1 calc R . .
C7 C 0.1882(6) 0.7051(5) 0.6140(3) 0.0377(14) Uani 1 1 d . . .
C8 C 0.3312(6) 0.7899(6) 0.6251(3) 0.0581(18) Uani 1 1 d . . .
H8 H 0.4204 0.7895 0.657 0.07 Uiso 1 1 calc R . .
C9 C 0.3436(7) 0.8740(6) 0.5900(4) 0.0624(19) Uani 1 1 d . . .
H9 H 0.4414 0.9306 0.5983 0.075 Uiso 1 1 calc R . .
C10 C 0.2352(8) 0.9712(6) 0.5067(4) 0.0639(19) Uani 1 1 d . . .
H10A H 0.1981 0.9385 0.4558 0.096 Uiso 1 1 calc R . .
H10B H 0.3437 1.0204 0.5204 0.096 Uiso 1 1 calc R . .
H10C H 0.1748 1.0157 0.5199 0.096 Uiso 1 1 calc R . .
C11 C 0.0803(8) 0.7990(6) 0.5333(4) 0.076(2) Uani 1 1 d . . .
H11 H -0.0076 0.8032 0.5027 0.091 Uiso 1 1 calc R . .
C12 C 0.0619(7) 0.7113(5) 0.5663(4) 0.069(2) Uani 1 1 d . . .
H12 H -0.0371 0.6553 0.5563 0.083 Uiso 1 1 calc R . .
C13 C 0.4056(9) 0.7266(6) 0.2353(4) 0.074(2) Uani 1 1 d . . .
H13A H 0.4637 0.68 0.2224 0.111 Uiso 1 1 calc R . .
H13B H 0.2972 0.6786 0.2241 0.111 Uiso 1 1 calc R . .
H13C H 0.4469 0.7634 0.2857 0.111 Uiso 1 1 calc R . .
C14 C 0.2920(8) 0.8190(7) 0.1508(4) 0.073(2) Uani 1 1 d . . .
H14 H 0.1939 0.7652 0.1454 0.088 Uiso 1 1 calc R . .
C15 C 0.3032(7) 0.9005(7) 0.1134(4) 0.068(2) Uani 1 1 d . . .
H15 H 0.213 0.9005 0.0821 0.082 Uiso 1 1 calc R . .
C16 C 0.4440(7) 0.9818(5) 0.1211(3) 0.0427(14) Uani 1 1 d . . .
C17 C 0.5708(8) 0.9754(6) 0.1666(4) 0.084(3) Uani 1 1 d . . .
H17 H 0.6702 1.0286 0.1732 0.1 Uiso 1 1 calc R . .
C18 C 0.5541(8) 0.8921(6) 0.2026(4) 0.082(2) Uani 1 1 d . . .
H18 H 0.6432 0.8904 0.2339 0.098 Uiso 1 1 calc R . .
C19 C 0.4565(7) 1.0714(6) 0.0810(3) 0.0457(15) Uani 1 1 d . . .
C20 C 0.3275(8) 1.0840(6) 0.0385(4) 0.0641(19) Uani 1 1 d . . .
H20 H 0.2275 1.0332 0.0333 0.077 Uiso 1 1 calc R . .
C21 C 0.3443(10) 1.1695(7) 0.0039(4) 0.077(2) Uani 1 1 d . . .
H21 H 0.255 1.1757 -0.0243 0.092 Uiso 1 1 calc R . .
C22 C 0.4939(12) 1.3372(7) -0.0307(5) 0.128(4) Uani 1 1 d . . .
H22A H 0.5969 1.3959 -0.0118 0.192 Uiso 1 1 calc R . .
H22B H 0.4173 1.3708 -0.025 0.192 Uiso 1 1 calc R . .
H22C H 0.4743 1.3038 -0.0807 0.192 Uiso 1 1 calc R . .
C23 C 0.6072(10) 1.2354(7) 0.0496(5) 0.086(2) Uani 1 1 d . . .
H24 H 0.7051 1.2881 0.0535 0.103 Uiso 1 1 calc R . .
C24 C 0.6001(8) 1.1519(6) 0.0868(4) 0.072(2) Uani 1 1 d . . .
H23 H 0.6918 1.1499 0.1156 0.087 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'
Cl Cl 0.148 0.159 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.011 0.006 '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
Bi2 Cl4 Bi1 178.46(7) . . ?
Bi2 Cl5 Bi2 95.19(4) . 2_666 ?
Bi2 Cl7 Bi3 178.09(6) . . ?
Bi3 Cl12 Bi1 96.88(4) . 2_666 ?
Bi3 Cl13 Bi1 96.71(4) . 2_666 ?
C2 N1 C6 119.0(6) . . ?
C2 N1 C1 121.2(6) . . ?
C6 N1 C1 119.7(6) . . ?
C11 N2 C9 119.0(6) . . ?
C11 N2 C10 120.8(6) . . ?
C9 N2 C10 120.1(6) . . ?
C18 N3 C14 118.2(6) . . ?
C18 N3 C13 121.1(6) . . ?
C14 N3 C13 120.7(6) . . ?
C23 N4 C21 118.7(7) . . ?
C23 N4 C22 121.9(8) . . ?
C21 N4 C22 119.4(8) . . ?
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 121.5(6) . . ?
N1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 121.3(6) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 115.9(6) . . ?
C5 C4 C7 122.2(5) . . ?
C3 C4 C7 121.8(5) . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 121.8(6) . . ?
N1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C12 C7 C8 116.5(6) . . ?
C12 C7 C4 121.3(5) . . ?
C8 C7 C4 122.2(5) . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N2 C9 C8 121.4(6) . . ?
N2 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
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 121.9(6) . . ?
N2 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 120.6(6) . . ?
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 121.2(7) . . ?
N3 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 116.5(7) . . ?
C17 C16 C19 122.5(6) . . ?
C15 C16 C19 121.1(6) . . ?
C16 C17 C18 120.6(7) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
N3 C18 C17 122.6(6) . . ?
N3 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 C24 115.5(7) . . ?
C20 C19 C16 123.1(6) . . ?
C24 C19 C16 121.3(6) . . ?
C21 C20 C19 121.1(7) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N4 C21 C20 121.9(7) . . ?
N4 C21 H21 119 . . ?
C20 C21 H21 119 . . ?
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 122.9(8) . . ?
N4 C23 H24 118.5 . . ?
C24 C23 H24 118.5 . . ?
C23 C24 C19 119.8(7) . . ?
C23 C24 H23 120.1 . . ?
C19 C24 H23 120.1 . . ?
Cl2 Bi1 Cl3 93.41(6) . . ?
Cl2 Bi1 Cl1 89.85(6) . . ?
Cl3 Bi1 Cl1 89.59(5) . . ?
Cl2 Bi1 Cl13 173.52(5) . 2_666 ?
Cl3 Bi1 Cl13 93.06(5) . 2_666 ?
Cl1 Bi1 Cl13 90.55(5) . 2_666 ?
Cl2 Bi1 Cl12 92.53(5) . 2_666 ?
Cl3 Bi1 Cl12 173.73(5) . 2_666 ?
Cl1 Bi1 Cl12 88.43(5) . 2_666 ?
Cl13 Bi1 Cl12 81.01(4) 2_666 2_666 ?
Cl2 Bi1 Cl4 87.15(5) . . ?
Cl3 Bi1 Cl4 86.01(5) . . ?
Cl1 Bi1 Cl4 174.52(6) . . ?
Cl13 Bi1 Cl4 92.95(4) 2_666 . ?
Cl12 Bi1 Cl4 96.29(4) 2_666 . ?
Cl8 Bi2 Cl6 92.28(5) . . ?
Cl8 Bi2 Cl4 90.67(5) . . ?
Cl6 Bi2 Cl4 90.53(5) . . ?
Cl8 Bi2 Cl7 88.74(5) . . ?
Cl6 Bi2 Cl7 88.43(5) . . ?
Cl4 Bi2 Cl7 178.79(5) . . ?
Cl8 Bi2 Cl5 175.60(4) . . ?
Cl6 Bi2 Cl5 92.03(4) . . ?
Cl4 Bi2 Cl5 88.42(5) . . ?
Cl7 Bi2 Cl5 92.24(4) . . ?
Cl8 Bi2 Cl5 90.86(4) . 2_666 ?
Cl6 Bi2 Cl5 176.42(4) . 2_666 ?
Cl4 Bi2 Cl5 87.70(5) . 2_666 ?
Cl7 Bi2 Cl5 93.37(4) . 2_666 ?
Cl5 Bi2 Cl5 84.81(4) . 2_666 ?
Cl10 Bi3 Cl11 89.57(6) . . ?
Cl10 Bi3 Cl9 90.89(6) . . ?
Cl11 Bi3 Cl9 92.25(6) . . ?
Cl10 Bi3 Cl12 89.92(5) . . ?
Cl11 Bi3 Cl12 90.74(5) . . ?
Cl9 Bi3 Cl12 176.91(5) . . ?
Cl10 Bi3 Cl13 90.62(5) . . ?
Cl11 Bi3 Cl13 175.99(5) . . ?
Cl9 Bi3 Cl13 91.75(5) . . ?
Cl12 Bi3 Cl13 85.26(4) . . ?
Cl10 Bi3 Cl7 177.87(6) . . ?
Cl11 Bi3 Cl7 92.04(5) . . ?
Cl9 Bi3 Cl7 90.44(5) . . ?
Cl12 Bi3 Cl7 88.66(5) . . ?
Cl13 Bi3 Cl7 87.68(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
Cl1 Bi1 2.5741(15) . ?
Cl2 Bi1 2.5309(14) . ?
Cl3 Bi1 2.5427(14) . ?
Cl4 Bi2 2.6713(15) . ?
Cl4 Bi1 2.9479(15) . ?
Cl5 Bi2 2.8426(13) . ?
Cl5 Bi2 2.8696(13) 2_666 ?
Cl6 Bi2 2.5654(13) . ?
Cl7 Bi2 2.7739(14) . ?
Cl7 Bi3 2.8584(15) . ?
Cl8 Bi2 2.5655(13) . ?
Cl9 Bi3 2.6457(15) . ?
Cl10 Bi3 2.5815(16) . ?
Cl11 Bi3 2.6336(16) . ?
Cl12 Bi3 2.7981(14) . ?
Cl12 Bi1 2.9247(14) 2_666 ?
Cl13 Bi3 2.8088(14) . ?
Cl13 Bi1 2.9219(14) 2_666 ?
N1 C2 1.318(8) . ?
N1 C6 1.322(8) . ?
N1 C1 1.489(8) . ?
N2 C11 1.310(7) . ?
N2 C9 1.336(7) . ?
N2 C10 1.481(7) . ?
N3 C18 1.296(8) . ?
N3 C14 1.334(8) . ?
N3 C13 1.467(8) . ?
N4 C23 1.300(9) . ?
N4 C21 1.316(9) . ?
N4 C22 1.521(9) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 C3 1.367(9) . ?
C2 H2 0.93 . ?
C3 C4 1.374(7) . ?
C3 H3 0.93 . ?
C4 C5 1.372(8) . ?
C4 C7 1.470(8) . ?
C5 C6 1.377(9) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
C7 C12 1.372(8) . ?
C7 C8 1.376(7) . ?
C8 C9 1.356(8) . ?
C8 H8 0.93 . ?
C9 H9 0.93 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.364(9) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 C15 1.359(9) . ?
C14 H14 0.93 . ?
C15 C16 1.355(8) . ?
C15 H15 0.93 . ?
C16 C17 1.355(8) . ?
C16 C19 1.480(8) . ?
C17 C18 1.358(9) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C20 1.380(8) . ?
C19 C24 1.381(8) . ?
C20 C21 1.361(9) . ?
C20 H20 0.93 . ?
C21 H21 0.93 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 C24 1.377(10) . ?
C23 H24 0.93 . ?
C24 H23 0.93 . ?
Bi1 Cl13 2.9219(14) 2_666 ?
Bi1 Cl12 2.9247(14) 2_666 ?
Bi2 Cl5 2.8696(13) 2_666 ?
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
C6 N1 C2 C3 -1.4(11) . . . . ?
C1 N1 C2 C3 -179.4(6) . . . . ?
N1 C2 C3 C4 1.0(11) . . . . ?
C2 C3 C4 C5 0.2(10) . . . . ?
C2 C3 C4 C7 179.4(6) . . . . ?
C3 C4 C5 C6 -1.0(10) . . . . ?
C7 C4 C5 C6 179.9(6) . . . . ?
C2 N1 C6 C5 0.7(11) . . . . ?
C1 N1 C6 C5 178.6(6) . . . . ?
C4 C5 C6 N1 0.6(11) . . . . ?
C5 C4 C7 C12 175.1(6) . . . . ?
C3 C4 C7 C12 -4.1(9) . . . . ?
C5 C4 C7 C8 -3.3(9) . . . . ?
C3 C4 C7 C8 177.6(5) . . . . ?
C12 C7 C8 C9 -0.1(9) . . . . ?
C4 C7 C8 C9 178.3(6) . . . . ?
C11 N2 C9 C8 1.6(10) . . . . ?
C10 N2 C9 C8 179.3(6) . . . . ?
C7 C8 C9 N2 -0.1(10) . . . . ?
C9 N2 C11 C12 -2.8(11) . . . . ?
C10 N2 C11 C12 179.5(6) . . . . ?
N2 C11 C12 C7 2.6(12) . . . . ?
C8 C7 C12 C11 -1.1(10) . . . . ?
C4 C7 C12 C11 -179.5(6) . . . . ?
C18 N3 C14 C15 1.3(11) . . . . ?
C13 N3 C14 C15 179.9(6) . . . . ?
N3 C14 C15 C16 -1.4(11) . . . . ?
C14 C15 C16 C17 1.2(10) . . . . ?
C14 C15 C16 C19 -179.4(6) . . . . ?
C15 C16 C17 C18 -0.9(11) . . . . ?
C19 C16 C17 C18 179.7(7) . . . . ?
C14 N3 C18 C17 -1.0(11) . . . . ?
C13 N3 C18 C17 -179.6(7) . . . . ?
C16 C17 C18 N3 0.8(13) . . . . ?
C17 C16 C19 C20 -175.3(7) . . . . ?
C15 C16 C19 C20 5.4(9) . . . . ?
C17 C16 C19 C24 1.6(9) . . . . ?
C15 C16 C19 C24 -177.7(6) . . . . ?
C24 C19 C20 C21 1.3(10) . . . . ?
C16 C19 C20 C21 178.3(6) . . . . ?
C23 N4 C21 C20 -0.8(11) . . . . ?
C22 N4 C21 C20 179.9(7) . . . . ?
C19 C20 C21 N4 0.0(11) . . . . ?
C21 N4 C23 C24 0.2(12) . . . . ?
C22 N4 C23 C24 179.6(7) . . . . ?
N4 C23 C24 C19 1.1(12) . . . . ?
C20 C19 C24 C23 -1.8(10) . . . . ?
C16 C19 C24 C23 -178.9(6) . . . . ?
Bi2 Cl4 Bi1 Cl2 121(2) . . . . ?
Bi2 Cl4 Bi1 Cl3 -145(2) . . . . ?
Bi2 Cl4 Bi1 Cl1 18E1(10) . . . . ?
Bi2 Cl4 Bi1 Cl13 -53(2) . . . 2_666 ?
Bi2 Cl4 Bi1 Cl12 29(2) . . . 2_666 ?
Bi1 Cl4 Bi2 Cl8 -122(2) . . . . ?
Bi1 Cl4 Bi2 Cl6 145(2) . . . . ?
Bi1 Cl4 Bi2 Cl7 176.6(17) . . . . ?
Bi1 Cl4 Bi2 Cl5 53(2) . . . . ?
Bi1 Cl4 Bi2 Cl5 -31(2) . . . 2_666 ?
Bi3 Cl7 Bi2 Cl8 27(2) . . . . ?
Bi3 Cl7 Bi2 Cl6 119(2) . . . . ?
Bi3 Cl7 Bi2 Cl4 88(3) . . . . ?
Bi3 Cl7 Bi2 Cl5 -149(2) . . . . ?
Bi3 Cl7 Bi2 Cl5 -64(2) . . . 2_666 ?
Bi2 Cl5 Bi2 Cl8 -9.7(6) 2_666 . . . ?
Bi2 Cl5 Bi2 Cl6 -178.31(4) 2_666 . . . ?
Bi2 Cl5 Bi2 Cl4 -87.83(5) 2_666 . . . ?
Bi2 Cl5 Bi2 Cl7 93.18(4) 2_666 . . . ?
Bi2 Cl5 Bi2 Cl5 0 2_666 . . 2_666 ?
Bi1 Cl12 Bi3 Cl10 93.55(5) 2_666 . . . ?
Bi1 Cl12 Bi3 Cl11 -176.88(5) 2_666 . . . ?
Bi1 Cl12 Bi3 Cl9 -11.6(9) 2_666 . . . ?
Bi1 Cl12 Bi3 Cl13 2.92(4) 2_666 . . . ?
Bi1 Cl12 Bi3 Cl7 -84.85(5) 2_666 . . . ?
Bi1 Cl13 Bi3 Cl10 -92.79(5) 2_666 . . . ?
Bi1 Cl13 Bi3 Cl11 -0.1(7) 2_666 . . . ?
Bi1 Cl13 Bi3 Cl9 176.30(5) 2_666 . . . ?
Bi1 Cl13 Bi3 Cl12 -2.93(4) 2_666 . . . ?
Bi1 Cl13 Bi3 Cl7 85.93(5) 2_666 . . . ?
Bi2 Cl7 Bi3 Cl10 101(2) . . . . ?
Bi2 Cl7 Bi3 Cl11 -120(2) . . . . ?
Bi2 Cl7 Bi3 Cl9 -27(2) . . . . ?
Bi2 Cl7 Bi3 Cl12 150(2) . . . . ?
Bi2 Cl7 Bi3 Cl13 64(2) . . . . ?
