#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/59/4315996.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_4315996
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 Cl25.6 I0.4, 4(C12 H14 N2), 1.5(O)'
_chemical_formula_sum            'C48 H56 Bi6 Cl25.6 I0.4 N8 O1.5'
_chemical_formula_weight         2981.25
_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             2009-12-03T16:48:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.518(8)
_cell_angle_beta                 103.518(10)
_cell_angle_gamma                108.027(7)
_cell_formula_units_Z            1
_cell_length_a                   9.3866(11)
_cell_length_b                   12.6026(8)
_cell_length_c                   19.868(2)
_cell_measurement_reflns_used    8860
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     2100.0(4)
_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      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0805
_diffrn_reflns_av_unetI/netI     0.1087
_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       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48931
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    13.76
_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    2.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1409
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         12243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0180P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                6134
_reflns_number_total             12243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901525p_si_002_5.cif
_cod_data_source_block           3a
_cod_original_formula_sum        'C48 H56 Bi6 Cl25.6 I0.4 N8 O1.5 '
_cod_database_code               4315996
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
Bi2 Bi 0.52519(3) 0.63501(2) 0.448552(14) 0.02743(7) Uani 1 1 d . . .
Bi1 Bi 0.89118(3) 0.93435(2) 0.718721(14) 0.03300(8) Uani 1 1 d . . .
Bi3 Bi 0.16775(3) 0.33841(2) 0.175613(14) 0.03561(8) Uani 1 1 d . . .
Cl7 Cl 0.3441(2) 0.48862(15) 0.31453(10) 0.0577(6) Uani 1 1 d . . .
Cl6 Cl 0.7303(2) 0.73375(15) 0.39132(10) 0.0518(5) Uani 1 1 d . . .
Cl8 Cl 0.3740(2) 0.76935(15) 0.42367(10) 0.0525(5) Uani 1 1 d . . .
Cl5 Cl 0.68673(19) 0.48294(14) 0.48386(9) 0.0386(4) Uani 1 1 d . . .
Cl4 Cl 0.6985(2) 0.77999(16) 0.57610(10) 0.0598(6) Uani 1 1 d . . .
Cl3 Cl 1.0915(2) 1.02527(16) 0.65919(11) 0.0581(6) Uani 1 1 d . . .
Cl2 Cl 0.7360(2) 1.06266(16) 0.69001(11) 0.0601(6) Uani 1 1 d . . .
Cl1 Cl 1.0635(18) 1.0938(15) 0.8392(9) 0.0587(19) Uani 0.863(3) 1 d P . .
I1 I 1.073(4) 1.082(3) 0.8518(18) 0.087(9) Uani 0.137(3) 1 d P . .
Cl12 Cl 0.6763(2) 0.81157(15) 0.78891(10) 0.0444(5) Uani 1 1 d . . .
Cl13 Cl 1.0517(2) 0.78159(15) 0.76417(10) 0.0482(5) Uani 1 1 d . . .
Cl10 Cl 0.0066(5) 0.1935(3) 0.0530(2) 0.0685(12) Uani 0.978(3) 1 d P . .
Cl11 Cl 0.3862(2) 0.44847(17) 0.12112(11) 0.0572(6) Uani 1 1 d . . .
Cl9 Cl 0.0070(8) 0.4707(6) 0.1474(3) 0.0748(16) Uani 0.959(3) 1 d P . .
I2 I -0.018(5) 0.485(4) 0.125(2) 0.084(13) Uani 0.041(3) 1 d P . .
N1 N 0.8628(9) 0.5693(6) 0.2852(4) 0.0536(18) Uani 1 1 d . . .
N2 N 0.7785(8) 0.1208(5) 0.4549(3) 0.0466(17) Uani 1 1 d . . .
N3 N 0.4163(9) -0.1857(6) 0.1955(4) 0.0531(18) Uani 1 1 d . . .
N4 N 0.4844(13) 0.2430(7) 0.0112(4) 0.075(2) Uani 1 1 d . . .
C1 C 0.8813(10) 0.6666(7) 0.2495(5) 0.072(3) Uani 1 1 d . . .
H1A H 0.9082 0.7376 0.2846 0.108 Uiso 1 1 calc R . .
H1B H 0.7843 0.6521 0.2136 0.108 Uiso 1 1 calc R . .
H1C H 0.9633 0.6724 0.2275 0.108 Uiso 1 1 calc R . .
C2 C 0.9851(10) 0.5588(8) 0.3270(5) 0.077(3) Uani 1 1 d . . .
H2 H 1.0843 0.6132 0.3345 0.093 Uiso 1 1 calc R . .
C6 C 0.7241(11) 0.4906(7) 0.2756(5) 0.072(3) Uani 1 1 d . . .
H6 H 0.6354 0.4964 0.2462 0.087 Uiso 1 1 calc R . .
C3 C 0.9729(9) 0.4713(8) 0.3600(5) 0.072(3) Uani 1 1 d . . .
H3 H 1.0633 0.4669 0.3888 0.086 Uiso 1 1 calc R . .
C5 C 0.7051(9) 0.4011(6) 0.3071(5) 0.068(3) Uani 1 1 d . . .
H5 H 0.6049 0.347 0.298 0.081 Uiso 1 1 calc R . .
C4 C 0.8294(8) 0.3897(6) 0.3513(4) 0.0396(19) Uani 1 1 d . . .
C7 C 0.8104(8) 0.2955(6) 0.3867(4) 0.0359(18) Uani 1 1 d . . .
C12 C 0.9367(9) 0.2858(7) 0.4343(5) 0.067(3) Uani 1 1 d . . .
H12 H 1.0368 0.34 0.4433 0.081 Uiso 1 1 calc R . .
C8 C 0.6692(9) 0.2110(7) 0.3757(4) 0.057(2) Uani 1 1 d . . .
H8 H 0.58 0.2117 0.3436 0.068 Uiso 1 1 calc R . .
C11 C 0.9190(10) 0.2008(7) 0.4679(5) 0.075(3) Uani 1 1 d . . .
H11 H 1.006 0.198 0.5004 0.09 Uiso 1 1 calc R . .
C9 C 0.6554(9) 0.1273(7) 0.4097(4) 0.062(2) Uani 1 1 d . . .
H9 H 0.5565 0.072 0.4013 0.074 Uiso 1 1 calc R . .
C10 C 0.7662(9) 0.0288(6) 0.4941(4) 0.067(3) Uani 1 1 d . . .
H10A H 0.6638 0.0029 0.5004 0.101 Uiso 1 1 calc R . .
H10B H 0.845 0.0592 0.5401 0.101 Uiso 1 1 calc R . .
H10C H 0.7818 -0.0348 0.467 0.101 Uiso 1 1 calc R . .
C13 C 0.4006(10) -0.2743(7) 0.2367(5) 0.079(3) Uani 1 1 d . . .
H13A H 0.4258 -0.3364 0.2139 0.119 Uiso 1 1 calc R . .
H13B H 0.2946 -0.3036 0.2385 0.119 Uiso 1 1 calc R . .
H13C H 0.4714 -0.2403 0.2846 0.119 Uiso 1 1 calc R . .
C14 C 0.2902(10) -0.1830(8) 0.1507(5) 0.073(3) Uani 1 1 d . . .
H14 H 0.1923 -0.2381 0.1444 0.088 Uiso 1 1 calc R . .
C18 C 0.5509(11) -0.1051(8) 0.2047(6) 0.093(4) Uani 1 1 d . . .
H18 H 0.6403 -0.1059 0.2366 0.112 Uiso 1 1 calc R . .
C15 C 0.3013(9) -0.1001(8) 0.1133(4) 0.070(3) Uani 1 1 d . . .
H15 H 0.2107 -0.1001 0.0818 0.084 Uiso 1 1 calc R . .
C17 C 0.5667(10) -0.0220(8) 0.1707(5) 0.088(3) Uani 1 1 d . . .
H17 H 0.6652 0.035 0.1808 0.106 Uiso 1 1 calc R . .
C16 C 0.4416(9) -0.0182(7) 0.1212(4) 0.0438(19) Uani 1 1 d . . .
C19 C 0.4568(10) 0.0724(7) 0.0822(4) 0.049(2) Uani 1 1 d . . .
C20 C 0.3272(10) 0.0873(7) 0.0425(4) 0.064(2) Uani 1 1 d . . .
H20 H 0.227 0.0395 0.0397 0.076 Uiso 1 1 calc R . .
C24 C 0.6012(11) 0.1465(9) 0.0861(5) 0.084(3) Uani 1 1 d . . .
H24 H 0.6913 0.1395 0.1133 0.101 Uiso 1 1 calc R . .
C21 C 0.3453(13) 0.1728(10) 0.0067(5) 0.085(3) Uani 1 1 d . . .
H21 H 0.2566 0.1807 -0.0212 0.102 Uiso 1 1 calc R . .
C23 C 0.6143(14) 0.2306(10) 0.0504(6) 0.095(3) Uani 1 1 d . . .
H23 H 0.7135 0.28 0.053 0.114 Uiso 1 1 calc R . .
C22 C 0.5034(15) 0.3375(9) -0.0263(6) 0.134(5) Uani 1 1 d . . .
H22A H 0.4229 0.3109 -0.0717 0.201 Uiso 1 1 calc R . .
H22B H 0.6048 0.3594 -0.0337 0.201 Uiso 1 1 calc R . .
H22C H 0.4946 0.4029 0.0025 0.201 Uiso 1 1 calc R . .
O1 O 0.136(2) 0.6001(14) 0.0293(9) 0.112(6) Uani 0.38 1 d P . .
O2 O 0.863(3) 0.6302(18) 0.0581(10) 0.159(9) Uani 0.38 1 d P . .
I3 I 0.035(9) 0.212(7) 0.038(4) 0.14(3) Uani 0.022(3) 1 d P . .
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 0 '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'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
Cl6 Bi2 Cl8 92.28(6) . . ?
Cl6 Bi2 Cl4 90.65(6) . . ?
Cl8 Bi2 Cl4 90.42(6) . . ?
Cl6 Bi2 Cl7 88.70(6) . . ?
Cl8 Bi2 Cl7 88.39(6) . . ?
Cl4 Bi2 Cl7 178.61(6) . . ?
Cl6 Bi2 Cl5 175.65(6) . 2_666 ?
Cl8 Bi2 Cl5 91.97(5) . 2_666 ?
Cl4 Bi2 Cl5 88.42(6) . 2_666 ?
Cl7 Bi2 Cl5 92.33(6) . 2_666 ?
Cl6 Bi2 Cl5 90.96(5) . . ?
Cl8 Bi2 Cl5 176.38(5) . . ?
Cl4 Bi2 Cl5 87.93(6) . . ?
Cl7 Bi2 Cl5 93.31(5) . . ?
Cl5 Bi2 Cl5 84.77(5) 2_666 . ?
Cl3 Bi1 Cl2 93.24(7) . . ?
Cl3 Bi1 Cl1 89.1(4) . . ?
Cl2 Bi1 Cl1 88.3(4) . . ?
Cl3 Bi1 I1 92.6(7) . . ?
Cl2 Bi1 I1 93.3(7) . . ?
Cl1 Bi1 I1 6.3(11) . . ?
Cl3 Bi1 Cl12 173.91(6) . . ?
Cl2 Bi1 Cl12 92.79(6) . . ?
Cl1 Bi1 Cl12 91.9(4) . . ?
I1 Bi1 Cl12 87.9(7) . . ?
Cl3 Bi1 Cl13 92.98(6) . . ?
Cl2 Bi1 Cl13 173.43(6) . . ?
Cl1 Bi1 Cl13 89.7(4) . . ?
I1 Bi1 Cl13 84.3(7) . . ?
Cl12 Bi1 Cl13 81.03(5) . . ?
Cl3 Bi1 Cl4 86.95(6) . . ?
Cl2 Bi1 Cl4 86.15(6) . . ?
Cl1 Bi1 Cl4 173.0(4) . . ?
I1 Bi1 Cl4 179.3(7) . . ?
Cl12 Bi1 Cl4 92.64(6) . . ?
Cl13 Bi1 Cl4 96.28(5) . . ?
Cl10 Bi3 Cl9 90.20(17) . . ?
Cl10 Bi3 Cl11 91.45(11) . . ?
Cl9 Bi3 Cl11 92.21(17) . . ?
Cl10 Bi3 I3 10.2(14) . . ?
Cl9 Bi3 I3 88.8(19) . . ?
Cl11 Bi3 I3 81.4(13) . . ?
Cl10 Bi3 Cl13 89.25(11) . 2_666 ?
Cl9 Bi3 Cl13 90.37(17) . 2_666 ?
Cl11 Bi3 Cl13 177.33(6) . 2_666 ?
I3 Bi3 Cl13 99.4(13) . 2_666 ?
Cl10 Bi3 Cl12 90.02(9) . 2_666 ?
Cl9 Bi3 Cl12 175.63(17) . 2_666 ?
Cl11 Bi3 Cl12 92.15(5) . 2_666 ?
I3 Bi3 Cl12 92.2(19) . 2_666 ?
Cl13 Bi3 Cl12 85.27(5) 2_666 2_666 ?
Cl10 Bi3 Cl7 176.97(10) . . ?
Cl9 Bi3 Cl7 91.97(15) . . ?
Cl11 Bi3 Cl7 90.59(6) . . ?
I3 Bi3 Cl7 172.0(13) . . ?
Cl13 Bi3 Cl7 88.62(6) 2_666 . ?
Cl12 Bi3 Cl7 87.66(5) 2_666 . ?
Cl10 Bi3 I2 85.0(8) . . ?
Cl9 Bi3 I2 6.7(11) . . ?
Cl11 Bi3 I2 88.1(10) . . ?
I3 Bi3 I2 83(2) . . ?
Cl13 Bi3 I2 94.5(10) 2_666 . ?
Cl12 Bi3 I2 175.0(8) 2_666 . ?
Cl7 Bi3 I2 97.3(8) . . ?
Bi2 Cl7 Bi3 178.02(8) . . ?
Bi2 Cl5 Bi2 95.23(5) 2_666 . ?
Bi2 Cl4 Bi1 178.28(8) . . ?
Bi3 Cl12 Bi1 96.64(5) 2_666 . ?
Bi3 Cl13 Bi1 96.95(5) 2_666 . ?
I2 Cl9 Bi3 139(6) . . ?
Cl9 I2 Bi3 35(5) . . ?
C2 N1 C6 117.1(8) . . ?
C2 N1 C1 120.9(8) . . ?
C6 N1 C1 122.0(7) . . ?
C9 N2 C11 119.2(7) . . ?
C9 N2 C10 122.9(7) . . ?
C11 N2 C10 118.0(7) . . ?
C18 N3 C14 117.8(8) . . ?
C18 N3 C13 122.2(8) . . ?
C14 N3 C13 119.9(8) . . ?
C21 N4 C23 119.8(9) . . ?
C21 N4 C22 121.1(10) . . ?
C23 N4 C22 119.1(10) . . ?
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 122.5(8) . . ?
N1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
N1 C6 C5 122.8(8) . . ?
N1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C2 C3 C4 121.0(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C4 C5 C6 121.0(8) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C4 C3 115.5(8) . . ?
C5 C4 C7 121.6(7) . . ?
C3 C4 C7 122.9(7) . . ?
C8 C7 C12 114.8(7) . . ?
C8 C7 C4 123.2(7) . . ?
C12 C7 C4 122.0(7) . . ?
C11 C12 C7 122.1(7) . . ?
C11 C12 H12 119 . . ?
C7 C12 H12 119 . . ?
C9 C8 C7 121.8(7) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
N2 C11 C12 120.4(7) . . ?
N2 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
N2 C9 C8 121.7(8) . . ?
N2 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
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 . . ?
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 121.0(8) . . ?
N3 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
N3 C18 C17 123.2(8) . . ?
N3 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C16 C15 C14 121.3(8) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C18 C17 C16 121.4(8) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C15 C16 C17 115.2(8) . . ?
C15 C16 C19 122.4(7) . . ?
C17 C16 C19 122.3(8) . . ?
C24 C19 C20 117.8(9) . . ?
C24 C19 C16 120.8(8) . . ?
C20 C19 C16 121.4(8) . . ?
C19 C20 C21 120.0(9) . . ?
C19 C20 H20 120 . . ?
C21 C20 H20 120 . . ?
C23 C24 C19 120.5(9) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
N4 C21 C20 121.3(9) . . ?
N4 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C24 C23 N4 120.6(10) . . ?
C24 C23 H23 119.7 . . ?
N4 C23 H23 119.7 . . ?
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 . . ?
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
Bi2 Cl6 2.5607(17) . ?
Bi2 Cl8 2.5613(17) . ?
Bi2 Cl4 2.666(2) . ?
Bi2 Cl7 2.775(2) . ?
Bi2 Cl5 2.8370(16) 2_666 ?
Bi2 Cl5 2.8654(16) . ?
Bi1 Cl3 2.5299(18) . ?
Bi1 Cl2 2.5374(17) . ?
Bi1 Cl1 2.641(17) . ?
Bi1 I1 2.77(3) . ?
Bi1 Cl12 2.9163(17) . ?
Bi1 Cl13 2.9199(18) . ?
Bi1 Cl4 2.948(2) . ?
Bi3 Cl10 2.579(4) . ?
Bi3 Cl9 2.616(5) . ?
Bi3 Cl11 2.6596(18) . ?
Bi3 I3 2.70(8) . ?
Bi3 Cl13 2.7900(18) 2_666 ?
Bi3 Cl12 2.8077(17) 2_666 ?
Bi3 Cl7 2.8529(19) . ?
Bi3 I2 3.04(3) . ?
Cl5 Bi2 2.8370(16) 2_666 ?
Cl12 Bi3 2.8077(17) 2_666 ?
Cl13 Bi3 2.7900(18) 2_666 ?
Cl9 I2 0.54(4) . ?
N1 C2 1.308(9) . ?
N1 C6 1.318(9) . ?
N1 C1 1.499(8) . ?
N2 C9 1.322(9) . ?
N2 C11 1.324(9) . ?
N2 C10 1.490(8) . ?
N3 C18 1.304(9) . ?
N3 C14 1.318(9) . ?
N3 C13 1.482(9) . ?
N4 C21 1.304(10) . ?
N4 C23 1.354(11) . ?
N4 C22 1.493(10) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 C3 1.363(10) . ?
C2 H2 0.93 . ?
C6 C5 1.363(10) . ?
C6 H6 0.93 . ?
C3 C4 1.370(9) . ?
C3 H3 0.93 . ?
C5 C4 1.349(9) . ?
C5 H5 0.93 . ?
C4 C7 1.462(9) . ?
C7 C8 1.361(9) . ?
C7 C12 1.385(9) . ?
C12 C11 1.341(10) . ?
C12 H12 0.93 . ?
C8 C9 1.334(9) . ?
C8 H8 0.93 . ?
C11 H11 0.93 . ?
C9 H9 0.93 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 C15 1.373(10) . ?
C14 H14 0.93 . ?
C18 C17 1.327(10) . ?
C18 H18 0.93 . ?
C15 C16 1.354(9) . ?
C15 H15 0.93 . ?
C17 C16 1.363(10) . ?
C17 H17 0.93 . ?
C16 C19 1.473(10) . ?
C19 C24 1.363(10) . ?
C19 C20 1.371(10) . ?
C20 C21 1.375(10) . ?
C20 H20 0.93 . ?
C24 C23 1.359(11) . ?
C24 H24 0.93 . ?
C21 H21 0.93 . ?
C23 H23 0.93 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
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
Cl6 Bi2 Cl7 Bi3 34(2) . . . . ?
Cl8 Bi2 Cl7 Bi3 126(2) . . . . ?
Cl4 Bi2 Cl7 Bi3 96(3) . . . . ?
Cl5 Bi2 Cl7 Bi3 -142(2) 2_666 . . . ?
Cl5 Bi2 Cl7 Bi3 -57(2) . . . . ?
Cl10 Bi3 Cl7 Bi2 98(3) . . . . ?
Cl9 Bi3 Cl7 Bi2 -127(2) . . . . ?
Cl11 Bi3 Cl7 Bi2 -35(2) . . . . ?
I3 Bi3 Cl7 Bi2 -32(14) . . . . ?
Cl13 Bi3 Cl7 Bi2 143(2) 2_666 . . . ?
Cl12 Bi3 Cl7 Bi2 57(2) 2_666 . . . ?
I2 Bi3 Cl7 Bi2 -123(3) . . . . ?
Cl6 Bi2 Cl5 Bi2 179.21(6) . . . 2_666 ?
Cl8 Bi2 Cl5 Bi2 25.8(9) . . . 2_666 ?
Cl4 Bi2 Cl5 Bi2 88.60(6) . . . 2_666 ?
Cl7 Bi2 Cl5 Bi2 -92.04(6) . . . 2_666 ?
Cl5 Bi2 Cl5 Bi2 0 2_666 . . 2_666 ?
Cl6 Bi2 Cl4 Bi1 -117(3) . . . . ?
Cl8 Bi2 Cl4 Bi1 151(3) . . . . ?
Cl7 Bi2 Cl4 Bi1 -18E1(10) . . . . ?
Cl5 Bi2 Cl4 Bi1 59(3) 2_666 . . . ?
Cl5 Bi2 Cl4 Bi1 -26(3) . . . . ?
Cl3 Bi1 Cl4 Bi2 115(3) . . . . ?
Cl2 Bi1 Cl4 Bi2 -151(3) . . . . ?
Cl1 Bi1 Cl4 Bi2 171(4) . . . . ?
I1 Bi1 Cl4 Bi2 16E1(5) . . . . ?
Cl12 Bi1 Cl4 Bi2 -58(3) . . . . ?
Cl13 Bi1 Cl4 Bi2 23(3) . . . . ?
Cl3 Bi1 Cl12 Bi3 7.4(6) . . . 2_666 ?
Cl2 Bi1 Cl12 Bi3 179.71(6) . . . 2_666 ?
Cl1 Bi1 Cl12 Bi3 -92.0(4) . . . 2_666 ?
I1 Bi1 Cl12 Bi3 -87.1(7) . . . 2_666 ?
Cl13 Bi1 Cl12 Bi3 -2.51(5) . . . 2_666 ?
Cl4 Bi1 Cl12 Bi3 93.44(6) . . . 2_666 ?
Cl3 Bi1 Cl13 Bi3 -176.43(7) . . . 2_666 ?
Cl2 Bi1 Cl13 Bi3 22.3(5) . . . 2_666 ?
Cl1 Bi1 Cl13 Bi3 94.5(4) . . . 2_666 ?
I1 Bi1 Cl13 Bi3 91.3(7) . . . 2_666 ?
Cl12 Bi1 Cl13 Bi3 2.52(5) . . . 2_666 ?
Cl4 Bi1 Cl13 Bi3 -89.17(6) . . . 2_666 ?
Cl10 Bi3 Cl9 I2 -39(9) . . . . ?
Cl11 Bi3 Cl9 I2 52(9) . . . . ?
I3 Bi3 Cl9 I2 -29(9) . . . . ?
Cl13 Bi3 Cl9 I2 -128(9) 2_666 . . . ?
Cl12 Bi3 Cl9 I2 -132(8) 2_666 . . . ?
Cl7 Bi3 Cl9 I2 143(9) . . . . ?
Cl10 Bi3 I2 Cl9 141(9) . . . . ?
Cl11 Bi3 I2 Cl9 -128(9) . . . . ?
I3 Bi3 I2 Cl9 151(9) . . . . ?
Cl13 Bi3 I2 Cl9 52(9) 2_666 . . . ?
Cl12 Bi3 I2 Cl9 139(7) 2_666 . . . ?
Cl7 Bi3 I2 Cl9 -37(9) . . . . ?
C6 N1 C2 C3 -0.1(14) . . . . ?
C1 N1 C2 C3 -179.7(8) . . . . ?
C2 N1 C6 C5 -0.1(13) . . . . ?
C1 N1 C6 C5 179.5(8) . . . . ?
N1 C2 C3 C4 -0.7(15) . . . . ?
N1 C6 C5 C4 1.1(14) . . . . ?
C6 C5 C4 C3 -1.9(12) . . . . ?
C6 C5 C4 C7 178.7(7) . . . . ?
C2 C3 C4 C5 1.7(13) . . . . ?
C2 C3 C4 C7 -178.9(8) . . . . ?
C5 C4 C7 C8 2.6(11) . . . . ?
C3 C4 C7 C8 -176.7(8) . . . . ?
C5 C4 C7 C12 -177.4(8) . . . . ?
C3 C4 C7 C12 3.2(11) . . . . ?
C8 C7 C12 C11 -1.4(12) . . . . ?
C4 C7 C12 C11 178.6(8) . . . . ?
C12 C7 C8 C9 1.2(12) . . . . ?
C4 C7 C8 C9 -178.9(7) . . . . ?
C9 N2 C11 C12 -1.5(13) . . . . ?
C10 N2 C11 C12 -179.7(8) . . . . ?
C7 C12 C11 N2 1.6(14) . . . . ?
C11 N2 C9 C8 1.3(13) . . . . ?
C10 N2 C9 C8 179.4(7) . . . . ?
C7 C8 C9 N2 -1.2(13) . . . . ?
C18 N3 C14 C15 2.0(13) . . . . ?
C13 N3 C14 C15 178.4(8) . . . . ?
C14 N3 C18 C17 -0.7(15) . . . . ?
C13 N3 C18 C17 -177.0(9) . . . . ?
N3 C14 C15 C16 -0.3(14) . . . . ?
N3 C18 C17 C16 -2.5(17) . . . . ?
C14 C15 C16 C17 -2.7(13) . . . . ?
C14 C15 C16 C19 -179.5(8) . . . . ?
C18 C17 C16 C15 4.1(14) . . . . ?
C18 C17 C16 C19 -179.2(9) . . . . ?
C15 C16 C19 C24 -173.5(8) . . . . ?
C17 C16 C19 C24 10.0(12) . . . . ?
C15 C16 C19 C20 8.3(12) . . . . ?
C17 C16 C19 C20 -168.2(8) . . . . ?
C24 C19 C20 C21 1.7(12) . . . . ?
C16 C19 C20 C21 179.9(7) . . . . ?
C20 C19 C24 C23 -1.2(14) . . . . ?
C16 C19 C24 C23 -179.4(8) . . . . ?
C23 N4 C21 C20 1.4(14) . . . . ?
C22 N4 C21 C20 -178.5(8) . . . . ?
C19 C20 C21 N4 -1.9(14) . . . . ?
C19 C24 C23 N4 0.8(16) . . . . ?
C21 N4 C23 C24 -0.9(15) . . . . ?
C22 N4 C23 C24 179.0(9) . . . . ?
