#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:28:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179503 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340006.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_4340006
loop_
_publ_author_name
'Adonin, Sergey A.'
'Peresypkina, Eugenia V.'
'Sokolov, Maxim N.'
'Korolkov, Ilya V.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Polyoxomolybdate-Supported Bismuth Trihalides [Mo8O26(BiX3)2](4-) (X =
 Cl, Br, I): Syntheses and Study of Polymorphism.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6886
_journal_page_last               6892
_journal_paper_doi               10.1021/ic500710t
_journal_volume                  53
_journal_year                    2014
_chemical_formula_structural     '(TBA)4 [Mo8 O26 (Bi I3)2]'
_chemical_formula_sum            'C64 H144 Bi2 I6 Mo8 N4 O26'
_chemical_formula_weight         3332.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.3860(3)
_cell_length_b                   17.3957(2)
_cell_length_c                   17.0461(2)
_cell_measurement_reflns_used    12507
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      34.4764
_cell_measurement_theta_min      3.3398
_cell_volume                     5155.43(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 15.9702
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33989
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.56
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    6.197
_exptl_absorpt_correction_T_max  .762
_exptl_absorpt_correction_T_min  .399
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.2253
_exptl_crystal_size_mid          0.0964
_exptl_crystal_size_min          0.0461
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         20251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.778
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0283
_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)+(0.0165P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                11975
_reflns_number_total             20251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500710t_si_001.cif
_cod_data_source_block           compound_3b
_cod_depositor_comments
'Adding full bibliography for 4340001--4340007.cif.'
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               4340006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.273286(7) 0.492568(6) 0.407997(6) 0.02024(3) Uani 1 1 d . . .
I1 I 0.383899(14) 0.609488(13) 0.444945(14) 0.03792(6) Uani 1 1 d . . .
I2 I 0.389616(13) 0.372107(12) 0.406126(13) 0.03278(5) Uani 1 1 d . . .
I3 I 0.288781(13) 0.512849(11) 0.238491(11) 0.02954(5) Uani 1 1 d . . .
Mo1 Mo 0.102828(15) 0.625930(13) 0.505911(13) 0.01537(5) Uani 1 1 d . . .
Mo2 Mo 0.171618(15) 0.493829(13) 0.623081(13) 0.01719(5) Uani 1 1 d . . .
Mo3 Mo 0.091321(15) 0.364041(13) 0.512248(14) 0.01626(5) Uani 1 1 d . . .
Mo4 Mo 0.024568(14) 0.496432(13) 0.398738(12) 0.01395(5) Uani 1 1 d . . .
O1 O 0.17936(12) 0.61081(10) 0.44369(10) 0.0189(4) Uani 1 1 d . . .
O2 O 0.24847(12) 0.48770(10) 0.55924(11) 0.0229(5) Uani 1 1 d . . .
O3 O 0.17094(12) 0.36978(10) 0.45361(11) 0.0219(5) Uani 1 1 d . . .
O4 O 0.10617(12) 0.49024(10) 0.34522(10) 0.0210(4) Uani 1 1 d . . .
O5 O 0.09434(12) 0.72272(10) 0.51310(11) 0.0214(5) Uani 1 1 d . . .
O6 O 0.21143(12) 0.49454(11) 0.71406(11) 0.0252(5) Uani 1 1 d . . .
O8 O 0.07522(12) 0.26880(10) 0.52476(11) 0.0237(5) Uani 1 1 d . . .
O1C O 0.07793(11) 0.49675(9) 0.51240(9) 0.0150(4) Uani 1 1 d . . .
O11 O 0.14691(11) 0.60013(10) 0.60405(10) 0.0182(4) Uani 1 1 d . . .
O12 O 0.13621(11) 0.39067(10) 0.61073(10) 0.0192(4) Uani 1 1 d . . .
O13 O 0.02170(11) 0.60554(9) 0.42432(10) 0.0158(4) Uani 1 1 d . . .
O14 O 0.01223(11) 0.38910(9) 0.43048(10) 0.0156(4) Uani 1 1 d . . .
O15 O -0.05157(11) 0.49782(9) 0.33104(10) 0.0171(4) Uani 1 1 d . . .
N1 N 0.17734(14) 0.78136(13) 0.28935(13) 0.0192(5) Uani 1 1 d . . .
N2 N 0.32921(16) 0.24480(15) 0.63817(17) 0.0346(7) Uani 1 1 d . F .
C111 C 0.14499(18) 0.70203(15) 0.26942(16) 0.0197(6) Uani 1 1 d . . .
H11A H 0.1845 0.6630 0.2824 0.024 Uiso 1 1 calc R . .
H11B H 0.1000 0.6923 0.3035 0.024 Uiso 1 1 calc R . .
C112 C 0.12061(19) 0.69054(16) 0.18561(16) 0.0247(7) Uani 1 1 d . . .
H11C H 0.1666 0.6902 0.1516 0.030 Uiso 1 1 calc R . .
H11D H 0.0874 0.7339 0.1691 0.030 Uiso 1 1 calc R . .
C113 C 0.07670(19) 0.61502(16) 0.17535(17) 0.0277(7) Uani 1 1 d . . .
H11E H 0.1103 0.5717 0.1910 0.033 Uiso 1 1 calc R . .
H11F H 0.0314 0.6150 0.2104 0.033 Uiso 1 1 calc R . .
C114 C 0.0501(2) 0.60319(18) 0.09100(17) 0.0332(8) Uani 1 1 d . . .
H11G H 0.0180 0.5570 0.0879 0.050 Uiso 1 1 calc R . .
H11H H 0.0950 0.5971 0.0569 0.050 Uiso 1 1 calc R . .
H11I H 0.0201 0.6479 0.0739 0.050 Uiso 1 1 calc R . .
C121 C 0.11428(18) 0.84258(16) 0.28352(16) 0.0215(7) Uani 1 1 d . . .
H12A H 0.1388 0.8937 0.2883 0.026 Uiso 1 1 calc R . .
H12B H 0.0910 0.8395 0.2305 0.026 Uiso 1 1 calc R . .
C122 C 0.05010(18) 0.83771(16) 0.34340(17) 0.0246(7) Uani 1 1 d . . .
H12C H 0.0710 0.8463 0.3968 0.029 Uiso 1 1 calc R . .
H12D H 0.0263 0.7861 0.3418 0.029 Uiso 1 1 calc R . .
C123 C -0.01012(19) 0.89899(17) 0.32431(18) 0.0285(7) Uani 1 1 d . . .
H12E H 0.0147 0.9502 0.3247 0.034 Uiso 1 1 calc R . .
H12F H -0.0305 0.8898 0.2708 0.034 Uiso 1 1 calc R . .
C124 C -0.0766(2) 0.89907(18) 0.38221(19) 0.0357(9) Uani 1 1 d . . .
H12G H -0.1155 0.9363 0.3652 0.054 Uiso 1 1 calc R . .
H12H H -0.0575 0.9133 0.4344 0.054 Uiso 1 1 calc R . .
H12I H -0.0995 0.8477 0.3844 0.054 Uiso 1 1 calc R . .
C131 C 0.23987(17) 0.80463(15) 0.23228(16) 0.0207(7) Uani 1 1 d . . .
H13A H 0.2170 0.8073 0.1791 0.025 Uiso 1 1 calc R . .
H13B H 0.2574 0.8571 0.2462 0.025 Uiso 1 1 calc R . .
C132 C 0.30960(18) 0.75267(16) 0.22896(17) 0.0247(7) Uani 1 1 d . . .
H13C H 0.2932 0.6994 0.2171 0.030 Uiso 1 1 calc R . .
H13D H 0.3359 0.7525 0.2806 0.030 Uiso 1 1 calc R . .
C133 C 0.3650(2) 0.78034(18) 0.16612(19) 0.0315(8) Uani 1 1 d . . .
H13E H 0.3378 0.7813 0.1150 0.038 Uiso 1 1 calc R . .
H13F H 0.3810 0.8336 0.1785 0.038 Uiso 1 1 calc R . .
C134 C 0.4353(2) 0.7308(2) 0.1590(2) 0.0496(10) Uiso 1 1 d . . .
H13G H 0.4660 0.7481 0.1142 0.074 Uiso 1 1 calc R . .
H13H H 0.4197 0.6772 0.1510 0.074 Uiso 1 1 calc R . .
H13I H 0.4660 0.7349 0.2071 0.074 Uiso 1 1 calc R . .
C141 C 0.20828(18) 0.77703(16) 0.37196(15) 0.0214(7) Uani 1 1 d . . .
H14A H 0.2496 0.7378 0.3732 0.026 Uiso 1 1 calc R . .
H14B H 0.1665 0.7586 0.4065 0.026 Uiso 1 1 calc R . .
C142 C 0.2401(2) 0.85071(17) 0.40656(17) 0.0277(7) Uani 1 1 d . . .
H14C H 0.2842 0.8688 0.3750 0.033 Uiso 1 1 calc R . .
H14D H 0.2000 0.8911 0.4059 0.033 Uiso 1 1 calc R . .
C143 C 0.2657(2) 0.83567(18) 0.49005(17) 0.0312(8) Uani 1 1 d . . .
H14E H 0.3083 0.7978 0.4895 0.037 Uiso 1 1 calc R . .
H14F H 0.2225 0.8127 0.5195 0.037 Uiso 1 1 calc R . .
C144 C 0.2928(2) 0.9082(2) 0.53276(19) 0.0472(10) Uani 1 1 d . . .
H14G H 0.3130 0.8942 0.5846 0.071 Uiso 1 1 calc R . .
H14H H 0.2494 0.9436 0.5389 0.071 Uiso 1 1 calc R . .
H14I H 0.3334 0.9332 0.5021 0.071 Uiso 1 1 calc R . .
C211 C 0.3448(2) 0.33021(18) 0.6382(2) 0.0416(10) Uani 1 1 d . . .
H21A H 0.2948 0.3573 0.6349 0.050 Uiso 1 1 calc R . .
H21B H 0.3738 0.3429 0.5900 0.050 Uiso 1 1 calc R . .
C212 C 0.3886(3) 0.3620(2) 0.7077(3) 0.0677(13) Uani 1 1 d . . .
H21C H 0.4365 0.3322 0.7159 0.081 Uiso 1 1 calc R . .
H21D H 0.3570 0.3581 0.7557 0.081 Uiso 1 1 calc R . .
C213 C 0.4085(3) 0.4484(3) 0.6905(3) 0.0707(14) Uani 1 1 d . . .
H21E H 0.4399 0.4515 0.6422 0.085 Uiso 1 1 calc R . .
H21F H 0.3603 0.4772 0.6811 0.085 Uiso 1 1 calc R . .
C214 C 0.4506(4) 0.4844(3) 0.7549(4) 0.117(2) Uani 1 1 d . . .
H21G H 0.4202 0.4806 0.8032 0.175 Uiso 1 1 calc R . .
H21H H 0.4598 0.5387 0.7426 0.175 Uiso 1 1 calc R . .
H21I H 0.4999 0.4582 0.7623 0.175 Uiso 1 1 calc R . .
C221 C 0.2856(2) 0.22879(18) 0.56289(19) 0.0347(8) Uani 1 1 d . . .
H22A H 0.2359 0.2564 0.5656 0.042 Uiso 1 1 calc R . .
H22B H 0.3152 0.2516 0.5191 0.042 Uiso 1 1 calc R . .
C222 C 0.2691(2) 0.1464(2) 0.5424(3) 0.0522(11) Uani 1 1 d . C .
H22C H 0.2375 0.1229 0.5843 0.063 Uiso 1 1 calc R . .
H22D H 0.3180 0.1175 0.5391 0.063 Uiso 1 1 calc R . .
C223 C 0.2263(3) 0.1408(3) 0.4641(3) 0.0718(15) Uani 1 1 d . . .
H22E H 0.2532 0.1742 0.4267 0.086 Uiso 0.60 1 d P A 1
H22L H 0.1766 0.1682 0.4714 0.086 Uiso 0.60 1 d P B 1
C224 C 0.2096(5) 0.0712(4) 0.4232(4) 0.069(2) Uani 0.60 1 d P C 1
H22F H 0.1796 0.0828 0.3759 0.103 Uiso 0.60 1 calc PR C 1
H22G H 0.1799 0.0369 0.4573 0.103 Uiso 0.60 1 calc PR C 1
H22H H 0.2578 0.0460 0.4084 0.103 Uiso 0.60 1 calc PR C 1
H22M H 0.1999 0.1910 0.4521 0.082 Uiso 0.40 1 d P D 2
H22N H 0.1875 0.1026 0.4631 0.082 Uiso 0.40 1 d P E 2
C225 C 0.2856(6) 0.1265(5) 0.4070(5) 0.045(3) Uani 0.40 1 d P C 2
H22I H 0.2626 0.1037 0.3598 0.068 Uiso 0.40 1 calc PR C 2
H22J H 0.3236 0.0910 0.4291 0.068 Uiso 0.40 1 calc PR C 2
H22K H 0.3107 0.1750 0.3932 0.068 Uiso 0.40 1 calc PR C 2
C231 C 0.4035(2) 0.1979(2) 0.6447(2) 0.0453(10) Uani 1 1 d . . .
C232 C 0.4625(7) 0.2203(6) 0.5928(6) 0.049(3) Uani 0.50 1 d P F 1
H23B H 0.4784 0.2737 0.6045 0.058 Uiso 0.50 1 calc PR F 1
H23C H 0.4431 0.2186 0.5382 0.058 Uiso 0.50 1 calc PR F 1
C233 C 0.5354(8) 0.1636(8) 0.6017(8) 0.070(5) Uiso 0.50 1 d P F 1
H23D H 0.5792 0.1837 0.5707 0.084 Uiso 0.50 1 calc PR F 1
H23E H 0.5515 0.1608 0.6573 0.084 Uiso 0.50 1 calc PR F 1
C234 C 0.5142(8) 0.0873(8) 0.5736(7) 0.088(4) Uiso 0.50 1 d P F 1
H23F H 0.5545 0.0505 0.5879 0.132 Uiso 0.50 1 calc PR F 1
H23G H 0.5083 0.0885 0.5164 0.132 Uiso 0.50 1 calc PR F 1
H23H H 0.4655 0.0717 0.5976 0.132 Uiso 0.50 1 calc PR F 1
C235 C 0.4580(7) 0.2087(6) 0.5665(5) 0.029(2) Uiso 0.50 1 d P F 2
H23I H 0.4271 0.1995 0.5185 0.035 Uiso 0.50 1 calc PR F 2
H23J H 0.4781 0.2620 0.5645 0.035 Uiso 0.50 1 calc PR F 2
C236 C 0.5232(5) 0.1532(6) 0.5700(7) 0.043(3) Uani 0.50 1 d P F 2
H23K H 0.5431 0.1504 0.6244 0.052 Uiso 0.50 1 calc PR F 2
H23L H 0.5653 0.1714 0.5358 0.052 Uiso 0.50 1 calc PR F 2
C237 C 0.4974(7) 0.0744(6) 0.5438(7) 0.073(3) Uiso 0.50 1 d P F 2
H23M H 0.5418 0.0396 0.5427 0.110 Uiso 0.50 1 calc PR F 2
H23N H 0.4749 0.0778 0.4912 0.110 Uiso 0.50 1 calc PR F 2
H23O H 0.4589 0.0545 0.5805 0.110 Uiso 0.50 1 calc PR F 2
C241 C 0.2821(2) 0.22072(19) 0.70937(19) 0.0352(8) Uani 1 1 d . . .
H24A H 0.2713 0.1650 0.7049 0.042 Uiso 1 1 calc R F .
H24B H 0.3143 0.2282 0.7568 0.042 Uiso 1 1 calc R . .
C242 C 0.2066(2) 0.26196(17) 0.72201(18) 0.0302(8) Uani 1 1 d . F .
H24C H 0.1751 0.2597 0.6736 0.036 Uiso 1 1 calc R . .
H24D H 0.2162 0.3167 0.7347 0.036 Uiso 1 1 calc R . .
C243 C 0.1639(2) 0.2236(2) 0.78913(19) 0.0378(9) Uani 1 1 d . . .
H24E H 0.1970 0.2232 0.8365 0.045 Uiso 1 1 calc R F .
H24F H 0.1523 0.1696 0.7750 0.045 Uiso 1 1 calc R . .
C244 C 0.0888(2) 0.2658(2) 0.8074(2) 0.0477(10) Uani 1 1 d . F .
H24G H 0.0607 0.2378 0.8481 0.072 Uiso 1 1 calc R . .
H24H H 0.0572 0.2688 0.7598 0.072 Uiso 1 1 calc R . .
H24I H 0.1005 0.3179 0.8259 0.072 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -1 0.0295 -0.0009 0.0017 -1.0014 0.0352 -0.0062 -0.0198
-2 0 -1 0.0736 -2.0040 -0.0010 -0.9994 0.0027 0.0273 -0.0888
-1 -1 -1 0.0786 -1.0011 -1.0011 -1.0017 0.0058 -0.0263 -0.0660
1 1 1 0.0786 1.0011 1.0011 1.0017 -0.0058 0.0263 0.0660
0 1 0 0.0482 -0.0013 1.0015 0.0013 0.0131 0.0368 0.0118
0 -1 0 0.0482 0.0013 -1.0015 -0.0013 -0.0131 -0.0368 -0.0118
0 0 1 0.0165 0.0009 -0.0017 1.0014 -0.0352 0.0062 0.0198
2 -1 1 0.0871 2.0052 -1.0005 0.9981 -0.0158 -0.0642 0.0770
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
O2 Bi1 O1 72.58(6) . .
O2 Bi1 I1 85.35(4) . .
O1 Bi1 I1 79.38(4) . .
O2 Bi1 I2 95.97(4) . .
O1 Bi1 I2 166.44(4) . .
I1 Bi1 I2 92.719(8) . .
O2 Bi1 I3 173.44(4) . .
O1 Bi1 I3 100.87(4) . .
I1 Bi1 I3 93.884(7) . .
I2 Bi1 I3 90.570(7) . .
O5 Mo1 O1 105.28(9) . .
O5 Mo1 O11 101.94(8) . .
O1 Mo1 O11 101.33(9) . .
O5 Mo1 O13 99.46(8) . .
O1 Mo1 O13 95.09(8) . .
O11 Mo1 O13 148.40(7) . .
O5 Mo1 O1C 162.64(8) . .
O1 Mo1 O1C 91.51(7) . .
O11 Mo1 O1C 78.51(7) . .
O13 Mo1 O1C 74.21(7) . .
O5 Mo1 O14 90.16(8) . 3_566
O1 Mo1 O14 161.68(7) . 3_566
O11 Mo1 O14 84.64(7) . 3_566
O13 Mo1 O14 72.28(7) . 3_566
O1C Mo1 O14 72.55(6) . 3_566
O5 Mo1 Mo4 134.71(7) . .
O1 Mo1 Mo4 82.48(6) . .
O11 Mo1 Mo4 120.53(5) . .
O13 Mo1 Mo4 35.37(5) . .
O1C Mo1 Mo4 42.04(4) . .
O14 Mo1 Mo4 79.61(4) 3_566 .
O6 Mo2 O2 105.18(10) . .
O6 Mo2 O12 103.78(8) . .
O2 Mo2 O12 97.02(8) . .
O6 Mo2 O11 103.72(8) . .
O2 Mo2 O11 97.21(8) . .
O12 Mo2 O11 144.35(8) . .
O6 Mo2 O15 93.35(8) . 3_566
O2 Mo2 O15 161.47(8) . 3_566
O12 Mo2 O15 78.38(7) . 3_566
O11 Mo2 O15 77.79(7) . 3_566
O6 Mo2 O1C 163.13(8) . .
O2 Mo2 O1C 91.68(8) . .
O12 Mo2 O1C 74.07(7) . .
O11 Mo2 O1C 73.00(7) . .
O15 Mo2 O1C 69.78(6) 3_566 .
O8 Mo3 O3 105.35(9) . .
O8 Mo3 O12 101.19(9) . .
O3 Mo3 O12 99.81(9) . .
O8 Mo3 O14 100.79(9) . .
O3 Mo3 O14 97.79(8) . .
O12 Mo3 O14 146.96(7) . .
O8 Mo3 O13 91.38(8) . 3_566
O3 Mo3 O13 162.01(7) . 3_566
O12 Mo3 O13 83.03(7) . 3_566
O14 Mo3 O13 72.08(7) . 3_566
O8 Mo3 O1C 163.02(8) . .
O3 Mo3 O1C 91.37(7) . .
O12 Mo3 O1C 78.35(7) . .
O14 Mo3 O1C 73.48(7) . .
O13 Mo3 O1C 71.68(6) 3_566 .
O4 Mo4 O15 106.17(9) . .
O4 Mo4 O13 101.81(8) . .
O15 Mo4 O13 96.55(8) . .
O4 Mo4 O14 100.43(8) . .
O15 Mo4 O14 96.43(8) . .
O13 Mo4 O14 149.91(7) . .
O4 Mo4 O1C 97.24(8) . .
O15 Mo4 O1C 156.59(8) . .
O13 Mo4 O1C 78.85(7) . .
O14 Mo4 O1C 78.47(7) . .
O4 Mo4 O1C 172.37(8) . 3_566
O15 Mo4 O1C 81.42(7) . 3_566
O13 Mo4 O1C 77.65(7) . 3_566
O14 Mo4 O1C 77.61(6) . 3_566
O1C Mo4 O1C 75.17(8) . 3_566
O4 Mo4 Mo1 89.82(6) . .
O15 Mo4 Mo1 133.20(6) . .
O13 Mo4 Mo1 36.66(6) . .
O14 Mo4 Mo1 124.10(5) . .
O1C Mo4 Mo1 45.65(4) . .
O1C Mo4 Mo1 85.32(4) 3_566 .
Mo1 O1 Bi1 136.38(9) . .
Mo2 O2 Bi1 138.43(11) . .
Mo4 O1C Mo1 92.30(6) . .
Mo4 O1C Mo3 92.27(6) . .
Mo1 O1C Mo3 163.10(9) . .
Mo4 O1C Mo4 104.83(8) . 3_566
Mo1 O1C Mo4 97.21(6) . 3_566
Mo3 O1C Mo4 97.32(6) . 3_566
Mo4 O1C Mo2 164.69(9) . .
Mo1 O1C Mo2 86.18(6) . .
Mo3 O1C Mo2 85.13(6) . .
Mo4 O1C Mo2 90.47(5) 3_566 .
Mo1 O11 Mo2 117.79(9) . .
Mo3 O12 Mo2 117.17(9) . .
Mo4 O13 Mo1 107.97(8) . .
Mo4 O13 Mo3 110.53(8) . 3_566
Mo1 O13 Mo3 103.43(7) . 3_566
Mo4 O14 Mo3 108.94(9) . .
Mo4 O14 Mo1 109.64(8) . 3_566
Mo3 O14 Mo1 104.13(7) . 3_566
Mo4 O15 Mo2 118.31(8) . 3_566
C141 N1 C131 111.0(2) . .
C141 N1 C111 107.0(2) . .
C131 N1 C111 111.3(2) . .
C141 N1 C121 110.4(2) . .
C131 N1 C121 106.7(2) . .
C111 N1 C121 110.5(2) . .
C211 N2 C221 105.7(2) . .
C211 N2 C241 111.5(3) . .
C221 N2 C241 110.8(3) . .
C211 N2 C231 111.9(3) . .
C221 N2 C231 112.5(3) . .
C241 N2 C231 104.5(2) . .
C112 C111 N1 115.7(2) . .
C112 C111 H11A 108.3 . .
N1 C111 H11A 108.3 . .
C112 C111 H11B 108.3 . .
N1 C111 H11B 108.3 . .
H11A C111 H11B 107.4 . .
C111 C112 C113 111.3(2) . .
C111 C112 H11C 109.4 . .
C113 C112 H11C 109.4 . .
C111 C112 H11D 109.4 . .
C113 C112 H11D 109.4 . .
H11C C112 H11D 108.0 . .
C114 C113 C112 112.0(2) . .
C114 C113 H11E 109.2 . .
C112 C113 H11E 109.2 . .
C114 C113 H11F 109.2 . .
C112 C113 H11F 109.2 . .
H11E C113 H11F 107.9 . .
C113 C114 H11G 109.5 . .
C113 C114 H11H 109.5 . .
H11G C114 H11H 109.5 . .
C113 C114 H11I 109.5 . .
H11G C114 H11I 109.5 . .
H11H C114 H11I 109.5 . .
C122 C121 N1 116.5(2) . .
C122 C121 H12A 108.2 . .
N1 C121 H12A 108.2 . .
C122 C121 H12B 108.2 . .
N1 C121 H12B 108.2 . .
H12A C121 H12B 107.3 . .
C121 C122 C123 108.8(2) . .
C121 C122 H12C 109.9 . .
C123 C122 H12C 109.9 . .
C121 C122 H12D 109.9 . .
C123 C122 H12D 109.9 . .
H12C C122 H12D 108.3 . .
C124 C123 C122 112.6(2) . .
C124 C123 H12E 109.1 . .
C122 C123 H12E 109.1 . .
C124 C123 H12F 109.1 . .
C122 C123 H12F 109.1 . .
H12E C123 H12F 107.8 . .
C123 C124 H12G 109.5 . .
C123 C124 H12H 109.5 . .
H12G C124 H12H 109.5 . .
C123 C124 H12I 109.5 . .
H12G C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
C132 C131 N1 116.1(2) . .
C132 C131 H13A 108.3 . .
N1 C131 H13A 108.3 . .
C132 C131 H13B 108.3 . .
N1 C131 H13B 108.3 . .
H13A C131 H13B 107.4 . .
C131 C132 C133 110.3(2) . .
C131 C132 H13C 109.6 . .
C133 C132 H13C 109.6 . .
C131 C132 H13D 109.6 . .
C133 C132 H13D 109.6 . .
H13C C132 H13D 108.1 . .
C134 C133 C132 113.1(3) . .
C134 C133 H13E 109.0 . .
C132 C133 H13E 109.0 . .
C134 C133 H13F 109.0 . .
C132 C133 H13F 109.0 . .
H13E C133 H13F 107.8 . .
C133 C134 H13G 109.5 . .
C133 C134 H13H 109.5 . .
H13G C134 H13H 109.5 . .
C133 C134 H13I 109.5 . .
H13G C134 H13I 109.5 . .
H13H C134 H13I 109.5 . .
N1 C141 C142 116.8(2) . .
N1 C141 H14A 108.1 . .
C142 C141 H14A 108.1 . .
N1 C141 H14B 108.1 . .
C142 C141 H14B 108.1 . .
H14A C141 H14B 107.3 . .
C143 C142 C141 109.0(2) . .
C143 C142 H14C 109.9 . .
C141 C142 H14C 109.9 . .
C143 C142 H14D 109.9 . .
C141 C142 H14D 109.9 . .
H14C C142 H14D 108.3 . .
C142 C143 C144 113.2(3) . .
C142 C143 H14E 108.9 . .
C144 C143 H14E 108.9 . .
C142 C143 H14F 108.9 . .
C144 C143 H14F 108.9 . .
H14E C143 H14F 107.7 . .
C143 C144 H14G 109.5 . .
C143 C144 H14H 109.5 . .
H14G C144 H14H 109.5 . .
C143 C144 H14I 109.5 . .
H14G C144 H14I 109.5 . .
H14H C144 H14I 109.5 . .
N2 C211 C212 116.7(3) . .
N2 C211 H21A 108.1 . .
C212 C211 H21A 108.1 . .
N2 C211 H21B 108.1 . .
C212 C211 H21B 108.1 . .
H21A C211 H21B 107.3 . .
C211 C212 C213 108.4(3) . .
C211 C212 H21C 110.0 . .
C213 C212 H21C 110.0 . .
C211 C212 H21D 110.0 . .
C213 C212 H21D 110.0 . .
H21C C212 H21D 108.4 . .
C214 C213 C212 112.4(4) . .
C214 C213 H21E 109.1 . .
C212 C213 H21E 109.1 . .
C214 C213 H21F 109.1 . .
C212 C213 H21F 109.1 . .
H21E C213 H21F 107.9 . .
C213 C214 H21G 109.5 . .
C213 C214 H21H 109.5 . .
H21G C214 H21H 109.5 . .
C213 C214 H21I 109.5 . .
H21G C214 H21I 109.5 . .
H21H C214 H21I 109.5 . .
C222 C221 N2 117.9(3) . .
C222 C221 H22A 107.8 . .
N2 C221 H22A 107.8 . .
C222 C221 H22B 107.8 . .
N2 C221 H22B 107.8 . .
H22A C221 H22B 107.2 . .
C221 C222 C223 110.8(3) . .
C221 C222 H22C 109.5 . .
C223 C222 H22C 109.5 . .
C221 C222 H22D 109.5 . .
C223 C222 H22D 109.5 . .
H22C C222 H22D 108.1 . .
C224 C223 C225 70.6(5) . .
C224 C223 C222 125.3(5) . .
C225 C223 C222 104.7(5) . .
C224 C223 H22E 106.4 . .
C225 C223 H22E 47.2 . .
C222 C223 H22E 107.3 . .
C224 C223 H22L 107.0 . .
C225 C223 H22L 142.3 . .
C222 C223 H22L 106.3 . .
H22E C223 H22L 102.4 . .
C224 C223 H22M 123.1 . .
C225 C223 H22M 109.8 . .
C222 C223 H22M 109.9 . .
H22E C223 H22M 64.7 . .
H22L C223 H22M 38.3 . .
C224 C223 H22N 41.5 . .
C225 C223 H22N 112.1 . .
C222 C223 H22N 113.8 . .
H22E C223 H22N 138.2 . .
H22L C223 H22N 73.8 . .
H22M C223 H22N 106.5 . .
C223 C224 H22F 109.5 . .
C223 C224 H22G 109.5 . .
C223 C224 H22H 109.5 . .
C223 C224 H22N 41.2 . .
H22F C224 H22N 104.7 . .
H22G C224 H22N 73.2 . .
H22H C224 H22N 141.9 . .
C223 C225 H22E 43.0 . .
C223 C225 H22I 109.5 . .
C223 C225 H22J 109.5 . .
H22I C225 H22J 109.5 . .
C223 C225 H22K 109.5 . .
H22I C225 H22K 109.5 . .
H22J C225 H22K 109.5 . .
C232 C231 N2 115.0(5) . .
C232 C231 C235 16.5(6) . .
N2 C231 C235 111.5(5) . .
C231 C232 C233 110.2(9) . .
C231 C232 H23B 109.6 . .
C233 C232 H23B 109.6 . .
C231 C232 H23C 109.6 . .
C233 C232 H23C 109.6 . .
H23B C232 H23C 108.1 . .
C234 C233 C232 109.1(11) . .
C234 C233 H23D 109.9 . .
C232 C233 H23D 109.9 . .
C234 C233 H23E 109.9 . .
C232 C233 H23E 109.9 . .
H23D C233 H23E 108.3 . .
C236 C235 C231 109.4(8) . .
C236 C235 H23I 109.8 . .
C231 C235 H23I 109.8 . .
C236 C235 H23J 109.8 . .
C231 C235 H23J 109.8 . .
H23I C235 H23J 108.2 . .
C235 C236 C237 110.6(9) . .
C235 C236 H23K 109.5 . .
C237 C236 H23K 109.5 . .
C235 C236 H23L 109.5 . .
C237 C236 H23L 109.5 . .
H23K C236 H23L 108.1 . .
C236 C237 H23M 109.5 . .
C236 C237 H23N 109.5 . .
H23M C237 H23N 109.5 . .
C236 C237 H23O 109.5 . .
H23M C237 H23O 109.5 . .
H23N C237 H23O 109.5 . .
C242 C241 N2 116.8(2) . .
C242 C241 H24A 108.1 . .
N2 C241 H24A 108.1 . .
C242 C241 H24B 108.1 . .
N2 C241 H24B 108.1 . .
H24A C241 H24B 107.3 . .
C241 C242 C243 109.0(3) . .
C241 C242 H24C 109.9 . .
C243 C242 H24C 109.9 . .
C241 C242 H24D 109.9 . .
C243 C242 H24D 109.9 . .
H24C C242 H24D 108.3 . .
C242 C243 C244 111.2(3) . .
C242 C243 H24E 109.4 . .
C244 C243 H24E 109.4 . .
C242 C243 H24F 109.4 . .
C244 C243 H24F 109.4 . .
H24E C243 H24F 108.0 . .
C243 C244 H24G 109.5 . .
C243 C244 H24H 109.5 . .
H24G C244 H24H 109.5 . .
C243 C244 H24I 109.5 . .
H24G C244 H24I 109.5 . .
H24H C244 H24I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 O2 2.6167(18) .
Bi1 O1 2.6970(18) .
Bi1 I1 2.8678(3) .
Bi1 I2 2.9126(2) .
Bi1 I3 2.9241(2) .
Mo1 O5 1.6946(18) .
Mo1 O1 1.7242(18) .
Mo1 O11 1.8920(18) .
Mo1 O13 2.0093(19) .
Mo1 O1C 2.2912(16) .
Mo1 O14 2.2932(18) 3_566
Mo1 Mo4 3.2013(3) .
Mo2 O6 1.6964(19) .
Mo2 O2 1.7291(19) .
Mo2 O12 1.9087(18) .
Mo2 O11 1.9258(18) .
Mo2 O15 2.2358(19) 3_566
Mo2 O1C 2.4893(18) .
Mo3 O8 1.6938(18) .
Mo3 O3 1.7127(19) .
Mo3 O12 1.9062(19) .
Mo3 O14 2.0030(19) .
Mo3 O13 2.3072(18) 3_566
Mo3 O1C 2.3203(16) .
Mo4 O4 1.6924(19) .
Mo4 O15 1.7537(19) .
Mo4 O13 1.9481(17) .
Mo4 O14 1.9559(17) .
Mo4 O1C 2.1456(17) .
Mo4 O1C 2.3453(17) 3_566
O1C Mo4 2.3454(17) 3_566
O13 Mo3 2.3073(18) 3_566
O14 Mo1 2.2932(18) 3_566
O15 Mo2 2.2357(18) 3_566
N1 C141 1.508(3) .
N1 C131 1.516(3) .
N1 C111 1.528(3) .
N1 C121 1.532(4) .
N2 C211 1.510(4) .
N2 C221 1.514(4) .
N2 C241 1.524(4) .
N2 C231 1.531(4) .
C111 C112 1.502(4) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 C113 1.529(4) .
C112 H11C 0.9900 .
C112 H11D 0.9900 .
C113 C114 1.523(4) .
C113 H11E 0.9900 .
C113 H11F 0.9900 .
C114 H11G 0.9800 .
C114 H11H 0.9800 .
C114 H11I 0.9800 .
C121 C122 1.517(4) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C122 C123 1.528(4) .
C122 H12C 0.9900 .
C122 H12D 0.9900 .
C123 C124 1.522(4) .
C123 H12E 0.9900 .
C123 H12F 0.9900 .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C131 C132 1.513(4) .
C131 H13A 0.9900 .
C131 H13B 0.9900 .
C132 C133 1.521(4) .
C132 H13C 0.9900 .
C132 H13D 0.9900 .
C133 C134 1.500(5) .
C133 H13E 0.9900 .
C133 H13F 0.9900 .
C134 H13G 0.9800 .
C134 H13H 0.9800 .
C134 H13I 0.9800 .
C141 C142 1.515(4) .
C141 H14A 0.9900 .
C141 H14B 0.9900 .
C142 C143 1.513(4) .
C142 H14C 0.9900 .
C142 H14D 0.9900 .
C143 C144 1.530(4) .
C143 H14E 0.9900 .
C143 H14F 0.9900 .
C144 H14G 0.9800 .
C144 H14H 0.9800 .
C144 H14I 0.9800 .
C211 C212 1.511(5) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 C213 1.571(6) .
C212 H21C 0.9900 .
C212 H21D 0.9900 .
C213 C214 1.458(6) .
C213 H21E 0.9900 .
C213 H21F 0.9900 .
C214 H21G 0.9800 .
C214 H21H 0.9800 .
C214 H21I 0.9800 .
C221 C222 1.502(5) .
C221 H22A 0.9900 .
C221 H22B 0.9900 .
C222 C223 1.530(6) .
C222 H22C 0.9900 .
C222 H22D 0.9900 .
C223 C224 1.427(8) .
C223 C225 1.441(9) .
C223 H22E 0.9826 .
C223 H22L 0.9935 .
C223 H22M 1.0058 .
C223 H22N 0.9468 .
C224 H22F 0.9800 .
C224 H22G 0.9800 .
C224 H22H 0.9800 .
C224 H22N 0.9536 .
C225 H22E 1.0582 .
C225 H22I 0.9800 .
C225 H22J 0.9800 .
C225 H22K 0.9800 .
C231 C232 1.411(12) .
C231 C235 1.648(11) .
C232 C233 1.612(17) .
C232 H23B 0.9900 .
C232 H23C 0.9900 .
C233 C234 1.458(18) .
C233 H23D 0.9900 .
C233 H23E 0.9900 .
C234 H23F 0.9800 .
C234 H23G 0.9800 .
C234 H23H 0.9800 .
C235 C236 1.490(14) .
C235 H23I 0.9900 .
C235 H23J 0.9900 .
C236 C237 1.510(15) .
C236 H23K 0.9900 .
C236 H23L 0.9900 .
C237 H23M 0.9800 .
C237 H23N 0.9800 .
C237 H23O 0.9800 .
C241 C242 1.513(4) .
C241 H24A 0.9900 .
C241 H24B 0.9900 .
C242 C243 1.520(4) .
C242 H24C 0.9900 .
C242 H24D 0.9900 .
C243 C244 1.530(5) .
C243 H24E 0.9900 .
C243 H24F 0.9900 .
C244 H24G 0.9800 .
C244 H24H 0.9800 .
C244 H24I 0.9800 .
