#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:28:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179503 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340002.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_4340002
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_moiety         'Bi2 Cl6 Mo8 O26, 4(C16 H36 N)'
_chemical_formula_structural     '(Bu4 N)4[Mo8 O26 (Bi Cl3)2]'
_chemical_formula_sum            'C64 H144 Bi2 Cl6 Mo8 N4 O26'
_chemical_formula_weight         2784.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.763(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.5263(3)
_cell_length_b                   17.2193(3)
_cell_length_c                   18.7055(3)
_cell_measurement_reflns_used    9143
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      36.1410
_cell_measurement_theta_min      2.9950
_cell_volume                     4928.53(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.2715
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.1477
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42262
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.53
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    4.765
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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            colourless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.3283
_exptl_crystal_size_mid          0.2490
_exptl_crystal_size_min          0.1012
_refine_diff_density_max         2.529
_refine_diff_density_min         -3.023
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.723
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         24496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.723
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0201P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                11944
_reflns_number_total             24496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500710t_si_001.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 4340001--4340007.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.081125(8) 0.740818(6) 0.922085(6) 0.02084(3) Uani 1 1 d . . .
Cl1 Cl 0.24684(5) 0.71731(5) 0.94204(4) 0.03165(18) Uani 1 1 d . . .
Cl2 Cl 0.06122(7) 0.61738(5) 0.98425(5) 0.0409(2) Uani 1 1 d . . .
Cl3 Cl 0.05149(5) 0.67396(5) 0.79857(4) 0.0354(2) Uani 1 1 d . . .
Mo1 Mo -0.147565(17) 0.837976(15) 0.948887(13) 0.01935(5) Uani 1 1 d . . .
Mo2 Mo 0.009372(17) 0.863138(14) 1.086669(12) 0.01765(5) Uani 1 1 d . . .
Mo3 Mo 0.107027(16) 0.976405(14) 0.988960(12) 0.01637(5) Uani 1 1 d . . .
Mo4 Mo -0.047408(17) 0.953724(15) 0.851315(12) 0.01850(5) Uani 1 1 d . . .
O1 O -0.24873(13) 0.79894(12) 0.93823(10) 0.0257(5) Uani 1 1 d . . .
O2 O 0.02092(13) 0.84197(11) 1.17648(10) 0.0228(4) Uani 1 1 d . . .
O3 O 0.15774(13) 0.89861(12) 0.96000(10) 0.0229(5) Uani 1 1 d . . .
O4 O -0.07926(14) 0.99911(12) 0.77074(10) 0.0266(5) Uani 1 1 d . . .
O5 O 0.06992(13) 0.79372(11) 1.05139(10) 0.0212(4) Uani 1 1 d . . .
O6 O -0.08259(13) 0.76541(12) 0.92239(10) 0.0238(4) Uani 1 1 d . . .
O7 O 0.01462(14) 0.87649(11) 0.83265(10) 0.0236(5) Uani 1 1 d . . .
O10 O -0.02042(12) 0.92641(10) 0.97522(9) 0.0166(4) Uani 1 1 d . . .
O11 O -0.10470(13) 0.82944(11) 1.05187(10) 0.0197(4) Uani 1 1 d . . .
O12 O 0.18745(12) 1.04794(11) 1.00954(9) 0.0200(4) Uani 1 1 d . . .
O13 O -0.15141(13) 0.90220(11) 0.86507(9) 0.0206(4) Uani 1 1 d . . .
O14 O 0.05342(13) 1.02181(11) 0.89526(9) 0.0182(4) Uani 1 1 d . . .
O15 O 0.10095(12) 0.94631(11) 1.08826(9) 0.0172(4) Uani 1 1 d . . .
N1 N 0.28361(16) 0.76023(15) 1.19749(12) 0.0235(5) Uani 1 1 d . . .
N2 N 0.29574(17) 0.55221(15) 0.77140(13) 0.0250(6) Uani 1 1 d . . .
C111 C 0.2820(2) 0.81908(18) 1.13629(15) 0.0241(7) Uani 1 1 d . . .
H11A H 0.2601 0.7927 1.0897 0.029 Uiso 1 1 calc R . .
H11B H 0.2398 0.8605 1.1427 0.029 Uiso 1 1 calc R . .
C112 C 0.3685(2) 0.85670(19) 1.13080(16) 0.0279(7) Uani 1 1 d . . .
H11C H 0.4090 0.8175 1.1164 0.034 Uiso 1 1 calc R . .
H11D H 0.3952 0.8781 1.1786 0.034 Uiso 1 1 calc R . .
C113 C 0.3543(2) 0.9215(2) 1.07494(17) 0.0333(8) Uani 1 1 d . . .
H11E H 0.3202 0.9010 1.0293 0.040 Uiso 1 1 calc R . .
H11F H 0.3195 0.9632 1.0927 0.040 Uiso 1 1 calc R . .
C114 C 0.4393(2) 0.9554(2) 1.05940(19) 0.0434(9) Uani 1 1 d . . .
H11G H 0.4267 0.9992 1.0259 0.065 Uiso 1 1 calc R . .
H11H H 0.4716 0.9155 1.0375 0.065 Uiso 1 1 calc R . .
H11I H 0.4747 0.9733 1.1048 0.065 Uiso 1 1 calc R . .
C121 C 0.3024(2) 0.80152(19) 1.27030(15) 0.0280(7) Uani 1 1 d . . .
H12A H 0.3067 0.7619 1.3091 0.034 Uiso 1 1 calc R . .
H12B H 0.3603 0.8269 1.2746 0.034 Uiso 1 1 calc R . .
C122 C 0.2368(3) 0.8618(2) 1.28414(18) 0.0471(10) Uani 1 1 d . . .
H12C H 0.1787 0.8371 1.2807 0.057 Uiso 1 1 calc R . .
H12D H 0.2326 0.9024 1.2463 0.057 Uiso 1 1 calc R . .
C123 C 0.2619(3) 0.8999(2) 1.35943(19) 0.0490(10) Uani 1 1 d . . .
H12E H 0.2109 0.9293 1.3704 0.059 Uiso 1 1 calc R . .
H12F H 0.2752 0.8584 1.3964 0.059 Uiso 1 1 calc R . .
C124 C 0.3366(3) 0.9521(3) 1.3657(2) 0.0651(13) Uani 1 1 d . . .
H12G H 0.3431 0.9798 1.4121 0.098 Uiso 1 1 calc R . .
H12H H 0.3272 0.9897 1.3257 0.098 Uiso 1 1 calc R . .
H12I H 0.3896 0.9220 1.3634 0.098 Uiso 1 1 calc R . .
C131 C 0.3558(2) 0.70139(19) 1.19778(16) 0.0289(7) Uani 1 1 d . . .
H13A H 0.4126 0.7290 1.2066 0.035 Uiso 1 1 calc R . .
H13B H 0.3550 0.6652 1.2388 0.035 Uiso 1 1 calc R . .
C132 C 0.3506(3) 0.6547(2) 1.12940(18) 0.0430(10) Uani 1 1 d . . .
H13C H 0.3335 0.6891 1.0870 0.052 Uiso 1 1 calc R . .
H13D H 0.3050 0.6143 1.1282 0.052 Uiso 1 1 calc R . .
C133 C 0.4385(2) 0.6157(2) 1.12417(18) 0.0416(9) Uani 1 1 d . . .
H13E H 0.4846 0.6560 1.1277 0.050 Uiso 1 1 calc R . .
H13F H 0.4543 0.5796 1.1655 0.050 Uiso 1 1 calc R . .
C134 C 0.4351(3) 0.5721(3) 1.0549(2) 0.0672(13) Uiso 1 1 d . . .
H13G H 0.4927 0.5497 1.0529 0.101 Uiso 1 1 calc R . .
H13H H 0.4186 0.6074 1.0138 0.101 Uiso 1 1 calc R . .
H13I H 0.3919 0.5303 1.0524 0.101 Uiso 1 1 calc R . .
C141 C 0.1944(2) 0.72166(17) 1.18547(15) 0.0236(6) Uani 1 1 d . . .
H14A H 0.1494 0.7627 1.1837 0.028 Uiso 1 1 calc R . .
H14B H 0.1855 0.6960 1.1374 0.028 Uiso 1 1 calc R . .
C142 C 0.1789(2) 0.66213(19) 1.24153(16) 0.0300(7) Uani 1 1 d . . .
H14C H 0.1871 0.6865 1.2902 0.036 Uiso 1 1 calc R . .
H14D H 0.2214 0.6191 1.2428 0.036 Uiso 1 1 calc R . .
C143 C 0.0863(2) 0.6306(2) 1.22222(19) 0.0387(9) Uani 1 1 d . . .
H14E H 0.0442 0.6738 1.2215 0.046 Uiso 1 1 calc R . .
H14F H 0.0782 0.6076 1.1730 0.046 Uiso 1 1 calc R . .
C144 C 0.0671(3) 0.5693(2) 1.2760(2) 0.0541(11) Uani 1 1 d . . .
H14G H 0.0074 0.5499 1.2613 0.081 Uiso 1 1 calc R . .
H14H H 0.0731 0.5923 1.3245 0.081 Uiso 1 1 calc R . .
H14I H 0.1085 0.5262 1.2767 0.081 Uiso 1 1 calc R . .
C211 C 0.2515(2) 0.62510(19) 0.73887(17) 0.0308(7) Uani 1 1 d . . .
H21A H 0.2590 0.6660 0.7766 0.037 Uiso 1 1 calc R . .
H21B H 0.1881 0.6146 0.7256 0.037 Uiso 1 1 calc R . .
C212 C 0.2843(2) 0.6568(2) 0.67191(18) 0.0423(10) Uani 1 1 d . . .
H21C H 0.3459 0.6733 0.6856 0.051 Uiso 1 1 calc R . .
H21D H 0.2818 0.6152 0.6351 0.051 Uiso 1 1 calc R . .
C213 C 0.2295(3) 0.7253(3) 0.6396(2) 0.0580(12) Uani 1 1 d . . .
H21E H 0.2245 0.7628 0.6787 0.070 Uiso 1 1 calc R . .
H21F H 0.2601 0.7516 0.6041 0.070 Uiso 1 1 calc R . .
C214 C 0.1402(3) 0.7035(4) 0.6029(3) 0.113(3) Uani 1 1 d . . .
H21G H 0.1074 0.7505 0.5861 0.169 Uiso 1 1 calc R . .
H21H H 0.1100 0.6757 0.6372 0.169 Uiso 1 1 calc R . .
H21I H 0.1443 0.6699 0.5614 0.169 Uiso 1 1 calc R . .
C221 C 0.39404(19) 0.56211(18) 0.79157(16) 0.0247(7) Uani 1 1 d . . .
H22A H 0.4190 0.5140 0.8158 0.030 Uiso 1 1 calc R . .
H22B H 0.4187 0.5683 0.7465 0.030 Uiso 1 1 calc R . .
C222 C 0.4230(2) 0.6303(2) 0.8408(2) 0.0411(9) Uani 1 1 d . . .
H22C H 0.4028 0.6791 0.8153 0.049 Uiso 1 1 calc R . .
H22D H 0.3954 0.6266 0.8847 0.049 Uiso 1 1 calc R . .
C223 C 0.5205(2) 0.6331(2) 0.86315(19) 0.0398(9) Uani 1 1 d . . .
H22E H 0.5394 0.5834 0.8874 0.048 Uiso 1 1 calc R . .
H22F H 0.5467 0.6358 0.8185 0.048 Uiso 1 1 calc R . .
C224 C 0.5575(3) 0.6964(3) 0.9112(3) 0.0831(17) Uani 1 1 d . . .
H22G H 0.6202 0.6874 0.9268 0.125 Uiso 1 1 calc R . .
H22H H 0.5285 0.6981 0.9537 0.125 Uiso 1 1 calc R . .
H22I H 0.5487 0.7458 0.8850 0.125 Uiso 1 1 calc R . .
C231 C 0.2815(2) 0.4856(2) 0.71763(17) 0.0344(8) Uani 1 1 d . . .
H23A H 0.3083 0.4997 0.6750 0.041 Uiso 1 1 calc R . .
H23B H 0.3132 0.4396 0.7404 0.041 Uiso 1 1 calc R . .
C232 C 0.1878(3) 0.4628(3) 0.6912(2) 0.0728(16) Uani 1 1 d . B .
H23C H 0.1582 0.4537 0.7334 0.087 Uiso 1 1 calc R . .
H23D H 0.1571 0.5058 0.6622 0.087 Uiso 1 1 calc R . .
C233 C 0.1823(3) 0.3908(3) 0.6459(2) 0.0747(16) Uani 1 1 d . . .
H23E H 0.2036 0.4046 0.6005 0.090 Uiso 0.70 1 calc PR A 1
H23F H 0.2246 0.3532 0.6719 0.090 Uiso 0.70 1 calc PR A 1
H23G H 0.1349 0.3958 0.6043 0.090 Uiso 0.30 1 d PR A 2
H23H H 0.2353 0.3729 0.6289 0.090 Uiso 0.30 1 d PR A 2
C234 C 0.1018(4) 0.3506(4) 0.6255(3) 0.0525(16) Uani 0.70 1 d P B 1
H23I H 0.1110 0.3054 0.5958 0.079 Uiso 0.70 1 calc PR B 1
H23J H 0.0588 0.3854 0.5974 0.079 Uiso 0.70 1 calc PR B 1
H23K H 0.0802 0.3334 0.6691 0.079 Uiso 0.70 1 calc PR B 1
C235 C 0.1683(9) 0.3383(7) 0.6915(6) 0.042(3) Uiso 0.30 1 d P B 2
H23L H 0.1324 0.2968 0.6658 0.062 Uiso 0.30 1 calc PR B 2
H23M H 0.1378 0.3613 0.7280 0.062 Uiso 0.30 1 calc PR B 2
H23N H 0.2243 0.3166 0.7153 0.062 Uiso 0.30 1 calc PR B 2
C241 C 0.2545(2) 0.53410(18) 0.83810(15) 0.0272(7) Uani 1 1 d . . .
H24A H 0.2656 0.5786 0.8719 0.033 Uiso 1 1 calc R . .
H24B H 0.1905 0.5301 0.8225 0.033 Uiso 1 1 calc R . .
C242 C 0.2859(2) 0.4610(2) 0.87923(18) 0.0366(8) Uani 1 1 d . . .
H24C H 0.3481 0.4667 0.9014 0.044 Uiso 1 1 calc R . .
H24D H 0.2806 0.4163 0.8455 0.044 Uiso 1 1 calc R . .
C243 C 0.2305(3) 0.4464(2) 0.93890(19) 0.0462(10) Uani 1 1 d . . .
H24E H 0.2592 0.4057 0.9720 0.055 Uiso 1 1 calc R . .
H24F H 0.2291 0.4946 0.9676 0.055 Uiso 1 1 calc R . .
C244 C 0.1372(3) 0.4214(3) 0.9101(2) 0.0576(12) Uani 1 1 d . . .
H24G H 0.1088 0.4051 0.9506 0.086 Uiso 1 1 calc R . .
H24H H 0.1377 0.3779 0.8763 0.086 Uiso 1 1 calc R . .
H24I H 0.1049 0.4651 0.8847 0.086 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'
Cl Cl 0.1484 0.1585 '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'
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
-1 0 1 0.0601 -1.0000 0.0000 1.0000 -0.0482 -0.0107 -0.0243
1 0 -1 0.0411 1.0000 -0.0000 -1.0000 0.0482 0.0107 0.0243
-1 0 -1 0.1100 -1.0000 -0.0000 -1.0000 -0.0388 0.0422 0.0308
1 1 0 0.1023 1.0000 1.0000 -0.0000 0.0354 -0.0442 0.0254
0 1 1 0.1148 -0.0000 1.0000 1.0000 -0.0127 -0.0549 0.0011
0 1 -1 0.0869 0.0000 1.0000 -1.0000 -0.0034 -0.0020 0.0562
0 -1 1 0.1139 -0.0000 -1.0000 1.0000 0.0034 0.0020 -0.0562
-1 0 -2 0.1051 -1.0000 -0.0000 -2.0000 -0.0342 0.0687 0.0583
0 -1 -1 0.1558 0.0000 -1.0000 -1.0000 0.0127 0.0549 -0.0011
1 -1 0 0.1188 1.0000 -1.0000 -0.0000 0.0516 0.0127 -0.0319
1 0 1 0.1606 1.0000 0.0000 1.0000 0.0388 -0.0422 -0.0308
1 1 -2 0.0667 1.0000 1.0000 -2.0000 0.0447 0.0087 0.0805
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
Cl2 Bi1 Cl3 91.16(3) . .
Cl2 Bi1 Cl1 89.90(3) . .
Cl3 Bi1 Cl1 94.75(3) . .
Cl2 Bi1 O6 86.45(5) . .
Cl3 Bi1 O6 92.84(5) . .
Cl1 Bi1 O6 171.64(4) . .
Cl2 Bi1 O5 80.28(5) . .
Cl3 Bi1 O5 164.43(5) . .
Cl1 Bi1 O5 98.19(5) . .
O6 Bi1 O5 73.78(6) . .
O1 Mo1 O6 104.74(10) . .
O1 Mo1 O13 103.55(9) . .
O6 Mo1 O13 96.98(8) . .
O1 Mo1 O11 104.09(9) . .
O6 Mo1 O11 96.41(9) . .
O13 Mo1 O11 144.95(8) . .
O1 Mo1 O12 94.80(9) . 3_577
O6 Mo1 O12 160.44(8) . 3_577
O13 Mo1 O12 78.77(7) . 3_577
O11 Mo1 O12 77.84(7) . 3_577
O1 Mo1 O10 164.27(8) . .
O6 Mo1 O10 90.99(8) . .
O13 Mo1 O10 73.76(7) . .
O11 Mo1 O10 73.77(7) . .
O12 Mo1 O10 69.47(6) 3_577 .
O2 Mo2 O5 104.92(9) . .
O2 Mo2 O11 102.26(9) . .
O5 Mo2 O11 101.39(9) . .
O2 Mo2 O15 100.49(8) . .
O5 Mo2 O15 93.98(9) . .
O11 Mo2 O15 148.10(8) . .
O2 Mo2 O14 90.92(8) . 3_577
O5 Mo2 O14 160.88(8) . 3_577
O11 Mo2 O14 85.24(8) . 3_577
O15 Mo2 O14 72.29(7) . 3_577
O2 Mo2 O10 163.27(8) . .
O5 Mo2 O10 91.16(7) . .
O11 Mo2 O10 78.53(7) . .
O15 Mo2 O10 73.33(7) . .
O14 Mo2 O10 72.44(6) 3_577 .
O3 Mo3 O12 105.95(9) . .
O3 Mo3 O15 101.28(8) . .
O12 Mo3 O15 97.22(8) . .
O3 Mo3 O14 100.32(8) . .
O12 Mo3 O14 95.42(8) . .
O15 Mo3 O14 150.84(8) . .
O3 Mo3 O10 96.58(8) . .
O12 Mo3 O10 157.43(8) . .
O15 Mo3 O10 79.25(7) . .
O14 Mo3 O10 79.03(7) . .
O3 Mo3 O10 172.34(9) . 3_577
O12 Mo3 O10 81.69(8) . 3_577
O15 Mo3 O10 77.98(7) . 3_577
O14 Mo3 O10 78.00(7) . 3_577
O10 Mo3 O10 75.77(7) . 3_577
O4 Mo4 O7 105.44(9) . .
O4 Mo4 O13 102.08(9) . .
O7 Mo4 O13 100.69(9) . .
O4 Mo4 O14 100.58(9) . .
O7 Mo4 O14 96.32(9) . .
O13 Mo4 O14 146.75(7) . .
O4 Mo4 O15 90.96(8) . 3_577
O7 Mo4 O15 161.38(8) . 3_577
O13 Mo4 O15 84.04(7) . 3_577
O14 Mo4 O15 71.55(7) . 3_577
O4 Mo4 O10 162.29(8) . .
O7 Mo4 O10 91.92(8) . .
O13 Mo4 O10 77.56(7) . .
O14 Mo4 O10 73.49(7) . .
O15 Mo4 O10 71.36(6) 3_577 .
Mo2 O5 Bi1 136.27(10) . .
Mo1 O6 Bi1 137.92(10) . .
Mo3 O10 Mo3 104.23(7) . 3_577
Mo3 O10 Mo2 92.39(7) . .
Mo3 O10 Mo2 96.66(6) 3_577 .
Mo3 O10 Mo4 92.58(6) . .
Mo3 O10 Mo4 97.27(7) 3_577 .
Mo2 O10 Mo4 163.58(9) . .
Mo3 O10 Mo1 164.65(9) . .
Mo3 O10 Mo1 91.12(6) 3_577 .
Mo2 O10 Mo1 85.47(6) . .
Mo4 O10 Mo1 85.61(6) . .
Mo2 O11 Mo1 117.91(9) . .
Mo3 O12 Mo1 117.71(9) . 3_577
Mo4 O13 Mo1 118.21(10) . .
Mo3 O14 Mo4 108.28(9) . .
Mo3 O14 Mo2 110.06(8) . 3_577
Mo4 O14 Mo2 104.25(8) . 3_577
Mo3 O15 Mo2 108.87(8) . .
Mo3 O15 Mo4 110.56(8) . 3_577
Mo2 O15 Mo4 103.13(7) . 3_577
C131 N1 C141 111.4(2) . .
C131 N1 C121 106.3(2) . .
C141 N1 C121 111.7(2) . .
C131 N1 C111 111.4(2) . .
C141 N1 C111 106.3(2) . .
C121 N1 C111 109.7(2) . .
C211 N2 C231 110.9(3) . .
C211 N2 C221 112.1(2) . .
C231 N2 C221 106.1(2) . .
C211 N2 C241 105.9(2) . .
C231 N2 C241 110.7(2) . .
C221 N2 C241 111.3(2) . .
C112 C111 N1 115.8(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 109.5(3) . .
C111 C112 H11C 109.8 . .
C113 C112 H11C 109.8 . .
C111 C112 H11D 109.8 . .
C113 C112 H11D 109.8 . .
H11C C112 H11D 108.2 . .
C114 C113 C112 112.6(3) . .
C114 C113 H11E 109.1 . .
C112 C113 H11E 109.1 . .
C114 C113 H11F 109.1 . .
C112 C113 H11F 109.1 . .
H11E C113 H11F 107.8 . .
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 116.3(3) . .
C122 C121 H12A 108.2 . .
N1 C121 H12A 108.2 . .
C122 C121 H12B 108.2 . .
N1 C121 H12B 108.2 . .
H12A C121 H12B 107.4 . .
C121 C122 C123 112.1(3) . .
C121 C122 H12C 109.2 . .
C123 C122 H12C 109.2 . .
C121 C122 H12D 109.2 . .
C123 C122 H12D 109.2 . .
H12C C122 H12D 107.9 . .
C124 C123 C122 114.2(3) . .
C124 C123 H12E 108.7 . .
C122 C123 H12E 108.7 . .
C124 C123 H12F 108.7 . .
C122 C123 H12F 108.7 . .
H12E C123 H12F 107.6 . .
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 115.1(3) . .
C132 C131 H13A 108.5 . .
N1 C131 H13A 108.5 . .
C132 C131 H13B 108.5 . .
N1 C131 H13B 108.5 . .
H13A C131 H13B 107.5 . .
C131 C132 C133 111.6(3) . .
C131 C132 H13C 109.3 . .
C133 C132 H13C 109.3 . .
C131 C132 H13D 109.3 . .
C133 C132 H13D 109.3 . .
H13C C132 H13D 108.0 . .
C134 C133 C132 112.0(3) . .
C134 C133 H13E 109.2 . .
C132 C133 H13E 109.2 . .
C134 C133 H13F 109.2 . .
C132 C133 H13F 109.2 . .
H13E C133 H13F 107.9 . .
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 . .
C142 C141 N1 116.2(2) . .
C142 C141 H14A 108.2 . .
N1 C141 H14A 108.2 . .
C142 C141 H14B 108.2 . .
N1 C141 H14B 108.2 . .
H14A C141 H14B 107.4 . .
C141 C142 C143 109.4(3) . .
C141 C142 H14C 109.8 . .
C143 C142 H14C 109.8 . .
C141 C142 H14D 109.8 . .
C143 C142 H14D 109.8 . .
H14C C142 H14D 108.2 . .
C144 C143 C142 111.9(3) . .
C144 C143 H14E 109.2 . .
C142 C143 H14E 109.2 . .
C144 C143 H14F 109.2 . .
C142 C143 H14F 109.2 . .
H14E C143 H14F 107.9 . .
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 115.8(3) . .
N2 C211 H21A 108.3 . .
C212 C211 H21A 108.3 . .
N2 C211 H21B 108.3 . .
C212 C211 H21B 108.3 . .
H21A C211 H21B 107.4 . .
C213 C212 C211 111.2(3) . .
C213 C212 H21C 109.4 . .
C211 C212 H21C 109.4 . .
C213 C212 H21D 109.4 . .
C211 C212 H21D 109.4 . .
H21C C212 H21D 108.0 . .
C214 C213 C212 113.8(4) . .
C214 C213 H21E 108.8 . .
C212 C213 H21E 108.8 . .
C214 C213 H21F 108.8 . .
C212 C213 H21F 108.8 . .
H21E C213 H21F 107.7 . .
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 114.9(2) . .
C222 C221 H22A 108.6 . .
N2 C221 H22A 108.6 . .
C222 C221 H22B 108.6 . .
N2 C221 H22B 108.6 . .
H22A C221 H22B 107.5 . .
C223 C222 C221 112.1(3) . .
C223 C222 H22C 109.2 . .
C221 C222 H22C 109.2 . .
C223 C222 H22D 109.2 . .
C221 C222 H22D 109.2 . .
H22C C222 H22D 107.9 . .
C224 C223 C222 117.8(3) . .
C224 C223 H22E 107.8 . .
C222 C223 H22E 107.8 . .
C224 C223 H22F 107.8 . .
C222 C223 H22F 107.8 . .
H22E C223 H22F 107.2 . .
C223 C224 H22G 109.5 . .
C223 C224 H22H 109.5 . .
H22G C224 H22H 109.5 . .
C223 C224 H22I 109.5 . .
H22G C224 H22I 109.5 . .
H22H C224 H22I 109.5 . .
C232 C231 N2 116.0(3) . .
C232 C231 H23A 108.3 . .
N2 C231 H23A 108.3 . .
C232 C231 H23B 108.3 . .
N2 C231 H23B 108.3 . .
H23A C231 H23B 107.4 . .
C233 C232 C231 111.1(4) . .
C233 C232 H23C 109.4 . .
C231 C232 H23C 109.4 . .
C233 C232 H23D 109.4 . .
C231 C232 H23D 109.4 . .
H23C C232 H23D 108.0 . .
C235 C233 C234 66.2(6) . .
C235 C233 C232 101.9(6) . .
C234 C233 C232 121.2(4) . .
C235 C233 H23E 148.7 . .
C234 C233 H23E 107.0 . .
C232 C233 H23E 107.0 . .
C235 C233 H23F 52.1 . .
C234 C233 H23F 107.0 . .
C232 C233 H23F 107.0 . .
H23E C233 H23F 106.8 . .
C235 C233 H23G 113.6 . .
C234 C233 H23G 47.4 . .
C232 C233 H23G 109.9 . .
H23E C233 H23G 67.3 . .
H23F C233 H23G 142.7 . .
C235 C233 H23H 103.7 . .
C234 C233 H23H 120.4 . .
C232 C233 H23H 118.3 . .
H23E C233 H23H 51.5 . .
H23F C233 H23H 55.3 . .
H23G C233 H23H 109.2 . .
C233 C234 H23G 43.4 . .
C233 C234 H23I 109.5 . .
H23G C234 H23I 104.5 . .
C233 C234 H23J 109.5 . .
H23G C234 H23J 71.1 . .
C233 C234 H23K 109.5 . .
H23G C234 H23K 143.1 . .
C233 C235 H23L 109.5 . .
C233 C235 H23M 109.5 . .
H23L C235 H23M 109.5 . .
C233 C235 H23N 109.5 . .
H23L C235 H23N 109.5 . .
H23M C235 H23N 109.5 . .
C242 C241 N2 116.3(3) . .
C242 C241 H24A 108.2 . .
N2 C241 H24A 108.2 . .
C242 C241 H24B 108.2 . .
N2 C241 H24B 108.2 . .
H24A C241 H24B 107.4 . .
C241 C242 C243 109.5(3) . .
C241 C242 H24C 109.8 . .
C243 C242 H24C 109.8 . .
C241 C242 H24D 109.8 . .
C243 C242 H24D 109.8 . .
H24C C242 H24D 108.2 . .
C244 C243 C242 113.9(3) . .
C244 C243 H24E 108.8 . .
C242 C243 H24E 108.8 . .
C244 C243 H24F 108.8 . .
C242 C243 H24F 108.8 . .
H24E C243 H24F 107.7 . .
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 Cl2 2.4673(8) .
Bi1 Cl3 2.5523(7) .
Bi1 Cl1 2.5686(8) .
Bi1 O6 2.578(2) .
Bi1 O5 2.6179(18) .
Mo1 O1 1.689(2) .
Mo1 O6 1.7304(19) .
Mo1 O13 1.9113(19) .
Mo1 O11 1.9340(19) .
Mo1 O12 2.2385(18) 3_577
Mo1 O10 2.4757(19) .
Mo2 O2 1.6985(18) .
Mo2 O5 1.7199(19) .
Mo2 O11 1.873(2) .
Mo2 O15 2.0148(19) .
Mo2 O14 2.2585(18) 3_577
Mo2 O10 2.3280(17) .
Mo3 O3 1.6890(19) .
Mo3 O12 1.7497(19) .
Mo3 O15 1.9460(17) .
Mo3 O14 1.9701(18) .
Mo3 O10 2.1331(19) .
Mo3 O10 2.3158(18) 3_577
Mo4 O4 1.6954(19) .
Mo4 O7 1.712(2) .
Mo4 O13 1.898(2) .
Mo4 O14 2.016(2) .
Mo4 O15 2.2914(18) 3_577
Mo4 O10 2.3323(17) .
O10 Mo3 2.3158(18) 3_577
O12 Mo1 2.2385(18) 3_577
O14 Mo2 2.2585(18) 3_577
O15 Mo4 2.2913(18) 3_577
N1 C131 1.511(4) .
N1 C141 1.518(4) .
N1 C121 1.520(4) .
N1 C111 1.526(3) .
N2 C211 1.508(4) .
N2 C231 1.517(4) .
N2 C221 1.518(4) .
N2 C241 1.528(3) .
C111 C112 1.510(4) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 C113 1.519(4) .
C112 H11C 0.9900 .
C112 H11D 0.9900 .
C113 C114 1.516(4) .
C113 H11E 0.9900 .
C113 H11F 0.9900 .
C114 H11G 0.9800 .
C114 H11H 0.9800 .
C114 H11I 0.9800 .
C121 C122 1.506(5) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C122 C123 1.543(4) .
C122 H12C 0.9900 .
C122 H12D 0.9900 .
C123 C124 1.456(5) .
C123 H12E 0.9900 .
C123 H12F 0.9900 .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C131 C132 1.501(4) .
C131 H13A 0.9900 .
C131 H13B 0.9900 .
C132 C133 1.538(5) .
C132 H13C 0.9900 .
C132 H13D 0.9900 .
C133 C134 1.492(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 1.522(5) .
C142 H14C 0.9900 .
C142 H14D 0.9900 .
C143 C144 1.521(4) .
C143 H14E 0.9900 .
C143 H14F 0.9900 .
C144 H14G 0.9800 .
C144 H14H 0.9800 .
C144 H14I 0.9800 .
C211 C212 1.530(4) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 C213 1.517(5) .
C212 H21C 0.9900 .
C212 H21D 0.9900 .
C213 C214 1.488(6) .
C213 H21E 0.9900 .
C213 H21F 0.9900 .
C214 H21G 0.9800 .
C214 H21H 0.9800 .
C214 H21I 0.9800 .
C221 C222 1.512(4) .
C221 H22A 0.9900 .
C221 H22B 0.9900 .
C222 C223 1.502(5) .
C222 H22C 0.9900 .
C222 H22D 0.9900 .
C223 C224 1.466(5) .
C223 H22E 0.9900 .
C223 H22F 0.9900 .
C224 H22G 0.9800 .
C224 H22H 0.9800 .
C224 H22I 0.9800 .
C231 C232 1.508(5) .
C231 H23A 0.9900 .
C231 H23B 0.9900 .
C232 C233 1.496(6) .
C232 H23C 0.9900 .
C232 H23D 0.9900 .
C233 C235 1.287(12) .
C233 C234 1.423(6) .
C233 H23E 0.9900 .
C233 H23F 0.9900 .
C233 H23G 0.9788 .
C233 H23H 0.9811 .
C234 H23G 1.0470 .
C234 H23I 0.9800 .
C234 H23J 0.9800 .
C234 H23K 0.9800 .
C235 H23L 0.9800 .
C235 H23M 0.9800 .
C235 H23N 0.9800 .
C241 C242 1.512(4) .
C241 H24A 0.9900 .
C241 H24B 0.9900 .
C242 C243 1.541(4) .
C242 H24C 0.9900 .
C242 H24D 0.9900 .
C243 C244 1.520(5) .
C243 H24E 0.9900 .
C243 H24F 0.9900 .
C244 H24G 0.9800 .
C244 H24H 0.9800 .
C244 H24I 0.9800 .
