#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:28:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179503 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340001.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_4340001
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), 2(C2 H3 N)'
_chemical_formula_sum            'C68 H150 Bi2 Cl6 Mo8 N6 O26'
_chemical_formula_weight         2866.12
_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                 102.184(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1078(3)
_cell_length_b                   16.8850(3)
_cell_length_c                   19.3604(3)
_cell_measurement_reflns_used    14847
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.6830
_cell_measurement_theta_min      3.8250
_cell_volume                     5147.04(16)
_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 10.3546
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22877
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.87
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    16.242
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_correction_T_min  0.063
_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    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.3274
_exptl_crystal_size_mid          0.2200
_exptl_crystal_size_min          0.0953
_refine_diff_density_max         1.022
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.000290(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+3.4285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                8998
_reflns_number_total             10020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500710t_si_001.cif
_cod_data_source_block           compound_1*2MeCN
_cod_depositor_comments
'Adding full bibliography for 4340001--4340007.cif.'
_cod_original_cell_volume        5147.03(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340001
#BEGIN Tags that were not found in dictionaries:
_chemical_melting_structural     '(Bu4 N)4 [Mo8 O26 (Bi Cl3)2] * 2(C2 H3 N)'
#END Tags that were not found in dictionaries
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
Bi1 Bi 0.093867(9) 0.245842(9) 0.414856(8) 0.01732(6) Uani 1 1 d .
Mo4 Mo 0.105476(17) 0.482043(18) 0.492634(15) 0.01215(7) Uani 1 1 d .
Mo3 Mo 0.015715(18) 0.355571(18) 0.577218(15) 0.01349(8) Uani 1 1 d .
Mo2 Mo 0.042358(18) 0.539660(18) 0.647137(15) 0.01373(8) Uani 1 1 d .
Mo1 Mo 0.134178(18) 0.668358(18) 0.562728(16) 0.01481(8) Uani 1 1 d .
Cl3 Cl 0.25433(6) 0.22560(6) 0.44629(5) 0.02305(19) Uani 1 1 d .
Cl2 Cl 0.07295(7) 0.18973(8) 0.29100(6) 0.0397(3) Uani 1 1 d .
Cl1 Cl 0.07449(8) 0.11278(7) 0.46365(7) 0.0380(3) Uani 1 1 d .
O13 O -0.09409(16) 0.31844(16) 0.53770(14) 0.0167(5) Uani 1 1 d .
O12 O 0.15898(16) 0.40696(16) 0.46353(14) 0.0176(5) Uani 1 1 d .
O11 O 0.06688(18) 0.73703(17) 0.58902(15) 0.0198(6) Uani 1 1 d .
O10 O 0.10041(15) 0.44438(15) 0.58703(13) 0.0135(5) Uani 1 1 d .
O9 O 0.07744(17) 0.28900(16) 0.54286(14) 0.0182(6) Uani 1 1 d .
O8 O 0.14187(16) 0.59753(17) 0.64116(14) 0.0180(6) Uani 1 1 d .
O7 O -0.02197(17) 0.61412(17) 0.66574(14) 0.0192(6) Uani 1 1 d .
O6 O 0.05196(16) 0.53125(15) 0.40245(13) 0.0138(5) Uani 1 1 d .
O5 O 0.17974(16) 0.55773(16) 0.51962(13) 0.0159(5) Uani 1 1 d .
O4 O -0.01604(15) 0.42551(15) 0.47250(12) 0.0122(5) Uani 1 1 d .
O3 O 0.07439(17) 0.49059(17) 0.72431(14) 0.0202(6) Uani 1 1 d .
O2 O 0.02663(17) 0.32929(16) 0.66333(14) 0.0180(6) Uani 1 1 d .
O1 O 0.23036(17) 0.71234(18) 0.57872(15) 0.0218(6) Uani 1 1 d .
N2 N 0.2930(2) 0.2635(2) 0.69167(17) 0.0175(7) Uani 1 1 d .
N1 N -0.1899(2) 0.4285(2) 0.75571(17) 0.0178(7) Uani 1 1 d .
C30 C 0.3100(3) 0.3110(3) 0.7603(2) 0.0229(9) Uani 1 1 d .
H30A H 0.3075 0.2746 0.7998 0.028 Uiso 1 1 calc R
H30B H 0.3684 0.3325 0.7682 0.028 Uiso 1 1 calc R
C19 C -0.2230(3) 0.4371(3) 0.8229(2) 0.0205(8) Uani 1 1 d .
H19A H -0.2849 0.4474 0.8098 0.025 Uiso 1 1 calc R
H19B H -0.2150 0.3860 0.8486 0.025 Uiso 1 1 calc R
C20 C -0.2374(3) 0.3593(2) 0.7154(2) 0.0208(8) Uani 1 1 d .
H20A H -0.2989 0.3717 0.7049 0.025 Uiso 1 1 calc R
H20B H -0.2288 0.3121 0.7464 0.025 Uiso 1 1 calc R
C21 C 0.3646(2) 0.2042(3) 0.6983(2) 0.0218(9) Uani 1 1 d .
H21A H 0.3675 0.1735 0.7423 0.026 Uiso 1 1 calc R
H21B H 0.4187 0.2336 0.7031 0.026 Uiso 1 1 calc R
C22 C -0.0947(2) 0.4142(3) 0.7715(2) 0.0213(8) Uani 1 1 d .
H22A H -0.0767 0.4066 0.7262 0.026 Uiso 1 1 calc R
H22B H -0.0661 0.4624 0.7940 0.026 Uiso 1 1 calc R
C24 C -0.2040(3) 0.5041(2) 0.7127(2) 0.0203(8) Uani 1 1 d .
H24A H -0.1766 0.4982 0.6717 0.024 Uiso 1 1 calc R
H24B H -0.1749 0.5479 0.7421 0.024 Uiso 1 1 calc R
C25 C 0.2895(3) 0.3180(2) 0.6288(2) 0.0197(8) Uani 1 1 d .
H25A H 0.2730 0.2863 0.5850 0.024 Uiso 1 1 calc R
H25B H 0.2443 0.3578 0.6286 0.024 Uiso 1 1 calc R
C26 C -0.2966(2) 0.5275(2) 0.6852(2) 0.0219(8) Uani 1 1 d .
H26A H -0.3246 0.4882 0.6499 0.026 Uiso 1 1 calc R
H26B H -0.3268 0.5281 0.7247 0.026 Uiso 1 1 calc R
C27 C 0.3547(3) 0.4255(3) 0.5702(2) 0.0261(9) Uani 1 1 d .
H27A H 0.3273 0.4015 0.5244 0.031 Uiso 1 1 calc R
H27B H 0.3150 0.4651 0.5828 0.031 Uiso 1 1 calc R
C28 C 0.3716(3) 0.3611(3) 0.6270(2) 0.0232(9) Uani 1 1 d .
H28A H 0.4141 0.3231 0.6164 0.028 Uiso 1 1 calc R
H28B H 0.3946 0.3853 0.6737 0.028 Uiso 1 1 calc R
C29 C -0.3915(3) 0.6356(3) 0.6222(3) 0.0300(10) Uani 1 1 d .
H29A H -0.3914 0.6888 0.6021 0.045 Uiso 1 1 calc R
H29B H -0.4230 0.6363 0.6604 0.045 Uiso 1 1 calc R
H29C H -0.4188 0.5985 0.5854 0.045 Uiso 1 1 calc R
C31 C 0.2075(2) 0.2221(3) 0.6806(2) 0.0209(8) Uani 1 1 d .
H31A H 0.1993 0.1918 0.6359 0.025 Uiso 1 1 calc R
H31B H 0.1627 0.2631 0.6745 0.025 Uiso 1 1 calc R
C32 C 0.0326(3) 0.3449(3) 0.8406(2) 0.0276(10) Uani 1 1 d .
H32A H 0.0567 0.3380 0.7979 0.033 Uiso 1 1 calc R
H32B H 0.0514 0.3970 0.8615 0.033 Uiso 1 1 calc R
C33 C -0.3009(3) 0.6093(3) 0.6514(2) 0.0262(9) Uani 1 1 d .
H33A H -0.2728 0.6481 0.6871 0.031 Uiso 1 1 calc R
H33B H -0.2694 0.6084 0.6127 0.031 Uiso 1 1 calc R
C34 C 0.2487(3) 0.3792(3) 0.7622(2) 0.0300(10) Uani 1 1 d .
H34A H 0.1899 0.3608 0.7437 0.036 Uiso 1 1 calc R
H34B H 0.2608 0.4223 0.7310 0.036 Uiso 1 1 calc R
C36 C 0.1041(3) 0.1345(3) 0.7217(3) 0.0321(10) Uani 1 1 d .
H36A H 0.0639 0.1794 0.7182 0.038 Uiso 1 1 calc R
H36B H 0.0937 0.1075 0.6753 0.038 Uiso 1 1 calc R
C37 C -0.2117(3) 0.3385(3) 0.6464(2) 0.0242(9) Uani 1 1 d .
H37A H -0.1556 0.3119 0.6568 0.029 Uiso 1 1 calc R
H37B H -0.2064 0.3876 0.6198 0.029 Uiso 1 1 calc R
C38 C -0.1828(3) 0.5013(3) 0.8726(2) 0.0260(9) Uani 1 1 d .
H38A H -0.1985 0.5536 0.8507 0.031 Uiso 1 1 calc R
H38B H -0.1202 0.4962 0.8813 0.031 Uiso 1 1 calc R
C39 C 0.0669(3) 0.2799(3) 0.8937(3) 0.0363(11) Uani 1 1 d .
H39A H 0.1291 0.2816 0.9047 0.054 Uiso 1 1 calc R
H39B H 0.0477 0.2282 0.8735 0.054 Uiso 1 1 calc R
H39C H 0.0458 0.2883 0.9371 0.054 Uiso 1 1 calc R
C40 C 0.3573(3) 0.1464(3) 0.6371(3) 0.0362(11) Uani 1 1 d .
H40A H 0.3363 0.1747 0.5920 0.043 Uiso 1 1 calc R
H40B H 0.3159 0.1044 0.6416 0.043 Uiso 1 1 calc R
C3 C 0.1947(3) 0.1661(3) 0.7389(2) 0.0262(9) Uani 1 1 d .
H3A H 0.2051 0.1945 0.7846 0.031 Uiso 1 1 calc R
H3B H 0.2354 0.1216 0.7429 0.031 Uiso 1 1 calc R
C4 C -0.0641(3) 0.3440(3) 0.8189(2) 0.0276(10) Uani 1 1 d .
H4A H -0.0832 0.2941 0.7935 0.033 Uiso 1 1 calc R
H4B H -0.0888 0.3463 0.8616 0.033 Uiso 1 1 calc R
C5 C -0.2113(3) 0.4962(3) 0.9426(2) 0.0328(11) Uani 1 1 d .
H5A H -0.2741 0.4982 0.9335 0.039 Uiso 1 1 calc R
H5B H -0.1930 0.4448 0.9655 0.039 Uiso 1 1 calc R
C6 C 0.2561(4) 0.4115(3) 0.8374(3) 0.0378(12) Uani 1 1 d .
H6A H 0.2135 0.4540 0.8362 0.045 Uiso 1 1 calc R
H6B H 0.2422 0.3685 0.8678 0.045 Uiso 1 1 calc R
C7 C -0.2773(3) 0.2838(3) 0.6013(2) 0.0302(10) Uani 1 1 d .
H7A H -0.2523 0.2594 0.5639 0.036 Uiso 1 1 calc R
H7B H -0.2919 0.2406 0.6313 0.036 Uiso 1 1 calc R
C8 C 0.4365(3) 0.4668(3) 0.5626(3) 0.0338(11) Uani 1 1 d .
H8A H 0.4228 0.5110 0.5293 0.051 Uiso 1 1 calc R
H8B H 0.4731 0.4290 0.5448 0.051 Uiso 1 1 calc R
H8C H 0.4660 0.4869 0.6087 0.051 Uiso 1 1 calc R
C9 C -0.1749(4) 0.5632(3) 0.9924(3) 0.0442(13) Uani 1 1 d .
H9A H -0.1931 0.5569 1.0373 0.066 Uiso 1 1 calc R
H9B H -0.1955 0.6141 0.9710 0.066 Uiso 1 1 calc R
H9C H -0.1128 0.5619 1.0010 0.066 Uiso 1 1 calc R
C10 C 0.0881(3) 0.0768(3) 0.7777(3) 0.0401(12) Uani 1 1 d .
H10A H 0.0289 0.0591 0.7660 0.060 Uiso 1 1 calc R
H10B H 0.0993 0.1032 0.8239 0.060 Uiso 1 1 calc R
H10C H 0.1259 0.0310 0.7795 0.060 Uiso 1 1 calc R
C12 C 0.4439(3) 0.1088(3) 0.6364(3) 0.0409(13) Uani 1 1 d .
H12A H 0.4696 0.0899 0.6846 0.049 Uiso 1 1 calc R
H12B H 0.4353 0.0622 0.6047 0.049 Uiso 1 1 calc R
C15 C -0.3577(4) 0.3281(4) 0.5675(3) 0.0511(15) Uani 1 1 d .
H15A H -0.3971 0.2917 0.5375 0.077 Uiso 1 1 calc R
H15B H -0.3434 0.3716 0.5386 0.077 Uiso 1 1 calc R
H15C H -0.3846 0.3494 0.6044 0.077 Uiso 1 1 calc R
C17 C 0.3405(4) 0.4432(4) 0.8694(3) 0.0493(14) Uani 1 1 d .
H17A H 0.3374 0.4723 0.9126 0.074 Uiso 1 1 calc R
H17B H 0.3593 0.4790 0.8360 0.074 Uiso 1 1 calc R
H17C H 0.3810 0.3994 0.8810 0.074 Uiso 1 1 calc R
C14 C 0.5052(4) 0.1652(4) 0.6123(4) 0.0602(19) Uani 1 1 d .
H14A H 0.5553 0.1358 0.6054 0.090 Uiso 1 1 calc R
H14B H 0.5227 0.2061 0.6483 0.090 Uiso 1 1 calc R
H14C H 0.4773 0.1901 0.5678 0.090 Uiso 1 1 calc R
C1S C -0.1137(3) 0.1300(3) 0.6303(3) 0.0389(12) Uani 1 1 d .
N1S N -0.1365(4) 0.1385(4) 0.6814(3) 0.0609(15) Uani 1 1 d .
C2S C -0.0829(4) 0.1217(3) 0.5648(3) 0.0433(13) Uani 1 1 d .
H2S1 H -0.0359 0.1588 0.5652 0.065 Uiso 1 1 calc R
H2S2 H -0.1291 0.1334 0.5243 0.065 Uiso 1 1 calc R
H2S3 H -0.0629 0.0674 0.5608 0.065 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 '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
-9 0 9 0.0476 -9.0000 -0.0000 9.0000 0.7252 0.7117 0.0923
9 0 -9 0.0476 9.0000 0.0000 -9.0000 -0.7252 -0.7117 -0.0923
0 -1 -1 0.0921 -0.0000 -1.0000 -1.0000 -0.0808 0.0078 0.0915
0 1 1 0.1001 0.0000 1.0000 1.0000 0.0808 -0.0078 -0.0915
-1 1 0 0.1246 -1.0000 1.0000 -0.0000 0.0027 0.1076 -0.0795
8 -1 6 0.1033 8.0000 -1.0000 6.0000 0.4647 -0.8971 -0.0038
2 7 -10 0.1131 2.0000 7.0000 -10.0000 -0.7859 0.0595 -0.6477
-7 -7 6 0.0987 -7.0000 -7.0000 6.0000 0.4747 0.4993 0.7069
-6 0 -8 0.1399 -6.0000 -0.0000 -8.0000 -0.6273 0.7286 0.0739
-7 -8 -1 0.0804 -7.0000 -8.0000 -1.0000 -0.0821 0.6160 0.8037
5 -9 -5 0.1410 5.0000 -9.0000 -5.0000 -0.4158 -0.4885 0.7642
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
Cl1 Bi1 Cl2 91.11(5) . .
Cl1 Bi1 Cl3 89.45(4) . .
Cl2 Bi1 Cl3 95.82(3) . .
Cl1 Bi1 O11 84.66(7) . 3_566
Cl2 Bi1 O11 94.70(7) . 3_566
Cl3 Bi1 O11 168.04(7) . 3_566
Cl1 Bi1 O9 81.23(7) . .
Cl2 Bi1 O9 165.58(7) . .
Cl3 Bi1 O9 96.31(6) . .
O11 Bi1 O9 72.54(8) 3_566 .
O12 Mo4 O5 106.35(13) . .
O12 Mo4 O10 101.08(12) . .
O5 Mo4 O10 96.84(11) . .
O12 Mo4 O6 100.35(12) . .
O5 Mo4 O6 95.77(11) . .
O10 Mo4 O6 150.89(10) . .
O12 Mo4 O4 96.63(11) . .
O5 Mo4 O4 157.01(11) . .
O10 Mo4 O4 78.92(10) . .
O6 Mo4 O4 79.24(10) . .
O12 Mo4 O4 172.29(11) . 3_566
O5 Mo4 O4 81.33(10) . 3_566
O10 Mo4 O4 78.20(9) . 3_566
O6 Mo4 O4 77.92(9) . 3_566
O4 Mo4 O4 75.68(10) . 3_566
O12 Mo4 Mo3 89.27(9) . .
O5 Mo4 Mo3 133.20(8) . .
O10 Mo4 Mo3 36.37(7) . .
O6 Mo4 Mo3 125.07(8) . .
O4 Mo4 Mo3 45.85(6) . .
O4 Mo4 Mo3 85.70(6) 3_566 .
O2 Mo3 O9 105.05(13) . .
O2 Mo3 O13 101.88(12) . .
O9 Mo3 O13 101.26(12) . .
O2 Mo3 O10 100.06(12) . .
O9 Mo3 O10 95.03(12) . .
O13 Mo3 O10 148.10(11) . .
O2 Mo3 O6 90.21(11) . 3_566
O9 Mo3 O6 161.91(11) . 3_566
O13 Mo3 O6 84.64(10) . 3_566
O10 Mo3 O6 72.38(9) . 3_566
O2 Mo3 O4 162.51(11) . .
O9 Mo3 O4 91.92(11) . .
O13 Mo3 O4 78.36(10) . .
O10 Mo3 O4 73.82(9) . .
O6 Mo3 O4 72.35(9) 3_566 .
O2 Mo3 Mo4 135.18(9) . .
O9 Mo3 Mo4 83.03(9) . .
O13 Mo3 Mo4 119.99(8) . .
O10 Mo3 Mo4 35.20(7) . .
O6 Mo3 Mo4 79.26(6) 3_566 .
O4 Mo3 Mo4 41.65(6) . .
O3 Mo2 O7 105.00(13) . .
O3 Mo2 O8 101.63(12) . .
O7 Mo2 O8 100.98(13) . .
O3 Mo2 O6 100.89(12) . 3_566
O7 Mo2 O6 96.18(12) . 3_566
O8 Mo2 O6 146.94(10) . 3_566
O3 Mo2 O10 91.35(11) . .
O7 Mo2 O10 161.51(11) . .
O8 Mo2 O10 83.72(10) . .
O6 Mo2 O10 71.86(9) 3_566 .
O3 Mo2 O4 162.83(11) . 3_566
O7 Mo2 O4 91.85(11) . 3_566
O8 Mo2 O4 77.85(10) . 3_566
O6 Mo2 O4 73.53(9) 3_566 3_566
O10 Mo2 O4 71.50(9) . 3_566
O1 Mo1 O11 104.98(14) . .
O1 Mo1 O8 103.07(13) . .
O11 Mo1 O8 97.15(12) . .
O1 Mo1 O13 103.49(12) . 3_566
O11 Mo1 O13 96.99(12) . 3_566
O8 Mo1 O13 145.40(11) . 3_566
O1 Mo1 O5 94.32(12) . .
O11 Mo1 O5 160.70(12) . .
O8 Mo1 O5 78.62(10) . .
O13 Mo1 O5 77.66(10) 3_566 .
O1 Mo1 O4 164.04(12) . 3_566
O11 Mo1 O4 90.98(11) . 3_566
O8 Mo1 O4 74.60(10) . 3_566
O13 Mo1 O4 73.74(10) 3_566 3_566
O5 Mo1 O4 69.72(9) . 3_566
Mo3 O13 Mo1 117.25(13) . 3_566
Mo1 O11 Bi1 138.46(14) . 3_566
Mo4 O10 Mo3 108.43(11) . .
Mo4 O10 Mo2 110.36(11) . .
Mo3 O10 Mo2 103.28(10) . .
Mo3 O9 Bi1 136.02(13) . .
Mo2 O8 Mo1 117.04(13) . .
Mo4 O6 Mo2 108.57(12) . 3_566
Mo4 O6 Mo3 109.78(11) . 3_566
Mo2 O6 Mo3 103.96(10) 3_566 3_566
Mo4 O5 Mo1 117.64(13) . .
Mo4 O4 Mo3 92.50(9) . .
Mo4 O4 Mo4 104.32(10) . 3_566
Mo3 O4 Mo4 97.16(9) . 3_566
Mo4 O4 Mo2 92.06(9) . 3_566
Mo3 O4 Mo2 163.37(12) . 3_566
Mo4 O4 Mo2 97.18(9) 3_566 3_566
Mo4 O4 Mo1 164.37(12) . 3_566
Mo3 O4 Mo1 85.93(8) . 3_566
Mo4 O4 Mo1 91.30(8) 3_566 3_566
Mo2 O4 Mo1 85.39(8) 3_566 3_566
C21 N2 C25 111.6(3) . .
C21 N2 C31 111.1(3) . .
C25 N2 C31 106.6(3) . .
C21 N2 C30 106.3(3) . .
C25 N2 C30 110.5(3) . .
C31 N2 C30 110.9(3) . .
C19 N1 C24 110.7(3) . .
C19 N1 C22 111.4(3) . .
C24 N1 C22 105.8(3) . .
C19 N1 C20 106.6(3) . .
C24 N1 C20 111.4(3) . .
C22 N1 C20 111.1(3) . .
C34 C30 N2 114.8(3) . .
C34 C30 H30A 108.6 . .
N2 C30 H30A 108.6 . .
C34 C30 H30B 108.6 . .
N2 C30 H30B 108.6 . .
H30A C30 H30B 107.5 . .
C38 C19 N1 115.9(3) . .
C38 C19 H19A 108.3 . .
N1 C19 H19A 108.3 . .
C38 C19 H19B 108.3 . .
N1 C19 H19B 108.3 . .
H19A C19 H19B 107.4 . .
N1 C20 C37 115.4(3) . .
N1 C20 H20A 108.4 . .
C37 C20 H20A 108.4 . .
N1 C20 H20B 108.4 . .
C37 C20 H20B 108.4 . .
H20A C20 H20B 107.5 . .
N2 C21 C40 115.3(3) . .
N2 C21 H21A 108.4 . .
C40 C21 H21A 108.4 . .
N2 C21 H21B 108.4 . .
C40 C21 H21B 108.4 . .
H21A C21 H21B 107.5 . .
C4 C22 N1 115.6(3) . .
C4 C22 H22A 108.4 . .
N1 C22 H22A 108.4 . .
C4 C22 H22B 108.4 . .
N1 C22 H22B 108.4 . .
H22A C22 H22B 107.4 . .
N1 C24 C26 115.6(3) . .
N1 C24 H24A 108.4 . .
C26 C24 H24A 108.4 . .
N1 C24 H24B 108.4 . .
C26 C24 H24B 108.4 . .
H24A C24 H24B 107.5 . .
C28 C25 N2 115.1(3) . .
C28 C25 H25A 108.5 . .
N2 C25 H25A 108.5 . .
C28 C25 H25B 108.5 . .
N2 C25 H25B 108.5 . .
H25A C25 H25B 107.5 . .
C33 C26 C24 109.7(3) . .
C33 C26 H26A 109.7 . .
C24 C26 H26A 109.7 . .
C33 C26 H26B 109.7 . .
C24 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C8 C27 C28 111.6(4) . .
C8 C27 H27A 109.3 . .
C28 C27 H27A 109.3 . .
C8 C27 H27B 109.3 . .
C28 C27 H27B 109.3 . .
H27A C27 H27B 108.0 . .
C25 C28 C27 109.5(3) . .
C25 C28 H28A 109.8 . .
C27 C28 H28A 109.8 . .
C25 C28 H28B 109.8 . .
C27 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
C33 C29 H29A 109.5 . .
C33 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C33 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N2 C31 C3 116.3(3) . .
N2 C31 H31A 108.2 . .
C3 C31 H31A 108.2 . .
N2 C31 H31B 108.2 . .
C3 C31 H31B 108.2 . .
H31A C31 H31B 107.4 . .
C39 C32 C4 112.4(4) . .
C39 C32 H32A 109.1 . .
C4 C32 H32A 109.1 . .
C39 C32 H32B 109.1 . .
C4 C32 H32B 109.1 . .
H32A C32 H32B 107.9 . .
C29 C33 C26 112.2(4) . .
C29 C33 H33A 109.2 . .
C26 C33 H33A 109.2 . .
C29 C33 H33B 109.2 . .
C26 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C30 C34 C6 111.8(4) . .
C30 C34 H34A 109.3 . .
C6 C34 H34A 109.3 . .
C30 C34 H34B 109.3 . .
C6 C34 H34B 109.3 . .
H34A C34 H34B 107.9 . .
C10 C36 C3 111.5(4) . .
C10 C36 H36A 109.3 . .
C3 C36 H36A 109.3 . .
C10 C36 H36B 109.3 . .
C3 C36 H36B 109.3 . .
H36A C36 H36B 108.0 . .
C20 C37 C7 110.9(3) . .
C20 C37 H37A 109.5 . .
C7 C37 H37A 109.5 . .
C20 C37 H37B 109.5 . .
C7 C37 H37B 109.5 . .
H37A C37 H37B 108.0 . .
C19 C38 C5 111.0(4) . .
C19 C38 H38A 109.4 . .
C5 C38 H38A 109.4 . .
C19 C38 H38B 109.4 . .
C5 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
C32 C39 H39A 109.5 . .
C32 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C32 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C21 C40 C12 110.6(4) . .
C21 C40 H40A 109.5 . .
C12 C40 H40A 109.5 . .
C21 C40 H40B 109.5 . .
C12 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
C31 C3 C36 109.3(3) . .
C31 C3 H3A 109.8 . .
C36 C3 H3A 109.8 . .
C31 C3 H3B 109.8 . .
C36 C3 H3B 109.8 . .
H3A C3 H3B 108.3 . .
C22 C4 C32 109.9(4) . .
C22 C4 H4A 109.7 . .
C32 C4 H4A 109.7 . .
C22 C4 H4B 109.7 . .
C32 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C9 C5 C38 111.9(4) . .
C9 C5 H5A 109.2 . .
C38 C5 H5A 109.2 . .
C9 C5 H5B 109.2 . .
C38 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C17 C6 C34 114.2(4) . .
C17 C6 H6A 108.7 . .
C34 C6 H6A 108.7 . .
C17 C6 H6B 108.7 . .
C34 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
C15 C7 C37 111.9(4) . .
C15 C7 H7A 109.2 . .
C37 C7 H7A 109.2 . .
C15 C7 H7B 109.2 . .
C37 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
C27 C8 H8A 109.5 . .
C27 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C27 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C36 C10 H10A 109.5 . .
C36 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C36 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C14 C12 C40 113.3(4) . .
C14 C12 H12A 108.9 . .
C40 C12 H12A 108.9 . .
C14 C12 H12B 108.9 . .
C40 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C7 C15 H15A 109.5 . .
C7 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C7 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C6 C17 H17A 109.5 . .
C6 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C6 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1S C1S C2S 178.0(7) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Cl1 2.4823(11) .
Bi1 Cl2 2.5338(11) .
Bi1 Cl3 2.5504(9) .
Bi1 O11 2.591(3) 3_566
Bi1 O9 2.649(3) .
Mo4 O12 1.695(3) .
Mo4 O5 1.753(3) .
Mo4 O10 1.953(2) .
Mo4 O6 1.961(2) .
Mo4 O4 2.138(2) .
Mo4 O4 2.319(2) 3_566
Mo4 Mo3 3.2143(4) .
Mo3 O2 1.698(3) .
Mo3 O9 1.724(3) .
Mo3 O13 1.880(3) .
Mo3 O10 2.009(3) .
Mo3 O6 2.275(3) 3_566
Mo3 O4 2.308(2) .
Mo2 O3 1.691(3) .
Mo2 O7 1.715(3) .
Mo2 O8 1.901(3) .
Mo2 O6 2.012(3) 3_566
Mo2 O10 2.297(2) .
Mo2 O4 2.340(2) 3_566
Mo1 O1 1.687(3) .
Mo1 O11 1.735(3) .
Mo1 O8 1.916(3) .
Mo1 O13 1.928(3) 3_566
Mo1 O5 2.232(3) .
Mo1 O4 2.460(2) 3_566
O13 Mo1 1.928(3) 3_566
O11 Bi1 2.591(3) 3_566
O6 Mo2 2.012(3) 3_566
O6 Mo3 2.275(3) 3_566
O4 Mo4 2.319(2) 3_566
O4 Mo2 2.340(2) 3_566
O4 Mo1 2.460(2) 3_566
N2 C21 1.513(5) .
N2 C25 1.518(5) .
N2 C31 1.518(5) .
N2 C30 1.525(5) .
N1 C19 1.514(5) .
N1 C24 1.515(5) .
N1 C22 1.518(5) .
N1 C20 1.519(5) .
C30 C34 1.523(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C19 C38 1.502(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C37 1.521(5) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C40 1.520(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C4 1.517(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C24 C26 1.526(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C28 1.516(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C33 1.523(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C8 1.525(6) .
C27 C28 1.529(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C33 1.517(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C31 C3 1.520(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C39 1.525(6) .
C32 C4 1.526(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C6 1.536(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C36 C10 1.521(6) .
C36 C3 1.522(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C7 1.531(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C5 1.523(6) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C12 1.535(6) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C9 1.522(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C17 1.470(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C15 1.519(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C12 C14 1.513(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C1S N1S 1.134(7) .
C1S C2S 1.463(7) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
