#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:28:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179503 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340004.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_4340004
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 Br6 Mo8 O26, 4(C16 H36 N)'
_chemical_formula_structural     '(Bu4 N)4[Mo8 O26 (Bi Br3)2]'
_chemical_formula_sum            'C64 H144 Bi2 Br6 Mo8 N4 O26'
_chemical_formula_weight         3050.77
_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                 99.593(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7271(3)
_cell_length_b                   17.0654(3)
_cell_length_c                   18.8408(3)
_cell_measurement_reflns_used    5714
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.6510
_cell_measurement_theta_min      3.2340
_cell_volume                     4985.96(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 15.9702
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20390
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    6.953
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.612
_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    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.1070
_exptl_crystal_size_mid          0.0826
_exptl_crystal_size_min          0.0565
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.670
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         11298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.670
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                6676
_reflns_number_total             11298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500710t_si_001.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 4340001--4340007.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340004
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 0.077213(13) 0.738030(11) 0.921623(10) 0.01781(5) Uani 1 1 d . . .
Br1 Br 0.25039(4) 0.71504(3) 0.94283(3) 0.02860(15) Uani 1 1 d . . .
Br2 Br 0.05476(4) 0.60597(3) 0.98649(3) 0.03675(17) Uani 1 1 d . . .
Br3 Br 0.04838(4) 0.66819(3) 0.79117(3) 0.03191(16) Uani 1 1 d . . .
Mo1 Mo -0.14718(3) 0.83731(2) 0.94916(2) 0.01588(11) Uani 1 1 d . . .
Mo2 Mo 0.00892(3) 0.86146(2) 1.08519(2) 0.01454(11) Uani 1 1 d . . .
Mo3 Mo 0.10542(3) 0.97592(2) 0.98813(2) 0.01341(11) Uani 1 1 d . . .
Mo4 Mo -0.04795(3) 0.95411(2) 0.85262(2) 0.01517(11) Uani 1 1 d . . .
O1 O -0.2470(2) 0.79861(17) 0.93932(16) 0.0214(9) Uani 1 1 d . . .
O2 O 0.0202(2) 0.84003(16) 1.17416(15) 0.0192(9) Uani 1 1 d . . .
O3 O 0.1551(2) 0.89750(16) 0.95779(15) 0.0165(8) Uani 1 1 d . . .
O4 O -0.0790(2) 1.00014(16) 0.77304(15) 0.0205(9) Uani 1 1 d . . .
O5 O 0.0688(2) 0.79105(16) 1.04943(14) 0.0159(8) Uani 1 1 d . . .
O6 O -0.0834(2) 0.76325(16) 0.92181(14) 0.0185(9) Uani 1 1 d . . .
O7 O 0.0128(2) 0.87607(16) 0.83340(15) 0.0202(9) Uani 1 1 d . . .
O10 O -0.02078(19) 0.92619(15) 0.97522(14) 0.0126(8) Uani 1 1 d . . .
O11 O -0.1044(2) 0.82798(16) 1.05095(15) 0.0155(8) Uani 1 1 d . . .
O12 O 0.18514(19) 1.04793(16) 1.00837(15) 0.0148(8) Uani 1 1 d . . .
O13 O -0.1516(2) 0.90259(16) 0.86592(15) 0.0167(9) Uani 1 1 d . . .
O14 O 0.05234(19) 1.02220(16) 0.89535(14) 0.0128(8) Uani 1 1 d . . .
O15 O 0.09982(19) 0.94513(16) 1.08690(14) 0.0125(8) Uani 1 1 d . . .
N1 N 0.2802(3) 0.7589(2) 1.19753(19) 0.0176(10) Uani 1 1 d . . .
N2 N 0.2989(3) 0.5476(2) 0.7696(2) 0.0223(11) Uani 1 1 d . . .
C111 C 0.2782(3) 0.8169(3) 1.1361(2) 0.0182(13) Uani 1 1 d . . .
H11A H 0.2366 0.8589 1.1423 0.022 Uiso 1 1 calc R . .
H11B H 0.2558 0.7894 1.0905 0.022 Uiso 1 1 calc R . .
C112 C 0.3635(3) 0.8548(3) 1.1287(2) 0.0215(14) Uani 1 1 d . . .
H11C H 0.3903 0.8774 1.1755 0.026 Uiso 1 1 calc R . .
H11D H 0.4032 0.8147 1.1148 0.026 Uiso 1 1 calc R . .
C113 C 0.3498(3) 0.9186(3) 1.0722(2) 0.0271(15) Uani 1 1 d . . .
H11E H 0.3156 0.9614 1.0891 0.033 Uiso 1 1 calc R . .
H11F H 0.3160 0.8971 1.0274 0.033 Uiso 1 1 calc R . .
C114 C 0.4338(4) 0.9522(3) 1.0556(3) 0.0381(17) Uani 1 1 d . . .
H11G H 0.4212 0.9945 1.0202 0.057 Uiso 1 1 calc R . .
H11H H 0.4664 0.9108 1.0359 0.057 Uiso 1 1 calc R . .
H11I H 0.4680 0.9729 1.0998 0.057 Uiso 1 1 calc R . .
C121 C 0.2972(3) 0.8020(3) 1.2694(2) 0.0231(14) Uani 1 1 d . . .
H12A H 0.3024 0.7624 1.3083 0.028 Uiso 1 1 calc R . .
H12B H 0.3537 0.8286 1.2733 0.028 Uiso 1 1 calc R . .
C122 C 0.2318(4) 0.8619(3) 1.2834(3) 0.0381(17) Uani 1 1 d . . .
H12C H 0.1749 0.8362 1.2805 0.046 Uiso 1 1 calc R . .
H12D H 0.2266 0.9027 1.2456 0.046 Uiso 1 1 calc R . .
C123 C 0.2561(4) 0.9003(3) 1.3568(3) 0.0469(19) Uani 1 1 d . . .
H12E H 0.2053 0.9293 1.3677 0.056 Uiso 1 1 calc R . .
H12F H 0.2693 0.8585 1.3934 0.056 Uiso 1 1 calc R . .
C124 C 0.3274(4) 0.9528(4) 1.3643(3) 0.069(2) Uani 1 1 d . . .
H12G H 0.3368 0.9755 1.4127 0.103 Uiso 1 1 calc R . .
H12H H 0.3154 0.9947 1.3285 0.103 Uiso 1 1 calc R . .
H12I H 0.3792 0.9242 1.3567 0.103 Uiso 1 1 calc R . .
C131 C 0.3520(3) 0.7006(3) 1.1986(2) 0.0203(13) Uani 1 1 d . . .
H13A H 0.3522 0.6654 1.2403 0.024 Uiso 1 1 calc R . .
H13B H 0.4075 0.7294 1.2062 0.024 Uiso 1 1 calc R . .
C132 C 0.3476(4) 0.6509(3) 1.1316(3) 0.0334(16) Uani 1 1 d . . .
H13C H 0.3279 0.6836 1.0886 0.040 Uiso 1 1 calc R . .
H13D H 0.3050 0.6084 1.1326 0.040 Uiso 1 1 calc R . .
C133 C 0.4356(4) 0.6151(3) 1.1259(3) 0.0408(17) Uani 1 1 d . . .
H13E H 0.4784 0.6578 1.1265 0.049 Uiso 1 1 calc R . .
H13F H 0.4544 0.5814 1.1684 0.049 Uiso 1 1 calc R . .
C134 C 0.4336(4) 0.5683(3) 1.0600(3) 0.067(2) Uiso 1 1 d . . .
H13G H 0.4916 0.5482 1.0579 0.100 Uiso 1 1 calc R . .
H13H H 0.4142 0.6012 1.0177 0.100 Uiso 1 1 calc R . .
H13I H 0.3937 0.5242 1.0604 0.100 Uiso 1 1 calc R . .
C141 C 0.1930(3) 0.7192(3) 1.1869(2) 0.0201(13) Uani 1 1 d . . .
H14A H 0.1483 0.7605 1.1839 0.024 Uiso 1 1 calc R . .
H14B H 0.1847 0.6921 1.1399 0.024 Uiso 1 1 calc R . .
C142 C 0.1766(3) 0.6606(3) 1.2434(3) 0.0265(15) Uani 1 1 d . . .
H14C H 0.2189 0.6173 1.2460 0.032 Uiso 1 1 calc R . .
H14D H 0.1839 0.6864 1.2911 0.032 Uiso 1 1 calc R . .
C143 C 0.0866(3) 0.6282(3) 1.2249(3) 0.0339(16) Uani 1 1 d . . .
H14E H 0.0784 0.6055 1.1759 0.041 Uiso 1 1 calc R . .
H14F H 0.0445 0.6714 1.2248 0.041 Uiso 1 1 calc R . .
C144 C 0.0692(4) 0.5651(3) 1.2785(3) 0.0474(19) Uani 1 1 d . . .
H14G H 0.0098 0.5462 1.2654 0.071 Uiso 1 1 calc R . .
H14H H 0.0773 0.5874 1.3271 0.071 Uiso 1 1 calc R . .
H14I H 0.1093 0.5214 1.2773 0.071 Uiso 1 1 calc R . .
C211 C 0.2547(3) 0.6217(3) 0.7377(3) 0.0239(14) Uani 1 1 d . . .
H21A H 0.2609 0.6624 0.7756 0.029 Uiso 1 1 calc R . .
H21B H 0.1923 0.6106 0.7238 0.029 Uiso 1 1 calc R . .
C212 C 0.2878(3) 0.6550(3) 0.6724(3) 0.0333(16) Uani 1 1 d . . .
H21C H 0.2916 0.6125 0.6373 0.040 Uiso 1 1 calc R . .
H21D H 0.3464 0.6766 0.6876 0.040 Uiso 1 1 calc R . .
C213 C 0.2278(4) 0.7195(3) 0.6366(3) 0.0466(18) Uani 1 1 d . . .
H21E H 0.2168 0.7570 0.6741 0.056 Uiso 1 1 calc R . .
H21F H 0.2577 0.7483 0.6023 0.056 Uiso 1 1 calc R . .
C214 C 0.1423(4) 0.6902(4) 0.5968(3) 0.090(3) Uani 1 1 d . . .
H21G H 0.1083 0.7346 0.5746 0.135 Uiso 1 1 calc R . .
H21H H 0.1108 0.6639 0.6307 0.135 Uiso 1 1 calc R . .
H21I H 0.1524 0.6531 0.5594 0.135 Uiso 1 1 calc R . .
C221 C 0.3957(3) 0.5589(3) 0.7879(3) 0.0199(13) Uani 1 1 d . . .
H22A H 0.4178 0.5725 0.7432 0.024 Uiso 1 1 calc R . .
H22B H 0.4223 0.5085 0.8055 0.024 Uiso 1 1 calc R . .
C222 C 0.4247(3) 0.6217(3) 0.8439(3) 0.0351(16) Uani 1 1 d . . .
H22C H 0.3952 0.6715 0.8281 0.042 Uiso 1 1 calc R . .
H22D H 0.4069 0.6063 0.8899 0.042 Uiso 1 1 calc R . .
C223 C 0.5187(4) 0.6347(3) 0.8562(3) 0.0387(17) Uani 1 1 d . . .
H22E H 0.5350 0.6530 0.8105 0.046 Uiso 1 1 calc R . .
H22F H 0.5473 0.5836 0.8678 0.046 Uiso 1 1 calc R . .
C224 C 0.5546(4) 0.6914(3) 0.9139(3) 0.065(2) Uani 1 1 d . . .
H22G H 0.6168 0.6969 0.9150 0.098 Uiso 1 1 calc R . .
H22H H 0.5439 0.6720 0.9605 0.098 Uiso 1 1 calc R . .
H22I H 0.5266 0.7424 0.9039 0.098 Uiso 1 1 calc R . .
C231 C 0.2854(3) 0.4814(3) 0.7143(3) 0.0304(15) Uani 1 1 d . . .
H23A H 0.3127 0.4966 0.6726 0.036 Uiso 1 1 calc R . .
H23B H 0.3154 0.4341 0.7361 0.036 Uiso 1 1 calc R . .
C232 C 0.1922(4) 0.4609(4) 0.6875(4) 0.082(3) Uani 1 1 d . B .
H23C H 0.1619 0.4560 0.7293 0.099 Uiso 1 1 calc R . .
H23D H 0.1649 0.5045 0.6572 0.099 Uiso 1 1 calc R . .
C233 C 0.1806(5) 0.3886(4) 0.6458(3) 0.075(3) Uani 1 1 d . . .
H23E H 0.2005 0.3990 0.5996 0.090 Uiso 0.70 1 calc PR A 1
H23F H 0.2207 0.3495 0.6719 0.090 Uiso 0.70 1 calc PR A 1
H23G H 0.1332 0.3936 0.6043 0.090 Uiso 0.30 1 d PR A 2
H23H H 0.2336 0.3706 0.6288 0.090 Uiso 0.30 1 d PR A 2
C234 C 0.0980(5) 0.3512(5) 0.6288(4) 0.054(3) Uani 0.70 1 d P B 1
H23I H 0.1012 0.3087 0.5944 0.081 Uiso 0.70 1 calc PR B 1
H23J H 0.0549 0.3897 0.6075 0.081 Uiso 0.70 1 calc PR B 1
H23K H 0.0815 0.3299 0.6728 0.081 Uiso 0.70 1 calc PR B 1
C235 C 0.1591(11) 0.3388(9) 0.6987(8) 0.020(4) Uiso 0.30 1 d P B 2
H23L H 0.1313 0.2916 0.6760 0.031 Uiso 0.30 1 calc PR B 2
H23M H 0.1193 0.3657 0.7254 0.031 Uiso 0.30 1 calc PR B 2
H23N H 0.2115 0.3241 0.7318 0.031 Uiso 0.30 1 calc PR B 2
C241 C 0.2587(3) 0.5278(3) 0.8349(3) 0.0249(14) Uani 1 1 d . . .
H24A H 0.2677 0.5728 0.8684 0.030 Uiso 1 1 calc R . .
H24B H 0.1958 0.5221 0.8191 0.030 Uiso 1 1 calc R . .
C242 C 0.2912(3) 0.4552(3) 0.8759(3) 0.0303(15) Uani 1 1 d . . .
H24C H 0.3526 0.4623 0.8975 0.036 Uiso 1 1 calc R . .
H24D H 0.2871 0.4100 0.8426 0.036 Uiso 1 1 calc R . .
C243 C 0.2380(4) 0.4386(3) 0.9355(3) 0.0415(18) Uani 1 1 d . . .
H24E H 0.2677 0.3973 0.9673 0.050 Uiso 1 1 calc R . .
H24F H 0.2372 0.4866 0.9649 0.050 Uiso 1 1 calc R . .
C244 C 0.1465(4) 0.4131(3) 0.9103(3) 0.0493(18) Uani 1 1 d . . .
H24G H 0.1188 0.4017 0.9521 0.074 Uiso 1 1 calc R . .
H24H H 0.1460 0.3659 0.8806 0.074 Uiso 1 1 calc R . .
H24I H 0.1149 0.4551 0.8818 0.074 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'
Br Br -0.2901 2.4595 '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
0 1 1 0.0347 -0.0000 1.0000 1.0000 0.0265 0.0455 0.0202
0 -1 -1 0.0347 0.0000 -1.0000 -1.0000 -0.0265 -0.0455 -0.0202
1 0 -1 0.0218 1.0000 -0.0000 -1.0000 -0.0532 0.0088 -0.0075
-1 0 1 0.0348 -1.0000 0.0000 1.0000 0.0532 -0.0088 0.0075
0 1 -1 0.0265 0.0000 1.0000 -1.0000 -0.0286 0.0010 0.0486
0 -1 1 0.0405 -0.0000 -1.0000 1.0000 0.0286 -0.0010 -0.0486
-1 -1 0 0.0416 -1.0000 -1.0000 0.0000 0.0267 -0.0543 -0.0127
1 1 0 0.0380 1.0000 1.0000 -0.0000 -0.0267 0.0543 0.0127
1 -2 1 0.0443 1.0000 -2.0000 1.0000 0.0041 0.0068 -0.1048
0 0 1 0.0473 -0.0000 0.0000 1.0000 0.0276 0.0223 -0.0142
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
O6 Bi1 O5 74.79(9) . .
O6 Bi1 Br2 86.23(7) . .
O5 Bi1 Br2 80.51(6) . .
O6 Bi1 Br3 93.40(6) . .
O5 Bi1 Br3 166.16(7) . .
Br2 Bi1 Br3 91.705(19) . .
O6 Bi1 Br1 171.48(6) . .
O5 Bi1 Br1 96.83(7) . .
Br2 Bi1 Br1 90.974(19) . .
Br3 Bi1 Br1 94.721(18) . .
O1 Mo1 O6 104.79(14) . .
O1 Mo1 O13 103.40(13) . .
O6 Mo1 O13 97.10(14) . .
O1 Mo1 O11 103.97(14) . .
O6 Mo1 O11 96.38(13) . .
O13 Mo1 O11 145.13(12) . .
O1 Mo1 O12 94.77(13) . 3_577
O6 Mo1 O12 160.42(13) . 3_577
O13 Mo1 O12 78.93(11) . 3_577
O11 Mo1 O12 77.66(11) . 3_577
O1 Mo1 O10 164.08(12) . .
O6 Mo1 O10 91.14(12) . .
O13 Mo1 O10 74.05(11) . .
O11 Mo1 O10 73.67(11) . .
O12 Mo1 O10 69.31(10) 3_577 .
O2 Mo2 O5 105.14(14) . .
O2 Mo2 O11 102.15(14) . .
O5 Mo2 O11 101.62(13) . .
O2 Mo2 O15 100.37(13) . .
O5 Mo2 O15 93.87(14) . .
O11 Mo2 O15 148.14(11) . .
O2 Mo2 O14 90.35(12) . 3_577
O5 Mo2 O14 161.07(13) . 3_577
O11 Mo2 O14 85.27(11) . 3_577
O15 Mo2 O14 72.31(11) . 3_577
O2 Mo2 O10 162.82(12) . .
O5 Mo2 O10 91.40(12) . .
O11 Mo2 O10 78.49(11) . .
O15 Mo2 O10 73.41(10) . .
O14 Mo2 O10 72.54(10) 3_577 .
O3 Mo3 O12 105.87(15) . .
O3 Mo3 O15 101.87(13) . .
O12 Mo3 O15 97.23(12) . .
O3 Mo3 O14 99.67(13) . .
O12 Mo3 O14 95.38(12) . .
O15 Mo3 O14 150.93(13) . .
O3 Mo3 O10 96.89(13) . .
O12 Mo3 O10 157.19(13) . .
O15 Mo3 O10 79.20(11) . .
O14 Mo3 O10 79.05(11) . .
O3 Mo3 O10 172.39(13) . 3_577
O12 Mo3 O10 81.66(12) . 3_577
O15 Mo3 O10 77.87(11) . 3_577
O14 Mo3 O10 78.21(11) . 3_577
O10 Mo3 O10 75.56(11) . 3_577
O4 Mo4 O7 105.22(14) . .
O4 Mo4 O13 101.77(14) . .
O7 Mo4 O13 100.86(14) . .
O4 Mo4 O14 100.22(13) . .
O7 Mo4 O14 96.09(14) . .
O13 Mo4 O14 147.50(12) . .
O4 Mo4 O15 91.04(12) . 3_577
O7 Mo4 O15 161.44(11) . 3_577
O13 Mo4 O15 84.11(12) . 3_577
O14 Mo4 O15 71.81(11) . 3_577
O4 Mo4 O10 162.41(12) . .
O7 Mo4 O10 91.96(12) . .
O13 Mo4 O10 78.15(11) . .
O14 Mo4 O10 73.72(11) . .
O15 Mo4 O10 71.41(10) 3_577 .
Mo2 O5 Bi1 135.90(14) . .
Mo1 O6 Bi1 137.56(15) . .
Mo3 O10 Mo3 104.44(11) . 3_577
Mo3 O10 Mo2 92.43(10) . .
Mo3 O10 Mo2 96.74(11) 3_577 .
Mo3 O10 Mo4 92.59(11) . .
Mo3 O10 Mo4 97.40(10) 3_577 .
Mo2 O10 Mo4 163.31(13) . .
Mo3 O10 Mo1 164.49(14) . .
Mo3 O10 Mo1 91.07(11) 3_577 .
Mo2 O10 Mo1 85.49(9) . .
Mo4 O10 Mo1 85.43(8) . .
Mo2 O11 Mo1 118.01(16) . .
Mo3 O12 Mo1 117.95(16) . 3_577
Mo4 O13 Mo1 117.45(14) . .
Mo3 O14 Mo4 108.09(13) . .
Mo3 O14 Mo2 109.66(12) . 3_577
Mo4 O14 Mo2 104.15(13) . 3_577
Mo3 O15 Mo2 108.68(12) . .
Mo3 O15 Mo4 110.46(12) . 3_577
Mo2 O15 Mo4 103.27(14) . 3_577
C131 N1 C141 111.6(4) . .
C131 N1 C111 111.2(4) . .
C141 N1 C111 106.7(3) . .
C131 N1 C121 106.7(3) . .
C141 N1 C121 110.7(4) . .
C111 N1 C121 109.9(4) . .
C241 N2 C211 106.4(4) . .
C241 N2 C221 112.6(4) . .
C211 N2 C221 111.2(4) . .
C241 N2 C231 111.0(4) . .
C211 N2 C231 110.0(4) . .
C221 N2 C231 105.6(4) . .
N1 C111 C112 116.2(4) . .
N1 C111 H11A 108.2 . .
C112 C111 H11A 108.2 . .
N1 C111 H11B 108.2 . .
C112 C111 H11B 108.2 . .
H11A C111 H11B 107.4 . .
C113 C112 C111 110.3(4) . .
C113 C112 H11C 109.6 . .
C111 C112 H11C 109.6 . .
C113 C112 H11D 109.6 . .
C111 C112 H11D 109.6 . .
H11C C112 H11D 108.1 . .
C112 C113 C114 112.9(4) . .
C112 C113 H11E 109.0 . .
C114 C113 H11E 109.0 . .
C112 C113 H11F 109.0 . .
C114 C113 H11F 109.0 . .
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 117.4(4) . .
C122 C121 H12A 108.0 . .
N1 C121 H12A 108.0 . .
C122 C121 H12B 108.0 . .
N1 C121 H12B 108.0 . .
H12A C121 H12B 107.2 . .
C121 C122 C123 112.1(4) . .
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 115.8(5) . .
C124 C123 H12E 108.3 . .
C122 C123 H12E 108.3 . .
C124 C123 H12F 108.3 . .
C122 C123 H12F 108.3 . .
H12E C123 H12F 107.4 . .
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 . .
N1 C131 C132 115.5(4) . .
N1 C131 H13A 108.4 . .
C132 C131 H13A 108.4 . .
N1 C131 H13B 108.4 . .
C132 C131 H13B 108.4 . .
H13A C131 H13B 107.5 . .
C131 C132 C133 111.4(4) . .
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 112.5(5) . .
C134 C133 H13E 109.1 . .
C132 C133 H13E 109.1 . .
C134 C133 H13F 109.1 . .
C132 C133 H13F 109.1 . .
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 . .
C142 C141 N1 117.4(4) . .
C142 C141 H14A 108.0 . .
N1 C141 H14A 108.0 . .
C142 C141 H14B 108.0 . .
N1 C141 H14B 108.0 . .
H14A C141 H14B 107.2 . .
C143 C142 C141 110.1(4) . .
C143 C142 H14C 109.6 . .
C141 C142 H14C 109.6 . .
C143 C142 H14D 109.6 . .
C141 C142 H14D 109.6 . .
H14C C142 H14D 108.2 . .
C142 C143 C144 111.7(4) . .
C142 C143 H14E 109.3 . .
C144 C143 H14E 109.3 . .
C142 C143 H14F 109.3 . .
C144 C143 H14F 109.3 . .
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(4) . .
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 . .
C211 C212 C213 110.8(5) . .
C211 C212 H21C 109.5 . .
C213 C212 H21C 109.5 . .
C211 C212 H21D 109.5 . .
C213 C212 H21D 109.5 . .
H21C C212 H21D 108.1 . .
C214 C213 C212 114.3(5) . .
C214 C213 H21E 108.7 . .
C212 C213 H21E 108.7 . .
C214 C213 H21F 108.7 . .
C212 C213 H21F 108.7 . .
H21E C213 H21F 107.6 . .
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 . .
N2 C221 C222 114.9(4) . .
N2 C221 H22A 108.5 . .
C222 C221 H22A 108.5 . .
N2 C221 H22B 108.5 . .
C222 C221 H22B 108.5 . .
H22A C221 H22B 107.5 . .
C223 C222 C221 113.2(4) . .
C223 C222 H22C 108.9 . .
C221 C222 H22C 108.9 . .
C223 C222 H22D 108.9 . .
C221 C222 H22D 108.9 . .
H22C C222 H22D 107.8 . .
C222 C223 C224 117.4(5) . .
C222 C223 H22E 108.0 . .
C224 C223 H22E 108.0 . .
C222 C223 H22F 108.0 . .
C224 C223 H22F 108.0 . .
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 114.6(5) . .
C232 C231 H23A 108.6 . .
N2 C231 H23A 108.6 . .
C232 C231 H23B 108.6 . .
N2 C231 H23B 108.6 . .
H23A C231 H23B 107.6 . .
C233 C232 C231 113.8(6) . .
C233 C232 H23C 108.8 . .
C231 C232 H23C 108.8 . .
C233 C232 H23D 108.8 . .
C231 C232 H23D 108.8 . .
H23C C232 H23D 107.7 . .
C235 C233 C234 64.6(7) . .
C235 C233 C232 98.9(9) . .
C234 C233 C232 121.6(7) . .
C235 C233 H23E 152.8 . .
C234 C233 H23E 106.9 . .
C232 C233 H23E 106.9 . .
C235 C233 H23F 56.3 . .
C234 C233 H23F 106.9 . .
C232 C233 H23F 106.9 . .
H23E C233 H23F 106.7 . .
C235 C233 H23G 112.2 . .
C234 C233 H23G 47.7 . .
C232 C233 H23G 111.3 . .
H23E C233 H23G 66.2 . .
H23F C233 H23G 141.6 . .
C235 C233 H23H 111.1 . .
C234 C233 H23H 124.7 . .
C232 C233 H23H 113.6 . .
H23E C233 H23H 50.5 . .
H23F C233 H23H 56.6 . .
H23G C233 H23H 109.5 . .
C233 C234 H23G 43.7 . .
C233 C234 H23I 109.5 . .
H23G C234 H23I 97.4 . .
C233 C234 H23J 109.5 . .
H23G C234 H23J 75.0 . .
C233 C234 H23K 109.5 . .
H23G C234 H23K 148.5 . .
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 116.8(4) . .
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 110.4(4) . .
C241 C242 H24C 109.6 . .
C243 C242 H24C 109.6 . .
C241 C242 H24D 109.6 . .
C243 C242 H24D 109.6 . .
H24C C242 H24D 108.1 . .
C244 C243 C242 115.6(5) . .
C244 C243 H24E 108.4 . .
C242 C243 H24E 108.4 . .
C244 C243 H24F 108.4 . .
C242 C243 H24F 108.4 . .
H24E C243 H24F 107.4 . .
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 O6 2.562(3) .
Bi1 O5 2.596(3) .
Bi1 Br2 2.6156(6) .
Bi1 Br3 2.7011(5) .
Bi1 Br1 2.7146(6) .
Mo1 O1 1.685(3) .
Mo1 O6 1.744(3) .
Mo1 O13 1.916(3) .
Mo1 O11 1.930(3) .
Mo1 O12 2.234(3) 3_577
Mo1 O10 2.484(3) .
Mo2 O2 1.696(3) .
Mo2 O5 1.731(3) .
Mo2 O11 1.880(3) .
Mo2 O15 2.017(3) .
Mo2 O14 2.263(3) 3_577
Mo2 O10 2.326(3) .
Mo3 O3 1.696(3) .
Mo3 O12 1.752(3) .
Mo3 O15 1.950(3) .
Mo3 O14 1.972(3) .
Mo3 O10 2.135(3) .
Mo3 O10 2.312(3) 3_577
Mo4 O4 1.691(3) .
Mo4 O7 1.712(3) .
Mo4 O13 1.905(3) .
Mo4 O14 2.016(3) .
Mo4 O15 2.287(3) 3_577
Mo4 O10 2.327(3) .
O10 Mo3 2.312(3) 3_577
O12 Mo1 2.234(3) 3_577
O14 Mo2 2.263(3) 3_577
O15 Mo4 2.287(3) 3_577
N1 C131 1.502(5) .
N1 C141 1.513(5) .
N1 C111 1.518(5) .
N1 C121 1.525(5) .
N2 C241 1.512(6) .
N2 C211 1.518(5) .
N2 C221 1.516(6) .
N2 C231 1.528(5) .
C111 C112 1.518(6) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 C113 1.513(5) .
C112 H11C 0.9900 .
C112 H11D 0.9900 .
C113 C114 1.521(6) .
C113 H11E 0.9900 .
C113 H11F 0.9900 .
C114 H11G 0.9800 .
C114 H11H 0.9800 .
C114 H11I 0.9800 .
C121 C122 1.503(6) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C122 C123 1.521(6) .
C122 H12C 0.9900 .
C122 H12D 0.9900 .
C123 C124 1.424(7) .
C123 H12E 0.9900 .
C123 H12F 0.9900 .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C131 C132 1.514(6) .
C131 H13A 0.9900 .
C131 H13B 0.9900 .
C132 C133 1.532(7) .
C132 H13C 0.9900 .
C132 H13D 0.9900 .
C133 C134 1.474(6) .
C133 H13E 0.9900 .
C133 H13F 0.9900 .
C134 H13G 0.9800 .
C134 H13H 0.9800 .
C134 H13I 0.9800 .
C141 C142 1.513(6) .
C141 H14A 0.9900 .
C141 H14B 0.9900 .
C142 C143 1.506(6) .
C142 H14C 0.9900 .
C142 H14D 0.9900 .
C143 C144 1.532(6) .
C143 H14E 0.9900 .
C143 H14F 0.9900 .
C144 H14G 0.9800 .
C144 H14H 0.9800 .
C144 H14I 0.9800 .
C211 C212 1.523(6) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 C213 1.531(6) .
C212 H21C 0.9900 .
C212 H21D 0.9900 .
C213 C214 1.512(7) .
C213 H21E 0.9900 .
C213 H21F 0.9900 .
C214 H21G 0.9800 .
C214 H21H 0.9800 .
C214 H21I 0.9800 .
C221 C222 1.519(6) .
C221 H22A 0.9900 .
C221 H22B 0.9900 .
C222 C223 1.474(6) .
C222 H22C 0.9900 .
C222 H22D 0.9900 .
C223 C224 1.493(6) .
C223 H22E 0.9900 .
C223 H22F 0.9900 .
C224 H22G 0.9800 .
C224 H22H 0.9800 .
C224 H22I 0.9800 .
C231 C232 1.510(7) .
C231 H23A 0.9900 .
C231 H23B 0.9900 .
C232 C233 1.458(7) .
C232 H23C 0.9900 .
C232 H23D 0.9900 .
C233 C235 1.392(15) .
C233 C234 1.434(9) .
C233 H23E 0.9900 .
C233 H23F 0.9900 .
C233 H23G 0.9901 .
C233 H23H 0.9900 .
C234 H23G 1.0609 .
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 1.503(6) .
C241 H24A 0.9900 .
C241 H24B 0.9900 .
C242 C243 1.534(7) .
C242 H24C 0.9900 .
C242 H24D 0.9900 .
C243 C244 1.503(7) .
C243 H24E 0.9900 .
C243 H24F 0.9900 .
C244 H24G 0.9800 .
C244 H24H 0.9800 .
C244 H24I 0.9800 .
