#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:28:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179503 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340003.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_4340003
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), 2(C2 H3 N)'
_chemical_formula_structural     '(Bu4 N)4 [Mo8 O26 (Bi Br3)2] * 2(C2 H3 N)'
_chemical_formula_sum            'C68 H150 Bi2 Br6 Mo8 N6 O26'
_chemical_formula_weight         3132.88
_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                 102.250(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.2030(2)
_cell_length_b                   16.9342(3)
_cell_length_c                   19.4793(3)
_cell_measurement_reflns_used    13005
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      34.5000
_cell_measurement_theta_min      3.2130
_cell_volume                     5223.13(14)
_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 0.911
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35460
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.77
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    6.641
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.504
_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    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.1732
_exptl_crystal_size_mid          0.1333
_exptl_crystal_size_min          0.0557
_refine_diff_density_max         3.525
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         20591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.780
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0138P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                12751
_reflns_number_total             20591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500710t_si_001.cif
_cod_data_source_block           compound_2*2MeCN
_cod_depositor_comments
'Adding full bibliography for 4340001--4340007.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340003
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 0.090608(7) 0.743907(8) 0.916988(6) 0.01175(3) Uani 1 1 d .
Br1 Br 0.260054(19) 0.72493(2) 0.947625(17) 0.01593(7) Uani 1 1 d .
Br2 Br 0.07260(2) 0.60464(2) 0.97262(2) 0.02661(9) Uani 1 1 d .
Br3 Br 0.06588(2) 0.68140(3) 0.787037(18) 0.02827(10) Uani 1 1 d .
Mo1 Mo -0.135282(16) 0.832653(17) 0.938021(14) 0.00966(6) Uani 1 1 d .
Mo2 Mo 0.014452(15) 0.856531(17) 1.077434(13) 0.00844(5) Uani 1 1 d .
Mo3 Mo 0.104825(15) 0.981149(17) 0.992812(13) 0.00760(5) Uani 1 1 d .
Mo4 Mo -0.042699(15) 0.959509(17) 0.853781(13) 0.00878(6) Uani 1 1 d .
O1 O -0.23108(12) 0.78917(14) 0.92245(11) 0.0158(5) Uani 1 1 d .
O2 O 0.02504(12) 0.83060(13) 1.16306(10) 0.0130(5) Uani 1 1 d .
O3 O 0.15717(12) 0.90556(13) 0.96382(10) 0.0118(5) Uani 1 1 d .
O4 O -0.07457(12) 1.00848(14) 0.77658(10) 0.0137(5) Uani 1 1 d .
O5 O 0.07516(12) 0.78922(14) 1.04317(11) 0.0130(5) Uani 1 1 d .
O6 O -0.06921(12) 0.76309(13) 0.91198(11) 0.0130(5) Uani 1 1 d .
O7 O 0.02059(12) 0.88417(13) 0.83536(11) 0.0135(5) Uani 1 1 d .
O10 O -0.01646(11) 0.92618(13) 0.97277(10) 0.0083(4) Uani 1 1 d .
O11 O -0.09505(12) 0.82006(13) 1.03787(10) 0.0106(5) Uani 1 1 d .
O12 O 0.17940(11) 1.05630(13) 1.01942(10) 0.0102(5) Uani 1 1 d .
O13 O -0.14189(12) 0.90283(13) 0.86014(10) 0.0111(5) Uani 1 1 d .
O14 O 0.05152(11) 1.02980(13) 0.90261(10) 0.0086(4) Uani 1 1 d .
O15 O 0.09929(11) 0.94443(13) 1.08674(10) 0.0085(4) Uani 1 1 d .
N1 N 0.28854(14) 0.76287(17) 1.19362(13) 0.0128(6) Uani 1 1 d .
N2 N 0.31161(15) 0.56971(16) 0.75450(13) 0.0115(6) Uani 1 1 d .
C111 C 0.28595(19) 0.8174(2) 1.13155(15) 0.0127(7) Uani 1 1 d .
H11A H 0.2688 0.7862 1.0879 0.015 Uiso 1 1 calc R
H11B H 0.2417 0.8577 1.1317 0.015 Uiso 1 1 calc R
C112 C 0.36728(18) 0.8594(2) 1.12920(17) 0.0159(7) Uani 1 1 d .
H11C H 0.4089 0.8208 1.1187 0.019 Uiso 1 1 calc R
H11D H 0.3908 0.8831 1.1757 0.019 Uiso 1 1 calc R
C113 C 0.35283(19) 0.9242(2) 1.07307(17) 0.0192(8) Uani 1 1 d .
H11E H 0.3245 0.9010 1.0275 0.023 Uiso 1 1 calc R
H11F H 0.3148 0.9648 1.0859 0.023 Uiso 1 1 calc R
C114 C 0.4343(2) 0.9631(2) 1.06486(19) 0.0250(9) Uani 1 1 d .
H11G H 0.4214 1.0079 1.0325 0.037 Uiso 1 1 calc R
H11H H 0.4690 0.9247 1.0460 0.037 Uiso 1 1 calc R
H11I H 0.4652 0.9818 1.1107 0.037 Uiso 1 1 calc R
C121 C 0.30436(19) 0.8099(2) 1.26158(16) 0.0152(7) Uani 1 1 d .
H12A H 0.3004 0.7736 1.3006 0.018 Uiso 1 1 calc R
H12B H 0.3629 0.8305 1.2705 0.018 Uiso 1 1 calc R
C122 C 0.2452(2) 0.8783(2) 1.26333(17) 0.0194(8) Uani 1 1 d .
H12C H 0.1865 0.8612 1.2438 0.023 Uiso 1 1 calc R
H12D H 0.2589 0.9215 1.2333 0.023 Uiso 1 1 calc R
C123 C 0.2512(2) 0.9094(2) 1.33774(18) 0.0250(9) Uani 1 1 d .
H12E H 0.2090 0.9519 1.3364 0.030 Uiso 1 1 calc R
H12F H 0.2365 0.8662 1.3672 0.030 Uiso 1 1 calc R
C124 C 0.3366(2) 0.9409(3) 1.3717(2) 0.0365(11) Uani 1 1 d .
H12G H 0.3335 0.9668 1.4161 0.055 Uiso 1 1 calc R
H12H H 0.3549 0.9793 1.3404 0.055 Uiso 1 1 calc R
H12I H 0.3772 0.8973 1.3809 0.055 Uiso 1 1 calc R
C131 C 0.35914(19) 0.7026(2) 1.19969(16) 0.0160(7) Uani 1 1 d .
H13A H 0.4131 0.7315 1.2040 0.019 Uiso 1 1 calc R
H13B H 0.3623 0.6726 1.2438 0.019 Uiso 1 1 calc R
C132 C 0.3518(2) 0.6444(2) 1.14015(18) 0.0242(9) Uani 1 1 d .
H13C H 0.3286 0.6716 1.0952 0.029 Uiso 1 1 calc R
H13D H 0.3119 0.6020 1.1462 0.029 Uiso 1 1 calc R
C133 C 0.4366(2) 0.6079(2) 1.1369(2) 0.0294(9) Uani 1 1 d .
H13E H 0.4644 0.5900 1.1846 0.035 Uiso 1 1 calc R
H13F H 0.4268 0.5609 1.1061 0.035 Uiso 1 1 calc R
C134 C 0.4952(3) 0.6631(3) 1.1101(2) 0.0452(12) Uani 1 1 d .
H13G H 0.5461 0.6344 1.1052 0.068 Uiso 1 1 calc R
H13H H 0.5108 0.7068 1.1433 0.068 Uiso 1 1 calc R
H13I H 0.4668 0.6841 1.0643 0.068 Uiso 1 1 calc R
C141 C 0.20356(18) 0.7214(2) 1.18211(17) 0.0156(7) Uani 1 1 d .
H14A H 0.1590 0.7623 1.1770 0.019 Uiso 1 1 calc R
H14B H 0.1951 0.6924 1.1370 0.019 Uiso 1 1 calc R
C142 C 0.19056(19) 0.6640(2) 1.23853(17) 0.0205(8) Uani 1 1 d .
H14C H 0.2005 0.6910 1.2846 0.025 Uiso 1 1 calc R
H14D H 0.2311 0.6197 1.2418 0.025 Uiso 1 1 calc R
C143 C 0.0998(2) 0.6321(2) 1.21994(19) 0.0223(8) Uani 1 1 d .
H14E H 0.0596 0.6766 1.2177 0.027 Uiso 1 1 calc R
H14F H 0.0897 0.6070 1.1730 0.027 Uiso 1 1 calc R
C144 C 0.0837(2) 0.5723(2) 1.2738(2) 0.0307(10) Uani 1 1 d .
H14G H 0.0248 0.5546 1.2613 0.046 Uiso 1 1 calc R
H14H H 0.0945 0.5968 1.3204 0.046 Uiso 1 1 calc R
H14I H 0.1213 0.5269 1.2743 0.046 Uiso 1 1 calc R
C211 C 0.26421(18) 0.6396(2) 0.71562(16) 0.0134(7) Uani 1 1 d .
H21A H 0.2030 0.6281 0.7066 0.016 Uiso 1 1 calc R
H21B H 0.2746 0.6865 0.7467 0.016 Uiso 1 1 calc R
C212 C 0.2874(2) 0.6604(2) 0.64619(17) 0.0193(8) Uani 1 1 d .
H21C H 0.2922 0.6115 0.6196 0.023 Uiso 1 1 calc R
H21D H 0.3430 0.6873 0.6553 0.023 Uiso 1 1 calc R
C213 C 0.2206(2) 0.7146(2) 0.60237(18) 0.0226(8) Uani 1 1 d .
H21E H 0.2090 0.7584 0.6325 0.027 Uiso 1 1 calc R
H21F H 0.2441 0.7378 0.5640 0.027 Uiso 1 1 calc R
C214 C 0.1385(2) 0.6744(3) 0.5708(2) 0.0390(12) Uani 1 1 d .
H21G H 0.1003 0.7123 0.5422 0.059 Uiso 1 1 calc R
H21H H 0.1126 0.6543 0.6084 0.059 Uiso 1 1 calc R
H21I H 0.1492 0.6303 0.5412 0.059 Uiso 1 1 calc R
C221 C 0.40653(18) 0.5851(2) 0.76979(16) 0.0149(7) Uani 1 1 d .
H22A H 0.4358 0.5372 0.7918 0.018 Uiso 1 1 calc R
H22B H 0.4239 0.5933 0.7246 0.018 Uiso 1 1 calc R
C222 C 0.43659(18) 0.6553(2) 0.81704(18) 0.0187(8) Uani 1 1 d .
H22C H 0.4112 0.6531 0.8590 0.022 Uiso 1 1 calc R
H22D H 0.4181 0.7049 0.7915 0.022 Uiso 1 1 calc R
C223 C 0.53277(18) 0.6545(2) 0.83990(17) 0.0181(8) Uani 1 1 d .
H22E H 0.5510 0.6032 0.8625 0.022 Uiso 1 1 calc R
H22F H 0.5576 0.6595 0.7979 0.022 Uiso 1 1 calc R
C224 C 0.5658(2) 0.7206(2) 0.8906(2) 0.0274(9) Uani 1 1 d .
H22G H 0.6276 0.7179 0.9035 0.041 Uiso 1 1 calc R
H22H H 0.5426 0.7151 0.9329 0.041 Uiso 1 1 calc R
H22I H 0.5486 0.7715 0.8683 0.041 Uiso 1 1 calc R
C231 C 0.29541(18) 0.4948(2) 0.71048(17) 0.0146(7) Uani 1 1 d .
H23A H 0.3230 0.5005 0.6700 0.018 Uiso 1 1 calc R
H23B H 0.3229 0.4501 0.7393 0.018 Uiso 1 1 calc R
C232 C 0.20403(19) 0.4740(2) 0.68283(18) 0.0182(8) Uani 1 1 d .
H23C H 0.1776 0.5140 0.6480 0.022 Uiso 1 1 calc R
H23D H 0.1737 0.4744 0.7219 0.022 Uiso 1 1 calc R
C233 C 0.19637(19) 0.3929(2) 0.64863(18) 0.0191(8) Uani 1 1 d .
H23E H 0.2269 0.3930 0.6097 0.023 Uiso 1 1 calc R
H23F H 0.2235 0.3533 0.6836 0.023 Uiso 1 1 calc R
C234 C 0.10534(19) 0.3694(2) 0.62038(19) 0.0252(9) Uani 1 1 d .
H23G H 0.1036 0.3182 0.5966 0.038 Uiso 1 1 calc R
H23H H 0.0776 0.4093 0.5869 0.038 Uiso 1 1 calc R
H23I H 0.0759 0.3653 0.6593 0.038 Uiso 1 1 calc R
C241 C 0.27986(18) 0.5605(2) 0.82202(15) 0.0137(7) Uani 1 1 d .
H24A H 0.2875 0.6115 0.8475 0.016 Uiso 1 1 calc R
H24B H 0.2185 0.5495 0.8096 0.016 Uiso 1 1 calc R
C242 C 0.3222(2) 0.4963(2) 0.87134(17) 0.0198(8) Uani 1 1 d .
H24C H 0.3843 0.5032 0.8804 0.024 Uiso 1 1 calc R
H24D H 0.3083 0.4441 0.8492 0.024 Uiso 1 1 calc R
C243 C 0.2927(2) 0.4997(2) 0.94062(17) 0.0238(8) Uani 1 1 d .
H24E H 0.3097 0.5509 0.9640 0.029 Uiso 1 1 calc R
H24F H 0.2303 0.4965 0.9311 0.029 Uiso 1 1 calc R
C244 C 0.3299(2) 0.4329(2) 0.98937(19) 0.0312(10) Uani 1 1 d .
H24G H 0.3081 0.4357 1.0325 0.047 Uiso 1 1 calc R
H24H H 0.3916 0.4378 1.0010 0.047 Uiso 1 1 calc R
H24I H 0.3141 0.3822 0.9660 0.047 Uiso 1 1 calc R
N1S N 0.1441(2) 0.3592(3) 0.8127(2) 0.0496(11) Uani 1 1 d .
C1S C 0.1214(2) 0.3657(3) 0.8637(2) 0.0324(10) Uani 1 1 d .
C2S C 0.0922(2) 0.3735(2) 0.9296(2) 0.0342(10) Uani 1 1 d .
H2S1 H 0.0453 0.3369 0.9294 0.051 Uiso 1 1 calc R
H2S2 H 0.0732 0.4277 0.9344 0.051 Uiso 1 1 calc R
H2S3 H 0.1387 0.3610 0.9692 0.051 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 0.0624 -0.0000 -1.0000 1.0000 0.0170 -0.0517 0.0133
0 1 -1 0.0624 0.0000 1.0000 -1.0000 -0.0170 0.0517 -0.0133
1 -1 0 0.0543 1.0000 -1.0000 -0.0000 0.0573 -0.0218 0.0004
0 1 1 0.0691 -0.0000 1.0000 1.0000 -0.0196 0.0137 0.0507
0 -1 -1 0.0561 0.0000 -1.0000 -1.0000 0.0196 -0.0137 -0.0507
-1 0 1 0.0358 -1.0000 0.0000 1.0000 -0.0403 -0.0300 0.0129
1 0 -1 0.0198 1.0000 -0.0000 -1.0000 0.0403 0.0300 -0.0129
-2 1 1 0.0431 -2.0000 1.0000 1.0000 -0.0975 -0.0082 0.0124
1 2 1 0.0742 1.0000 2.0000 1.0000 0.0011 0.0573 0.0886
-1 -2 -1 0.0742 -1.0000 -2.0000 -1.0000 -0.0011 -0.0573 -0.0886
1 0 2 0.0942 1.0000 -0.0000 2.0000 0.0364 -0.0272 0.0832
-1 0 -2 0.0872 -1.0000 0.0000 -2.0000 -0.0364 0.0272 -0.0832
-1 1 0 0.0592 -1.0000 1.0000 0.0000 -0.0573 0.0218 -0.0004
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 72.95(6) . .
O6 Bi1 Br2 86.03(5) . .
O5 Bi1 Br2 80.59(5) . .
O6 Bi1 Br3 93.77(5) . .
O5 Bi1 Br3 164.90(5) . .
Br2 Bi1 Br3 91.566(14) . .
O6 Bi1 Br1 169.64(5) . .
O5 Bi1 Br1 96.99(4) . .
Br2 Bi1 Br1 89.927(11) . .
Br3 Bi1 Br1 95.875(11) . .
O1 Mo1 O6 104.60(11) . .
O1 Mo1 O13 103.55(9) . .
O6 Mo1 O13 97.12(10) . .
O1 Mo1 O11 103.56(10) . .
O6 Mo1 O11 97.02(9) . .
O13 Mo1 O11 145.02(9) . .
O1 Mo1 O12 94.56(9) . 3_577
O6 Mo1 O12 160.83(8) . 3_577
O13 Mo1 O12 78.62(8) . 3_577
O11 Mo1 O12 77.58(8) . 3_577
O1 Mo1 O10 164.14(9) . .
O6 Mo1 O10 91.26(8) . .
O13 Mo1 O10 74.25(7) . .
O11 Mo1 O10 73.61(8) . .
O12 Mo1 O10 69.58(7) 3_577 .
O2 Mo2 O5 105.16(10) . .
O2 Mo2 O11 101.96(9) . .
O5 Mo2 O11 100.93(10) . .
O2 Mo2 O15 100.28(9) . .
O5 Mo2 O15 95.10(9) . .
O11 Mo2 O15 147.99(9) . .
O2 Mo2 O14 90.24(9) . 3_577
O5 Mo2 O14 161.80(9) . 3_577
O11 Mo2 O14 84.91(8) . 3_577
O15 Mo2 O14 72.23(8) . 3_577
O2 Mo2 O10 162.60(9) . .
O5 Mo2 O10 91.74(9) . .
O11 Mo2 O10 78.33(8) . .
O15 Mo2 O10 73.62(7) . .
O14 Mo2 O10 72.41(7) 3_577 .
O2 Mo2 Mo3 135.34(7) . .
O5 Mo2 Mo3 82.91(8) . .
O11 Mo2 Mo3 119.85(6) . .
O15 Mo2 Mo3 35.14(5) . .
O14 Mo2 Mo3 79.27(5) 3_577 .
O10 Mo2 Mo3 41.54(5) . .
O3 Mo3 O12 106.48(10) . .
O3 Mo3 O15 101.37(10) . .
O12 Mo3 O15 96.88(9) . .
O3 Mo3 O14 100.05(9) . .
O12 Mo3 O14 95.99(9) . .
O15 Mo3 O14 150.67(8) . .
O3 Mo3 O10 96.66(9) . .
O12 Mo3 O10 156.84(9) . .
O15 Mo3 O10 78.98(7) . .
O14 Mo3 O10 78.84(8) . .
O3 Mo3 O10 171.97(8) . 3_577
O12 Mo3 O10 81.52(8) . 3_577
O15 Mo3 O10 77.91(8) . 3_577
O14 Mo3 O10 78.09(8) . 3_577
O10 Mo3 O10 75.33(9) . 3_577
O3 Mo3 Mo2 89.41(8) . .
O12 Mo3 Mo2 133.17(7) . .
O15 Mo3 Mo2 36.30(6) . .
O14 Mo3 Mo2 124.85(6) . .
O10 Mo3 Mo2 46.03(5) . .
O10 Mo3 Mo2 85.39(5) 3_577 .
O4 Mo4 O7 105.06(10) . .
O4 Mo4 O13 101.66(9) . .
O7 Mo4 O13 100.89(10) . .
O4 Mo4 O14 100.81(9) . .
O7 Mo4 O14 96.39(9) . .
O13 Mo4 O14 146.87(8) . .
O4 Mo4 O15 91.26(9) . 3_577
O7 Mo4 O15 161.57(8) . 3_577
O13 Mo4 O15 83.75(8) . 3_577
O14 Mo4 O15 71.71(7) . 3_577
O4 Mo4 O10 162.49(9) . .
O7 Mo4 O10 92.10(9) . .
O13 Mo4 O10 77.96(8) . .
O14 Mo4 O10 73.33(8) . .
O15 Mo4 O10 71.26(7) 3_577 .
Mo2 O5 Bi1 136.53(10) . .
Mo1 O6 Bi1 138.29(11) . .
Mo3 O10 Mo2 92.43(7) . .
Mo3 O10 Mo3 104.67(9) . 3_577
Mo2 O10 Mo3 96.99(7) . 3_577
Mo3 O10 Mo4 92.45(8) . .
Mo2 O10 Mo4 163.04(10) . .
Mo3 O10 Mo4 97.47(7) 3_577 .
Mo3 O10 Mo1 164.19(10) . .
Mo2 O10 Mo1 85.71(7) . .
Mo3 O10 Mo1 91.14(6) 3_577 .
Mo4 O10 Mo1 85.18(6) . .
Mo2 O11 Mo1 117.67(11) . .
Mo3 O12 Mo1 117.75(10) . 3_577
Mo4 O13 Mo1 117.41(9) . .
Mo3 O14 Mo4 108.68(10) . .
Mo3 O14 Mo2 109.57(9) . 3_577
Mo4 O14 Mo2 104.17(8) . 3_577
Mo3 O15 Mo2 108.55(9) . .
Mo3 O15 Mo4 110.46(9) . 3_577
Mo2 O15 Mo4 103.38(8) . 3_577
C111 N1 C131 111.4(2) . .
C111 N1 C141 107.0(2) . .
C131 N1 C141 110.2(3) . .
C111 N1 C121 110.3(3) . .
C131 N1 C121 107.4(2) . .
C141 N1 C121 110.5(2) . .
C241 N2 C231 110.7(2) . .
C241 N2 C211 106.4(2) . .
C231 N2 C211 111.1(2) . .
C241 N2 C221 111.2(2) . .
C231 N2 C221 107.4(2) . .
C211 N2 C221 110.2(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 110.9(2) . .
C111 C112 H11C 109.5 . .
C113 C112 H11C 109.5 . .
C111 C112 H11D 109.5 . .
C113 C112 H11D 109.5 . .
H11C C112 H11D 108.0 . .
C114 C113 C112 112.5(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 115.6(2) . .
C122 C121 H12A 108.4 . .
N1 C121 H12A 108.4 . .
C122 C121 H12B 108.4 . .
N1 C121 H12B 108.4 . .
H12A C121 H12B 107.4 . .
C121 C122 C123 111.9(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 116.4(2) . .
C132 C131 H13A 108.2 . .
N1 C131 H13A 108.2 . .
C132 C131 H13B 108.2 . .
N1 C131 H13B 108.2 . .
H13A C131 H13B 107.3 . .
C131 C132 C133 111.9(3) . .
C131 C132 H13C 109.2 . .
C133 C132 H13C 109.2 . .
C131 C132 H13D 109.2 . .
C133 C132 H13D 109.2 . .
H13C C132 H13D 107.9 . .
C134 C133 C132 113.9(3) . .
C134 C133 H13E 108.8 . .
C132 C133 H13E 108.8 . .
C134 C133 H13F 108.8 . .
C132 C133 H13F 108.8 . .
H13E C133 H13F 107.7 . .
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 116.8(2) . .
C142 C141 H14A 108.1 . .
N1 C141 H14A 108.1 . .
C142 C141 H14B 108.1 . .
N1 C141 H14B 108.1 . .
H14A C141 H14B 107.3 . .
C141 C142 C143 109.1(3) . .
C141 C142 H14C 109.9 . .
C143 C142 H14C 109.9 . .
C141 C142 H14D 109.9 . .
C143 C142 H14D 109.9 . .
H14C C142 H14D 108.3 . .
C144 C143 C142 111.5(3) . .
C144 C143 H14E 109.3 . .
C142 C143 H14E 109.3 . .
C144 C143 H14F 109.3 . .
C142 C143 H14F 109.3 . .
H14E C143 H14F 108.0 . .
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 . .
C212 C211 N2 115.4(3) . .
C212 C211 H21A 108.4 . .
N2 C211 H21A 108.4 . .
C212 C211 H21B 108.4 . .
N2 C211 H21B 108.4 . .
H21A C211 H21B 107.5 . .
C211 C212 C213 110.8(3) . .
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 114.6(3) . .
C214 C213 H21E 108.6 . .
C212 C213 H21E 108.6 . .
C214 C213 H21F 108.6 . .
C212 C213 H21F 108.6 . .
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 . .
C222 C221 N2 115.6(3) . .
C222 C221 H22A 108.4 . .
N2 C221 H22A 108.4 . .
C222 C221 H22B 108.4 . .
N2 C221 H22B 108.4 . .
H22A C221 H22B 107.4 . .
C221 C222 C223 110.3(3) . .
C221 C222 H22C 109.6 . .
C223 C222 H22C 109.6 . .
C221 C222 H22D 109.6 . .
C223 C222 H22D 109.6 . .
H22C C222 H22D 108.1 . .
C224 C223 C222 112.5(3) . .
C224 C223 H22E 109.1 . .
C222 C223 H22E 109.1 . .
C224 C223 H22F 109.1 . .
C222 C223 H22F 109.1 . .
H22E C223 H22F 107.8 . .
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 115.8(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 . .
C231 C232 C233 110.5(3) . .
C231 C232 H23C 109.5 . .
C233 C232 H23C 109.5 . .
C231 C232 H23D 109.5 . .
C233 C232 H23D 109.5 . .
H23C C232 H23D 108.1 . .
C234 C233 C232 112.3(3) . .
C234 C233 H23E 109.1 . .
C232 C233 H23E 109.1 . .
C234 C233 H23F 109.1 . .
C232 C233 H23F 109.1 . .
H23E C233 H23F 107.9 . .
C233 C234 H23G 109.5 . .
C233 C234 H23H 109.5 . .
H23G C234 H23H 109.5 . .
C233 C234 H23I 109.5 . .
H23G C234 H23I 109.5 . .
H23H C234 H23I 109.5 . .
C242 C241 N2 115.5(3) . .
C242 C241 H24A 108.4 . .
N2 C241 H24A 108.4 . .
C242 C241 H24B 108.4 . .
N2 C241 H24B 108.4 . .
H24A C241 H24B 107.5 . .
C241 C242 C243 110.4(3) . .
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 111.6(3) . .
C244 C243 H24E 109.3 . .
C242 C243 H24E 109.3 . .
C244 C243 H24F 109.3 . .
C242 C243 H24F 109.3 . .
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 . .
N1S C1S C2S 179.6(5) . .
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 O6 2.591(2) .
Bi1 O5 2.637(2) .
Bi1 Br2 2.6373(4) .
Bi1 Br3 2.6942(4) .
Bi1 Br1 2.7022(3) .
Mo1 O1 1.686(2) .
Mo1 O6 1.738(2) .
Mo1 O13 1.912(2) .
Mo1 O11 1.928(2) .
Mo1 O12 2.233(2) 3_577
Mo1 O10 2.474(2) .
Mo2 O2 1.698(2) .
Mo2 O5 1.730(2) .
Mo2 O11 1.8824(19) .
Mo2 O15 2.008(2) .
Mo2 O14 2.275(2) 3_577
Mo2 O10 2.316(2) .
Mo2 Mo3 3.2154(4) .
Mo3 O3 1.697(2) .
Mo3 O12 1.756(2) .
Mo3 O15 1.952(2) .
Mo3 O14 1.9667(19) .
Mo3 O10 2.1343(19) .
Mo3 O10 2.317(2) 3_577
Mo4 O4 1.699(2) .
Mo4 O7 1.722(2) .
Mo4 O13 1.898(2) .
Mo4 O14 2.009(2) .
Mo4 O15 2.298(2) 3_577
Mo4 O10 2.3353(19) .
O10 Mo3 2.317(2) 3_577
O12 Mo1 2.233(2) 3_577
O14 Mo2 2.275(2) 3_577
O15 Mo4 2.298(2) 3_577
N1 C111 1.515(4) .
N1 C131 1.518(4) .
N1 C141 1.519(4) .
N1 C121 1.520(4) .
N2 C241 1.519(4) .
N2 C231 1.522(4) .
N2 C211 1.523(4) .
N2 C221 1.526(4) .
C111 C112 1.507(4) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 C113 1.532(4) .
C112 H11C 0.9900 .
C112 H11D 0.9900 .
C113 C114 1.514(4) .
C113 H11E 0.9900 .
C113 H11F 0.9900 .
C114 H11G 0.9800 .
C114 H11H 0.9800 .
C114 H11I 0.9800 .
C121 C122 1.509(5) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C122 C123 1.526(5) .
C122 H12C 0.9900 .
C122 H12D 0.9900 .
C123 C124 1.499(5) .
C123 H12E 0.9900 .
C123 H12F 0.9900 .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C131 C132 1.508(5) .
C131 H13A 0.9900 .
C131 H13B 0.9900 .
C132 C133 1.521(5) .
C132 H13C 0.9900 .
C132 H13D 0.9900 .
C133 C134 1.502(5) .
C133 H13E 0.9900 .
C133 H13F 0.9900 .
C134 H13G 0.9800 .
C134 H13H 0.9800 .
C134 H13I 0.9800 .
C141 C142 1.516(5) .
C141 H14A 0.9900 .
C141 H14B 0.9900 .
C142 C143 1.536(4) .
C142 H14C 0.9900 .
C142 H14D 0.9900 .
C143 C144 1.520(5) .
C143 H14E 0.9900 .
C143 H14F 0.9900 .
C144 H14G 0.9800 .
C144 H14H 0.9800 .
C144 H14I 0.9800 .
C211 C212 1.520(4) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 C213 1.533(4) .
C212 H21C 0.9900 .
C212 H21D 0.9900 .
C213 C214 1.504(5) .
C213 H21E 0.9900 .
C213 H21F 0.9900 .
C214 H21G 0.9800 .
C214 H21H 0.9800 .
C214 H21I 0.9800 .
C221 C222 1.518(4) .
C221 H22A 0.9900 .
C221 H22B 0.9900 .
C222 C223 1.527(4) .
C222 H22C 0.9900 .
C222 H22D 0.9900 .
C223 C224 1.513(5) .
C223 H22E 0.9900 .
C223 H22F 0.9900 .
C224 H22G 0.9800 .
C224 H22H 0.9800 .
C224 H22I 0.9800 .
C231 C232 1.506(4) .
C231 H23A 0.9900 .
C231 H23B 0.9900 .
C232 C233 1.520(5) .
C232 H23C 0.9900 .
C232 H23D 0.9900 .
C233 C234 1.514(4) .
C233 H23E 0.9900 .
C233 H23F 0.9900 .
C234 H23G 0.9800 .
C234 H23H 0.9800 .
C234 H23I 0.9800 .
C241 C242 1.515(4) .
C241 H24A 0.9900 .
C241 H24B 0.9900 .
C242 C243 1.525(5) .
C242 H24C 0.9900 .
C242 H24D 0.9900 .
C243 C244 1.517(5) .
C243 H24E 0.9900 .
C243 H24F 0.9900 .
C244 H24G 0.9800 .
C244 H24H 0.9800 .
C244 H24I 0.9800 .
N1S C1S 1.137(5) .
C1S C2S 1.465(5) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
