# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1422264'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi0.55 Mo O4'
_chemical_formula_weight         274.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   5.239(2)
_cell_length_b                   5.239(2)
_cell_length_c                   11.567(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     317.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    800
_cell_measurement_theta_min      4.27
_cell_measurement_theta_max      28.73

_exptl_crystal_description       ball
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.750
_exptl_crystal_F_000             479
_exptl_transmission_factor_min   none
_exptl_transmission_factor_max   none
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    34.291
_shelx_estimated_absorpt_T_min   0.116
_shelx_estimated_absorpt_T_max   0.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_T_max  0.128
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1861
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.270
_diffrn_reflns_theta_max         27.833
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             192
_reflns_number_gt                176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+1.1411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.055(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         192
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0486
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.5000 0.2500 0.8750 0.0146(3) Uani 0.549(2) 4 d S T P . .
Mo1 Mo 0.0000 0.7500 0.8750 0.0116(3) Uani 1 4 d S T P . .
O1 O 0.2415(5) 0.5988(4) 0.9581(3) 0.0225(8) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.0119(3) 0.0119(3) 0.0201(4) 0.000 0.000 0.000
Mo1 0.0112(4) 0.0112(4) 0.0125(5) 0.000 0.000 0.000
O1 0.0295(16) 0.0181(13) 0.0200(15) -0.0013(12) -0.0044(12) 0.0043(10)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O1 2.469(3) 16_657 ?
Bi1 O1 2.469(3) 11_667 ?
Bi1 O1 2.469(3) 6_554 ?
Bi1 O1 2.469(3) . ?
Bi1 O1 2.487(3) 9_667 ?
Bi1 O1 2.487(3) 7_544 ?
Bi1 O1 2.487(3) 4_454 ?
Bi1 O1 2.487(3) 14_547 ?
Mo1 O1 1.776(3) 11_567 ?
Mo1 O1 1.776(3) 16_667 ?
Mo1 O1 1.776(3) 6_464 ?
Mo1 O1 1.776(3) . ?
O1 Bi1 2.487(3) 9_667 ?

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
_geom_angle_publ_flag
O1 Bi1 O1 134.17(15) 16_657 11_667 ?
O1 Bi1 O1 98.72(6) 16_657 6_554 ?
O1 Bi1 O1 98.72(6) 11_667 6_554 ?
O1 Bi1 O1 98.72(6) 16_657 . ?
O1 Bi1 O1 98.72(6) 11_667 . ?
O1 Bi1 O1 134.17(15) 6_554 . ?
O1 Bi1 O1 151.60(13) 16_657 9_667 ?
O1 Bi1 O1 74.01(6) 11_667 9_667 ?
O1 Bi1 O1 68.59(7) 6_554 9_667 ?
O1 Bi1 O1 76.16(9) . 9_667 ?
O1 Bi1 O1 68.59(7) 16_657 7_544 ?
O1 Bi1 O1 76.16(9) 11_667 7_544 ?
O1 Bi1 O1 74.01(6) 6_554 7_544 ?
O1 Bi1 O1 151.60(13) . 7_544 ?
O1 Bi1 O1 127.03(9) 9_667 7_544 ?
O1 Bi1 O1 76.16(9) 16_657 4_454 ?
O1 Bi1 O1 68.59(7) 11_667 4_454 ?
O1 Bi1 O1 151.60(13) 6_554 4_454 ?
O1 Bi1 O1 74.01(6) . 4_454 ?
O1 Bi1 O1 127.03(9) 9_667 4_454 ?
O1 Bi1 O1 78.21(14) 7_544 4_454 ?
O1 Bi1 O1 74.01(6) 16_657 14_547 ?
O1 Bi1 O1 151.60(13) 11_667 14_547 ?
O1 Bi1 O1 76.16(9) 6_554 14_547 ?
O1 Bi1 O1 68.59(7) . 14_547 ?
O1 Bi1 O1 78.21(15) 9_667 14_547 ?
O1 Bi1 O1 127.03(9) 7_544 14_547 ?
O1 Bi1 O1 127.03(9) 4_454 14_547 ?
O1 Mo1 O1 114.4(2) 11_567 16_667 ?
O1 Mo1 O1 107.05(10) 11_567 6_464 ?
O1 Mo1 O1 107.05(10) 16_667 6_464 ?
O1 Mo1 O1 107.05(10) 11_567 . ?
O1 Mo1 O1 107.05(10) 16_667 . ?
O1 Mo1 O1 114.4(2) 6_464 . ?
Mo1 O1 Bi1 120.67(16) . . ?
Mo1 O1 Bi1 131.76(12) . 9_667 ?
Bi1 O1 Bi1 103.84(9) . 9_667 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mo1 O1 Bi1 38.55(16) 11_567 . . . ?
O1 Mo1 O1 Bi1 -84.6(2) 16_667 . . . ?
O1 Mo1 O1 Bi1 156.98(18) 6_464 . . . ?
O1 Mo1 O1 Bi1 -167.0(2) 11_567 . . 9_667 ?
O1 Mo1 O1 Bi1 69.91(10) 16_667 . . 9_667 ?
O1 Mo1 O1 Bi1 -48.52(16) 6_464 . . 9_667 ?

_refine_diff_density_max         0.786
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.150

_shelxl_version_number           2013-4

_shelx_res_file                  
;
TITL final in I4(1)/a
CELL 0.71073   5.23940   5.23940  11.56660  90.0000  90.0000  90.0000
ZERR    4.00   0.00220   0.00220   0.00470   0.0000   0.0000   0.0000
LATT 2
SYMM 0.5-X, -Y, 0.5+Z
SYMM 0.75-Y, 0.25+X, 0.25+Z
SYMM 0.75+Y, 0.75-X, 0.75+Z
SFAC O  Mo Bi
UNIT 16  4  2.20
L.S. 40
ACTA
BOND
CONF
FMAP 2
PLAN 20
SIZE 0.11 0.08 0.06
TEMP 23.00
WGHT    0.013100    1.141100
EXTI    0.054586
FVAR       0.17442   0.54947
BI1   3    0.500000    0.250000    0.875000    20.25000    0.01193    0.01193 =
         0.02007    0.00000    0.00000    0.00000
MO1   2    0.000000    0.750000    0.875000    10.25000    0.01122    0.01122 =
         0.01249    0.00000    0.00000    0.00000
O1    1    0.241528    0.598806    0.958124    11.00000    0.02945    0.01812 =
         0.01999   -0.00134   -0.00437    0.00430
HKLF 4

REM  final in I4(1)/a
REM R1 =  0.0180 for     176 Fo > 4sig(Fo)  and  0.0195 for all     192 data
REM     16 parameters refined using      0 restraints

END

WGHT      0.0131      1.1412

REM Highest difference peak  0.786,  deepest hole -0.468,  1-sigma level  0.150
Q1    1   0.3542  0.2704  0.8676  11.00000  0.05    0.79
Q2    1   0.1488  0.7164  0.8674  11.00000  0.05    0.67
Q3    1   0.5000  0.2500  0.9591  10.50000  0.05    0.60
Q4    1   0.0000  0.7500  0.9598  10.50000  0.05    0.36
Q5    1   0.1121  0.4988  1.0366  11.00000  0.05    0.24
Q6    1   0.4012  0.4904  1.0393  11.00000  0.05    0.24
Q7    1   0.2126  0.4041  0.9560  11.00000  0.05    0.22
Q8    1   0.4874  0.6420  0.9888  11.00000  0.05    0.21
Q9    1   0.1288  0.5360  0.9055  11.00000  0.05    0.20
Q10   1   0.1786  0.6588  1.0397  11.00000  0.05    0.19
Q11   1  -0.0324  0.6585  1.0029  11.00000  0.05    0.17
Q12   1   0.2437  0.7760  0.9601  11.00000  0.05    0.15
Q13   1   0.2372  0.5116  0.8754  11.00000  0.05    0.03
;
_shelx_res_checksum              4337
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_new2
_database_code_depnum_ccdc_archive 'CCDC 1422265'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi2 Mo3 O12'
_chemical_formula_weight         897.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   7.71500(10)
_cell_length_b                   11.5101(2)
_cell_length_c                   11.1237(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.3640(10)
_cell_angle_gamma                90.00
_cell_volume                     961.04(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      34.22

_exptl_crystal_description       ball
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    40.369
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.4314
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18848
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         27.00
_reflns_number_total             2092
_reflns_number_gt                2018
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0326P)²+1.9769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00596(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2092
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.99586(3) 0.362090(19) 0.75579(2) 0.01404(10) Uani 1 1 d . . .
Bi2 Bi 0.67580(3) 0.37011(2) 0.08372(2) 0.01509(10) Uani 1 1 d . . .
Mo2 Mo 0.68741(7) 0.15135(4) 0.60944(5) 0.01391(13) Uani 1 1 d . . .
Mo1 Mo 0.88419(7) 0.38886(5) 0.41660(5) 0.01405(13) Uani 1 1 d . . .
Mo3 Mo 0.46143(7) 0.36686(4) 0.69562(5) 0.01538(14) Uani 1 1 d . . .
O1 O 0.6926(5) 0.3155(4) 0.6983(4) 0.0197(9) Uani 1 1 d . . .
O2 O 0.2445(5) 0.2908(4) 0.6979(4) 0.0165(9) Uani 1 1 d . . .
O3 O 0.7117(5) 0.3005(4) 0.4345(4) 0.0203(9) Uani 1 1 d . . .
O4 O 0.9342(5) 0.1958(4) 0.6526(4) 0.0162(8) Uani 1 1 d . . .
O5 O 0.6796(6) 0.0526(4) 0.7227(4) 0.0220(9) Uani 1 1 d . . .
O6 O 0.9558(5) 0.4492(4) 0.5811(4) 0.0153(8) Uani 1 1 d . . .
O7 O 0.8196(5) 0.4465(4) 0.2561(4) 0.0158(8) Uani 1 1 d . . .
O8 O 1.0539(5) 0.2921(4) 0.4131(4) 0.0214(9) Uani 1 1 d . . .
O9 O 0.4961(6) 0.4407(4) 0.8347(4) 0.0217(9) Uani 1 1 d . . .
O10 O 0.4505(5) 0.2061(4) 0.5723(4) 0.0213(9) Uani 1 1 d . . .
O11 O 0.6935(6) 0.0638(4) 0.4811(4) 0.0215(9) Uani 1 1 d . . .
O12 O 0.3935(7) 0.4690(4) 0.5849(4) 0.0258(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.01567(14) 0.01233(15) 0.01406(15) -0.00028(7) 0.00333(9) -0.00073(7)
Bi2 0.01543(15) 0.01250(16) 0.01609(16) 0.00129(7) 0.00106(10) -0.00027(7)
Mo2 0.0137(2) 0.0089(2) 0.0196(3) -0.00155(19) 0.00490(19) -0.00031(17)
Mo1 0.0192(3) 0.0083(2) 0.0140(3) -0.00004(18) 0.00251(18) -0.00058(19)
Mo3 0.0141(3) 0.0111(3) 0.0214(3) 0.00079(18) 0.0051(2) 0.00011(17)
O1 0.0141(19) 0.014(2) 0.031(2) -0.0068(19) 0.0059(17) -0.0002(16)
O2 0.0123(18) 0.014(2) 0.023(2) -0.0060(17) 0.0037(16) -0.0022(15)
O3 0.022(2) 0.015(2) 0.024(2) -0.0009(17) 0.0065(18) -0.0027(17)
O4 0.0106(17) 0.015(2) 0.023(2) -0.0041(17) 0.0035(15) -0.0005(15)
O5 0.022(2) 0.018(2) 0.027(2) 0.0047(18) 0.0075(18) 0.0008(18)
O6 0.022(2) 0.010(2) 0.013(2) -0.0007(15) 0.0036(16) -0.0010(16)
O7 0.0182(19) 0.011(2) 0.016(2) -0.0001(16) 0.0004(16) 0.0000(16)
O8 0.024(2) 0.013(2) 0.027(2) 0.0015(17) 0.0055(19) 0.0009(17)
O9 0.020(2) 0.018(2) 0.026(2) 0.0023(18) 0.0023(18) -0.0005(17)
O10 0.0141(19) 0.016(2) 0.034(3) 0.0038(18) 0.0055(18) 0.0008(16)
O11 0.024(2) 0.014(2) 0.024(2) -0.0041(18) 0.0006(18) 0.0022(17)
O12 0.036(2) 0.018(2) 0.026(2) 0.0035(19) 0.013(2) 0.003(2)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O6 2.145(4) . ?
Bi1 O4 2.226(4) . ?
Bi1 O2 2.311(4) 1_655 ?
Bi1 O1 2.341(4) . ?
Bi1 O5 2.617(4) 2_656 ?
Bi1 O7 2.643(4) 3_766 ?
Bi1 O11 2.751(4) 4_666 ?
Bi2 O7 2.167(4) . ?
Bi2 O2 2.240(4) 4_665 ?
Bi2 O4 2.302(4) 4_565 ?
Bi2 O10 2.324(4) 4_665 ?
Bi2 O11 2.616(4) 2_655 ?
Bi2 O8 2.673(4) 4_565 ?
Mo2 O5 1.707(4) . ?
Mo2 O11 1.756(4) . ?
Mo2 O10 1.886(4) . ?
Mo2 O4 1.922(4) . ?
Mo2 O1 2.128(4) . ?
Mo1 O3 1.723(4) . ?
Mo1 O8 1.726(4) . ?
Mo1 O7 1.861(4) . ?
Mo1 O6 1.915(4) . ?
Mo1 O6 2.233(4) 3_766 ?
Mo3 O12 1.696(5) . ?
Mo3 O9 1.730(5) . ?
Mo3 O1 1.873(4) . ?
Mo3 O2 1.894(4) . ?
Mo3 O10 2.293(5) . ?
O2 Bi2 2.240(4) 4_566 ?
O2 Bi1 2.311(4) 1_455 ?
O4 Bi2 2.302(4) 4_666 ?
O5 Bi1 2.617(4) 2_646 ?
O6 Mo1 2.232(4) 3_766 ?
O7 Bi1 2.643(4) 3_766 ?
O8 Bi2 2.673(4) 4_666 ?
O10 Bi2 2.324(4) 4_566 ?
O11 Bi2 2.616(4) 2_645 ?
O11 Bi1 2.751(4) 4_565 ?

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
_geom_angle_publ_flag
O6 Bi1 O4 88.05(15) . . ?
O6 Bi1 O2 82.46(15) . 1_655 ?
O4 Bi1 O2 69.12(14) . 1_655 ?
O6 Bi1 O1 86.21(16) . . ?
O4 Bi1 O1 65.22(14) . . ?
O2 Bi1 O1 133.19(14) 1_655 . ?
O6 Bi1 O5 73.85(15) . 2_656 ?
O4 Bi1 O5 135.59(14) . 2_656 ?
O2 Bi1 O5 143.45(14) 1_655 2_656 ?
O1 Bi1 O5 73.24(14) . 2_656 ?
O6 Bi1 O7 62.05(14) . 3_766 ?
O4 Bi1 O7 138.11(14) . 3_766 ?
O2 Bi1 O7 77.90(13) 1_655 3_766 ?
O1 Bi1 O7 133.89(14) . 3_766 ?
O5 Bi1 O7 66.55(14) 2_656 3_766 ?
O6 Bi1 O11 127.88(14) . 4_666 ?
O4 Bi1 O11 138.06(14) . 4_666 ?
O2 Bi1 O11 92.46(14) 1_655 4_666 ?
O1 Bi1 O11 128.94(14) . 4_666 ?
O5 Bi1 O11 81.15(14) 2_656 4_666 ?
O7 Bi1 O11 66.16(13) 3_766 4_666 ?
O7 Bi2 O2 80.08(15) . 4_665 ?
O7 Bi2 O4 97.32(15) . 4_565 ?
O2 Bi2 O4 69.05(15) 4_665 4_565 ?
O7 Bi2 O10 85.10(15) . 4_665 ?
O2 Bi2 O10 67.63(15) 4_665 4_665 ?
O4 Bi2 O10 135.47(16) 4_565 4_665 ?
O7 Bi2 O11 75.36(15) . 2_655 ?
O2 Bi2 O11 143.65(14) 4_665 2_655 ?
O4 Bi2 O11 140.00(14) 4_565 2_655 ?
O10 Bi2 O11 83.80(15) 4_665 2_655 ?
O7 Bi2 O8 159.30(14) . 4_565 ?
O2 Bi2 O8 79.83(14) 4_665 4_565 ?
O4 Bi2 O8 80.05(14) 4_565 4_565 ?
O10 Bi2 O8 82.72(14) 4_665 4_565 ?
O11 Bi2 O8 119.62(14) 2_655 4_565 ?
O5 Mo2 O11 103.3(2) . . ?
O5 Mo2 O10 100.7(2) . . ?
O11 Mo2 O10 102.7(2) . . ?
O5 Mo2 O4 101.2(2) . . ?
O11 Mo2 O4 98.32(19) . . ?
O10 Mo2 O4 145.02(19) . . ?
O5 Mo2 O1 104.4(2) . . ?
O11 Mo2 O1 152.3(2) . . ?
O10 Mo2 O1 73.65(18) . . ?
O4 Mo2 O1 74.72(16) . . ?
O3 Mo1 O8 103.4(2) . . ?
O3 Mo1 O7 106.18(19) . . ?
O8 Mo1 O7 104.16(19) . . ?
O3 Mo1 O6 99.41(19) . . ?
O8 Mo1 O6 101.69(19) . . ?
O7 Mo1 O6 137.84(18) . . ?
O3 Mo1 O6 158.68(18) . 3_766 ?
O8 Mo1 O6 96.80(18) . 3_766 ?
O7 Mo1 O6 74.83(16) . 3_766 ?
O6 Mo1 O6 69.49(18) . 3_766 ?
O12 Mo3 O9 105.5(2) . . ?
O12 Mo3 O1 111.3(2) . . ?
O9 Mo3 O1 101.01(19) . . ?
O12 Mo3 O2 101.8(2) . . ?
O9 Mo3 O2 99.75(19) . . ?
O1 Mo3 O2 134.04(18) . . ?
O12 Mo3 O10 99.3(2) . . ?
O9 Mo3 O10 155.16(18) . . ?
O1 Mo3 O10 69.99(16) . . ?
O2 Mo3 O10 74.03(15) . . ?
Mo3 O1 Mo2 110.93(19) . . ?
Mo3 O1 Bi1 145.1(2) . . ?
Mo2 O1 Bi1 103.94(16) . . ?
Mo3 O2 Bi2 117.94(19) . 4_566 ?
Mo3 O2 Bi1 129.3(2) . 1_455 ?
Bi2 O2 Bi1 110.40(16) 4_566 1_455 ?
Mo2 O4 Bi1 116.04(19) . . ?
Mo2 O4 Bi2 131.4(2) . 4_666 ?
Bi1 O4 Bi2 111.21(16) . 4_666 ?
Mo2 O5 Bi1 137.1(2) . 2_646 ?
Mo1 O6 Bi1 130.2(2) . . ?
Mo1 O6 Mo1 110.51(18) . 3_766 ?
Bi1 O6 Mo1 114.61(17) . 3_766 ?
Mo1 O7 Bi2 132.3(2) . . ?
Mo1 O7 Bi1 108.49(17) . 3_766 ?
Bi2 O7 Bi1 117.72(17) . 3_766 ?
Mo1 O8 Bi2 125.4(2) . 4_666 ?
Mo2 O10 Mo3 103.82(19) . . ?
Mo2 O10 Bi2 135.4(2) . 4_566 ?
Mo3 O10 Bi2 100.35(16) . 4_566 ?
Mo2 O11 Bi2 142.9(2) . 2_645 ?
Mo2 O11 Bi1 116.7(2) . 4_565 ?
Bi2 O11 Bi1 100.41(14) 2_645 4_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.841
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.434
