#------------------------------------------------------------------------------
#$Date: 2021-10-15 01:13:57 +0300 (Fri, 15 Oct 2021) $
#$Revision: 269952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564924.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_1564924
loop_
_publ_author_name
'Dütsch, Luis'
'Riesinger, Christoph'
'Balazs, Gabor'
'Seidl, Michael'
'Scheer, Manfred'
_publ_section_title
;
 Structural Diversity of Mixed Polypnictogen Complexes: Dicationic E2E'2
 (E, E' = P, As, Sb, Bi) Chains, Cycles and Cages Stabilized by Transition
 Metals
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04924K
_journal_year                    2021
_chemical_formula_moiety         'C28 H20 Bi2 Mo4 O8 Sb2, 2(Al C16 F36 O4)'
_chemical_formula_sum            'C60 H20 Al2 Bi2 F72 Mo4 O16 Sb2'
_chemical_formula_weight         3463.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-29
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2021-08-24 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5124(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.58714(13)
_cell_length_b                   22.64745(18)
_cell_length_c                   25.9896(2)
_cell_measurement_reflns_used    51577
_cell_measurement_temperature    110.00(12)
_cell_measurement_theta_max      74.1330
_cell_measurement_theta_min      2.2740
_cell_volume                     9174.20(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  34.00   1.00   10.00    --  -43.39  19.00-180.00   39
  2  ω     -5.00  34.00   1.00   10.00    --  -43.39  19.00 -30.00   39
  3  ω    -22.00  28.00   1.00   10.00    --  -43.39  38.00  30.00   50
  4  ω     61.00 133.00   1.00   10.00    --   43.39 178.00-120.00   72
  5  ω    103.00 178.00   1.00   40.00    --  104.50  77.00-150.00   75
  6  ω     34.00  72.00   1.00   40.00    --  104.50 -45.00-180.00   38
  7  ω     31.00  57.00   1.00   40.00    --  104.50 -30.00  60.00   26
  8  ω     35.00  93.00   1.00   40.00    --  104.50 -61.00 -30.00   58
  9  ω    103.00 178.00   1.00   40.00    --  104.50  77.00 -90.00   75
 10  ω     31.00 112.00   1.00   40.00    --  104.50-125.00  90.00   81
 11  ω     78.00 174.00   1.00   40.00    --  104.50  61.00   0.00   96
 12  ω     34.00  72.00   1.00   40.00    --  104.50 -45.00 -90.00   38
 13  ω     35.00  93.00   1.00   40.00    --  104.50 -61.00-120.00   58
 14  ω     31.00  57.00   1.00   40.00    --  104.50 -30.00 150.00   26
 15  ω   -113.00 -18.00   1.00   10.00    --  -43.39 -57.00-120.00   95
 16  ω   -113.00 -18.00   1.00   10.00    --  -43.39 -57.00 150.00   95
 17  ω   -113.00 -18.00   1.00   10.00    --  -43.39 -57.00  30.00   95
 18  ω     65.00 109.00   1.00   40.00    --  104.50  15.00 150.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0525189000
_diffrn_orient_matrix_UB_12      0.0443128000
_diffrn_orient_matrix_UB_13      -0.0199151000
_diffrn_orient_matrix_UB_21      0.0696412000
_diffrn_orient_matrix_UB_22      0.0236787000
_diffrn_orient_matrix_UB_23      -0.0260704000
_diffrn_orient_matrix_UB_31      -0.0192636000
_diffrn_orient_matrix_UB_32      -0.0354121000
_diffrn_orient_matrix_UB_33      -0.0423515000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84463
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         74.128
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.899
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_description       block
_exptl_crystal_F_000             6472
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.086
_refine_diff_density_max         2.412
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1694
_refine_ls_number_reflns         24730
_refine_ls_number_restraints     656
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0592P)²+83.6952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23965
_reflns_number_total             24730
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04924k2.cif
_cod_data_source_block           ld364_mp_abs_gaus
_cod_database_code               1564924
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C60H20Al2Bi2F72Mo4O16Sb2
_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.
;
_shelx_estimated_absorpt_t_max   0.381
_shelx_estimated_absorpt_t_min   0.078
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C65-C35 \\sim C66-C65 \\sim C65-C30 \\sim C67-C65 \\sim C68-C65 \\sim C65-C29
 with sigma of 0.02
 F64-C70 \\sim F164-C70 \\sim F65-C70 \\sim F165-C70 \\sim F66-C70 \\sim
F166-C70
 with sigma of 0.02
 Bi1-Sb1 \\sim Bi1A-Sb1A
 with sigma of 0.02
 C69-C172 \\sim C72-C69 \\sim C69-C171 \\sim C71-C69 \\sim C70-C69
 with sigma of 0.02
 F68-C71 \\sim F67-C71 \\sim F69-C71
 with sigma of 0.02
 F168-C171 \\sim F167-C171 \\sim F69-C171
 with sigma of 0.02
 F170-C172 \\sim F172-C172 \\sim F171-C172 \\sim F72-C72 \\sim F70-C72 \\sim
F71-C72
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C18 \\sim C18A \\sim C19 \\sim C19A \\sim C15 \\sim C15A \\sim C16 \\sim C16A
\\sim C17A \\sim C17: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C70 \\sim F64 \\sim F164 \\sim F65 \\sim F165 \\sim F166 \\sim F66: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
Sb2A \\sim Bi2 \\sim Sb2 \\sim Bi2A \\sim Bi1 \\sim Sb1A \\sim Sb1 \\sim Bi1A:
within 3.4A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.4A
C171 \\sim C71 \\sim C69 \\sim C72 \\sim C172 \\sim C70: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F167 \\sim C171 \\sim F168: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C66 \\sim C35 \\sim C65 \\sim C67 \\sim C30 \\sim C68 \\sim C29: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F58 \\sim F77 \\sim C67 \\sim C30 \\sim F59 \\sim F76: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F78 \\sim C35 \\sim F79 \\sim F80: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C172 \\sim F171 \\sim F172 \\sim F170: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
F72 \\sim C72 \\sim F70 \\sim F71: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
F67 \\sim F68 \\sim C71 \\sim F69: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
4. Others
 Sof(Bi2A)=Sof(Sb2A)=Sof(Sb1A)=Sof(Bi1A)=1-FVAR(1)
 Sof(Bi1)=Sof(Bi2)=Sof(Sb1)=Sof(Sb2)=FVAR(1)
 Fixed Sof: C15(0.59) H15(0.59) C16(0.59) H16(0.59) C17(0.59) H17(0.59)
 C18(0.59) H18(0.59) C19(0.59) H19(0.59) F64(0.48) F65(0.48) F66(0.48)
 F67(0.48) F68(0.48) F70(0.48) F71(0.48) F72(0.48) C71(0.48) C72(0.48)
 F164(0.52) F165(0.52) F166(0.52) F167(0.52) F168(0.52) F170(0.52) F171(0.52)
 F172(0.52) C171(0.52) C172(0.52) F55(0.72) F56(0.72) F57(0.72) F58(0.72)
 F59(0.72) F61(0.72) F62(0.72) F63(0.72) C66(0.72) C67(0.72) C68(0.72)
 F73(0.28) F74(0.28) F75(0.28) F76(0.28) F77(0.28) F78(0.28) F79(0.28)
 F80(0.28) C29(0.28) C30(0.28) C35(0.28) C15A(0.41) H15A(0.41) C17A(0.41)
 H17A(0.41) C18A(0.41) H18A(0.41) C19A(0.41) H19A(0.41) C16A(0.41) H16A(0.41)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C15A(H15A), C17A(H17A), C18A(H18A), C19A(H19A),
 C16A(H16A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.316
_oxdiff_exptl_absorpt_empirical_full_min 0.626
loop_
_space_group_symop_operation_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_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 0.87681(5) 0.27537(5) 0.53543(4) 0.02733(14) Uani 0.759(3) 1 d D U P A 1
Bi2 Bi 0.72778(8) 0.18948(6) 0.66388(5) 0.02932(17) Uani 0.759(3) 1 d . U P A 1
Sb1 Sb 0.70850(13) 0.30180(11) 0.58343(8) 0.0225(3) Uani 0.759(3) 1 d D U P A 1
Sb2 Sb 0.73746(10) 0.16589(10) 0.55108(7) 0.0222(3) Uani 0.759(3) 1 d . U P A 1
Mo1 Mo 0.85109(3) 0.37162(2) 0.60464(2) 0.02626(11) Uani 1 1 d . . . . .
Mo2 Mo 0.76357(3) 0.35647(2) 0.49284(2) 0.02472(10) Uani 1 1 d . . . . .
Mo3 Mo 0.60624(3) 0.11904(3) 0.61158(2) 0.03136(12) Uani 1 1 d . . . . .
Mo4 Mo 0.80656(3) 0.08615(2) 0.62267(2) 0.02379(10) Uani 1 1 d . . . . .
Al1 Al 0.74557(11) 0.73598(8) 0.57724(7) 0.0220(3) Uani 1 1 d . . . . .
Al2 Al 0.20241(12) 0.90675(9) 0.74110(7) 0.0233(3) Uani 1 1 d . . . . .
F1 F 0.5344(3) 0.5749(2) 0.5515(2) 0.0473(12) Uani 1 1 d . . . . .
F2 F 0.5818(4) 0.6372(2) 0.6069(2) 0.0484(12) Uani 1 1 d . . . . .
F3 F 0.6549(3) 0.5598(2) 0.58916(18) 0.0381(9) Uani 1 1 d . . . . .
F4 F 0.7625(3) 0.5675(2) 0.51032(19) 0.0434(11) Uani 1 1 d . . . . .
F5 F 0.6435(4) 0.5513(2) 0.47208(19) 0.0438(11) Uani 1 1 d . . . . .
F6 F 0.7236(4) 0.6231(2) 0.44711(19) 0.0490(12) Uani 1 1 d . . . . .
F7 F 0.5348(3) 0.6440(3) 0.4658(2) 0.0499(13) Uani 1 1 d . . . . .
F8 F 0.6245(3) 0.7158(3) 0.4690(3) 0.0579(16) Uani 1 1 d . . . . .
F9 F 0.5340(3) 0.7038(2) 0.5280(2) 0.0488(12) Uani 1 1 d . . . . .
F10 F 0.5386(4) 0.8237(3) 0.5643(3) 0.0657(17) Uani 1 1 d . . . . .
F11 F 0.6422(4) 0.8833(2) 0.5771(2) 0.0544(13) Uani 1 1 d . . . . .
F12 F 0.5295(5) 0.8885(3) 0.6234(3) 0.077(2) Uani 1 1 d . . . . .
F13 F 0.6675(5) 0.8918(3) 0.6880(3) 0.073(2) Uani 1 1 d . . . . .
F14 F 0.7643(4) 0.8478(3) 0.6450(2) 0.0533(13) Uani 1 1 d . . . . .
F15 F 0.7148(6) 0.8069(3) 0.7131(2) 0.071(2) Uani 1 1 d . . . . .
F16 F 0.4860(5) 0.7632(4) 0.6463(4) 0.089(3) Uani 1 1 d . . . . .
F17 F 0.5301(6) 0.8194(4) 0.7098(3) 0.102(3) Uani 1 1 d . . . . .
F18 F 0.5817(6) 0.7331(3) 0.6983(3) 0.078(2) Uani 1 1 d . . . . .
F19 F 0.9237(3) 0.7721(3) 0.43497(18) 0.0435(11) Uani 1 1 d . . . . .
F20 F 0.7954(3) 0.7373(2) 0.43383(17) 0.0384(10) Uani 1 1 d . . . . .
F21 F 0.8819(3) 0.7132(2) 0.49449(19) 0.0418(10) Uani 1 1 d . . . . .
F22 F 0.9434(4) 0.8763(3) 0.4891(2) 0.0557(14) Uani 1 1 d . . . . .
F23 F 0.9586(3) 0.8038(3) 0.54136(19) 0.0443(11) Uani 1 1 d . . . . .
F24 F 0.8763(4) 0.8754(2) 0.5613(2) 0.0483(12) Uani 1 1 d . . . . .
F25 F 0.8173(4) 0.8659(2) 0.41844(18) 0.0456(11) Uani 1 1 d . . . . .
F26 F 0.7619(4) 0.9048(2) 0.4861(2) 0.0504(13) Uani 1 1 d . . . . .
F27 F 0.6988(3) 0.8327(3) 0.4488(2) 0.0486(12) Uani 1 1 d . . . . .
F28 F 1.0024(4) 0.6825(3) 0.5885(3) 0.0669(19) Uani 1 1 d . . . . .
F29 F 0.8982(4) 0.6244(3) 0.5723(2) 0.0574(15) Uani 1 1 d . . . . .
F30 F 0.9838(4) 0.6066(3) 0.6353(2) 0.0565(14) Uani 1 1 d . . . . .
F31 F 0.8707(4) 0.6223(3) 0.7172(2) 0.0626(17) Uani 1 1 d . . . . .
F32 F 0.7960(4) 0.6020(2) 0.6503(2) 0.0526(13) Uani 1 1 d . . . . .
F33 F 0.7623(4) 0.6757(3) 0.6977(3) 0.0577(15) Uani 1 1 d . . . . .
F34 F 1.0037(4) 0.6956(3) 0.7022(3) 0.0701(19) Uani 1 1 d . . . . .
F35 F 0.8929(5) 0.7481(3) 0.7190(2) 0.0616(16) Uani 1 1 d . . . . .
F36 F 0.9725(5) 0.7705(3) 0.6556(3) 0.072(2) Uani 1 1 d . . . . .
F37 F 0.1515(4) 1.0033(2) 0.57827(18) 0.0434(11) Uani 1 1 d . . . . .
F38 F 0.2534(3) 1.0143(2) 0.63356(19) 0.0426(10) Uani 1 1 d . . . . .
F39 F 0.1236(3) 1.0041(2) 0.65924(18) 0.0389(9) Uani 1 1 d . . . . .
F40 F 0.1288(3) 0.8932(2) 0.54484(16) 0.0384(10) Uani 1 1 d . . . . .
F41 F 0.0427(3) 0.9121(2) 0.60809(17) 0.0357(9) Uani 1 1 d . . . . .
F42 F 0.1135(3) 0.8307(2) 0.60599(17) 0.0354(9) Uani 1 1 d . . . . .
F43 F 0.2946(3) 0.9323(2) 0.55985(16) 0.0396(10) Uani 1 1 d . . . . .
F44 F 0.2833(3) 0.8441(2) 0.59104(17) 0.0381(10) Uani 1 1 d . . . . .
F45 F 0.3434(3) 0.9122(3) 0.63573(18) 0.0425(11) Uani 1 1 d . . . . .
F46 F 0.4797(3) 1.0281(2) 0.77862(19) 0.0444(11) Uani 1 1 d . . . . .
F47 F 0.4139(4) 1.0303(3) 0.7057(2) 0.0524(14) Uani 1 1 d . . . . .
F48 F 0.4555(3) 0.9479(2) 0.73776(18) 0.0400(10) Uani 1 1 d . . . . .
F49 F 0.3721(4) 1.0167(3) 0.86307(19) 0.0539(14) Uani 1 1 d . . . . .
F50 F 0.4091(3) 0.9318(2) 0.83571(19) 0.0435(11) Uani 1 1 d . . . . .
F51 F 0.2769(4) 0.9492(3) 0.8510(2) 0.0592(16) Uani 1 1 d . . . . .
F52 F 0.3398(5) 1.0973(3) 0.7885(3) 0.0666(18) Uani 1 1 d . . . . .
F53 F 0.2225(4) 1.0537(3) 0.8085(2) 0.0626(17) Uani 1 1 d . . . . .
F54 F 0.2544(5) 1.0652(3) 0.7291(2) 0.0622(17) Uani 1 1 d . . . . .
F69 F -0.0295(4) 0.9127(4) 0.8696(2) 0.0655(18) Uani 1 1 d D U . . .
O1 O 1.0355(4) 0.3882(3) 0.5586(3) 0.0510(16) Uani 1 1 d . . . . .
O2 O 0.9233(5) 0.2768(3) 0.6813(3) 0.0543(17) Uani 1 1 d . . . . .
O3 O 0.6327(4) 0.4479(3) 0.5375(2) 0.0382(11) Uani 1 1 d . . . . .
O4 O 0.9049(4) 0.4551(3) 0.4827(3) 0.0524(16) Uani 1 1 d . . . . .
O5 O 0.6108(4) 0.0176(3) 0.5292(2) 0.0515(16) Uani 1 1 d . . . . .
O6 O 0.6193(4) 0.0211(3) 0.6972(2) 0.0393(12) Uani 1 1 d . . . . .
O7 O 0.7974(5) 0.0670(3) 0.7421(2) 0.0508(16) Uani 1 1 d . . . . .
O8 O 0.9691(4) 0.1641(3) 0.6393(3) 0.0496(15) Uani 1 1 d . . . . .
O9 O 0.7143(3) 0.6712(2) 0.5480(2) 0.0308(10) Uani 1 1 d . . . . .
O10 O 0.6599(3) 0.7612(2) 0.6124(2) 0.0330(10) Uani 1 1 d . . . . .
O11 O 0.7700(3) 0.7911(2) 0.53322(19) 0.0308(10) Uani 1 1 d . . . . .
O12 O 0.8354(3) 0.7226(2) 0.6150(2) 0.0316(10) Uani 1 1 d . . . . .
O13 O 0.1877(3) 0.8970(2) 0.67537(17) 0.0307(10) Uani 1 1 d . . . . .
O14 O 0.2893(3) 0.9525(2) 0.74846(19) 0.0317(10) Uani 1 1 d . . . . .
O15 O 0.2149(3) 0.8380(2) 0.76887(19) 0.0315(10) Uani 1 1 d . . . . .
O16 O 0.1149(3) 0.9410(3) 0.76806(19) 0.0349(11) Uani 1 1 d . . . . .
C1 C 0.7955(5) 0.4086(4) 0.6792(3) 0.0362(15) Uani 1 1 d . . . . .
H1 H 0.773471 0.382306 0.704269 0.043 Uiso 1 1 calc R U . . .
C2 C 0.7478(5) 0.4346(4) 0.6386(3) 0.0360(15) Uani 1 1 d . . . . .
H2 H 0.688445 0.428799 0.631640 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8037(5) 0.4707(3) 0.6103(3) 0.0347(14) Uani 1 1 d . . . . .
H3 H 0.788599 0.493664 0.580982 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8873(5) 0.4667(4) 0.6332(3) 0.0392(16) Uani 1 1 d . . . . .
H4 H 0.937736 0.486223 0.621948 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8807(5) 0.4282(4) 0.6761(3) 0.0410(17) Uani 1 1 d . . . . .
H5 H 0.926159 0.417428 0.698862 0.049 Uiso 1 1 calc R U . . .
C6 C 0.9680(5) 0.3803(4) 0.5736(3) 0.0350(15) Uani 1 1 d . . . . .
C7 C 0.8979(6) 0.3101(4) 0.6506(3) 0.0402(17) Uani 1 1 d . . . . .
C8 C 0.7915(5) 0.3515(4) 0.4059(3) 0.0384(16) Uani 1 1 d . . . . .
H8 H 0.844357 0.365330 0.392573 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7733(6) 0.2937(4) 0.4211(3) 0.0418(18) Uani 1 1 d . . . . .
H9 H 0.811786 0.261195 0.419701 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6878(6) 0.2918(4) 0.4391(3) 0.0401(17) Uani 1 1 d . . . . .
H10 H 0.659231 0.257935 0.451933 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6525(5) 0.3488(4) 0.4347(3) 0.0364(15) Uani 1 1 d . . . . .
H11 H 0.596102 0.360373 0.443892 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7169(5) 0.3857(4) 0.4138(3) 0.0361(15) Uani 1 1 d . . . . .
H12 H 0.710929 0.426599 0.406431 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6843(4) 0.4157(3) 0.5236(3) 0.0290(12) Uani 1 1 d . . . . .
C14 C 0.8567(5) 0.4185(4) 0.4896(3) 0.0375(15) Uani 1 1 d . . . . .
C15 C 0.4786(13) 0.1436(14) 0.6499(9) 0.041(3) Uani 0.59 1 d . U P A 1
H15 H 0.472951 0.136016 0.685640 0.049 Uiso 0.59 1 calc R U P A 1
C16 C 0.4605(18) 0.1109(9) 0.6141(13) 0.041(3) Uani 0.59 1 d . U P A 1
H16 H 0.432510 0.074373 0.620394 0.049 Uiso 0.59 1 calc R U P A 1
C17 C 0.4813(12) 0.1275(8) 0.5630(8) 0.042(3) Uani 0.59 1 d . U P A 1
H17 H 0.476503 0.106159 0.531696 0.051 Uiso 0.59 1 calc R U P A 1
C18 C 0.5115(11) 0.1856(8) 0.5728(7) 0.042(3) Uani 0.59 1 d . U P A 1
H18 H 0.529651 0.213027 0.547502 0.050 Uiso 0.59 1 calc R U P A 1
C19 C 0.5101(11) 0.1958(9) 0.6261(7) 0.042(3) Uani 0.59 1 d . U P A 1
H19 H 0.527168 0.231016 0.643169 0.051 Uiso 0.59 1 calc R U P A 1
C20 C 0.6158(5) 0.0536(4) 0.5596(3) 0.0381(16) Uani 1 1 d . . . . .
C21 C 0.6189(4) 0.0576(3) 0.6666(3) 0.0312(13) Uani 1 1 d . . . . .
C22 C 0.8152(5) 0.0239(3) 0.5514(3) 0.0336(14) Uani 1 1 d . . . . .
H22 H 0.787827 0.033638 0.519753 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8985(5) 0.0411(4) 0.5668(3) 0.0357(15) Uani 1 1 d . . . . .
H23 H 0.937380 0.063940 0.547115 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9138(5) 0.0181(4) 0.6166(3) 0.0377(16) Uani 1 1 d . . . . .
H24 H 0.964540 0.023153 0.636602 0.045 Uiso 1 1 calc R U . . .
C25 C 0.8400(5) -0.0135(3) 0.6312(3) 0.0351(15) Uani 1 1 d . . . . .
H25 H 0.832640 -0.033723 0.662935 0.042 Uiso 1 1 calc R U . . .
C26 C 0.7794(5) -0.0102(3) 0.5913(3) 0.0342(14) Uani 1 1 d . . . . .
H26 H 0.724111 -0.027841 0.591001 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7976(5) 0.0764(4) 0.6989(3) 0.0345(15) Uani 1 1 d . . . . .
C28 C 0.9078(5) 0.1396(4) 0.6341(3) 0.0366(15) Uani 1 1 d . . . . .
C41 C 0.6523(4) 0.6378(3) 0.5265(3) 0.0275(12) Uani 1 1 d . . . . .
C42 C 0.6050(5) 0.6025(3) 0.5693(3) 0.0330(14) Uani 1 1 d . . . . .
C43 C 0.6961(5) 0.5937(3) 0.4886(3) 0.0337(14) Uani 1 1 d . . . . .
C44 C 0.5852(5) 0.6753(4) 0.4962(3) 0.0365(15) Uani 1 1 d . . . . .
C45 C 0.6241(5) 0.8057(4) 0.6387(3) 0.0390(16) Uani 1 1 d . . . . .
C46 C 0.5820(6) 0.8507(4) 0.6007(4) 0.047(2) Uani 1 1 d . . . . .
C47 C 0.6931(7) 0.8396(4) 0.6711(3) 0.048(2) Uani 1 1 d . . . . .
C48 C 0.5529(9) 0.7791(6) 0.6733(5) 0.068(3) Uani 1 1 d . . . . .
C49 C 0.8244(4) 0.8101(3) 0.4974(3) 0.0258(11) Uani 1 1 d . . . . .
C50 C 0.8569(4) 0.7575(4) 0.4636(3) 0.0311(13) Uani 1 1 d . . . . .
C51 C 0.9019(5) 0.8419(4) 0.5225(3) 0.0355(15) Uani 1 1 d . . . . .
C52 C 0.7744(5) 0.8540(4) 0.4619(3) 0.0355(15) Uani 1 1 d . . . . .
C53 C 0.8833(4) 0.6872(3) 0.6442(3) 0.0308(13) Uani 1 1 d . . . . .
C54 C 0.9409(5) 0.6478(4) 0.6097(3) 0.0438(19) Uani 1 1 d . . . . .
C55 C 0.8273(5) 0.6455(3) 0.6783(3) 0.0346(14) Uani 1 1 d . . . . .
C56 C 0.9393(6) 0.7263(5) 0.6810(3) 0.050(2) Uani 1 1 d . . . . .
C57 C 0.1922(4) 0.9177(3) 0.6276(2) 0.0251(11) Uani 1 1 d . . . . .
C58 C 0.1801(5) 0.9859(3) 0.6243(3) 0.0318(13) Uani 1 1 d . . . . .
C59 C 0.1187(5) 0.8873(3) 0.5960(3) 0.0291(12) Uani 1 1 d . . . . .
C60 C 0.2802(4) 0.9020(4) 0.6031(3) 0.0312(13) Uani 1 1 d . . . . .
C61 C 0.3340(5) 0.9927(3) 0.7758(3) 0.0305(13) Uani 1 1 d . . . . .
C62 C 0.4232(5) 0.9996(4) 0.7493(3) 0.0354(15) Uani 1 1 d . . . . .
C63 C 0.3475(5) 0.9736(4) 0.8326(3) 0.0400(17) Uani 1 1 d . . . . .
C64 C 0.2878(6) 1.0533(4) 0.7754(3) 0.0448(19) Uani 1 1 d . . . . .
C65 C 0.2539(4) 0.7854(3) 0.7703(2) 0.0338(13) Uani 1 1 d D U . . .
C69 C 0.0360(5) 0.9348(4) 0.7890(3) 0.0480(17) Uani 1 1 d D U . . .
F64 F -0.0361(11) 0.9943(10) 0.7328(5) 0.082(4) Uani 0.48 1 d D U P B 1
F65 F 0.0393(8) 1.0438(6) 0.7858(6) 0.075(3) Uani 0.48 1 d D U P B 1
F66 F -0.0775(10) 1.0077(9) 0.8138(7) 0.068(3) Uani 0.48 1 d D U P B 1
F67 F 0.0716(10) 0.9824(9) 0.8703(5) 0.084(5) Uani 0.48 1 d D U P C 1
F68 F 0.1059(9) 0.8886(9) 0.8578(5) 0.063(4) Uani 0.48 1 d D U P C 1
F70 F 0.0106(11) 0.8362(8) 0.7893(9) 0.092(5) Uani 0.48 1 d D U P D 1
F71 F -0.0079(10) 0.8864(10) 0.7148(6) 0.071(4) Uani 0.48 1 d D U P D 1
F72 F -0.1025(10) 0.8989(10) 0.7720(9) 0.064(5) Uani 0.48 1 d D U P D 1
C70 C -0.0097(6) 0.9941(5) 0.7849(4) 0.073(2) Uani 1 1 d D U . . .
C71 C 0.0457(8) 0.9301(7) 0.8482(5) 0.058(3) Uani 0.48 1 d D U P C 1
C72 C -0.0198(11) 0.8847(8) 0.7657(6) 0.065(3) Uani 0.48 1 d D U P D 1
F164 F -0.0022(11) 1.0230(8) 0.7414(6) 0.081(3) Uani 0.52 1 d D U P B 2
F165 F 0.0247(8) 1.0230(7) 0.8267(5) 0.079(3) Uani 0.52 1 d D U P B 2
F166 F -0.0915(8) 0.9870(8) 0.7995(7) 0.073(4) Uani 0.52 1 d D U P B 2
F167 F 0.1047(8) 0.9286(9) 0.8682(4) 0.068(4) Uani 0.52 1 d D U P C 2
F168 F 0.0503(8) 0.8466(6) 0.8403(6) 0.068(3) Uani 0.52 1 d D U P C 2
F170 F 0.0227(9) 0.8450(8) 0.7403(7) 0.088(5) Uani 0.52 1 d D U P C 2
F171 F -0.0457(10) 0.9195(12) 0.7118(5) 0.100(5) Uani 0.52 1 d D U P C 2
F172 F -0.0896(11) 0.8710(11) 0.7789(9) 0.081(5) Uani 0.52 1 d D U P C 2
C171 C 0.0407(7) 0.9040(6) 0.8422(5) 0.050(3) Uani 0.52 1 d D U P C 2
C172 C -0.0207(10) 0.8935(8) 0.7553(6) 0.065(3) Uani 0.52 1 d D U P C 2
F55 F 0.2739(6) 0.6993(3) 0.7148(3) 0.0514(18) Uani 0.72 1 d . . P E 1
F56 F 0.3100(9) 0.7837(5) 0.6838(5) 0.038(2) Uani 0.72 1 d . . P E 1
F57 F 0.1772(6) 0.7620(4) 0.6919(4) 0.040(2) Uani 0.72 1 d . . P E 1
F58 F 0.2494(6) 0.6941(4) 0.8181(4) 0.054(2) Uani 0.72 1 d . U P F 1
F59 F 0.1304(6) 0.7259(4) 0.7828(4) 0.048(2) Uani 0.72 1 d . U P F 1
F60 F 0.1830(4) 0.7674(3) 0.84937(18) 0.0486(12) Uani 1 1 d . . . . .
F61 F 0.3959(5) 0.7406(4) 0.7782(4) 0.057(2) Uani 0.72 1 d . . P G 1
F62 F 0.3509(6) 0.8025(5) 0.8385(3) 0.054(2) Uani 0.72 1 d . . P G 1
F63 F 0.3875(7) 0.8344(5) 0.7648(4) 0.041(2) Uani 0.72 1 d . . P G 1
C66 C 0.2527(9) 0.7561(9) 0.7156(5) 0.036(3) Uani 0.72 1 d D U P E 1
C67 C 0.2036(8) 0.7422(8) 0.8051(7) 0.038(3) Uani 0.72 1 d D U P F 1
C68 C 0.3494(7) 0.7905(6) 0.7880(5) 0.039(2) Uani 0.72 1 d D U P G 1
F73 F 0.398(2) 0.8204(19) 0.7809(12) 0.063(9) Uani 0.28 1 d . . P E 2
F74 F 0.3655(13) 0.7453(9) 0.8236(8) 0.052(5) Uani 0.28 1 d . . P E 2
F75 F 0.3143(12) 0.8310(9) 0.8487(7) 0.043(4) Uani 0.28 1 d . . P E 2
F76 F 0.1087(17) 0.7487(11) 0.7796(11) 0.047(4) Uani 0.28 1 d . U P E 2
F77 F 0.2156(17) 0.6885(10) 0.8005(10) 0.054(4) Uani 0.28 1 d . U P E 2
F78 F 0.203(2) 0.7454(16) 0.6963(13) 0.059(7) Uani 0.28 1 d . U P E 2
F79 F 0.332(2) 0.7170(11) 0.7261(9) 0.065(5) Uani 0.28 1 d . U P E 2
F80 F 0.319(2) 0.8022(13) 0.6932(12) 0.042(6) Uani 0.28 1 d . U P E 2
C29 C 0.3301(17) 0.7972(15) 0.8084(11) 0.037(4) Uani 0.28 1 d D U P E 2
C30 C 0.188(3) 0.748(2) 0.801(2) 0.040(3) Uani 0.28 1 d D U P E 2
C35 C 0.274(3) 0.760(3) 0.7163(12) 0.040(4) Uani 0.28 1 d D U P E 2
Bi2A Bi 0.7345(4) 0.1645(3) 0.5489(2) 0.0549(13) Uani 0.241(3) 1 d . U P A 2
Sb2A Sb 0.7152(6) 0.1825(5) 0.6592(4) 0.051(2) Uani 0.241(3) 1 d . U P A 2
Sb1A Sb 0.8700(5) 0.2715(5) 0.5403(4) 0.061(2) Uani 0.241(3) 1 d D U P A 2
Bi1A Bi 0.7018(4) 0.3008(3) 0.5831(2) 0.0523(13) Uani 0.241(3) 1 d D U P A 2
C15A C 0.490(2) 0.141(2) 0.6605(14) 0.041(3) Uani 0.41 1 d . U P A 2
H15A H 0.485379 0.129713 0.695513 0.049 Uiso 0.41 1 calc R U P A 2
C17A C 0.4800(18) 0.1478(12) 0.5719(12) 0.042(3) Uani 0.41 1 d . U P A 2
H17A H 0.467235 0.142435 0.536406 0.050 Uiso 0.41 1 calc R U P A 2
C18A C 0.5157(16) 0.2019(12) 0.5908(11) 0.042(3) Uani 0.41 1 d . U P A 2
H18A H 0.533588 0.234201 0.570164 0.050 Uiso 0.41 1 calc R U P A 2
C19A C 0.5201(16) 0.1995(13) 0.6449(11) 0.041(3) Uani 0.41 1 d . U P A 2
H19A H 0.539355 0.230140 0.667159 0.049 Uiso 0.41 1 calc R U P A 2
C16A C 0.463(3) 0.0979(14) 0.612(2) 0.041(3) Uani 0.41 1 d . U P A 2
H16A H 0.444344 0.058012 0.609198 0.050 Uiso 0.41 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0160 0.0080 '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'
Al Al 0.1860 0.1980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0120 7.9370 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0640 0.0440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.1630 2.3050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0440 0.0270 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0790 4.7750 '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
0 -10 -14 0.0613
0 10 14 0.0498
-9 -2 -10 0.1453
10 0 7 0.1589
11 -5 0 0.1775
-11 5 0 0.1921
-3 -12 11 0.0489
-1 -5 18 0.0447
1 6 -17 0.0664
3 12 -12 0.0652
-1 11 -14 0.0798
1 16 0 0.0628
-1 -16 0 0.0502
1 -11 14 0.0585
0 -14 -10 0.0496
-5 11 -11 0.1194
0 14 9 0.0539
-1 12 13 0.0515
9 -2 11 0.1386
-2 -12 12 0.0342
2 12 -12 0.0506
-8 -10 -5 0.1232
-4 -10 -13 0.0932
-7 10 -9 0.1322
1 -9 -16 0.0613
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
Sb1 Bi1 Sb2 61.26(6) . . ?
Mo1 Bi1 Sb1 56.86(5) . . ?
Mo1 Bi1 Sb2 113.37(5) . . ?
Mo2 Bi1 Sb1 58.22(5) . . ?
Mo2 Bi1 Sb2 97.39(4) . . ?
Mo2 Bi1 Mo1 69.71(3) . . ?
Sb2 Bi2 Sb1 61.41(6) . . ?
Mo3 Bi2 Sb1 94.23(5) . . ?
Mo3 Bi2 Sb2 57.62(4) . . ?
Mo3 Bi2 Mo4 69.18(4) . . ?
Mo4 Bi2 Sb1 115.50(6) . . ?
Mo4 Bi2 Sb2 57.27(5) . . ?
Bi1 Sb1 Bi2 92.00(6) . . ?
Bi1 Sb1 Sb2 64.69(6) . . ?
Sb2 Sb1 Bi2 54.40(5) . . ?
Mo1 Sb1 Bi1 59.40(5) . . ?
Mo1 Sb1 Bi2 104.15(6) . . ?
Mo1 Sb1 Sb2 118.77(7) . . ?
Mo1 Sb1 Mo2 70.41(5) . . ?
Mo2 Sb1 Bi1 57.23(4) . . ?
Mo2 Sb1 Bi2 147.67(8) . . ?
Mo2 Sb1 Sb2 99.09(7) . . ?
Bi2 Sb2 Bi1 91.46(6) . . ?
Bi2 Sb2 Sb1 64.18(6) . . ?
Sb1 Sb2 Bi1 54.04(5) . . ?
Mo3 Sb2 Bi1 146.40(8) . . ?
Mo3 Sb2 Bi2 58.17(5) . . ?
Mo3 Sb2 Sb1 96.35(7) . . ?
Mo3 Sb2 Mo4 70.19(4) . . ?
Mo4 Sb2 Bi1 108.33(5) . . ?
Mo4 Sb2 Bi2 59.04(4) . . ?
Mo4 Sb2 Sb1 119.75(7) . . ?
Bi1 Mo1 Mo2 53.89(2) . . ?
Sb1 Mo1 Bi1 63.73(5) . . ?
Sb1 Mo1 Mo2 55.13(4) . . ?
C1 Mo1 Bi1 150.3(2) . . ?
C1 Mo1 Sb1 93.9(2) . . ?
C1 Mo1 Mo2 130.0(2) . . ?
C1 Mo1 C2 35.6(3) . . ?
C1 Mo1 C3 58.6(3) . . ?
C1 Mo1 C4 59.2(3) . . ?
C1 Mo1 C5 35.6(3) . . ?
C1 Mo1 Sb1A 146.6(3) . . ?
C1 Mo1 Bi1A 93.3(2) . . ?
C2 Mo1 Bi1 143.78(19) . . ?
C2 Mo1 Sb1 82.5(2) . . ?
C2 Mo1 Mo2 96.8(2) . . ?
C2 Mo1 C3 34.8(3) . . ?
C2 Mo1 C4 58.9(3) . . ?
C2 Mo1 Sb1A 142.1(3) . . ?
C2 Mo1 Bi1A 81.6(2) . . ?
C3 Mo1 Bi1 143.88(19) . . ?
C3 Mo1 Sb1 107.6(2) . . ?
C3 Mo1 Mo2 91.53(19) . . ?
C3 Mo1 Sb1A 146.0(3) . . ?
C3 Mo1 Bi1A 106.7(2) . . ?
C4 Mo1 Bi1 149.9(2) . . ?
C4 Mo1 Sb1 140.8(2) . . ?
C4 Mo1 Mo2 118.9(2) . . ?
C4 Mo1 C3 35.4(3) . . ?
C4 Mo1 Sb1A 153.6(3) . . ?
C4 Mo1 Bi1A 139.9(2) . . ?
C5 Mo1 Bi1 154.9(2) . . ?
C5 Mo1 Sb1 129.2(2) . . ?
C5 Mo1 Mo2 150.4(2) . . ?
C5 Mo1 C2 59.2(3) . . ?
C5 Mo1 C3 58.9(3) . . ?
C5 Mo1 C4 35.6(3) . . ?
C5 Mo1 Sb1A 154.3(3) . . ?
C5 Mo1 Bi1A 128.6(3) . . ?
C6 Mo1 Bi1 71.9(2) . . ?
C6 Mo1 Sb1 134.6(2) . . ?
C6 Mo1 Mo2 91.5(2) . . ?
C6 Mo1 C1 131.0(3) . . ?
C6 Mo1 C2 136.4(3) . . ?
C6 Mo1 C3 102.5(3) . . ?
C6 Mo1 C4 79.7(3) . . ?
C6 Mo1 C5 95.4(3) . . ?
C6 Mo1 Sb1A 75.0(3) . . ?
C6 Mo1 Bi1A 135.3(2) . . ?
C7 Mo1 Bi1 77.8(2) . . ?
C7 Mo1 Sb1 90.5(3) . . ?
C7 Mo1 Mo2 128.6(2) . . ?
C7 Mo1 C1 83.5(3) . . ?
C7 Mo1 C2 117.2(3) . . ?
C7 Mo1 C3 138.3(3) . . ?
C7 Mo1 C4 111.7(3) . . ?
C7 Mo1 C5 80.4(3) . . ?
C7 Mo1 C6 88.9(4) . . ?
C7 Mo1 Sb1A 75.7(3) . . ?
C7 Mo1 Bi1A 91.1(3) . . ?
Sb1A Mo1 Mo2 55.06(19) . . ?
Sb1A Mo1 Bi1A 61.8(2) . . ?
Bi1A Mo1 Mo2 55.18(13) . . ?
Bi1 Mo2 Sb1 64.55(5) . . ?
Bi1 Mo2 Mo1 56.39(3) . . ?
Sb1 Mo2 Mo1 54.46(5) . . ?
C8 Mo2 Bi1 103.5(2) . . ?
C8 Mo2 Sb1 149.7(2) . . ?
C8 Mo2 Mo1 143.9(2) . . ?
C8 Mo2 C9 34.9(3) . . ?
C8 Mo2 C10 58.8(3) . . ?
C8 Mo2 Sb1A 106.3(3) . . ?
C8 Mo2 Bi1A 148.9(3) . . ?
C9 Mo2 Bi1 82.5(2) . . ?
C9 Mo2 Sb1 114.9(2) . . ?
C9 Mo2 Mo1 138.7(2) . . ?
C9 Mo2 Sb1A 83.8(3) . . ?
C9 Mo2 Bi1A 114.3(3) . . ?
C10 Mo2 Bi1 98.1(2) . . ?
C10 Mo2 Sb1 93.9(2) . . ?
C10 Mo2 Mo1 144.6(2) . . ?
C10 Mo2 C9 35.2(3) . . ?
C10 Mo2 Sb1A 97.2(3) . . ?
C10 Mo2 Bi1A 92.4(3) . . ?
C11 Mo2 Bi1 133.4(2) . . ?
C11 Mo2 Sb1 106.6(2) . . ?
C11 Mo2 Mo1 156.12(19) . . ?
C11 Mo2 C8 59.9(3) . . ?
C11 Mo2 C9 59.0(3) . . ?
C11 Mo2 C10 35.4(3) . . ?
C11 Mo2 Sb1A 132.4(3) . . ?
C11 Mo2 Bi1A 104.6(2) . . ?
C12 Mo2 Bi1 138.8(2) . . ?
C12 Mo2 Sb1 142.2(2) . . ?
C12 Mo2 Mo1 156.3(2) . . ?
C12 Mo2 C8 35.9(3) . . ?
C12 Mo2 C9 58.8(3) . . ?
C12 Mo2 C10 59.1(3) . . ?
C12 Mo2 C11 36.2(3) . . ?
C12 Mo2 Sb1A 141.0(3) . . ?
C12 Mo2 Bi1A 140.2(2) . . ?
C13 Mo2 Bi1 132.9(2) . . ?
C13 Mo2 Sb1 76.4(2) . . ?
C13 Mo2 Mo1 80.0(2) . . ?
C13 Mo2 C8 123.2(3) . . ?
C13 Mo2 C9 140.2(3) . . ?
C13 Mo2 C10 110.4(3) . . ?
C13 Mo2 C11 81.3(3) . . ?
C13 Mo2 C12 88.4(3) . . ?
C13 Mo2 C14 89.9(3) . . ?
C13 Mo2 Sb1A 130.4(3) . . ?
C13 Mo2 Bi1A 75.6(2) . . ?
C14 Mo2 Bi1 91.3(2) . . ?
C14 Mo2 Sb1 124.6(2) . . ?
C14 Mo2 Mo1 70.5(2) . . ?
C14 Mo2 C8 81.4(3) . . ?
C14 Mo2 C9 109.6(3) . . ?
C14 Mo2 C10 140.3(3) . . ?
C14 Mo2 C11 124.2(3) . . ?
C14 Mo2 C12 89.1(3) . . ?
C14 Mo2 Sb1A 94.2(3) . . ?
C14 Mo2 Bi1A 126.3(3) . . ?
Sb1A Mo2 Mo1 55.6(2) . . ?
Sb1A Mo2 Bi1A 62.5(2) . . ?
Bi1A Mo2 Mo1 56.31(14) . . ?
Bi2 Mo3 Mo4 55.98(3) . . ?
Sb2 Mo3 Bi2 64.20(5) . . ?
Sb2 Mo3 Mo4 54.92(4) . . ?
C15 Mo3 Bi2 103.6(8) . . ?
C15 Mo3 Sb2 142.2(7) . . ?
C15 Mo3 Mo4 149.2(5) . . ?
C15 Mo3 C17 59.4(7) . . ?
C15 Mo3 C18 58.9(6) . . ?
C15 Mo3 C19 35.8(7) . . ?
C16 Mo3 Bi2 134.2(7) . . ?
C16 Mo3 Sb2 141.2(8) . . ?
C16 Mo3 Mo4 160.7(5) . . ?
C16 Mo3 C15 30.9(12) . . ?
C16 Mo3 C17 35.9(11) . . ?
C16 Mo3 C18 55.8(8) . . ?
C16 Mo3 C19 54.1(7) . . ?
C17 Mo3 Bi2 140.7(5) . . ?
C17 Mo3 Sb2 106.1(5) . . ?
C17 Mo3 Mo4 151.2(5) . . ?
C17 Mo3 C18 35.5(6) . . ?
C17 Mo3 C19 59.2(7) . . ?
C18 Mo3 Bi2 105.2(5) . . ?
C18 Mo3 Sb2 88.6(4) . . ?
C18 Mo3 Mo4 142.9(4) . . ?
C19 Mo3 Bi2 86.0(5) . . ?
C19 Mo3 Sb2 106.4(5) . . ?
C19 Mo3 Mo4 141.6(5) . . ?
C19 Mo3 C18 35.1(6) . . ?
C20 Mo3 Bi2 133.5(2) . . ?
C20 Mo3 Sb2 81.0(2) . . ?
C20 Mo3 Mo4 79.2(2) . . ?
C20 Mo3 C15 122.6(8) . . ?
C20 Mo3 C16 92.3(7) . . ?
C20 Mo3 C17 76.2(5) . . ?
C20 Mo3 C18 103.6(5) . . ?
C20 Mo3 C19 135.3(5) . . ?
C20 Mo3 Bi2A 79.7(3) . . ?
C20 Mo3 Sb2A 133.7(3) . . ?
C20 Mo3 C15A 127.0(12) . . ?
C20 Mo3 C17A 88.6(8) . . ?
C20 Mo3 C18A 118.0(8) . . ?
C20 Mo3 C19A 146.8(7) . . ?
C20 Mo3 C16A 85.7(11) . . ?
C21 Mo3 Bi2 89.2(2) . . ?
C21 Mo3 Sb2 126.6(2) . . ?
C21 Mo3 Mo4 71.7(2) . . ?
C21 Mo3 C15 86.5(6) . . ?
C21 Mo3 C16 90.9(7) . . ?
C21 Mo3 C17 121.5(5) . . ?
C21 Mo3 C18 144.6(5) . . ?
C21 Mo3 C19 117.5(5) . . ?
C21 Mo3 C20 87.8(3) . . ?
C21 Mo3 Bi2A 127.4(2) . . ?
C21 Mo3 Sb2A 89.1(3) . . ?
C21 Mo3 C15A 80.3(9) . . ?
C21 Mo3 C17A 126.4(7) . . ?
C21 Mo3 C18A 139.1(7) . . ?
C21 Mo3 C19A 108.5(6) . . ?
C21 Mo3 C16A 86.7(11) . . ?
Bi2A Mo3 Mo4 55.79(12) . . ?
Sb2A Mo3 Mo4 56.2(2) . . ?
Sb2A Mo3 Bi2A 66.1(3) . . ?
C15A Mo3 Mo4 141.0(8) . . ?
C15A Mo3 Bi2A 145.2(11) . . ?
C15A Mo3 Sb2A 97.8(11) . . ?
C15A Mo3 C17A 60.4(10) . . ?
C15A Mo3 C18A 58.9(11) . . ?
C15A Mo3 C19A 35.8(12) . . ?
C17A Mo3 Mo4 158.1(7) . . ?
C17A Mo3 Bi2A 104.4(7) . . ?
C17A Mo3 Sb2A 128.5(8) . . ?
C17A Mo3 C18A 35.3(9) . . ?
C17A Mo3 C19A 58.4(9) . . ?
C18A Mo3 Mo4 140.0(6) . . ?
C18A Mo3 Bi2A 90.2(7) . . ?
C18A Mo3 Sb2A 93.2(7) . . ?
C18A Mo3 C19A 33.9(8) . . ?
C19A Mo3 Mo4 132.9(7) . . ?
C19A Mo3 Bi2A 109.5(7) . . ?
C19A Mo3 Sb2A 76.8(7) . . ?
C16A Mo3 Mo4 154.0(8) . . ?
C16A Mo3 Bi2A 141.8(13) . . ?
C16A Mo3 Sb2A 140.1(11) . . ?
C16A Mo3 C15A 42.5(18) . . ?
C16A Mo3 C17A 39.7(14) . . ?
C16A Mo3 C18A 66.0(10) . . ?
C16A Mo3 C19A 67.2(11) . . ?
Bi2 Mo4 Mo3 54.84(3) . . ?
Sb2 Mo4 Bi2 63.69(5) . . ?
Sb2 Mo4 Mo3 54.88(4) . . ?
C22 Mo4 Bi2 145.21(19) . . ?
C22 Mo4 Sb2 83.52(19) . . ?
C22 Mo4 Mo3 97.6(2) . . ?
C22 Mo4 C26 34.9(3) . . ?
C22 Mo4 Bi2A 82.4(2) . . ?
C22 Mo4 Sb2A 141.2(3) . . ?
C23 Mo4 Bi2 151.3(2) . . ?
C23 Mo4 Sb2 96.0(2) . . ?
C23 Mo4 Mo3 131.1(2) . . ?
C23 Mo4 C22 35.5(3) . . ?
C23 Mo4 C25 59.2(3) . . ?
C23 Mo4 C26 58.7(3) . . ?
C23 Mo4 Bi2A 95.5(2) . . ?
C23 Mo4 Sb2A 153.2(3) . . ?
C24 Mo4 Bi2 153.9(2) . . ?
C24 Mo4 Sb2 131.9(2) . . ?
C24 Mo4 Mo3 149.4(2) . . ?
C24 Mo4 C22 59.3(3) . . ?
C24 Mo4 C23 36.0(3) . . ?
C24 Mo4 C25 35.6(3) . . ?
C24 Mo4 C26 58.8(3) . . ?
C24 Mo4 Bi2A 131.5(2) . . ?
C24 Mo4 Sb2A 158.9(3) . . ?
C25 Mo4 Bi2 148.84(19) . . ?
C25 Mo4 Sb2 140.7(2) . . ?
C25 Mo4 Mo3 116.7(2) . . ?
C25 Mo4 C22 58.3(3) . . ?
C25 Mo4 C26 34.7(3) . . ?
C25 Mo4 Bi2A 139.3(2) . . ?
C25 Mo4 Sb2A 147.6(3) . . ?
C26 Mo4 Bi2 144.0(2) . . ?
C26 Mo4 Sb2 107.4(2) . . ?
C26 Mo4 Mo3 90.7(2) . . ?
C26 Mo4 Bi2A 106.0(2) . . ?
C26 Mo4 Sb2A 138.7(3) . . ?
C27 Mo4 Bi2 71.6(2) . . ?
C27 Mo4 Sb2 134.4(2) . . ?
C27 Mo4 Mo3 92.2(2) . . ?
C27 Mo4 C22 136.5(3) . . ?
C27 Mo4 C23 129.0(3) . . ?
C27 Mo4 C24 93.0(3) . . ?
C27 Mo4 C25 79.4(3) . . ?
C27 Mo4 C26 103.1(3) . . ?
C27 Mo4 C28 88.9(3) . . ?
C27 Mo4 Bi2A 135.0(2) . . ?
C27 Mo4 Sb2A 73.0(3) . . ?
C28 Mo4 Bi2 77.9(2) . . ?
C28 Mo4 Sb2 90.4(2) . . ?
C28 Mo4 Mo3 129.3(2) . . ?
C28 Mo4 C22 115.5(3) . . ?
C28 Mo4 C23 82.4(3) . . ?
C28 Mo4 C24 80.9(3) . . ?
C28 Mo4 C25 113.3(3) . . ?
C28 Mo4 C26 138.1(3) . . ?
C28 Mo4 Bi2A 91.7(3) . . ?
C28 Mo4 Sb2A 83.1(3) . . ?
Bi2A Mo4 Mo3 54.33(12) . . ?
Sb2A Mo4 Mo3 49.39(19) . . ?
Sb2A Mo4 Bi2A 62.5(2) . . ?
O9 Al1 O10 107.4(3) . . ?
O9 Al1 O11 112.6(3) . . ?
O9 Al1 O12 109.0(3) . . ?
O10 Al1 O11 106.7(3) . . ?
O10 Al1 O12 112.6(3) . . ?
O12 Al1 O11 108.5(3) . . ?
O14 Al2 O13 106.5(3) . . ?
O14 Al2 O15 114.4(3) . . ?
O14 Al2 O16 108.0(3) . . ?
O15 Al2 O13 108.0(3) . . ?
O16 Al2 O13 111.1(3) . . ?
O16 Al2 O15 108.8(3) . . ?
C41 O9 Al1 149.6(5) . . ?
C45 O10 Al1 147.9(5) . . ?
C49 O11 Al1 146.6(5) . . ?
C53 O12 Al1 151.3(5) . . ?
C57 O13 Al2 150.0(5) . . ?
C61 O14 Al2 150.8(5) . . ?
C65 O15 Al2 149.7(5) . . ?
C69 O16 Al2 147.1(6) . . ?
Mo1 C1 H1 119.6 . . ?
C2 C1 Mo1 73.8(4) . . ?
C2 C1 H1 125.7 . . ?
C5 C1 Mo1 72.7(4) . . ?
C5 C1 H1 125.7 . . ?
C5 C1 C2 108.6(7) . . ?
Mo1 C2 H2 121.2 . . ?
C1 C2 Mo1 70.5(4) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 Mo1 74.0(4) . . ?
C3 C2 C1 107.9(7) . . ?
C3 C2 H2 126.0 . . ?
Mo1 C3 H3 123.0 . . ?
C2 C3 Mo1 71.2(4) . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.2(7) . . ?
C4 C3 Mo1 71.5(4) . . ?
C4 C3 H3 125.9 . . ?
Mo1 C4 H4 121.7 . . ?
C3 C4 Mo1 73.1(4) . . ?
C3 C4 H4 126.5 . . ?
C5 C4 Mo1 70.4(5) . . ?
C5 C4 C3 107.1(7) . . ?
C5 C4 H4 126.5 . . ?
Mo1 C5 H5 120.2 . . ?
C1 C5 Mo1 71.7(4) . . ?
C1 C5 C4 108.3(7) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Mo1 74.0(4) . . ?
C4 C5 H5 125.9 . . ?
O1 C6 Mo1 175.1(7) . . ?
O2 C7 Mo1 174.1(8) . . ?
Mo2 C8 H8 120.8 . . ?
C9 C8 Mo2 74.2(4) . . ?
C9 C8 H8 126.2 . . ?
C9 C8 C12 107.7(7) . . ?
C12 C8 Mo2 70.6(4) . . ?
C12 C8 H8 126.2 . . ?
Mo2 C9 H9 123.0 . . ?
C8 C9 Mo2 70.9(5) . . ?
C8 C9 H9 125.8 . . ?
C8 C9 C10 108.3(8) . . ?
C10 C9 Mo2 71.9(5) . . ?
C10 C9 H9 125.8 . . ?
Mo2 C10 H10 122.2 . . ?
C9 C10 Mo2 72.9(5) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 Mo2 70.7(5) . . ?
C11 C10 C9 108.3(8) . . ?
C11 C10 H10 125.8 . . ?
Mo2 C11 H11 120.5 . . ?
C10 C11 Mo2 73.9(4) . . ?
C10 C11 H11 126.5 . . ?
C10 C11 C12 107.1(7) . . ?
C12 C11 Mo2 71.0(4) . . ?
C12 C11 H11 126.5 . . ?
Mo2 C12 H12 119.8 . . ?
C8 C12 Mo2 73.4(4) . . ?
C8 C12 C11 108.6(8) . . ?
C8 C12 H12 125.7 . . ?
C11 C12 Mo2 72.8(4) . . ?
C11 C12 H12 125.7 . . ?
O3 C13 Mo2 172.9(7) . . ?
O4 C14 Mo2 172.5(7) . . ?
Mo3 C15 H15 117.9 . . ?
C16 C15 Mo3 73.6(16) . . ?
C16 C15 H15 127.7 . . ?
C16 C15 C19 105(2) . . ?
C19 C15 Mo3 73.1(11) . . ?
C19 C15 H15 127.7 . . ?
Mo3 C16 H16 122.3 . . ?
C15 C16 Mo3 75.5(17) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 120(2) . . ?
C17 C16 Mo3 73.5(15) . . ?
C17 C16 H16 120.1 . . ?
Mo3 C17 H17 119.0 . . ?
C16 C17 Mo3 70.6(16) . . ?
C16 C17 H17 130.5 . . ?
C18 C17 Mo3 72.8(10) . . ?
C18 C17 C16 99.0(19) . . ?
C18 C17 H17 130.5 . . ?
Mo3 C18 H18 122.1 . . ?
C17 C18 Mo3 71.7(9) . . ?
C17 C18 H18 125.6 . . ?
C19 C18 Mo3 72.2(10) . . ?
C19 C18 C17 108.7(15) . . ?
C19 C18 H18 125.6 . . ?
Mo3 C19 H19 121.7 . . ?
C15 C19 Mo3 71.1(11) . . ?
C15 C19 H19 126.2 . . ?
C18 C19 Mo3 72.7(10) . . ?
C18 C19 C15 107.5(18) . . ?
C18 C19 H19 126.2 . . ?
O5 C20 Mo3 171.7(7) . . ?
O6 C21 Mo3 174.3(7) . . ?
Mo4 C22 H22 121.3 . . ?
C23 C22 Mo4 70.6(4) . . ?
C23 C22 H22 125.9 . . ?
C23 C22 C26 108.2(7) . . ?
C26 C22 Mo4 73.9(4) . . ?
C26 C22 H22 125.9 . . ?
Mo4 C23 H23 120.3 . . ?
C22 C23 Mo4 73.9(4) . . ?
C22 C23 H23 126.1 . . ?
C22 C23 C24 107.8(7) . . ?
C24 C23 Mo4 71.6(4) . . ?
C24 C23 H23 126.1 . . ?
Mo4 C24 H24 119.3 . . ?
C23 C24 Mo4 72.4(4) . . ?
C23 C24 H24 126.2 . . ?
C25 C24 Mo4 74.0(4) . . ?
C25 C24 C23 107.6(7) . . ?
C25 C24 H24 126.2 . . ?
Mo4 C25 H25 121.4 . . ?
C24 C25 Mo4 70.3(4) . . ?
C24 C25 H25 125.7 . . ?
C26 C25 Mo4 74.2(4) . . ?
C26 C25 C24 108.6(7) . . ?
C26 C25 H25 125.7 . . ?
Mo4 C26 H26 123.3 . . ?
C22 C26 Mo4 71.2(4) . . ?
C22 C26 H26 126.1 . . ?
C25 C26 Mo4 71.1(4) . . ?
C25 C26 C22 107.8(7) . . ?
C25 C26 H26 126.1 . . ?
O7 C27 Mo4 174.1(7) . . ?
O8 C28 Mo4 172.6(7) . . ?
O9 C41 C42 109.5(6) . . ?
O9 C41 C43 107.8(6) . . ?
O9 C41 C44 112.4(6) . . ?
C42 C41 C43 109.5(6) . . ?
C44 C41 C42 108.7(6) . . ?
C44 C41 C43 108.9(6) . . ?
F1 C42 C41 112.5(6) . . ?
F2 C42 F1 107.8(6) . . ?
F2 C42 F3 108.1(6) . . ?
F2 C42 C41 111.2(6) . . ?
F3 C42 F1 105.4(6) . . ?
F3 C42 C41 111.6(6) . . ?
F4 C43 F5 107.0(6) . . ?
F4 C43 F6 108.3(7) . . ?
F4 C43 C41 111.3(6) . . ?
F5 C43 F6 107.4(6) . . ?
F5 C43 C41 113.1(6) . . ?
F6 C43 C41 109.6(6) . . ?
F7 C44 F9 106.1(6) . . ?
F7 C44 C41 113.9(7) . . ?
F8 C44 F7 109.5(7) . . ?
F8 C44 F9 106.4(7) . . ?
F8 C44 C41 109.8(6) . . ?
F9 C44 C41 110.8(6) . . ?
O10 C45 C46 110.0(7) . . ?
O10 C45 C47 110.8(7) . . ?
O10 C45 C48 107.8(8) . . ?
C46 C45 C47 107.8(7) . . ?
C48 C45 C46 108.8(8) . . ?
C48 C45 C47 111.7(8) . . ?
F10 C46 F11 106.6(8) . . ?
F10 C46 F12 107.9(9) . . ?
F10 C46 C45 111.4(8) . . ?
F11 C46 C45 110.8(8) . . ?
F12 C46 F11 106.6(8) . . ?
F12 C46 C45 113.3(8) . . ?
F13 C47 F15 107.1(7) . . ?
F13 C47 C45 114.1(9) . . ?
F14 C47 F13 107.7(9) . . ?
F14 C47 F15 106.6(9) . . ?
F14 C47 C45 111.8(7) . . ?
F15 C47 C45 109.3(8) . . ?
F16 C48 F17 110.2(11) . . ?
F16 C48 F18 108.6(12) . . ?
F16 C48 C45 111.5(10) . . ?
F17 C48 C45 109.5(11) . . ?
F18 C48 F17 106.1(10) . . ?
F18 C48 C45 110.7(10) . . ?
O11 C49 C50 110.8(6) . . ?
O11 C49 C51 110.7(6) . . ?
O11 C49 C52 107.6(6) . . ?
C51 C49 C50 109.6(6) . . ?
C51 C49 C52 109.7(6) . . ?
C52 C49 C50 108.4(6) . . ?
F19 C50 F21 107.3(6) . . ?
F19 C50 C49 112.6(6) . . ?
F20 C50 F19 109.2(6) . . ?
F20 C50 F21 107.5(7) . . ?
F20 C50 C49 111.0(6) . . ?
F21 C50 C49 109.1(5) . . ?
F22 C51 C49 112.2(6) . . ?
F23 C51 F22 107.2(6) . . ?
F23 C51 F24 107.2(6) . . ?
F23 C51 C49 111.6(6) . . ?
F24 C51 F22 108.1(7) . . ?
F24 C51 C49 110.3(6) . . ?
F25 C52 C49 112.0(6) . . ?
F26 C52 F25 107.5(7) . . ?
F26 C52 C49 110.3(6) . . ?
F27 C52 F25 107.9(7) . . ?
F27 C52 F26 107.8(7) . . ?
F27 C52 C49 111.1(6) . . ?
O12 C53 C54 109.9(6) . . ?
O12 C53 C55 112.0(6) . . ?
O12 C53 C56 108.3(7) . . ?
C54 C53 C55 108.0(7) . . ?
C54 C53 C56 110.9(7) . . ?
C56 C53 C55 107.9(6) . . ?
F28 C54 C53 108.4(8) . . ?
F29 C54 F28 107.1(8) . . ?
F29 C54 F30 110.1(9) . . ?
F29 C54 C53 112.0(7) . . ?
F30 C54 F28 104.8(7) . . ?
F30 C54 C53 113.9(7) . . ?
F31 C55 F33 107.5(7) . . ?
F31 C55 C53 112.9(6) . . ?
F32 C55 F31 108.1(7) . . ?
F32 C55 F33 108.4(7) . . ?
F32 C55 C53 110.2(6) . . ?
F33 C55 C53 109.6(6) . . ?
F34 C56 C53 111.7(9) . . ?
F35 C56 F34 107.3(7) . . ?
F35 C56 C53 111.2(7) . . ?
F36 C56 F34 107.9(8) . . ?
F36 C56 F35 108.3(10) . . ?
F36 C56 C53 110.3(7) . . ?
O13 C57 C58 113.2(6) . . ?
O13 C57 C59 106.8(5) . . ?
O13 C57 C60 110.8(5) . . ?
C58 C57 C59 108.7(5) . . ?
C58 C57 C60 108.1(6) . . ?
C60 C57 C59 109.2(5) . . ?
F37 C58 F39 107.6(6) . . ?
F37 C58 C57 112.4(6) . . ?
F38 C58 F37 107.5(6) . . ?
F38 C58 F39 107.3(6) . . ?
F38 C58 C57 111.4(6) . . ?
F39 C58 C57 110.4(6) . . ?
F40 C59 F41 107.4(5) . . ?
F40 C59 C57 112.4(6) . . ?
F41 C59 C57 109.5(5) . . ?
F42 C59 F40 107.4(6) . . ?
F42 C59 F41 107.9(6) . . ?
F42 C59 C57 111.9(5) . . ?
F43 C60 F44 107.3(6) . . ?
F43 C60 C57 112.4(6) . . ?
F44 C60 C57 110.5(6) . . ?
F45 C60 F43 108.8(6) . . ?
F45 C60 F44 107.0(6) . . ?
F45 C60 C57 110.7(5) . . ?
O14 C61 C62 107.1(6) . . ?
O14 C61 C63 112.2(6) . . ?
O14 C61 C64 111.0(6) . . ?
C63 C61 C62 109.4(6) . . ?
C64 C61 C62 108.9(7) . . ?
C64 C61 C63 108.2(6) . . ?
F46 C62 F47 107.5(6) . . ?
F46 C62 C61 112.6(6) . . ?
F47 C62 C61 109.6(6) . . ?
F48 C62 F46 108.1(7) . . ?
F48 C62 F47 108.1(7) . . ?
F48 C62 C61 110.9(6) . . ?
F49 C63 F50 106.4(6) . . ?
F49 C63 F51 109.4(7) . . ?
F49 C63 C61 113.8(7) . . ?
F50 C63 C61 110.1(6) . . ?
F51 C63 F50 106.1(8) . . ?
F51 C63 C61 110.7(6) . . ?
F52 C64 F53 107.2(7) . . ?
F52 C64 F54 108.2(8) . . ?
F52 C64 C61 112.3(7) . . ?
F53 C64 C61 111.0(8) . . ?
F54 C64 F53 106.7(8) . . ?
F54 C64 C61 111.2(6) . . ?
O15 C65 C66 110.6(9) . . ?
O15 C65 C67 110.2(9) . . ?
O15 C65 C68 112.0(7) . . ?
O15 C65 C29 102.0(15) . . ?
O15 C65 C30 101(2) . . ?
O15 C65 C35 114(2) . . ?
C67 C65 C66 105.1(12) . . ?
C67 C65 C68 111.2(8) . . ?
C68 C65 C66 107.6(9) . . ?
C30 C65 C29 105(3) . . ?
C35 C65 C29 119(2) . . ?
C35 C65 C30 114(3) . . ?
O16 C69 C70 107.8(7) . . ?
O16 C69 C71 109.0(7) . . ?
O16 C69 C72 115.3(9) . . ?
O16 C69 C171 111.7(7) . . ?
O16 C69 C172 110.5(8) . . ?
C70 C69 C71 99.8(8) . . ?
C70 C69 C72 110.9(10) . . ?
C70 C69 C171 118.5(8) . . ?
C70 C69 C172 103.2(9) . . ?
C72 C69 C71 112.8(10) . . ?
C171 C69 C172 104.7(10) . . ?
F64 C70 C69 101.6(11) . . ?
F65 C70 C69 117.7(9) . . ?
F65 C70 F64 99.9(13) . . ?
F66 C70 C69 122.4(11) . . ?
F66 C70 F64 108.2(13) . . ?
F66 C70 F65 104.4(13) . . ?
F164 C70 C69 117.0(10) . . ?
F164 C70 F165 114.0(15) . . ?
F164 C70 F166 113.3(13) . . ?
F165 C70 C69 100.7(9) . . ?
F166 C70 C69 108.7(10) . . ?
F166 C70 F165 101.5(12) . . ?
F69 C71 C69 110.4(10) . . ?
F69 C71 F67 109.3(13) . . ?
F67 C71 C69 112.4(11) . . ?
F68 C71 F69 108.8(13) . . ?
F68 C71 C69 107.0(11) . . ?
F68 C71 F67 108.8(16) . . ?
F70 C72 C69 103.1(13) . . ?
F71 C72 C69 106.5(13) . . ?
F71 C72 F70 115(2) . . ?
F71 C72 F72 104.7(17) . . ?
F72 C72 C69 108.4(16) . . ?
F72 C72 F70 118.4(17) . . ?
F69 C171 C69 112.3(9) . . ?
F167 C171 F69 106.6(11) . . ?
F167 C171 C69 107.2(11) . . ?
F168 C171 F69 105.2(11) . . ?
F168 C171 C69 114.7(11) . . ?
F168 C171 F167 110.5(15) . . ?
F170 C172 C69 111.7(12) . . ?
F171 C172 C69 112.0(14) . . ?
F171 C172 F170 104.9(18) . . ?
F171 C172 F172 109.1(17) . . ?
F172 C172 C69 115.2(15) . . ?
F172 C172 F170 103.1(16) . . ?
F55 C66 C65 115.0(13) . . ?
F55 C66 F56 105.6(11) . . ?
F55 C66 F57 108.0(12) . . ?
F56 C66 C65 110.5(11) . . ?
F57 C66 C65 112.4(10) . . ?
F57 C66 F56 104.6(14) . . ?
F58 C67 C65 112.8(11) . . ?
F59 C67 C65 111.1(11) . . ?
F59 C67 F58 109.7(15) . . ?
F59 C67 F60 106.5(11) . . ?
F60 C67 C65 111.3(14) . . ?
F60 C67 F58 105.1(12) . . ?
F61 C68 C65 112.9(9) . . ?
F62 C68 C65 108.2(10) . . ?
F62 C68 F61 110.1(10) . . ?
F63 C68 C65 111.0(9) . . ?
F63 C68 F61 107.4(11) . . ?
F63 C68 F62 107.1(11) . . ?
F73 C29 C65 109(2) . . ?
F74 C29 C65 110(2) . . ?
F74 C29 F73 99(3) . . ?
F75 C29 C65 117(2) . . ?
F75 C29 F73 110(3) . . ?
F75 C29 F74 110(2) . . ?
F60 C30 C65 111(4) . . ?
F60 C30 F76 109(4) . . ?
F60 C30 F77 110(3) . . ?
F76 C30 C65 113(3) . . ?
F76 C30 F77 106(4) . . ?
F77 C30 C65 108(3) . . ?
F78 C35 C65 107(3) . . ?
F78 C35 F79 119(5) . . ?
F78 C35 F80 118(5) . . ?
F79 C35 C65 104(3) . . ?
F80 C35 C65 104(3) . . ?
F80 C35 F79 104(4) . . ?
Mo3 Bi2A Mo4 69.88(14) . . ?
Mo3 Bi2A Sb2A 52.9(2) . . ?
Mo3 Bi2A Sb1A 142.4(3) . . ?
Mo3 Bi2A Bi1A 94.4(2) . . ?
Mo4 Bi2A Sb2A 57.8(2) . . ?
Mo4 Bi2A Sb1A 105.2(2) . . ?
Mo4 Bi2A Bi1A 118.1(2) . . ?
Sb2A Bi2A Sb1A 92.1(3) . . ?
Sb2A Bi2A Bi1A 65.2(3) . . ?
Sb1A Bi2A Bi1A 53.9(2) . . ?
Mo3 Sb2A Mo4 74.4(3) . . ?
Mo3 Sb2A Bi2A 61.0(2) . . ?
Mo3 Sb2A Bi1A 97.4(3) . . ?
Mo4 Sb2A Bi2A 59.7(2) . . ?
Mo4 Sb2A Bi1A 117.3(4) . . ?
Bi2A Sb2A Bi1A 62.4(3) . . ?
Mo1 Sb1A Bi2A 119.2(3) . . ?
Mo1 Sb1A Bi1A 59.8(2) . . ?
Mo2 Sb1A Mo1 69.4(2) . . ?
Mo2 Sb1A Bi2A 99.2(3) . . ?
Mo2 Sb1A Bi1A 59.1(2) . . ?
Bi1A Sb1A Bi2A 63.6(3) . . ?
Mo1 Bi1A Bi2A 117.0(2) . . ?
Mo1 Bi1A Sb2A 106.6(2) . . ?
Mo1 Bi1A Sb1A 58.4(2) . . ?
Mo2 Bi1A Mo1 68.51(15) . . ?
Mo2 Bi1A Bi2A 98.1(2) . . ?
Mo2 Bi1A Sb2A 145.7(3) . . ?
Mo2 Bi1A Sb1A 58.4(2) . . ?
Bi2A Bi1A Sb2A 52.4(2) . . ?
Sb1A Bi1A Bi2A 62.5(3) . . ?
Sb1A Bi1A Sb2A 89.5(3) . . ?
Mo3 C15A H15A 122.1 . . ?
C19A C15A Mo3 77.4(17) . . ?
C19A C15A H15A 123.0 . . ?
C19A C15A C16A 114(3) . . ?
C16A C15A Mo3 68.7(19) . . ?
C16A C15A H15A 123.0 . . ?
Mo3 C17A H17A 124.7 . . ?
C18A C17A Mo3 76.2(14) . . ?
C18A C17A H17A 121.3 . . ?
C18A C17A C16A 117(3) . . ?
C16A C17A Mo3 69(2) . . ?
C16A C17A H17A 121.3 . . ?
Mo3 C18A H18A 123.6 . . ?
C17A C18A Mo3 68.5(13) . . ?
C17A C18A H18A 125.5 . . ?
C19A C18A Mo3 73.9(15) . . ?
C19A C18A C17A 109(2) . . ?
C19A C18A H18A 125.5 . . ?
Mo3 C19A H19A 126.3 . . ?
C15A C19A Mo3 66.7(17) . . ?
C15A C19A H19A 126.3 . . ?
C18A C19A Mo3 72.2(15) . . ?
C18A C19A C15A 107(3) . . ?
C18A C19A H19A 126.3 . . ?
Mo3 C16A H16A 119.7 . . ?
C15A C16A Mo3 68.8(19) . . ?
C15A C16A H16A 134.1 . . ?
C17A C16A Mo3 71(2) . . ?
C17A C16A C15A 92(3) . . ?
C17A C16A H16A 134.1 . . ?
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 Sb1 2.976(2) . ?
Bi1 Sb2 3.324(2) . ?
Bi1 Mo1 2.8566(12) . ?
Bi1 Mo2 2.7712(10) . ?
Bi2 Sb1 3.305(3) . ?
Bi2 Sb2 2.985(2) . ?
Bi2 Mo3 2.8170(16) . ?
Bi2 Mo4 2.8557(14) . ?
Sb1 Sb2 3.224(3) . ?
Sb1 Mo1 2.779(2) . ?
Sb1 Mo2 2.802(2) . ?
Sb2 Mo3 2.8000(18) . ?
Sb2 Mo4 2.8014(18) . ?
Mo1 Mo2 3.2172(7) . ?
Mo1 C1 2.288(7) . ?
Mo1 C2 2.331(7) . ?
Mo1 C3 2.367(7) . ?
Mo1 C4 2.346(8) . ?
Mo1 C5 2.300(8) . ?
Mo1 C6 2.010(7) . ?
Mo1 C7 1.972(8) . ?
Mo1 Sb1A 2.835(10) . ?
Mo1 Bi1A 2.877(7) . ?
Mo2 C8 2.308(7) . ?
Mo2 C9 2.350(8) . ?
Mo2 C10 2.336(8) . ?
Mo2 C11 2.295(7) . ?
Mo2 C12 2.271(7) . ?
Mo2 C13 1.996(7) . ?
Mo2 C14 2.022(8) . ?
Mo2 Sb1A 2.818(9) . ?
Mo2 Bi1A 2.838(6) . ?
Mo3 Mo4 3.2205(7) . ?
Mo3 C15 2.30(2) . ?
Mo3 C16 2.28(3) . ?
Mo3 C17 2.318(19) . ?
Mo3 C18 2.332(16) . ?
Mo3 C19 2.327(18) . ?
Mo3 C20 2.012(9) . ?
Mo3 C21 2.004(7) . ?
Mo3 Bi2A 2.786(6) . ?
Mo3 Sb2A 2.538(9) . ?
Mo3 C15A 2.29(4) . ?
Mo3 C17A 2.31(3) . ?
Mo3 C18A 2.41(2) . ?
Mo3 C19A 2.43(3) . ?
Mo3 C16A 2.29(4) . ?
Mo4 C22 2.332(7) . ?
Mo4 C23 2.290(7) . ?
Mo4 C24 2.279(7) . ?
Mo4 C25 2.327(7) . ?
Mo4 C26 2.367(7) . ?
Mo4 C27 1.999(7) . ?
Mo4 C28 2.009(8) . ?
Mo4 Bi2A 2.836(6) . ?
Mo4 Sb2A 2.778(10) . ?
Al1 O9 1.720(5) . ?
Al1 O10 1.721(5) . ?
Al1 O11 1.738(5) . ?
Al1 O12 1.730(5) . ?
Al2 O13 1.736(5) . ?
Al2 O14 1.714(5) . ?
Al2 O15 1.727(5) . ?
Al2 O16 1.723(5) . ?
F1 C42 1.344(9) . ?
F2 C42 1.305(9) . ?
F3 C42 1.342(8) . ?
F4 C43 1.316(9) . ?
F5 C43 1.332(9) . ?
F6 C43 1.339(9) . ?
F7 C44 1.315(9) . ?
F8 C44 1.314(9) . ?
F9 C44 1.323(10) . ?
F10 C46 1.310(12) . ?
F11 C46 1.346(12) . ?
F12 C46 1.326(10) . ?
F13 C47 1.324(11) . ?
F14 C47 1.317(12) . ?
F15 C47 1.360(12) . ?
F16 C48 1.303(18) . ?
F17 C48 1.366(15) . ?
F18 C48 1.305(15) . ?
F19 C50 1.327(8) . ?
F20 C50 1.309(8) . ?
F21 C50 1.340(9) . ?
F22 C51 1.338(10) . ?
F23 C51 1.327(10) . ?
F24 C51 1.327(9) . ?
F25 C52 1.344(9) . ?
F26 C52 1.327(10) . ?
F27 C52 1.317(9) . ?
F28 C54 1.360(11) . ?
F29 C54 1.286(11) . ?
F30 C54 1.324(9) . ?
F31 C55 1.321(9) . ?
F32 C55 1.315(9) . ?
F33 C55 1.326(10) . ?
F34 C56 1.336(12) . ?
F35 C56 1.325(13) . ?
F36 C56 1.307(11) . ?
F37 C58 1.332(8) . ?
F38 C58 1.330(9) . ?
F39 C58 1.336(9) . ?
F40 C59 1.348(8) . ?
F41 C59 1.350(8) . ?
F42 C59 1.311(8) . ?
F43 C60 1.336(8) . ?
F44 C60 1.348(9) . ?
F45 C60 1.315(8) . ?
F46 C62 1.327(8) . ?
F47 C62 1.334(9) . ?
F48 C62 1.310(10) . ?
F49 C63 1.311(10) . ?
F50 C63 1.351(10) . ?
F51 C63 1.324(10) . ?
F52 C64 1.327(11) . ?
F53 C64 1.338(12) . ?
F54 C64 1.335(10) . ?
F69 C71 1.360(13) . ?
F69 C171 1.326(12) . ?
O1 C6 1.139(10) . ?
O2 C7 1.163(10) . ?
O3 C13 1.146(9) . ?
O4 C14 1.134(10) . ?
O5 C20 1.136(12) . ?
O6 C21 1.149(9) . ?
O7 C27 1.143(9) . ?
O8 C28 1.113(10) . ?
O9 C41 1.346(8) . ?
O10 C45 1.344(9) . ?
O11 C49 1.337(8) . ?
O12 C53 1.330(8) . ?
O13 C57 1.330(7) . ?
O14 C61 1.346(8) . ?
O15 C65 1.337(9) . ?
O16 C69 1.357(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.413(11) . ?
C1 C5 1.403(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.432(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.421(13) . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.398(13) . ?
C8 C12 1.414(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.417(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.417(11) . ?
C12 H12 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.22(5) . ?
C15 C19 1.42(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.42(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.42(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.40(3) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.409(11) . ?
C22 C26 1.411(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.414(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.410(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(11) . ?
C26 H26 0.9500 . ?
C41 C42 1.561(10) . ?
C41 C43 1.565(10) . ?
C41 C44 1.555(10) . ?
C45 C46 1.560(13) . ?
C45 C47 1.562(14) . ?
C45 C48 1.557(13) . ?
C49 C50 1.567(10) . ?
C49 C51 1.546(10) . ?
C49 C52 1.559(10) . ?
C53 C54 1.556(12) . ?
C53 C55 1.566(10) . ?
C53 C56 1.563(11) . ?
C57 C58 1.558(10) . ?
C57 C59 1.563(9) . ?
C57 C60 1.559(9) . ?
C61 C62 1.565(11) . ?
C61 C63 1.551(10) . ?
C61 C64 1.549(11) . ?
C65 C66 1.567(11) . ?
C65 C67 1.549(11) . ?
C65 C68 1.559(10) . ?
C65 C29 1.563(16) . ?
C65 C30 1.557(16) . ?
C65 C35 1.551(16) . ?
C69 C70 1.524(11) . ?
C69 C71 1.549(14) . ?
C69 C72 1.549(15) . ?
C69 C171 1.549(13) . ?
C69 C172 1.552(15) . ?
F64 C70 1.412(14) . ?
F65 C70 1.360(14) . ?
F66 C70 1.337(12) . ?
F67 C71 1.375(14) . ?
F68 C71 1.350(14) . ?
F70 C72 1.344(14) . ?
F71 C72 1.338(14) . ?
F72 C72 1.339(14) . ?
C70 F164 1.314(12) . ?
C70 F165 1.372(13) . ?
C70 F166 1.343(13) . ?
F167 C171 1.322(14) . ?
F168 C171 1.310(13) . ?
F170 C172 1.350(15) . ?
F171 C172 1.330(14) . ?
F172 C172 1.343(14) . ?
F55 C66 1.33(2) . ?
F56 C66 1.372(19) . ?
F57 C66 1.331(16) . ?
F58 C67 1.345(18) . ?
F59 C67 1.326(18) . ?
F60 C67 1.33(2) . ?
F60 C30 1.32(7) . ?
F61 C68 1.369(16) . ?
F62 C68 1.342(16) . ?
F63 C68 1.307(17) . ?
F73 C29 1.39(5) . ?
F74 C29 1.36(4) . ?
F75 C29 1.32(4) . ?
F76 C30 1.36(5) . ?
F77 C30 1.42(6) . ?
F78 C35 1.26(5) . ?
F79 C35 1.35(6) . ?
F80 C35 1.33(7) . ?
Bi2A Sb2A 2.911(12) . ?
Bi2A Sb1A 3.223(12) . ?
Bi2A Bi1A 3.254(10) . ?
Sb2A Bi1A 3.335(13) . ?
Sb1A Bi1A 2.934(9) . ?
C15A H15A 0.9500 . ?
C15A C19A 1.46(5) . ?
C15A C16A 1.66(8) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.43(4) . ?
C17A C16A 1.56(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.41(4) . ?
C19A H19A 0.9500 . ?
C16A H16A 0.9500 . ?
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
Mo1 C1 C2 C3 -65.0(5) . . . . ?
Mo1 C1 C5 C4 65.5(6) . . . . ?
Mo1 C2 C3 C4 -62.3(5) . . . . ?
Mo1 C3 C4 C5 -62.7(5) . . . . ?
Mo1 C4 C5 C1 -64.0(6) . . . . ?
Mo2 C8 C9 C10 62.5(5) . . . . ?
Mo2 C8 C12 C11 -64.9(5) . . . . ?
Mo2 C9 C10 C11 62.3(5) . . . . ?
Mo2 C10 C11 C12 63.7(5) . . . . ?
Mo2 C11 C12 C8 65.3(5) . . . . ?
Mo3 C15 C16 C17 -61(2) . . . . ?
Mo3 C15 C19 C18 64.0(11) . . . . ?
Mo3 C16 C17 C18 -68.0(10) . . . . ?
Mo3 C17 C18 C19 -63.2(11) . . . . ?
Mo3 C18 C19 C15 -63.0(11) . . . . ?
Mo3 C15A C19A C18A 61.1(17) . . . . ?
Mo3 C15A C16A C17A -68.6(19) . . . . ?
Mo3 C17A C18A C19A -63.3(17) . . . . ?
Mo3 C17A C16A C15A 66.7(17) . . . . ?
Mo3 C18A C19A C15A -57.6(17) . . . . ?
Mo4 C22 C23 C24 64.0(5) . . . . ?
Mo4 C22 C26 C25 -62.0(5) . . . . ?
Mo4 C23 C24 C25 66.2(5) . . . . ?
Mo4 C24 C25 C26 64.9(5) . . . . ?
Mo4 C25 C26 C22 62.1(5) . . . . ?
Al1 O9 C41 C42 -86.2(10) . . . . ?
Al1 O9 C41 C43 154.8(8) . . . . ?
Al1 O9 C41 C44 34.8(13) . . . . ?
Al1 O10 C45 C46 80.2(12) . . . . ?
Al1 O10 C45 C47 -38.9(13) . . . . ?
Al1 O10 C45 C48 -161.4(9) . . . . ?
Al1 O11 C49 C50 38.9(11) . . . . ?
Al1 O11 C49 C51 -82.9(10) . . . . ?
Al1 O11 C49 C52 157.2(7) . . . . ?
Al1 O12 C53 C54 82.7(12) . . . . ?
Al1 O12 C53 C55 -37.2(14) . . . . ?
Al1 O12 C53 C56 -156.1(9) . . . . ?
Al2 O13 C57 C58 -29.7(12) . . . . ?
Al2 O13 C57 C59 -149.3(8) . . . . ?
Al2 O13 C57 C60 91.9(10) . . . . ?
Al2 O14 C61 C62 169.8(8) . . . . ?
Al2 O14 C61 C63 49.8(13) . . . . ?
Al2 O14 C61 C64 -71.4(12) . . . . ?
Al2 O15 C65 C66 -50.5(13) . . . . ?
Al2 O15 C65 C67 -166.2(11) . . . . ?
Al2 O15 C65 C68 69.5(12) . . . . ?
Al2 O15 C65 C29 91.5(16) . . . . ?
Al2 O15 C65 C30 -160(3) . . . . ?
Al2 O15 C65 C35 -38(2) . . . . ?
Al2 O16 C69 C70 -159.2(8) . . . . ?
Al2 O16 C69 C71 93.4(12) . . . . ?
Al2 O16 C69 C72 -34.7(14) . . . . ?
Al2 O16 C69 C171 69.0(12) . . . . ?
Al2 O16 C69 C172 -47.2(13) . . . . ?
O9 Al1 O10 C45 -167.2(10) . . . . ?
O9 Al1 O11 C49 -69.8(9) . . . . ?
O9 Al1 O12 C53 -29.9(11) . . . . ?
O9 C41 C42 F1 170.9(6) . . . . ?
O9 C41 C42 F2 49.9(8) . . . . ?
O9 C41 C42 F3 -70.8(7) . . . . ?
O9 C41 C43 F4 47.9(8) . . . . ?
O9 C41 C43 F5 168.3(6) . . . . ?
O9 C41 C43 F6 -71.8(7) . . . . ?
O9 C41 C44 F7 166.2(7) . . . . ?
O9 C41 C44 F8 43.0(9) . . . . ?
O9 C41 C44 F9 -74.2(8) . . . . ?
O10 Al1 O9 C41 32.2(10) . . . . ?
O10 Al1 O11 C49 172.6(8) . . . . ?
O10 Al1 O12 C53 89.2(11) . . . . ?
O10 C45 C46 F10 44.1(10) . . . . ?
O10 C45 C46 F11 -74.4(9) . . . . ?
O10 C45 C46 F12 165.9(8) . . . . ?
O10 C45 C47 F13 164.5(8) . . . . ?
O10 C45 C47 F14 42.0(10) . . . . ?
O10 C45 C47 F15 -75.6(9) . . . . ?
O10 C45 C48 F16 -73.0(12) . . . . ?
O10 C45 C48 F17 164.7(10) . . . . ?
O10 C45 C48 F18 48.0(13) . . . . ?
O11 Al1 O9 C41 -84.9(10) . . . . ?
O11 Al1 O10 C45 -46.3(11) . . . . ?
O11 Al1 O12 C53 -152.9(10) . . . . ?
O11 C49 C50 F19 -166.8(6) . . . . ?
O11 C49 C50 F20 70.4(7) . . . . ?
O11 C49 C50 F21 -47.8(7) . . . . ?
O11 C49 C51 F22 -161.2(6) . . . . ?
O11 C49 C51 F23 78.4(7) . . . . ?
O11 C49 C51 F24 -40.6(9) . . . . ?
O11 C49 C52 F25 -166.7(6) . . . . ?
O11 C49 C52 F26 73.6(8) . . . . ?
O11 C49 C52 F27 -45.9(8) . . . . ?
O12 Al1 O9 C41 154.5(9) . . . . ?
O12 Al1 O10 C45 72.7(11) . . . . ?
O12 Al1 O11 C49 51.0(9) . . . . ?
O12 C53 C54 F28 70.9(8) . . . . ?
O12 C53 C54 F29 -47.1(10) . . . . ?
O12 C53 C54 F30 -172.9(7) . . . . ?
O12 C53 C55 F31 -162.1(7) . . . . ?
O12 C53 C55 F32 76.9(8) . . . . ?
O12 C53 C55 F33 -42.3(9) . . . . ?
O12 C53 C56 F34 -164.4(7) . . . . ?
O12 C53 C56 F35 75.8(9) . . . . ?
O12 C53 C56 F36 -44.4(11) . . . . ?
O13 Al2 O14 C61 154.0(10) . . . . ?
O13 Al2 O15 C65 51.5(10) . . . . ?
O13 Al2 O16 C69 86.3(9) . . . . ?
O13 C57 C58 F37 -155.3(6) . . . . ?
O13 C57 C58 F38 83.9(7) . . . . ?
O13 C57 C58 F39 -35.2(8) . . . . ?
O13 C57 C59 F40 -164.8(6) . . . . ?
O13 C57 C59 F41 75.9(7) . . . . ?
O13 C57 C59 F42 -43.7(7) . . . . ?
O13 C57 C60 F43 -166.7(6) . . . . ?
O13 C57 C60 F44 73.5(7) . . . . ?
O13 C57 C60 F45 -44.8(8) . . . . ?
O14 Al2 O13 C57 -32.7(10) . . . . ?
O14 Al2 O15 C65 -66.9(10) . . . . ?
O14 Al2 O16 C69 -157.2(9) . . . . ?
O14 C61 C62 F46 -166.1(6) . . . . ?
O14 C61 C62 F47 74.3(8) . . . . ?
O14 C61 C62 F48 -45.0(8) . . . . ?
O14 C61 C63 F49 -164.6(7) . . . . ?
O14 C61 C63 F50 76.0(8) . . . . ?
O14 C61 C63 F51 -41.0(10) . . . . ?
O14 C61 C64 F52 -161.7(7) . . . . ?
O14 C61 C64 F53 78.3(8) . . . . ?
O14 C61 C64 F54 -40.3(10) . . . . ?
O15 Al2 O13 C57 -156.0(9) . . . . ?
O15 Al2 O14 C61 -86.8(11) . . . . ?
O15 Al2 O16 C69 -32.5(9) . . . . ?
O15 C65 C66 F55 -166.9(9) . . . . ?
O15 C65 C66 F56 73.7(13) . . . . ?
O15 C65 C66 F57 -42.7(16) . . . . ?
O15 C65 C67 F58 -164.8(13) . . . . ?
O15 C65 C67 F59 71.6(17) . . . . ?
O15 C65 C67 F60 -46.9(12) . . . . ?
O15 C65 C68 F61 -165.5(9) . . . . ?
O15 C65 C68 F62 72.4(10) . . . . ?
O15 C65 C68 F63 -44.8(13) . . . . ?
O15 C65 C29 F73 -86(3) . . . . ?
O15 C65 C29 F74 166(2) . . . . ?
O15 C65 C29 F75 39(3) . . . . ?
O15 C65 C30 F60 -67(3) . . . . ?
O15 C65 C30 F76 56(5) . . . . ?
O15 C65 C30 F77 173(3) . . . . ?
O15 C65 C35 F78 -70(5) . . . . ?
O15 C65 C35 F79 164(3) . . . . ?
O15 C65 C35 F80 55(4) . . . . ?
O16 Al2 O13 C57 84.7(10) . . . . ?
O16 Al2 O14 C61 34.6(11) . . . . ?
O16 Al2 O15 C65 172.2(9) . . . . ?
O16 C69 C70 F64 78.3(11) . . . . ?
O16 C69 C70 F65 -29.5(12) . . . . ?
O16 C69 C70 F66 -161.2(14) . . . . ?
O16 C69 C70 F164 42.6(16) . . . . ?
O16 C69 C70 F165 -81.5(9) . . . . ?
O16 C69 C70 F166 172.4(11) . . . . ?
O16 C69 C71 F69 -168.4(10) . . . . ?
O16 C69 C71 F67 69.2(13) . . . . ?
O16 C69 C71 F68 -50.2(15) . . . . ?
O16 C69 C72 F70 80.5(14) . . . . ?
O16 C69 C72 F71 -41.0(18) . . . . ?
O16 C69 C72 F72 -153.2(13) . . . . ?
O16 C69 C171 F69 161.6(10) . . . . ?
O16 C69 C171 F167 44.8(14) . . . . ?
O16 C69 C171 F168 -78.4(13) . . . . ?
O16 C69 C172 F170 44.7(15) . . . . ?
O16 C69 C172 F171 -72.6(16) . . . . ?
O16 C69 C172 F172 161.9(15) . . . . ?
C1 C2 C3 Mo1 62.8(5) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C2 C1 C5 Mo1 -65.6(5) . . . . ?
C2 C1 C5 C4 -0.2(9) . . . . ?
C2 C3 C4 Mo1 62.1(5) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 Mo1 64.4(5) . . . . ?
C3 C4 C5 C1 0.4(9) . . . . ?
C5 C1 C2 Mo1 64.9(6) . . . . ?
C5 C1 C2 C3 -0.2(9) . . . . ?
C8 C9 C10 Mo2 -61.9(6) . . . . ?
C8 C9 C10 C11 0.4(9) . . . . ?
C9 C8 C12 Mo2 65.5(5) . . . . ?
C9 C8 C12 C11 0.6(9) . . . . ?
C9 C10 C11 Mo2 -63.7(5) . . . . ?
C9 C10 C11 C12 0.0(9) . . . . ?
C10 C11 C12 Mo2 -65.6(5) . . . . ?
C10 C11 C12 C8 -0.4(9) . . . . ?
C12 C8 C9 Mo2 -63.1(5) . . . . ?
C12 C8 C9 C10 -0.6(9) . . . . ?
C15 C16 C17 Mo3 62(2) . . . . ?
C15 C16 C17 C18 -6(3) . . . . ?
C16 C15 C19 Mo3 -67.5(16) . . . . ?
C16 C15 C19 C18 -3(2) . . . . ?
C16 C17 C18 Mo3 66.3(15) . . . . ?
C16 C17 C18 C19 3.1(19) . . . . ?
C17 C18 C19 Mo3 62.9(11) . . . . ?
C17 C18 C19 C15 -0.1(18) . . . . ?
C19 C15 C16 Mo3 67.1(12) . . . . ?
C19 C15 C16 C17 6(3) . . . . ?
C22 C23 C24 Mo4 -65.5(5) . . . . ?
C22 C23 C24 C25 0.7(9) . . . . ?
C23 C22 C26 Mo4 62.7(5) . . . . ?
C23 C22 C26 C25 0.7(8) . . . . ?
C23 C24 C25 Mo4 -65.1(5) . . . . ?
C23 C24 C25 C26 -0.2(9) . . . . ?
C24 C25 C26 Mo4 -62.3(5) . . . . ?
C24 C25 C26 C22 -0.3(9) . . . . ?
C26 C22 C23 Mo4 -64.8(5) . . . . ?
C26 C22 C23 C24 -0.8(8) . . . . ?
C42 C41 C43 F4 -71.1(7) . . . . ?
C42 C41 C43 F5 49.3(8) . . . . ?
C42 C41 C43 F6 169.2(6) . . . . ?
C42 C41 C44 F7 -72.4(8) . . . . ?
C42 C41 C44 F8 164.4(7) . . . . ?
C42 C41 C44 F9 47.2(8) . . . . ?
C43 C41 C42 F1 -71.2(7) . . . . ?
C43 C41 C42 F2 167.8(6) . . . . ?
C43 C41 C42 F3 47.1(8) . . . . ?
C43 C41 C44 F7 46.9(9) . . . . ?
C43 C41 C44 F8 -76.3(8) . . . . ?
C43 C41 C44 F9 166.4(6) . . . . ?
C44 C41 C42 F1 47.7(8) . . . . ?
C44 C41 C42 F2 -73.3(8) . . . . ?
C44 C41 C42 F3 166.0(6) . . . . ?
C44 C41 C43 F4 170.1(6) . . . . ?
C44 C41 C43 F5 -69.4(8) . . . . ?
C44 C41 C43 F6 50.4(8) . . . . ?
C46 C45 C47 F13 44.1(10) . . . . ?
C46 C45 C47 F14 -78.3(9) . . . . ?
C46 C45 C47 F15 164.0(7) . . . . ?
C46 C45 C48 F16 46.2(12) . . . . ?
C46 C45 C48 F17 -76.1(12) . . . . ?
C46 C45 C48 F18 167.2(10) . . . . ?
C47 C45 C46 F10 165.0(8) . . . . ?
C47 C45 C46 F11 46.6(9) . . . . ?
C47 C45 C46 F12 -73.1(10) . . . . ?
C47 C45 C48 F16 165.0(9) . . . . ?
C47 C45 C48 F17 42.7(13) . . . . ?
C47 C45 C48 F18 -74.0(12) . . . . ?
C48 C45 C46 F10 -73.7(10) . . . . ?
C48 C45 C46 F11 167.8(8) . . . . ?
C48 C45 C46 F12 48.1(12) . . . . ?
C48 C45 C47 F13 -75.3(11) . . . . ?
C48 C45 C47 F14 162.3(8) . . . . ?
C48 C45 C47 F15 44.6(10) . . . . ?
C50 C49 C51 F22 76.2(8) . . . . ?
C50 C49 C51 F23 -44.1(8) . . . . ?
C50 C49 C51 F24 -163.1(6) . . . . ?
C50 C49 C52 F25 -46.8(8) . . . . ?
C50 C49 C52 F26 -166.5(6) . . . . ?
C50 C49 C52 F27 74.0(8) . . . . ?
C51 C49 C50 F19 -44.4(8) . . . . ?
C51 C49 C50 F20 -167.1(6) . . . . ?
C51 C49 C50 F21 74.6(7) . . . . ?
C51 C49 C52 F25 72.8(8) . . . . ?
C51 C49 C52 F26 -46.9(8) . . . . ?
C51 C49 C52 F27 -166.4(6) . . . . ?
C52 C49 C50 F19 75.4(7) . . . . ?
C52 C49 C50 F20 -47.4(7) . . . . ?
C52 C49 C50 F21 -165.7(6) . . . . ?
C52 C49 C51 F22 -42.7(9) . . . . ?
C52 C49 C51 F23 -163.0(6) . . . . ?
C52 C49 C51 F24 77.9(8) . . . . ?
C54 C53 C55 F31 76.9(8) . . . . ?
C54 C53 C55 F32 -44.1(8) . . . . ?
C54 C53 C55 F33 -163.3(6) . . . . ?
C54 C53 C56 F34 -43.9(10) . . . . ?
C54 C53 C56 F35 -163.7(7) . . . . ?
C54 C53 C56 F36 76.2(10) . . . . ?
C55 C53 C54 F28 -166.8(6) . . . . ?
C55 C53 C54 F29 75.2(8) . . . . ?
C55 C53 C54 F30 -50.5(9) . . . . ?
C55 C53 C56 F34 74.2(9) . . . . ?
C55 C53 C56 F35 -45.6(10) . . . . ?
C55 C53 C56 F36 -165.8(8) . . . . ?
C56 C53 C54 F28 -48.8(8) . . . . ?
C56 C53 C54 F29 -166.7(7) . . . . ?
C56 C53 C54 F30 67.5(10) . . . . ?
C56 C53 C55 F31 -43.0(10) . . . . ?
C56 C53 C55 F32 -164.0(7) . . . . ?
C56 C53 C55 F33 76.8(8) . . . . ?
C58 C57 C59 F40 72.7(7) . . . . ?
C58 C57 C59 F41 -46.6(7) . . . . ?
C58 C57 C59 F42 -166.2(6) . . . . ?
C58 C57 C60 F43 -42.1(7) . . . . ?
C58 C57 C60 F44 -162.0(5) . . . . ?
C58 C57 C60 F45 79.7(7) . . . . ?
C59 C57 C58 F37 -36.8(8) . . . . ?
C59 C57 C58 F38 -157.5(5) . . . . ?
C59 C57 C58 F39 83.3(7) . . . . ?
C59 C57 C60 F43 75.9(7) . . . . ?
C59 C57 C60 F44 -43.9(7) . . . . ?
C59 C57 C60 F45 -162.2(6) . . . . ?
C60 C57 C58 F37 81.6(7) . . . . ?
C60 C57 C58 F38 -39.2(7) . . . . ?
C60 C57 C58 F39 -158.3(5) . . . . ?
C60 C57 C59 F40 -45.0(8) . . . . ?
C60 C57 C59 F41 -164.3(5) . . . . ?
C60 C57 C59 F42 76.1(7) . . . . ?
C62 C61 C63 F49 76.7(8) . . . . ?
C62 C61 C63 F50 -42.6(9) . . . . ?
C62 C61 C63 F51 -159.7(7) . . . . ?
C62 C61 C64 F52 -44.1(9) . . . . ?
C62 C61 C64 F53 -164.1(6) . . . . ?
C62 C61 C64 F54 77.3(9) . . . . ?
C63 C61 C62 F46 -44.3(9) . . . . ?
C63 C61 C62 F47 -163.9(7) . . . . ?
C63 C61 C62 F48 76.9(8) . . . . ?
C63 C61 C64 F52 74.7(9) . . . . ?
C63 C61 C64 F53 -45.2(8) . . . . ?
C63 C61 C64 F54 -163.8(8) . . . . ?
C64 C61 C62 F46 73.8(8) . . . . ?
C64 C61 C62 F47 -45.8(8) . . . . ?
C64 C61 C62 F48 -165.0(6) . . . . ?
C64 C61 C63 F49 -41.8(9) . . . . ?
C64 C61 C63 F50 -161.2(7) . . . . ?
C64 C61 C63 F51 81.8(9) . . . . ?
C70 C69 C71 F69 78.8(12) . . . . ?
C70 C69 C71 F67 -43.6(12) . . . . ?
C70 C69 C71 F68 -163.0(13) . . . . ?
C70 C69 C72 F70 -156.6(12) . . . . ?
C70 C69 C72 F71 81.9(16) . . . . ?
C70 C69 C72 F72 -30.3(17) . . . . ?
C70 C69 C171 F69 35.5(15) . . . . ?
C70 C69 C171 F167 -81.4(14) . . . . ?
C70 C69 C171 F168 155.5(11) . . . . ?
C70 C69 C172 F170 159.7(13) . . . . ?
C70 C69 C172 F171 42.4(16) . . . . ?
C70 C69 C172 F172 -83.1(17) . . . . ?
C71 C69 C70 F64 -168.0(11) . . . . ?
C71 C69 C70 F65 84.2(12) . . . . ?
C71 C69 C70 F66 -47.5(17) . . . . ?
C71 C69 C72 F70 -45.6(16) . . . . ?
C71 C69 C72 F71 -167.1(14) . . . . ?
C71 C69 C72 F72 80.7(17) . . . . ?
C72 C69 C70 F64 -48.9(12) . . . . ?
C72 C69 C70 F65 -156.6(12) . . . . ?
C72 C69 C70 F66 71.7(17) . . . . ?
C72 C69 C71 F69 -39.0(15) . . . . ?
C72 C69 C71 F67 -161.3(12) . . . . ?
C72 C69 C71 F68 79.3(15) . . . . ?
C171 C69 C70 F164 170.6(14) . . . . ?
C171 C69 C70 F165 46.5(12) . . . . ?
C171 C69 C70 F166 -59.7(15) . . . . ?
C171 C69 C172 F170 -75.7(15) . . . . ?
C171 C69 C172 F171 167.0(14) . . . . ?
C171 C69 C172 F172 41.5(19) . . . . ?
C172 C69 C70 F164 -74.3(16) . . . . ?
C172 C69 C70 F165 161.6(10) . . . . ?
C172 C69 C70 F166 55.4(13) . . . . ?
C172 C69 C171 F69 -78.8(13) . . . . ?
C172 C69 C171 F167 164.4(13) . . . . ?
C172 C69 C171 F168 41.3(14) . . . . ?
C66 C65 C67 F58 76.1(17) . . . . ?
C66 C65 C67 F59 -47.5(17) . . . . ?
C66 C65 C67 F60 -166.0(11) . . . . ?
C66 C65 C68 F61 -43.8(14) . . . . ?
C66 C65 C68 F62 -166.0(11) . . . . ?
C66 C65 C68 F63 76.8(14) . . . . ?
C67 C65 C66 F55 -48.1(13) . . . . ?
C67 C65 C66 F56 -167.5(13) . . . . ?
C67 C65 C66 F57 76.1(16) . . . . ?
C67 C65 C68 F61 70.8(15) . . . . ?
C67 C65 C68 F62 -51.4(15) . . . . ?
C67 C65 C68 F63 -168.6(13) . . . . ?
C68 C65 C66 F55 70.5(13) . . . . ?
C68 C65 C66 F56 -48.9(16) . . . . ?
C68 C65 C66 F57 -165.3(12) . . . . ?
C68 C65 C67 F58 -40(2) . . . . ?
C68 C65 C67 F59 -163.6(13) . . . . ?
C68 C65 C67 F60 77.9(13) . . . . ?
C29 C65 C30 F60 39(4) . . . . ?
C29 C65 C30 F76 162(4) . . . . ?
C29 C65 C30 F77 -82(4) . . . . ?
C29 C65 C35 F78 170(3) . . . . ?
C29 C65 C35 F79 44(4) . . . . ?
C29 C65 C35 F80 -65(5) . . . . ?
C30 C65 C29 F73 169(4) . . . . ?
C30 C65 C29 F74 61(4) . . . . ?
C30 C65 C29 F75 -66(4) . . . . ?
C30 C65 C35 F78 45(5) . . . . ?
C30 C65 C35 F79 -81(4) . . . . ?
C30 C65 C35 F80 170(3) . . . . ?
C35 C65 C29 F73 40(4) . . . . ?
C35 C65 C29 F74 -68(4) . . . . ?
C35 C65 C29 F75 165(3) . . . . ?
C35 C65 C30 F60 171(3) . . . . ?
C35 C65 C30 F76 -66(5) . . . . ?
C35 C65 C30 F77 50(5) . . . . ?
C17A C18A C19A Mo3 59.9(16) . . . . ?
C17A C18A C19A C15A 2(3) . . . . ?
C18A C17A C16A Mo3 -61(2) . . . . ?
C18A C17A C16A C15A 6(3) . . . . ?
C19A C15A C16A Mo3 65(2) . . . . ?
C19A C15A C16A C17A -4(3) . . . . ?
C16A C15A C19A Mo3 -60(2) . . . . ?
C16A C15A C19A C18A 1(3) . . . . ?
C16A C17A C18A Mo3 58(2) . . . . ?
C16A C17A C18A C19A -6(3) . . . . ?
loop_
_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
-0.2334 -10.2904 -14.4489 -0.1560 0.1168 0.9808
0.1211 10.3271 14.4202 0.1641 -0.1230 -0.9788
-9.3998 -2.1712 -9.6744 0.5901 -0.4538 0.6677
10.2914 -0.0792 7.1825 -0.6870 0.5276 -0.4996
10.5569 -5.4255 -0.0502 -0.7939 0.6080 -0.0091
-10.5569 5.4255 0.0502 0.7939 -0.6080 0.0091
-3.0822 -12.4899 10.8453 -0.6076 -0.7931 0.0424
-1.2773 -5.1433 17.6006 -0.5114 -0.6696 -0.5387
1.4093 5.6802 -17.3552 0.5233 0.6851 0.5067
2.8908 11.7095 -12.0716 0.6075 0.7933 0.0409
-0.8555 11.1314 -13.5251 0.8075 0.5566 0.1951
1.0566 16.1936 0.2189 0.6577 0.4513 -0.6031
-1.0267 -16.1990 0.0427 -0.6648 -0.4562 0.5916
0.8974 -10.9019 13.7606 -0.8043 -0.5544 -0.2140
-0.2625 -13.5280 -10.3550 -0.3795 -0.0687 0.9227
-5.1685 10.7667 -10.9491 0.9666 0.1804 0.1820
-0.2685 14.2633 8.9719 0.4675 0.0851 -0.8799
-0.5995 11.6590 12.9907 0.2894 -0.1044 -0.9515
8.8892 -2.4438 10.8553 -0.7913 0.2782 -0.5444
-1.7337 -12.0625 12.2124 -0.6867 -0.7247 -0.0567
1.6922 11.8913 -12.4473 0.6860 0.7239 0.0735
-8.3830 -9.6111 -5.4548 0.1230 -0.6692 0.7329
-4.2388 -10.0102 -12.8337 0.0346 -0.1976 0.9797
-7.0539 9.8876 -8.9193 0.9862 -0.0246 0.1635
0.8416 -8.9904 -15.5082 -0.1337 0.2500 0.9590
