#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:37:17 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/43/7134391.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_7134391
loop_
_publ_author_name
'Zimmermann, Lisa'
'Land, Michael A.'
'Riesinger, Christoph'
'Macdonald, Charles L. B.'
'Scheer, Manfred'
_publ_section_title
;
 Synthesis of heteropnictogen ligands via PI transfer
;
_journal_issue                   38
_journal_name_full               'Chemical Communications'
_journal_page_first              6973
_journal_page_last               6976
_journal_paper_doi               10.1039/D5CC01162K
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C35 H25 Mo5 O10 P2 Sb2, C32 H12 B F24'
_chemical_formula_sum            'C67 H37 B F24 Mo5 O10 P2 Sb2'
_chemical_formula_weight         2253.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-16
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.01.10 svn.r16582094 for OlexSys, GUI svn.r7115)
;
_audit_update_record
;
2025-03-03 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.3230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9232(2)
_cell_length_b                   20.7180(2)
_cell_length_c                   20.1171(2)
_cell_measurement_reflns_used    52717
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.9490
_cell_measurement_theta_min      2.5260
_cell_volume                     7242.47(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00 120.00   0.50    0.17    --   79.75  23.00-161.24  108
  2  ω    101.00 126.00   0.50    0.17    --   79.75  23.00-128.49   50
  3  ω     81.00 120.00   0.50    0.17    --   79.75  21.00-134.48   78
  4  ω     49.00 103.00   0.50    0.17    --   63.24  15.00-150.00  108
  5  ω     78.00 108.00   0.50    0.17    --   63.24  15.00 -90.00   60
  6  ω     48.00  93.00   0.50    0.17    --   79.75   4.00-149.22   90
  7  ω     68.00 110.00   0.50    0.17    --   79.75   1.00 -34.13   84
  8  ω     74.00 100.00   0.50    0.17    --   79.75  23.00 130.22   52
  9  ω     82.00 112.00   0.50    0.17    --   79.75  22.00 147.43   60
 10  ω     54.00  85.00   0.50    0.17    --   79.75  19.00 134.64   62
 11  ω     44.00  69.00   0.50    0.17    --   79.75  -4.00 -31.66   50
 12  ω     62.00  98.00   0.50    0.17    --   79.75-128.00-106.37   72
 13  ω     43.00  68.00   0.50    0.17    --   63.24-146.00-118.00   50
 14  ω     44.00  69.00   0.50    0.17    --   75.99-126.00  48.00   50
 15  ω     31.00  75.00   0.50    0.17    --   63.24-126.00  48.00   88
 16  ω     41.00 110.00   0.50    0.17    --   79.75-129.00 124.34  138
 17  ω     44.00  69.00   0.50    0.17    --   75.65-126.00  48.00   50
 18  ω     27.00  81.00   0.50    0.17    --   63.24-125.00 -60.00  108
 19  ω     43.00 106.00   0.50    0.17    --   79.75-124.00  79.05  126
 20  ω     52.00  77.00   0.50    0.17    --   75.65 -95.00 120.00   50
 21  ω     39.00  78.00   0.50    0.17    --   79.75-118.00  62.55   78
 22  ω     46.00  71.00   0.50    0.17    --   63.24 -95.00 -60.00   50
 23  ω     31.00  57.00   0.50    0.17    --   63.24 -95.00-150.00   52
 24  ω     40.00  81.00   0.50    0.17    --   79.75  -4.00 -95.38   82
 25  ω     66.00  91.00   0.50    0.17    --   75.65 146.00 -67.00   50
 26  ω    -65.00 -40.00   0.50    0.17    --  -63.74 146.00 -67.00   50
 27  ω    -99.00 -74.00   0.50    0.17    --  -73.72 146.00 -67.00   50
 28  ω   -101.00 -76.00   0.50    0.17    --  -76.64 146.00 -67.00   50
 29  ω   -107.00 -73.00   0.50    0.17    --  -78.25 127.00 -35.01   68
 30  ω   -113.00 -87.00   0.50    0.17    --  -78.25 136.00  44.06   52
 31  ω    -70.00 -40.00   0.50    0.17    --  -73.72 125.00   0.00   60
 32  ω   -108.00 -82.00   0.50    0.17    --  -78.25 129.00  89.02   52
 33  ω    -98.00 -61.00   0.50    0.17    --  -73.72 126.00 125.00   74
 34  ω    -57.00 -32.00   0.50    0.17    --  -63.74 126.00 125.00   50
 35  ω    -70.00 -45.00   0.50    0.17    --  -76.64 126.00 125.00   50
 36  ω   -100.00 -61.00   0.50    0.17    --  -78.25 116.00 147.87   78
 37  ω    -76.00 -44.00   0.50    0.17    --  -78.25 113.00  86.61   64
 38  ω    -97.00 -60.00   0.50    0.17    --  -78.25 113.00  96.02   74
 39  ω    -88.00 -63.00   0.50    0.17    --  -78.25  98.00  92.46   50
 40  ω    -81.00 -44.00   0.50    0.17    --  -78.25  98.00  79.57   74
 41  ω    -80.00 -42.00   0.50    0.17    --  -78.25  97.00 179.52   76
 42  ω    -72.00 -46.00   0.50    0.17    --  -78.25 121.00  44.15   52
 43  ω    -81.00 -56.00   0.50    0.17    --  -78.25  87.00 101.94   50
 44  ω    -89.00 -63.00   0.50    0.17    --  -78.25 101.00  40.77   52
 45  ω    -97.00 -72.00   0.50    0.17    --  -73.72 125.00   0.00   50
 46  ω    -77.00 -52.00   0.50    0.17    --  -78.25  90.00 -59.72   50
 47  ω    -64.00 -39.00   0.50    0.17    --  -78.25  62.00  23.36   50
 48  ω    -61.00 -36.00   0.50    0.17    --  -78.25  56.00   5.38   50
 49  ω    -60.00 -35.00   0.50    0.17    --  -78.25  56.00 174.70   50
 50  ω    -61.00 -36.00   0.50    0.17    --  -78.25  56.00 128.87   50
 51  ω   -108.00 -35.00   0.50    0.17    --  -63.74 -15.00   0.00  146
 52  ω   -107.00 -77.00   0.50    0.17    --  -76.64-126.00  48.00   60
 53  ω   -110.00 -85.00   0.50    0.17    --  -73.72-146.00-118.00   50
 54  ω   -112.00 -87.00   0.50    0.17    --  -76.64-146.00-118.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0508065000
_diffrn_orient_matrix_UB_12      -0.0040169000
_diffrn_orient_matrix_UB_13      -0.0815376000
_diffrn_orient_matrix_UB_21      -0.0024593000
_diffrn_orient_matrix_UB_22      -0.0740709000
_diffrn_orient_matrix_UB_23      0.0055606000
_diffrn_orient_matrix_UB_31      -0.0725973000
_diffrn_orient_matrix_UB_32      0.0052773000
_diffrn_orient_matrix_UB_33      0.0165736000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            112565
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.163
_diffrn_reflns_theta_min         2.543
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.185
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
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 red'
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_description       block
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         14709
_refine_ls_number_restraints     592
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0622P)²+11.8346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12354
_reflns_number_total             14709
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01162k3.cif
_cod_data_source_block           lz747_cu1_abs
_cod_depositor_comments
'Adding full bibliography for 7134388--7134391.cif.'
_cod_original_cell_volume        7242.46(14)
_cod_database_code               7134391
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C67 H37 O10 Mo3 P2 Sb2 B F24'
_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.
;
_cell_oxdiff_angle_alpha         90.0194(11)
_cell_oxdiff_angle_beta          113.3168(14)
_cell_oxdiff_angle_gamma         90.0170(11)
_cell_oxdiff_length_a            18.9247(3)
_cell_oxdiff_length_b            20.7155(2)
_cell_oxdiff_length_c            20.1170(3)
_cell_oxdiff_measurement_reflns_used 52716
_cell_oxdiff_volume              7242.48(17)
_shelx_estimated_absorpt_t_max   0.483
_shelx_estimated_absorpt_t_min   0.210
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O10-C67
 1.2 with sigma of 0.02
 Mo6-C69
 2 with sigma of 0.02
 O11-C69
 1.2 with sigma of 0.02
 F31-C23 = F33-C23 = F32-C23
 1.33 with sigma of 0.02
 C75-C76 = C75-C79 = C76-C77 = C77-C78 = C78-C79
 1.42 with sigma of 0.02
 Mo5-C67
 2 with sigma of 0.02
 C70-C71 = C70-C74 = C71-C72 = C72-C73 = C73-C74
 1.42 with sigma of 0.02
 O13-C80
 1.2 with sigma of 0.02
 Mo4-C80
 2 with sigma of 0.02
 F25-C34 = F26-C34 = F27-C34
 1.33 with sigma of 0.02
 F30-C26 = F28-C26 = F29-C26
 1.33 with sigma of 0.02
 F35-C45 = F34-C45 = F36-C45
 1.33 with sigma of 0.02
 F35-C45 = F36-C45 = F34-C45
 1.33 with sigma of 0.02
 F23A-C41 = F21A-C41 = F24A-C41
 1.33 with sigma of 0.02
 F32-F33
 2.2 with sigma of 0.04
 F33-F31
 2.2 with sigma of 0.04
 C75-C77 = C75-C78 = C76-C78 = C77-C79
 2.29 with sigma of 0.04
 C70-C72 = C70-C73 = C71-C73 = C72-C74
 2.29 with sigma of 0.04
 F25-F26
 2.2 with sigma of 0.04
 F26-F27
 2.2 with sigma of 0.04
 F27-F25
 2.2 with sigma of 0.04
 F30-F28
 2.2 with sigma of 0.04
 F28-F29
 2.2 with sigma of 0.04
 F29-F30
 2.2 with sigma of 0.04
 F31-F32
 2.2 with sigma of 0.04
 F34-F36
 2.2 with sigma of 0.04
 F36-F35
 2.2 with sigma of 0.04
 F35-F34
 2.2 with sigma of 0.04
 F21A-F24A
 2.2 with sigma of 0.04
 F24A-F23A
 2.2 with sigma of 0.04
 F23A-F21A
 2.2 with sigma of 0.04
 C76-C77 \\sim C75-C76 \\sim C77-C78 \\sim C75-C79 \\sim C78-C79
 with sigma of 0.02
 C77-C79 \\sim C76-C78 \\sim C75-C78 \\sim C75-C77 \\sim C76-C79
 with sigma of 0.04
 C71-C72 \\sim C70-C71 \\sim C72-C73 \\sim C70-C74 \\sim C73-C74
 with sigma of 0.02
 C72-C74 \\sim C71-C73 \\sim C70-C73 \\sim C70-C72 \\sim C71-C74
 with sigma of 0.04
3. Restrained planarity
 C75, C76, C77, C78, C79
 with sigma of 0.1
 C70, C71, C72, C73, C74
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C69 \\sim Sb2: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F8 \\sim F9 \\sim F10 \\sim C23 \\sim F31 \\sim F32 \\sim F33: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C67 \\sim Sb3: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C54 \\sim C75: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F12 \\sim F18 \\sim F20 \\sim C34 \\sim F25 \\sim F26 \\sim F27: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
F16 \\sim F17 \\sim F19 \\sim C26 \\sim F28 \\sim F29 \\sim F30: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
F7 \\sim F15 \\sim F22 \\sim C45 \\sim F34 \\sim F35 \\sim F36: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
F21 \\sim F23 \\sim C41 \\sim F24 \\sim F21A \\sim F24A \\sim F23A: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(C69) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C75, C76, C77, C78, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70, C71, C72, C73, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Mo6)=Sof(Sb3)=Sof(O11)=Sof(O12)=Sof(C68)=Sof(C69)=Sof(C70)=Sof(H70)=
 Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=
 Sof(C75)=Sof(H75)=Sof(C76)=Sof(H76)=Sof(C77)=Sof(H77)=Sof(C78)=Sof(H78)=
 Sof(C79)=Sof(H79)=Sof(O13)=Sof(C80)=Sof(Mo7)=Sof(P3)=1-FVAR(1)
 Sof(Mo4)=Sof(Sb2)=Sof(Mo5)=Sof(P2)=Sof(C54)=Sof(O8)=Sof(O9)=Sof(C56)=Sof(H56)=
 Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=
 Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=
 Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(O10)=FVAR(1)
 Sof(F25)=Sof(F26)=Sof(F27)=1-FVAR(2)
 Sof(F12)=Sof(F18)=Sof(F20)=FVAR(2)
 Sof(F28)=Sof(F29)=Sof(F30)=1-FVAR(3)
 Sof(F16)=Sof(F17)=Sof(F19)=FVAR(3)
 Sof(F31)=Sof(F32)=Sof(F33)=1-FVAR(4)
 Sof(F8)=Sof(F9)=Sof(F10)=FVAR(4)
 Sof(F34)=Sof(F35)=Sof(F36)=1-FVAR(5)
 Sof(F7)=Sof(F15)=Sof(F22)=FVAR(5)
 Sof(F21A)=Sof(F24A)=Sof(F23A)=1-FVAR(6)
 Sof(F21)=Sof(F23)=Sof(F24)=FVAR(6)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C9(H9), C12(H12), C13(H13), C15(H15), C19(H19),
 C20(H20), C22(H22), C24(H24), C29(H29), C32(H32), C33(H33), C36(H36), C38(H38),
  C39(H39), C42(H42), C43(H43), C46(H46), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
  C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C70(H70),
 C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78),
  C79(H79)
7.b Fitted pentagon refined as free rotating group:
 C56(C57,C58,C59,C60), C62(C63,C64,C65,C66)
;
_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 2.403
_oxdiff_exptl_absorpt_empirical_full_min 0.684
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sb1 Sb 0.36240(2) 0.27864(2) 0.45925(2) 0.04622(9) Uani 1 1 d . . . . .
Mo1 Mo 0.25545(2) 0.41423(2) 0.55791(2) 0.04131(10) Uani 1 1 d . . . . .
Mo2 Mo 0.34856(2) 0.39419(2) 0.37737(2) 0.04481(10) Uani 1 1 d . . . . .
Mo3 Mo 0.21954(2) 0.29355(2) 0.34648(2) 0.04551(10) Uani 1 1 d . . . . .
Mo4 Mo 0.29993(8) 0.62871(6) 0.63793(7) 0.0589(3) Uani 0.6960(14) 1 d . . P A 1
Sb2 Sb 0.24191(4) 0.55119(4) 0.72186(3) 0.0643(2) Uani 0.6960(14) 1 d . U P A 1
Mo5 Mo 0.13050(4) 0.59867(3) 0.59582(5) 0.05086(19) Uani 0.6960(14) 1 d D . P A
1
P1 P 0.27946(7) 0.36804(6) 0.45403(6) 0.0406(2) Uani 1 1 d . . . . .
P2 P 0.2379(2) 0.52371(19) 0.60396(15) 0.0431(6) Uani 0.6960(14) 1 d . . P A 1
F1 F 0.12991(17) 0.56319(14) 0.20981(17) 0.0535(7) Uani 1 1 d . . . . .
F2 F 0.10499(18) 0.43913(17) -0.23888(17) 0.0624(8) Uani 1 1 d . . . . .
F3 F 0.12387(19) 0.66319(15) 0.1843(2) 0.0654(9) Uani 1 1 d . . . . .
F4 F 0.19978(19) 0.62949(17) 0.28974(18) 0.0644(8) Uani 1 1 d . . . . .
F5 F 0.00814(19) 0.38650(17) -0.23677(19) 0.0686(9) Uani 1 1 d . . . . .
F6 F 0.0037(2) 0.48918(18) -0.24489(18) 0.0726(9) Uani 1 1 d . . . . .
F7 F 0.3629(8) 0.7909(5) -0.1033(8) 0.066(3) Uani 0.68(2) 1 d . U P B 1
F8 F 0.3860(3) 0.4062(2) -0.15223(19) 0.0702(14) Uani 0.866(7) 1 d . U P C 1
F9 F 0.4387(3) 0.4968(2) -0.1238(3) 0.0733(13) Uani 0.866(7) 1 d . U P C 1
O1 O 0.3990(2) 0.49190(18) 0.5630(2) 0.0588(9) Uani 1 1 d . . . . .
O2 O 0.5051(2) 0.4126(2) 0.5104(2) 0.0644(10) Uani 1 1 d . . . . .
O3 O 0.0470(2) 0.4646(2) 0.5792(2) 0.0644(10) Uani 1 1 d . . . . .
F10 F 0.5018(3) 0.4125(3) -0.0747(3) 0.0821(17) Uani 0.866(7) 1 d . U P C 1
F11 F 0.0815(2) 0.7718(2) -0.1903(3) 0.1067(17) Uani 1 1 d . . . . .
F12 F 0.4462(5) 0.3790(4) 0.1951(4) 0.079(2) Uani 0.709(10) 1 d . U P D 1
F13 F 0.0563(2) 0.7457(3) -0.1015(2) 0.1036(15) Uani 1 1 d . . . . .
O4 O 0.1052(3) 0.4089(2) 0.2929(3) 0.0774(12) Uani 1 1 d . . . . .
F14 F 0.0339(2) 0.6818(2) -0.1863(3) 0.1084(17) Uani 1 1 d . . . . .
O5 O 0.4303(3) 0.2921(2) 0.3166(3) 0.0745(12) Uani 1 1 d . . . . .
O6 O 0.1066(2) 0.4566(2) 0.4277(3) 0.0786(13) Uani 1 1 d . . . . .
C1 C 0.1710(3) 0.6384(2) -0.0733(2) 0.0413(10) Uani 1 1 d . . . . .
H1 H 0.126160 0.617808 -0.073336 0.050 Uiso 1 1 calc R U . . .
O7 O 0.1304(3) 0.2484(3) 0.4387(3) 0.0855(14) Uani 1 1 d . . . . .
F15 F 0.4181(7) 0.7512(9) -0.0008(6) 0.115(5) Uani 0.68(2) 1 d . U P B 1
F16 F 0.4614(5) 0.6472(7) 0.3172(4) 0.100(4) Uani 0.735(16) 1 d . U P E 1
C2 C 0.2358(3) 0.6078(2) 0.1919(3) 0.0417(10) Uani 1 1 d . . . . .
C3 C 0.3477(3) 0.5861(2) 0.1400(3) 0.0413(10) Uani 1 1 d . . . . .
H3 H 0.387534 0.578123 0.123572 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3205(2) 0.4950(2) 0.0135(2) 0.0392(9) Uani 1 1 d . . . . .
C5 C 0.3107(3) 0.6231(2) 0.2356(3) 0.0434(10) Uani 1 1 d . . . . .
H5 H 0.323524 0.640256 0.282791 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4036(2) 0.4422(2) -0.0368(2) 0.0406(10) Uani 1 1 d . . . . .
F17 F 0.4948(4) 0.5769(3) 0.2617(5) 0.080(2) Uani 0.735(16) 1 d . U P E 1
C7 C 0.2429(3) 0.6092(2) -0.0365(2) 0.0417(10) Uani 1 1 d . . . . .
F18 F 0.3568(3) 0.3186(3) 0.1296(3) 0.084(2) Uani 0.709(10) 1 d . U P D 1
C8 C 0.2716(3) 0.5705(2) 0.0940(2) 0.0390(9) Uani 1 1 d . . . . .
C9 C 0.3502(2) 0.4897(2) -0.0398(2) 0.0395(9) Uani 1 1 d . . . . .
H9 H 0.333542 0.519192 -0.079162 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3672(3) 0.6127(2) 0.2084(3) 0.0418(10) Uani 1 1 d . . . . .
C11 C 0.1755(2) 0.4985(2) -0.0228(2) 0.0410(10) Uani 1 1 d . . . . .
C12 C 0.2163(3) 0.5838(2) 0.1224(2) 0.0399(9) Uani 1 1 d . . . . .
H12 H 0.163643 0.576164 0.093012 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3465(3) 0.4486(2) 0.0683(2) 0.0423(10) Uani 1 1 d . . . . .
H13 H 0.327537 0.450106 0.105517 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1634(3) 0.6961(2) -0.1095(3) 0.0470(11) Uani 1 1 d . . . . .
C15 C 0.4284(3) 0.3972(2) 0.0181(2) 0.0416(10) Uani 1 1 d . . . . .
H15 H 0.464654 0.364867 0.019731 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3985(3) 0.4007(2) 0.0710(2) 0.0426(10) Uani 1 1 d . . . . .
F19 F 0.4779(3) 0.6704(5) 0.2220(4) 0.087(3) Uani 0.735(16) 1 d . U P E 1
C17 C 0.0828(3) 0.4453(2) -0.1316(3) 0.0465(11) Uani 1 1 d . . . . .
C18 C 0.3445(3) 0.4646(2) 0.5589(3) 0.0469(11) Uani 1 1 d . . . . .
C19 C 0.1447(3) 0.4612(2) 0.0169(3) 0.0467(11) Uani 1 1 d . . . . .
H19 H 0.165279 0.465313 0.068064 0.056 Uiso 1 1 calc R U . . .
C20 C 0.1420(3) 0.4891(2) -0.0984(3) 0.0441(10) Uani 1 1 d . . . . .
H20 H 0.160798 0.513671 -0.127837 0.053 Uiso 1 1 calc R U . . .
F20 F 0.4685(5) 0.3087(4) 0.1316(4) 0.089(3) Uani 0.709(10) 1 d . U P D 1
C21 C 0.0842(3) 0.4178(3) -0.0166(3) 0.0520(12) Uani 1 1 d . . . . .
C22 C 0.0529(3) 0.4096(3) -0.0905(3) 0.0522(12) Uani 1 1 d . . . . .
H22 H 0.011735 0.380210 -0.112745 0.063 Uiso 1 1 calc R U . . .
C23 C 0.4323(3) 0.4376(3) -0.0961(3) 0.0513(12) Uani 1 1 d D U . . .
F21 F 0.0632(7) 0.4056(4) 0.0917(5) 0.092(3) Uani 0.665(12) 1 d . U P F 1
C24 C 0.3067(3) 0.6435(2) -0.0372(3) 0.0451(10) Uani 1 1 d . . . . .
H24 H 0.356769 0.625921 -0.012610 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1496(3) 0.3717(3) 0.3151(3) 0.0544(13) Uani 1 1 d . . . . .
C26 C 0.4490(3) 0.6289(3) 0.2534(3) 0.0525(12) Uani 1 1 d D U . . .
C27 C 0.0495(3) 0.4401(3) -0.2122(3) 0.0534(12) Uani 1 1 d . . . . .
C28 C 0.2989(3) 0.7019(3) -0.0726(3) 0.0510(12) Uani 1 1 d . . . . .
C29 C 0.3021(3) 0.3822(3) 0.6766(3) 0.0545(13) Uani 1 1 d . . . . .
H29 H 0.334740 0.410658 0.712792 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4475(3) 0.4035(3) 0.4637(3) 0.0508(12) Uani 1 1 d . . . . .
C31 C 0.1731(3) 0.6163(2) 0.2193(3) 0.0488(11) Uani 1 1 d . . . . .
C32 C 0.2280(3) 0.7296(3) -0.1092(3) 0.0552(13) Uani 1 1 d . . . . .
H32 H 0.222865 0.769907 -0.133252 0.066 Uiso 1 1 calc R U . . .
C33 C 0.2592(3) 0.3046(2) 0.5905(3) 0.0508(12) Uani 1 1 d . . . . .
H33 H 0.258228 0.271332 0.557693 0.061 Uiso 1 1 calc R U . . .
C34 C 0.4221(3) 0.3530(3) 0.1317(3) 0.0557(13) Uani 1 1 d D U . . .
F22 F 0.4162(6) 0.6969(4) -0.0925(10) 0.114(4) Uani 0.68(2) 1 d . U P B 1
C35 C 0.0803(3) 0.5123(3) 0.5899(3) 0.0593(14) Uani 1 1 d . . . . .
C36 C 0.2719(3) 0.4871(2) 0.3414(3) 0.0548(13) Uani 1 1 d . . . . .
H36 H 0.232167 0.495576 0.357832 0.066 Uiso 1 1 calc R U . . .
C37 C 0.1623(3) 0.4427(3) 0.4743(3) 0.0532(12) Uani 1 1 d . . . . .
C38 C 0.1941(3) 0.3313(3) 0.5979(3) 0.0524(12) Uani 1 1 d . . . . .
H38 H 0.142100 0.318633 0.571798 0.063 Uiso 1 1 calc R U . . .
C39 C 0.2200(3) 0.3796(3) 0.6506(3) 0.0565(13) Uani 1 1 d . . . . .
H39 H 0.188588 0.406109 0.666316 0.068 Uiso 1 1 calc R U . . .
C40 C 0.0847(3) 0.7247(3) -0.1476(3) 0.0592(14) Uani 1 1 d . . . . .
F23 F 0.0872(7) 0.3228(4) 0.0499(6) 0.100(3) Uani 0.665(12) 1 d . U P F 1
B1 B 0.2519(3) 0.5436(3) 0.0114(3) 0.0403(11) Uani 1 1 d . . . . .
C41 C 0.0537(4) 0.3795(3) 0.0299(4) 0.0755(17) Uani 1 1 d D U . . .
C42 C 0.3261(3) 0.3354(3) 0.6396(3) 0.0533(12) Uani 1 1 d . . . . .
H42 H 0.377638 0.326162 0.646337 0.064 Uiso 1 1 calc R U . . .
F24 F -0.0211(4) 0.3643(6) -0.0042(5) 0.112(3) Uani 0.665(12) 1 d . U P F 1
C43 C 0.2631(4) 0.4532(3) 0.2766(3) 0.0641(15) Uani 1 1 d . . . . .
H43 H 0.216705 0.435626 0.242061 0.077 Uiso 1 1 calc R U . . .
C44 C 0.4000(3) 0.3274(3) 0.3410(3) 0.0585(13) Uani 1 1 d . . . . .
C45 C 0.3705(4) 0.7349(3) -0.0711(4) 0.0749(18) Uani 1 1 d D U . . .
C46 C 0.3490(3) 0.5057(3) 0.3763(4) 0.0622(15) Uani 1 1 d . . . . .
H46 H 0.370454 0.529348 0.420280 0.075 Uiso 1 1 calc R U . . .
C47 C 0.1651(3) 0.2658(3) 0.4074(3) 0.0615(14) Uani 1 1 d . . . . .
C48 C 0.1601(4) 0.2720(3) 0.2231(3) 0.0717(17) Uani 1 1 d . . . . .
H48 H 0.126030 0.302231 0.190550 0.086 Uiso 1 1 calc R U . . .
C49 C 0.1385(4) 0.2233(3) 0.2629(4) 0.0736(18) Uani 1 1 d . . . . .
H49 H 0.088221 0.215672 0.260950 0.088 Uiso 1 1 calc R U . . .
C50 C 0.2405(4) 0.2676(3) 0.2405(3) 0.0708(16) Uani 1 1 d . . . . .
H50 H 0.269810 0.293824 0.222113 0.085 Uiso 1 1 calc R U . . .
C51 C 0.3353(5) 0.4509(3) 0.2741(4) 0.080(2) Uani 1 1 d . . . . .
H51 H 0.346757 0.430684 0.237115 0.096 Uiso 1 1 calc R U . . .
C52 C 0.3892(4) 0.4834(3) 0.3351(4) 0.078(2) Uani 1 1 d . . . . .
H52 H 0.442472 0.488974 0.346102 0.093 Uiso 1 1 calc R U . . .
C53 C 0.2683(4) 0.2160(3) 0.2912(4) 0.0734(18) Uani 1 1 d . . . . .
H53 H 0.320280 0.201977 0.312322 0.088 Uiso 1 1 calc R U . . .
C54 C 0.3938(10) 0.5774(6) 0.6996(10) 0.079(3) Uani 0.6960(14) 1 d . U P A 1
C55 C 0.2066(4) 0.1885(3) 0.3056(4) 0.0736(18) Uani 1 1 d . . . . .
H55 H 0.210223 0.153734 0.337560 0.088 Uiso 1 1 calc R U . . .
O8 O 0.2981(7) 0.7171(4) 0.7628(5) 0.130(4) Uani 0.6960(14) 1 d . . P A 1
O9 O 0.4462(5) 0.5478(5) 0.7281(7) 0.141(4) Uani 0.6960(14) 1 d . . P A 1
C56 C 0.0130(4) 0.6458(4) 0.5651(4) 0.081(3) Uani 0.6960(14) 1 d G . P A 1
H56 H -0.031067 0.626664 0.528900 0.098 Uiso 0.6960(14) 1 calc R U P A 1
C57 C 0.0416(5) 0.6329(5) 0.6405(5) 0.086(6) Uani 0.6960(14) 1 d G . P A 1
H57 H 0.019984 0.603609 0.663641 0.103 Uiso 0.6960(14) 1 calc R U P A 1
C58 C 0.1082(5) 0.6714(5) 0.6753(4) 0.093(4) Uani 0.6960(14) 1 d G . P A 1
H58 H 0.138969 0.672406 0.725787 0.112 Uiso 0.6960(14) 1 calc R U P A 1
C59 C 0.1208(5) 0.7081(3) 0.6214(7) 0.104(5) Uani 0.6960(14) 1 d G . P A 1
H59 H 0.161455 0.737981 0.629455 0.125 Uiso 0.6960(14) 1 calc R U P A 1
C60 C 0.0620(6) 0.6923(4) 0.5533(5) 0.100(4) Uani 0.6960(14) 1 d G . P A 1
H60 H 0.056367 0.709711 0.507772 0.120 Uiso 0.6960(14) 1 calc R U P A 1
C61 C 0.2976(7) 0.6816(6) 0.7190(7) 0.097(4) Uani 0.6960(14) 1 d . . P A 1
C62 C 0.2546(4) 0.6934(4) 0.5327(4) 0.085(3) Uani 0.6960(14) 1 d G . P A 1
H62 H 0.201475 0.701208 0.505218 0.102 Uiso 0.6960(14) 1 calc R U P A 1
C63 C 0.2985(5) 0.6419(4) 0.5221(4) 0.084(6) Uani 0.6960(14) 1 d G . P A 1
H63 H 0.279857 0.609070 0.486312 0.100 Uiso 0.6960(14) 1 calc R U P A 1
C64 C 0.3751(4) 0.6479(3) 0.5743(5) 0.100(4) Uani 0.6960(14) 1 d G . P A 1
H64 H 0.416749 0.619852 0.579674 0.121 Uiso 0.6960(14) 1 calc R U P A 1
C65 C 0.3786(4) 0.7032(4) 0.6172(5) 0.097(4) Uani 0.6960(14) 1 d G . P A 1
H65 H 0.422971 0.718654 0.656281 0.117 Uiso 0.6960(14) 1 calc R U P A 1
C66 C 0.3041(5) 0.7313(3) 0.5915(5) 0.085(3) Uani 0.6960(14) 1 d G . P A 1
H66 H 0.289925 0.768935 0.610264 0.103 Uiso 0.6960(14) 1 calc R U P A 1
C67 C 0.1237(14) 0.5896(8) 0.4955(8) 0.072(5) Uani 0.6960(14) 1 d D U P A 1
O10 O 0.1163(4) 0.5949(3) 0.4349(3) 0.0798(19) Uani 0.6960(14) 1 d D . P A 1
Mo6 Mo 0.14741(8) 0.58581(7) 0.64032(11) 0.0432(4) Uani 0.3040(14) 1 d D . P A 2
Sb3 Sb 0.13338(14) 0.60666(10) 0.49982(10) 0.0454(4) Uani 0.3040(14) 1 d . U P A
2
O11 O 0.2586(7) 0.4981(6) 0.7630(6) 0.055(3) Uani 0.3040(14) 1 d D . P A 2
O12 O 0.2060(8) 0.7677(6) 0.5649(7) 0.064(3) Uani 0.3040(14) 1 d . . P A 2
C68 C 0.2342(11) 0.7170(9) 0.5784(10) 0.054(4) Uani 0.3040(14) 1 d . . P A 2
C69 C 0.2250(12) 0.5283(11) 0.7100(10) 0.055(4) Uani 0.3040(14) 1 d D U P A 2
C70 C 0.0420(11) 0.6401(11) 0.6392(10) 0.064(8) Uani 0.3040(14) 1 d D U P A 2
H70 H -0.007408 0.629243 0.603996 0.077 Uiso 0.3040(14) 1 calc R U P A 2
C71 C 0.0913(10) 0.6881(8) 0.6319(9) 0.056(4) Uani 0.3040(14) 1 d D U P A 2
H71 H 0.080891 0.715483 0.591171 0.068 Uiso 0.3040(14) 1 calc R U P A 2
C72 C 0.1589(9) 0.6883(8) 0.6959(8) 0.060(4) Uani 0.3040(14) 1 d D U P A 2
H72 H 0.201848 0.716104 0.705999 0.072 Uiso 0.3040(14) 1 calc R U P A 2
C73 C 0.1518(10) 0.6398(8) 0.7423(8) 0.065(4) Uani 0.3040(14) 1 d D U P A 2
H73 H 0.189494 0.628727 0.788573 0.078 Uiso 0.3040(14) 1 calc R U P A 2
C74 C 0.0789(10) 0.6109(9) 0.7079(10) 0.072(4) Uani 0.3040(14) 1 d D U P A 2
H74 H 0.058258 0.577682 0.727425 0.086 Uiso 0.3040(14) 1 calc R U P A 2
C75 C 0.385(2) 0.5796(9) 0.6960(17) 0.071(4) Uani 0.3040(14) 1 d D U P A 2
H75 H 0.384624 0.533896 0.699823 0.085 Uiso 0.3040(14) 1 calc R U P A 2
C76 C 0.4145(9) 0.6155(8) 0.6524(9) 0.060(4) Uani 0.3040(14) 1 d D U P A 2
H76 H 0.437835 0.597923 0.622416 0.072 Uiso 0.3040(14) 1 calc R U P A 2
C77 C 0.4028(10) 0.6824(7) 0.6613(9) 0.058(4) Uani 0.3040(14) 1 d D U P A 2
H77 H 0.417610 0.717243 0.638886 0.069 Uiso 0.3040(14) 1 calc R U P A 2
C78 C 0.3651(9) 0.6877(7) 0.7096(8) 0.056(4) Uani 0.3040(14) 1 d D U P A 2
H78 H 0.348329 0.726507 0.723900 0.067 Uiso 0.3040(14) 1 calc R U P A 2
C79 C 0.3568(10) 0.6243(8) 0.7327(8) 0.058(4) Uani 0.3040(14) 1 d D U P A 2
H79 H 0.335842 0.613766 0.767146 0.069 Uiso 0.3040(14) 1 calc R U P A 2
O13 O 0.3070(8) 0.6173(7) 0.4623(7) 0.065(3) Uani 0.3040(14) 1 d D . P A 2
C80 C 0.2945(14) 0.6224(12) 0.5149(12) 0.052(6) Uani 0.3040(14) 1 d D . P A 2
Mo7 Mo 0.28678(15) 0.63148(12) 0.60769(11) 0.0415(4) Uani 0.3040(14) 1 d . . P A
2
F25 F 0.4071(11) 0.3688(10) 0.1858(9) 0.075(6) Uani 0.291(10) 1 d D U P D 2
F26 F 0.4167(11) 0.2945(6) 0.1089(7) 0.082(6) Uani 0.291(10) 1 d D U P D 2
F27 F 0.5064(6) 0.3548(8) 0.1656(7) 0.078(4) Uani 0.291(10) 1 d D U P D 2
P3 P 0.2213(5) 0.5265(4) 0.5766(3) 0.0378(13) Uani 0.3040(14) 1 d . . P A 2
F28 F 0.5003(8) 0.6055(16) 0.2331(11) 0.088(7) Uani 0.265(16) 1 d D U P E 2
F29 F 0.4587(11) 0.6947(6) 0.2596(15) 0.088(7) Uani 0.265(16) 1 d D U P E 2
F30 F 0.4726(14) 0.6150(12) 0.3228(9) 0.084(8) Uani 0.265(16) 1 d D U P E 2
F31 F 0.4316(16) 0.3729(8) -0.1176(14) 0.063(5) Uani 0.134(7) 1 d D U P C 2
F32 F 0.3979(16) 0.4702(13) -0.1546(10) 0.066(5) Uani 0.134(7) 1 d D U P C 2
F33 F 0.5065(10) 0.4475(16) -0.0700(17) 0.064(5) Uani 0.134(7) 1 d D U P C 2
F34 F 0.3779(17) 0.7117(13) -0.1322(13) 0.110(8) Uani 0.32(2) 1 d D U P B 2
F35 F 0.4294(10) 0.7254(10) -0.0115(11) 0.084(6) Uani 0.32(2) 1 d D U P B 2
F36 F 0.3514(17) 0.7969(8) -0.0901(15) 0.065(6) Uani 0.32(2) 1 d D U P B 2
F21A F 0.0142(12) 0.4182(7) 0.0539(12) 0.097(4) Uani 0.335(12) 1 d D U P F 2
F24A F 0.0126(12) 0.3300(8) -0.0059(9) 0.094(4) Uani 0.335(12) 1 d D U P F 2
F23A F 0.1112(9) 0.3512(11) 0.0823(11) 0.119(5) Uani 0.335(12) 1 d D U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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
-2 9 9 0.0461
-11 4 9 0.0687
12 2 -4 0.0785
2 -9 -9 0.0562
-10 -7 8 0.0569
1 13 -4 0.0435
-8 10 3 0.0663
8 -10 -3 0.0683
2 -13 2 0.0497
8 -6 4 0.0598
-2 6 -10 0.0168
0 -6 11 0.0424
6 -6 6 0.0546
12 -3 -3 0.0752
1 2 11 0.0465
-3 -2 -10 0.0392
-11 0 0 0.0664
3 11 5 0.0591
-9 -9 0 0.0552
-6 -11 6 0.0457
-9 -4 11 0.0490
-2 -8 10 0.0412
7 -8 3 0.0571
2 -5 -12 0.0515
-3 -13 -1 0.0509
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
Mo3 Sb1 Mo2 66.306(14) . . ?
P1 Sb1 Mo2 54.55(3) . . ?
P1 Sb1 Mo3 58.01(3) . . ?
P1 Mo1 P2 138.25(8) . . ?
C18 Mo1 P1 76.95(15) . . ?
C18 Mo1 P2 75.93(16) . . ?
C18 Mo1 C29 99.6(2) . . ?
C18 Mo1 C33 125.1(2) . . ?
C18 Mo1 C37 108.6(2) . . ?
C18 Mo1 C38 154.8(2) . . ?
C18 Mo1 C39 132.0(2) . . ?
C18 Mo1 C42 96.6(2) . . ?
C18 Mo1 P3 77.0(2) . . ?
C29 Mo1 P1 129.66(15) . . ?
C29 Mo1 P2 85.99(16) . . ?
C29 Mo1 C33 58.29(19) . . ?
C29 Mo1 C38 58.54(19) . . ?
C29 Mo1 C39 36.0(2) . . ?
C29 Mo1 C42 35.34(19) . . ?
C29 Mo1 P3 97.42(19) . . ?
C33 Mo1 P1 82.43(13) . . ?
C33 Mo1 P2 139.32(15) . . ?
C33 Mo1 C38 34.60(18) . . ?
C33 Mo1 P3 147.3(2) . . ?
C37 Mo1 P1 78.42(16) . . ?
C37 Mo1 P2 80.92(17) . . ?
C37 Mo1 C29 144.7(2) . . ?
C37 Mo1 C33 116.2(2) . . ?
C37 Mo1 C38 96.4(2) . . ?
C37 Mo1 C39 109.2(2) . . ?
C37 Mo1 C42 151.2(2) . . ?
C37 Mo1 P3 69.7(2) . . ?
C38 Mo1 P1 106.26(14) . . ?
C38 Mo1 P2 111.84(16) . . ?
C38 Mo1 P3 115.7(2) . . ?
C39 Mo1 P1 139.18(15) . . ?
C39 Mo1 P2 82.02(17) . . ?
C39 Mo1 C33 57.83(19) . . ?
C39 Mo1 C38 34.50(19) . . ?
C39 Mo1 P3 89.5(2) . . ?
C42 Mo1 P1 94.49(14) . . ?
C42 Mo1 P2 119.61(15) . . ?
C42 Mo1 C33 35.09(19) . . ?
C42 Mo1 C38 58.42(19) . . ?
C42 Mo1 C39 59.1(2) . . ?
C42 Mo1 P3 131.42(19) . . ?
P3 Mo1 P1 129.08(15) . . ?
Sb1 Mo2 Mo3 55.529(12) . . ?
P1 Mo2 Sb1 53.19(3) . . ?
P1 Mo2 Mo3 53.01(3) . . ?
C30 Mo2 Sb1 74.89(15) . . ?
C30 Mo2 Mo3 129.53(15) . . ?
C30 Mo2 P1 91.41(15) . . ?
C30 Mo2 C36 116.2(2) . . ?
C30 Mo2 C43 141.4(2) . . ?
C30 Mo2 C46 84.6(2) . . ?
C30 Mo2 C51 117.6(3) . . ?
C30 Mo2 C52 84.7(3) . . ?
C36 Mo2 Sb1 140.31(13) . . ?
C36 Mo2 Mo3 98.58(14) . . ?
C36 Mo2 P1 87.52(13) . . ?
C36 Mo2 C43 35.3(2) . . ?
C43 Mo2 Sb1 143.14(17) . . ?
C43 Mo2 Mo3 87.62(17) . . ?
C43 Mo2 P1 107.39(16) . . ?
C44 Mo2 Sb1 71.51(16) . . ?
C44 Mo2 Mo3 85.36(18) . . ?
C44 Mo2 P1 122.62(16) . . ?
C44 Mo2 C30 87.7(2) . . ?
C44 Mo2 C36 142.2(2) . . ?
C44 Mo2 C43 108.2(2) . . ?
C44 Mo2 C46 133.5(2) . . ?
C44 Mo2 C51 85.3(2) . . ?
C44 Mo2 C52 98.0(3) . . ?
C46 Mo2 Sb1 147.44(16) . . ?
C46 Mo2 Mo3 132.85(15) . . ?
C46 Mo2 P1 103.41(16) . . ?
C46 Mo2 C36 35.0(2) . . ?
C46 Mo2 C43 58.7(2) . . ?
C46 Mo2 C51 58.9(3) . . ?
C51 Mo2 Sb1 153.61(19) . . ?
C51 Mo2 Mo3 111.5(2) . . ?
C51 Mo2 P1 141.66(19) . . ?
C51 Mo2 C36 58.1(2) . . ?
C51 Mo2 C43 34.5(2) . . ?
C52 Mo2 Sb1 157.21(18) . . ?
C52 Mo2 Mo3 145.8(2) . . ?
C52 Mo2 P1 139.0(2) . . ?
C52 Mo2 C36 58.7(2) . . ?
C52 Mo2 C43 58.8(2) . . ?
C52 Mo2 C46 35.6(2) . . ?
C52 Mo2 C51 35.9(3) . . ?
Sb1 Mo3 Mo2 58.166(12) . . ?
P1 Mo3 Sb1 53.64(3) . . ?
P1 Mo3 Mo2 50.50(3) . . ?
C25 Mo3 Sb1 130.43(15) . . ?
C25 Mo3 Mo2 83.66(17) . . ?
C25 Mo3 P1 78.22(15) . . ?
C25 Mo3 C48 80.8(2) . . ?
C25 Mo3 C49 96.6(2) . . ?
C25 Mo3 C50 102.7(2) . . ?
C25 Mo3 C53 137.0(2) . . ?
C25 Mo3 C55 132.8(2) . . ?
C47 Mo3 Sb1 92.23(18) . . ?
C47 Mo3 Mo2 129.70(17) . . ?
C47 Mo3 P1 79.29(18) . . ?
C47 Mo3 C25 89.4(2) . . ?
C47 Mo3 C48 117.1(3) . . ?
C47 Mo3 C49 84.8(3) . . ?
C47 Mo3 C50 143.5(3) . . ?
C47 Mo3 C53 119.7(3) . . ?
C47 Mo3 C55 86.5(3) . . ?
C48 Mo3 Sb1 138.95(17) . . ?
C48 Mo3 Mo2 110.78(19) . . ?
C48 Mo3 P1 153.19(18) . . ?
C48 Mo3 C50 35.2(2) . . ?
C48 Mo3 C53 58.4(2) . . ?
C49 Mo3 Sb1 132.94(17) . . ?
C49 Mo3 Mo2 145.5(2) . . ?
C49 Mo3 P1 163.2(2) . . ?
C49 Mo3 C48 36.4(2) . . ?
C49 Mo3 C50 60.0(3) . . ?
C49 Mo3 C53 59.4(3) . . ?
C49 Mo3 C55 36.2(2) . . ?
C50 Mo3 Sb1 104.68(16) . . ?
C50 Mo3 Mo2 86.19(18) . . ?
C50 Mo3 P1 136.59(18) . . ?
C53 Mo3 Sb1 82.66(17) . . ?
C53 Mo3 Mo2 97.49(19) . . ?
C53 Mo3 P1 134.19(18) . . ?
C53 Mo3 C50 35.2(2) . . ?
C55 Mo3 Sb1 96.77(17) . . ?
C55 Mo3 Mo2 132.41(19) . . ?
C55 Mo3 P1 145.99(18) . . ?
C55 Mo3 C48 60.0(2) . . ?
C55 Mo3 C50 59.9(3) . . ?
C55 Mo3 C53 35.8(3) . . ?
Sb2 Mo4 Mo5 55.78(3) . . ?
P2 Mo4 Sb2 53.61(8) . . ?
P2 Mo4 Mo5 53.22(10) . . ?
C54 Mo4 Sb2 77.9(4) . . ?
C54 Mo4 Mo5 129.6(4) . . ?
C54 Mo4 P2 84.9(4) . . ?
C54 Mo4 C62 140.2(5) . . ?
C54 Mo4 C63 109.5(5) . . ?
C54 Mo4 C64 81.1(5) . . ?
C54 Mo4 C65 89.4(5) . . ?
C54 Mo4 C66 124.3(5) . . ?
C61 Mo4 Sb2 71.6(3) . . ?
C61 Mo4 Mo5 88.7(3) . . ?
C61 Mo4 P2 124.0(3) . . ?
C61 Mo4 C54 94.9(6) . . ?
C61 Mo4 C62 107.8(5) . . ?
C61 Mo4 C63 139.6(4) . . ?
C61 Mo4 C64 125.8(4) . . ?
C61 Mo4 C65 90.3(4) . . ?
C61 Mo4 C66 80.9(4) . . ?
C62 Mo4 Sb2 139.79(18) . . ?
C62 Mo4 Mo5 84.14(17) . . ?
C62 Mo4 P2 107.0(2) . . ?
C63 Mo4 Sb2 143.39(18) . . ?
C63 Mo4 Mo5 98.7(2) . . ?
C63 Mo4 P2 90.59(18) . . ?
C63 Mo4 C62 35.18(11) . . ?
C63 Mo4 C66 58.91(13) . . ?
C64 Mo4 Sb2 153.99(18) . . ?
C64 Mo4 Mo5 134.4(2) . . ?
C64 Mo4 P2 109.5(2) . . ?
C64 Mo4 C62 59.12(14) . . ?
C64 Mo4 C63 35.71(11) . . ?
C64 Mo4 C65 36.06(10) . . ?
C64 Mo4 C66 59.49(13) . . ?
C65 Mo4 Sb2 156.6(2) . . ?
C65 Mo4 Mo5 140.9(2) . . ?
C65 Mo4 P2 145.5(2) . . ?
C65 Mo4 C62 59.11(13) . . ?
C65 Mo4 C63 59.50(14) . . ?
C65 Mo4 C66 35.70(10) . . ?
C66 Mo4 Sb2 146.39(16) . . ?
C66 Mo4 Mo5 105.9(2) . . ?
C66 Mo4 P2 142.1(2) . . ?
C66 Mo4 C62 35.17(10) . . ?
Mo5 Sb2 Mo4 65.64(3) . . ?
P2 Sb2 Mo4 54.48(10) . . ?
P2 Sb2 Mo5 57.65(9) . . ?
Sb2 Mo5 Mo4 58.58(4) . . ?
P2 Mo5 Mo4 51.03(9) . . ?
P2 Mo5 Sb2 54.21(7) . . ?
C35 Mo5 Mo4 128.41(16) . . ?
C35 Mo5 Sb2 84.72(18) . . ?
C35 Mo5 P2 78.70(18) . . ?
C35 Mo5 C56 88.7(3) . . ?
C35 Mo5 C57 84.0(3) . . ?
C35 Mo5 C58 113.8(3) . . ?
C35 Mo5 C59 142.9(2) . . ?
C35 Mo5 C60 123.1(3) . . ?
C56 Mo5 Mo4 142.8(2) . . ?
C56 Mo5 Sb2 135.3(2) . . ?
C56 Mo5 P2 163.8(2) . . ?
C56 Mo5 C57 36.06(11) . . ?
C56 Mo5 C58 59.47(15) . . ?
C56 Mo5 C59 59.55(12) . . ?
C56 Mo5 C60 36.13(9) . . ?
C57 Mo5 Mo4 132.8(2) . . ?
C57 Mo5 Sb2 99.3(2) . . ?
C57 Mo5 P2 149.3(2) . . ?
C57 Mo5 C58 35.44(12) . . ?
C57 Mo5 C59 59.11(14) . . ?
C58 Mo5 Mo4 97.6(2) . . ?
C58 Mo5 Sb2 83.2(2) . . ?
C58 Mo5 P2 135.2(2) . . ?
C59 Mo5 Mo4 84.63(19) . . ?
C59 Mo5 Sb2 103.9(3) . . ?
C59 Mo5 P2 135.6(2) . . ?
C59 Mo5 C58 35.17(10) . . ?
C60 Mo5 Mo4 107.9(3) . . ?
C60 Mo5 Sb2 139.1(3) . . ?
C60 Mo5 P2 150.2(2) . . ?
C60 Mo5 C57 59.77(13) . . ?
C60 Mo5 C58 59.15(13) . . ?
C60 Mo5 C59 35.56(9) . . ?
C67 Mo5 Mo4 86.5(7) . . ?
C67 Mo5 Sb2 128.3(7) . . ?
C67 Mo5 P2 74.4(7) . . ?
C67 Mo5 C35 90.9(5) . . ?
C67 Mo5 C56 95.8(7) . . ?
C67 Mo5 C57 131.5(7) . . ?
C67 Mo5 C58 142.8(6) . . ?
C67 Mo5 C59 109.6(6) . . ?
C67 Mo5 C60 84.3(6) . . ?
Sb1 P1 Mo1 126.20(5) . . ?
Sb1 P1 Mo2 72.25(3) . . ?
Sb1 P1 Mo3 68.36(3) . . ?
Mo1 P1 Mo3 141.29(5) . . ?
Mo2 P1 Mo1 139.69(5) . . ?
Mo2 P1 Mo3 76.49(4) . . ?
Mo4 P2 Mo1 141.90(17) . . ?
Mo4 P2 Mo5 75.75(12) . . ?
Sb2 P2 Mo1 128.06(15) . . ?
Sb2 P2 Mo4 71.90(10) . . ?
Sb2 P2 Mo5 68.14(10) . . ?
Mo5 P2 Mo1 138.89(14) . . ?
C7 C1 H1 118.9 . . ?
C14 C1 H1 118.9 . . ?
C14 C1 C7 122.1(4) . . ?
C5 C2 C12 121.4(4) . . ?
C5 C2 C31 120.0(4) . . ?
C12 C2 C31 118.6(4) . . ?
C8 C3 H3 118.6 . . ?
C10 C3 H3 118.6 . . ?
C10 C3 C8 122.9(4) . . ?
C9 C4 B1 125.9(4) . . ?
C13 C4 C9 115.4(4) . . ?
C13 C4 B1 118.2(4) . . ?
C2 C5 H5 121.1 . . ?
C2 C5 C10 117.8(4) . . ?
C10 C5 H5 121.1 . . ?
C9 C6 C23 119.8(4) . . ?
C15 C6 C9 121.5(4) . . ?
C15 C6 C23 118.6(4) . . ?
C1 C7 C24 115.6(4) . . ?
C1 C7 B1 121.6(4) . . ?
C24 C7 B1 122.5(4) . . ?
C3 C8 B1 120.3(4) . . ?
C12 C8 C3 114.9(4) . . ?
C12 C8 B1 124.7(4) . . ?
C4 C9 H9 119.1 . . ?
C6 C9 C4 121.8(4) . . ?
C6 C9 H9 119.1 . . ?
C3 C10 C5 120.4(4) . . ?
C3 C10 C26 119.8(4) . . ?
C5 C10 C26 119.9(4) . . ?
C19 C11 C20 115.4(4) . . ?
C19 C11 B1 125.4(4) . . ?
C20 C11 B1 118.6(4) . . ?
C2 C12 C8 122.5(4) . . ?
C2 C12 H12 118.7 . . ?
C8 C12 H12 118.7 . . ?
C4 C13 H13 118.4 . . ?
C16 C13 C4 123.2(4) . . ?
C16 C13 H13 118.4 . . ?
C1 C14 C32 121.2(5) . . ?
C1 C14 C40 119.2(5) . . ?
C32 C14 C40 119.5(5) . . ?
C6 C15 H15 121.1 . . ?
C6 C15 C16 117.8(4) . . ?
C16 C15 H15 121.1 . . ?
C13 C16 C15 120.3(4) . . ?
C13 C16 C34 119.0(4) . . ?
C15 C16 C34 120.6(4) . . ?
C20 C17 C27 118.8(5) . . ?
C22 C17 C20 120.2(5) . . ?
C22 C17 C27 121.0(5) . . ?
O1 C18 Mo1 176.0(5) . . ?
C11 C19 H19 119.1 . . ?
C11 C19 C21 121.9(5) . . ?
C21 C19 H19 119.1 . . ?
C11 C20 H20 118.6 . . ?
C17 C20 C11 122.7(5) . . ?
C17 C20 H20 118.6 . . ?
C19 C21 C41 118.8(5) . . ?
C22 C21 C19 121.3(5) . . ?
C22 C21 C41 119.9(5) . . ?
C17 C22 H22 120.8 . . ?
C21 C22 C17 118.4(5) . . ?
C21 C22 H22 120.8 . . ?
F8 C23 F9 103.5(5) . . ?
F8 C23 F10 109.3(5) . . ?
F8 C23 C6 113.1(4) . . ?
F9 C23 C6 112.6(4) . . ?
F10 C23 F9 104.5(5) . . ?
F10 C23 C6 113.2(5) . . ?
F31 C23 C6 110.1(9) . . ?
F32 C23 C6 118.8(11) . . ?
F32 C23 F31 106.2(15) . . ?
F32 C23 F33 111.1(18) . . ?
F33 C23 C6 110.0(15) . . ?
F33 C23 F31 98.7(16) . . ?
C7 C24 H24 119.0 . . ?
C28 C24 C7 122.1(5) . . ?
C28 C24 H24 119.0 . . ?
O4 C25 Mo3 171.4(5) . . ?
F16 C26 F17 105.1(7) . . ?
F16 C26 C10 114.5(6) . . ?
F16 C26 F19 110.4(7) . . ?
F17 C26 C10 110.8(5) . . ?
F19 C26 F17 102.4(6) . . ?
F19 C26 C10 112.7(5) . . ?
F28 C26 C10 117.0(8) . . ?
F28 C26 F29 108.2(13) . . ?
F28 C26 F30 105.8(14) . . ?
F29 C26 C10 110.4(8) . . ?
F30 C26 C10 115.5(12) . . ?
F30 C26 F29 98.3(13) . . ?
F2 C27 C17 111.8(4) . . ?
F5 C27 F2 105.9(4) . . ?
F5 C27 C17 113.2(5) . . ?
F6 C27 F2 105.8(5) . . ?
F6 C27 F5 106.4(4) . . ?
F6 C27 C17 113.2(4) . . ?
C24 C28 C45 118.4(5) . . ?
C32 C28 C24 121.6(5) . . ?
C32 C28 C45 120.0(5) . . ?
Mo1 C29 H29 118.9 . . ?
C39 C29 Mo1 73.4(3) . . ?
C39 C29 H29 125.9 . . ?
C42 C29 Mo1 73.7(3) . . ?
C42 C29 H29 125.9 . . ?
C42 C29 C39 108.2(5) . . ?
O2 C30 Mo2 175.0(5) . . ?
F1 C31 C2 112.2(4) . . ?
F3 C31 F1 105.2(4) . . ?
F3 C31 C2 112.2(4) . . ?
F4 C31 F1 105.9(4) . . ?
F4 C31 F3 107.7(4) . . ?
F4 C31 C2 113.2(4) . . ?
C14 C32 H32 121.3 . . ?
C28 C32 C14 117.3(5) . . ?
C28 C32 H32 121.3 . . ?
Mo1 C33 H33 121.1 . . ?
C38 C33 Mo1 73.8(3) . . ?
C38 C33 H33 125.4 . . ?
C38 C33 C42 109.2(5) . . ?
C42 C33 Mo1 71.3(3) . . ?
C42 C33 H33 125.4 . . ?
F12 C34 F18 101.7(6) . . ?
F12 C34 C16 113.9(6) . . ?
F18 C34 C16 109.5(5) . . ?
F20 C34 F12 109.3(7) . . ?
F20 C34 F18 103.5(6) . . ?
F20 C34 C16 117.4(5) . . ?
F25 C34 C16 115.6(9) . . ?
F25 C34 F26 122.4(13) . . ?
F25 C34 F27 99.5(10) . . ?
F26 C34 C16 112.1(7) . . ?
F26 C34 F27 96.3(11) . . ?
F27 C34 C16 106.4(7) . . ?
O3 C35 Mo5 172.8(6) . . ?
O3 C35 Mo6 162.0(6) . . ?
Mo2 C36 H36 121.4 . . ?
C43 C36 Mo2 73.3(3) . . ?
C43 C36 H36 125.8 . . ?
C46 C36 Mo2 71.1(3) . . ?
C46 C36 H36 125.8 . . ?
C46 C36 C43 108.4(5) . . ?
O6 C37 Mo1 176.1(5) . . ?
Mo1 C38 H38 123.2 . . ?
C33 C38 Mo1 71.6(3) . . ?
C33 C38 H38 126.2 . . ?
C39 C38 Mo1 70.6(3) . . ?
C39 C38 C33 107.5(5) . . ?
C39 C38 H38 126.2 . . ?
Mo1 C39 H39 120.3 . . ?
C29 C39 Mo1 70.5(3) . . ?
C29 C39 H39 126.0 . . ?
C38 C39 Mo1 74.9(3) . . ?
C38 C39 C29 107.9(5) . . ?
C38 C39 H39 126.0 . . ?
F11 C40 F13 107.1(5) . . ?
F11 C40 F14 106.7(5) . . ?
F11 C40 C14 114.6(5) . . ?
F13 C40 C14 111.8(5) . . ?
F14 C40 F13 103.5(5) . . ?
F14 C40 C14 112.4(5) . . ?
C4 B1 C7 115.1(4) . . ?
C4 B1 C8 108.9(4) . . ?
C7 B1 C8 104.0(4) . . ?
C11 B1 C4 102.8(4) . . ?
C11 B1 C7 111.1(4) . . ?
C11 B1 C8 115.4(4) . . ?
F21 C41 C21 115.6(6) . . ?
F21 C41 F23 102.1(8) . . ?
F21 C41 F24 107.6(8) . . ?
F23 C41 C21 113.8(6) . . ?
F23 C41 F24 103.3(8) . . ?
F24 C41 C21 113.1(6) . . ?
F21A C41 C21 108.6(8) . . ?
F21A C41 F24A 112.2(11) . . ?
F21A C41 F23A 112.8(14) . . ?
F24A C41 C21 111.1(8) . . ?
F23A C41 C21 109.5(9) . . ?
F23A C41 F24A 102.4(12) . . ?
Mo1 C42 H42 120.8 . . ?
C29 C42 Mo1 71.0(3) . . ?
C29 C42 C33 107.1(5) . . ?
C29 C42 H42 126.4 . . ?
C33 C42 Mo1 73.6(3) . . ?
C33 C42 H42 126.4 . . ?
Mo2 C43 H43 123.2 . . ?
C36 C43 Mo2 71.4(3) . . ?
C36 C43 H43 126.6 . . ?
C51 C43 Mo2 70.5(3) . . ?
C51 C43 C36 106.8(6) . . ?
C51 C43 H43 126.6 . . ?
O5 C44 Mo2 175.0(5) . . ?
F7 C45 F15 100.8(10) . . ?
F7 C45 C28 118.1(9) . . ?
F7 C45 F22 108.5(8) . . ?
F15 C45 C28 110.3(7) . . ?
F22 C45 F15 103.1(9) . . ?
F22 C45 C28 114.3(7) . . ?
F34 C45 C28 103.4(8) . . ?
F35 C45 C28 112.9(11) . . ?
F35 C45 F34 115.0(15) . . ?
F35 C45 F36 116.4(16) . . ?
F36 C45 C28 106.8(13) . . ?
F36 C45 F34 101.0(14) . . ?
Mo2 C46 H46 120.6 . . ?
C36 C46 Mo2 73.9(3) . . ?
C36 C46 H46 125.9 . . ?
C36 C46 C52 108.2(6) . . ?
C52 C46 Mo2 71.4(4) . . ?
C52 C46 H46 125.9 . . ?
O7 C47 Mo3 175.8(6) . . ?
Mo3 C48 H48 121.3 . . ?
C49 C48 Mo3 70.5(3) . . ?
C49 C48 H48 125.4 . . ?
C50 C48 Mo3 74.4(4) . . ?
C50 C48 H48 125.4 . . ?
C50 C48 C49 109.2(6) . . ?
Mo3 C49 H49 120.2 . . ?
C48 C49 Mo3 73.0(4) . . ?
C48 C49 H49 126.3 . . ?
C55 C49 Mo3 72.3(3) . . ?
C55 C49 C48 107.4(7) . . ?
C55 C49 H49 126.3 . . ?
Mo3 C50 H50 123.4 . . ?
C48 C50 Mo3 70.4(4) . . ?
C48 C50 H50 126.9 . . ?
C48 C50 C53 106.2(7) . . ?
C53 C50 Mo3 71.0(4) . . ?
C53 C50 H50 126.9 . . ?
Mo2 C51 H51 120.1 . . ?
C43 C51 Mo2 75.1(3) . . ?
C43 C51 H51 125.3 . . ?
C43 C51 C52 109.4(6) . . ?
C52 C51 Mo2 71.2(3) . . ?
C52 C51 H51 125.3 . . ?
Mo2 C52 H52 119.6 . . ?
C46 C52 Mo2 73.0(3) . . ?
C46 C52 C51 107.2(6) . . ?
C46 C52 H52 126.4 . . ?
C51 C52 Mo2 72.9(4) . . ?
C51 C52 H52 126.4 . . ?
Mo3 C53 H53 122.1 . . ?
C50 C53 Mo3 73.9(4) . . ?
C50 C53 H53 124.9 . . ?
C50 C53 C55 110.2(6) . . ?
C55 C53 Mo3 70.7(3) . . ?
C55 C53 H53 124.9 . . ?
O9 C54 Mo4 173.8(15) . . ?
Mo3 C55 H55 120.4 . . ?
C49 C55 Mo3 71.5(3) . . ?
C49 C55 H55 126.5 . . ?
C53 C55 Mo3 73.5(3) . . ?
C53 C55 C49 107.0(6) . . ?
C53 C55 H55 126.5 . . ?
Mo5 C56 H56 119.8 . . ?
C57 C56 Mo5 73.2(3) . . ?
C57 C56 H56 126.0 . . ?
C57 C56 C60 108.0 . . ?
C60 C56 Mo5 72.8(3) . . ?
C60 C56 H56 126.0 . . ?
Mo5 C57 H57 121.1 . . ?
C56 C57 Mo5 70.7(3) . . ?
C56 C57 H57 126.0 . . ?
C56 C57 C58 108.0 . . ?
C58 C57 Mo5 73.9(3) . . ?
C58 C57 H57 126.0 . . ?
Mo5 C58 H58 122.8 . . ?
C57 C58 Mo5 70.6(3) . . ?
C57 C58 H58 126.0 . . ?
C59 C58 Mo5 72.2(3) . . ?
C59 C58 C57 108.0 . . ?
C59 C58 H58 126.0 . . ?
Mo5 C59 H59 122.6 . . ?
C58 C59 Mo5 72.6(3) . . ?
C58 C59 H59 126.0 . . ?
C58 C59 C60 108.0 . . ?
C60 C59 Mo5 70.4(3) . . ?
C60 C59 H59 126.0 . . ?
Mo5 C60 H60 120.7 . . ?
C56 C60 Mo5 71.0(3) . . ?
C56 C60 H60 126.0 . . ?
C59 C60 Mo5 74.0(3) . . ?
C59 C60 C56 108.0 . . ?
C59 C60 H60 126.0 . . ?
O8 C61 Mo4 173.5(11) . . ?
Mo4 C62 H62 122.8 . . ?
C63 C62 Mo4 71.4(3) . . ?
C63 C62 H62 126.0 . . ?
C66 C62 Mo4 71.4(3) . . ?
C66 C62 H62 126.0 . . ?
C66 C62 C63 108.0 . . ?
Mo4 C63 H63 121.8 . . ?
C62 C63 Mo4 73.4(3) . . ?
C62 C63 H63 126.0 . . ?
C62 C63 C64 108.0 . . ?
C64 C63 Mo4 70.5(3) . . ?
C64 C63 H63 126.0 . . ?
Mo4 C64 H64 120.0 . . ?
C63 C64 Mo4 73.8(3) . . ?
C63 C64 H64 126.0 . . ?
C65 C64 Mo4 72.0(3) . . ?
C65 C64 C63 108.0 . . ?
C65 C64 H64 126.0 . . ?
Mo4 C65 H65 120.1 . . ?
C64 C65 Mo4 71.9(3) . . ?
C64 C65 H65 126.0 . . ?
C66 C65 Mo4 73.8(3) . . ?
C66 C65 C64 108.0 . . ?
C66 C65 H65 126.0 . . ?
Mo4 C66 H66 121.8 . . ?
C62 C66 Mo4 73.4(3) . . ?
C62 C66 H66 126.0 . . ?
C65 C66 Mo4 70.5(3) . . ?
C65 C66 C62 108.0 . . ?
C65 C66 H66 126.0 . . ?
O10 C67 Mo5 168.7(16) . . ?
C35 Mo6 Sb3 79.3(2) . . ?
C35 Mo6 C70 89.6(5) . . ?
C35 Mo6 C71 118.5(4) . . ?
C35 Mo6 C72 148.2(4) . . ?
C35 Mo6 C73 128.0(4) . . ?
C35 Mo6 C74 94.6(5) . . ?
C35 Mo6 Mo7 123.41(19) . . ?
C35 Mo6 P3 75.0(3) . . ?
Sb3 Mo6 Mo7 58.85(7) . . ?
C69 Mo6 C35 92.6(8) . . ?
C69 Mo6 Sb3 124.3(7) . . ?
C69 Mo6 C70 134.8(8) . . ?
C69 Mo6 C71 141.5(8) . . ?
C69 Mo6 C72 107.6(8) . . ?
C69 Mo6 C73 84.6(8) . . ?
C69 Mo6 C74 98.7(8) . . ?
C69 Mo6 Mo7 83.1(7) . . ?
C69 Mo6 P3 70.5(7) . . ?
C70 Mo6 Sb3 100.5(5) . . ?
C70 Mo6 C71 35.5(4) . . ?
C70 Mo6 C72 58.6(5) . . ?
C70 Mo6 C73 59.6(5) . . ?
C70 Mo6 Mo7 131.2(5) . . ?
C70 Mo6 P3 151.9(5) . . ?
C71 Mo6 Sb3 85.8(4) . . ?
C71 Mo6 C72 34.8(3) . . ?
C71 Mo6 Mo7 96.1(4) . . ?
C71 Mo6 P3 136.1(5) . . ?
C72 Mo6 Sb3 107.2(4) . . ?
C72 Mo6 Mo7 84.2(4) . . ?
C72 Mo6 P3 134.5(4) . . ?
C73 Mo6 Sb3 141.9(4) . . ?
C73 Mo6 C71 58.8(5) . . ?
C73 Mo6 C72 35.2(3) . . ?
C73 Mo6 Mo7 107.8(4) . . ?
C73 Mo6 P3 147.6(5) . . ?
C74 Mo6 Sb3 136.6(5) . . ?
C74 Mo6 C70 36.1(4) . . ?
C74 Mo6 C71 59.3(5) . . ?
C74 Mo6 C72 58.8(5) . . ?
C74 Mo6 C73 35.7(3) . . ?
C74 Mo6 Mo7 141.9(4) . . ?
C74 Mo6 P3 164.2(5) . . ?
P3 Mo6 Sb3 54.04(16) . . ?
P3 Mo6 Mo7 50.3(2) . . ?
Mo6 Sb3 Mo7 66.45(7) . . ?
P3 Sb3 Mo6 58.50(18) . . ?
P3 Sb3 Mo7 54.1(2) . . ?
O12 C68 Mo7 176.5(16) . . ?
O11 C69 Mo6 160.5(19) . . ?
Mo6 C70 H70 119.3 . . ?
C71 C70 Mo6 74.8(9) . . ?
C71 C70 H70 125.9 . . ?
C71 C70 C74 108.2(11) . . ?
C74 C70 Mo6 71.8(11) . . ?
C74 C70 H70 125.9 . . ?
Mo6 C71 H71 122.3 . . ?
C70 C71 Mo6 69.8(10) . . ?
C70 C71 H71 126.1 . . ?
C72 C71 Mo6 73.4(9) . . ?
C72 C71 C70 107.7(11) . . ?
C72 C71 H71 126.1 . . ?
Mo6 C72 H72 123.8 . . ?
C71 C72 Mo6 71.8(9) . . ?
C71 C72 H72 125.9 . . ?
C71 C72 C73 108.2(10) . . ?
C73 C72 Mo6 70.1(8) . . ?
C73 C72 H72 125.9 . . ?
Mo6 C73 H73 120.1 . . ?
C72 C73 Mo6 74.7(8) . . ?
C72 C73 H73 126.0 . . ?
C74 C73 Mo6 71.0(9) . . ?
C74 C73 C72 108.0(10) . . ?
C74 C73 H73 126.0 . . ?
Mo6 C74 H74 120.4 . . ?
C70 C74 Mo6 72.0(11) . . ?
C70 C74 H74 126.1 . . ?
C73 C74 Mo6 73.3(9) . . ?
C73 C74 C70 107.9(10) . . ?
C73 C74 H74 126.1 . . ?
C76 C75 H75 126.3 . . ?
C76 C75 Mo7 70.6(11) . . ?
C79 C75 H75 126.3 . . ?
C79 C75 C76 107.5(11) . . ?
C79 C75 Mo7 74.7(13) . . ?
Mo7 C75 H75 120.2 . . ?
C75 C76 H76 125.9 . . ?
C75 C76 C77 108.3(10) . . ?
C75 C76 Mo7 72.7(13) . . ?
C77 C76 H76 125.9 . . ?
C77 C76 Mo7 73.2(9) . . ?
Mo7 C76 H76 120.0 . . ?
C76 C77 H77 126.1 . . ?
C76 C77 Mo7 70.1(9) . . ?
C78 C77 C76 107.8(10) . . ?
C78 C77 H77 126.1 . . ?
C78 C77 Mo7 73.1(9) . . ?
Mo7 C77 H77 122.4 . . ?
C77 C78 H78 126.2 . . ?
C77 C78 C79 107.7(10) . . ?
C77 C78 Mo7 71.0(9) . . ?
C79 C78 H78 126.2 . . ?
C79 C78 Mo7 73.2(8) . . ?
Mo7 C78 H78 121.4 . . ?
C75 C79 C78 108.7(10) . . ?
C75 C79 H79 125.7 . . ?
C75 C79 Mo7 69.5(14) . . ?
C78 C79 H79 125.7 . . ?
C78 C79 Mo7 71.2(8) . . ?
Mo7 C79 H79 125.2 . . ?
O13 C80 Mo7 173(2) . . ?
Sb3 Mo7 Mo6 54.71(7) . . ?
C68 Mo7 Mo6 88.1(5) . . ?
C68 Mo7 Sb3 72.7(5) . . ?
C68 Mo7 C75 143.8(8) . . ?
C68 Mo7 C76 125.4(7) . . ?
C68 Mo7 C77 90.2(7) . . ?
C68 Mo7 C78 83.4(6) . . ?
C68 Mo7 C79 112.1(6) . . ?
C68 Mo7 P3 124.4(6) . . ?
C75 Mo7 Mo6 101.1(6) . . ?
C75 Mo7 Sb3 140.2(6) . . ?
C75 Mo7 C77 60.8(6) . . ?
C75 Mo7 C78 60.4(6) . . ?
C75 Mo7 C79 35.8(4) . . ?
C75 Mo7 P3 87.4(6) . . ?
C76 Mo7 Mo6 137.7(5) . . ?
C76 Mo7 Sb3 150.9(4) . . ?
C76 Mo7 C75 36.6(5) . . ?
C76 Mo7 C77 36.7(3) . . ?
C76 Mo7 C78 60.6(5) . . ?
C76 Mo7 C79 59.8(5) . . ?
C76 Mo7 P3 109.0(5) . . ?
C77 Mo7 Mo6 141.1(4) . . ?
C77 Mo7 Sb3 157.7(4) . . ?
C77 Mo7 C78 36.0(3) . . ?
C77 Mo7 C79 59.5(5) . . ?
C77 Mo7 P3 145.3(5) . . ?
C78 Mo7 Mo6 105.4(4) . . ?
C78 Mo7 Sb3 148.5(4) . . ?
C78 Mo7 C79 35.6(3) . . ?
C78 Mo7 P3 138.8(4) . . ?
C79 Mo7 Mo6 85.4(4) . . ?
C79 Mo7 Sb3 140.1(4) . . ?
C79 Mo7 P3 103.4(4) . . ?
C80 Mo7 Mo6 124.6(7) . . ?
C80 Mo7 Sb3 72.4(7) . . ?
C80 Mo7 C68 91.2(9) . . ?
C80 Mo7 C75 110.9(9) . . ?
C80 Mo7 C76 83.8(8) . . ?
C80 Mo7 C77 94.3(8) . . ?
C80 Mo7 C78 129.5(8) . . ?
C80 Mo7 C79 143.4(8) . . ?
C80 Mo7 P3 83.8(8) . . ?
P3 Mo7 Mo6 53.1(2) . . ?
P3 Mo7 Sb3 53.02(17) . . ?
Mo1 P3 Mo6 138.9(4) . . ?
Sb3 P3 Mo1 134.4(3) . . ?
Sb3 P3 Mo6 67.5(2) . . ?
Sb3 P3 Mo7 72.9(2) . . ?
Mo7 P3 Mo1 137.1(4) . . ?
Mo7 P3 Mo6 76.6(2) . . ?
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
Sb1 Mo2 2.8585(5) . ?
Sb1 Mo3 2.7739(5) . ?
Sb1 P1 2.4031(12) . ?
Mo1 P1 2.4982(12) . ?
Mo1 P2 2.521(4) . ?
Mo1 C18 1.976(5) . ?
Mo1 C29 2.293(5) . ?
Mo1 C33 2.356(5) . ?
Mo1 C37 1.983(6) . ?
Mo1 C38 2.385(5) . ?
Mo1 C39 2.331(5) . ?
Mo1 C42 2.327(5) . ?
Mo1 P3 2.483(9) . ?
Mo2 Mo3 3.0810(6) . ?
Mo2 P1 2.4450(12) . ?
Mo2 C30 1.996(6) . ?
Mo2 C36 2.346(5) . ?
Mo2 C43 2.371(5) . ?
Mo2 C44 1.990(6) . ?
Mo2 C46 2.311(6) . ?
Mo2 C51 2.313(5) . ?
Mo2 C52 2.290(6) . ?
Mo3 P1 2.5309(13) . ?
Mo3 C25 2.027(5) . ?
Mo3 C47 1.972(6) . ?
Mo3 C48 2.326(6) . ?
Mo3 C49 2.293(6) . ?
Mo3 C50 2.379(7) . ?
Mo3 C53 2.341(6) . ?
Mo3 C55 2.305(6) . ?
Mo4 Sb2 2.8467(15) . ?
Mo4 Mo5 3.0387(15) . ?
Mo4 P2 2.438(4) . ?
Mo4 C54 2.019(18) . ?
Mo4 C61 1.980(11) . ?
Mo4 C62 2.362(8) . ?
Mo4 C63 2.336(8) . ?
Mo4 C64 2.294(8) . ?
Mo4 C65 2.294(7) . ?
Mo4 C66 2.337(7) . ?
Sb2 Mo5 2.7584(12) . ?
Sb2 P2 2.411(3) . ?
Mo5 P2 2.511(4) . ?
Mo5 C35 2.008(6) . ?
Mo5 C56 2.277(7) . ?
Mo5 C57 2.310(9) . ?
Mo5 C58 2.353(8) . ?
Mo5 C59 2.348(7) . ?
Mo5 C60 2.301(7) . ?
Mo5 C67 1.981(14) . ?
F1 C31 1.339(6) . ?
F2 C27 1.355(6) . ?
F3 C31 1.337(6) . ?
F4 C31 1.330(6) . ?
F5 C27 1.335(6) . ?
F6 C27 1.329(6) . ?
F7 C45 1.309(12) . ?
F8 C23 1.298(6) . ?
F9 C23 1.371(7) . ?
O1 C18 1.150(6) . ?
O2 C30 1.138(7) . ?
O3 C35 1.145(7) . ?
F10 C23 1.317(7) . ?
F11 C40 1.286(6) . ?
F12 C34 1.290(9) . ?
F13 C40 1.316(7) . ?
O4 C25 1.097(6) . ?
F14 C40 1.314(7) . ?
O5 C44 1.152(7) . ?
O6 C37 1.137(7) . ?
C1 H1 0.9500 . ?
C1 C7 1.404(7) . ?
C1 C14 1.376(7) . ?
O7 C47 1.135(7) . ?
F15 C45 1.385(15) . ?
F16 C26 1.267(9) . ?
C2 C5 1.377(7) . ?
C2 C12 1.389(7) . ?
C2 C31 1.502(6) . ?
C3 H3 0.9500 . ?
C3 C8 1.407(6) . ?
C3 C10 1.388(7) . ?
C4 C9 1.398(6) . ?
C4 C13 1.396(6) . ?
C4 B1 1.632(7) . ?
C5 H5 0.9500 . ?
C5 C10 1.398(7) . ?
C6 C9 1.393(7) . ?
C6 C15 1.379(7) . ?
C6 C23 1.497(6) . ?
F17 C26 1.351(8) . ?
C7 C24 1.407(6) . ?
C7 B1 1.635(7) . ?
F18 C34 1.413(8) . ?
C8 C12 1.403(6) . ?
C8 B1 1.649(7) . ?
C9 H9 0.9500 . ?
C10 C26 1.491(7) . ?
C11 C19 1.393(6) . ?
C11 C20 1.411(7) . ?
C11 B1 1.627(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C16 1.384(7) . ?
C14 C32 1.404(7) . ?
C14 C40 1.499(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(6) . ?
C16 C34 1.495(7) . ?
F19 C26 1.309(7) . ?
C17 C20 1.391(7) . ?
C17 C22 1.387(7) . ?
C17 C27 1.493(7) . ?
C19 H19 0.9500 . ?
C19 C21 1.400(7) . ?
C20 H20 0.9500 . ?
F20 C34 1.270(7) . ?
C21 C22 1.374(8) . ?
C21 C41 1.506(8) . ?
C22 H22 0.9500 . ?
C23 F31 1.408(15) . ?
C23 F32 1.287(15) . ?
C23 F33 1.305(16) . ?
F21 C41 1.302(10) . ?
C24 H24 0.9500 . ?
C24 C28 1.383(7) . ?
C26 F28 1.289(13) . ?
C26 F29 1.373(13) . ?
C26 F30 1.317(14) . ?
C28 C32 1.376(8) . ?
C28 C45 1.507(8) . ?
C29 H29 0.9500 . ?
C29 C39 1.431(8) . ?
C29 C42 1.403(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C38 1.410(8) . ?
C33 C42 1.412(8) . ?
C34 F25 1.272(13) . ?
C34 F26 1.286(12) . ?
C34 F27 1.465(12) . ?
F22 C45 1.358(11) . ?
C35 Mo6 1.986(6) . ?
C36 H36 0.9500 . ?
C36 C43 1.430(8) . ?
C36 C46 1.400(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.399(8) . ?
C39 H39 0.9500 . ?
F23 C41 1.319(10) . ?
C41 F24 1.344(10) . ?
C41 F21A 1.312(13) . ?
C41 F24A 1.316(12) . ?
C41 F23A 1.315(14) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C51 1.389(10) . ?
C45 F34 1.377(11) . ?
C45 F35 1.289(13) . ?
C45 F36 1.349(13) . ?
C46 H46 0.9500 . ?
C46 C52 1.408(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.444(10) . ?
C48 C50 1.423(9) . ?
C49 H49 0.9500 . ?
C49 C55 1.429(9) . ?
C50 H50 0.9500 . ?
C50 C53 1.426(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.417(11) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C55 1.427(10) . ?
C54 O9 1.114(19) . ?
C55 H55 0.9500 . ?
O8 C61 1.145(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.4200 . ?
C56 C60 1.4200 . ?
C57 H57 0.9500 . ?
C57 C58 1.4200 . ?
C58 H58 0.9500 . ?
C58 C59 1.4200 . ?
C59 H59 0.9500 . ?
C59 C60 1.4200 . ?
C60 H60 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.4200 . ?
C62 C66 1.4200 . ?
C63 H63 0.9500 . ?
C63 C64 1.4200 . ?
C64 H64 0.9500 . ?
C64 C65 1.4200 . ?
C65 H65 0.9500 . ?
C65 C66 1.4200 . ?
C66 H66 0.9500 . ?
C67 O10 1.175(13) . ?
Mo6 Sb3 2.766(3) . ?
Mo6 C69 1.978(14) . ?
Mo6 C70 2.28(2) . ?
Mo6 C71 2.347(18) . ?
Mo6 C72 2.368(16) . ?
Mo6 C73 2.310(15) . ?
Mo6 C74 2.279(17) . ?
Mo6 Mo7 3.107(3) . ?
Mo6 P3 2.554(8) . ?
Sb3 Mo7 2.900(3) . ?
Sb3 P3 2.424(8) . ?
O11 C69 1.180(14) . ?
O12 C68 1.16(2) . ?
C68 Mo7 2.00(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.411(12) . ?
C70 C74 1.415(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.410(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.414(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.408(12) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.419(13) . ?
C75 C79 1.417(13) . ?
C75 Mo7 2.27(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.427(12) . ?
C76 Mo7 2.244(16) . ?
C77 H77 0.9500 . ?
C77 C78 1.420(12) . ?
C77 Mo7 2.285(17) . ?
C78 H78 0.9500 . ?
C78 C79 1.421(11) . ?
C78 Mo7 2.313(15) . ?
C79 H79 0.9500 . ?
C79 Mo7 2.338(16) . ?
O13 C80 1.176(18) . ?
C80 Mo7 1.94(2) . ?
Mo7 P3 2.459(9) . ?
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 C29 C39 C38 66.1(4) . . . . ?
Mo1 C29 C42 C33 -65.2(3) . . . . ?
Mo1 C33 C38 C39 -61.8(4) . . . . ?
Mo1 C33 C42 C29 63.5(3) . . . . ?
Mo1 C38 C39 C29 -63.2(3) . . . . ?
Mo2 C36 C43 C51 -62.0(4) . . . . ?
Mo2 C36 C46 C52 63.6(4) . . . . ?
Mo2 C43 C51 C52 -63.4(4) . . . . ?
Mo2 C46 C52 C51 65.4(4) . . . . ?
Mo2 C51 C52 C46 -65.5(4) . . . . ?
Mo3 C48 C49 C55 -64.6(4) . . . . ?
Mo3 C48 C50 C53 62.3(4) . . . . ?
Mo3 C49 C55 C53 -65.4(4) . . . . ?
Mo3 C50 C53 C55 61.8(4) . . . . ?
Mo3 C53 C55 C49 64.1(4) . . . . ?
Mo4 C62 C63 C64 -62.4(3) . . . . ?
Mo4 C62 C66 C65 62.4(3) . . . . ?
Mo4 C63 C64 C65 -64.3(3) . . . . ?
Mo4 C64 C65 C66 -65.5(3) . . . . ?
Mo4 C65 C66 C62 -64.3(3) . . . . ?
Mo5 C56 C57 C58 65.0(3) . . . . ?
Mo5 C56 C60 C59 -65.3(3) . . . . ?
Mo5 C57 C58 C59 62.9(3) . . . . ?
Mo5 C58 C59 C60 61.9(3) . . . . ?
Mo5 C59 C60 C56 63.3(3) . . . . ?
C1 C7 C24 C28 -0.7(7) . . . . ?
C1 C7 B1 C4 147.9(4) . . . . ?
C1 C7 B1 C8 -93.1(5) . . . . ?
C1 C7 B1 C11 31.7(6) . . . . ?
C1 C14 C32 C28 1.4(8) . . . . ?
C1 C14 C40 F11 -168.0(5) . . . . ?
C1 C14 C40 F13 69.9(7) . . . . ?
C1 C14 C40 F14 -46.0(8) . . . . ?
C2 C5 C10 C3 -1.6(7) . . . . ?
C2 C5 C10 C26 179.6(4) . . . . ?
C3 C8 C12 C2 -2.8(6) . . . . ?
C3 C8 B1 C4 38.9(6) . . . . ?
C3 C8 B1 C7 -84.2(5) . . . . ?
C3 C8 B1 C11 153.8(4) . . . . ?
C3 C10 C26 F16 -173.8(9) . . . . ?
C3 C10 C26 F17 -55.1(8) . . . . ?
C3 C10 C26 F19 59.0(8) . . . . ?
C3 C10 C26 F28 -13.9(19) . . . . ?
C3 C10 C26 F29 110.3(16) . . . . ?
C3 C10 C26 F30 -139.3(15) . . . . ?
C4 C13 C16 C15 0.8(7) . . . . ?
C4 C13 C16 C34 -179.5(5) . . . . ?
C5 C2 C12 C8 3.5(7) . . . . ?
C5 C2 C31 F1 -129.3(5) . . . . ?
C5 C2 C31 F3 112.5(5) . . . . ?
C5 C2 C31 F4 -9.6(6) . . . . ?
C5 C10 C26 F16 5.1(10) . . . . ?
C5 C10 C26 F17 123.8(7) . . . . ?
C5 C10 C26 F19 -122.2(8) . . . . ?
C5 C10 C26 F28 165.0(18) . . . . ?
C5 C10 C26 F29 -70.8(16) . . . . ?
C5 C10 C26 F30 39.5(15) . . . . ?
C6 C15 C16 C13 -0.9(7) . . . . ?
C6 C15 C16 C34 179.3(4) . . . . ?
C7 C1 C14 C32 -2.1(8) . . . . ?
C7 C1 C14 C40 -179.9(5) . . . . ?
C7 C24 C28 C32 0.0(8) . . . . ?
C7 C24 C28 C45 -179.4(5) . . . . ?
C8 C3 C10 C5 2.2(7) . . . . ?
C8 C3 C10 C26 -178.9(4) . . . . ?
C9 C4 C13 C16 0.5(7) . . . . ?
C9 C4 B1 C7 -26.5(7) . . . . ?
C9 C4 B1 C8 -142.8(4) . . . . ?
C9 C4 B1 C11 94.3(5) . . . . ?
C9 C6 C15 C16 -0.2(7) . . . . ?
C9 C6 C23 F8 -82.3(6) . . . . ?
C9 C6 C23 F9 34.5(6) . . . . ?
C9 C6 C23 F10 152.8(5) . . . . ?
C9 C6 C23 F31 -134.3(13) . . . . ?
C9 C6 C23 F32 -11.6(18) . . . . ?
C9 C6 C23 F33 118.0(16) . . . . ?
C10 C3 C8 C12 0.0(7) . . . . ?
C10 C3 C8 B1 176.0(4) . . . . ?
C11 C19 C21 C22 0.6(8) . . . . ?
C11 C19 C21 C41 -179.7(5) . . . . ?
C12 C2 C5 C10 -1.2(7) . . . . ?
C12 C2 C31 F1 50.1(6) . . . . ?
C12 C2 C31 F3 -68.1(6) . . . . ?
C12 C2 C31 F4 169.8(4) . . . . ?
C12 C8 B1 C4 -145.5(4) . . . . ?
C12 C8 B1 C7 91.4(5) . . . . ?
C12 C8 B1 C11 -30.6(6) . . . . ?
C13 C4 C9 C6 -1.7(6) . . . . ?
C13 C4 B1 C7 161.8(4) . . . . ?
C13 C4 B1 C8 45.6(5) . . . . ?
C13 C4 B1 C11 -77.3(5) . . . . ?
C13 C16 C34 F12 -52.2(8) . . . . ?
C13 C16 C34 F18 60.9(6) . . . . ?
C13 C16 C34 F20 178.4(7) . . . . ?
C13 C16 C34 F25 -16.2(13) . . . . ?
C13 C16 C34 F26 130.4(11) . . . . ?
C13 C16 C34 F27 -125.6(8) . . . . ?
C14 C1 C7 C24 1.7(7) . . . . ?
C14 C1 C7 B1 175.2(4) . . . . ?
C15 C6 C9 C4 1.6(7) . . . . ?
C15 C6 C23 F8 94.9(6) . . . . ?
C15 C6 C23 F9 -148.3(5) . . . . ?
C15 C6 C23 F10 -30.1(7) . . . . ?
C15 C6 C23 F31 42.8(14) . . . . ?
C15 C6 C23 F32 165.6(18) . . . . ?
C15 C6 C23 F33 -64.9(17) . . . . ?
C15 C16 C34 F12 127.6(7) . . . . ?
C15 C16 C34 F18 -119.4(6) . . . . ?
C15 C16 C34 F20 -1.9(9) . . . . ?
C15 C16 C34 F25 163.5(12) . . . . ?
C15 C16 C34 F26 -49.9(12) . . . . ?
C15 C16 C34 F27 54.2(9) . . . . ?
C19 C11 C20 C17 -0.5(7) . . . . ?
C19 C11 B1 C4 91.8(5) . . . . ?
C19 C11 B1 C7 -144.7(5) . . . . ?
C19 C11 B1 C8 -26.6(7) . . . . ?
C19 C21 C22 C17 0.3(8) . . . . ?
C19 C21 C41 F21 25.8(11) . . . . ?
C19 C21 C41 F23 -92.0(9) . . . . ?
C19 C21 C41 F24 150.5(9) . . . . ?
C19 C21 C41 F21A 72.7(13) . . . . ?
C19 C21 C41 F24A -163.4(12) . . . . ?
C19 C21 C41 F23A -51.0(15) . . . . ?
C20 C11 C19 C21 -0.5(7) . . . . ?
C20 C11 B1 C4 -79.8(5) . . . . ?
C20 C11 B1 C7 43.8(6) . . . . ?
C20 C11 B1 C8 161.8(4) . . . . ?
C20 C17 C22 C21 -1.2(7) . . . . ?
C20 C17 C27 F2 44.2(6) . . . . ?
C20 C17 C27 F5 163.8(4) . . . . ?
C20 C17 C27 F6 -75.1(6) . . . . ?
C22 C17 C20 C11 1.4(7) . . . . ?
C22 C17 C27 F2 -139.0(5) . . . . ?
C22 C17 C27 F5 -19.4(7) . . . . ?
C22 C17 C27 F6 101.7(6) . . . . ?
C22 C21 C41 F21 -154.4(8) . . . . ?
C22 C21 C41 F23 87.7(9) . . . . ?
C22 C21 C41 F24 -29.8(11) . . . . ?
C22 C21 C41 F21A -107.6(13) . . . . ?
C22 C21 C41 F24A 16.3(14) . . . . ?
C22 C21 C41 F23A 128.7(14) . . . . ?
C23 C6 C9 C4 178.7(4) . . . . ?
C23 C6 C15 C16 -177.3(4) . . . . ?
C24 C7 B1 C4 -39.0(6) . . . . ?
C24 C7 B1 C8 79.9(5) . . . . ?
C24 C7 B1 C11 -155.3(4) . . . . ?
C24 C28 C32 C14 -0.3(8) . . . . ?
C24 C28 C45 F7 -178.4(9) . . . . ?
C24 C28 C45 F15 -63.3(11) . . . . ?
C24 C28 C45 F22 52.3(11) . . . . ?
C24 C28 C45 F34 91.1(17) . . . . ?
C24 C28 C45 F35 -33.7(14) . . . . ?
C24 C28 C45 F36 -162.9(13) . . . . ?
C27 C17 C20 C11 178.2(4) . . . . ?
C27 C17 C22 C21 -178.0(5) . . . . ?
C31 C2 C5 C10 178.2(4) . . . . ?
C31 C2 C12 C8 -175.9(4) . . . . ?
C32 C14 C40 F11 14.2(8) . . . . ?
C32 C14 C40 F13 -107.9(6) . . . . ?
C32 C14 C40 F14 136.2(6) . . . . ?
C32 C28 C45 F7 2.2(12) . . . . ?
C32 C28 C45 F15 117.2(11) . . . . ?
C32 C28 C45 F22 -127.1(10) . . . . ?
C32 C28 C45 F34 -88.3(17) . . . . ?
C32 C28 C45 F35 146.8(13) . . . . ?
C32 C28 C45 F36 17.7(15) . . . . ?
C33 C38 C39 Mo1 62.4(3) . . . . ?
C33 C38 C39 C29 -0.8(6) . . . . ?
C36 C43 C51 Mo2 62.6(4) . . . . ?
C36 C43 C51 C52 -0.8(7) . . . . ?
C36 C46 C52 Mo2 -65.2(4) . . . . ?
C36 C46 C52 C51 0.2(6) . . . . ?
C38 C33 C42 Mo1 -64.6(4) . . . . ?
C38 C33 C42 C29 -1.1(6) . . . . ?
C39 C29 C42 Mo1 65.8(4) . . . . ?
C39 C29 C42 C33 0.6(6) . . . . ?
C40 C14 C32 C28 179.1(5) . . . . ?
B1 C4 C9 C6 -173.5(4) . . . . ?
B1 C4 C13 C16 173.0(4) . . . . ?
B1 C7 C24 C28 -174.1(5) . . . . ?
B1 C8 C12 C2 -178.6(4) . . . . ?
B1 C11 C19 C21 -172.3(5) . . . . ?
B1 C11 C20 C17 171.9(4) . . . . ?
C41 C21 C22 C17 -179.5(5) . . . . ?
C42 C29 C39 Mo1 -66.0(4) . . . . ?
C42 C29 C39 C38 0.1(6) . . . . ?
C42 C33 C38 Mo1 63.0(3) . . . . ?
C42 C33 C38 C39 1.2(6) . . . . ?
C43 C36 C46 Mo2 -64.3(4) . . . . ?
C43 C36 C46 C52 -0.7(6) . . . . ?
C43 C51 C52 Mo2 65.9(4) . . . . ?
C43 C51 C52 C46 0.4(7) . . . . ?
C45 C28 C32 C14 179.1(5) . . . . ?
C46 C36 C43 Mo2 62.9(4) . . . . ?
C46 C36 C43 C51 1.0(6) . . . . ?
C48 C49 C55 Mo3 65.1(4) . . . . ?
C48 C49 C55 C53 -0.3(7) . . . . ?
C48 C50 C53 Mo3 -62.0(4) . . . . ?
C48 C50 C53 C55 -0.2(7) . . . . ?
C49 C48 C50 Mo3 -62.4(4) . . . . ?
C49 C48 C50 C53 -0.1(7) . . . . ?
C50 C48 C49 Mo3 64.9(4) . . . . ?
C50 C48 C49 C55 0.3(7) . . . . ?
C50 C53 C55 Mo3 -63.8(4) . . . . ?
C50 C53 C55 C49 0.3(7) . . . . ?
C56 C57 C58 Mo5 -62.9(3) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C56 C60 Mo5 65.3(3) . . . . ?
C57 C56 C60 C59 0.0 . . . . ?
C57 C58 C59 Mo5 -61.9(3) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 Mo5 -63.3(3) . . . . ?
C58 C59 C60 C56 0.0 . . . . ?
C60 C56 C57 Mo5 -65.0(3) . . . . ?
C60 C56 C57 C58 0.0 . . . . ?
C62 C63 C64 Mo4 64.3(3) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C62 C66 Mo4 -62.4(3) . . . . ?
C63 C62 C66 C65 0.0 . . . . ?
C63 C64 C65 Mo4 65.5(3) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 Mo4 64.3(3) . . . . ?
C64 C65 C66 C62 0.0 . . . . ?
C66 C62 C63 Mo4 62.4(3) . . . . ?
C66 C62 C63 C64 0.0 . . . . ?
Mo6 C70 C71 C72 -64.1(10) . . . . ?
Mo6 C70 C74 C73 65.1(12) . . . . ?
Mo6 C71 C72 C73 -61.0(11) . . . . ?
Mo6 C72 C73 C74 -63.6(12) . . . . ?
Mo6 C73 C74 C70 -64.2(14) . . . . ?
C70 C71 C72 Mo6 61.7(10) . . . . ?
C70 C71 C72 C73 0.7(14) . . . . ?
C71 C70 C74 Mo6 -66.5(12) . . . . ?
C71 C70 C74 C73 -1(2) . . . . ?
C71 C72 C73 Mo6 62.0(11) . . . . ?
C71 C72 C73 C74 -1.6(18) . . . . ?
C72 C73 C74 Mo6 66.1(11) . . . . ?
C72 C73 C74 C70 2(2) . . . . ?
C74 C70 C71 Mo6 64.5(14) . . . . ?
C74 C70 C71 C72 0.4(16) . . . . ?
C75 C76 C77 C78 -0.9(15) . . . . ?
C75 C76 C77 Mo7 -64.7(13) . . . . ?
C76 C75 C79 C78 3(3) . . . . ?
C76 C75 C79 Mo7 63.5(16) . . . . ?
C76 C77 C78 C79 2.6(18) . . . . ?
C76 C77 C78 Mo7 -61.9(12) . . . . ?
C77 C78 C79 C75 -3(2) . . . . ?
C77 C78 C79 Mo7 -63.0(11) . . . . ?
C79 C75 C76 C77 -1(2) . . . . ?
C79 C75 C76 Mo7 -66.2(18) . . . . ?
Mo7 C75 C76 C77 65.1(9) . . . . ?
Mo7 C75 C79 C78 -60.7(13) . . . . ?
Mo7 C76 C77 C78 63.8(12) . . . . ?
Mo7 C77 C78 C79 64.5(11) . . . . ?
Mo7 C78 C79 C75 59.7(17) . . . . ?
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
-1.6850 9.0888 9.3887 -0.7164 -0.6169 0.3259
-10.7885 3.6918 9.2353 -0.2197 -0.1956 0.9558
12.0432 2.4503 -4.1748 -0.2813 -0.2343 -0.9306
1.5472 -9.1116 -9.3361 0.7192 0.6192 -0.3151
-9.6944 -7.1815 7.7137 -0.1076 0.5987 0.7937
1.1349 12.9270 -3.5924 0.1833 -0.9803 -0.0737
-8.3730 9.8306 3.0945 0.1336 -0.6904 0.7110
8.3693 -9.8343 -3.0913 -0.1336 0.6907 -0.7107
1.6743 -13.0142 1.8397 -0.1828 0.9701 -0.1597
7.8571 -5.8651 4.2890 -0.7253 0.4390 -0.5303
-1.6351 6.3520 -9.7634 0.8536 -0.5208 -0.0096
0.0302 -6.1705 10.6446 -0.8447 0.5162 0.1417
6.1379 -6.2294 6.1987 -0.7923 0.4808 -0.3757
11.6484 -3.4698 -2.6748 -0.3598 0.2135 -0.9083
0.9581 1.8946 11.4312 -0.9884 -0.0791 0.1299
-2.8518 -1.7711 -10.3560 0.9964 0.0806 0.0261
-11.2741 -0.3129 -0.0102 0.5749 0.0509 0.8167
3.1007 10.9601 4.9426 -0.6046 -0.7920 -0.0853
-8.6144 -8.5286 -0.2707 0.4940 0.6514 0.5759
-5.6346 -11.1907 6.1064 -0.1667 0.8767 0.4512
-8.7332 -4.4663 11.1086 -0.4441 0.4141 0.7945
-2.3124 -7.9841 10.3573 -0.6950 0.6547 0.2974
7.3857 -7.9272 3.3673 -0.6180 0.5877 -0.5222
2.0670 -4.5763 -11.9618 0.8887 0.2674 -0.3725
-3.2523 -12.5903 -1.3892 0.3291 0.9328 0.1466
