#------------------------------------------------------------------------------
#$Date: 2023-11-24 01:52:14 +0200 (Fri, 24 Nov 2023) $
#$Revision: 287764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714526.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_7714526
loop_
_publ_author_name
'Shelyganov, Pavel'
'El Sayed Moussa, Mehdi'
'Seidl, Michael'
'Zimmermann, Lisa'
'Silva, Wagner'
'Scheer, Manfred'
_publ_section_title
;
 Novel synthetic route towards heteroleptic pnictogen-rich
 organometallic-inorganic coordination compounds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03490A
_journal_year                    2023
_chemical_formula_moiety
'C28 H20 Ag Mo4 O8 P3.19 Sb0.81, Al C16 F36 O4, 0.45(C H2 Cl2)'
_chemical_formula_sum
'C44.45 H20.9 Ag Al Cl0.9 F36 Mo4 O12 P3.19 Sb0.81'
_chemical_formula_weight         2178.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-10
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-10-12 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                106.0900(10)
_cell_angle_beta                 101.8780(10)
_cell_angle_gamma                111.1490(10)
_cell_formula_units_Z            2
_cell_length_a                   14.00870(10)
_cell_length_b                   14.52390(10)
_cell_length_c                   18.68170(10)
_cell_measurement_reflns_used    55855
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.2790
_cell_measurement_theta_min      2.6070
_cell_volume                     3201.62(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00  72.00   0.50    0.05    --   36.00  69.00 -78.41   52
  2  ω     46.00  71.00   0.50    0.05    --   40.00  76.00   6.21   50
  3  ω     59.00  84.00   0.50    0.05    --   48.00  65.00 -54.36   50
  4  ω     61.00  86.00   0.50    0.05    --   48.00  57.00 -30.20   50
  5  ω     61.00  86.00   0.50    0.05    --   48.00  55.00-106.75   50
  6  ω     49.00  74.00   0.50    0.05    --   36.00  55.00-176.54   50
  7  ω     42.00  67.00   0.50    0.05    --   36.00  76.00  88.22   50
  8  ω     50.00  75.00   0.50    0.05    --   40.00  68.00 130.18   50
  9  ω     50.00  77.00   0.50    0.05    --   44.00  77.00  41.42   54
 10  ω     47.00  73.00   0.50    0.05    --   80.00 -82.00   6.09   52
 11  ω     52.00 108.00   0.50    0.05    --   80.00-128.00  36.98  112
 12  ω     42.00 113.00   0.50    0.05    --   80.00-137.00  -5.36  142
 13  ω     42.00  73.00   0.50    0.05    --   80.00-127.00-105.56   62
 14  ω     79.00 105.00   0.50    0.05    --   80.00-127.00-105.56   52
 15  ω     50.00 100.00   0.50    0.05    --   73.72-125.00-120.00  100
 16  ω     56.00 105.00   0.50    0.05    --   80.00-122.00-133.97   98
 17  ω     55.00 103.00   0.50    0.05    --   80.00-119.00-170.53   96
 18  ω     69.00 100.00   0.50    0.05    --   73.72-125.00   0.00   62
 19  ω     74.00 100.00   0.50    0.05    --   80.00-114.00 -64.69   52
 20  ω     39.00  66.00   0.50    0.05    --   80.00-114.00 -64.69   54
 21  ω     74.00  99.00   0.50    0.05    --   80.00-113.00 -10.25   50
 22  ω     52.00 100.00   0.50    0.05    --   80.00-115.00  96.92   96
 23  ω     73.00 100.00   0.50    0.05    --   73.72-125.00 120.00   54
 24  ω     39.00  70.00   0.50    0.05    --   73.72-125.00 120.00   62
 25  ω     41.00  99.00   0.50    0.05    --   80.00-113.00 121.92  116
 26  ω     54.00  98.00   0.50    0.05    --   80.00-113.00  79.33   88
 27  ω     42.00  97.00   0.50    0.05    --   80.00-109.00 139.92  110
 28  ω     43.00  85.00   0.50    0.05    --   80.00-112.00   5.64   84
 29  ω     40.00  66.00   0.50    0.05    --   80.00-112.00  -4.29   52
 30  ω     61.00  94.00   0.50    0.05    --   80.00-112.00-114.87   66
 31  ω     52.00  78.00   0.50    0.05    --   80.00 -88.00 -90.84   52
 32  ω     73.00  98.00   0.50    0.05    --   80.00-112.00  -4.29   50
 33  ω     53.00  92.00   0.50    0.05    --   80.00-108.00  49.18   78
 34  ω     64.00  92.00   0.50    0.05    --   80.00-107.00 171.23   56
 35  ω     42.00  79.00   0.50    0.05    --   80.00-105.00 142.87   74
 36  ω     48.00  73.00   0.50    0.05    --   80.00 -80.00 129.00   50
 37  ω     37.00  62.00   0.50    0.05    --   80.00 -44.00  97.23   50
 38  ω     67.00  93.00   0.50    0.05    --   56.00  65.00  65.46   52
 39  ω     86.00 111.00   0.50    0.05    --   80.00  78.00  60.92   50
 40  ω     71.00  96.00   0.50    0.05    --   60.00  67.00   2.01   50
 41  ω     71.00  96.00   0.50    0.05    --   60.00  65.00 174.66   50
 42  ω     91.00 116.00   0.50    0.05    --   80.00  65.00 171.43   50
 43  ω     92.00 117.00   0.50    0.05    --   80.00  60.00  93.44   50
 44  ω     92.00 118.00   0.50    0.05    --   80.00  58.00  16.94   52
 45  ω     68.00  93.00   0.50    0.05    --   56.00  58.00 -23.78   50
 46  ω     92.00 117.00   0.50    0.05    --   80.00  60.00-107.05   50
 47  ω     92.00 117.00   0.50    0.05    --   80.00  61.00-118.30   50
 48  ω     93.00 118.00   0.50    0.05    --   80.00  47.00-125.12   50
 49  ω     82.00 119.00   0.50    0.05    --   80.00  25.00-169.50   74
 50  ω     59.00  99.00   0.50    0.05    --   66.93  24.00-125.30   80
 51  ω     73.00 105.00   0.50    0.05    --   80.00  24.00-121.66   64
 52  ω     99.00 125.00   0.50    0.05    --   80.00  32.00 -60.30   52
 53  ω     65.00 105.00   0.50    0.05    --   80.00  19.00 -44.07   80
 54  ω     46.00  71.00   0.50    0.05    --   80.00 -74.00 -58.30   50
 55  ω     57.00 121.00   0.50    0.05    --   80.00  12.00-172.42  128
 56  ω     61.00 114.00   0.50    0.05    --   80.00  21.00 120.93  106
 57  ω     62.00 104.00   0.50    0.05    --   66.93  24.00 174.15   84
 58  ω     97.00 122.00   0.50    0.05    --   80.00  17.00  96.72   50
 59  ω     53.00  92.00   0.50    0.05    --   80.00  17.00  96.72   78
 60  ω     63.00 110.00   0.50    0.05    --   80.00  10.00  43.14   94
 61  ω     54.00 116.00   0.50    0.05    --   80.00   4.00 107.40  124
 62  ω     49.00  76.00   0.50    0.05    --   80.00   5.00  34.42   54
 63  ω     39.00 108.00   0.50    0.05    --   73.72   0.00 -30.00  138
 64  ω     76.00 118.00   0.50    0.05    --   80.00   5.00 -37.53   84
 65  ω     59.00  85.00   0.50    0.05    --   80.00   3.00 -99.07   52
 66  ω     49.00  78.00   0.50    0.05    --   80.00   9.00 -77.23   58
 67  ω     84.00 110.00   0.50    0.05    --   80.00   9.00 -77.23   52
 68  ω   -101.00 -76.00   0.50    0.05    --  -77.75 119.00 -24.81   50
 69  ω   -111.00 -86.00   0.50    0.05    --  -77.75 -72.00 -88.24   50
 70  ω   -109.00 -84.00   0.50    0.05    --  -72.00 -65.00  15.57   50
 71  ω   -116.00 -91.00   0.50    0.05    --  -72.00 -40.00  15.95   50
 72  ω   -113.00 -85.00   0.50    0.05    --  -72.00 -51.00 -32.95   56
 73  ω    -81.00 -55.00   0.50    0.05    --  -77.75 116.00-150.05   52
;
_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      -0.0617788000
_diffrn_orient_matrix_UB_12      -0.0057466000
_diffrn_orient_matrix_UB_13      -0.0807702000
_diffrn_orient_matrix_UB_21      0.0836704000
_diffrn_orient_matrix_UB_22      0.1148949000
_diffrn_orient_matrix_UB_23      0.0190152000
_diffrn_orient_matrix_UB_31      0.0701354000
_diffrn_orient_matrix_UB_32      -0.0441817000
_diffrn_orient_matrix_UB_33      -0.0380989000
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66769
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.480
_diffrn_reflns_theta_min         2.619
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.051
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (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            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         12933
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0253
_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)+(0.0270P)²+4.7373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12858
_reflns_number_total             12933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03490a2.cif
_cod_data_source_block           psh_234b_ap_abs_gauss
_cod_original_cell_volume        3201.62(5)
_cod_original_formula_sum
'C44.45 H20.90 Ag Al Cl0.90 F36 Mo4 O12 P3.19 Sb0.81'
_cod_database_code               7714526
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C44.5H21AgAlClF36Mo4O12P3Sb
_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.
;
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-C45 = Cl2-C45
 1.75 with sigma of 0.02
 Ag1-P4 \\sim Ag1-P3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(P4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: Cl1(0.45) Cl2(0.45) C45(0.45) H45A(0.45) H45B(0.45) Sb1(0.81)
 C43A(0.77) C44A(0.77) C42A(0.77) F30A(0.77) F33A(0.77) F34A(0.77) F29A(0.77)
 C43B(0.23) C44B(0.23) C42B(0.23) F33B(0.23) F34B(0.23) F35B(0.23) F29B(0.23)
 P4(0.19)
5.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C14(H14), C3(H3), C11(H11), C7(H7), C12(H12), C13(H13),
 C19(H19), C17(H17), C26(H26), C4(H4), C5(H5), C21(H21), C28(H28), C20(H20),
 C25(H25), C27(H27), C18(H18), C24(H24)
;
_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 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.792
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ag1 Ag -0.04839(2) 0.12610(2) 0.07747(2) 0.01972(5) Uani 1 1 d D . . . .
Mo3 Mo -0.10608(2) 0.31885(2) 0.26796(2) 0.01834(5) Uani 1 1 d . . . . .
Mo2 Mo 0.20490(2) 0.00909(2) 0.18830(2) 0.01809(5) Uani 1 1 d . . . . .
Mo4 Mo -0.28602(2) 0.26114(2) 0.11352(2) 0.01847(5) Uani 1 1 d . . . . .
Mo1 Mo -0.02874(2) -0.13650(2) 0.16202(2) 0.01888(5) Uani 1 1 d . . . . .
P2 P 0.04517(6) 0.03422(5) 0.13604(4) 0.01914(13) Uani 1 1 d . . . . .
P1 P 0.04585(6) -0.10170(6) 0.05967(4) 0.02046(14) Uani 1 1 d . . . . .
Al1 Al 0.48159(6) 0.66743(6) 0.32206(5) 0.01753(15) Uani 1 1 d . . . . .
F26 F 0.66983(16) 0.61503(16) 0.27857(10) 0.0333(4) Uani 1 1 d . . . . .
F11 F 0.33812(17) 0.54103(15) 0.40462(13) 0.0379(4) Uani 1 1 d . . . . .
F22 F 0.63994(18) 0.44758(16) 0.40973(12) 0.0383(5) Uani 1 1 d . . . . .
F14 F 0.48689(16) 0.71453(17) 0.52943(11) 0.0386(4) Uani 1 1 d . . . . .
O11 O 0.57837(16) 0.65653(16) 0.38867(12) 0.0232(4) Uani 1 1 d . . . . .
F19 F 0.75215(17) 0.76943(16) 0.51674(11) 0.0376(4) Uani 1 1 d . . . . .
F18 F 0.23361(17) 0.74513(18) 0.33668(13) 0.0420(5) Uani 1 1 d . . . . .
F2 F 0.50391(16) 0.52183(18) 0.14198(12) 0.0396(5) Uani 1 1 d . . . . .
O12 O 0.53948(17) 0.75475(16) 0.27938(12) 0.0239(4) Uani 1 1 d . . . . .
F24 F 0.54728(17) 0.43659(15) 0.29807(12) 0.0389(5) Uani 1 1 d . . . . .
F17 F 0.34570(19) 0.88011(16) 0.44169(14) 0.0442(5) Uani 1 1 d . . . . .
F12 F 0.24435(17) 0.59132(18) 0.47025(13) 0.0416(5) Uani 1 1 d . . . . .
F20 F 0.65646(18) 0.62861(17) 0.53266(11) 0.0392(5) Uani 1 1 d . . . . .
F1 F 0.41879(19) 0.60718(17) 0.10835(12) 0.0438(5) Uani 1 1 d . . . . .
F25 F 0.77242(17) 0.56630(17) 0.34558(12) 0.0389(5) Uani 1 1 d . . . . .
O9 O 0.40112(17) 0.54317(16) 0.24610(12) 0.0246(4) Uani 1 1 d . . . . .
F23 F 0.49280(17) 0.46694(16) 0.39746(14) 0.0423(5) Uani 1 1 d . . . . .
O10 O 0.41040(16) 0.71877(16) 0.37250(12) 0.0226(4) Uani 1 1 d . . . . .
F15 F 0.51903(17) 0.86569(16) 0.51964(12) 0.0440(5) Uani 1 1 d . . . . .
F10 F 0.19929(16) 0.55436(16) 0.34501(12) 0.0427(5) Uani 1 1 d . . . . .
F4 F 0.37345(19) 0.33619(16) 0.14716(14) 0.0480(5) Uani 1 1 d . . . . .
F21 F 0.80213(17) 0.64371(19) 0.50523(12) 0.0432(5) Uani 1 1 d . . . . .
F7 F 0.19151(18) 0.4839(2) 0.07171(12) 0.0506(6) Uani 1 1 d . . . . .
F9 F 0.27348(19) 0.61974(18) 0.18246(14) 0.0493(6) Uani 1 1 d . . . . .
F13 F 0.39422(18) 0.79768(18) 0.56539(12) 0.0445(5) Uani 1 1 d . . . . .
F27 F 0.80208(16) 0.73085(16) 0.38459(12) 0.0391(5) Uani 1 1 d . . . . .
F16 F 0.21039(19) 0.7552(2) 0.44827(15) 0.0507(6) Uani 1 1 d . . . . .
F3 F 0.35844(18) 0.43970(19) 0.04022(11) 0.0454(5) Uani 1 1 d . . . . .
F8 F 0.16622(17) 0.4682(2) 0.17869(14) 0.0554(6) Uani 1 1 d . . . . .
O3 O 0.3110(2) 0.1030(2) 0.07595(15) 0.0367(5) Uani 1 1 d . . . . .
F6 F 0.21072(18) 0.30635(17) 0.08426(13) 0.0506(6) Uani 1 1 d . . . . .
F5 F 0.2634(2) 0.34571(17) 0.20998(14) 0.0541(6) Uani 1 1 d . . . . .
O1 O -0.25266(18) -0.16262(19) 0.06081(14) 0.0348(5) Uani 1 1 d . . . . .
O6 O 0.11084(19) 0.2970(2) 0.29096(15) 0.0367(5) Uani 1 1 d . . . . .
O2 O -0.0204(2) 0.04678(19) 0.30395(14) 0.0368(5) Uani 1 1 d . . . . .
O4 O 0.2293(2) -0.19814(19) 0.10858(14) 0.0369(5) Uani 1 1 d . . . . .
O5 O 0.0013(2) 0.54021(18) 0.25308(16) 0.0399(6) Uani 1 1 d . . . . .
O7 O -0.4457(2) 0.1579(2) 0.19464(16) 0.0454(6) Uani 1 1 d . . . . .
O8 O -0.4105(2) 0.0548(2) -0.04164(14) 0.0423(6) Uani 1 1 d . . . . .
C8 C 0.2700(2) 0.0672(2) 0.11491(18) 0.0256(6) Uani 1 1 d . . . . .
C16 C 0.0318(2) 0.3052(2) 0.27925(17) 0.0257(6) Uani 1 1 d . . . . .
C10 C 0.2305(2) 0.0518(3) 0.32487(17) 0.0289(6) Uani 1 1 d . . . . .
H10 H 0.176131 0.016574 0.344035 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0376(2) 0.4582(2) 0.25596(18) 0.0279(6) Uani 1 1 d . . . . .
C37 C 0.6464(2) 0.6117(2) 0.40059(16) 0.0213(5) Uani 1 1 d . . . . .
C1 C -0.1695(2) -0.1489(2) 0.09744(17) 0.0247(6) Uani 1 1 d . . . . .
C34 C 0.2833(3) 0.5991(3) 0.41159(19) 0.0285(6) Uani 1 1 d . . . . .
C40 C 0.7239(3) 0.6309(3) 0.35169(18) 0.0273(6) Uani 1 1 d . . . . .
C6 C -0.1270(3) -0.3197(2) 0.1181(2) 0.0346(7) Uani 1 1 d . . . . .
H6 H -0.188266 -0.357902 0.070536 0.042 Uiso 1 1 calc R U . . .
C23 C -0.3617(2) 0.1272(2) 0.01671(18) 0.0273(6) Uani 1 1 d . . . . .
C2 C -0.0230(2) -0.0189(2) 0.25141(18) 0.0263(6) Uani 1 1 d . . . . .
C22 C -0.3842(3) 0.1917(3) 0.16560(19) 0.0302(7) Uani 1 1 d . . . . .
C14 C 0.3092(3) 0.0197(3) 0.30692(17) 0.0273(6) Uani 1 1 d . . . . .
H14 H 0.316673 -0.041149 0.311408 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3576(2) 0.7163(2) 0.42526(17) 0.0222(6) Uani 1 1 d . . . . .
C35 C 0.4407(3) 0.7744(3) 0.51149(18) 0.0293(6) Uani 1 1 d . . . . .
C29 C 0.3385(2) 0.4884(2) 0.16881(17) 0.0251(6) Uani 1 1 d . . . . .
C3 C -0.0207(3) -0.2244(3) 0.2484(2) 0.0374(8) Uani 1 1 d . . . . .
H3 H 0.002579 -0.186377 0.303969 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2459(3) 0.1454(3) 0.30961(18) 0.0324(7) Uani 1 1 d . . . . .
H11 H 0.203531 0.183524 0.315960 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5807(3) 0.4891(3) 0.37684(19) 0.0287(6) Uani 1 1 d . . . . .
C7 C -0.1291(3) -0.2726(3) 0.1946(2) 0.0360(8) Uani 1 1 d . . . . .
H7 H -0.191278 -0.272999 0.207562 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2411(3) 0.5158(3) 0.1499(2) 0.0377(8) Uani 1 1 d . . . . .
C12 C 0.3361(3) 0.1715(3) 0.28310(19) 0.0341(7) Uani 1 1 d . . . . .
H12 H 0.365378 0.231195 0.269086 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3757(2) 0.0943(3) 0.28088(18) 0.0310(7) Uani 1 1 d . . . . .
H13 H 0.435396 0.092487 0.264982 0.037 Uiso 1 1 calc R U . . .
C19 C -0.2126(3) 0.2416(3) 0.33709(19) 0.0327(7) Uani 1 1 d . . . . .
H19 H -0.270374 0.171152 0.312413 0.039 Uiso 1 1 calc R U . . .
C17 C -0.0429(3) 0.3825(3) 0.40403(18) 0.0328(7) Uani 1 1 d . . . . .
H17 H 0.033068 0.423308 0.432195 0.039 Uiso 1 1 calc R U . . .
C26 C -0.3117(3) 0.3390(3) 0.02381(19) 0.0337(7) Uani 1 1 d . . . . .
H26 H -0.311948 0.308242 -0.028268 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0460(3) -0.2427(3) 0.2049(2) 0.0337(7) Uani 1 1 d . . . . .
H4 H 0.122105 -0.219953 0.226334 0.040 Uiso 1 1 calc R U . . .
C31 C 0.2949(3) 0.3672(3) 0.1524(2) 0.0378(8) Uani 1 1 d . . . . .
C30 C 0.4054(3) 0.5142(3) 0.11383(18) 0.0322(7) Uani 1 1 d . . . . .
C9 C 0.2194(2) -0.1233(3) 0.13697(18) 0.0256(6) Uani 1 1 d . . . A -1
C5 C -0.0193(3) -0.3009(2) 0.1240(2) 0.0336(7) Uani 1 1 d . . . . .
H5 H 0.005107 -0.323082 0.081387 0.040 Uiso 1 1 calc R U . . .
C36 C 0.2853(3) 0.7749(3) 0.4132(2) 0.0317(7) Uani 1 1 d . . . . .
C21 C -0.1177(3) 0.4231(3) 0.38253(18) 0.0330(7) Uani 1 1 d . . . . .
H21 H -0.100259 0.496334 0.393954 0.040 Uiso 1 1 calc R U . . .
C28 C -0.2543(3) 0.4426(3) 0.15563(19) 0.0300(7) Uani 1 1 d . . . . .
H28 H -0.209179 0.493997 0.207521 0.036 Uiso 1 1 calc R U . . .
C20 C -0.2218(3) 0.3369(3) 0.34151(18) 0.0304(7) Uani 1 1 d . . . . .
H20 H -0.286858 0.341574 0.320465 0.036 Uiso 1 1 calc R U . . .
C25 C -0.4030(3) 0.3124(3) 0.0490(2) 0.0361(8) Uani 1 1 d . . . . .
H25 H -0.475507 0.260950 0.016916 0.043 Uiso 1 1 calc R U . . .
C38 C 0.7155(3) 0.6642(3) 0.49047(18) 0.0293(6) Uani 1 1 d . . . . .
C27 C -0.2204(3) 0.4188(2) 0.0894(2) 0.0306(7) Uani 1 1 d . . . . .
H27 H -0.148283 0.451274 0.089157 0.037 Uiso 1 1 calc R U . . .
C18 C -0.1024(3) 0.2698(3) 0.37578(19) 0.0333(7) Uani 1 1 d . . . . .
H18 H -0.073200 0.221574 0.381822 0.040 Uiso 1 1 calc R U . . .
C24 C -0.3665(3) 0.3768(3) 0.1310(2) 0.0337(7) Uani 1 1 d . . . . .
H24 H -0.410441 0.375463 0.163604 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9434(3) 0.0965(4) 0.5279(2) 0.1054(14) Uani 0.45 1 d D . P B -1
Cl2 Cl 1.0541(4) -0.0252(5) 0.4675(3) 0.0999(13) Uani 0.45 1 d D . P B -1
C45 C 0.9600(18) -0.0241(14) 0.5083(15) 0.140(10) Uani 0.45 1 d D . P B -1
H45A H 0.979472 -0.033965 0.558758 0.167 Uiso 0.45 1 calc R U P B -1
H45B H 0.889488 -0.085565 0.472637 0.167 Uiso 0.45 1 calc R U P B -1
Sb1 Sb -0.21367(3) 0.11791(3) 0.14974(2) 0.01929(7) Uani 0.81 1 d . . P C 1
P3 P -0.10051(6) 0.27783(6) 0.12717(4) 0.01981(13) Uani 1 1 d D . . . .
C41 C 0.5901(2) 0.8574(2) 0.28754(18) 0.0244(6) Uani 1 1 d . . . . .
C43A C 0.6280(4) 0.9371(3) 0.3745(3) 0.0346(9) Uani 0.77 1 d . . P D 1
C44A C 0.6890(4) 0.8702(4) 0.2606(3) 0.0363(10) Uani 0.77 1 d . . P D 1
C42A C 0.5110(4) 0.8829(4) 0.2334(3) 0.0390(11) Uani 0.77 1 d . . P D 1
F32 F 0.6721(2) 0.89896(17) 0.42362(13) 0.0532(6) Uani 1 1 d . . . . .
F35 F 0.77067(17) 0.8759(2) 0.31961(17) 0.0551(6) Uani 1 1 d . . . . .
F30A F 0.4949(6) 0.8348(8) 0.1576(6) 0.0476(15) Uani 0.77 1 d . . P D 1
F31 F 0.5423(2) 0.95108(17) 0.38968(15) 0.0495(6) Uani 1 1 d . . . . .
F36 F 0.6591(2) 0.7874(2) 0.19147(15) 0.0534(6) Uani 1 1 d . . . . .
F28 F 0.41477(17) 0.84889(19) 0.24650(17) 0.0563(7) Uani 1 1 d . . . . .
F33A F 0.7066(3) 1.0332(3) 0.3887(2) 0.0452(9) Uani 0.77 1 d . . P D 1
F34A F 0.7308(4) 0.9599(5) 0.2473(3) 0.0544(12) Uani 0.77 1 d . . P D 1
F29A F 0.5477(4) 0.9871(4) 0.2497(3) 0.0532(12) Uani 0.77 1 d . . P D 1
C43B C 0.5222(12) 0.9158(11) 0.3042(10) 0.035(3) Uani 0.23 1 d . . P D 2
C44B C 0.7038(12) 0.9176(11) 0.3554(10) 0.035(3) Uani 0.23 1 d . . P D 2
C42B C 0.6128(14) 0.8567(13) 0.2088(10) 0.041(4) Uani 0.23 1 d . . P D 2
F33B F 0.7462(10) 1.0230(10) 0.3757(8) 0.040(3) Uani 0.23 1 d . . P D 2
F34B F 0.6889(13) 0.9540(13) 0.2193(10) 0.049(4) Uani 0.23 1 d . . P D 2
F35B F 0.5284(18) 0.835(3) 0.1525(19) 0.043(5) Uani 0.23 1 d . . P D 2
F29B F 0.5566(12) 1.0067(10) 0.2888(8) 0.040(3) Uani 0.23 1 d . . P D 2
P4 P -0.1896(5) 0.1455(5) 0.1520(4) 0.0183(16) Uani 0.19 1 d D U P C 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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
9 -5 -1 0.1235
0 1 10 0.0568
-9 5 2 0.1612
0 -1 -10 0.0459
-7 0 9 0.1379
0 6 5 0.0935
0 7 -11 0.0734
-2 8 -9 0.0915
-6 3 -6 0.1216
8 2 -5 0.1431
0 8 1 0.1009
0 9 -6 0.0847
8 -8 2 0.1105
-2 -8 3 0.0903
-8 0 0 0.1232
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
P2 Ag1 P1 111.32(2) . 2 ?
P2 Ag1 Sb1 104.200(18) . . ?
P2 Ag1 P3 137.42(2) . . ?
P2 Ag1 P4 107.66(15) . . ?
P1 Ag1 Sb1 133.527(19) 2 . ?
P1 Ag1 P3 108.64(2) 2 . ?
P1 Ag1 P4 134.49(15) 2 . ?
P3 Ag1 Sb1 54.122(18) . . ?
P3 Ag1 P4 47.38(14) . . ?
C16 Mo3 Mo4 127.84(9) . . ?
C16 Mo3 C15 90.31(13) . . ?
C16 Mo3 C19 115.65(12) . . ?
C16 Mo3 C17 83.49(12) . . ?
C16 Mo3 C21 116.21(12) . . ?
C16 Mo3 C20 140.06(12) . . ?
C16 Mo3 C18 83.56(12) . . ?
C16 Mo3 Sb1 88.74(8) . . ?
C16 Mo3 P3 77.86(9) . . ?
C16 Mo3 P4 85.43(17) . . ?
C15 Mo3 Mo4 83.64(9) . . ?
C15 Mo3 C19 140.42(13) . . ?
C15 Mo3 C17 98.08(13) . . ?
C15 Mo3 C21 84.00(13) . . ?
C15 Mo3 C20 106.42(13) . . ?
C15 Mo3 C18 133.82(13) . . ?
C15 Mo3 Sb1 127.17(9) . . ?
C15 Mo3 P3 72.13(9) . . ?
C15 Mo3 P4 121.08(17) . . ?
C19 Mo3 Mo4 100.39(9) . . ?
C19 Mo3 C20 34.92(12) . . ?
C19 Mo3 Sb1 84.95(8) . . ?
C19 Mo3 P3 139.41(9) . . ?
C19 Mo3 P4 91.79(15) . . ?
C17 Mo3 Mo4 148.68(8) . . ?
C17 Mo3 C19 58.99(13) . . ?
C17 Mo3 C21 35.67(12) . . ?
C17 Mo3 C20 58.80(11) . . ?
C17 Mo3 C18 35.80(13) . . ?
C17 Mo3 Sb1 134.16(9) . . ?
C17 Mo3 P3 158.73(9) . . ?
C17 Mo3 P4 139.27(18) . . ?
C21 Mo3 Mo4 114.55(8) . . ?
C21 Mo3 C19 58.29(12) . . ?
C21 Mo3 C20 34.79(12) . . ?
C21 Mo3 Sb1 141.39(9) . . ?
C21 Mo3 P3 152.68(9) . . ?
C21 Mo3 P4 148.01(15) . . ?
C20 Mo3 Mo4 90.56(8) . . ?
C20 Mo3 Sb1 107.52(8) . . ?
C20 Mo3 P3 141.48(8) . . ?
C20 Mo3 P4 113.76(15) . . ?
C18 Mo3 Mo4 134.52(9) . . ?
C18 Mo3 C19 35.21(12) . . ?
C18 Mo3 C21 58.96(12) . . ?
C18 Mo3 C20 58.53(11) . . ?
C18 Mo3 Sb1 98.50(9) . . ?
C18 Mo3 P3 148.36(9) . . ?
C18 Mo3 P4 104.04(17) . . ?
Sb1 Mo3 Mo4 56.982(9) . . ?
P3 Mo3 Mo4 50.946(16) . . ?
P3 Mo3 Sb1 56.100(18) . . ?
P4 Mo3 Mo4 55.73(16) . . ?
P4 Mo3 P3 49.51(14) . . ?
P2 Mo2 Mo1 54.094(17) . . ?
P2 Mo2 P1 49.80(2) . . ?
P1 Mo2 Mo1 51.205(17) . . ?
C8 Mo2 Mo1 130.18(9) . . ?
C8 Mo2 P2 89.00(9) . . ?
C8 Mo2 P1 79.96(9) . . ?
C8 Mo2 C10 141.14(12) . . ?
C8 Mo2 C14 122.99(12) . . ?
C8 Mo2 C11 112.15(12) . . ?
C8 Mo2 C12 82.89(12) . . ?
C8 Mo2 C13 88.31(12) . . ?
C10 Mo2 Mo1 85.18(8) . . ?
C10 Mo2 P2 104.55(8) . . ?
C10 Mo2 P1 136.21(8) . . ?
C14 Mo2 Mo1 105.99(8) . . ?
C14 Mo2 P2 139.46(8) . . ?
C14 Mo2 P1 148.93(8) . . ?
C14 Mo2 C10 34.94(11) . . ?
C14 Mo2 C11 58.75(11) . . ?
C11 Mo2 Mo1 99.83(9) . . ?
C11 Mo2 P2 87.87(8) . . ?
C11 Mo2 P1 136.71(8) . . ?
C11 Mo2 C10 34.88(12) . . ?
C12 Mo2 Mo1 135.17(9) . . ?
C12 Mo2 P2 107.32(9) . . ?
C12 Mo2 P1 151.27(9) . . ?
C12 Mo2 C10 58.39(12) . . ?
C12 Mo2 C14 59.21(12) . . ?
C12 Mo2 C11 35.38(13) . . ?
C13 Mo2 Mo1 141.48(8) . . ?
C13 Mo2 P2 143.11(9) . . ?
C13 Mo2 P1 162.91(9) . . ?
C13 Mo2 C10 59.01(11) . . ?
C13 Mo2 C14 36.02(11) . . ?
C13 Mo2 C11 59.49(12) . . ?
C13 Mo2 C12 35.90(13) . . ?
C9 Mo2 Mo1 87.10(9) . . ?
C9 Mo2 P2 122.44(9) . . ?
C9 Mo2 P1 73.09(9) . . ?
C9 Mo2 C8 87.44(12) . . ?
C9 Mo2 C10 113.33(12) . . ?
C9 Mo2 C14 86.34(12) . . ?
C9 Mo2 C11 145.03(12) . . ?
C9 Mo2 C12 129.04(13) . . ?
C9 Mo2 C13 94.17(12) . . ?
C23 Mo4 Mo3 129.35(9) . . ?
C23 Mo4 C26 83.00(12) . . ?
C23 Mo4 C28 140.12(12) . . ?
C23 Mo4 C25 84.26(12) . . ?
C23 Mo4 C27 114.59(12) . . ?
C23 Mo4 C24 117.59(12) . . ?
C23 Mo4 Sb1 74.26(9) . . ?
C23 Mo4 P3 95.72(9) . . ?
C23 Mo4 P4 78.60(16) . . ?
C22 Mo4 Mo3 83.25(9) . . ?
C22 Mo4 C23 89.58(13) . . ?
C22 Mo4 C26 131.29(13) . . ?
C22 Mo4 C28 107.18(13) . . ?
C22 Mo4 C25 95.66(14) . . ?
C22 Mo4 C27 140.42(13) . . ?
C22 Mo4 C24 83.12(13) . . ?
C22 Mo4 Sb1 75.01(10) . . ?
C22 Mo4 P3 126.84(9) . . ?
C22 Mo4 P4 81.49(15) . . ?
C26 Mo4 Mo3 136.35(9) . . ?
C26 Mo4 C28 58.56(11) . . ?
C26 Mo4 C27 35.16(12) . . ?
C26 Mo4 C24 59.18(12) . . ?
C26 Mo4 Sb1 145.45(8) . . ?
C26 Mo4 P3 101.83(9) . . ?
C26 Mo4 P4 142.24(15) . . ?
C28 Mo4 Mo3 89.18(8) . . ?
C28 Mo4 Sb1 144.41(8) . . ?
C28 Mo4 P3 101.79(8) . . ?
C28 Mo4 P4 138.46(15) . . ?
C25 Mo4 Mo3 146.26(9) . . ?
C25 Mo4 C26 35.80(13) . . ?
C25 Mo4 C28 58.79(12) . . ?
C25 Mo4 C27 58.86(13) . . ?
C25 Mo4 C24 35.87(12) . . ?
C25 Mo4 Sb1 156.45(9) . . ?
C25 Mo4 P3 137.49(10) . . ?
C25 Mo4 P4 162.62(16) . . ?
C27 Mo4 Mo3 101.66(8) . . ?
C27 Mo4 C28 34.86(11) . . ?
C27 Mo4 Sb1 139.64(8) . . ?
C27 Mo4 P3 83.46(8) . . ?
C27 Mo4 P4 131.84(14) . . ?
C24 Mo4 Mo3 111.19(8) . . ?
C24 Mo4 C28 34.74(12) . . ?
C24 Mo4 C27 58.27(12) . . ?
C24 Mo4 Sb1 155.26(9) . . ?
C24 Mo4 P3 136.46(9) . . ?
C24 Mo4 P4 157.55(16) . . ?
Sb1 Mo4 Mo3 55.411(9) . . ?
P3 Mo4 Mo3 53.356(17) . . ?
P3 Mo4 Sb1 56.196(19) . . ?
P3 Mo4 P4 48.49(12) . . ?
P4 Mo4 Mo3 50.75(14) . . ?
P2 Mo1 Mo2 51.105(16) . . ?
P1 Mo1 Mo2 53.693(18) . . ?
P1 Mo1 P2 49.60(2) . . ?
C1 Mo1 Mo2 130.73(8) . . ?
C1 Mo1 P2 81.06(8) . . ?
C1 Mo1 P1 88.37(8) . . ?
C1 Mo1 C6 82.60(12) . . ?
C1 Mo1 C3 122.44(13) . . ?
C1 Mo1 C7 87.95(13) . . ?
C1 Mo1 C4 140.58(12) . . ?
C1 Mo1 C5 111.77(12) . . ?
C6 Mo1 Mo2 133.37(9) . . ?
C6 Mo1 P2 151.33(9) . . ?
C6 Mo1 P1 106.67(9) . . ?
C6 Mo1 C3 59.01(12) . . ?
C6 Mo1 C4 58.15(12) . . ?
C6 Mo1 C5 35.10(13) . . ?
C2 Mo1 Mo2 87.43(9) . . ?
C2 Mo1 P2 72.44(9) . . ?
C2 Mo1 P1 121.69(9) . . ?
C2 Mo1 C1 88.69(12) . . ?
C2 Mo1 C6 130.55(13) . . ?
C2 Mo1 C3 86.87(13) . . ?
C2 Mo1 C7 95.62(13) . . ?
C2 Mo1 C4 113.03(13) . . ?
C2 Mo1 C5 145.23(12) . . ?
C3 Mo1 Mo2 106.36(10) . . ?
C3 Mo1 P2 148.84(9) . . ?
C3 Mo1 P1 139.96(10) . . ?
C3 Mo1 C4 34.79(13) . . ?
C3 Mo1 C5 58.54(12) . . ?
C7 Mo1 Mo2 141.31(9) . . ?
C7 Mo1 P2 163.84(9) . . ?
C7 Mo1 P1 142.40(9) . . ?
C7 Mo1 C6 35.80(13) . . ?
C7 Mo1 C3 35.82(13) . . ?
C7 Mo1 C4 58.68(13) . . ?
C7 Mo1 C5 59.12(13) . . ?
C4 Mo1 Mo2 84.61(8) . . ?
C4 Mo1 P2 135.64(9) . . ?
C4 Mo1 P1 105.18(9) . . ?
C5 Mo1 Mo2 98.36(9) . . ?
C5 Mo1 P2 136.27(9) . . ?
C5 Mo1 P1 87.94(9) . . ?
C5 Mo1 C4 34.85(12) . . ?
Ag1 P2 Mo1 131.49(3) . . ?
Mo2 P2 Ag1 153.56(3) . . ?
Mo2 P2 Mo1 74.80(2) . . ?
P1 P2 Ag1 118.40(3) . . ?
P1 P2 Mo2 67.16(3) . . ?
P1 P2 Mo1 62.72(3) . . ?
Ag1 P1 Mo2 127.54(3) 2 . ?
Mo1 P1 Ag1 156.99(3) . 2 ?
Mo1 P1 Mo2 75.10(2) . . ?
P2 P1 Ag1 123.08(4) . 2 ?
P2 P1 Mo2 63.04(3) . . ?
P2 P1 Mo1 67.67(3) . . ?
O11 Al1 O12 112.16(11) . . ?
O11 Al1 O9 108.44(10) . . ?
O12 Al1 O9 107.03(10) . . ?
O10 Al1 O11 108.45(10) . . ?
O10 Al1 O12 106.85(10) . . ?
O10 Al1 O9 113.98(11) . . ?
C37 O11 Al1 147.84(19) . . ?
C41 O12 Al1 146.9(2) . . ?
C29 O9 Al1 146.6(2) . . ?
C33 O10 Al1 148.20(19) . . ?
O3 C8 Mo2 177.1(3) . . ?
O6 C16 Mo3 175.0(3) . . ?
Mo2 C10 H10 123.2 . . ?
C14 C10 Mo2 70.69(17) . . ?
C14 C10 H10 125.7 . . ?
C14 C10 C11 108.6(3) . . ?
C11 C10 Mo2 72.01(17) . . ?
C11 C10 H10 125.7 . . ?
O5 C15 Mo3 176.3(3) . . ?
O11 C37 C40 111.1(2) . . ?
O11 C37 C39 110.6(2) . . ?
O11 C37 C38 107.9(2) . . ?
C40 C37 C39 109.0(2) . . ?
C40 C37 C38 109.1(2) . . ?
C39 C37 C38 109.0(2) . . ?
O1 C1 Mo1 175.4(3) . . ?
F11 C34 F12 107.6(3) . . ?
F11 C34 C33 110.2(2) . . ?
F12 C34 C33 113.2(3) . . ?
F10 C34 F11 107.2(3) . . ?
F10 C34 F12 107.8(3) . . ?
F10 C34 C33 110.5(2) . . ?
F26 C40 F25 107.4(2) . . ?
F26 C40 F27 107.2(2) . . ?
F26 C40 C37 110.9(2) . . ?
F25 C40 C37 112.8(2) . . ?
F27 C40 F25 107.2(3) . . ?
F27 C40 C37 111.0(2) . . ?
Mo1 C6 H6 120.3 . . ?
C7 C6 Mo1 71.53(18) . . ?
C7 C6 H6 125.6 . . ?
C5 C6 Mo1 74.25(18) . . ?
C5 C6 H6 125.6 . . ?
C5 C6 C7 108.8(3) . . ?
O8 C23 Mo4 173.6(3) . . ?
O2 C2 Mo1 178.1(3) . . ?
O7 C22 Mo4 173.3(3) . . ?
Mo2 C14 H14 120.8 . . ?
C10 C14 Mo2 74.38(17) . . ?
C10 C14 H14 126.0 . . ?
C10 C14 C13 108.1(3) . . ?
C13 C14 Mo2 70.61(16) . . ?
C13 C14 H14 126.0 . . ?
O10 C33 C34 110.9(2) . . ?
O10 C33 C35 110.4(2) . . ?
O10 C33 C36 107.9(2) . . ?
C34 C33 C35 109.3(2) . . ?
C34 C33 C36 108.9(2) . . ?
C35 C33 C36 109.5(2) . . ?
F14 C35 F13 107.7(3) . . ?
F14 C35 C33 111.0(3) . . ?
F15 C35 F14 107.9(3) . . ?
F15 C35 F13 107.2(3) . . ?
F15 C35 C33 110.5(2) . . ?
F13 C35 C33 112.4(3) . . ?
O9 C29 C32 110.5(2) . . ?
O9 C29 C31 107.7(3) . . ?
O9 C29 C30 111.4(2) . . ?
C32 C29 C30 109.0(3) . . ?
C31 C29 C32 109.5(3) . . ?
C31 C29 C30 108.7(3) . . ?
Mo1 C3 H3 120.6 . . ?
C7 C3 Mo1 70.85(17) . . ?
C7 C3 H3 126.0 . . ?
C4 C3 Mo1 74.36(18) . . ?
C4 C3 H3 126.0 . . ?
C4 C3 C7 108.0(3) . . ?
Mo2 C11 H11 122.0 . . ?
C10 C11 Mo2 73.11(17) . . ?
C10 C11 H11 126.4 . . ?
C10 C11 C12 107.2(3) . . ?
C12 C11 Mo2 70.26(17) . . ?
C12 C11 H11 126.4 . . ?
F22 C39 F24 106.6(2) . . ?
F22 C39 C37 112.3(3) . . ?
F24 C39 C37 110.9(2) . . ?
F23 C39 F22 108.3(3) . . ?
F23 C39 F24 107.2(3) . . ?
F23 C39 C37 111.3(2) . . ?
Mo1 C7 H7 119.5 . . ?
C6 C7 Mo1 72.68(18) . . ?
C6 C7 C3 107.2(3) . . ?
C6 C7 H7 126.4 . . ?
C3 C7 Mo1 73.34(18) . . ?
C3 C7 H7 126.4 . . ?
F7 C32 C29 112.7(3) . . ?
F9 C32 F7 107.6(3) . . ?
F9 C32 F8 107.7(3) . . ?
F9 C32 C29 110.8(3) . . ?
F8 C32 F7 107.4(3) . . ?
F8 C32 C29 110.5(3) . . ?
Mo2 C12 H12 120.4 . . ?
C11 C12 Mo2 74.36(18) . . ?
C11 C12 H12 125.5 . . ?
C13 C12 Mo2 71.42(18) . . ?
C13 C12 C11 109.0(3) . . ?
C13 C12 H12 125.5 . . ?
Mo2 C13 H13 119.5 . . ?
C14 C13 Mo2 73.37(17) . . ?
C14 C13 H13 126.4 . . ?
C12 C13 Mo2 72.68(17) . . ?
C12 C13 C14 107.2(3) . . ?
C12 C13 H13 126.4 . . ?
Mo3 C19 H19 121.8 . . ?
C20 C19 Mo3 73.10(18) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 Mo3 70.79(18) . . ?
C18 C19 H19 126.0 . . ?
C18 C19 C20 108.0(3) . . ?
Mo3 C17 H17 119.6 . . ?
C21 C17 Mo3 73.35(18) . . ?
C21 C17 H17 126.3 . . ?
C18 C17 Mo3 72.64(18) . . ?
C18 C17 H17 126.3 . . ?
C18 C17 C21 107.4(3) . . ?
Mo4 C26 H26 120.0 . . ?
C25 C26 Mo4 71.66(18) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 Mo4 74.15(17) . . ?
C27 C26 H26 126.0 . . ?
C27 C26 C25 108.0(3) . . ?
Mo1 C4 H4 123.1 . . ?
C3 C4 Mo1 70.85(18) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.5(3) . . ?
C5 C4 Mo1 71.95(18) . . ?
C5 C4 H4 125.7 . . ?
F4 C31 C29 110.3(3) . . ?
F6 C31 F4 107.3(3) . . ?
F6 C31 C29 112.3(3) . . ?
F5 C31 F4 107.3(3) . . ?
F5 C31 F6 108.1(3) . . ?
F5 C31 C29 111.4(3) . . ?
F2 C30 F1 106.8(3) . . ?
F2 C30 F3 107.3(3) . . ?
F2 C30 C29 111.0(3) . . ?
F1 C30 F3 107.2(3) . . ?
F1 C30 C29 111.5(3) . . ?
F3 C30 C29 112.8(3) . . ?
O4 C9 Mo2 178.9(3) . . ?
Mo1 C5 H5 121.6 . . ?
C6 C5 Mo1 70.65(18) . . ?
C6 C5 C4 107.4(3) . . ?
C6 C5 H5 126.3 . . ?
C4 C5 Mo1 73.20(18) . . ?
C4 C5 H5 126.3 . . ?
F18 C36 F17 106.7(3) . . ?
F18 C36 F16 107.6(3) . . ?
F18 C36 C33 110.7(3) . . ?
F17 C36 F16 107.8(3) . . ?
F17 C36 C33 111.0(3) . . ?
F16 C36 C33 112.7(3) . . ?
Mo3 C21 H21 120.9 . . ?
C17 C21 Mo3 70.98(17) . . ?
C17 C21 H21 125.7 . . ?
C20 C21 Mo3 74.13(17) . . ?
C20 C21 C17 108.6(3) . . ?
C20 C21 H21 125.7 . . ?
Mo4 C28 H28 123.0 . . ?
C27 C28 Mo4 71.69(17) . . ?
C27 C28 H28 126.1 . . ?
C24 C28 Mo4 70.85(18) . . ?
C24 C28 H28 126.1 . . ?
C24 C28 C27 107.8(3) . . ?
Mo3 C20 H20 122.5 . . ?
C19 C20 Mo3 71.99(17) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 Mo3 71.08(18) . . ?
C21 C20 C19 107.9(3) . . ?
C21 C20 H20 126.1 . . ?
Mo4 C25 H25 119.7 . . ?
C26 C25 Mo4 72.54(18) . . ?
C26 C25 H25 126.3 . . ?
C26 C25 C24 107.5(3) . . ?
C24 C25 Mo4 73.33(18) . . ?
C24 C25 H25 126.3 . . ?
F19 C38 F20 107.9(3) . . ?
F19 C38 F21 107.6(3) . . ?
F19 C38 C37 110.5(2) . . ?
F20 C38 F21 107.6(2) . . ?
F20 C38 C37 110.9(3) . . ?
F21 C38 C37 112.1(3) . . ?
Mo4 C27 H27 121.7 . . ?
C26 C27 Mo4 70.69(18) . . ?
C26 C27 C28 108.4(3) . . ?
C26 C27 H27 125.8 . . ?
C28 C27 Mo4 73.45(18) . . ?
C28 C27 H27 125.8 . . ?
Mo3 C18 H18 120.3 . . ?
C19 C18 Mo3 74.00(18) . . ?
C19 C18 C17 108.2(3) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 Mo3 71.56(18) . . ?
C17 C18 H18 125.9 . . ?
Mo4 C24 H24 120.7 . . ?
C28 C24 Mo4 74.41(17) . . ?
C28 C24 C25 108.3(3) . . ?
C28 C24 H24 125.9 . . ?
C25 C24 Mo4 70.80(17) . . ?
C25 C24 H24 125.9 . . ?
Cl1 C45 H45A 108.7 . . ?
Cl1 C45 H45B 108.7 . . ?
Cl2 C45 Cl1 114.1(10) . . ?
Cl2 C45 H45A 108.7 . . ?
Cl2 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
Mo3 Sb1 Ag1 99.135(14) . . ?
Mo3 Sb1 Mo4 67.607(10) . . ?
Mo4 Sb1 Ag1 104.578(14) . . ?
P3 Sb1 Ag1 56.121(18) . . ?
P3 Sb1 Mo3 58.053(18) . . ?
P3 Sb1 Mo4 55.304(18) . . ?
Mo3 P3 Ag1 114.19(3) . . ?
Mo4 P3 Ag1 126.93(3) . . ?
Mo4 P3 Mo3 75.70(2) . . ?
Mo4 P3 Sb1 68.50(2) . . ?
Sb1 P3 Ag1 69.76(2) . . ?
Sb1 P3 Mo3 65.847(19) . . ?
P4 P3 Ag1 69.58(17) . . ?
P4 P3 Mo3 63.69(17) . . ?
P4 P3 Mo4 70.36(18) . . ?
O12 C41 C43A 112.3(3) . . ?
O12 C41 C44A 107.4(3) . . ?
O12 C41 C42A 109.4(3) . . ?
O12 C41 C43B 111.7(6) . . ?
O12 C41 C44B 110.8(5) . . ?
O12 C41 C42B 107.4(6) . . ?
C43A C41 C42A 108.5(3) . . ?
C44A C41 C43A 109.9(3) . . ?
C44A C41 C42A 109.3(3) . . ?
C43B C41 C44B 109.5(9) . . ?
C43B C41 C42B 110.6(9) . . ?
C42B C41 C44B 106.6(9) . . ?
F32 C43A C41 108.7(3) . . ?
F32 C43A F31 112.3(4) . . ?
F31 C43A C41 109.6(3) . . ?
F33A C43A C41 112.3(4) . . ?
F33A C43A F32 105.9(4) . . ?
F33A C43A F31 108.0(4) . . ?
F35 C44A C41 108.9(3) . . ?
F36 C44A C41 109.6(3) . . ?
F36 C44A F35 112.0(4) . . ?
F34A C44A C41 113.3(4) . . ?
F34A C44A F35 106.3(4) . . ?
F34A C44A F36 106.8(4) . . ?
F30A C42A C41 111.5(5) . . ?
F30A C42A F28 109.7(5) . . ?
F30A C42A F29A 107.7(6) . . ?
F28 C42A C41 108.1(4) . . ?
F29A C42A C41 112.3(4) . . ?
F29A C42A F28 107.4(4) . . ?
F31 C43B C41 106.5(10) . . ?
F28 C43B C41 106.6(9) . . ?
F28 C43B F31 122.3(11) . . ?
F29B C43B C41 111.1(12) . . ?
F29B C43B F31 106.1(11) . . ?
F29B C43B F28 104.1(12) . . ?
F32 C44B C41 101.1(9) . . ?
F35 C44B C41 103.0(10) . . ?
F35 C44B F32 125.0(10) . . ?
F33B C44B C41 112.3(11) . . ?
F33B C44B F32 105.4(12) . . ?
F33B C44B F35 109.7(11) . . ?
F36 C42B C41 106.6(10) . . ?
F34B C42B C41 111.1(13) . . ?
F34B C42B F36 105.8(13) . . ?
F35B C42B C41 113.1(15) . . ?
F35B C42B F36 114.3(19) . . ?
F35B C42B F34B 105.9(19) . . ?
Mo3 P4 Ag1 111.8(2) . . ?
Mo3 P4 Mo4 73.53(18) . . ?
Mo4 P4 Ag1 114.6(2) . . ?
P3 P4 Ag1 63.04(14) . . ?
P3 P4 Mo3 66.80(17) . . ?
P3 P4 Mo4 61.15(17) . . ?
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
Ag1 P2 2.4854(7) . ?
Ag1 P1 2.4968(7) 2 ?
Ag1 Sb1 2.8941(4) . ?
Ag1 P3 2.5609(7) . ?
Ag1 P4 2.692(6) . ?
Mo3 Mo4 3.0859(3) . ?
Mo3 C16 1.986(3) . ?
Mo3 C15 2.001(3) . ?
Mo3 C19 2.354(3) . ?
Mo3 C17 2.298(3) . ?
Mo3 C21 2.329(3) . ?
Mo3 C20 2.368(3) . ?
Mo3 C18 2.312(3) . ?
Mo3 Sb1 2.7476(4) . ?
Mo3 P3 2.5551(7) . ?
Mo3 P4 2.492(6) . ?
Mo2 Mo1 3.0322(3) . ?
Mo2 P2 2.4455(7) . ?
Mo2 P1 2.5285(7) . ?
Mo2 C8 2.006(3) . ?
Mo2 C10 2.368(3) . ?
Mo2 C14 2.321(3) . ?
Mo2 C11 2.354(3) . ?
Mo2 C12 2.301(3) . ?
Mo2 C13 2.285(3) . ?
Mo2 C9 1.999(3) . ?
Mo4 C23 1.988(3) . ?
Mo4 C22 1.988(3) . ?
Mo4 C26 2.305(3) . ?
Mo4 C28 2.372(3) . ?
Mo4 C25 2.293(3) . ?
Mo4 C27 2.349(3) . ?
Mo4 C24 2.326(3) . ?
Mo4 Sb1 2.7985(4) . ?
Mo4 P3 2.4730(7) . ?
Mo4 P4 2.659(7) . ?
Mo1 P2 2.5451(7) . ?
Mo1 P1 2.4455(7) . ?
Mo1 C1 2.005(3) . ?
Mo1 C6 2.309(3) . ?
Mo1 C2 1.994(3) . ?
Mo1 C3 2.327(3) . ?
Mo1 C7 2.294(3) . ?
Mo1 C4 2.372(3) . ?
Mo1 C5 2.355(3) . ?
P2 P1 2.0954(10) . ?
Al1 O11 1.727(2) . ?
Al1 O12 1.728(2) . ?
Al1 O9 1.731(2) . ?
Al1 O10 1.724(2) . ?
F26 C40 1.329(3) . ?
F11 C34 1.329(4) . ?
F22 C39 1.337(4) . ?
F14 C35 1.328(4) . ?
O11 C37 1.350(3) . ?
F19 C38 1.324(4) . ?
F18 C36 1.326(4) . ?
F2 C30 1.323(4) . ?
O12 C41 1.347(3) . ?
F24 C39 1.343(4) . ?
F17 C36 1.329(4) . ?
F12 C34 1.335(4) . ?
F20 C38 1.327(4) . ?
F1 C30 1.331(4) . ?
F25 C40 1.337(4) . ?
O9 C29 1.351(3) . ?
F23 C39 1.321(4) . ?
O10 C33 1.349(3) . ?
F15 C35 1.325(4) . ?
F10 C34 1.324(4) . ?
F4 C31 1.341(4) . ?
F21 C38 1.344(4) . ?
F7 C32 1.344(4) . ?
F9 C32 1.319(4) . ?
F13 C35 1.339(4) . ?
F27 C40 1.329(4) . ?
F16 C36 1.336(4) . ?
F3 C30 1.336(4) . ?
F8 C32 1.334(4) . ?
O3 C8 1.138(4) . ?
F6 C31 1.341(4) . ?
F5 C31 1.316(4) . ?
O1 C1 1.137(4) . ?
O6 C16 1.140(4) . ?
O2 C2 1.147(4) . ?
O4 C9 1.141(4) . ?
O5 C15 1.139(4) . ?
O7 C22 1.145(4) . ?
O8 C23 1.141(4) . ?
C10 H10 0.9500 . ?
C10 C14 1.408(4) . ?
C10 C11 1.415(5) . ?
C37 C40 1.556(4) . ?
C37 C39 1.557(4) . ?
C37 C38 1.558(4) . ?
C34 C33 1.555(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.415(5) . ?
C6 C5 1.407(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.424(5) . ?
C33 C35 1.558(4) . ?
C33 C36 1.560(4) . ?
C29 C32 1.554(4) . ?
C29 C31 1.554(4) . ?
C29 C30 1.559(4) . ?
C3 H3 0.9500 . ?
C3 C7 1.421(5) . ?
C3 C4 1.405(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(5) . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.413(5) . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.417(5) . ?
C19 C18 1.412(5) . ?
C17 H17 0.9500 . ?
C17 C21 1.417(5) . ?
C17 C18 1.417(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.413(5) . ?
C26 C27 1.406(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(5) . ?
C5 H5 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.405(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.414(5) . ?
C28 C24 1.403(5) . ?
C20 H20 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.423(5) . ?
C27 H27 0.9500 . ?
C18 H18 0.9500 . ?
C24 H24 0.9500 . ?
Cl1 C45 1.798(15) . ?
Cl2 C45 1.655(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Sb1 P3 2.4993(8) . ?
P3 P4 2.114(6) . ?
C41 C43A 1.556(5) . ?
C41 C44A 1.537(5) . ?
C41 C42A 1.559(5) . ?
C41 C43B 1.510(15) . ?
C41 C44B 1.567(15) . ?
C41 C42B 1.565(16) . ?
C43A F32 1.352(5) . ?
C43A F31 1.358(5) . ?
C43A F33A 1.340(6) . ?
C44A F35 1.375(5) . ?
C44A F36 1.357(6) . ?
C44A F34A 1.338(7) . ?
C42A F30A 1.322(11) . ?
C42A F28 1.358(6) . ?
C42A F29A 1.329(7) . ?
F32 C44B 1.495(16) . ?
F35 C44B 1.461(17) . ?
F31 C43B 1.465(17) . ?
F36 C42B 1.384(18) . ?
F28 C43B 1.438(15) . ?
C43B F29B 1.37(2) . ?
C44B F33B 1.330(18) . ?
C42B F34B 1.36(2) . ?
C42B F35B 1.28(3) . ?
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
Mo3 C19 C20 C21 -62.4(2) . . . . ?
Mo3 C19 C18 C17 63.9(2) . . . . ?
Mo3 C17 C21 C20 65.1(2) . . . . ?
Mo3 C17 C18 C19 -65.5(2) . . . . ?
Mo3 C21 C20 C19 63.0(2) . . . . ?
Mo2 C10 C14 C13 63.0(2) . . . . ?
Mo2 C10 C11 C12 -62.4(2) . . . . ?
Mo2 C14 C13 C12 65.3(2) . . . . ?
Mo2 C11 C12 C13 -63.5(2) . . . . ?
Mo2 C12 C13 C14 -65.8(2) . . . . ?
Mo4 C26 C25 C24 65.5(2) . . . . ?
Mo4 C26 C27 C28 -64.2(2) . . . . ?
Mo4 C28 C27 C26 62.5(2) . . . . ?
Mo4 C28 C24 C25 -63.1(2) . . . . ?
Mo4 C25 C24 C28 65.5(2) . . . . ?
Mo1 C6 C7 C3 -65.7(2) . . . . ?
Mo1 C6 C5 C4 64.5(2) . . . . ?
Mo1 C3 C7 C6 65.3(2) . . . . ?
Mo1 C3 C4 C5 -62.5(2) . . . . ?
Mo1 C4 C5 C6 -62.8(2) . . . . ?
Al1 O11 C37 C40 55.2(5) . . . . ?
Al1 O11 C37 C39 -66.0(4) . . . . ?
Al1 O11 C37 C38 174.8(3) . . . . ?
Al1 O12 C41 C43A 11.6(5) . . . . ?
Al1 O12 C41 C44A 132.5(4) . . . . ?
Al1 O12 C41 C42A -109.0(4) . . . . ?
Al1 O12 C41 C43B -58.3(8) . . . . ?
Al1 O12 C41 C44B 64.1(8) . . . . ?
Al1 O12 C41 C42B -179.8(8) . . . . ?
Al1 O9 C29 C32 -60.0(5) . . . . ?
Al1 O9 C29 C31 -179.6(3) . . . . ?
Al1 O9 C29 C30 61.3(5) . . . . ?
Al1 O10 C33 C34 -42.9(5) . . . . ?
Al1 O10 C33 C35 78.4(4) . . . . ?
Al1 O10 C33 C36 -162.0(3) . . . . ?
F11 C34 C33 O10 48.2(3) . . . . ?
F11 C34 C33 C35 -73.7(3) . . . . ?
F11 C34 C33 C36 166.7(2) . . . . ?
O11 Al1 O12 C41 -78.7(4) . . . . ?
O11 Al1 O9 C29 -151.1(4) . . . . ?
O11 Al1 O10 C33 -46.5(4) . . . . ?
O11 C37 C40 F26 -43.5(3) . . . . ?
O11 C37 C40 F25 -164.0(2) . . . . ?
O11 C37 C40 F27 75.6(3) . . . . ?
O11 C37 C39 F22 -160.3(2) . . . . ?
O11 C37 C39 F24 80.5(3) . . . . ?
O11 C37 C39 F23 -38.7(3) . . . . ?
O11 C37 C38 F19 -45.3(3) . . . . ?
O11 C37 C38 F20 74.3(3) . . . . ?
O11 C37 C38 F21 -165.4(3) . . . . ?
O12 Al1 O11 C37 -81.7(4) . . . . ?
O12 Al1 O9 C29 -29.9(4) . . . . ?
O12 Al1 O10 C33 -167.6(3) . . . . ?
O12 C41 C43A F32 43.0(4) . . . . ?
O12 C41 C43A F31 -80.1(4) . . . . ?
O12 C41 C43A F33A 159.8(3) . . . . ?
O12 C41 C44A F35 -77.3(4) . . . . ?
O12 C41 C44A F36 45.5(4) . . . . ?
O12 C41 C44A F34A 164.6(4) . . . . ?
O12 C41 C42A F30A -71.2(6) . . . . ?
O12 C41 C42A F28 49.5(4) . . . . ?
O12 C41 C42A F29A 167.8(4) . . . . ?
O12 C41 C43B F31 83.3(8) . . . . ?
O12 C41 C43B F28 -48.8(11) . . . . ?
O12 C41 C43B F29B -161.6(10) . . . . ?
O12 C41 C44B F32 -55.6(9) . . . . ?
O12 C41 C44B F35 74.6(8) . . . . ?
O12 C41 C44B F33B -167.5(10) . . . . ?
O12 C41 C42B F36 -48.2(11) . . . . ?
O12 C41 C42B F34B -163.0(11) . . . . ?
O12 C41 C42B F35B 78(2) . . . . ?
F12 C34 C33 O10 168.8(2) . . . . ?
F12 C34 C33 C35 46.9(3) . . . . ?
F12 C34 C33 C36 -72.7(3) . . . . ?
O9 Al1 O11 C37 36.2(4) . . . . ?
O9 Al1 O12 C41 162.5(4) . . . . ?
O9 Al1 O10 C33 74.4(4) . . . . ?
O9 C29 C32 F7 165.3(3) . . . . ?
O9 C29 C32 F9 44.7(4) . . . . ?
O9 C29 C32 F8 -74.6(3) . . . . ?
O9 C29 C31 F4 -76.6(3) . . . . ?
O9 C29 C31 F6 163.8(3) . . . . ?
O9 C29 C31 F5 42.4(4) . . . . ?
O9 C29 C30 F2 39.8(4) . . . . ?
O9 C29 C30 F1 -79.1(3) . . . . ?
O9 C29 C30 F3 160.2(3) . . . . ?
O10 Al1 O11 C37 160.5(4) . . . . ?
O10 Al1 O12 C41 40.0(4) . . . . ?
O10 Al1 O9 C29 88.0(4) . . . . ?
O10 C33 C35 F14 -75.1(3) . . . . ?
O10 C33 C35 F15 44.5(3) . . . . ?
O10 C33 C35 F13 164.3(2) . . . . ?
O10 C33 C36 F18 44.2(3) . . . . ?
O10 C33 C36 F17 -74.1(3) . . . . ?
O10 C33 C36 F16 164.8(3) . . . . ?
F10 C34 C33 O10 -70.2(3) . . . . ?
F10 C34 C33 C35 167.9(3) . . . . ?
F10 C34 C33 C36 48.3(3) . . . . ?
C10 C14 C13 Mo2 -65.5(2) . . . . ?
C10 C14 C13 C12 -0.1(3) . . . . ?
C10 C11 C12 Mo2 64.3(2) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C34 C33 C35 F14 47.1(3) . . . . ?
C34 C33 C35 F15 166.7(3) . . . . ?
C34 C33 C35 F13 -73.5(3) . . . . ?
C34 C33 C36 F18 -76.2(3) . . . . ?
C34 C33 C36 F17 165.5(3) . . . . ?
C34 C33 C36 F16 44.4(4) . . . . ?
C40 C37 C39 F22 77.3(3) . . . . ?
C40 C37 C39 F24 -41.9(3) . . . . ?
C40 C37 C39 F23 -161.1(3) . . . . ?
C40 C37 C38 F19 75.5(3) . . . . ?
C40 C37 C38 F20 -164.9(2) . . . . ?
C40 C37 C38 F21 -44.5(3) . . . . ?
C14 C10 C11 Mo2 61.6(2) . . . . ?
C14 C10 C11 C12 -0.8(3) . . . . ?
C35 C33 C36 F18 164.3(3) . . . . ?
C35 C33 C36 F17 46.0(3) . . . . ?
C35 C33 C36 F16 -75.1(3) . . . . ?
C3 C4 C5 Mo1 61.8(2) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C11 C10 C14 Mo2 -62.4(2) . . . . ?
C11 C10 C14 C13 0.6(3) . . . . ?
C11 C12 C13 Mo2 65.4(2) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C39 C37 C40 F26 78.6(3) . . . . ?
C39 C37 C40 F25 -41.9(3) . . . . ?
C39 C37 C40 F27 -162.3(2) . . . . ?
C39 C37 C38 F19 -165.5(2) . . . . ?
C39 C37 C38 F20 -45.9(3) . . . . ?
C39 C37 C38 F21 74.4(3) . . . . ?
C7 C6 C5 Mo1 -63.7(2) . . . . ?
C7 C6 C5 C4 0.8(4) . . . . ?
C7 C3 C4 Mo1 63.3(2) . . . . ?
C7 C3 C4 C5 0.8(4) . . . . ?
C32 C29 C31 F4 163.2(3) . . . . ?
C32 C29 C31 F6 43.6(4) . . . . ?
C32 C29 C31 F5 -77.8(4) . . . . ?
C32 C29 C30 F2 162.0(3) . . . . ?
C32 C29 C30 F1 43.1(3) . . . . ?
C32 C29 C30 F3 -77.6(3) . . . . ?
C17 C21 C20 Mo3 -63.1(2) . . . . ?
C17 C21 C20 C19 -0.1(4) . . . . ?
C26 C25 C24 Mo4 -65.0(2) . . . . ?
C26 C25 C24 C28 0.5(4) . . . . ?
C4 C3 C7 Mo1 -65.6(2) . . . . ?
C4 C3 C7 C6 -0.3(3) . . . . ?
C31 C29 C32 F7 -76.2(4) . . . . ?
C31 C29 C32 F9 163.2(3) . . . . ?
C31 C29 C32 F8 43.9(3) . . . . ?
C31 C29 C30 F2 -78.7(3) . . . . ?
C31 C29 C30 F1 162.4(3) . . . . ?
C31 C29 C30 F3 41.7(4) . . . . ?
C30 C29 C32 F7 42.6(4) . . . . ?
C30 C29 C32 F9 -78.0(3) . . . . ?
C30 C29 C32 F8 162.7(3) . . . . ?
C30 C29 C31 F4 44.2(4) . . . . ?
C30 C29 C31 F6 -75.4(3) . . . . ?
C30 C29 C31 F5 163.2(3) . . . . ?
C5 C6 C7 Mo1 65.4(2) . . . . ?
C5 C6 C7 C3 -0.3(4) . . . . ?
C36 C33 C35 F14 166.3(2) . . . . ?
C36 C33 C35 F15 -74.0(3) . . . . ?
C36 C33 C35 F13 45.7(3) . . . . ?
C21 C17 C18 Mo3 65.6(2) . . . . ?
C21 C17 C18 C19 0.2(4) . . . . ?
C20 C19 C18 Mo3 -64.1(2) . . . . ?
C20 C19 C18 C17 -0.2(3) . . . . ?
C25 C26 C27 Mo4 64.1(2) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C38 C37 C40 F26 -162.4(2) . . . . ?
C38 C37 C40 F25 77.1(3) . . . . ?
C38 C37 C40 F27 -43.3(3) . . . . ?
C38 C37 C39 F22 -41.8(3) . . . . ?
C38 C37 C39 F24 -160.9(2) . . . . ?
C38 C37 C39 F23 79.8(3) . . . . ?
C27 C26 C25 Mo4 -65.8(2) . . . . ?
C27 C26 C25 C24 -0.2(4) . . . . ?
C27 C28 C24 Mo4 62.6(2) . . . . ?
C27 C28 C24 C25 -0.6(3) . . . . ?
C18 C19 C20 Mo3 62.6(2) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C18 C17 C21 Mo3 -65.2(2) . . . . ?
C18 C17 C21 C20 -0.1(4) . . . . ?
C24 C28 C27 Mo4 -62.0(2) . . . . ?
C24 C28 C27 C26 0.4(3) . . . . ?
C43A C41 C44A F35 45.1(4) . . . . ?
C43A C41 C44A F36 167.9(3) . . . . ?
C43A C41 C44A F34A -73.0(5) . . . . ?
C43A C41 C42A F30A 166.0(5) . . . . ?
C43A C41 C42A F28 -73.3(4) . . . . ?
C43A C41 C42A F29A 45.0(5) . . . . ?
C44A C41 C43A F32 -76.5(4) . . . . ?
C44A C41 C43A F31 160.4(3) . . . . ?
C44A C41 C43A F33A 40.3(5) . . . . ?
C44A C41 C42A F30A 46.2(6) . . . . ?
C44A C41 C42A F28 166.8(3) . . . . ?
C44A C41 C42A F29A -74.8(5) . . . . ?
C42A C41 C43A F32 164.0(3) . . . . ?
C42A C41 C43A F31 41.0(4) . . . . ?
C42A C41 C43A F33A -79.1(4) . . . . ?
C42A C41 C44A F35 164.1(3) . . . . ?
C42A C41 C44A F36 -73.0(4) . . . . ?
C42A C41 C44A F34A 46.0(5) . . . . ?
C43B C41 C44B F32 68.1(10) . . . . ?
C43B C41 C44B F35 -161.7(8) . . . . ?
C43B C41 C44B F33B -43.8(15) . . . . ?
C43B C41 C42B F36 -170.3(9) . . . . ?
C43B C41 C42B F34B 74.9(15) . . . . ?
C43B C41 C42B F35B -44(2) . . . . ?
C44B C41 C43B F31 -39.9(11) . . . . ?
C44B C41 C43B F28 -172.0(9) . . . . ?
C44B C41 C43B F29B 75.2(14) . . . . ?
C44B C41 C42B F36 70.6(11) . . . . ?
C44B C41 C42B F34B -44.1(15) . . . . ?
C44B C41 C42B F35B -163.0(19) . . . . ?
C42B C41 C43B F31 -157.2(9) . . . . ?
C42B C41 C43B F28 70.8(11) . . . . ?
C42B C41 C43B F29B -42.0(14) . . . . ?
C42B C41 C44B F32 -172.2(8) . . . . ?
C42B C41 C44B F35 -42.0(10) . . . . ?
C42B C41 C44B F33B 75.9(14) . . . . ?
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
8.9143 -5.0191 -1.0498 -0.4371 0.1492 0.8870
-0.3197 1.0742 10.4722 -0.8323 0.2958 -0.4689
-8.9149 5.0671 1.6064 0.3919 -0.1332 -0.9103
0.1886 -1.0004 -10.4569 0.8387 -0.2980 0.4558
-7.2772 0.1295 9.0629 -0.2832 -0.4217 -0.8614
-0.1476 5.7362 5.4458 -0.4637 0.7503 -0.4713
0.2183 6.5072 -10.7311 0.8159 0.5619 0.1366
-2.4269 8.0613 -8.7089 0.8070 0.5575 -0.1946
-6.4162 3.0097 -6.2792 0.8863 -0.3104 -0.3437
7.6542 1.8829 -4.6782 -0.1058 0.7678 0.6319
0.3709 7.7287 0.6800 -0.1222 0.9319 -0.3414
0.1735 8.6498 -6.0167 0.4255 0.8939 -0.1408
7.5947 -7.5437 1.7601 -0.5680 -0.1978 0.7989
-1.7460 -7.8177 2.8318 -0.0759 -0.9905 0.1151
-8.0301 0.2065 -0.1197 0.5046 -0.6504 -0.5678
