#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:24:27 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717554.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_7717554
loop_
_publ_author_name
'Patra, Kamaless'
'Brennessel, William W.'
'Matson, Ellen M.'
_publ_section_title
;
 pKₐ of alcohols dictates their reactivity with reduced
 uranium-substituted thiomolybdate clusters.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              966
_journal_page_last               976
_journal_paper_doi               10.1039/d4dt02803a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C46 H63 Cl2 Mo3 O S4 U, 1.5(C7 H8)'
_chemical_formula_sum            'C56.5 H75 Cl2 Mo3 O S4 U'
_chemical_formula_weight         1495.15
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-09-08
_audit_creation_method
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_audit_update_record
;
2024-10-04 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.3244(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.11244(9)
_cell_length_b                   20.41551(16)
_cell_length_c                   24.6678(2)
_cell_measurement_reflns_used    59473
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9930
_cell_measurement_theta_min      2.7800
_cell_volume                     5550.62(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  25.00   0.50    0.47    --  -47.28  64.00 -37.00  176
  2  ω   -119.00 -30.00   0.50    0.47    --  -47.28 -64.00-174.00  178
  3  ω     30.00 119.00   0.50    0.47    --   47.28  64.00 -37.00  178
  4  ω    -24.00  65.00   0.50    0.47    --   47.28 -64.00-174.00  178
  5  ω   -163.00 -74.00   0.50    1.90    --  -91.75 -64.00-174.00  178
  6  ω    -63.00 -19.00   0.50    1.90    --  -91.75  64.00 -37.00   88
  7  ω     96.00 178.00   0.50    1.90    --  113.25  64.00 -37.00  164
  8  ω     42.00  89.00   0.50    1.90    --  113.25 -64.00-174.00   94
  9  ω    -86.00 -13.00   0.50    0.47    --  -47.28 125.00  60.00  146
 10  ω    -86.00 -13.00   0.50    0.47    --  -47.28 125.00  60.00  146
 11  ω    -58.00 -19.00   0.50    1.90    --  -91.75  61.00 150.00   78
 12  ω    -58.00 -19.00   0.50    1.90    --  -91.75  61.00  90.00   78
 13  ω     42.00  84.00   0.50    1.90    --  113.25 -61.00 120.00   84
 14  ω     97.00 178.00   0.50    1.90    --  113.25  61.00  60.00  162
 15  ω     97.00 178.00   0.50    1.90    --  113.25  61.00-120.00  162
 16  ω     42.00 118.00   0.50    1.90    --  113.25 -77.00 120.00  152
 17  ω     42.00  84.00   0.50    1.90    --  113.25 -61.00-120.00   84
 18  ω     42.00 118.00   0.50    1.90    --  113.25 -77.00 -60.00  152
 19  ω     42.00 118.00   0.50    1.90    --  113.25 -77.00 -60.00  152
 20  ω    101.00 178.00   0.50    1.90    --  113.25  30.00   0.00  154
 21  ω     42.00  84.00   0.50    1.90    --  113.25 -61.00  60.00   84
 22  ω     95.00 178.00   0.50    1.90    --  113.25 125.00   0.00  166
 23  ω     42.00 106.00   0.50    1.90    --  113.25 -94.00 -60.00  128
 24  ω     42.00  84.00   0.50    1.90    --  113.25 -61.00 -60.00   84
 25  ω     42.00 106.00   0.50    1.90    --  113.25 -94.00 120.00  128
 26  ω     42.00  84.00   0.50    1.90    --  113.25 -61.00  30.00   84
 27  ω     42.00  84.00   0.50    1.90    --  113.25 -61.00 150.00   84
 28  ω     42.00 118.00   0.50    1.90    --  113.25 -77.00 -30.00  152
 29  ω     42.00  84.00   0.50    1.90    --  113.25 -61.00-150.00   84
 30  ω     42.00  84.00   0.50    1.90    --  113.25 -61.00 -30.00   84
 31  ω   -119.00 -32.00   0.50    0.47    --  -47.28 -57.00  90.00  174
 32  ω   -119.00 -25.00   0.50    0.47    --  -47.28 -77.00  30.00  188
 33  ω     25.00 119.00   0.50    0.47    --   47.28  77.00  30.00  188
 34  ω     32.00 119.00   0.50    0.47    --   47.28  57.00 150.00  174
 35  ω     32.00 119.00   0.50    0.47    --   47.28  57.00 -60.00  174
 36  ω     25.00 119.00   0.50    0.47    --   47.28  77.00-150.00  188
 37  ω    101.00 178.00   0.50    1.90    --  113.25  30.00-150.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1333378000
_diffrn_orient_matrix_UB_12      0.0153808000
_diffrn_orient_matrix_UB_13      -0.0211751000
_diffrn_orient_matrix_UB_21      -0.0008655000
_diffrn_orient_matrix_UB_22      0.0538873000
_diffrn_orient_matrix_UB_23      0.0436145000
_diffrn_orient_matrix_UB_31      0.0414988000
_diffrn_orient_matrix_UB_32      0.0505089000
_diffrn_orient_matrix_UB_33      -0.0401269000
_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  0.0516
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            92991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.174
_diffrn_reflns_theta_min         2.819
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       needle
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.019
_refine_diff_density_max         4.102
_refine_diff_density_min         -2.074
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         11963
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0302P)²+21.9364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11246
_reflns_number_total             11963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02803a2.cif
_cod_data_source_block           matkp26
_cod_depositor_comments
'Adding full bibliography for 7717551--7717554.cif.'
_cod_original_cell_volume        5550.63(8)
_cod_original_formula_sum        'C56.50 H75 Cl2 Mo3 O S4 U'
_cod_database_code               7717554
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.749
_shelx_estimated_absorpt_t_min   0.172
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C54, C56, C58, C60, C55, C57, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C54, C55, C60, C59, C58, C57, C56} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C54, C55, C56, C57, C58, C59, C60}
5. Others
 Fixed Sof: C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C55(0.5) C56(0.5) H56(0.5)
 C57(0.5) H57(0.5) C58(0.5) H58(0.5) C59(0.5) H59(0.5) C60(0.5) H60(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C44(H44), C45(H45), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
6.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C)
;
_olex2_submission_original_sample_id matkp26
_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 2.923
_oxdiff_exptl_absorpt_empirical_full_min 0.774
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
U1 U 0.82291(2) 0.61651(2) 0.33832(2) 0.01557(4) Uani 1 1 d . . . . .
Mo1 Mo 0.88623(3) 0.74975(2) 0.43853(2) 0.01432(6) Uani 1 1 d . . . . .
Mo2 Mo 0.66861(3) 0.75889(2) 0.35891(2) 0.01328(6) Uani 1 1 d . . . . .
Mo3 Mo 0.88306(3) 0.78818(2) 0.32597(2) 0.01413(6) Uani 1 1 d . . . . .
Cl1 Cl 0.83467(10) 0.51853(5) 0.44864(5) 0.0302(2) Uani 1 1 d . . . . .
Cl2 Cl 0.41949(9) 0.50628(5) 0.31029(4) 0.0270(2) Uani 1 1 d . . . . .
S1 S 0.72697(8) 0.67273(4) 0.42169(4) 0.01579(17) Uani 1 1 d . . . . .
S2 S 1.00243(8) 0.70277(4) 0.37362(4) 0.01565(17) Uani 1 1 d . . . . .
S3 S 0.73517(8) 0.71493(4) 0.27575(4) 0.01751(17) Uani 1 1 d . . . . .
S4 S 0.79832(8) 0.84243(4) 0.39521(4) 0.01531(17) Uani 1 1 d . . . . .
O1 O 0.6690(3) 0.54927(14) 0.34898(12) 0.0210(6) Uani 1 1 d . . . . .
C1 C 0.8933(4) 0.4922(2) 0.30804(18) 0.0235(9) Uani 1 1 d . . . . .
C2 C 1.0032(4) 0.5283(2) 0.32218(18) 0.0219(8) Uani 1 1 d . . . . .
C3 C 1.0107(4) 0.5762(2) 0.28110(17) 0.0213(8) Uani 1 1 d . . . . .
C4 C 0.9052(4) 0.5708(2) 0.24231(17) 0.0228(8) Uani 1 1 d . . . . .
C5 C 0.8328(4) 0.5198(2) 0.25962(18) 0.0226(8) Uani 1 1 d . . . . .
C6 C 0.8548(5) 0.4307(2) 0.3337(2) 0.0306(10) Uani 1 1 d . . . . .
H6A H 0.901872 0.425096 0.369750 0.046 Uiso 1 1 calc R U . . .
H6B H 0.868974 0.393185 0.310457 0.046 Uiso 1 1 calc R U . . .
H6C H 0.768284 0.433294 0.337581 0.046 Uiso 1 1 calc R U . . .
C7 C 1.0987(4) 0.5155(2) 0.3700(2) 0.0309(10) Uani 1 1 d . . . . .
H7A H 1.125816 0.557238 0.387085 0.046 Uiso 1 1 calc R U . . .
H7B H 1.167874 0.493103 0.357279 0.046 Uiso 1 1 calc R U . . .
H7C H 1.064674 0.487954 0.396788 0.046 Uiso 1 1 calc R U . . .
C8 C 1.1216(4) 0.6169(2) 0.2759(2) 0.0278(9) Uani 1 1 d . . . . .
H8A H 1.105186 0.662756 0.284316 0.042 Uiso 1 1 calc R U . . .
H8B H 1.142017 0.613757 0.238541 0.042 Uiso 1 1 calc R U . . .
H8C H 1.189734 0.600826 0.301611 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8811(5) 0.6051(2) 0.18801(18) 0.0292(10) Uani 1 1 d . . . . .
H9A H 0.822012 0.640296 0.190347 0.044 Uiso 1 1 calc R U . . .
H9B H 0.848659 0.573638 0.159882 0.044 Uiso 1 1 calc R U . . .
H9C H 0.956930 0.623693 0.178447 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7159(4) 0.4950(3) 0.2294(2) 0.0330(10) Uani 1 1 d . . . . .
H10A H 0.657354 0.487509 0.255252 0.050 Uiso 1 1 calc R U . . .
H10B H 0.730811 0.453815 0.210953 0.050 Uiso 1 1 calc R U . . .
H10C H 0.683310 0.527529 0.202178 0.050 Uiso 1 1 calc R U . . .
C11 C 1.0644(4) 0.7712(2) 0.49738(17) 0.0227(8) Uani 1 1 d . . . . .
C12 C 1.0262(4) 0.7060(2) 0.50794(17) 0.0236(9) Uani 1 1 d . . . . .
C13 C 0.9145(4) 0.7103(2) 0.52921(17) 0.0270(9) Uani 1 1 d . . . . .
C14 C 0.8806(4) 0.7768(2) 0.53081(17) 0.0253(9) Uani 1 1 d . . . . .
C15 C 0.9744(4) 0.8151(2) 0.51157(17) 0.0229(8) Uani 1 1 d . . . . .
C16 C 1.1847(4) 0.7880(3) 0.4796(2) 0.0317(10) Uani 1 1 d . . . . .
H16A H 1.196488 0.762279 0.447125 0.048 Uiso 1 1 calc R U . . .
H16B H 1.249633 0.778027 0.509127 0.048 Uiso 1 1 calc R U . . .
H16C H 1.186572 0.834806 0.470767 0.048 Uiso 1 1 calc R U . . .
C17 C 1.0994(5) 0.6450(2) 0.5027(2) 0.0354(11) Uani 1 1 d . . . . .
H17A H 1.044684 0.607426 0.495683 0.053 Uiso 1 1 calc R U . . .
H17B H 1.153798 0.637717 0.536641 0.053 Uiso 1 1 calc R U . . .
H17C H 1.147437 0.649998 0.472264 0.053 Uiso 1 1 calc R U . . .
C18 C 0.8475(6) 0.6542(3) 0.5513(2) 0.0426(13) Uani 1 1 d . . . . .
H18A H 0.760345 0.663562 0.546454 0.064 Uiso 1 1 calc R U . . .
H18B H 0.876016 0.648412 0.590253 0.064 Uiso 1 1 calc R U . . .
H18C H 0.862682 0.613968 0.531515 0.064 Uiso 1 1 calc R U . . .
C19 C 0.7748(5) 0.8043(4) 0.5555(2) 0.0463(15) Uani 1 1 d . . . . .
H19A H 0.749666 0.845808 0.537487 0.069 Uiso 1 1 calc R U . . .
H19B H 0.798519 0.812006 0.594604 0.069 Uiso 1 1 calc R U . . .
H19C H 0.707194 0.773202 0.550470 0.069 Uiso 1 1 calc R U . . .
C20 C 0.9830(5) 0.8884(2) 0.5139(2) 0.0353(11) Uani 1 1 d . . . . .
H20A H 1.046441 0.903197 0.492495 0.053 Uiso 1 1 calc R U . . .
H20B H 1.003113 0.902466 0.551923 0.053 Uiso 1 1 calc R U . . .
H20C H 0.905024 0.907518 0.498640 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4958(3) 0.80373(18) 0.30899(16) 0.0168(7) Uani 1 1 d . . . . .
C22 C 0.5137(3) 0.8360(2) 0.36029(17) 0.0196(8) Uani 1 1 d . . . . .
C23 C 0.4996(3) 0.7890(2) 0.40183(16) 0.0198(8) Uani 1 1 d . . . . .
C24 C 0.4676(3) 0.7283(2) 0.37600(16) 0.0185(8) Uani 1 1 d . . . . .
C25 C 0.4691(3) 0.73623(19) 0.31902(16) 0.0165(7) Uani 1 1 d . . . . .
C26 C 0.4916(4) 0.8340(2) 0.25334(18) 0.0265(9) Uani 1 1 d . . . . .
H26A H 0.529327 0.877470 0.256665 0.040 Uiso 1 1 calc R U . . .
H26B H 0.406986 0.838217 0.236778 0.040 Uiso 1 1 calc R U . . .
H26C H 0.535769 0.806169 0.230234 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5278(4) 0.9087(2) 0.3690(2) 0.0290(10) Uani 1 1 d . . . . .
H27A H 0.581752 0.916995 0.402907 0.043 Uiso 1 1 calc R U . . .
H27B H 0.448163 0.928266 0.371591 0.043 Uiso 1 1 calc R U . . .
H27C H 0.562498 0.928181 0.338169 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5023(4) 0.8041(3) 0.46143(19) 0.0324(11) Uani 1 1 d . . . . .
H28A H 0.523633 0.764393 0.482891 0.049 Uiso 1 1 calc R U . . .
H28B H 0.422138 0.819465 0.468410 0.049 Uiso 1 1 calc R U . . .
H28C H 0.562773 0.838181 0.471964 0.049 Uiso 1 1 calc R U . . .
C29 C 0.4285(4) 0.6676(2) 0.40277(19) 0.0261(9) Uani 1 1 d . . . . .
H29A H 0.454158 0.629046 0.383582 0.039 Uiso 1 1 calc R U . . .
H29B H 0.339914 0.667507 0.401311 0.039 Uiso 1 1 calc R U . . .
H29C H 0.465619 0.666527 0.440988 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4344(4) 0.6859(2) 0.27561(18) 0.0239(8) Uani 1 1 d . . . . .
H30A H 0.472415 0.696679 0.243018 0.036 Uiso 1 1 calc R U . . .
H30B H 0.345971 0.685479 0.266269 0.036 Uiso 1 1 calc R U . . .
H30C H 0.461991 0.642624 0.289171 0.036 Uiso 1 1 calc R U . . .
C31 C 0.9837(4) 0.8095(2) 0.24833(17) 0.0212(8) Uani 1 1 d . . . . .
C32 C 1.0689(4) 0.8271(2) 0.29388(18) 0.0221(8) Uani 1 1 d . . . . .
C33 C 1.0171(4) 0.8787(2) 0.32233(18) 0.0243(9) Uani 1 1 d . . . . .
C34 C 0.9028(4) 0.8954(2) 0.29248(17) 0.0212(8) Uani 1 1 d . . . . .
C35 C 0.8819(4) 0.8527(2) 0.24728(16) 0.0194(8) Uani 1 1 d . . . . .
C36 C 1.0038(5) 0.7658(2) 0.2015(2) 0.0339(11) Uani 1 1 d . . . . .
H36A H 1.076023 0.738766 0.211732 0.051 Uiso 1 1 calc R U . . .
H36B H 1.015471 0.792573 0.169605 0.051 Uiso 1 1 calc R U . . .
H36C H 0.932970 0.737358 0.192468 0.051 Uiso 1 1 calc R U . . .
C37 C 1.1936(4) 0.7998(2) 0.3077(2) 0.0349(11) Uani 1 1 d . . . . .
H37A H 1.198571 0.775919 0.342433 0.052 Uiso 1 1 calc R U . . .
H37B H 1.252715 0.835619 0.311157 0.052 Uiso 1 1 calc R U . . .
H37C H 1.211348 0.769829 0.278739 0.052 Uiso 1 1 calc R U . . .
C38 C 1.0803(5) 0.9175(3) 0.3694(2) 0.0374(12) Uani 1 1 d . . . . .
H38A H 1.022429 0.928139 0.394941 0.056 Uiso 1 1 calc R U . . .
H38B H 1.112637 0.958016 0.355705 0.056 Uiso 1 1 calc R U . . .
H38C H 1.146994 0.891460 0.388322 0.056 Uiso 1 1 calc R U . . .
C39 C 0.8291(5) 0.9542(2) 0.3027(2) 0.0311(10) Uani 1 1 d . . . . .
H39A H 0.743578 0.945828 0.289382 0.047 Uiso 1 1 calc R U . . .
H39B H 0.857580 0.991954 0.283400 0.047 Uiso 1 1 calc R U . . .
H39C H 0.837773 0.963303 0.341997 0.047 Uiso 1 1 calc R U . . .
C40 C 0.7795(4) 0.8558(2) 0.20127(18) 0.0283(9) Uani 1 1 d . . . . .
H40A H 0.750267 0.811420 0.191991 0.043 Uiso 1 1 calc R U . . .
H40B H 0.808193 0.876031 0.169250 0.043 Uiso 1 1 calc R U . . .
H40C H 0.713126 0.882055 0.212572 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6211(4) 0.51198(19) 0.38417(17) 0.0205(8) Uani 1 1 d . . . . .
C42 C 0.6837(4) 0.4931(2) 0.43467(18) 0.0244(9) Uani 1 1 d . . . . .
C43 C 0.6332(5) 0.4552(2) 0.47201(19) 0.0299(10) Uani 1 1 d . . . . .
H43 H 0.678973 0.444361 0.506019 0.036 Uiso 1 1 calc R U . . .
C44 C 0.5149(5) 0.4327(2) 0.4597(2) 0.0339(11) Uani 1 1 d . . . . .
H44 H 0.478946 0.406926 0.485325 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4496(4) 0.4484(2) 0.4094(2) 0.0287(9) Uani 1 1 d . . . . .
H45 H 0.369152 0.432601 0.400206 0.034 Uiso 1 1 calc R U . . .
C46 C 0.5026(4) 0.4871(2) 0.37301(18) 0.0217(8) Uani 1 1 d . . . . .
C47 C 0.3740(7) 0.5861(3) 0.1567(3) 0.0545(16) Uani 1 1 d . . . . .
H47A H 0.451620 0.566216 0.150898 0.082 Uiso 1 1 calc R U . . .
H47B H 0.307488 0.562080 0.135562 0.082 Uiso 1 1 calc R U . . .
H47C H 0.364514 0.584289 0.195597 0.082 Uiso 1 1 calc R U . . .
C48 C 0.3716(5) 0.6562(3) 0.13825(19) 0.0371(11) Uani 1 1 d . . . . .
C49 C 0.4768(5) 0.6886(3) 0.1291(2) 0.0376(11) Uani 1 1 d . . . . .
H49 H 0.551724 0.665628 0.132811 0.045 Uiso 1 1 calc R U . . .
C50 C 0.4737(5) 0.7542(3) 0.1145(2) 0.0362(11) Uani 1 1 d . . . . .
H50 H 0.546286 0.775386 0.107418 0.043 Uiso 1 1 calc R U . . .
C51 C 0.3664(5) 0.7894(3) 0.1100(2) 0.0359(11) Uani 1 1 d . . . . .
H51 H 0.364829 0.834595 0.100829 0.043 Uiso 1 1 calc R U . . .
C52 C 0.2616(5) 0.7572(3) 0.1192(2) 0.0396(12) Uani 1 1 d . . . . .
H52 H 0.187125 0.780559 0.116331 0.048 Uiso 1 1 calc R U . . .
C53 C 0.2639(5) 0.6914(3) 0.1325(2) 0.0385(12) Uani 1 1 d . . . . .
H53 H 0.190449 0.669883 0.137831 0.046 Uiso 1 1 calc R U . . .
C54 C 0.315(3) 0.989(2) 0.4810(17) 0.070(10) Uani 0.5 1 d D . P A -1
H54A H 0.273878 1.004717 0.511259 0.105 Uiso 0.5 1 calc R U P A -1
H54B H 0.295791 0.942478 0.474312 0.105 Uiso 0.5 1 calc R U P A -1
H54C H 0.287787 1.014223 0.447962 0.105 Uiso 0.5 1 calc R U P A -1
C55 C 0.4474(9) 0.9966(5) 0.4951(4) 0.0346(19) Uani 0.5 1 d D . P A -1
C56 C 0.5139(18) 1.0420(13) 0.4695(12) 0.037(4) Uani 0.5 1 d D . P A -1
H56 H 0.473104 1.067823 0.440786 0.045 Uiso 0.5 1 calc R U P A -1
C57 C 0.6343(11) 1.0511(6) 0.4836(5) 0.046(2) Uani 0.5 1 d D . P A -1
H57 H 0.675646 1.083821 0.465771 0.055 Uiso 0.5 1 calc R U P A -1
C58 C 0.698(3) 1.0127(17) 0.5244(15) 0.051(6) Uani 0.5 1 d D . P A -1
H58 H 0.782920 1.018416 0.534710 0.061 Uiso 0.5 1 calc R U P A -1
C59 C 0.6331(11) 0.9657(6) 0.5494(5) 0.047(2) Uani 0.5 1 d D . P A -1
H59 H 0.673563 0.939496 0.577888 0.057 Uiso 0.5 1 calc R U P A -1
C60 C 0.5134(18) 0.9568(15) 0.5337(12) 0.039(4) Uani 0.5 1 d D U P A -1
H60 H 0.472881 0.922101 0.549663 0.047 Uiso 0.5 1 calc R U P A -1
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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -11 -9 0.0093
0 11 9 0.0093
0 9 -11 0.0041
1 -9 11 0.0147
-7 -1 2 0.0987
7 0 -2 0.0661
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
S1 U1 S2 79.93(3) . . ?
S1 U1 C1 138.21(9) . . ?
S1 U1 C2 138.94(9) . . ?
S1 U1 C3 155.18(9) . . ?
S1 U1 C4 172.15(9) . . ?
S1 U1 C5 152.99(9) . . ?
S2 U1 C1 117.14(9) . . ?
S2 U1 C2 87.27(9) . . ?
S2 U1 C3 77.72(9) . . ?
S2 U1 C4 100.41(9) . . ?
S2 U1 C5 126.21(9) . . ?
S3 U1 S1 88.25(3) . . ?
S3 U1 S2 84.01(3) . . ?
S3 U1 C1 129.15(10) . . ?
S3 U1 C2 129.21(9) . . ?
S3 U1 C3 99.96(9) . . ?
S3 U1 C4 84.00(9) . . ?
S3 U1 C5 100.17(10) . . ?
O1 U1 S1 77.78(8) . . ?
O1 U1 S2 154.33(8) . . ?
O1 U1 S3 107.74(8) . . ?
O1 U1 C1 73.57(11) . . ?
O1 U1 C2 101.35(11) . . ?
O1 U1 C3 120.79(11) . . ?
O1 U1 C4 103.42(11) . . ?
O1 U1 C5 75.21(11) . . ?
C1 U1 C3 48.83(12) . . ?
C1 U1 C4 48.53(12) . . ?
C2 U1 C1 29.91(12) . . ?
C2 U1 C3 29.61(12) . . ?
C2 U1 C4 48.73(13) . . ?
C2 U1 C5 48.86(13) . . ?
C3 U1 C4 29.41(12) . . ?
C5 U1 C1 29.37(13) . . ?
C5 U1 C3 48.59(12) . . ?
C5 U1 C4 29.37(12) . . ?
S1 Mo1 S2 94.12(3) . . ?
S4 Mo1 S1 101.49(3) . . ?
S4 Mo1 S2 104.50(3) . . ?
S4 Mo1 C11 113.90(11) . . ?
S4 Mo1 C12 148.02(11) . . ?
S4 Mo1 C13 135.26(12) . . ?
S4 Mo1 C14 101.11(12) . . ?
S4 Mo1 C15 89.99(11) . . ?
C11 Mo1 S1 141.98(11) . . ?
C11 Mo1 S2 90.24(11) . . ?
C11 Mo1 C13 58.44(15) . . ?
C11 Mo1 C14 58.71(15) . . ?
C11 Mo1 C15 35.21(15) . . ?
C12 Mo1 S1 106.72(11) . . ?
C12 Mo1 S2 88.36(11) . . ?
C12 Mo1 C11 35.60(15) . . ?
C12 Mo1 C13 34.94(16) . . ?
C12 Mo1 C14 58.53(15) . . ?
C12 Mo1 C15 58.87(15) . . ?
C13 Mo1 S1 86.89(11) . . ?
C13 Mo1 S2 118.78(12) . . ?
C14 Mo1 S1 102.39(11) . . ?
C14 Mo1 S2 145.96(11) . . ?
C14 Mo1 C13 34.83(16) . . ?
C14 Mo1 C15 35.45(15) . . ?
C15 Mo1 S1 137.82(11) . . ?
C15 Mo1 S2 122.30(11) . . ?
C15 Mo1 C13 58.40(15) . . ?
S1 Mo2 S3 100.88(3) . . ?
S1 Mo2 C24 82.89(10) . . ?
S4 Mo2 S1 100.76(3) . . ?
S4 Mo2 S3 110.64(3) . . ?
S4 Mo2 C23 97.23(10) . . ?
S4 Mo2 C24 131.54(10) . . ?
S4 Mo2 C25 143.69(9) . . ?
C21 Mo2 S1 140.52(10) . . ?
C21 Mo2 S3 91.03(10) . . ?
C21 Mo2 S4 110.00(10) . . ?
C21 Mo2 C22 35.37(14) . . ?
C21 Mo2 C23 58.94(14) . . ?
C21 Mo2 C24 58.30(13) . . ?
C21 Mo2 C25 35.72(13) . . ?
C22 Mo2 S1 129.00(11) . . ?
C22 Mo2 S3 124.28(11) . . ?
C22 Mo2 S4 85.53(10) . . ?
C22 Mo2 C23 35.45(14) . . ?
C22 Mo2 C24 58.05(14) . . ?
C22 Mo2 C25 58.82(13) . . ?
C23 Mo2 S1 93.85(10) . . ?
C23 Mo2 S3 145.07(10) . . ?
C23 Mo2 C24 34.63(14) . . ?
C23 Mo2 C25 58.40(14) . . ?
C24 Mo2 S3 116.06(10) . . ?
C25 Mo2 S1 106.92(10) . . ?
C25 Mo2 S3 86.93(10) . . ?
C25 Mo2 C24 34.61(13) . . ?
S2 Mo3 S3 95.60(3) . . ?
S2 Mo3 C32 87.57(10) . . ?
S4 Mo3 S2 103.62(3) . . ?
S4 Mo3 S3 110.74(3) . . ?
S4 Mo3 C31 141.07(10) . . ?
S4 Mo3 C32 121.40(11) . . ?
S4 Mo3 C33 88.39(11) . . ?
S4 Mo3 C34 83.11(10) . . ?
S4 Mo3 C35 112.30(10) . . ?
C31 Mo3 S2 103.87(10) . . ?
C31 Mo3 S3 93.39(11) . . ?
C31 Mo3 C32 34.27(15) . . ?
C31 Mo3 C33 57.79(15) . . ?
C32 Mo3 S3 125.36(11) . . ?
C33 Mo3 S2 105.81(11) . . ?
C33 Mo3 S3 147.16(11) . . ?
C33 Mo3 C32 34.44(15) . . ?
C34 Mo3 S2 140.68(11) . . ?
C34 Mo3 S3 118.52(11) . . ?
C34 Mo3 C31 58.25(14) . . ?
C34 Mo3 C32 57.56(14) . . ?
C34 Mo3 C33 34.99(15) . . ?
C35 Mo3 S2 139.15(10) . . ?
C35 Mo3 S3 89.53(11) . . ?
C35 Mo3 C31 35.28(14) . . ?
C35 Mo3 C32 57.54(14) . . ?
C35 Mo3 C33 58.02(15) . . ?
C35 Mo3 C34 34.91(15) . . ?
Mo1 S1 U1 93.29(3) . . ?
Mo1 S1 Mo2 76.02(3) . . ?
Mo2 S1 U1 85.39(3) . . ?
Mo1 S2 U1 92.15(3) . . ?
Mo1 S2 Mo3 73.99(3) . . ?
Mo3 S2 U1 88.66(3) . . ?
Mo2 S3 U1 85.27(3) . . ?
Mo2 S3 Mo3 66.69(3) . . ?
Mo3 S3 U1 89.71(3) . . ?
Mo1 S4 Mo2 77.57(3) . . ?
Mo1 S4 Mo3 76.41(3) . . ?
Mo3 S4 Mo2 70.11(3) . . ?
C41 O1 U1 144.3(3) . . ?
C2 C1 U1 74.0(2) . . ?
C2 C1 C6 127.8(4) . . ?
C5 C1 U1 75.1(2) . . ?
C5 C1 C2 107.5(4) . . ?
C5 C1 C6 124.2(4) . . ?
C6 C1 U1 123.2(3) . . ?
C1 C2 U1 76.1(2) . . ?
C1 C2 C7 126.6(4) . . ?
C3 C2 U1 76.3(2) . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 C7 125.4(4) . . ?
C7 C2 U1 116.9(3) . . ?
C2 C3 U1 74.1(2) . . ?
C2 C3 C4 108.0(4) . . ?
C2 C3 C8 124.4(4) . . ?
C4 C3 U1 75.9(2) . . ?
C4 C3 C8 126.9(4) . . ?
C8 C3 U1 123.6(3) . . ?
C3 C4 U1 74.7(2) . . ?
C3 C4 C9 127.0(4) . . ?
C5 C4 U1 74.4(2) . . ?
C5 C4 C3 107.8(4) . . ?
C5 C4 C9 124.5(4) . . ?
C9 C4 U1 123.8(3) . . ?
C1 C5 U1 75.5(2) . . ?
C1 C5 C4 108.7(4) . . ?
C1 C5 C10 125.1(4) . . ?
C4 C5 U1 76.2(2) . . ?
C4 C5 C10 126.0(4) . . ?
C10 C5 U1 118.5(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Mo1 72.1(2) . . ?
C12 C11 C16 124.3(4) . . ?
C15 C11 Mo1 72.8(2) . . ?
C15 C11 C12 108.0(4) . . ?
C15 C11 C16 127.5(4) . . ?
C16 C11 Mo1 125.2(3) . . ?
C11 C12 Mo1 72.3(2) . . ?
C11 C12 C17 125.4(4) . . ?
C13 C12 Mo1 73.4(2) . . ?
C13 C12 C11 107.8(4) . . ?
C13 C12 C17 126.6(4) . . ?
C17 C12 Mo1 124.8(3) . . ?
C12 C13 Mo1 71.7(2) . . ?
C12 C13 C18 125.9(5) . . ?
C14 C13 Mo1 72.2(2) . . ?
C14 C13 C12 108.7(4) . . ?
C14 C13 C18 125.2(5) . . ?
C18 C13 Mo1 126.2(3) . . ?
C13 C14 Mo1 73.0(2) . . ?
C13 C14 C15 108.0(4) . . ?
C13 C14 C19 126.7(5) . . ?
C15 C14 Mo1 72.4(2) . . ?
C15 C14 C19 124.8(5) . . ?
C19 C14 Mo1 126.8(3) . . ?
C11 C15 Mo1 72.0(2) . . ?
C11 C15 C14 107.5(4) . . ?
C11 C15 C20 126.6(4) . . ?
C14 C15 Mo1 72.2(2) . . ?
C14 C15 C20 125.4(4) . . ?
C20 C15 Mo1 127.8(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Mo2 72.5(2) . . ?
C22 C21 C25 107.5(3) . . ?
C22 C21 C26 127.5(4) . . ?
C25 C21 Mo2 73.0(2) . . ?
C25 C21 C26 124.7(4) . . ?
C26 C21 Mo2 124.9(3) . . ?
C21 C22 Mo2 72.2(2) . . ?
C21 C22 C23 108.2(3) . . ?
C21 C22 C27 125.9(4) . . ?
C23 C22 Mo2 72.9(2) . . ?
C23 C22 C27 125.4(4) . . ?
C27 C22 Mo2 127.1(3) . . ?
C22 C23 Mo2 71.7(2) . . ?
C22 C23 C28 125.1(4) . . ?
C24 C23 Mo2 74.8(2) . . ?
C24 C23 C22 108.0(4) . . ?
C24 C23 C28 126.4(4) . . ?
C28 C23 Mo2 125.3(3) . . ?
C23 C24 Mo2 70.6(2) . . ?
C23 C24 C29 126.6(4) . . ?
C25 C24 Mo2 70.6(2) . . ?
C25 C24 C23 108.2(3) . . ?
C25 C24 C29 125.0(4) . . ?
C29 C24 Mo2 128.4(3) . . ?
C21 C25 Mo2 71.3(2) . . ?
C21 C25 C30 125.1(4) . . ?
C24 C25 Mo2 74.8(2) . . ?
C24 C25 C21 108.0(3) . . ?
C24 C25 C30 126.6(4) . . ?
C30 C25 Mo2 125.2(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Mo3 75.1(2) . . ?
C32 C31 C35 107.7(4) . . ?
C32 C31 C36 127.6(4) . . ?
C35 C31 Mo3 71.1(2) . . ?
C35 C31 C36 123.2(4) . . ?
C36 C31 Mo3 130.0(3) . . ?
C31 C32 Mo3 70.6(2) . . ?
C31 C32 C33 107.8(4) . . ?
C31 C32 C37 126.4(4) . . ?
C33 C32 Mo3 70.7(2) . . ?
C33 C32 C37 125.7(4) . . ?
C37 C32 Mo3 127.2(3) . . ?
C32 C33 Mo3 74.9(2) . . ?
C32 C33 C38 126.2(4) . . ?
C34 C33 Mo3 71.6(2) . . ?
C34 C33 C32 108.1(4) . . ?
C34 C33 C38 124.9(4) . . ?
C38 C33 Mo3 127.7(3) . . ?
C33 C34 Mo3 73.4(2) . . ?
C33 C34 C39 125.2(4) . . ?
C35 C34 Mo3 72.0(2) . . ?
C35 C34 C33 107.9(4) . . ?
C35 C34 C39 126.3(4) . . ?
C39 C34 Mo3 127.6(3) . . ?
C31 C35 Mo3 73.7(2) . . ?
C31 C35 C40 124.1(4) . . ?
C34 C35 Mo3 73.1(2) . . ?
C34 C35 C31 108.4(4) . . ?
C34 C35 C40 127.1(4) . . ?
C40 C35 Mo3 124.9(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C42 123.2(4) . . ?
O1 C41 C46 121.8(4) . . ?
C42 C41 C46 114.9(4) . . ?
C41 C42 Cl1 116.7(3) . . ?
C43 C42 Cl1 119.9(4) . . ?
C43 C42 C41 123.4(4) . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(4) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.5(4) . . ?
C46 C45 H45 120.3 . . ?
C41 C46 Cl2 118.0(3) . . ?
C45 C46 Cl2 118.9(3) . . ?
C45 C46 C41 123.1(4) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C49 C48 C47 121.5(6) . . ?
C49 C48 C53 118.0(5) . . ?
C53 C48 C47 120.4(5) . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.7(5) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 120.9(5) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.8 . . ?
C52 C51 C50 118.5(5) . . ?
C52 C51 H51 120.8 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.8(5) . . ?
C53 C52 H52 119.6 . . ?
C48 C53 H53 119.4 . . ?
C52 C53 C48 121.1(5) . . ?
C52 C53 H53 119.4 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C56 C55 C54 122.5(13) . . ?
C56 C55 C60 116.0(15) . . ?
C60 C55 C54 121.5(13) . . ?
C55 C56 H56 118.6 . . ?
C57 C56 C55 122.8(13) . . ?
C57 C56 H56 118.6 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.3(16) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 121.3 . . ?
C59 C58 C57 117(3) . . ?
C59 C58 H58 121.3 . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.1(16) . . ?
C60 C59 H59 119.5 . . ?
C55 C60 H60 118.9 . . ?
C59 C60 C55 122.1(14) . . ?
C59 C60 H60 118.9 . . ?
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
U1 S1 2.6912(9) . ?
U1 S2 2.7195(9) . ?
U1 S3 2.6430(9) . ?
U1 O1 2.235(3) . ?
U1 C1 2.786(4) . ?
U1 C2 2.759(4) . ?
U1 C3 2.789(4) . ?
U1 C4 2.805(4) . ?
U1 C5 2.781(4) . ?
Mo1 S1 2.3642(9) . ?
Mo1 S2 2.3830(9) . ?
Mo1 S4 2.3261(9) . ?
Mo1 C11 2.342(4) . ?
Mo1 C12 2.339(4) . ?
Mo1 C13 2.360(4) . ?
Mo1 C14 2.351(4) . ?
Mo1 C15 2.353(4) . ?
Mo2 S1 2.3784(9) . ?
Mo2 S3 2.4388(9) . ?
Mo2 S4 2.3365(9) . ?
Mo2 C21 2.332(4) . ?
Mo2 C22 2.336(4) . ?
Mo2 C23 2.352(4) . ?
Mo2 C24 2.408(4) . ?
Mo2 C25 2.354(4) . ?
Mo3 S2 2.4049(9) . ?
Mo3 S3 2.4398(10) . ?
Mo3 S4 2.3326(9) . ?
Mo3 C31 2.378(4) . ?
Mo3 C32 2.437(4) . ?
Mo3 C33 2.383(4) . ?
Mo3 C34 2.359(4) . ?
Mo3 C35 2.344(4) . ?
Cl1 C42 1.747(5) . ?
Cl2 C46 1.742(4) . ?
O1 C41 1.317(5) . ?
C1 C2 1.431(6) . ?
C1 C5 1.411(6) . ?
C1 C6 1.493(6) . ?
C2 C3 1.418(6) . ?
C2 C7 1.506(6) . ?
C3 C4 1.420(6) . ?
C3 C8 1.505(6) . ?
C4 C5 1.416(6) . ?
C4 C9 1.505(6) . ?
C5 C10 1.500(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.431(6) . ?
C11 C15 1.420(6) . ?
C11 C16 1.500(6) . ?
C12 C13 1.411(6) . ?
C12 C17 1.502(6) . ?
C13 C14 1.410(7) . ?
C13 C18 1.506(6) . ?
C14 C15 1.432(6) . ?
C14 C19 1.501(6) . ?
C15 C20 1.500(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.418(6) . ?
C21 C25 1.438(5) . ?
C21 C26 1.501(6) . ?
C22 C23 1.428(6) . ?
C22 C27 1.505(6) . ?
C23 C24 1.418(6) . ?
C23 C28 1.499(6) . ?
C24 C25 1.417(5) . ?
C24 C29 1.494(6) . ?
C25 C30 1.499(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.420(6) . ?
C31 C35 1.432(6) . ?
C31 C36 1.500(6) . ?
C32 C33 1.428(6) . ?
C32 C37 1.492(6) . ?
C33 C34 1.426(6) . ?
C33 C38 1.503(6) . ?
C34 C35 1.411(6) . ?
C34 C39 1.492(6) . ?
C35 C40 1.503(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.401(6) . ?
C41 C46 1.405(6) . ?
C42 C43 1.378(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.500(8) . ?
C48 C49 1.387(8) . ?
C48 C53 1.388(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(8) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.48(4) . ?
C55 C56 1.387(15) . ?
C55 C60 1.389(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.35(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.40(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.39(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.35(2) . ?
C60 H60 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C41 C42 -14.1(7) . . . . ?
U1 O1 C41 C46 167.0(3) . . . . ?
U1 C1 C2 C3 -70.4(3) . . . . ?
U1 C1 C2 C7 113.4(4) . . . . ?
U1 C1 C5 C4 69.7(3) . . . . ?
U1 C1 C5 C10 -114.9(4) . . . . ?
U1 C2 C3 C4 -69.0(3) . . . . ?
U1 C2 C3 C8 120.1(4) . . . . ?
U1 C3 C4 C5 -67.6(3) . . . . ?
U1 C3 C4 C9 121.1(4) . . . . ?
U1 C4 C5 C1 -69.2(3) . . . . ?
U1 C4 C5 C10 115.5(4) . . . . ?
Mo1 C11 C12 C13 -65.3(3) . . . . ?
Mo1 C11 C12 C17 120.5(4) . . . . ?
Mo1 C11 C15 C14 63.9(3) . . . . ?
Mo1 C11 C15 C20 -124.1(4) . . . . ?
Mo1 C12 C13 C14 -63.1(3) . . . . ?
Mo1 C12 C13 C18 121.9(4) . . . . ?
Mo1 C13 C14 C15 -64.4(3) . . . . ?
Mo1 C13 C14 C19 123.6(4) . . . . ?
Mo1 C14 C15 C11 -63.7(3) . . . . ?
Mo1 C14 C15 C20 124.1(4) . . . . ?
Mo2 C21 C22 C23 -64.5(3) . . . . ?
Mo2 C21 C22 C27 123.4(4) . . . . ?
Mo2 C21 C25 C24 66.3(3) . . . . ?
Mo2 C21 C25 C30 -120.4(4) . . . . ?
Mo2 C22 C23 C24 -66.5(3) . . . . ?
Mo2 C22 C23 C28 120.7(4) . . . . ?
Mo2 C23 C24 C25 -60.9(3) . . . . ?
Mo2 C23 C24 C29 124.0(4) . . . . ?
Mo2 C24 C25 C21 -64.1(2) . . . . ?
Mo2 C24 C25 C30 122.8(4) . . . . ?
Mo3 C31 C32 C33 -61.2(3) . . . . ?
Mo3 C31 C32 C37 122.4(4) . . . . ?
Mo3 C31 C35 C34 65.4(3) . . . . ?
Mo3 C31 C35 C40 -121.5(4) . . . . ?
Mo3 C32 C33 C34 -64.4(3) . . . . ?
Mo3 C32 C33 C38 125.9(4) . . . . ?
Mo3 C33 C34 C35 -64.2(3) . . . . ?
Mo3 C33 C34 C39 124.6(4) . . . . ?
Mo3 C34 C35 C31 -65.7(3) . . . . ?
Mo3 C34 C35 C40 121.4(4) . . . . ?
Cl1 C42 C43 C44 -177.2(4) . . . . ?
O1 C41 C42 Cl1 -2.8(5) . . . . ?
O1 C41 C42 C43 178.7(4) . . . . ?
O1 C41 C46 Cl2 0.7(5) . . . . ?
O1 C41 C46 C45 -179.3(4) . . . . ?
C1 C2 C3 U1 70.2(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C8 -169.7(4) . . . . ?
C2 C1 C5 U1 -67.5(3) . . . . ?
C2 C1 C5 C4 2.2(5) . . . . ?
C2 C1 C5 C10 177.5(4) . . . . ?
C2 C3 C4 U1 67.7(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C4 C9 -171.2(4) . . . . ?
C3 C4 C5 U1 67.8(3) . . . . ?
C3 C4 C5 C1 -1.4(5) . . . . ?
C3 C4 C5 C10 -176.8(4) . . . . ?
C5 C1 C2 U1 68.3(3) . . . . ?
C5 C1 C2 C3 -2.1(4) . . . . ?
C5 C1 C2 C7 -178.4(4) . . . . ?
C6 C1 C2 U1 -119.9(4) . . . . ?
C6 C1 C2 C3 169.7(4) . . . . ?
C6 C1 C2 C7 -6.5(7) . . . . ?
C6 C1 C5 U1 120.3(4) . . . . ?
C6 C1 C5 C4 -170.0(4) . . . . ?
C6 C1 C5 C10 5.4(7) . . . . ?
C7 C2 C3 U1 -113.5(4) . . . . ?
C7 C2 C3 C4 177.5(4) . . . . ?
C7 C2 C3 C8 6.6(6) . . . . ?
C8 C3 C4 U1 -121.7(4) . . . . ?
C8 C3 C4 C5 170.7(4) . . . . ?
C8 C3 C4 C9 -0.6(7) . . . . ?
C9 C4 C5 U1 -120.6(4) . . . . ?
C9 C4 C5 C1 170.2(4) . . . . ?
C9 C4 C5 C10 -5.2(7) . . . . ?
C11 C12 C13 Mo1 64.6(3) . . . . ?
C11 C12 C13 C14 1.5(5) . . . . ?
C11 C12 C13 C18 -173.5(4) . . . . ?
C12 C11 C15 Mo1 -64.0(3) . . . . ?
C12 C11 C15 C14 -0.1(5) . . . . ?
C12 C11 C15 C20 171.9(4) . . . . ?
C12 C13 C14 Mo1 62.8(3) . . . . ?
C12 C13 C14 C15 -1.6(5) . . . . ?
C12 C13 C14 C19 -173.6(4) . . . . ?
C13 C14 C15 Mo1 64.8(3) . . . . ?
C13 C14 C15 C11 1.0(5) . . . . ?
C13 C14 C15 C20 -171.1(4) . . . . ?
C15 C11 C12 Mo1 64.5(3) . . . . ?
C15 C11 C12 C13 -0.9(5) . . . . ?
C15 C11 C12 C17 -175.0(4) . . . . ?
C16 C11 C12 Mo1 -120.8(4) . . . . ?
C16 C11 C12 C13 173.9(4) . . . . ?
C16 C11 C12 C17 -0.3(7) . . . . ?
C16 C11 C15 Mo1 121.5(4) . . . . ?
C16 C11 C15 C14 -174.6(4) . . . . ?
C16 C11 C15 C20 -2.6(7) . . . . ?
C17 C12 C13 Mo1 -121.3(4) . . . . ?
C17 C12 C13 C14 175.6(4) . . . . ?
C17 C12 C13 C18 0.6(7) . . . . ?
C18 C13 C14 Mo1 -122.2(4) . . . . ?
C18 C13 C14 C15 173.5(4) . . . . ?
C18 C13 C14 C19 1.5(7) . . . . ?
C19 C14 C15 Mo1 -123.1(4) . . . . ?
C19 C14 C15 C11 173.2(4) . . . . ?
C19 C14 C15 C20 1.1(7) . . . . ?
C21 C22 C23 Mo2 64.0(3) . . . . ?
C21 C22 C23 C24 -2.5(4) . . . . ?
C21 C22 C23 C28 -175.3(4) . . . . ?
C22 C21 C25 Mo2 -64.7(3) . . . . ?
C22 C21 C25 C24 1.6(4) . . . . ?
C22 C21 C25 C30 174.9(4) . . . . ?
C22 C23 C24 Mo2 64.4(3) . . . . ?
C22 C23 C24 C25 3.5(4) . . . . ?
C22 C23 C24 C29 -171.6(4) . . . . ?
C23 C24 C25 Mo2 60.9(3) . . . . ?
C23 C24 C25 C21 -3.2(4) . . . . ?
C23 C24 C25 C30 -176.3(4) . . . . ?
C25 C21 C22 Mo2 65.0(2) . . . . ?
C25 C21 C22 C23 0.6(4) . . . . ?
C25 C21 C22 C27 -171.6(4) . . . . ?
C26 C21 C22 Mo2 -120.9(4) . . . . ?
C26 C21 C22 C23 174.6(4) . . . . ?
C26 C21 C22 C27 2.5(6) . . . . ?
C26 C21 C25 Mo2 121.0(4) . . . . ?
C26 C21 C25 C24 -172.6(4) . . . . ?
C26 C21 C25 C30 0.6(6) . . . . ?
C27 C22 C23 Mo2 -123.8(4) . . . . ?
C27 C22 C23 C24 169.7(4) . . . . ?
C27 C22 C23 C28 -3.0(6) . . . . ?
C28 C23 C24 Mo2 -122.9(4) . . . . ?
C28 C23 C24 C25 176.1(4) . . . . ?
C28 C23 C24 C29 1.0(7) . . . . ?
C29 C24 C25 Mo2 -123.9(4) . . . . ?
C29 C24 C25 C21 172.0(4) . . . . ?
C29 C24 C25 C30 -1.1(6) . . . . ?
C31 C32 C33 Mo3 61.2(3) . . . . ?
C31 C32 C33 C34 -3.2(4) . . . . ?
C31 C32 C33 C38 -172.9(4) . . . . ?
C32 C31 C35 Mo3 -66.8(3) . . . . ?
C32 C31 C35 C34 -1.4(4) . . . . ?
C32 C31 C35 C40 171.7(4) . . . . ?
C32 C33 C34 Mo3 66.5(3) . . . . ?
C32 C33 C34 C35 2.3(4) . . . . ?
C32 C33 C34 C39 -168.8(4) . . . . ?
C33 C34 C35 Mo3 65.2(3) . . . . ?
C33 C34 C35 C31 -0.6(4) . . . . ?
C33 C34 C35 C40 -173.5(4) . . . . ?
C35 C31 C32 Mo3 64.1(3) . . . . ?
C35 C31 C32 C33 2.8(4) . . . . ?
C35 C31 C32 C37 -173.5(4) . . . . ?
C36 C31 C32 Mo3 -129.4(4) . . . . ?
C36 C31 C32 C33 169.3(4) . . . . ?
C36 C31 C32 C37 -7.0(7) . . . . ?
C36 C31 C35 Mo3 126.0(4) . . . . ?
C36 C31 C35 C34 -168.6(4) . . . . ?
C36 C31 C35 C40 4.5(6) . . . . ?
C37 C32 C33 Mo3 -122.5(4) . . . . ?
C37 C32 C33 C34 173.2(4) . . . . ?
C37 C32 C33 C38 3.5(7) . . . . ?
C38 C33 C34 Mo3 -123.6(4) . . . . ?
C38 C33 C34 C35 172.2(4) . . . . ?
C38 C33 C34 C39 1.0(7) . . . . ?
C39 C34 C35 Mo3 -123.8(4) . . . . ?
C39 C34 C35 C31 170.5(4) . . . . ?
C39 C34 C35 C40 -2.4(7) . . . . ?
C41 C42 C43 C44 1.2(7) . . . . ?
C42 C41 C46 Cl2 -178.3(3) . . . . ?
C42 C41 C46 C45 1.7(6) . . . . ?
C42 C43 C44 C45 0.7(7) . . . . ?
C43 C44 C45 C46 -1.3(7) . . . . ?
C44 C45 C46 Cl2 -180.0(4) . . . . ?
C44 C45 C46 C41 0.0(7) . . . . ?
C46 C41 C42 Cl1 176.1(3) . . . . ?
C46 C41 C42 C43 -2.3(6) . . . . ?
C47 C48 C49 C50 -177.0(5) . . . . ?
C47 C48 C53 C52 175.5(5) . . . . ?
C48 C49 C50 C51 1.6(8) . . . . ?
C49 C48 C53 C52 -1.4(7) . . . . ?
C49 C50 C51 C52 -1.5(8) . . . . ?
C50 C51 C52 C53 0.0(8) . . . . ?
C51 C52 C53 C48 1.5(8) . . . . ?
C53 C48 C49 C50 -0.2(7) . . . . ?
C54 C55 C56 C57 177(3) . . . . ?
C54 C55 C60 C59 -176(3) . . . . ?
C55 C56 C57 C58 2(5) . . . . ?
C56 C55 C60 C59 6(6) . . . . ?
C56 C57 C58 C59 0(5) . . . . ?
C57 C58 C59 C60 2(5) . . . . ?
C58 C59 C60 C55 -5(5) . . . . ?
C60 C55 C56 C57 -5(6) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.3583 -10.7269 -9.2055 0.0777 -0.9792 -0.1873
0.3583 10.7269 9.2055 -0.0777 0.9792 0.1873
-0.4526 9.4727 -10.9364 0.4376 0.0339 0.8985
0.8515 -9.4137 10.7820 -0.4866 -0.0378 -0.8728
-7.2128 -0.5659 2.2086 0.9063 0.0721 -0.4165
7.2156 0.4497 -2.0739 -0.9113 -0.0725 0.4054
