# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_matkp27
_database_code_depnum_ccdc_archive 'CCDC 2388772'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-10-04 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_vrf_PLAT971_matkp27             
;
PROBLEM: _B Check Calcd Resid. Dens.  0.86Ang From U1 .. 2.93 eA-3 
RESPONSE: Despite a careful face-indexed absorption correction,
such peaks still remain.
;

_vrf_PLAT972_matkp27             
;
PROBLEM: _B Check Calcd Resid. Dens.  0.84Ang From U1 .. -3.05 eA-3 
         _B Check Calcd Resid. Dens.  0.80Ang From U1 .. -2.59 eA-3 
RESPONSE: Despite a careful face-indexed absorption correction,
such holes still remain.
;

_audit_creation_date             2024-09-24
_audit_creation_method           
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H63 Mo3 O S4 U'
_chemical_formula_sum            'C41 H63 Mo3 O S4 U'
_chemical_formula_weight         1226.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.17593(8)
_cell_length_b                   19.26021(16)
_cell_length_c                   20.25129(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.7002(7)
_cell_angle_gamma                90
_cell_volume                     4296.78(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33658
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.6750
_cell_measurement_theta_min      3.1680
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.238
_exptl_absorpt_coefficient_mu    19.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41623
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62579
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.106
_diffrn_reflns_theta_min         3.188
_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 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00   3.00   0.50    1.18    --  -47.03 105.00 143.00  170
  2  ω     18.00  83.00   0.50    1.18    --   47.03-105.00  43.00  130
  3  ω    -81.00 -21.00   0.50    4.73    --  -91.75 105.00 143.00  120
  4  ω   -162.00 -83.00   0.50    4.73    --  -91.75-105.00  43.00  158
  5  ω    105.00 178.00   0.50    4.73    --  113.25 105.00 143.00  146
  6  ω     43.00 107.00   0.50    4.73    --  113.25-105.00  43.00  128
  7  ω   -119.00 -24.00   0.50    1.18    --  -47.03 -77.00  60.00  190
  8  ω    -14.00  28.00   0.50    1.18    --  -47.03  19.00  30.00   84
  9  ω    -14.00  28.00   0.50    1.18    --  -47.03  19.00 150.00   84
 10  ω    -14.00  28.00   0.50    1.18    --  -47.03  19.00-150.00   84
 11  ω     34.00  93.00   0.50    1.18    --   47.03-125.00 -60.00  118
 12  ω   -163.00 -83.00   0.50    4.73    --  -91.75 -94.00-180.00  160
 13  ω     91.00 178.00   0.50    4.73    --  113.25  77.00 120.00  174
 14  ω     42.00 106.00   0.50    4.73    --  113.25 -94.00 120.00  128
 15  ω     44.00 111.00   0.50    4.73    --  113.25-125.00 -30.00  134
 16  ω     42.00 106.00   0.50    4.73    --  113.25 -94.00  90.00  128
 17  ω    101.00 178.00   0.50    4.73    --  113.25  30.00-120.00  154
 18  ω    101.00 178.00   0.50    4.73    --  113.25  30.00-120.00  154
 19  ω     44.00 111.00   0.50    4.73    --  113.25-125.00 120.00  134
 20  ω     42.00  84.00   0.50    4.73    --  113.25 -61.00 120.00   84
 21  ω    101.00 178.00   0.50    4.73    --  113.25  30.00 -30.00  154
 22  ω     42.00  84.00   0.50    4.73    --  113.25 -61.00 150.00   84
 23  ω     42.00  84.00   0.50    4.73    --  113.25 -61.00-180.00   84
 24  ω     42.00 106.00   0.50    4.73    --  113.25 -94.00 -30.00  128
 25  ω     42.00  84.00   0.50    4.73    --  113.25 -61.00-120.00   84
 26  ω     91.00 178.00   0.50    4.73    --  113.25  77.00 120.00  174
 27  ω    101.00 178.00   0.50    4.73    --  113.25  30.00 -30.00  154
 28  ω     91.00 178.00   0.50    4.73    --  113.25  77.00  30.00  174
 29  ω     42.00  84.00   0.50    4.73    --  113.25 -61.00 -60.00   84
 30  ω     42.00 106.00   0.50    4.73    --  113.25 -94.00-120.00  128
 31  ω     42.00 106.00   0.50    4.73    --  113.25 -94.00  60.00  128
 32  ω     42.00  84.00   0.50    4.73    --  113.25 -61.00-150.00   84
 33  ω   -119.00 -24.00   0.50    1.18    --  -47.03 -77.00 150.00  190
 34  ω     24.00 119.00   0.50    1.18    --   47.03  77.00  90.00  190
 35  ω     32.00 119.00   0.50    1.18    --   47.03  57.00   0.00  174
 36  ω     32.00 119.00   0.50    1.18    --   47.03  57.00-120.00  174
 37  ω     24.00 119.00   0.50    1.18    --   47.03  77.00 -90.00  190
 38  ω     24.00 119.00   0.50    1.18    --   47.03  77.00-180.00  190
;
_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      -0.0047500000
_diffrn_orient_matrix_UB_12      0.0052174000
_diffrn_orient_matrix_UB_13      0.0754143000
_diffrn_orient_matrix_UB_21      0.0357715000
_diffrn_orient_matrix_UB_22      -0.0771217000
_diffrn_orient_matrix_UB_23      0.0088095000
_diffrn_orient_matrix_UB_31      0.1351460000
_diffrn_orient_matrix_UB_32      0.0205865000
_diffrn_orient_matrix_UB_33      0.0137784000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8248
_reflns_number_total             9171
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 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)'
_refine_diff_density_max         3.004
_refine_diff_density_min         -3.149
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         9171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+66.9469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a 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), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.38844(2) 0.63825(2) 0.63148(2) 0.02529(8) Uani 1 1 d . . . . .
Mo1 Mo 0.32042(5) 0.76525(3) 0.49010(3) 0.02146(13) Uani 1 1 d . . . . .
Mo2 Mo 0.53698(5) 0.78357(3) 0.58869(3) 0.01985(12) Uani 1 1 d . . . . .
Mo3 Mo 0.32567(5) 0.82125(3) 0.62305(3) 0.01984(12) Uani 1 1 d . . . . .
S1 S 0.47495(16) 0.68202(10) 0.52299(9) 0.0251(4) Uani 1 1 d . . . . .
S2 S 0.20616(16) 0.72586(10) 0.57225(9) 0.0239(3) Uani 1 1 d . . . . .
S3 S 0.47519(15) 0.75176(10) 0.69516(9) 0.0234(3) Uani 1 1 d . . . . .
S4 S 0.40683(15) 0.86854(9) 0.53438(8) 0.0210(3) Uani 1 1 d . . . . .
O1 O 0.5530(5) 0.5830(3) 0.6448(3) 0.0345(13) Uani 1 1 d . . . . .
C1 C 0.1832(7) 0.5928(4) 0.6855(4) 0.0264(15) Uani 1 1 d . . . . .
C2 C 0.2850(7) 0.5795(5) 0.7353(4) 0.0310(17) Uani 1 1 d . . . . .
C3 C 0.3542(7) 0.5267(4) 0.7115(4) 0.0303(17) Uani 1 1 d . . . . .
C4 C 0.2955(7) 0.5077(5) 0.6458(4) 0.0326(18) Uani 1 1 d . . . . .
C5 C 0.1902(7) 0.5496(5) 0.6287(4) 0.0310(17) Uani 1 1 d . . . . .
C6 C 0.0740(8) 0.6362(5) 0.6926(5) 0.0360(19) Uani 1 1 d . . . . .
H6A H 0.003795 0.605875 0.693201 0.054 Uiso 1 1 calc R U . . .
H6B H 0.056653 0.668355 0.654675 0.054 Uiso 1 1 calc R U . . .
H6C H 0.090523 0.662652 0.734479 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3162(8) 0.6137(5) 0.8037(4) 0.0365(19) Uani 1 1 d . . . . .
H7A H 0.388685 0.642684 0.805045 0.055 Uiso 1 1 calc R U . . .
H7B H 0.332079 0.577811 0.838381 0.055 Uiso 1 1 calc R U . . .
H7C H 0.248070 0.642667 0.811816 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4649(8) 0.4929(5) 0.7514(5) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.480007 0.448421 0.730716 0.061 Uiso 1 1 calc R U . . .
H8B H 0.451433 0.484881 0.797346 0.061 Uiso 1 1 calc R U . . .
H8C H 0.535318 0.523353 0.752007 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3353(10) 0.4533(5) 0.6005(6) 0.048(2) Uani 1 1 d . . . . .
H9A H 0.359502 0.475886 0.561436 0.072 Uiso 1 1 calc R U . . .
H9B H 0.267994 0.421321 0.585697 0.072 Uiso 1 1 calc R U . . .
H9C H 0.404343 0.427465 0.625011 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0938(8) 0.5428(5) 0.5684(5) 0.040(2) Uani 1 1 d . . . . .
H10A H 0.058375 0.588511 0.556142 0.060 Uiso 1 1 calc R U . . .
H10B H 0.030300 0.511295 0.578401 0.060 Uiso 1 1 calc R U . . .
H10C H 0.129305 0.524094 0.531072 0.060 Uiso 1 1 calc R U . . .
C11 C 0.1446(7) 0.7523(5) 0.4085(4) 0.0296(17) Uani 1 1 d . . . . .
C12 C 0.2284(7) 0.6991(5) 0.3994(4) 0.0302(17) Uani 1 1 d . . . . .
C13 C 0.3312(7) 0.7326(5) 0.3795(4) 0.0282(16) Uani 1 1 d . . . . .
C14 C 0.3122(7) 0.8046(4) 0.3801(4) 0.0291(17) Uani 1 1 d . . . . .
C15 C 0.1958(8) 0.8163(5) 0.3978(4) 0.0330(18) Uani 1 1 d . . . . .
C16 C 0.0179(7) 0.7413(6) 0.4231(5) 0.045(2) Uani 1 1 d . . . . .
H16A H 0.012114 0.694910 0.442304 0.068 Uiso 1 1 calc R U . . .
H16B H -0.040679 0.745277 0.381489 0.068 Uiso 1 1 calc R U . . .
H16C H 0.000163 0.776417 0.455102 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2103(10) 0.6226(5) 0.4040(5) 0.043(2) Uani 1 1 d . . . . .
H17A H 0.287634 0.600518 0.422570 0.064 Uiso 1 1 calc R U . . .
H17B H 0.180611 0.603910 0.359279 0.064 Uiso 1 1 calc R U . . .
H17C H 0.150722 0.613252 0.433321 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4372(8) 0.6958(6) 0.3581(5) 0.044(2) Uani 1 1 d . . . . .
H18A H 0.509741 0.725058 0.368108 0.065 Uiso 1 1 calc R U . . .
H18B H 0.419286 0.686547 0.309876 0.065 Uiso 1 1 calc R U . . .
H18C H 0.451692 0.651776 0.382463 0.065 Uiso 1 1 calc R U . . .
C19 C 0.3904(10) 0.8603(6) 0.3576(5) 0.050(3) Uani 1 1 d . . . . .
H19A H 0.403571 0.897171 0.391431 0.075 Uiso 1 1 calc R U . . .
H19B H 0.349851 0.879668 0.314925 0.075 Uiso 1 1 calc R U . . .
H19C H 0.468667 0.840406 0.351917 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1357(11) 0.8866(6) 0.3937(5) 0.051(3) Uani 1 1 d . . . . .
H20A H 0.064400 0.884817 0.415976 0.076 Uiso 1 1 calc R U . . .
H20B H 0.110397 0.899451 0.346599 0.076 Uiso 1 1 calc R U . . .
H20C H 0.193177 0.921117 0.415879 0.076 Uiso 1 1 calc R U . . .
C21 C 0.7105(6) 0.8357(4) 0.6470(4) 0.0265(16) Uani 1 1 d . . . . .
C22 C 0.7383(6) 0.7637(4) 0.6416(4) 0.0242(15) Uani 1 1 d . . . . .
C23 C 0.7385(6) 0.7487(4) 0.5732(4) 0.0240(15) Uani 1 1 d . . . . .
C24 C 0.7055(6) 0.8091(4) 0.5356(4) 0.0278(16) Uani 1 1 d . . . . .
C25 C 0.6912(6) 0.8643(4) 0.5816(4) 0.0268(16) Uani 1 1 d . . . . .
C26 C 0.7155(7) 0.8762(5) 0.7114(4) 0.0345(19) Uani 1 1 d . . . . .
H26A H 0.662870 0.917048 0.703118 0.052 Uiso 1 1 calc R U . . .
H26B H 0.799113 0.891013 0.727576 0.052 Uiso 1 1 calc R U . . .
H26C H 0.687567 0.846633 0.745156 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7740(7) 0.7151(5) 0.6996(4) 0.0312(17) Uani 1 1 d . . . . .
H27A H 0.737693 0.730877 0.737758 0.047 Uiso 1 1 calc R U . . .
H27B H 0.862609 0.714624 0.712111 0.047 Uiso 1 1 calc R U . . .
H27C H 0.745060 0.668250 0.686664 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7768(7) 0.6809(5) 0.5461(4) 0.0339(18) Uani 1 1 d . . . . .
H28A H 0.763669 0.643092 0.576456 0.051 Uiso 1 1 calc R U . . .
H28B H 0.863036 0.683115 0.542404 0.051 Uiso 1 1 calc R U . . .
H28C H 0.728607 0.672375 0.501743 0.051 Uiso 1 1 calc R U . . .
C29 C 0.7048(8) 0.8191(6) 0.4627(5) 0.040(2) Uani 1 1 d . . . . .
H29A H 0.678708 0.775989 0.438728 0.060 Uiso 1 1 calc R U . . .
H29B H 0.786627 0.831190 0.455269 0.060 Uiso 1 1 calc R U . . .
H29C H 0.648451 0.856564 0.445988 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6779(8) 0.9392(5) 0.5645(5) 0.040(2) Uani 1 1 d . . . . .
H30A H 0.621293 0.944715 0.522297 0.060 Uiso 1 1 calc R U . . .
H30B H 0.757202 0.958368 0.559641 0.060 Uiso 1 1 calc R U . . .
H30C H 0.646575 0.963860 0.600306 0.060 Uiso 1 1 calc R U . . .
C31 C 0.2231(7) 0.8493(4) 0.7130(4) 0.0258(15) Uani 1 1 d . . . . .
C32 C 0.1394(7) 0.8645(4) 0.6537(4) 0.0278(16) Uani 1 1 d . . . . .
C33 C 0.1909(7) 0.9172(4) 0.6176(4) 0.0270(16) Uani 1 1 d . . . . .
C34 C 0.3057(7) 0.9366(4) 0.6566(4) 0.0248(15) Uani 1 1 d . . . . .
C35 C 0.3241(7) 0.8956(4) 0.7153(4) 0.0266(16) Uani 1 1 d . . . . .
C36 C 0.2038(8) 0.8026(5) 0.7695(4) 0.038(2) Uani 1 1 d . . . . .
H36A H 0.129897 0.775141 0.755972 0.057 Uiso 1 1 calc R U . . .
H36B H 0.195249 0.830789 0.808739 0.057 Uiso 1 1 calc R U . . .
H36C H 0.273504 0.771432 0.780719 0.057 Uiso 1 1 calc R U . . .
C37 C 0.0159(7) 0.8342(6) 0.6340(6) 0.045(2) Uani 1 1 d . . . . .
H37A H 0.001871 0.823523 0.586002 0.067 Uiso 1 1 calc R U . . .
H37B H -0.045098 0.867575 0.643576 0.067 Uiso 1 1 calc R U . . .
H37C H 0.009654 0.791461 0.659506 0.067 Uiso 1 1 calc R U . . .
C38 C 0.1280(9) 0.9537(5) 0.5563(5) 0.042(2) Uani 1 1 d . . . . .
H38A H 0.187015 0.965059 0.527197 0.063 Uiso 1 1 calc R U . . .
H38B H 0.090801 0.996587 0.569304 0.063 Uiso 1 1 calc R U . . .
H38C H 0.064832 0.923485 0.532081 0.063 Uiso 1 1 calc R U . . .
C39 C 0.3855(8) 0.9960(5) 0.6428(5) 0.0360(19) Uani 1 1 d . . . . .
H39A H 0.470752 0.983739 0.658106 0.054 Uiso 1 1 calc R U . . .
H39B H 0.365130 1.037422 0.666643 0.054 Uiso 1 1 calc R U . . .
H39C H 0.372475 1.005368 0.594528 0.054 Uiso 1 1 calc R U . . .
C40 C 0.4238(7) 0.9047(5) 0.7745(4) 0.0329(18) Uani 1 1 d . . . . .
H40A H 0.455001 0.859088 0.790518 0.049 Uiso 1 1 calc R U . . .
H40B H 0.391852 0.928840 0.810412 0.049 Uiso 1 1 calc R U . . .
H40C H 0.489636 0.932144 0.761147 0.049 Uiso 1 1 calc R U . . .
C41 C 0.6412(10) 0.5347(6) 0.6356(6) 0.054(3) Uani 1 1 d . . . . .
H41A H 0.638690 0.526795 0.587597 0.082 Uiso 1 1 calc R U . . .
H41B H 0.625717 0.490865 0.657294 0.082 Uiso 1 1 calc R U . . .
H41C H 0.721489 0.552324 0.655517 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 S1 2.6811(19) . ?
U1 S2 2.7591(18) . ?
U1 S3 2.6384(19) . ?
U1 O1 2.102(5) . ?
U1 C1 2.842(7) . ?
U1 C2 2.802(8) . ?
U1 C3 2.757(8) . ?
U1 C4 2.754(8) . ?
U1 C5 2.790(8) . ?
Mo1 S1 2.3682(19) . ?
Mo1 S2 2.3854(18) . ?
Mo1 S4 2.3244(18) . ?
Mo1 C11 2.357(7) . ?
Mo1 C12 2.328(8) . ?
Mo1 C13 2.349(7) . ?
Mo1 C14 2.341(7) . ?
Mo1 C15 2.351(8) . ?
Mo2 S1 2.401(2) . ?
Mo2 S3 2.4501(18) . ?
Mo2 S4 2.3376(18) . ?
Mo2 C21 2.322(7) . ?
Mo2 C22 2.355(7) . ?
Mo2 C23 2.420(7) . ?
Mo2 C24 2.372(7) . ?
Mo2 C25 2.343(7) . ?
Mo3 S2 2.3989(19) . ?
Mo3 S3 2.4278(18) . ?
Mo3 S4 2.3292(17) . ?
Mo3 C31 2.372(7) . ?
Mo3 C32 2.418(7) . ?
Mo3 C33 2.375(8) . ?
Mo3 C34 2.344(7) . ?
Mo3 C35 2.356(7) . ?
O1 C41 1.391(11) . ?
C1 C2 1.410(11) . ?
C1 C5 1.432(12) . ?
C1 C6 1.505(11) . ?
C2 C3 1.411(13) . ?
C2 C7 1.521(12) . ?
C3 C4 1.427(12) . ?
C3 C8 1.507(11) . ?
C4 C5 1.421(12) . ?
C4 C9 1.508(13) . ?
C5 C10 1.492(11) . ?
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 1.420(12) . ?
C11 C15 1.390(13) . ?
C11 C16 1.510(12) . ?
C12 C13 1.433(12) . ?
C12 C17 1.492(13) . ?
C13 C14 1.404(12) . ?
C13 C18 1.506(12) . ?
C14 C15 1.425(12) . ?
C14 C19 1.500(12) . ?
C15 C20 1.507(13) . ?
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 1.429(11) . ?
C21 C25 1.417(11) . ?
C21 C26 1.512(11) . ?
C22 C23 1.416(10) . ?
C22 C27 1.500(11) . ?
C23 C24 1.405(11) . ?
C23 C28 1.507(11) . ?
C24 C25 1.439(12) . ?
C24 C29 1.488(12) . ?
C25 C30 1.485(12) . ?
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 1.423(11) . ?
C31 C35 1.433(11) . ?
C31 C36 1.499(11) . ?
C32 C33 1.427(12) . ?
C32 C37 1.491(11) . ?
C33 C34 1.439(10) . ?
C33 C38 1.495(11) . ?
C34 C35 1.413(11) . ?
C34 C39 1.505(11) . ?
C35 C40 1.503(10) . ?
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 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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 78.07(5) . . ?
S1 U1 C1 147.00(16) . . ?
S1 U1 C2 173.15(18) . . ?
S1 U1 C3 146.28(19) . . ?
S1 U1 C4 124.61(19) . . ?
S1 U1 C5 124.81(17) . . ?
S2 U1 C1 76.76(16) . . ?
S2 U1 C2 101.84(18) . . ?
S2 U1 C5 80.78(18) . . ?
S3 U1 S1 89.22(6) . . ?
S3 U1 S2 83.65(5) . . ?
S3 U1 C1 108.73(17) . . ?
S3 U1 C2 97.58(18) . . ?
S3 U1 C3 115.77(18) . . ?
S3 U1 C4 144.97(19) . . ?
S3 U1 C5 137.89(18) . . ?
O1 U1 S1 80.55(17) . . ?
O1 U1 S2 158.61(17) . . ?
O1 U1 S3 96.62(18) . . ?
O1 U1 C1 122.7(2) . . ?
O1 U1 C2 99.3(2) . . ?
O1 U1 C3 74.6(2) . . ?
O1 U1 C4 82.1(2) . . ?
O1 U1 C5 111.6(3) . . ?
C2 U1 C1 28.9(2) . . ?
C3 U1 S2 124.52(17) . . ?
C3 U1 C1 48.1(2) . . ?
C3 U1 C2 29.4(3) . . ?
C3 U1 C5 49.2(2) . . ?
C4 U1 S2 109.88(18) . . ?
C4 U1 C1 48.3(2) . . ?
C4 U1 C2 48.8(3) . . ?
C4 U1 C3 30.0(3) . . ?
C4 U1 C5 29.7(2) . . ?
C5 U1 C1 29.4(2) . . ?
C5 U1 C2 48.8(2) . . ?
S1 Mo1 S2 92.25(7) . . ?
S4 Mo1 S1 103.58(7) . . ?
S4 Mo1 S2 103.86(6) . . ?
S4 Mo1 C11 127.1(2) . . ?
S4 Mo1 C12 150.7(2) . . ?
S4 Mo1 C13 120.8(2) . . ?
S4 Mo1 C14 92.1(2) . . ?
S4 Mo1 C15 95.8(2) . . ?
C11 Mo1 S1 127.4(2) . . ?
C11 Mo1 S2 88.5(2) . . ?
C12 Mo1 S1 93.2(2) . . ?
C12 Mo1 S2 99.1(2) . . ?
C12 Mo1 C11 35.3(3) . . ?
C12 Mo1 C13 35.7(3) . . ?
C12 Mo1 C14 59.0(3) . . ?
C12 Mo1 C15 58.5(3) . . ?
C13 Mo1 S1 86.3(2) . . ?
C13 Mo1 S2 134.4(2) . . ?
C13 Mo1 C11 58.3(3) . . ?
C13 Mo1 C15 58.1(3) . . ?
C14 Mo1 S1 113.4(2) . . ?
C14 Mo1 S2 145.8(2) . . ?
C14 Mo1 C11 58.2(3) . . ?
C14 Mo1 C13 34.8(3) . . ?
C14 Mo1 C15 35.4(3) . . ?
C15 Mo1 S1 144.4(2) . . ?
C15 Mo1 S2 111.9(2) . . ?
C15 Mo1 C11 34.4(3) . . ?
S1 Mo2 S3 100.73(7) . . ?
S1 Mo2 C23 83.71(19) . . ?
S4 Mo2 S1 102.18(6) . . ?
S4 Mo2 S3 110.11(6) . . ?
S4 Mo2 C22 143.0(2) . . ?
S4 Mo2 C23 130.70(19) . . ?
S4 Mo2 C24 96.9(2) . . ?
S4 Mo2 C25 85.0(2) . . ?
C21 Mo2 S1 140.6(2) . . ?
C21 Mo2 S3 89.8(2) . . ?
C21 Mo2 S4 109.7(2) . . ?
C21 Mo2 C22 35.6(3) . . ?
C21 Mo2 C23 58.0(3) . . ?
C21 Mo2 C24 58.8(3) . . ?
C21 Mo2 C25 35.4(3) . . ?
C22 Mo2 S1 106.5(2) . . ?
C22 Mo2 S3 87.01(19) . . ?
C22 Mo2 C23 34.5(2) . . ?
C22 Mo2 C24 58.0(3) . . ?
C23 Mo2 S3 116.80(19) . . ?
C24 Mo2 S1 95.4(2) . . ?
C24 Mo2 S3 144.5(2) . . ?
C24 Mo2 C23 34.1(3) . . ?
C25 Mo2 S1 130.8(2) . . ?
C25 Mo2 S3 122.6(2) . . ?
C25 Mo2 C22 58.6(3) . . ?
C25 Mo2 C23 57.7(3) . . ?
C25 Mo2 C24 35.5(3) . . ?
S2 Mo3 S3 96.47(7) . . ?
S2 Mo3 C32 86.2(2) . . ?
S4 Mo3 S2 103.29(6) . . ?
S4 Mo3 S3 111.18(6) . . ?
S4 Mo3 C31 143.6(2) . . ?
S4 Mo3 C32 121.8(2) . . ?
S4 Mo3 C33 89.2(2) . . ?
S4 Mo3 C34 85.5(2) . . ?
S4 Mo3 C35 115.5(2) . . ?
C31 Mo3 S2 101.4(2) . . ?
C31 Mo3 S3 92.1(2) . . ?
C31 Mo3 C32 34.5(3) . . ?
C31 Mo3 C33 58.3(3) . . ?
C32 Mo3 S3 124.8(2) . . ?
C33 Mo3 S2 105.8(2) . . ?
C33 Mo3 S3 145.49(19) . . ?
C33 Mo3 C32 34.6(3) . . ?
C34 Mo3 S2 140.96(19) . . ?
C34 Mo3 S3 115.9(2) . . ?
C34 Mo3 C31 58.7(3) . . ?
C34 Mo3 C32 58.1(3) . . ?
C34 Mo3 C33 35.5(3) . . ?
C34 Mo3 C35 35.0(3) . . ?
C35 Mo3 S2 136.7(2) . . ?
C35 Mo3 S3 87.4(2) . . ?
C35 Mo3 C31 35.3(3) . . ?
C35 Mo3 C32 57.7(3) . . ?
C35 Mo3 C33 58.3(3) . . ?
Mo1 S1 U1 95.55(6) . . ?
Mo1 S1 Mo2 74.53(6) . . ?
Mo2 S1 U1 84.97(6) . . ?
Mo1 S2 U1 93.15(6) . . ?
Mo1 S2 Mo3 74.38(5) . . ?
Mo3 S2 U1 87.99(6) . . ?
Mo2 S3 U1 84.94(6) . . ?
Mo3 S3 U1 90.22(6) . . ?
Mo3 S3 Mo2 66.44(5) . . ?
Mo1 S4 Mo2 76.55(6) . . ?
Mo1 S4 Mo3 76.84(6) . . ?
Mo3 S4 Mo2 69.87(5) . . ?
C41 O1 U1 161.1(7) . . ?
C2 C1 U1 74.0(4) . . ?
C2 C1 C5 108.8(7) . . ?
C2 C1 C6 127.0(8) . . ?
C5 C1 U1 73.3(4) . . ?
C5 C1 C6 123.6(7) . . ?
C6 C1 U1 125.8(5) . . ?
C1 C2 U1 77.1(4) . . ?
C1 C2 C3 108.0(7) . . ?
C1 C2 C7 127.3(8) . . ?
C3 C2 U1 73.5(5) . . ?
C3 C2 C7 124.6(8) . . ?
C7 C2 U1 116.6(5) . . ?
C2 C3 U1 77.1(5) . . ?
C2 C3 C4 108.1(7) . . ?
C2 C3 C8 125.2(8) . . ?
C4 C3 U1 74.9(5) . . ?
C4 C3 C8 126.6(8) . . ?
C8 C3 U1 118.0(5) . . ?
C3 C4 U1 75.1(5) . . ?
C3 C4 C9 127.4(8) . . ?
C5 C4 U1 76.6(5) . . ?
C5 C4 C3 108.3(8) . . ?
C5 C4 C9 124.3(8) . . ?
C9 C4 U1 114.5(6) . . ?
C1 C5 U1 77.3(4) . . ?
C1 C5 C10 125.4(8) . . ?
C4 C5 U1 73.7(5) . . ?
C4 C5 C1 106.8(7) . . ?
C4 C5 C10 127.1(8) . . ?
C10 C5 U1 122.1(6) . . ?
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 71.2(4) . . ?
C12 C11 C16 125.7(9) . . ?
C15 C11 Mo1 72.6(4) . . ?
C15 C11 C12 108.8(7) . . ?
C15 C11 C16 125.4(8) . . ?
C16 C11 Mo1 125.2(5) . . ?
C11 C12 Mo1 73.5(4) . . ?
C11 C12 C13 106.8(8) . . ?
C11 C12 C17 127.2(8) . . ?
C13 C12 Mo1 72.9(4) . . ?
C13 C12 C17 125.8(8) . . ?
C17 C12 Mo1 122.5(6) . . ?
C12 C13 Mo1 71.4(4) . . ?
C12 C13 C18 125.2(8) . . ?
C14 C13 Mo1 72.3(4) . . ?
C14 C13 C12 108.3(7) . . ?
C14 C13 C18 126.5(8) . . ?
C18 C13 Mo1 124.7(5) . . ?
C13 C14 Mo1 72.9(4) . . ?
C13 C14 C15 107.6(7) . . ?
C13 C14 C19 127.4(9) . . ?
C15 C14 Mo1 72.7(4) . . ?
C15 C14 C19 124.5(9) . . ?
C19 C14 Mo1 126.0(6) . . ?
C11 C15 Mo1 73.1(5) . . ?
C11 C15 C14 108.5(8) . . ?
C11 C15 C20 127.8(9) . . ?
C14 C15 Mo1 72.0(4) . . ?
C14 C15 C20 123.0(9) . . ?
C20 C15 Mo1 128.1(6) . . ?
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 73.5(4) . . ?
C22 C21 C26 126.1(8) . . ?
C25 C21 Mo2 73.1(4) . . ?
C25 C21 C22 107.9(7) . . ?
C25 C21 C26 125.7(8) . . ?
C26 C21 Mo2 124.6(5) . . ?
C21 C22 Mo2 71.0(4) . . ?
C21 C22 C27 125.3(7) . . ?
C23 C22 Mo2 75.3(4) . . ?
C23 C22 C21 107.9(7) . . ?
C23 C22 C27 126.5(7) . . ?
C27 C22 Mo2 124.4(5) . . ?
C22 C23 Mo2 70.2(4) . . ?
C22 C23 C28 125.5(7) . . ?
C24 C23 Mo2 71.1(4) . . ?
C24 C23 C22 108.6(7) . . ?
C24 C23 C28 125.8(7) . . ?
C28 C23 Mo2 128.0(5) . . ?
C23 C24 Mo2 74.9(4) . . ?
C23 C24 C25 108.0(7) . . ?
C23 C24 C29 127.0(8) . . ?
C25 C24 Mo2 71.1(4) . . ?
C25 C24 C29 124.3(8) . . ?
C29 C24 Mo2 127.2(5) . . ?
C21 C25 Mo2 71.5(4) . . ?
C21 C25 C24 107.6(7) . . ?
C21 C25 C30 126.0(8) . . ?
C24 C25 Mo2 73.3(4) . . ?
C24 C25 C30 125.8(8) . . ?
C30 C25 Mo2 127.8(5) . . ?
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 74.5(4) . . ?
C32 C31 C35 107.5(7) . . ?
C32 C31 C36 127.6(7) . . ?
C35 C31 Mo3 71.7(4) . . ?
C35 C31 C36 124.2(7) . . ?
C36 C31 Mo3 126.9(6) . . ?
C31 C32 Mo3 71.0(4) . . ?
C31 C32 C33 108.4(7) . . ?
C31 C32 C37 126.3(8) . . ?
C33 C32 Mo3 71.1(4) . . ?
C33 C32 C37 125.2(8) . . ?
C37 C32 Mo3 126.5(6) . . ?
C32 C33 Mo3 74.3(4) . . ?
C32 C33 C34 107.6(7) . . ?
C32 C33 C38 125.9(8) . . ?
C34 C33 Mo3 71.1(4) . . ?
C34 C33 C38 125.8(8) . . ?
C38 C33 Mo3 127.6(6) . . ?
C33 C34 Mo3 73.4(4) . . ?
C33 C34 C39 126.6(7) . . ?
C35 C34 Mo3 72.9(4) . . ?
C35 C34 C33 107.9(7) . . ?
C35 C34 C39 125.1(7) . . ?
C39 C34 Mo3 125.3(5) . . ?
C31 C35 Mo3 73.0(4) . . ?
C31 C35 C40 125.0(7) . . ?
C34 C35 Mo3 72.1(4) . . ?
C34 C35 C31 108.6(7) . . ?
C34 C35 C40 126.0(8) . . ?
C40 C35 Mo3 126.9(5) . . ?
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 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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 C1 C2 C3 -67.6(6) . . . . ?
U1 C1 C2 C7 113.8(8) . . . . ?
U1 C1 C5 C4 68.4(6) . . . . ?
U1 C1 C5 C10 -120.5(8) . . . . ?
U1 C2 C3 C4 -69.1(6) . . . . ?
U1 C2 C3 C8 115.3(8) . . . . ?
U1 C3 C4 C5 -70.1(6) . . . . ?
U1 C3 C4 C9 109.7(9) . . . . ?
U1 C4 C5 C1 -70.9(6) . . . . ?
U1 C4 C5 C10 118.3(9) . . . . ?
Mo1 C11 C12 C13 -65.9(5) . . . . ?
Mo1 C11 C12 C17 118.6(8) . . . . ?
Mo1 C11 C15 C14 63.7(5) . . . . ?
Mo1 C11 C15 C20 -125.5(9) . . . . ?
Mo1 C12 C13 C14 -63.3(5) . . . . ?
Mo1 C12 C13 C18 119.8(8) . . . . ?
Mo1 C13 C14 C15 -64.9(5) . . . . ?
Mo1 C13 C14 C19 122.6(8) . . . . ?
Mo1 C14 C15 C11 -64.4(5) . . . . ?
Mo1 C14 C15 C20 124.3(8) . . . . ?
Mo2 C21 C22 C23 66.8(5) . . . . ?
Mo2 C21 C22 C27 -119.2(7) . . . . ?
Mo2 C21 C25 C24 -64.9(5) . . . . ?
Mo2 C21 C25 C30 123.8(8) . . . . ?
Mo2 C22 C23 C24 61.0(5) . . . . ?
Mo2 C22 C23 C28 -123.1(7) . . . . ?
Mo2 C23 C24 C25 63.9(5) . . . . ?
Mo2 C23 C24 C29 -125.5(8) . . . . ?
Mo2 C24 C25 C21 63.7(5) . . . . ?
Mo2 C24 C25 C30 -124.9(8) . . . . ?
Mo3 C31 C32 C33 -61.5(5) . . . . ?
Mo3 C31 C32 C37 121.8(8) . . . . ?
Mo3 C31 C35 C34 63.7(5) . . . . ?
Mo3 C31 C35 C40 -123.5(8) . . . . ?
Mo3 C32 C33 C34 -63.8(5) . . . . ?
Mo3 C32 C33 C38 125.4(8) . . . . ?
Mo3 C33 C34 C35 -65.3(5) . . . . ?
Mo3 C33 C34 C39 122.0(8) . . . . ?
Mo3 C34 C35 C31 -64.3(5) . . . . ?
Mo3 C34 C35 C40 123.0(7) . . . . ?
C1 C2 C3 U1 70.0(6) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C1 C2 C3 C8 -174.7(8) . . . . ?
C2 C1 C5 U1 -66.0(6) . . . . ?
C2 C1 C5 C4 2.4(9) . . . . ?
C2 C1 C5 C10 173.4(8) . . . . ?
C2 C3 C4 U1 70.7(6) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C2 C3 C4 C9 -179.7(8) . . . . ?
C3 C4 C5 U1 69.1(6) . . . . ?
C3 C4 C5 C1 -1.8(9) . . . . ?
C3 C4 C5 C10 -172.7(8) . . . . ?
C5 C1 C2 U1 65.6(6) . . . . ?
C5 C1 C2 C3 -2.0(9) . . . . ?
C5 C1 C2 C7 179.4(8) . . . . ?
C6 C1 C2 U1 -123.1(8) . . . . ?
C6 C1 C2 C3 169.3(8) . . . . ?
C6 C1 C2 C7 -9.3(13) . . . . ?
C6 C1 C5 U1 122.3(7) . . . . ?
C6 C1 C5 C4 -169.3(7) . . . . ?
C6 C1 C5 C10 1.7(13) . . . . ?
C7 C2 C3 U1 -111.3(8) . . . . ?
C7 C2 C3 C4 179.5(8) . . . . ?
C7 C2 C3 C8 4.0(13) . . . . ?
C8 C3 C4 U1 -113.9(8) . . . . ?
C8 C3 C4 C5 176.1(8) . . . . ?
C8 C3 C4 C9 -4.2(14) . . . . ?
C9 C4 C5 U1 -110.7(8) . . . . ?
C9 C4 C5 C1 178.5(8) . . . . ?
C9 C4 C5 C10 7.6(14) . . . . ?
C11 C12 C13 Mo1 66.2(5) . . . . ?
C11 C12 C13 C14 2.9(8) . . . . ?
C11 C12 C13 C18 -173.9(7) . . . . ?
C12 C11 C15 Mo1 -62.4(5) . . . . ?
C12 C11 C15 C14 1.3(9) . . . . ?
C12 C11 C15 C20 172.0(8) . . . . ?
C12 C13 C14 Mo1 62.7(5) . . . . ?
C12 C13 C14 C15 -2.2(8) . . . . ?
C12 C13 C14 C19 -174.7(8) . . . . ?
C13 C14 C15 Mo1 65.0(5) . . . . ?
C13 C14 C15 C11 0.6(9) . . . . ?
C13 C14 C15 C20 -170.7(7) . . . . ?
C15 C11 C12 Mo1 63.3(5) . . . . ?
C15 C11 C12 C13 -2.6(8) . . . . ?
C15 C11 C12 C17 -178.2(8) . . . . ?
C16 C11 C12 Mo1 -120.3(8) . . . . ?
C16 C11 C12 C13 173.8(7) . . . . ?
C16 C11 C12 C17 -1.8(13) . . . . ?
C16 C11 C15 Mo1 121.2(8) . . . . ?
C16 C11 C15 C14 -175.1(7) . . . . ?
C16 C11 C15 C20 -4.4(13) . . . . ?
C17 C12 C13 Mo1 -118.1(8) . . . . ?
C17 C12 C13 C14 178.6(7) . . . . ?
C17 C12 C13 C18 1.7(13) . . . . ?
C18 C13 C14 Mo1 -120.5(8) . . . . ?
C18 C13 C14 C15 174.6(7) . . . . ?
C18 C13 C14 C19 2.1(13) . . . . ?
C19 C14 C15 Mo1 -122.2(8) . . . . ?
C19 C14 C15 C11 173.3(7) . . . . ?
C19 C14 C15 C20 2.0(13) . . . . ?
C21 C22 C23 Mo2 -63.9(5) . . . . ?
C21 C22 C23 C24 -2.9(8) . . . . ?
C21 C22 C23 C28 172.9(7) . . . . ?
C22 C21 C25 Mo2 65.8(5) . . . . ?
C22 C21 C25 C24 0.8(8) . . . . ?
C22 C21 C25 C30 -170.5(7) . . . . ?
C22 C23 C24 Mo2 -60.5(5) . . . . ?
C22 C23 C24 C25 3.4(8) . . . . ?
C22 C23 C24 C29 174.0(7) . . . . ?
C23 C24 C25 Mo2 -66.4(5) . . . . ?
C23 C24 C25 C21 -2.6(8) . . . . ?
C23 C24 C25 C30 168.7(7) . . . . ?
C25 C21 C22 Mo2 -65.6(5) . . . . ?
C25 C21 C22 C23 1.3(8) . . . . ?
C25 C21 C22 C27 175.2(7) . . . . ?
C26 C21 C22 Mo2 121.0(7) . . . . ?
C26 C21 C22 C23 -172.1(7) . . . . ?
C26 C21 C22 C27 1.8(12) . . . . ?
C26 C21 C25 Mo2 -120.8(7) . . . . ?
C26 C21 C25 C24 174.2(7) . . . . ?
C26 C21 C25 C30 3.0(12) . . . . ?
C27 C22 C23 Mo2 122.2(8) . . . . ?
C27 C22 C23 C24 -176.8(7) . . . . ?
C27 C22 C23 C28 -0.9(12) . . . . ?
C28 C23 C24 Mo2 123.7(7) . . . . ?
C28 C23 C24 C25 -172.4(7) . . . . ?
C28 C23 C24 C29 -1.8(12) . . . . ?
C29 C24 C25 Mo2 122.7(7) . . . . ?
C29 C24 C25 C21 -173.6(7) . . . . ?
C29 C24 C25 C30 -2.2(12) . . . . ?
C31 C32 C33 Mo3 61.5(5) . . . . ?
C31 C32 C33 C34 -2.3(8) . . . . ?
C31 C32 C33 C38 -173.1(8) . . . . ?
C32 C31 C35 Mo3 -66.4(5) . . . . ?
C32 C31 C35 C34 -2.7(8) . . . . ?
C32 C31 C35 C40 170.1(7) . . . . ?
C32 C33 C34 Mo3 65.9(5) . . . . ?
C32 C33 C34 C35 0.6(8) . . . . ?
C32 C33 C34 C39 -172.1(7) . . . . ?
C33 C34 C35 Mo3 65.6(5) . . . . ?
C33 C34 C35 C31 1.3(8) . . . . ?
C33 C34 C35 C40 -171.4(7) . . . . ?
C35 C31 C32 Mo3 64.6(5) . . . . ?
C35 C31 C32 C33 3.1(9) . . . . ?
C35 C31 C32 C37 -173.6(8) . . . . ?
C36 C31 C32 Mo3 -124.9(8) . . . . ?
C36 C31 C32 C33 173.6(8) . . . . ?
C36 C31 C32 C37 -3.1(13) . . . . ?
C36 C31 C35 Mo3 122.7(8) . . . . ?
C36 C31 C35 C34 -173.6(7) . . . . ?
C36 C31 C35 C40 -0.8(12) . . . . ?
C37 C32 C33 Mo3 -121.8(8) . . . . ?
C37 C32 C33 C34 174.4(7) . . . . ?
C37 C32 C33 C38 3.6(13) . . . . ?
C38 C33 C34 Mo3 -123.3(8) . . . . ?
C38 C33 C34 C35 171.4(7) . . . . ?
C38 C33 C34 C39 -1.3(13) . . . . ?
C39 C34 C35 Mo3 -121.5(7) . . . . ?
C39 C34 C35 C31 174.1(7) . . . . ?
C39 C34 C35 C40 1.5(12) . . . . ?

_olex2_submission_original_sample_id matkp27
_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 1.974
_oxdiff_exptl_absorpt_empirical_full_min 0.564
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matkp19
_database_code_depnum_ccdc_archive 'CCDC 2388773'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-10-04 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_vrf_PLAT301_matkp19             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 8% 
RESPONSE: Ring C47-C52 is modeled as disordered over two positions
(0.57(3):0.43(3)).
;

_vrf_PLAT302_matkp19             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  2-3) .. 100% 
RESPONSE: The benzene solvent molecule is modeled as disordered over
two positions (0.634(15):0.366(15)).
;

_vrf_PLAT860_matkp19             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 332 
RESPONSE: Analogous bond lengths and angles between the two
positions of each disordered species were restrained to be
similar. Anisotropic displacement parameters for proximal
atoms were restrained to be similar and, for the minor component
of the phenoxide ligand disorder (i.e., C47, C48'-C52'), restrained
toward the expected motion relative to bond direction.
;

_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H70 Mo3 O2 S4 U, C6 D6'
_chemical_formula_sum            'C58 H70 D6 Mo3 O2 S4 U'
_chemical_formula_weight         1465.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
D D 0.0000 0.0000 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.99181(6)
_cell_length_b                   20.28569(11)
_cell_length_c                   24.73170(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5514.59(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39275
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.5680
_cell_measurement_theta_min      2.8210
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.226
_exptl_absorpt_coefficient_mu    15.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63887
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.235
_diffrn_reflns_theta_min         2.817
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(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 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -68.00   0.50    1.00    --  -47.06-133.00-131.00  100
  2  ω     52.00 116.00   0.50    1.00    --   47.06-159.00 -23.00  128
  3  ω    -92.00 -21.00   0.50    4.00    --  -91.75 133.00 -63.00  142
  4  ω   -166.00 -75.00   0.50    4.00    --  -91.75 -10.00 -88.00  182
  5  ω     42.00 121.00   0.50    4.00    --  113.25-137.00  50.00  158
  6  ω     97.00 178.00   0.50    4.00    --  113.25  10.00  85.00  162
  7  ω     45.00 110.00   0.50    4.00    --  113.25-118.00 129.00  130
  8  ω     -9.00  28.00   0.50    1.00    --  -47.06  19.00-150.00   74
  9  ω     -9.00  28.00   0.50    1.00    --  -47.06  19.00 120.00   74
 10  ω     -9.00  28.00   0.50    1.00    --  -47.06  19.00 150.00   74
 11  ω     -9.00  28.00   0.50    1.00    --  -47.06  19.00  90.00   74
 12  ω    -31.00  26.00   0.50    1.00    --  -47.06  38.00-120.00  114
 13  ω     42.00  83.00   0.50    4.00    --  113.25 -61.00 -60.00   82
 14  ω     42.00  83.00   0.50    4.00    --  113.25 -61.00  60.00   82
 15  ω     42.00  83.00   0.50    4.00    --  113.25 -61.00  30.00   82
 16  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00-180.00  128
 17  ω     42.00  83.00   0.50    4.00    --  113.25 -61.00-180.00   82
 18  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00 120.00  128
 19  ω     97.00 178.00   0.50    4.00    --  113.25  61.00 -90.00  162
 20  ω     42.00  83.00   0.50    4.00    --  113.25 -61.00 120.00   82
 21  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00-150.00  128
 22  ω    101.00 178.00   0.50    4.00    --  113.25  45.00   0.00  154
 23  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00 150.00  128
 24  ω    100.00 178.00   0.50    4.00    --  113.25  15.00-180.00  156
 25  ω     42.00  83.00   0.50    4.00    --  113.25 -61.00 -90.00   82
 26  ω    101.00 178.00   0.50    4.00    --  113.25  45.00-120.00  154
 27  ω     42.00 106.00   0.50    4.00    --  113.25 -94.00-120.00  128
 28  ω     42.00  83.00   0.50    4.00    --  113.25 -61.00   0.00   82
 29  ω     25.00 120.00   0.50    1.00    --   47.06  77.00 -30.00  190
 30  ω     32.00 114.00   0.50    1.00    --   47.06  57.00-150.00  164
 31  ω     25.00 120.00   0.50    1.00    --   47.06  77.00  90.00  190
;
_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      -0.0189599000
_diffrn_orient_matrix_UB_12      0.0746235000
_diffrn_orient_matrix_UB_13      0.0079036000
_diffrn_orient_matrix_UB_21      0.0003713000
_diffrn_orient_matrix_UB_22      -0.0096488000
_diffrn_orient_matrix_UB_23      0.0617700000
_diffrn_orient_matrix_UB_31      0.1389054000
_diffrn_orient_matrix_UB_32      0.0101999000
_diffrn_orient_matrix_UB_33      0.0008782000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                11423
_reflns_number_total             11807
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Flack x determined using 4830 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0237(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         11807
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+19.6747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0547
_refine_special_details          
;
RESPONSE: Ring C47-C52 is modeled as disordered over two positions
(0.57(3):0.43(3)). The benzene solvent molecule is modeled as
disordered over two positions (0.634(15):0.366(15)).

Analogous bond lengths and angles between the two positions of
each disordered species were restrained to be similar. Anisotropic
displacement parameters for proximal atoms were restrained to be
similar and, for the minor component of the phenoxide ligand
disorder (i.e., C47, C48'-C52'), restrained toward the expected
motion relative to bond direction.
;
_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
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.2A
Uanis(C48) \\sim Ueq, Uanis(C52') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C47, C48', C49', C50', C51', C52'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C53, C58, C57, C56, C55, C54} sigma for 1-2: 0.02, 1-3: 0.04
{C54, C55, C56, C57, C58, C53} sigma for 1-2: 0.02, 1-3: 0.04
{C53A, C54A, C55A, C56A, C57A, C58A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C53, C54, C55, C56, C57, C58}
{C47, C52, C51, C50, C49, C48} sigma for 1-2: 0.02, 1-3: 0.04
{C47, C48', C49', C50', C51', C52'} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C47, C48, C49, C50, C51, C52}
5. Others
 Sof(C48')=Sof(H48')=Sof(C49')=Sof(H49')=Sof(C50')=Sof(H50')=Sof(C51')=
 Sof(H51')=Sof(C52')=Sof(H52')=1-FVAR(1)
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=
 Sof(C52)=Sof(H52)=FVAR(1)
 Sof(C53A)=Sof(D53A)=Sof(C54A)=Sof(D54A)=Sof(C55A)=Sof(D55A)=Sof(C56A)=
 Sof(D56A)=Sof(C57A)=Sof(D57A)=Sof(C58A)=Sof(D58A)=1-FVAR(2)
 Sof(C53)=Sof(D53)=Sof(C54)=Sof(D54)=Sof(C55)=Sof(D55)=Sof(C56)=Sof(D56)=
 Sof(C57)=Sof(D57)=Sof(C58)=Sof(D58)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(D53), C54(D54), C55(D55), C56(D56), C57(D57),
  C58(D58), C48'(H48'), C49'(H49'), C50'(H50'), C51'(H51'), C52'(H52'),
 C53A(D53A), C54A(D54A), C55A(D55A), C56A(D56A), C57A(D57A), C58A(D58A)
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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.30846(2) 0.51604(2) 0.72506(2) 0.01411(5) Uani 1 1 d . . . . .
Mo1 Mo 0.12886(4) 0.43698(2) 0.62253(2) 0.01379(10) Uani 1 1 d . . . . .
Mo2 Mo 0.32965(4) 0.36129(2) 0.64808(2) 0.01273(10) Uani 1 1 d . . . . .
Mo3 Mo 0.36269(4) 0.46844(2) 0.57420(2) 0.01333(10) Uani 1 1 d . . . . .
S1 S 0.18398(15) 0.40065(7) 0.71041(6) 0.0165(3) Uani 1 1 d . . . . .
S2 S 0.22575(13) 0.54062(7) 0.62003(7) 0.0151(3) Uani 1 1 d . . . . .
S3 S 0.47354(14) 0.44857(7) 0.65541(7) 0.0148(3) Uani 1 1 d . . . . .
S4 S 0.24526(14) 0.37485(7) 0.56280(6) 0.0138(3) Uani 1 1 d . . . . .
O1 O 0.1393(4) 0.5334(2) 0.7666(2) 0.0204(10) Uani 1 1 d . . . . .
O2 O 0.3908(4) 0.4627(2) 0.79020(18) 0.0196(10) Uani 1 1 d . . . . .
C1 C 0.3319(6) 0.6332(3) 0.7842(3) 0.0190(13) Uani 1 1 d . . . . .
C2 C 0.3045(7) 0.6532(3) 0.7307(3) 0.0205(13) Uani 1 1 d . . . . .
C3 C 0.4063(7) 0.6386(3) 0.6979(3) 0.0226(15) Uani 1 1 d . . . . .
C4 C 0.4961(6) 0.6082(3) 0.7313(3) 0.0224(14) Uani 1 1 d . . . . .
C5 C 0.4506(7) 0.6064(3) 0.7845(3) 0.0225(15) Uani 1 1 d . . . . .
C6 C 0.2551(7) 0.6421(4) 0.8333(3) 0.0253(15) Uani 1 1 d . . . . .
H6A H 0.245951 0.599754 0.851845 0.038 Uiso 1 1 calc R U . . .
H6B H 0.174845 0.658707 0.822688 0.038 Uiso 1 1 calc R U . . .
H6C H 0.294136 0.673862 0.857640 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1913(8) 0.6876(3) 0.7127(3) 0.0268(15) Uani 1 1 d . . . . .
H7A H 0.201943 0.735346 0.716571 0.040 Uiso 1 1 calc R U . . .
H7B H 0.122686 0.673096 0.734990 0.040 Uiso 1 1 calc R U . . .
H7C H 0.175170 0.676957 0.674716 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4246(9) 0.6606(4) 0.6403(3) 0.0354(19) Uani 1 1 d . . . . .
H8A H 0.443427 0.622270 0.617641 0.053 Uiso 1 1 calc R U . . .
H8B H 0.492130 0.692063 0.638650 0.053 Uiso 1 1 calc R U . . .
H8C H 0.350153 0.681740 0.627085 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6228(7) 0.5909(4) 0.7135(4) 0.0323(19) Uani 1 1 d . . . . .
H9A H 0.661867 0.563749 0.741297 0.048 Uiso 1 1 calc R U . . .
H9B H 0.669830 0.631460 0.708282 0.048 Uiso 1 1 calc R U . . .
H9C H 0.619265 0.566360 0.679459 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5167(7) 0.5867(4) 0.8350(3) 0.0261(16) Uani 1 1 d . . . . .
H10A H 0.549074 0.626066 0.852838 0.039 Uiso 1 1 calc R U . . .
H10B H 0.583822 0.556976 0.825688 0.039 Uiso 1 1 calc R U . . .
H10C H 0.460338 0.564047 0.859474 0.039 Uiso 1 1 calc R U . . .
C11 C -0.0742(6) 0.4324(4) 0.6528(3) 0.0209(14) Uani 1 1 d . . . . .
C12 C -0.0580(6) 0.4952(3) 0.6288(3) 0.0215(14) Uani 1 1 d . . . . .
C13 C -0.0333(5) 0.4854(4) 0.5723(3) 0.0199(13) Uani 1 1 d . . . . .
C14 C -0.0342(6) 0.4167(4) 0.5624(3) 0.0227(15) Uani 1 1 d . . . . .
C15 C -0.0578(6) 0.3837(4) 0.6126(3) 0.0229(15) Uani 1 1 d . . . . .
C16 C -0.1181(7) 0.4206(4) 0.7096(3) 0.0279(17) Uani 1 1 d . . . . .
H16A H -0.088621 0.377703 0.722298 0.042 Uiso 1 1 calc R U . . .
H16B H -0.207283 0.420974 0.710213 0.042 Uiso 1 1 calc R U . . .
H16C H -0.087116 0.455425 0.733371 0.042 Uiso 1 1 calc R U . . .
C17 C -0.0743(6) 0.5613(4) 0.6547(3) 0.0261(16) Uani 1 1 d . . . . .
H17A H -0.017779 0.592853 0.638369 0.039 Uiso 1 1 calc R U . . .
H17B H -0.057775 0.557801 0.693546 0.039 Uiso 1 1 calc R U . . .
H17C H -0.158068 0.576378 0.649183 0.039 Uiso 1 1 calc R U . . .
C18 C -0.0254(7) 0.5398(4) 0.5314(3) 0.0279(16) Uani 1 1 d . . . . .
H18A H 0.043628 0.568508 0.540069 0.042 Uiso 1 1 calc R U . . .
H18B H -0.100749 0.565688 0.532049 0.042 Uiso 1 1 calc R U . . .
H18C H -0.014019 0.520908 0.495277 0.042 Uiso 1 1 calc R U . . .
C19 C -0.0284(7) 0.3834(4) 0.5082(3) 0.0327(19) Uani 1 1 d . . . . .
H19A H -0.110715 0.371392 0.496568 0.049 Uiso 1 1 calc R U . . .
H19B H 0.021606 0.343493 0.510885 0.049 Uiso 1 1 calc R U . . .
H19C H 0.007772 0.413490 0.481680 0.049 Uiso 1 1 calc R U . . .
C20 C -0.0757(7) 0.3105(4) 0.6185(4) 0.0339(19) Uani 1 1 d . . . . .
H20A H -0.016204 0.287256 0.595960 0.051 Uiso 1 1 calc R U . . .
H20B H -0.158125 0.298705 0.606930 0.051 Uiso 1 1 calc R U . . .
H20C H -0.064313 0.297873 0.656409 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3915(6) 0.2785(3) 0.7113(3) 0.0191(14) Uani 1 1 d . . . . .
C22 C 0.2924(7) 0.2538(3) 0.6803(3) 0.0197(14) Uani 1 1 d . . . . .
C23 C 0.3294(6) 0.2486(3) 0.6256(3) 0.0175(13) Uani 1 1 d . . . . .
C24 C 0.4524(6) 0.2712(3) 0.6228(3) 0.0183(13) Uani 1 1 d . . . . .
C25 C 0.4910(6) 0.2884(3) 0.6760(3) 0.0190(13) Uani 1 1 d . . . . .
C26 C 0.3927(7) 0.2827(3) 0.7714(3) 0.0256(15) Uani 1 1 d . . . . .
H26A H 0.469012 0.303015 0.783367 0.038 Uiso 1 1 calc R U . . .
H26B H 0.385924 0.238367 0.786783 0.038 Uiso 1 1 calc R U . . .
H26C H 0.323935 0.309645 0.783617 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1729(7) 0.2310(4) 0.7041(3) 0.0276(16) Uani 1 1 d . . . . .
H27A H 0.137231 0.266622 0.725628 0.041 Uiso 1 1 calc R U . . .
H27B H 0.187057 0.192522 0.727224 0.041 Uiso 1 1 calc R U . . .
H27C H 0.117062 0.219020 0.674812 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2591(7) 0.2174(3) 0.5804(3) 0.0237(15) Uani 1 1 d . . . . .
H28A H 0.284372 0.236890 0.545903 0.036 Uiso 1 1 calc R U . . .
H28B H 0.171937 0.225149 0.585869 0.036 Uiso 1 1 calc R U . . .
H28C H 0.274979 0.169904 0.579827 0.036 Uiso 1 1 calc R U . . .
C29 C 0.5341(7) 0.2667(4) 0.5740(3) 0.0261(15) Uani 1 1 d . . . . .
H29A H 0.593573 0.302688 0.574933 0.039 Uiso 1 1 calc R U . . .
H29B H 0.484960 0.270279 0.541017 0.039 Uiso 1 1 calc R U . . .
H29C H 0.576810 0.224328 0.574184 0.039 Uiso 1 1 calc R U . . .
C30 C 0.6165(6) 0.3091(3) 0.6921(3) 0.0227(15) Uani 1 1 d . . . . .
H30A H 0.666178 0.269947 0.699228 0.034 Uiso 1 1 calc R U . . .
H30B H 0.612145 0.336161 0.724933 0.034 Uiso 1 1 calc R U . . .
H30C H 0.653386 0.334849 0.662885 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5114(6) 0.5342(4) 0.5286(3) 0.0217(14) Uani 1 1 d . . . . .
C32 C 0.5378(6) 0.4667(4) 0.5183(3) 0.0201(14) Uani 1 1 d . . . . .
C33 C 0.4402(6) 0.4400(3) 0.4881(3) 0.0182(13) Uani 1 1 d . . . . .
C34 C 0.3519(6) 0.4899(4) 0.4810(3) 0.0197(13) Uani 1 1 d . . . . .
C35 C 0.3964(6) 0.5482(3) 0.5051(3) 0.0217(15) Uani 1 1 d . . . . .
C36 C 0.6059(7) 0.5826(4) 0.5469(4) 0.035(2) Uani 1 1 d . . . . .
H36A H 0.670341 0.585540 0.519618 0.053 Uiso 1 1 calc R U . . .
H36B H 0.640707 0.567979 0.581312 0.053 Uiso 1 1 calc R U . . .
H36C H 0.568310 0.626079 0.551635 0.053 Uiso 1 1 calc R U . . .
C37 C 0.6590(6) 0.4353(4) 0.5314(3) 0.0279(16) Uani 1 1 d . . . . .
H37A H 0.724102 0.459469 0.512873 0.042 Uiso 1 1 calc R U . . .
H37B H 0.658880 0.389361 0.519202 0.042 Uiso 1 1 calc R U . . .
H37C H 0.672768 0.436838 0.570510 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4385(7) 0.3745(4) 0.4591(3) 0.0244(15) Uani 1 1 d . . . . .
H38A H 0.449383 0.381706 0.420234 0.037 Uiso 1 1 calc R U . . .
H38B H 0.360329 0.352629 0.465530 0.037 Uiso 1 1 calc R U . . .
H38C H 0.504593 0.346727 0.472787 0.037 Uiso 1 1 calc R U . . .
C39 C 0.2397(6) 0.4832(4) 0.4471(3) 0.0243(14) Uani 1 1 d . . . . .
H39A H 0.181038 0.517392 0.457330 0.036 Uiso 1 1 calc R U . . .
H39B H 0.203538 0.439629 0.453002 0.036 Uiso 1 1 calc R U . . .
H39C H 0.261054 0.488182 0.408870 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3365(8) 0.6148(4) 0.5004(3) 0.0322(19) Uani 1 1 d . . . . .
H40A H 0.249550 0.610711 0.508393 0.048 Uiso 1 1 calc R U . . .
H40B H 0.347048 0.631689 0.463523 0.048 Uiso 1 1 calc R U . . .
H40C H 0.374088 0.645407 0.526101 0.048 Uiso 1 1 calc R U . . .
C41 C 0.0525(6) 0.5240(3) 0.8035(3) 0.0182(13) Uani 1 1 d . . . . .
C42 C 0.0542(6) 0.4696(4) 0.8384(3) 0.0239(15) Uani 1 1 d . . . . .
H42 H 0.118017 0.438126 0.836095 0.029 Uiso 1 1 calc R U . . .
C43 C -0.0369(7) 0.4619(4) 0.8761(3) 0.0312(17) Uani 1 1 d . . . . .
H43 H -0.034466 0.425372 0.900043 0.037 Uiso 1 1 calc R U . . .
C44 C -0.1323(8) 0.5065(4) 0.8797(3) 0.0351(19) Uani 1 1 d . . . . .
H44 H -0.195061 0.500406 0.905620 0.042 Uiso 1 1 calc R U . . .
C45 C -0.1347(7) 0.5595(4) 0.8454(3) 0.0325(18) Uani 1 1 d . . . . .
H45 H -0.199733 0.590195 0.847740 0.039 Uiso 1 1 calc R U . . .
C46 C -0.0443(6) 0.5691(4) 0.8076(3) 0.0215(14) Uani 1 1 d . . . . .
H46 H -0.047425 0.606161 0.784149 0.026 Uiso 1 1 calc R U . . .
C47 C 0.4625(6) 0.4277(3) 0.8236(3) 0.0223(14) Uani 1 1 d D . . . .
C48 C 0.4011(18) 0.3976(16) 0.8672(10) 0.021(4) Uani 0.57(3) 1 d D U P A 1
H48 H 0.316713 0.405171 0.872595 0.026 Uiso 0.57(3) 1 calc R U P A 1
C49 C 0.466(2) 0.3565(10) 0.9027(7) 0.026(4) Uani 0.57(3) 1 d D U P A 1
H49 H 0.424587 0.334289 0.931177 0.031 Uiso 0.57(3) 1 calc R U P A 1
C50 C 0.591(2) 0.3484(9) 0.8957(8) 0.026(4) Uani 0.57(3) 1 d D U P A 1
H50 H 0.635936 0.321391 0.920083 0.032 Uiso 0.57(3) 1 calc R U P A 1
C51 C 0.6501(16) 0.3794(11) 0.8538(11) 0.030(4) Uani 0.57(3) 1 d D U P A 1
H51 H 0.735007 0.372841 0.848884 0.036 Uiso 0.57(3) 1 calc R U P A 1
C52 C 0.5870(13) 0.4200(13) 0.8187(9) 0.025(4) Uani 0.57(3) 1 d D U P A 1
H52 H 0.629580 0.442790 0.791005 0.031 Uiso 0.57(3) 1 calc R U P A 1
C53 C 0.0484(16) 0.7514(10) 0.5752(9) 0.052(5) Uani 0.634(15) 1 d D U P B 1
D53 D 0.131648 0.750385 0.564864 0.063 Uiso 0.634(15) 1 calc R U P B 1
C54 C -0.0369(17) 0.7202(9) 0.5441(7) 0.048(4) Uani 0.634(15) 1 d D U P B 1
D54 D -0.012530 0.698411 0.511890 0.058 Uiso 0.634(15) 1 calc R U P B 1
C55 C -0.1574(16) 0.7199(10) 0.5590(7) 0.042(4) Uani 0.634(15) 1 d D U P B 1
D55 D -0.216386 0.699126 0.536692 0.051 Uiso 0.634(15) 1 calc R U P B 1
C56 C -0.1922(14) 0.7501(8) 0.6065(6) 0.036(3) Uani 0.634(15) 1 d D U P B 1
D56 D -0.274525 0.748317 0.618083 0.043 Uiso 0.634(15) 1 calc R U P B 1
C57 C -0.1067(14) 0.7830(7) 0.6372(5) 0.035(3) Uani 0.634(15) 1 d D U P B 1
D57 D -0.130982 0.804842 0.669408 0.042 Uiso 0.634(15) 1 calc R U P B 1
C58 C 0.0138(14) 0.7843(9) 0.6215(7) 0.039(4) Uani 0.634(15) 1 d D U P B 1
D58 D 0.072217 0.807600 0.642354 0.047 Uiso 0.634(15) 1 calc R U P B 1
C48' C 0.428(3) 0.397(2) 0.8709(12) 0.025(4) Uani 0.43(3) 1 d D U P A 2
H48' H 0.346005 0.399362 0.883000 0.030 Uiso 0.43(3) 1 calc R U P A 2
C49' C 0.514(3) 0.3617(14) 0.9008(9) 0.025(4) Uani 0.43(3) 1 d D U P A 2
H49' H 0.490346 0.339701 0.932969 0.030 Uiso 0.43(3) 1 calc R U P A 2
C50' C 0.634(3) 0.3590(14) 0.8837(11) 0.030(4) Uani 0.43(3) 1 d D U P A 2
H50' H 0.691998 0.335908 0.904778 0.036 Uiso 0.43(3) 1 calc R U P A 2
C51' C 0.669(2) 0.3895(16) 0.8363(12) 0.027(4) Uani 0.43(3) 1 d D U P A 2
H51' H 0.751411 0.387656 0.824912 0.032 Uiso 0.43(3) 1 calc R U P A 2
C52' C 0.5830(16) 0.4232(18) 0.8051(11) 0.023(4) Uani 0.43(3) 1 d D U P A 2
H52' H 0.605891 0.442916 0.771769 0.027 Uiso 0.43(3) 1 calc R U P A 2
C53A C 0.022(2) 0.7355(15) 0.5438(12) 0.046(5) Uani 0.366(15) 1 d D U P B 2
D53A D 0.080580 0.726687 0.516669 0.056 Uiso 0.366(15) 1 calc R U P B 2
C54A C -0.097(3) 0.7161(14) 0.5370(11) 0.038(5) Uani 0.366(15) 1 d D U P B 2
D54A D -0.120146 0.694514 0.504480 0.046 Uiso 0.366(15) 1 calc R U P B 2
C55A C -0.182(2) 0.7275(19) 0.5763(13) 0.040(5) Uani 0.366(15) 1 d D U P B 2
D55A D -0.263687 0.713738 0.571162 0.048 Uiso 0.366(15) 1 calc R U P B 2
C56A C -0.149(3) 0.7588(17) 0.6233(11) 0.042(5) Uani 0.366(15) 1 d D U P B 2
D56A D -0.207348 0.766882 0.650752 0.051 Uiso 0.366(15) 1 calc R U P B 2
C57A C -0.030(3) 0.7783(17) 0.6305(11) 0.036(5) Uani 0.366(15) 1 d D U P B 2
D57A D -0.006233 0.799124 0.663202 0.044 Uiso 0.366(15) 1 calc R U P B 2
C58A C 0.054(2) 0.7678(19) 0.5905(14) 0.045(6) Uani 0.366(15) 1 d D U P B 2
D58A D 0.135579 0.782916 0.595104 0.054 Uiso 0.366(15) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 S1 2.7354(15) . ?
U1 S2 2.7970(16) . ?
U1 S3 2.8518(16) . ?
U1 O1 2.153(4) . ?
U1 O2 2.141(4) . ?
U1 C1 2.802(6) . ?
U1 C2 2.787(6) . ?
U1 C3 2.791(7) . ?
U1 C4 2.788(7) . ?
U1 C5 2.821(7) . ?
Mo1 S1 2.3737(16) . ?
Mo1 S2 2.3576(16) . ?
Mo1 S4 2.3254(16) . ?
Mo1 C11 2.356(7) . ?
Mo1 C12 2.374(7) . ?
Mo1 C13 2.383(6) . ?
Mo1 C14 2.364(7) . ?
Mo1 C15 2.332(7) . ?
Mo2 S1 2.3617(16) . ?
Mo2 S3 2.3810(16) . ?
Mo2 S4 2.3205(16) . ?
Mo2 C21 2.394(6) . ?
Mo2 C22 2.357(6) . ?
Mo2 C23 2.353(6) . ?
Mo2 C24 2.357(6) . ?
Mo2 C25 2.410(6) . ?
Mo3 S2 2.3863(16) . ?
Mo3 S3 2.3835(16) . ?
Mo3 S4 2.3130(15) . ?
Mo3 C31 2.392(7) . ?
Mo3 C32 2.370(7) . ?
Mo3 C33 2.366(7) . ?
Mo3 C34 2.349(6) . ?
Mo3 C35 2.382(7) . ?
O1 C41 1.334(8) . ?
O2 C47 1.345(8) . ?
C1 C2 1.416(9) . ?
C1 C5 1.414(10) . ?
C1 C6 1.490(10) . ?
C2 C3 1.414(11) . ?
C2 C7 1.493(10) . ?
C3 C4 1.428(11) . ?
C3 C8 1.506(11) . ?
C4 C5 1.409(11) . ?
C4 C9 1.500(10) . ?
C5 C10 1.499(10) . ?
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 1.416(10) . ?
C11 C15 1.412(10) . ?
C11 C16 1.505(10) . ?
C12 C13 1.436(10) . ?
C12 C17 1.497(9) . ?
C13 C14 1.414(10) . ?
C13 C18 1.502(11) . ?
C14 C15 1.434(11) . ?
C14 C19 1.504(10) . ?
C15 C20 1.505(10) . ?
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 1.422(10) . ?
C21 C25 1.415(10) . ?
C21 C26 1.489(10) . ?
C22 C23 1.417(10) . ?
C22 C27 1.512(10) . ?
C23 C24 1.429(10) . ?
C23 C28 1.500(10) . ?
C24 C25 1.426(10) . ?
C24 C29 1.507(10) . ?
C25 C30 1.497(10) . ?
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 1.424(11) . ?
C31 C35 1.420(10) . ?
C31 C36 1.498(10) . ?
C32 C33 1.416(10) . ?
C32 C37 1.512(10) . ?
C33 C34 1.414(10) . ?
C33 C38 1.509(10) . ?
C34 C35 1.410(10) . ?
C34 C39 1.497(9) . ?
C35 C40 1.508(10) . ?
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(10) . ?
C41 C46 1.406(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.369(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.412(14) . ?
C47 C52 1.383(15) . ?
C47 C48' 1.380(17) . ?
C47 C52' 1.404(17) . ?
C48 H48 0.9500 . ?
C48 C49 1.403(16) . ?
C49 H49 0.9500 . ?
C49 C50 1.401(16) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(17) . ?
C51 H51 0.9500 . ?
C51 C52 1.384(17) . ?
C52 H52 0.9500 . ?
C53 D53 0.9500 . ?
C53 C54 1.367(16) . ?
C53 C58 1.379(16) . ?
C54 D54 0.9500 . ?
C54 C55 1.376(16) . ?
C55 D55 0.9500 . ?
C55 C56 1.380(15) . ?
C56 D56 0.9500 . ?
C56 C57 1.378(15) . ?
C57 D57 0.9500 . ?
C57 C58 1.381(15) . ?
C58 D58 0.9500 . ?
C48' H48' 0.9500 . ?
C48' C49' 1.396(19) . ?
C49' H49' 0.9500 . ?
C49' C50' 1.381(19) . ?
C50' H50' 0.9500 . ?
C50' C51' 1.383(19) . ?
C51' H51' 0.9500 . ?
C51' C52' 1.398(19) . ?
C52' H52' 0.9500 . ?
C53A D53A 0.9500 . ?
C53A C54A 1.371(18) . ?
C53A C58A 1.376(18) . ?
C54A D54A 0.9500 . ?
C54A C55A 1.370(18) . ?
C55A D55A 0.9500 . ?
C55A C56A 1.374(18) . ?
C56A D56A 0.9500 . ?
C56A C57A 1.375(18) . ?
C57A D57A 0.9500 . ?
C57A C58A 1.371(18) . ?
C58A D58A 0.9500 . ?

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 82.35(4) . . ?
S1 U1 S3 80.07(4) . . ?
S1 U1 C1 147.23(14) . . ?
S1 U1 C2 148.57(16) . . ?
S1 U1 C3 157.37(16) . . ?
S1 U1 C4 162.00(14) . . ?
S1 U1 C5 154.41(15) . . ?
S2 U1 S3 74.42(4) . . ?
S2 U1 C1 111.29(14) . . ?
S2 U1 C5 123.22(15) . . ?
O1 U1 S1 76.77(12) . . ?
O1 U1 S2 97.64(14) . . ?
O1 U1 S3 156.35(12) . . ?
O1 U1 C1 72.05(18) . . ?
O1 U1 C2 78.43(19) . . ?
O1 U1 C3 107.6(2) . . ?
O1 U1 C4 120.22(19) . . ?
O1 U1 C5 97.1(2) . . ?
O2 U1 S1 83.05(13) . . ?
O2 U1 S2 157.87(13) . . ?
O2 U1 S3 86.75(13) . . ?
O2 U1 O1 95.09(18) . . ?
O2 U1 C1 89.83(18) . . ?
O2 U1 C2 118.27(19) . . ?
O2 U1 C3 117.9(2) . . ?
O2 U1 C4 89.1(2) . . ?
O2 U1 C5 72.67(19) . . ?
C1 U1 S3 131.59(14) . . ?
C1 U1 C5 29.1(2) . . ?
C2 U1 S2 82.12(15) . . ?
C2 U1 S3 121.28(16) . . ?
C2 U1 C1 29.36(19) . . ?
C2 U1 C3 29.4(2) . . ?
C2 U1 C4 48.7(2) . . ?
C2 U1 C5 48.2(2) . . ?
C3 U1 S2 75.08(16) . . ?
C3 U1 S3 92.10(16) . . ?
C3 U1 C1 48.3(2) . . ?
C3 U1 C5 48.2(2) . . ?
C4 U1 S2 99.90(17) . . ?
C4 U1 S3 83.34(15) . . ?
C4 U1 C1 48.3(2) . . ?
C4 U1 C3 29.7(2) . . ?
C4 U1 C5 29.1(2) . . ?
C5 U1 S3 105.91(15) . . ?
S1 Mo1 C13 142.70(18) . . ?
S2 Mo1 S1 100.69(6) . . ?
S2 Mo1 C12 87.09(17) . . ?
S2 Mo1 C13 87.54(18) . . ?
S2 Mo1 C14 118.8(2) . . ?
S4 Mo1 S1 105.84(6) . . ?
S4 Mo1 S2 102.60(6) . . ?
S4 Mo1 C11 134.56(18) . . ?
S4 Mo1 C12 141.91(18) . . ?
S4 Mo1 C13 107.69(18) . . ?
S4 Mo1 C14 85.60(18) . . ?
S4 Mo1 C15 99.59(18) . . ?
C11 Mo1 S1 86.47(19) . . ?
C11 Mo1 S2 118.14(18) . . ?
C11 Mo1 C12 34.8(2) . . ?
C11 Mo1 C13 58.2(3) . . ?
C11 Mo1 C14 58.3(2) . . ?
C12 Mo1 S1 108.38(18) . . ?
C12 Mo1 C13 35.1(2) . . ?
C14 Mo1 S1 135.6(2) . . ?
C14 Mo1 C12 58.1(2) . . ?
C14 Mo1 C13 34.7(3) . . ?
C15 Mo1 S1 100.2(2) . . ?
C15 Mo1 S2 143.90(19) . . ?
C15 Mo1 C11 35.0(2) . . ?
C15 Mo1 C12 58.4(2) . . ?
C15 Mo1 C13 58.5(3) . . ?
C15 Mo1 C14 35.6(3) . . ?
S1 Mo2 S3 98.58(6) . . ?
S1 Mo2 C21 90.20(17) . . ?
S1 Mo2 C25 121.31(18) . . ?
S3 Mo2 C21 106.47(17) . . ?
S3 Mo2 C25 86.88(17) . . ?
S4 Mo2 S1 106.39(6) . . ?
S4 Mo2 S3 104.27(6) . . ?
S4 Mo2 C21 142.23(16) . . ?
S4 Mo2 C22 110.35(17) . . ?
S4 Mo2 C23 84.27(17) . . ?
S4 Mo2 C24 94.55(17) . . ?
S4 Mo2 C25 128.83(17) . . ?
C21 Mo2 C25 34.3(2) . . ?
C22 Mo2 S1 88.52(18) . . ?
C22 Mo2 S3 141.01(18) . . ?
C22 Mo2 C21 34.8(2) . . ?
C22 Mo2 C25 57.5(2) . . ?
C23 Mo2 S1 118.81(17) . . ?
C23 Mo2 S3 137.85(17) . . ?
C23 Mo2 C21 58.2(2) . . ?
C23 Mo2 C22 35.0(2) . . ?
C23 Mo2 C24 35.3(2) . . ?
C23 Mo2 C25 58.1(2) . . ?
C24 Mo2 S1 145.47(18) . . ?
C24 Mo2 S3 102.52(17) . . ?
C24 Mo2 C21 57.8(2) . . ?
C24 Mo2 C22 58.1(2) . . ?
C24 Mo2 C25 34.8(2) . . ?
S2 Mo3 C31 108.19(18) . . ?
S3 Mo3 S2 91.49(6) . . ?
S3 Mo3 C31 98.16(18) . . ?
S4 Mo3 S2 102.10(6) . . ?
S4 Mo3 S3 104.43(6) . . ?
S4 Mo3 C31 141.44(18) . . ?
S4 Mo3 C32 111.71(18) . . ?
S4 Mo3 C33 83.74(17) . . ?
S4 Mo3 C34 90.26(18) . . ?
S4 Mo3 C35 123.82(19) . . ?
C32 Mo3 S2 142.98(19) . . ?
C32 Mo3 S3 94.22(17) . . ?
C32 Mo3 C31 34.8(3) . . ?
C32 Mo3 C35 57.7(2) . . ?
C33 Mo3 S2 143.57(17) . . ?
C33 Mo3 S3 122.23(17) . . ?
C33 Mo3 C31 57.7(2) . . ?
C33 Mo3 C32 34.8(2) . . ?
C33 Mo3 C35 57.6(2) . . ?
C34 Mo3 S2 108.69(18) . . ?
C34 Mo3 S3 152.14(17) . . ?
C34 Mo3 C31 57.9(2) . . ?
C34 Mo3 C32 58.1(2) . . ?
C34 Mo3 C33 34.9(2) . . ?
C34 Mo3 C35 34.7(2) . . ?
C35 Mo3 S2 91.28(18) . . ?
C35 Mo3 S3 129.79(18) . . ?
C35 Mo3 C31 34.6(2) . . ?
Mo1 S1 U1 89.04(5) . . ?
Mo2 S1 U1 92.10(5) . . ?
Mo2 S1 Mo1 71.36(4) . . ?
Mo1 S2 U1 87.91(5) . . ?
Mo1 S2 Mo3 75.53(5) . . ?
Mo3 S2 U1 97.28(5) . . ?
Mo2 S3 U1 88.87(5) . . ?
Mo2 S3 Mo3 73.86(5) . . ?
Mo3 S3 U1 95.89(5) . . ?
Mo2 S4 Mo1 72.95(5) . . ?
Mo3 S4 Mo1 77.57(5) . . ?
Mo3 S4 Mo2 76.32(5) . . ?
C41 O1 U1 157.0(4) . . ?
C47 O2 U1 167.6(4) . . ?
C2 C1 U1 74.7(3) . . ?
C2 C1 C6 127.3(6) . . ?
C5 C1 U1 76.2(4) . . ?
C5 C1 C2 108.2(6) . . ?
C5 C1 C6 124.4(6) . . ?
C6 C1 U1 118.5(4) . . ?
C1 C2 U1 75.9(3) . . ?
C1 C2 C7 126.1(7) . . ?
C3 C2 U1 75.5(4) . . ?
C3 C2 C1 107.9(6) . . ?
C3 C2 C7 125.9(7) . . ?
C7 C2 U1 117.7(4) . . ?
C2 C3 U1 75.2(4) . . ?
C2 C3 C4 107.8(6) . . ?
C2 C3 C8 125.9(7) . . ?
C4 C3 U1 75.0(4) . . ?
C4 C3 C8 125.7(7) . . ?
C8 C3 U1 122.9(5) . . ?
C3 C4 U1 75.3(4) . . ?
C3 C4 C9 125.0(7) . . ?
C5 C4 U1 76.8(4) . . ?
C5 C4 C3 107.8(6) . . ?
C5 C4 C9 126.6(7) . . ?
C9 C4 U1 121.0(4) . . ?
C1 C5 U1 74.7(4) . . ?
C1 C5 C10 123.7(7) . . ?
C4 C5 U1 74.1(4) . . ?
C4 C5 C1 108.2(6) . . ?
C4 C5 C10 127.8(7) . . ?
C10 C5 U1 121.9(4) . . ?
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 73.2(4) . . ?
C12 C11 C16 125.1(7) . . ?
C15 C11 Mo1 71.5(4) . . ?
C15 C11 C12 108.5(7) . . ?
C15 C11 C16 125.9(7) . . ?
C16 C11 Mo1 127.4(5) . . ?
C11 C12 Mo1 71.9(4) . . ?
C11 C12 C13 107.9(6) . . ?
C11 C12 C17 127.6(7) . . ?
C13 C12 Mo1 72.8(4) . . ?
C13 C12 C17 124.3(7) . . ?
C17 C12 Mo1 125.2(5) . . ?
C12 C13 Mo1 72.1(4) . . ?
C12 C13 C18 124.4(7) . . ?
C14 C13 Mo1 71.9(4) . . ?
C14 C13 C12 107.7(6) . . ?
C14 C13 C18 127.5(7) . . ?
C18 C13 Mo1 127.7(4) . . ?
C13 C14 Mo1 73.4(4) . . ?
C13 C14 C15 108.1(6) . . ?
C13 C14 C19 126.7(7) . . ?
C15 C14 Mo1 71.0(4) . . ?
C15 C14 C19 124.8(7) . . ?
C19 C14 Mo1 127.4(5) . . ?
C11 C15 Mo1 73.4(4) . . ?
C11 C15 C14 107.8(6) . . ?
C11 C15 C20 127.3(7) . . ?
C14 C15 Mo1 73.4(4) . . ?
C14 C15 C20 124.5(7) . . ?
C20 C15 Mo1 124.2(5) . . ?
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 71.2(4) . . ?
C22 C21 C26 124.4(6) . . ?
C25 C21 Mo2 73.5(4) . . ?
C25 C21 C22 108.0(6) . . ?
C25 C21 C26 127.0(6) . . ?
C26 C21 Mo2 127.9(5) . . ?
C21 C22 Mo2 74.0(4) . . ?
C21 C22 C27 124.3(6) . . ?
C23 C22 Mo2 72.3(3) . . ?
C23 C22 C21 108.7(6) . . ?
C23 C22 C27 126.7(6) . . ?
C27 C22 Mo2 124.4(5) . . ?
C22 C23 Mo2 72.7(3) . . ?
C22 C23 C24 107.1(6) . . ?
C22 C23 C28 126.6(6) . . ?
C24 C23 Mo2 72.5(4) . . ?
C24 C23 C28 125.9(6) . . ?
C28 C23 Mo2 125.9(4) . . ?
C23 C24 Mo2 72.2(4) . . ?
C23 C24 C29 125.7(6) . . ?
C25 C24 Mo2 74.6(4) . . ?
C25 C24 C23 108.3(6) . . ?
C25 C24 C29 125.2(6) . . ?
C29 C24 Mo2 126.9(5) . . ?
C21 C25 Mo2 72.3(4) . . ?
C21 C25 C24 107.8(6) . . ?
C21 C25 C30 126.0(6) . . ?
C24 C25 Mo2 70.6(4) . . ?
C24 C25 C30 126.1(7) . . ?
C30 C25 Mo2 125.6(4) . . ?
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 71.7(4) . . ?
C32 C31 C36 122.9(7) . . ?
C35 C31 Mo3 72.3(4) . . ?
C35 C31 C32 107.4(6) . . ?
C35 C31 C36 127.6(7) . . ?
C36 C31 Mo3 134.2(5) . . ?
C31 C32 Mo3 73.5(4) . . ?
C31 C32 C37 123.1(7) . . ?
C33 C32 Mo3 72.5(4) . . ?
C33 C32 C31 108.0(6) . . ?
C33 C32 C37 128.3(7) . . ?
C37 C32 Mo3 126.7(5) . . ?
C32 C33 Mo3 72.7(4) . . ?
C32 C33 C38 126.7(6) . . ?
C34 C33 Mo3 71.9(4) . . ?
C34 C33 C32 108.1(6) . . ?
C34 C33 C38 124.3(6) . . ?
C38 C33 Mo3 129.6(5) . . ?
C33 C34 Mo3 73.2(4) . . ?
C33 C34 C39 124.7(7) . . ?
C35 C34 Mo3 73.9(4) . . ?
C35 C34 C33 108.1(6) . . ?
C35 C34 C39 126.7(7) . . ?
C39 C34 Mo3 125.0(5) . . ?
C31 C35 Mo3 73.1(4) . . ?
C31 C35 C40 126.7(7) . . ?
C34 C35 Mo3 71.4(4) . . ?
C34 C35 C31 108.4(6) . . ?
C34 C35 C40 124.5(7) . . ?
C40 C35 Mo3 126.6(5) . . ?
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 121.6(6) . . ?
O1 C41 C46 119.8(6) . . ?
C42 C41 C46 118.6(6) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(7) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.3(8) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.1(7) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.2(8) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.1(7) . . ?
C45 C46 H46 119.9 . . ?
O2 C47 C48 114.7(9) . . ?
O2 C47 C52 125.9(11) . . ?
O2 C47 C48' 126.8(12) . . ?
O2 C47 C52' 112.8(12) . . ?
C52 C47 C48 119.4(12) . . ?
C48' C47 C52' 120.4(15) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(14) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.4(14) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(13) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.7(14) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 120.6(15) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 D53 120.0 . . ?
C54 C53 C58 120.1(15) . . ?
C58 C53 D53 120.0 . . ?
C53 C54 D54 119.6 . . ?
C53 C54 C55 120.8(14) . . ?
C55 C54 D54 119.6 . . ?
C54 C55 D55 120.2 . . ?
C54 C55 C56 119.5(14) . . ?
C56 C55 D55 120.2 . . ?
C55 C56 D56 120.2 . . ?
C57 C56 C55 119.7(14) . . ?
C57 C56 D56 120.2 . . ?
C56 C57 D57 119.7 . . ?
C56 C57 C58 120.5(13) . . ?
C58 C57 D57 119.7 . . ?
C53 C58 C57 119.3(14) . . ?
C53 C58 D58 120.4 . . ?
C57 C58 D58 120.4 . . ?
C47 C48' H48' 120.2 . . ?
C47 C48' C49' 119.5(18) . . ?
C49' C48' H48' 120.2 . . ?
C48' C49' H49' 119.8 . . ?
C50' C49' C48' 120.3(18) . . ?
C50' C49' H49' 119.8 . . ?
C49' C50' H50' 119.7 . . ?
C49' C50' C51' 120.5(18) . . ?
C51' C50' H50' 119.7 . . ?
C50' C51' H51' 120.1 . . ?
C50' C51' C52' 119.8(18) . . ?
C52' C51' H51' 120.1 . . ?
C47 C52' H52' 120.3 . . ?
C51' C52' C47 119.3(17) . . ?
C51' C52' H52' 120.3 . . ?
C54A C53A D53A 120.3 . . ?
C54A C53A C58A 119(2) . . ?
C58A C53A D53A 120.3 . . ?
C53A C54A D54A 119.6 . . ?
C55A C54A C53A 121(2) . . ?
C55A C54A D54A 119.6 . . ?
C54A C55A D55A 120.1 . . ?
C54A C55A C56A 120(2) . . ?
C56A C55A D55A 120.1 . . ?
C55A C56A D56A 120.2 . . ?
C55A C56A C57A 119.6(19) . . ?
C57A C56A D56A 120.2 . . ?
C56A C57A D57A 119.8 . . ?
C58A C57A C56A 120(2) . . ?
C58A C57A D57A 119.8 . . ?
C53A C58A D58A 120.0 . . ?
C57A C58A C53A 120(2) . . ?
C57A C58A D58A 120.0 . . ?

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 -8.1(15) . . . . ?
U1 O1 C41 C46 172.6(8) . . . . ?
U1 O2 C47 C48 -160(2) . . . . ?
U1 O2 C47 C52 20(3) . . . . ?
U1 O2 C47 C48' -165(3) . . . . ?
U1 O2 C47 C52' 14(3) . . . . ?
U1 C1 C2 C3 -69.3(4) . . . . ?
U1 C1 C2 C7 114.2(6) . . . . ?
U1 C1 C5 C4 67.1(5) . . . . ?
U1 C1 C5 C10 -118.4(6) . . . . ?
U1 C2 C3 C4 -68.6(5) . . . . ?
U1 C2 C3 C8 120.2(7) . . . . ?
U1 C3 C4 C5 -70.6(5) . . . . ?
U1 C3 C4 C9 117.7(7) . . . . ?
U1 C4 C5 C1 -67.5(5) . . . . ?
U1 C4 C5 C10 118.4(7) . . . . ?
Mo1 C11 C12 C13 64.4(4) . . . . ?
Mo1 C11 C12 C17 -121.0(7) . . . . ?
Mo1 C11 C15 C14 -65.9(5) . . . . ?
Mo1 C11 C15 C20 120.7(7) . . . . ?
Mo1 C12 C13 C14 63.5(4) . . . . ?
Mo1 C12 C13 C18 -123.8(6) . . . . ?
Mo1 C13 C14 C15 63.0(5) . . . . ?
Mo1 C13 C14 C19 -124.6(7) . . . . ?
Mo1 C14 C15 C11 65.9(5) . . . . ?
Mo1 C14 C15 C20 -120.5(7) . . . . ?
Mo2 C21 C22 C23 64.5(4) . . . . ?
Mo2 C21 C22 C27 -121.1(6) . . . . ?
Mo2 C21 C25 C24 -62.0(4) . . . . ?
Mo2 C21 C25 C30 121.6(6) . . . . ?
Mo2 C22 C23 C24 64.8(4) . . . . ?
Mo2 C22 C23 C28 -122.2(6) . . . . ?
Mo2 C23 C24 C25 66.4(4) . . . . ?
Mo2 C23 C24 C29 -123.0(7) . . . . ?
Mo2 C24 C25 C21 63.1(5) . . . . ?
Mo2 C24 C25 C30 -120.5(6) . . . . ?
Mo3 C31 C32 C33 64.7(5) . . . . ?
Mo3 C31 C32 C37 -123.4(7) . . . . ?
Mo3 C31 C35 C34 -63.1(5) . . . . ?
Mo3 C31 C35 C40 123.4(8) . . . . ?
Mo3 C32 C33 C34 63.6(5) . . . . ?
Mo3 C32 C33 C38 -126.9(7) . . . . ?
Mo3 C33 C34 C35 66.3(5) . . . . ?
Mo3 C33 C34 C39 -121.3(7) . . . . ?
Mo3 C34 C35 C31 64.2(5) . . . . ?
Mo3 C34 C35 C40 -122.1(7) . . . . ?
O1 C41 C42 C43 179.8(6) . . . . ?
O1 C41 C46 C45 179.6(6) . . . . ?
O2 C47 C48 C49 176(2) . . . . ?
O2 C47 C52 C51 -176.1(15) . . . . ?
O2 C47 C48' C49' 180(2) . . . . ?
O2 C47 C52' C51' 178(2) . . . . ?
C1 C2 C3 U1 69.6(4) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C1 C2 C3 C8 -170.2(6) . . . . ?
C2 C1 C5 U1 -68.5(4) . . . . ?
C2 C1 C5 C4 -1.4(7) . . . . ?
C2 C1 C5 C10 173.0(6) . . . . ?
C2 C3 C4 U1 68.6(4) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
C2 C3 C4 C9 -173.6(6) . . . . ?
C3 C4 C5 U1 69.6(5) . . . . ?
C3 C4 C5 C1 2.1(8) . . . . ?
C3 C4 C5 C10 -172.1(6) . . . . ?
C5 C1 C2 U1 69.5(4) . . . . ?
C5 C1 C2 C3 0.2(7) . . . . ?
C5 C1 C2 C7 -176.3(6) . . . . ?
C6 C1 C2 U1 -114.4(6) . . . . ?
C6 C1 C2 C3 176.3(6) . . . . ?
C6 C1 C2 C7 -0.2(10) . . . . ?
C6 C1 C5 U1 115.2(6) . . . . ?
C6 C1 C5 C4 -177.6(6) . . . . ?
C6 C1 C5 C10 -3.2(10) . . . . ?
C7 C2 C3 U1 -113.9(6) . . . . ?
C7 C2 C3 C4 177.6(6) . . . . ?
C7 C2 C3 C8 6.3(11) . . . . ?
C8 C3 C4 U1 -120.1(7) . . . . ?
C8 C3 C4 C5 169.4(7) . . . . ?
C8 C3 C4 C9 -2.3(11) . . . . ?
C9 C4 C5 U1 -118.9(7) . . . . ?
C9 C4 C5 C1 173.6(6) . . . . ?
C9 C4 C5 C10 -0.6(11) . . . . ?
C11 C12 C13 Mo1 -63.8(5) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C11 C12 C13 C18 172.4(6) . . . . ?
C12 C11 C15 Mo1 64.4(5) . . . . ?
C12 C11 C15 C14 -1.5(8) . . . . ?
C12 C11 C15 C20 -175.0(7) . . . . ?
C12 C13 C14 Mo1 -63.6(4) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C12 C13 C14 C19 171.8(7) . . . . ?
C13 C14 C15 Mo1 -64.5(4) . . . . ?
C13 C14 C15 C11 1.4(7) . . . . ?
C13 C14 C15 C20 175.0(6) . . . . ?
C15 C11 C12 Mo1 -63.3(5) . . . . ?
C15 C11 C12 C13 1.1(7) . . . . ?
C15 C11 C12 C17 175.7(6) . . . . ?
C16 C11 C12 Mo1 124.3(7) . . . . ?
C16 C11 C12 C13 -171.3(6) . . . . ?
C16 C11 C12 C17 3.3(11) . . . . ?
C16 C11 C15 Mo1 -123.3(7) . . . . ?
C16 C11 C15 C14 170.8(7) . . . . ?
C16 C11 C15 C20 -2.6(12) . . . . ?
C17 C12 C13 Mo1 121.3(6) . . . . ?
C17 C12 C13 C14 -175.1(6) . . . . ?
C17 C12 C13 C18 -2.5(10) . . . . ?
C18 C13 C14 Mo1 124.0(6) . . . . ?
C18 C13 C14 C15 -173.0(6) . . . . ?
C18 C13 C14 C19 -0.6(11) . . . . ?
C19 C14 C15 Mo1 122.9(7) . . . . ?
C19 C14 C15 C11 -171.3(6) . . . . ?
C19 C14 C15 C20 2.4(11) . . . . ?
C21 C22 C23 Mo2 -65.6(4) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C21 C22 C23 C28 172.2(6) . . . . ?
C22 C21 C25 Mo2 63.2(4) . . . . ?
C22 C21 C25 C24 1.2(7) . . . . ?
C22 C21 C25 C30 -175.2(6) . . . . ?
C22 C23 C24 Mo2 -64.9(4) . . . . ?
C22 C23 C24 C25 1.5(7) . . . . ?
C22 C23 C24 C29 172.1(6) . . . . ?
C23 C24 C25 Mo2 -64.8(4) . . . . ?
C23 C24 C25 C21 -1.7(7) . . . . ?
C23 C24 C25 C30 174.7(6) . . . . ?
C25 C21 C22 Mo2 -64.8(4) . . . . ?
C25 C21 C22 C23 -0.3(7) . . . . ?
C25 C21 C22 C27 174.1(6) . . . . ?
C26 C21 C22 Mo2 123.5(6) . . . . ?
C26 C21 C22 C23 -172.0(6) . . . . ?
C26 C21 C22 C27 2.4(10) . . . . ?
C26 C21 C25 Mo2 -125.3(7) . . . . ?
C26 C21 C25 C24 172.7(6) . . . . ?
C26 C21 C25 C30 -3.8(11) . . . . ?
C27 C22 C23 Mo2 120.2(7) . . . . ?
C27 C22 C23 C24 -175.0(6) . . . . ?
C27 C22 C23 C28 -2.0(11) . . . . ?
C28 C23 C24 Mo2 122.1(6) . . . . ?
C28 C23 C24 C25 -171.5(6) . . . . ?
C28 C23 C24 C29 -1.0(10) . . . . ?
C29 C24 C25 Mo2 124.6(7) . . . . ?
C29 C24 C25 C21 -172.3(6) . . . . ?
C29 C24 C25 C30 4.1(11) . . . . ?
C31 C32 C33 Mo3 -65.4(5) . . . . ?
C31 C32 C33 C34 -1.8(8) . . . . ?
C31 C32 C33 C38 167.7(6) . . . . ?
C32 C31 C35 Mo3 63.6(5) . . . . ?
C32 C31 C35 C34 0.5(8) . . . . ?
C32 C31 C35 C40 -173.0(7) . . . . ?
C32 C33 C34 Mo3 -64.2(5) . . . . ?
C32 C33 C34 C35 2.1(8) . . . . ?
C32 C33 C34 C39 174.5(6) . . . . ?
C33 C34 C35 Mo3 -65.8(5) . . . . ?
C33 C34 C35 C31 -1.6(8) . . . . ?
C33 C34 C35 C40 172.1(6) . . . . ?
C35 C31 C32 Mo3 -64.0(5) . . . . ?
C35 C31 C32 C33 0.8(8) . . . . ?
C35 C31 C32 C37 172.6(6) . . . . ?
C36 C31 C32 Mo3 131.4(7) . . . . ?
C36 C31 C32 C33 -163.9(7) . . . . ?
C36 C31 C32 C37 7.9(11) . . . . ?
C36 C31 C35 Mo3 -132.7(8) . . . . ?
C36 C31 C35 C34 164.2(7) . . . . ?
C36 C31 C35 C40 -9.3(12) . . . . ?
C37 C32 C33 Mo3 123.3(7) . . . . ?
C37 C32 C33 C34 -173.0(7) . . . . ?
C37 C32 C33 C38 -3.6(12) . . . . ?
C38 C33 C34 Mo3 126.1(6) . . . . ?
C38 C33 C34 C35 -167.6(6) . . . . ?
C38 C33 C34 C39 4.7(11) . . . . ?
C39 C34 C35 Mo3 122.0(7) . . . . ?
C39 C34 C35 C31 -173.8(6) . . . . ?
C39 C34 C35 C40 -0.1(11) . . . . ?
C41 C42 C43 C44 1.1(11) . . . . ?
C42 C41 C46 C45 0.3(10) . . . . ?
C42 C43 C44 C45 -0.7(12) . . . . ?
C43 C44 C45 C46 0.0(12) . . . . ?
C44 C45 C46 C41 0.1(11) . . . . ?
C46 C41 C42 C43 -0.9(10) . . . . ?
C47 C48 C49 C50 3(4) . . . . ?
C47 C48' C49' C50' 1(5) . . . . ?
C48 C47 C52 C51 5(3) . . . . ?
C48 C49 C50 C51 -1(3) . . . . ?
C49 C50 C51 C52 1(3) . . . . ?
C50 C51 C52 C47 -3(3) . . . . ?
C52 C47 C48 C49 -5(4) . . . . ?
C53 C54 C55 C56 -2(3) . . . . ?
C54 C53 C58 C57 3(3) . . . . ?
C54 C55 C56 C57 3(3) . . . . ?
C55 C56 C57 C58 -2(3) . . . . ?
C56 C57 C58 C53 -1(3) . . . . ?
C58 C53 C54 C55 -1(3) . . . . ?
C48' C47 C52' C51' -3(4) . . . . ?
C48' C49' C50' C51' -1(4) . . . . ?
C49' C50' C51' C52' 0(4) . . . . ?
C50' C51' C52' C47 2(4) . . . . ?
C52' C47 C48' C49' 1(5) . . . . ?
C53A C54A C55A C56A 0(6) . . . . ?
C54A C53A C58A C57A 2(6) . . . . ?
C54A C55A C56A C57A 0(6) . . . . ?
C55A C56A C57A C58A 1(6) . . . . ?
C56A C57A C58A C53A -2(6) . . . . ?
C58A C53A C54A C55A -1(5) . . . . ?

_olex2_submission_original_sample_id matkp19
_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 2.170
_oxdiff_exptl_absorpt_empirical_full_min 0.720
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matkp25
_database_code_depnum_ccdc_archive 'CCDC 2388774'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-10-04 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_vrf_PLAT301_matkp25             
;
PROBLEM: _G Main Residue Disorder ..............(Resd    1) .. 19% 
RESPONSE: Decamethylcyclopentadienyl (Cp*) ligand C1-C10 is modeled
as disordered over three positions (0.518(3):0.252(3):0.230(3)).
;

_vrf_PLAT860_matkp25             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 634 
RESPONSE: Analogous bond lengths and angles among the disordered
Cp* ligand were restrained to be similar. Anisotropis displacement
parameters for proximal atoms were restrained to be similar and
restrained toward the expected motion relative to bond direction.
;

_audit_creation_date             2024-08-27
_audit_creation_method           
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H72 Mo3 O3 S4 U'
_chemical_formula_sum            'C42 H72 Mo3 O3 S4 U'
_chemical_formula_weight         1279.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.97728(7)
_cell_length_b                   17.85746(11)
_cell_length_c                   24.61165(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.2794(6)
_cell_angle_gamma                90
_cell_volume                     4795.59(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46310
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.4510
_cell_measurement_theta_min      3.0080
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.209
_exptl_absorpt_coefficient_mu    17.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38466
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 15 0.0055
1 -5 -15 0.0055
-6 3 -5 0.0648
6 -5 5 0.0410
0 -10 7 0.0323
0 10 -7 0.0323
7 3 3 0.0525
-6 -5 -1 0.0673

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
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
-0.9866 4.7904 14.5402 -0.1826 0.9831 -0.0090
0.9866 -4.7904 -14.5402 0.1826 -0.9831 0.0090
-6.2595 3.3528 -4.5027 -0.9434 -0.2797 -0.1781
5.5737 -5.2128 5.4748 0.8928 0.2646 0.3646
0.1117 -10.4234 6.8987 0.2622 0.0770 0.9619
-0.1117 10.4234 -6.8987 -0.2622 -0.0770 -0.9619
6.6898 2.5762 2.5452 0.8690 0.3607 -0.3387
-6.4199 -4.7082 -0.8618 -0.7806 -0.3242 0.5344

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0275
_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       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80766
_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         80.182
_diffrn_reflns_theta_min         3.064
_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    -26.00  27.00   0.50    0.33    --  -47.28  34.00-157.00  106
  2  ω   -121.00 -34.00   0.50    0.33    --  -47.28 -34.00  45.00  174
  3  ω     34.00 121.00   0.50    0.33    --   47.28  34.00-157.00  174
  4  ω    -26.00  52.00   0.50    0.33    --   47.28 -34.00  45.00  156
  5  ω   -165.00 -79.00   0.50    1.32    --  -91.75 -34.00  45.00  172
  6  ω    100.00 178.00   0.50    1.32    --  113.25  34.00-157.00  156
  7  ω    -14.00  28.00   0.50    0.33    --  -47.28  19.00   0.00   84
  8  ω    -14.00  28.00   0.50    0.33    --  -47.28  19.00 -30.00   84
  9  ω    -86.00 -13.00   0.50    0.33    --  -47.28 125.00 -30.00  146
 10  ω    -58.00 -19.00   0.50    1.32    --  -91.75  61.00  60.00   78
 11  ω    -58.00 -19.00   0.50    1.32    --  -91.75  61.00   0.00   78
 12  ω     42.00  84.00   0.50    1.32    --  113.25 -61.00 -90.00   84
 13  ω     42.00  84.00   0.50    1.32    --  113.25 -61.00 120.00   84
 14  ω     42.00 106.00   0.50    1.32    --  113.25 -94.00 150.00  128
 15  ω     42.00  84.00   0.50    1.32    --  113.25 -61.00-120.00   84
 16  ω     42.00 106.00   0.50    1.32    --  113.25 -94.00 -90.00  128
 17  ω     42.00  84.00   0.50    1.32    --  113.25 -61.00  90.00   84
 18  ω     42.00  84.00   0.50    1.32    --  113.25 -61.00  60.00   84
 19  ω    100.00 178.00   0.50    1.32    --  113.25  15.00 -30.00  156
 20  ω     44.00 111.00   0.50    1.32    --  113.25-125.00 -60.00  134
 21  ω    101.00 178.00   0.50    1.32    --  113.25  30.00-120.00  154
 22  ω     42.00  84.00   0.50    1.32    --  113.25 -61.00  30.00   84
 23  ω     44.00 111.00   0.50    1.32    --  113.25-125.00 -60.00  134
 24  ω     42.00  84.00   0.50    1.32    --  113.25 -61.00 150.00   84
 25  ω     42.00  84.00   0.50    1.32    --  113.25 -61.00-180.00   84
 26  ω     42.00 106.00   0.50    1.32    --  113.25 -94.00 120.00  128
 27  ω    101.00 178.00   0.50    1.32    --  113.25  30.00  90.00  154
 28  ω    101.00 178.00   0.50    1.32    --  113.25  30.00  90.00  154
 29  ω     42.00  84.00   0.50    1.32    --  113.25 -61.00 -60.00   84
 30  ω     42.00 106.00   0.50    1.32    --  113.25 -94.00-180.00  128
 31  ω     42.00 106.00   0.50    1.32    --  113.25 -94.00  30.00  128
 32  ω     25.00 119.00   0.50    0.33    --   47.28  77.00   0.00  188
 33  ω     25.00 119.00   0.50    0.33    --   47.28  77.00  90.00  188
 34  ω     25.00 119.00   0.50    0.33    --   47.28  77.00 -90.00  188
 35  ω     34.00  93.00   0.50    0.33    --   47.28-125.00-120.00  118
 36  ω     25.00 119.00   0.50    0.33    --   47.28  77.00 -30.00  188
 37  ω     25.00 119.00   0.50    0.33    --   47.28  77.00-150.00  188
 38  ω    101.00 178.00   0.50    1.32    --  113.25  30.00 150.00  154
 39  ω    101.00 139.00   0.50    1.32    --  113.25  30.00 -90.00   76
 40  ω    100.00 178.00   0.50    1.32    --  113.25  15.00  30.00  156
;
_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      0.1366723000
_diffrn_orient_matrix_UB_12      -0.0212383000
_diffrn_orient_matrix_UB_13      0.0037097000
_diffrn_orient_matrix_UB_21      0.0194900000
_diffrn_orient_matrix_UB_22      0.0315655000
_diffrn_orient_matrix_UB_23      0.0585381000
_diffrn_orient_matrix_UB_31      -0.0295073000
_diffrn_orient_matrix_UB_32      -0.0774498000
_diffrn_orient_matrix_UB_33      0.0228936000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9238
_reflns_number_total             10319
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         10319
_refine_ls_number_restraints     634
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+10.2427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0599
_refine_special_details          
;
Decamethylcyclopentadienyl (Cp*) ligand C1-C10 is modeled as
disordered over three positions (0.518(3):0.252(3):0.230(3)).
Analogous bond lengths and angles among the disordered Cp*
ligand were restrained to be similar. Anisotropis displacement
parameters for proximal atoms were restrained to be similar and
restrained toward the expected motion relative to bond direction.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.2A
All non-hydrogen atoms have similar U: within 0.4A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 0.4A
Uanis(C5B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C5, C4, C3, C2, C1} sigma for 1-2: 0.02, 1-3: 0.04
{C2, C3, C4, C5, C1} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C1, C2, C3, C4, C5}
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A}
{C7, C8, C9, C10, C6} sigma for 1-2: 0.02, 1-3: 0.04
{C10, C9, C8, C7, C6} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C6, C7, C8, C9, C10}
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B}
5. Others
 1*[Sof(C1)+Sof(C2)+Sof(C3)+Sof(C4)+Sof(C5)+Sof(C6)+Sof(H6A)+Sof(H6B)+Sof(H6C)+
 Sof(C7)+Sof(H7A)+Sof(H7B)+Sof(H7C)+Sof(C8)+Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+
 Sof(H9A)+Sof(H9B)+Sof(H9C)+Sof(C10)+Sof(H10A)+Sof(H10B)+Sof(H10C)]+1*[Sof(C1A)+
 Sof(C2A)+Sof(C3A)+Sof(C4A)+Sof(C5A)+Sof(C6A)+Sof(H6D)+Sof(H6E)+Sof(H6F)+
 Sof(C7A)+Sof(H7D)+Sof(H7E)+Sof(H7F)+Sof(C8A)+Sof(H8D)+Sof(H8E)+Sof(H8F)+
 Sof(C9A)+Sof(H9D)+Sof(H9E)+Sof(H9F)+Sof(C10A)+Sof(H10D)+Sof(H10E)+Sof(H10F)]+1*
 [Sof(C1B)+Sof(C2B)+Sof(C3B)+Sof(C4B)+Sof(C5B)+Sof(C6B)+Sof(H6G)+Sof(H6H)+
 Sof(H6I)+Sof(C7B)+Sof(H7G)+Sof(H7H)+Sof(H7I)+Sof(C8B)+Sof(H8G)+Sof(H8H)+
 Sof(H8I)+Sof(C9B)+Sof(H9G)+Sof(H9H)+Sof(H9I)+Sof(C10B)+Sof(H10G)+Sof(H10H)+
 Sof(H10I)]=1 with esd of 0.0001
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(H6D)=Sof(H6E)=
 Sof(H6F)=Sof(C7A)=Sof(H7D)=Sof(H7E)=Sof(H7F)=Sof(C8A)=Sof(H8D)=Sof(H8E)=
 Sof(H8F)=Sof(C9A)=Sof(H9D)=Sof(H9E)=Sof(H9F)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=FVAR(2)
 Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(C6B)=Sof(H6G)=Sof(H6H)=
 Sof(H6I)=Sof(C7B)=Sof(H7G)=Sof(H7H)=Sof(H7I)=Sof(C8B)=Sof(H8G)=Sof(H8H)=
 Sof(H8I)=Sof(C9B)=Sof(H9G)=Sof(H9H)=Sof(H9I)=Sof(C10B)=Sof(H10G)=Sof(H10H)=
 Sof(H10I)=FVAR(3)
6.a 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), C6A(H6D,H6E,H6F), C7A(H7D,H7E,H7F), C8A(H8D,H8E,H8F), C9A(H9D,H9E,
 H9F), C10A(H10D,H10E,H10F), C6B(H6G,H6H,H6I), C7B(H7G,H7H,H7I), C8B(H8G,H8H,
 H8I), C9B(H9G,H9H,H9I), C10B(H10G,H10H,H10I), 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), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.38016(2) 0.24941(2) 0.71192(2) 0.01836(4) Uani 1 1 d . . . . .
Mo1 Mo 0.34006(2) 0.17090(2) 0.57492(2) 0.01852(6) Uani 1 1 d . . . . .
Mo2 Mo 0.37729(2) 0.32200(2) 0.57341(2) 0.01551(6) Uani 1 1 d . . . . .
Mo3 Mo 0.14128(2) 0.26779(2) 0.59147(2) 0.01611(6) Uani 1 1 d . . . . .
S1 S 0.51010(7) 0.23486(4) 0.62429(3) 0.01927(15) Uani 1 1 d . . . . .
S2 S 0.21300(8) 0.16410(5) 0.64708(4) 0.02180(16) Uani 1 1 d . . . . .
S3 S 0.26114(7) 0.35586(4) 0.64596(3) 0.01726(15) Uani 1 1 d . . . . .
S4 S 0.23997(7) 0.25508(5) 0.51319(3) 0.01833(15) Uani 1 1 d . . . . .
O1 O 0.4885(3) 0.16335(16) 0.74874(11) 0.0296(6) Uani 1 1 d . . . . .
O2 O 0.4879(2) 0.33547(15) 0.74946(11) 0.0275(6) Uani 1 1 d . . . . .
O3 O 0.2545(3) 0.24970(14) 0.76931(11) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.2889(8) 0.0395(6) 0.5581(4) 0.0236(19) Uani 0.518(3) 1 d D U P A 1
C2 C 0.4073(10) 0.0441(5) 0.5880(3) 0.0251(19) Uani 0.518(3) 1 d D U P A 1
C3 C 0.4856(7) 0.0791(6) 0.5536(5) 0.031(2) Uani 0.518(3) 1 d D U P A 1
C4 C 0.4147(9) 0.1000(6) 0.5043(4) 0.027(2) Uani 0.518(3) 1 d D U P A 1
C5 C 0.2911(9) 0.0761(12) 0.5074(5) 0.0248(16) Uani 0.518(3) 1 d D U P A 1
C6 C 0.1787(9) 0.0015(6) 0.5766(4) 0.040(2) Uani 0.518(3) 1 d D U P A 1
H6A H 0.176161 -0.050710 0.564258 0.060 Uiso 0.518(3) 1 calc R U P A 1
H6B H 0.104288 0.027408 0.561043 0.060 Uiso 0.518(3) 1 calc R U P A 1
H6C H 0.183833 0.002961 0.616593 0.060 Uiso 0.518(3) 1 calc R U P A 1
C7 C 0.4399(12) 0.0092(5) 0.6430(4) 0.054(3) Uani 0.518(3) 1 d D U P A 1
H7A H 0.369642 0.012458 0.664220 0.081 Uiso 0.518(3) 1 calc R U P A 1
H7B H 0.509856 0.035783 0.662266 0.081 Uiso 0.518(3) 1 calc R U P A 1
H7C H 0.461618 -0.043499 0.638427 0.081 Uiso 0.518(3) 1 calc R U P A 1
C8 C 0.6214(8) 0.0871(5) 0.5658(6) 0.058(3) Uani 0.518(3) 1 d D U P A 1
H8A H 0.645407 0.076307 0.604569 0.087 Uiso 0.518(3) 1 calc R U P A 1
H8B H 0.645427 0.138395 0.557682 0.087 Uiso 0.518(3) 1 calc R U P A 1
H8C H 0.662369 0.051885 0.543288 0.087 Uiso 0.518(3) 1 calc R U P A 1
C9 C 0.4679(12) 0.1349(6) 0.4564(5) 0.055(3) Uani 0.518(3) 1 d D U P A 1
H9A H 0.402969 0.160634 0.433095 0.082 Uiso 0.518(3) 1 calc R U P A 1
H9B H 0.503865 0.095700 0.435298 0.082 Uiso 0.518(3) 1 calc R U P A 1
H9C H 0.531519 0.170949 0.469764 0.082 Uiso 0.518(3) 1 calc R U P A 1
C10 C 0.1938(10) 0.0778(6) 0.4606(4) 0.039(2) Uani 0.518(3) 1 d D U P A 1
H10A H 0.202689 0.034350 0.437031 0.059 Uiso 0.518(3) 1 calc R U P A 1
H10B H 0.201127 0.123890 0.439544 0.059 Uiso 0.518(3) 1 calc R U P A 1
H10C H 0.113237 0.076331 0.474230 0.059 Uiso 0.518(3) 1 calc R U P A 1
C1A C 0.3382(16) 0.0397(11) 0.5747(7) 0.022(3) Uani 0.252(3) 1 d D U P A 2
C2A C 0.4616(19) 0.063(4) 0.5740(14) 0.020(3) Uani 0.252(3) 1 d D U P A 2
C3A C 0.4729(13) 0.0994(18) 0.5234(8) 0.019(2) Uani 0.252(3) 1 d D U P A 2
C4A C 0.3547(15) 0.1016(9) 0.4934(5) 0.020(3) Uani 0.252(3) 1 d D U P A 2
C5A C 0.2720(11) 0.0654(11) 0.5254(8) 0.022(3) Uani 0.252(3) 1 d D U P A 2
C6A C 0.286(3) -0.0084(10) 0.6160(10) 0.061(6) Uani 0.252(3) 1 d D U P A 2
H6D H 0.333974 -0.001420 0.651744 0.091 Uiso 0.252(3) 1 calc R U P A 2
H6E H 0.290291 -0.061025 0.605086 0.091 Uiso 0.252(3) 1 calc R U P A 2
H6F H 0.200857 0.005672 0.618443 0.091 Uiso 0.252(3) 1 calc R U P A 2
C7A C 0.564(2) 0.0438(18) 0.6171(11) 0.046(7) Uani 0.252(3) 1 d D U P A 2
H7D H 0.639969 0.067588 0.608135 0.070 Uiso 0.252(3) 1 calc R U P A 2
H7E H 0.575435 -0.010581 0.618865 0.070 Uiso 0.252(3) 1 calc R U P A 2
H7F H 0.544357 0.062266 0.652626 0.070 Uiso 0.252(3) 1 calc R U P A 2
C8A C 0.5910(15) 0.1262(12) 0.5055(10) 0.036(5) Uani 0.252(3) 1 d D U P A 2
H8D H 0.644539 0.144192 0.537308 0.054 Uiso 0.252(3) 1 calc R U P A 2
H8E H 0.574714 0.167188 0.479208 0.054 Uiso 0.252(3) 1 calc R U P A 2
H8F H 0.631184 0.084933 0.488238 0.054 Uiso 0.252(3) 1 calc R U P A 2
C9A C 0.335(2) 0.1281(11) 0.4344(6) 0.046(5) Uani 0.252(3) 1 d D U P A 2
H9D H 0.247410 0.124852 0.421100 0.069 Uiso 0.252(3) 1 calc R U P A 2
H9E H 0.381804 0.096472 0.411724 0.069 Uiso 0.252(3) 1 calc R U P A 2
H9F H 0.362091 0.180189 0.432254 0.069 Uiso 0.252(3) 1 calc R U P A 2
C10A C 0.1421(14) 0.0472(11) 0.5050(12) 0.062(6) Uani 0.252(3) 1 d D U P A 2
H10D H 0.091811 0.048846 0.535546 0.093 Uiso 0.252(3) 1 calc R U P A 2
H10E H 0.138193 -0.003079 0.488965 0.093 Uiso 0.252(3) 1 calc R U P A 2
H10F H 0.111262 0.083842 0.477259 0.093 Uiso 0.252(3) 1 calc R U P A 2
C1B C 0.3606(16) 0.0418(15) 0.5938(7) 0.020(3) Uani 0.230(3) 1 d D U P A 3
C2B C 0.4706(18) 0.068(4) 0.5748(15) 0.020(3) Uani 0.230(3) 1 d D U P A 3
C3B C 0.4430(18) 0.096(2) 0.5205(9) 0.020(2) Uani 0.230(3) 1 d D U P A 3
C4B C 0.316(2) 0.082(3) 0.5046(10) 0.0251(17) Uani 0.230(3) 1 d D U P A 3
C5B C 0.2647(14) 0.0529(17) 0.5509(9) 0.023(2) Uani 0.230(3) 1 d D U P A 3
C6B C 0.346(2) 0.0021(11) 0.6462(8) 0.040(5) Uani 0.230(3) 1 d D U P A 3
H6G H 0.375607 -0.049513 0.644109 0.059 Uiso 0.230(3) 1 calc R U P A 3
H6H H 0.259598 0.001793 0.652486 0.059 Uiso 0.230(3) 1 calc R U P A 3
H6I H 0.394176 0.028065 0.676510 0.059 Uiso 0.230(3) 1 calc R U P A 3
C7B C 0.5969(17) 0.0618(19) 0.6050(12) 0.034(5) Uani 0.230(3) 1 d D U P A 3
H7G H 0.594199 0.075531 0.643368 0.051 Uiso 0.230(3) 1 calc R U P A 3
H7H H 0.652755 0.095597 0.588414 0.051 Uiso 0.230(3) 1 calc R U P A 3
H7I H 0.626048 0.010154 0.602749 0.051 Uiso 0.230(3) 1 calc R U P A 3
C8B C 0.535(3) 0.1289(15) 0.4871(12) 0.051(6) Uani 0.230(3) 1 d D U P A 3
H8G H 0.492611 0.159295 0.457649 0.077 Uiso 0.230(3) 1 calc R U P A 3
H8H H 0.580178 0.088569 0.471275 0.077 Uiso 0.230(3) 1 calc R U P A 3
H8I H 0.592011 0.160476 0.510303 0.077 Uiso 0.230(3) 1 calc R U P A 3
C9B C 0.248(3) 0.1016(16) 0.4494(8) 0.055(6) Uani 0.230(3) 1 d D U P A 3
H9G H 0.160094 0.104891 0.452751 0.083 Uiso 0.230(3) 1 calc R U P A 3
H9H H 0.262570 0.062818 0.422650 0.083 Uiso 0.230(3) 1 calc R U P A 3
H9I H 0.277502 0.149904 0.437219 0.083 Uiso 0.230(3) 1 calc R U P A 3
C10B C 0.1384(15) 0.0218(13) 0.5501(12) 0.045(5) Uani 0.230(3) 1 d D U P A 3
H10G H 0.098818 0.043159 0.580341 0.068 Uiso 0.230(3) 1 calc R U P A 3
H10H H 0.142721 -0.032753 0.553926 0.068 Uiso 0.230(3) 1 calc R U P A 3
H10I H 0.090666 0.034683 0.515312 0.068 Uiso 0.230(3) 1 calc R U P A 3
C11 C -0.0622(3) 0.2328(2) 0.60380(16) 0.0253(7) Uani 1 1 d . . . . .
C12 C -0.0540(3) 0.2397(2) 0.54684(16) 0.0278(8) Uani 1 1 d . . . . .
C13 C -0.0282(3) 0.3164(2) 0.53514(15) 0.0261(8) Uani 1 1 d . . . . .
C14 C -0.0197(3) 0.3562(2) 0.58507(14) 0.0213(7) Uani 1 1 d . . . . .
C15 C -0.0387(3) 0.3044(2) 0.62787(14) 0.0219(7) Uani 1 1 d . . . . .
C16 C -0.0995(4) 0.1648(3) 0.6332(2) 0.0371(10) Uani 1 1 d . . . . .
H16A H -0.084505 0.120007 0.611906 0.056 Uiso 1 1 calc R U . . .
H16B H -0.186936 0.167937 0.637834 0.056 Uiso 1 1 calc R U . . .
H16C H -0.051658 0.161793 0.669157 0.056 Uiso 1 1 calc R U . . .
C17 C -0.0837(4) 0.1803(3) 0.5043(2) 0.0431(11) Uani 1 1 d . . . . .
H17A H -0.030305 0.186100 0.475195 0.065 Uiso 1 1 calc R U . . .
H17B H -0.169509 0.185286 0.488872 0.065 Uiso 1 1 calc R U . . .
H17C H -0.070873 0.130790 0.521112 0.065 Uiso 1 1 calc R U . . .
C18 C -0.0274(4) 0.3490(3) 0.47887(16) 0.0375(10) Uani 1 1 d . . . . .
H18A H 0.012015 0.398335 0.481559 0.056 Uiso 1 1 calc R U . . .
H18B H -0.111847 0.354266 0.461726 0.056 Uiso 1 1 calc R U . . .
H18C H 0.018101 0.315807 0.456653 0.056 Uiso 1 1 calc R U . . .
C19 C -0.0047(4) 0.4394(2) 0.59237(17) 0.0307(8) Uani 1 1 d . . . . .
H19A H 0.058362 0.449537 0.622819 0.046 Uiso 1 1 calc R U . . .
H19B H -0.082654 0.461384 0.600268 0.046 Uiso 1 1 calc R U . . .
H19C H 0.019912 0.461459 0.558793 0.046 Uiso 1 1 calc R U . . .
C20 C -0.0466(4) 0.3256(2) 0.68634(16) 0.0305(8) Uani 1 1 d . . . . .
H20A H -0.020062 0.283305 0.710106 0.046 Uiso 1 1 calc R U . . .
H20B H -0.131505 0.338547 0.691237 0.046 Uiso 1 1 calc R U . . .
H20C H 0.006465 0.368810 0.695881 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4452(3) 0.3778(2) 0.49523(15) 0.0254(7) Uani 1 1 d . . . . .
C22 C 0.5480(3) 0.3686(2) 0.53427(15) 0.0228(7) Uani 1 1 d . . . . .
C23 C 0.5305(3) 0.4142(2) 0.58065(15) 0.0255(7) Uani 1 1 d . . . . .
C24 C 0.4169(3) 0.4537(2) 0.56800(16) 0.0253(8) Uani 1 1 d . . . . .
C25 C 0.3645(3) 0.4297(2) 0.51631(16) 0.0248(7) Uani 1 1 d . . . . .
C26 C 0.4274(4) 0.3457(3) 0.43797(17) 0.0362(9) Uani 1 1 d . . . . .
H26A H 0.490281 0.307748 0.434034 0.054 Uiso 1 1 calc R U . . .
H26B H 0.434424 0.385919 0.411365 0.054 Uiso 1 1 calc R U . . .
H26C H 0.346043 0.322790 0.431438 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6610(4) 0.3238(2) 0.5277(2) 0.0369(10) Uani 1 1 d . . . . .
H27A H 0.685507 0.295879 0.561422 0.055 Uiso 1 1 calc R U . . .
H27B H 0.727462 0.357581 0.520136 0.055 Uiso 1 1 calc R U . . .
H27C H 0.643990 0.288603 0.497257 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6195(4) 0.4247(3) 0.63067(18) 0.0382(10) Uani 1 1 d . . . . .
H28A H 0.575929 0.421556 0.663283 0.057 Uiso 1 1 calc R U . . .
H28B H 0.658649 0.473872 0.629342 0.057 Uiso 1 1 calc R U . . .
H28C H 0.682203 0.385447 0.632111 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3648(4) 0.5138(2) 0.60132(19) 0.0366(10) Uani 1 1 d . . . . .
H29A H 0.277318 0.504306 0.602993 0.055 Uiso 1 1 calc R U . . .
H29B H 0.375273 0.562660 0.584332 0.055 Uiso 1 1 calc R U . . .
H29C H 0.407649 0.513602 0.638400 0.055 Uiso 1 1 calc R U . . .
C30 C 0.2518(4) 0.4617(2) 0.48463(19) 0.0359(10) Uani 1 1 d . . . . .
H30A H 0.209775 0.422370 0.461930 0.054 Uiso 1 1 calc R U . . .
H30B H 0.275208 0.502392 0.461201 0.054 Uiso 1 1 calc R U . . .
H30C H 0.196738 0.481073 0.510084 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5917(4) 0.1290(3) 0.77880(17) 0.0356(9) Uani 1 1 d . . . . .
C32 C 0.6073(7) 0.1595(5) 0.8350(2) 0.107(4) Uani 1 1 d . . . . .
H32A H 0.620903 0.213626 0.833687 0.161 Uiso 1 1 calc R U . . .
H32B H 0.677884 0.135507 0.855888 0.161 Uiso 1 1 calc R U . . .
H32C H 0.533263 0.149392 0.852783 0.161 Uiso 1 1 calc R U . . .
C33 C 0.7012(5) 0.1412(5) 0.7482(3) 0.088(3) Uani 1 1 d . . . . .
H33A H 0.680866 0.126784 0.709900 0.132 Uiso 1 1 calc R U . . .
H33B H 0.769742 0.110629 0.764615 0.132 Uiso 1 1 calc R U . . .
H33C H 0.724512 0.194212 0.750240 0.132 Uiso 1 1 calc R U . . .
C34 C 0.5675(7) 0.0455(4) 0.7812(3) 0.082(2) Uani 1 1 d . . . . .
H34A H 0.491420 0.036763 0.797696 0.123 Uiso 1 1 calc R U . . .
H34B H 0.635781 0.021043 0.803408 0.123 Uiso 1 1 calc R U . . .
H34C H 0.559740 0.024709 0.744160 0.123 Uiso 1 1 calc R U . . .
C35 C 0.5218(4) 0.3936(2) 0.78754(17) 0.0361(9) Uani 1 1 d . . . . .
C36 C 0.4846(4) 0.3714(3) 0.84270(18) 0.0402(10) Uani 1 1 d . . . . .
H36A H 0.395958 0.362650 0.839533 0.060 Uiso 1 1 calc R U . . .
H36B H 0.505961 0.411667 0.869081 0.060 Uiso 1 1 calc R U . . .
H36C H 0.527755 0.325464 0.855226 0.060 Uiso 1 1 calc R U . . .
C37 C 0.6612(5) 0.4035(4) 0.7912(2) 0.0609(16) Uani 1 1 d . . . . .
H37A H 0.701527 0.356709 0.803726 0.091 Uiso 1 1 calc R U . . .
H37B H 0.686591 0.443703 0.817139 0.091 Uiso 1 1 calc R U . . .
H37C H 0.684656 0.416553 0.755083 0.091 Uiso 1 1 calc R U . . .
C38 C 0.4564(7) 0.4651(3) 0.7673(2) 0.0628(17) Uani 1 1 d . . . . .
H38A H 0.481712 0.478787 0.731627 0.094 Uiso 1 1 calc R U . . .
H38B H 0.477644 0.505575 0.793452 0.094 Uiso 1 1 calc R U . . .
H38C H 0.367571 0.456846 0.763659 0.094 Uiso 1 1 calc R U . . .
C39 C 0.1841(4) 0.2274(2) 0.81168(15) 0.0296(8) Uani 1 1 d . . . . .
C40 C 0.2697(4) 0.1956(3) 0.85859(18) 0.0426(11) Uani 1 1 d . . . . .
H40A H 0.313935 0.152615 0.845652 0.064 Uiso 1 1 calc R U . . .
H40B H 0.221912 0.179492 0.887889 0.064 Uiso 1 1 calc R U . . .
H40C H 0.328498 0.234159 0.872550 0.064 Uiso 1 1 calc R U . . .
C41 C 0.0923(4) 0.1685(3) 0.78949(18) 0.0397(10) Uani 1 1 d . . . . .
H41A H 0.037043 0.189864 0.759493 0.060 Uiso 1 1 calc R U . . .
H41B H 0.044534 0.151913 0.818669 0.060 Uiso 1 1 calc R U . . .
H41C H 0.135898 0.125640 0.775968 0.060 Uiso 1 1 calc R U . . .
C42 C 0.1184(5) 0.2965(3) 0.83117(19) 0.0432(11) Uani 1 1 d . . . . .
H42A H 0.179276 0.333363 0.846145 0.065 Uiso 1 1 calc R U . . .
H42B H 0.067123 0.281810 0.859557 0.065 Uiso 1 1 calc R U . . .
H42C H 0.066870 0.318671 0.800276 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 S1 2.7252(8) . ?
U1 S2 2.7558(8) . ?
U1 S3 2.7371(8) . ?
U1 O1 2.089(3) . ?
U1 O2 2.092(3) . ?
U1 O3 2.080(3) . ?
Mo1 S1 2.4019(9) . ?
Mo1 S2 2.3782(9) . ?
Mo1 S4 2.3261(8) . ?
Mo1 C1 2.438(11) . ?
Mo1 C2 2.393(9) . ?
Mo1 C3 2.388(10) . ?
Mo1 C4 2.368(11) . ?
Mo1 C5 2.39(2) . ?
Mo1 C1A 2.343(19) . ?
Mo1 C2A 2.35(6) . ?
Mo1 C3A 2.40(3) . ?
Mo1 C4A 2.378(15) . ?
Mo1 C5A 2.322(18) . ?
Mo1 C1B 2.36(2) . ?
Mo1 C2B 2.33(7) . ?
Mo1 C3B 2.28(4) . ?
Mo1 C4B 2.35(5) . ?
Mo1 C5B 2.32(3) . ?
Mo2 S1 2.3907(8) . ?
Mo2 S3 2.3827(8) . ?
Mo2 S4 2.3256(8) . ?
Mo2 C21 2.359(4) . ?
Mo2 C22 2.351(3) . ?
Mo2 C23 2.347(3) . ?
Mo2 C24 2.399(3) . ?
Mo2 C25 2.377(4) . ?
Mo3 S2 2.3846(9) . ?
Mo3 S3 2.3701(8) . ?
Mo3 S4 2.3225(8) . ?
Mo3 C11 2.371(3) . ?
Mo3 C12 2.353(3) . ?
Mo3 C13 2.360(3) . ?
Mo3 C14 2.362(3) . ?
Mo3 C15 2.350(3) . ?
O1 C31 1.422(4) . ?
O2 C35 1.421(5) . ?
O3 C39 1.421(4) . ?
C1 C2 1.425(9) . ?
C1 C5 1.413(9) . ?
C1 C6 1.500(10) . ?
C2 C3 1.416(10) . ?
C2 C7 1.497(11) . ?
C3 C4 1.418(10) . ?
C3 C8 1.495(11) . ?
C4 C5 1.432(9) . ?
C4 C9 1.506(11) . ?
C5 C10 1.483(10) . ?
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 . ?
C1A C2A 1.417(12) . ?
C1A C5A 1.420(12) . ?
C1A C6A 1.491(15) . ?
C2A C3A 1.424(12) . ?
C2A C7A 1.499(14) . ?
C3A C4A 1.421(12) . ?
C3A C8A 1.494(14) . ?
C4A C5A 1.421(12) . ?
C4A C9A 1.522(15) . ?
C5A C10A 1.494(14) . ?
C6A H6D 0.9800 . ?
C6A H6E 0.9800 . ?
C6A H6F 0.9800 . ?
C7A H7D 0.9800 . ?
C7A H7E 0.9800 . ?
C7A H7F 0.9800 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C1B C2B 1.422(12) . ?
C1B C5B 1.420(13) . ?
C1B C6B 1.495(15) . ?
C2B C3B 1.426(12) . ?
C2B C7B 1.504(15) . ?
C3B C4B 1.425(13) . ?
C3B C8B 1.490(16) . ?
C4B C5B 1.423(13) . ?
C4B C9B 1.523(16) . ?
C5B C10B 1.491(15) . ?
C6B H6G 0.9800 . ?
C6B H6H 0.9800 . ?
C6B H6I 0.9800 . ?
C7B H7G 0.9800 . ?
C7B H7H 0.9800 . ?
C7B H7I 0.9800 . ?
C8B H8G 0.9800 . ?
C8B H8H 0.9800 . ?
C8B H8I 0.9800 . ?
C9B H9G 0.9800 . ?
C9B H9H 0.9800 . ?
C9B H9I 0.9800 . ?
C10B H10G 0.9800 . ?
C10B H10H 0.9800 . ?
C10B H10I 0.9800 . ?
C11 C12 1.420(5) . ?
C11 C15 1.420(5) . ?
C11 C16 1.494(6) . ?
C12 C13 1.433(6) . ?
C12 C17 1.501(5) . ?
C13 C14 1.414(5) . ?
C13 C18 1.504(5) . ?
C14 C15 1.435(5) . ?
C14 C19 1.503(5) . ?
C15 C20 1.500(5) . ?
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 1.409(5) . ?
C21 C25 1.418(5) . ?
C21 C26 1.514(5) . ?
C22 C23 1.433(5) . ?
C22 C27 1.500(5) . ?
C23 C24 1.437(5) . ?
C23 C28 1.497(5) . ?
C24 C25 1.405(6) . ?
C24 C29 1.501(5) . ?
C25 C30 1.502(5) . ?
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 1.479(7) . ?
C31 C33 1.502(7) . ?
C31 C34 1.518(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.513(6) . ?
C35 C37 1.534(7) . ?
C35 C38 1.521(7) . ?
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 C40 1.517(6) . ?
C39 C41 1.517(6) . ?
C39 C42 1.534(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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 82.07(3) . . ?
S1 U1 S3 81.61(2) . . ?
S3 U1 S2 78.24(2) . . ?
O1 U1 S1 87.16(8) . . ?
O1 U1 S2 98.98(8) . . ?
O1 U1 S3 168.69(8) . . ?
O1 U1 O2 94.66(11) . . ?
O2 U1 S1 95.74(8) . . ?
O2 U1 S2 166.05(8) . . ?
O2 U1 S3 87.82(8) . . ?
O3 U1 S1 168.91(8) . . ?
O3 U1 S2 86.88(8) . . ?
O3 U1 S3 95.28(7) . . ?
O3 U1 O1 95.51(11) . . ?
O3 U1 O2 94.78(11) . . ?
S1 Mo1 C1 134.1(2) . . ?
S2 Mo1 S1 97.66(3) . . ?
S2 Mo1 C1 86.2(2) . . ?
S2 Mo1 C2 92.8(3) . . ?
S2 Mo1 C3 126.2(3) . . ?
S2 Mo1 C5 112.2(2) . . ?
S2 Mo1 C3A 143.7(5) . . ?
S4 Mo1 S1 107.97(3) . . ?
S4 Mo1 S2 104.31(3) . . ?
S4 Mo1 C1 115.3(2) . . ?
S4 Mo1 C2 144.7(2) . . ?
S4 Mo1 C3 125.4(3) . . ?
S4 Mo1 C4 92.5(3) . . ?
S4 Mo1 C5 87.1(3) . . ?
S4 Mo1 C1A 129.9(5) . . ?
S4 Mo1 C2A 138.9(8) . . ?
S4 Mo1 C3A 105.6(4) . . ?
S4 Mo1 C4A 81.7(3) . . ?
S4 Mo1 C1B 142.1(5) . . ?
S4 Mo1 C2B 139.1(8) . . ?
S4 Mo1 C4B 87.2(8) . . ?
C2 Mo1 S1 99.8(2) . . ?
C2 Mo1 C1 34.3(2) . . ?
C3 Mo1 S1 86.3(2) . . ?
C3 Mo1 C1 56.6(3) . . ?
C3 Mo1 C2 34.5(2) . . ?
C3 Mo1 C5 57.7(4) . . ?
C4 Mo1 S1 108.3(3) . . ?
C4 Mo1 S2 143.0(2) . . ?
C4 Mo1 C1 56.8(3) . . ?
C4 Mo1 C2 57.7(3) . . ?
C4 Mo1 C3 34.7(2) . . ?
C4 Mo1 C5 35.0(3) . . ?
C5 Mo1 S1 142.3(3) . . ?
C5 Mo1 C1 34.0(3) . . ?
C5 Mo1 C2 57.8(4) . . ?
C1A Mo1 S1 118.9(5) . . ?
C1A Mo1 S2 86.8(4) . . ?
C1A Mo1 C2A 35.1(6) . . ?
C1A Mo1 C3A 58.2(6) . . ?
C1A Mo1 C4A 58.6(5) . . ?
C2A Mo1 S1 89.2(9) . . ?
C2A Mo1 S2 110.2(5) . . ?
C2A Mo1 C3A 34.8(6) . . ?
C2A Mo1 C4A 58.2(9) . . ?
C3A Mo1 S1 92.1(5) . . ?
C4A Mo1 S1 123.6(4) . . ?
C4A Mo1 S2 134.7(4) . . ?
C4A Mo1 C3A 34.6(4) . . ?
C5A Mo1 S1 147.0(4) . . ?
C5A Mo1 S2 99.7(4) . . ?
C5A Mo1 S4 94.6(4) . . ?
C5A Mo1 C1A 35.4(4) . . ?
C5A Mo1 C2A 58.5(10) . . ?
C5A Mo1 C3A 58.1(6) . . ?
C5A Mo1 C4A 35.2(3) . . ?
C1B Mo1 S1 108.2(4) . . ?
C1B Mo1 S2 81.6(5) . . ?
C2B Mo1 S1 86.0(12) . . ?
C2B Mo1 S2 111.8(5) . . ?
C2B Mo1 C1B 35.3(6) . . ?
C2B Mo1 C4B 58.8(14) . . ?
C3B Mo1 S1 99.7(5) . . ?
C3B Mo1 S2 141.1(6) . . ?
C3B Mo1 S4 103.0(5) . . ?
C3B Mo1 C1B 59.9(7) . . ?
C3B Mo1 C2B 36.1(8) . . ?
C3B Mo1 C4B 35.9(6) . . ?
C3B Mo1 C5B 60.2(8) . . ?
C4B Mo1 S1 135.5(6) . . ?
C4B Mo1 S2 119.3(5) . . ?
C4B Mo1 C1B 58.7(9) . . ?
C5B Mo1 S1 142.9(5) . . ?
C5B Mo1 S2 85.5(5) . . ?
C5B Mo1 S4 107.0(5) . . ?
C5B Mo1 C1B 35.4(4) . . ?
C5B Mo1 C2B 59.0(12) . . ?
C5B Mo1 C4B 35.5(6) . . ?
S1 Mo2 C24 124.30(10) . . ?
S3 Mo2 S1 96.80(3) . . ?
S3 Mo2 C24 84.71(9) . . ?
S4 Mo2 S1 108.36(3) . . ?
S4 Mo2 S3 104.20(3) . . ?
S4 Mo2 C21 86.44(9) . . ?
S4 Mo2 C22 114.25(10) . . ?
S4 Mo2 C23 144.90(9) . . ?
S4 Mo2 C24 125.26(10) . . ?
S4 Mo2 C25 92.67(10) . . ?
C21 Mo2 S1 118.24(9) . . ?
C21 Mo2 S3 138.30(10) . . ?
C21 Mo2 C24 57.65(13) . . ?
C21 Mo2 C25 34.85(13) . . ?
C22 Mo2 S1 88.70(9) . . ?
C22 Mo2 S3 137.14(10) . . ?
C22 Mo2 C21 34.82(13) . . ?
C22 Mo2 C24 58.17(12) . . ?
C22 Mo2 C25 57.95(12) . . ?
C23 Mo2 S1 91.50(10) . . ?
C23 Mo2 S3 101.70(10) . . ?
C23 Mo2 C21 58.51(13) . . ?
C23 Mo2 C22 35.51(13) . . ?
C23 Mo2 C24 35.23(13) . . ?
C23 Mo2 C25 58.16(13) . . ?
C25 Mo2 S1 146.04(9) . . ?
C25 Mo2 S3 103.65(9) . . ?
C25 Mo2 C24 34.21(13) . . ?
S3 Mo3 S2 93.58(3) . . ?
S3 Mo3 C11 125.09(10) . . ?
S4 Mo3 S2 104.22(3) . . ?
S4 Mo3 S3 104.70(3) . . ?
S4 Mo3 C11 127.74(10) . . ?
S4 Mo3 C12 94.33(10) . . ?
S4 Mo3 C13 87.58(9) . . ?
S4 Mo3 C14 115.05(9) . . ?
S4 Mo3 C15 146.25(9) . . ?
C11 Mo3 S2 88.78(10) . . ?
C12 Mo3 S2 109.22(11) . . ?
C12 Mo3 S3 145.74(10) . . ?
C12 Mo3 C11 34.99(13) . . ?
C12 Mo3 C13 35.41(14) . . ?
C12 Mo3 C14 58.32(13) . . ?
C13 Mo3 S2 144.30(10) . . ?
C13 Mo3 S3 116.21(10) . . ?
C13 Mo3 C11 58.59(13) . . ?
C13 Mo3 C14 34.86(12) . . ?
C14 Mo3 S2 139.03(9) . . ?
C14 Mo3 S3 87.66(9) . . ?
C14 Mo3 C11 58.41(13) . . ?
C15 Mo3 S2 103.64(9) . . ?
C15 Mo3 S3 92.15(9) . . ?
C15 Mo3 C11 35.02(13) . . ?
C15 Mo3 C12 58.42(13) . . ?
C15 Mo3 C13 58.68(12) . . ?
C15 Mo3 C14 35.45(12) . . ?
Mo1 S1 U1 90.03(3) . . ?
Mo2 S1 U1 90.60(3) . . ?
Mo2 S1 Mo1 69.44(2) . . ?
Mo1 S2 U1 89.80(3) . . ?
Mo1 S2 Mo3 73.47(3) . . ?
Mo3 S2 U1 93.45(3) . . ?
Mo2 S3 U1 90.48(3) . . ?
Mo3 S3 U1 94.25(3) . . ?
Mo3 S3 Mo2 73.56(2) . . ?
Mo2 S4 Mo1 71.87(2) . . ?
Mo3 S4 Mo1 75.59(3) . . ?
Mo3 S4 Mo2 75.50(3) . . ?
C31 O1 U1 157.9(3) . . ?
C35 O2 U1 157.3(3) . . ?
C39 O3 U1 162.2(2) . . ?
C2 C1 Mo1 71.1(6) . . ?
C2 C1 C6 126.2(10) . . ?
C5 C1 Mo1 71.2(9) . . ?
C5 C1 C2 109.1(7) . . ?
C5 C1 C6 124.8(9) . . ?
C6 C1 Mo1 124.2(7) . . ?
C1 C2 Mo1 74.6(6) . . ?
C1 C2 C7 123.8(10) . . ?
C3 C2 Mo1 72.6(6) . . ?
C3 C2 C1 107.2(7) . . ?
C3 C2 C7 128.6(11) . . ?
C7 C2 Mo1 123.7(7) . . ?
C2 C3 Mo1 73.0(5) . . ?
C2 C3 C4 108.4(7) . . ?
C2 C3 C8 125.4(12) . . ?
C4 C3 Mo1 71.9(6) . . ?
C4 C3 C8 126.1(12) . . ?
C8 C3 Mo1 124.5(7) . . ?
C3 C4 Mo1 73.4(6) . . ?
C3 C4 C5 108.1(7) . . ?
C3 C4 C9 123.7(11) . . ?
C5 C4 Mo1 73.4(9) . . ?
C5 C4 C9 128.0(11) . . ?
C9 C4 Mo1 123.2(7) . . ?
C1 C5 Mo1 74.8(8) . . ?
C1 C5 C4 107.0(7) . . ?
C1 C5 C10 128.0(10) . . ?
C4 C5 Mo1 71.6(8) . . ?
C4 C5 C10 124.0(10) . . ?
C10 C5 Mo1 127.9(13) . . ?
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 . . ?
C2A C1A Mo1 73(3) . . ?
C2A C1A C5A 107.3(9) . . ?
C2A C1A C6A 127.7(18) . . ?
C5A C1A Mo1 71.5(10) . . ?
C5A C1A C6A 124.8(18) . . ?
C6A C1A Mo1 125.3(13) . . ?
C1A C2A Mo1 72(2) . . ?
C1A C2A C3A 108.6(10) . . ?
C1A C2A C7A 124.9(18) . . ?
C3A C2A Mo1 74(3) . . ?
C3A C2A C7A 126.3(17) . . ?
C7A C2A Mo1 124(4) . . ?
C2A C3A Mo1 71(3) . . ?
C2A C3A C8A 124.6(16) . . ?
C4A C3A Mo1 71.8(12) . . ?
C4A C3A C2A 107.8(10) . . ?
C4A C3A C8A 127.6(16) . . ?
C8A C3A Mo1 126(2) . . ?
C3A C4A Mo1 73.6(14) . . ?
C3A C4A C5A 107.6(10) . . ?
C3A C4A C9A 122.2(16) . . ?
C5A C4A Mo1 70.3(9) . . ?
C5A C4A C9A 129.6(16) . . ?
C9A C4A Mo1 128.9(12) . . ?
C1A C5A Mo1 73.1(10) . . ?
C1A C5A C4A 108.8(9) . . ?
C1A C5A C10A 126.6(18) . . ?
C4A C5A Mo1 74.5(9) . . ?
C4A C5A C10A 123.9(18) . . ?
C10A C5A Mo1 126.4(13) . . ?
C1A C6A H6D 109.5 . . ?
C1A C6A H6E 109.5 . . ?
C1A C6A H6F 109.5 . . ?
H6D C6A H6E 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
C2A C7A H7D 109.5 . . ?
C2A C7A H7E 109.5 . . ?
C2A C7A H7F 109.5 . . ?
H7D C7A H7E 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 109.5 . . ?
C3A C8A H8D 109.5 . . ?
C3A C8A H8E 109.5 . . ?
C3A C8A H8F 109.5 . . ?
H8D C8A H8E 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C4A C9A H9D 109.5 . . ?
C4A C9A H9E 109.5 . . ?
C4A C9A H9F 109.5 . . ?
H9D C9A H9E 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
C5A C10A H10D 109.5 . . ?
C5A C10A H10E 109.5 . . ?
C5A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C2B C1B Mo1 71(3) . . ?
C2B C1B C6B 127.9(16) . . ?
C5B C1B Mo1 70.7(15) . . ?
C5B C1B C2B 107.2(11) . . ?
C5B C1B C6B 124.6(16) . . ?
C6B C1B Mo1 128.1(17) . . ?
C1B C2B Mo1 74(3) . . ?
C1B C2B C3B 108.8(11) . . ?
C1B C2B C7B 125.6(16) . . ?
C3B C2B Mo1 70(3) . . ?
C3B C2B C7B 125.3(17) . . ?
C7B C2B Mo1 126(5) . . ?
C2B C3B Mo1 74(3) . . ?
C2B C3B C8B 124.6(18) . . ?
C4B C3B Mo1 75(3) . . ?
C4B C3B C2B 107.1(11) . . ?
C4B C3B C8B 128.1(18) . . ?
C8B C3B Mo1 120(3) . . ?
C3B C4B Mo1 69(3) . . ?
C3B C4B C9B 125.0(19) . . ?
C5B C4B Mo1 71(2) . . ?
C5B C4B C3B 108.0(11) . . ?
C5B C4B C9B 126.8(18) . . ?
C9B C4B Mo1 120(3) . . ?
C1B C5B Mo1 73.9(15) . . ?
C1B C5B C4B 108.5(11) . . ?
C1B C5B C10B 124.8(18) . . ?
C4B C5B Mo1 73(2) . . ?
C4B C5B C10B 125.0(18) . . ?
C10B C5B Mo1 130.3(19) . . ?
C1B C6B H6G 109.5 . . ?
C1B C6B H6H 109.5 . . ?
C1B C6B H6I 109.5 . . ?
H6G C6B H6H 109.5 . . ?
H6G C6B H6I 109.5 . . ?
H6H C6B H6I 109.5 . . ?
C2B C7B H7G 109.5 . . ?
C2B C7B H7H 109.5 . . ?
C2B C7B H7I 109.5 . . ?
H7G C7B H7H 109.5 . . ?
H7G C7B H7I 109.5 . . ?
H7H C7B H7I 109.5 . . ?
C3B C8B H8G 109.5 . . ?
C3B C8B H8H 109.5 . . ?
C3B C8B H8I 109.5 . . ?
H8G C8B H8H 109.5 . . ?
H8G C8B H8I 109.5 . . ?
H8H C8B H8I 109.5 . . ?
C4B C9B H9G 109.5 . . ?
C4B C9B H9H 109.5 . . ?
C4B C9B H9I 109.5 . . ?
H9G C9B H9H 109.5 . . ?
H9G C9B H9I 109.5 . . ?
H9H C9B H9I 109.5 . . ?
C5B C10B H10G 109.5 . . ?
C5B C10B H10H 109.5 . . ?
C5B C10B H10I 109.5 . . ?
H10G C10B H10H 109.5 . . ?
H10G C10B H10I 109.5 . . ?
H10H C10B H10I 109.5 . . ?
C12 C11 Mo3 71.8(2) . . ?
C12 C11 C16 126.8(4) . . ?
C15 C11 Mo3 71.67(19) . . ?
C15 C11 C12 107.8(3) . . ?
C15 C11 C16 125.2(4) . . ?
C16 C11 Mo3 126.0(3) . . ?
C11 C12 Mo3 73.2(2) . . ?
C11 C12 C13 108.4(3) . . ?
C11 C12 C17 126.5(4) . . ?
C13 C12 Mo3 72.56(19) . . ?
C13 C12 C17 124.6(4) . . ?
C17 C12 Mo3 126.4(3) . . ?
C12 C13 Mo3 72.0(2) . . ?
C12 C13 C18 125.2(4) . . ?
C14 C13 Mo3 72.67(19) . . ?
C14 C13 C12 107.6(3) . . ?
C14 C13 C18 126.7(4) . . ?
C18 C13 Mo3 126.9(2) . . ?
C13 C14 Mo3 72.47(19) . . ?
C13 C14 C15 108.2(3) . . ?
C13 C14 C19 126.7(3) . . ?
C15 C14 Mo3 71.79(19) . . ?
C15 C14 C19 124.9(3) . . ?
C19 C14 Mo3 125.5(2) . . ?
C11 C15 Mo3 73.31(19) . . ?
C11 C15 C14 108.0(3) . . ?
C11 C15 C20 126.9(3) . . ?
C14 C15 Mo3 72.76(18) . . ?
C14 C15 C20 124.7(3) . . ?
C20 C15 Mo3 125.1(2) . . ?
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 72.3(2) . . ?
C22 C21 C25 108.2(3) . . ?
C22 C21 C26 127.1(4) . . ?
C25 C21 Mo2 73.2(2) . . ?
C25 C21 C26 124.4(4) . . ?
C26 C21 Mo2 125.4(3) . . ?
C21 C22 Mo2 72.9(2) . . ?
C21 C22 C23 108.1(3) . . ?
C21 C22 C27 126.8(4) . . ?
C23 C22 Mo2 72.10(19) . . ?
C23 C22 C27 125.0(4) . . ?
C27 C22 Mo2 124.1(3) . . ?
C22 C23 Mo2 72.39(19) . . ?
C22 C23 C24 107.2(3) . . ?
C22 C23 C28 126.4(4) . . ?
C24 C23 Mo2 74.4(2) . . ?
C24 C23 C28 126.2(4) . . ?
C28 C23 Mo2 123.2(3) . . ?
C23 C24 Mo2 70.42(19) . . ?
C23 C24 C29 127.3(4) . . ?
C25 C24 Mo2 72.0(2) . . ?
C25 C24 C23 107.8(3) . . ?
C25 C24 C29 124.8(4) . . ?
C29 C24 Mo2 126.0(2) . . ?
C21 C25 Mo2 71.9(2) . . ?
C21 C25 C30 124.8(4) . . ?
C24 C25 Mo2 73.8(2) . . ?
C24 C25 C21 108.7(3) . . ?
C24 C25 C30 125.9(4) . . ?
C30 C25 Mo2 127.3(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 . . ?
O1 C31 C32 109.4(4) . . ?
O1 C31 C33 108.2(4) . . ?
O1 C31 C34 108.1(4) . . ?
C32 C31 C33 113.5(6) . . ?
C32 C31 C34 109.1(6) . . ?
C33 C31 C34 108.4(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 C36 108.9(3) . . ?
O2 C35 C37 108.1(4) . . ?
O2 C35 C38 108.5(4) . . ?
C36 C35 C37 110.1(4) . . ?
C36 C35 C38 110.5(4) . . ?
C38 C35 C37 110.8(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 C40 108.8(3) . . ?
O3 C39 C41 108.9(3) . . ?
O3 C39 C42 108.4(3) . . ?
C40 C39 C41 110.3(4) . . ?
C40 C39 C42 109.7(4) . . ?
C41 C39 C42 110.7(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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 C31 C32 61.4(9) . . . . ?
U1 O1 C31 C33 -62.7(9) . . . . ?
U1 O1 C31 C34 -179.9(6) . . . . ?
U1 O2 C35 C36 37.4(9) . . . . ?
U1 O2 C35 C37 156.9(5) . . . . ?
U1 O2 C35 C38 -83.0(8) . . . . ?
U1 O3 C39 C40 48.3(10) . . . . ?
U1 O3 C39 C41 -71.9(9) . . . . ?
U1 O3 C39 C42 167.6(7) . . . . ?
Mo1 C1 C2 C3 -65.8(7) . . . . ?
Mo1 C1 C2 C7 120.5(10) . . . . ?
Mo1 C1 C5 C4 64.8(12) . . . . ?
Mo1 C1 C5 C10 -126(2) . . . . ?
Mo1 C2 C3 C4 -63.6(7) . . . . ?
Mo1 C2 C3 C8 120.6(10) . . . . ?
Mo1 C3 C4 C5 -65.7(12) . . . . ?
Mo1 C3 C4 C9 119.3(10) . . . . ?
Mo1 C4 C5 C1 -67.0(13) . . . . ?
Mo1 C4 C5 C10 124(2) . . . . ?
Mo1 C1A C2A C3A -66(4) . . . . ?
Mo1 C1A C2A C7A 119(6) . . . . ?
Mo1 C1A C5A C4A 66.6(14) . . . . ?
Mo1 C1A C5A C10A -123(2) . . . . ?
Mo1 C2A C3A C4A -63(2) . . . . ?
Mo1 C2A C3A C8A 120(3) . . . . ?
Mo1 C3A C4A C5A -62.5(14) . . . . ?
Mo1 C3A C4A C9A 126.0(17) . . . . ?
Mo1 C4A C5A C1A -65.6(14) . . . . ?
Mo1 C4A C5A C10A 123.7(19) . . . . ?
Mo1 C1B C2B C3B -62(5) . . . . ?
Mo1 C1B C2B C7B 123(7) . . . . ?
Mo1 C1B C5B C4B 66(3) . . . . ?
Mo1 C1B C5B C10B -128(3) . . . . ?
Mo1 C2B C3B C4B -68(4) . . . . ?
Mo1 C2B C3B C8B 116(4) . . . . ?
Mo1 C3B C4B C5B -61(3) . . . . ?
Mo1 C3B C4B C9B 113(5) . . . . ?
Mo1 C4B C5B C1B -66(2) . . . . ?
Mo1 C4B C5B C10B 128(3) . . . . ?
Mo2 C21 C22 C23 -64.0(2) . . . . ?
Mo2 C21 C22 C27 120.2(4) . . . . ?
Mo2 C21 C25 C24 65.1(3) . . . . ?
Mo2 C21 C25 C30 -123.4(4) . . . . ?
Mo2 C22 C23 C24 -66.8(2) . . . . ?
Mo2 C22 C23 C28 118.7(4) . . . . ?
Mo2 C23 C24 C25 -62.7(2) . . . . ?
Mo2 C23 C24 C29 120.9(4) . . . . ?
Mo2 C24 C25 C21 -63.9(3) . . . . ?
Mo2 C24 C25 C30 124.7(4) . . . . ?
Mo3 C11 C12 C13 -64.5(2) . . . . ?
Mo3 C11 C12 C17 123.3(4) . . . . ?
Mo3 C11 C15 C14 65.0(2) . . . . ?
Mo3 C11 C15 C20 -121.8(4) . . . . ?
Mo3 C12 C13 C14 -64.5(2) . . . . ?
Mo3 C12 C13 C18 122.9(3) . . . . ?
Mo3 C13 C14 C15 -63.3(2) . . . . ?
Mo3 C13 C14 C19 121.7(3) . . . . ?
Mo3 C14 C15 C11 -65.4(2) . . . . ?
Mo3 C14 C15 C20 121.2(3) . . . . ?
C1 C2 C3 Mo1 67.1(7) . . . . ?
C1 C2 C3 C4 3.5(12) . . . . ?
C1 C2 C3 C8 -172.3(10) . . . . ?
C2 C1 C5 Mo1 -61.4(9) . . . . ?
C2 C1 C5 C4 3.4(19) . . . . ?
C2 C1 C5 C10 172.1(18) . . . . ?
C2 C3 C4 Mo1 64.3(7) . . . . ?
C2 C3 C4 C5 -1.4(15) . . . . ?
C2 C3 C4 C9 -176.4(10) . . . . ?
C3 C4 C5 Mo1 65.7(8) . . . . ?
C3 C4 C5 C1 -1.2(19) . . . . ?
C3 C4 C5 C10 -170.5(16) . . . . ?
C5 C1 C2 Mo1 61.4(12) . . . . ?
C5 C1 C2 C3 -4.3(15) . . . . ?
C5 C1 C2 C7 -178.0(13) . . . . ?
C6 C1 C2 Mo1 -119.1(11) . . . . ?
C6 C1 C2 C3 175.1(10) . . . . ?
C6 C1 C2 C7 1.4(17) . . . . ?
C6 C1 C5 Mo1 119.2(11) . . . . ?
C6 C1 C5 C4 -176.0(12) . . . . ?
C6 C1 C5 C10 -7(3) . . . . ?
C7 C2 C3 Mo1 -119.6(10) . . . . ?
C7 C2 C3 C4 176.8(10) . . . . ?
C7 C2 C3 C8 1.0(17) . . . . ?
C8 C3 C4 Mo1 -119.9(10) . . . . ?
C8 C3 C4 C5 174.4(13) . . . . ?
C8 C3 C4 C9 -0.7(17) . . . . ?
C9 C4 C5 Mo1 -119.5(12) . . . . ?
C9 C4 C5 C1 173.5(12) . . . . ?
C9 C4 C5 C10 4(3) . . . . ?
C1A C2A C3A Mo1 65(4) . . . . ?
C1A C2A C3A C4A 2(6) . . . . ?
C1A C2A C3A C8A -175(3) . . . . ?
C2A C1A C5A Mo1 -64(3) . . . . ?
C2A C1A C5A C4A 2(4) . . . . ?
C2A C1A C5A C10A 172(4) . . . . ?
C2A C3A C4A Mo1 62(4) . . . . ?
C2A C3A C4A C5A -1(4) . . . . ?
C2A C3A C4A C9A -172(4) . . . . ?
C3A C4A C5A Mo1 64.7(18) . . . . ?
C3A C4A C5A C1A -1(2) . . . . ?
C3A C4A C5A C10A -172(2) . . . . ?
C5A C1A C2A Mo1 63.6(19) . . . . ?
C5A C1A C2A C3A -3(6) . . . . ?
C5A C1A C2A C7A -177(5) . . . . ?
C6A C1A C2A Mo1 -122(3) . . . . ?
C6A C1A C2A C3A 172(3) . . . . ?
C6A C1A C2A C7A -2(8) . . . . ?
C6A C1A C5A Mo1 121(2) . . . . ?
C6A C1A C5A C4A -172.8(18) . . . . ?
C6A C1A C5A C10A -2(3) . . . . ?
C7A C2A C3A Mo1 -121(6) . . . . ?
C7A C2A C3A C4A 176(5) . . . . ?
C7A C2A C3A C8A -1(9) . . . . ?
C8A C3A C4A Mo1 -121(3) . . . . ?
C8A C3A C4A C5A 176(3) . . . . ?
C8A C3A C4A C9A 5(4) . . . . ?
C9A C4A C5A Mo1 -124.7(19) . . . . ?
C9A C4A C5A C1A 169.7(18) . . . . ?
C9A C4A C5A C10A -1(3) . . . . ?
C1B C2B C3B Mo1 64(4) . . . . ?
C1B C2B C3B C4B -4(7) . . . . ?
C1B C2B C3B C8B 180(4) . . . . ?
C2B C1B C5B Mo1 -62(4) . . . . ?
C2B C1B C5B C4B 4(5) . . . . ?
C2B C1B C5B C10B 169(4) . . . . ?
C2B C3B C4B Mo1 67(4) . . . . ?
C2B C3B C4B C5B 6(6) . . . . ?
C2B C3B C4B C9B -180(5) . . . . ?
C3B C4B C5B Mo1 60(4) . . . . ?
C3B C4B C5B C1B -6(5) . . . . ?
C3B C4B C5B C10B -172(3) . . . . ?
C5B C1B C2B Mo1 62(2) . . . . ?
C5B C1B C2B C3B 0(6) . . . . ?
C5B C1B C2B C7B -175(6) . . . . ?
C6B C1B C2B Mo1 -124(3) . . . . ?
C6B C1B C2B C3B 174(4) . . . . ?
C6B C1B C2B C7B -1(9) . . . . ?
C6B C1B C5B Mo1 124(3) . . . . ?
C6B C1B C5B C4B -171(3) . . . . ?
C6B C1B C5B C10B -5(5) . . . . ?
C7B C2B C3B Mo1 -121(7) . . . . ?
C7B C2B C3B C4B 171(6) . . . . ?
C7B C2B C3B C8B -5(10) . . . . ?
C8B C3B C4B Mo1 -117(5) . . . . ?
C8B C3B C4B C5B -178(4) . . . . ?
C8B C3B C4B C9B -4(8) . . . . ?
C9B C4B C5B Mo1 -114(5) . . . . ?
C9B C4B C5B C1B 180(4) . . . . ?
C9B C4B C5B C10B 14(7) . . . . ?
C11 C12 C13 Mo3 64.9(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C11 C12 C13 C18 -172.2(3) . . . . ?
C12 C11 C15 Mo3 -63.2(2) . . . . ?
C12 C11 C15 C14 1.9(4) . . . . ?
C12 C11 C15 C20 175.1(3) . . . . ?
C12 C13 C14 Mo3 64.0(2) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C12 C13 C14 C19 -174.3(3) . . . . ?
C13 C14 C15 Mo3 63.8(2) . . . . ?
C13 C14 C15 C11 -1.6(4) . . . . ?
C13 C14 C15 C20 -175.0(3) . . . . ?
C15 C11 C12 Mo3 63.1(2) . . . . ?
C15 C11 C12 C13 -1.4(4) . . . . ?
C15 C11 C12 C17 -173.7(3) . . . . ?
C16 C11 C12 Mo3 -121.8(4) . . . . ?
C16 C11 C12 C13 173.7(3) . . . . ?
C16 C11 C12 C17 1.4(6) . . . . ?
C16 C11 C15 Mo3 121.6(4) . . . . ?
C16 C11 C15 C14 -173.4(3) . . . . ?
C16 C11 C15 C20 -0.1(6) . . . . ?
C17 C12 C13 Mo3 -122.7(4) . . . . ?
C17 C12 C13 C14 172.9(3) . . . . ?
C17 C12 C13 C18 0.3(6) . . . . ?
C18 C13 C14 Mo3 -123.5(3) . . . . ?
C18 C13 C14 C15 173.2(3) . . . . ?
C18 C13 C14 C19 -1.8(6) . . . . ?
C19 C14 C15 Mo3 -121.1(3) . . . . ?
C19 C14 C15 C11 173.5(3) . . . . ?
C19 C14 C15 C20 0.1(5) . . . . ?
C21 C22 C23 Mo2 64.5(2) . . . . ?
C21 C22 C23 C24 -2.2(4) . . . . ?
C21 C22 C23 C28 -176.8(3) . . . . ?
C22 C21 C25 Mo2 -64.3(2) . . . . ?
C22 C21 C25 C24 0.8(4) . . . . ?
C22 C21 C25 C30 172.3(3) . . . . ?
C22 C23 C24 Mo2 65.5(2) . . . . ?
C22 C23 C24 C25 2.7(4) . . . . ?
C22 C23 C24 C29 -173.6(3) . . . . ?
C23 C24 C25 Mo2 61.7(2) . . . . ?
C23 C24 C25 C21 -2.2(4) . . . . ?
C23 C24 C25 C30 -173.6(3) . . . . ?
C25 C21 C22 Mo2 64.9(2) . . . . ?
C25 C21 C22 C23 0.9(4) . . . . ?
C25 C21 C22 C27 -174.9(3) . . . . ?
C26 C21 C22 Mo2 -121.4(4) . . . . ?
C26 C21 C22 C23 174.6(4) . . . . ?
C26 C21 C22 C27 -1.2(6) . . . . ?
C26 C21 C25 Mo2 121.8(4) . . . . ?
C26 C21 C25 C24 -173.1(3) . . . . ?
C26 C21 C25 C30 -1.6(6) . . . . ?
C27 C22 C23 Mo2 -119.6(4) . . . . ?
C27 C22 C23 C24 173.6(3) . . . . ?
C27 C22 C23 C28 -0.9(6) . . . . ?
C28 C23 C24 Mo2 -120.0(4) . . . . ?
C28 C23 C24 C25 177.3(3) . . . . ?
C28 C23 C24 C29 0.9(6) . . . . ?
C29 C24 C25 Mo2 -121.8(4) . . . . ?
C29 C24 C25 C21 174.3(3) . . . . ?
C29 C24 C25 C30 2.9(6) . . . . ?

_olex2_submission_original_sample_id matkp25
_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 2.245
_oxdiff_exptl_absorpt_empirical_full_min 0.741
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matkp26
_database_code_depnum_ccdc_archive 'CCDC 2388775'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2024-10-04 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_vrf_PLAT971_matkp26             
;
PROBLEM: _A Check Calcd Resid. Dens.  0.74Ang From U1 .. 4.18 eA-3 
RESPONSE: This peak may be due to the uranium atom from a very
minor component of disorder. It may also be due to a minor domain
offset by a crack. A careful face-indexed absorption correct did
not change the size of this peak in any significant way.
;

_vrf_PLAT302_matkp26             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd    3) .. 100% 
RESPONSE: Toluene solvent molecule C54-C60 is modeled as disordered
over a crystallographic inversion center (0.50:0.50).
;

_vrf_PLAT860_matkp26             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 57 
RESPONSE: Analogous bond lengths within the disordered toluene
solvent molecule were restrained to be similar. Anisotropic
displacement parameters were restrained toward the expected
motion relative to bond direction.
;

_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)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H63 Cl2 Mo3 O S4 U, 1.5(C7 H8)'
_chemical_formula_sum            'C56.50 H75 Cl2 Mo3 O S4 U'
_chemical_formula_weight         1495.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.11244(9)
_cell_length_b                   20.41551(16)
_cell_length_c                   24.6678(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.3244(8)
_cell_angle_gamma                90
_cell_volume                     5550.63(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    59473
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9930
_cell_measurement_theta_min      2.7800
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.172
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2952
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

_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.019
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11246
_reflns_number_total             11963
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         4.102
_refine_diff_density_min         -2.074
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.050
_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
_refine_special_details          
;
Toluene solvent molecule C54-C60 is modeled as disordered
over a crystallographic inversion center (0.50:0.50).
Analogous bond lengths within the disordered toluene
solvent molecule were restrained to be similar. Anisotropic
displacement parameters were restrained toward the expected
motion relative to bond direction.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_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
