# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_matkp07
_database_code_depnum_ccdc_archive 'CCDC 2306643'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-11-08 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;

_vrf_PLAT302_matkp07             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd  3-4) .. 100% 
RESPONSE: Benzene solvent molecule C47-C52 is modeled as
disordered over two positions (0.662(10):0.338(10)).
;

_vrf_PLAT860_matkp07             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 204 
RESPONSE: Analogous bond lengths and angles among the two
positions of the disordered benzene solvent molecule were
restrained to be similar. Anisotropis displacement parameters
for proximal atoms were restrained to be similar.
;

_audit_creation_date             2023-04-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H60 I2 Mo3 S4 U, 2(C6 D6)'
_chemical_formula_sum            'C52 H60 D12 I2 Mo3 S4 U'
_chemical_formula_weight         1617.06
_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'
I I -0.3257 6.8362 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.30840(10)
_cell_length_b                   13.3384(3)
_cell_length_c                   17.3783(3)
_cell_angle_alpha                90.0360(10)
_cell_angle_beta                 109.1620(10)
_cell_angle_gamma                110.9690(10)
_cell_volume                     2696.47(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    64472
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.4550
_cell_measurement_theta_min      3.5710
_shelx_estimated_absorpt_T_max   0.497
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    24.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (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    1.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            91758
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.527
_diffrn_reflns_theta_min         3.581
_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 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   3.00   0.50    0.20    --  -47.28 104.00 -25.00  168
  2  ω     18.00  83.00   0.50    0.20    --   47.28-104.00-126.00  130
  3  ω   -162.00 -84.00   0.50    0.81    --  -91.75-104.00-126.00  156
  4  ω    -81.00 -21.00   0.50    0.81    --  -91.75 104.00 -25.00  120
  5  ω    106.00 178.00   0.50    0.81    --  113.25 104.00 -25.00  144
  6  ω     43.00 107.00   0.50    0.81    --  113.25-104.00-126.00  128
  7  ω    -14.00  28.00   0.50    0.20    --  -47.28  19.00 120.00   84
  8  ω    -14.00  28.00   0.50    0.20    --  -47.28  19.00-120.00   84
  9  ω    -86.00 -13.00   0.50    0.20    --  -47.28 125.00-120.00  146
 10  ω   -119.00 -25.00   0.50    0.20    --  -47.28 -77.00-150.00  188
 11  ω    -14.00  28.00   0.50    0.20    --  -47.28  19.00 -30.00   84
 12  ω    -38.00  26.00   0.50    0.20    --  -47.28  38.00   0.00  128
 13  ω    -14.00  28.00   0.50    0.20    --  -47.28  19.00 -90.00   84
 14  ω     34.00  93.00   0.50    0.20    --   47.28-125.00-120.00  118
 15  ω    -27.00  18.00   0.50    0.20    --   47.28 -19.00 -30.00   90
 16  ω    -47.00 -20.00   0.50    0.81    --  -91.75  45.00 120.00   54
 17  ω    -47.00 -20.00   0.50    0.81    --  -91.75  45.00 -90.00   54
 18  ω   -163.00 -76.00   0.50    0.81    --  -91.75 -60.00 -45.92  174
 19  ω     42.00 106.00   0.50    0.81    --  113.25 -94.00 -90.00  128
 20  ω     42.00 106.00   0.50    0.81    --  113.25 -94.00   0.00  128
 21  ω     44.00 111.00   0.50    0.81    --  113.25-125.00-150.00  134
 22  ω     42.00  76.00   0.50    0.81    --  113.25 -61.00 120.00   68
 23  ω     42.00  76.00   0.50    0.81    --  113.25 -61.00  30.00   68
 24  ω     91.00 178.00   0.50    0.81    --  113.25  77.00 120.00  174
 25  ω     42.00 106.00   0.50    0.81    --  113.25 -94.00-120.00  128
 26  ω     42.00 106.00   0.50    0.81    --  113.25 -94.00  30.00  128
 27  ω    100.00 178.00   0.50    0.81    --  113.25  15.00 -90.00  156
 28  ω     42.00  76.00   0.50    0.81    --  113.25 -61.00 150.00   68
 29  ω     42.00 106.00   0.50    0.81    --  113.25 -94.00 120.00  128
 30  ω    100.00 178.00   0.50    0.81    --  113.25  15.00 -60.00  156
 31  ω    100.00 178.00   0.50    0.81    --  113.25  15.00 150.00  156
 32  ω     42.00  76.00   0.50    0.81    --  113.25 -61.00   0.00   68
 33  ω     42.00  76.00   0.50    0.81    --  113.25 -61.00 -90.00   68
 34  ω     42.00  76.00   0.50    0.81    --  113.25 -61.00-180.00   68
 35  ω    101.00 178.00   0.50    0.81    --  113.25  45.00   0.00  154
 36  ω    101.00 178.00   0.50    0.81    --  113.25  30.00  60.00  154
 37  ω     42.00 106.00   0.50    0.81    --  113.25 -94.00 -30.00  128
 38  ω    101.00 178.00   0.50    0.81    --  113.25  30.00 120.00  154
 39  ω     44.00 111.00   0.50    0.81    --  113.25-125.00 120.00  134
 40  ω     42.00 106.00   0.50    0.81    --  113.25 -94.00  90.00  128
 41  ω     42.00 106.00   0.50    0.81    --  113.25 -94.00-180.00  128
 42  ω     91.00 178.00   0.50    0.81    --  113.25  77.00  30.00  174
 43  ω     42.00  76.00   0.50    0.81    --  113.25 -61.00-120.00   68
 44  ω    101.00 178.00   0.50    0.81    --  113.25  45.00 -30.00  154
 45  ω     42.00 106.00   0.50    0.81    --  113.25 -94.00  60.00  128
 46  ω     42.00  76.00   0.50    0.81    --  113.25 -61.00 -30.00   68
 47  ω    100.00 178.00   0.50    0.81    --  113.25  15.00   0.00  156
 48  ω     42.00 106.00   0.50    0.81    --  113.25 -95.00 -61.10  128
 49  ω     42.00  76.00   0.50    0.81    --  113.25 -61.00  90.00   68
 50  ω   -119.00 -25.00   0.50    0.20    --  -47.28 -77.00 -90.00  188
 51  ω   -119.00 -25.00   0.50    0.20    --  -47.28 -77.00 -30.00  188
 52  ω   -119.00 -25.00   0.50    0.20    --  -47.28 -77.00-180.00  188
 53  ω   -119.00 -32.00   0.50    0.20    --  -47.28 -57.00  30.00  174
 54  ω   -119.00 -25.00   0.50    0.20    --  -47.28 -77.00   0.00  188
 55  ω   -119.00 -25.00   0.50    0.20    --  -47.28 -77.00 120.00  188
 56  ω     25.00 120.00   0.50    0.20    --   47.28  77.00  90.00  190
 57  ω     35.00 120.00   0.50    0.20    --   47.28  38.00  30.00  170
 58  ω     35.00 120.00   0.50    0.20    --   47.28  38.00 150.00  170
 59  ω     35.00 120.00   0.50    0.20    --   47.28  38.00 -60.00  170
 60  ω     35.00 120.00   0.50    0.20    --   47.28  38.00-120.00  170
 61  ω   -163.00 -77.00   0.50    0.81    --  -91.75 -77.00   0.00  172
 62  ω   -163.00 -69.00   0.50    0.81    --  -91.75 -76.00-159.51  188
 63  ω   -163.00 -69.00   0.50    0.81    --  -91.75 -77.00 -90.00  188
 64  ω   -163.00 -71.00   0.50    0.81    --  -91.75 -73.00  98.58  184
 65  ω   -163.00 -69.00   0.50    0.81    --  -91.75 -77.00  60.00  188
 66  ω   -163.00 -69.00   0.50    0.81    --  -91.75 -77.00 -60.00  188
 67  ω   -163.00 -69.00   0.50    0.81    --  -91.75 -77.00-120.00  188
 68  ω   -163.00 -71.00   0.50    0.81    --  -91.75 -72.00 147.02  184
 69  ω   -163.00 -69.00   0.50    0.81    --  -91.75 -77.00  30.00  188
 70  ω    101.00 178.00   0.50    0.81    --  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      -0.1286026000
_diffrn_orient_matrix_UB_12      -0.0216589000
_diffrn_orient_matrix_UB_13      -0.0223096000
_diffrn_orient_matrix_UB_21      0.0084303000
_diffrn_orient_matrix_UB_22      -0.0233905000
_diffrn_orient_matrix_UB_23      0.0882238000
_diffrn_orient_matrix_UB_31      0.0304781000
_diffrn_orient_matrix_UB_32      0.1206749000
_diffrn_orient_matrix_UB_33      0.0262122000
_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                11205
_reflns_number_total             11563
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (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 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.796
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11563
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.078
_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)+(0.0299P)²+14.3048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0722
_refine_special_details          
;
Benzene solvent molecule C47-C52 is modeled as disordered
over two positions (0.662(10):0.338(10)). Analogous bond
lengths and angles among the two positions were restrained
to be similar. Anisotropis displacement parameters for
proximal atoms were restrained to be similar.
;
_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
3. Same fragment restrains
{C48, C49, C50, C51, C52, C47} sigma for 1-2: 0.02, 1-3: 0.04
{C52, C51, C50, C49, C48, C47} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C47, C48, C49, C50, C51, C52}
{C47, C48, C49, C50, C51, C52} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C47', C48', C49', C50', C51', C52'}
4. Others
 Sof(C47')=Sof(D47')=Sof(C48')=Sof(D48')=Sof(C49')=Sof(D49')=Sof(C50')=
 Sof(D50')=Sof(C51')=Sof(D51')=Sof(C52')=Sof(D52')=1-FVAR(1)
 Sof(C47)=Sof(D47)=Sof(C48)=Sof(D48)=Sof(C49)=Sof(D49)=Sof(C50)=Sof(D50)=
 Sof(C51)=Sof(D51)=Sof(C52)=Sof(D52)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C47'(D47'), C48'(D48'), C49'(D49'), C50'(D50'), C51'(D51'), C52'(D52'),
 C47(D47), C48(D48), C49(D49), C50(D50), C51(D51), C52(D52), C41(D41), C42(D42),
  C43(D43), C44(D44), C45(D45), C46(D46)
5.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 0.73871(2) 0.90558(2) 0.71159(2) 0.01420(4) Uani 1 1 d . . . . .
I1 I 0.59116(3) 0.84920(3) 0.82078(2) 0.02462(7) Uani 1 1 d . . . . .
I2 I 0.87157(3) 1.12291(2) 0.82605(2) 0.02356(7) Uani 1 1 d . . . . .
Mo1 Mo 0.81489(3) 0.67533(3) 0.77646(2) 0.01469(7) Uani 1 1 d . . . . .
Mo2 Mo 1.00650(3) 0.86398(3) 0.77766(2) 0.01513(7) Uani 1 1 d . . . . .
Mo3 Mo 0.85301(3) 0.73099(3) 0.62449(2) 0.01664(7) Uani 1 1 d . . . . .
S1 S 0.68047(9) 0.69126(8) 0.65361(6) 0.01680(19) Uani 1 1 d . . . . .
S2 S 0.91649(9) 0.92323(9) 0.65572(6) 0.0176(2) Uani 1 1 d . . . . .
S3 S 0.87862(9) 0.84887(8) 0.84702(6) 0.01538(19) Uani 1 1 d . . . . .
S4 S 0.96996(9) 0.68414(9) 0.73900(6) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.5927(4) 1.0162(4) 0.6461(3) 0.0225(10) Uani 1 1 d . . . . .
C2 C 0.5253(4) 0.9059(4) 0.6121(3) 0.0235(10) Uani 1 1 d . . . . .
C3 C 0.5726(4) 0.8760(4) 0.5574(3) 0.0183(9) Uani 1 1 d . . . . .
C4 C 0.6680(4) 0.9684(4) 0.5572(3) 0.0187(9) Uani 1 1 d . . . . .
C5 C 0.6807(4) 1.0540(4) 0.6116(3) 0.0233(10) Uani 1 1 d . . . . .
C6 C 0.5665(6) 1.0822(5) 0.7001(3) 0.0361(13) Uani 1 1 d . . . . .
H6A H 0.534366 1.036796 0.737179 0.054 Uiso 1 1 calc R U . . .
H6B H 0.510697 1.110795 0.666273 0.054 Uiso 1 1 calc R U . . .
H6C H 0.637341 1.142459 0.732546 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4135(4) 0.8367(6) 0.6199(3) 0.0396(14) Uani 1 1 d . . . . .
H7A H 0.412587 0.763906 0.628673 0.059 Uiso 1 1 calc R U . . .
H7B H 0.350151 0.832235 0.569489 0.059 Uiso 1 1 calc R U . . .
H7C H 0.404336 0.868729 0.666744 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5165(5) 0.7745(4) 0.4989(3) 0.0272(10) Uani 1 1 d . . . . .
H8A H 0.573062 0.742272 0.501588 0.041 Uiso 1 1 calc R U . . .
H8B H 0.485879 0.790642 0.442960 0.041 Uiso 1 1 calc R U . . .
H8C H 0.453636 0.723390 0.513465 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7296(4) 0.9783(5) 0.4982(3) 0.0281(11) Uani 1 1 d . . . . .
H9A H 0.790192 1.050787 0.509456 0.042 Uiso 1 1 calc R U . . .
H9B H 0.675212 0.967127 0.441935 0.042 Uiso 1 1 calc R U . . .
H9C H 0.764082 0.923677 0.504377 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7628(6) 1.1693(4) 0.6205(4) 0.0394(15) Uani 1 1 d . . . . .
H10A H 0.768486 1.210392 0.669590 0.059 Uiso 1 1 calc R U . . .
H10B H 0.734477 1.202241 0.571860 0.059 Uiso 1 1 calc R U . . .
H10C H 0.838743 1.170174 0.625953 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6584(4) 0.5480(4) 0.8045(3) 0.0220(9) Uani 1 1 d . . . . .
C12 C 0.7433(4) 0.6042(4) 0.8820(3) 0.0195(9) Uani 1 1 d . . . . .
C13 C 0.8430(4) 0.5822(4) 0.8918(3) 0.0205(9) Uani 1 1 d . . . . .
C14 C 0.8195(4) 0.5088(4) 0.8225(3) 0.0208(9) Uani 1 1 d . . . . .
C15 C 0.7050(4) 0.4885(4) 0.7688(3) 0.0204(9) Uani 1 1 d . . . . .
C16 C 0.5353(4) 0.5387(5) 0.7734(3) 0.0298(11) Uani 1 1 d . . . . .
H16A H 0.507439 0.532619 0.713296 0.045 Uiso 1 1 calc R U . . .
H16B H 0.530336 0.603276 0.796195 0.045 Uiso 1 1 calc R U . . .
H16C H 0.488075 0.474189 0.790553 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7261(5) 0.6635(4) 0.9468(3) 0.0274(11) Uani 1 1 d . . . . .
H17A H 0.797766 0.724589 0.976508 0.041 Uiso 1 1 calc R U . . .
H17B H 0.704081 0.614121 0.985385 0.041 Uiso 1 1 calc R U . . .
H17C H 0.665138 0.690567 0.920944 0.041 Uiso 1 1 calc R U . . .
C18 C 0.9467(5) 0.6142(4) 0.9688(3) 0.0312(11) Uani 1 1 d . . . . .
H18A H 1.013506 0.617244 0.955243 0.047 Uiso 1 1 calc R U . . .
H18B H 0.933218 0.560725 1.006695 0.047 Uiso 1 1 calc R U . . .
H18C H 0.961170 0.685592 0.994932 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8950(5) 0.4525(4) 0.8140(3) 0.0301(11) Uani 1 1 d . . . . .
H19A H 0.881578 0.387965 0.842217 0.045 Uiso 1 1 calc R U . . .
H19B H 0.975671 0.501599 0.838698 0.045 Uiso 1 1 calc R U . . .
H19C H 0.877130 0.430954 0.755676 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6374(5) 0.4080(4) 0.6931(3) 0.0317(11) Uani 1 1 d . . . . .
H20A H 0.689768 0.387301 0.674075 0.048 Uiso 1 1 calc R U . . .
H20B H 0.594768 0.440139 0.650133 0.048 Uiso 1 1 calc R U . . .
H20C H 0.583273 0.343620 0.705420 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7840(4) 0.6981(4) 0.4757(3) 0.0216(9) Uani 1 1 d . . . . .
C22 C 0.7566(4) 0.5963(4) 0.5063(3) 0.0239(10) Uani 1 1 d . . . . .
C23 C 0.8616(5) 0.5856(4) 0.5530(3) 0.0295(11) Uani 1 1 d . . . . .
C24 C 0.9538(5) 0.6818(5) 0.5519(3) 0.0293(11) Uani 1 1 d . . . . .
C25 C 0.9060(4) 0.7507(4) 0.5050(3) 0.0227(10) Uani 1 1 d . . . . .
C26 C 0.7029(4) 0.7268(4) 0.4050(3) 0.0259(10) Uani 1 1 d . . . . .
H26A H 0.727148 0.805793 0.408906 0.039 Uiso 1 1 calc R U . . .
H26B H 0.625039 0.695040 0.406822 0.039 Uiso 1 1 calc R U . . .
H26C H 0.703360 0.698424 0.353196 0.039 Uiso 1 1 calc R U . . .
C27 C 0.6389(5) 0.5116(4) 0.4837(3) 0.0357(13) Uani 1 1 d . . . . .
H27A H 0.583615 0.546100 0.478616 0.054 Uiso 1 1 calc R U . . .
H27B H 0.636466 0.463775 0.526424 0.054 Uiso 1 1 calc R U . . .
H27C H 0.618948 0.468973 0.431108 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8731(8) 0.4847(6) 0.5853(4) 0.0524(19) Uani 1 1 d . . . . .
H28A H 0.878452 0.440148 0.543108 0.079 Uiso 1 1 calc R U . . .
H28B H 0.805679 0.443705 0.599600 0.079 Uiso 1 1 calc R U . . .
H28C H 0.942613 0.504155 0.634375 0.079 Uiso 1 1 calc R U . . .
C29 C 1.0796(5) 0.7012(7) 0.5845(4) 0.0480(18) Uani 1 1 d . . . . .
H29A H 1.096278 0.664237 0.633075 0.072 Uiso 1 1 calc R U . . .
H29B H 1.124869 0.779118 0.599571 0.072 Uiso 1 1 calc R U . . .
H29C H 1.099716 0.672797 0.542056 0.072 Uiso 1 1 calc R U . . .
C30 C 0.9696(5) 0.8554(5) 0.4811(3) 0.0335(12) Uani 1 1 d . . . . .
H30A H 0.987318 0.841003 0.432720 0.050 Uiso 1 1 calc R U . . .
H30B H 1.041248 0.894966 0.526725 0.050 Uiso 1 1 calc R U . . .
H30C H 0.921960 0.898947 0.468019 0.050 Uiso 1 1 calc R U . . .
C31 C 1.1568(4) 1.0383(4) 0.8180(3) 0.0243(10) Uani 1 1 d . . . . .
C32 C 1.1915(4) 0.9730(4) 0.7760(3) 0.0229(10) Uani 1 1 d . . . . .
C33 C 1.2033(4) 0.8870(4) 0.8221(3) 0.0237(10) Uani 1 1 d . . . . .
C34 C 1.1732(4) 0.8988(4) 0.8919(3) 0.0225(9) Uani 1 1 d . . . . .
C35 C 1.1473(4) 0.9937(4) 0.8909(3) 0.0209(9) Uani 1 1 d . . . . .
C36 C 1.1510(5) 1.1454(4) 0.7959(4) 0.0349(12) Uani 1 1 d . . . . .
H36A H 1.229039 1.199457 0.808607 0.052 Uiso 1 1 calc R U . . .
H36B H 1.112618 1.168730 0.827674 0.052 Uiso 1 1 calc R U . . .
H36C H 1.107581 1.137993 0.737087 0.052 Uiso 1 1 calc R U . . .
C37 C 1.2247(5) 1.0015(5) 0.7021(3) 0.0341(12) Uani 1 1 d . . . . .
H37A H 1.297468 1.064425 0.718321 0.051 Uiso 1 1 calc R U . . .
H37B H 1.164602 1.018769 0.661065 0.051 Uiso 1 1 calc R U . . .
H37C H 1.233872 0.939857 0.678670 0.051 Uiso 1 1 calc R U . . .
C38 C 1.2547(5) 0.8088(5) 0.8080(4) 0.0341(12) Uani 1 1 d . . . . .
H38A H 1.250529 0.803975 0.750641 0.051 Uiso 1 1 calc R U . . .
H38B H 1.211974 0.737269 0.819425 0.051 Uiso 1 1 calc R U . . .
H38C H 1.335231 0.834026 0.844510 0.051 Uiso 1 1 calc R U . . .
C39 C 1.1874(5) 0.8338(5) 0.9623(3) 0.0381(13) Uani 1 1 d . . . . .
H39A H 1.266536 0.866040 1.001374 0.057 Uiso 1 1 calc R U . . .
H39B H 1.170976 0.759222 0.941570 0.057 Uiso 1 1 calc R U . . .
H39C H 1.134061 0.833853 0.990001 0.057 Uiso 1 1 calc R U . . .
C40 C 1.1275(5) 1.0413(5) 0.9602(3) 0.0302(11) Uani 1 1 d . . . . .
H40A H 1.201624 1.083940 1.002543 0.045 Uiso 1 1 calc R U . . .
H40B H 1.082825 0.982799 0.983883 0.045 Uiso 1 1 calc R U . . .
H40C H 1.085011 1.088152 0.939361 0.045 Uiso 1 1 calc R U . . .
C47' C 0.2681(19) 0.5406(17) 0.8185(12) 0.037(4) Uani 0.338(10) 1 d D U P A 2
D47' D 0.322250 0.585905 0.867906 0.044 Uiso 0.338(10) 1 calc R U P A 2
C48' C 0.276(2) 0.5668(18) 0.7435(14) 0.040(4) Uani 0.338(10) 1 d D U P A 2
D48' D 0.331132 0.633934 0.740121 0.048 Uiso 0.338(10) 1 calc R U P A 2
C49' C 0.2030(19) 0.4950(16) 0.6732(12) 0.041(4) Uani 0.338(10) 1 d D U P A 2
D49' D 0.213049 0.509988 0.622174 0.049 Uiso 0.338(10) 1 calc R U P A 2
C50' C 0.1161(17) 0.4020(15) 0.6762(12) 0.042(4) Uani 0.338(10) 1 d D U P A 2
D50' D 0.068403 0.351626 0.627964 0.050 Uiso 0.338(10) 1 calc R U P A 2
C51' C 0.0986(19) 0.3823(18) 0.7497(13) 0.031(4) Uani 0.338(10) 1 d D U P A 2
D51' D 0.031951 0.325078 0.751352 0.037 Uiso 0.338(10) 1 calc R U P A 2
C52' C 0.1803(18) 0.4477(17) 0.8206(11) 0.034(4) Uani 0.338(10) 1 d D U P A 2
D52' D 0.175866 0.428095 0.872291 0.041 Uiso 0.338(10) 1 calc R U P A 2
C47 C 0.2945(9) 0.5675(9) 0.8039(7) 0.038(3) Uani 0.662(10) 1 d D U P A 1
D47 D 0.358624 0.631817 0.831845 0.045 Uiso 0.662(10) 1 calc R U P A 1
C48 C 0.2619(12) 0.5411(10) 0.7202(7) 0.042(3) Uani 0.662(10) 1 d D U P A 1
D48 D 0.305419 0.585786 0.690652 0.050 Uiso 0.662(10) 1 calc R U P A 1
C49 C 0.1663(10) 0.4500(9) 0.6796(7) 0.046(3) Uani 0.662(10) 1 d D U P A 1
D49 D 0.141500 0.434387 0.621515 0.055 Uiso 0.662(10) 1 calc R U P A 1
C50 C 0.1062(11) 0.3812(10) 0.7226(7) 0.043(3) Uani 0.662(10) 1 d D U P A 1
D50 D 0.043233 0.316138 0.694780 0.052 Uiso 0.662(10) 1 calc R U P A 1
C51 C 0.1385(9) 0.4077(8) 0.8069(6) 0.034(2) Uani 0.662(10) 1 d D U P A 1
D51 D 0.095809 0.362811 0.836755 0.040 Uiso 0.662(10) 1 calc R U P A 1
C52 C 0.2336(8) 0.5001(8) 0.8465(6) 0.033(2) Uani 0.662(10) 1 d D U P A 1
D52 D 0.257254 0.517432 0.904313 0.039 Uiso 0.662(10) 1 calc R U P A 1
C41 C 0.5903(8) 0.3241(6) 0.9143(5) 0.0569(19) Uani 1 1 d . . . . .
D41 D 0.638431 0.392992 0.907081 0.068 Uiso 1 1 calc R U . . .
C42 C 0.5960(6) 0.2330(6) 0.8858(4) 0.0494(17) Uani 1 1 d . . . . .
D42 D 0.647584 0.238164 0.857594 0.059 Uiso 1 1 calc R U . . .
C43 C 0.5279(6) 0.1325(6) 0.8969(4) 0.0456(15) Uani 1 1 d . . . . .
D43 D 0.532213 0.068747 0.876293 0.055 Uiso 1 1 calc R U . . .
C44 C 0.4539(5) 0.1254(6) 0.9380(4) 0.0477(16) Uani 1 1 d . . . . .
D44 D 0.408161 0.056503 0.946960 0.057 Uiso 1 1 calc R U . . .
C45 C 0.4455(6) 0.2165(7) 0.9659(5) 0.0529(18) Uani 1 1 d . . . . .
D45 D 0.393057 0.211205 0.993337 0.064 Uiso 1 1 calc R U . . .
C46 C 0.5142(8) 0.3169(7) 0.9541(5) 0.059(2) Uani 1 1 d . . . . .
D46 D 0.508937 0.380860 0.973421 0.071 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 I1 3.0681(3) . ?
U1 I2 3.0825(3) . ?
U1 S1 2.7724(11) . ?
U1 S2 2.7759(10) . ?
U1 S3 2.7770(10) . ?
U1 C1 2.802(4) . ?
U1 C2 2.801(5) . ?
U1 C3 2.777(4) . ?
U1 C4 2.774(4) . ?
U1 C5 2.785(5) . ?
Mo1 S1 2.3598(10) . ?
Mo1 S3 2.3430(11) . ?
Mo1 S4 2.3250(11) . ?
Mo1 C11 2.366(5) . ?
Mo1 C12 2.382(4) . ?
Mo1 C13 2.355(4) . ?
Mo1 C14 2.375(4) . ?
Mo1 C15 2.373(5) . ?
Mo2 S2 2.3586(11) . ?
Mo2 S3 2.3433(11) . ?
Mo2 S4 2.3219(11) . ?
Mo2 C31 2.376(5) . ?
Mo2 C32 2.380(5) . ?
Mo2 C33 2.377(4) . ?
Mo2 C34 2.335(4) . ?
Mo2 C35 2.373(5) . ?
Mo3 S1 2.3878(11) . ?
Mo3 S2 2.3938(11) . ?
Mo3 S4 2.3318(11) . ?
Mo3 C21 2.424(5) . ?
Mo3 C22 2.389(5) . ?
Mo3 C23 2.359(5) . ?
Mo3 C24 2.358(5) . ?
Mo3 C25 2.390(4) . ?
C1 C2 1.422(7) . ?
C1 C5 1.423(7) . ?
C1 C6 1.487(7) . ?
C2 C3 1.425(7) . ?
C2 C7 1.495(7) . ?
C3 C4 1.419(6) . ?
C3 C8 1.484(7) . ?
C4 C5 1.409(7) . ?
C4 C9 1.488(6) . ?
C5 C10 1.505(7) . ?
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 1.429(6) . ?
C11 C15 1.416(7) . ?
C11 C16 1.504(7) . ?
C12 C13 1.417(7) . ?
C12 C17 1.498(6) . ?
C13 C14 1.428(6) . ?
C13 C18 1.498(7) . ?
C14 C15 1.427(7) . ?
C14 C19 1.494(7) . ?
C15 C20 1.491(7) . ?
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 1.427(7) . ?
C21 C25 1.424(7) . ?
C21 C26 1.498(7) . ?
C22 C23 1.426(7) . ?
C22 C27 1.488(7) . ?
C23 C24 1.428(8) . ?
C23 C28 1.497(8) . ?
C24 C25 1.412(7) . ?
C24 C29 1.503(8) . ?
C25 C30 1.492(7) . ?
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 1.419(7) . ?
C31 C35 1.423(7) . ?
C31 C36 1.502(7) . ?
C32 C33 1.425(7) . ?
C32 C37 1.497(7) . ?
C33 C34 1.421(7) . ?
C33 C38 1.495(7) . ?
C34 C35 1.425(7) . ?
C34 C39 1.500(7) . ?
C35 C40 1.500(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 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C47' D47' 0.9500 . ?
C47' C48' 1.377(13) . ?
C47' C52' 1.376(13) . ?
C48' D48' 0.9500 . ?
C48' C49' 1.381(13) . ?
C49' D49' 0.9500 . ?
C49' C50' 1.375(13) . ?
C50' D50' 0.9500 . ?
C50' C51' 1.381(13) . ?
C51' D51' 0.9500 . ?
C51' C52' 1.379(13) . ?
C52' D52' 0.9500 . ?
C47 D47 0.9500 . ?
C47 C48 1.379(11) . ?
C47 C52 1.374(10) . ?
C48 D48 0.9500 . ?
C48 C49 1.377(11) . ?
C49 D49 0.9500 . ?
C49 C50 1.382(11) . ?
C50 D50 0.9500 . ?
C50 C51 1.389(11) . ?
C51 D51 0.9500 . ?
C51 C52 1.380(10) . ?
C52 D52 0.9500 . ?
C41 D41 0.9500 . ?
C41 C42 1.349(11) . ?
C41 C46 1.379(11) . ?
C42 D42 0.9500 . ?
C42 C43 1.379(10) . ?
C43 D43 0.9500 . ?
C43 C44 1.373(10) . ?
C44 D44 0.9500 . ?
C44 C45 1.362(11) . ?
C45 D45 0.9500 . ?
C45 C46 1.385(12) . ?
C46 D46 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
I1 U1 I2 85.065(9) . . ?
S1 U1 I1 94.19(2) . . ?
S1 U1 I2 158.52(2) . . ?
S1 U1 S2 78.83(3) . . ?
S1 U1 S3 80.57(3) . . ?
S1 U1 C1 121.65(11) . . ?
S1 U1 C2 92.63(11) . . ?
S1 U1 C3 76.85(10) . . ?
S1 U1 C4 95.14(10) . . ?
S1 U1 C5 123.41(10) . . ?
S2 U1 I1 159.23(2) . . ?
S2 U1 I2 94.34(2) . . ?
S2 U1 S3 81.11(3) . . ?
S2 U1 C1 120.65(10) . . ?
S2 U1 C2 124.17(10) . . ?
S2 U1 C3 96.13(10) . . ?
S2 U1 C5 91.34(11) . . ?
S3 U1 I1 78.44(2) . . ?
S3 U1 I2 78.25(2) . . ?
S3 U1 C1 149.85(10) . . ?
S3 U1 C2 152.28(10) . . ?
S3 U1 C5 153.14(11) . . ?
C1 U1 I1 79.71(10) . . ?
C1 U1 I2 79.40(10) . . ?
C2 U1 I1 75.27(10) . . ?
C2 U1 I2 107.83(11) . . ?
C2 U1 C1 29.41(15) . . ?
C3 U1 I1 101.32(9) . . ?
C3 U1 I2 124.40(9) . . ?
C3 U1 S3 157.35(10) . . ?
C3 U1 C1 48.80(13) . . ?
C3 U1 C2 29.61(13) . . ?
C3 U1 C5 48.70(13) . . ?
C4 U1 I1 123.39(9) . . ?
C4 U1 I2 103.19(10) . . ?
C4 U1 S2 77.01(9) . . ?
C4 U1 S3 158.12(10) . . ?
C4 U1 C1 48.63(13) . . ?
C4 U1 C2 48.63(13) . . ?
C4 U1 C3 29.61(13) . . ?
C4 U1 C5 29.36(14) . . ?
C5 U1 I1 108.62(11) . . ?
C5 U1 I2 76.66(10) . . ?
C5 U1 C1 29.50(15) . . ?
C5 U1 C2 48.51(15) . . ?
S1 Mo1 C11 87.75(12) . . ?
S1 Mo1 C12 116.84(12) . . ?
S1 Mo1 C14 124.88(12) . . ?
S1 Mo1 C15 92.26(12) . . ?
S3 Mo1 S1 99.46(4) . . ?
S3 Mo1 C11 112.88(12) . . ?
S3 Mo1 C12 88.02(11) . . ?
S3 Mo1 C13 97.75(12) . . ?
S3 Mo1 C14 132.11(11) . . ?
S3 Mo1 C15 145.39(12) . . ?
S4 Mo1 S1 103.65(4) . . ?
S4 Mo1 S3 102.40(4) . . ?
S4 Mo1 C11 140.60(12) . . ?
S4 Mo1 C12 135.93(12) . . ?
S4 Mo1 C13 101.13(12) . . ?
S4 Mo1 C14 85.29(12) . . ?
S4 Mo1 C15 106.29(12) . . ?
C11 Mo1 C12 35.04(16) . . ?
C11 Mo1 C14 58.28(16) . . ?
C11 Mo1 C15 34.76(16) . . ?
C13 Mo1 S1 145.85(12) . . ?
C13 Mo1 C11 58.33(16) . . ?
C13 Mo1 C12 34.80(16) . . ?
C13 Mo1 C14 35.14(16) . . ?
C13 Mo1 C15 58.14(16) . . ?
C14 Mo1 C12 58.06(16) . . ?
C15 Mo1 C12 57.82(15) . . ?
C15 Mo1 C14 34.97(16) . . ?
S2 Mo2 C31 89.43(13) . . ?
S2 Mo2 C32 91.10(12) . . ?
S2 Mo2 C33 122.54(13) . . ?
S2 Mo2 C35 119.52(12) . . ?
S3 Mo2 S2 100.33(4) . . ?
S3 Mo2 C31 109.60(13) . . ?
S3 Mo2 C32 142.88(12) . . ?
S3 Mo2 C33 133.28(12) . . ?
S3 Mo2 C35 86.08(11) . . ?
S4 Mo2 S2 104.65(4) . . ?
S4 Mo2 S3 102.49(4) . . ?
S4 Mo2 C31 141.94(12) . . ?
S4 Mo2 C32 108.59(13) . . ?
S4 Mo2 C33 85.06(13) . . ?
S4 Mo2 C34 97.75(13) . . ?
S4 Mo2 C35 132.78(12) . . ?
C31 Mo2 C32 34.72(17) . . ?
C31 Mo2 C33 58.10(17) . . ?
C33 Mo2 C32 34.88(17) . . ?
C34 Mo2 S2 146.72(13) . . ?
C34 Mo2 S3 98.44(12) . . ?
C34 Mo2 C31 58.32(17) . . ?
C34 Mo2 C32 58.15(17) . . ?
C34 Mo2 C33 35.11(17) . . ?
C34 Mo2 C35 35.22(17) . . ?
C35 Mo2 C31 34.88(17) . . ?
C35 Mo2 C32 57.92(16) . . ?
C35 Mo2 C33 58.29(17) . . ?
S1 Mo3 S2 94.91(4) . . ?
S1 Mo3 C21 102.97(12) . . ?
S1 Mo3 C22 91.95(13) . . ?
S1 Mo3 C25 136.56(12) . . ?
S2 Mo3 C21 104.40(12) . . ?
S4 Mo3 S1 102.58(4) . . ?
S4 Mo3 S2 103.25(4) . . ?
S4 Mo3 C21 140.19(12) . . ?
S4 Mo3 C22 115.06(13) . . ?
S4 Mo3 C23 83.88(13) . . ?
S4 Mo3 C24 85.59(13) . . ?
S4 Mo3 C25 117.68(12) . . ?
C22 Mo3 S2 138.49(12) . . ?
C22 Mo3 C21 34.47(16) . . ?
C22 Mo3 C25 57.57(17) . . ?
C23 Mo3 S1 115.11(15) . . ?
C23 Mo3 S2 147.11(15) . . ?
C23 Mo3 C21 57.68(17) . . ?
C23 Mo3 C22 34.94(18) . . ?
C23 Mo3 C25 57.93(18) . . ?
C24 Mo3 S1 149.04(14) . . ?
C24 Mo3 S2 112.44(15) . . ?
C24 Mo3 C21 57.52(17) . . ?
C24 Mo3 C22 58.07(18) . . ?
C24 Mo3 C23 35.2(2) . . ?
C24 Mo3 C25 34.60(18) . . ?
C25 Mo3 S2 91.32(13) . . ?
C25 Mo3 C21 34.41(16) . . ?
Mo1 S1 U1 89.82(3) . . ?
Mo1 S1 Mo3 75.22(3) . . ?
Mo3 S1 U1 92.96(3) . . ?
Mo2 S2 U1 89.07(3) . . ?
Mo2 S2 Mo3 74.29(3) . . ?
Mo3 S2 U1 92.74(3) . . ?
Mo1 S3 U1 90.05(3) . . ?
Mo1 S3 Mo2 75.37(3) . . ?
Mo2 S3 U1 89.36(3) . . ?
Mo1 S4 Mo3 76.96(3) . . ?
Mo2 S4 Mo1 76.12(3) . . ?
Mo2 S4 Mo3 76.15(3) . . ?
C2 C1 U1 75.2(3) . . ?
C2 C1 C5 107.5(4) . . ?
C2 C1 C6 125.5(5) . . ?
C5 C1 U1 74.6(3) . . ?
C5 C1 C6 126.6(5) . . ?
C6 C1 U1 121.4(3) . . ?
C1 C2 U1 75.3(3) . . ?
C1 C2 C3 108.1(4) . . ?
C1 C2 C7 127.1(5) . . ?
C3 C2 U1 74.3(3) . . ?
C3 C2 C7 124.1(5) . . ?
C7 C2 U1 123.8(3) . . ?
C2 C3 U1 76.1(3) . . ?
C2 C3 C8 124.9(4) . . ?
C4 C3 U1 75.1(3) . . ?
C4 C3 C2 107.6(4) . . ?
C4 C3 C8 126.3(4) . . ?
C8 C3 U1 124.5(3) . . ?
C3 C4 U1 75.3(2) . . ?
C3 C4 C9 125.1(4) . . ?
C5 C4 U1 75.7(3) . . ?
C5 C4 C3 108.4(4) . . ?
C5 C4 C9 125.6(4) . . ?
C9 C4 U1 123.8(3) . . ?
C1 C5 U1 75.9(3) . . ?
C1 C5 C10 126.6(5) . . ?
C4 C5 U1 74.9(3) . . ?
C4 C5 C1 108.4(4) . . ?
C4 C5 C10 124.4(5) . . ?
C10 C5 U1 122.4(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 73.1(3) . . ?
C12 C11 C16 125.8(5) . . ?
C15 C11 Mo1 72.9(3) . . ?
C15 C11 C12 107.8(4) . . ?
C15 C11 C16 125.7(5) . . ?
C16 C11 Mo1 127.4(3) . . ?
C11 C12 Mo1 71.9(3) . . ?
C11 C12 C17 126.5(5) . . ?
C13 C12 Mo1 71.6(3) . . ?
C13 C12 C11 107.9(4) . . ?
C13 C12 C17 125.1(4) . . ?
C17 C12 Mo1 128.4(3) . . ?
C12 C13 Mo1 73.6(3) . . ?
C12 C13 C14 108.5(4) . . ?
C12 C13 C18 125.0(4) . . ?
C14 C13 Mo1 73.2(3) . . ?
C14 C13 C18 125.7(4) . . ?
C18 C13 Mo1 127.6(3) . . ?
C13 C14 Mo1 71.7(3) . . ?
C13 C14 C19 125.8(4) . . ?
C15 C14 Mo1 72.4(3) . . ?
C15 C14 C13 107.2(4) . . ?
C15 C14 C19 126.6(4) . . ?
C19 C14 Mo1 127.7(3) . . ?
C11 C15 Mo1 72.4(3) . . ?
C11 C15 C14 108.7(4) . . ?
C11 C15 C20 123.9(5) . . ?
C14 C15 Mo1 72.6(3) . . ?
C14 C15 C20 127.0(4) . . ?
C20 C15 Mo1 127.0(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 Mo3 71.4(3) . . ?
C22 C21 C26 124.6(4) . . ?
C25 C21 Mo3 71.5(3) . . ?
C25 C21 C22 107.6(4) . . ?
C25 C21 C26 125.1(4) . . ?
C26 C21 Mo3 137.3(3) . . ?
C21 C22 Mo3 74.1(3) . . ?
C21 C22 C27 124.9(5) . . ?
C23 C22 Mo3 71.4(3) . . ?
C23 C22 C21 108.0(5) . . ?
C23 C22 C27 126.6(5) . . ?
C27 C22 Mo3 126.2(3) . . ?
C22 C23 Mo3 73.7(3) . . ?
C22 C23 C24 107.7(5) . . ?
C22 C23 C28 125.7(6) . . ?
C24 C23 Mo3 72.3(3) . . ?
C24 C23 C28 125.9(6) . . ?
C28 C23 Mo3 127.1(4) . . ?
C23 C24 Mo3 72.4(3) . . ?
C23 C24 C29 126.5(6) . . ?
C25 C24 Mo3 73.9(3) . . ?
C25 C24 C23 108.2(5) . . ?
C25 C24 C29 124.9(6) . . ?
C29 C24 Mo3 125.9(4) . . ?
C21 C25 Mo3 74.1(3) . . ?
C21 C25 C30 124.3(5) . . ?
C24 C25 Mo3 71.5(3) . . ?
C24 C25 C21 108.5(5) . . ?
C24 C25 C30 126.9(5) . . ?
C30 C25 Mo3 125.5(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 Mo2 72.8(3) . . ?
C32 C31 C35 108.1(4) . . ?
C32 C31 C36 124.9(5) . . ?
C35 C31 Mo2 72.4(3) . . ?
C35 C31 C36 126.3(5) . . ?
C36 C31 Mo2 128.3(4) . . ?
C31 C32 Mo2 72.5(3) . . ?
C31 C32 C33 108.5(4) . . ?
C31 C32 C37 124.0(5) . . ?
C33 C32 Mo2 72.4(3) . . ?
C33 C32 C37 127.1(5) . . ?
C37 C32 Mo2 127.3(3) . . ?
C32 C33 Mo2 72.7(3) . . ?
C32 C33 C38 126.9(5) . . ?
C34 C33 Mo2 70.8(3) . . ?
C34 C33 C32 107.2(4) . . ?
C34 C33 C38 125.3(5) . . ?
C38 C33 Mo2 128.7(4) . . ?
C33 C34 Mo2 74.1(3) . . ?
C33 C34 C35 108.7(4) . . ?
C33 C34 C39 125.0(5) . . ?
C35 C34 Mo2 73.9(3) . . ?
C35 C34 C39 125.4(5) . . ?
C39 C34 Mo2 126.6(4) . . ?
C31 C35 Mo2 72.7(3) . . ?
C31 C35 C34 107.4(4) . . ?
C31 C35 C40 127.9(5) . . ?
C34 C35 Mo2 70.9(3) . . ?
C34 C35 C40 124.3(4) . . ?
C40 C35 Mo2 126.9(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 . . ?
C48' C47' D47' 120.6 . . ?
C52' C47' D47' 120.6 . . ?
C52' C47' C48' 118.8(14) . . ?
C47' C48' D48' 120.2 . . ?
C47' C48' C49' 119.7(15) . . ?
C49' C48' D48' 120.2 . . ?
C48' C49' D49' 119.6 . . ?
C50' C49' C48' 120.7(15) . . ?
C50' C49' D49' 119.6 . . ?
C49' C50' D50' 120.2 . . ?
C49' C50' C51' 119.7(15) . . ?
C51' C50' D50' 120.2 . . ?
C50' C51' D51' 120.8 . . ?
C52' C51' C50' 118.3(14) . . ?
C52' C51' D51' 120.8 . . ?
C47' C52' C51' 121.8(14) . . ?
C47' C52' D52' 119.1 . . ?
C51' C52' D52' 119.1 . . ?
C48 C47 D47 120.3 . . ?
C52 C47 D47 120.3 . . ?
C52 C47 C48 119.4(9) . . ?
C47 C48 D48 120.0 . . ?
C49 C48 C47 120.0(10) . . ?
C49 C48 D48 120.0 . . ?
C48 C49 D49 119.7 . . ?
C48 C49 C50 120.5(10) . . ?
C50 C49 D49 119.7 . . ?
C49 C50 D50 120.2 . . ?
C49 C50 C51 119.6(10) . . ?
C51 C50 D50 120.2 . . ?
C50 C51 D51 120.5 . . ?
C52 C51 C50 119.1(9) . . ?
C52 C51 D51 120.5 . . ?
C47 C52 C51 121.3(9) . . ?
C47 C52 D52 119.4 . . ?
C51 C52 D52 119.4 . . ?
C42 C41 D41 120.1 . . ?
C42 C41 C46 119.8(7) . . ?
C46 C41 D41 120.1 . . ?
C41 C42 D42 119.6 . . ?
C41 C42 C43 120.8(7) . . ?
C43 C42 D42 119.6 . . ?
C42 C43 D43 120.3 . . ?
C44 C43 C42 119.4(7) . . ?
C44 C43 D43 120.3 . . ?
C43 C44 D44 119.7 . . ?
C45 C44 C43 120.5(7) . . ?
C45 C44 D44 119.7 . . ?
C44 C45 D45 120.3 . . ?
C44 C45 C46 119.4(6) . . ?
C46 C45 D45 120.3 . . ?
C41 C46 C45 120.0(7) . . ?
C41 C46 D46 120.0 . . ?
C45 C46 D46 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 C1 C2 C3 -67.7(3) . . . . ?
U1 C1 C2 C7 121.6(5) . . . . ?
U1 C1 C5 C4 68.5(3) . . . . ?
U1 C1 C5 C10 -120.1(5) . . . . ?
U1 C2 C3 C4 -69.1(3) . . . . ?
U1 C2 C3 C8 122.6(4) . . . . ?
U1 C3 C4 C5 -69.2(3) . . . . ?
U1 C3 C4 C9 121.2(4) . . . . ?
U1 C4 C5 C1 -69.2(3) . . . . ?
U1 C4 C5 C10 119.2(5) . . . . ?
Mo1 C11 C12 C13 -62.9(3) . . . . ?
Mo1 C11 C12 C17 124.8(5) . . . . ?
Mo1 C11 C15 C14 64.0(3) . . . . ?
Mo1 C11 C15 C20 -123.2(5) . . . . ?
Mo1 C12 C13 C14 -65.4(3) . . . . ?
Mo1 C12 C13 C18 124.8(5) . . . . ?
Mo1 C13 C14 C15 -64.2(3) . . . . ?
Mo1 C13 C14 C19 123.7(5) . . . . ?
Mo1 C14 C15 C11 -63.8(3) . . . . ?
Mo1 C14 C15 C20 123.6(5) . . . . ?
Mo2 C31 C32 C33 -64.0(3) . . . . ?
Mo2 C31 C32 C37 123.6(5) . . . . ?
Mo2 C31 C35 C34 62.8(3) . . . . ?
Mo2 C31 C35 C40 -123.7(5) . . . . ?
Mo2 C32 C33 C34 -62.8(3) . . . . ?
Mo2 C32 C33 C38 125.8(5) . . . . ?
Mo2 C33 C34 C35 -66.3(3) . . . . ?
Mo2 C33 C34 C39 123.9(5) . . . . ?
Mo2 C34 C35 C31 -64.0(3) . . . . ?
Mo2 C34 C35 C40 122.2(5) . . . . ?
Mo3 C21 C22 C23 -63.8(3) . . . . ?
Mo3 C21 C22 C27 123.4(5) . . . . ?
Mo3 C21 C25 C24 63.7(3) . . . . ?
Mo3 C21 C25 C30 -122.4(5) . . . . ?
Mo3 C22 C23 C24 -64.8(3) . . . . ?
Mo3 C22 C23 C28 124.4(5) . . . . ?
Mo3 C23 C24 C25 -65.9(3) . . . . ?
Mo3 C23 C24 C29 122.0(5) . . . . ?
Mo3 C24 C25 C21 -65.4(3) . . . . ?
Mo3 C24 C25 C30 120.9(5) . . . . ?
C1 C2 C3 U1 68.4(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C1 C2 C3 C8 -169.0(4) . . . . ?
C2 C1 C5 U1 -68.6(3) . . . . ?
C2 C1 C5 C4 -0.1(5) . . . . ?
C2 C1 C5 C10 171.3(5) . . . . ?
C2 C3 C4 U1 69.8(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C9 -169.0(4) . . . . ?
C3 C4 C5 U1 68.9(3) . . . . ?
C3 C4 C5 C1 -0.3(5) . . . . ?
C3 C4 C5 C10 -172.0(5) . . . . ?
C5 C1 C2 U1 68.2(3) . . . . ?
C5 C1 C2 C3 0.5(5) . . . . ?
C5 C1 C2 C7 -170.2(5) . . . . ?
C6 C1 C2 U1 -118.3(5) . . . . ?
C6 C1 C2 C3 174.1(4) . . . . ?
C6 C1 C2 C7 3.3(8) . . . . ?
C6 C1 C5 U1 117.9(5) . . . . ?
C6 C1 C5 C4 -173.6(4) . . . . ?
C6 C1 C5 C10 -2.1(8) . . . . ?
C7 C2 C3 U1 -120.5(5) . . . . ?
C7 C2 C3 C4 170.3(5) . . . . ?
C7 C2 C3 C8 2.1(7) . . . . ?
C8 C3 C4 U1 -122.1(5) . . . . ?
C8 C3 C4 C5 168.7(4) . . . . ?
C8 C3 C4 C9 -0.9(7) . . . . ?
C9 C4 C5 U1 -121.6(4) . . . . ?
C9 C4 C5 C1 169.2(4) . . . . ?
C9 C4 C5 C10 -2.4(8) . . . . ?
C11 C12 C13 Mo1 63.1(3) . . . . ?
C11 C12 C13 C14 -2.3(5) . . . . ?
C11 C12 C13 C18 -172.1(5) . . . . ?
C12 C11 C15 Mo1 -65.2(3) . . . . ?
C12 C11 C15 C14 -1.2(5) . . . . ?
C12 C11 C15 C20 171.6(4) . . . . ?
C12 C13 C14 Mo1 65.7(3) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
C12 C13 C14 C19 -170.6(5) . . . . ?
C13 C14 C15 Mo1 63.7(3) . . . . ?
C13 C14 C15 C11 -0.2(5) . . . . ?
C13 C14 C15 C20 -172.7(5) . . . . ?
C15 C11 C12 Mo1 65.1(3) . . . . ?
C15 C11 C12 C13 2.2(5) . . . . ?
C15 C11 C12 C17 -170.1(4) . . . . ?
C16 C11 C12 Mo1 -124.3(5) . . . . ?
C16 C11 C12 C13 172.8(4) . . . . ?
C16 C11 C12 C17 0.6(8) . . . . ?
C16 C11 C15 Mo1 124.1(5) . . . . ?
C16 C11 C15 C14 -171.9(4) . . . . ?
C16 C11 C15 C20 1.0(8) . . . . ?
C17 C12 C13 Mo1 -124.5(5) . . . . ?
C17 C12 C13 C14 170.1(4) . . . . ?
C17 C12 C13 C18 0.3(8) . . . . ?
C18 C13 C14 Mo1 -124.6(5) . . . . ?
C18 C13 C14 C15 171.2(5) . . . . ?
C18 C13 C14 C19 -0.9(8) . . . . ?
C19 C14 C15 Mo1 -124.3(5) . . . . ?
C19 C14 C15 C11 171.9(5) . . . . ?
C19 C14 C15 C20 -0.7(8) . . . . ?
C21 C22 C23 Mo3 65.6(3) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C21 C22 C23 C28 -170.1(5) . . . . ?
C22 C21 C25 Mo3 -62.7(3) . . . . ?
C22 C21 C25 C24 1.0(5) . . . . ?
C22 C21 C25 C30 174.9(4) . . . . ?
C22 C23 C24 Mo3 65.7(3) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C22 C23 C24 C29 -172.3(5) . . . . ?
C23 C24 C25 Mo3 64.9(3) . . . . ?
C23 C24 C25 C21 -0.5(5) . . . . ?
C23 C24 C25 C30 -174.2(4) . . . . ?
C25 C21 C22 Mo3 62.7(3) . . . . ?
C25 C21 C22 C23 -1.1(5) . . . . ?
C25 C21 C22 C27 -173.9(5) . . . . ?
C26 C21 C22 Mo3 -135.2(5) . . . . ?
C26 C21 C22 C23 161.0(4) . . . . ?
C26 C21 C22 C27 -11.8(8) . . . . ?
C26 C21 C25 Mo3 135.3(5) . . . . ?
C26 C21 C25 C24 -161.0(4) . . . . ?
C26 C21 C25 C30 12.9(7) . . . . ?
C27 C22 C23 Mo3 -121.7(5) . . . . ?
C27 C22 C23 C24 173.4(5) . . . . ?
C27 C22 C23 C28 2.6(8) . . . . ?
C28 C23 C24 Mo3 -123.5(5) . . . . ?
C28 C23 C24 C25 170.7(5) . . . . ?
C28 C23 C24 C29 -1.5(8) . . . . ?
C29 C24 C25 Mo3 -122.9(5) . . . . ?
C29 C24 C25 C21 171.7(5) . . . . ?
C29 C24 C25 C30 -1.9(8) . . . . ?
C31 C32 C33 Mo2 64.0(3) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C31 C32 C33 C38 -170.2(5) . . . . ?
C32 C31 C35 Mo2 -64.5(3) . . . . ?
C32 C31 C35 C34 -1.7(5) . . . . ?
C32 C31 C35 C40 171.8(5) . . . . ?
C32 C33 C34 Mo2 64.1(3) . . . . ?
C32 C33 C34 C35 -2.2(5) . . . . ?
C32 C33 C34 C39 -172.1(5) . . . . ?
C33 C34 C35 Mo2 66.4(3) . . . . ?
C33 C34 C35 C31 2.4(5) . . . . ?
C33 C34 C35 C40 -171.3(4) . . . . ?
C35 C31 C32 Mo2 64.3(3) . . . . ?
C35 C31 C32 C33 0.3(5) . . . . ?
C35 C31 C32 C37 -172.1(4) . . . . ?
C36 C31 C32 Mo2 -125.0(5) . . . . ?
C36 C31 C32 C33 171.0(5) . . . . ?
C36 C31 C32 C37 -1.5(8) . . . . ?
C36 C31 C35 Mo2 125.0(5) . . . . ?
C36 C31 C35 C34 -172.2(5) . . . . ?
C36 C31 C35 C40 1.3(8) . . . . ?
C37 C32 C33 Mo2 -123.8(5) . . . . ?
C37 C32 C33 C34 173.3(5) . . . . ?
C37 C32 C33 C38 2.0(8) . . . . ?
C38 C33 C34 Mo2 -124.4(5) . . . . ?
C38 C33 C34 C35 169.3(5) . . . . ?
C38 C33 C34 C39 -0.5(8) . . . . ?
C39 C34 C35 Mo2 -123.8(5) . . . . ?
C39 C34 C35 C31 172.2(5) . . . . ?
C39 C34 C35 C40 -1.6(8) . . . . ?
C47' C48' C49' C50' 6(4) . . . . ?
C48' C47' C52' C51' -2(4) . . . . ?
C48' C49' C50' C51' 3(4) . . . . ?
C49' C50' C51' C52' -10(4) . . . . ?
C50' C51' C52' C47' 10(4) . . . . ?
C52' C47' C48' C49' -6(4) . . . . ?
C47 C48 C49 C50 -4(2) . . . . ?
C48 C47 C52 C51 -1.6(19) . . . . ?
C48 C49 C50 C51 4(2) . . . . ?
C49 C50 C51 C52 -2.9(19) . . . . ?
C50 C51 C52 C47 1.8(17) . . . . ?
C52 C47 C48 C49 2(2) . . . . ?
C41 C42 C43 C44 -0.3(11) . . . . ?
C42 C41 C46 C45 1.2(13) . . . . ?
C42 C43 C44 C45 1.5(10) . . . . ?
C43 C44 C45 C46 -1.3(11) . . . . ?
C44 C45 C46 C41 0.0(12) . . . . ?
C46 C41 C42 C43 -1.0(12) . . . . ?

_olex2_submission_original_sample_id matkp07
_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 2.139
_oxdiff_exptl_absorpt_empirical_full_min 0.702
####################################################################### 
# 
# 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_matkp10
_database_code_depnum_ccdc_archive 'CCDC 2306645'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-11-08 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;

_vrf_PLAT860_matkp10             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 46 
RESPONSE: The toluene solvent molecule refined poorly. The bond
lengths of the arene portion were fixed at 1.39 \%A and the
arene portion was constraied to be planar. Anisotropic
displacement parameters were restrained toward the expected
motion relative to bond direction.
;

_audit_creation_date             2023-05-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H70 Mo3 N2 S4 U, C7 H8'
_chemical_formula_sum            'C59 H78 Mo3 N2 S4 U'
_chemical_formula_weight         1469.32
_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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   11.01510(10)
_cell_length_b                   20.26860(10)
_cell_length_c                   24.6766(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5509.31(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37491
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.3830
_cell_measurement_theta_min      3.5760
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    15.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_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            70003
_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         80.287
_diffrn_reflns_theta_min         3.582
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  24.00   0.50    3.03    --  -47.07  98.00-139.00  206
  2  ω   -161.00 -82.00   0.50   12.12    --  -91.75-110.00-146.00  158
  3  ω    103.00 178.00   0.50   12.12    --  113.25 110.00 -51.00  150
  4  ω     43.00 106.00   0.50   12.12    --  113.25 -98.00 113.00  126
  5  ω    101.00 178.00   0.50   12.12    --  113.25  30.00 101.00  154
  6  ω     -9.00  28.00   0.50    3.03    --  -47.07  19.00  90.00   74
  7  ω   -119.00 -65.00   0.50    3.03    --  -47.07   0.00 -30.00  108
  8  ω   -119.00 -32.00   0.50    3.03    --  -47.07 -57.00 120.00  174
  9  ω     -9.00  28.00   0.50    3.03    --  -47.07  19.00 -90.00   74
 10  ω     97.00 178.00   0.50   12.12    --  113.25  61.00   0.00  162
 11  ω     44.00 111.00   0.50   12.12    --  113.25-125.00-150.00  134
 12  ω     42.00  83.00   0.50   12.12    --  113.25 -61.00-180.00   82
 13  ω     44.00 111.00   0.50   12.12    --  113.25-125.00 -90.00  134
 14  ω     42.00  83.00   0.50   12.12    --  113.25 -61.00  30.00   82
 15  ω     42.00  83.00   0.50   12.12    --  113.25 -61.00  90.00   82
 16  ω    101.00 178.00   0.50   12.12    --  113.25  45.00 150.00  154
 17  ω     42.00  83.00   0.50   12.12    --  113.25 -61.00 120.00   82
 18  ω    101.00 178.00   0.50   12.12    --  113.25  45.00 -90.00  154
 19  ω    101.00 178.00   0.50   12.12    --  113.25  45.00-180.00  154
 20  ω     42.00 106.00   0.50   12.12    --  113.25 -94.00-180.00  128
 21  ω     41.00 178.00   0.50   12.12    --  113.25   0.00-120.00  274
 22  ω     42.00  83.00   0.50   12.12    --  113.25 -61.00 -90.00   82
 23  ω     42.00  83.00   0.50   12.12    --  113.25 -61.00-120.00   82
 24  ω     42.00  83.00   0.50   12.12    --  113.25 -61.00   0.00   82
 25  ω   -119.00 -32.00   0.50    3.03    --  -47.07 -57.00 -60.00  174
 26  ω   -120.00 -24.00   0.50    3.03    --  -47.07 -77.00  60.00  192
 27  ω   -119.00 -32.00   0.50    3.03    --  -47.07 -57.00-150.00  174
 28  ω     34.00  93.00   0.50    3.03    --   47.07-125.00 120.00  118
;
_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      0.0510886000
_diffrn_orient_matrix_UB_12      0.0698450000
_diffrn_orient_matrix_UB_13      -0.0093149000
_diffrn_orient_matrix_UB_21      0.0204973000
_diffrn_orient_matrix_UB_22      -0.0163268000
_diffrn_orient_matrix_UB_23      -0.0602917000
_diffrn_orient_matrix_UB_31      -0.1285656000
_diffrn_orient_matrix_UB_32      0.0251469000
_diffrn_orient_matrix_UB_33      -0.0132598000
_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         0.799
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                11276
_reflns_number_total             11882
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (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 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 
;
 Flack x determined using 4720 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.036(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11882
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+28.6488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          
;
The toluene solvent molecule refined poorly. The bond
lengths of the arene portion were fixed at 1.39 Å and the
arene portion was constraied to be planar. 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. Restrained distances
 C53-C54
 1.52 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C53, C54, C55, C56, C57, C58, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.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), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59)
4.b Fitted hexagon refined as free rotating group:
 C54(C55,C56,C57,C58,C59)
4.c 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), C53(H53A,H53B,H53C)
;
_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 0.30807(3) 0.51654(2) 0.72825(2) 0.03525(9) Uani 1 1 d . . . . .
Mo1 Mo 0.12803(7) 0.43703(4) 0.62241(4) 0.03314(17) Uani 1 1 d . . . . .
Mo2 Mo 0.32766(7) 0.36016(4) 0.64860(3) 0.03293(17) Uani 1 1 d . . . . .
Mo3 Mo 0.36319(7) 0.46645(4) 0.57223(3) 0.03350(17) Uani 1 1 d . . . . .
S1 S 0.1823(3) 0.40026(11) 0.70989(10) 0.0369(5) Uani 1 1 d . . . . .
S2 S 0.2279(2) 0.53796(11) 0.61786(11) 0.0348(5) Uani 1 1 d . . . . .
S3 S 0.4718(2) 0.44426(12) 0.65207(11) 0.0346(5) Uani 1 1 d . . . . .
S4 S 0.2430(2) 0.37332(12) 0.56312(11) 0.0335(5) Uani 1 1 d . . . . .
N1 N 0.1490(8) 0.5270(4) 0.7684(4) 0.0406(19) Uani 1 1 d . . . . .
N2 N 0.4006(9) 0.4644(4) 0.7842(4) 0.041(2) Uani 1 1 d . . . . .
C1 C 0.3260(10) 0.6342(5) 0.7859(4) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.2998(11) 0.6543(5) 0.7304(5) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.4052(10) 0.6400(5) 0.6995(5) 0.042(2) Uani 1 1 d . . . . .
C4 C 0.4922(10) 0.6097(5) 0.7333(5) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.4446(11) 0.6070(5) 0.7867(5) 0.042(3) Uani 1 1 d . . . . .
C6 C 0.2495(12) 0.6460(6) 0.8340(5) 0.046(3) Uani 1 1 d . . . . .
H6A H 0.166627 0.656511 0.822508 0.069 Uiso 1 1 calc R U . . .
H6B H 0.282724 0.683005 0.854860 0.069 Uiso 1 1 calc R U . . .
H6C H 0.248485 0.606306 0.856716 0.069 Uiso 1 1 calc R U . . .
C7 C 0.1877(13) 0.6890(5) 0.7115(5) 0.051(3) Uani 1 1 d . . . . .
H7A H 0.167762 0.674438 0.674653 0.076 Uiso 1 1 calc R U . . .
H7B H 0.201703 0.736723 0.711518 0.076 Uiso 1 1 calc R U . . .
H7C H 0.120144 0.678471 0.735833 0.076 Uiso 1 1 calc R U . . .
C8 C 0.4220(13) 0.6609(6) 0.6418(5) 0.053(3) Uani 1 1 d . . . . .
H8A H 0.431680 0.621724 0.618916 0.080 Uiso 1 1 calc R U . . .
H8B H 0.494552 0.688618 0.638899 0.080 Uiso 1 1 calc R U . . .
H8C H 0.350756 0.685919 0.629904 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6178(11) 0.5897(6) 0.7164(6) 0.050(3) Uani 1 1 d . . . . .
H9A H 0.651706 0.559287 0.743284 0.075 Uiso 1 1 calc R U . . .
H9B H 0.669401 0.628986 0.713856 0.075 Uiso 1 1 calc R U . . .
H9C H 0.614186 0.567861 0.681029 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5109(11) 0.5884(6) 0.8371(5) 0.046(3) Uani 1 1 d . . . . .
H10A H 0.454591 0.567149 0.862403 0.069 Uiso 1 1 calc R U . . .
H10B H 0.545083 0.628041 0.853879 0.069 Uiso 1 1 calc R U . . .
H10C H 0.576585 0.557667 0.828056 0.069 Uiso 1 1 calc R U . . .
C11 C -0.0734(10) 0.4337(6) 0.6520(5) 0.042(2) Uani 1 1 d . . . . .
C12 C -0.0560(9) 0.4956(5) 0.6281(5) 0.042(3) Uani 1 1 d . . . . .
C13 C -0.0331(9) 0.4856(6) 0.5720(5) 0.039(2) Uani 1 1 d . . . . .
C14 C -0.0346(9) 0.4175(6) 0.5620(5) 0.040(2) Uani 1 1 d . . . . .
C15 C -0.0571(9) 0.3844(5) 0.6125(5) 0.043(3) Uani 1 1 d . . . . .
C16 C -0.1182(12) 0.4210(6) 0.7086(5) 0.054(3) Uani 1 1 d . . . . .
H16A H -0.092715 0.457178 0.732363 0.080 Uiso 1 1 calc R U . . .
H16B H -0.084173 0.379391 0.721921 0.080 Uiso 1 1 calc R U . . .
H16C H -0.207042 0.418171 0.708386 0.080 Uiso 1 1 calc R U . . .
C17 C -0.0729(10) 0.5619(6) 0.6545(6) 0.048(3) Uani 1 1 d . . . . .
H17A H -0.020395 0.594359 0.636709 0.073 Uiso 1 1 calc R U . . .
H17B H -0.051440 0.558859 0.692955 0.073 Uiso 1 1 calc R U . . .
H17C H -0.157847 0.575608 0.650996 0.073 Uiso 1 1 calc R U . . .
C18 C -0.0247(11) 0.5407(7) 0.5306(6) 0.052(3) Uani 1 1 d . . . . .
H18A H -0.006509 0.521927 0.494859 0.078 Uiso 1 1 calc R U . . .
H18B H 0.039985 0.571305 0.541013 0.078 Uiso 1 1 calc R U . . .
H18C H -0.102220 0.564335 0.529024 0.078 Uiso 1 1 calc R U . . .
C19 C -0.0274(12) 0.3842(7) 0.5072(6) 0.058(4) Uani 1 1 d . . . . .
H19A H 0.005897 0.415220 0.480594 0.088 Uiso 1 1 calc R U . . .
H19B H -0.108784 0.370462 0.495883 0.088 Uiso 1 1 calc R U . . .
H19C H 0.025516 0.345454 0.509671 0.088 Uiso 1 1 calc R U . . .
C20 C -0.0756(12) 0.3114(6) 0.6179(7) 0.059(4) Uani 1 1 d . . . . .
H20A H -0.015185 0.288130 0.595849 0.088 Uiso 1 1 calc R U . . .
H20B H -0.157300 0.299793 0.605325 0.088 Uiso 1 1 calc R U . . .
H20C H -0.066450 0.298548 0.655923 0.088 Uiso 1 1 calc R U . . .
C21 C 0.3878(11) 0.2787(5) 0.7123(5) 0.042(3) Uani 1 1 d . . . . .
C22 C 0.2896(11) 0.2534(5) 0.6820(5) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.3270(10) 0.2475(4) 0.6272(4) 0.037(2) Uani 1 1 d . . . . .
C24 C 0.4494(11) 0.2696(5) 0.6243(5) 0.041(2) Uani 1 1 d . . . . .
C25 C 0.4872(11) 0.2875(5) 0.6772(5) 0.044(3) Uani 1 1 d . . . . .
C26 C 0.3915(12) 0.2842(5) 0.7729(5) 0.051(3) Uani 1 1 d . . . . .
H26A H 0.467008 0.306030 0.783974 0.077 Uiso 1 1 calc R U . . .
H26B H 0.388014 0.240044 0.788967 0.077 Uiso 1 1 calc R U . . .
H26C H 0.321969 0.310241 0.785475 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1692(13) 0.2313(6) 0.7055(5) 0.053(3) Uani 1 1 d . . . . .
H27A H 0.137341 0.265810 0.729459 0.080 Uiso 1 1 calc R U . . .
H27B H 0.180942 0.190590 0.726331 0.080 Uiso 1 1 calc R U . . .
H27C H 0.111327 0.223206 0.676107 0.080 Uiso 1 1 calc R U . . .
C28 C 0.2574(11) 0.2158(5) 0.5822(5) 0.043(3) Uani 1 1 d . . . . .
H28A H 0.282461 0.235074 0.547556 0.065 Uiso 1 1 calc R U . . .
H28B H 0.170355 0.223377 0.587672 0.065 Uiso 1 1 calc R U . . .
H28C H 0.273680 0.168309 0.581953 0.065 Uiso 1 1 calc R U . . .
C29 C 0.5312(12) 0.2648(6) 0.5758(6) 0.051(3) Uani 1 1 d . . . . .
H29A H 0.593201 0.299370 0.577769 0.077 Uiso 1 1 calc R U . . .
H29B H 0.483158 0.270408 0.542739 0.077 Uiso 1 1 calc R U . . .
H29C H 0.570565 0.221432 0.575377 0.077 Uiso 1 1 calc R U . . .
C30 C 0.6130(11) 0.3091(5) 0.6935(6) 0.049(3) Uani 1 1 d . . . . .
H30A H 0.652915 0.330492 0.662687 0.074 Uiso 1 1 calc R U . . .
H30B H 0.660455 0.270541 0.704755 0.074 Uiso 1 1 calc R U . . .
H30C H 0.607477 0.340327 0.723754 0.074 Uiso 1 1 calc R U . . .
C31 C 0.5128(10) 0.5302(6) 0.5276(5) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.5387(9) 0.4631(6) 0.5170(5) 0.040(2) Uani 1 1 d . . . . .
C33 C 0.4413(10) 0.4371(6) 0.4863(4) 0.041(2) Uani 1 1 d . . . . .
C34 C 0.3549(10) 0.4875(6) 0.4793(4) 0.039(2) Uani 1 1 d . . . . .
C35 C 0.3996(10) 0.5453(5) 0.5038(5) 0.041(2) Uani 1 1 d . . . . .
C36 C 0.6066(12) 0.5784(7) 0.5474(6) 0.061(4) Uani 1 1 d . . . . .
H36A H 0.569389 0.621929 0.551845 0.091 Uiso 1 1 calc R U . . .
H36B H 0.672937 0.581157 0.521057 0.091 Uiso 1 1 calc R U . . .
H36C H 0.638772 0.563353 0.582371 0.091 Uiso 1 1 calc R U . . .
C37 C 0.6585(10) 0.4306(7) 0.5295(6) 0.054(3) Uani 1 1 d . . . . .
H37A H 0.673858 0.432754 0.568600 0.081 Uiso 1 1 calc R U . . .
H37B H 0.723680 0.453516 0.510115 0.081 Uiso 1 1 calc R U . . .
H37C H 0.655991 0.384317 0.518009 0.081 Uiso 1 1 calc R U . . .
C38 C 0.4385(12) 0.3714(6) 0.4581(5) 0.048(3) Uani 1 1 d . . . . .
H38A H 0.499184 0.342114 0.474281 0.072 Uiso 1 1 calc R U . . .
H38B H 0.456738 0.377579 0.419525 0.072 Uiso 1 1 calc R U . . .
H38C H 0.357657 0.351764 0.461953 0.072 Uiso 1 1 calc R U . . .
C39 C 0.2418(11) 0.4808(7) 0.4447(5) 0.049(3) Uani 1 1 d . . . . .
H39A H 0.180617 0.512617 0.456889 0.073 Uiso 1 1 calc R U . . .
H39B H 0.209445 0.435968 0.448136 0.073 Uiso 1 1 calc R U . . .
H39C H 0.262241 0.489511 0.406708 0.073 Uiso 1 1 calc R U . . .
C40 C 0.3422(13) 0.6122(6) 0.4984(6) 0.055(3) Uani 1 1 d . . . . .
H40A H 0.254115 0.608297 0.503091 0.082 Uiso 1 1 calc R U . . .
H40B H 0.359869 0.630278 0.462453 0.082 Uiso 1 1 calc R U . . .
H40C H 0.375075 0.641719 0.526261 0.082 Uiso 1 1 calc R U . . .
C41 C 0.0569(10) 0.5219(5) 0.8037(5) 0.042(2) Uani 1 1 d . . . . .
C42 C 0.0474(11) 0.4692(6) 0.8399(5) 0.049(3) Uani 1 1 d . . . . .
H42 H 0.107746 0.435724 0.839788 0.058 Uiso 1 1 calc R U . . .
C43 C -0.0485(12) 0.4651(7) 0.8757(5) 0.054(3) Uani 1 1 d . . . . .
H43 H -0.051830 0.429476 0.900672 0.065 Uiso 1 1 calc R U . . .
C44 C -0.1390(12) 0.5116(7) 0.8761(5) 0.054(3) Uani 1 1 d . . . . .
H44 H -0.204869 0.508033 0.900767 0.065 Uiso 1 1 calc R U . . .
C45 C -0.1333(12) 0.5633(6) 0.8403(5) 0.052(3) Uani 1 1 d . . . . .
H45 H -0.195875 0.595517 0.839901 0.062 Uiso 1 1 calc R U . . .
C46 C -0.0365(11) 0.5687(6) 0.8048(5) 0.045(3) Uani 1 1 d . . . . .
H46 H -0.033512 0.605033 0.780594 0.054 Uiso 1 1 calc R U . . .
C47 C 0.4659(12) 0.4305(6) 0.8210(5) 0.049(3) Uani 1 1 d . . . . .
C48 C 0.4073(16) 0.4014(7) 0.8661(5) 0.061(4) Uani 1 1 d . . . . .
H48 H 0.322428 0.407218 0.870907 0.073 Uiso 1 1 calc R U . . .
C49 C 0.471(2) 0.3653(9) 0.9027(7) 0.086(6) Uani 1 1 d . . . . .
H49 H 0.429663 0.346137 0.932491 0.103 Uiso 1 1 calc R U . . .
C50 C 0.591(2) 0.3558(9) 0.8980(8) 0.096(7) Uani 1 1 d . . . . .
H50 H 0.633815 0.330352 0.924156 0.116 Uiso 1 1 calc R U . . .
C51 C 0.6525(16) 0.3840(8) 0.8539(9) 0.085(6) Uani 1 1 d . . . . .
H51 H 0.737547 0.377833 0.850106 0.102 Uiso 1 1 calc R U . . .
C52 C 0.5892(13) 0.4210(7) 0.8159(7) 0.062(4) Uani 1 1 d . . . . .
H52 H 0.631331 0.439814 0.786093 0.075 Uiso 1 1 calc R U . . .
C53 C 0.155(3) 0.7546(19) 0.5519(16) 0.207(15) Uani 1 1 d D . . . .
H53A H 0.200079 0.715542 0.563603 0.310 Uiso 1 1 calc R U . . .
H53B H 0.195819 0.794453 0.564708 0.310 Uiso 1 1 calc R U . . .
H53C H 0.150027 0.755312 0.512226 0.310 Uiso 1 1 calc R U . . .
C54 C 0.0319(14) 0.7521(7) 0.5744(7) 0.115(6) Uani 1 1 d DG . . . .
C55 C -0.0548(18) 0.7195(6) 0.5435(5) 0.109(6) Uani 1 1 d G . . . .
H55 H -0.031922 0.698342 0.510714 0.131 Uiso 1 1 calc R U . . .
C56 C -0.1750(16) 0.7177(6) 0.5606(7) 0.129(7) Uani 1 1 d G . . . .
H56 H -0.234247 0.695390 0.539517 0.155 Uiso 1 1 calc R U . . .
C57 C -0.2085(14) 0.7486(8) 0.6086(7) 0.130(7) Uani 1 1 d G . . . .
H57 H -0.290599 0.747431 0.620338 0.156 Uiso 1 1 calc R U . . .
C58 C -0.1217(18) 0.7813(7) 0.6395(5) 0.119(7) Uani 1 1 d G . . . .
H58 H -0.144627 0.802424 0.672358 0.143 Uiso 1 1 calc R U . . .
C59 C -0.0016(16) 0.7831(6) 0.6224(6) 0.107(6) Uani 1 1 d G . . . .
H59 H 0.057700 0.805376 0.643556 0.129 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 2.771(2) . ?
U1 S2 2.896(3) . ?
U1 S3 2.989(3) . ?
U1 N1 2.024(8) . ?
U1 N2 2.015(9) . ?
U1 C1 2.784(9) . ?
U1 C2 2.795(9) . ?
U1 C3 2.812(10) . ?
U1 C4 2.775(11) . ?
U1 C5 2.776(11) . ?
Mo1 S1 2.361(3) . ?
Mo1 S2 2.326(3) . ?
Mo1 S4 2.326(3) . ?
Mo1 C11 2.337(11) . ?
Mo1 C12 2.354(10) . ?
Mo1 C13 2.381(10) . ?
Mo1 C14 2.364(11) . ?
Mo1 C15 2.315(10) . ?
Mo2 S1 2.347(3) . ?
Mo2 S3 2.331(3) . ?
Mo2 S4 2.322(3) . ?
Mo2 C21 2.374(11) . ?
Mo2 C22 2.354(10) . ?
Mo2 C23 2.343(9) . ?
Mo2 C24 2.351(11) . ?
Mo2 C25 2.399(11) . ?
Mo3 S2 2.364(3) . ?
Mo3 S3 2.349(3) . ?
Mo3 S4 2.317(3) . ?
Mo3 C31 2.366(11) . ?
Mo3 C32 2.367(11) . ?
Mo3 C33 2.364(11) . ?
Mo3 C34 2.335(10) . ?
Mo3 C35 2.359(11) . ?
N1 C41 1.340(14) . ?
N2 C47 1.347(15) . ?
C1 C2 1.458(16) . ?
C1 C5 1.418(16) . ?
C1 C6 1.476(15) . ?
C2 C3 1.419(17) . ?
C2 C7 1.496(16) . ?
C3 C4 1.411(17) . ?
C3 C8 1.496(17) . ?
C4 C5 1.418(17) . ?
C4 C9 1.500(16) . ?
C5 C10 1.490(16) . ?
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 1.399(16) . ?
C11 C15 1.409(16) . ?
C11 C16 1.503(17) . ?
C12 C13 1.423(16) . ?
C12 C17 1.504(16) . ?
C13 C14 1.403(16) . ?
C13 C18 1.516(17) . ?
C14 C15 1.436(18) . ?
C14 C19 1.513(17) . ?
C15 C20 1.499(17) . ?
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 1.414(16) . ?
C21 C25 1.407(17) . ?
C21 C26 1.500(18) . ?
C22 C23 1.417(16) . ?
C22 C27 1.516(17) . ?
C23 C24 1.422(16) . ?
C23 C28 1.495(15) . ?
C24 C25 1.416(17) . ?
C24 C29 1.501(18) . ?
C25 C30 1.509(17) . ?
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 1.415(17) . ?
C31 C35 1.411(17) . ?
C31 C36 1.504(17) . ?
C32 C33 1.415(16) . ?
C32 C37 1.507(16) . ?
C33 C34 1.407(16) . ?
C33 C38 1.503(16) . ?
C34 C35 1.407(16) . ?
C34 C39 1.517(16) . ?
C35 C40 1.503(16) . ?
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 1.396(17) . ?
C41 C46 1.399(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(19) . ?
C44 H44 0.9500 . ?
C44 C45 1.371(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.41(2) . ?
C47 C52 1.378(19) . ?
C48 H48 0.9500 . ?
C48 C49 1.36(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.34(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.40(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.39(2) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.46(2) . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 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 79.71(7) . . ?
S1 U1 S3 77.40(7) . . ?
S1 U1 C1 148.0(2) . . ?
S1 U1 C2 146.8(3) . . ?
S1 U1 C3 154.9(3) . . ?
S1 U1 C4 162.1(2) . . ?
S1 U1 C5 156.6(2) . . ?
S2 U1 S3 70.48(7) . . ?
N1 U1 S1 74.7(2) . . ?
N1 U1 S2 100.4(3) . . ?
N1 U1 S3 151.8(2) . . ?
N1 U1 C1 73.8(3) . . ?
N1 U1 C2 81.8(4) . . ?
N1 U1 C3 111.1(3) . . ?
N1 U1 C4 122.7(3) . . ?
N1 U1 C5 98.4(4) . . ?
N2 U1 S1 85.3(3) . . ?
N2 U1 S2 151.3(3) . . ?
N2 U1 S3 82.4(3) . . ?
N2 U1 N1 99.1(4) . . ?
N2 U1 C1 93.6(3) . . ?
N2 U1 C2 121.8(4) . . ?
N2 U1 C3 116.5(4) . . ?
N2 U1 C4 87.5(4) . . ?
N2 U1 C5 73.5(3) . . ?
C1 U1 S2 112.0(2) . . ?
C1 U1 S3 134.3(2) . . ?
C1 U1 C2 30.3(3) . . ?
C1 U1 C3 48.7(3) . . ?
C2 U1 S2 81.8(3) . . ?
C2 U1 S3 121.4(3) . . ?
C2 U1 C3 29.3(3) . . ?
C3 U1 S2 75.3(3) . . ?
C3 U1 S3 92.7(3) . . ?
C4 U1 S2 99.4(3) . . ?
C4 U1 S3 85.5(2) . . ?
C4 U1 C1 48.8(3) . . ?
C4 U1 C2 48.9(3) . . ?
C4 U1 C3 29.3(3) . . ?
C4 U1 C5 29.6(4) . . ?
C5 U1 S2 123.7(2) . . ?
C5 U1 S3 108.9(3) . . ?
C5 U1 C1 29.6(3) . . ?
C5 U1 C2 49.3(3) . . ?
C5 U1 C3 48.5(3) . . ?
S1 Mo1 C13 142.9(3) . . ?
S1 Mo1 C14 135.7(3) . . ?
S2 Mo1 S1 101.65(9) . . ?
S2 Mo1 S4 101.57(9) . . ?
S2 Mo1 C11 119.3(3) . . ?
S2 Mo1 C12 88.1(3) . . ?
S2 Mo1 C13 87.9(3) . . ?
S2 Mo1 C14 118.4(3) . . ?
S4 Mo1 S1 105.18(9) . . ?
S4 Mo1 C11 134.2(3) . . ?
S4 Mo1 C12 141.9(3) . . ?
S4 Mo1 C13 107.9(3) . . ?
S4 Mo1 C14 85.6(3) . . ?
C11 Mo1 S1 86.9(3) . . ?
C11 Mo1 C12 34.7(4) . . ?
C11 Mo1 C13 57.8(4) . . ?
C11 Mo1 C14 58.2(4) . . ?
C12 Mo1 S1 108.8(3) . . ?
C12 Mo1 C13 35.0(4) . . ?
C12 Mo1 C14 58.0(4) . . ?
C14 Mo1 C13 34.4(4) . . ?
C15 Mo1 S1 100.1(3) . . ?
C15 Mo1 S2 144.8(3) . . ?
C15 Mo1 S4 99.0(3) . . ?
C15 Mo1 C11 35.3(4) . . ?
C15 Mo1 C12 58.7(4) . . ?
C15 Mo1 C13 58.6(4) . . ?
C15 Mo1 C14 35.7(4) . . ?
S1 Mo2 C21 90.2(3) . . ?
S1 Mo2 C22 88.4(3) . . ?
S1 Mo2 C24 145.4(3) . . ?
S1 Mo2 C25 121.5(3) . . ?
S3 Mo2 S1 100.82(9) . . ?
S3 Mo2 C21 107.1(3) . . ?
S3 Mo2 C22 141.4(3) . . ?
S3 Mo2 C23 136.3(3) . . ?
S3 Mo2 C24 101.1(3) . . ?
S3 Mo2 C25 86.5(3) . . ?
S4 Mo2 S1 105.76(10) . . ?
S4 Mo2 S3 102.89(10) . . ?
S4 Mo2 C21 142.6(3) . . ?
S4 Mo2 C22 110.6(3) . . ?
S4 Mo2 C23 84.6(3) . . ?
S4 Mo2 C24 95.0(3) . . ?
S4 Mo2 C25 129.2(3) . . ?
C21 Mo2 C25 34.3(4) . . ?
C22 Mo2 C21 34.8(4) . . ?
C22 Mo2 C25 57.5(4) . . ?
C23 Mo2 S1 118.7(3) . . ?
C23 Mo2 C21 58.2(4) . . ?
C23 Mo2 C22 35.1(4) . . ?
C23 Mo2 C24 35.3(4) . . ?
C23 Mo2 C25 58.0(4) . . ?
C24 Mo2 C21 57.8(4) . . ?
C24 Mo2 C22 58.2(4) . . ?
C24 Mo2 C25 34.7(4) . . ?
S2 Mo3 C31 109.0(3) . . ?
S2 Mo3 C32 143.8(3) . . ?
S3 Mo3 S2 92.23(9) . . ?
S3 Mo3 C31 98.1(3) . . ?
S3 Mo3 C32 93.5(3) . . ?
S3 Mo3 C33 121.2(3) . . ?
S3 Mo3 C35 130.0(3) . . ?
S4 Mo3 S2 100.69(9) . . ?
S4 Mo3 S3 102.51(9) . . ?
S4 Mo3 C31 142.9(3) . . ?
S4 Mo3 C32 112.8(3) . . ?
S4 Mo3 C33 85.2(3) . . ?
S4 Mo3 C34 91.8(3) . . ?
S4 Mo3 C35 125.4(3) . . ?
C31 Mo3 C32 34.8(4) . . ?
C33 Mo3 S2 144.2(3) . . ?
C33 Mo3 C31 57.8(4) . . ?
C33 Mo3 C32 34.8(4) . . ?
C34 Mo3 S2 109.3(3) . . ?
C34 Mo3 S3 151.5(3) . . ?
C34 Mo3 C31 58.0(4) . . ?
C34 Mo3 C32 58.1(4) . . ?
C34 Mo3 C33 34.8(4) . . ?
C34 Mo3 C35 34.9(4) . . ?
C35 Mo3 S2 91.9(3) . . ?
C35 Mo3 C31 34.8(4) . . ?
C35 Mo3 C32 57.9(4) . . ?
C35 Mo3 C33 57.8(4) . . ?
Mo1 S1 U1 90.44(8) . . ?
Mo2 S1 U1 93.39(9) . . ?
Mo2 S1 Mo1 72.12(8) . . ?
Mo1 S2 U1 88.11(8) . . ?
Mo1 S2 Mo3 77.40(8) . . ?
Mo3 S2 U1 99.44(8) . . ?
Mo2 S3 U1 88.30(8) . . ?
Mo2 S3 Mo3 76.24(8) . . ?
Mo3 S3 U1 97.25(8) . . ?
Mo2 S4 Mo1 73.21(8) . . ?
Mo3 S4 Mo1 78.33(8) . . ?
Mo3 S4 Mo2 77.04(8) . . ?
C41 N1 U1 164.8(8) . . ?
C47 N2 U1 178.1(9) . . ?
C2 C1 U1 75.3(5) . . ?
C2 C1 C6 126.7(10) . . ?
C5 C1 U1 74.9(6) . . ?
C5 C1 C2 107.7(10) . . ?
C5 C1 C6 125.3(10) . . ?
C6 C1 U1 120.7(7) . . ?
C1 C2 U1 74.4(5) . . ?
C1 C2 C7 126.0(11) . . ?
C3 C2 U1 76.0(6) . . ?
C3 C2 C1 106.6(10) . . ?
C3 C2 C7 127.2(11) . . ?
C7 C2 U1 119.4(7) . . ?
C2 C3 U1 74.7(6) . . ?
C2 C3 C8 123.7(11) . . ?
C4 C3 U1 73.9(6) . . ?
C4 C3 C2 109.1(11) . . ?
C4 C3 C8 127.0(12) . . ?
C8 C3 U1 122.6(7) . . ?
C3 C4 U1 76.8(6) . . ?
C3 C4 C5 108.4(10) . . ?
C3 C4 C9 125.4(12) . . ?
C5 C4 U1 75.2(6) . . ?
C5 C4 C9 126.1(11) . . ?
C9 C4 U1 118.5(7) . . ?
C1 C5 U1 75.5(6) . . ?
C1 C5 C10 124.2(11) . . ?
C4 C5 U1 75.2(6) . . ?
C4 C5 C1 108.2(10) . . ?
C4 C5 C10 127.1(11) . . ?
C10 C5 U1 122.1(7) . . ?
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 73.3(6) . . ?
C12 C11 C15 109.1(11) . . ?
C12 C11 C16 126.2(11) . . ?
C15 C11 Mo1 71.5(6) . . ?
C15 C11 C16 124.3(11) . . ?
C16 C11 Mo1 127.4(9) . . ?
C11 C12 Mo1 72.0(6) . . ?
C11 C12 C13 107.9(10) . . ?
C11 C12 C17 127.0(11) . . ?
C13 C12 Mo1 73.6(6) . . ?
C13 C12 C17 124.8(11) . . ?
C17 C12 Mo1 125.6(7) . . ?
C12 C13 Mo1 71.5(6) . . ?
C12 C13 C18 124.2(11) . . ?
C14 C13 Mo1 72.1(6) . . ?
C14 C13 C12 107.9(10) . . ?
C14 C13 C18 127.4(11) . . ?
C18 C13 Mo1 127.7(7) . . ?
C13 C14 Mo1 73.5(6) . . ?
C13 C14 C15 108.1(10) . . ?
C13 C14 C19 126.4(12) . . ?
C15 C14 Mo1 70.3(6) . . ?
C15 C14 C19 125.1(11) . . ?
C19 C14 Mo1 126.7(8) . . ?
C11 C15 Mo1 73.2(6) . . ?
C11 C15 C14 106.9(10) . . ?
C11 C15 C20 128.4(12) . . ?
C14 C15 Mo1 74.0(6) . . ?
C14 C15 C20 124.2(11) . . ?
C20 C15 Mo1 124.4(8) . . ?
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 71.8(6) . . ?
C22 C21 C26 125.2(11) . . ?
C25 C21 Mo2 73.8(6) . . ?
C25 C21 C22 108.3(10) . . ?
C25 C21 C26 125.7(11) . . ?
C26 C21 Mo2 128.1(8) . . ?
C21 C22 Mo2 73.4(6) . . ?
C21 C22 C23 108.2(10) . . ?
C21 C22 C27 125.0(11) . . ?
C23 C22 Mo2 72.1(5) . . ?
C23 C22 C27 126.6(11) . . ?
C27 C22 Mo2 124.2(8) . . ?
C22 C23 Mo2 72.8(5) . . ?
C22 C23 C24 107.3(10) . . ?
C22 C23 C28 126.5(10) . . ?
C24 C23 Mo2 72.7(6) . . ?
C24 C23 C28 125.8(11) . . ?
C28 C23 Mo2 125.9(7) . . ?
C23 C24 Mo2 72.1(6) . . ?
C23 C24 C29 126.0(11) . . ?
C25 C24 Mo2 74.5(6) . . ?
C25 C24 C23 108.2(11) . . ?
C25 C24 C29 125.1(11) . . ?
C29 C24 Mo2 126.6(8) . . ?
C21 C25 Mo2 71.9(7) . . ?
C21 C25 C24 107.9(10) . . ?
C21 C25 C30 125.9(11) . . ?
C24 C25 Mo2 70.8(6) . . ?
C24 C25 C30 126.1(12) . . ?
C30 C25 Mo2 124.9(7) . . ?
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 72.7(6) . . ?
C32 C31 C36 123.1(11) . . ?
C35 C31 Mo3 72.4(6) . . ?
C35 C31 C32 108.1(10) . . ?
C35 C31 C36 127.0(11) . . ?
C36 C31 Mo3 133.0(9) . . ?
C31 C32 Mo3 72.6(6) . . ?
C31 C32 C33 107.7(10) . . ?
C31 C32 C37 124.0(11) . . ?
C33 C32 Mo3 72.5(6) . . ?
C33 C32 C37 127.7(11) . . ?
C37 C32 Mo3 127.6(8) . . ?
C32 C33 Mo3 72.7(6) . . ?
C32 C33 C38 126.4(11) . . ?
C34 C33 Mo3 71.5(6) . . ?
C34 C33 C32 108.0(10) . . ?
C34 C33 C38 124.9(11) . . ?
C38 C33 Mo3 129.2(8) . . ?
C33 C34 Mo3 73.7(6) . . ?
C33 C34 C39 124.0(11) . . ?
C35 C34 Mo3 73.5(6) . . ?
C35 C34 C33 108.4(10) . . ?
C35 C34 C39 127.2(11) . . ?
C39 C34 Mo3 124.6(8) . . ?
C31 C35 Mo3 72.9(6) . . ?
C31 C35 C40 127.2(11) . . ?
C34 C35 Mo3 71.6(6) . . ?
C34 C35 C31 107.9(10) . . ?
C34 C35 C40 124.5(11) . . ?
C40 C35 Mo3 127.1(8) . . ?
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 . . ?
N1 C41 C42 122.0(11) . . ?
N1 C41 C46 121.2(11) . . ?
C42 C41 C46 116.7(11) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(12) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(13) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.1(12) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(12) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.1 . . ?
C45 C46 C41 121.8(12) . . ?
C45 C46 H46 119.1 . . ?
N2 C47 C48 120.0(13) . . ?
N2 C47 C52 122.4(14) . . ?
C52 C47 C48 117.6(14) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(17) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122(2) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.9(16) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(17) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C51 120.6(17) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C55 C54 C53 116(2) . . ?
C55 C54 C59 120.0 . . ?
C59 C54 C53 124(2) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59 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 N1 C41 C42 -16(4) . . . . ?
U1 N1 C41 C46 166(2) . . . . ?
U1 C1 C2 C3 -69.8(7) . . . . ?
U1 C1 C2 C7 115.3(10) . . . . ?
U1 C1 C5 C4 68.7(8) . . . . ?
U1 C1 C5 C10 -119.2(11) . . . . ?
U1 C2 C3 C4 -66.5(7) . . . . ?
U1 C2 C3 C8 119.2(10) . . . . ?
U1 C3 C4 C5 -69.3(8) . . . . ?
U1 C3 C4 C9 115.8(10) . . . . ?
U1 C4 C5 C1 -68.9(8) . . . . ?
U1 C4 C5 C10 119.3(11) . . . . ?
Mo1 C11 C12 C13 65.3(7) . . . . ?
Mo1 C11 C12 C17 -121.5(11) . . . . ?
Mo1 C11 C15 C14 -66.9(7) . . . . ?
Mo1 C11 C15 C20 120.9(13) . . . . ?
Mo1 C12 C13 C14 63.3(7) . . . . ?
Mo1 C12 C13 C18 -123.5(10) . . . . ?
Mo1 C13 C14 C15 62.2(7) . . . . ?
Mo1 C13 C14 C19 -123.8(11) . . . . ?
Mo1 C14 C15 C11 66.3(7) . . . . ?
Mo1 C14 C15 C20 -121.0(11) . . . . ?
Mo2 C21 C22 C23 64.1(7) . . . . ?
Mo2 C21 C22 C27 -120.4(10) . . . . ?
Mo2 C21 C25 C24 -62.0(7) . . . . ?
Mo2 C21 C25 C30 120.5(10) . . . . ?
Mo2 C22 C23 C24 65.0(7) . . . . ?
Mo2 C22 C23 C28 -122.4(10) . . . . ?
Mo2 C23 C24 C25 66.3(7) . . . . ?
Mo2 C23 C24 C29 -122.6(11) . . . . ?
Mo2 C24 C25 C21 62.7(7) . . . . ?
Mo2 C24 C25 C30 -119.8(10) . . . . ?
Mo3 C31 C32 C33 64.4(8) . . . . ?
Mo3 C31 C32 C37 -124.0(11) . . . . ?
Mo3 C31 C35 C34 -63.5(8) . . . . ?
Mo3 C31 C35 C40 123.9(12) . . . . ?
Mo3 C32 C33 C34 63.2(8) . . . . ?
Mo3 C32 C33 C38 -126.3(12) . . . . ?
Mo3 C33 C34 C35 65.9(8) . . . . ?
Mo3 C33 C34 C39 -121.1(11) . . . . ?
Mo3 C34 C35 C31 64.3(8) . . . . ?
Mo3 C34 C35 C40 -122.9(12) . . . . ?
N1 C41 C42 C43 -179.9(11) . . . . ?
N1 C41 C46 C45 178.7(11) . . . . ?
N2 C47 C48 C49 177.8(13) . . . . ?
N2 C47 C52 C51 -178.0(12) . . . . ?
C1 C2 C3 U1 68.7(7) . . . . ?
C1 C2 C3 C4 2.2(11) . . . . ?
C1 C2 C3 C8 -172.0(10) . . . . ?
C2 C1 C5 U1 -68.7(7) . . . . ?
C2 C1 C5 C4 -0.1(12) . . . . ?
C2 C1 C5 C10 172.0(10) . . . . ?
C2 C3 C4 U1 67.0(7) . . . . ?
C2 C3 C4 C5 -2.3(12) . . . . ?
C2 C3 C4 C9 -177.2(10) . . . . ?
C3 C4 C5 U1 70.4(7) . . . . ?
C3 C4 C5 C1 1.5(12) . . . . ?
C3 C4 C5 C10 -170.3(10) . . . . ?
C5 C1 C2 U1 68.5(7) . . . . ?
C5 C1 C2 C3 -1.3(11) . . . . ?
C5 C1 C2 C7 -176.2(10) . . . . ?
C6 C1 C2 U1 -117.5(10) . . . . ?
C6 C1 C2 C3 172.7(10) . . . . ?
C6 C1 C2 C7 -2.2(17) . . . . ?
C6 C1 C5 U1 117.1(10) . . . . ?
C6 C1 C5 C4 -174.2(10) . . . . ?
C6 C1 C5 C10 -2.1(17) . . . . ?
C7 C2 C3 U1 -116.4(10) . . . . ?
C7 C2 C3 C4 177.1(10) . . . . ?
C7 C2 C3 C8 2.8(17) . . . . ?
C8 C3 C4 U1 -119.0(11) . . . . ?
C8 C3 C4 C5 171.7(11) . . . . ?
C8 C3 C4 C9 -3.2(18) . . . . ?
C9 C4 C5 U1 -114.7(10) . . . . ?
C9 C4 C5 C1 176.3(10) . . . . ?
C9 C4 C5 C10 4.5(18) . . . . ?
C11 C12 C13 Mo1 -64.3(7) . . . . ?
C11 C12 C13 C14 -0.9(12) . . . . ?
C11 C12 C13 C18 172.2(10) . . . . ?
C12 C11 C15 Mo1 64.2(8) . . . . ?
C12 C11 C15 C14 -2.7(12) . . . . ?
C12 C11 C15 C20 -174.9(11) . . . . ?
C12 C13 C14 Mo1 -62.9(7) . . . . ?
C12 C13 C14 C15 -0.7(12) . . . . ?
C12 C13 C14 C19 173.3(11) . . . . ?
C13 C14 C15 Mo1 -64.2(7) . . . . ?
C13 C14 C15 C11 2.1(12) . . . . ?
C13 C14 C15 C20 174.7(10) . . . . ?
C15 C11 C12 Mo1 -63.0(8) . . . . ?
C15 C11 C12 C13 2.3(12) . . . . ?
C15 C11 C12 C17 175.5(10) . . . . ?
C16 C11 C12 Mo1 124.5(12) . . . . ?
C16 C11 C12 C13 -170.2(11) . . . . ?
C16 C11 C12 C17 3.0(19) . . . . ?
C16 C11 C15 Mo1 -123.2(12) . . . . ?
C16 C11 C15 C14 169.9(11) . . . . ?
C16 C11 C15 C20 -2.3(19) . . . . ?
C17 C12 C13 Mo1 122.3(10) . . . . ?
C17 C12 C13 C14 -174.3(10) . . . . ?
C17 C12 C13 C18 -1.2(16) . . . . ?
C18 C13 C14 Mo1 124.2(11) . . . . ?
C18 C13 C14 C15 -173.6(10) . . . . ?
C18 C13 C14 C19 0.4(18) . . . . ?
C19 C14 C15 Mo1 121.6(11) . . . . ?
C19 C14 C15 C11 -172.0(11) . . . . ?
C19 C14 C15 C20 0.6(18) . . . . ?
C21 C22 C23 Mo2 -65.0(7) . . . . ?
C21 C22 C23 C24 0.0(11) . . . . ?
C21 C22 C23 C28 172.6(10) . . . . ?
C22 C21 C25 Mo2 64.0(7) . . . . ?
C22 C21 C25 C24 2.0(12) . . . . ?
C22 C21 C25 C30 -175.5(9) . . . . ?
C22 C23 C24 Mo2 -65.1(6) . . . . ?
C22 C23 C24 C25 1.2(11) . . . . ?
C22 C23 C24 C29 172.3(10) . . . . ?
C23 C24 C25 Mo2 -64.7(7) . . . . ?
C23 C24 C25 C21 -2.0(12) . . . . ?
C23 C24 C25 C30 175.5(9) . . . . ?
C25 C21 C22 Mo2 -65.3(8) . . . . ?
C25 C21 C22 C23 -1.2(12) . . . . ?
C25 C21 C22 C27 174.2(10) . . . . ?
C26 C21 C22 Mo2 124.2(11) . . . . ?
C26 C21 C22 C23 -171.7(10) . . . . ?
C26 C21 C22 C27 3.8(17) . . . . ?
C26 C21 C25 Mo2 -125.6(11) . . . . ?
C26 C21 C25 C24 172.4(10) . . . . ?
C26 C21 C25 C30 -5.1(17) . . . . ?
C27 C22 C23 Mo2 119.7(11) . . . . ?
C27 C22 C23 C24 -175.4(10) . . . . ?
C27 C22 C23 C28 -2.7(16) . . . . ?
C28 C23 C24 Mo2 122.2(10) . . . . ?
C28 C23 C24 C25 -171.5(9) . . . . ?
C28 C23 C24 C29 -0.4(17) . . . . ?
C29 C24 C25 Mo2 124.1(11) . . . . ?
C29 C24 C25 C21 -173.1(10) . . . . ?
C29 C24 C25 C30 4.4(17) . . . . ?
C31 C32 C33 Mo3 -64.5(8) . . . . ?
C31 C32 C33 C34 -1.3(13) . . . . ?
C31 C32 C33 C38 169.2(11) . . . . ?
C32 C31 C35 Mo3 64.4(8) . . . . ?
C32 C31 C35 C34 0.9(13) . . . . ?
C32 C31 C35 C40 -171.7(11) . . . . ?
C32 C33 C34 Mo3 -64.0(8) . . . . ?
C32 C33 C34 C35 1.9(13) . . . . ?
C32 C33 C34 C39 174.8(10) . . . . ?
C33 C34 C35 Mo3 -66.0(8) . . . . ?
C33 C34 C35 C31 -1.7(13) . . . . ?
C33 C34 C35 C40 171.1(11) . . . . ?
C35 C31 C32 Mo3 -64.2(8) . . . . ?
C35 C31 C32 C33 0.3(13) . . . . ?
C35 C31 C32 C37 171.9(11) . . . . ?
C36 C31 C32 Mo3 130.4(12) . . . . ?
C36 C31 C32 C33 -165.1(11) . . . . ?
C36 C31 C32 C37 6.5(19) . . . . ?
C36 C31 C35 Mo3 -131.0(12) . . . . ?
C36 C31 C35 C34 165.5(12) . . . . ?
C36 C31 C35 C40 -7(2) . . . . ?
C37 C32 C33 Mo3 124.3(12) . . . . ?
C37 C32 C33 C34 -172.5(11) . . . . ?
C37 C32 C33 C38 -2.0(19) . . . . ?
C38 C33 C34 Mo3 125.3(11) . . . . ?
C38 C33 C34 C35 -168.8(11) . . . . ?
C38 C33 C34 C39 4.2(18) . . . . ?
C39 C34 C35 Mo3 121.3(11) . . . . ?
C39 C34 C35 C31 -174.4(10) . . . . ?
C39 C34 C35 C40 -1.6(19) . . . . ?
C41 C42 C43 C44 1.8(19) . . . . ?
C42 C41 C46 C45 0.5(17) . . . . ?
C42 C43 C44 C45 -0.5(19) . . . . ?
C43 C44 C45 C46 -0.7(19) . . . . ?
C44 C45 C46 C41 0.7(19) . . . . ?
C46 C41 C42 C43 -1.7(17) . . . . ?
C47 C48 C49 C50 0(3) . . . . ?
C48 C47 C52 C51 0.0(19) . . . . ?
C48 C49 C50 C51 0(3) . . . . ?
C49 C50 C51 C52 0(3) . . . . ?
C50 C51 C52 C47 0(2) . . . . ?
C52 C47 C48 C49 -0.2(19) . . . . ?
C53 C54 C55 C56 -177(2) . . . . ?
C53 C54 C59 C58 177(2) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C59 C54 C55 C56 0.0 . . . . ?

_olex2_submission_original_sample_id matkp10
_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 1.678
_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_matkp08
_database_code_depnum_ccdc_archive 'CCDC 2306644'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-11-08 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;

_vrf_PLAT606_matkp08             
;
PROBLEM: _G Solvent Accessible VOID(S) in Structure! 
RESPONSE: Reflection contributions from highly disordered
solvent were fixed and added to the calculated structure
factors using the SQUEEZE routine of program Platon
(Spek, 2015), which determined there to be 185 electrons
in 579 \%A^3^ per unit cell treated this way. Because the
exact identity and amount of solvent were unknown, no
solvent was included in the atom list or molecular formula.
Thus all calculated quantities that derive from the moleular
formula (e.g., F(000), density, molecular weight, etc.) are
known to be inaccurate.
;

_vrf_PLAT869_matkp08             
;
PROBLEM: _G ALERTS Related to the Use of SQUEEZE  Suppressed! 
RESPONSE: Reflection contributions from highly disordered
solvent were fixed and added to the calculated structure
factors using the SQUEEZE routine of program Platon
(Spek, 2015), which determined there to be 185 electrons
in 579 \%A^3^ per unit cell treated this way. Because the
exact identity and amount of solvent were unknown, no
solvent was included in the atom list or molecular formula.
Thus all calculated quantities that derive from the moleular
formula (e.g., F(000), density, molecular weight, etc.) are
known to be inaccurate.
;

_vrf_PLAT870_matkp08             
;
PROBLEM: _G ALERTS Related to Twinning Effects Suppressed! 
RESPONSE: The crystal was cracked, but the data were able to
be integrated as a non-merohedral twin. The intensity data
were scaled and reduced according to non-merohedral twin law
[ 0.99 0.00 0.01 / 0.01 1.00 0.00 / -0.05 0.00 1.01 ],
a 1.62 degree rotation around reciprocal lattice
[ 0.105 0.952 0.288 ] (direct lattice [ 0.252 0.965 0.077 ]).
There were 17542 unique isolated reflections in the first
component, 17554 unique isolated reflections in the second
component, and 12475 unique overlapping reflections. The
mass ratio of components refined to 0.5948(5):0.4052(5).
;

_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H60 I Mo3 S4 U'
_chemical_formula_sum            'C40 H60 I Mo3 S4 U'
_chemical_formula_weight         1321.87
_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'
I I -0.3257 6.8362 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.22430(9)
_cell_length_b                   20.51803(14)
_cell_length_c                   21.54896(19)
_cell_angle_alpha                79.9966(7)
_cell_angle_beta                 75.1189(7)
_cell_angle_gamma                87.6951(6)
_cell_volume                     4723.32(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    87058
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9920
_cell_measurement_theta_min      3.3570
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.058
_exptl_absorpt_coefficient_mu    22.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green-black
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            260733
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.446
_diffrn_reflns_theta_min         3.319
_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 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -57.00   0.50    0.37    --  -47.31-148.00-112.00  124
  2  ω   -103.00 -25.00   0.50    0.37    --  -47.31 148.00 -64.00  156
  3  ω    -85.00 -12.00   0.50    0.37    --  -47.31 124.00 131.00  146
  4  ω     34.00  92.00   0.50    0.37    --   47.31-124.00  52.00  116
  5  ω     47.00 109.00   0.50    0.37    --   47.31-148.00-112.00  124
  6  ω    -85.00 -22.00   0.50    1.50    --  -91.75 124.00 131.00  126
  7  ω   -150.00 -57.00   0.50    1.50    --  -91.75-148.00-112.00  186
  8  ω     47.00 128.00   0.50    1.50    --  113.25-148.00-112.00  162
  9  ω     79.00 167.00   0.50    1.50    --  113.25 148.00 -64.00  176
 10  ω     96.00 178.00   0.50    1.50    --  113.25 124.00 131.00  164
 11  ω     44.00 110.00   0.50    1.50    --  113.25-124.00  52.00  132
 12  ω    -14.00  28.00   0.50    0.37    --  -47.31  19.00-120.00   84
 13  ω    -14.00  28.00   0.50    0.37    --  -47.31  19.00  60.00   84
 14  ω    -14.00  28.00   0.50    0.37    --  -47.31  19.00-150.00   84
 15  ω   -119.00 -32.00   0.50    0.37    --  -47.31 -57.00 -60.00  174
 16  ω    -14.00  28.00   0.50    0.37    --  -47.31  19.00 -60.00   84
 17  ω    -14.00  28.00   0.50    0.37    --  -47.31  19.00-180.00   84
 18  ω    -14.00  28.00   0.50    0.37    --  -47.31  19.00  90.00   84
 19  ω    -27.00  18.00   0.50    0.37    --   47.31 -19.00  60.00   90
 20  ω    -27.00  18.00   0.50    0.37    --   47.31 -19.00-150.00   90
 21  ω   -163.00 -77.00   0.50    1.50    --  -91.75 -55.00 114.52  172
 22  ω    100.00 178.00   0.50    1.50    --  113.25  15.00 -30.00  156
 23  ω     42.00  76.00   0.50    1.50    --  113.25 -61.00   0.00   68
 24  ω     44.00 111.00   0.50    1.50    --  113.25-125.00  90.00  134
 25  ω    101.00 178.00   0.50    1.50    --  113.25  45.00-150.00  154
 26  ω     42.00 106.00   0.50    1.50    --  113.25 -94.00   0.00  128
 27  ω    101.00 178.00   0.50    1.50    --  113.25  45.00 120.00  154
 28  ω     42.00  76.00   0.50    1.50    --  113.25 -61.00-120.00   68
 29  ω     42.00 106.00   0.50    1.50    --  113.25 -94.00 -60.00  128
 30  ω     42.00  76.00   0.50    1.50    --  113.25 -61.00 -60.00   68
 31  ω     44.00 111.00   0.50    1.50    --  113.25-125.00-180.00  134
 32  ω    101.00 178.00   0.50    1.50    --  113.25  30.00-180.00  154
 33  ω    101.00 178.00   0.50    1.50    --  113.25  30.00 -90.00  154
 34  ω     42.00 106.00   0.50    1.50    --  113.25 -94.00  90.00  128
 35  ω     42.00 106.00   0.50    1.50    --  113.25 -94.00-150.00  128
 36  ω     44.00 111.00   0.50    1.50    --  113.25-125.00 120.00  134
 37  ω     42.00 106.00   0.50    1.50    --  113.25 -94.00 -30.00  128
 38  ω    101.00 178.00   0.50    1.50    --  113.25  30.00-120.00  154
 39  ω     97.00 178.00   0.50    1.50    --  113.25  61.00   0.00  162
 40  ω     42.00  76.00   0.50    1.50    --  113.25 -61.00  30.00   68
 41  ω     42.00 106.00   0.50    1.50    --  113.25 -94.00 -45.10  128
 42  ω     42.00 136.00   0.50    1.50    --  113.25 -77.00  90.00  188
 43  ω     42.00 106.00   0.50    1.50    --  113.25 -94.00 -90.00  128
 44  ω     91.00 178.00   0.50    1.50    --  113.25  77.00  30.00  174
 45  ω    101.00 178.00   0.50    1.50    --  113.25  45.00  60.00  154
 46  ω     95.00 178.00   0.50    1.50    --  113.25 125.00 -90.00  166
 47  ω     42.00 106.00   0.50    1.50    --  113.25 -94.00  60.00  128
 48  ω     95.00 178.00   0.50    1.50    --  113.25 125.00 -60.00  166
 49  ω     42.00 106.00   0.50    1.50    --  113.25 -94.00-120.00  128
 50  ω     42.00  76.00   0.50    1.50    --  113.25 -61.00-180.00   68
 51  ω     42.00 106.00   0.50    1.50    --  113.25 -94.00 120.00  128
 52  ω     44.00 111.00   0.50    1.50    --  113.25-125.00 150.00  134
 53  ω     42.00  76.00   0.50    1.50    --  113.25 -61.00  60.00   68
 54  ω   -119.00 -25.00   0.50    0.37    --  -47.31 -77.00  60.00  188
 55  ω   -119.00 -25.00   0.50    0.37    --  -47.31 -77.00  30.00  188
 56  ω   -119.00 -25.00   0.50    0.37    --  -47.31 -77.00 -60.00  188
 57  ω   -119.00 -25.00   0.50    0.37    --  -47.31 -77.00-120.00  188
 58  ω   -119.00 -32.00   0.50    0.37    --  -47.31 -57.00 150.00  174
 59  ω   -119.00 -25.00   0.50    0.37    --  -47.31 -77.00 120.00  188
 60  ω     25.00 120.00   0.50    0.37    --   47.31  77.00-150.00  190
 61  ω     35.00 120.00   0.50    0.37    --   47.31  38.00  60.00  170
 62  ω     25.00 120.00   0.50    0.37    --   47.31  77.00 150.00  190
 63  ω     25.00 120.00   0.50    0.37    --   47.31  77.00  30.00  190
 64  ω     35.00 120.00   0.50    0.37    --   47.31  38.00 150.00  170
 65  ω     35.00 120.00   0.50    0.37    --   47.31  38.00 -30.00  170
 66  ω   -163.00-104.00   0.50    1.50    --  -91.75 -71.00 -81.00  118
 67  ω   -163.00 -69.00   0.50    1.50    --  -91.75 -76.00  78.66  188
 68  ω   -163.00 -69.00   0.50    1.50    --  -91.75 -77.00-180.00  188
 69  ω   -163.00 -71.00   0.50    1.50    --  -91.75 -72.00 -23.24  184
;
_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      0.0545305000
_diffrn_orient_matrix_UB_12      -0.0699044000
_diffrn_orient_matrix_UB_13      -0.0022391000
_diffrn_orient_matrix_UB_21      -0.0451665000
_diffrn_orient_matrix_UB_22      -0.0171482000
_diffrn_orient_matrix_UB_23      0.0747518000
_diffrn_orient_matrix_UB_31      -0.1231032000
_diffrn_orient_matrix_UB_32      -0.0250617000
_diffrn_orient_matrix_UB_33      -0.0064112000
_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                43990
_reflns_number_total             47571
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (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 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         2.942
_refine_diff_density_min         -3.500
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         47571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0846P)²+14.7790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          
;
Reflection contributions from highly disordered
solvent were fixed and added to the calculated structure
factors using the SQUEEZE routine of program Platon
(Spek, 2015), which determined there to be 185 electrons
in 579 Å³ per unit cell treated this way. Because the
exact identity and amount of solvent were unknown, no
solvent was included in the atom list or molecular formula.
Thus all calculated quantities that derive from the moleular
formula (e.g., F(000), density, molecular weight, etc.) are
known to be inaccurate.

The crystal was cracked, but the data were able to be
integrated as a non-merohedral twin. The intensity data
were scaled and reduced according to non-merohedral twin law
[ 0.99 0.00 0.01 / 0.01 1.00 0.00 / -0.05 0.00 1.01 ],
a 1.62 degree rotation around reciprocal lattice
[ 0.105 0.952 0.288 ] (direct lattice [ 0.252 0.965 0.077 ]).
There were 17542 unique isolated reflections in the first
component, 17554 unique isolated reflections in the second
component, and 12475 unique overlapping reflections. The
mass ratio of components refined to 0.5948(5):0.4052(5).
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5948(5)
 0.4052(5)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3.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), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,
 H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C)
;
_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 0.21872(2) 0.38458(2) 0.18917(2) 0.01665(6) Uani 1 1 d . . . . .
I1 I 0.43211(4) 0.45823(2) 0.21686(2) 0.02531(9) Uani 1 1 d . . . . .
Mo1 Mo 0.18952(4) 0.21785(2) 0.17700(2) 0.01552(10) Uani 1 1 d . . . . .
Mo2 Mo 0.28567(4) 0.29701(2) 0.04900(2) 0.01750(10) Uani 1 1 d . . . . .
Mo3 Mo 0.42210(4) 0.26018(2) 0.14671(2) 0.01548(10) Uani 1 1 d . . . . .
S1 S 0.27351(13) 0.26935(7) 0.25022(7) 0.0189(3) Uani 1 1 d . . . . .
S2 S 0.40197(14) 0.36823(7) 0.08678(7) 0.0193(3) Uani 1 1 d . . . . .
S3 S 0.10076(13) 0.31464(7) 0.12751(7) 0.0188(3) Uani 1 1 d . . . . .
S4 S 0.34473(13) 0.19202(7) 0.08989(7) 0.0181(3) Uani 1 1 d . . . . .
C1 C 0.1031(6) 0.4819(3) 0.2607(3) 0.0222(13) Uani 1 1 d . . . . .
C2 C 0.0209(6) 0.4275(3) 0.2825(3) 0.0221(13) Uani 1 1 d . . . . .
C3 C -0.0303(6) 0.4183(3) 0.2305(3) 0.0226(13) Uani 1 1 d . . . . .
C4 C 0.0241(6) 0.4672(3) 0.1759(3) 0.0233(13) Uani 1 1 d . . . . .
C5 C 0.1070(6) 0.5072(3) 0.1941(3) 0.0237(13) Uani 1 1 d . . . . .
C6 C 0.1558(6) 0.5151(3) 0.3045(4) 0.0263(14) Uani 1 1 d . . . . .
H6A H 0.185480 0.481419 0.335229 0.039 Uiso 1 1 calc R U . . .
H6B H 0.091910 0.541663 0.328787 0.039 Uiso 1 1 calc R U . . .
H6C H 0.224614 0.543827 0.278278 0.039 Uiso 1 1 calc R U . . .
C7 C -0.0154(7) 0.3897(4) 0.3510(3) 0.0300(15) Uani 1 1 d . . . . .
H7A H -0.071660 0.353638 0.353200 0.045 Uiso 1 1 calc R U . . .
H7B H -0.056585 0.419607 0.380715 0.045 Uiso 1 1 calc R U . . .
H7C H 0.058495 0.371391 0.363761 0.045 Uiso 1 1 calc R U . . .
C8 C -0.1360(6) 0.3759(4) 0.2354(4) 0.0316(16) Uani 1 1 d . . . . .
H8A H -0.116052 0.349745 0.200156 0.047 Uiso 1 1 calc R U . . .
H8B H -0.208018 0.403565 0.231904 0.047 Uiso 1 1 calc R U . . .
H8C H -0.154489 0.346105 0.277523 0.047 Uiso 1 1 calc R U . . .
C9 C -0.0118(8) 0.4790(4) 0.1124(4) 0.0338(17) Uani 1 1 d . . . . .
H9A H 0.057365 0.499547 0.077543 0.051 Uiso 1 1 calc R U . . .
H9B H -0.083262 0.508419 0.115602 0.051 Uiso 1 1 calc R U . . .
H9C H -0.032830 0.436704 0.102468 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1776(8) 0.5650(4) 0.1515(4) 0.0348(17) Uani 1 1 d . . . . .
H10A H 0.231247 0.582092 0.174497 0.052 Uiso 1 1 calc R U . . .
H10B H 0.120280 0.599619 0.140439 0.052 Uiso 1 1 calc R U . . .
H10C H 0.228034 0.551368 0.111575 0.052 Uiso 1 1 calc R U . . .
C11 C -0.0144(7) 0.1703(4) 0.2011(4) 0.0327(17) Uani 1 1 d . . . . .
C12 C 0.0176(6) 0.1731(3) 0.2602(4) 0.0255(14) Uani 1 1 d . . . . .
C13 C 0.1194(6) 0.1302(3) 0.2632(3) 0.0251(14) Uani 1 1 d . . . . .
C14 C 0.1533(7) 0.1034(3) 0.2061(4) 0.0281(15) Uani 1 1 d . . . . .
C15 C 0.0724(7) 0.1290(4) 0.1665(4) 0.0317(16) Uani 1 1 d . . . . .
C16 C -0.1239(8) 0.2004(5) 0.1807(5) 0.049(2) Uani 1 1 d . . . . .
H16A H -0.186545 0.166201 0.187522 0.074 Uiso 1 1 calc R U . . .
H16B H -0.099536 0.220174 0.134461 0.074 Uiso 1 1 calc R U . . .
H16C H -0.157759 0.234785 0.206652 0.074 Uiso 1 1 calc R U . . .
C17 C -0.0541(8) 0.2059(4) 0.3156(4) 0.041(2) Uani 1 1 d . . . . .
H17A H -0.107263 0.240178 0.299396 0.062 Uiso 1 1 calc R U . . .
H17B H 0.003333 0.226168 0.334209 0.062 Uiso 1 1 calc R U . . .
H17C H -0.104885 0.172802 0.349231 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1711(8) 0.1120(4) 0.3219(4) 0.0381(19) Uani 1 1 d . . . . .
H18A H 0.178651 0.151820 0.339962 0.057 Uiso 1 1 calc R U . . .
H18B H 0.252516 0.091933 0.309003 0.057 Uiso 1 1 calc R U . . .
H18C H 0.115727 0.080251 0.354933 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2468(9) 0.0502(4) 0.1915(5) 0.045(2) Uani 1 1 d . . . . .
H19A H 0.207576 0.006704 0.208906 0.067 Uiso 1 1 calc R U . . .
H19B H 0.314004 0.054828 0.211828 0.067 Uiso 1 1 calc R U . . .
H19C H 0.279864 0.054216 0.144248 0.067 Uiso 1 1 calc R U . . .
C20 C 0.0698(12) 0.1079(6) 0.1032(4) 0.067(4) Uani 1 1 d . . . . .
H20A H 0.038374 0.062467 0.111935 0.101 Uiso 1 1 calc R U . . .
H20B H 0.153431 0.109966 0.074524 0.101 Uiso 1 1 calc R U . . .
H20C H 0.015972 0.137568 0.081975 0.101 Uiso 1 1 calc R U . . .
C21 C 0.2775(7) 0.3781(4) -0.0407(3) 0.0280(15) Uani 1 1 d . . . . .
C22 C 0.1787(7) 0.3333(4) -0.0318(3) 0.0324(17) Uani 1 1 d . . . . .
C23 C 0.2300(9) 0.2703(4) -0.0418(4) 0.040(2) Uani 1 1 d . . . . .
C24 C 0.3599(9) 0.2759(4) -0.0588(3) 0.0359(18) Uani 1 1 d . . . . .
C25 C 0.3897(7) 0.3420(4) -0.0581(3) 0.0260(14) Uani 1 1 d . . . . .
C26 C 0.2720(8) 0.4516(4) -0.0413(4) 0.0338(16) Uani 1 1 d . . . . .
H26A H 0.189021 0.463699 -0.018395 0.051 Uiso 1 1 calc R U . . .
H26B H 0.291414 0.474938 -0.086413 0.051 Uiso 1 1 calc R U . . .
H26C H 0.332057 0.464078 -0.019406 0.051 Uiso 1 1 calc R U . . .
C27 C 0.0437(8) 0.3502(5) -0.0194(4) 0.047(2) Uani 1 1 d . . . . .
H27A H 0.019416 0.357129 -0.060605 0.070 Uiso 1 1 calc R U . . .
H27B H 0.028667 0.390765 -0.000322 0.070 Uiso 1 1 calc R U . . .
H27C H -0.004916 0.313834 0.010817 0.070 Uiso 1 1 calc R U . . .
C28 C 0.1619(14) 0.2096(5) -0.0471(5) 0.068(4) Uani 1 1 d . . . . .
H28A H 0.168554 0.208199 -0.093060 0.102 Uiso 1 1 calc R U . . .
H28B H 0.074872 0.212064 -0.023926 0.102 Uiso 1 1 calc R U . . .
H28C H 0.198472 0.169573 -0.027653 0.102 Uiso 1 1 calc R U . . .
C29 C 0.4471(11) 0.2222(5) -0.0797(4) 0.054(3) Uani 1 1 d . . . . .
H29A H 0.427026 0.181831 -0.047173 0.080 Uiso 1 1 calc R U . . .
H29B H 0.531671 0.236033 -0.083621 0.080 Uiso 1 1 calc R U . . .
H29C H 0.439786 0.213612 -0.121869 0.080 Uiso 1 1 calc R U . . .
C30 C 0.5157(8) 0.3734(4) -0.0794(4) 0.0362(17) Uani 1 1 d . . . . .
H30A H 0.578594 0.338809 -0.084488 0.054 Uiso 1 1 calc R U . . .
H30B H 0.526386 0.398574 -0.046519 0.054 Uiso 1 1 calc R U . . .
H30C H 0.524110 0.403163 -0.121104 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5867(6) 0.1847(4) 0.1351(4) 0.0292(15) Uani 1 1 d . . . . .
C32 C 0.5550(6) 0.1969(3) 0.2003(4) 0.0253(14) Uani 1 1 d . . . . .
C33 C 0.5834(6) 0.2644(3) 0.1992(3) 0.0219(13) Uani 1 1 d . . . . .
C34 C 0.6322(6) 0.2939(3) 0.1335(3) 0.0225(13) Uani 1 1 d . . . . .
C35 C 0.6305(6) 0.2456(4) 0.0934(3) 0.0250(14) Uani 1 1 d . . . . .
C36 C 0.5913(8) 0.1190(5) 0.1143(6) 0.048(2) Uani 1 1 d . . . . .
H36A H 0.670495 0.097818 0.116130 0.072 Uiso 1 1 calc R U . . .
H36B H 0.582492 0.124793 0.069566 0.072 Uiso 1 1 calc R U . . .
H36C H 0.524042 0.090978 0.143415 0.072 Uiso 1 1 calc R U . . .
C37 C 0.5144(7) 0.1458(4) 0.2612(4) 0.0371(18) Uani 1 1 d . . . . .
H37A H 0.483388 0.106445 0.250253 0.056 Uiso 1 1 calc R U . . .
H37B H 0.448909 0.164208 0.292973 0.056 Uiso 1 1 calc R U . . .
H37C H 0.584671 0.133552 0.279987 0.056 Uiso 1 1 calc R U . . .
C38 C 0.5782(7) 0.2934(4) 0.2587(4) 0.0294(15) Uani 1 1 d . . . . .
H38A H 0.647420 0.276822 0.276875 0.044 Uiso 1 1 calc R U . . .
H38B H 0.500405 0.280704 0.291167 0.044 Uiso 1 1 calc R U . . .
H38C H 0.583406 0.341744 0.247262 0.044 Uiso 1 1 calc R U . . .
C39 C 0.6884(6) 0.3614(4) 0.1089(4) 0.0279(14) Uani 1 1 d . . . . .
H39A H 0.778439 0.357702 0.097489 0.042 Uiso 1 1 calc R U . . .
H39B H 0.662264 0.388869 0.142876 0.042 Uiso 1 1 calc R U . . .
H39C H 0.661257 0.381683 0.070242 0.042 Uiso 1 1 calc R U . . .
C40 C 0.6874(7) 0.2544(5) 0.0212(4) 0.041(2) Uani 1 1 d . . . . .
H40A H 0.670517 0.299194 0.000896 0.062 Uiso 1 1 calc R U . . .
H40B H 0.652155 0.221913 0.002543 0.062 Uiso 1 1 calc R U . . .
H40C H 0.776733 0.247965 0.013188 0.062 Uiso 1 1 calc R U . . .
U2 U 0.29829(2) 0.14195(2) 0.67797(2) 0.02348(7) Uani 1 1 d . . . . .
I2 I 0.01403(5) 0.11454(3) 0.72226(4) 0.0654(2) Uani 1 1 d . . . . .
Mo4 Mo 0.27179(4) 0.31189(2) 0.65297(2) 0.01645(10) Uani 1 1 d . . . . .
Mo5 Mo 0.39011(4) 0.26598(2) 0.53106(2) 0.01478(10) Uani 1 1 d . . . . .
Mo6 Mo 0.50918(4) 0.27691(2) 0.63200(2) 0.01504(10) Uani 1 1 d . . . . .
S5 S 0.35421(14) 0.23744(8) 0.73333(8) 0.0235(3) Uani 1 1 d . . . . .
S6 S 0.50126(14) 0.18171(7) 0.58210(7) 0.0184(3) Uani 1 1 d . . . . .
S7 S 0.19823(13) 0.23253(7) 0.60238(7) 0.0195(3) Uani 1 1 d . . . . .
S8 S 0.43063(13) 0.36137(7) 0.56669(7) 0.0161(3) Uani 1 1 d . . . . .
C41 C 0.2801(7) 0.0274(4) 0.7700(4) 0.0362(18) Uani 1 1 d . . . . .
C42 C 0.3998(8) 0.0529(4) 0.7641(4) 0.0347(17) Uani 1 1 d . . . . .
C43 C 0.4738(7) 0.0479(3) 0.7006(4) 0.0301(15) Uani 1 1 d . . . . .
C44 C 0.3986(8) 0.0189(3) 0.6680(4) 0.0329(16) Uani 1 1 d . . . . .
C45 C 0.2808(8) 0.0056(4) 0.7112(5) 0.041(2) Uani 1 1 d . . . . .
C46 C 0.1791(10) 0.0217(6) 0.8329(5) 0.067(4) Uani 1 1 d . . . . .
H46A H 0.192356 -0.018119 0.862780 0.101 Uiso 1 1 calc R U . . .
H46B H 0.098810 0.018777 0.823522 0.101 Uiso 1 1 calc R U . . .
H46C H 0.181088 0.060796 0.853131 0.101 Uiso 1 1 calc R U . . .
C47 C 0.4415(11) 0.0731(5) 0.8185(5) 0.053(3) Uani 1 1 d . . . . .
H47A H 0.531716 0.076005 0.806721 0.080 Uiso 1 1 calc R U . . .
H47B H 0.413755 0.040167 0.858062 0.080 Uiso 1 1 calc R U . . .
H47C H 0.406501 0.116308 0.826387 0.080 Uiso 1 1 calc R U . . .
C48 C 0.6089(8) 0.0579(5) 0.6760(5) 0.047(2) Uani 1 1 d . . . . .
H48A H 0.633806 0.095481 0.692323 0.070 Uiso 1 1 calc R U . . .
H48B H 0.630923 0.066775 0.628254 0.070 Uiso 1 1 calc R U . . .
H48C H 0.651307 0.017884 0.691093 0.070 Uiso 1 1 calc R U . . .
C49 C 0.4387(11) 0.0012(5) 0.6012(5) 0.053(3) Uani 1 1 d . . . . .
H49A H 0.372418 0.011451 0.579023 0.080 Uiso 1 1 calc R U . . .
H49B H 0.457292 -0.046129 0.604640 0.080 Uiso 1 1 calc R U . . .
H49C H 0.512549 0.026815 0.576201 0.080 Uiso 1 1 calc R U . . .
C50 C 0.1818(10) -0.0324(5) 0.6990(6) 0.061(3) Uani 1 1 d . . . . .
H50A H 0.105322 -0.029222 0.732705 0.092 Uiso 1 1 calc R U . . .
H50B H 0.206115 -0.078867 0.700011 0.092 Uiso 1 1 calc R U . . .
H50C H 0.168612 -0.014074 0.656139 0.092 Uiso 1 1 calc R U . . .
C51 C 0.0936(7) 0.3312(4) 0.7339(4) 0.0358(18) Uani 1 1 d . . . . .
C52 C 0.1851(7) 0.3767(4) 0.7329(4) 0.0345(17) Uani 1 1 d . . . . .
C53 C 0.2137(7) 0.4184(4) 0.6727(4) 0.0324(16) Uani 1 1 d . . . . .
C54 C 0.1354(7) 0.3991(3) 0.6343(3) 0.0268(14) Uani 1 1 d . . . . .
C55 C 0.0612(6) 0.3461(3) 0.6751(4) 0.0294(15) Uani 1 1 d . . . . .
C56 C 0.0297(9) 0.2821(5) 0.7932(5) 0.055(3) Uani 1 1 d . . . . .
H56A H -0.001694 0.244804 0.779065 0.082 Uiso 1 1 calc R U . . .
H56B H -0.038990 0.303906 0.819906 0.082 Uiso 1 1 calc R U . . .
H56C H 0.088649 0.265888 0.818850 0.082 Uiso 1 1 calc R U . . .
C57 C 0.2357(11) 0.3824(7) 0.7906(5) 0.065(3) Uani 1 1 d . . . . .
H57A H 0.304769 0.413863 0.776595 0.097 Uiso 1 1 calc R U . . .
H57B H 0.264334 0.338976 0.807929 0.097 Uiso 1 1 calc R U . . .
H57C H 0.170716 0.398132 0.824568 0.097 Uiso 1 1 calc R U . . .
C58 C 0.2945(8) 0.4787(4) 0.6539(6) 0.053(3) Uani 1 1 d . . . . .
H58A H 0.325690 0.488212 0.606364 0.080 Uiso 1 1 calc R U . . .
H58B H 0.363975 0.470885 0.673944 0.080 Uiso 1 1 calc R U . . .
H58C H 0.246633 0.516515 0.668980 0.080 Uiso 1 1 calc R U . . .
C59 C 0.1279(9) 0.4341(5) 0.5688(4) 0.046(2) Uani 1 1 d . . . . .
H59A H 0.068334 0.470300 0.573815 0.069 Uiso 1 1 calc R U . . .
H59B H 0.101274 0.402947 0.545306 0.069 Uiso 1 1 calc R U . . .
H59C H 0.209145 0.452160 0.544189 0.069 Uiso 1 1 calc R U . . .
C60 C -0.0441(7) 0.3144(5) 0.6589(6) 0.050(2) Uani 1 1 d . . . . .
H60A H -0.121079 0.337283 0.675238 0.075 Uiso 1 1 calc R U . . .
H60B H -0.051374 0.267687 0.679472 0.075 Uiso 1 1 calc R U . . .
H60C H -0.027859 0.317586 0.611584 0.075 Uiso 1 1 calc R U . . .
C61 C 0.3803(7) 0.2092(3) 0.4478(3) 0.0258(14) Uani 1 1 d . . . . .
C62 C 0.5004(7) 0.2378(4) 0.4309(3) 0.0245(14) Uani 1 1 d . . . . .
C63 C 0.4850(7) 0.3080(4) 0.4215(3) 0.0257(14) Uani 1 1 d . . . . .
C64 C 0.3573(7) 0.3212(4) 0.4315(3) 0.0272(14) Uani 1 1 d . . . . .
C65 C 0.2928(7) 0.2607(4) 0.4466(3) 0.0269(14) Uani 1 1 d . . . . .
C66 C 0.3498(9) 0.1362(4) 0.4596(4) 0.042(2) Uani 1 1 d . . . . .
H66A H 0.417066 0.110429 0.472988 0.063 Uiso 1 1 calc R U . . .
H66B H 0.339252 0.123847 0.419388 0.063 Uiso 1 1 calc R U . . .
H66C H 0.273278 0.127111 0.494020 0.063 Uiso 1 1 calc R U . . .
C67 C 0.6185(8) 0.2000(5) 0.4199(4) 0.0398(19) Uani 1 1 d . . . . .
H67A H 0.686019 0.228329 0.420821 0.060 Uiso 1 1 calc R U . . .
H67B H 0.635428 0.185651 0.377423 0.060 Uiso 1 1 calc R U . . .
H67C H 0.611447 0.161090 0.454276 0.060 Uiso 1 1 calc R U . . .
C68 C 0.5846(9) 0.3598(5) 0.3968(4) 0.045(2) Uani 1 1 d . . . . .
H68A H 0.565619 0.395511 0.422672 0.068 Uiso 1 1 calc R U . . .
H68B H 0.589277 0.377889 0.351018 0.068 Uiso 1 1 calc R U . . .
H68C H 0.663830 0.339941 0.400503 0.068 Uiso 1 1 calc R U . . .
C69 C 0.3057(10) 0.3885(5) 0.4180(4) 0.048(2) Uani 1 1 d . . . . .
H69A H 0.320042 0.402624 0.370800 0.072 Uiso 1 1 calc R U . . .
H69B H 0.346146 0.419604 0.435851 0.072 Uiso 1 1 calc R U . . .
H69C H 0.216921 0.387634 0.438353 0.072 Uiso 1 1 calc R U . . .
C70 C 0.1565(8) 0.2526(5) 0.4541(4) 0.044(2) Uani 1 1 d . . . . .
H70A H 0.111266 0.287465 0.476133 0.066 Uiso 1 1 calc R U . . .
H70B H 0.129037 0.209217 0.479928 0.066 Uiso 1 1 calc R U . . .
H70C H 0.140852 0.255948 0.410934 0.066 Uiso 1 1 calc R U . . .
C71 C 0.6720(6) 0.2560(3) 0.6858(3) 0.0214(12) Uani 1 1 d . . . . .
C72 C 0.6273(6) 0.3220(3) 0.6897(3) 0.0199(12) Uani 1 1 d . . . . .
C73 C 0.6549(6) 0.3589(3) 0.6256(3) 0.0211(12) Uani 1 1 d . . . . .
C74 C 0.7135(6) 0.3154(3) 0.5821(3) 0.0225(13) Uani 1 1 d . . . . .
C75 C 0.7282(6) 0.2529(4) 0.6195(3) 0.0252(14) Uani 1 1 d . . . . .
C76 C 0.6784(7) 0.2057(4) 0.7445(4) 0.0312(16) Uani 1 1 d . . . . .
H76A H 0.596168 0.199260 0.774462 0.047 Uiso 1 1 calc R U . . .
H76B H 0.735121 0.221346 0.766603 0.047 Uiso 1 1 calc R U . . .
H76C H 0.708156 0.163562 0.730756 0.047 Uiso 1 1 calc R U . . .
C77 C 0.5752(6) 0.3470(4) 0.7531(3) 0.0274(14) Uani 1 1 d . . . . .
H77A H 0.544274 0.392056 0.744091 0.041 Uiso 1 1 calc R U . . .
H77B H 0.639896 0.347022 0.776115 0.041 Uiso 1 1 calc R U . . .
H77C H 0.507407 0.317968 0.780161 0.041 Uiso 1 1 calc R U . . .
C78 C 0.6439(7) 0.4324(3) 0.6079(4) 0.0284(15) Uani 1 1 d . . . . .
H78A H 0.614214 0.442895 0.568352 0.043 Uiso 1 1 calc R U . . .
H78B H 0.724705 0.453152 0.600186 0.043 Uiso 1 1 calc R U . . .
H78C H 0.585424 0.449367 0.643711 0.043 Uiso 1 1 calc R U . . .
C79 C 0.7738(7) 0.3355(5) 0.5111(3) 0.0353(17) Uani 1 1 d . . . . .
H79A H 0.768495 0.298971 0.488065 0.053 Uiso 1 1 calc R U . . .
H79B H 0.860584 0.346408 0.505406 0.053 Uiso 1 1 calc R U . . .
H79C H 0.731807 0.374366 0.493314 0.053 Uiso 1 1 calc R U . . .
C80 C 0.8040(7) 0.1976(4) 0.5925(4) 0.0342(17) Uani 1 1 d . . . . .
H80A H 0.802922 0.160185 0.627730 0.051 Uiso 1 1 calc R U . . .
H80B H 0.889021 0.212855 0.572611 0.051 Uiso 1 1 calc R U . . .
H80C H 0.769440 0.183624 0.559450 0.051 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 I1 3.1169(4) . ?
U1 Mo1 3.5108(5) . ?
U1 Mo3 3.4398(5) . ?
U1 S1 2.6299(15) . ?
U1 S2 2.6613(15) . ?
U1 S3 2.7011(15) . ?
U1 C1 2.808(6) . ?
U1 C2 2.813(6) . ?
U1 C3 2.805(6) . ?
U1 C4 2.753(6) . ?
U1 C5 2.772(6) . ?
Mo1 Mo2 2.9096(6) . ?
Mo1 Mo3 2.6657(6) . ?
Mo1 S1 2.4328(16) . ?
Mo1 S3 2.3926(15) . ?
Mo1 S4 2.3304(15) . ?
Mo1 C11 2.419(7) . ?
Mo1 C12 2.361(6) . ?
Mo1 C13 2.346(6) . ?
Mo1 C14 2.347(7) . ?
Mo1 C15 2.365(7) . ?
Mo2 Mo3 2.8912(6) . ?
Mo2 S2 2.3695(15) . ?
Mo2 S3 2.3768(16) . ?
Mo2 S4 2.3198(15) . ?
Mo2 C21 2.340(6) . ?
Mo2 C22 2.361(6) . ?
Mo2 C23 2.355(8) . ?
Mo2 C24 2.368(7) . ?
Mo2 C25 2.346(6) . ?
Mo3 S1 2.4499(15) . ?
Mo3 S2 2.3975(15) . ?
Mo3 S4 2.3341(15) . ?
Mo3 C31 2.354(7) . ?
Mo3 C32 2.335(6) . ?
Mo3 C33 2.380(6) . ?
Mo3 C34 2.417(6) . ?
Mo3 C35 2.358(6) . ?
C1 C2 1.413(10) . ?
C1 C5 1.429(10) . ?
C1 C6 1.499(9) . ?
C2 C3 1.427(9) . ?
C2 C7 1.505(9) . ?
C3 C4 1.425(10) . ?
C3 C8 1.471(9) . ?
C4 C5 1.434(10) . ?
C4 C9 1.501(10) . ?
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 . ?
C11 C12 1.419(11) . ?
C11 C15 1.416(12) . ?
C11 C16 1.486(11) . ?
C12 C13 1.421(10) . ?
C12 C17 1.507(11) . ?
C13 C14 1.394(11) . ?
C13 C18 1.507(10) . ?
C14 C15 1.426(11) . ?
C14 C19 1.499(11) . ?
C15 C20 1.508(12) . ?
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 1.423(10) . ?
C21 C25 1.434(11) . ?
C21 C26 1.504(11) . ?
C22 C23 1.423(13) . ?
C22 C27 1.507(12) . ?
C23 C24 1.413(13) . ?
C23 C28 1.522(12) . ?
C24 C25 1.413(11) . ?
C24 C29 1.494(13) . ?
C25 C30 1.504(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 1.422(11) . ?
C31 C35 1.427(11) . ?
C31 C36 1.490(11) . ?
C32 C33 1.427(10) . ?
C32 C37 1.512(10) . ?
C33 C34 1.415(9) . ?
C33 C38 1.492(10) . ?
C34 C35 1.428(10) . ?
C34 C39 1.496(9) . ?
C35 C40 1.505(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 . ?
U2 I2 3.1307(6) . ?
U2 Mo4 3.4473(5) . ?
U2 Mo5 3.6465(5) . ?
U2 Mo6 3.5528(5) . ?
U2 S5 2.6365(17) . ?
U2 S6 2.6964(15) . ?
U2 S7 2.6625(15) . ?
U2 C41 2.776(7) . ?
U2 C42 2.797(7) . ?
U2 C43 2.776(7) . ?
U2 C44 2.742(7) . ?
U2 C45 2.766(7) . ?
Mo4 Mo5 2.9187(7) . ?
Mo4 Mo6 2.6758(7) . ?
Mo4 S5 2.4451(16) . ?
Mo4 S7 2.3893(15) . ?
Mo4 S8 2.3352(14) . ?
Mo4 C51 2.363(7) . ?
Mo4 C52 2.348(7) . ?
Mo4 C53 2.333(7) . ?
Mo4 C54 2.356(6) . ?
Mo4 C55 2.390(7) . ?
Mo5 Mo6 2.8730(6) . ?
Mo5 S6 2.3720(15) . ?
Mo5 S7 2.3503(15) . ?
Mo5 S8 2.3237(14) . ?
Mo5 C61 2.329(7) . ?
Mo5 C62 2.351(6) . ?
Mo5 C63 2.351(6) . ?
Mo5 C64 2.357(6) . ?
Mo5 C65 2.369(6) . ?
Mo6 S5 2.4490(16) . ?
Mo6 S6 2.4025(15) . ?
Mo6 S8 2.3300(14) . ?
Mo6 C71 2.391(6) . ?
Mo6 C72 2.347(6) . ?
Mo6 C73 2.356(6) . ?
Mo6 C74 2.371(6) . ?
Mo6 C75 2.442(6) . ?
C41 C42 1.428(12) . ?
C41 C45 1.412(14) . ?
C41 C46 1.518(12) . ?
C42 C43 1.424(11) . ?
C42 C47 1.494(13) . ?
C43 C44 1.432(11) . ?
C43 C48 1.482(11) . ?
C44 C45 1.414(12) . ?
C44 C49 1.497(12) . ?
C45 C50 1.485(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.409(13) . ?
C51 C55 1.386(12) . ?
C51 C56 1.518(11) . ?
C52 C53 1.392(12) . ?
C52 C57 1.518(12) . ?
C53 C54 1.458(11) . ?
C53 C58 1.499(11) . ?
C54 C55 1.419(10) . ?
C54 C59 1.490(10) . ?
C55 C60 1.515(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.426(10) . ?
C61 C65 1.415(10) . ?
C61 C66 1.513(11) . ?
C62 C63 1.430(10) . ?
C62 C67 1.495(10) . ?
C63 C64 1.416(10) . ?
C63 C68 1.502(10) . ?
C64 C65 1.409(11) . ?
C64 C69 1.485(10) . ?
C65 C70 1.509(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.434(9) . ?
C71 C75 1.417(10) . ?
C71 C76 1.504(9) . ?
C72 C73 1.420(9) . ?
C72 C77 1.509(9) . ?
C73 C74 1.425(10) . ?
C73 C78 1.499(9) . ?
C74 C75 1.418(10) . ?
C74 C79 1.498(9) . ?
C75 C80 1.499(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
I1 U1 Mo1 130.427(12) . . ?
I1 U1 Mo3 88.720(12) . . ?
Mo3 U1 Mo1 45.089(11) . . ?
S1 U1 I1 93.51(3) . . ?
S1 U1 Mo1 43.82(3) . . ?
S1 U1 Mo3 45.21(3) . . ?
S1 U1 S2 88.96(5) . . ?
S1 U1 S3 86.11(4) . . ?
S1 U1 C1 119.98(15) . . ?
S1 U1 C2 102.70(14) . . ?
S1 U1 C3 113.26(15) . . ?
S1 U1 C4 142.63(15) . . ?
S1 U1 C5 149.37(15) . . ?
S2 U1 I1 79.30(3) . . ?
S2 U1 Mo1 76.71(3) . . ?
S2 U1 Mo3 44.02(3) . . ?
S2 U1 S3 79.87(5) . . ?
S2 U1 C1 141.70(15) . . ?
S2 U1 C2 168.30(14) . . ?
S2 U1 C3 145.00(14) . . ?
S2 U1 C4 121.30(15) . . ?
S2 U1 C5 119.54(15) . . ?
S3 U1 I1 159.17(3) . . ?
S3 U1 Mo1 42.88(3) . . ?
S3 U1 Mo3 76.25(3) . . ?
S3 U1 C1 123.22(13) . . ?
S3 U1 C2 101.74(14) . . ?
S3 U1 C3 75.33(14) . . ?
S3 U1 C4 79.14(15) . . ?
S3 U1 C5 108.44(15) . . ?
C1 U1 I1 74.73(13) . . ?
C1 U1 Mo1 141.45(14) . . ?
C1 U1 Mo3 157.85(13) . . ?
C1 U1 C2 29.11(19) . . ?
C2 U1 I1 98.66(14) . . ?
C2 U1 Mo1 112.47(14) . . ?
C2 U1 Mo3 147.69(13) . . ?
C3 U1 I1 123.27(14) . . ?
C3 U1 Mo1 100.28(14) . . ?
C3 U1 Mo3 145.37(14) . . ?
C3 U1 C1 48.55(19) . . ?
C3 U1 C2 29.43(19) . . ?
C4 U1 I1 112.06(14) . . ?
C4 U1 Mo1 117.50(14) . . ?
C4 U1 Mo3 153.37(14) . . ?
C4 U1 C1 48.74(19) . . ?
C4 U1 C2 48.61(19) . . ?
C4 U1 C3 29.7(2) . . ?
C4 U1 C5 30.1(2) . . ?
C5 U1 I1 82.08(15) . . ?
C5 U1 Mo1 147.27(15) . . ?
C5 U1 Mo3 162.86(15) . . ?
C5 U1 C1 29.7(2) . . ?
C5 U1 C2 48.8(2) . . ?
C5 U1 C3 49.4(2) . . ?
Mo2 Mo1 U1 69.172(14) . . ?
Mo3 Mo1 U1 66.046(14) . . ?
Mo3 Mo1 Mo2 62.293(16) . . ?
S1 Mo1 U1 48.46(4) . . ?
S1 Mo1 Mo2 104.75(4) . . ?
S1 Mo1 Mo3 57.22(4) . . ?
S3 Mo1 U1 50.20(4) . . ?
S3 Mo1 Mo2 52.16(4) . . ?
S3 Mo1 Mo3 98.47(4) . . ?
S3 Mo1 S1 97.93(5) . . ?
S3 Mo1 C11 85.06(18) . . ?
S4 Mo1 U1 109.13(4) . . ?
S4 Mo1 Mo2 51.10(4) . . ?
S4 Mo1 Mo3 55.21(4) . . ?
S4 Mo1 S1 111.35(5) . . ?
S4 Mo1 S3 102.14(5) . . ?
S4 Mo1 C11 120.5(2) . . ?
S4 Mo1 C12 143.04(19) . . ?
S4 Mo1 C13 115.91(18) . . ?
S4 Mo1 C14 85.92(18) . . ?
S4 Mo1 C15 88.4(2) . . ?
C11 Mo1 U1 119.1(2) . . ?
C11 Mo1 Mo2 117.97(18) . . ?
C11 Mo1 Mo3 174.8(2) . . ?
C11 Mo1 S1 126.2(2) . . ?
C12 Mo1 U1 107.83(18) . . ?
C12 Mo1 Mo2 148.79(17) . . ?
C12 Mo1 Mo3 146.84(18) . . ?
C12 Mo1 S1 93.48(19) . . ?
C12 Mo1 S3 100.94(17) . . ?
C12 Mo1 C11 34.5(3) . . ?
C12 Mo1 C15 57.9(3) . . ?
C13 Mo1 U1 126.74(19) . . ?
C13 Mo1 Mo2 164.08(19) . . ?
C13 Mo1 Mo3 120.60(17) . . ?
C13 Mo1 S1 88.32(19) . . ?
C13 Mo1 S3 136.08(17) . . ?
C13 Mo1 C11 57.6(2) . . ?
C13 Mo1 C12 35.1(2) . . ?
C13 Mo1 C14 34.6(3) . . ?
C13 Mo1 C15 57.9(3) . . ?
C14 Mo1 U1 161.20(19) . . ?
C14 Mo1 Mo2 129.52(19) . . ?
C14 Mo1 Mo3 117.84(18) . . ?
C14 Mo1 S1 116.2(2) . . ?
C14 Mo1 S3 139.40(19) . . ?
C14 Mo1 C11 57.6(3) . . ?
C14 Mo1 C12 58.0(2) . . ?
C14 Mo1 C15 35.2(3) . . ?
C15 Mo1 U1 150.9(2) . . ?
C15 Mo1 Mo2 109.01(18) . . ?
C15 Mo1 Mo3 140.5(2) . . ?
C15 Mo1 S1 146.14(18) . . ?
C15 Mo1 S3 104.6(2) . . ?
C15 Mo1 C11 34.4(3) . . ?
Mo3 Mo2 Mo1 54.713(15) . . ?
S2 Mo2 Mo1 94.30(4) . . ?
S2 Mo2 Mo3 53.11(4) . . ?
S2 Mo2 S3 92.98(5) . . ?
S3 Mo2 Mo1 52.65(4) . . ?
S3 Mo2 Mo3 92.93(4) . . ?
S4 Mo2 Mo1 51.43(4) . . ?
S4 Mo2 Mo3 51.82(4) . . ?
S4 Mo2 S2 103.53(5) . . ?
S4 Mo2 S3 102.94(5) . . ?
S4 Mo2 C21 149.3(2) . . ?
S4 Mo2 C22 131.3(2) . . ?
S4 Mo2 C23 97.8(2) . . ?
S4 Mo2 C24 90.5(2) . . ?
S4 Mo2 C25 116.72(19) . . ?
C21 Mo2 Mo1 155.3(2) . . ?
C21 Mo2 Mo3 141.70(18) . . ?
C21 Mo2 S2 91.04(18) . . ?
C21 Mo2 S3 103.1(2) . . ?
C21 Mo2 C22 35.2(3) . . ?
C21 Mo2 C23 58.8(3) . . ?
C21 Mo2 C24 58.9(3) . . ?
C21 Mo2 C25 35.6(3) . . ?
C22 Mo2 Mo1 127.56(18) . . ?
C22 Mo2 Mo3 176.7(2) . . ?
C22 Mo2 S2 123.6(2) . . ?
C22 Mo2 S3 87.4(2) . . ?
C22 Mo2 C24 58.2(3) . . ?
C23 Mo2 Mo1 119.5(2) . . ?
C23 Mo2 Mo3 147.2(2) . . ?
C23 Mo2 S2 146.2(2) . . ?
C23 Mo2 S3 107.6(3) . . ?
C23 Mo2 C22 35.1(3) . . ?
C23 Mo2 C24 34.8(3) . . ?
C24 Mo2 Mo1 136.0(2) . . ?
C24 Mo2 Mo3 122.3(2) . . ?
C24 Mo2 S2 118.4(2) . . ?
C24 Mo2 S3 142.1(2) . . ?
C25 Mo2 Mo1 168.14(19) . . ?
C25 Mo2 Mo3 119.91(18) . . ?
C25 Mo2 S2 88.70(18) . . ?
C25 Mo2 S3 138.73(19) . . ?
C25 Mo2 C22 58.4(3) . . ?
C25 Mo2 C23 58.1(3) . . ?
C25 Mo2 C24 34.9(3) . . ?
Mo1 Mo3 U1 68.865(15) . . ?
Mo1 Mo3 Mo2 62.994(17) . . ?
Mo2 Mo3 U1 70.425(14) . . ?
S1 Mo3 U1 49.63(4) . . ?
S1 Mo3 Mo1 56.60(4) . . ?
S1 Mo3 Mo2 104.84(4) . . ?
S2 Mo3 U1 50.47(4) . . ?
S2 Mo3 Mo1 100.18(4) . . ?
S2 Mo3 Mo2 52.22(4) . . ?
S2 Mo3 S1 99.77(5) . . ?
S2 Mo3 C34 84.64(16) . . ?
S4 Mo3 U1 111.32(4) . . ?
S4 Mo3 Mo1 55.08(4) . . ?
S4 Mo3 Mo2 51.37(4) . . ?
S4 Mo3 S1 110.61(5) . . ?
S4 Mo3 S2 102.24(5) . . ?
S4 Mo3 C31 82.88(18) . . ?
S4 Mo3 C32 107.79(19) . . ?
S4 Mo3 C33 140.69(18) . . ?
S4 Mo3 C34 129.41(17) . . ?
S4 Mo3 C35 94.83(18) . . ?
C31 Mo3 U1 165.59(18) . . ?
C31 Mo3 Mo1 120.72(19) . . ?
C31 Mo3 Mo2 122.83(18) . . ?
C31 Mo3 S1 124.4(2) . . ?
C31 Mo3 S2 130.9(2) . . ?
C31 Mo3 C33 58.4(2) . . ?
C31 Mo3 C34 57.9(2) . . ?
C31 Mo3 C35 35.3(3) . . ?
C32 Mo3 U1 132.33(19) . . ?
C32 Mo3 Mo1 116.48(17) . . ?
C32 Mo3 Mo2 156.83(19) . . ?
C32 Mo3 S1 91.63(19) . . ?
C32 Mo3 S2 141.59(18) . . ?
C32 Mo3 C31 35.3(3) . . ?
C32 Mo3 C33 35.2(2) . . ?
C32 Mo3 C34 57.8(2) . . ?
C32 Mo3 C35 58.6(2) . . ?
C33 Mo3 U1 107.21(17) . . ?
C33 Mo3 Mo1 138.48(16) . . ?
C33 Mo3 Mo2 157.29(16) . . ?
C33 Mo3 S1 88.50(16) . . ?
C33 Mo3 S2 108.06(17) . . ?
C33 Mo3 C34 34.3(2) . . ?
C34 Mo3 U1 111.12(17) . . ?
C34 Mo3 Mo1 172.79(15) . . ?
C34 Mo3 Mo2 124.08(15) . . ?
C34 Mo3 S1 117.50(17) . . ?
C35 Mo3 U1 140.08(19) . . ?
C35 Mo3 Mo1 148.21(18) . . ?
C35 Mo3 Mo2 108.43(17) . . ?
C35 Mo3 S1 146.21(17) . . ?
C35 Mo3 S2 95.93(19) . . ?
C35 Mo3 C33 58.1(2) . . ?
C35 Mo3 C34 34.8(2) . . ?
Mo1 S1 U1 87.72(5) . . ?
Mo1 S1 Mo3 66.18(4) . . ?
Mo3 S1 U1 85.16(5) . . ?
Mo2 S2 U1 93.77(5) . . ?
Mo2 S2 Mo3 74.67(5) . . ?
Mo3 S2 U1 85.51(5) . . ?
Mo1 S3 U1 86.92(5) . . ?
Mo2 S3 U1 92.60(5) . . ?
Mo2 S3 Mo1 75.18(5) . . ?
Mo1 S4 Mo3 69.71(4) . . ?
Mo2 S4 Mo1 77.47(5) . . ?
Mo2 S4 Mo3 76.81(5) . . ?
C2 C1 U1 75.7(4) . . ?
C2 C1 C5 108.7(6) . . ?
C2 C1 C6 124.3(6) . . ?
C5 C1 U1 73.8(4) . . ?
C5 C1 C6 125.9(6) . . ?
C6 C1 U1 126.3(4) . . ?
C1 C2 U1 75.2(4) . . ?
C1 C2 C3 108.7(6) . . ?
C1 C2 C7 125.4(6) . . ?
C3 C2 U1 75.0(4) . . ?
C3 C2 C7 125.7(6) . . ?
C7 C2 U1 120.5(4) . . ?
C2 C3 U1 75.6(4) . . ?
C2 C3 C8 126.5(7) . . ?
C4 C3 U1 73.1(4) . . ?
C4 C3 C2 106.9(6) . . ?
C4 C3 C8 125.6(6) . . ?
C8 C3 U1 125.6(5) . . ?
C3 C4 U1 77.2(4) . . ?
C3 C4 C5 109.1(6) . . ?
C3 C4 C9 124.6(6) . . ?
C5 C4 U1 75.7(4) . . ?
C5 C4 C9 126.0(7) . . ?
C9 C4 U1 119.2(5) . . ?
C1 C5 U1 76.5(4) . . ?
C1 C5 C4 106.6(6) . . ?
C1 C5 C10 128.0(7) . . ?
C4 C5 U1 74.2(4) . . ?
C4 C5 C10 125.4(6) . . ?
C10 C5 U1 116.7(5) . . ?
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 70.5(4) . . ?
C12 C11 C16 127.0(8) . . ?
C15 C11 Mo1 70.7(4) . . ?
C15 C11 C12 107.5(6) . . ?
C15 C11 C16 125.3(8) . . ?
C16 C11 Mo1 127.7(5) . . ?
C11 C12 Mo1 75.0(4) . . ?
C11 C12 C13 107.9(7) . . ?
C11 C12 C17 127.0(7) . . ?
C13 C12 Mo1 71.9(4) . . ?
C13 C12 C17 124.5(7) . . ?
C17 C12 Mo1 126.4(5) . . ?
C12 C13 Mo1 73.0(4) . . ?
C12 C13 C18 124.7(7) . . ?
C14 C13 Mo1 72.8(4) . . ?
C14 C13 C12 108.4(6) . . ?
C14 C13 C18 126.5(7) . . ?
C18 C13 Mo1 125.3(5) . . ?
C13 C14 Mo1 72.7(4) . . ?
C13 C14 C15 108.1(7) . . ?
C13 C14 C19 126.7(7) . . ?
C15 C14 Mo1 73.1(4) . . ?
C15 C14 C19 124.8(8) . . ?
C19 C14 Mo1 126.0(5) . . ?
C11 C15 Mo1 74.9(4) . . ?
C11 C15 C14 108.0(7) . . ?
C11 C15 C20 126.2(9) . . ?
C14 C15 Mo1 71.7(4) . . ?
C14 C15 C20 125.3(9) . . ?
C20 C15 Mo1 125.5(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 73.2(4) . . ?
C22 C21 C25 106.9(7) . . ?
C22 C21 C26 128.5(8) . . ?
C25 C21 Mo2 72.4(4) . . ?
C25 C21 C26 124.1(7) . . ?
C26 C21 Mo2 125.6(5) . . ?
C21 C22 Mo2 71.6(4) . . ?
C21 C22 C23 108.1(7) . . ?
C21 C22 C27 126.4(8) . . ?
C23 C22 Mo2 72.2(4) . . ?
C23 C22 C27 125.4(8) . . ?
C27 C22 Mo2 125.7(5) . . ?
C22 C23 Mo2 72.7(4) . . ?
C22 C23 C28 127.0(10) . . ?
C24 C23 Mo2 73.1(4) . . ?
C24 C23 C22 108.5(7) . . ?
C24 C23 C28 123.5(10) . . ?
C28 C23 Mo2 129.3(5) . . ?
C23 C24 Mo2 72.1(5) . . ?
C23 C24 C29 124.8(9) . . ?
C25 C24 Mo2 71.7(4) . . ?
C25 C24 C23 107.8(7) . . ?
C25 C24 C29 127.2(9) . . ?
C29 C24 Mo2 126.0(5) . . ?
C21 C25 Mo2 72.0(4) . . ?
C21 C25 C30 123.7(7) . . ?
C24 C25 Mo2 73.4(4) . . ?
C24 C25 C21 108.7(7) . . ?
C24 C25 C30 127.2(8) . . ?
C30 C25 Mo2 126.1(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 71.6(4) . . ?
C32 C31 C35 107.6(6) . . ?
C32 C31 C36 126.4(8) . . ?
C35 C31 Mo3 72.5(4) . . ?
C35 C31 C36 125.5(8) . . ?
C36 C31 Mo3 127.9(5) . . ?
C31 C32 Mo3 73.1(4) . . ?
C31 C32 C33 108.3(6) . . ?
C31 C32 C37 126.3(7) . . ?
C33 C32 Mo3 74.1(4) . . ?
C33 C32 C37 125.0(7) . . ?
C37 C32 Mo3 124.9(5) . . ?
C32 C33 Mo3 70.7(4) . . ?
C32 C33 C38 124.0(6) . . ?
C34 C33 Mo3 74.3(4) . . ?
C34 C33 C32 107.9(6) . . ?
C34 C33 C38 127.5(6) . . ?
C38 C33 Mo3 127.4(5) . . ?
C33 C34 Mo3 71.4(4) . . ?
C33 C34 C35 108.1(6) . . ?
C33 C34 C39 127.2(7) . . ?
C35 C34 Mo3 70.4(4) . . ?
C35 C34 C39 124.4(6) . . ?
C39 C34 Mo3 128.4(5) . . ?
C31 C35 Mo3 72.2(4) . . ?
C31 C35 C40 126.1(7) . . ?
C34 C35 Mo3 74.8(4) . . ?
C34 C35 C31 108.0(6) . . ?
C34 C35 C40 125.0(7) . . ?
C40 C35 Mo3 127.5(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 . . ?
I2 U2 Mo4 95.142(15) . . ?
I2 U2 Mo5 113.284(15) . . ?
I2 U2 Mo6 139.967(16) . . ?
Mo4 U2 Mo5 48.491(11) . . ?
Mo4 U2 Mo6 44.915(11) . . ?
Mo6 U2 Mo5 47.018(11) . . ?
S5 U2 I2 110.17(4) . . ?
S5 U2 Mo4 44.99(4) . . ?
S5 U2 Mo5 82.48(4) . . ?
S5 U2 Mo6 43.56(4) . . ?
S5 U2 S6 85.20(5) . . ?
S5 U2 S7 88.56(5) . . ?
S5 U2 C41 105.8(2) . . ?
S5 U2 C42 87.73(19) . . ?
S5 U2 C43 101.08(18) . . ?
S5 U2 C44 131.14(18) . . ?
S5 U2 C45 134.5(2) . . ?
S6 U2 I2 149.42(4) . . ?
S6 U2 Mo4 76.91(3) . . ?
S6 U2 Mo5 40.55(3) . . ?
S6 U2 Mo6 42.52(3) . . ?
S6 U2 C41 125.14(17) . . ?
S6 U2 C42 101.16(18) . . ?
S6 U2 C43 76.13(16) . . ?
S6 U2 C44 82.94(18) . . ?
S6 U2 C45 112.4(2) . . ?
S7 U2 I2 74.00(3) . . ?
S7 U2 Mo4 43.73(3) . . ?
S7 U2 Mo5 40.06(3) . . ?
S7 U2 Mo6 75.64(3) . . ?
S7 U2 S6 80.37(4) . . ?
S7 U2 C41 150.90(18) . . ?
S7 U2 C42 175.86(19) . . ?
S7 U2 C43 153.64(16) . . ?
S7 U2 C44 135.09(17) . . ?
S7 U2 C45 134.22(18) . . ?
C41 U2 I2 77.28(17) . . ?
C41 U2 Mo4 145.7(2) . . ?
C41 U2 Mo5 163.91(18) . . ?
C41 U2 Mo6 131.89(18) . . ?
C41 U2 C42 29.7(2) . . ?
C42 U2 I2 105.58(17) . . ?
C42 U2 Mo4 132.67(18) . . ?
C42 U2 Mo5 140.96(17) . . ?
C42 U2 Mo6 102.82(17) . . ?
C43 U2 I2 123.66(16) . . ?
C43 U2 Mo4 138.01(16) . . ?
C43 U2 Mo5 116.41(15) . . ?
C43 U2 Mo6 94.46(16) . . ?
C43 U2 C41 49.1(2) . . ?
C43 U2 C42 29.6(2) . . ?
C44 U2 I2 103.64(18) . . ?
C44 U2 Mo4 159.68(18) . . ?
C44 U2 Mo5 115.15(17) . . ?
C44 U2 Mo6 116.27(18) . . ?
C44 U2 C41 49.0(3) . . ?
C44 U2 C42 49.1(2) . . ?
C44 U2 C43 30.1(2) . . ?
C44 U2 C45 29.8(3) . . ?
C45 U2 I2 76.11(18) . . ?
C45 U2 Mo4 170.57(19) . . ?
C45 U2 Mo5 138.2(2) . . ?
C45 U2 Mo6 143.47(17) . . ?
C45 U2 C41 29.5(3) . . ?
C45 U2 C42 48.8(3) . . ?
C45 U2 C43 49.2(2) . . ?
Mo5 Mo4 U2 69.322(14) . . ?
Mo6 Mo4 U2 69.630(15) . . ?
Mo6 Mo4 Mo5 61.619(16) . . ?
S5 Mo4 U2 49.67(4) . . ?
S5 Mo4 Mo5 103.10(4) . . ?
S5 Mo4 Mo6 56.93(4) . . ?
S7 Mo4 U2 50.38(4) . . ?
S7 Mo4 Mo5 51.39(4) . . ?
S7 Mo4 Mo6 99.69(4) . . ?
S7 Mo4 S5 99.86(6) . . ?
S7 Mo4 C55 82.84(19) . . ?
S8 Mo4 U2 111.29(4) . . ?
S8 Mo4 Mo5 51.03(4) . . ?
S8 Mo4 Mo6 54.91(4) . . ?
S8 Mo4 S5 110.97(5) . . ?
S8 Mo4 S7 100.54(5) . . ?
S8 Mo4 C51 145.1(2) . . ?
S8 Mo4 C52 116.0(2) . . ?
S8 Mo4 C54 92.10(19) . . ?
S8 Mo4 C55 125.37(19) . . ?
C51 Mo4 U2 103.6(2) . . ?
C51 Mo4 Mo5 151.1(2) . . ?
C51 Mo4 Mo6 144.2(2) . . ?
C51 Mo4 S5 91.17(19) . . ?
C51 Mo4 S7 101.8(2) . . ?
C51 Mo4 C55 33.9(3) . . ?
C52 Mo4 U2 126.1(2) . . ?
C52 Mo4 Mo5 164.6(2) . . ?
C52 Mo4 Mo6 120.4(2) . . ?
C52 Mo4 S5 89.2(2) . . ?
C52 Mo4 S7 136.2(2) . . ?
C52 Mo4 C51 34.8(3) . . ?
C52 Mo4 C54 58.5(3) . . ?
C52 Mo4 C55 57.0(3) . . ?
C53 Mo4 U2 160.4(2) . . ?
C53 Mo4 Mo5 130.0(2) . . ?
C53 Mo4 Mo6 119.81(18) . . ?
C53 Mo4 S5 118.6(2) . . ?
C53 Mo4 S7 135.2(2) . . ?
C53 Mo4 S8 87.2(2) . . ?
C53 Mo4 C51 58.2(3) . . ?
C53 Mo4 C52 34.6(3) . . ?
C53 Mo4 C54 36.2(3) . . ?
C53 Mo4 C55 58.1(2) . . ?
C54 Mo4 U2 143.23(19) . . ?
C54 Mo4 Mo5 110.11(17) . . ?
C54 Mo4 Mo6 144.51(19) . . ?
C54 Mo4 S5 146.71(17) . . ?
C54 Mo4 S7 99.02(19) . . ?
C54 Mo4 C51 58.1(3) . . ?
C54 Mo4 C55 34.8(3) . . ?
C55 Mo4 U2 111.87(17) . . ?
C55 Mo4 Mo5 120.8(2) . . ?
C55 Mo4 Mo6 177.40(19) . . ?
C55 Mo4 S5 122.2(2) . . ?
Mo4 Mo5 U2 62.187(13) . . ?
Mo6 Mo5 U2 64.777(13) . . ?
Mo6 Mo5 Mo4 55.026(15) . . ?
S6 Mo5 U2 47.65(4) . . ?
S6 Mo5 Mo4 93.31(4) . . ?
S6 Mo5 Mo6 53.49(4) . . ?
S7 Mo5 U2 46.81(4) . . ?
S7 Mo5 Mo4 52.60(4) . . ?
S7 Mo5 Mo6 95.28(4) . . ?
S7 Mo5 S6 94.15(5) . . ?
S7 Mo5 C62 133.25(19) . . ?
S7 Mo5 C63 142.46(17) . . ?
S7 Mo5 C64 108.65(19) . . ?
S7 Mo5 C65 85.52(18) . . ?
S8 Mo5 U2 105.35(4) . . ?
S8 Mo5 Mo4 51.39(4) . . ?
S8 Mo5 Mo6 51.98(4) . . ?
S8 Mo5 S6 104.59(5) . . ?
S8 Mo5 S7 102.04(5) . . ?
S8 Mo5 C61 151.00(17) . . ?
S8 Mo5 C62 122.75(19) . . ?
S8 Mo5 C63 93.06(18) . . ?
S8 Mo5 C64 95.30(18) . . ?
S8 Mo5 C65 126.24(19) . . ?
C61 Mo5 U2 103.64(17) . . ?
C61 Mo5 Mo4 150.10(19) . . ?
C61 Mo5 Mo6 146.20(18) . . ?
C61 Mo5 S6 94.52(18) . . ?
C61 Mo5 S7 98.03(19) . . ?
C61 Mo5 C62 35.5(3) . . ?
C61 Mo5 C63 58.7(2) . . ?
C61 Mo5 C64 58.2(2) . . ?
C61 Mo5 C65 35.0(2) . . ?
C62 Mo5 U2 121.86(18) . . ?
C62 Mo5 Mo4 174.06(19) . . ?
C62 Mo5 Mo6 121.59(17) . . ?
C62 Mo5 S6 87.40(17) . . ?
C62 Mo5 C63 35.4(3) . . ?
C62 Mo5 C64 58.5(2) . . ?
C62 Mo5 C65 58.6(2) . . ?
C63 Mo5 U2 157.21(19) . . ?
C63 Mo5 Mo4 140.27(19) . . ?
C63 Mo5 Mo6 120.63(17) . . ?
C63 Mo5 S6 115.17(19) . . ?
C63 Mo5 C64 35.0(3) . . ?
C63 Mo5 C65 58.3(2) . . ?
C64 Mo5 U2 150.35(19) . . ?
C64 Mo5 Mo4 120.64(17) . . ?
C64 Mo5 Mo6 143.55(19) . . ?
C64 Mo5 S6 145.88(18) . . ?
C64 Mo5 C65 34.7(3) . . ?
C65 Mo5 U2 116.85(19) . . ?
C65 Mo5 Mo4 124.63(18) . . ?
C65 Mo5 Mo6 178.16(19) . . ?
C65 Mo5 S6 128.14(19) . . ?
Mo4 Mo6 U2 65.455(14) . . ?
Mo4 Mo6 Mo5 63.355(17) . . ?
Mo5 Mo6 U2 68.205(13) . . ?
S5 Mo6 U2 47.89(4) . . ?
S5 Mo6 Mo4 56.79(4) . . ?
S5 Mo6 Mo5 104.32(4) . . ?
S6 Mo6 U2 49.34(4) . . ?
S6 Mo6 Mo4 99.00(4) . . ?
S6 Mo6 Mo5 52.52(4) . . ?
S6 Mo6 S5 96.16(6) . . ?
S6 Mo6 C75 86.56(17) . . ?
S8 Mo6 U2 108.06(4) . . ?
S8 Mo6 Mo4 55.09(4) . . ?
S8 Mo6 Mo5 51.78(4) . . ?
S8 Mo6 S5 111.01(5) . . ?
S8 Mo6 S6 103.44(5) . . ?
S8 Mo6 C71 140.69(16) . . ?
S8 Mo6 C72 109.97(16) . . ?
S8 Mo6 C73 82.56(16) . . ?
S8 Mo6 C74 91.14(17) . . ?
S8 Mo6 C75 124.69(18) . . ?
C71 Mo6 U2 110.87(16) . . ?
C71 Mo6 Mo4 141.76(16) . . ?
C71 Mo6 Mo5 153.75(17) . . ?
C71 Mo6 S5 91.48(16) . . ?
C71 Mo6 S6 105.74(17) . . ?
C71 Mo6 C75 34.1(2) . . ?
C72 Mo6 U2 131.86(16) . . ?
C72 Mo6 Mo4 116.85(16) . . ?
C72 Mo6 Mo5 159.42(16) . . ?
C72 Mo6 S5 90.84(16) . . ?
C72 Mo6 S6 140.66(16) . . ?
C72 Mo6 C71 35.2(2) . . ?
C72 Mo6 C73 35.1(2) . . ?
C72 Mo6 C74 58.3(2) . . ?
C72 Mo6 C75 57.5(2) . . ?
C73 Mo6 U2 166.98(16) . . ?
C73 Mo6 Mo4 117.88(17) . . ?
C73 Mo6 Mo5 124.80(16) . . ?
C73 Mo6 S5 121.86(17) . . ?
C73 Mo6 S6 136.90(18) . . ?
C73 Mo6 C71 58.1(2) . . ?
C73 Mo6 C74 35.1(2) . . ?
C73 Mo6 C75 57.4(2) . . ?
C74 Mo6 U2 147.71(17) . . ?
C74 Mo6 Mo4 143.76(17) . . ?
C74 Mo6 Mo5 108.27(16) . . ?
C74 Mo6 S5 147.34(16) . . ?
C74 Mo6 S6 101.81(17) . . ?
C74 Mo6 C71 57.5(2) . . ?
C74 Mo6 C75 34.2(2) . . ?
C75 Mo6 U2 118.32(17) . . ?
C75 Mo6 Mo4 174.35(17) . . ?
C75 Mo6 Mo5 121.51(16) . . ?
C75 Mo6 S5 121.92(17) . . ?
Mo4 S5 U2 85.35(5) . . ?
Mo4 S5 Mo6 66.29(4) . . ?
Mo6 S5 U2 88.55(5) . . ?
Mo5 S6 U2 91.79(5) . . ?
Mo5 S6 Mo6 73.99(4) . . ?
Mo6 S6 U2 88.14(5) . . ?
Mo4 S7 U2 85.88(5) . . ?
Mo5 S7 U2 93.13(5) . . ?
Mo5 S7 Mo4 76.02(5) . . ?
Mo5 S8 Mo4 77.58(4) . . ?
Mo5 S8 Mo6 76.25(4) . . ?
Mo6 S8 Mo4 70.00(4) . . ?
C42 C41 U2 76.0(4) . . ?
C42 C41 C46 122.2(9) . . ?
C45 C41 U2 74.8(4) . . ?
C45 C41 C42 108.1(7) . . ?
C45 C41 C46 129.4(9) . . ?
C46 C41 U2 119.3(6) . . ?
C41 C42 U2 74.3(4) . . ?
C41 C42 C47 124.7(8) . . ?
C43 C42 U2 74.4(4) . . ?
C43 C42 C41 108.0(8) . . ?
C43 C42 C47 126.9(8) . . ?
C47 C42 U2 122.8(6) . . ?
C42 C43 U2 76.0(4) . . ?
C42 C43 C44 107.3(7) . . ?
C42 C43 C48 127.4(8) . . ?
C44 C43 U2 73.7(4) . . ?
C44 C43 C48 124.4(8) . . ?
C48 C43 U2 124.8(5) . . ?
C43 C44 U2 76.2(4) . . ?
C43 C44 C49 126.5(8) . . ?
C45 C44 U2 76.0(4) . . ?
C45 C44 C43 108.3(7) . . ?
C45 C44 C49 125.1(9) . . ?
C49 C44 U2 117.2(5) . . ?
C41 C45 U2 75.6(4) . . ?
C41 C45 C44 108.3(7) . . ?
C41 C45 C50 126.5(9) . . ?
C44 C45 U2 74.2(4) . . ?
C44 C45 C50 124.8(10) . . ?
C50 C45 U2 122.1(6) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 Mo4 72.0(4) . . ?
C52 C51 C56 124.8(9) . . ?
C55 C51 Mo4 74.1(4) . . ?
C55 C51 C52 107.9(7) . . ?
C55 C51 C56 126.7(9) . . ?
C56 C51 Mo4 126.6(6) . . ?
C51 C52 Mo4 73.2(4) . . ?
C51 C52 C57 124.7(9) . . ?
C53 C52 Mo4 72.1(4) . . ?
C53 C52 C51 109.2(7) . . ?
C53 C52 C57 125.9(9) . . ?
C57 C52 Mo4 124.8(6) . . ?
C52 C53 Mo4 73.3(4) . . ?
C52 C53 C54 107.4(7) . . ?
C52 C53 C58 126.7(8) . . ?
C54 C53 Mo4 72.8(4) . . ?
C54 C53 C58 125.2(8) . . ?
C58 C53 Mo4 126.7(5) . . ?
C53 C54 Mo4 71.0(4) . . ?
C53 C54 C59 125.6(8) . . ?
C55 C54 Mo4 73.9(4) . . ?
C55 C54 C53 105.7(6) . . ?
C55 C54 C59 128.4(8) . . ?
C59 C54 Mo4 124.9(5) . . ?
C51 C55 Mo4 72.0(4) . . ?
C51 C55 C54 109.7(7) . . ?
C51 C55 C60 125.2(8) . . ?
C54 C55 Mo4 71.3(4) . . ?
C54 C55 C60 125.0(8) . . ?
C60 C55 Mo4 126.8(5) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Mo5 73.1(4) . . ?
C62 C61 C66 126.5(7) . . ?
C65 C61 Mo5 74.0(4) . . ?
C65 C61 C62 108.7(6) . . ?
C65 C61 C66 124.6(7) . . ?
C66 C61 Mo5 122.9(5) . . ?
C61 C62 Mo5 71.4(4) . . ?
C61 C62 C63 107.0(6) . . ?
C61 C62 C67 125.1(7) . . ?
C63 C62 Mo5 72.3(4) . . ?
C63 C62 C67 127.8(7) . . ?
C67 C62 Mo5 125.5(5) . . ?
C62 C63 Mo5 72.3(4) . . ?
C62 C63 C68 127.2(7) . . ?
C64 C63 Mo5 72.7(4) . . ?
C64 C63 C62 107.8(6) . . ?
C64 C63 C68 124.5(8) . . ?
C68 C63 Mo5 126.7(5) . . ?
C63 C64 Mo5 72.2(4) . . ?
C63 C64 C69 123.7(8) . . ?
C65 C64 Mo5 73.1(4) . . ?
C65 C64 C63 108.8(6) . . ?
C65 C64 C69 126.9(8) . . ?
C69 C64 Mo5 127.5(5) . . ?
C61 C65 Mo5 70.9(4) . . ?
C61 C65 C70 126.3(8) . . ?
C64 C65 Mo5 72.2(4) . . ?
C64 C65 C61 107.6(6) . . ?
C64 C65 C70 125.8(7) . . ?
C70 C65 Mo5 126.6(5) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 Mo6 70.7(3) . . ?
C72 C71 C76 123.2(6) . . ?
C75 C71 Mo6 74.9(4) . . ?
C75 C71 C72 108.0(6) . . ?
C75 C71 C76 127.7(6) . . ?
C76 C71 Mo6 129.3(5) . . ?
C71 C72 Mo6 74.1(4) . . ?
C71 C72 C77 123.7(6) . . ?
C73 C72 Mo6 72.8(3) . . ?
C73 C72 C71 107.8(6) . . ?
C73 C72 C77 128.1(6) . . ?
C77 C72 Mo6 124.6(4) . . ?
C72 C73 Mo6 72.1(3) . . ?
C72 C73 C74 107.7(6) . . ?
C72 C73 C78 125.8(6) . . ?
C74 C73 Mo6 73.0(4) . . ?
C74 C73 C78 125.8(6) . . ?
C78 C73 Mo6 128.0(4) . . ?
C73 C74 Mo6 71.9(4) . . ?
C73 C74 C79 125.7(6) . . ?
C75 C74 Mo6 75.6(4) . . ?
C75 C74 C73 108.5(6) . . ?
C75 C74 C79 124.6(7) . . ?
C79 C74 Mo6 128.5(5) . . ?
C71 C75 Mo6 71.0(4) . . ?
C71 C75 C74 107.9(6) . . ?
C71 C75 C80 127.4(7) . . ?
C74 C75 Mo6 70.1(4) . . ?
C74 C75 C80 124.3(7) . . ?
C80 C75 Mo6 130.0(5) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75 C80 H80A 109.5 . . ?
C75 C80 H80B 109.5 . . ?
C75 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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 -68.1(4) . . . . ?
U1 C1 C2 C7 117.2(6) . . . . ?
U1 C1 C5 C4 68.7(4) . . . . ?
U1 C1 C5 C10 -113.6(7) . . . . ?
U1 C2 C3 C4 -67.0(4) . . . . ?
U1 C2 C3 C8 124.0(7) . . . . ?
U1 C3 C4 C5 -69.7(5) . . . . ?
U1 C3 C4 C9 116.8(7) . . . . ?
U1 C4 C5 C1 -70.3(4) . . . . ?
U1 C4 C5 C10 111.9(7) . . . . ?
Mo1 C11 C12 C13 -64.9(4) . . . . ?
Mo1 C11 C12 C17 124.5(7) . . . . ?
Mo1 C11 C15 C14 64.6(5) . . . . ?
Mo1 C11 C15 C20 -123.3(7) . . . . ?
Mo1 C12 C13 C14 -64.6(5) . . . . ?
Mo1 C12 C13 C18 121.5(7) . . . . ?
Mo1 C13 C14 C15 -65.0(5) . . . . ?
Mo1 C13 C14 C19 122.4(7) . . . . ?
Mo1 C14 C15 C11 -66.7(5) . . . . ?
Mo1 C14 C15 C20 121.1(7) . . . . ?
Mo2 C21 C22 C23 -63.4(5) . . . . ?
Mo2 C21 C22 C27 121.2(7) . . . . ?
Mo2 C21 C25 C24 64.7(5) . . . . ?
Mo2 C21 C25 C30 -121.9(6) . . . . ?
Mo2 C22 C23 C24 -64.8(5) . . . . ?
Mo2 C22 C23 C28 126.5(8) . . . . ?
Mo2 C23 C24 C25 -63.3(5) . . . . ?
Mo2 C23 C24 C29 121.8(7) . . . . ?
Mo2 C24 C25 C21 -63.8(4) . . . . ?
Mo2 C24 C25 C30 123.1(7) . . . . ?
Mo3 C31 C32 C33 -66.3(4) . . . . ?
Mo3 C31 C32 C37 121.3(7) . . . . ?
Mo3 C31 C35 C34 66.9(4) . . . . ?
Mo3 C31 C35 C40 -123.8(7) . . . . ?
Mo3 C32 C33 C34 -65.4(4) . . . . ?
Mo3 C32 C33 C38 122.6(6) . . . . ?
Mo3 C33 C34 C35 -61.2(4) . . . . ?
Mo3 C33 C34 C39 124.6(7) . . . . ?
Mo3 C34 C35 C31 -65.1(4) . . . . ?
Mo3 C34 C35 C40 125.4(7) . . . . ?
C1 C2 C3 U1 68.3(4) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C1 C2 C3 C8 -167.7(7) . . . . ?
C2 C1 C5 U1 -68.2(4) . . . . ?
C2 C1 C5 C4 0.5(7) . . . . ?
C2 C1 C5 C10 178.2(7) . . . . ?
C2 C3 C4 U1 68.7(4) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C2 C3 C4 C9 -174.6(6) . . . . ?
C3 C4 C5 U1 70.7(5) . . . . ?
C3 C4 C5 C1 0.3(7) . . . . ?
C3 C4 C5 C10 -177.4(6) . . . . ?
C5 C1 C2 U1 67.0(4) . . . . ?
C5 C1 C2 C3 -1.1(7) . . . . ?
C5 C1 C2 C7 -175.8(6) . . . . ?
C6 C1 C2 U1 -124.4(6) . . . . ?
C6 C1 C2 C3 167.5(6) . . . . ?
C6 C1 C2 C7 -7.2(10) . . . . ?
C6 C1 C5 U1 123.3(6) . . . . ?
C6 C1 C5 C4 -167.9(6) . . . . ?
C6 C1 C5 C10 9.8(11) . . . . ?
C7 C2 C3 U1 -117.0(6) . . . . ?
C7 C2 C3 C4 176.0(6) . . . . ?
C7 C2 C3 C8 6.9(11) . . . . ?
C8 C3 C4 U1 -122.1(7) . . . . ?
C8 C3 C4 C5 168.2(6) . . . . ?
C8 C3 C4 C9 -5.4(11) . . . . ?
C9 C4 C5 U1 -115.9(7) . . . . ?
C9 C4 C5 C1 173.8(6) . . . . ?
C9 C4 C5 C10 -4.0(11) . . . . ?
C11 C12 C13 Mo1 66.9(5) . . . . ?
C11 C12 C13 C14 2.3(7) . . . . ?
C11 C12 C13 C18 -171.6(6) . . . . ?
C12 C11 C15 Mo1 -61.2(5) . . . . ?
C12 C11 C15 C14 3.3(8) . . . . ?
C12 C11 C15 C20 175.5(7) . . . . ?
C12 C13 C14 Mo1 64.7(5) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C12 C13 C14 C19 -172.8(7) . . . . ?
C13 C14 C15 Mo1 64.8(5) . . . . ?
C13 C14 C15 C11 -1.9(8) . . . . ?
C13 C14 C15 C20 -174.2(7) . . . . ?
C15 C11 C12 Mo1 61.4(5) . . . . ?
C15 C11 C12 C13 -3.5(7) . . . . ?
C15 C11 C12 C17 -174.1(7) . . . . ?
C16 C11 C12 Mo1 -123.0(7) . . . . ?
C16 C11 C12 C13 172.1(7) . . . . ?
C16 C11 C12 C17 1.5(11) . . . . ?
C16 C11 C15 Mo1 123.1(7) . . . . ?
C16 C11 C15 C14 -172.4(7) . . . . ?
C16 C11 C15 C20 -0.2(12) . . . . ?
C17 C12 C13 Mo1 -122.1(7) . . . . ?
C17 C12 C13 C14 173.3(6) . . . . ?
C17 C12 C13 C18 -0.6(11) . . . . ?
C18 C13 C14 Mo1 -121.5(7) . . . . ?
C18 C13 C14 C15 173.5(6) . . . . ?
C18 C13 C14 C19 0.9(12) . . . . ?
C19 C14 C15 Mo1 -122.5(7) . . . . ?
C19 C14 C15 C11 170.8(7) . . . . ?
C19 C14 C15 C20 -1.4(11) . . . . ?
C21 C22 C23 Mo2 63.0(5) . . . . ?
C21 C22 C23 C24 -1.8(8) . . . . ?
C21 C22 C23 C28 -170.5(7) . . . . ?
C22 C21 C25 Mo2 -65.6(4) . . . . ?
C22 C21 C25 C24 -0.8(7) . . . . ?
C22 C21 C25 C30 172.5(6) . . . . ?
C22 C23 C24 Mo2 64.5(5) . . . . ?
C22 C23 C24 C25 1.3(8) . . . . ?
C22 C23 C24 C29 -173.6(7) . . . . ?
C23 C24 C25 Mo2 63.5(5) . . . . ?
C23 C24 C25 C21 -0.3(8) . . . . ?
C23 C24 C25 C30 -173.3(7) . . . . ?
C25 C21 C22 Mo2 65.0(4) . . . . ?
C25 C21 C22 C23 1.6(7) . . . . ?
C25 C21 C22 C27 -173.8(7) . . . . ?
C26 C21 C22 Mo2 -122.5(7) . . . . ?
C26 C21 C22 C23 174.1(7) . . . . ?
C26 C21 C22 C27 -1.3(12) . . . . ?
C26 C21 C25 Mo2 121.6(7) . . . . ?
C26 C21 C25 C24 -173.7(6) . . . . ?
C26 C21 C25 C30 -0.3(10) . . . . ?
C27 C22 C23 Mo2 -121.6(7) . . . . ?
C27 C22 C23 C24 173.6(7) . . . . ?
C27 C22 C23 C28 4.9(12) . . . . ?
C28 C23 C24 Mo2 -126.3(7) . . . . ?
C28 C23 C24 C25 170.4(7) . . . . ?
C28 C23 C24 C29 -4.5(12) . . . . ?
C29 C24 C25 Mo2 -121.8(8) . . . . ?
C29 C24 C25 C21 174.5(7) . . . . ?
C29 C24 C25 C30 1.4(12) . . . . ?
C31 C32 C33 Mo3 65.6(4) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C31 C32 C33 C38 -171.7(6) . . . . ?
C32 C31 C35 Mo3 -63.5(4) . . . . ?
C32 C31 C35 C34 3.4(7) . . . . ?
C32 C31 C35 C40 172.7(6) . . . . ?
C32 C33 C34 Mo3 63.1(4) . . . . ?
C32 C33 C34 C35 1.9(7) . . . . ?
C32 C33 C34 C39 -172.4(6) . . . . ?
C33 C34 C35 Mo3 61.8(4) . . . . ?
C33 C34 C35 C31 -3.3(7) . . . . ?
C33 C34 C35 C40 -172.7(6) . . . . ?
C35 C31 C32 Mo3 64.1(4) . . . . ?
C35 C31 C32 C33 -2.2(7) . . . . ?
C35 C31 C32 C37 -174.6(6) . . . . ?
C36 C31 C32 Mo3 -124.1(7) . . . . ?
C36 C31 C32 C33 169.6(7) . . . . ?
C36 C31 C32 C37 -2.8(11) . . . . ?
C36 C31 C35 Mo3 124.6(7) . . . . ?
C36 C31 C35 C34 -168.6(7) . . . . ?
C36 C31 C35 C40 0.8(11) . . . . ?
C37 C32 C33 Mo3 -121.8(7) . . . . ?
C37 C32 C33 C34 172.7(6) . . . . ?
C37 C32 C33 C38 0.8(10) . . . . ?
C38 C33 C34 Mo3 -125.4(7) . . . . ?
C38 C33 C34 C35 173.5(6) . . . . ?
C38 C33 C34 C39 -0.8(11) . . . . ?
C39 C34 C35 Mo3 -123.7(6) . . . . ?
C39 C34 C35 C31 171.2(6) . . . . ?
C39 C34 C35 C40 1.7(10) . . . . ?
U2 C41 C42 C43 -67.3(5) . . . . ?
U2 C41 C42 C47 119.4(8) . . . . ?
U2 C41 C45 C44 67.6(5) . . . . ?
U2 C41 C45 C50 -119.5(8) . . . . ?
U2 C42 C43 C44 -67.6(5) . . . . ?
U2 C42 C43 C48 123.4(8) . . . . ?
U2 C43 C44 C45 -70.0(5) . . . . ?
U2 C43 C44 C49 113.8(8) . . . . ?
U2 C44 C45 C41 -68.6(5) . . . . ?
U2 C44 C45 C50 118.4(8) . . . . ?
Mo4 C51 C52 C53 63.6(5) . . . . ?
Mo4 C51 C52 C57 -121.1(8) . . . . ?
Mo4 C51 C55 C54 -61.7(5) . . . . ?
Mo4 C51 C55 C60 122.7(7) . . . . ?
Mo4 C52 C53 C54 65.2(5) . . . . ?
Mo4 C52 C53 C58 -123.7(8) . . . . ?
Mo4 C53 C54 C55 66.3(4) . . . . ?
Mo4 C53 C54 C59 -119.8(7) . . . . ?
Mo4 C54 C55 C51 62.1(5) . . . . ?
Mo4 C54 C55 C60 -122.3(7) . . . . ?
Mo5 C61 C62 C63 -64.0(4) . . . . ?
Mo5 C61 C62 C67 120.8(6) . . . . ?
Mo5 C61 C65 C64 63.3(5) . . . . ?
Mo5 C61 C65 C70 -121.9(7) . . . . ?
Mo5 C62 C63 C64 -64.5(4) . . . . ?
Mo5 C62 C63 C68 123.1(7) . . . . ?
Mo5 C63 C64 C65 -64.5(5) . . . . ?
Mo5 C63 C64 C69 123.7(7) . . . . ?
Mo5 C64 C65 C61 -62.5(4) . . . . ?
Mo5 C64 C65 C70 122.7(7) . . . . ?
Mo6 C71 C72 C73 -65.5(4) . . . . ?
Mo6 C71 C72 C77 121.3(6) . . . . ?
Mo6 C71 C75 C74 60.7(4) . . . . ?
Mo6 C71 C75 C80 -126.3(7) . . . . ?
Mo6 C72 C73 C74 -64.8(4) . . . . ?
Mo6 C72 C73 C78 124.4(6) . . . . ?
Mo6 C73 C74 C75 -67.4(5) . . . . ?
Mo6 C73 C74 C79 124.8(7) . . . . ?
Mo6 C74 C75 C71 -61.3(4) . . . . ?
Mo6 C74 C75 C80 125.5(7) . . . . ?
C41 C42 C43 U2 67.3(5) . . . . ?
C41 C42 C43 C44 -0.3(8) . . . . ?
C41 C42 C43 C48 -169.3(7) . . . . ?
C42 C41 C45 U2 -69.3(5) . . . . ?
C42 C41 C45 C44 -1.7(8) . . . . ?
C42 C41 C45 C50 171.2(8) . . . . ?
C42 C43 C44 U2 69.2(5) . . . . ?
C42 C43 C44 C45 -0.7(8) . . . . ?
C42 C43 C44 C49 -177.0(7) . . . . ?
C43 C44 C45 U2 70.1(5) . . . . ?
C43 C44 C45 C41 1.5(8) . . . . ?
C43 C44 C45 C50 -171.5(7) . . . . ?
C45 C41 C42 U2 68.6(5) . . . . ?
C45 C41 C42 C43 1.2(8) . . . . ?
C45 C41 C42 C47 -172.1(8) . . . . ?
C46 C41 C42 U2 -116.0(8) . . . . ?
C46 C41 C42 C43 176.6(7) . . . . ?
C46 C41 C42 C47 3.3(12) . . . . ?
C46 C41 C45 U2 115.7(8) . . . . ?
C46 C41 C45 C44 -176.6(8) . . . . ?
C46 C41 C45 C50 -3.8(14) . . . . ?
C47 C42 C43 U2 -119.6(8) . . . . ?
C47 C42 C43 C44 172.8(8) . . . . ?
C47 C42 C43 C48 3.8(13) . . . . ?
C48 C43 C44 U2 -121.4(7) . . . . ?
C48 C43 C44 C45 168.7(7) . . . . ?
C48 C43 C44 C49 -7.5(12) . . . . ?
C49 C44 C45 U2 -113.6(7) . . . . ?
C49 C44 C45 C41 177.8(7) . . . . ?
C49 C44 C45 C50 4.8(12) . . . . ?
C51 C52 C53 Mo4 -64.3(5) . . . . ?
C51 C52 C53 C54 1.0(8) . . . . ?
C51 C52 C53 C58 172.0(7) . . . . ?
C52 C51 C55 Mo4 64.6(5) . . . . ?
C52 C51 C55 C54 2.9(8) . . . . ?
C52 C51 C55 C60 -172.7(7) . . . . ?
C52 C53 C54 Mo4 -65.6(5) . . . . ?
C52 C53 C54 C55 0.8(8) . . . . ?
C52 C53 C54 C59 174.6(7) . . . . ?
C53 C54 C55 Mo4 -64.4(4) . . . . ?
C53 C54 C55 C51 -2.3(8) . . . . ?
C53 C54 C55 C60 173.3(7) . . . . ?
C55 C51 C52 Mo4 -66.0(5) . . . . ?
C55 C51 C52 C53 -2.4(8) . . . . ?
C55 C51 C52 C57 173.0(7) . . . . ?
C56 C51 C52 Mo4 122.5(8) . . . . ?
C56 C51 C52 C53 -173.9(7) . . . . ?
C56 C51 C52 C57 1.4(12) . . . . ?
C56 C51 C55 Mo4 -124.1(8) . . . . ?
C56 C51 C55 C54 174.2(7) . . . . ?
C56 C51 C55 C60 -1.4(13) . . . . ?
C57 C52 C53 Mo4 120.4(8) . . . . ?
C57 C52 C53 C54 -174.3(7) . . . . ?
C57 C52 C53 C58 -3.3(13) . . . . ?
C58 C53 C54 Mo4 123.2(7) . . . . ?
C58 C53 C54 C55 -170.4(7) . . . . ?
C58 C53 C54 C59 3.4(11) . . . . ?
C59 C54 C55 Mo4 122.0(7) . . . . ?
C59 C54 C55 C51 -175.9(7) . . . . ?
C59 C54 C55 C60 -0.3(12) . . . . ?
C61 C62 C63 Mo5 63.5(4) . . . . ?
C61 C62 C63 C64 -1.1(7) . . . . ?
C61 C62 C63 C68 -173.4(7) . . . . ?
C62 C61 C65 Mo5 -65.4(4) . . . . ?
C62 C61 C65 C64 -2.1(7) . . . . ?
C62 C61 C65 C70 172.7(6) . . . . ?
C62 C63 C64 Mo5 64.3(4) . . . . ?
C62 C63 C64 C65 -0.2(7) . . . . ?
C62 C63 C64 C69 -172.1(6) . . . . ?
C63 C64 C65 Mo5 63.9(5) . . . . ?
C63 C64 C65 C61 1.4(7) . . . . ?
C63 C64 C65 C70 -173.4(7) . . . . ?
C65 C61 C62 Mo5 66.0(5) . . . . ?
C65 C61 C62 C63 1.9(7) . . . . ?
C65 C61 C62 C67 -173.2(6) . . . . ?
C66 C61 C62 Mo5 -118.8(7) . . . . ?
C66 C61 C62 C63 177.2(6) . . . . ?
C66 C61 C62 C67 2.0(11) . . . . ?
C66 C61 C65 Mo5 119.3(7) . . . . ?
C66 C61 C65 C64 -177.4(6) . . . . ?
C66 C61 C65 C70 -2.6(11) . . . . ?
C67 C62 C63 Mo5 -121.5(7) . . . . ?
C67 C62 C63 C64 173.9(6) . . . . ?
C67 C62 C63 C68 1.6(11) . . . . ?
C68 C63 C64 Mo5 -123.1(7) . . . . ?
C68 C63 C64 C65 172.4(6) . . . . ?
C68 C63 C64 C69 0.5(11) . . . . ?
C69 C64 C65 Mo5 -124.5(7) . . . . ?
C69 C64 C65 C61 173.0(7) . . . . ?
C69 C64 C65 C70 -1.9(11) . . . . ?
C71 C72 C73 Mo6 66.3(4) . . . . ?
C71 C72 C73 C74 1.5(7) . . . . ?
C71 C72 C73 C78 -169.2(6) . . . . ?
C72 C71 C75 Mo6 -63.4(4) . . . . ?
C72 C71 C75 C74 -2.7(7) . . . . ?
C72 C71 C75 C80 170.2(6) . . . . ?
C72 C73 C74 Mo6 64.2(4) . . . . ?
C72 C73 C74 C75 -3.2(7) . . . . ?
C72 C73 C74 C79 -171.0(6) . . . . ?
C73 C74 C75 Mo6 64.9(4) . . . . ?
C73 C74 C75 C71 3.7(7) . . . . ?
C73 C74 C75 C80 -169.6(6) . . . . ?
C75 C71 C72 Mo6 66.2(4) . . . . ?
C75 C71 C72 C73 0.8(7) . . . . ?
C75 C71 C72 C77 -172.5(6) . . . . ?
C76 C71 C72 Mo6 -124.9(6) . . . . ?
C76 C71 C72 C73 169.6(6) . . . . ?
C76 C71 C72 C77 -3.7(10) . . . . ?
C76 C71 C75 Mo6 128.4(7) . . . . ?
C76 C71 C75 C74 -170.9(6) . . . . ?
C76 C71 C75 C80 2.0(11) . . . . ?
C77 C72 C73 Mo6 -120.8(6) . . . . ?
C77 C72 C73 C74 174.4(6) . . . . ?
C77 C72 C73 C78 3.7(10) . . . . ?
C78 C73 C74 Mo6 -125.1(6) . . . . ?
C78 C73 C74 C75 167.5(6) . . . . ?
C78 C73 C74 C79 -0.3(10) . . . . ?
C79 C74 C75 Mo6 -127.1(7) . . . . ?
C79 C74 C75 C71 171.6(6) . . . . ?
C79 C74 C75 C80 -1.6(11) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.000 0.000 360 119 ' '
2 0.000 0.000 0.500 218 67 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id matkp08
_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 5.681
_oxdiff_exptl_absorpt_empirical_full_min 0.449
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5948(5)
2 0.4052(5)

