#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:08:37 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289342 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132419.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132419
loop_
_publ_author_name
'Patra, Kamaless'
'Brennessel, William W.'
'Matson, Ellen M.'
_publ_section_title
;
 Molybdenum sulphide clusters as redox-active supports for low-valent
 uranium.
;
_journal_issue                   5
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              530
_journal_page_last               533
_journal_paper_doi               10.1039/d3cc05561b
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration ad
_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
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-05-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-11-08 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.01510(10)
_cell_length_b                   20.26860(10)
_cell_length_c                   24.6766(2)
_cell_measurement_reflns_used    37491
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.3830
_cell_measurement_theta_min      3.5760
_cell_volume                     5509.31(7)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.771
_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
_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_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_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0379
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05561b2.cif
_cod_data_source_block           matkp10
_cod_depositor_comments
'Adding full bibliography for 7132418--7132420.cif.'
_cod_database_code               7132419
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.691
_shelx_estimated_absorpt_t_min   0.370
_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)
;
_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
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'
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 . . .
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'
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_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_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 . . . . ?
