#------------------------------------------------------------------------------
#$Date: 2023-08-30 01:52:39 +0300 (Wed, 30 Aug 2023) $
#$Revision: 285897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713811.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_7713811
loop_
_publ_author_name
'Li, Tongyu'
'Wang, Dongwei'
'Heng, Yi'
'Hou, Guohua'
'Zi, Guofu'
'Walter, Marc D.'
_publ_section_title
;
 Reactivity of a Lewis base supported uranium terminal imido metallocene
 towards small molecules
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02165C
_journal_year                    2023
_chemical_formula_moiety         'C49 H80 N4 S Si6 U, C6 H14'
_chemical_formula_sum            'C55 H94 N4 S Si6 U'
_chemical_formula_weight         1249.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-29 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.102(2)
_cell_angle_beta                 90.987(2)
_cell_angle_gamma                111.065(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1303(3)
_cell_length_b                   12.8239(3)
_cell_length_c                   21.7214(4)
_cell_measurement_reflns_used    22819
_cell_measurement_temperature    99.8(4)
_cell_measurement_theta_max      76.0620
_cell_measurement_theta_min      3.6940
_cell_volume                     3129.66(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 143.00   0.50    0.11    --  104.75  77.00-180.00  122
  2  ω    146.00 172.00   0.50    0.11    --  104.75  77.00-180.00   52
  3  ω    110.00 142.00   0.50    0.11    --  104.75  45.00-180.00   64
  4  ω    119.00 178.00   0.50    0.11    --  104.75  30.00 -60.00  118
  5  ω     27.00 115.00   0.50    0.08    --   46.95  77.00 -90.00  176
  6  ω    -23.00  21.00   0.50    0.08    --  -46.95  19.00 -30.00   88
  7  ω    -66.00 -39.00   0.50    0.11    -- -102.00  61.00 -90.00   54
  8  ω   -100.00 -29.00   0.50    0.11    -- -102.00  77.00 -30.00  142
  9  ω    -98.00 -29.00   0.50    0.11    -- -102.00  77.00 150.00  138
 10  ω     32.00 106.00   0.50    0.08    --   46.95-154.00  57.00  148
 11  ω     76.00 114.00   0.50    0.11    --  104.75-125.00  90.00   76
 12  ω     87.00 137.00   0.50    0.11    --  104.75-154.00  57.00  100
 13  ω     25.00  87.00   0.50    0.08    --   46.95-120.00-145.00  124
 14  ω     33.00  65.00   0.50    0.11    --  104.75-120.00-145.00   64
 15  ω     69.00 111.00   0.50    0.11    --  104.75-120.00-145.00   84
 16  ω     34.00 107.00   0.50    0.11    --  104.75 -77.00   0.00  146
 17  ω     33.00  68.00   0.50    0.11    --  104.75 -61.00  60.00   70
 18  ω     32.00  73.00   0.50    0.11    --  104.75 -61.00   0.00   82
 19  ω     32.00  71.00   0.50    0.11    --  104.75 -61.00 -30.00   78
 20  ω     34.00  63.00   0.50    0.11    --  104.75 -61.00-120.00   58
 21  ω     33.00  64.00   0.50    0.11    --  104.75 -61.00-150.00   62
 22  ω    -16.00  28.00   0.50    0.08    --   46.95 -19.00 -60.00   88
 23  ω     80.00 119.00   0.50    0.11    --  104.75 120.00 -61.00   78
 24  ω     85.00 168.00   0.50    0.11    --  104.75 125.00 -30.00  166
 25  ω    143.00 178.00   0.50    0.11    --  104.75 125.00   0.00   70
 26  ω     79.00 121.00   0.50    0.11    --  104.75 125.00   0.00   84
 27  ω     83.00 112.00   0.50    0.11    --  104.75 154.00  96.00   58
 28  ω     64.00  90.00   0.50    0.08    --   46.95 154.00  96.00   52
 29  ω   -104.00 -79.00   0.50    0.08    --  -46.95 154.00  96.00   50
 30  ω   -130.00 -31.00   0.50    0.11    -- -102.00 154.00  96.00  198
 31  ω   -101.00 -30.00   0.50    0.11    -- -102.00 125.00  90.00  142
 32  ω    -74.00 -49.00   0.50    0.08    --  -46.95 120.00 -61.00   50
 33  ω   -109.00 -32.00   0.50    0.11    -- -102.00 120.00 -61.00  154
 34  ω   -167.00 -92.00   0.50    0.11    -- -102.00 -30.00 -90.00  150
 35  ω   -112.00 -74.00   0.50    0.08    --  -46.95-125.00 -90.00   76
 36  ω   -117.00 -79.00   0.50    0.08    --  -46.95-125.00 -30.00   76
 37  ω   -114.00 -51.00   0.50    0.08    --  -46.95-154.00  57.00  126
 38  ω   -166.00-100.00   0.50    0.11    -- -102.00 -45.00 120.00  132
 39  ω   -147.00 -93.00   0.50    0.11    -- -102.00 -45.00  60.00  108
 40  ω   -173.00-148.00   0.50    0.11    -- -102.00 -94.00 -30.00   50
 41  ω   -135.00-110.00   0.50    0.11    -- -102.00-120.00-145.00   50
 42  ω   -128.00 -98.00   0.50    0.11    -- -102.00 -94.00 -30.00   60
 43  ω   -110.00 -85.00   0.50    0.11    -- -102.00-154.00  57.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1164130000
_diffrn_orient_matrix_UB_12      0.0160960000
_diffrn_orient_matrix_UB_13      0.0163087000
_diffrn_orient_matrix_UB_21      0.0279591000
_diffrn_orient_matrix_UB_22      -0.0033144000
_diffrn_orient_matrix_UB_23      0.0690566000
_diffrn_orient_matrix_UB_31      0.0652319000
_diffrn_orient_matrix_UB_32      0.1286353000
_diffrn_orient_matrix_UB_33      0.0084249000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43435
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.426
_diffrn_reflns_theta_min         3.721
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.934
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0681P)²+7.3873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11473
_reflns_number_total             12555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02165c2.cif
_cod_data_source_block           compound6
_cod_database_code               7713811
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1N1S1Si1U1
_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   0.467
_shelx_estimated_absorpt_t_min   0.267
_diffrn_oxdiff_digest_frames
;
015887dea9c0aad4a4316e709e761633e804114182b
;
_diffrn_oxdiff_digest_hkl
;
01d43488149d50cee6f1319636089f3f2941bc
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
2.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C30(H30), C31(H31), C33(H33), C34(H34),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
  C47(H47)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C55(H55A,H55B,H55C)
;
_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 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.718
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.76071(2) 0.70671(2) 0.77696(2) 0.02612(8) Uani 1 1 d . . . . .
S1 S 0.70833(12) 0.83049(11) 0.69519(7) 0.0337(3) Uani 1 1 d . . . . .
Si1 Si 0.63716(14) 0.93314(13) 0.87574(8) 0.0311(3) Uani 1 1 d . . . . .
Si2 Si 0.46087(13) 0.61507(13) 0.89782(7) 0.0314(3) Uani 1 1 d . . . . .
Si3 Si 0.94459(14) 0.72030(13) 0.95554(8) 0.0317(3) Uani 1 1 d . . . . .
Si4 Si 1.08204(14) 0.73462(13) 0.67829(8) 0.0342(3) Uani 1 1 d . . . . .
Si5 Si 0.77478(16) 0.60107(14) 0.58595(8) 0.0359(4) Uani 1 1 d . . . . .
Si6 Si 0.77977(15) 0.37752(13) 0.79587(8) 0.0342(3) Uani 1 1 d . . . . .
N1 N 0.8993(4) 0.8865(4) 0.7675(2) 0.0302(10) Uani 1 1 d . . . . .
N2 N 0.9156(4) 1.0097(4) 0.6933(2) 0.0337(11) Uani 1 1 d . . . . .
N3 N 0.5448(4) 0.5880(4) 0.7398(2) 0.0312(10) Uani 1 1 d . . . . .
N4 N 0.2162(5) 0.3439(5) 0.6715(3) 0.0463(14) Uani 1 1 d . . . . .
C1 C 0.6849(5) 0.8096(5) 0.8781(3) 0.0264(11) Uani 1 1 d . . . . .
C2 C 0.6203(5) 0.6916(5) 0.8808(3) 0.0270(11) Uani 1 1 d . . . . .
C3 C 0.7059(5) 0.6444(5) 0.8955(3) 0.0296(11) Uani 1 1 d . . . . .
H3 H 0.6882 0.5683 0.8986 0.036 Uiso 1 1 calc R . . . .
C4 C 0.8218(5) 0.7277(5) 0.9048(3) 0.0283(11) Uani 1 1 d . . . . .
C5 C 0.8056(5) 0.8288(5) 0.8934(3) 0.0297(11) Uani 1 1 d . . . . .
H5 H 0.8664 0.8988 0.8958 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7501(6) 1.0483(5) 0.8406(3) 0.0377(14) Uani 1 1 d . . . . .
H6A H 0.8264 1.0642 0.8607 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.7303 1.1147 0.8459 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.7517 1.0255 0.7972 0.057 Uiso 1 1 calc GR . . . .
C7 C 0.4903(7) 0.8984(6) 0.8340(4) 0.0518(18) Uani 1 1 d . . . . .
H7A H 0.4884 0.8568 0.7943 0.078 Uiso 1 1 calc GR . . . .
H7B H 0.4780 0.9667 0.8283 0.078 Uiso 1 1 calc GR . . . .
H7C H 0.4290 0.8538 0.8580 0.078 Uiso 1 1 calc GR . . . .
C8 C 0.6312(6) 0.9939(6) 0.9570(3) 0.0437(15) Uani 1 1 d . . . . .
H8A H 0.5697 0.9406 0.9771 0.066 Uiso 1 1 calc GR . . . .
H8B H 0.6151 1.0618 0.9566 0.066 Uiso 1 1 calc GR . . . .
H8C H 0.7058 1.0105 0.9792 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.3375(6) 0.6025(6) 0.8414(3) 0.0413(14) Uani 1 1 d . . . . .
H9A H 0.3468 0.5648 0.8023 0.062 Uiso 1 1 calc R . . . .
H9B H 0.2632 0.5601 0.8571 0.062 Uiso 1 1 calc R . . . .
H9C H 0.3390 0.6763 0.8358 0.062 Uiso 1 1 calc R . . . .
C10 C 0.4338(6) 0.6886(6) 0.9709(3) 0.0415(14) Uani 1 1 d . . . . .
H10A H 0.4970 0.7007 1.0013 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.3601 0.6434 0.9860 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.4304 0.7598 0.9632 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.4456(6) 0.4694(5) 0.9125(3) 0.0409(14) Uani 1 1 d . . . . .
H11A H 0.4563 0.4286 0.8749 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.3683 0.4315 0.9264 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.5045 0.4736 0.9437 0.061 Uiso 1 1 calc GR . . . .
C12 C 1.0241(6) 0.8637(5) 0.9978(3) 0.0420(14) Uani 1 1 d . . . . .
H12A H 1.0570 0.9159 0.9684 0.063 Uiso 1 1 calc GR . . . .
H12B H 1.0866 0.8617 1.0249 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.9696 0.8872 1.0218 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.8735(6) 0.6280(6) 1.0165(3) 0.0409(14) Uani 1 1 d . . . . .
H13A H 0.8199 0.6569 1.0378 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.9335 0.6271 1.0456 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.8307 0.5528 0.9972 0.061 Uiso 1 1 calc GR . . . .
C14 C 1.0563(6) 0.6665(6) 0.9190(3) 0.0421(15) Uani 1 1 d . . . . .
H14A H 1.0168 0.5910 0.8993 0.063 Uiso 1 1 calc GR . . . .
H14B H 1.1132 0.6670 0.9505 0.063 Uiso 1 1 calc GR . . . .
H14C H 1.0960 0.7140 0.8888 0.063 Uiso 1 1 calc GR . . . .
C15 C 0.9311(5) 0.6525(4) 0.7049(3) 0.0300(12) Uani 1 1 d . . . . .
C16 C 0.8218(5) 0.5991(5) 0.6684(3) 0.0314(12) Uani 1 1 d . . . . .
C17 C 0.7486(6) 0.5105(5) 0.7019(3) 0.0333(12) Uani 1 1 d . . . . .
H17 H 0.6729 0.4611 0.6883 0.040 Uiso 1 1 calc R . . . .
C18 C 0.8075(6) 0.5091(5) 0.7581(3) 0.0335(12) Uani 1 1 d . . . . .
C19 C 0.9208(6) 0.5986(5) 0.7599(3) 0.0332(12) Uani 1 1 d . . . . .
H19 H 0.9787 0.6185 0.7921 0.040 Uiso 1 1 calc R . . . .
C20 C 1.1957(6) 0.7278(6) 0.7347(3) 0.0430(15) Uani 1 1 d . . . . .
H20A H 1.1919 0.7684 0.7739 0.064 Uiso 1 1 calc GR . . . .
H20B H 1.2728 0.7609 0.7194 0.064 Uiso 1 1 calc GR . . . .
H20C H 1.1810 0.6507 0.7399 0.064 Uiso 1 1 calc GR . . . .
C21 C 1.1146(6) 0.8830(5) 0.6639(3) 0.0407(14) Uani 1 1 d . . . . .
H21A H 1.0443 0.8901 0.6469 0.061 Uiso 1 1 calc GR . . . .
H21B H 1.1756 0.9038 0.6350 0.061 Uiso 1 1 calc GR . . . .
H21C H 1.1406 0.9317 0.7022 0.061 Uiso 1 1 calc GR . . . .
C22 C 1.0994(7) 0.6536(6) 0.6035(3) 0.0469(16) Uani 1 1 d . . . . .
H22A H 1.0683 0.5745 0.6072 0.070 Uiso 1 1 calc GR . . . .
H22B H 1.1817 0.6764 0.5953 0.070 Uiso 1 1 calc GR . . . .
H22C H 1.0569 0.6688 0.5700 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.8014(8) 0.4821(6) 0.5387(3) 0.0519(18) Uani 1 1 d . . . . .
H23A H 0.8847 0.4963 0.5398 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.7723 0.4761 0.4966 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.7608 0.4131 0.5556 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.8501(6) 0.7357(6) 0.5541(3) 0.0430(15) Uani 1 1 d . . . . .
H24A H 0.8371 0.7957 0.5795 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.8186 0.7306 0.5126 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.9334 0.7504 0.5537 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.6113(7) 0.5702(7) 0.5765(3) 0.0504(18) Uani 1 1 d . . . . .
H25A H 0.5692 0.5063 0.5973 0.076 Uiso 1 1 calc GR . . . .
H25B H 0.5865 0.5541 0.5332 0.076 Uiso 1 1 calc GR . . . .
H25C H 0.5946 0.6344 0.5942 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.6430(6) 0.2647(5) 0.7575(4) 0.0444(16) Uani 1 1 d . . . . .
H26A H 0.5756 0.2852 0.7660 0.067 Uiso 1 1 calc GR . . . .
H26B H 0.6326 0.1949 0.7734 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.6507 0.2562 0.7136 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.7600(9) 0.3835(6) 0.8809(3) 0.055(2) Uani 1 1 d . . . . .
H27A H 0.8214 0.4485 0.9020 0.082 Uiso 1 1 calc GR . . . .
H27B H 0.7640 0.3168 0.8954 0.082 Uiso 1 1 calc GR . . . .
H27C H 0.6843 0.3883 0.8890 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.9146(6) 0.3410(6) 0.7818(4) 0.0442(15) Uani 1 1 d . . . . .
H28A H 0.9275 0.3372 0.7383 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.9030 0.2693 0.7957 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.9822 0.3977 0.8043 0.066 Uiso 1 1 calc GR . . . .
C29 C 1.0070(5) 0.9541(5) 0.8006(3) 0.0293(11) Uani 1 1 d . . . . .
C30 C 1.0751(5) 0.9021(5) 0.8273(3) 0.0343(13) Uani 1 1 d . . . . .
H30 H 1.0488 0.8239 0.8223 0.041 Uiso 1 1 calc R . . . .
C31 C 1.1805(6) 0.9625(6) 0.8608(3) 0.0407(14) Uani 1 1 d . . . . .
H31 H 1.2247 0.9247 0.8773 0.049 Uiso 1 1 calc R . . . .
C32 C 1.2210(6) 1.0786(6) 0.8702(3) 0.0443(15) Uani 1 1 d . . . . .
C33 C 1.1517(6) 1.1310(5) 0.8455(3) 0.0405(14) Uani 1 1 d . . . . .
H33 H 1.1763 1.2091 0.8525 0.049 Uiso 1 1 calc R . . . .
C34 C 1.0474(5) 1.0714(5) 0.8108(3) 0.0328(12) Uani 1 1 d . . . . .
H34 H 1.0039 1.1095 0.7941 0.039 Uiso 1 1 calc R . . . .
C35 C 1.3338(9) 1.1466(7) 0.9073(5) 0.075(3) Uani 1 1 d . . . . .
H35A H 1.3162 1.1797 0.9458 0.112 Uiso 1 1 calc GR . . . .
H35B H 1.3814 1.2051 0.8843 0.112 Uiso 1 1 calc GR . . . .
H35C H 1.3763 1.0987 0.9155 0.112 Uiso 1 1 calc GR . . . .
C36 C 0.8558(5) 0.9228(4) 0.7185(3) 0.0263(11) Uani 1 1 d . . . . .
C37 C 0.8716(5) 1.0506(5) 0.6441(3) 0.0323(12) Uani 1 1 d . . . . .
C38 C 0.9174(7) 1.0450(5) 0.5858(3) 0.0422(15) Uani 1 1 d . . . . .
H38 H 0.9694 1.0071 0.5787 0.051 Uiso 1 1 calc R . . . .
C39 C 0.8868(7) 1.0946(6) 0.5390(3) 0.0465(17) Uani 1 1 d . . . . .
H39 H 0.9163 1.0875 0.5002 0.056 Uiso 1 1 calc R . . . .
C40 C 0.8138(6) 1.1543(6) 0.5478(3) 0.0460(16) Uani 1 1 d . . . . .
H40 H 0.7938 1.1880 0.5158 0.055 Uiso 1 1 calc R . . . .
C41 C 0.7703(7) 1.1630(8) 0.6065(4) 0.0554(19) Uani 1 1 d . . . . .
H41 H 0.7222 1.2049 0.6141 0.066 Uiso 1 1 calc R . . . .
C42 C 0.7980(6) 1.1099(7) 0.6534(3) 0.0447(16) Uani 1 1 d . . . . .
H42 H 0.7662 1.1145 0.6917 0.054 Uiso 1 1 calc R . . . .
C43 C 0.4680(5) 0.6105(5) 0.7017(3) 0.0335(12) Uani 1 1 d . . . . .
H43 H 0.4901 0.6833 0.6910 0.040 Uiso 1 1 calc R . . . .
C44 C 0.3611(5) 0.5341(5) 0.6778(3) 0.0354(13) Uani 1 1 d . . . . .
H44 H 0.3141 0.5556 0.6515 0.043 Uiso 1 1 calc R . . . .
C45 C 0.3215(5) 0.4231(5) 0.6930(3) 0.0354(13) Uani 1 1 d . . . . .
C46 C 0.4000(6) 0.4003(5) 0.7334(3) 0.0384(14) Uani 1 1 d . . . . .
H46 H 0.3794 0.3291 0.7462 0.046 Uiso 1 1 calc R . . . .
C47 C 0.5061(5) 0.4824(5) 0.7541(3) 0.0342(13) Uani 1 1 d . . . . .
H47 H 0.5555 0.4630 0.7802 0.041 Uiso 1 1 calc R . . . .
C48 C 0.1743(9) 0.2346(8) 0.6945(5) 0.088(4) Uani 1 1 d . . . . .
H48A H 0.2254 0.1948 0.6822 0.132 Uiso 1 1 calc GR . . . .
H48B H 0.0952 0.1920 0.6776 0.132 Uiso 1 1 calc GR . . . .
H48C H 0.1746 0.2450 0.7389 0.132 Uiso 1 1 calc GR . . . .
C49 C 0.1352(6) 0.3703(6) 0.6316(4) 0.0497(17) Uani 1 1 d . . . . .
H49A H 0.1056 0.4217 0.6547 0.075 Uiso 1 1 calc GR . . . .
H49B H 0.0704 0.3025 0.6166 0.075 Uiso 1 1 calc GR . . . .
H49C H 0.1760 0.4043 0.5972 0.075 Uiso 1 1 calc GR . . . .
C50 C 0.4578(9) 0.9847(10) 0.6664(5) 0.082(3) Uani 1 1 d . . . . .
H50A H 0.4559 1.0504 0.6497 0.123 Uiso 1 1 calc GR . . . .
H50B H 0.5335 1.0018 0.6876 0.123 Uiso 1 1 calc GR . . . .
H50C H 0.3966 0.9616 0.6951 0.123 Uiso 1 1 calc GR . . . .
C51 C 0.4371(9) 0.8865(12) 0.6120(5) 0.094(4) Uani 1 1 d . . . . .
H51A H 0.4328 0.8190 0.6298 0.113 Uiso 1 1 calc R . . . .
H51B H 0.3613 0.8713 0.5904 0.113 Uiso 1 1 calc R . . . .
C52 C 0.5282(11) 0.9092(9) 0.5667(6) 0.082(3) Uani 1 1 d . . . . .
H52A H 0.6037 0.9208 0.5876 0.099 Uiso 1 1 calc R . . . .
H52B H 0.5350 0.9781 0.5498 0.099 Uiso 1 1 calc R . . . .
C53 C 0.5019(10) 0.8157(10) 0.5147(5) 0.080(3) Uani 1 1 d . . . . .
H53A H 0.4292 0.8072 0.4918 0.096 Uiso 1 1 calc R . . . .
H53B H 0.4905 0.7457 0.5315 0.096 Uiso 1 1 calc R . . . .
C54 C 0.6017(10) 0.8392(10) 0.4713(8) 0.105(5) Uani 1 1 d . . . . .
H54A H 0.6140 0.9108 0.4562 0.126 Uiso 1 1 calc R . . . .
H54B H 0.6735 0.8469 0.4948 0.126 Uiso 1 1 calc R . . . .
C55 C 0.5845(16) 0.7576(12) 0.4202(9) 0.136(6) Uani 1 1 d . . . . .
H55A H 0.6512 0.7804 0.3949 0.204 Uiso 1 1 calc GR . . . .
H55B H 0.5140 0.7493 0.3963 0.204 Uiso 1 1 calc GR . . . .
H55C H 0.5766 0.6870 0.4344 0.204 Uiso 1 1 calc GR . . . .
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'
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'
Si Si 0.2541 0.3302 '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 C1 93.97(12) . . ?
S1 U1 C2 110.97(12) . . ?
S1 U1 C3 139.84(12) . . ?
S1 U1 C4 138.15(12) . . ?
S1 U1 C5 108.59(12) . . ?
S1 U1 C15 95.92(13) . . ?
S1 U1 C17 103.04(13) . . ?
S1 U1 C18 131.02(13) . . ?
S1 U1 C19 125.30(13) . . ?
N1 U1 S1 61.47(13) . . ?
N1 U1 N3 137.82(17) . . ?
N1 U1 C1 86.20(16) . . ?
N1 U1 C2 115.62(16) . . ?
N1 U1 C3 118.98(17) . . ?
N1 U1 C4 92.02(17) . . ?
N1 U1 C5 72.51(17) . . ?
N1 U1 C15 78.59(16) . . ?
N1 U1 C17 123.97(17) . . ?
N1 U1 C18 124.35(18) . . ?
N1 U1 C19 94.83(17) . . ?
N3 U1 S1 76.87(12) . . ?
N3 U1 C1 90.62(15) . . ?
N3 U1 C2 72.04(15) . . ?
N3 U1 C3 88.25(16) . . ?
N3 U1 C4 117.24(16) . . ?
N3 U1 C5 118.63(16) . . ?
N3 U1 C15 113.91(16) . . ?
N3 U1 C17 69.53(17) . . ?
N3 U1 C18 87.33(17) . . ?
N3 U1 C19 115.66(17) . . ?
C1 U1 C2 29.73(15) . . ?
C1 U1 C3 48.52(16) . . ?
C1 U1 C4 49.73(16) . . ?
C1 U1 C15 155.06(17) . . ?
C1 U1 C17 149.66(16) . . ?
C2 U1 C15 153.02(17) . . ?
C3 U1 C2 29.31(16) . . ?
C3 U1 C4 29.33(16) . . ?
C3 U1 C15 124.11(17) . . ?
C3 U1 C17 106.24(17) . . ?
C4 U1 C2 49.28(16) . . ?
C4 U1 C15 110.70(17) . . ?
C5 U1 C1 29.69(16) . . ?
C5 U1 C2 48.34(16) . . ?
C5 U1 C3 47.55(17) . . ?
C5 U1 C4 29.56(16) . . ?
C5 U1 C15 125.52(17) . . ?
C5 U1 C17 148.35(17) . . ?
C5 U1 C18 119.57(18) . . ?
C5 U1 C19 109.19(18) . . ?
C17 U1 C2 119.95(16) . . ?
C17 U1 C4 118.79(17) . . ?
C17 U1 C15 48.02(17) . . ?
C18 U1 C1 132.77(17) . . ?
C18 U1 C2 107.35(17) . . ?
C18 U1 C3 84.25(17) . . ?
C18 U1 C4 90.31(17) . . ?
C18 U1 C15 49.17(16) . . ?
C18 U1 C17 29.20(19) . . ?
C19 U1 C1 135.63(18) . . ?
C19 U1 C2 123.65(17) . . ?
C19 U1 C3 94.81(17) . . ?
C19 U1 C4 85.93(17) . . ?
C19 U1 C15 29.39(18) . . ?
C19 U1 C17 47.97(19) . . ?
C19 U1 C18 29.99(18) . . ?
C36 S1 U1 81.54(19) . . ?
C6 Si1 C1 110.8(3) . . ?
C6 Si1 C7 109.1(3) . . ?
C6 Si1 C8 105.0(3) . . ?
C7 Si1 C1 114.1(3) . . ?
C7 Si1 C8 108.8(4) . . ?
C8 Si1 C1 108.6(3) . . ?
C9 Si2 C2 120.8(3) . . ?
C9 Si2 C11 107.7(3) . . ?
C10 Si2 C2 106.9(3) . . ?
C10 Si2 C9 105.7(3) . . ?
C10 Si2 C11 107.8(3) . . ?
C11 Si2 C2 107.5(3) . . ?
C4 Si3 C13 106.9(3) . . ?
C4 Si3 C14 118.7(3) . . ?
C12 Si3 C4 107.9(3) . . ?
C12 Si3 C13 105.9(3) . . ?
C12 Si3 C14 108.8(3) . . ?
C14 Si3 C13 107.9(3) . . ?
C20 Si4 C15 108.1(3) . . ?
C20 Si4 C21 110.1(3) . . ?
C20 Si4 C22 105.4(3) . . ?
C21 Si4 C15 118.4(3) . . ?
C21 Si4 C22 107.8(3) . . ?
C22 Si4 C15 106.3(3) . . ?
C16 Si5 C25 111.4(3) . . ?
C23 Si5 C16 106.7(3) . . ?
C23 Si5 C25 106.1(4) . . ?
C24 Si5 C16 114.8(3) . . ?
C24 Si5 C23 110.8(3) . . ?
C24 Si5 C25 106.8(4) . . ?
C26 Si6 C18 108.7(3) . . ?
C26 Si6 C28 111.4(3) . . ?
C27 Si6 C18 118.5(3) . . ?
C27 Si6 C26 106.5(4) . . ?
C27 Si6 C28 107.2(4) . . ?
C28 Si6 C18 104.6(3) . . ?
C29 N1 U1 133.1(4) . . ?
C36 N1 U1 105.5(3) . . ?
C36 N1 C29 121.4(5) . . ?
C36 N2 C37 124.6(5) . . ?
C43 N3 U1 130.4(4) . . ?
C47 N3 U1 114.9(4) . . ?
C47 N3 C43 114.2(5) . . ?
C45 N4 C48 120.6(7) . . ?
C45 N4 C49 121.0(6) . . ?
C49 N4 C48 117.9(6) . . ?
Si1 C1 U1 124.6(3) . . ?
C2 C1 U1 77.1(3) . . ?
C2 C1 Si1 132.7(4) . . ?
C5 C1 U1 74.5(3) . . ?
C5 C1 Si1 119.3(4) . . ?
C5 C1 C2 106.5(5) . . ?
Si2 C2 U1 136.9(3) . . ?
C1 C2 U1 73.2(3) . . ?
C1 C2 Si2 130.4(4) . . ?
C3 C2 U1 74.0(3) . . ?
C3 C2 Si2 118.6(4) . . ?
C3 C2 C1 106.3(5) . . ?
U1 C3 H3 114.6 . . ?
C2 C3 U1 76.7(3) . . ?
C2 C3 H3 124.1 . . ?
C4 C3 U1 76.3(3) . . ?
C4 C3 C2 111.7(5) . . ?
C4 C3 H3 124.1 . . ?
Si3 C4 U1 138.1(3) . . ?
C3 C4 U1 74.4(3) . . ?
C3 C4 Si3 125.2(4) . . ?
C3 C4 C5 103.9(5) . . ?
C5 C4 U1 73.1(3) . . ?
C5 C4 Si3 125.0(4) . . ?
U1 C5 H5 114.4 . . ?
C1 C5 U1 75.8(3) . . ?
C1 C5 C4 111.7(5) . . ?
C1 C5 H5 124.2 . . ?
C4 C5 U1 77.4(3) . . ?
C4 C5 H5 124.2 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 135.4(3) . . ?
C16 C15 U1 75.5(3) . . ?
C16 C15 Si4 128.3(4) . . ?
C19 C15 U1 72.3(3) . . ?
C19 C15 Si4 120.3(5) . . ?
C19 C15 C16 107.5(5) . . ?
Si5 C16 U1 127.0(3) . . ?
C15 C16 U1 75.4(3) . . ?
C15 C16 Si5 133.7(4) . . ?
C15 C16 C17 106.3(5) . . ?
C17 C16 U1 73.5(3) . . ?
C17 C16 Si5 118.4(4) . . ?
U1 C17 H17 115.7 . . ?
C16 C17 U1 77.0(3) . . ?
C16 C17 H17 124.6 . . ?
C18 C17 U1 74.5(3) . . ?
C18 C17 C16 110.7(5) . . ?
C18 C17 H17 124.6 . . ?
Si6 C18 U1 138.7(3) . . ?
C17 C18 U1 76.3(3) . . ?
C17 C18 Si6 123.0(4) . . ?
C17 C18 C19 105.7(5) . . ?
C19 C18 U1 74.6(3) . . ?
C19 C18 Si6 123.9(5) . . ?
U1 C19 H19 113.3 . . ?
C15 C19 U1 78.3(3) . . ?
C15 C19 C18 109.8(6) . . ?
C15 C19 H19 125.1 . . ?
C18 C19 U1 75.4(3) . . ?
C18 C19 H19 125.1 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 118.8(5) . . ?
C30 C29 C34 117.2(5) . . ?
C34 C29 N1 123.9(5) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.2(6) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 117.7(6) . . ?
C31 C32 C35 121.8(7) . . ?
C33 C32 C35 120.4(7) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(6) . . ?
C34 C33 H33 118.9 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(6) . . ?
C33 C34 H34 119.9 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S1 C36 U1 62.73(15) . . ?
N1 C36 U1 48.5(3) . . ?
N1 C36 S1 110.6(4) . . ?
N2 C36 U1 168.2(4) . . ?
N2 C36 S1 125.8(5) . . ?
N2 C36 N1 123.6(5) . . ?
C38 C37 N2 119.1(6) . . ?
C42 C37 N2 122.3(6) . . ?
C42 C37 C38 117.9(6) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(7) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.7(6) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 121.0 . . ?
C39 C40 C41 117.9(7) . . ?
C41 C40 H40 121.0 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(7) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 121.1(6) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
N3 C43 H43 117.6 . . ?
N3 C43 C44 124.9(6) . . ?
C44 C43 H43 117.6 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(6) . . ?
C45 C44 H44 119.8 . . ?
N4 C45 C44 123.3(6) . . ?
N4 C45 C46 121.9(6) . . ?
C44 C45 C46 114.7(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(6) . . ?
C47 C46 H46 119.8 . . ?
N3 C47 C46 125.4(6) . . ?
N3 C47 H47 117.3 . . ?
C46 C47 H47 117.3 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
N4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C50 C51 H51A 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 C50 114.8(9) . . ?
C52 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
C51 C52 C53 112.7(10) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 C54 110.9(10) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C53 C54 H54A 108.4 . . ?
C53 C54 H54B 108.4 . . ?
H54A C54 H54B 107.5 . . ?
C55 C54 C53 115.4(11) . . ?
C55 C54 H54A 108.4 . . ?
C55 C54 H54B 108.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
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 2.7136(15) . ?
U1 N1 2.347(5) . ?
U1 N3 2.574(5) . ?
U1 C1 2.781(5) . ?
U1 C2 2.832(5) . ?
U1 C3 2.797(6) . ?
U1 C4 2.820(6) . ?
U1 C5 2.765(6) . ?
U1 C15 2.850(5) . ?
U1 C17 2.805(6) . ?
U1 C18 2.781(6) . ?
U1 C19 2.771(6) . ?
S1 C36 1.783(6) . ?
Si1 C1 1.877(6) . ?
Si1 C6 1.860(6) . ?
Si1 C7 1.866(8) . ?
Si1 C8 1.866(7) . ?
Si2 C2 1.891(5) . ?
Si2 C9 1.869(7) . ?
Si2 C10 1.855(7) . ?
Si2 C11 1.872(7) . ?
Si3 C4 1.873(6) . ?
Si3 C12 1.868(7) . ?
Si3 C13 1.881(7) . ?
Si3 C14 1.880(7) . ?
Si4 C15 1.891(6) . ?
Si4 C20 1.860(7) . ?
Si4 C21 1.862(7) . ?
Si4 C22 1.890(7) . ?
Si5 C16 1.875(6) . ?
Si5 C23 1.875(7) . ?
Si5 C24 1.853(7) . ?
Si5 C25 1.881(8) . ?
Si6 C18 1.879(6) . ?
Si6 C26 1.873(7) . ?
Si6 C27 1.863(8) . ?
Si6 C28 1.878(7) . ?
N1 C29 1.413(8) . ?
N1 C36 1.374(8) . ?
N2 C36 1.277(7) . ?
N2 C37 1.415(8) . ?
N3 C43 1.362(8) . ?
N3 C47 1.338(8) . ?
N4 C45 1.352(8) . ?
N4 C48 1.456(10) . ?
N4 C49 1.450(10) . ?
C1 C2 1.441(8) . ?
C1 C5 1.421(8) . ?
C2 C3 1.424(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.422(8) . ?
C4 C5 1.426(8) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.433(9) . ?
C15 C19 1.428(9) . ?
C16 C17 1.443(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.408(9) . ?
C18 C19 1.436(9) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.387(9) . ?
C29 C34 1.395(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(10) . ?
C32 C33 1.383(10) . ?
C32 C35 1.496(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(9) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 C38 1.398(9) . ?
C37 C42 1.370(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.367(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.367(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.397(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.366(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.407(9) . ?
C45 C46 1.410(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.368(9) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.579(17) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.462(16) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.498(15) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.511(18) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.40(2) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
