#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:48:12 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710613.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_7710613
loop_
_publ_author_name
'Wang, Shichun'
'Heng, Yi'
'Li, Tongyu'
'Wang, Dongwei'
'Hou, Guohua'
'Zi, Guofu'
'Walter, Marc D.'
_publ_section_title
;
 Intrinsic reactivity of
 [η⁵-1,3-(Me₃Si)₂C₅H₃]₂U(η⁴-C₄Ph₂)
 in small molecule activation.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11072
_journal_page_last               11085
_journal_paper_doi               10.1039/d2dt01730j
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C58 H78 N2 Si6 U'
_chemical_formula_sum            'C58 H78 N2 Si6 U'
_chemical_formula_weight         1209.79
_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
_audit_creation_date             2022-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.3550(10)
_cell_angle_beta                 98.3800(10)
_cell_angle_gamma                106.9790(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6769(2)
_cell_length_b                   12.1414(2)
_cell_length_c                   22.3112(2)
_cell_measurement_reflns_used    31029
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6840
_cell_measurement_theta_min      3.8530
_cell_volume                     2943.94(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  25.00   0.50    0.05    --  -47.70  57.00 -90.00  164
  2  ω    -56.00  17.00   0.50    0.05    --  -47.70  90.00 -60.00  146
  3  ω     29.00  59.00   0.50    0.05    --   47.70 -37.00 -30.00   60
  4  ω     36.00  75.00   0.50    0.05    --  104.75 -94.00  60.00   78
  5  ω     65.00 108.00   0.50    0.05    --  104.75 -94.00 120.00   86
  6  ω     92.00 118.00   0.50    0.05    --  104.75 -77.00   0.00   52
  7  ω     71.00 109.00   0.50    0.05    --  104.75 -94.00 -30.00   76
  8  ω     42.00  67.00   0.50    0.05    --  104.75 -94.00 -30.00   50
  9  ω     32.00  90.00   0.50    0.05    --  104.75-125.00  30.00  116
 10  ω     32.00  59.00   0.50    0.05    --  104.75 -94.00 120.00   54
 11  ω    -21.00   5.00   0.50    0.05    --   47.70 -37.00 -30.00   52
 12  ω    -16.00  59.00   0.50    0.05    --   47.70 -19.00  60.00  150
 13  ω    112.00 153.00   0.50    0.05    --  104.75  90.00 -60.00   82
 14  ω    102.00 178.00   0.50    0.05    --  104.75  15.00-120.00  152
 15  ω     52.00 123.00   0.50    0.05    --  104.75 -90.00-174.00  142
 16  ω     37.00 116.00   0.50    0.05    --  104.75 -15.00-180.00  158
 17  ω     33.00 128.00   0.50    0.05    --  104.75 -77.00-180.00  190
 18  ω     20.00  74.00   0.50    0.05    --   47.70 -90.00-174.00  108
 19  ω    -23.00   5.00   0.50    0.05    --   47.70 -90.00-174.00   56
 20  ω   -117.00 -80.00   0.50    0.05    --  -47.70-125.00  60.00   74
 21  ω   -119.00 -73.00   0.50    0.05    --  -47.70-125.00 -90.00   92
 22  ω   -118.00 -93.00   0.50    0.05    --  -47.70-125.00-120.00   50
 23  ω   -175.00 -77.00   0.50    0.05    -- -102.00 -90.00-174.00  196
 24  ω   -115.00 -28.00   0.50    0.05    -- -102.00  30.00 -60.00  174
 25  ω    -73.00 -46.00   0.50    0.05    -- -102.00 125.00 -30.00   54
 26  ω   -120.00 -95.00   0.50    0.05    -- -102.00  90.00 -60.00   50
 27  ω   -117.00 -79.00   0.50    0.05    -- -102.00 125.00 -30.00   76
 28  ω   -116.00 -34.00   0.50    0.05    -- -102.00 125.00  60.00  164
 29  ω   -115.00 -30.00   0.50    0.05    -- -102.00  45.00 150.00  170
 30  ω   -170.00 -95.00   0.50    0.05    -- -102.00 -30.00 120.00  150
 31  ω   -166.00 -90.00   0.50    0.05    -- -102.00 -45.00  30.00  152
;
_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      -0.1103455000
_diffrn_orient_matrix_UB_12      -0.0534099000
_diffrn_orient_matrix_UB_13      0.0292810000
_diffrn_orient_matrix_UB_21      0.0869812000
_diffrn_orient_matrix_UB_22      -0.0056751000
_diffrn_orient_matrix_UB_23      0.0576463000
_diffrn_orient_matrix_UB_31      0.0048855000
_diffrn_orient_matrix_UB_32      0.1237234000
_diffrn_orient_matrix_UB_33      0.0292293000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.861
_diffrn_reflns_theta_min         3.870
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
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    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         6.507
_refine_diff_density_min         -3.350
_refine_diff_density_rms         0.321
_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     610
_refine_ls_number_reflns         11780
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0635
_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)+(0.0827P)²+109.5690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11293
_reflns_number_total             11780
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01730j2.cif
_cod_data_source_block           compound17
_cod_depositor_comments
'Adding full bibliography for 7710605--7710617.cif.'
_cod_original_cell_volume        2943.93(8)
_cod_database_code               7710613
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1N1Si1U1
_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   0.261
_shelx_estimated_absorpt_t_min   0.261
_diffrn_oxdiff_digest_frames
;
019fde2b74fe3b1279744c77f9bb28b098033741916
;
_diffrn_oxdiff_digest_hkl
;
01b0994c2a70cc2781d2fb96b3fd7c229d5435
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Rigid bond restraints
 C15, Si4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C15 \\sim Si4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C16) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C2) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Uanis(C1) = Uanis(C2)
Uanis(C15) = Uanis(C25)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
4.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), 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)
;
_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 2.197
_oxdiff_exptl_absorpt_empirical_full_min 0.657
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
C1 C 0.1807(8) 0.4390(7) 0.2460(4) 0.0065(10) Uani 1 1 d . . . . .
C2 C 0.1297(8) 0.4747(7) 0.1957(4) 0.0065(10) Uani 1 1 d . U . . .
C3 C 0.2039(9) 0.4840(8) 0.1509(4) 0.0142(19) Uani 1 1 d . . . . .
H3 H 0.1882 0.5085 0.1136 0.017 Uiso 1 1 calc R . . . .
C4 C 0.3063(9) 0.4499(8) 0.1721(4) 0.0124(18) Uani 1 1 d . U . . .
C5 C 0.2903(9) 0.4221(8) 0.2314(5) 0.0137(18) Uani 1 1 d . . . . .
H5 H 0.3437 0.3966 0.2569 0.016 Uiso 1 1 calc R . . . .
C6 C 0.0292(11) 0.2230(9) 0.2884(5) 0.025(2) Uani 1 1 d . . . . .
H6A H -0.0264 0.2107 0.2502 0.037 Uiso 1 1 calc GR . . . .
H6B H -0.0157 0.1970 0.3195 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.0848 0.1794 0.2832 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.0091(10) 0.4548(10) 0.3401(5) 0.025(2) Uani 1 1 d . . . . .
H7A H 0.0461 0.5382 0.3469 0.037 Uiso 1 1 calc GR . . . .
H7B H -0.0095 0.4313 0.3780 0.037 Uiso 1 1 calc GR . . . .
H7C H -0.0647 0.4323 0.3097 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.2452(12) 0.3987(12) 0.3774(6) 0.032(3) Uani 1 1 d . . . . .
H8A H 0.2900 0.3470 0.3660 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.2128 0.3795 0.4133 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.2986 0.4781 0.3863 0.048 Uiso 1 1 calc GR . . . .
C9 C -0.1455(9) 0.3458(9) 0.1699(5) 0.022(2) Uani 1 1 d . . . . .
H9A H -0.1292 0.2865 0.1428 0.032 Uiso 1 1 calc GR . . . .
H9B H -0.2260 0.3484 0.1555 0.032 Uiso 1 1 calc GR . . . .
H9C H -0.1398 0.3278 0.2107 0.032 Uiso 1 1 calc GR . . . .
C10 C -0.0666(10) 0.6101(10) 0.2202(6) 0.027(2) Uani 1 1 d . . . . .
H10A H -0.0399 0.6095 0.2629 0.040 Uiso 1 1 calc GR . . . .
H10B H -0.1530 0.5968 0.2121 0.040 Uiso 1 1 calc GR . . . .
H10C H -0.0252 0.6847 0.2108 0.040 Uiso 1 1 calc GR . . . .
C11 C -0.0437(10) 0.5238(11) 0.0912(6) 0.028(3) Uani 1 1 d . . . . .
H11A H 0.0205 0.5938 0.0902 0.042 Uiso 1 1 calc GR . . . .
H11B H -0.1213 0.5346 0.0786 0.042 Uiso 1 1 calc GR . . . .
H11C H -0.0369 0.4595 0.0636 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.3601(11) 0.4450(12) 0.0422(5) 0.030(3) Uani 1 1 d . . . . .
H12A H 0.2737 0.4136 0.0270 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.4020 0.4152 0.0133 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.3850 0.5288 0.0474 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.5673(10) 0.4493(12) 0.1439(6) 0.030(3) Uani 1 1 d . . . . .
H13A H 0.6001 0.5320 0.1452 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.6024 0.4085 0.1158 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.5864 0.4321 0.1843 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.3525(14) 0.2385(10) 0.1065(7) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.3733 0.2151 0.1451 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.3944 0.2103 0.0772 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.2660 0.2061 0.0916 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.5350(9) 0.8615(8) 0.2987(4) 0.0136(11) Uani 1 1 d . U . . .
C16 C 0.5668(9) 0.8065(8) 0.2448(4) 0.0125(18) Uani 1 1 d . U . . .
C17 C 0.5768(9) 0.6969(8) 0.2565(4) 0.0134(18) Uani 1 1 d . . . . .
H17 H 0.5944 0.6429 0.2289 0.016 Uiso 1 1 calc R . . . .
C18 C 0.5554(9) 0.6817(8) 0.3177(4) 0.0132(18) Uani 1 1 d . . . . .
C19 C 0.5318(9) 0.7838(9) 0.3418(4) 0.0150(19) Uani 1 1 d . . . . .
H19 H 0.5159 0.7989 0.3812 0.018 Uiso 1 1 calc R . . . .
C20 C 0.5029(11) 1.0288(10) 0.4019(5) 0.028(3) Uani 1 1 d . . . . .
H20A H 0.4210 0.9785 0.3989 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.5079 1.1082 0.4166 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.5579 1.0055 0.4300 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.7096(10) 1.1086(11) 0.3345(6) 0.031(3) Uani 1 1 d . . . . .
H21A H 0.7576 1.0864 0.3667 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.7173 1.1898 0.3454 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.7380 1.0960 0.2968 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.4468(11) 1.0759(10) 0.2716(7) 0.034(3) Uani 1 1 d . . . . .
H22A H 0.4294 1.0315 0.2307 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.4887 1.1566 0.2713 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.3719 1.0696 0.2859 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.8101(9) 0.9063(12) 0.2130(6) 0.028(3) Uani 1 1 d . . . . .
H23A H 0.8336 0.9646 0.2497 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.8553 0.9357 0.1826 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.8270 0.8369 0.2223 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.6128(12) 1.0062(12) 0.1628(6) 0.035(3) Uani 1 1 d . . . . .
H24A H 0.5273 0.9888 0.1468 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.6587 1.0338 0.1323 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.6369 1.0654 0.1992 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.6006(9) 0.7633(8) 0.1091(4) 0.0136(11) Uani 1 1 d . . . . .
H25A H 0.6364 0.7024 0.1141 0.020 Uiso 1 1 calc GR . . . .
H25B H 0.6301 0.8024 0.0769 0.020 Uiso 1 1 calc GR . . . .
H25C H 0.5134 0.7297 0.0983 0.020 Uiso 1 1 calc GR . . . .
C26 C 0.5731(10) 0.4307(9) 0.3312(5) 0.024(2) Uani 1 1 d . . . . .
H26A H 0.4918 0.3928 0.3367 0.036 Uiso 1 1 calc GR . . . .
H26B H 0.6282 0.3957 0.3514 0.036 Uiso 1 1 calc GR . . . .
H26C H 0.5751 0.4217 0.2880 0.036 Uiso 1 1 calc GR . . . .
C27 C 0.5859(10) 0.6059(10) 0.4440(5) 0.022(2) Uani 1 1 d . . . . .
H27A H 0.6031 0.6874 0.4602 0.033 Uiso 1 1 calc GR . . . .
H27B H 0.6356 0.5737 0.4701 0.033 Uiso 1 1 calc GR . . . .
H27C H 0.5013 0.5650 0.4423 0.033 Uiso 1 1 calc GR . . . .
C28 C 0.7876(10) 0.6493(10) 0.3699(5) 0.024(2) Uani 1 1 d . . . . .
H28A H 0.8066 0.6322 0.3300 0.036 Uiso 1 1 calc GR . . . .
H28B H 0.8285 0.6139 0.3985 0.036 Uiso 1 1 calc GR . . . .
H28C H 0.8142 0.7325 0.3837 0.036 Uiso 1 1 calc GR . . . .
C29 C 0.2181(9) 0.7687(9) 0.3660(4) 0.0144(19) Uani 1 1 d . U . . .
C30 C 0.1731(9) 0.8637(9) 0.3530(5) 0.016(2) Uani 1 1 d . . . . .
C31 C 0.1615(9) 0.8794(9) 0.2918(5) 0.018(2) Uani 1 1 d . . . . .
C32 C 0.1557(9) 0.8838(9) 0.2369(5) 0.0154(19) Uani 1 1 d . . . . .
C33 C 0.1620(9) 0.8810(9) 0.1753(5) 0.017(2) Uani 1 1 d . . . . .
C34 C 0.2315(9) 0.8163(8) 0.1500(4) 0.0139(19) Uani 1 1 d . . . . .
C35 C 0.2136(9) 0.7271(8) 0.4261(4) 0.0143(19) Uani 1 1 d . . . . .
C36 C 0.3104(9) 0.6997(9) 0.4568(5) 0.016(2) Uani 1 1 d . . . . .
H36 H 0.3818 0.7116 0.4411 0.020 Uiso 1 1 calc R . . . .
C37 C 0.3023(11) 0.6545(11) 0.5108(5) 0.027(3) Uani 1 1 d . . . . .
H37 H 0.3685 0.6372 0.5311 0.033 Uiso 1 1 calc R . . . .
C38 C 0.1967(11) 0.6353(10) 0.5345(5) 0.023(2) Uani 1 1 d . . . . .
H38 H 0.1909 0.6036 0.5701 0.028 Uiso 1 1 calc R . . . .
C39 C 0.0992(10) 0.6636(10) 0.5046(5) 0.021(2) Uani 1 1 d . . . . .
H39 H 0.0277 0.6501 0.5203 0.025 Uiso 1 1 calc R . . . .
C40 C 0.1071(9) 0.7122(10) 0.4513(5) 0.019(2) Uani 1 1 d . . . . .
H40 H 0.0429 0.7345 0.4326 0.022 Uiso 1 1 calc R . . . .
C41 C 0.1447(9) 0.9445(9) 0.3989(5) 0.0153(19) Uani 1 1 d . . . . .
C42 C 0.2159(10) 0.9858(9) 0.4589(5) 0.019(2) Uani 1 1 d . . . . .
H42 H 0.2783 0.9556 0.4712 0.022 Uiso 1 1 calc R . . . .
C43 C 0.1949(10) 1.0692(10) 0.4992(5) 0.022(2) Uani 1 1 d . . . . .
H43 H 0.2428 1.0948 0.5385 0.026 Uiso 1 1 calc R . . . .
C44 C 0.1025(12) 1.1159(11) 0.4818(5) 0.028(2) Uani 1 1 d . . . . .
H44 H 0.0889 1.1731 0.5092 0.033 Uiso 1 1 calc R . . . .
C45 C 0.0306(11) 1.0767(11) 0.4232(5) 0.027(2) Uani 1 1 d . . . . .
H45 H -0.0329 1.1061 0.4116 0.032 Uiso 1 1 calc R . . . .
C46 C 0.0534(10) 0.9940(10) 0.3820(5) 0.021(2) Uani 1 1 d . . . . .
H46 H 0.0070 0.9708 0.3423 0.025 Uiso 1 1 calc R . . . .
C47 C 0.0939(8) 0.9489(9) 0.1411(4) 0.0134(19) Uani 1 1 d . . . . .
C48 C 0.1098(10) 1.0653(10) 0.1632(5) 0.021(2) Uani 1 1 d . . . . .
H48 H 0.1662 1.1033 0.1992 0.026 Uiso 1 1 calc R . . . .
C49 C 0.0440(10) 1.1261(11) 0.1330(5) 0.026(2) Uani 1 1 d . . . . .
H49 H 0.0594 1.2053 0.1474 0.031 Uiso 1 1 calc R . . . .
C50 C -0.0453(11) 1.0694(12) 0.0811(5) 0.029(3) Uani 1 1 d . . . . .
H50 H -0.0930 1.1091 0.0620 0.035 Uiso 1 1 calc R . . . .
C51 C -0.0628(11) 0.9522(12) 0.0577(5) 0.029(3) Uani 1 1 d . . . . .
H51 H -0.1203 0.9146 0.0220 0.035 Uiso 1 1 calc R . . . .
C52 C 0.0052(10) 0.8917(10) 0.0873(5) 0.020(2) Uani 1 1 d . . . . .
H52 H -0.0076 0.8134 0.0718 0.025 Uiso 1 1 calc R . . . .
C53 C 0.2636(9) 0.8247(9) 0.0873(4) 0.017(2) Uani 1 1 d . . . . .
C54 C 0.2971(10) 0.9330(9) 0.0674(5) 0.019(2) Uani 1 1 d . . . . .
H54 H 0.2916 0.9997 0.0908 0.023 Uiso 1 1 calc R . . . .
C55 C 0.3382(10) 0.9383(9) 0.0126(5) 0.021(2) Uani 1 1 d . . . . .
H55 H 0.3624 1.0102 -0.0001 0.026 Uiso 1 1 calc R . . . .
C56 C 0.3445(10) 0.8412(10) -0.0238(5) 0.022(2) Uani 1 1 d . . . . .
H56 H 0.3721 0.8470 -0.0606 0.027 Uiso 1 1 calc R . . . .
C57 C 0.3091(13) 0.7338(11) -0.0047(5) 0.031(3) Uani 1 1 d . . . . .
H57 H 0.3127 0.6670 -0.0288 0.037 Uiso 1 1 calc R . . . .
C58 C 0.2684(11) 0.7265(10) 0.0503(5) 0.025(2) Uani 1 1 d . . . . .
H58 H 0.2439 0.6542 0.0626 0.030 Uiso 1 1 calc R . . . .
N1 N 0.2610(8) 0.7137(7) 0.3234(4) 0.0151(16) Uani 1 1 d . . . . .
N2 N 0.2784(8) 0.7519(8) 0.1829(4) 0.0167(17) Uani 1 1 d . . . . .
Si1 Si 0.1168(3) 0.3820(3) 0.31235(12) 0.0178(6) Uani 1 1 d . . . . .
Si2 Si -0.0308(2) 0.4917(2) 0.17136(13) 0.0173(5) Uani 1 1 d . . . . .
Si3 Si 0.3983(3) 0.4010(2) 0.11768(13) 0.0183(6) Uani 1 1 d . . . . .
Si4 Si 0.5453(3) 1.0176(2) 0.32419(13) 0.0192(6) Uani 1 1 d . U . . .
Si5 Si 0.6429(3) 0.8704(3) 0.18236(12) 0.0185(6) Uani 1 1 d . . . . .
Si6 Si 0.6201(2) 0.5896(2) 0.36502(12) 0.0171(5) Uani 1 1 d . . . . .
U1 U 0.33308(3) 0.66348(3) 0.24903(2) 0.00939(11) Uani 1 1 d . . . . .
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'
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
C2 C1 C5 105.1(8) . . ?
C2 C1 Si1 132.0(7) . . ?
C2 C1 U1 75.1(5) . . ?
C5 C1 Si1 121.1(6) . . ?
C5 C1 U1 75.8(5) . . ?
Si1 C1 U1 125.9(4) . . ?
C1 C2 C3 111.0(8) . . ?
C1 C2 Si2 132.0(7) . . ?
C1 C2 U1 76.2(5) . . ?
C3 C2 Si2 116.4(6) . . ?
C3 C2 U1 76.0(5) . . ?
Si2 C2 U1 122.3(4) . . ?
C2 C3 H3 125.7 . . ?
C2 C3 C4 108.7(8) . . ?
C2 C3 U1 74.5(5) . . ?
C4 C3 H3 125.7 . . ?
C4 C3 U1 77.4(6) . . ?
U1 C3 H3 114.6 . . ?
C3 C4 C5 104.6(8) . . ?
C3 C4 Si3 121.8(7) . . ?
C3 C4 U1 73.4(5) . . ?
C5 C4 Si3 129.8(7) . . ?
C5 C4 U1 73.8(5) . . ?
Si3 C4 U1 134.4(4) . . ?
C1 C5 C4 110.7(8) . . ?
C1 C5 H5 124.7 . . ?
C1 C5 U1 74.4(5) . . ?
C4 C5 H5 124.7 . . ?
C4 C5 U1 76.7(5) . . ?
U1 C5 H5 116.0 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
C16 C15 Si4 130.4(7) . . ?
C16 C15 U1 75.0(5) . . ?
C19 C15 C16 105.9(8) . . ?
C19 C15 Si4 120.8(7) . . ?
C19 C15 U1 74.0(6) . . ?
Si4 C15 U1 130.9(5) . . ?
C15 C16 Si5 131.3(7) . . ?
C15 C16 U1 74.9(5) . . ?
C17 C16 C15 107.2(8) . . ?
C17 C16 Si5 117.7(7) . . ?
C17 C16 U1 72.5(5) . . ?
Si5 C16 U1 134.8(4) . . ?
C16 C17 H17 124.9 . . ?
C16 C17 C18 110.1(8) . . ?
C16 C17 U1 77.7(6) . . ?
C18 C17 H17 124.9 . . ?
C18 C17 U1 75.3(6) . . ?
U1 C17 H17 114.0 . . ?
C17 C18 Si6 124.3(7) . . ?
C17 C18 U1 74.0(5) . . ?
C19 C18 C17 104.8(8) . . ?
C19 C18 Si6 124.7(7) . . ?
C19 C18 U1 75.9(6) . . ?
Si6 C18 U1 136.9(5) . . ?
C15 C19 H19 124.0 . . ?
C15 C19 U1 76.3(6) . . ?
C18 C19 C15 111.9(8) . . ?
C18 C19 H19 124.0 . . ?
C18 C19 U1 74.6(6) . . ?
U1 C19 H19 116.7 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
C30 C29 C35 121.3(9) . . ?
N1 C29 C30 120.1(9) . . ?
N1 C29 C35 118.6(9) . . ?
C29 C30 C41 125.1(9) . . ?
C31 C30 C29 115.3(10) . . ?
C31 C30 C41 119.6(9) . . ?
C32 C31 C30 173.5(12) . . ?
C31 C32 C33 171.8(11) . . ?
C32 C33 C34 118.0(9) . . ?
C32 C33 C47 116.5(9) . . ?
C34 C33 C47 125.5(9) . . ?
C33 C34 C53 122.5(9) . . ?
N2 C34 C33 120.1(9) . . ?
N2 C34 C53 117.3(9) . . ?
C36 C35 C29 121.3(9) . . ?
C36 C35 C40 119.1(9) . . ?
C40 C35 C29 119.5(9) . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(10) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(11) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.5(10) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(10) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 H40 120.4 . . ?
C39 C40 C35 119.3(10) . . ?
C39 C40 H40 120.4 . . ?
C42 C41 C30 122.2(9) . . ?
C46 C41 C30 120.1(9) . . ?
C46 C41 C42 117.3(10) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.3(10) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(10) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(11) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(11) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.3 . . ?
C45 C46 C41 121.3(10) . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C33 121.6(9) . . ?
C48 C47 C52 118.4(9) . . ?
C52 C47 C33 119.9(9) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.5(10) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(12) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.5(11) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(11) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 H52 120.0 . . ?
C51 C52 C47 120.1(11) . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C34 120.9(9) . . ?
C58 C53 C34 119.9(9) . . ?
C58 C53 C54 119.1(9) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.8(10) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 H55 118.9 . . ?
C56 C55 C54 122.2(10) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.0(10) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(11) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 121.1(10) . . ?
C53 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C29 N1 U1 166.8(7) . . ?
C34 N2 U1 167.5(7) . . ?
C6 Si1 C1 109.4(4) . . ?
C6 Si1 C8 108.1(6) . . ?
C7 Si1 C1 113.8(5) . . ?
C7 Si1 C6 106.5(5) . . ?
C7 Si1 C8 109.6(6) . . ?
C8 Si1 C1 109.3(5) . . ?
C9 Si2 C2 106.5(4) . . ?
C10 Si2 C2 116.6(5) . . ?
C10 Si2 C9 110.2(5) . . ?
C11 Si2 C2 108.0(5) . . ?
C11 Si2 C9 108.4(5) . . ?
C11 Si2 C10 107.0(6) . . ?
C12 Si3 C4 109.1(5) . . ?
C12 Si3 C13 109.8(6) . . ?
C13 Si3 C4 117.3(5) . . ?
C14 Si3 C4 107.3(5) . . ?
C14 Si3 C12 109.0(7) . . ?
C14 Si3 C13 104.1(7) . . ?
C15 Si4 C21 107.5(5) . . ?
C20 Si4 C15 107.2(5) . . ?
C20 Si4 C21 107.1(6) . . ?
C22 Si4 C15 115.3(5) . . ?
C22 Si4 C20 109.2(6) . . ?
C22 Si4 C21 110.2(6) . . ?
C23 Si5 C16 104.5(5) . . ?
C23 Si5 C24 108.6(6) . . ?
C24 Si5 C16 116.0(5) . . ?
C25 Si5 C16 112.1(4) . . ?
C25 Si5 C23 108.9(5) . . ?
C25 Si5 C24 106.6(5) . . ?
C26 Si6 C18 115.7(5) . . ?
C27 Si6 C18 111.2(5) . . ?
C27 Si6 C26 109.1(5) . . ?
C28 Si6 C18 104.4(5) . . ?
C28 Si6 C26 107.0(5) . . ?
C28 Si6 C27 109.2(5) . . ?
C1 U1 C3 48.8(3) . . ?
C1 U1 C4 49.7(3) . . ?
C1 U1 C5 29.8(3) . . ?
C1 U1 C15 154.3(3) . . ?
C1 U1 C16 147.3(3) . . ?
C2 U1 C1 28.7(2) . . ?
C2 U1 C3 29.5(3) . . ?
C2 U1 C4 48.4(3) . . ?
C2 U1 C5 47.3(3) . . ?
C2 U1 C15 177.0(3) . . ?
C2 U1 C16 149.4(3) . . ?
C2 U1 C19 153.2(3) . . ?
C3 U1 C4 29.2(3) . . ?
C3 U1 C5 47.7(3) . . ?
C3 U1 C15 149.4(3) . . ?
C3 U1 C16 120.0(3) . . ?
C5 U1 C4 29.5(3) . . ?
C5 U1 C15 135.3(3) . . ?
C5 U1 C16 117.7(3) . . ?
C15 U1 C4 132.4(3) . . ?
C15 U1 C16 30.0(3) . . ?
C16 U1 C4 104.2(3) . . ?
C17 U1 C1 118.2(3) . . ?
C17 U1 C2 132.0(3) . . ?
C17 U1 C3 108.8(3) . . ?
C17 U1 C4 83.9(3) . . ?
C17 U1 C5 89.4(3) . . ?
C17 U1 C15 49.4(3) . . ?
C17 U1 C16 29.8(3) . . ?
C17 U1 C18 30.6(3) . . ?
C17 U1 C19 48.6(3) . . ?
C18 U1 C1 106.7(3) . . ?
C18 U1 C2 132.7(3) . . ?
C18 U1 C3 124.7(3) . . ?
C18 U1 C4 95.5(3) . . ?
C18 U1 C5 85.9(3) . . ?
C18 U1 C15 50.1(3) . . ?
C18 U1 C16 50.2(3) . . ?
C18 U1 C19 29.5(3) . . ?
C19 U1 C1 124.6(3) . . ?
C19 U1 C3 154.2(3) . . ?
C19 U1 C4 125.1(3) . . ?
C19 U1 C5 112.3(3) . . ?
C19 U1 C15 29.8(3) . . ?
C19 U1 C16 48.8(3) . . ?
N1 U1 C1 86.2(3) . . ?
N1 U1 C2 95.1(3) . . ?
N1 U1 C3 124.2(3) . . ?
N1 U1 C4 135.8(3) . . ?
N1 U1 C5 109.5(3) . . ?
N1 U1 C15 85.4(3) . . ?
N1 U1 C16 115.5(3) . . ?
N1 U1 C17 122.6(3) . . ?
N1 U1 C18 95.3(3) . . ?
N1 U1 C19 74.4(3) . . ?
N2 U1 C1 116.3(3) . . ?
N2 U1 C2 87.6(3) . . ?
N2 U1 C3 77.1(3) . . ?
N2 U1 C4 99.1(3) . . ?
N2 U1 C5 124.7(3) . . ?
N2 U1 C15 89.4(3) . . ?
N2 U1 C16 83.6(3) . . ?
N2 U1 C17 108.2(3) . . ?
N2 U1 C18 133.7(3) . . ?
N2 U1 C19 118.7(3) . . ?
N2 U1 N1 103.7(3) . . ?
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
C1 C2 1.372(12) . ?
C1 C5 1.429(13) . ?
C1 Si1 1.874(9) . ?
C1 U1 2.772(8) . ?
C2 C3 1.409(13) . ?
C2 Si2 1.951(9) . ?
C2 U1 2.758(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(13) . ?
C3 U1 2.777(10) . ?
C4 C5 1.431(13) . ?
C4 Si3 1.883(10) . ?
C4 U1 2.828(9) . ?
C5 H5 0.9300 . ?
C5 U1 2.790(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si1 1.867(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si1 1.865(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si1 1.873(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 Si2 1.875(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 Si2 1.875(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 Si2 1.873(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 Si3 1.863(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 Si3 1.866(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si3 1.861(12) . ?
C15 C16 1.449(13) . ?
C15 C19 1.429(13) . ?
C15 Si4 1.871(10) . ?
C15 U1 2.795(10) . ?
C16 C17 1.422(13) . ?
C16 Si5 1.889(10) . ?
C16 U1 2.797(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.447(12) . ?
C17 U1 2.731(10) . ?
C18 C19 1.405(14) . ?
C18 Si6 1.870(10) . ?
C18 U1 2.748(10) . ?
C19 H19 0.9300 . ?
C19 U1 2.765(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si4 1.870(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si4 1.876(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.869(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si5 1.872(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si5 1.874(13) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si5 1.858(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 Si6 1.866(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 Si6 1.861(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 Si6 1.858(11) . ?
C29 C30 1.445(14) . ?
C29 C35 1.494(13) . ?
C29 N1 1.332(13) . ?
C30 C31 1.394(14) . ?
C30 C41 1.469(15) . ?
C31 C32 1.227(14) . ?
C32 C33 1.383(14) . ?
C33 C34 1.410(15) . ?
C33 C47 1.503(14) . ?
C34 C53 1.508(13) . ?
C34 N2 1.316(13) . ?
C35 C36 1.382(14) . ?
C35 C40 1.412(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(17) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(16) . ?
C39 H39 0.9300 . ?
C39 C40 1.397(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.412(14) . ?
C41 C46 1.398(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.368(16) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(17) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(16) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(16) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(16) . ?
C47 C52 1.415(14) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(16) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(17) . ?
C50 H50 0.9300 . ?
C50 C51 1.395(19) . ?
C51 H51 0.9300 . ?
C51 C52 1.385(16) . ?
C52 H52 0.9300 . ?
C53 C54 1.406(14) . ?
C53 C58 1.381(16) . ?
C54 H54 0.9300 . ?
C54 C55 1.380(15) . ?
C55 H55 0.9300 . ?
C55 C56 1.370(17) . ?
C56 H56 0.9300 . ?
C56 C57 1.390(16) . ?
C57 H57 0.9300 . ?
C57 C58 1.382(15) . ?
C58 H58 0.9300 . ?
N1 U1 2.068(8) . ?
N2 U1 2.066(8) . ?
