#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:48:12 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710614.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_7710614
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         'C45 H62 N2 Si4 U, C6 H6'
_chemical_formula_sum            'C51 H68 N2 Si4 U'
_chemical_formula_weight         1059.46
_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             2021-04-21
_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                93.068(2)
_cell_angle_beta                 92.354(2)
_cell_angle_gamma                108.278(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1296(3)
_cell_length_b                   11.5631(3)
_cell_length_c                   20.5536(2)
_cell_measurement_reflns_used    25698
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.1950
_cell_measurement_theta_min      4.0020
_cell_volume                     2503.37(10)
_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      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    104.00 130.00   0.50    0.08    --  104.75  30.00 150.00   52
  2  ω    144.00 178.00   0.50    0.08    --  104.75  30.00 150.00   68
  3  ω     70.00  95.00   0.50    0.05    --   46.95 134.00-140.00   50
  4  ω     90.00 116.00   0.50    0.05    --   46.95 135.00  38.00   52
  5  ω    -24.00  29.00   0.50    0.05    --  -46.95  19.00  30.00  106
  6  ω    -69.00 -30.00   0.50    0.08    -- -102.00  61.00  90.00   78
  7  ω    -60.00 -34.00   0.50    0.08    -- -102.00  61.00  60.00   52
  8  ω   -103.00 -64.00   0.50    0.08    -- -102.00  77.00   0.00   78
  9  ω    -66.00 -41.00   0.50    0.08    -- -102.00  61.00-180.00   50
 10  ω    -23.00  28.00   0.50    0.05    --  -46.95  19.00 -90.00  102
 11  ω    114.00 139.00   0.50    0.08    --  104.75 135.00  38.00   50
 12  ω    144.00 173.00   0.50    0.08    --  104.75 125.00 -30.00   58
 13  ω     92.00 178.00   0.50    0.08    --  104.75 125.00   0.00  172
 14  ω     87.00 124.00   0.50    0.08    --  104.75 125.00 -30.00   74
 15  ω     80.00 177.00   0.50    0.08    --  104.75 125.00  90.00  194
 16  ω     76.00 160.00   0.50    0.08    --  104.75 125.00-120.00  168
 17  ω     81.00 133.00   0.50    0.08    --  104.75 134.00-140.00  104
 18  ω    -24.00  21.00   0.50    0.05    --   46.95 -19.00 -30.00   90
 19  ω     38.00  66.00   0.50    0.08    --  104.75 -61.00-180.00   56
 20  ω     70.00 105.00   0.50    0.08    --  104.75 -77.00 -60.00   70
 21  ω     33.00  61.00   0.50    0.08    --  104.75 -77.00 -60.00   56
 22  ω     32.00  73.00   0.50    0.08    --  104.75 -61.00 -30.00   82
 23  ω     44.00  72.00   0.50    0.08    --  104.75 -61.00 150.00   56
 24  ω     78.00 109.00   0.50    0.08    --  104.75 -94.00   0.00   62
 25  ω     85.00 122.00   0.50    0.08    --  104.75-135.00 -26.00   74
 26  ω     58.00  83.00   0.50    0.05    --   46.95-135.00 -26.00   50
 27  ω     50.00 104.00   0.50    0.08    --  104.75 -94.00  90.00  108
 28  ω     90.00 124.00   0.50    0.08    --  104.75-134.00 152.00   68
 29  ω     38.00 106.00   0.50    0.08    --  104.75 -94.00 150.00  136
 30  ω     38.00 100.00   0.50    0.05    --   46.95-134.00 152.00  124
 31  ω    -82.00 -56.00   0.50    0.05    --  -46.95 135.00  38.00   52
 32  ω   -123.00 -87.00   0.50    0.08    -- -102.00 134.00-140.00   72
 33  ω    -80.00 -47.00   0.50    0.08    -- -102.00 134.00-140.00   66
 34  ω    -82.00 -57.00   0.50    0.05    --  -46.95 134.00-140.00   50
 35  ω   -123.00 -30.00   0.50    0.08    -- -102.00 135.00  38.00  186
 36  ω   -169.00-104.00   0.50    0.08    -- -102.00 -15.00 -90.00  130
 37  ω   -168.00-142.00   0.50    0.08    -- -102.00 -61.00-180.00   52
 38  ω   -124.00 -86.00   0.50    0.08    -- -102.00 -61.00-180.00   76
 39  ω   -118.00 -24.00   0.50    0.05    --  -46.95 -77.00 -30.00  188
 40  ω   -172.00 -89.00   0.50    0.08    -- -102.00 -45.00  30.00  166
 41  ω   -117.00 -79.00   0.50    0.05    --  -46.95-125.00   0.00   76
 42  ω   -119.00 -67.00   0.50    0.05    --  -46.95-135.00 -26.00  104
 43  ω   -174.00-149.00   0.50    0.08    -- -102.00 -94.00 -90.00   50
 44  ω   -139.00 -97.00   0.50    0.08    -- -102.00 -94.00 -90.00   84
 45  ω   -144.00-119.00   0.50    0.08    -- -102.00-135.00 -26.00   50
 46  ω    -94.00 -66.00   0.50    0.05    --  -46.95-134.00 152.00   56
 47  ω   -145.00-120.00   0.50    0.08    -- -102.00-134.00 152.00   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      -0.0049900000
_diffrn_orient_matrix_UB_12      0.0013064000
_diffrn_orient_matrix_UB_13      0.0748203000
_diffrn_orient_matrix_UB_21      0.1412502000
_diffrn_orient_matrix_UB_22      0.0767738000
_diffrn_orient_matrix_UB_23      0.0075296000
_diffrn_orient_matrix_UB_31      -0.0367880000
_diffrn_orient_matrix_UB_32      0.1178472000
_diffrn_orient_matrix_UB_33      0.0005454000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34664
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.584
_diffrn_reflns_theta_min         4.036
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73446
_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    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.849
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         10052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0402
_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)+(0.0376P)²+12.7437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9412
_reflns_number_total             10052
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01730j2.cif
_cod_data_source_block           compound11
_cod_depositor_comments
'Adding full bibliography for 7710605--7710617.cif.'
_cod_database_code               7710614
_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   0.426
_shelx_estimated_absorpt_t_min   0.426
_diffrn_oxdiff_digest_frames
;
011a884470229bde7ce3f3bd455b4573f0000599111
;
_diffrn_oxdiff_digest_hkl
;
01365495b950ed6e092db1ad0c70b9696ce685
;
_reflns_odcompleteness_completeness 99.87
_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.a Ternary CH refined with riding coordinates:
 C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C40(H40), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51)
2.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), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_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 1.337
_oxdiff_exptl_absorpt_empirical_full_min 0.650
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 0.47507(2) 0.63078(2) 0.25368(2) 0.01522(7) Uani 1 1 d . . . . .
Si1 Si 0.55812(15) 0.29595(13) 0.22939(7) 0.0204(3) Uani 1 1 d . . . . .
Si2 Si 0.62704(14) 0.72612(13) 0.07782(7) 0.0193(3) Uani 1 1 d . . . . .
Si3 Si 0.66622(14) 0.66019(14) 0.43406(7) 0.0213(3) Uani 1 1 d . . . . .
Si4 Si 0.15078(14) 0.63272(14) 0.35125(8) 0.0222(3) Uani 1 1 d . . . . .
N1 N 0.2816(4) 0.5489(4) 0.1851(2) 0.0189(9) Uani 1 1 d . . . . .
N2 N -0.0529(5) 0.3675(4) 0.0708(3) 0.0285(11) Uani 1 1 d . . . . .
C1 C 0.5873(5) 0.4597(5) 0.2102(3) 0.0188(10) Uani 1 1 d . . . . .
C2 C 0.5485(5) 0.5077(5) 0.1536(3) 0.0175(10) Uani 1 1 d . . . . .
H2 H 0.4836 0.4636 0.1234 0.021 Uiso 1 1 calc R . . . .
C3 C 0.6222(5) 0.6321(5) 0.1493(3) 0.0194(10) Uani 1 1 d . . . . .
C4 C 0.7090(5) 0.6619(5) 0.2058(3) 0.0200(11) Uani 1 1 d . . . . .
H4 H 0.7708 0.7369 0.2164 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6848(5) 0.5587(5) 0.2425(3) 0.0195(11) Uani 1 1 d . . . . .
H5 H 0.7267 0.5558 0.2822 0.023 Uiso 1 1 calc R . . . .
C6 C 0.6614(6) 0.2957(6) 0.3030(3) 0.0286(13) Uani 1 1 d . . . . .
H6A H 0.7470 0.3441 0.2966 0.043 Uiso 1 1 calc GR . . . .
H6B H 0.6587 0.2135 0.3099 0.043 Uiso 1 1 calc GR . . . .
H6C H 0.6318 0.3294 0.3404 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.6140(7) 0.2214(6) 0.1602(3) 0.0356(15) Uani 1 1 d . . . . .
H7A H 0.5589 0.2148 0.1220 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.6133 0.1414 0.1709 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.6987 0.2694 0.1518 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.3903(6) 0.2066(5) 0.2413(3) 0.0276(13) Uani 1 1 d . . . . .
H8A H 0.3608 0.2434 0.2777 0.041 Uiso 1 1 calc GR . . . .
H8B H 0.3848 0.1243 0.2496 0.041 Uiso 1 1 calc GR . . . .
H8C H 0.3386 0.2063 0.2027 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.7352(6) 0.6845(5) 0.0197(3) 0.0233(11) Uani 1 1 d . . . . .
H9A H 0.8180 0.7018 0.0410 0.035 Uiso 1 1 calc GR . . . .
H9B H 0.7410 0.7313 -0.0179 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.7020 0.5991 0.0063 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.4663(6) 0.6888(6) 0.0361(3) 0.0276(12) Uani 1 1 d . . . . .
H10A H 0.4329 0.6025 0.0252 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.4720 0.7315 -0.0031 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.4111 0.7132 0.0646 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.6921(5) 0.8935(5) 0.1029(3) 0.0219(11) Uani 1 1 d . . . . .
H11A H 0.6306 0.9182 0.1265 0.033 Uiso 1 1 calc GR . . . .
H11B H 0.7108 0.9388 0.0648 0.033 Uiso 1 1 calc GR . . . .
H11C H 0.7682 0.9091 0.1303 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.5125(5) 0.6084(5) 0.3840(3) 0.0171(10) Uani 1 1 d . . . . .
C13 C 0.4240(5) 0.6739(5) 0.3799(3) 0.0193(11) Uani 1 1 d . . . . .
H13 H 0.4415 0.7553 0.3946 0.023 Uiso 1 1 calc R . . . .
C14 C 0.3052(5) 0.5993(5) 0.3505(3) 0.0216(11) Uani 1 1 d . . . . .
C15 C 0.3200(5) 0.4814(5) 0.3378(3) 0.0194(10) Uani 1 1 d . . . . .
H15 H 0.2573 0.4124 0.3193 0.023 Uiso 1 1 calc R . . . .
C16 C 0.4429(5) 0.4867(5) 0.3573(3) 0.0205(11) Uani 1 1 d . . . . .
H16 H 0.4752 0.4217 0.3538 0.025 Uiso 1 1 calc R . . . .
C17 C 0.6914(6) 0.5247(6) 0.4713(3) 0.0306(13) Uani 1 1 d . . . . .
H17A H 0.6186 0.4839 0.4945 0.046 Uiso 1 1 calc GR . . . .
H17B H 0.7651 0.5513 0.5010 0.046 Uiso 1 1 calc GR . . . .
H17C H 0.7034 0.4695 0.4375 0.046 Uiso 1 1 calc GR . . . .
C18 C 0.8092(6) 0.7367(6) 0.3886(3) 0.0283(13) Uani 1 1 d . . . . .
H18A H 0.8431 0.6762 0.3703 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.8722 0.7933 0.4181 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.7854 0.7797 0.3542 0.042 Uiso 1 1 calc GR . . . .
C19 C 0.6487(6) 0.7712(6) 0.4995(3) 0.0314(13) Uani 1 1 d . . . . .
H19A H 0.6374 0.8410 0.4801 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.7234 0.7966 0.5285 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.5762 0.7330 0.5235 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.0862(6) 0.5912(7) 0.4321(3) 0.0365(15) Uani 1 1 d . . . . .
H20A H 0.0674 0.5050 0.4355 0.055 Uiso 1 1 calc GR . . . .
H20B H 0.0102 0.6128 0.4362 0.055 Uiso 1 1 calc GR . . . .
H20C H 0.1479 0.6346 0.4662 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.1730(6) 0.7988(6) 0.3444(4) 0.0358(15) Uani 1 1 d . . . . .
H21A H 0.2278 0.8455 0.3802 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.0923 0.8124 0.3452 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.2104 0.8237 0.3040 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.0346(6) 0.5415(6) 0.2852(3) 0.0313(13) Uani 1 1 d . . . . .
H22A H 0.0405 0.5881 0.2475 0.047 Uiso 1 1 calc GR . . . .
H22B H -0.0496 0.5220 0.3002 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.0530 0.4675 0.2739 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.6071(5) 0.9536(5) 0.3313(3) 0.0194(11) Uani 1 1 d . . . . .
C24 C 0.5015(6) 0.9802(5) 0.3542(3) 0.0262(12) Uani 1 1 d . . . . .
H24 H 0.4237 0.9499 0.3306 0.031 Uiso 1 1 calc R . . . .
C25 C 0.5121(7) 1.0515(6) 0.4119(3) 0.0364(16) Uani 1 1 d . . . . .
H25 H 0.4406 1.0668 0.4271 0.044 Uiso 1 1 calc R . . . .
C26 C 0.6262(8) 1.0997(6) 0.4470(3) 0.0368(16) Uani 1 1 d . . . . .
H26 H 0.6323 1.1469 0.4858 0.044 Uiso 1 1 calc R . . . .
C27 C 0.7330(7) 1.0770(6) 0.4236(3) 0.0351(15) Uani 1 1 d . . . . .
H27 H 0.8113 1.1107 0.4464 0.042 Uiso 1 1 calc R . . . .
C28 C 0.7235(6) 1.0045(5) 0.3665(3) 0.0267(12) Uani 1 1 d . . . . .
H28 H 0.7953 0.9897 0.3515 0.032 Uiso 1 1 calc R . . . .
C29 C 0.5974(5) 0.8778(5) 0.2692(3) 0.0206(11) Uani 1 1 d . . . . .
H29 H 0.6751 0.9029 0.2456 0.025 Uiso 1 1 calc R . . . .
C30 C 0.4887(5) 0.8463(5) 0.2281(3) 0.0197(11) Uani 1 1 d . . . . .
C31 C 0.3826(5) 0.7831(5) 0.2013(3) 0.0181(10) Uani 1 1 d . . . . .
C32 C 0.2671(5) 0.7441(5) 0.1636(3) 0.0184(10) Uani 1 1 d . . . . .
C33 C 0.2200(6) 0.8351(5) 0.1332(3) 0.0214(11) Uani 1 1 d . . . . .
C34 C 0.3068(6) 0.9390(5) 0.1096(3) 0.0245(12) Uani 1 1 d . . . . .
H34 H 0.3930 0.9492 0.1142 0.029 Uiso 1 1 calc R . . . .
C35 C 0.2670(6) 1.0270(5) 0.0796(3) 0.0259(12) Uani 1 1 d . . . . .
H35 H 0.3266 1.0949 0.0648 0.031 Uiso 1 1 calc R . . . .
C36 C 0.1387(6) 1.0139(5) 0.0716(3) 0.0272(12) Uani 1 1 d . . . . .
H36 H 0.1118 1.0715 0.0506 0.033 Uiso 1 1 calc R . . . .
C37 C 0.0510(6) 0.9130(5) 0.0955(3) 0.0283(13) Uani 1 1 d . . . . .
H37 H -0.0350 0.9038 0.0910 0.034 Uiso 1 1 calc R . . . .
C38 C 0.0913(5) 0.8262(5) 0.1259(3) 0.0229(11) Uani 1 1 d . . . . .
H38 H 0.0312 0.7601 0.1419 0.028 Uiso 1 1 calc R . . . .
C39 C 0.2126(5) 0.6154(5) 0.1546(3) 0.0198(11) Uani 1 1 d . . . . .
C40 C 0.1011(6) 0.5531(5) 0.1159(3) 0.0237(11) Uani 1 1 d . . . . .
H40 H 0.0567 0.5985 0.0955 0.028 Uiso 1 1 calc R . . . .
C41 C 0.0551(5) 0.4266(5) 0.1072(3) 0.0214(11) Uani 1 1 d . . . . .
C42 C 0.1291(5) 0.3606(5) 0.1385(3) 0.0194(10) Uani 1 1 d . . . . .
H42 H 0.1049 0.2758 0.1334 0.023 Uiso 1 1 calc R . . . .
C43 C 0.2355(5) 0.4259(5) 0.1757(3) 0.0176(10) Uani 1 1 d . . . . .
H43 H 0.2805 0.3817 0.1967 0.021 Uiso 1 1 calc R . . . .
C44 C -0.1406(6) 0.4336(5) 0.0536(3) 0.0275(13) Uani 1 1 d . . . . .
H44A H -0.1652 0.4671 0.0927 0.041 Uiso 1 1 calc GR . . . .
H44B H -0.2145 0.3787 0.0300 0.041 Uiso 1 1 calc GR . . . .
H44C H -0.0999 0.4985 0.0269 0.041 Uiso 1 1 calc GR . . . .
C45 C -0.0969(6) 0.2354(5) 0.0604(3) 0.0273(12) Uani 1 1 d . . . . .
H45A H -0.0289 0.2079 0.0460 0.041 Uiso 1 1 calc GR . . . .
H45B H -0.1660 0.2108 0.0278 0.041 Uiso 1 1 calc GR . . . .
H45C H -0.1250 0.2001 0.1005 0.041 Uiso 1 1 calc GR . . . .
C46 C 1.0514(7) 0.8118(7) 0.7329(4) 0.0383(15) Uani 1 1 d . . . . .
H46 H 1.1015 0.7778 0.7579 0.046 Uiso 1 1 calc R . . . .
C47 C 1.0163(7) 0.7689(7) 0.6690(4) 0.0406(16) Uani 1 1 d . . . . .
H47 H 1.0442 0.7075 0.6506 0.049 Uiso 1 1 calc R . . . .
C48 C 0.9391(7) 0.8175(6) 0.6321(4) 0.0421(17) Uani 1 1 d . . . . .
H48 H 0.9131 0.7872 0.5893 0.051 Uiso 1 1 calc R . . . .
C49 C 0.9013(8) 0.9110(7) 0.6595(4) 0.0454(18) Uani 1 1 d . . . . .
H49 H 0.8518 0.9455 0.6344 0.054 Uiso 1 1 calc R . . . .
C50 C 0.9362(8) 0.9541(7) 0.7240(4) 0.0434(17) Uani 1 1 d . . . . .
H50 H 0.9082 1.0154 0.7425 0.052 Uiso 1 1 calc R . . . .
C51 C 1.0125(7) 0.9057(6) 0.7606(4) 0.0395(16) Uani 1 1 d . . . . .
H51 H 1.0379 0.9355 0.8036 0.047 Uiso 1 1 calc R . . . .
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
N1 U1 C2 77.56(16) . . ?
N1 U1 C3 91.90(16) . . ?
N1 U1 C4 121.83(16) . . ?
N1 U1 C5 124.55(16) . . ?
N1 U1 C12 128.38(16) . . ?
N1 U1 C13 111.05(16) . . ?
N1 U1 C14 81.90(16) . . ?
N1 U1 C16 105.20(16) . . ?
N1 U1 C29 120.93(15) . . ?
N1 U1 C30 90.85(16) . . ?
N1 U1 C31 62.37(16) . . ?
C2 U1 C3 30.11(15) . . ?
C2 U1 C4 48.99(16) . . ?
C2 U1 C14 142.45(16) . . ?
C2 U1 C16 106.75(15) . . ?
C2 U1 C29 115.99(16) . . ?
C3 U1 C14 172.07(17) . . ?
C4 U1 C3 30.26(16) . . ?
C4 U1 C14 154.60(16) . . ?
C4 U1 C29 75.10(16) . . ?
C5 U1 C2 48.76(16) . . ?
C5 U1 C3 49.75(16) . . ?
C5 U1 C4 29.77(16) . . ?
C5 U1 C12 84.36(16) . . ?
C5 U1 C13 113.63(16) . . ?
C5 U1 C14 130.78(16) . . ?
C5 U1 C16 81.89(16) . . ?
C5 U1 C29 97.51(16) . . ?
C12 U1 C2 126.35(15) . . ?
C12 U1 C3 132.89(16) . . ?
C12 U1 C4 104.00(16) . . ?
C12 U1 C14 50.62(16) . . ?
C12 U1 C16 30.56(16) . . ?
C12 U1 C29 91.06(16) . . ?
C13 U1 C2 155.09(15) . . ?
C13 U1 C3 156.95(16) . . ?
C13 U1 C4 127.07(16) . . ?
C13 U1 C12 30.15(15) . . ?
C13 U1 C14 29.99(17) . . ?
C13 U1 C16 48.91(16) . . ?
C13 U1 C29 80.54(16) . . ?
C16 U1 C3 128.52(16) . . ?
C16 U1 C4 110.21(16) . . ?
C16 U1 C14 49.55(16) . . ?
C16 U1 C29 121.61(16) . . ?
C29 U1 C3 85.89(16) . . ?
C29 U1 C14 101.52(17) . . ?
C30 U1 C2 112.45(16) . . ?
C30 U1 C3 86.13(17) . . ?
C30 U1 C4 90.32(17) . . ?
C30 U1 C5 118.78(17) . . ?
C30 U1 C12 112.74(16) . . ?
C30 U1 C13 91.23(16) . . ?
C30 U1 C14 98.85(17) . . ?
C30 U1 C16 140.01(17) . . ?
C30 U1 C29 30.08(17) . . ?
C30 U1 C31 28.67(18) . . ?
C31 U1 C2 106.43(16) . . ?
C31 U1 C3 90.52(16) . . ?
C31 U1 C4 107.55(16) . . ?
C31 U1 C5 137.01(16) . . ?
C31 U1 C12 127.03(16) . . ?
C31 U1 C13 98.09(16) . . ?
C31 U1 C14 90.97(16) . . ?
C31 U1 C16 140.52(16) . . ?
C31 U1 C29 58.64(16) . . ?
C6 Si1 C1 107.7(3) . . ?
C7 Si1 C1 106.6(3) . . ?
C7 Si1 C6 107.3(3) . . ?
C7 Si1 C8 108.7(3) . . ?
C8 Si1 C1 115.7(3) . . ?
C8 Si1 C6 110.5(3) . . ?
C3 Si2 C9 106.6(2) . . ?
C3 Si2 C11 111.3(3) . . ?
C10 Si2 C3 110.6(3) . . ?
C10 Si2 C9 108.7(3) . . ?
C10 Si2 C11 110.5(3) . . ?
C11 Si2 C9 109.1(3) . . ?
C12 Si3 C17 108.6(3) . . ?
C12 Si3 C18 115.3(3) . . ?
C17 Si3 C18 108.3(3) . . ?
C19 Si3 C12 106.1(3) . . ?
C19 Si3 C17 110.0(3) . . ?
C19 Si3 C18 108.5(3) . . ?
C20 Si4 C14 106.4(3) . . ?
C20 Si4 C21 107.7(3) . . ?
C20 Si4 C22 109.3(3) . . ?
C21 Si4 C14 111.9(3) . . ?
C22 Si4 C14 112.1(3) . . ?
C22 Si4 C21 109.3(3) . . ?
C39 N1 U1 126.8(3) . . ?
C43 N1 U1 116.2(3) . . ?
C43 N1 C39 117.0(5) . . ?
C41 N2 C44 119.2(5) . . ?
C41 N2 C45 121.3(5) . . ?
C45 N2 C44 118.1(5) . . ?
Si1 C1 U1 131.1(3) . . ?
C2 C1 U1 73.3(3) . . ?
C2 C1 Si1 129.5(4) . . ?
C5 C1 U1 73.1(3) . . ?
C5 C1 Si1 123.2(4) . . ?
C5 C1 C2 105.1(5) . . ?
U1 C2 H2 115.1 . . ?
C1 C2 U1 76.8(3) . . ?
C1 C2 H2 124.5 . . ?
C1 C2 C3 111.0(5) . . ?
C3 C2 U1 75.5(3) . . ?
C3 C2 H2 124.5 . . ?
Si2 C3 U1 124.8(2) . . ?
C2 C3 U1 74.4(3) . . ?
C2 C3 Si2 127.0(4) . . ?
C2 C3 C4 105.3(5) . . ?
C4 C3 U1 74.7(3) . . ?
C4 C3 Si2 126.7(4) . . ?
U1 C4 H4 116.8 . . ?
C3 C4 U1 75.0(3) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 U1 74.4(3) . . ?
C5 C4 C3 108.4(5) . . ?
C5 C4 H4 125.8 . . ?
U1 C5 H5 114.1 . . ?
C1 C5 U1 77.1(3) . . ?
C1 C5 H5 124.9 . . ?
C4 C5 U1 75.8(3) . . ?
C4 C5 C1 110.1(5) . . ?
C4 C5 H5 124.9 . . ?
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 U1 127.3(2) . . ?
C13 C12 U1 74.9(3) . . ?
C13 C12 Si3 125.2(4) . . ?
C13 C12 C16 104.6(5) . . ?
C16 C12 U1 75.0(3) . . ?
C16 C12 Si3 128.2(4) . . ?
U1 C13 H13 116.3 . . ?
C12 C13 U1 74.9(3) . . ?
C12 C13 H13 124.3 . . ?
C12 C13 C14 111.4(5) . . ?
C14 C13 U1 76.1(3) . . ?
C14 C13 H13 124.3 . . ?
Si4 C14 U1 129.1(3) . . ?
C13 C14 U1 73.9(3) . . ?
C13 C14 Si4 126.7(4) . . ?
C13 C14 C15 105.1(5) . . ?
C15 C14 U1 75.1(3) . . ?
C15 C14 Si4 125.9(4) . . ?
U1 C15 H15 117.3 . . ?
C14 C15 U1 74.8(3) . . ?
C14 C15 H15 125.3 . . ?
C16 C15 U1 74.4(3) . . ?
C16 C15 C14 109.3(5) . . ?
C16 C15 H15 125.3 . . ?
U1 C16 H16 116.0 . . ?
C12 C16 U1 74.4(3) . . ?
C12 C16 H16 125.2 . . ?
C15 C16 U1 76.3(3) . . ?
C15 C16 C12 109.5(5) . . ?
C15 C16 H16 125.2 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C24 C23 C29 121.0(5) . . ?
C28 C23 C24 118.3(5) . . ?
C28 C23 C29 120.6(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(6) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(6) . . ?
C27 C28 H28 119.7 . . ?
U1 C29 H29 112.6 . . ?
C23 C29 U1 124.3(4) . . ?
C23 C29 H29 112.6 . . ?
C30 C29 U1 66.4(3) . . ?
C30 C29 C23 120.7(5) . . ?
C30 C29 H29 112.6 . . ?
C29 C30 U1 83.5(3) . . ?
C31 C30 U1 76.9(3) . . ?
C31 C30 C29 159.4(6) . . ?
C30 C31 U1 74.4(3) . . ?
C30 C31 C32 163.7(5) . . ?
C32 C31 U1 121.6(4) . . ?
C31 C32 C33 119.4(5) . . ?
C31 C32 C39 114.1(5) . . ?
C39 C32 C33 126.3(5) . . ?
C34 C33 C32 119.6(5) . . ?
C38 C33 C32 124.1(5) . . ?
C38 C33 C34 116.3(5) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(5) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 118.9(5) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(6) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 119.0 . . ?
C37 C38 C33 122.0(5) . . ?
C37 C38 H38 119.0 . . ?
N1 C39 C32 115.0(5) . . ?
N1 C39 C40 119.6(5) . . ?
C40 C39 C32 125.3(5) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.5(5) . . ?
C41 C40 H40 118.7 . . ?
N2 C41 C40 122.2(5) . . ?
N2 C41 C42 121.2(5) . . ?
C40 C41 C42 116.6(5) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 C41 118.1(5) . . ?
C43 C42 H42 120.9 . . ?
N1 C43 C42 126.1(5) . . ?
N1 C43 H43 116.9 . . ?
C42 C43 H43 116.9 . . ?
N2 C44 H44A 109.5 . . ?
N2 C44 H44B 109.5 . . ?
N2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
N2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C51 120.5(7) . . ?
C51 C46 H46 119.7 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(7) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.5(7) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.7(7) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.7(7) . . ?
C51 C50 H50 120.1 . . ?
C46 C51 H51 120.2 . . ?
C50 C51 C46 119.6(8) . . ?
C50 C51 H51 120.2 . . ?
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 N1 2.419(4) . ?
U1 C2 2.735(5) . ?
U1 C3 2.749(5) . ?
U1 C4 2.745(5) . ?
U1 C5 2.728(5) . ?
U1 C12 2.732(5) . ?
U1 C13 2.732(5) . ?
U1 C14 2.761(6) . ?
U1 C16 2.741(5) . ?
U1 C29 2.747(5) . ?
U1 C30 2.533(5) . ?
U1 C31 2.563(5) . ?
Si1 C1 1.885(5) . ?
Si1 C6 1.863(6) . ?
Si1 C7 1.852(6) . ?
Si1 C8 1.863(6) . ?
Si2 C3 1.867(6) . ?
Si2 C9 1.878(6) . ?
Si2 C10 1.864(6) . ?
Si2 C11 1.876(5) . ?
Si3 C12 1.869(6) . ?
Si3 C17 1.872(6) . ?
Si3 C18 1.874(7) . ?
Si3 C19 1.867(6) . ?
Si4 C14 1.877(6) . ?
Si4 C20 1.864(7) . ?
Si4 C21 1.872(6) . ?
Si4 C22 1.864(7) . ?
N1 C39 1.398(7) . ?
N1 C43 1.352(7) . ?
N2 C41 1.351(8) . ?
N2 C44 1.460(7) . ?
N2 C45 1.451(8) . ?
C1 C2 1.423(7) . ?
C1 C5 1.417(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.425(7) . ?
C3 C4 1.434(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(7) . ?
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 C13 1.421(7) . ?
C12 C16 1.442(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.421(8) . ?
C14 C15 1.435(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(8) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C24 1.398(8) . ?
C23 C28 1.395(8) . ?
C23 C29 1.489(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9800 . ?
C29 C30 1.386(8) . ?
C30 C31 1.262(8) . ?
C31 C32 1.405(8) . ?
C32 C33 1.470(7) . ?
C32 C39 1.419(7) . ?
C33 C34 1.409(8) . ?
C33 C38 1.406(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.393(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.409(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(8) . ?
C41 C42 1.441(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.365(8) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.375(11) . ?
C46 C51 1.392(11) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(11) . ?
C48 H48 0.9300 . ?
C48 C49 1.380(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.374(11) . ?
C51 H51 0.9300 . ?
