#------------------------------------------------------------------------------
#$Date: 2023-08-30 01:52:39 +0300 (Wed, 30 Aug 2023) $
#$Revision: 285897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713805.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_7713805
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         'C56 H82 N2 O2 Si6 U, C3 H3'
_chemical_formula_sum            'C59 H85 N2 O2 Si6 U'
_chemical_formula_weight         1260.85
_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             2022-12-14
_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                95.9330(10)
_cell_angle_beta                 99.850(2)
_cell_angle_gamma                110.413(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5856(2)
_cell_length_b                   12.8140(3)
_cell_length_c                   22.9235(3)
_cell_measurement_reflns_used    22220
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2470
_cell_measurement_theta_min      3.7540
_cell_volume                     3093.08(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 117.00   0.50    0.05    --   46.91  60.00 115.00  166
  2  ω    110.00 162.00   0.50    0.06    --  104.75  60.00 115.00  104
  3  ω    140.00 166.00   0.50    0.06    --  104.75  45.00  30.00   52
  4  ω     98.00 124.00   0.50    0.06    --  104.75  45.00  30.00   52
  5  ω    108.00 136.00   0.50    0.06    --  104.75  30.00 -60.00   56
  6  ω    152.00 177.00   0.50    0.06    --  104.75  45.00-180.00   50
  7  ω     93.00 177.00   0.50    0.06    --  104.75  30.00-180.00  168
  8  ω     97.00 123.00   0.50    0.06    --  104.75  45.00-180.00   52
  9  ω     -8.00  25.00   0.50    0.05    --  -46.91  37.00  90.00   66
 10  ω    -34.00  24.00   0.50    0.05    --  -46.91  60.00 115.00  116
 11  ω    -67.00 -31.00   0.50    0.06    -- -102.00  61.00 150.00   72
 12  ω    -68.00 -31.00   0.50    0.06    -- -102.00  60.00 115.00   74
 13  ω    -57.00 -31.00   0.50    0.06    -- -102.00  61.00-120.00   52
 14  ω    -68.00 -33.00   0.50    0.06    -- -102.00  77.00-150.00   70
 15  ω   -100.00 -71.00   0.50    0.06    -- -102.00  77.00-150.00   58
 16  ω    -26.00  13.00   0.50    0.05    --   46.91 -19.00-180.00   78
 17  ω    -24.00  59.00   0.50    0.05    --   46.91 -60.00 -24.00  166
 18  ω     78.00 174.00   0.50    0.06    --  104.75 125.00  30.00  192
 19  ω     34.00  60.00   0.50    0.06    --  104.75 -60.00 -24.00   52
 20  ω     34.00  73.00   0.50    0.06    --  104.75 -61.00 -90.00   78
 21  ω     39.00  65.00   0.50    0.06    --  104.75 -77.00  30.00   52
 22  ω     34.00  73.00   0.50    0.06    --  104.75 -61.00 150.00   78
 23  ω     35.00 107.00   0.50    0.06    --  104.75 -94.00 150.00  144
 24  ω     50.00 116.00   0.50    0.06    --  104.75-125.00 150.00  132
 25  ω     45.00  87.00   0.50    0.05    --   46.91-125.00 120.00   84
 26  ω     18.00  95.00   0.50    0.05    --   46.91-125.00  30.00  154
 27  ω     32.00 117.00   0.50    0.06    --  104.75-125.00  30.00  170
 28  ω     43.00 100.00   0.50    0.06    --  104.75 -94.00  60.00  114
 29  ω     55.00  89.00   0.50    0.06    --  104.75 -94.00  90.00   68
 30  ω     87.00 117.00   0.50    0.06    --  104.75-125.00 -30.00   60
 31  ω     60.00  86.00   0.50    0.06    --  104.75-125.00 -30.00   52
 32  ω     39.00  66.00   0.50    0.06    --  104.75 -94.00 -90.00   54
 33  ω     81.00 116.00   0.50    0.06    --  104.75-125.00-150.00   70
 34  ω     83.00 109.00   0.50    0.06    --  104.75 -94.00 -90.00   52
 35  ω     56.00 104.00   0.50    0.06    --  104.75 -94.00   0.00   96
 36  ω   -117.00 -31.00   0.50    0.05    --  -46.91 -60.00 -24.00  172
 37  ω   -173.00 -86.00   0.50    0.06    -- -102.00 -60.00 -24.00  174
 38  ω   -172.00-106.00   0.50    0.06    -- -102.00 -45.00  30.00  132
 39  ω   -111.00 -78.00   0.50    0.05    --  -46.91-125.00  90.00   66
 40  ω   -142.00 -71.00   0.50    0.06    -- -102.00-125.00 120.00  142
 41  ω   -174.00-148.00   0.50    0.06    -- -102.00-125.00 120.00   52
;
_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      0.0525005000
_diffrn_orient_matrix_UB_12      -0.0765627000
_diffrn_orient_matrix_UB_13      -0.0343604000
_diffrn_orient_matrix_UB_21      0.0577687000
_diffrn_orient_matrix_UB_22      0.0950108000
_diffrn_orient_matrix_UB_23      -0.0346256000
_diffrn_orient_matrix_UB_31      0.1228112000
_diffrn_orient_matrix_UB_32      0.0457877000
_diffrn_orient_matrix_UB_33      0.0492214000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41774
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.593
_diffrn_reflns_theta_min         3.739
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.815
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         12507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0426
_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)+(0.0285P)²+3.6671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11092
_reflns_number_total             12507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02165c2.cif
_cod_data_source_block           compound10
_cod_database_code               7713805
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1N1O1Si1U1
_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.
;
_diffrn_oxdiff_digest_frames
;
01dd778abaf5bd42801f97b8799f1138b1038924a85
;
_diffrn_oxdiff_digest_hkl
;
01965427d414c5f7b9fc523298728eba0edf14
;
_reflns_odcompleteness_completeness 99.93
_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 Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C40(H40), C41(H41), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C51(H51), C52(H52), C54(H54), C55(H55), C57(H57),
 C58(H58), C59(H59)
2.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), C42(H42A,H42B,H42C),
 C56(H56A,H56B,H56C)
;
_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 1.261
_oxdiff_exptl_absorpt_empirical_full_min 0.847
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 0.52211(2) 0.71889(2) 0.77963(2) 0.01615(7) Uani 1 1 d . . . . .
Si1 Si 0.80792(13) 1.06106(13) 0.89429(6) 0.0246(3) Uani 1 1 d . . . . .
Si2 Si 0.77336(13) 1.00751(12) 0.71958(6) 0.0209(3) Uani 1 1 d . . . . .
Si3 Si 0.30366(12) 0.92820(12) 0.78309(6) 0.0209(3) Uani 1 1 d . . . . .
Si4 Si 0.39849(13) 0.69961(13) 0.94644(6) 0.0215(3) Uani 1 1 d . . . . .
Si5 Si 0.29820(13) 0.41619(12) 0.83602(6) 0.0218(3) Uani 1 1 d . . . . .
Si6 Si 0.83290(12) 0.66249(13) 0.87049(6) 0.0218(3) Uani 1 1 d . . . . .
O1 O 0.3055(3) 0.6099(3) 0.75278(15) 0.0206(8) Uani 1 1 d . . . . .
O2 O 0.6876(3) 0.7367(3) 0.73129(15) 0.0204(7) Uani 1 1 d . . . . .
N1 N 0.3704(4) 0.6863(4) 0.67680(19) 0.0194(9) Uani 1 1 d . . . . .
N2 N 0.5422(4) 0.5646(4) 0.70532(18) 0.0195(9) Uani 1 1 d . . . . .
C1 C 0.6729(5) 0.9588(4) 0.8326(2) 0.0206(11) Uani 1 1 d . . . . .
C2 C 0.6592(5) 0.9538(4) 0.7692(2) 0.0203(11) Uani 1 1 d . . . . .
C3 C 0.5287(5) 0.9216(4) 0.7441(2) 0.0193(10) Uani 1 1 d . . . . .
H3 H 0.4932 0.9105 0.7023 0.023 Uiso 1 1 calc R . . . .
C4 C 0.4578(5) 0.9081(4) 0.7895(2) 0.0208(11) Uani 1 1 d . . . . .
C5 C 0.5500(4) 0.9295(4) 0.8441(2) 0.0189(10) Uani 1 1 d . . . . .
H5 H 0.5315 0.9246 0.8828 0.023 Uiso 1 1 calc R . . . .
C6 C 0.7691(6) 1.1920(6) 0.9016(3) 0.0389(16) Uani 1 1 d . . . . .
H6A H 0.7618 1.2173 0.8627 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.8363 1.2519 0.9316 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.6888 1.1750 0.9143 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.8176(5) 1.0164(6) 0.9695(2) 0.0353(15) Uani 1 1 d . . . . .
H7A H 0.7345 0.9947 0.9795 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.8790 1.0794 1.0000 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.8444 0.9518 0.9683 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.9707(5) 1.1075(6) 0.8801(3) 0.0315(14) Uani 1 1 d . . . . .
H8A H 0.9936 1.0413 0.8724 0.047 Uiso 1 1 calc GR . . . .
H8B H 1.0306 1.1600 0.9155 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.9735 1.1454 0.8451 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.9270(5) 0.9848(5) 0.7344(2) 0.0249(12) Uani 1 1 d . . . . .
H9A H 0.9976 1.0583 0.7445 0.037 Uiso 1 1 calc GR . . . .
H9B H 0.9333 0.9408 0.6983 0.037 Uiso 1 1 calc GR . . . .
H9C H 0.9302 0.9437 0.7680 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.6938(6) 0.9389(6) 0.6397(2) 0.0310(13) Uani 1 1 d . . . . .
H10A H 0.6740 0.8573 0.6353 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.7501 0.9709 0.6132 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.6155 0.9527 0.6286 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.8072(6) 1.1628(5) 0.7259(3) 0.0340(14) Uani 1 1 d . . . . .
H11A H 0.7277 1.1747 0.7152 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.8614 1.1941 0.6985 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.8502 1.2009 0.7673 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.2979(6) 1.0201(6) 0.7251(3) 0.0333(14) Uani 1 1 d . . . . .
H12A H 0.3701 1.0923 0.7378 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.2192 1.0342 0.7208 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.3013 0.9821 0.6865 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.3040(5) 1.0079(5) 0.8562(3) 0.0304(13) Uani 1 1 d . . . . .
H13A H 0.3142 0.9648 0.8883 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.2239 1.0192 0.8533 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.3741 1.0816 0.8653 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.1564(5) 0.7989(5) 0.7611(2) 0.0255(12) Uani 1 1 d . . . . .
H14A H 0.1442 0.7663 0.7189 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.0841 0.8190 0.7664 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.1635 0.7435 0.7865 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.4834(4) 0.6550(4) 0.8911(2) 0.0174(10) Uani 1 1 d . . . . .
C16 C 0.4461(5) 0.5486(4) 0.8520(2) 0.0193(10) Uani 1 1 d . . . . .
C17 C 0.5566(5) 0.5447(4) 0.8352(2) 0.0189(10) Uani 1 1 d . . . . .
H17 H 0.5592 0.4834 0.8090 0.023 Uiso 1 1 calc R . . . .
C18 C 0.6626(5) 0.6437(5) 0.8624(2) 0.0222(11) Uani 1 1 d . . . . .
C19 C 0.6151(4) 0.7113(5) 0.8969(2) 0.0212(11) Uani 1 1 d . . . . .
H19 H 0.6645 0.7838 0.9205 0.025 Uiso 1 1 calc R . . . .
C20 C 0.5088(5) 0.8329(5) 0.9978(2) 0.0284(12) Uani 1 1 d . . . . .
H20A H 0.5875 0.8237 1.0148 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.4697 0.8496 1.0304 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.5272 0.8954 0.9751 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.3548(6) 0.5896(5) 0.9949(3) 0.0302(13) Uani 1 1 d . . . . .
H21A H 0.2922 0.5189 0.9703 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.3191 0.6156 1.0266 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.4303 0.5765 1.0132 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.2555(5) 0.7268(5) 0.9132(3) 0.0302(13) Uani 1 1 d . . . . .
H22A H 0.2769 0.7806 0.8856 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.2250 0.7584 0.9454 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.1893 0.6556 0.8910 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.3287(5) 0.3241(5) 0.8904(3) 0.0323(13) Uani 1 1 d . . . . .
H23A H 0.4043 0.3091 0.8855 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.2560 0.2524 0.8824 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.3419 0.3626 0.9316 0.048 Uiso 1 1 calc GR . . . .
C24 C 0.1497(5) 0.4374(5) 0.8443(3) 0.0297(13) Uani 1 1 d . . . . .
H24A H 0.1495 0.4518 0.8871 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.0766 0.3694 0.8241 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.1454 0.5022 0.8261 0.044 Uiso 1 1 calc GR . . . .
C25 C 0.2677(5) 0.3353(5) 0.7587(3) 0.0298(13) Uani 1 1 d . . . . .
H25A H 0.2404 0.3765 0.7289 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.2014 0.2606 0.7546 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.3453 0.3265 0.7519 0.045 Uiso 1 1 calc GR . . . .
C26 C 0.8503(5) 0.5600(6) 0.8124(3) 0.0307(13) Uani 1 1 d . . . . .
H26A H 0.7974 0.4829 0.8152 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.9388 0.5675 0.8189 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.8238 0.5757 0.7723 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.9309(5) 0.8100(6) 0.8662(3) 0.0317(13) Uani 1 1 d . . . . .
H27A H 0.9003 0.8280 0.8274 0.048 Uiso 1 1 calc GR . . . .
H27B H 1.0191 0.8175 0.8699 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.9251 0.8622 0.8989 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.8900(6) 0.6352(6) 0.9463(3) 0.0367(15) Uani 1 1 d . . . . .
H28A H 0.8735 0.6837 0.9772 0.055 Uiso 1 1 calc GR . . . .
H28B H 0.9809 0.6518 0.9531 0.055 Uiso 1 1 calc GR . . . .
H28C H 0.8455 0.5556 0.9485 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.2769(4) 0.6187(5) 0.6966(2) 0.0190(10) Uani 1 1 d . . . . .
C30 C 0.1452(5) 0.5470(5) 0.6616(2) 0.0213(11) Uani 1 1 d . . . . .
C31 C 0.0531(5) 0.5137(5) 0.6950(2) 0.0209(11) Uani 1 1 d . . . . .
H31 H 0.0752 0.5383 0.7373 0.025 Uiso 1 1 calc R . . . .
C32 C -0.0711(5) 0.4448(5) 0.6671(2) 0.0245(11) Uani 1 1 d . . . . .
H32 H -0.1340 0.4234 0.6899 0.029 Uiso 1 1 calc R . . . .
C33 C -0.1016(5) 0.4075(5) 0.6049(2) 0.0236(11) Uani 1 1 d . . . . .
H33 H -0.1859 0.3604 0.5853 0.028 Uiso 1 1 calc R . . . .
C34 C -0.0098(5) 0.4388(5) 0.5717(2) 0.0239(12) Uani 1 1 d . . . . .
H34 H -0.0311 0.4115 0.5297 0.029 Uiso 1 1 calc R . . . .
C35 C 0.1141(5) 0.5102(4) 0.5995(2) 0.0211(11) Uani 1 1 d . . . . .
H35 H 0.1763 0.5334 0.5763 0.025 Uiso 1 1 calc R . . . .
C36 C 0.3558(4) 0.7214(4) 0.6198(2) 0.0167(10) Uani 1 1 d . . . . .
C37 C 0.2745(5) 0.7788(5) 0.6049(2) 0.0223(11) Uani 1 1 d . . . . .
H37 H 0.2236 0.7890 0.6317 0.027 Uiso 1 1 calc R . . . .
C38 C 0.2676(5) 0.8205(5) 0.5517(2) 0.0223(11) Uani 1 1 d . . . . .
H38 H 0.2113 0.8584 0.5421 0.027 Uiso 1 1 calc R . . . .
C39 C 0.3431(5) 0.8076(5) 0.5117(2) 0.0230(11) Uani 1 1 d . . . . .
C40 C 0.4217(5) 0.7485(5) 0.5263(2) 0.0247(12) Uani 1 1 d . . . . .
H40 H 0.4716 0.7368 0.4993 0.030 Uiso 1 1 calc R . . . .
C41 C 0.4282(5) 0.7065(5) 0.5794(2) 0.0238(12) Uani 1 1 d . . . . .
H41 H 0.4828 0.6668 0.5885 0.029 Uiso 1 1 calc R . . . .
C42 C 0.3417(5) 0.8609(5) 0.4561(2) 0.0303(13) Uani 1 1 d . . . . .
H42A H 0.2558 0.8559 0.4395 0.046 Uiso 1 1 calc GR . . . .
H42B H 0.3697 0.8209 0.4261 0.046 Uiso 1 1 calc GR . . . .
H42C H 0.3988 0.9406 0.4665 0.046 Uiso 1 1 calc GR . . . .
C43 C 0.6437(5) 0.6396(5) 0.6956(2) 0.0208(11) Uani 1 1 d . . . . .
C44 C 0.7121(5) 0.6257(5) 0.6471(2) 0.0195(10) Uani 1 1 d . . . . .
C45 C 0.8406(5) 0.6899(5) 0.6577(2) 0.0246(12) Uani 1 1 d . . . . .
H45 H 0.8841 0.7338 0.6964 0.030 Uiso 1 1 calc R . . . .
C46 C 0.9060(5) 0.6900(6) 0.6121(3) 0.0323(13) Uani 1 1 d . . . . .
H46 H 0.9938 0.7340 0.6197 0.039 Uiso 1 1 calc R . . . .
C47 C 0.8437(5) 0.6266(5) 0.5560(2) 0.0286(12) Uani 1 1 d . . . . .
H47 H 0.8887 0.6271 0.5250 0.034 Uiso 1 1 calc R . . . .
C48 C 0.7163(6) 0.5624(5) 0.5446(2) 0.0284(12) Uani 1 1 d . . . . .
H48 H 0.6735 0.5198 0.5056 0.034 Uiso 1 1 calc R . . . .
C49 C 0.6505(5) 0.5597(5) 0.5897(2) 0.0262(12) Uani 1 1 d . . . . .
H49 H 0.5634 0.5131 0.5820 0.031 Uiso 1 1 calc R . . . .
C50 C 0.4903(4) 0.4506(4) 0.6741(2) 0.0180(10) Uani 1 1 d . . . . .
C51 C 0.3771(5) 0.4122(5) 0.6304(2) 0.0227(11) Uani 1 1 d . . . . .
H51 H 0.3339 0.4618 0.6223 0.027 Uiso 1 1 calc R . . . .
C52 C 0.3284(5) 0.3028(5) 0.5993(2) 0.0266(12) Uani 1 1 d . . . . .
H52 H 0.2513 0.2776 0.5700 0.032 Uiso 1 1 calc R . . . .
C53 C 0.3900(5) 0.2281(5) 0.6100(2) 0.0258(12) Uani 1 1 d . . . . .
C54 C 0.4999(5) 0.2664(5) 0.6546(2) 0.0249(11) Uani 1 1 d . . . . .
H54 H 0.5413 0.2160 0.6639 0.030 Uiso 1 1 calc R . . . .
C55 C 0.5511(5) 0.3767(5) 0.6863(2) 0.0201(11) Uani 1 1 d . . . . .
H55 H 0.6274 0.4014 0.7161 0.024 Uiso 1 1 calc R . . . .
C56 C 0.3356(6) 0.1090(5) 0.5748(3) 0.0318(13) Uani 1 1 d . . . . .
H56A H 0.2529 0.0685 0.5831 0.048 Uiso 1 1 calc GR . . . .
H56B H 0.3925 0.0698 0.5867 0.048 Uiso 1 1 calc GR . . . .
H56C H 0.3260 0.1113 0.5317 0.048 Uiso 1 1 calc GR . . . .
C57 C 0.9860(7) 1.0617(7) 0.5513(4) 0.0510(19) Uani 1 1 d . . . . .
H57 H 0.9776 1.1040 0.5858 0.061 Uiso 1 1 calc R . . . .
C58 C 0.9704(6) 0.9493(7) 0.5483(4) 0.0484(18) Uani 1 1 d . . . . .
H58 H 0.9490 0.9128 0.5811 0.058 Uiso 1 1 calc R . . . .
C59 C 0.9852(6) 0.8896(7) 0.4992(4) 0.050(2) Uani 1 1 d . . . . .
H59 H 0.9758 0.8129 0.4991 0.060 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'
O O 0.0492 0.0322 '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
O1 U1 N1 52.78(13) . . ?
O1 U1 N2 84.93(13) . . ?
O1 U1 C3 101.54(14) . . ?
O1 U1 C4 87.28(14) . . ?
O1 U1 C5 106.88(13) . . ?
O1 U1 C15 80.17(13) . . ?
O1 U1 C16 67.00(13) . . ?
O1 U1 C17 88.22(14) . . ?
O1 U1 C18 115.32(15) . . ?
O1 U1 C19 109.39(14) . . ?
O2 U1 O1 133.20(12) . . ?
O2 U1 N1 89.87(13) . . ?
O2 U1 N2 53.08(13) . . ?
O2 U1 C3 85.61(15) . . ?
O2 U1 C4 114.05(15) . . ?
O2 U1 C5 111.22(14) . . ?
O2 U1 C15 131.67(13) . . ?
O2 U1 C16 121.61(14) . . ?
O2 U1 C17 92.83(14) . . ?
O2 U1 C18 82.44(14) . . ?
O2 U1 C19 105.50(14) . . ?
N1 U1 C3 68.07(14) . . ?
N1 U1 C4 77.87(14) . . ?
N1 U1 C5 107.39(14) . . ?
N1 U1 C15 132.81(14) . . ?
N1 U1 C16 115.90(14) . . ?
N1 U1 C17 123.88(14) . . ?
N1 U1 C18 150.63(14) . . ?
N1 U1 C19 162.17(15) . . ?
N2 U1 N1 69.95(13) . . ?
N2 U1 C3 119.66(15) . . ?
N2 U1 C4 144.58(14) . . ?
N2 U1 C5 163.28(15) . . ?
N2 U1 C15 113.85(15) . . ?
N2 U1 C16 86.25(14) . . ?
N2 U1 C17 67.72(14) . . ?
N2 U1 C18 82.97(14) . . ?
N2 U1 C19 112.02(15) . . ?
C3 U1 C5 47.34(15) . . ?
C3 U1 C15 126.43(15) . . ?
C3 U1 C16 151.56(15) . . ?
C3 U1 C17 167.99(14) . . ?
C4 U1 C3 29.65(16) . . ?
C4 U1 C5 29.62(14) . . ?
C4 U1 C15 98.67(15) . . ?
C4 U1 C16 121.91(15) . . ?
C4 U1 C17 146.50(15) . . ?
C5 U1 C15 80.45(15) . . ?
C5 U1 C16 109.08(15) . . ?
C15 U1 C16 29.17(15) . . ?
C17 U1 C5 123.23(15) . . ?
C17 U1 C15 47.89(15) . . ?
C17 U1 C16 28.94(15) . . ?
C18 U1 C3 138.74(15) . . ?
C18 U1 C4 131.07(15) . . ?
C18 U1 C5 101.81(15) . . ?
C18 U1 C15 49.34(14) . . ?
C18 U1 C16 48.99(15) . . ?
C18 U1 C17 29.47(15) . . ?
C19 U1 C3 121.14(16) . . ?
C19 U1 C4 103.17(16) . . ?
C19 U1 C5 75.81(16) . . ?
C19 U1 C15 29.45(15) . . ?
C19 U1 C16 48.20(15) . . ?
C19 U1 C17 47.91(15) . . ?
C19 U1 C18 29.96(15) . . ?
C6 Si1 C1 103.2(3) . . ?
C7 Si1 C1 114.8(3) . . ?
C7 Si1 C6 107.1(3) . . ?
C8 Si1 C1 118.2(3) . . ?
C8 Si1 C6 105.7(3) . . ?
C8 Si1 C7 106.8(3) . . ?
C9 Si2 C2 118.4(3) . . ?
C10 Si2 C2 109.0(3) . . ?
C10 Si2 C9 105.9(3) . . ?
C10 Si2 C11 107.9(3) . . ?
C11 Si2 C2 106.1(3) . . ?
C11 Si2 C9 109.2(3) . . ?
C12 Si3 C4 106.7(3) . . ?
C13 Si3 C4 108.8(2) . . ?
C13 Si3 C12 107.3(3) . . ?
C14 Si3 C4 117.4(2) . . ?
C14 Si3 C12 107.8(3) . . ?
C14 Si3 C13 108.5(3) . . ?
C20 Si4 C15 109.4(2) . . ?
C20 Si4 C21 106.3(3) . . ?
C21 Si4 C15 108.7(3) . . ?
C22 Si4 C15 116.0(2) . . ?
C22 Si4 C20 106.6(3) . . ?
C22 Si4 C21 109.4(3) . . ?
C23 Si5 C16 106.5(2) . . ?
C24 Si5 C16 116.0(3) . . ?
C24 Si5 C23 108.1(3) . . ?
C25 Si5 C16 111.5(3) . . ?
C25 Si5 C23 107.1(3) . . ?
C25 Si5 C24 107.3(3) . . ?
C26 Si6 C18 110.5(2) . . ?
C26 Si6 C28 108.8(3) . . ?
C27 Si6 C18 110.9(3) . . ?
C27 Si6 C26 110.8(3) . . ?
C27 Si6 C28 107.6(3) . . ?
C28 Si6 C18 108.1(3) . . ?
C29 O1 U1 102.1(3) . . ?
C43 O2 U1 100.8(3) . . ?
C29 N1 U1 90.3(3) . . ?
C29 N1 C36 124.0(4) . . ?
C36 N1 U1 145.2(3) . . ?
C43 N2 U1 89.3(3) . . ?
C43 N2 C50 122.2(4) . . ?
C50 N2 U1 148.3(3) . . ?
Si1 C1 U1 145.9(3) . . ?
C2 C1 U1 75.0(3) . . ?
C2 C1 Si1 127.5(4) . . ?
C5 C1 U1 70.7(3) . . ?
C5 C1 Si1 116.4(4) . . ?
C5 C1 C2 106.9(4) . . ?
Si2 C2 U1 128.1(2) . . ?
C1 C2 U1 77.0(3) . . ?
C1 C2 Si2 133.7(4) . . ?
C3 C2 U1 69.9(3) . . ?
C3 C2 Si2 117.9(4) . . ?
C3 C2 C1 106.9(5) . . ?
U1 C3 H3 111.2 . . ?
C2 C3 U1 81.6(3) . . ?
C2 C3 H3 124.4 . . ?
C2 C3 C4 111.2(4) . . ?
C4 C3 U1 74.8(3) . . ?
C4 C3 H3 124.4 . . ?
Si3 C4 U1 133.5(2) . . ?
C3 C4 U1 75.5(3) . . ?
C3 C4 Si3 124.3(4) . . ?
C3 C4 C5 104.2(4) . . ?
C5 C4 U1 77.2(3) . . ?
C5 C4 Si3 125.7(4) . . ?
U1 C5 H5 113.0 . . ?
C1 C5 U1 81.0(3) . . ?
C1 C5 C4 110.8(5) . . ?
C1 C5 H5 124.6 . . ?
C4 C5 U1 73.2(3) . . ?
C4 C5 H5 124.6 . . ?
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 131.1(2) . . ?
C16 C15 U1 77.0(3) . . ?
C16 C15 Si4 128.8(4) . . ?
C19 C15 U1 72.2(3) . . ?
C19 C15 Si4 121.2(4) . . ?
C19 C15 C16 107.1(4) . . ?
Si5 C16 U1 129.1(2) . . ?
C15 C16 U1 73.9(3) . . ?
C15 C16 Si5 132.0(4) . . ?
C17 C16 U1 72.8(3) . . ?
C17 C16 Si5 120.1(4) . . ?
C17 C16 C15 106.4(4) . . ?
U1 C17 H17 115.3 . . ?
C16 C17 U1 78.3(3) . . ?
C16 C17 H17 124.4 . . ?
C18 C17 U1 73.8(3) . . ?
C18 C17 C16 111.2(4) . . ?
C18 C17 H17 124.4 . . ?
Si6 C18 U1 127.4(3) . . ?
C17 C18 U1 76.8(3) . . ?
C17 C18 Si6 126.6(4) . . ?
C17 C18 C19 105.1(4) . . ?
C19 C18 U1 74.6(3) . . ?
C19 C18 Si6 126.0(4) . . ?
U1 C19 H19 113.4 . . ?
C15 C19 U1 78.3(3) . . ?
C15 C19 C18 110.3(5) . . ?
C15 C19 H19 124.9 . . ?
C18 C19 U1 75.4(3) . . ?
C18 C19 H19 124.9 . . ?
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 . . ?
O1 C29 U1 51.9(2) . . ?
O1 C29 N1 114.7(4) . . ?
O1 C29 C30 117.2(5) . . ?
N1 C29 U1 62.9(3) . . ?
N1 C29 C30 128.0(5) . . ?
C30 C29 U1 167.7(4) . . ?
C31 C30 C29 116.3(4) . . ?
C31 C30 C35 120.1(5) . . ?
C35 C30 C29 123.6(5) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(5) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.7(5) . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 119.1(5) . . ?
C30 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 N1 120.6(5) . . ?
C41 C36 N1 120.8(5) . . ?
C41 C36 C37 118.5(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(5) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C42 120.2(5) . . ?
C40 C39 C38 118.1(5) . . ?
C40 C39 C42 121.6(5) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.1(5) . . ?
C41 C40 H40 119.5 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 120.9(5) . . ?
C40 C41 H41 119.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 C43 U1 52.8(2) . . ?
O2 C43 N2 115.7(5) . . ?
O2 C43 C44 117.4(5) . . ?
N2 C43 U1 63.6(3) . . ?
N2 C43 C44 126.9(5) . . ?
C44 C43 U1 166.0(4) . . ?
C45 C44 C43 117.9(4) . . ?
C45 C44 C49 118.6(5) . . ?
C49 C44 C43 123.2(5) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.3(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.3(5) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.2(5) . . ?
C48 C49 H49 119.9 . . ?
C51 C50 N2 120.0(5) . . ?
C55 C50 N2 120.7(4) . . ?
C55 C50 C51 119.3(5) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(5) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.4(5) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C56 120.4(5) . . ?
C54 C53 C52 117.7(5) . . ?
C54 C53 C56 121.8(5) . . ?
C53 C54 H54 119.1 . . ?
C53 C54 C55 121.8(5) . . ?
C55 C54 H54 119.1 . . ?
C50 C55 C54 119.7(5) . . ?
C50 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57 121.6 . . ?
C58 C57 C59 116.7(8) . 2_776 ?
C59 C57 H57 121.6 2_776 . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.4(8) . . ?
C59 C58 H58 119.3 . . ?
C57 C59 H59 119.1 2_776 . ?
C58 C59 C57 121.9(8) . 2_776 ?
C58 C59 H59 119.1 . . ?
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 O1 2.340(3) . ?
U1 O2 2.331(3) . ?
U1 N1 2.586(4) . ?
U1 N2 2.574(4) . ?
U1 C3 2.781(5) . ?
U1 C4 2.772(5) . ?
U1 C5 2.823(5) . ?
U1 C15 2.823(5) . ?
U1 C16 2.863(5) . ?
U1 C17 2.793(5) . ?
U1 C18 2.755(6) . ?
U1 C19 2.745(5) . ?
Si1 C1 1.896(5) . ?
Si1 C6 1.882(7) . ?
Si1 C7 1.869(6) . ?
Si1 C8 1.866(6) . ?
Si2 C2 1.886(6) . ?
Si2 C9 1.882(5) . ?
Si2 C10 1.871(6) . ?
Si2 C11 1.874(7) . ?
Si3 C4 1.875(6) . ?
Si3 C12 1.872(7) . ?
Si3 C13 1.869(6) . ?
Si3 C14 1.863(6) . ?
Si4 C15 1.889(5) . ?
Si4 C20 1.866(6) . ?
Si4 C21 1.870(6) . ?
Si4 C22 1.864(6) . ?
Si5 C16 1.892(5) . ?
Si5 C23 1.875(6) . ?
Si5 C24 1.870(6) . ?
Si5 C25 1.869(6) . ?
Si6 C18 1.876(5) . ?
Si6 C26 1.859(6) . ?
Si6 C27 1.858(7) . ?
Si6 C28 1.864(6) . ?
O1 C29 1.301(6) . ?
O2 C43 1.297(6) . ?
N1 C29 1.312(7) . ?
N1 C36 1.428(7) . ?
N2 C43 1.305(7) . ?
N2 C50 1.425(7) . ?
C1 C2 1.427(7) . ?
C1 C5 1.419(7) . ?
C2 C3 1.416(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.421(8) . ?
C4 C5 1.431(7) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.432(7) . ?
C15 C19 1.417(7) . ?
C16 C17 1.415(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.412(7) . ?
C18 C19 1.422(7) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.506(7) . ?
C30 C31 1.391(8) . ?
C30 C35 1.395(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.404(7) . ?
C36 C41 1.392(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.406(8) . ?
C39 C40 1.396(8) . ?
C39 C42 1.507(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(8) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.502(7) . ?
C44 C45 1.391(8) . ?
C44 C49 1.408(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.402(7) . ?
C50 C55 1.387(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.397(8) . ?
C53 C54 1.387(8) . ?
C53 C56 1.509(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(8) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.380(11) . ?
C57 C59 1.405(12) 2_776 ?
C58 H58 0.9500 . ?
C58 C59 1.365(12) . ?
C59 C57 1.405(12) 2_776 ?
C59 H59 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C29 N1 -3.8(5) . . . . ?
U1 O1 C29 C30 173.1(4) . . . . ?
U1 O2 C43 N2 -10.8(5) . . . . ?
U1 O2 C43 C44 168.0(4) . . . . ?
U1 N1 C29 O1 3.4(4) . . . . ?
U1 N1 C29 C30 -173.2(5) . . . . ?
U1 N1 C36 C37 -110.7(6) . . . . ?
U1 N1 C36 C41 64.9(8) . . . . ?
U1 N2 C43 O2 9.6(4) . . . . ?
U1 N2 C43 C44 -169.1(5) . . . . ?
U1 N2 C50 C51 66.3(8) . . . . ?
U1 N2 C50 C55 -114.1(6) . . . . ?
U1 C1 C2 Si2 -130.9(5) . . . . ?
U1 C1 C2 C3 63.9(3) . . . . ?
U1 C1 C5 C4 -68.1(4) . . . . ?
U1 C2 C3 C4 70.0(4) . . . . ?
U1 C3 C4 Si3 -133.2(4) . . . . ?
U1 C3 C4 C5 72.4(3) . . . . ?
U1 C4 C5 C1 73.2(4) . . . . ?
U1 C15 C16 Si5 -128.5(4) . . . . ?
U1 C15 C16 C17 66.0(4) . . . . ?
U1 C15 C19 C18 -69.5(4) . . . . ?
U1 C16 C17 C18 67.3(4) . . . . ?
U1 C17 C18 Si6 -127.0(4) . . . . ?
U1 C17 C18 C19 69.8(4) . . . . ?
U1 C18 C19 C15 71.4(4) . . . . ?
U1 C29 C30 C31 50.8(19) . . . . ?
U1 C29 C30 C35 -126.5(15) . . . . ?
U1 C43 C44 C45 71.3(15) . . . . ?
U1 C43 C44 C49 -102.5(14) . . . . ?
Si1 C1 C2 U1 151.0(4) . . . . ?
Si1 C1 C2 Si2 20.1(8) . . . . ?
Si1 C1 C2 C3 -145.0(4) . . . . ?
Si1 C1 C5 U1 -143.7(3) . . . . ?
Si1 C1 C5 C4 148.2(4) . . . . ?
Si2 C2 C3 U1 123.3(3) . . . . ?
Si2 C2 C3 C4 -166.6(4) . . . . ?
Si3 C4 C5 U1 134.9(4) . . . . ?
Si3 C4 C5 C1 -151.8(4) . . . . ?
Si4 C15 C16 U1 132.8(4) . . . . ?
Si4 C15 C16 Si5 4.3(8) . . . . ?
Si4 C15 C16 C17 -161.1(4) . . . . ?
Si4 C15 C19 U1 -127.8(4) . . . . ?
Si4 C15 C19 C18 162.7(4) . . . . ?
Si5 C16 C17 U1 125.7(3) . . . . ?
Si5 C16 C17 C18 -167.0(4) . . . . ?
Si6 C18 C19 U1 125.3(5) . . . . ?
Si6 C18 C19 C15 -163.2(4) . . . . ?
O1 C29 C30 C31 24.6(7) . . . . ?
O1 C29 C30 C35 -152.7(5) . . . . ?
O2 C43 C44 C45 28.3(7) . . . . ?
O2 C43 C44 C49 -145.5(5) . . . . ?
N1 C29 C30 C31 -158.9(5) . . . . ?
N1 C29 C30 C35 23.8(9) . . . . ?
N1 C36 C37 C38 175.0(5) . . . . ?
N1 C36 C41 C40 -174.8(5) . . . . ?
N2 C43 C44 C45 -153.1(5) . . . . ?
N2 C43 C44 C49 33.2(9) . . . . ?
N2 C50 C51 C52 178.5(5) . . . . ?
N2 C50 C55 C54 -179.0(5) . . . . ?
C1 C2 C3 U1 -68.8(4) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C2 C1 C5 U1 66.8(4) . . . . ?
C2 C1 C5 C4 -1.3(6) . . . . ?
C2 C3 C4 U1 -74.4(4) . . . . ?
C2 C3 C4 Si3 152.3(4) . . . . ?
C2 C3 C4 C5 -2.0(6) . . . . ?
C3 C4 C5 U1 -71.2(3) . . . . ?
C3 C4 C5 C1 2.0(6) . . . . ?
C5 C1 C2 U1 -63.9(4) . . . . ?
C5 C1 C2 Si2 165.2(4) . . . . ?
C5 C1 C2 C3 0.0(6) . . . . ?
C6 Si1 C1 U1 -155.5(5) . . . . ?
C6 Si1 C1 C2 81.1(5) . . . . ?
C6 Si1 C1 C5 -61.2(5) . . . . ?
C7 Si1 C1 U1 -39.3(6) . . . . ?
C7 Si1 C1 C2 -162.7(5) . . . . ?
C7 Si1 C1 C5 55.1(5) . . . . ?
C8 Si1 C1 U1 88.3(5) . . . . ?
C8 Si1 C1 C2 -35.1(6) . . . . ?
C8 Si1 C1 C5 -177.4(4) . . . . ?
C9 Si2 C2 U1 -65.5(4) . . . . ?
C9 Si2 C2 C1 45.2(6) . . . . ?
C9 Si2 C2 C3 -150.9(4) . . . . ?
C10 Si2 C2 U1 55.6(4) . . . . ?
C10 Si2 C2 C1 166.3(5) . . . . ?
C10 Si2 C2 C3 -29.9(5) . . . . ?
C11 Si2 C2 U1 171.5(3) . . . . ?
C11 Si2 C2 C1 -77.8(6) . . . . ?
C11 Si2 C2 C3 86.1(4) . . . . ?
C12 Si3 C4 U1 -125.3(4) . . . . ?
C12 Si3 C4 C3 -21.9(5) . . . . ?
C12 Si3 C4 C5 126.9(5) . . . . ?
C13 Si3 C4 U1 119.2(4) . . . . ?
C13 Si3 C4 C3 -137.4(5) . . . . ?
C13 Si3 C4 C5 11.4(6) . . . . ?
C14 Si3 C4 U1 -4.3(4) . . . . ?
C14 Si3 C4 C3 99.0(5) . . . . ?
C14 Si3 C4 C5 -112.2(5) . . . . ?
C15 C16 C17 U1 -66.8(3) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C15 C19 U1 69.7(4) . . . . ?
C16 C15 C19 C18 0.2(6) . . . . ?
C16 C17 C18 U1 -70.2(4) . . . . ?
C16 C17 C18 Si6 162.8(4) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 U1 -71.3(4) . . . . ?
C17 C18 C19 C15 0.1(6) . . . . ?
C19 C15 C16 U1 -66.4(4) . . . . ?
C19 C15 C16 Si5 165.0(4) . . . . ?
C19 C15 C16 C17 -0.4(6) . . . . ?
C20 Si4 C15 U1 -85.4(3) . . . . ?
C20 Si4 C15 C16 166.1(5) . . . . ?
C20 Si4 C15 C19 7.7(5) . . . . ?
C21 Si4 C15 U1 158.9(3) . . . . ?
C21 Si4 C15 C16 50.3(5) . . . . ?
C21 Si4 C15 C19 -108.0(5) . . . . ?
C22 Si4 C15 U1 35.2(4) . . . . ?
C22 Si4 C15 C16 -73.4(5) . . . . ?
C22 Si4 C15 C19 128.3(4) . . . . ?
C23 Si5 C16 U1 164.5(3) . . . . ?
C23 Si5 C16 C15 -91.0(5) . . . . ?
C23 Si5 C16 C17 72.8(5) . . . . ?
C24 Si5 C16 U1 -75.2(4) . . . . ?
C24 Si5 C16 C15 29.3(6) . . . . ?
C24 Si5 C16 C17 -166.9(4) . . . . ?
C25 Si5 C16 U1 48.0(4) . . . . ?
C25 Si5 C16 C15 152.5(5) . . . . ?
C25 Si5 C16 C17 -43.7(5) . . . . ?
C26 Si6 C18 U1 -78.2(4) . . . . ?
C26 Si6 C18 C17 23.8(6) . . . . ?
C26 Si6 C18 C19 -176.3(5) . . . . ?
C27 Si6 C18 U1 45.1(4) . . . . ?
C27 Si6 C18 C17 147.1(5) . . . . ?
C27 Si6 C18 C19 -53.1(6) . . . . ?
C28 Si6 C18 U1 162.8(3) . . . . ?
C28 Si6 C18 C17 -95.2(5) . . . . ?
C28 Si6 C18 C19 64.7(6) . . . . ?
C29 N1 C36 C37 58.2(7) . . . . ?
C29 N1 C36 C41 -126.2(5) . . . . ?
C29 C30 C31 C32 -178.3(5) . . . . ?
C29 C30 C35 C34 176.5(5) . . . . ?
C30 C31 C32 C33 1.2(9) . . . . ?
C31 C30 C35 C34 -0.7(8) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C32 C33 C34 C35 -1.6(9) . . . . ?
C33 C34 C35 C30 1.9(8) . . . . ?
C35 C30 C31 C32 -0.8(8) . . . . ?
C36 N1 C29 U1 -173.7(5) . . . . ?
C36 N1 C29 O1 -170.3(4) . . . . ?
C36 N1 C29 C30 13.1(8) . . . . ?
C36 C37 C38 C39 -0.7(8) . . . . ?
C37 C36 C41 C40 0.9(7) . . . . ?
C37 C38 C39 C40 2.0(7) . . . . ?
C37 C38 C39 C42 -175.5(5) . . . . ?
C38 C39 C40 C41 -1.9(8) . . . . ?
C39 C40 C41 C36 0.4(8) . . . . ?
C41 C36 C37 C38 -0.7(7) . . . . ?
C42 C39 C40 C41 175.7(5) . . . . ?
C43 N2 C50 C51 -108.4(6) . . . . ?
C43 N2 C50 C55 71.3(7) . . . . ?
C43 C44 C45 C46 -172.9(5) . . . . ?
C43 C44 C49 C48 171.4(5) . . . . ?
C44 C45 C46 C47 0.0(9) . . . . ?
C45 C44 C49 C48 -2.4(9) . . . . ?
C45 C46 C47 C48 -0.1(10) . . . . ?
C46 C47 C48 C49 -1.1(10) . . . . ?
C47 C48 C49 C44 2.3(9) . . . . ?
C49 C44 C45 C46 1.2(9) . . . . ?
C50 N2 C43 U1 177.2(5) . . . . ?
C50 N2 C43 O2 -173.2(4) . . . . ?
C50 N2 C43 C44 8.1(8) . . . . ?
C50 C51 C52 C53 -0.4(9) . . . . ?
C51 C50 C55 C54 0.7(8) . . . . ?
C51 C52 C53 C54 2.4(9) . . . . ?
C51 C52 C53 C56 -179.3(6) . . . . ?
C52 C53 C54 C55 -2.8(8) . . . . ?
C53 C54 C55 C50 1.3(8) . . . . ?
C55 C50 C51 C52 -1.1(8) . . . . ?
C56 C53 C54 C55 178.9(5) . . . . ?
C57 C58 C59 C57 -1.5(12) . . . 2_776 ?
C59 C57 C58 C59 1.4(11) 2_776 . . . ?
