#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/14/7121461.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_7121461
loop_
_publ_author_name
'Cowie, Bradley E.'
'Nichol, Gary S.'
'Love, Jason B.'
'Arnold, Polly L.'
_publ_section_title
;
 Double uranium oxo cations derived from uranyl by borane or silane
 reduction.
;
_journal_issue                   31
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3839
_journal_page_last               3842
_journal_paper_doi               10.1039/c8cc00341f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C92 H80 N10 O3 Si2 U2, C5 H5 N'
_chemical_formula_sum            'C97 H85 N11 O3 Si2 U2'
_chemical_formula_weight         1985.00
_chemical_name_systematic        '[{HPh2SiO(py)UOU(py)OSiPh2H}(LA)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-12-20 deposited with the CCDC.
2018-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.099(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8381(5)
_cell_length_b                   17.7807(2)
_cell_length_c                   21.4711(4)
_cell_measurement_reflns_used    19902
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.7760
_cell_measurement_theta_min      3.3510
_cell_volume                     8307.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            125163
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.958
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.982
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.766
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.766
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7300
_reflns_number_total             8502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc00341f2.cif
_cod_data_source_block           5py_py
_cod_depositor_comments
'Adding full bibliography for 7121458--7121462.cif.'
_cod_database_code               7121461
_shelx_shelxl_version_number     2017/1
_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_min   0.506
_shelx_estimated_absorpt_t_max   0.790
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.40543(2) 0.46455(2) 0.73521(2) 0.01359(7) Uani 1 1 d . . . . .
Si1 Si 0.24860(6) 0.42793(7) 0.71019(6) 0.0203(3) Uani 1 1 d . . . . .
O3 O 0.500000 0.4717(2) 0.750000 0.0154(9) Uani 1 2 d S T P . .
O1 O 0.31371(15) 0.47084(15) 0.72901(17) 0.0212(7) Uani 1 1 d . . . . .
N6 N 0.59165(15) 0.33813(19) 0.71750(16) 0.0164(7) Uani 1 1 d . . . . .
N1 N 0.36183(18) 0.52931(18) 0.61648(19) 0.0188(8) Uani 1 1 d . . . . .
N5 N 0.56710(17) 0.46786(18) 0.63572(18) 0.0164(7) Uani 1 1 d . . . . .
N2 N 0.35487(17) 0.37606(19) 0.64096(17) 0.0187(7) Uani 1 1 d . . . . .
N9 N 0.38930(17) 0.6085(2) 0.75424(18) 0.0216(8) Uani 1 1 d . . . . .
C40 C 0.60517(19) 0.2665(2) 0.7404(2) 0.0167(8) Uani 1 1 d . . . . .
C35 C 0.6245(2) 0.2442(2) 0.8149(2) 0.0196(9) Uani 1 1 d . . . . .
C44 C 0.56765(19) 0.4024(2) 0.6095(2) 0.0195(9) Uani 1 1 d . . . . .
H44 H 0.561652 0.399357 0.563028 0.023 Uiso 1 1 calc R U . . .
C45 C 0.5680(2) 0.5340(2) 0.5990(2) 0.0204(9) Uani 1 1 d . . . . .
C56 C 0.42244(19) 0.6239(2) 0.5893(2) 0.0180(8) Uani 1 1 d . . . . .
C55 C 0.3672(2) 0.6044(2) 0.5966(2) 0.0208(9) Uani 1 1 d . . . . .
C1 C 0.3185(2) 0.4890(3) 0.5728(2) 0.0224(9) Uani 1 1 d . . . . .
H1A H 0.290462 0.511943 0.532009 0.027 Uiso 1 1 calc R U . . .
C59 C 0.3421(2) 0.6373(3) 0.7633(3) 0.0299(11) Uani 1 1 d . . . . .
H59 H 0.313842 0.604149 0.770112 0.036 Uiso 1 1 calc R U . . .
C43 C 0.57686(19) 0.3355(2) 0.6477(2) 0.0170(8) Uani 1 1 d . . . . .
C57 C 0.46837(19) 0.5708(2) 0.5987(2) 0.0172(8) Uani 1 1 d . . . . .
H57 H 0.463752 0.521326 0.612702 0.021 Uiso 1 1 calc R U . . .
C5 C 0.33623(19) 0.3037(2) 0.6365(2) 0.0182(8) Uani 1 1 d . . . . .
C58 C 0.5206(2) 0.5884(2) 0.5883(2) 0.0179(9) Uani 1 1 d . . . . .
C36 C 0.5659(2) 0.2345(2) 0.8286(2) 0.0211(9) Uani 1 1 d . . . . .
H36A H 0.542515 0.282308 0.817300 0.025 Uiso 1 1 calc R U . . .
H36B H 0.539674 0.195403 0.797414 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2818(2) 0.2926(2) 0.5767(2) 0.0241(10) Uani 1 1 d . . . . .
H4 H 0.259802 0.246916 0.561722 0.029 Uiso 1 1 calc R U . . .
C54 C 0.3225(2) 0.6573(3) 0.5858(2) 0.0268(10) Uani 1 1 d . . . . .
H54 H 0.285569 0.643903 0.589897 0.032 Uiso 1 1 calc R U . . .
C42 C 0.5808(2) 0.2617(2) 0.6279(2) 0.0220(9) Uani 1 1 d . . . . .
H42 H 0.573153 0.244822 0.583150 0.026 Uiso 1 1 calc R U . . .
C39 C 0.7170(2) 0.1641(3) 0.8153(2) 0.0275(10) Uani 1 1 d . . . . .
H39A H 0.705888 0.169488 0.766284 0.041 Uiso 1 1 calc R U . . .
H39B H 0.737286 0.115544 0.830987 0.041 Uiso 1 1 calc R U . . .
H39C H 0.745011 0.204808 0.839946 0.041 Uiso 1 1 calc R U . . .
C46 C 0.6144(2) 0.5498(3) 0.5790(2) 0.0254(10) Uani 1 1 d . . . . .
H46 H 0.644255 0.512456 0.583223 0.030 Uiso 1 1 calc R U . . .
C63 C 0.4271(3) 0.6563(3) 0.7450(3) 0.0442(14) Uani 1 1 d . . . . .
H63 H 0.460908 0.636422 0.737765 0.053 Uiso 1 1 calc R U . . .
C2 C 0.3116(2) 0.4121(2) 0.5835(2) 0.0187(9) Uani 1 1 d . . . . .
C3 C 0.2673(2) 0.3616(3) 0.5446(2) 0.0251(10) Uani 1 1 d . . . . .
H3 H 0.233056 0.372292 0.503095 0.030 Uiso 1 1 calc R U . . .
C49 C 0.5275(2) 0.6632(2) 0.5658(2) 0.0224(9) Uani 1 1 d . . . . .
C41 C 0.5981(2) 0.2180(2) 0.6859(2) 0.0235(9) Uani 1 1 d . . . . .
H41 H 0.604060 0.165030 0.688564 0.028 Uiso 1 1 calc R U . . .
C51 C 0.4301(2) 0.6995(2) 0.5699(2) 0.0212(9) Uani 1 1 d . . . . .
C48 C 0.5781(2) 0.6763(3) 0.5476(2) 0.0275(10) Uani 1 1 d . . . . .
H48 H 0.583401 0.724813 0.532190 0.033 Uiso 1 1 calc R U . . .
C50 C 0.4821(2) 0.7166(2) 0.5583(2) 0.0231(10) Uani 1 1 d . . . . .
H50 H 0.486823 0.766217 0.544890 0.028 Uiso 1 1 calc R U . . .
C68 C 0.2575(2) 0.3872(3) 0.9033(3) 0.0343(12) Uani 1 1 d . . . . .
H68 H 0.284924 0.360943 0.942409 0.041 Uiso 1 1 calc R U . . .
C70 C 0.1855(2) 0.4739(3) 0.6362(3) 0.0301(11) Uani 1 1 d . . . . .
C69 C 0.2677(2) 0.3887(3) 0.8440(2) 0.0293(10) Uani 1 1 d . . . . .
H69 H 0.301821 0.362091 0.842808 0.035 Uiso 1 1 calc R U . . .
C65 C 0.1795(2) 0.4665(2) 0.7903(3) 0.0259(10) Uani 1 1 d . . . . .
H65 H 0.152918 0.495068 0.752261 0.031 Uiso 1 1 calc R U . . .
C38 C 0.6592(2) 0.1681(2) 0.8289(2) 0.0215(9) Uani 1 1 d . . . . .
H38A H 0.670586 0.154713 0.877350 0.026 Uiso 1 1 calc R U . . .
H38B H 0.630319 0.129087 0.800805 0.026 Uiso 1 1 calc R U . . .
C52 C 0.3831(2) 0.7533(3) 0.5613(2) 0.0293(11) Uani 1 1 d . . . . .
H52 H 0.388045 0.804026 0.550577 0.035 Uiso 1 1 calc R U . . .
C71 C 0.1830(3) 0.5512(3) 0.6270(3) 0.0400(13) Uani 1 1 d . . . . .
H71 H 0.213979 0.581697 0.659346 0.048 Uiso 1 1 calc R U . . .
C47 C 0.6182(2) 0.6216(3) 0.5518(2) 0.0286(10) Uani 1 1 d . . . . .
H47 H 0.649720 0.631029 0.536464 0.034 Uiso 1 1 calc R U . . .
C64 C 0.2296(2) 0.4279(2) 0.7868(2) 0.0227(9) Uani 1 1 d . . . . .
C60 C 0.3324(3) 0.7140(3) 0.7632(3) 0.0457(15) Uani 1 1 d . . . . .
H60 H 0.297881 0.732812 0.769576 0.055 Uiso 1 1 calc R U . . .
C53 C 0.3312(2) 0.7322(3) 0.5683(2) 0.0325(12) Uani 1 1 d . . . . .
H53 H 0.299959 0.768493 0.561425 0.039 Uiso 1 1 calc R U . . .
C61 C 0.3726(3) 0.7624(3) 0.7538(3) 0.0361(12) Uani 1 1 d . . . . .
H61 H 0.366629 0.815254 0.753486 0.043 Uiso 1 1 calc R U . . .
C66 C 0.1687(3) 0.4632(3) 0.8486(3) 0.0332(13) Uani 1 1 d . . . . .
H66 H 0.133997 0.488515 0.849671 0.040 Uiso 1 1 calc R U . . .
C37 C 0.5778(2) 0.2127(3) 0.9020(2) 0.0358(12) Uani 1 1 d . . . . .
H37A H 0.596194 0.162435 0.911984 0.054 Uiso 1 1 calc R U . . .
H37B H 0.538870 0.212577 0.907351 0.054 Uiso 1 1 calc R U . . .
H37C H 0.605946 0.249159 0.933718 0.054 Uiso 1 1 calc R U . . .
C67 C 0.2069(2) 0.4244(3) 0.9049(2) 0.0336(12) Uani 1 1 d . . . . .
H67 H 0.198883 0.422818 0.944726 0.040 Uiso 1 1 calc R U . . .
C74 C 0.0932(4) 0.4651(5) 0.5306(4) 0.073(3) Uani 1 1 d . . . . .
H74 H 0.062866 0.435237 0.496774 0.088 Uiso 1 1 calc R U . . .
C75 C 0.1394(3) 0.4317(4) 0.5869(3) 0.0504(16) Uani 1 1 d . . . . .
H75 H 0.139385 0.378575 0.591880 0.060 Uiso 1 1 calc R U . . .
C73 C 0.0922(4) 0.5428(5) 0.5247(4) 0.072(3) Uani 1 1 d . . . . .
H73 H 0.060259 0.566259 0.487127 0.087 Uiso 1 1 calc R U . . .
C62 C 0.4211(3) 0.7329(3) 0.7451(3) 0.0464(15) Uani 1 1 d . . . . .
H62 H 0.450552 0.764765 0.739190 0.056 Uiso 1 1 calc R U . . .
C72 C 0.1361(3) 0.5856(4) 0.5718(3) 0.0534(17) Uani 1 1 d . . . . .
H72 H 0.135065 0.638757 0.567170 0.064 Uiso 1 1 calc R U . . .
C103 C 0.5023(5) 1.0277(3) 0.7385(5) 0.037(4) Uani 0.5 1 d G . P A -1
H103 H 0.507462 1.067403 0.711624 0.045 Uiso 0.5 1 calc R U P A -1
C102 C 0.4892(4) 1.0440(3) 0.7944(5) 0.039(3) Uani 0.5 1 d G . P A -1
H102 H 0.485344 1.094745 0.805819 0.047 Uiso 0.5 1 calc R U P A -1
C101 C 0.4817(4) 0.9859(4) 0.8337(4) 0.040(3) Uani 0.5 1 d G . P A -1
H101 H 0.472713 0.996974 0.871911 0.048 Uiso 0.5 1 calc R U P A -1
C100 C 0.4873(5) 0.9116(3) 0.8170(5) 0.054(4) Uani 0.5 1 d G . P A -1
H100 H 0.482199 0.871860 0.843808 0.065 Uiso 0.5 1 calc R U P A -1
N100 N 0.5005(6) 0.8953(3) 0.7610(5) 0.052(3) Uani 0.5 1 d G . P A -1
C104 C 0.5080(6) 0.9534(4) 0.7218(5) 0.051(3) Uani 0.5 1 d G . P A -1
H104 H 0.516948 0.942287 0.683520 0.061 Uiso 0.5 1 calc R U P A -1
H80 H 0.248(2) 0.354(3) 0.692(3) 0.040(15) Uiso 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O1 U1 O3 172.19(12) . .
O1 U1 N2 80.62(12) . .
O3 U1 N2 106.97(11) . .
O1 U1 N6 85.94(11) . 2_656
O3 U1 N6 98.17(12) . 2_656
N2 U1 N6 71.08(11) . 2_656
O1 U1 N5 82.53(12) . 2_656
O3 U1 N5 92.82(8) . 2_656
N2 U1 N5 136.47(11) . 2_656
N6 U1 N5 67.92(10) 2_656 2_656
O1 U1 N1 85.79(12) . .
O3 U1 N1 95.40(10) . .
N2 U1 N1 67.05(11) . .
N6 U1 N1 138.10(11) 2_656 .
N5 U1 N1 150.52(10) 2_656 .
O1 U1 N9 75.49(11) . .
O3 U1 N9 97.47(13) . .
N2 U1 N9 133.94(11) . .
N6 U1 N9 143.45(11) 2_656 .
N5 U1 N9 78.50(11) 2_656 .
N1 U1 N9 72.38(11) . .
O1 Si1 C70 111.1(2) . .
O1 Si1 C64 109.28(18) . .
C70 Si1 C64 110.3(2) . .
O1 Si1 H80 115(2) . .
C70 Si1 H80 105(2) . .
C64 Si1 H80 105(2) . .
U1 O3 U1 173.2(2) . 2_656
Si1 O1 U1 147.05(18) . .
C40 N6 C43 106.0(3) . .
C40 N6 U1 138.4(3) . 2_656
C43 N6 U1 115.3(3) . 2_656
C1 N1 C55 116.4(4) . .
C1 N1 U1 110.4(3) . .
C55 N1 U1 131.5(3) . .
C44 N5 C45 119.9(4) . .
C44 N5 U1 113.8(3) . 2_656
C45 N5 U1 124.1(3) . 2_656
C5 N2 C2 105.7(3) . .
C5 N2 U1 134.8(3) . .
C2 N2 U1 111.7(3) . .
C63 N9 C59 116.7(4) . .
C63 N9 U1 116.9(3) . .
C59 N9 U1 125.7(3) . .
N6 C40 C41 110.2(4) . .
N6 C40 C35 123.3(4) . .
C41 C40 C35 126.5(4) . .
C5 C35 C40 112.3(3) 2_656 .
C5 C35 C38 110.2(3) 2_656 .
C40 C35 C38 109.8(3) . .
C5 C35 C36 107.3(3) 2_656 .
C40 C35 C36 108.5(3) . .
C38 C35 C36 108.4(3) . .
N5 C44 C43 122.1(4) . .
N5 C44 H44 118.9 . .
C43 C44 H44 118.9 . .
C46 C45 N5 122.7(4) . .
C46 C45 C58 119.7(4) . .
N5 C45 C58 117.3(4) . .
C57 C56 C55 121.4(4) . .
C57 C56 C51 119.3(4) . .
C55 C56 C51 119.3(4) . .
C54 C55 N1 122.4(4) . .
C54 C55 C56 120.2(4) . .
N1 C55 C56 117.4(4) . .
N1 C1 C2 122.2(4) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
N9 C59 C60 122.2(5) . .
N9 C59 H59 118.9 . .
C60 C59 H59 118.9 . .
N6 C43 C42 110.0(3) . .
N6 C43 C44 120.5(4) . .
C42 C43 C44 129.0(4) . .
C58 C57 C56 121.7(4) . .
C58 C57 H57 119.2 . .
C56 C57 H57 119.2 . .
N2 C5 C4 110.5(4) . .
N2 C5 C35 121.6(4) . 2_656
C4 C5 C35 127.4(4) . 2_656
C57 C58 C45 121.4(4) . .
C57 C58 C49 119.6(4) . .
C45 C58 C49 119.0(4) . .
C37 C36 C35 114.8(4) . .
C37 C36 H36A 108.6 . .
C35 C36 H36A 108.6 . .
C37 C36 H36B 108.6 . .
C35 C36 H36B 108.6 . .
H36A C36 H36B 107.5 . .
C3 C4 C5 106.2(4) . .
C3 C4 H4 126.9 . .
C5 C4 H4 126.9 . .
C55 C54 C53 120.1(5) . .
C55 C54 H54 120.0 . .
C53 C54 H54 120.0 . .
C41 C42 C43 106.7(4) . .
C41 C42 H42 126.7 . .
C43 C42 H42 126.7 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C45 C46 C47 120.5(4) . .
C45 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
N9 C63 C62 124.5(5) . .
N9 C63 H63 117.7 . .
C62 C63 H63 117.7 . .
C3 C2 N2 110.1(4) . .
C3 C2 C1 130.2(4) . .
N2 C2 C1 119.8(4) . .
C2 C3 C4 107.6(4) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
C50 C49 C48 124.0(4) . .
C50 C49 C58 118.2(4) . .
C48 C49 C58 117.7(4) . .
C42 C41 C40 107.1(4) . .
C42 C41 H41 126.4 . .
C40 C41 H41 126.4 . .
C50 C51 C52 122.7(4) . .
C50 C51 C56 118.8(4) . .
C52 C51 C56 118.5(4) . .
C47 C48 C49 121.4(4) . .
C47 C48 H48 119.3 . .
C49 C48 H48 119.3 . .
C51 C50 C49 122.4(4) . .
C51 C50 H50 118.8 . .
C49 C50 H50 118.8 . .
C67 C68 C69 119.5(5) . .
C67 C68 H68 120.3 . .
C69 C68 H68 120.3 . .
C71 C70 C75 116.8(5) . .
C71 C70 Si1 121.8(4) . .
C75 C70 Si1 121.4(4) . .
C64 C69 C68 121.7(5) . .
C64 C69 H69 119.2 . .
C68 C69 H69 119.2 . .
C66 C65 C64 120.3(5) . .
C66 C65 H65 119.8 . .
C64 C65 H65 119.8 . .
C39 C38 C35 117.1(4) . .
C39 C38 H38A 108.0 . .
C35 C38 H38A 108.0 . .
C39 C38 H38B 108.0 . .
C35 C38 H38B 108.0 . .
H38A C38 H38B 107.3 . .
C53 C52 C51 120.2(4) . .
C53 C52 H52 119.9 . .
C51 C52 H52 119.9 . .
C70 C71 C72 121.9(6) . .
C70 C71 H71 119.1 . .
C72 C71 H71 119.1 . .
C48 C47 C46 121.1(4) . .
C48 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
C69 C64 C65 117.7(4) . .
C69 C64 Si1 118.2(4) . .
C65 C64 Si1 124.1(4) . .
C61 C60 C59 119.8(5) . .
C61 C60 H60 120.1 . .
C59 C60 H60 120.1 . .
C52 C53 C54 121.7(4) . .
C52 C53 H53 119.1 . .
C54 C53 H53 119.1 . .
C62 C61 C60 117.9(5) . .
C62 C61 H61 121.0 . .
C60 C61 H61 121.0 . .
C67 C66 C65 121.4(5) . .
C67 C66 H66 119.3 . .
C65 C66 H66 119.3 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C66 C67 C68 119.4(5) . .
C66 C67 H67 120.3 . .
C68 C67 H67 120.3 . .
C73 C74 C75 118.8(7) . .
C73 C74 H74 120.6 . .
C75 C74 H74 120.6 . .
C74 C75 C70 121.9(7) . .
C74 C75 H75 119.1 . .
C70 C75 H75 119.1 . .
C72 C73 C74 120.9(6) . .
C72 C73 H73 119.6 . .
C74 C73 H73 119.6 . .
C61 C62 C63 118.8(5) . .
C61 C62 H62 120.6 . .
C63 C62 H62 120.6 . .
C73 C72 C71 119.7(6) . .
C73 C72 H72 120.1 . .
C71 C72 H72 120.1 . .
C102 C103 C104 120.0 . .
C102 C103 H103 120.0 . .
C104 C103 H103 120.0 . .
C101 C102 C103 120.0 . .
C101 C102 H102 120.0 . .
C103 C102 H102 120.0 . .
C100 C101 C102 120.0 . .
C100 C101 H101 120.0 . .
C102 C101 H101 120.0 . .
C101 C100 N100 120.0 . .
C101 C100 H100 120.0 . .
N100 C100 H100 120.0 . .
C104 N100 C100 120.0 . .
N100 C104 C103 120.0 . .
N100 C104 H104 120.0 . .
C103 C104 H104 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.138(3) .
U1 O3 2.1482(3) .
U1 N2 2.456(3) .
U1 N6 2.456(3) 2_656
U1 N5 2.575(3) 2_656
U1 N1 2.596(4) .
U1 N9 2.644(4) .
Si1 O1 1.626(3) .
Si1 C70 1.872(5) .
Si1 C64 1.877(5) .
Si1 H80 1.37(5) .
N6 C40 1.356(5) .
N6 C43 1.393(5) .
N1 C1 1.292(6) .
N1 C55 1.424(5) .
N5 C44 1.295(5) .
N5 C45 1.421(5) .
N2 C5 1.351(5) .
N2 C2 1.398(5) .
N9 C63 1.311(7) .
N9 C59 1.320(6) .
C40 C41 1.406(6) .
C40 C35 1.525(6) .
C35 C5 1.513(6) 2_656
C35 C38 1.551(6) .
C35 C36 1.552(6) .
C44 C43 1.411(6) .
C44 H44 0.9500 .
C45 C46 1.370(7) .
C45 C58 1.433(6) .
C56 C57 1.397(6) .
C56 C55 1.431(6) .
C56 C51 1.440(6) .
C55 C54 1.368(6) .
C1 C2 1.407(6) .
C1 H1A 0.9500 .
C59 C60 1.383(7) .
C59 H59 0.9500 .
C43 C42 1.394(6) .
C57 C58 1.388(6) .
C57 H57 0.9500 .
C5 C4 1.417(6) .
C58 C49 1.447(6) .
C36 C37 1.534(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C4 C3 1.379(6) .
C4 H4 0.9500 .
C54 C53 1.423(6) .
C54 H54 0.9500 .
C42 C41 1.382(6) .
C42 H42 0.9500 .
C39 C38 1.522(6) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C46 C47 1.423(6) .
C46 H46 0.9500 .
C63 C62 1.371(8) .
C63 H63 0.9500 .
C2 C3 1.378(6) .
C3 H3 0.9500 .
C49 C50 1.399(6) .
C49 C48 1.430(6) .
C41 H41 0.9500 .
C51 C50 1.393(7) .
C51 C52 1.428(6) .
C48 C47 1.341(7) .
C48 H48 0.9500 .
C50 H50 0.9500 .
C68 C67 1.388(8) .
C68 C69 1.391(7) .
C68 H68 0.9500 .
C70 C71 1.387(7) .
C70 C75 1.394(8) .
C69 C64 1.381(7) .
C69 H69 0.9500 .
C65 C66 1.378(7) .
C65 C64 1.406(7) .
C65 H65 0.9500 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C52 C53 1.358(7) .
C52 H52 0.9500 .
C71 C72 1.395(7) .
C71 H71 0.9500 .
C47 H47 0.9500 .
C60 C61 1.361(7) .
C60 H60 0.9500 .
C53 H53 0.9500 .
C61 C62 1.351(8) .
C61 H61 0.9500 .
C66 C67 1.367(8) .
C66 H66 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C67 H67 0.9500 .
C74 C73 1.385(10) .
C74 C75 1.394(10) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C73 C72 1.355(11) .
C73 H73 0.9500 .
C62 H62 0.9500 .
C72 H72 0.9500 .
C103 C102 1.3900 .
C103 C104 1.3900 .
C103 H103 0.9500 .
C102 C101 1.3900 .
C102 H102 0.9500 .
C101 C100 1.3900 .
C101 H101 0.9500 .
C100 N100 1.3900 .
C100 H100 0.9500 .
N100 C104 1.3900 .
C104 H104 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188562
