#------------------------------------------------------------------------------
#$Date: 2017-07-06 04:30:55 +0300 (Thu, 06 Jul 2017) $
#$Revision: 198497 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/64/1546482.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_1546482
loop_
_publ_author_name
'Gardner, Benedict'
'King, David M.'
'Tuna, Floriana'
'Wooles, Ashley'
'Chilton, Nicholas F.'
'Liddle, Stephen'
_publ_section_title
;
 Assessing Crystal Field and Magnetic Interactions in
 Diuranium-μ-Chalcogenide Triamidoamine Complexes With UIV-E-UIV Cores (E
 = S, Se, Te): Implications for Determining the Presence or Absence of
 Actinide-Actinide Magnetic Exchange
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC01998J
_journal_year                    2017
_chemical_formula_moiety         'C66 H150 N8 S2 Si6 U2'
_chemical_formula_sum            'C66 H150 N8 S2 Si6 U2'
_chemical_formula_weight         1764.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-30 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 144.194(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9125(10)
_cell_length_b                   22.4587(4)
_cell_length_c                   23.3257(18)
_cell_measurement_reflns_used    24764
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.41
_cell_measurement_theta_min      3.74
_cell_volume                     3957.5(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
enCIFer (Allen et al., 2004); PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39692
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.610
_diffrn_reflns_theta_min         3.790
_exptl_absorpt_coefficient_mu    13.098
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.1618
_exptl_crystal_size_mid          0.1217
_exptl_crystal_size_min          0.0830
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0289P)²+10.1320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7879
_reflns_number_total             7983
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc01998j2.cif
_cod_data_source_block           4
_cod_original_cell_volume        3957.5(10)
_cod_database_code               1546482
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
U1 U 0.22776(2) 0.47217(2) 0.80775(2) 0.01526(4) Uani 1 1 d . .
S1 S 0.42822(12) 0.48087(4) 1.00175(6) 0.02744(18) Uani 1 1 d . .
N1 N -0.0332(4) 0.47692(12) 0.7373(2) 0.0182(6) Uani 1 1 d . .
Si1 Si -0.11580(11) 0.46424(4) 0.76952(6) 0.01705(17) Uani 1 1 d . .
C1 C -0.0988(5) 0.53625(15) 0.8190(3) 0.0244(7) Uani 1 1 d . .
H1 H 0.0249 0.5508 0.8683 0.029 Uiso 1 1 calc R U
C2 C -0.1204(5) 0.53134(17) 0.8745(3) 0.0284(8) Uani 1 1 d . .
H2A H -0.2371 0.5147 0.8311 0.043 Uiso 1 1 calc R U
H2B H -0.1098 0.5710 0.8966 0.043 Uiso 1 1 calc R U
H2C H -0.0281 0.5052 0.9315 0.043 Uiso 1 1 calc R U
C3 C -0.2196(5) 0.58533(16) 0.7404(3) 0.0304(8) Uani 1 1 d . .
H3A H -0.1896 0.5925 0.7137 0.046 Uiso 1 1 calc R U
H3B H -0.2028 0.6221 0.7700 0.046 Uiso 1 1 calc R U
H3C H -0.3435 0.5727 0.6877 0.046 Uiso 1 1 calc R U
C4 C -0.3572(4) 0.43876(15) 0.6558(2) 0.0211(7) Uani 1 1 d . .
H4 H -0.4139 0.4649 0.6008 0.025 Uiso 1 1 calc R U
C5 C -0.4675(5) 0.44624(17) 0.6614(3) 0.0258(7) Uani 1 1 d . .
H5A H -0.4132 0.4232 0.7169 0.039 Uiso 1 1 calc R U
H5B H -0.5882 0.4319 0.6005 0.039 Uiso 1 1 calc R U
H5C H -0.4711 0.4884 0.6705 0.039 Uiso 1 1 calc R U
C6 C -0.3767(5) 0.37461(17) 0.6250(3) 0.0297(8) Uani 1 1 d . .
H6A H -0.2970 0.3684 0.6281 0.045 Uiso 1 1 calc R U
H6B H -0.4992 0.3678 0.5578 0.045 Uiso 1 1 calc R U
H6C H -0.3464 0.3467 0.6693 0.045 Uiso 1 1 calc R U
C7 C 0.0238(4) 0.40684(15) 0.8712(2) 0.0220(7) Uani 1 1 d . .
H7 H 0.1294 0.4285 0.9339 0.026 Uiso 1 1 calc R U
C8 C 0.0950(5) 0.35697(15) 0.8652(3) 0.0238(7) Uani 1 1 d . .
H8A H -0.0042 0.3352 0.8035 0.036 Uiso 1 1 calc R U
H8B H 0.1664 0.3296 0.9204 0.036 Uiso 1 1 calc R U
H8C H 0.1686 0.3741 0.8678 0.036 Uiso 1 1 calc R U
C9 C -0.0693(5) 0.37859(17) 0.8816(3) 0.0295(8) Uani 1 1 d . .
H9A H -0.1079 0.4100 0.8906 0.044 Uiso 1 1 calc R U
H9B H 0.0133 0.3520 0.9385 0.044 Uiso 1 1 calc R U
H9C H -0.1724 0.3558 0.8223 0.044 Uiso 1 1 calc R U
C10 C -0.1640(4) 0.50364(16) 0.6383(2) 0.0221(7) Uani 1 1 d . .
H10A H -0.1140 0.5401 0.6432 0.027 Uiso 1 1 calc R U
H10B H -0.2730 0.5147 0.6103 0.027 Uiso 1 1 calc R U
C11 C -0.2074(5) 0.45833(17) 0.5722(2) 0.0252(7) Uani 1 1 d . .
H11A H -0.2513 0.4209 0.5699 0.030 Uiso 1 1 calc R U
H11B H -0.2999 0.4742 0.5048 0.030 Uiso 1 1 calc R U
N2 N 0.2483(4) 0.37753(12) 0.7835(2) 0.0198(6) Uani 1 1 d . .
Si2 Si 0.42022(11) 0.33045(4) 0.84053(6) 0.01825(17) Uani 1 1 d . .
C12 C 0.6285(5) 0.37754(15) 0.9322(3) 0.0248(7) Uani 1 1 d . .
H12 H 0.6470 0.3919 0.9806 0.030 Uiso 1 1 calc R U
C13 C 0.6178(5) 0.43387(16) 0.8898(3) 0.0274(8) Uani 1 1 d . .
H13A H 0.6192 0.4224 0.8499 0.041 Uiso 1 1 calc R U
H13B H 0.7193 0.4596 0.9436 0.041 Uiso 1 1 calc R U
H13C H 0.5079 0.4553 0.8489 0.041 Uiso 1 1 calc R U
C14 C 0.7959(5) 0.34198(19) 0.9916(3) 0.0415(10) Uani 1 1 d . .
H14A H 0.8149 0.3105 1.0286 0.062 Uiso 1 1 calc R U
H14B H 0.8984 0.3687 1.0372 0.062 Uiso 1 1 calc R U
H14C H 0.7810 0.3241 0.9469 0.062 Uiso 1 1 calc R U
C15 C 0.4554(5) 0.27031(16) 0.9132(3) 0.0258(7) Uani 1 1 d . .
H15 H 0.5208 0.2903 0.9745 0.031 Uiso 1 1 calc R U
C16 C 0.2883(6) 0.24469(17) 0.8655(3) 0.0332(8) Uani 1 1 d . .
H16A H 0.2129 0.2773 0.8452 0.050 Uiso 1 1 calc R U
H16B H 0.3211 0.2193 0.9127 0.050 Uiso 1 1 calc R U
H16C H 0.2237 0.2211 0.8081 0.050 Uiso 1 1 calc R U
C17 C 0.5734(6) 0.21756(19) 0.9476(4) 0.0406(10) Uani 1 1 d . .
H17A H 0.5128 0.1946 0.8906 0.061 Uiso 1 1 calc R U
H17B H 0.5965 0.1919 0.9911 0.061 Uiso 1 1 calc R U
H17C H 0.6858 0.2328 0.9830 0.061 Uiso 1 1 calc R U
C18 C 0.3950(5) 0.28961(16) 0.7576(3) 0.0270(7) Uani 1 1 d . .
H18 H 0.5018 0.2634 0.8034 0.032 Uiso 1 1 calc R U
C19 C 0.4065(7) 0.3281(2) 0.7085(3) 0.0401(10) Uani 1 1 d . .
H19A H 0.3097 0.3572 0.6650 0.060 Uiso 1 1 calc R U
H19B H 0.3970 0.3026 0.6703 0.060 Uiso 1 1 calc R U
H19C H 0.5201 0.3491 0.7589 0.060 Uiso 1 1 calc R U
C20 C 0.2384(6) 0.24649(18) 0.6816(3) 0.0330(9) Uani 1 1 d . .
H20A H 0.2302 0.2218 0.7125 0.050 Uiso 1 1 calc R U
H20B H 0.2564 0.2209 0.6561 0.050 Uiso 1 1 calc R U
H20C H 0.1287 0.2692 0.6276 0.050 Uiso 1 1 calc R U
C21 C 0.0684(4) 0.35144(15) 0.6949(2) 0.0239(7) Uani 1 1 d . .
H21A H -0.0004 0.3554 0.7000 0.029 Uiso 1 1 calc R U
H21B H 0.0782 0.3086 0.6900 0.029 Uiso 1 1 calc R U
C22 C -0.0247(5) 0.38394(16) 0.6050(3) 0.0254(7) Uani 1 1 d . .
H22A H 0.0450 0.3808 0.6005 0.030 Uiso 1 1 calc R U
H22B H -0.1429 0.3663 0.5452 0.030 Uiso 1 1 calc R U
N3 N 0.2192(4) 0.53849(12) 0.7307(2) 0.0185(5) Uani 1 1 d . .
Si3 Si 0.24687(12) 0.61491(4) 0.73320(6) 0.02004(17) Uani 1 1 d . .
C23 C 0.2913(5) 0.65011(16) 0.8256(3) 0.0261(7) Uani 1 1 d . .
H23 H 0.4092 0.6348 0.8912 0.031 Uiso 1 1 calc R U
C24 C 0.1606(6) 0.63339(18) 0.8143(3) 0.0343(9) Uani 1 1 d . .
H24A H 0.0411 0.6458 0.7495 0.051 Uiso 1 1 calc R U
H24B H 0.1942 0.6535 0.8651 0.051 Uiso 1 1 calc R U
H24C H 0.1628 0.5902 0.8212 0.051 Uiso 1 1 calc R U
C25 C 0.3107(6) 0.71805(17) 0.8299(3) 0.0376(10) Uani 1 1 d . .
H25A H 0.4001 0.7277 0.8410 0.056 Uiso 1 1 calc R U
H25B H 0.3475 0.7342 0.8835 0.056 Uiso 1 1 calc R U
H25C H 0.1970 0.7356 0.7677 0.056 Uiso 1 1 calc R U
C26 C 0.4417(5) 0.63241(17) 0.7719(3) 0.0264(7) Uani 1 1 d . .
H26 H 0.4478 0.6768 0.7718 0.032 Uiso 1 1 calc R U
C27 C 0.4293(5) 0.6087(2) 0.7046(3) 0.0342(9) Uani 1 1 d . .
H27A H 0.4452 0.5654 0.7118 0.051 Uiso 1 1 calc R U
H27B H 0.5219 0.6271 0.7227 0.051 Uiso 1 1 calc R U
H27C H 0.3129 0.6185 0.6364 0.051 Uiso 1 1 calc R U
C28 C 0.6156(5) 0.6123(2) 0.8763(3) 0.0354(9) Uani 1 1 d . .
H28A H 0.6328 0.6323 0.9210 0.053 Uiso 1 1 calc R U
H28B H 0.7133 0.6226 0.8943 0.053 Uiso 1 1 calc R U
H28C H 0.6131 0.5691 0.8810 0.053 Uiso 1 1 calc R U
C29 C 0.0464(5) 0.64983(16) 0.6053(3) 0.0259(7) Uani 1 1 d . .
H29 H 0.0082 0.6207 0.5581 0.031 Uiso 1 1 calc R U
C30 C -0.1141(5) 0.66010(18) 0.5719(3) 0.0314(8) Uani 1 1 d . .
H30A H -0.1476 0.6225 0.5752 0.047 Uiso 1 1 calc R U
H30B H -0.2133 0.6748 0.5042 0.047 Uiso 1 1 calc R U
H30C H -0.0844 0.6896 0.6147 0.047 Uiso 1 1 calc R U
C31 C 0.0877(6) 0.70834(18) 0.5924(3) 0.0350(9) Uani 1 1 d . .
H31A H 0.1374 0.7371 0.6419 0.053 Uiso 1 1 calc R U
H31B H -0.0215 0.7245 0.5268 0.053 Uiso 1 1 calc R U
H31C H 0.1734 0.7007 0.6002 0.053 Uiso 1 1 calc R U
C32 C 0.1654(5) 0.50726(16) 0.6528(2) 0.0222(7) Uani 1 1 d . .
H32A H 0.2419 0.4720 0.6810 0.027 Uiso 1 1 calc R U
H32B H 0.1793 0.5343 0.6259 0.027 Uiso 1 1 calc R U
C33 C -0.0257(5) 0.48792(17) 0.5722(2) 0.0246(7) Uani 1 1 d . .
H33A H -0.1026 0.5232 0.5433 0.030 Uiso 1 1 calc R U
H33B H -0.0633 0.4674 0.5198 0.030 Uiso 1 1 calc R U
N4 N -0.0428(4) 0.44718(13) 0.6139(2) 0.0212(6) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 U1 N3 107.93(10) . .
N1 U1 N2 105.69(10) . .
N3 U1 N2 110.95(10) . .
N1 U1 N4 69.57(10) . .
N3 U1 N4 69.23(9) . .
N2 U1 N4 69.10(9) . .
N1 U1 S1 92.86(8) . .
N3 U1 S1 127.44(7) . .
N2 U1 S1 108.61(7) . .
N4 U1 S1 160.01(6) . .
N1 U1 S1 128.34(8) . 3_667
N3 U1 S1 90.29(7) . 3_667
N2 U1 S1 112.05(7) . 3_667
N4 U1 S1 157.39(6) . 3_667
S1 U1 S1 42.57(4) . 3_667
S1 S1 U1 70.27(5) 3_667 .
S1 S1 U1 67.16(4) 3_667 3_667
U1 S1 U1 137.43(4) . 3_667
C10 N1 Si1 114.2(2) . .
C10 N1 U1 107.1(2) . .
Si1 N1 U1 138.39(15) . .
N1 Si1 C1 108.20(15) . .
N1 Si1 C7 110.75(14) . .
C1 Si1 C7 107.15(16) . .
N1 Si1 C4 109.04(15) . .
C1 Si1 C4 110.71(16) . .
C7 Si1 C4 110.95(15) . .
C2 C1 C3 110.7(3) . .
C2 C1 Si1 116.3(2) . .
C3 C1 Si1 112.4(3) . .
C2 C1 H1 105.5 . .
C3 C1 H1 105.5 . .
Si1 C1 H1 105.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C6 C4 C5 109.2(3) . .
C6 C4 Si1 113.2(2) . .
C5 C4 Si1 115.3(2) . .
C6 C4 H4 106.2 . .
C5 C4 H4 106.2 . .
Si1 C4 H4 106.2 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C9 108.5(3) . .
C8 C7 Si1 114.5(2) . .
C9 C7 Si1 113.9(2) . .
C8 C7 H7 106.4 . .
C9 C7 H7 106.4 . .
Si1 C7 H7 106.4 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C10 C11 108.9(3) . .
N1 C10 U1 45.02(15) . .
C11 C10 U1 91.1(2) . .
N1 C10 H10A 109.9 . .
C11 C10 H10A 109.9 . .
U1 C10 H10A 78.5 . .
N1 C10 H10B 109.9 . .
C11 C10 H10B 109.9 . .
U1 C10 H10B 153.0 . .
H10A C10 H10B 108.3 . .
N4 C11 C10 107.1(3) . .
N4 C11 H11A 110.3 . .
C10 C11 H11A 110.3 . .
N4 C11 H11B 110.3 . .
C10 C11 H11B 110.3 . .
H11A C11 H11B 108.5 . .
C21 N2 Si2 114.1(2) . .
C21 N2 U1 110.3(2) . .
Si2 N2 U1 135.50(15) . .
N2 Si2 C12 106.66(15) . .
N2 Si2 C15 110.24(15) . .
C12 Si2 C15 107.14(17) . .
N2 Si2 C18 116.88(16) . .
C12 Si2 C18 109.24(17) . .
C15 Si2 C18 106.32(16) . .
C14 C12 C13 109.5(3) . .
C14 C12 Si2 113.4(3) . .
C13 C12 Si2 115.3(2) . .
C14 C12 H12 105.9 . .
C13 C12 H12 105.9 . .
Si2 C12 H12 105.9 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C17 107.8(3) . .
C16 C15 Si2 116.2(3) . .
C17 C15 Si2 115.3(3) . .
C16 C15 H15 105.5 . .
C17 C15 H15 105.5 . .
Si2 C15 H15 105.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C20 C18 C19 109.1(3) . .
C20 C18 Si2 117.1(3) . .
C19 C18 Si2 116.3(3) . .
C20 C18 H18 104.2 . .
C19 C18 H18 104.2 . .
Si2 C18 H18 104.2 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N2 C21 C22 108.9(3) . .
N2 C21 H21A 109.9 . .
C22 C21 H21A 109.9 . .
N2 C21 H21B 109.9 . .
C22 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
N4 C22 C21 107.8(3) . .
N4 C22 H22A 110.1 . .
C21 C22 H22A 110.1 . .
N4 C22 H22B 110.1 . .
C21 C22 H22B 110.1 . .
H22A C22 H22B 108.5 . .
C32 N3 Si3 112.6(2) . .
C32 N3 U1 109.3(2) . .
Si3 N3 U1 137.94(16) . .
N3 Si3 C23 108.28(15) . .
N3 Si3 C26 112.04(16) . .
C23 Si3 C26 108.06(17) . .
N3 Si3 C29 111.59(15) . .
C23 Si3 C29 112.31(17) . .
C26 Si3 C29 104.52(17) . .
C24 C23 C25 110.8(3) . .
C24 C23 Si3 115.3(3) . .
C25 C23 Si3 111.7(3) . .
C24 C23 H23 106.1 . .
C25 C23 H23 106.1 . .
Si3 C23 H23 106.1 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C28 C26 C27 109.1(3) . .
C28 C26 Si3 111.5(3) . .
C27 C26 Si3 116.2(3) . .
C28 C26 H26 106.5 . .
C27 C26 H26 106.5 . .
Si3 C26 H26 106.5 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C31 108.3(3) . .
C30 C29 Si3 114.6(3) . .
C31 C29 Si3 114.1(3) . .
C30 C29 H29 106.4 . .
C31 C29 H29 106.4 . .
Si3 C29 H29 106.4 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N3 C32 C33 109.2(3) . .
N3 C32 H32A 109.8 . .
C33 C32 H32A 109.8 . .
N3 C32 H32B 109.8 . .
C33 C32 H32B 109.8 . .
H32A C32 H32B 108.3 . .
N4 C33 C32 108.8(3) . .
N4 C33 H33A 109.9 . .
C32 C33 H33A 109.9 . .
N4 C33 H33B 109.9 . .
C32 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
C11 N4 C33 111.4(3) . .
C11 N4 C22 112.2(3) . .
C33 N4 C22 112.1(3) . .
C11 N4 U1 106.5(2) . .
C33 N4 U1 106.97(19) . .
C22 N4 U1 107.23(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N1 2.254(3) .
U1 N3 2.268(3) .
U1 N2 2.270(3) .
U1 N4 2.709(3) .
U1 S1 2.8666(12) .
U1 S1 2.9280(15) 3_667
S1 S1 2.1041(18) 3_667
S1 U1 2.9281(15) 3_667
N1 C10 1.490(4) .
N1 Si1 1.757(3) .
Si1 C1 1.893(4) .
Si1 C7 1.898(3) .
Si1 C4 1.915(4) .
C1 C2 1.534(5) .
C1 C3 1.540(5) .
C1 H1 1.0000 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C6 1.537(5) .
C4 C5 1.543(5) .
C4 H4 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.526(5) .
C7 C9 1.542(5) .
C7 H7 1.0000 .
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 C11 1.524(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N4 1.473(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
N2 C21 1.491(4) .
N2 Si2 1.739(3) .
Si2 C12 1.896(4) .
Si2 C15 1.912(4) .
Si2 C18 1.915(4) .
C12 C14 1.540(5) .
C12 C13 1.541(5) .
C12 H12 1.0000 .
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 1.526(5) .
C15 C17 1.544(5) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C20 1.535(5) .
C18 C19 1.535(5) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.512(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 N4 1.481(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
N3 C32 1.491(4) .
N3 Si3 1.744(3) .
Si3 C23 1.897(4) .
Si3 C26 1.900(4) .
Si3 C29 1.921(4) .
C23 C24 1.528(6) .
C23 C25 1.537(5) .
C23 H23 1.0000 .
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 C28 1.519(5) .
C26 C27 1.539(5) .
C26 H26 1.0000 .
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 1.528(5) .
C29 C31 1.537(5) .
C29 H29 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.512(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 N4 1.478(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
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
C10 N1 Si1 C1 -83.2(3)
U1 N1 Si1 C1 89.7(2)
C10 N1 Si1 C7 159.6(2)
U1 N1 Si1 C7 -27.5(3)
C10 N1 Si1 C4 37.2(3)
U1 N1 Si1 C4 -149.8(2)
N1 Si1 C1 C2 -165.4(3)
C7 Si1 C1 C2 -45.9(3)
C4 Si1 C1 C2 75.2(3)
N1 Si1 C1 C3 65.5(3)
C7 Si1 C1 C3 -175.0(3)
C4 Si1 C1 C3 -53.9(3)
N1 Si1 C7 C8 -36.0(3)
C1 Si1 C7 C8 -153.8(3)
C4 Si1 C7 C8 85.2(3)
N1 Si1 C7 C9 -161.7(2)
C1 Si1 C7 C9 80.5(3)
C4 Si1 C7 C9 -40.4(3)
Si1 N1 C10 C11 -113.1(3)
U1 N1 C10 C11 71.8(3)
Si1 N1 C10 U1 175.1(3)
N1 C10 C11 N4 -63.6(3)
U1 C10 C11 N4 -21.4(2)
C21 N2 Si2 C12 168.1(2)
U1 N2 Si2 C12 -9.6(3)
C21 N2 Si2 C15 -75.9(3)
U1 N2 Si2 C15 106.4(2)
C21 N2 Si2 C18 45.6(3)
U1 N2 Si2 C18 -132.1(2)
N2 Si2 C12 C14 178.5(3)
C15 Si2 C12 C14 60.4(3)
C18 Si2 C12 C14 -54.3(3)
N2 Si2 C12 C13 -54.1(3)
C15 Si2 C12 C13 -172.2(3)
C18 Si2 C12 C13 73.0(3)
Si2 N2 C21 C22 -110.9(3)
U1 N2 C21 C22 67.4(3)
N2 C21 C22 N4 -61.9(4)
C32 N3 Si3 C23 174.2(2)
U1 N3 Si3 C23 -1.7(3)
C32 N3 Si3 C26 -66.7(3)
U1 N3 Si3 C26 117.4(2)
C32 N3 Si3 C29 50.1(3)
U1 N3 Si3 C29 -125.8(2)
N3 Si3 C23 C24 -50.2(3)
C26 Si3 C23 C24 -171.8(3)
C29 Si3 C23 C24 73.4(3)
N3 Si3 C23 C25 -177.9(3)
C26 Si3 C23 C25 60.5(3)
C29 Si3 C23 C25 -54.3(3)
Si3 N3 C32 C33 -108.8(3)
U1 N3 C32 C33 68.3(3)
N3 C32 C33 N4 -60.1(4)
C10 C11 N4 C33 -91.1(3)
C10 C11 N4 C22 142.3(3)
C10 C11 N4 U1 25.3(3)
C32 C33 N4 C11 140.4(3)
C32 C33 N4 C22 -92.9(3)
C32 C33 N4 U1 24.3(3)
C21 C22 N4 C11 -88.8(3)
C21 C22 N4 C33 144.9(3)
C21 C22 N4 U1 27.8(3)
