#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/56/1515663.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_1515663
loop_
_publ_author_name
'Arnold, Polly L.'
'Turner, Zoë R.'
'Bellabarba, Ronan M.'
'Tooze, Robert P.'
_publ_section_title
;
 Carbon monoxide coupling and functionalisation at a simple uranium
 coordination complex
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              77
_journal_paper_doi               10.1039/c0sc00452a
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C38 H108 N6 O2 Si12 U2, 3(C6 H6)'
_chemical_formula_sum            'C56 H126 N6 O2 Si12 U2'
_chemical_formula_weight         1728.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.254(3)
_cell_angle_beta                 94.779(3)
_cell_angle_gamma                117.609(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0022(5)
_cell_length_b                   11.7354(6)
_cell_length_c                   18.0634(10)
_cell_measurement_reflns_used    9326
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.1
_cell_volume                     2057.05(19)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24088
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  0.6149
_exptl_absorpt_correction_T_min  0.2949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.235
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         9326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0247P)²+1.6070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                8936
_reflns_number_total             9326
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0sc00452a.txt
_cod_data_source_block           po8091_N3UOCCOUN3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2057.05(18)
_cod_database_code               1515663
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.5180(4) -0.0099(4) 0.7829(3) 0.0425(10) Uani 1 1 d .
H1A H 0.6120 0.0029 0.7954 0.064 Uiso 1 1 calc R
H1B H 0.4744 -0.0721 0.7404 0.064 Uiso 1 1 calc R
H1C H 0.4646 -0.0426 0.8257 0.064 Uiso 1 1 calc R
C1S C 0.4562(5) 0.3812(4) 0.5306(3) 0.0479(11) Uani 1 1 d .
H1S H 0.4261 0.2996 0.5517 0.058 Uiso 1 1 calc R
C2 C 0.6265(4) 0.2081(4) 0.6761(2) 0.0339(8) Uani 1 1 d .
H2A H 0.6330 0.2919 0.6639 0.051 Uiso 1 1 calc R
H2B H 0.5808 0.1470 0.6333 0.051 Uiso 1 1 calc R
H2C H 0.7192 0.2173 0.6882 0.051 Uiso 1 1 calc R
C2S C 0.3803(5) 0.4472(5) 0.5344(3) 0.0496(11) Uani 1 1 d .
H2S H 0.2975 0.4107 0.5581 0.060 Uiso 1 1 calc R
C3 C 0.3445(4) 0.1124(4) 0.7246(2) 0.0371(9) Uani 1 1 d .
H3A H 0.2832 0.0710 0.7634 0.056 Uiso 1 1 calc R
H3B H 0.3130 0.0549 0.6798 0.056 Uiso 1 1 calc R
H3C H 0.3430 0.1932 0.7128 0.056 Uiso 1 1 calc R
C3S C 0.4239(5) 0.5648(5) 0.5041(3) 0.0467(11) Uani 1 1 d .
H3S H 0.3712 0.6096 0.5070 0.056 Uiso 1 1 calc R
C4 C 0.6400(4) 0.1859(4) 0.9823(2) 0.0393(9) Uani 1 1 d .
H4A H 0.6230 0.1014 0.9625 0.059 Uiso 1 1 calc R
H4B H 0.6052 0.1771 1.0312 0.059 Uiso 1 1 calc R
H4C H 0.7392 0.2445 0.9869 0.059 Uiso 1 1 calc R
C4S C 0.5372(6) 0.0975(4) 0.4513(3) 0.0536(12) Uani 1 1 d .
H4S H 0.5630 0.1650 0.4176 0.064 Uiso 1 1 calc R
C5 C 0.3600(4) 0.1473(4) 0.9193(3) 0.0439(10) Uani 1 1 d .
H5A H 0.3098 0.1812 0.8867 0.066 Uiso 1 1 calc R
H5B H 0.3351 0.1463 0.9702 0.066 Uiso 1 1 calc R
H5C H 0.3357 0.0595 0.9018 0.066 Uiso 1 1 calc R
C5S C 0.5926(6) -0.0414(5) 0.5260(3) 0.0540(12) Uani 1 1 d .
H5S H 0.6571 -0.0699 0.5440 0.065 Uiso 1 1 calc R
C6 C 0.5879(4) 0.4157(4) 0.9545(2) 0.0354(9) Uani 1 1 d .
H6A H 0.6854 0.4755 0.9513 0.053 Uiso 1 1 calc R
H6B H 0.5674 0.4112 1.0065 0.053 Uiso 1 1 calc R
H6C H 0.5308 0.4461 0.9249 0.053 Uiso 1 1 calc R
C6S C 0.6299(5) 0.0565(5) 0.4772(3) 0.0532(12) Uani 1 1 d .
H6S H 0.7202 0.0955 0.4616 0.064 Uiso 1 1 calc R
C7 C 0.9265(5) 0.7804(4) 0.9509(2) 0.0419(10) Uani 1 1 d .
H7A H 0.8429 0.7874 0.9582 0.063 Uiso 1 1 calc R
H7B H 1.0072 0.8566 0.9740 0.063 Uiso 1 1 calc R
H7C H 0.9214 0.7030 0.9738 0.063 Uiso 1 1 calc R
C7S C 0.9144(5) 0.8788(4) 0.5216(3) 0.0470(11) Uani 1 1 d .
H7S H 0.8549 0.7952 0.5368 0.056 Uiso 1 1 calc R
C8 C 1.1012(4) 0.7558(4) 0.8363(2) 0.0369(9) Uani 1 1 d .
H8A H 1.0876 0.6701 0.8497 0.055 Uiso 1 1 calc R
H8B H 1.1790 0.8215 0.8681 0.055 Uiso 1 1 calc R
H8C H 1.1204 0.7684 0.7841 0.055 Uiso 1 1 calc R
C8S C 0.8984(5) 0.9115(5) 0.4504(2) 0.0458(11) Uani 1 1 d .
H8S H 0.8284 0.8502 0.4158 0.055 Uiso 1 1 calc R
C9 C 0.9686(4) 0.9263(4) 0.8105(3) 0.0405(10) Uani 1 1 d .
H9A H 0.9826 0.9255 0.7577 0.061 Uiso 1 1 calc R
H9B H 1.0499 0.9971 0.8374 0.061 Uiso 1 1 calc R
H9C H 0.8874 0.9384 0.8161 0.061 Uiso 1 1 calc R
C9S C 1.0170(5) 0.9673(5) 0.5715(2) 0.0507(12) Uani 1 1 d .
H9S H 1.0291 0.9444 0.6209 0.061 Uiso 1 1 calc R
C10 C 0.6748(4) 0.7480(4) 0.6866(2) 0.0403(10) Uani 1 1 d .
H10A H 0.7430 0.8376 0.6994 0.060 Uiso 1 1 calc R
H10B H 0.5864 0.7443 0.6688 0.060 Uiso 1 1 calc R
H10C H 0.7063 0.7128 0.6475 0.060 Uiso 1 1 calc R
C11 C 0.5878(4) 0.7164(4) 0.8434(2) 0.0364(9) Uani 1 1 d .
H11A H 0.5703 0.6631 0.8867 0.055 Uiso 1 1 calc R
H11B H 0.5020 0.7158 0.8231 0.055 Uiso 1 1 calc R
H11C H 0.6568 0.8049 0.8583 0.055 Uiso 1 1 calc R
C12 C 0.5159(4) 0.4838(4) 0.7400(2) 0.0357(9) Uani 1 1 d .
H12A H 0.5482 0.4492 0.7010 0.054 Uiso 1 1 calc R
H12B H 0.4318 0.4870 0.7204 0.054 Uiso 1 1 calc R
H12C H 0.4963 0.4282 0.7824 0.054 Uiso 1 1 calc R
C13 C 0.8987(5) 0.5844(4) 0.6351(2) 0.0380(9) Uani 1 1 d .
H13A H 0.7996 0.5270 0.6350 0.057 Uiso 1 1 calc R
H13B H 0.9185 0.6201 0.5861 0.057 Uiso 1 1 calc R
H13C H 0.9270 0.6547 0.6728 0.057 Uiso 1 1 calc R
C14 C 1.1837(4) 0.6055(4) 0.6556(3) 0.0434(10) Uani 1 1 d .
H14A H 1.2116 0.6752 0.6936 0.065 Uiso 1 1 calc R
H14B H 1.2001 0.6417 0.6065 0.065 Uiso 1 1 calc R
H14C H 1.2375 0.5592 0.6658 0.065 Uiso 1 1 calc R
C15 C 0.9455(5) 0.3680(4) 0.5788(2) 0.0391(9) Uani 1 1 d .
H15A H 0.9992 0.3210 0.5860 0.059 Uiso 1 1 calc R
H15B H 0.9639 0.4111 0.5316 0.059 Uiso 1 1 calc R
H15C H 0.8471 0.3076 0.5778 0.059 Uiso 1 1 calc R
C16 C 1.0932(5) 0.2613(4) 0.7210(2) 0.0404(10) Uani 1 1 d .
H16A H 1.0120 0.1984 0.6898 0.061 Uiso 1 1 calc R
H16B H 1.1374 0.2166 0.7487 0.061 Uiso 1 1 calc R
H16C H 1.1584 0.3235 0.6894 0.061 Uiso 1 1 calc R
C17 C 1.1951(4) 0.4609(4) 0.8480(2) 0.0394(9) Uani 1 1 d .
H17A H 1.2549 0.5318 0.8186 0.059 Uiso 1 1 calc R
H17B H 1.2451 0.4152 0.8678 0.059 Uiso 1 1 calc R
H17C H 1.1674 0.4953 0.8892 0.059 Uiso 1 1 calc R
C18 C 0.9196(4) 0.2211(4) 0.8462(2) 0.0346(9) Uani 1 1 d .
H18A H 0.8861 0.2607 0.8818 0.052 Uiso 1 1 calc R
H18B H 0.9685 0.1800 0.8732 0.052 Uiso 1 1 calc R
H18C H 0.8413 0.1563 0.8142 0.052 Uiso 1 1 calc R
C19 C 0.9671(3) 0.4914(3) 0.97109(18) 0.0222(6) Uani 1 1 d .
N1 N 0.6028(3) 0.2653(3) 0.82863(15) 0.0219(6) Uani 1 1 d .
N2 N 0.7989(3) 0.6391(3) 0.80411(15) 0.0224(6) Uani 1 1 d .
N3 N 0.9551(3) 0.4258(3) 0.74280(15) 0.0223(6) Uani 1 1 d .
O1 O 0.8971(2) 0.4742(2) 0.90650(13) 0.0258(5) Uani 1 1 d .
Si1 Si 0.52372(10) 0.14662(9) 0.75818(6) 0.02438(19) Uani 1 1 d .
Si2 Si 0.54960(10) 0.25207(9) 0.91764(5) 0.0254(2) Uani 1 1 d .
Si3 Si 0.94167(10) 0.76972(9) 0.84959(6) 0.0263(2) Uani 1 1 d .
Si4 Si 0.65305(10) 0.65084(9) 0.77099(6) 0.0259(2) Uani 1 1 d .
Si5 Si 0.99614(11) 0.49153(10) 0.65748(5) 0.0278(2) Uani 1 1 d .
Si6 Si 1.03931(10) 0.34755(10) 0.78774(5) 0.0261(2) Uani 1 1 d .
U1 U 0.789845(12) 0.443676(11) 0.800485(6) 0.01936(4) 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 0.0033 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
C3S C1S C2S 119.2(4) 2_666 .
C3S C2S C1S 120.3(4) . .
C2S C3S C1S 120.5(4) . 2_666
C5S C4S C6S 120.0(5) 2_656 .
C4S C5S C6S 119.9(5) 2_656 .
C4S C6S C5S 120.1(5) . .
C8S C7S C9S 119.9(4) . .
C7S C8S C9S 120.2(4) . 2_776
C8S C9S C7S 119.9(4) 2_776 .
C19 C19 O1 178.6(5) 2_767 .
Si1 N1 Si2 124.35(16) . .
Si1 N1 U1 115.83(14) . .
Si2 N1 U1 119.80(14) . .
Si4 N2 Si3 121.34(16) . .
Si4 N2 U1 118.13(15) . .
Si3 N2 U1 120.06(14) . .
Si5 N3 Si6 122.20(16) . .
Si5 N3 U1 119.75(14) . .
Si6 N3 U1 118.04(14) . .
C19 O1 U1 177.5(2) . .
N1 Si1 C1 113.41(17) . .
N1 Si1 C3 114.80(16) . .
C1 Si1 C3 107.24(19) . .
N1 Si1 C2 106.58(16) . .
C1 Si1 C2 108.9(2) . .
C3 Si1 C2 105.48(18) . .
C1 Si1 U1 126.53(14) . .
C3 Si1 U1 125.01(14) . .
C2 Si1 U1 69.80(12) . .
N1 Si2 C4 111.80(17) . .
N1 Si2 C5 112.88(17) . .
C4 Si2 C5 107.7(2) . .
N1 Si2 C6 108.63(16) . .
C4 Si2 C6 108.9(2) . .
C5 Si2 C6 106.7(2) . .
C4 Si2 U1 105.92(13) . .
C5 Si2 U1 141.21(15) . .
C6 Si2 U1 79.58(12) . .
N2 Si3 C7 112.13(18) . .
N2 Si3 C8 109.61(16) . .
C7 Si3 C8 109.1(2) . .
N2 Si3 C9 112.07(17) . .
C7 Si3 C9 107.6(2) . .
C8 Si3 C9 106.11(19) . .
C7 Si3 U1 105.75(14) . .
C8 Si3 U1 81.27(13) . .
C9 Si3 U1 140.87(15) . .
N2 Si4 C11 112.49(17) . .
N2 Si4 C10 114.23(17) . .
C11 Si4 C10 108.57(19) . .
N2 Si4 C12 107.31(15) . .
C11 Si4 C12 108.74(19) . .
C10 Si4 C12 105.11(19) . .
C11 Si4 U1 125.63(13) . .
C10 Si4 U1 124.05(14) . .
C12 Si4 U1 71.93(12) . .
N3 Si5 C14 113.21(18) . .
N3 Si5 C13 108.37(16) . .
C14 Si5 C13 107.4(2) . .
N3 Si5 C15 113.63(17) . .
C14 Si5 C15 107.5(2) . .
C13 Si5 C15 106.32(19) . .
C14 Si5 U1 128.69(14) . .
C13 Si5 U1 73.99(12) . .
C15 Si5 U1 121.53(14) . .
N3 Si6 C17 111.92(17) . .
N3 Si6 C18 109.65(16) . .
C17 Si6 C18 108.88(19) . .
N3 Si6 C16 112.39(17) . .
C17 Si6 C16 108.0(2) . .
C18 Si6 C16 105.79(19) . .
C17 Si6 U1 107.76(13) . .
C18 Si6 U1 78.78(12) . .
C16 Si6 U1 139.99(14) . .
O1 U1 N2 93.00(10) . .
O1 U1 N1 95.13(10) . .
N2 U1 N1 122.06(10) . .
O1 U1 N3 93.59(10) . .
N2 U1 N3 116.66(10) . .
N1 U1 N3 119.89(10) . .
O1 U1 Si1 116.76(7) . .
N2 U1 Si1 131.39(7) . .
N1 U1 Si1 27.39(7) . .
N3 U1 Si1 99.79(7) . .
O1 U1 Si4 112.31(7) . .
N2 U1 Si4 26.48(7) . .
N1 U1 Si4 100.79(7) . .
N3 U1 Si4 129.53(7) . .
Si1 U1 Si4 105.10(2) . .
O1 U1 Si6 72.70(7) . .
N2 U1 Si6 132.26(7) . .
N1 U1 Si6 104.75(7) . .
N3 U1 Si6 26.54(7) . .
Si1 U1 Si6 94.50(2) . .
Si4 U1 Si6 153.44(2) . .
O1 U1 Si5 113.21(7) . .
N2 U1 Si5 97.81(7) . .
N1 U1 Si5 129.85(7) . .
N3 U1 Si5 25.68(7) . .
Si1 U1 Si5 103.47(2) . .
Si4 U1 Si5 104.85(2) . .
Si6 U1 Si5 52.22(2) . .
O1 U1 Si2 73.82(7) . .
N2 U1 Si2 107.90(7) . .
N1 U1 Si2 25.85(7) . .
N3 U1 Si2 134.29(7) . .
Si1 U1 Si2 53.23(2) . .
Si4 U1 Si2 95.26(2) . .
Si6 U1 Si2 110.93(2) . .
Si5 U1 Si2 153.13(2) . .
O1 U1 Si3 71.73(7) . .
N2 U1 Si3 25.78(7) . .
N1 U1 Si3 136.36(7) . .
N3 U1 Si3 102.70(7) . .
Si1 U1 Si3 155.41(2) . .
Si4 U1 Si3 52.13(2) . .
Si6 U1 Si3 110.07(2) . .
Si5 U1 Si3 92.76(2) . .
Si2 U1 Si3 113.79(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 Si1 1.866(4) .
C1S C3S 1.379(7) 2_666
C1S C2S 1.381(7) .
C2 Si1 1.879(4) .
C2S C3S 1.368(7) .
C3 Si1 1.866(4) .
C3S C1S 1.379(7) 2_666
C4 Si2 1.867(4) .
C4S C5S 1.367(7) 2_656
C4S C6S 1.367(7) .
C5 Si2 1.870(4) .
C5S C4S 1.367(7) 2_656
C5S C6S 1.378(7) .
C6 Si2 1.871(4) .
C7 Si3 1.860(4) .
C7S C8S 1.365(6) .
C7S C9S 1.379(6) .
C8 Si3 1.871(4) .
C8S C9S 1.373(6) 2_776
C9 Si3 1.872(4) .
C9S C8S 1.373(6) 2_776
C10 Si4 1.871(4) .
C11 Si4 1.865(4) .
C12 Si4 1.882(4) .
C13 Si5 1.875(4) .
C14 Si5 1.871(4) .
C15 Si5 1.879(4) .
C16 Si6 1.870(4) .
C17 Si6 1.858(4) .
C18 Si6 1.866(4) .
C19 C19 1.180(7) 2_767
C19 O1 1.304(4) .
N1 Si1 1.730(3) .
N1 Si2 1.740(3) .
N1 U1 2.251(3) .
N2 Si4 1.732(3) .
N2 Si3 1.742(3) .
N2 U1 2.249(3) .
N3 Si5 1.725(3) .
N3 Si6 1.741(3) .
N3 U1 2.259(3) .
O1 U1 2.101(2) .
Si1 U1 3.3841(10) .
Si2 U1 3.4621(9) .
Si3 U1 3.4665(10) .
Si4 U1 3.4248(9) .
Si5 U1 3.4566(10) .
Si6 U1 3.4396(9) .
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_4
C3S C1S C2S C3S -0.1(8) 2_666 .
C1S C2S C3S C1S 0.1(8) . 2_666
C5S C4S C6S C5S 0.1(8) 2_656 .
C4S C5S C6S C4S -0.1(8) 2_656 .
C9S C7S C8S C9S -0.8(8) . 2_776
C8S C7S C9S C8S 0.8(8) . 2_776
Si2 N1 Si1 C1 -57.9(3) . .
U1 N1 Si1 C1 120.28(19) . .
Si2 N1 Si1 C3 65.9(2) . .
U1 N1 Si1 C3 -115.94(19) . .
Si2 N1 Si1 C2 -177.8(2) . .
U1 N1 Si1 C2 0.4(2) . .
Si2 N1 Si1 U1 -178.2(3) . .
Si1 N1 Si2 C4 91.7(2) . .
U1 N1 Si2 C4 -86.5(2) . .
Si1 N1 Si2 C5 -30.0(3) . .
U1 N1 Si2 C5 151.87(19) . .
Si1 N1 Si2 C6 -148.1(2) . .
U1 N1 Si2 C6 33.8(2) . .
Si1 N1 Si2 U1 178.1(3) . .
Si4 N2 Si3 C7 86.4(2) . .
U1 N2 Si3 C7 -85.6(2) . .
Si4 N2 Si3 C8 -152.3(2) . .
U1 N2 Si3 C8 35.7(2) . .
Si4 N2 Si3 C9 -34.8(3) . .
U1 N2 Si3 C9 153.27(18) . .
Si4 N2 Si3 U1 171.9(3) . .
Si3 N2 Si4 C11 -51.7(2) . .
U1 N2 Si4 C11 120.41(18) . .
Si3 N2 Si4 C10 72.7(2) . .
U1 N2 Si4 C10 -115.2(2) . .
Si3 N2 Si4 C12 -171.24(19) . .
U1 N2 Si4 C12 0.8(2) . .
Si3 N2 Si4 U1 -172.1(3) . .
Si6 N3 Si5 C14 -53.6(3) . .
U1 N3 Si5 C14 125.2(2) . .
Si6 N3 Si5 C13 -172.7(2) . .
U1 N3 Si5 C13 6.2(2) . .
Si6 N3 Si5 C15 69.4(2) . .
U1 N3 Si5 C15 -111.8(2) . .
Si6 N3 Si5 U1 -178.8(3) . .
Si5 N3 Si6 C17 88.8(2) . .
U1 N3 Si6 C17 -90.1(2) . .
Si5 N3 Si6 C18 -150.3(2) . .
U1 N3 Si6 C18 30.9(2) . .
Si5 N3 Si6 C16 -32.9(3) . .
U1 N3 Si6 C16 148.21(19) . .
Si5 N3 Si6 U1 178.9(3) . .
Si4 N2 U1 O1 -138.35(16) . .
Si3 N2 U1 O1 33.85(16) . .
Si4 N2 U1 N1 -40.4(2) . .
Si3 N2 U1 N1 131.81(15) . .
Si4 N2 U1 N3 126.11(15) . .
Si3 N2 U1 N3 -61.69(18) . .
Si4 N2 U1 Si1 -8.0(2) . .
Si3 N2 U1 Si1 164.18(10) . .
Si3 N2 U1 Si4 172.2(3) . .
Si4 N2 U1 Si6 152.42(10) . .
Si3 N2 U1 Si6 -35.4(2) . .
Si4 N2 U1 Si5 107.73(14) . .
Si3 N2 U1 Si5 -80.08(15) . .
Si4 N2 U1 Si2 -64.39(16) . .
Si3 N2 U1 Si2 107.81(14) . .
Si4 N2 U1 Si3 -172.2(3) . .
Si1 N1 U1 O1 -144.05(15) . .
Si2 N1 U1 O1 34.23(16) . .
Si1 N1 U1 N2 119.16(15) . .
Si2 N1 U1 N2 -62.56(19) . .
Si1 N1 U1 N3 -46.92(18) . .
Si2 N1 U1 N3 131.36(15) . .
Si2 N1 U1 Si1 178.3(3) . .
Si1 N1 U1 Si4 102.05(13) . .
Si2 N1 U1 Si4 -79.67(15) . .
Si1 N1 U1 Si6 -70.61(14) . .
Si2 N1 U1 Si6 107.67(14) . .
Si1 N1 U1 Si5 -17.88(19) . .
Si2 N1 U1 Si5 160.41(10) . .
Si1 N1 U1 Si2 -178.3(3) . .
Si1 N1 U1 Si3 147.17(9) . .
Si2 N1 U1 Si3 -34.5(2) . .
Si5 N3 U1 O1 -141.30(16) . .
Si6 N3 U1 O1 37.58(17) . .
Si5 N3 U1 N2 -46.1(2) . .
Si6 N3 U1 N2 132.76(15) . .
Si5 N3 U1 N1 120.69(16) . .
Si6 N3 U1 N1 -60.43(19) . .
Si5 N3 U1 Si1 100.75(15) . .
Si6 N3 U1 Si1 -80.37(15) . .
Si5 N3 U1 Si4 -18.3(2) . .
Si6 N3 U1 Si4 160.61(10) . .
Si5 N3 U1 Si6 -178.9(3) . .
Si6 N3 U1 Si5 178.9(3) . .
Si5 N3 U1 Si2 147.89(11) . .
Si6 N3 U1 Si2 -33.2(2) . .
Si5 N3 U1 Si3 -69.24(16) . .
Si6 N3 U1 Si3 109.65(14) . .
N1 Si1 U1 O1 40.91(17) . .
C1 Si1 U1 O1 -39.6(2) . .
C3 Si1 U1 O1 126.22(18) . .
C2 Si1 U1 O1 -138.64(15) . .
N1 Si1 U1 N2 -80.60(18) . .
C1 Si1 U1 N2 -161.1(2) . .
C3 Si1 U1 N2 4.71(19) . .
C2 Si1 U1 N2 99.85(16) . .
C1 Si1 U1 N1 -80.5(2) . .
C3 Si1 U1 N1 85.3(2) . .
C2 Si1 U1 N1 -179.5(2) . .
N1 Si1 U1 N3 140.01(16) . .
C1 Si1 U1 N3 59.5(2) . .
C3 Si1 U1 N3 -134.67(18) . .
C2 Si1 U1 N3 -39.54(15) . .
N1 Si1 U1 Si4 -84.30(15) . .
C1 Si1 U1 Si4 -164.79(19) . .
C3 Si1 U1 Si4 1.02(17) . .
C2 Si1 U1 Si4 96.16(14) . .
N1 Si1 U1 Si6 113.79(15) . .
C1 Si1 U1 Si6 33.30(19) . .
C3 Si1 U1 Si6 -160.89(17) . .
C2 Si1 U1 Si6 -65.76(14) . .
N1 Si1 U1 Si5 165.98(15) . .
C1 Si1 U1 Si5 85.49(19) . .
C3 Si1 U1 Si5 -108.71(17) . .
C2 Si1 U1 Si5 -13.57(14) . .
N1 Si1 U1 Si2 0.93(15) . .
C1 Si1 U1 Si2 -79.55(19) . .
C3 Si1 U1 Si2 86.25(17) . .
C2 Si1 U1 Si2 -178.61(14) . .
N1 Si1 U1 Si3 -64.05(16) . .
C1 Si1 U1 Si3 -144.54(19) . .
C3 Si1 U1 Si3 21.26(18) . .
C2 Si1 U1 Si3 116.40(14) . .
N2 Si4 U1 O1 45.84(17) . .
C11 Si4 U1 O1 -32.83(18) . .
C10 Si4 U1 O1 130.34(19) . .
C12 Si4 U1 O1 -133.31(16) . .
C11 Si4 U1 N2 -78.7(2) . .
C10 Si4 U1 N2 84.5(2) . .
C12 Si4 U1 N2 -179.2(2) . .
N2 Si4 U1 N1 146.01(17) . .
C11 Si4 U1 N1 67.34(18) . .
C10 Si4 U1 N1 -129.49(19) . .
C12 Si4 U1 N1 -33.14(16) . .
N2 Si4 U1 N3 -69.40(18) . .
C11 Si4 U1 N3 -148.07(19) . .
C10 Si4 U1 N3 15.1(2) . .
C12 Si4 U1 N3 111.45(17) . .
N2 Si4 U1 Si1 173.78(16) . .
C11 Si4 U1 Si1 95.12(17) . .
C10 Si4 U1 Si1 -101.71(18) . .
C12 Si4 U1 Si1 -5.37(14) . .
N2 Si4 U1 Si6 -50.03(17) . .
C11 Si4 U1 Si6 -128.69(17) . .
C10 Si4 U1 Si6 34.48(19) . .
C12 Si4 U1 Si6 130.82(14) . .
N2 Si4 U1 Si5 -77.49(16) . .
C11 Si4 U1 Si5 -156.15(17) . .
C10 Si4 U1 Si5 7.02(18) . .
C12 Si4 U1 Si5 103.36(14) . .
N2 Si4 U1 Si2 120.49(16) . .
C11 Si4 U1 Si2 41.82(17) . .
C10 Si4 U1 Si2 -155.00(17) . .
C12 Si4 U1 Si2 -58.66(14) . .
N2 Si4 U1 Si3 4.29(16) . .
C11 Si4 U1 Si3 -74.37(17) . .
C10 Si4 U1 Si3 88.80(18) . .
C12 Si4 U1 Si3 -174.86(14) . .
N3 Si6 U1 O1 -140.40(18) . .
C17 Si6 U1 O1 -37.33(16) . .
C18 Si6 U1 O1 69.11(15) . .
C16 Si6 U1 O1 170.4(2) . .
N3 Si6 U1 N2 -62.45(19) . .
C17 Si6 U1 N2 40.62(18) . .
C18 Si6 U1 N2 147.05(16) . .
C16 Si6 U1 N2 -111.7(2) . .
N3 Si6 U1 N1 128.76(18) . .
C17 Si6 U1 N1 -128.18(16) . .
C18 Si6 U1 N1 -21.74(16) . .
C16 Si6 U1 N1 79.5(2) . .
C17 Si6 U1 N3 103.1(2) . .
C18 Si6 U1 N3 -150.5(2) . .
C16 Si6 U1 N3 -49.3(3) . .
N3 Si6 U1 Si1 102.95(16) . .
C17 Si6 U1 Si1 -153.98(15) . .
C18 Si6 U1 Si1 -47.55(14) . .
C16 Si6 U1 Si1 53.7(2) . .
N3 Si6 U1 Si4 -34.95(18) . .
C17 Si6 U1 Si4 68.12(16) . .
C18 Si6 U1 Si4 174.55(14) . .
C16 Si6 U1 Si4 -84.2(2) . .
N3 Si6 U1 Si5 -0.61(16) . .
C17 Si6 U1 Si5 102.45(15) . .
C18 Si6 U1 Si5 -151.11(14) . .
C16 Si6 U1 Si5 -49.9(2) . .
N3 Si6 U1 Si2 155.17(16) . .
C17 Si6 U1 Si2 -101.77(15) . .
C18 Si6 U1 Si2 4.67(14) . .
C16 Si6 U1 Si2 105.9(2) . .
N3 Si6 U1 Si3 -78.00(16) . .
C17 Si6 U1 Si3 25.06(15) . .
C18 Si6 U1 Si3 131.50(14) . .
C16 Si6 U1 Si3 -127.3(2) . .
N3 Si5 U1 O1 42.76(18) . .
C14 Si5 U1 O1 -31.4(2) . .
C13 Si5 U1 O1 -131.17(16) . .
C15 Si5 U1 O1 129.22(17) . .
N3 Si5 U1 N2 139.44(18) . .
C14 Si5 U1 N2 65.3(2) . .
C13 Si5 U1 N2 -34.49(16) . .
C15 Si5 U1 N2 -134.09(17) . .
N3 Si5 U1 N1 -76.23(19) . .
C14 Si5 U1 N1 -150.4(2) . .
C13 Si5 U1 N1 109.85(17) . .
C15 Si5 U1 N1 10.24(19) . .
C14 Si5 U1 N3 -74.2(3) . .
C13 Si5 U1 N3 -173.9(2) . .
C15 Si5 U1 N3 86.5(2) . .
N3 Si5 U1 Si1 -84.58(17) . .
C14 Si5 U1 Si1 -158.76(19) . .
C13 Si5 U1 Si1 101.50(15) . .
C15 Si5 U1 Si1 1.89(16) . .
N3 Si5 U1 Si4 165.51(17) . .
C14 Si5 U1 Si4 91.33(19) . .
C13 Si5 U1 Si4 -8.42(15) . .
C15 Si5 U1 Si4 -108.02(16) . .
N3 Si5 U1 Si6 0.63(17) . .
C14 Si5 U1 Si6 -73.55(19) . .
C13 Si5 U1 Si6 -173.29(15) . .
C15 Si5 U1 Si6 87.10(16) . .
N3 Si5 U1 Si2 -57.35(18) . .
C14 Si5 U1 Si2 -131.53(19) . .
C13 Si5 U1 Si2 128.73(15) . .
C15 Si5 U1 Si2 29.12(17) . .
N3 Si5 U1 Si3 114.04(17) . .
C14 Si5 U1 Si3 39.86(19) . .
C13 Si5 U1 Si3 -59.88(15) . .
C15 Si5 U1 Si3 -159.49(16) . .
N1 Si2 U1 O1 -144.31(17) . .
C4 Si2 U1 O1 -38.83(16) . .
C5 Si2 U1 O1 171.8(3) . .
C6 Si2 U1 O1 68.06(15) . .
N1 Si2 U1 N2 127.77(17) . .
C4 Si2 U1 N2 -126.74(17) . .
C5 Si2 U1 N2 83.9(3) . .
C6 Si2 U1 N2 -19.85(16) . .
C4 Si2 U1 N1 105.5(2) . .
C5 Si2 U1 N1 -43.9(3) . .
C6 Si2 U1 N1 -147.6(2) . .
N1 Si2 U1 N3 -65.37(19) . .
C4 Si2 U1 N3 40.11(18) . .
C5 Si2 U1 N3 -109.3(3) . .
C6 Si2 U1 N3 147.00(17) . .
N1 Si2 U1 Si1 -0.99(16) . .
C4 Si2 U1 Si1 104.50(15) . .
C5 Si2 U1 Si1 -44.9(2) . .
C6 Si2 U1 Si1 -148.61(14) . .
N1 Si2 U1 Si4 103.96(16) . .
C4 Si2 U1 Si4 -150.56(15) . .
C5 Si2 U1 Si4 60.1(2) . .
C6 Si2 U1 Si4 -43.67(14) . .
N1 Si2 U1 Si6 -80.57(16) . .
C4 Si2 U1 Si6 24.92(15) . .
C5 Si2 U1 Si6 -124.5(2) . .
C6 Si2 U1 Si6 131.81(13) . .
N1 Si2 U1 Si5 -34.73(17) . .
C4 Si2 U1 Si5 70.76(16) . .
C5 Si2 U1 Si5 -78.6(2) . .
C6 Si2 U1 Si5 177.65(13) . .
N1 Si2 U1 Si3 154.68(16) . .
C4 Si2 U1 Si3 -99.84(15) . .
C5 Si2 U1 Si3 110.8(2) . .
C6 Si2 U1 Si3 7.05(14) . .
N2 Si3 U1 O1 -144.15(18) . .
C7 Si3 U1 O1 -37.80(17) . .
C8 Si3 U1 O1 69.68(15) . .
C9 Si3 U1 O1 174.5(2) . .
C7 Si3 U1 N2 106.3(2) . .
C8 Si3 U1 N2 -146.2(2) . .
C9 Si3 U1 N2 -41.3(3) . .
N2 Si3 U1 N1 -66.26(19) . .
C7 Si3 U1 N1 40.08(19) . .
C8 Si3 U1 N1 147.56(17) . .
C9 Si3 U1 N1 -107.6(2) . .
N2 Si3 U1 N3 126.24(18) . .
C7 Si3 U1 N3 -127.42(17) . .
C8 Si3 U1 N3 -19.94(16) . .
C9 Si3 U1 N3 84.9(2) . .
N2 Si3 U1 Si1 -29.43(18) . .
C7 Si3 U1 Si1 76.91(16) . .
C8 Si3 U1 Si1 -175.61(14) . .
C9 Si3 U1 Si1 -70.8(2) . .
N2 Si3 U1 Si4 -4.40(16) . .
C7 Si3 U1 Si4 101.94(15) . .
C8 Si3 U1 Si4 -150.58(14) . .
C9 Si3 U1 Si4 -45.7(2) . .
N2 Si3 U1 Si6 152.86(16) . .
C7 Si3 U1 Si6 -100.80(15) . .
C8 Si3 U1 Si6 6.68(14) . .
C9 Si3 U1 Si6 111.5(2) . .
N2 Si3 U1 Si5 102.31(16) . .
C7 Si3 U1 Si5 -151.35(15) . .
C8 Si3 U1 Si5 -43.87(14) . .
C9 Si3 U1 Si5 61.0(2) . .
N2 Si3 U1 Si2 -81.93(16) . .
C7 Si3 U1 Si2 24.41(15) . .
C8 Si3 U1 Si2 131.89(14) . .
C9 Si3 U1 Si2 -123.3(2) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139043135
