#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/21/4072152.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_4072152
loop_
_publ_author_name
'Graves, Christopher R.'
'Schelter, Eric J.'
'Cantat, Thibault'
'Scott, Brian L.'
'Kiplinger, Jaqueline L.'
_publ_section_title
;
 A Mild Protocol To Generate Uranium(IV) Mixed-Ligand Metallocene
 Complexes using Copper(I) Iodide
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5371
_journal_paper_doi               10.1021/om800622g
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C22.5 H51.5 I N Si2 U'
_chemical_formula_weight         817.30
_chemical_name_systematic
; 
 ? 
;
_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                95.73(3)
_cell_angle_beta                 100.47(3)
_cell_angle_gamma                93.31(3)
_cell_formula_units_Z            4
_cell_length_a                   9.760(2)
_cell_length_b                   17.856(4)
_cell_length_c                   18.371(4)
_cell_measurement_temperature    141(2)
_cell_volume                     3123.1(12)
_computing_cell_refinement       'SAINT 4.05 (Bruker, 1996)'
_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
_computing_data_reduction        'SAINT 4.05 (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1k CCD'
_diffrn_measurement_method       'φ 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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36583
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    6.279
_exptl_absorpt_correction_T_max  0.7873
_exptl_absorpt_correction_T_min  0.1732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.843
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         14188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0175P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                11391
_reflns_number_total             14188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800622g_si_001.cif
_cod_data_source_block           c:\frames\xpl052\work\squeezed
_cod_original_cell_volume        3122.9(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C22.5 H51.5 I1 N1 Si2 U1'
_cod_database_code               4072152
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
U1 U 0.362140(13) 0.163704(7) 0.166623(7) 0.00930(3) Uani 1 1 d .
U2 U -0.096839(13) -0.242207(7) 0.364272(7) 0.00967(3) Uani 1 1 d .
I2 I -0.06651(2) -0.191323(13) 0.529054(12) 0.01578(5) Uani 1 1 d .
I1 I 0.31292(2) 0.103440(13) 0.003396(12) 0.01647(5) Uani 1 1 d .
Si3 Si -0.23685(10) -0.41464(6) 0.29009(6) 0.0161(2) Uani 1 1 d .
Si1 Si 0.10486(11) 0.27672(6) 0.06452(6) 0.0203(2) Uani 1 1 d .
Si4 Si -0.23612(11) -0.39855(6) 0.45318(6) 0.0185(2) Uani 1 1 d .
Si2 Si 0.17645(11) 0.30295(6) 0.22979(6) 0.0184(2) Uani 1 1 d .
C2 C 0.6444(3) 0.18363(19) 0.23177(19) 0.0122(7) Uani 1 1 d .
C15 C 0.1933(3) 0.07578(18) 0.23265(18) 0.0112(7) Uani 1 1 d .
N1 N 0.2051(3) 0.25337(16) 0.14758(15) 0.0140(6) Uani 1 1 d .
C4 C 0.5652(3) 0.28105(19) 0.1679(2) 0.0146(8) Uani 1 1 d .
C27 C -0.3696(4) -0.1959(2) 0.3251(2) 0.0156(8) Uani 1 1 d .
C40 C 0.1810(3) -0.2617(2) 0.4162(2) 0.0165(8) Uani 1 1 d .
C14 C 0.3274(4) 0.07031(18) 0.27638(18) 0.0117(7) Uani 1 1 d .
C13 C 0.4034(3) 0.02516(18) 0.23247(19) 0.0116(7) Uani 1 1 d .
C38 C 0.1331(3) -0.2481(2) 0.29125(19) 0.0161(8) Uani 1 1 d .
C11 C 0.1880(3) 0.03505(19) 0.16160(18) 0.0121(7) Uani 1 1 d .
C16 C 0.0586(3) 0.0175(2) 0.10243(19) 0.0176(8) Uani 1 1 d .
H16A H 0.0852 0.0017 0.0546 0.026 Uiso 1 1 calc R
H16B H 0.0066 0.0627 0.0981 0.026 Uiso 1 1 calc R
H16C H -0.0002 -0.0232 0.1160 0.026 Uiso 1 1 calc R
C31 C -0.3125(4) -0.19533(19) 0.25980(19) 0.0146(8) Uani 1 1 d .
C30 C -0.2038(4) -0.13660(19) 0.27266(19) 0.0144(8) Uani 1 1 d .
C17 C 0.3494(4) -0.05585(19) 0.1052(2) 0.0191(8) Uani 1 1 d .
H17A H 0.4422 -0.0434 0.0944 0.029 Uiso 1 1 calc R
H17B H 0.2792 -0.0581 0.0594 0.029 Uiso 1 1 calc R
H17C H 0.3477 -0.1049 0.1247 0.029 Uiso 1 1 calc R
C41 C 0.1852(4) -0.1836(2) 0.4087(2) 0.0170(8) Uani 1 1 d .
C1 C 0.6405(3) 0.1617(2) 0.15500(19) 0.0141(8) Uani 1 1 d .
C29 C -0.1932(3) -0.10147(19) 0.34643(19) 0.0128(7) Uani 1 1 d .
C46 C 0.2403(4) -0.1204(2) 0.4690(2) 0.0265(9) Uani 1 1 d .
H46A H 0.2396 -0.1380 0.5177 0.040 Uiso 1 1 calc R
H46B H 0.1810 -0.0781 0.4630 0.040 Uiso 1 1 calc R
H46C H 0.3361 -0.1037 0.4655 0.040 Uiso 1 1 calc R
C28 C -0.2984(3) -0.13760(19) 0.37819(18) 0.0133(7) Uani 1 1 d .
C12 C 0.3174(4) 0.00338(18) 0.16167(19) 0.0126(7) Uani 1 1 d .
C39 C 0.1498(3) -0.3024(2) 0.3433(2) 0.0180(8) Uani 1 1 d .
N2 N -0.1909(3) -0.35899(16) 0.37582(16) 0.0148(6) Uani 1 1 d .
C37 C 0.1561(3) -0.1750(2) 0.3321(2) 0.0160(8) Uani 1 1 d .
C3 C 0.5969(4) 0.2568(2) 0.23977(19) 0.0150(8) Uani 1 1 d .
C6 C 0.6892(4) 0.09027(19) 0.1209(2) 0.0172(8) Uani 1 1 d .
H6A H 0.7278 0.0602 0.1604 0.026 Uiso 1 1 calc R
H6B H 0.7614 0.1030 0.0925 0.026 Uiso 1 1 calc R
H6C H 0.6100 0.0611 0.0876 0.026 Uiso 1 1 calc R
C19 C 0.3705(4) 0.0921(2) 0.35898(19) 0.0182(8) Uani 1 1 d .
H19A H 0.3874 0.0466 0.3840 0.027 Uiso 1 1 calc R
H19B H 0.2959 0.1180 0.3777 0.027 Uiso 1 1 calc R
H19C H 0.4562 0.1258 0.3691 0.027 Uiso 1 1 calc R
C34 C -0.1042(4) -0.03050(19) 0.3833(2) 0.0192(8) Uani 1 1 d .
H34A H -0.0379 -0.0165 0.3519 0.029 Uiso 1 1 calc R
H34B H -0.0527 -0.0399 0.4321 0.029 Uiso 1 1 calc R
H34C H -0.1646 0.0107 0.3897 0.029 Uiso 1 1 calc R
C35 C -0.1394(4) -0.1068(2) 0.21180(19) 0.0209(9) Uani 1 1 d .
H35A H -0.2114 -0.0858 0.1768 0.031 Uiso 1 1 calc R
H35B H -0.0994 -0.1479 0.1853 0.031 Uiso 1 1 calc R
H35C H -0.0656 -0.0671 0.2337 0.031 Uiso 1 1 calc R
C5 C 0.5929(3) 0.2232(2) 0.11558(19) 0.0151(8) Uani 1 1 d .
C7 C 0.7200(4) 0.1477(2) 0.29678(19) 0.0187(8) Uani 1 1 d .
H7A H 0.7431 0.0971 0.2794 0.028 Uiso 1 1 calc R
H7B H 0.6598 0.1438 0.3338 0.028 Uiso 1 1 calc R
H7C H 0.8061 0.1787 0.3195 0.028 Uiso 1 1 calc R
C49 C -0.1685(4) -0.3643(2) 0.21711(19) 0.0190(8) Uani 1 1 d .
H49A H -0.1619 -0.3097 0.2315 0.029 Uiso 1 1 calc R
H49B H -0.2323 -0.3767 0.1691 0.029 Uiso 1 1 calc R
H49C H -0.0757 -0.3804 0.2128 0.029 Uiso 1 1 calc R
C10 C 0.6000(4) 0.2330(2) 0.0360(2) 0.0208(9) Uani 1 1 d .
H10A H 0.5143 0.2537 0.0124 0.031 Uiso 1 1 calc R
H10B H 0.6097 0.1840 0.0091 0.031 Uiso 1 1 calc R
H10C H 0.6807 0.2678 0.0346 0.031 Uiso 1 1 calc R
C33 C -0.3488(4) -0.1067(2) 0.4472(2) 0.0246(9) Uani 1 1 d .
H33A H -0.4261 -0.0751 0.4333 0.037 Uiso 1 1 calc R
H33B H -0.2720 -0.0763 0.4811 0.037 Uiso 1 1 calc R
H33C H -0.3811 -0.1486 0.4720 0.037 Uiso 1 1 calc R
C20 C 0.0664(4) 0.10636(19) 0.2576(2) 0.0166(8) Uani 1 1 d .
H20A H -0.0055 0.0649 0.2548 0.025 Uiso 1 1 calc R
H20B H 0.0296 0.1438 0.2252 0.025 Uiso 1 1 calc R
H20C H 0.0925 0.1302 0.3091 0.025 Uiso 1 1 calc R
C25 C 0.2847(4) 0.2639(2) 0.3112(2) 0.0239(9) Uani 1 1 d .
H25A H 0.3440 0.2268 0.2928 0.036 Uiso 1 1 calc R
H25B H 0.2227 0.2395 0.3397 0.036 Uiso 1 1 calc R
H25C H 0.3435 0.3051 0.3433 0.036 Uiso 1 1 calc R
C21 C -0.0281(4) 0.1987(2) 0.0194(2) 0.0282(10) Uani 1 1 d .
H21A H 0.0192 0.1538 0.0059 0.042 Uiso 1 1 calc R
H21B H -0.0840 0.2145 -0.0256 0.042 Uiso 1 1 calc R
H21C H -0.0893 0.1868 0.0541 0.042 Uiso 1 1 calc R
C18 C 0.5343(3) -0.0123(2) 0.2608(2) 0.0178(8) Uani 1 1 d .
H18A H 0.5102 -0.0657 0.2642 0.027 Uiso 1 1 calc R
H18B H 0.5781 0.0125 0.3103 0.027 Uiso 1 1 calc R
H18C H 0.5996 -0.0080 0.2265 0.027 Uiso 1 1 calc R
C43 C 0.1289(4) -0.2634(2) 0.2087(2) 0.0248(9) Uani 1 1 d .
H43A H 0.2112 -0.2374 0.1960 0.037 Uiso 1 1 calc R
H43B H 0.0440 -0.2448 0.1816 0.037 Uiso 1 1 calc R
H43C H 0.1289 -0.3178 0.1949 0.037 Uiso 1 1 calc R
C48 C -0.1599(4) -0.5081(2) 0.2841(2) 0.0255(9) Uani 1 1 d .
H48A H -0.0682 -0.5043 0.3171 0.038 Uiso 1 1 calc R
H48B H -0.1493 -0.5228 0.2327 0.038 Uiso 1 1 calc R
H48C H -0.2219 -0.5462 0.2994 0.038 Uiso 1 1 calc R
C50 C -0.3782(4) -0.3488(2) 0.4882(2) 0.0252(9) Uani 1 1 d .
H50A H -0.3482 -0.2951 0.5014 0.038 Uiso 1 1 calc R
H50B H -0.3984 -0.3706 0.5323 0.038 Uiso 1 1 calc R
H50C H -0.4624 -0.3546 0.4492 0.038 Uiso 1 1 calc R
C36 C -0.3816(4) -0.2324(2) 0.1835(2) 0.0243(9) Uani 1 1 d .
H36A H -0.4197 -0.2835 0.1875 0.036 Uiso 1 1 calc R
H36B H -0.3125 -0.2351 0.1509 0.036 Uiso 1 1 calc R
H36C H -0.4573 -0.2026 0.1625 0.036 Uiso 1 1 calc R
C42 C 0.1906(4) -0.1035(2) 0.3004(2) 0.0269(9) Uani 1 1 d .
H42A H 0.1541 -0.0610 0.3270 0.040 Uiso 1 1 calc R
H42B H 0.1479 -0.1080 0.2474 0.040 Uiso 1 1 calc R
H42C H 0.2922 -0.0947 0.3062 0.040 Uiso 1 1 calc R
C32 C -0.5010(4) -0.2417(2) 0.3324(2) 0.0230(9) Uani 1 1 d .
H32A H -0.5645 -0.2501 0.2840 0.034 Uiso 1 1 calc R
H32B H -0.5471 -0.2142 0.3688 0.034 Uiso 1 1 calc R
H32C H -0.4763 -0.2904 0.3492 0.034 Uiso 1 1 calc R
C8 C 0.6178(4) 0.3062(2) 0.3127(2) 0.0245(9) Uani 1 1 d .
H8A H 0.7168 0.3237 0.3284 0.037 Uiso 1 1 calc R
H8B H 0.5882 0.2773 0.3506 0.037 Uiso 1 1 calc R
H8C H 0.5619 0.3498 0.3068 0.037 Uiso 1 1 calc R
C9 C 0.5326(4) 0.3595(2) 0.1504(2) 0.0223(9) Uani 1 1 d .
H9A H 0.6151 0.3855 0.1380 0.033 Uiso 1 1 calc R
H9B H 0.5068 0.3877 0.1938 0.033 Uiso 1 1 calc R
H9C H 0.4547 0.3563 0.1079 0.033 Uiso 1 1 calc R
C22 C 0.2127(4) 0.3044(2) -0.0045(2) 0.0278(10) Uani 1 1 d .
H22A H 0.2776 0.3480 0.0178 0.042 Uiso 1 1 calc R
H22B H 0.1512 0.3176 -0.0490 0.042 Uiso 1 1 calc R
H22C H 0.2657 0.2620 -0.0185 0.042 Uiso 1 1 calc R
C52 C -0.0830(4) -0.4017(2) 0.5305(2) 0.0266(9) Uani 1 1 d .
H52A H -0.0133 -0.4322 0.5123 0.040 Uiso 1 1 calc R
H52B H -0.1143 -0.4243 0.5718 0.040 Uiso 1 1 calc R
H52C H -0.0414 -0.3504 0.5480 0.040 Uiso 1 1 calc R
C45 C 0.2290(4) -0.2965(2) 0.4869(2) 0.0280(10) Uani 1 1 d .
H45A H 0.3309 -0.2977 0.4957 0.042 Uiso 1 1 calc R
H45B H 0.1856 -0.3481 0.4822 0.042 Uiso 1 1 calc R
H45C H 0.2018 -0.2663 0.5288 0.042 Uiso 1 1 calc R
C51 C -0.3082(4) -0.5003(2) 0.4335(2) 0.0320(10) Uani 1 1 d .
H51A H -0.3896 -0.5053 0.3928 0.048 Uiso 1 1 calc R
H51B H -0.3363 -0.5168 0.4783 0.048 Uiso 1 1 calc R
H51C H -0.2362 -0.5318 0.4192 0.048 Uiso 1 1 calc R
C24 C -0.0114(4) 0.2954(2) 0.2427(2) 0.0295(10) Uani 1 1 d .
H24A H -0.0498 0.3447 0.2391 0.044 Uiso 1 1 calc R
H24B H -0.0155 0.2794 0.2918 0.044 Uiso 1 1 calc R
H24C H -0.0662 0.2583 0.2039 0.044 Uiso 1 1 calc R
C26 C 0.2338(5) 0.4069(2) 0.2431(2) 0.0361(11) Uani 1 1 d .
H26A H 0.3347 0.4136 0.2448 0.054 Uiso 1 1 calc R
H26B H 0.2120 0.4299 0.2900 0.054 Uiso 1 1 calc R
H26C H 0.1844 0.4312 0.2016 0.054 Uiso 1 1 calc R
C44 C 0.1649(4) -0.3856(2) 0.3284(2) 0.0270(9) Uani 1 1 d .
H44A H 0.1216 -0.4034 0.2767 0.041 Uiso 1 1 calc R
H44B H 0.1188 -0.4128 0.3622 0.041 Uiso 1 1 calc R
H44C H 0.2643 -0.3947 0.3367 0.041 Uiso 1 1 calc R
C47 C -0.4304(4) -0.4331(2) 0.2582(2) 0.0239(9) Uani 1 1 d .
H47A H -0.4716 -0.4528 0.2979 0.036 Uiso 1 1 calc R
H47B H -0.4498 -0.4702 0.2138 0.036 Uiso 1 1 calc R
H47C H -0.4711 -0.3860 0.2460 0.036 Uiso 1 1 calc R
C23 C 0.0008(5) 0.3608(2) 0.0777(3) 0.0419(12) Uani 1 1 d .
H23A H -0.0580 0.3525 0.1144 0.063 Uiso 1 1 calc R
H23B H -0.0584 0.3679 0.0301 0.063 Uiso 1 1 calc R
H23C H 0.0647 0.4060 0.0953 0.063 Uiso 1 1 calc R
C3S C -0.4773(4) 0.4755(2) -0.0312(2) 0.0302(10) Uani 1 1 d .
H3S1 H -0.5059 0.4979 -0.0783 0.036 Uiso 1 1 calc R
H3S2 H -0.5279 0.4250 -0.0367 0.036 Uiso 1 1 calc R
C2S C -0.3211(5) 0.4658(3) -0.0202(2) 0.0381(11) Uani 1 1 d .
H2S1 H -0.2699 0.5164 -0.0122 0.046 Uiso 1 1 calc R
H2S2 H -0.2931 0.4409 0.0253 0.046 Uiso 1 1 calc R
C1S C -0.2773(5) 0.4201(3) -0.0851(2) 0.0461(13) Uani 1 1 d .
H1S1 H -0.3243 0.3692 -0.0922 0.069 Uiso 1 1 calc R
H1S2 H -0.1758 0.4169 -0.0745 0.069 Uiso 1 1 calc R
H1S3 H -0.3035 0.4446 -0.1304 0.069 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 0.0033 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N1 U1 C15 93.81(10) .
N1 U1 C11 101.75(10) .
C15 U1 C11 29.96(10) .
N1 U1 C1 132.24(10) .
C15 U1 C1 132.77(10) .
C11 U1 C1 123.64(10) .
N1 U1 C2 128.49(10) .
C15 U1 C2 117.12(10) .
C11 U1 C2 125.98(10) .
C1 U1 C2 29.62(10) .
N1 U1 C5 103.28(10) .
C15 U1 C5 162.59(10) .
C11 U1 C5 144.13(10) .
C1 U1 C5 29.83(10) .
C2 U1 C5 48.63(10) .
N1 U1 C4 85.39(10) .
C15 U1 C4 153.42(10) .
C11 U1 C4 172.43(10) .
C1 U1 C4 48.81(10) .
C2 U1 C4 48.41(10) .
C5 U1 C4 29.29(10) .
N1 U1 C3 99.21(10) .
C15 U1 C3 125.95(10) .
C11 U1 C3 148.66(10) .
C1 U1 C3 48.82(10) .
C2 U1 C3 29.35(10) .
C5 U1 C3 48.49(10) .
C4 U1 C3 29.36(10) .
N1 U1 C14 116.09(10) .
C15 U1 C14 29.74(9) .
C11 U1 C14 48.88(10) .
C1 U1 C14 105.52(10) .
C2 U1 C14 87.42(10) .
C5 U1 C14 134.29(10) .
C4 U1 C14 130.05(10) .
C3 U1 C14 100.71(10) .
N1 U1 C12 130.32(10) .
C15 U1 C12 48.35(10) .
C11 U1 C12 29.06(9) .
C1 U1 C12 94.71(10) .
C2 U1 C12 99.97(10) .
C5 U1 C12 118.76(10) .
C4 U1 C12 143.47(10) .
C3 U1 C12 127.92(10) .
C14 U1 C12 47.96(10) .
N1 U1 C13 141.81(9) .
C15 U1 C13 48.07(9) .
C11 U1 C13 47.85(10) .
C1 U1 C13 85.09(10) .
C2 U1 C13 78.32(10) .
C5 U1 C13 114.66(10) .
C4 U1 C13 126.70(10) .
C3 U1 C13 102.52(10) .
C14 U1 C13 28.87(9) .
C12 U1 C13 28.61(9) .
N1 U1 I1 93.41(8) .
C15 U1 I1 107.13(8) .
C11 U1 I1 77.81(7) .
C1 U1 I1 83.35(8) .
C2 U1 I1 112.87(8) .
C5 U1 I1 75.45(8) .
C4 U1 I1 99.43(8) .
C3 U1 I1 123.94(7) .
C14 U1 I1 121.73(7) .
C12 U1 I1 74.29(7) .
C13 U1 I1 99.85(7) .
N2 U2 C40 99.09(11) .
N2 U2 C29 136.60(10) .
C40 U2 C29 122.33(11) .
N2 U2 C39 90.29(10) .
C40 U2 C39 29.99(10) .
C29 U2 C39 131.95(11) .
N2 U2 C30 129.17(10) .
C40 U2 C30 127.26(11) .
C29 U2 C30 29.68(10) .
C39 U2 C30 118.52(11) .
N2 U2 C31 99.80(11) .
C40 U2 C31 152.02(10) .
C29 U2 C31 48.66(10) .
C39 U2 C31 129.69(11) .
C30 U2 C31 29.43(10) .
N2 U2 C28 108.57(10) .
C40 U2 C28 140.82(11) .
C29 U2 C28 29.54(9) .
C39 U2 C28 161.13(10) .
C30 U2 C28 48.45(10) .
C31 U2 C28 48.05(10) .
N2 U2 C38 112.45(11) .
C40 U2 C38 48.64(10) .
C29 U2 C38 105.12(10) .
C39 U2 C38 29.54(10) .
C30 U2 C38 89.04(10) .
C31 U2 C38 104.63(10) .
C28 U2 C38 134.25(10) .
N2 U2 C27 89.07(10) .
C40 U2 C27 169.65(11) .
C29 U2 C27 48.40(10) .
C39 U2 C27 157.60(11) .
C30 U2 C27 48.26(10) .
C31 U2 C27 29.07(10) .
C28 U2 C27 28.93(10) .
C38 U2 C27 133.47(10) .
N2 U2 C41 128.07(10) .
C40 U2 C41 29.27(10) .
C29 U2 C41 93.20(11) .
C39 U2 C41 48.63(11) .
C30 U2 C41 100.94(11) .
C31 U2 C41 129.79(11) .
C28 U2 C41 115.58(11) .
C38 U2 C41 47.98(10) .
C27 U2 C41 141.52(10) .
N2 U2 C37 138.40(10) .
C40 U2 C37 47.92(10) .
C29 U2 C37 84.00(10) .
C39 U2 C37 48.23(10) .
C30 U2 C37 79.57(10) .
C31 U2 C37 105.25(10) .
C28 U2 C37 112.91(10) .
C38 U2 C37 28.99(10) .
C27 U2 C37 127.41(10) .
C41 U2 C37 28.64(10) .
N2 U2 I2 92.79(8) .
C40 U2 I2 78.18(8) .
C29 U2 I2 84.35(8) .
C39 U2 I2 107.23(8) .
C30 U2 I2 114.02(7) .
C31 U2 I2 121.15(7) .
C28 U2 I2 73.38(7) .
C38 U2 I2 122.76(8) .
C27 U2 I2 95.17(8) .
C41 U2 I2 75.66(8) .
C37 U2 I2 101.67(8) .
N2 Si3 C48 115.92(16) .
N2 Si3 C47 113.10(16) .
C48 Si3 C47 107.11(18) .
N2 Si3 C49 109.01(15) .
C48 Si3 C49 103.83(17) .
C47 Si3 C49 107.15(17) .
N1 Si1 C21 111.86(16) .
N1 Si1 C22 113.40(16) .
C21 Si1 C22 109.30(19) .
N1 Si1 C23 113.92(17) .
C21 Si1 C23 104.6(2) .
C22 Si1 C23 103.1(2) .
N2 Si4 C50 111.29(16) .
N2 Si4 C52 113.12(16) .
C50 Si4 C52 110.61(18) .
N2 Si4 C51 114.73(17) .
C50 Si4 C51 103.83(19) .
C52 Si4 C51 102.60(19) .
N1 Si2 C26 115.42(17) .
N1 Si2 C25 108.35(15) .
C26 Si2 C25 104.43(19) .
N1 Si2 C24 114.28(17) .
C26 Si2 C24 106.26(18) .
C25 Si2 C24 107.39(17) .
C3 C2 C1 108.5(3) .
C3 C2 C7 122.4(3) .
C1 C2 C7 127.2(3) .
C3 C2 U1 75.78(19) .
C1 C2 U1 74.48(19) .
C7 C2 U1 128.2(2) .
C14 C15 C11 108.1(3) .
C14 C15 C20 128.1(3) .
C11 C15 C20 123.0(3) .
C14 C15 U1 77.65(18) .
C11 C15 U1 76.20(18) .
C20 C15 U1 120.6(2) .
Si2 N1 Si1 115.87(16) .
Si2 N1 U1 113.80(14) .
Si1 N1 U1 130.26(15) .
C5 C4 C3 108.3(3) .
C5 C4 C9 124.4(3) .
C3 C4 C9 126.5(3) .
C5 C4 U1 75.1(2) .
C3 C4 U1 75.3(2) .
C9 C4 U1 124.0(2) .
C28 C27 C31 108.5(3) .
C28 C27 C32 125.0(3) .
C31 C27 C32 125.7(3) .
C28 C27 U2 75.33(19) .
C31 C27 U2 74.80(19) .
C32 C27 U2 124.2(2) .
C41 C40 C39 108.3(3) .
C41 C40 C45 126.0(3) .
C39 C40 C45 124.7(3) .
C41 C40 U2 78.2(2) .
C39 C40 U2 75.20(19) .
C45 C40 U2 122.2(2) .
C13 C14 C15 107.6(3) .
C13 C14 C19 124.7(3) .
C15 C14 C19 126.3(3) .
C13 C14 U1 78.78(19) .
C15 C14 U1 72.61(18) .
C19 C14 U1 125.3(2) .
C14 C13 C12 108.4(3) .
C14 C13 C18 126.1(3) .
C12 C13 C18 123.4(3) .
C14 C13 U1 72.35(18) .
C12 C13 U1 75.02(18) .
C18 C13 U1 131.7(2) .
C37 C38 C39 107.9(3) .
C37 C38 C43 124.3(3) .
C39 C38 C43 126.0(3) .
C37 C38 U2 77.42(19) .
C39 C38 U2 73.21(18) .
C43 C38 U2 127.1(2) .
C12 C11 C15 108.0(3) .
C12 C11 C16 126.0(3) .
C15 C11 C16 125.1(3) .
C12 C11 U1 79.37(19) .
C15 C11 U1 73.84(19) .
C16 C11 U1 121.3(2) .
C27 C31 C30 107.9(3) .
C27 C31 C36 125.5(3) .
C30 C31 C36 124.0(3) .
C27 C31 U2 76.13(19) .
C30 C31 U2 74.11(19) .
C36 C31 U2 130.1(2) .
C31 C30 C29 108.0(3) .
C31 C30 C35 123.7(3) .
C29 C30 C35 126.8(3) .
C31 C30 U2 76.46(19) .
C29 C30 U2 74.68(19) .
C35 C30 U2 126.3(2) .
C37 C41 C40 108.1(3) .
C37 C41 C46 124.1(3) .
C40 C41 C46 126.5(3) .
C37 C41 U2 77.0(2) .
C40 C41 U2 72.6(2) .
C46 C41 U2 126.2(2) .
C2 C1 C5 107.3(3) .
C2 C1 C6 127.0(3) .
C5 C1 C6 125.4(3) .
C2 C1 U1 75.90(19) .
C5 C1 U1 75.94(19) .
C6 C1 U1 118.2(2) .
C30 C29 C28 107.7(3) .
C30 C29 C34 127.9(3) .
C28 C29 C34 123.8(3) .
C30 C29 U2 75.64(19) .
C28 C29 U2 77.34(19) .
C34 C29 U2 120.5(2) .
C27 C28 C29 107.9(3) .
C27 C28 C33 125.0(3) .
C29 C28 C33 125.4(3) .
C27 C28 U2 75.75(19) .
C29 C28 U2 73.12(18) .
C33 C28 U2 128.9(2) .
C11 C12 C13 107.9(3) .
C11 C12 C17 126.6(3) .
C13 C12 C17 124.3(3) .
C11 C12 U1 71.57(19) .
C13 C12 U1 76.36(19) .
C17 C12 U1 128.0(2) .
C38 C39 C40 107.3(3) .
C38 C39 C44 128.1(3) .
C40 C39 C44 123.4(3) .
C38 C39 U2 77.26(19) .
C40 C39 U2 74.81(19) .
C44 C39 U2 123.9(2) .
Si3 N2 Si4 116.29(16) .
Si3 N2 U2 112.04(14) .
Si4 N2 U2 131.45(15) .
C41 C37 C38 108.3(3) .
C41 C37 C42 123.9(3) .
C38 C37 C42 124.9(3) .
C41 C37 U2 74.3(2) .
C38 C37 U2 73.59(19) .
C42 C37 U2 133.2(2) .
C2 C3 C4 107.9(3) .
C2 C3 C8 123.8(3) .
C4 C3 C8 126.1(3) .
C2 C3 U1 74.88(19) .
C4 C3 U1 75.3(2) .
C8 C3 U1 129.1(2) .
C4 C5 C1 108.0(3) .
C4 C5 C10 124.3(3) .
C1 C5 C10 126.5(3) .
C4 C5 U1 75.64(19) .
C1 C5 U1 74.23(19) .
C10 C5 U1 126.1(2) .
C3S C3S C2S 114.9(4) 2_465
C1S C2S C3S 114.0(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N1 2.288(3) .
U1 C15 2.731(3) .
U1 C11 2.761(3) .
U1 C1 2.765(3) .
U1 C2 2.784(3) .
U1 C5 2.788(3) .
U1 C4 2.795(3) .
U1 C3 2.795(4) .
U1 C14 2.796(3) .
U1 C12 2.861(3) .
U1 C13 2.878(3) .
U1 I1 3.0253(9) .
U2 N2 2.275(3) .
U2 C40 2.760(3) .
U2 C29 2.763(3) .
U2 C39 2.765(3) .
U2 C30 2.775(3) .
U2 C31 2.805(3) .
U2 C28 2.817(3) .
U2 C38 2.817(3) .
U2 C27 2.822(3) .
U2 C41 2.832(4) .
U2 C37 2.867(3) .
U2 I2 3.0283(8) .
Si3 N2 1.746(3) .
Si3 C48 1.871(4) .
Si3 C47 1.873(4) .
Si3 C49 1.883(4) .
Si1 N1 1.758(3) .
Si1 C21 1.866(4) .
Si1 C22 1.874(4) .
Si1 C23 1.881(4) .
Si4 N2 1.762(3) .
Si4 C50 1.864(4) .
Si4 C52 1.873(4) .
Si4 C51 1.886(4) .
Si2 N1 1.749(3) .
Si2 C26 1.886(4) .
Si2 C25 1.886(4) .
Si2 C24 1.890(4) .
C2 C3 1.413(5) .
C2 C1 1.418(5) .
C2 C7 1.507(5) .
C15 C14 1.420(5) .
C15 C11 1.420(5) .
C15 C20 1.510(4) .
C4 C5 1.411(5) .
C4 C3 1.417(5) .
C4 C9 1.507(5) .
C27 C28 1.408(5) .
C27 C31 1.412(5) .
C27 C32 1.515(5) .
C40 C41 1.415(5) .
C40 C39 1.430(5) .
C40 C45 1.505(5) .
C14 C13 1.417(5) .
C14 C19 1.504(5) .
C13 C12 1.418(5) .
C13 C18 1.509(5) .
C38 C37 1.423(5) .
C38 C39 1.424(5) .
C38 C43 1.506(5) .
C11 C12 1.414(5) .
C11 C16 1.503(5) .
C31 C30 1.418(5) .
C31 C36 1.509(5) .
C30 C29 1.419(5) .
C30 C35 1.505(5) .
C17 C12 1.493(4) .
C41 C37 1.410(5) .
C41 C46 1.501(5) .
C1 C5 1.429(5) .
C1 C6 1.505(5) .
C29 C28 1.423(5) .
C29 C34 1.519(5) .
C28 C33 1.507(5) .
C39 C44 1.504(5) .
C37 C42 1.500(5) .
C3 C8 1.503(5) .
C5 C10 1.504(5) .
C3S C3S 1.518(7) 2_465
C3S C2S 1.524(5) .
C2S C1S 1.516(6) .
