#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301733.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_4301733
loop_
_publ_author_name
'Liam P. Spencer'
'Ping Yang'
'Brian L. Scott'
'Enrique R. Batista'
'James M. Boncella'
_publ_section_title
;
Uranium(VI) Bis(imido) Chalcogenate Complexes: Synthesis and Density
Functional Theory Analysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2693
_journal_page_last               2700
_journal_paper_doi               10.1021/ic802212m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C45 H60 N4 Te2 U'
_chemical_formula_weight         1150.20
_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                112.2450(10)
_cell_angle_beta                 93.3460(10)
_cell_angle_gamma                98.0120(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5048(15)
_cell_length_b                   12.5683(15)
_cell_length_c                   15.9952(18)
_cell_measurement_temperature    120(1)
_cell_volume                     2287.1(5)
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       'ω 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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22249
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.832
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_correction_T_min  0.5119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8321
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0372P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                5805
_reflns_number_total             8321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802212m_si_001_7.cif
_cod_data_source_block           apx546
_cod_database_code               4301733
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.80817(3) 0.72315(3) 0.20263(2) 0.01898(10) Uani 1 1 d . . .
Te1 Te 0.90333(5) 0.97912(5) 0.31150(4) 0.02612(15) Uani 1 1 d . . .
Te2 Te 0.63466(4) 0.73155(5) 0.06565(4) 0.02345(15) Uani 1 1 d . . .
N1 N 0.7147(5) 0.7078(5) 0.2822(4) 0.0211(16) Uani 1 1 d . . .
N2 N 0.8989(5) 0.7321(5) 0.1188(4) 0.0196(16) Uani 1 1 d . A .
N3 N 0.9433(5) 0.6489(5) 0.2834(4) 0.0203(16) Uani 1 1 d . . .
N4 N 0.7925(5) 0.5050(5) 0.1494(4) 0.0182(15) Uani 1 1 d . . .
C1 C 0.6471(7) 0.6753(7) 0.3449(6) 0.023(2) Uani 1 1 d . . .
C2 C 0.7232(7) 0.6860(8) 0.4268(6) 0.034(2) Uani 1 1 d . . .
H2A H 0.7737 0.6332 0.4069 0.050 Uiso 1 1 calc R . .
H2B H 0.6814 0.6670 0.4692 0.050 Uiso 1 1 calc R . .
H2C H 0.7623 0.7645 0.4557 0.050 Uiso 1 1 calc R . .
C3 C 0.5885(7) 0.5483(7) 0.2969(6) 0.035(2) Uani 1 1 d . . .
H3A H 0.5420 0.5405 0.2443 0.052 Uiso 1 1 calc R . .
H3B H 0.5456 0.5271 0.3379 0.052 Uiso 1 1 calc R . .
H3C H 0.6413 0.4979 0.2786 0.052 Uiso 1 1 calc R . .
C4 C 0.5655(7) 0.7553(7) 0.3738(6) 0.029(2) Uani 1 1 d . . .
H4A H 0.6029 0.8345 0.4038 0.043 Uiso 1 1 calc R . .
H4B H 0.5223 0.7347 0.4149 0.043 Uiso 1 1 calc R . .
H4C H 0.5191 0.7480 0.3212 0.043 Uiso 1 1 calc R . .
C5 C 0.9702(7) 0.7427(8) 0.0508(6) 0.036(2) Uani 1 1 d D . .
C6 C 1.0863(15) 0.779(3) 0.091(2) 0.088(3) Uani 0.50 1 d PDU A 1
H6A H 1.1313 0.7842 0.0458 0.132 Uiso 0.50 1 calc PR A 1
H6B H 1.1069 0.7231 0.1135 0.132 Uiso 0.50 1 calc PR A 1
H6C H 1.0955 0.8544 0.1408 0.132 Uiso 0.50 1 calc PR A 1
C6' C 1.0781(16) 0.717(3) 0.070(2) 0.088(3) Uani 0.50 1 d PDU A 2
H6'1 H 1.0704 0.6377 0.0662 0.132 Uiso 0.50 1 calc PR A 2
H6'2 H 1.1101 0.7692 0.1302 0.132 Uiso 0.50 1 calc PR A 2
H6'3 H 1.1242 0.7258 0.0264 0.132 Uiso 0.50 1 calc PR A 2
C7 C 0.931(3) 0.633(2) -0.0336(16) 0.088(3) Uani 0.50 1 d PDU A 1
H7A H 0.8542 0.6239 -0.0484 0.132 Uiso 0.50 1 calc PR A 1
H7B H 0.9472 0.5663 -0.0224 0.132 Uiso 0.50 1 calc PR A 1
H7C H 0.9677 0.6378 -0.0835 0.132 Uiso 0.50 1 calc PR A 1
C7' C 0.918(3) 0.664(2) -0.0426(15) 0.088(3) Uani 0.50 1 d PDU A 2
H7'1 H 0.9436 0.6959 -0.0854 0.132 Uiso 0.50 1 calc PR A 2
H7'2 H 0.8409 0.6579 -0.0449 0.132 Uiso 0.50 1 calc PR A 2
H7'3 H 0.9376 0.5883 -0.0577 0.132 Uiso 0.50 1 calc PR A 2
C8 C 0.9558(10) 0.8536(11) 0.0377(9) 0.088(3) Uani 1 1 d DU A .
H8A H 1.0026 0.8643 -0.0050 0.132 Uiso 1 1 calc R . .
H8B H 0.9743 0.9192 0.0949 0.132 Uiso 1 1 calc R . .
H8C H 0.8815 0.8475 0.0149 0.132 Uiso 1 1 calc R . .
C9 C 1.0228(7) 0.7204(7) 0.3473(6) 0.031(2) Uani 1 1 d . . .
H9 H 1.0277 0.7999 0.3611 0.037 Uiso 1 1 calc R . .
C10 C 1.0974(7) 0.6882(7) 0.3943(5) 0.025(2) Uani 1 1 d . . .
H10 H 1.1490 0.7441 0.4393 0.030 Uiso 1 1 calc R . .
C11 C 1.0951(7) 0.5695(7) 0.3734(6) 0.024(2) Uani 1 1 d . . .
C12 C 1.0124(6) 0.4947(7) 0.3087(5) 0.0204(19) Uani 1 1 d . . .
H12 H 1.0058 0.4148 0.2939 0.025 Uiso 1 1 calc R . .
C13 C 0.9393(7) 0.5346(7) 0.2652(5) 0.0219(19) Uani 1 1 d . . .
C14 C 0.8500(6) 0.4549(7) 0.1960(5) 0.0217(19) Uani 1 1 d . . .
C15 C 0.8211(7) 0.3394(7) 0.1802(6) 0.026(2) Uani 1 1 d . . .
H15 H 0.8595 0.3084 0.2144 0.031 Uiso 1 1 calc R . .
C16 C 0.7367(7) 0.2672(7) 0.1151(6) 0.024(2) Uani 1 1 d . B .
C17 C 0.6823(7) 0.3183(7) 0.0672(5) 0.025(2) Uani 1 1 d . . .
H17 H 0.6256 0.2739 0.0218 0.030 Uiso 1 1 calc R . .
C18 C 0.7125(6) 0.4351(7) 0.0871(5) 0.024(2) Uani 1 1 d . . .
H18 H 0.6738 0.4676 0.0542 0.028 Uiso 1 1 calc R . .
C19 C 1.1778(7) 0.5306(7) 0.4233(6) 0.028(2) Uani 1 1 d . . .
C20 C 1.2907(7) 0.5658(8) 0.3993(7) 0.041(3) Uani 1 1 d . . .
H20A H 1.2923 0.5274 0.3349 0.061 Uiso 1 1 calc R . .
H20B H 1.3447 0.5432 0.4312 0.061 Uiso 1 1 calc R . .
H20C H 1.3058 0.6488 0.4166 0.061 Uiso 1 1 calc R . .
C21 C 1.1561(8) 0.4001(8) 0.3953(6) 0.041(3) Uani 1 1 d . . .
H21A H 1.0866 0.3769 0.4117 0.062 Uiso 1 1 calc R . .
H21B H 1.2119 0.3778 0.4257 0.062 Uiso 1 1 calc R . .
H21C H 1.1558 0.3625 0.3307 0.062 Uiso 1 1 calc R . .
C22 C 1.1776(7) 0.5905(8) 0.5262(6) 0.037(2) Uani 1 1 d . . .
H22A H 1.1917 0.6737 0.5441 0.055 Uiso 1 1 calc R . .
H22B H 1.2331 0.5681 0.5569 0.055 Uiso 1 1 calc R . .
H22C H 1.1079 0.5675 0.5423 0.055 Uiso 1 1 calc R . .
C23 C 0.7040(8) 0.1377(7) 0.0988(6) 0.034(2) Uani 1 1 d . . .
C24 C 0.629(2) 0.066(2) 0.008(2) 0.087(8) Uani 0.50 1 d P B 1
H24A H 0.6689 0.0641 -0.0422 0.130 Uiso 0.50 1 calc PR B 1
H24B H 0.5669 0.1022 0.0060 0.130 Uiso 0.50 1 calc PR B 1
H24C H 0.6060 -0.0120 0.0036 0.130 Uiso 0.50 1 calc PR B 1
C25 C 0.8117(18) 0.0781(17) 0.0886(15) 0.047(4) Uani 0.50 1 d P B 1
H25A H 0.8627 0.1189 0.1424 0.070 Uiso 0.50 1 calc PR B 1
H25B H 0.8443 0.0820 0.0367 0.070 Uiso 0.50 1 calc PR B 1
H25C H 0.7921 -0.0021 0.0805 0.070 Uiso 0.50 1 calc PR B 1
C26 C 0.6541(17) 0.1257(15) 0.1782(13) 0.039(4) Uani 0.50 1 d P B 1
H26A H 0.6457 0.0458 0.1719 0.059 Uiso 0.50 1 calc PR B 1
H26B H 0.5841 0.1492 0.1803 0.059 Uiso 0.50 1 calc PR B 1
H26C H 0.7003 0.1744 0.2334 0.059 Uiso 0.50 1 calc PR B 1
C27 C 0.7974(7) 1.0197(7) 0.4135(6) 0.026(2) Uani 1 1 d . . .
C28 C 0.8238(7) 1.0102(7) 0.4963(6) 0.025(2) Uani 1 1 d . . .
H28 H 0.8879 0.9848 0.5062 0.030 Uiso 1 1 calc R . .
C29 C 0.7566(8) 1.0377(7) 0.5623(6) 0.034(2) Uani 1 1 d . . .
H29 H 0.7760 1.0322 0.6174 0.041 Uiso 1 1 calc R . .
C30 C 0.6590(8) 1.0741(7) 0.5486(6) 0.034(2) Uani 1 1 d . . .
H30 H 0.6124 1.0916 0.5934 0.041 Uiso 1 1 calc R . .
C31 C 0.6336(7) 1.0834(7) 0.4680(6) 0.033(2) Uani 1 1 d . . .
H31 H 0.5698 1.1093 0.4580 0.040 Uiso 1 1 calc R . .
C32 C 0.7028(7) 1.0543(7) 0.4005(6) 0.027(2) Uani 1 1 d . . .
H32 H 0.6831 1.0588 0.3451 0.032 Uiso 1 1 calc R . .
C33 C 0.4926(7) 0.7217(7) 0.1276(5) 0.024(2) Uani 1 1 d . . .
C34 C 0.4489(7) 0.8217(8) 0.1714(6) 0.033(2) Uani 1 1 d . . .
H34 H 0.4842 0.8936 0.1747 0.039 Uiso 1 1 calc R . .
C35 C 0.3524(8) 0.8148(10) 0.2105(6) 0.042(3) Uani 1 1 d . . .
H35 H 0.3248 0.8826 0.2399 0.051 Uiso 1 1 calc R . .
C36 C 0.2989(8) 0.7125(12) 0.2064(7) 0.055(3) Uani 1 1 d . . .
H36 H 0.2349 0.7095 0.2330 0.066 Uiso 1 1 calc R . .
C37 C 0.3394(8) 0.6116(10) 0.1626(6) 0.043(3) Uani 1 1 d . . .
H37 H 0.3025 0.5406 0.1599 0.051 Uiso 1 1 calc R . .
C38 C 0.4341(7) 0.6148(7) 0.1228(6) 0.030(2) Uani 1 1 d . . .
H38 H 0.4595 0.5458 0.0925 0.036 Uiso 1 1 calc R . .
C39 C 0.4968(8) 0.2951(8) 0.3724(7) 0.048(3) Uani 1 1 d . . .
H39A H 0.4900 0.3726 0.4123 0.072 Uiso 1 1 calc R . .
H39B H 0.5581 0.2989 0.3395 0.072 Uiso 1 1 calc R . .
H39C H 0.5074 0.2494 0.4076 0.072 Uiso 1 1 calc R . .
C40 C 0.3960(8) 0.2400(8) 0.3070(6) 0.036(2) Uani 1 1 d . . .
C41 C 0.3792(8) 0.2675(8) 0.2304(6) 0.034(2) Uani 1 1 d . . .
H41 H 0.4320 0.3194 0.2200 0.041 Uiso 1 1 calc R . .
C42 C 0.2862(8) 0.2189(9) 0.1713(7) 0.047(3) Uani 1 1 d . . .
H42 H 0.2760 0.2375 0.1207 0.057 Uiso 1 1 calc R . .
C43 C 0.2078(8) 0.1427(8) 0.1863(6) 0.042(3) Uani 1 1 d . . .
H43 H 0.1444 0.1092 0.1459 0.050 Uiso 1 1 calc R . .
C44 C 0.2235(8) 0.1163(8) 0.2610(7) 0.044(3) Uani 1 1 d . . .
H44 H 0.1704 0.0649 0.2717 0.053 Uiso 1 1 calc R . .
C45 C 0.3172(8) 0.1655(8) 0.3200(6) 0.038(2) Uani 1 1 d . . .
H45 H 0.3266 0.1467 0.3706 0.046 Uiso 1 1 calc R . .
C24' C 0.771(2) 0.1036(19) 0.1546(19) 0.087(8) Uani 0.50 1 d P B 2
H24D H 0.7392 0.0278 0.1512 0.130 Uiso 0.50 1 calc PR B 2
H24E H 0.7775 0.1590 0.2164 0.130 Uiso 0.50 1 calc PR B 2
H24F H 0.8416 0.1009 0.1344 0.130 Uiso 0.50 1 calc PR B 2
C25' C 0.5793(17) 0.1249(15) 0.1219(15) 0.047(4) Uani 0.50 1 d P B 2
H25D H 0.5590 0.0517 0.1277 0.070 Uiso 0.50 1 calc PR B 2
H25E H 0.5318 0.1277 0.0736 0.070 Uiso 0.50 1 calc PR B 2
H25F H 0.5732 0.1877 0.1780 0.070 Uiso 0.50 1 calc PR B 2
C26' C 0.6934(17) 0.0669(19) 0.0034(16) 0.039(4) Uani 0.50 1 d P B 2
H26D H 0.7633 0.0716 -0.0181 0.059 Uiso 0.50 1 calc PR B 2
H26E H 0.6441 0.0945 -0.0288 0.059 Uiso 0.50 1 calc PR B 2
H26F H 0.6655 -0.0127 -0.0069 0.059 Uiso 0.50 1 calc PR B 2
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'
Te Te -0.5308 1.6751 '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
_geom_angle_publ_flag
N1 U1 N2 177.4(3) . . ?
N1 U1 N4 84.5(2) . . ?
N2 U1 N4 93.3(2) . . ?
N1 U1 N3 86.9(2) . . ?
N2 U1 N3 93.5(2) . . ?
N4 U1 N3 63.2(2) . . ?
N1 U1 Te2 95.3(2) . . ?
N2 U1 Te2 83.5(2) . . ?
N4 U1 Te2 99.04(14) . . ?
N3 U1 Te2 161.91(14) . . ?
N1 U1 Te1 96.6(2) . . ?
N2 U1 Te1 86.01(19) . . ?
N4 U1 Te1 157.37(15) . . ?
N3 U1 Te1 94.19(14) . . ?
Te2 U1 Te1 103.353(18) . . ?
C27 Te1 U1 100.0(2) . . ?
C33 Te2 U1 102.9(2) . . ?
C1 N1 U1 169.3(6) . . ?
C5 N2 U1 178.0(6) . . ?
C9 N3 C13 115.0(7) . . ?
C9 N3 U1 122.5(5) . . ?
C13 N3 U1 122.5(5) . . ?
C18 N4 C14 116.7(7) . . ?
C18 N4 U1 120.1(5) . . ?
C14 N4 U1 121.8(5) . . ?
N1 C1 C4 109.6(6) . . ?
N1 C1 C3 109.6(7) . . ?
C4 C1 C3 110.1(7) . . ?
N1 C1 C2 107.6(6) . . ?
C4 C1 C2 110.9(7) . . ?
C3 C1 C2 109.0(7) . . ?
C7' C5 C6 131(2) . . ?
C7' C5 C6' 111.2(19) . . ?
C6 C5 C6' 28.1(16) . . ?
C7' C5 N2 110.1(17) . . ?
C6 C5 N2 110.8(14) . . ?
C6' C5 N2 110.4(14) . . ?
C7' C5 C8 94.0(14) . . ?
C6 C5 C8 97.8(13) . . ?
C6' C5 C8 122.6(14) . . ?
N2 C5 C8 107.3(7) . . ?
C7' C5 C7 19.6(19) . . ?
C6 C5 C7 122.2(19) . . ?
C6' C5 C7 97.0(18) . . ?
N2 C5 C7 104.7(16) . . ?
C8 C5 C7 113.5(14) . . ?
N3 C9 C10 126.2(8) . . ?
C9 C10 C11 118.7(8) . . ?
C12 C11 C10 115.8(7) . . ?
C12 C11 C19 124.1(7) . . ?
C10 C11 C19 120.1(7) . . ?
C11 C12 C13 121.9(8) . . ?
N3 C13 C12 122.4(7) . . ?
N3 C13 C14 115.4(7) . . ?
C12 C13 C14 122.1(7) . . ?
C15 C14 N4 120.6(7) . . ?
C15 C14 C13 123.6(8) . . ?
N4 C14 C13 115.7(7) . . ?
C14 C15 C16 122.2(8) . . ?
C17 C16 C15 116.3(7) . . ?
C17 C16 C23 122.0(7) . . ?
C15 C16 C23 121.7(7) . . ?
C16 C17 C18 119.4(8) . . ?
N4 C18 C17 124.8(8) . . ?
C21 C19 C11 111.5(7) . . ?
C21 C19 C20 108.4(7) . . ?
C11 C19 C20 108.1(7) . . ?
C21 C19 C22 109.5(7) . . ?
C11 C19 C22 110.6(7) . . ?
C20 C19 C22 108.7(7) . . ?
C24' C23 C26' 115.4(16) . . ?
C24' C23 C26 65.2(15) . . ?
C26' C23 C26 134.7(12) . . ?
C24' C23 C24 131.8(15) . . ?
C26' C23 C24 31.0(14) . . ?
C26 C23 C24 111.8(16) . . ?
C24' C23 C16 112.5(11) . . ?
C26' C23 C16 110.0(11) . . ?
C26 C23 C16 110.5(9) . . ?
C24 C23 C16 112.8(11) . . ?
C24' C23 C25 44.2(14) . . ?
C26' C23 C25 77.0(12) . . ?
C26 C23 C25 107.5(12) . . ?
C24 C23 C25 104.7(16) . . ?
C16 C23 C25 109.2(9) . . ?
C24' C23 C25' 110.6(16) . . ?
C26' C23 C25' 102.7(12) . . ?
C26 C23 C25' 47.3(10) . . ?
C24 C23 C25' 72.2(15) . . ?
C16 C23 C25' 104.7(9) . . ?
C25 C23 C25' 143.9(11) . . ?
C32 C27 C28 118.2(8) . . ?
C32 C27 Te1 121.3(7) . . ?
C28 C27 Te1 120.5(6) . . ?
C29 C28 C27 120.7(8) . . ?
C28 C29 C30 120.9(9) . . ?
C31 C30 C29 118.3(9) . . ?
C30 C31 C32 120.3(9) . . ?
C27 C32 C31 121.6(8) . . ?
C34 C33 C38 117.1(8) . . ?
C34 C33 Te2 120.5(6) . . ?
C38 C33 Te2 122.3(6) . . ?
C33 C34 C35 120.6(9) . . ?
C36 C35 C34 121.4(10) . . ?
C35 C36 C37 119.5(10) . . ?
C36 C37 C38 120.8(10) . . ?
C37 C38 C33 120.6(9) . . ?
C45 C40 C41 117.8(9) . . ?
C45 C40 C39 121.7(9) . . ?
C41 C40 C39 120.5(9) . . ?
C42 C41 C40 120.7(9) . . ?
C41 C42 C43 120.0(10) . . ?
C44 C43 C42 119.5(10) . . ?
C43 C44 C45 120.1(9) . . ?
C40 C45 C44 121.9(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N1 1.822(6) . ?
U1 N2 1.832(6) . ?
U1 N4 2.519(6) . ?
U1 N3 2.548(6) . ?
U1 Te2 3.0337(7) . ?
U1 Te1 3.0410(7) . ?
Te1 C27 2.118(9) . ?
Te2 C33 2.095(8) . ?
N1 C1 1.483(10) . ?
N2 C5 1.479(10) . ?
N3 C9 1.334(10) . ?
N3 C13 1.345(9) . ?
N4 C18 1.320(9) . ?
N4 C14 1.374(9) . ?
C1 C4 1.502(11) . ?
C1 C3 1.535(11) . ?
C1 C2 1.524(11) . ?
C5 C7' 1.489(17) . ?
C5 C6 1.488(17) . ?
C5 C6' 1.475(17) . ?
C5 C8 1.519(12) . ?
C5 C7 1.515(17) . ?
C9 C10 1.361(11) . ?
C10 C11 1.395(11) . ?
C11 C12 1.376(11) . ?
C11 C19 1.512(11) . ?
C12 C13 1.375(10) . ?
C13 C14 1.476(11) . ?
C14 C15 1.366(10) . ?
C15 C16 1.382(11) . ?
C16 C17 1.377(11) . ?
C16 C23 1.538(11) . ?
C17 C18 1.371(10) . ?
C19 C21 1.506(11) . ?
C19 C20 1.535(11) . ?
C19 C22 1.529(12) . ?
C23 C24' 1.41(2) . ?
C23 C26' 1.43(2) . ?
C23 C26 1.50(2) . ?
C23 C24 1.55(2) . ?
C23 C25 1.62(2) . ?
C23 C25' 1.62(2) . ?
C27 C32 1.347(11) . ?
C27 C28 1.399(11) . ?
C28 C29 1.360(11) . ?
C29 C30 1.396(12) . ?
C30 C31 1.360(12) . ?
C31 C32 1.396(12) . ?
C33 C34 1.391(11) . ?
C33 C38 1.410(11) . ?
C34 C35 1.398(12) . ?
C35 C36 1.341(14) . ?
C36 C37 1.379(14) . ?
C37 C38 1.380(12) . ?
C39 C40 1.490(12) . ?
C40 C45 1.344(12) . ?
C40 C41 1.405(12) . ?
C41 C42 1.362(12) . ?
C42 C43 1.369(13) . ?
C43 C44 1.367(12) . ?
C44 C45 1.369(13) . ?
