#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/17/4341737.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_4341737
loop_
_publ_author_name
'Matson, Ellen M.'
'Breshears, Andrew T.'
'Kiernicki, John J.'
'Newell, Brian S.'
'Fanwick, Phillip E.'
'Shores, Matthew P.'
'Walensky, Justin R.'
'Bart, Suzanne C.'
_publ_section_title
;
 Trivalent Uranium Phenylchalcogenide Complexes: Exploring the Bonding and
 Reactivity with CS2in the Tp*2UEPh Series (E = O, S, Se, Te)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141121084824006
_journal_paper_doi               10.1021/ic5020658
_journal_year                    2014
_chemical_formula_moiety         'C36 H49 B2 N12 Te1 U1,0.5(C7 H8)'
_chemical_formula_sum            'C39.5 H53 B2 N12 Te U'
_chemical_formula_weight         1083.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.052(2)
_cell_angle_beta                 90.186(2)
_cell_angle_gamma                106.500(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9030(3)
_cell_length_b                   11.8602(4)
_cell_length_c                   19.2917(6)
_cell_measurement_reflns_used    22592
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      1
_cell_volume                     2324.05(13)
_computing_cell_refinement
'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 PATTY (DIRDIF, Beurskins, 2008)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.9850
_diffrn_measured_fraction_theta_max 0.9850
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22592
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.148
_exptl_absorpt_correction_T_max  0.2882
_exptl_absorpt_correction_T_min  0.2510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            1blue
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.46
_refine_ls_d_res_high            0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.0001P)²+34.2791P] where P=(Fo²+2Fc²)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.105
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                7052
_reflns_number_total             8062
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            ic5020658_si_003.cif
_cod_data_source_block           EMM68
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        2324.05(12)
_cod_original_formula_sum        'C39.50 H53 B2 N12 Te1 U1'
_cod_database_code               4341737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_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 0.09712(3) 0.31991(3) 0.236031(16) 0.01878(9) Uani 1 1 d .
Te40 -0.01479(6) 0.02961(5) 0.21534(3) 0.03140(15) Uani 1 1 d .
N11 0.3033(7) 0.2318(6) 0.2664(4) 0.0285(16) Uani 1 1 d .
N12 0.2795(6) 0.2971(6) 0.3326(4) 0.0261(16) Uani 1 1 d .
N21 0.3192(6) 0.4633(6) 0.2319(4) 0.0228(15) Uani 1 1 d .
N22 0.4012(6) 0.4833(6) 0.2917(4) 0.0248(15) Uani 1 1 d .
N31 0.1286(6) 0.4666(6) 0.3600(3) 0.0214(14) Uani 1 1 d .
N32 0.2508(6) 0.4965(7) 0.3928(4) 0.0270(16) Uani 1 1 d .
N61 0.0415(6) 0.2770(6) 0.1059(4) 0.0256(15) Uani 1 1 d .
N62 -0.0632(6) 0.2975(7) 0.0773(4) 0.0271(16) Uani 1 1 d .
N71 0.0503(6) 0.5137(6) 0.2077(4) 0.0225(15) Uani 1 1 d .
N72 -0.0535(6) 0.4970(6) 0.1618(4) 0.0231(15) Uani 1 1 d .
N81 -0.1435(6) 0.2878(6) 0.2347(3) 0.0207(14) Uani 1 1 d .
N82 -0.2105(6) 0.3085(6) 0.1802(4) 0.0231(15) Uani 1 1 d .
C13 0.2563(9) 0.2242(10) 0.3797(5) 0.041(2) Uani 1 1 d .
C14 0.2626(10) 0.1126(10) 0.3450(7) 0.051(3) Uani 1 1 d .
C15 0.2917(8) 0.1212(8) 0.2756(6) 0.037(2) Uani 1 1 d .
C16 0.2277(13) 0.2688(12) 0.4550(6) 0.065(3) Uani 1 1 d .
C17 0.3113(10) 0.0241(9) 0.2148(7) 0.051(3) Uani 1 1 d .
C23 0.5187(8) 0.5547(8) 0.2827(5) 0.034(2) Uani 1 1 d .
C24 0.5133(9) 0.5805(8) 0.2164(5) 0.037(2) Uani 1 1 d .
C25 0.3888(9) 0.5209(9) 0.1866(5) 0.035(2) Uani 1 1 d .
C26 0.6319(9) 0.5902(10) 0.3351(7) 0.056(3) Uani 1 1 d .
C27 0.3310(11) 0.5193(9) 0.1158(5) 0.044(3) Uani 1 1 d .
C33 0.2633(9) 0.5852(9) 0.4532(5) 0.039(2) Uani 1 1 d .
C35 0.0682(8) 0.5373(8) 0.4019(5) 0.031(2) Uani 1 1 d .
C36 0.3849(10) 0.6364(13) 0.5003(6) 0.069(4) Uani 1 1 d .
C37 -0.0657(8) 0.5343(8) 0.3827(5) 0.030(2) Uani 1 1 d .
C41 -0.2044(8) -0.0188(8) 0.1693(5) 0.032(2) Uani 1 1 d .
C42 -0.3064(9) -0.0923(9) 0.1987(6) 0.045(3) Uani 1 1 d .
C43 -0.4292(11) -0.1265(10) 0.1682(9) 0.070(4) Uani 1 1 d .
C44 -0.4558(11) -0.0879(11) 0.1080(8) 0.066(4) Uani 1 1 d .
C45 -0.3564(10) -0.0174(10) 0.0789(6) 0.052(3) Uani 1 1 d .
C46 -0.2319(9) 0.0181(8) 0.1094(5) 0.037(2) Uani 1 1 d .
C63 -0.0819(9) 0.2418(9) 0.0069(5) 0.039(2) Uani 1 1 d .
C64 0.0123(9) 0.1847(9) -0.0108(5) 0.041(2) Uani 1 1 d .
C65 0.0878(8) 0.2088(8) 0.0520(5) 0.0285(19) Uani 1 1 d .
C66 -0.1859(13) 0.2498(16) -0.0405(6) 0.087(5) Uani 1 1 d .
C67 0.2004(9) 0.1695(8) 0.0656(5) 0.034(2) Uani 1 1 d .
C73 -0.0685(8) 0.6058(9) 0.1604(5) 0.034(2) Uani 1 1 d .
C74 0.0257(9) 0.6942(8) 0.2043(6) 0.037(2) Uani 1 1 d .
C75 0.0993(8) 0.6343(8) 0.2327(5) 0.0282(19) Uani 1 1 d .
C76 -0.1756(10) 0.6195(11) 0.1149(7) 0.057(3) Uani 1 1 d .
C77 0.2171(10) 0.6961(8) 0.2835(5) 0.041(2) Uani 1 1 d .
C83 -0.3380(8) 0.2755(8) 0.1918(5) 0.0276(19) Uani 1 1 d .
C84 -0.3517(8) 0.2368(8) 0.2540(5) 0.029(2) Uani 1 1 d .
C85 -0.2300(8) 0.2435(7) 0.2778(4) 0.0226(17) Uani 1 1 d .
C86 -0.4386(8) 0.2834(10) 0.1420(6) 0.041(2) Uani 1 1 d .
C87 -0.1893(9) 0.2092(8) 0.3424(5) 0.033(2) Uani 1 1 d .
C343 0.1484(9) 0.6124(9) 0.4606(5) 0.040(2) Uani 1 1 d .
C901 1.019(2) 0.1217(19) 0.6042(11) 0.119(7) Uiso 1 1 d .
C902 0.922(3) 0.106(3) 0.5429(18) 0.086(9) Uiso 0.50 1 d P
C903 0.9133(19) 0.0365(19) 0.4806(12) 0.112(6) Uiso 1 1 d .
C904 0.994(3) -0.039(3) 0.4635(16) 0.082(9) Uiso 0.50 1 d P
C905 0.904(4) -0.044(3) 0.418(2) 0.102(11) Uiso 0.50 1 d P
B1 0.3507(9) 0.4367(10) 0.3567(5) 0.028(2) Uani 1 1 d .
B2 -0.1414(9) 0.3717(10) 0.1233(5) 0.028(2) Uani 1 1 d .
H14 0.2498 0.0433 0.3640 0.061 Uiso 1 1 calc R
H1B 0.427(8) 0.449(7) 0.394(4) 0.02(2) Uiso 1 1 d .
H24 0.5809 0.6290 0.1955 0.045 Uiso 1 1 calc R
H2B -0.210(7) 0.390(7) 0.083(4) 0.013(19) Uiso 1 1 d .
H42 -0.2898 -0.1183 0.2400 0.053 Uiso 1 1 calc R
H43 -0.4967 -0.1768 0.1881 0.084 Uiso 1 1 calc R
H44 -0.5411 -0.1101 0.0875 0.079 Uiso 1 1 calc R
H45 -0.3733 0.0075 0.0373 0.063 Uiso 1 1 calc R
H46 -0.1648 0.0682 0.0890 0.044 Uiso 1 1 calc R
H64 0.0230 0.1387 -0.0563 0.050 Uiso 1 1 calc R
H74 0.0386 0.7791 0.2136 0.045 Uiso 1 1 calc R
H84 -0.4292 0.2107 0.2760 0.035 Uiso 1 1 calc R
H16A 0.3050 0.3277 0.4814 0.097 Uiso 1 1 calc R
H16B 0.2000 0.2005 0.4776 0.097 Uiso 1 1 calc R
H16C 0.1593 0.3076 0.4553 0.097 Uiso 1 1 calc R
H17A 0.3186 0.0529 0.1708 0.077 Uiso 1 1 calc R
H17B 0.2380 -0.0488 0.2087 0.077 Uiso 1 1 calc R
H17C 0.3900 0.0050 0.2255 0.077 Uiso 1 1 calc R
H26A 0.6133 0.6366 0.3806 0.084 Uiso 1 1 calc R
H26B 0.7066 0.6400 0.3168 0.084 Uiso 1 1 calc R
H26C 0.6502 0.5173 0.3425 0.084 Uiso 1 1 calc R
H27A 0.3511 0.4569 0.0787 0.065 Uiso 1 1 calc R
H27B 0.3662 0.5985 0.1048 0.065 Uiso 1 1 calc R
H27C 0.2377 0.5013 0.1174 0.065 Uiso 1 1 calc R
H343 0.1283 0.6703 0.4979 0.048 Uiso 1 1 calc R
H36A 0.3907 0.5803 0.5296 0.104 Uiso 1 1 calc R
H36B 0.3854 0.7144 0.5313 0.104 Uiso 1 1 calc R
H36C 0.4584 0.6480 0.4707 0.104 Uiso 1 1 calc R
H37A -0.0724 0.6171 0.3931 0.045 Uiso 1 1 calc R
H37B -0.1253 0.4870 0.4107 0.045 Uiso 1 1 calc R
H37C -0.0873 0.4970 0.3318 0.045 Uiso 1 1 calc R
H66A -0.2693 0.2166 -0.0227 0.131 Uiso 1 1 calc R
H66B -0.1825 0.2033 -0.0890 0.131 Uiso 1 1 calc R
H66C -0.1742 0.3346 -0.0410 0.131 Uiso 1 1 calc R
H67A 0.2426 0.2151 0.1126 0.052 Uiso 1 1 calc R
H67B 0.2607 0.1843 0.0289 0.052 Uiso 1 1 calc R
H67C 0.1728 0.0829 0.0645 0.052 Uiso 1 1 calc R
H76A -0.1612 0.5951 0.0643 0.086 Uiso 1 1 calc R
H76B -0.1762 0.7041 0.1266 0.086 Uiso 1 1 calc R
H76C -0.2583 0.5680 0.1246 0.086 Uiso 1 1 calc R
H77A 0.2242 0.6443 0.3154 0.061 Uiso 1 1 calc R
H77B 0.2100 0.7735 0.3118 0.061 Uiso 1 1 calc R
H77C 0.2935 0.7106 0.2563 0.061 Uiso 1 1 calc R
H86A -0.4131 0.3632 0.1309 0.061 Uiso 1 1 calc R
H86B -0.5203 0.2719 0.1645 0.061 Uiso 1 1 calc R
H86C -0.4485 0.2204 0.0979 0.061 Uiso 1 1 calc R
H87A -0.1769 0.1287 0.3283 0.049 Uiso 1 1 calc R
H87B -0.2557 0.2080 0.3766 0.049 Uiso 1 1 calc R
H87C -0.1086 0.2683 0.3646 0.049 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'
B B 0.0013 0.0007 '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
N61 U1 N81 79.4(2) . .
N61 U1 N21 94.7(2) . .
N81 U1 N21 147.7(2) . .
N61 U1 N31 148.9(2) . .
N81 U1 N31 90.5(2) . .
N21 U1 N31 78.3(2) . .
N61 U1 N71 71.7(2) . .
N81 U1 N71 71.9(2) . .
N21 U1 N71 76.0(2) . .
N31 U1 N71 77.2(2) . .
N61 U1 N12 140.5(2) . .
N81 U1 N12 133.8(2) . .
N21 U1 N12 68.0(2) . .
N31 U1 N12 64.8(2) . .
N71 U1 N12 131.5(2) . .
N61 U1 N11 112.2(2) . .
N81 U1 N11 146.1(2) . .
N21 U1 N11 65.5(2) . .
N31 U1 N11 92.6(2) . .
N71 U1 N11 141.4(2) . .
N12 U1 N11 28.6(2) . .
N61 U1 Te40 84.90(16) . .
N81 U1 Te40 77.59(15) . .
N21 U1 Te40 133.97(14) . .
N31 U1 Te40 121.80(15) . .
N71 U1 Te40 144.30(14) . .
N12 U1 Te40 83.44(15) . .
N11 U1 Te40 72.15(14) . .
C41 Te40 U1 106.0(2) . .
C15 N11 N12 104.8(7) . .
C15 N11 U1 125.6(5) . .
N12 N11 U1 75.1(4) . .
C13 N12 N11 109.5(7) . .
C13 N12 B1 122.1(8) . .
N11 N12 B1 118.9(7) . .
C13 N12 U1 126.6(6) . .
N11 N12 U1 76.3(4) . .
B1 N12 U1 95.3(5) . .
C25 N21 N22 106.4(7) . .
C25 N21 U1 139.5(6) . .
N22 N21 U1 113.8(5) . .
C23 N22 N21 109.4(7) . .
C23 N22 B1 129.8(7) . .
N21 N22 B1 120.5(6) . .
C35 N31 N32 105.8(6) . .
C35 N31 U1 139.9(5) . .
N32 N31 U1 113.8(5) . .
C33 N32 N31 109.6(7) . .
C33 N32 B1 130.2(7) . .
N31 N32 B1 120.1(6) . .
C65 N61 N62 106.9(6) . .
C65 N61 U1 127.9(6) . .
N62 N61 U1 123.9(5) . .
C63 N62 N61 109.1(7) . .
C63 N62 B2 129.3(7) . .
N61 N62 B2 121.5(6) . .
C75 N71 N72 106.1(6) . .
C75 N71 U1 135.1(5) . .
N72 N71 U1 118.5(4) . .
C73 N72 N71 109.3(7) . .
C73 N72 B2 127.0(7) . .
N71 N72 B2 123.6(6) . .
C85 N81 N82 106.7(6) . .
C85 N81 U1 131.3(5) . .
N82 N81 U1 121.8(5) . .
C83 N82 N81 108.2(7) . .
C83 N82 B2 129.6(7) . .
N81 N82 B2 121.9(6) . .
C14 C13 N12 108.1(9) . .
C14 C13 C16 130.0(10) . .
N12 C13 C16 121.9(10) . .
C13 C14 C15 105.8(9) . .
C13 C14 H14 127.10 . .
C15 C14 H14 127.10 . .
N11 C15 C14 111.7(9) . .
N11 C15 C17 120.2(9) . .
C14 C15 C17 128.0(9) . .
C13 C16 H16A 109.50 . .
C13 C16 H16B 109.50 . .
H16A C16 H16B 109.50 . .
C13 C16 H16C 109.50 . .
H16A C16 H16C 109.50 . .
H16B C16 H16C 109.50 . .
C15 C17 H17A 109.50 . .
C15 C17 H17B 109.50 . .
H17A C17 H17B 109.50 . .
C15 C17 H17C 109.50 . .
H17A C17 H17C 109.50 . .
H17B C17 H17C 109.50 . .
N22 C23 C24 107.7(8) . .
N22 C23 C26 124.0(9) . .
C24 C23 C26 128.3(9) . .
C23 C24 C25 106.1(8) . .
C23 C24 H24 126.90 . .
C25 C24 H24 126.90 . .
N21 C25 C24 110.4(8) . .
N21 C25 C27 121.2(8) . .
C24 C25 C27 128.4(9) . .
C23 C26 H26A 109.50 . .
C23 C26 H26B 109.50 . .
H26A C26 H26B 109.50 . .
C23 C26 H26C 109.50 . .
H26A C26 H26C 109.50 . .
H26B C26 H26C 109.50 . .
C25 C27 H27A 109.50 . .
C25 C27 H27B 109.50 . .
H27A C27 H27B 109.50 . .
C25 C27 H27C 109.50 . .
H27A C27 H27C 109.50 . .
H27B C27 H27C 109.50 . .
N32 C33 C343 108.1(8) . .
N32 C33 C36 122.0(8) . .
C343 C33 C36 129.9(9) . .
N31 C35 C343 110.9(8) . .
N31 C35 C37 121.7(8) . .
C343 C35 C37 127.4(8) . .
C33 C36 H36A 109.50 . .
C33 C36 H36B 109.50 . .
H36A C36 H36B 109.50 . .
C33 C36 H36C 109.50 . .
H36A C36 H36C 109.50 . .
H36B C36 H36C 109.50 . .
C35 C37 H37A 109.50 . .
C35 C37 H37B 109.50 . .
H37A C37 H37B 109.50 . .
C35 C37 H37C 109.50 . .
H37A C37 H37C 109.50 . .
H37B C37 H37C 109.50 . .
C46 C41 C42 118.3(9) . .
C46 C41 Te40 121.6(7) . .
C42 C41 Te40 120.1(8) . .
C43 C42 C41 120.5(12) . .
C43 C42 H42 119.70 . .
C41 C42 H42 119.70 . .
C42 C43 C44 120.6(11) . .
C42 C43 H43 119.70 . .
C44 C43 H43 119.70 . .
C45 C44 C43 118.9(11) . .
C45 C44 H44 120.50 . .
C43 C44 H44 120.50 . .
C44 C45 C46 121.0(12) . .
C44 C45 H45 119.50 . .
C46 C45 H45 119.50 . .
C41 C46 C45 120.7(10) . .
C41 C46 H46 119.70 . .
C45 C46 H46 119.70 . .
N62 C63 C64 108.6(8) . .
N62 C63 C66 122.7(10) . .
C64 C63 C66 128.7(9) . .
C63 C64 C65 105.6(8) . .
C63 C64 H64 127.20 . .
C65 C64 H64 127.20 . .
N61 C65 C64 109.8(8) . .
N61 C65 C67 120.4(8) . .
C64 C65 C67 129.8(8) . .
C63 C66 H66A 109.50 . .
C63 C66 H66B 109.50 . .
H66A C66 H66B 109.50 . .
C63 C66 H66C 109.50 . .
H66A C66 H66C 109.50 . .
H66B C66 H66C 109.50 . .
C65 C67 H67A 109.50 . .
C65 C67 H67B 109.50 . .
H67A C67 H67B 109.50 . .
C65 C67 H67C 109.50 . .
H67A C67 H67C 109.50 . .
H67B C67 H67C 109.50 . .
N72 C73 C74 108.9(8) . .
N72 C73 C76 122.7(9) . .
C74 C73 C76 128.4(9) . .
C73 C74 C75 105.7(8) . .
C73 C74 H74 127.20 . .
C75 C74 H74 127.20 . .
N71 C75 C74 110.0(8) . .
N71 C75 C77 125.2(8) . .
C74 C75 C77 124.8(8) . .
C73 C76 H76A 109.50 . .
C73 C76 H76B 109.50 . .
H76A C76 H76B 109.50 . .
C73 C76 H76C 109.50 . .
H76A C76 H76C 109.50 . .
H76B C76 H76C 109.50 . .
C75 C77 H77A 109.50 . .
C75 C77 H77B 109.50 . .
H77A C77 H77B 109.50 . .
C75 C77 H77C 109.50 . .
H77A C77 H77C 109.50 . .
H77B C77 H77C 109.50 . .
N82 C83 C84 108.4(7) . .
N82 C83 C86 122.5(8) . .
C84 C83 C86 129.1(8) . .
C83 C84 C85 105.7(7) . .
C83 C84 H84 127.10 . .
C85 C84 H84 127.10 . .
N81 C85 C84 110.9(7) . .
N81 C85 C87 120.5(7) . .
C84 C85 C87 128.6(8) . .
C83 C86 H86A 109.50 . .
C83 C86 H86B 109.50 . .
H86A C86 H86B 109.50 . .
C83 C86 H86C 109.50 . .
H86A C86 H86C 109.50 . .
H86B C86 H86C 109.50 . .
C85 C87 H87A 109.50 . .
C85 C87 H87B 109.50 . .
H87A C87 H87B 109.50 . .
C85 C87 H87C 109.50 . .
H87A C87 H87C 109.50 . .
H87B C87 H87C 109.50 . .
C33 C343 C35 105.7(8) . .
C33 C343 H343 127.20 . .
C35 C343 H343 127.20 . .
C905 C901 C904 54(2) 2_756 2_756
C905 C901 C902 109(2) 2_756 .
C904 C901 C902 55.0(19) 2_756 .
C903 C902 C904 67(2) . 2_756
C903 C902 C901 126(3) . .
C904 C902 C901 58.9(19) 2_756 .
C902 C903 C905 175(3) . .
C902 C903 C904 121(3) . .
C905 C903 C904 56(2) . .
C902 C903 C904 59(2) . 2_756
C905 C903 C904 118(3) . 2_756
C904 C903 C904 62(2) . 2_756
C905 C904 C902 129(3) . 2_756
C905 C904 C903 60(2) . .
C902 C904 C903 172(3) 2_756 .
C905 C904 C901 62(2) . 2_756
C902 C904 C901 66(2) 2_756 2_756
C903 C904 C901 122(3) . 2_756
C905 C904 C903 175(3) . 2_756
C902 C904 C903 53.7(19) 2_756 2_756
C903 C904 C903 118(2) . 2_756
C901 C904 C903 120(3) 2_756 2_756
C905 C904 C904 120(4) . 2_756
C902 C904 C904 111(4) 2_756 2_756
C903 C904 C904 61(2) . 2_756
C901 C904 C904 176(4) 2_756 2_756
C903 C904 C904 57(2) 2_756 2_756
C904 C905 C903 65(2) . .
C904 C905 C901 63(2) . 2_756
C903 C905 C901 128(3) . 2_756
N22 B1 N32 112.7(7) . .
N22 B1 N12 109.2(7) . .
N32 B1 N12 106.1(7) . .
N22 B1 H1B 111(5) . .
N32 B1 H1B 110(4) . .
N12 B1 H1B 108(5) . .
N72 B2 N62 110.4(7) . .
N72 B2 N82 108.2(7) . .
N62 B2 N82 112.3(8) . .
N72 B2 H2B 106(4) . .
N62 B2 H2B 106(4) . .
N82 B2 H2B 115(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N61 2.483(7) .
U1 N81 2.541(6) .
U1 N21 2.547(7) .
U1 N31 2.577(6) .
U1 N71 2.660(6) .
U1 N12 2.829(6) .
U1 N11 2.844(7) .
U1 Te40 3.2392(6) .
Te40 C41 2.115(9) .
N11 C15 1.334(11) .
N11 N12 1.402(10) .
N12 C13 1.367(11) .
N12 B1 1.575(13) .
N21 C25 1.336(11) .
N21 N22 1.392(9) .
N22 C23 1.356(11) .
N22 B1 1.525(12) .
N31 C35 1.343(10) .
N31 N32 1.388(9) .
N32 C33 1.359(11) .
N32 B1 1.547(12) .
N61 C65 1.359(10) .
N61 N62 1.371(9) .
N62 C63 1.356(11) .
N62 B2 1.538(12) .
N71 C75 1.348(10) .
N71 N72 1.376(9) .
N72 C73 1.352(11) .
N72 B2 1.538(12) .
N81 C85 1.332(10) .
N81 N82 1.384(9) .
N82 C83 1.366(10) .
N82 B2 1.546(12) .
C13 C14 1.363(15) .
C13 C16 1.496(15) .
C14 C15 1.396(15) .
C14 H14 0.9500 .
C15 C17 1.509(14) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C23 C24 1.386(14) .
C23 C26 1.492(13) .
C24 C25 1.393(13) .
C24 H24 0.9500 .
C25 C27 1.496(13) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C33 C343 1.380(13) .
C33 C36 1.495(13) .
C35 C343 1.391(12) .
C35 C37 1.493(12) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C41 C46 1.384(14) .
C41 C42 1.413(13) .
C42 C43 1.372(16) .
C42 H42 0.9500 .
C43 C44 1.40(2) .
C43 H43 0.9500 .
C44 C45 1.374(18) .
C44 H44 0.9500 .
C45 C46 1.388(13) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C63 C64 1.387(14) .
C63 C66 1.490(14) .
C64 C65 1.388(13) .
C64 H64 0.9500 .
C65 C67 1.475(12) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C73 C74 1.361(14) .
C73 C76 1.525(13) .
C74 C75 1.395(12) .
C74 H74 0.9500 .
C75 C77 1.510(13) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C83 C84 1.372(12) .
C83 C86 1.493(12) .
C84 C85 1.378(12) .
C84 H84 0.9500 .
C85 C87 1.499(12) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C343 H343 0.9500 .
C901 C905 1.41(4) 2_756
C901 C904 1.43(3) 2_756
C901 C902 1.52(4) .
C902 C903 1.28(3) .
C902 C904 1.36(4) 2_756
C903 C905 1.35(4) .
C903 C904 1.41(3) .
C903 C904 1.47(3) 2_756
C904 C905 1.29(4) .
C904 C902 1.36(4) 2_756
C904 C901 1.43(3) 2_756
C904 C903 1.47(3) 2_756
C904 C904 1.48(6) 2_756
C905 C901 1.41(4) 2_756
B1 H1B 1.06(8) .
B2 H2B 1.18(7) .
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
N61 U1 Te40 C41 -56.1(3) . .
N81 U1 Te40 C41 24.1(3) . .
N21 U1 Te40 C41 -147.7(3) . .
N31 U1 Te40 C41 106.8(3) . .
N71 U1 Te40 C41 -7.7(4) . .
N12 U1 Te40 C41 161.7(3) . .
N11 U1 Te40 C41 -171.4(3) . .
N61 U1 N11 C15 -88.7(8) . .
N81 U1 N11 C15 15.7(9) . .
N21 U1 N11 C15 -173.6(8) . .
N31 U1 N11 C15 110.5(8) . .
N71 U1 N11 C15 -176.9(7) . .
N12 U1 N11 C15 97.8(9) . .
Te40 U1 N11 C15 -12.1(7) . .
N61 U1 N11 N12 173.6(4) . .
N81 U1 N11 N12 -82.0(5) . .
N21 U1 N11 N12 88.6(4) . .
N31 U1 N11 N12 12.8(4) . .
N71 U1 N11 N12 85.4(5) . .
Te40 U1 N11 N12 -109.9(4) . .
C15 N11 N12 C13 0.9(9) . .
U1 N11 N12 C13 124.4(6) . .
C15 N11 N12 B1 148.0(7) . .
U1 N11 N12 B1 -88.5(6) . .
C15 N11 N12 U1 -123.5(6) . .
N61 U1 N12 C13 -113.7(8) . .
N81 U1 N12 C13 25.8(9) . .
N21 U1 N12 C13 176.9(8) . .
N31 U1 N12 C13 89.8(8) . .
N71 U1 N12 C13 131.7(7) . .
N11 U1 N12 C13 -104.3(9) . .
Te40 U1 N12 C13 -40.0(8) . .
N61 U1 N12 N11 -9.4(6) . .
N81 U1 N12 N11 130.1(4) . .
N21 U1 N12 N11 -78.8(4) . .
N31 U1 N12 N11 -165.9(5) . .
N71 U1 N12 N11 -124.0(4) . .
Te40 U1 N12 N11 64.3(4) . .
N61 U1 N12 B1 109.0(5) . .
N81 U1 N12 B1 -111.4(5) . .
N21 U1 N12 B1 39.6(5) . .
N31 U1 N12 B1 -47.4(5) . .
N71 U1 N12 B1 -5.5(6) . .
N11 U1 N12 B1 118.4(7) . .
Te40 U1 N12 B1 -177.3(5) . .
N61 U1 N21 C25 10.7(9) . .
N81 U1 N21 C25 -66.8(10) . .
N31 U1 N21 C25 -138.7(9) . .
N71 U1 N21 C25 -59.2(9) . .
N12 U1 N21 C25 154.0(9) . .
N11 U1 N21 C25 122.9(9) . .
Te40 U1 N21 C25 98.1(9) . .
N61 U1 N21 N22 -162.2(5) . .
N81 U1 N21 N22 120.3(5) . .
N31 U1 N21 N22 48.4(5) . .
N71 U1 N21 N22 127.9(5) . .
N12 U1 N21 N22 -18.9(5) . .
N11 U1 N21 N22 -50.0(5) . .
Te40 U1 N21 N22 -74.8(5) . .
C25 N21 N22 C23 1.2(9) . .
U1 N21 N22 C23 176.4(5) . .
C25 N21 N22 B1 176.1(8) . .
U1 N21 N22 B1 -8.7(9) . .
N61 U1 N31 C35 48.3(11) . .
N81 U1 N31 C35 -21.6(9) . .
N21 U1 N31 C35 127.8(9) . .
N71 U1 N31 C35 49.7(9) . .
N12 U1 N31 C35 -161.1(10) . .
N11 U1 N31 C35 -167.9(9) . .
Te40 U1 N31 C35 -97.3(9) . .
N61 U1 N31 N32 -121.3(5) . .
N81 U1 N31 N32 168.8(5) . .
N21 U1 N31 N32 -41.8(5) . .
N71 U1 N31 N32 -119.9(5) . .
N12 U1 N31 N32 29.3(5) . .
N11 U1 N31 N32 22.6(5) . .
Te40 U1 N31 N32 93.1(5) . .
C35 N31 N32 C33 -0.6(10) . .
U1 N31 N32 C33 172.4(6) . .
C35 N31 N32 B1 -176.8(8) . .
U1 N31 N32 B1 -3.8(9) . .
N81 U1 N61 C65 -139.4(7) . .
N21 U1 N61 C65 72.7(7) . .
N31 U1 N61 C65 147.7(6) . .
N71 U1 N61 C65 146.3(7) . .
N12 U1 N61 C65 12.1(9) . .
N11 U1 N61 C65 7.3(8) . .
Te40 U1 N61 C65 -61.1(7) . .
N81 U1 N61 N62 25.7(6) . .
N21 U1 N61 N62 -122.2(6) . .
N31 U1 N61 N62 -47.2(8) . .
N71 U1 N61 N62 -48.6(6) . .
N12 U1 N61 N62 177.2(5) . .
N11 U1 N61 N62 172.3(6) . .
Te40 U1 N61 N62 104.0(6) . .
C65 N61 N62 C63 0.6(10) . .
U1 N61 N62 C63 -167.2(6) . .
C65 N61 N62 B2 179.6(8) . .
U1 N61 N62 B2 11.8(10) . .
N61 U1 N71 C75 -143.7(8) . .
N81 U1 N71 C75 131.8(8) . .
N21 U1 N71 C75 -43.9(8) . .
N31 U1 N71 C75 37.1(8) . .
N12 U1 N71 C75 -1.2(9) . .
N11 U1 N71 C75 -40.8(9) . .
Te40 U1 N71 C75 164.6(6) . .
N61 U1 N71 N72 43.2(5) . .
N81 U1 N71 N72 -41.3(5) . .
N21 U1 N71 N72 143.0(6) . .
N31 U1 N71 N72 -136.0(6) . .
N12 U1 N71 N72 -174.3(5) . .
N11 U1 N71 N72 146.1(5) . .
Te40 U1 N71 N72 -8.5(7) . .
C75 N71 N72 C73 -1.3(9) . .
U1 N71 N72 C73 173.6(5) . .
C75 N71 N72 B2 -177.5(8) . .
U1 N71 N72 B2 -2.6(9) . .
N61 U1 N81 C85 148.6(7) . .
N21 U1 N81 C85 -129.5(7) . .
N31 U1 N81 C85 -61.0(7) . .
N71 U1 N81 C85 -137.3(7) . .
N12 U1 N81 C85 -6.6(8) . .
N11 U1 N81 C85 34.4(8) . .
Te40 U1 N81 C85 61.5(6) . .
N61 U1 N81 N82 -26.3(5) . .
N21 U1 N81 N82 55.6(7) . .
N31 U1 N81 N82 124.1(5) . .
N71 U1 N81 N82 47.8(5) . .
N12 U1 N81 N82 178.5(5) . .
N11 U1 N81 N82 -140.4(5) . .
Te40 U1 N81 N82 -113.4(5) . .
C85 N81 N82 C83 -0.1(8) . .
U1 N81 N82 C83 175.9(5) . .
C85 N81 N82 B2 174.0(7) . .
U1 N81 N82 B2 -10.0(9) . .
N11 N12 C13 C14 -1.0(10) . .
B1 N12 C13 C14 -146.7(8) . .
U1 N12 C13 C14 86.2(9) . .
N11 N12 C13 C16 180.0(9) . .
B1 N12 C13 C16 34.2(13) . .
U1 N12 C13 C16 -92.9(11) . .
N12 C13 C14 C15 0.6(11) . .
C16 C13 C14 C15 179.6(11) . .
N12 N11 C15 C14 -0.5(10) . .
U1 N11 C15 C14 -82.6(10) . .
N12 N11 C15 C17 -179.9(8) . .
U1 N11 C15 C17 98.1(9) . .
C13 C14 C15 N11 -0.1(12) . .
C13 C14 C15 C17 179.3(9) . .
N21 N22 C23 C24 -0.4(10) . .
B1 N22 C23 C24 -174.7(8) . .
N21 N22 C23 C26 -177.3(9) . .
B1 N22 C23 C26 8.4(15) . .
N22 C23 C24 C25 -0.5(10) . .
C26 C23 C24 C25 176.2(10) . .
N22 N21 C25 C24 -1.5(10) . .
U1 N21 C25 C24 -174.8(6) . .
N22 N21 C25 C27 -179.8(8) . .
U1 N21 C25 C27 7.0(14) . .
C23 C24 C25 N21 1.3(11) . .
C23 C24 C25 C27 179.4(9) . .
N31 N32 C33 C343 0.7(11) . .
B1 N32 C33 C343 176.4(9) . .
N31 N32 C33 C36 179.9(10) . .
B1 N32 C33 C36 -4.4(17) . .
N32 N31 C35 C343 0.3(10) . .
U1 N31 C35 C343 -169.8(7) . .
N32 N31 C35 C37 177.8(8) . .
U1 N31 C35 C37 7.7(15) . .
U1 Te40 C41 C46 50.6(7) . .
U1 Te40 C41 C42 -130.5(7) . .
C46 C41 C42 C43 0.4(14) . .
Te40 C41 C42 C43 -178.4(8) . .
C41 C42 C43 C44 -0.8(17) . .
C42 C43 C44 C45 1.4(17) . .
C43 C44 C45 C46 -1.6(16) . .
C42 C41 C46 C45 -0.6(13) . .
Te40 C41 C46 C45 178.3(7) . .
C44 C45 C46 C41 1.2(15) . .
N61 N62 C63 C64 -0.3(11) . .
B2 N62 C63 C64 -179.2(9) . .
N61 N62 C63 C66 -178.0(11) . .
B2 N62 C63 C66 3.1(17) . .
N62 C63 C64 C65 0.0(11) . .
C66 C63 C64 C65 177.5(12) . .
N62 N61 C65 C64 -0.6(10) . .
U1 N61 C65 C64 166.5(6) . .
N62 N61 C65 C67 -179.2(8) . .
U1 N61 C65 C67 -12.1(12) . .
C63 C64 C65 N61 0.4(11) . .
C63 C64 C65 C67 178.8(9) . .
N71 N72 C73 C74 0.8(10) . .
B2 N72 C73 C74 176.8(8) . .
N71 N72 C73 C76 -179.7(8) . .
B2 N72 C73 C76 -3.7(14) . .
N72 C73 C74 C75 0.0(10) . .
C76 C73 C74 C75 -179.5(10) . .
N72 N71 C75 C74 1.4(9) . .
U1 N71 C75 C74 -172.3(6) . .
N72 N71 C75 C77 -178.2(8) . .
U1 N71 C75 C77 8.1(13) . .
C73 C74 C75 N71 -0.9(11) . .
C73 C74 C75 C77 178.7(9) . .
N81 N82 C83 C84 1.3(9) . .
B2 N82 C83 C84 -172.2(8) . .
N81 N82 C83 C86 -178.6(8) . .
B2 N82 C83 C86 7.9(14) . .
N82 C83 C84 C85 -2.0(10) . .
C86 C83 C84 C85 177.9(9) . .
N82 N81 C85 C84 -1.2(9) . .
U1 N81 C85 C84 -176.6(5) . .
N82 N81 C85 C87 179.1(7) . .
U1 N81 C85 C87 3.6(11) . .
C83 C84 C85 N81 2.0(10) . .
C83 C84 C85 C87 -178.3(8) . .
N32 C33 C343 C35 -0.5(12) . .
C36 C33 C343 C35 -179.6(12) . .
N31 C35 C343 C33 0.1(12) . .
C37 C35 C343 C33 -177.2(10) . .
C905 C901 C902 C903 -2(4) 2_756 .
C904 C901 C902 C903 -3(3) 2_756 .
C905 C901 C902 C904 2(3) 2_756 2_756
C904 C902 C903 C905 45(37) 2_756 .
C901 C902 C903 C905 48(38) . .
C904 C902 C903 C904 -1(4) 2_756 .
C901 C902 C903 C904 3(5) . .
C901 C902 C903 C904 3(3) . 2_756
C902 C903 C904 C905 176(4) . .
C904 C903 C904 C905 175(4) 2_756 .
C902 C903 C904 C902 4(25) . 2_756
C905 C903 C904 C902 -171(24) . 2_756
C904 C903 C904 C902 4(21) 2_756 2_756
C902 C903 C904 C901 177(3) . 2_756
C905 C903 C904 C901 1(3) . 2_756
C904 C903 C904 C901 176(5) 2_756 2_756
C902 C903 C904 C903 1(4) . 2_756
C905 C903 C904 C903 -175(4) . 2_756
C904 C903 C904 C903 -0.002(3) 2_756 2_756
C902 C903 C904 C904 1(4) . 2_756
C905 C903 C904 C904 -175(4) . 2_756
C902 C904 C905 C903 178(4) 2_756 .
C901 C904 C905 C903 -179(3) 2_756 .
C903 C904 C905 C903 62(41) 2_756 .
C904 C904 C905 C903 5(4) 2_756 .
C902 C904 C905 C901 -2(4) 2_756 2_756
C903 C904 C905 C901 179(3) . 2_756
C903 C904 C905 C901 -119(41) 2_756 2_756
C904 C904 C905 C901 -176(5) 2_756 2_756
C902 C903 C905 C904 -47(37) . .
C904 C903 C905 C904 -5(4) 2_756 .
C902 C903 C905 C901 -48(38) . 2_756
C904 C903 C905 C901 -1(3) . 2_756
C904 C903 C905 C901 -6(5) 2_756 2_756
C23 N22 B1 N32 109.7(10) . .
N21 N22 B1 N32 -64.0(10) . .
C23 N22 B1 N12 -132.6(9) . .
N21 N22 B1 N12 53.6(9) . .
C33 N32 B1 N22 -102.8(11) . .
N31 N32 B1 N22 72.4(10) . .
C33 N32 B1 N12 137.7(10) . .
N31 N32 B1 N12 -47.0(10) . .
C13 N12 B1 N22 161.1(8) . .
N11 N12 B1 N22 18.4(10) . .
U1 N12 B1 N22 -58.9(6) . .
C13 N12 B1 N32 -77.2(9) . .
N11 N12 B1 N32 140.1(7) . .
U1 N12 B1 N32 62.8(6) . .
C73 N72 B2 N62 125.9(9) . .
N71 N72 B2 N62 -58.6(10) . .
C73 N72 B2 N82 -110.8(9) . .
N71 N72 B2 N82 64.7(10) . .
C63 N62 B2 N72 -126.0(9) . .
N61 N62 B2 N72 55.2(10) . .
C63 N62 B2 N82 113.2(10) . .
N61 N62 B2 N82 -65.6(10) . .
C83 N82 B2 N72 114.7(9) . .
N81 N82 B2 N72 -58.0(10) . .
C83 N82 B2 N62 -123.3(9) . .
N81 N82 B2 N62 64.0(9) . .
