#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:17:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179718 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002099.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_7002099
loop_
_publ_author_name
'Gardner, Benedict M.'
'McMaster, Jonathan'
'Liddle, Stephen T.'
_publ_section_title
;
 Synthesis and structure of a bis-N-heterocyclic carbene complex of
 uranium tetrachloride exhibiting short Cl⋯Ccarbene contacts
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6924
_journal_paper_doi               10.1039/b906000f
_journal_year                    2009
_chemical_formula_moiety         'C54 H72 Cl4 N4 U, C4 H8 O'
_chemical_formula_sum            'C58 H80 Cl4 N4 O U'
_chemical_formula_weight         1229.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   47.5395(12)
_cell_length_b                   47.5395(12)
_cell_length_c                   13.8960(7)
_cell_measurement_reflns_used    6677
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.55
_cell_measurement_theta_min      2.27
_cell_volume                     27197.5(17)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction
'Bruker SAINT; Bruker SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            52807
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.901
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'Pale green'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             11232
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.852
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         7869
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0517P)²+279.0135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                6782
_reflns_number_total             7869
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b906000f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7002099
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.711394(6) 0.147933(6) 0.005736(18) 0.02673(11) Uani 1 1 d . . .
Cl1 Cl 0.75314(5) 0.16057(5) 0.14042(13) 0.0437(5) Uani 1 1 d . . .
Cl2 Cl 0.67155(4) 0.09363(4) 0.08822(13) 0.0399(5) Uani 1 1 d . . .
Cl3 Cl 0.66712(5) 0.14547(5) -0.10614(13) 0.0430(5) Uani 1 1 d . . .
Cl4 Cl 0.75535(5) 0.19160(5) -0.10162(14) 0.0457(5) Uani 1 1 d . . .
C1 C 0.72149(16) 0.10594(16) -0.0955(5) 0.0289(16) Uani 1 1 d . . .
N1 N 0.74277(12) 0.09562(13) -0.0772(4) 0.0251(13) Uani 1 1 d . . .
N2 N 0.70337(13) 0.08677(13) -0.1695(4) 0.0278(13) Uani 1 1 d . . .
C2 C 0.73770(17) 0.07004(16) -0.1375(5) 0.0311(17) Uani 1 1 d . . .
H2A H 0.7493 0.0586 -0.1371 0.037 Uiso 1 1 calc R . .
C3 C 0.71341(17) 0.06493(17) -0.1955(5) 0.0327(17) Uani 1 1 d . . .
H3A H 0.7045 0.0493 -0.2456 0.039 Uiso 1 1 calc R . .
C4 C 0.76842(16) 0.10786(17) -0.0053(5) 0.0316(17) Uani 1 1 d . . .
C5 C 0.76200(18) 0.09082(18) 0.0819(5) 0.0353(18) Uani 1 1 d . . .
C6 C 0.7881(2) 0.1015(2) 0.1458(6) 0.050(2) Uani 1 1 d . . .
H6A H 0.7849 0.0906 0.2055 0.061 Uiso 1 1 calc R . .
C7 C 0.8180(2) 0.1271(2) 0.1246(8) 0.061(3) Uani 1 1 d . . .
H7A H 0.8354 0.1339 0.1693 0.074 Uiso 1 1 calc R . .
C8 C 0.8231(2) 0.1431(2) 0.0388(7) 0.056(2) Uani 1 1 d . . .
H8A H 0.8441 0.1607 0.0247 0.067 Uiso 1 1 calc R . .
C9 C 0.79848(18) 0.13459(17) -0.0282(6) 0.0385(19) Uani 1 1 d . . .
C10 C 0.7294(2) 0.06214(19) 0.1053(5) 0.047(2) Uani 1 1 d . . .
H10A H 0.7131 0.0624 0.0604 0.056 Uiso 1 1 calc R . .
C11 C 0.7296(2) 0.0302(2) 0.0888(7) 0.059(2) Uani 1 1 d . . .
H11A H 0.7354 0.0291 0.0218 0.089 Uiso 1 1 calc R . .
H11B H 0.7080 0.0118 0.1025 0.089 Uiso 1 1 calc R . .
H11C H 0.7455 0.0294 0.1317 0.089 Uiso 1 1 calc R . .
C12 C 0.7183(3) 0.0629(3) 0.2090(6) 0.079(3) Uani 1 1 d . . .
H12A H 0.7186 0.0834 0.2199 0.119 Uiso 1 1 calc R . .
H12B H 0.7330 0.0611 0.2546 0.119 Uiso 1 1 calc R . .
H12C H 0.6962 0.0447 0.2184 0.119 Uiso 1 1 calc R . .
C13 C 0.8045(2) 0.15256(19) -0.1233(6) 0.053(2) Uani 1 1 d . . .
H13A H 0.7832 0.1493 -0.1466 0.064 Uiso 1 1 calc R . .
C14 C 0.8173(2) 0.1380(2) -0.1997(7) 0.076(3) Uani 1 1 d . . .
H14A H 0.8013 0.1149 -0.2090 0.114 Uiso 1 1 calc R . .
H14B H 0.8379 0.1402 -0.1777 0.114 Uiso 1 1 calc R . .
H14C H 0.8208 0.1496 -0.2607 0.114 Uiso 1 1 calc R . .
C15 C 0.8278(2) 0.1895(2) -0.1132(9) 0.087(4) Uani 1 1 d . . .
H15A H 0.8197 0.1981 -0.0631 0.130 Uiso 1 1 calc R . .
H15B H 0.8289 0.2002 -0.1746 0.130 Uiso 1 1 calc R . .
H15C H 0.8495 0.1936 -0.0956 0.130 Uiso 1 1 calc R . .
C16 C 0.67834(17) 0.08850(16) -0.2245(5) 0.0299(17) Uani 1 1 d . . .
C17 C 0.68842(18) 0.11140(16) -0.3004(5) 0.0342(18) Uani 1 1 d . . .
C18 C 0.6639(2) 0.11049(18) -0.3576(5) 0.0401(19) Uani 1 1 d . . .
H18A H 0.6695 0.1256 -0.4089 0.048 Uiso 1 1 calc R . .
C19 C 0.6320(2) 0.08838(18) -0.3415(5) 0.044(2) Uani 1 1 d . . .
H19A H 0.6158 0.0878 -0.3832 0.052 Uiso 1 1 calc R . .
C20 C 0.62283(18) 0.06702(18) -0.2661(5) 0.0388(19) Uani 1 1 d . . .
H20A H 0.6004 0.0524 -0.2546 0.047 Uiso 1 1 calc R . .
C21 C 0.64605(17) 0.06652(17) -0.2060(5) 0.0312(17) Uani 1 1 d . . .
C22 C 0.72389(18) 0.13616(17) -0.3174(5) 0.0399(19) Uani 1 1 d . . .
H22A H 0.7354 0.1400 -0.2543 0.048 Uiso 1 1 calc R . .
C23 C 0.7292(2) 0.16867(18) -0.3527(6) 0.052(2) Uani 1 1 d . . .
H23A H 0.7184 0.1765 -0.3091 0.079 Uiso 1 1 calc R . .
H23B H 0.7201 0.1661 -0.4175 0.079 Uiso 1 1 calc R . .
H23C H 0.7525 0.1844 -0.3544 0.079 Uiso 1 1 calc R . .
C24 C 0.7396(2) 0.1230(2) -0.3875(6) 0.062(3) Uani 1 1 d . . .
H24A H 0.7390 0.1038 -0.3595 0.092 Uiso 1 1 calc R . .
H24B H 0.7622 0.1398 -0.3992 0.092 Uiso 1 1 calc R . .
H24C H 0.7276 0.1171 -0.4484 0.092 Uiso 1 1 calc R . .
C25 C 0.63545(17) 0.04234(17) -0.1238(5) 0.0356(18) Uani 1 1 d . . .
H25A H 0.6544 0.0498 -0.0792 0.043 Uiso 1 1 calc R . .
C26 C 0.6269(2) 0.00859(18) -0.1604(6) 0.054(2) Uani 1 1 d . . .
H26A H 0.6211 -0.0064 -0.1058 0.081 Uiso 1 1 calc R . .
H26B H 0.6456 0.0099 -0.1941 0.081 Uiso 1 1 calc R . .
H26C H 0.6084 0.0006 -0.2047 0.081 Uiso 1 1 calc R . .
C27 C 0.60762(17) 0.04074(18) -0.0662(6) 0.0411(19) Uani 1 1 d . . .
H27A H 0.6129 0.0627 -0.0476 0.062 Uiso 1 1 calc R . .
H27B H 0.6041 0.0276 -0.0083 0.062 Uiso 1 1 calc R . .
H27C H 0.5879 0.0308 -0.1055 0.062 Uiso 1 1 calc R . .
C28 C 0.69462(16) 0.18703(17) 0.0981(5) 0.0276(16) Uani 1 1 d . . .
N3 N 0.70671(12) 0.21941(13) 0.0893(4) 0.0248(13) Uani 1 1 d . . .
N4 N 0.66869(12) 0.17750(12) 0.1577(4) 0.0222(12) Uani 1 1 d . . .
C29 C 0.68892(16) 0.22974(16) 0.1420(5) 0.0321(17) Uani 1 1 d . . .
H29A H 0.6928 0.2513 0.1471 0.038 Uiso 1 1 calc R . .
C30 C 0.66515(16) 0.20333(16) 0.1843(5) 0.0282(16) Uani 1 1 d . . .
H30A H 0.6488 0.2026 0.2252 0.034 Uiso 1 1 calc R . .
C31 C 0.73633(16) 0.24238(15) 0.0416(5) 0.0271(16) Uani 1 1 d . . .
C32 C 0.76518(17) 0.25556(17) 0.0943(5) 0.0352(18) Uani 1 1 d . . .
C33 C 0.79296(18) 0.27896(19) 0.0494(7) 0.050(2) Uani 1 1 d . . .
H33A H 0.8129 0.2886 0.0839 0.060 Uiso 1 1 calc R . .
C34 C 0.7929(2) 0.2888(2) -0.0435(7) 0.055(2) Uani 1 1 d . . .
H34A H 0.8125 0.3045 -0.0732 0.067 Uiso 1 1 calc R . .
C35 C 0.7636(2) 0.27530(18) -0.0935(6) 0.050(2) Uani 1 1 d . . .
H35A H 0.7634 0.2825 -0.1571 0.060 Uiso 1 1 calc R . .
C36 C 0.73500(17) 0.25183(17) -0.0529(5) 0.0336(17) Uani 1 1 d . . .
C37 C 0.7663(2) 0.24513(19) 0.1960(6) 0.051(2) Uani 1 1 d . . .
H37A H 0.7468 0.2233 0.2064 0.062 Uiso 1 1 calc R . .
C38 C 0.7651(3) 0.2688(2) 0.2689(6) 0.078(3) Uani 1 1 d . . .
H38A H 0.7450 0.2694 0.2599 0.117 Uiso 1 1 calc R . .
H38B H 0.7838 0.2905 0.2589 0.117 Uiso 1 1 calc R . .
H38C H 0.7657 0.2614 0.3344 0.117 Uiso 1 1 calc R . .
C39 C 0.7964(2) 0.2423(2) 0.2145(8) 0.087(4) Uani 1 1 d . . .
H39A H 0.7987 0.2295 0.1631 0.130 Uiso 1 1 calc R . .
H39B H 0.7942 0.2316 0.2765 0.130 Uiso 1 1 calc R . .
H39C H 0.8156 0.2640 0.2158 0.130 Uiso 1 1 calc R . .
C40 C 0.70278(19) 0.23743(19) -0.1068(5) 0.043(2) Uani 1 1 d . . .
H40A H 0.6876 0.2158 -0.0775 0.052 Uiso 1 1 calc R . .
C41 C 0.6876(2) 0.2586(2) -0.0971(7) 0.062(3) Uani 1 1 d . . .
H41A H 0.6847 0.2616 -0.0288 0.094 Uiso 1 1 calc R . .
H41B H 0.6664 0.2481 -0.1293 0.094 Uiso 1 1 calc R . .
H41C H 0.7017 0.2797 -0.1270 0.094 Uiso 1 1 calc R . .
C42 C 0.7068(3) 0.2320(2) -0.2133(6) 0.066(3) Uani 1 1 d . . .
H42A H 0.7184 0.2198 -0.2191 0.098 Uiso 1 1 calc R . .
H42B H 0.7193 0.2530 -0.2457 0.098 Uiso 1 1 calc R . .
H42C H 0.6854 0.2196 -0.2434 0.098 Uiso 1 1 calc R . .
C43 C 0.64768(16) 0.14509(15) 0.1928(5) 0.0271(16) Uani 1 1 d . . .
C44 C 0.61696(15) 0.12669(16) 0.1530(5) 0.0300(17) Uani 1 1 d . . .
C45 C 0.59666(18) 0.09628(17) 0.1929(6) 0.0401(19) Uani 1 1 d . . .
H45A H 0.5757 0.0829 0.1661 0.048 Uiso 1 1 calc R . .
C46 C 0.60640(19) 0.08510(17) 0.2709(6) 0.042(2) Uani 1 1 d . . .
H46A H 0.5921 0.0643 0.2975 0.050 Uiso 1 1 calc R . .
C47 C 0.63695(19) 0.10429(17) 0.3098(5) 0.0386(19) Uani 1 1 d . . .
H47A H 0.6434 0.0964 0.3632 0.046 Uiso 1 1 calc R . .
C48 C 0.65851(17) 0.13476(17) 0.2732(5) 0.0304(17) Uani 1 1 d . . .
C49 C 0.60514(16) 0.13862(16) 0.0695(5) 0.0325(17) Uani 1 1 d . . .
H49A H 0.6246 0.1575 0.0398 0.039 Uiso 1 1 calc R . .
C50 C 0.58298(19) 0.15088(19) 0.1082(6) 0.045(2) Uani 1 1 d . . .
H50A H 0.5953 0.1691 0.1523 0.068 Uiso 1 1 calc R . .
H50B H 0.5646 0.1333 0.1426 0.068 Uiso 1 1 calc R . .
H50C H 0.5748 0.1581 0.0544 0.068 Uiso 1 1 calc R . .
C51 C 0.58776(18) 0.11308(19) -0.0099(6) 0.046(2) Uani 1 1 d . . .
H51A H 0.6027 0.1064 -0.0363 0.068 Uiso 1 1 calc R . .
H51B H 0.5809 0.1224 -0.0613 0.068 Uiso 1 1 calc R . .
H51C H 0.5687 0.0941 0.0174 0.068 Uiso 1 1 calc R . .
C52 C 0.69205(18) 0.15571(18) 0.3163(5) 0.0379(18) Uani 1 1 d . . .
H52A H 0.7070 0.1693 0.2635 0.045 Uiso 1 1 calc R . .
C53 C 0.6915(2) 0.17857(19) 0.3926(6) 0.050(2) Uani 1 1 d . . .
H53A H 0.6845 0.1928 0.3631 0.074 Uiso 1 1 calc R . .
H53B H 0.7133 0.1918 0.4199 0.074 Uiso 1 1 calc R . .
H53C H 0.6762 0.1658 0.4439 0.074 Uiso 1 1 calc R . .
C54 C 0.7056(2) 0.1355(2) 0.3596(6) 0.052(2) Uani 1 1 d . . .
H54A H 0.7064 0.1212 0.3100 0.078 Uiso 1 1 calc R . .
H54B H 0.6916 0.1223 0.4125 0.078 Uiso 1 1 calc R . .
H54C H 0.7276 0.1500 0.3841 0.078 Uiso 1 1 calc R . .
O1 O 0.7160(2) 0.30965(17) 0.1514(6) 0.116(2) Uani 1 1 d DU . .
C55 C 0.7174(3) 0.3316(2) 0.2217(9) 0.133(3) Uani 1 1 d DU . .
H55A H 0.7172 0.3230 0.2866 0.160 Uiso 1 1 calc R . .
H55B H 0.6981 0.3343 0.2158 0.160 Uiso 1 1 calc R . .
C56 C 0.7478(3) 0.3641(3) 0.2089(10) 0.148(3) Uani 1 1 d DU . .
H56A H 0.7425 0.3814 0.1950 0.178 Uiso 1 1 calc R . .
H56B H 0.7616 0.3702 0.2672 0.178 Uiso 1 1 calc R . .
C57 C 0.7644(3) 0.3588(3) 0.1243(10) 0.147(3) Uani 1 1 d DU . .
H57A H 0.7684 0.3749 0.0733 0.176 Uiso 1 1 calc R . .
H57B H 0.7855 0.3614 0.1445 0.176 Uiso 1 1 calc R . .
C58 C 0.7427(3) 0.3249(2) 0.0869(9) 0.127(3) Uani 1 1 d DU . .
H58A H 0.7349 0.3257 0.0213 0.152 Uiso 1 1 calc R . .
H58B H 0.7546 0.3128 0.0842 0.152 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Cl4 U1 Cl1 90.74(6) . . ?
Cl4 U1 Cl3 90.13(7) . . ?
Cl1 U1 Cl3 165.75(6) . . ?
Cl4 U1 Cl2 164.02(6) . . ?
Cl1 U1 Cl2 90.30(6) . . ?
Cl3 U1 Cl2 92.76(6) . . ?
Cl4 U1 C1 85.43(14) . . ?
Cl1 U1 C1 98.72(14) . . ?
Cl3 U1 C1 95.52(14) . . ?
Cl2 U1 C1 78.65(14) . . ?
Cl4 U1 C28 96.99(15) . . ?
Cl1 U1 C28 87.25(13) . . ?
Cl3 U1 C28 78.53(13) . . ?
Cl2 U1 C28 98.98(15) . . ?
C1 U1 C28 173.55(19) . . ?
N1 C1 N2 103.8(6) . . ?
N1 C1 U1 128.2(4) . . ?
N2 C1 U1 127.5(4) . . ?
C1 N1 C2 111.7(5) . . ?
C1 N1 C4 127.9(5) . . ?
C2 N1 C4 120.4(5) . . ?
C1 N2 C3 111.0(6) . . ?
C1 N2 C16 128.6(5) . . ?
C3 N2 C16 120.2(5) . . ?
C3 C2 N1 106.2(6) . . ?
C2 C3 N2 107.3(6) . . ?
C9 C4 C5 123.5(7) . . ?
C9 C4 N1 118.7(6) . . ?
C5 C4 N1 117.7(6) . . ?
C6 C5 C4 116.2(7) . . ?
C6 C5 C10 121.1(7) . . ?
C4 C5 C10 122.7(6) . . ?
C7 C6 C5 121.8(8) . . ?
C6 C7 C8 119.9(8) . . ?
C7 C8 C9 122.3(8) . . ?
C8 C9 C4 116.3(7) . . ?
C8 C9 C13 121.6(8) . . ?
C4 C9 C13 122.0(7) . . ?
C5 C10 C11 110.6(6) . . ?
C5 C10 C12 113.1(8) . . ?
C11 C10 C12 109.5(7) . . ?
C9 C13 C15 112.7(8) . . ?
C9 C13 C14 110.5(6) . . ?
C15 C13 C14 110.6(7) . . ?
C21 C16 C17 122.7(6) . . ?
C21 C16 N2 119.5(6) . . ?
C17 C16 N2 117.6(6) . . ?
C18 C17 C16 116.4(7) . . ?
C18 C17 C22 121.5(6) . . ?
C16 C17 C22 122.1(6) . . ?
C19 C18 C17 121.4(7) . . ?
C18 C19 C20 121.0(7) . . ?
C19 C20 C21 120.7(7) . . ?
C16 C21 C20 117.8(6) . . ?
C16 C21 C25 122.3(6) . . ?
C20 C21 C25 119.9(7) . . ?
C17 C22 C23 113.3(7) . . ?
C17 C22 C24 111.2(6) . . ?
C23 C22 C24 110.0(6) . . ?
C27 C25 C21 112.7(6) . . ?
C27 C25 C26 110.8(6) . . ?
C21 C25 C26 110.9(6) . . ?
N3 C28 N4 103.5(5) . . ?
N3 C28 U1 129.7(4) . . ?
N4 C28 U1 126.4(4) . . ?
C28 N3 C29 111.7(5) . . ?
C28 N3 C31 127.0(5) . . ?
C29 N3 C31 121.0(5) . . ?
C28 N4 C30 111.2(5) . . ?
C28 N4 C43 126.2(5) . . ?
C30 N4 C43 122.5(5) . . ?
C30 C29 N3 106.3(6) . . ?
C29 C30 N4 107.4(6) . . ?
C32 C31 C36 122.6(6) . . ?
C32 C31 N3 117.9(6) . . ?
C36 C31 N3 119.4(6) . . ?
C33 C32 C31 117.0(7) . . ?
C33 C32 C37 120.8(7) . . ?
C31 C32 C37 122.2(6) . . ?
C34 C33 C32 122.3(8) . . ?
C33 C34 C35 119.0(7) . . ?
C36 C35 C34 121.6(8) . . ?
C35 C36 C31 117.3(7) . . ?
C35 C36 C40 121.8(7) . . ?
C31 C36 C40 120.9(6) . . ?
C32 C37 C39 112.1(8) . . ?
C32 C37 C38 110.9(7) . . ?
C39 C37 C38 109.5(8) . . ?
C41 C40 C36 111.4(6) . . ?
C41 C40 C42 110.0(7) . . ?
C36 C40 C42 111.6(7) . . ?
C44 C43 C48 123.1(6) . . ?
C44 C43 N4 119.2(6) . . ?
C48 C43 N4 117.4(6) . . ?
C43 C44 C45 117.5(7) . . ?
C43 C44 C49 122.6(6) . . ?
C45 C44 C49 120.0(6) . . ?
C46 C45 C44 121.3(7) . . ?
C47 C46 C45 119.7(7) . . ?
C46 C47 C48 122.1(7) . . ?
C47 C48 C43 116.4(7) . . ?
C47 C48 C52 121.8(6) . . ?
C43 C48 C52 121.9(6) . . ?
C44 C49 C50 109.1(6) . . ?
C44 C49 C51 114.0(6) . . ?
C50 C49 C51 110.5(6) . . ?
C48 C52 C54 112.3(6) . . ?
C48 C52 C53 110.7(6) . . ?
C54 C52 C53 109.7(6) . . ?
C55 O1 C58 111.1(8) . . ?
O1 C55 C56 110.1(8) . . ?
C57 C56 C55 103.5(9) . . ?
C58 C57 C56 108.2(9) . . ?
O1 C58 C57 106.8(8) . . ?
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 Cl4 2.5621(19) . ?
U1 Cl1 2.5711(18) . ?
U1 Cl3 2.5717(18) . ?
U1 Cl2 2.5838(18) . ?
U1 C1 2.675(7) . ?
U1 C28 2.687(7) . ?
C1 N1 1.351(8) . ?
C1 N2 1.358(8) . ?
N1 C2 1.395(8) . ?
N1 C4 1.454(8) . ?
N2 C3 1.390(8) . ?
N2 C16 1.450(8) . ?
C2 C3 1.328(9) . ?
C4 C9 1.394(10) . ?
C4 C5 1.403(10) . ?
C5 C6 1.398(10) . ?
C5 C10 1.501(11) . ?
C6 C7 1.366(12) . ?
C7 C8 1.368(13) . ?
C8 C9 1.386(11) . ?
C9 C13 1.521(11) . ?
C10 C11 1.539(11) . ?
C10 C12 1.541(10) . ?
C13 C15 1.543(12) . ?
C13 C14 1.549(12) . ?
C16 C21 1.382(10) . ?
C16 C17 1.416(9) . ?
C17 C18 1.395(10) . ?
C17 C22 1.517(10) . ?
C18 C19 1.365(10) . ?
C19 C20 1.370(10) . ?
C20 C21 1.394(10) . ?
C21 C25 1.518(9) . ?
C22 C23 1.518(10) . ?
C22 C24 1.537(11) . ?
C25 C27 1.515(9) . ?
C25 C26 1.532(10) . ?
C28 N3 1.353(8) . ?
C28 N4 1.360(8) . ?
N3 C29 1.381(8) . ?
N3 C31 1.441(8) . ?
N4 C30 1.371(8) . ?
N4 C43 1.439(8) . ?
C29 C30 1.334(9) . ?
C31 C32 1.396(9) . ?
C31 C36 1.401(9) . ?
C32 C33 1.379(10) . ?
C32 C37 1.508(10) . ?
C33 C34 1.374(12) . ?
C34 C35 1.391(12) . ?
C35 C36 1.376(10) . ?
C36 C40 1.525(10) . ?
C37 C39 1.522(12) . ?
C37 C38 1.535(12) . ?
C40 C41 1.509(11) . ?
C40 C42 1.531(11) . ?
C43 C44 1.388(9) . ?
C43 C48 1.417(9) . ?
C44 C45 1.390(10) . ?
C44 C49 1.518(10) . ?
C45 C46 1.384(10) . ?
C46 C47 1.382(11) . ?
C47 C48 1.386(10) . ?
C48 C52 1.518(10) . ?
C49 C50 1.534(10) . ?
C49 C51 1.540(9) . ?
C52 C54 1.523(10) . ?
C52 C53 1.530(10) . ?
O1 C55 1.409(5) . ?
O1 C58 1.419(5) . ?
C55 C56 1.508(5) . ?
C56 C57 1.507(5) . ?
C57 C58 1.504(5) . ?
