#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307533.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_4307533
loop_
_publ_author_name
'L. Jonas L Häller'
'Nikolas Kaltsoyannis'
'Mark J. Sarsfield'
'Iain May'
'Stéphanie M. Cornet'
'Michael P. Redmond'
'Madeleine Helliwell'
_publ_section_title
;
A Structural and Theoretical Investigation of Equatorial cis and trans
Uranyl Phosphinimine and Uranyl Phosphine Oxide Complexes
UO2Cl2(Cy3PNH)2 and UO2Cl2(Cy3PO)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4868
_journal_page_last               4875
_journal_paper_doi               10.1021/ic062031m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C36 H68 Cl8 O4 P2 U'
_chemical_formula_weight         1148.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.301(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   43.387(7)
_cell_length_b                   8.8391(14)
_cell_length_c                   25.714(4)
_cell_measurement_reflns_used    3065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.35
_cell_volume                     9556(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1036
_diffrn_reflns_av_sigmaI/netI    0.1598
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37011
_diffrn_reflns_theta_full        26.59
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.932
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.190342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5740
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.536
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         9824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0516
_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)+(0.0326P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                4925
_reflns_number_total             9824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062031m-file005.cif
_cod_data_source_block           mjs238m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4307533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.124067(7) 0.20069(4) 0.374984(16) 0.03576(11) Uani 1 1 d . . .
Cl1 Cl 0.11948(5) 0.4038(2) 0.44941(10) 0.0474(6) Uani 1 1 d . . .
Cl2 Cl 0.12868(5) -0.0037(2) 0.30038(11) 0.0499(7) Uani 1 1 d . . .
P1 P 0.17397(5) 0.4702(2) 0.31524(11) 0.0461(7) Uani 1 1 d . . .
P2 P 0.07583(6) -0.0714(2) 0.43728(11) 0.0459(7) Uani 1 1 d . . .
O1 O 0.16093(11) 0.1389(5) 0.4168(2) 0.0397(16) Uani 1 1 d . . .
O2 O 0.08740(13) 0.2610(5) 0.3332(3) 0.0504(19) Uani 1 1 d . . .
O3 O 0.14993(12) 0.3724(5) 0.3350(2) 0.0406(16) Uani 1 1 d . . .
O4 O 0.09834(13) 0.0283(6) 0.4156(2) 0.0483(17) Uani 1 1 d . . .
C1 C 0.1996(2) 0.3493(9) 0.2873(5) 0.061(3) Uani 1 1 d . . .
H1 H 0.2146 0.4145 0.2749 0.074 Uiso 1 1 calc R . .
C2 C 0.1811(3) 0.2590(8) 0.2394(5) 0.059(3) Uani 1 1 d . . .
H2A H 0.1700 0.3282 0.2118 0.070 Uiso 1 1 calc R . .
H2B H 0.1653 0.1974 0.2503 0.070 Uiso 1 1 calc R . .
C3 C 0.2031(2) 0.1557(9) 0.2160(5) 0.076(4) Uani 1 1 d . . .
H3A H 0.1905 0.0982 0.1861 0.092 Uiso 1 1 calc R . .
H3B H 0.2182 0.2168 0.2030 0.092 Uiso 1 1 calc R . .
C4 C 0.2210(3) 0.0475(12) 0.2597(6) 0.102(6) Uani 1 1 d . . .
H4A H 0.2059 -0.0178 0.2711 0.122 Uiso 1 1 calc R . .
H4B H 0.2352 -0.0158 0.2454 0.122 Uiso 1 1 calc R . .
C5 C 0.2398(3) 0.1362(12) 0.3071(6) 0.095(5) Uani 1 1 d . . .
H5A H 0.2560 0.1948 0.2959 0.114 Uiso 1 1 calc R . .
H5B H 0.2506 0.0662 0.3347 0.114 Uiso 1 1 calc R . .
C6 C 0.2192(2) 0.2424(8) 0.3306(5) 0.064(4) Uani 1 1 d . . .
H6A H 0.2326 0.3021 0.3590 0.076 Uiso 1 1 calc R . .
H6B H 0.2049 0.1834 0.3461 0.076 Uiso 1 1 calc R . .
C7 C 0.1522(2) 0.6010(9) 0.2643(4) 0.051(3) Uani 1 1 d . . .
H7 H 0.1472 0.6885 0.2840 0.061 Uiso 1 1 calc R . .
C8 C 0.1202(2) 0.5375(9) 0.2331(4) 0.052(3) Uani 1 1 d . . .
H8A H 0.1085 0.5005 0.2580 0.063 Uiso 1 1 calc R . .
H8B H 0.1237 0.4533 0.2110 0.063 Uiso 1 1 calc R . .
C9 C 0.1009(2) 0.6608(9) 0.1973(4) 0.061(3) Uani 1 1 d . . .
H9A H 0.0813 0.6174 0.1759 0.073 Uiso 1 1 calc R . .
H9B H 0.0953 0.7393 0.2197 0.073 Uiso 1 1 calc R . .
C10 C 0.1197(3) 0.7305(10) 0.1602(5) 0.072(4) Uani 1 1 d . . .
H10A H 0.1224 0.6552 0.1343 0.087 Uiso 1 1 calc R . .
H10B H 0.1076 0.8138 0.1406 0.087 Uiso 1 1 calc R . .
C11 C 0.1522(3) 0.7880(11) 0.1908(5) 0.078(4) Uani 1 1 d . . .
H11A H 0.1495 0.8731 0.2130 0.093 Uiso 1 1 calc R . .
H11B H 0.1639 0.8229 0.1654 0.093 Uiso 1 1 calc R . .
C12 C 0.1712(2) 0.6638(8) 0.2260(4) 0.048(3) Uani 1 1 d . . .
H12A H 0.1912 0.7046 0.2465 0.058 Uiso 1 1 calc R . .
H12B H 0.1757 0.5829 0.2035 0.058 Uiso 1 1 calc R . .
C13 C 0.19813(18) 0.5759(9) 0.3715(4) 0.044(3) Uani 1 1 d . . .
H13 H 0.2080 0.5017 0.3988 0.053 Uiso 1 1 calc R . .
C14 C 0.2253(2) 0.6665(10) 0.3574(5) 0.069(4) Uani 1 1 d . . .
H14A H 0.2388 0.5984 0.3433 0.083 Uiso 1 1 calc R . .
H14B H 0.2165 0.7403 0.3298 0.083 Uiso 1 1 calc R . .
C15 C 0.2449(2) 0.7459(10) 0.4057(5) 0.082(5) Uani 1 1 d . . .
H15A H 0.2612 0.8054 0.3954 0.098 Uiso 1 1 calc R . .
H15B H 0.2553 0.6716 0.4319 0.098 Uiso 1 1 calc R . .
C16 C 0.2243(2) 0.8504(9) 0.4313(5) 0.069(4) Uani 1 1 d . . .
H16A H 0.2374 0.8957 0.4636 0.083 Uiso 1 1 calc R . .
H16B H 0.2155 0.9311 0.4065 0.083 Uiso 1 1 calc R . .
C17 C 0.1970(2) 0.7607(8) 0.4452(4) 0.054(3) Uani 1 1 d . . .
H17A H 0.2059 0.6874 0.4730 0.065 Uiso 1 1 calc R . .
H17B H 0.1836 0.8294 0.4592 0.065 Uiso 1 1 calc R . .
C18 C 0.17726(18) 0.6797(9) 0.3971(4) 0.053(3) Uani 1 1 d . . .
H18A H 0.1665 0.7532 0.3708 0.063 Uiso 1 1 calc R . .
H18B H 0.1612 0.6194 0.4078 0.063 Uiso 1 1 calc R . .
C19 C 0.0499(2) 0.0457(9) 0.4664(4) 0.055(3) Uani 1 1 d . . .
H19 H 0.0359 -0.0216 0.4802 0.066 Uiso 1 1 calc R . .
C20 C 0.0694(2) 0.1405(9) 0.5140(4) 0.059(3) Uani 1 1 d . . .
H20A H 0.0816 0.0734 0.5412 0.071 Uiso 1 1 calc R . .
H20B H 0.0842 0.2051 0.5015 0.071 Uiso 1 1 calc R . .
C21 C 0.0476(3) 0.2373(10) 0.5382(5) 0.072(4) Uani 1 1 d . . .
H21A H 0.0343 0.1720 0.5539 0.087 Uiso 1 1 calc R . .
H21B H 0.0603 0.2990 0.5667 0.087 Uiso 1 1 calc R . .
C22 C 0.0267(3) 0.3384(12) 0.4973(6) 0.098(5) Uani 1 1 d . . .
H22A H 0.0397 0.4121 0.4847 0.118 Uiso 1 1 calc R . .
H22B H 0.0122 0.3928 0.5139 0.118 Uiso 1 1 calc R . .
C23 C 0.0076(3) 0.2464(10) 0.4497(5) 0.078(4) Uani 1 1 d . . .
H23A H -0.0073 0.1814 0.4618 0.094 Uiso 1 1 calc R . .
H23B H -0.0046 0.3147 0.4229 0.094 Uiso 1 1 calc R . .
C24 C 0.0291(2) 0.1497(9) 0.4245(4) 0.059(3) Uani 1 1 d . . .
H24A H 0.0425 0.2149 0.4091 0.071 Uiso 1 1 calc R . .
H24B H 0.0161 0.0892 0.3959 0.071 Uiso 1 1 calc R . .
C25 C 0.09876(19) -0.1997(10) 0.4880(4) 0.051(3) Uani 1 1 d . . .
H25 H 0.1035 -0.2889 0.4688 0.061 Uiso 1 1 calc R . .
C26 C 0.1311(2) -0.1313(10) 0.5175(4) 0.063(3) Uani 1 1 d . . .
H26A H 0.1423 -0.0958 0.4916 0.076 Uiso 1 1 calc R . .
H26B H 0.1277 -0.0458 0.5391 0.076 Uiso 1 1 calc R . .
C27 C 0.1509(3) -0.2518(10) 0.5535(5) 0.076(4) Uani 1 1 d . . .
H27A H 0.1551 -0.3347 0.5316 0.091 Uiso 1 1 calc R . .
H27B H 0.1711 -0.2086 0.5723 0.091 Uiso 1 1 calc R . .
C28 C 0.1338(3) -0.3115(11) 0.5940(4) 0.073(3) Uani 1 1 d . . .
H28A H 0.1316 -0.2306 0.6183 0.088 Uiso 1 1 calc R . .
H28B H 0.1464 -0.3910 0.6150 0.088 Uiso 1 1 calc R . .
C29 C 0.1004(2) -0.3746(10) 0.5664(4) 0.065(3) Uani 1 1 d . . .
H29A H 0.1027 -0.4636 0.5456 0.078 Uiso 1 1 calc R . .
H29B H 0.0896 -0.4048 0.5936 0.078 Uiso 1 1 calc R . .
C30 C 0.0808(2) -0.2587(9) 0.5304(4) 0.053(3) Uani 1 1 d . . .
H30A H 0.0765 -0.1745 0.5517 0.064 Uiso 1 1 calc R . .
H30B H 0.0606 -0.3030 0.5118 0.064 Uiso 1 1 calc R . .
C31 C 0.05152(18) -0.1810(9) 0.3824(4) 0.045(2) Uani 1 1 d . . .
H31 H 0.0397 -0.1079 0.3563 0.054 Uiso 1 1 calc R . .
C32 C 0.07183(19) -0.2756(9) 0.3530(4) 0.047(3) Uani 1 1 d . . .
H32A H 0.0858 -0.2090 0.3393 0.056 Uiso 1 1 calc R . .
H32B H 0.0850 -0.3456 0.3780 0.056 Uiso 1 1 calc R . .
C33 C 0.05118(19) -0.3623(9) 0.3072(4) 0.053(3) Uani 1 1 d . . .
H33A H 0.0646 -0.4243 0.2907 0.063 Uiso 1 1 calc R . .
H33B H 0.0398 -0.2915 0.2805 0.063 Uiso 1 1 calc R . .
C34 C 0.02752(19) -0.4622(9) 0.3247(4) 0.051(3) Uani 1 1 d . . .
H34A H 0.0387 -0.5392 0.3491 0.061 Uiso 1 1 calc R . .
H34B H 0.0142 -0.5124 0.2937 0.061 Uiso 1 1 calc R . .
C35 C 0.0066(2) -0.3674(11) 0.3530(4) 0.064(3) Uani 1 1 d . . .
H35A H -0.0061 -0.2973 0.3275 0.077 Uiso 1 1 calc R . .
H35B H -0.0077 -0.4338 0.3658 0.077 Uiso 1 1 calc R . .
C36 C 0.0265(2) -0.2811(10) 0.3992(4) 0.051(3) Uani 1 1 d . . .
H36A H 0.0372 -0.3517 0.4266 0.062 Uiso 1 1 calc R . .
H36B H 0.0127 -0.2177 0.4146 0.062 Uiso 1 1 calc R . .
C1S C 0.9403(2) 0.1296(9) 0.2868(4) 0.060(3) Uani 1 1 d . . .
C2S C 0.1896(3) 0.7428(9) 0.0318(4) 0.063(3) Uani 1 1 d . . .
Cl1S Cl 0.97999(11) 0.0824(5) 0.2662(2) 0.0560(15) Uiso 0.498(3) 1 d P . 1
Cl3S Cl 0.94655(11) 0.0054(5) 0.3466(2) 0.0511(15) Uiso 0.498(3) 1 d P . 1
Cl5S Cl 0.94954(11) 0.3169(5) 0.3139(2) 0.0446(13) Uiso 0.498(3) 1 d P . 1
Cl2S Cl 0.95869(11) -0.0286(5) 0.2904(2) 0.0514(15) Uiso 0.502(3) 1 d P . 2
Cl4S Cl 0.91467(12) 0.1388(5) 0.3344(2) 0.0649(17) Uiso 0.502(3) 1 d P . 2
Cl6S Cl 0.95977(10) 0.2975(5) 0.28899(19) 0.0430(12) Uiso 0.502(3) 1 d P . 2
Cl7S Cl 0.20829(10) 0.9236(5) 0.0433(2) 0.0374(13) Uiso 0.478(4) 1 d P A 3
Cl9S Cl 0.20979(11) 0.6039(6) 0.0230(2) 0.0499(15) Uiso 0.478(4) 1 d P A 3
Cl11 Cl 0.16517(13) 0.7248(6) 0.0780(2) 0.0658(18) Uiso 0.478(4) 1 d P A 3
Cl8S Cl 0.22732(11) 0.6903(5) 0.01015(18) 0.0547(14) Uiso 0.522(4) 1 d P . 4
Cl10 Cl 0.19313(10) 0.5814(5) 0.08499(19) 0.0527(15) Uiso 0.522(4) 1 d P A 4
Cl12 Cl 0.20026(10) 0.9019(5) 0.07211(19) 0.0395(12) Uiso 0.522(4) 1 d P A 4
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 '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
O2 U1 O1 179.6(3) . . ?
O2 U1 O3 89.7(2) . . ?
O1 U1 O3 90.4(2) . . ?
O2 U1 O4 90.6(2) . . ?
O1 U1 O4 89.3(2) . . ?
O3 U1 O4 179.7(2) . . ?
O2 U1 Cl1 91.02(19) . . ?
O1 U1 Cl1 89.34(18) . . ?
O3 U1 Cl1 90.45(15) . . ?
O4 U1 Cl1 89.39(14) . . ?
O2 U1 Cl2 89.0(2) . . ?
O1 U1 Cl2 90.60(18) . . ?
O3 U1 Cl2 89.64(14) . . ?
O4 U1 Cl2 90.51(14) . . ?
Cl1 U1 Cl2 179.89(7) . . ?
O3 P1 C1 109.4(3) . . ?
O3 P1 C13 109.4(4) . . ?
C1 P1 C13 109.1(5) . . ?
O3 P1 C7 108.7(3) . . ?
C1 P1 C7 110.4(4) . . ?
C13 P1 C7 109.8(4) . . ?
O4 P2 C31 109.1(4) . . ?
O4 P2 C19 109.8(3) . . ?
C31 P2 C19 108.8(4) . . ?
O4 P2 C25 109.6(4) . . ?
C31 P2 C25 109.4(4) . . ?
C19 P2 C25 110.0(5) . . ?
P1 O3 U1 167.3(3) . . ?
P2 O4 U1 169.7(4) . . ?
C2 C1 C6 110.4(7) . . ?
C2 C1 P1 112.2(7) . . ?
C6 C1 P1 111.0(7) . . ?
C1 C2 C3 111.9(9) . . ?
C4 C3 C2 109.4(8) . . ?
C5 C4 C3 110.1(9) . . ?
C4 C5 C6 112.7(10) . . ?
C5 C6 C1 111.4(9) . . ?
C8 C7 C12 110.9(8) . . ?
C8 C7 P1 112.7(6) . . ?
C12 C7 P1 115.3(6) . . ?
C7 C8 C9 110.2(7) . . ?
C10 C9 C8 111.2(7) . . ?
C11 C10 C9 112.5(10) . . ?
C10 C11 C12 111.1(8) . . ?
C11 C12 C7 110.2(7) . . ?
C14 C13 C18 110.8(7) . . ?
C14 C13 P1 113.8(7) . . ?
C18 C13 P1 111.1(6) . . ?
C15 C14 C13 111.1(9) . . ?
C14 C15 C16 111.5(8) . . ?
C17 C16 C15 110.5(7) . . ?
C18 C17 C16 111.6(9) . . ?
C17 C18 C13 111.0(7) . . ?
C24 C19 C20 110.0(7) . . ?
C24 C19 P2 111.8(7) . . ?
C20 C19 P2 111.2(6) . . ?
C21 C20 C19 110.8(8) . . ?
C22 C21 C20 112.3(9) . . ?
C21 C22 C23 110.9(9) . . ?
C24 C23 C22 111.8(10) . . ?
C23 C24 C19 110.8(8) . . ?
C26 C25 C30 109.5(8) . . ?
C26 C25 P2 112.1(6) . . ?
C30 C25 P2 115.1(6) . . ?
C27 C26 C25 109.4(7) . . ?
C28 C27 C26 111.2(9) . . ?
C27 C28 C29 111.9(9) . . ?
C30 C29 C28 111.1(8) . . ?
C29 C30 C25 110.6(8) . . ?
C32 C31 C36 110.7(7) . . ?
C32 C31 P2 112.2(6) . . ?
C36 C31 P2 113.7(6) . . ?
C33 C32 C31 111.0(7) . . ?
C32 C33 C34 112.6(8) . . ?
C33 C34 C35 110.3(7) . . ?
C36 C35 C34 111.2(7) . . ?
C35 C36 C31 112.3(8) . . ?
Cl2S C1S Cl6S 121.6(7) . . ?
Cl2S C1S Cl5S 136.1(7) . . ?
Cl6S C1S Cl5S 28.9(2) . . ?
Cl2S C1S Cl4S 111.9(5) . . ?
Cl6S C1S Cl4S 108.3(5) . . ?
Cl5S C1S Cl4S 79.4(4) . . ?
Cl2S C1S Cl3S 57.7(4) . . ?
Cl6S C1S Cl3S 121.3(6) . . ?
Cl5S C1S Cl3S 104.5(5) . . ?
Cl4S C1S Cl3S 57.7(3) . . ?
Cl2S C1S Cl1S 51.3(3) . . ?
Cl6S C1S Cl1S 74.6(4) . . ?
Cl5S C1S Cl1S 100.0(5) . . ?
Cl4S C1S Cl1S 153.9(7) . . ?
Cl3S C1S Cl1S 98.1(5) . . ?
Cl9S C2S Cl12 130.4(8) . . ?
Cl9S C2S Cl7S 118.8(6) . . ?
Cl12 C2S Cl7S 30.0(2) . . ?
Cl9S C2S Cl11 118.3(6) . . ?
Cl12 C2S Cl11 77.8(4) . . ?
Cl7S C2S Cl11 106.9(5) . . ?
Cl9S C2S Cl8S 38.1(3) . . ?
Cl12 C2S Cl8S 104.5(5) . . ?
Cl7S C2S Cl8S 83.1(4) . . ?
Cl11 C2S Cl8S 149.8(7) . . ?
Cl9S C2S Cl10 64.9(4) . . ?
Cl12 C2S Cl10 102.1(6) . . ?
Cl7S C2S Cl10 125.7(7) . . ?
Cl11 C2S Cl10 55.0(3) . . ?
Cl8S C2S Cl10 95.9(5) . . ?
C1S Cl1S Cl1S 165.9(4) . 2_755 ?
C2S Cl8S Cl8S 139.7(4) . 7_565 ?
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 O2 1.768(6) . ?
U1 O1 1.778(5) . ?
U1 O3 2.278(5) . ?
U1 O4 2.288(5) . ?
U1 Cl1 2.667(2) . ?
U1 Cl2 2.679(2) . ?
P1 O3 1.535(5) . ?
P1 C1 1.813(8) . ?
P1 C13 1.820(9) . ?
P1 C7 1.825(9) . ?
P2 O4 1.520(5) . ?
P2 C31 1.818(9) . ?
P2 C19 1.819(8) . ?
P2 C25 1.826(9) . ?
C1 C2 1.520(13) . ?
C1 C6 1.543(12) . ?
C2 C3 1.545(10) . ?
C3 C4 1.532(14) . ?
C4 C5 1.509(16) . ?
C5 C6 1.523(12) . ?
C7 C8 1.528(12) . ?
C7 C12 1.534(10) . ?
C8 C9 1.536(11) . ?
C9 C10 1.530(12) . ?
C10 C11 1.523(14) . ?
C11 C12 1.527(12) . ?
C13 C14 1.541(10) . ?
C13 C18 1.545(10) . ?
C14 C15 1.494(15) . ?
C15 C16 1.540(13) . ?
C16 C17 1.538(11) . ?
C17 C18 1.502(12) . ?
C19 C24 1.531(12) . ?
C19 C20 1.550(12) . ?
C20 C21 1.519(11) . ?
C21 C22 1.501(15) . ?
C22 C23 1.531(16) . ?
C23 C24 1.522(11) . ?
C25 C26 1.543(12) . ?
C25 C30 1.576(11) . ?
C26 C27 1.529(13) . ?
C27 C28 1.514(13) . ?
C28 C29 1.550(13) . ?
C29 C30 1.498(12) . ?
C31 C32 1.542(10) . ?
C31 C36 1.543(10) . ?
C32 C33 1.501(11) . ?
C33 C34 1.504(10) . ?
C34 C35 1.542(12) . ?
C35 C36 1.492(12) . ?
C1S Cl2S 1.600(10) . ?
C1S Cl6S 1.701(9) . ?
C1S Cl5S 1.802(9) . ?
C1S Cl4S 1.850(9) . ?
C1S Cl3S 1.853(10) . ?
C1S Cl1S 1.966(10) . ?
C2S Cl9S 1.557(10) . ?
C2S Cl12 1.740(9) . ?
C2S Cl7S 1.783(9) . ?
C2S Cl11 1.785(10) . ?
C2S Cl8S 1.911(10) . ?
C2S Cl10 1.956(11) . ?
Cl1S Cl1S 2.103(9) 2_755 ?
Cl8S Cl8S 2.402(9) 7_565 ?
