#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:40:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179857 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015304.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_7015304
loop_
_publ_author_name
'Redmond, Michael P.'
'Cornet, Stephanie M.'
'Woodall, Sean D.'
'Whittaker, Daniel'
'Collison, David'
'Helliwell, Madeleine'
'Natrajan, Louise S.'
_publ_section_title
;
 Probing the local coordination environment and nuclearity of
 uranyl(VI) complexes in non-aqueous media by emission spectroscopy.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3914
_journal_page_last               3926
_journal_paper_doi               10.1039/c0dt01464h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C96 H80 N4 O12 P8 U2, 3(C H2 Cl2)'
_chemical_formula_sum            'C99 H86 Cl6 N4 O12 P8 U2'
_chemical_formula_weight         2460.24
_chemical_name_common            'Compound 6'
_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                 101.420(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.980(5)
_cell_length_b                   27.412(6)
_cell_length_c                   17.356(4)
_cell_measurement_reflns_used    546
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.68
_cell_measurement_theta_min      2.39
_cell_volume                     10250(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.2237
_diffrn_reflns_av_sigmaI/netI    0.2608
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31354
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    3.497
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     574
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0117P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                3725
_reflns_number_total             7364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01464h.txt
_cod_data_source_block           sw1cc
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7015304
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 0.5000 0.12878(3) 0.2500 0.0181(3) Uani 1 2 d SU . .
U2 U 0.5000 0.38938(4) 0.2500 0.0211(3) Uani 1 2 d SU . .
P1 P 0.4413(3) 0.00941(18) 0.2735(4) 0.0384(14) Uani 1 1 d U . .
P2 P 0.3641(2) 0.20367(18) 0.2761(4) 0.0377(13) Uani 1 1 d U . .
P3 P 0.3706(2) 0.30152(18) 0.2095(4) 0.0411(13) Uani 1 1 d U . .
P4 P 0.5612(2) 0.50839(18) 0.2358(3) 0.0296(12) Uani 1 1 d U . .
O1 O 0.4385(6) 0.0647(4) 0.2718(8) 0.035(3) Uani 1 1 d U . .
O2 O 0.4282(6) 0.1837(4) 0.2719(7) 0.031(2) Uani 1 1 d U . .
O3 O 0.5328(5) 0.1281(4) 0.3535(7) 0.029(3) Uani 1 1 d U . .
O4 O 0.4252(6) 0.3337(4) 0.2477(7) 0.036(3) Uani 1 1 d U . .
O5 O 0.5655(6) 0.4530(4) 0.2528(7) 0.031(3) Uani 1 1 d U . .
O6 O 0.5133(5) 0.3890(4) 0.3557(7) 0.034(3) Uani 1 1 d U . .
N1 N 0.5000 -0.0164(7) 0.2500 0.038(3) Uani 1 2 d SU . .
N2 N 0.3537(6) 0.2575(6) 0.2644(9) 0.048(2) Uani 1 1 d U . .
N3 N 0.5000 0.5358(7) 0.2500 0.031(3) Uani 1 2 d SU . .
C1 C 0.4346(6) -0.0116(5) 0.3704(6) 0.042(3) Uani 1 1 d GU . .
C2 C 0.3986(5) 0.0150(4) 0.4129(8) 0.044(3) Uani 1 1 d GU . .
H2 H 0.3790 0.0434 0.3919 0.053 Uiso 1 1 calc R . .
C3 C 0.3921(5) -0.0009(4) 0.4869(7) 0.048(3) Uani 1 1 d GU . .
H3 H 0.3680 0.0169 0.5153 0.058 Uiso 1 1 calc R . .
C4 C 0.4215(6) -0.0433(5) 0.5184(6) 0.051(4) Uani 1 1 d GU . .
H4 H 0.4171 -0.0540 0.5679 0.061 Uiso 1 1 calc R . .
C5 C 0.4574(5) -0.0700(3) 0.4759(8) 0.048(4) Uani 1 1 d GU . .
H5 H 0.4771 -0.0984 0.4969 0.057 Uiso 1 1 calc R . .
C6 C 0.4640(5) -0.0541(4) 0.4019(8) 0.044(3) Uani 1 1 d GU . .
H6 H 0.4880 -0.0719 0.3735 0.053 Uiso 1 1 calc R . .
C7 C 0.3709(5) -0.0130(5) 0.2082(8) 0.048(4) Uani 1 1 d GU . .
C8 C 0.3608(6) -0.0626(4) 0.1953(8) 0.059(4) Uani 1 1 d GU . .
H8 H 0.3906 -0.0850 0.2187 0.071 Uiso 1 1 calc R . .
C9 C 0.3063(6) -0.0788(3) 0.1473(8) 0.056(4) Uani 1 1 d GU . .
H9 H 0.2995 -0.1120 0.1387 0.067 Uiso 1 1 calc R . .
C10 C 0.2618(5) -0.0453(5) 0.1122(7) 0.050(4) Uani 1 1 d GU . .
H10 H 0.2253 -0.0561 0.0801 0.060 Uiso 1 1 calc R . .
C11 C 0.2719(5) 0.0044(4) 0.1251(7) 0.052(4) Uani 1 1 d GU . .
H11 H 0.2422 0.0268 0.1017 0.063 Uiso 1 1 calc R . .
C12 C 0.3265(6) 0.0205(3) 0.1731(8) 0.051(4) Uani 1 1 d GU . .
H12 H 0.3333 0.0537 0.1817 0.061 Uiso 1 1 calc R . .
C13 C 0.3544(8) 0.1890(6) 0.3743(6) 0.081(4) Uani 1 1 d GU . .
C14 C 0.3172(7) 0.2192(5) 0.4099(9) 0.098(4) Uani 1 1 d GU . .
H14 H 0.2950 0.2444 0.3815 0.118 Uiso 1 1 calc R . .
C15 C 0.3131(7) 0.2115(5) 0.4879(9) 0.106(5) Uani 1 1 d GU . .
H15 H 0.2882 0.2317 0.5117 0.127 Uiso 1 1 calc R . .
C16 C 0.3462(8) 0.1737(6) 0.5303(6) 0.098(5) Uani 1 1 d GU . .
H16 H 0.3435 0.1686 0.5825 0.118 Uiso 1 1 calc R . .
C17 C 0.3834(7) 0.1436(5) 0.4947(8) 0.085(4) Uani 1 1 d GU . .
H17 H 0.4056 0.1183 0.5231 0.102 Uiso 1 1 calc R . .
C18 C 0.3875(7) 0.1512(5) 0.4167(9) 0.076(4) Uani 1 1 d GU . .
H18 H 0.4124 0.1311 0.3929 0.092 Uiso 1 1 calc R . .
C19 C 0.3089(6) 0.1716(4) 0.2060(8) 0.063(4) Uani 1 1 d GU . .
C20 C 0.2528(7) 0.1572(5) 0.2243(7) 0.076(4) Uani 1 1 d GU . .
H20 H 0.2451 0.1627 0.2744 0.091 Uiso 1 1 calc R . .
C21 C 0.2081(5) 0.1346(5) 0.1678(10) 0.088(5) Uani 1 1 d GU . .
H21 H 0.1706 0.1249 0.1800 0.105 Uiso 1 1 calc R . .
C22 C 0.2195(6) 0.1263(4) 0.0929(9) 0.083(5) Uani 1 1 d GU . .
H22 H 0.1896 0.1112 0.0550 0.100 Uiso 1 1 calc R . .
C23 C 0.2756(7) 0.1407(5) 0.0746(7) 0.073(4) Uani 1 1 d GU . .
H23 H 0.2833 0.1352 0.0245 0.088 Uiso 1 1 calc R . .
C24 C 0.3203(5) 0.1633(5) 0.1312(9) 0.064(4) Uani 1 1 d GU . .
H24 H 0.3578 0.1730 0.1189 0.077 Uiso 1 1 calc R . .
C25 C 0.3897(6) 0.2773(4) 0.1189(6) 0.047(3) Uani 1 1 d GU . .
C26 C 0.4481(5) 0.2574(4) 0.1208(6) 0.048(3) Uani 1 1 d GU . .
H26 H 0.4780 0.2586 0.1669 0.057 Uiso 1 1 calc R . .
C27 C 0.4618(4) 0.2356(4) 0.0539(8) 0.051(3) Uani 1 1 d GU . .
H27 H 0.5009 0.2223 0.0552 0.062 Uiso 1 1 calc R . .
C28 C 0.4170(6) 0.2338(4) -0.0149(6) 0.058(4) Uani 1 1 d GU . .
H28 H 0.4262 0.2193 -0.0597 0.070 Uiso 1 1 calc R . .
C29 C 0.3586(5) 0.2538(5) -0.0169(6) 0.061(4) Uani 1 1 d GU . .
H29 H 0.3286 0.2526 -0.0629 0.073 Uiso 1 1 calc R . .
C30 C 0.3449(4) 0.2755(4) 0.0500(8) 0.055(4) Uani 1 1 d GU . .
H30 H 0.3058 0.2889 0.0487 0.067 Uiso 1 1 calc R . .
C31 C 0.3037(5) 0.3401(5) 0.1812(8) 0.068(4) Uani 1 1 d GU . .
C32 C 0.2453(7) 0.3255(4) 0.1915(8) 0.072(4) Uani 1 1 d GU . .
H32 H 0.2405 0.2957 0.2151 0.087 Uiso 1 1 calc R . .
C33 C 0.1942(5) 0.3554(5) 0.1665(9) 0.082(5) Uani 1 1 d GU . .
H33 H 0.1551 0.3456 0.1734 0.098 Uiso 1 1 calc R . .
C34 C 0.2014(6) 0.4000(5) 0.1312(9) 0.088(5) Uani 1 1 d GU . .
H34 H 0.1672 0.4200 0.1145 0.105 Uiso 1 1 calc R . .
C35 C 0.2598(7) 0.4146(4) 0.1209(8) 0.084(5) Uani 1 1 d GU . .
H35 H 0.2646 0.4444 0.0972 0.101 Uiso 1 1 calc R . .
C36 C 0.3110(5) 0.3847(5) 0.1459(9) 0.078(4) Uani 1 1 d GU . .
H36 H 0.3500 0.3945 0.1389 0.093 Uiso 1 1 calc R . .
C37 C 0.5687(5) 0.5180(5) 0.1359(5) 0.034(3) Uani 1 1 d GU . .
C38 C 0.5887(6) 0.4799(3) 0.0943(7) 0.040(3) Uani 1 1 d GU . .
H38 H 0.5973 0.4495 0.1179 0.048 Uiso 1 1 calc R . .
C39 C 0.5960(5) 0.4871(4) 0.0174(7) 0.043(3) Uani 1 1 d GU . .
H39 H 0.6094 0.4616 -0.0105 0.051 Uiso 1 1 calc R . .
C40 C 0.5833(5) 0.5325(5) -0.0180(5) 0.039(3) Uani 1 1 d GU . .
H40 H 0.5881 0.5374 -0.0694 0.047 Uiso 1 1 calc R . .
C41 C 0.5633(5) 0.5706(3) 0.0237(7) 0.036(3) Uani 1 1 d GU . .
H41 H 0.5547 0.6010 0.0000 0.043 Uiso 1 1 calc R . .
C42 C 0.5560(5) 0.5633(4) 0.1006(7) 0.032(3) Uani 1 1 d GU . .
H42 H 0.5426 0.5888 0.1284 0.039 Uiso 1 1 calc R . .
C43 C 0.6271(5) 0.5383(5) 0.2945(7) 0.045(3) Uani 1 1 d GU . .
C44 C 0.6204(5) 0.5782(5) 0.3416(8) 0.049(4) Uani 1 1 d GU . .
H44 H 0.5811 0.5904 0.3425 0.059 Uiso 1 1 calc R . .
C45 C 0.6725(6) 0.5999(4) 0.3872(7) 0.055(4) Uani 1 1 d GU . .
H45 H 0.6680 0.6266 0.4187 0.066 Uiso 1 1 calc R . .
C46 C 0.7313(5) 0.5816(5) 0.3859(7) 0.056(4) Uani 1 1 d GU . .
H46 H 0.7661 0.5961 0.4164 0.067 Uiso 1 1 calc R . .
C47 C 0.7380(5) 0.5417(5) 0.3388(8) 0.056(4) Uani 1 1 d GU . .
H47 H 0.7773 0.5295 0.3379 0.067 Uiso 1 1 calc R . .
C48 C 0.6859(6) 0.5201(4) 0.2931(7) 0.050(4) Uani 1 1 d GU . .
H48 H 0.6904 0.4934 0.2617 0.060 Uiso 1 1 calc R . .
Cl1 Cl 0.3435(3) 0.3527(2) 0.4119(4) 0.0715(19) Uani 1 1 d DU . .
Cl2 Cl 0.4407(4) 0.3175(3) 0.5385(4) 0.103(3) Uani 1 1 d DU . .
C1S C 0.4140(11) 0.3245(9) 0.4363(12) 0.087(9) Uani 1 1 d DU . .
H1S1 H 0.4442 0.3433 0.4151 0.105 Uiso 1 1 calc R . .
H1S2 H 0.4111 0.2926 0.4118 0.105 Uiso 1 1 calc R . .
Cl3 Cl 0.3793(8) 0.7537(7) 0.2354(10) 0.159(5) Uani 0.279(11) 1 d PDU A 1
Cl4 Cl 0.4640(14) 0.6803(10) 0.259(2) 0.136(11) Uani 0.279(11) 1 d PDU . 1
C2S C 0.449(3) 0.738(3) 0.216(8) 0.159(9) Uiso 0.279(11) 1 d PDU A 1
H2S1 H 0.4809 0.7610 0.2385 0.190 Uiso 0.279(11) 1 calc PR A 1
H2S2 H 0.4473 0.7360 0.1595 0.190 Uiso 0.279(11) 1 calc PR A 1
Cl3B Cl 0.3793(8) 0.7537(7) 0.2354(10) 0.159(5) Uani 0.221(11) 1 d PDU A 2
Cl5 Cl 0.4641(17) 0.8303(13) 0.233(3) 0.157(13) Uani 0.221(11) 1 d PDU . 2
C3S C 0.449(4) 0.768(2) 0.214(11) 0.160(9) Uiso 0.221(11) 1 d PDU A 2
H3S1 H 0.4489 0.7611 0.1591 0.192 Uiso 0.221(11) 1 calc PR A 2
H3S2 H 0.4815 0.7487 0.2459 0.192 Uiso 0.221(11) 1 calc PR A 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'
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'
Cl Cl 0.1484 0.1585 '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
O3 U1 O3 178.9(7) . 2_655 ?
O3 U1 O2 91.1(5) . 2_655 ?
O3 U1 O2 89.6(5) 2_655 2_655 ?
O3 U1 O2 89.6(5) . . ?
O3 U1 O2 91.1(5) 2_655 . ?
O2 U1 O2 96.8(5) 2_655 . ?
O3 U1 O1 91.4(5) . 2_655 ?
O3 U1 O1 87.7(5) 2_655 2_655 ?
O2 U1 O1 91.6(4) 2_655 2_655 ?
O2 U1 O1 171.5(4) . 2_655 ?
O3 U1 O1 87.7(5) . . ?
O3 U1 O1 91.4(5) 2_655 . ?
O2 U1 O1 171.5(4) 2_655 . ?
O2 U1 O1 91.6(4) . . ?
O1 U1 O1 80.0(6) 2_655 . ?
O6 U2 O6 179.3(7) . 2_655 ?
O6 U2 O4 89.1(5) . . ?
O6 U2 O4 90.4(5) 2_655 . ?
O6 U2 O4 90.4(5) . 2_655 ?
O6 U2 O4 89.1(5) 2_655 2_655 ?
O4 U2 O4 94.0(6) . 2_655 ?
O6 U2 O5 90.5(5) . . ?
O6 U2 O5 90.1(5) 2_655 . ?
O4 U2 O5 172.4(4) . . ?
O4 U2 O5 93.6(4) 2_655 . ?
O6 U2 O5 90.1(5) . 2_655 ?
O6 U2 O5 90.5(5) 2_655 2_655 ?
O4 U2 O5 93.6(4) . 2_655 ?
O4 U2 O5 172.4(4) 2_655 2_655 ?
O5 U2 O5 78.8(6) . 2_655 ?
O1 P1 N1 118.0(8) . . ?
O1 P1 C1 109.0(7) . . ?
N1 P1 C1 108.4(6) . . ?
O1 P1 C7 107.2(7) . . ?
N1 P1 C7 108.6(6) . . ?
C1 P1 C7 104.7(7) . . ?
N2 P2 O2 117.7(7) . . ?
N2 P2 C19 109.2(7) . . ?
O2 P2 C19 107.6(7) . . ?
N2 P2 C13 107.6(9) . . ?
O2 P2 C13 104.4(8) . . ?
C19 P2 C13 110.1(7) . . ?
O4 P3 N2 115.1(7) . . ?
O4 P3 C31 107.9(7) . . ?
N2 P3 C31 109.1(8) . . ?
O4 P3 C25 106.7(7) . . ?
N2 P3 C25 110.7(7) . . ?
C31 P3 C25 107.0(7) . . ?
O5 P4 N3 117.0(8) . . ?
O5 P4 C37 108.3(7) . . ?
N3 P4 C37 108.7(5) . . ?
O5 P4 C43 109.1(7) . . ?
N3 P4 C43 107.9(7) . . ?
C37 P4 C43 105.2(6) . . ?
P1 O1 U1 138.2(7) . . ?
P2 O2 U1 157.8(7) . . ?
P3 O4 U2 155.7(8) . . ?
P4 O5 U2 137.7(7) . . ?
P1 N1 P1 127.4(12) 2_655 . ?
P2 N2 P3 139.6(11) . . ?
P4 N3 P4 124.1(13) 2_655 . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 119.0(8) . . ?
C6 C1 P1 121.0(8) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P1 121.1(8) . . ?
C12 C7 P1 118.9(8) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P2 118.5(10) . . ?
C18 C13 P2 121.2(10) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 P2 120.2(10) . . ?
C24 C19 P2 119.7(10) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 P3 119.3(8) . . ?
C30 C25 P3 120.5(8) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P3 121.4(9) . . ?
C36 C31 P3 118.6(9) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 P4 119.4(7) . . ?
C42 C37 P4 120.5(7) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 P4 121.7(8) . . ?
C48 C43 P4 118.3(8) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
Cl1 C1S Cl2 113.8(12) . . ?
Cl1 C1S H1S1 108.8 . . ?
Cl2 C1S H1S1 108.8 . . ?
Cl1 C1S H1S2 108.8 . . ?
Cl2 C1S H1S2 108.8 . . ?
H1S1 C1S H1S2 107.7 . . ?
Cl4 Cl4 C2S 91.0(18) 2_655 . ?
Cl3 C2S Cl4 104(2) . . ?
Cl3 C2S H2S1 110.9 . . ?
Cl4 C2S H2S1 110.9 . . ?
Cl3 C2S H2S2 110.9 . . ?
Cl4 C2S H2S2 110.9 . . ?
H2S1 C2S H2S2 109.0 . . ?
Cl5 Cl5 C3S 102(4) 2_655 . ?
Cl5 C3S H3S1 109.8 . . ?
Cl5 C3S H3S2 109.8 . . ?
H3S1 C3S H3S2 108.3 . . ?
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 O3 1.799(11) . ?
U1 O3 1.799(11) 2_655 ?
U1 O2 2.267(11) 2_655 ?
U1 O2 2.267(11) . ?
U1 O1 2.294(11) 2_655 ?
U1 O1 2.294(11) . ?
U2 O6 1.800(11) . ?
U2 O6 1.800(11) 2_655 ?
U2 O4 2.237(12) . ?
U2 O4 2.237(12) 2_655 ?
U2 O5 2.256(11) . ?
U2 O5 2.256(11) 2_655 ?
P1 O1 1.516(11) . ?
P1 N1 1.594(9) . ?
P1 C1 1.811(11) . ?
P1 C7 1.833(11) . ?
P2 N2 1.502(16) . ?
P2 O2 1.526(12) . ?
P2 C19 1.772(11) . ?
P2 C13 1.805(11) . ?
P3 O4 1.532(12) . ?
P3 N2 1.625(15) . ?
P3 C31 1.799(10) . ?
P3 C25 1.831(11) . ?
P4 O5 1.547(12) . ?
P4 N3 1.601(10) . ?
P4 C37 1.794(10) . ?
P4 C43 1.797(10) . ?
N1 P1 1.593(9) 2_655 ?
N3 P4 1.601(10) 2_655 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
Cl1 C1S 1.71(2) . ?
Cl2 C1S 1.77(2) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
Cl3 C2S 1.69(3) . ?
Cl4 Cl4 1.68(6) 2_655 ?
Cl4 C2S 1.75(3) . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
Cl5 Cl5 1.57(7) 2_655 ?
Cl5 C3S 1.75(3) . ?
C3S H3S1 0.9700 . ?
C3S H3S2 0.9700 . ?
