#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/79/1507932.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_1507932
loop_
_publ_author_name
'Mills, David P.'
'Moro, Fabrizio'
'McMaster, Jonathan'
'van Slageren, Joris'
'Lewis, William'
'Blake, Alexander J.'
'Liddle, Stephen T.'
_publ_section_title
;
 A delocalized arene-bridged diuranium single-molecule magnet.
;
_journal_issue                   6
_journal_name_full               'Nature chemistry'
_journal_page_first              454
_journal_page_last               460
_journal_paper_doi               10.1038/nchem.1028
_journal_volume                  3
_journal_year                    2011
_chemical_formula_moiety         'C70 H92 Cl4 N4 O2 P4 Si4 U2, C7 H8'
_chemical_formula_sum            'C77 H100 Cl4 N4 O2 P4 Si4 U2'
_chemical_formula_weight         1967.71
_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, 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                91.171(2)
_cell_angle_beta                 94.744(2)
_cell_angle_gamma                101.546(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8234(9)
_cell_length_b                   11.8950(10)
_cell_length_c                   16.7711(14)
_cell_measurement_reflns_used    4815
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.19
_cell_volume                     2106.7(3)
_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 (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18939
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         9530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0398
_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)+(0.0349P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                7857
_reflns_number_total             9530
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nchem.1028-s4.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               1507932
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
U1 U -0.070444(17) -0.114786(16) -0.113116(11) 0.01922(5) Uani 1 1 d .
C1 C -0.2027(4) -0.1888(4) -0.2261(3) 0.0206(9) Uani 1 1 d .
P1 P -0.25775(11) -0.31754(10) -0.19049(7) 0.0206(3) Uani 1 1 d .
C2 C -0.2096(4) -0.4351(4) -0.2416(3) 0.0230(10) Uani 1 1 d .
C3 C -0.1097(5) -0.4814(4) -0.2085(3) 0.0296(11) Uani 1 1 d .
H3A H -0.0687 -0.4534 -0.1576 0.036 Uiso 1 1 calc R
C4 C -0.0698(5) -0.5681(4) -0.2491(3) 0.0346(13) Uani 1 1 d .
H4A H -0.0017 -0.5997 -0.2262 0.042 Uiso 1 1 calc R
C5 C -0.1289(5) -0.6085(5) -0.3229(3) 0.0399(14) Uani 1 1 d .
H5A H -0.1030 -0.6697 -0.3499 0.048 Uiso 1 1 calc R
C6 C -0.2252(5) -0.5610(5) -0.3579(3) 0.0412(14) Uani 1 1 d .
H6A H -0.2637 -0.5873 -0.4097 0.049 Uiso 1 1 calc R
C7 C -0.2652(5) -0.4753(5) -0.3172(3) 0.0339(12) Uani 1 1 d .
H7A H -0.3320 -0.4429 -0.3413 0.041 Uiso 1 1 calc R
C8 C -0.4304(4) -0.3534(4) -0.1988(3) 0.0232(10) Uani 1 1 d .
C9 C -0.5031(5) -0.4631(4) -0.2127(3) 0.0323(12) Uani 1 1 d .
H9A H -0.4628 -0.5258 -0.2211 0.039 Uiso 1 1 calc R
C10 C -0.6345(5) -0.4825(5) -0.2146(3) 0.0409(14) Uani 1 1 d .
H10A H -0.6831 -0.5581 -0.2244 0.049 Uiso 1 1 calc R
C11 C -0.6941(5) -0.3933(5) -0.2023(3) 0.0422(15) Uani 1 1 d .
H11A H -0.7837 -0.4071 -0.2031 0.051 Uiso 1 1 calc R
C12 C -0.6240(5) -0.2831(5) -0.1889(4) 0.0449(15) Uani 1 1 d .
H12A H -0.6650 -0.2208 -0.1808 0.054 Uiso 1 1 calc R
C13 C -0.4934(5) -0.2642(5) -0.1874(3) 0.0351(12) Uani 1 1 d .
H13A H -0.4455 -0.1882 -0.1782 0.042 Uiso 1 1 calc R
N1 N -0.1997(3) -0.2999(3) -0.0973(2) 0.0222(8) Uani 1 1 d .
Si1 Si -0.23739(13) -0.38989(13) -0.01820(8) 0.0285(3) Uani 1 1 d .
C26 C -0.2970(6) -0.5436(5) -0.0505(4) 0.0460(15) Uani 1 1 d .
H26A H -0.3765 -0.5511 -0.0846 0.069 Uiso 1 1 calc R
H26B H -0.3118 -0.5899 -0.0032 0.069 Uiso 1 1 calc R
H26C H -0.2341 -0.5706 -0.0806 0.069 Uiso 1 1 calc R
C27 C -0.3613(5) -0.3387(6) 0.0348(4) 0.0475(16) Uani 1 1 d .
H27A H -0.3268 -0.2618 0.0587 0.071 Uiso 1 1 calc R
H27B H -0.3883 -0.3916 0.0771 0.071 Uiso 1 1 calc R
H27C H -0.4341 -0.3358 -0.0033 0.071 Uiso 1 1 calc R
C28 C -0.0926(5) -0.3900(4) 0.0499(3) 0.0329(12) Uani 1 1 d .
H28A H -0.0704 -0.3179 0.0820 0.049 Uiso 1 1 calc R
H28B H -0.0224 -0.3975 0.0181 0.049 Uiso 1 1 calc R
H28C H -0.1086 -0.4547 0.0855 0.049 Uiso 1 1 calc R
P2 P -0.11716(11) -0.11703(10) -0.29422(7) 0.0206(3) Uani 1 1 d .
C14 C -0.2154(5) -0.0346(4) -0.3524(3) 0.0251(10) Uani 1 1 d .
C15 C -0.3446(5) -0.0596(5) -0.3464(4) 0.0450(15) Uani 1 1 d .
H15A H -0.3791 -0.1210 -0.3143 0.054 Uiso 1 1 calc R
C16 C -0.4253(6) 0.0023(7) -0.3859(4) 0.063(2) Uani 1 1 d .
H16B H -0.5137 -0.0161 -0.3804 0.076 Uiso 1 1 calc R
C17 C -0.3773(6) 0.0888(6) -0.4322(4) 0.0545(18) Uani 1 1 d .
H17A H -0.4322 0.1316 -0.4591 0.065 Uiso 1 1 calc R
C18 C -0.2505(6) 0.1156(5) -0.4408(4) 0.0435(15) Uani 1 1 d .
H18A H -0.2179 0.1766 -0.4738 0.052 Uiso 1 1 calc R
C19 C -0.1685(5) 0.0535(4) -0.4013(3) 0.0352(12) Uani 1 1 d .
H19A H -0.0805 0.0719 -0.4080 0.042 Uiso 1 1 calc R
C20 C -0.0595(5) -0.2059(4) -0.3661(3) 0.0253(10) Uani 1 1 d .
C21 C 0.0309(5) -0.2664(4) -0.3384(3) 0.0343(12) Uani 1 1 d .
H21A H 0.0625 -0.2585 -0.2836 0.041 Uiso 1 1 calc R
C22 C 0.0759(6) -0.3381(5) -0.3894(3) 0.0406(14) Uani 1 1 d .
H22A H 0.1390 -0.3783 -0.3698 0.049 Uiso 1 1 calc R
C23 C 0.0301(6) -0.3515(5) -0.4679(4) 0.0449(15) Uani 1 1 d .
H23A H 0.0616 -0.4007 -0.5029 0.054 Uiso 1 1 calc R
C24 C -0.0611(6) -0.2944(5) -0.4967(3) 0.0452(15) Uani 1 1 d .
H24A H -0.0931 -0.3046 -0.5514 0.054 Uiso 1 1 calc R
C25 C -0.1074(5) -0.2212(4) -0.4461(3) 0.0335(12) Uani 1 1 d .
H25A H -0.1713 -0.1821 -0.4660 0.040 Uiso 1 1 calc R
N2 N 0.0006(3) -0.0367(3) -0.2402(2) 0.0211(8) Uani 1 1 d .
Si2 Si 0.13636(12) 0.05147(11) -0.26846(8) 0.0243(3) Uani 1 1 d .
C29 C 0.1740(5) 0.0208(5) -0.3733(3) 0.0366(13) Uani 1 1 d .
H29A H 0.1028 0.0290 -0.4113 0.055 Uiso 1 1 calc R
H29B H 0.1884 -0.0578 -0.3777 0.055 Uiso 1 1 calc R
H29C H 0.2503 0.0750 -0.3854 0.055 Uiso 1 1 calc R
C30 C 0.1217(5) 0.2047(4) -0.2618(3) 0.0357(13) Uani 1 1 d .
H30A H 0.0454 0.2145 -0.2944 0.054 Uiso 1 1 calc R
H30B H 0.1963 0.2531 -0.2816 0.054 Uiso 1 1 calc R
H30C H 0.1157 0.2270 -0.2059 0.054 Uiso 1 1 calc R
C31 C 0.2800(5) 0.0349(5) -0.2043(3) 0.0396(14) Uani 1 1 d .
H31A H 0.2703 0.0546 -0.1485 0.059 Uiso 1 1 calc R
H31B H 0.3545 0.0861 -0.2220 0.059 Uiso 1 1 calc R
H31C H 0.2908 -0.0448 -0.2087 0.059 Uiso 1 1 calc R
Cl1 Cl 0.12171(11) -0.21801(11) -0.09548(8) 0.0316(3) Uani 1 1 d .
Cl2 Cl 0.08898(11) 0.09662(10) -0.05424(7) 0.0281(3) Uani 1 1 d .
O1 O -0.2187(3) 0.0178(3) -0.1006(2) 0.0358(9) Uani 1 1 d .
C63 C -0.3244(5) 0.0072(5) -0.0511(4) 0.0452(15) Uani 1 1 d .
H63A H -0.2936 0.0182 0.0063 0.054 Uiso 1 1 calc R
H63B H -0.3806 -0.0695 -0.0598 0.054 Uiso 1 1 calc R
C64 C -0.3946(7) 0.1011(7) -0.0773(5) 0.076(2) Uani 1 1 d .
H64A H -0.4867 0.0698 -0.0865 0.091 Uiso 1 1 calc R
H64B H -0.3801 0.1639 -0.0358 0.091 Uiso 1 1 calc R
C65 C -0.3428(7) 0.1439(7) -0.1527(5) 0.071(2) Uani 1 1 d .
H65A H -0.3421 0.2269 -0.1574 0.085 Uiso 1 1 calc R
H65B H -0.3931 0.1015 -0.1999 0.085 Uiso 1 1 calc R
C66 C -0.2111(6) 0.1220(5) -0.1454(4) 0.0505(16) Uani 1 1 d .
H66A H -0.1820 0.1111 -0.1989 0.061 Uiso 1 1 calc R
H66B H -0.1518 0.1869 -0.1164 0.061 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'
Si Si 0.0817 0.0704 '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'
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'
O O 0.0106 0.0060 '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
C1 U1 N1 65.63(14) . .
C1 U1 N2 65.33(14) . .
N1 U1 N2 125.86(12) . .
C1 U1 O1 84.84(14) . .
N1 U1 O1 103.41(12) . .
N2 U1 O1 93.66(12) . .
C1 U1 Cl1 110.43(11) . .
N1 U1 Cl1 85.85(9) . .
N2 U1 Cl1 90.72(9) . .
O1 U1 Cl1 164.53(9) . .
C1 U1 Cl2 137.20(11) . 2
N1 U1 Cl2 81.73(9) . 2
N2 U1 Cl2 152.37(9) . 2
O1 U1 Cl2 76.31(9) . 2
Cl1 U1 Cl2 93.09(4) . 2
C1 U1 Cl2 139.31(11) . .
N1 U1 Cl2 153.50(9) . .
N2 U1 Cl2 80.32(9) . .
O1 U1 Cl2 75.91(9) . .
Cl1 U1 Cl2 90.25(4) . .
Cl2 U1 Cl2 72.31(4) 2 .
P1 C1 P2 145.7(3) . .
P1 C1 U1 96.8(2) . .
P2 C1 U1 97.7(2) . .
N1 P1 C1 101.6(2) . .
N1 P1 C2 112.5(2) . .
C1 P1 C2 114.1(2) . .
N1 P1 C8 111.5(2) . .
C1 P1 C8 112.1(2) . .
C2 P1 C8 105.3(2) . .
C7 C2 C3 118.5(4) . .
C7 C2 P1 120.9(4) . .
C3 C2 P1 120.5(4) . .
C4 C3 C2 120.4(5) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C4 C3 119.9(5) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C4 C5 C6 120.6(5) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C7 C6 C5 119.5(5) . .
C7 C6 H6A 120.3 . .
C5 C6 H6A 120.3 . .
C6 C7 C2 121.2(5) . .
C6 C7 H7A 119.4 . .
C2 C7 H7A 119.4 . .
C9 C8 C13 117.7(5) . .
C9 C8 P1 125.1(4) . .
C13 C8 P1 117.2(4) . .
C8 C9 C10 120.8(5) . .
C8 C9 H9A 119.6 . .
C10 C9 H9A 119.6 . .
C11 C10 C9 120.4(5) . .
C11 C10 H10A 119.8 . .
C9 C10 H10A 119.8 . .
C10 C11 C12 120.0(5) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C13 119.4(5) . .
C11 C12 H12A 120.3 . .
C13 C12 H12A 120.3 . .
C12 C13 C8 121.7(5) . .
C12 C13 H13A 119.1 . .
C8 C13 H13A 119.1 . .
P1 N1 Si1 128.1(2) . .
P1 N1 U1 95.23(17) . .
Si1 N1 U1 136.5(2) . .
N1 Si1 C27 108.3(2) . .
N1 Si1 C28 109.9(2) . .
C27 Si1 C28 111.7(3) . .
N1 Si1 C26 113.6(2) . .
C27 Si1 C26 108.7(3) . .
C28 Si1 C26 104.7(2) . .
Si1 C26 H26A 109.5 . .
Si1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
Si1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Si1 C27 H27A 109.5 . .
Si1 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
Si1 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si1 C28 H28A 109.5 . .
Si1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N2 P2 C1 103.3(2) . .
N2 P2 C20 110.5(2) . .
C1 P2 C20 115.2(2) . .
N2 P2 C14 113.1(2) . .
C1 P2 C14 108.8(2) . .
C20 P2 C14 106.2(2) . .
C15 C14 C19 117.6(5) . .
C15 C14 P2 118.3(4) . .
C19 C14 P2 124.1(4) . .
C14 C15 C16 121.9(6) . .
C14 C15 H15A 119.0 . .
C16 C15 H15A 119.0 . .
C17 C16 C15 119.4(6) . .
C17 C16 H16B 120.3 . .
C15 C16 H16B 120.3 . .
C16 C17 C18 120.8(6) . .
C16 C17 H17A 119.6 . .
C18 C17 H17A 119.6 . .
C17 C18 C19 120.2(5) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C14 C19 C18 120.1(5) . .
C14 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C21 C20 C25 118.8(5) . .
C21 C20 P2 117.9(4) . .
C25 C20 P2 123.2(4) . .
C22 C21 C20 120.8(5) . .
C22 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
C23 C22 C21 120.1(5) . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C24 120.4(5) . .
C22 C23 H23A 119.8 . .
C24 C23 H23A 119.8 . .
C23 C24 C25 120.3(6) . .
C23 C24 H24A 119.9 . .
C25 C24 H24A 119.9 . .
C20 C25 C24 119.6(5) . .
C20 C25 H25A 120.2 . .
C24 C25 H25A 120.2 . .
P2 N2 Si2 130.4(2) . .
P2 N2 U1 93.66(17) . .
Si2 N2 U1 135.1(2) . .
N2 Si2 C31 111.9(2) . .
N2 Si2 C30 110.3(2) . .
C31 Si2 C30 108.5(3) . .
N2 Si2 C29 114.1(2) . .
C31 Si2 C29 104.3(3) . .
C30 Si2 C29 107.4(3) . .
Si2 C29 H29A 109.5 . .
Si2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si2 C30 H30A 109.5 . .
Si2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Si2 C31 H31A 109.5 . .
Si2 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Si2 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
U1 Cl2 U1 107.69(4) 2 .
C66 O1 C63 109.0(4) . .
C66 O1 U1 122.8(3) . .
C63 O1 U1 128.2(3) . .
O1 C63 C64 105.4(5) . .
O1 C63 H63A 110.7 . .
C64 C63 H63A 110.7 . .
O1 C63 H63B 110.7 . .
C64 C63 H63B 110.7 . .
H63A C63 H63B 108.8 . .
C65 C64 C63 106.0(5) . .
C65 C64 H64A 110.5 . .
C63 C64 H64A 110.5 . .
C65 C64 H64B 110.5 . .
C63 C64 H64B 110.5 . .
H64A C64 H64B 108.7 . .
C64 C65 C66 103.8(6) . .
C64 C65 H65A 111.0 . .
C66 C65 H65A 111.0 . .
C64 C65 H65B 111.0 . .
C66 C65 H65B 111.0 . .
H65A C65 H65B 109.0 . .
O1 C66 C65 105.1(5) . .
O1 C66 H66A 110.7 . .
C65 C66 H66A 110.7 . .
O1 C66 H66B 110.7 . .
C65 C66 H66B 110.7 . .
H66A C66 H66B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 C1 2.322(4) .
U1 N1 2.393(4) .
U1 N2 2.462(4) .
U1 O1 2.482(3) .
U1 Cl1 2.6183(12) .
U1 Cl2 2.8373(12) 2
U1 Cl2 2.8558(12) .
C1 P1 1.669(5) .
C1 P2 1.671(5) .
P1 N1 1.629(4) .
P1 C2 1.810(5) .
P1 C8 1.824(5) .
C2 C7 1.390(7) .
C2 C3 1.391(6) .
C3 C4 1.384(7) .
C3 H3A 0.9500 .
C4 C5 1.375(7) .
C4 H4A 0.9500 .
C5 C6 1.379(7) .
C5 H5A 0.9500 .
C6 C7 1.374(7) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.387(7) .
C8 C13 1.389(7) .
C9 C10 1.392(7) .
C9 H9A 0.9500 .
C10 C11 1.368(8) .
C10 H10A 0.9500 .
C11 C12 1.380(8) .
C11 H11A 0.9500 .
C12 C13 1.384(7) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
N1 Si1 1.745(4) .
Si1 C27 1.861(6) .
Si1 C28 1.862(5) .
Si1 C26 1.866(6) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
P2 N2 1.626(4) .
P2 C20 1.816(5) .
P2 C14 1.824(5) .
C14 C15 1.383(7) .
C14 C19 1.386(7) .
C15 C16 1.389(8) .
C15 H15A 0.9500 .
C16 C17 1.347(9) .
C16 H16B 0.9500 .
C17 C18 1.365(9) .
C17 H17A 0.9500 .
C18 C19 1.399(7) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.383(7) .
C20 C25 1.392(7) .
C21 C22 1.379(7) .
C21 H21A 0.9500 .
C22 C23 1.363(8) .
C22 H22A 0.9500 .
C23 C24 1.368(9) .
C23 H23A 0.9500 .
C24 C25 1.394(7) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
N2 Si2 1.733(4) .
Si2 C31 1.862(5) .
Si2 C30 1.862(5) .
Si2 C29 1.882(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
Cl2 U1 2.8373(12) 2
O1 C66 1.453(7) .
O1 C63 1.456(6) .
C63 C64 1.524(9) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.484(10) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.495(8) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
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
N1 U1 C1 P1 -5.80(16) . .
N2 U1 C1 P1 150.5(2) . .
O1 U1 C1 P1 -113.05(19) . .
Cl1 U1 C1 P1 69.51(19) . .
Cl2 U1 C1 P1 -49.6(3) 2 .
Cl2 U1 C1 P1 -174.37(7) . .
N1 U1 C1 P2 -154.6(2) . .
N2 U1 C1 P2 1.71(15) . .
O1 U1 C1 P2 98.15(19) . .
Cl1 U1 C1 P2 -79.29(19) . .
Cl2 U1 C1 P2 161.57(9) 2 .
Cl2 U1 C1 P2 36.8(3) . .
P2 C1 P1 N1 122.3(5) . .
U1 C1 P1 N1 7.9(2) . .
P2 C1 P1 C2 1.0(6) . .
U1 C1 P1 C2 -113.3(2) . .
P2 C1 P1 C8 -118.6(5) . .
U1 C1 P1 C8 127.0(2) . .
N1 P1 C2 C7 169.6(4) . .
C1 P1 C2 C7 -75.4(5) . .
C8 P1 C2 C7 48.0(5) . .
N1 P1 C2 C3 -15.1(5) . .
C1 P1 C2 C3 99.9(4) . .
C8 P1 C2 C3 -136.7(4) . .
C7 C2 C3 C4 -2.0(8) . .
P1 C2 C3 C4 -177.4(4) . .
C2 C3 C4 C5 0.2(8) . .
C3 C4 C5 C6 2.0(9) . .
C4 C5 C6 C7 -2.3(9) . .
C5 C6 C7 C2 0.4(9) . .
C3 C2 C7 C6 1.7(8) . .
P1 C2 C7 C6 177.1(4) . .
N1 P1 C8 C9 -100.2(5) . .
C1 P1 C8 C9 146.7(4) . .
C2 P1 C8 C9 22.1(5) . .
N1 P1 C8 C13 77.3(4) . .
C1 P1 C8 C13 -35.9(5) . .
C2 P1 C8 C13 -160.5(4) . .
C13 C8 C9 C10 -0.4(8) . .
P1 C8 C9 C10 177.1(4) . .
C8 C9 C10 C11 -0.2(8) . .
C9 C10 C11 C12 0.6(9) . .
C10 C11 C12 C13 -0.5(9) . .
C11 C12 C13 C8 -0.1(9) . .
C9 C8 C13 C12 0.5(8) . .
P1 C8 C13 C12 -177.1(5) . .
C1 P1 N1 Si1 168.6(3) . .
C2 P1 N1 Si1 -69.0(3) . .
C8 P1 N1 Si1 49.1(3) . .
C1 P1 N1 U1 -7.7(2) . .
C2 P1 N1 U1 114.71(19) . .
C8 P1 N1 U1 -127.24(19) . .
C1 U1 N1 P1 5.93(16) . .
N2 U1 N1 P1 -20.8(2) . .
O1 U1 N1 P1 83.84(17) . .
Cl1 U1 N1 P1 -108.72(15) . .
Cl2 U1 N1 P1 157.54(16) 2 .
Cl2 U1 N1 P1 169.09(9) . .
C1 U1 N1 Si1 -169.9(3) . .
N2 U1 N1 Si1 163.4(2) . .
O1 U1 N1 Si1 -92.0(3) . .
Cl1 U1 N1 Si1 75.5(3) . .
Cl2 U1 N1 Si1 -18.2(3) 2 .
Cl2 U1 N1 Si1 -6.7(5) . .
P1 N1 Si1 C27 -94.4(4) . .
U1 N1 Si1 C27 80.3(4) . .
P1 N1 Si1 C28 143.4(3) . .
U1 N1 Si1 C28 -41.9(4) . .
P1 N1 Si1 C26 26.5(4) . .
U1 N1 Si1 C26 -158.8(3) . .
P1 C1 P2 N2 -116.5(5) . .
U1 C1 P2 N2 -2.4(2) . .
P1 C1 P2 C20 4.0(6) . .
U1 C1 P2 C20 118.1(2) . .
P1 C1 P2 C14 123.0(5) . .
U1 C1 P2 C14 -122.9(2) . .
N2 P2 C14 C15 -127.8(4) . .
C1 P2 C14 C15 -13.7(5) . .
C20 P2 C14 C15 110.9(4) . .
N2 P2 C14 C19 50.8(5) . .
C1 P2 C14 C19 165.0(4) . .
C20 P2 C14 C19 -70.5(5) . .
C19 C14 C15 C16 -1.6(9) . .
P2 C14 C15 C16 177.1(5) . .
C14 C15 C16 C17 0.6(11) . .
C15 C16 C17 C18 0.3(11) . .
C16 C17 C18 C19 -0.2(10) . .
C15 C14 C19 C18 1.6(8) . .
P2 C14 C19 C18 -177.0(4) . .
C17 C18 C19 C14 -0.8(9) . .
N2 P2 C20 C21 48.8(5) . .
C1 P2 C20 C21 -67.7(5) . .
C14 P2 C20 C21 171.8(4) . .
N2 P2 C20 C25 -135.3(4) . .
C1 P2 C20 C25 108.2(4) . .
C14 P2 C20 C25 -12.3(5) . .
C25 C20 C21 C22 1.9(8) . .
P2 C20 C21 C22 178.0(4) . .
C20 C21 C22 C23 -0.9(9) . .
C21 C22 C23 C24 -0.3(9) . .
C22 C23 C24 C25 0.5(9) . .
C21 C20 C25 C24 -1.7(8) . .
P2 C20 C25 C24 -177.6(4) . .
C23 C24 C25 C20 0.5(8) . .
C1 P2 N2 Si2 173.1(3) . .
C20 P2 N2 Si2 49.4(4) . .
C14 P2 N2 Si2 -69.5(4) . .
C1 P2 N2 U1 2.3(2) . .
C20 P2 N2 U1 -121.41(19) . .
C14 P2 N2 U1 119.72(19) . .
C1 U1 N2 P2 -1.75(16) . .
N1 U1 N2 P2 25.1(2) . .
O1 U1 N2 P2 -84.36(16) . .
Cl1 U1 N2 P2 110.49(14) . .
Cl2 U1 N2 P2 -151.45(10) 2 .
Cl2 U1 N2 P2 -159.38(16) . .
C1 U1 N2 Si2 -171.8(3) . .
N1 U1 N2 Si2 -145.0(2) . .
O1 U1 N2 Si2 105.6(3) . .
Cl1 U1 N2 Si2 -59.6(3) . .
Cl2 U1 N2 Si2 38.5(4) 2 .
Cl2 U1 N2 Si2 30.5(3) . .
P2 N2 Si2 C31 -136.1(3) . .
U1 N2 Si2 C31 30.9(4) . .
P2 N2 Si2 C30 103.1(3) . .
U1 N2 Si2 C30 -90.0(3) . .
P2 N2 Si2 C29 -17.9(4) . .
U1 N2 Si2 C29 149.1(3) . .
C1 U1 Cl2 U1 144.12(17) . 2
N1 U1 Cl2 U1 -12.0(2) . 2
N2 U1 Cl2 U1 176.15(9) . 2
O1 U1 Cl2 U1 79.86(10) . 2
Cl1 U1 Cl2 U1 -93.17(5) . 2
Cl2 U1 Cl2 U1 0.0 2 2
C1 U1 O1 C66 -82.3(4) . .
N1 U1 O1 C66 -145.8(4) . .
N2 U1 O1 C66 -17.5(4) . .
Cl1 U1 O1 C66 88.6(5) . .
Cl2 U1 O1 C66 136.4(4) 2 .
Cl2 U1 O1 C66 61.5(4) . .
C1 U1 O1 C63 97.0(4) . .
N1 U1 O1 C63 33.6(4) . .
N2 U1 O1 C63 161.8(4) . .
Cl1 U1 O1 C63 -92.1(5) . .
Cl2 U1 O1 C63 -44.3(4) 2 .
Cl2 U1 O1 C63 -119.2(4) . .
C66 O1 C63 C64 8.5(6) . .
U1 O1 C63 C64 -170.9(4) . .
O1 C63 C64 C65 12.4(8) . .
C63 C64 C65 C66 -27.7(8) . .
C63 O1 C66 C65 -26.0(7) . .
U1 O1 C66 C65 153.4(4) . .
C64 C65 C66 O1 33.0(8) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 278 50 C7H8
