#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/79/1507931.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_1507931
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         'C62 H78 Cl6 N4 P4 Si4 U2, C7 H8'
_chemical_formula_sum            'C69 H86 Cl6 N4 P4 Si4 U2'
_chemical_formula_weight         1896.42
_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           SHELXL-97
_cell_angle_alpha                106.254(2)
_cell_angle_beta                 101.926(2)
_cell_angle_gamma                105.292(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3462(16)
_cell_length_b                   13.0526(18)
_cell_length_c                   13.5703(18)
_cell_measurement_reflns_used    5883
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.56
_cell_volume                     1930.0(4)
_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 0.980
_diffrn_measured_fraction_theta_max 0.979
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17625
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.206
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.147
_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     428
_refine_ls_number_reflns         8690
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0385P)²+1.8493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                7193
_reflns_number_total             8690
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nchem.1028-s2.cif
_cod_data_source_block           1
_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_original_sg_symbol_H-M      P-1
_cod_database_code               1507931
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.327144(15) 0.374492(15) 0.368630(15) 0.01988(6) Uani 1 1 d . . .
Cl1 Cl 0.11853(11) 0.28436(11) 0.22103(11) 0.0315(3) Uani 1 1 d . . .
Cl2 Cl 0.28434(11) 0.56642(10) 0.38596(11) 0.0295(3) Uani 1 1 d . . .
Cl3 Cl 0.56292(10) 0.51192(10) 0.40899(9) 0.0255(3) Uani 1 1 d . . .
N1 N 0.3820(3) 0.2834(3) 0.2188(3) 0.0229(9) Uani 1 1 d . . .
N2 N 0.2312(3) 0.2494(3) 0.4445(3) 0.0222(9) Uani 1 1 d . . .
Si1 Si 0.40797(13) 0.33609(13) 0.11752(12) 0.0290(3) Uani 1 1 d . . .
Si2 Si 0.13537(12) 0.27724(12) 0.51980(12) 0.0272(3) Uani 1 1 d . . .
P1 P 0.40925(10) 0.17980(10) 0.24882(10) 0.0207(3) Uani 1 1 d . . .
P2 P 0.29878(11) 0.15802(10) 0.43618(10) 0.0216(3) Uani 1 1 d . . .
C1 C 0.4089(4) 0.2072(4) 0.3818(4) 0.0212(10) Uani 1 1 d . . .
H1A H 0.4898 0.2353 0.4337 0.025 Uiso 1 1 calc R . .
C2 C 0.5534(4) 0.1753(4) 0.2410(4) 0.0240(10) Uani 1 1 d . . .
C3 C 0.5666(4) 0.1043(4) 0.1500(4) 0.0275(11) Uani 1 1 d . . .
H3A H 0.4986 0.0512 0.0935 0.033 Uiso 1 1 calc R . .
C4 C 0.6767(5) 0.1099(5) 0.1404(4) 0.0333(13) Uani 1 1 d . . .
H4A H 0.6845 0.0612 0.0776 0.040 Uiso 1 1 calc R . .
C5 C 0.7759(5) 0.1868(5) 0.2229(5) 0.0350(13) Uani 1 1 d . . .
H5A H 0.8521 0.1904 0.2172 0.042 Uiso 1 1 calc R . .
C6 C 0.7641(5) 0.2586(5) 0.3138(5) 0.0350(13) Uani 1 1 d . . .
H6A H 0.8322 0.3122 0.3699 0.042 Uiso 1 1 calc R . .
C7 C 0.6528(4) 0.2522(5) 0.3228(4) 0.0312(12) Uani 1 1 d . . .
H7A H 0.6449 0.3010 0.3855 0.037 Uiso 1 1 calc R . .
C8 C 0.3027(4) 0.0457(4) 0.1563(4) 0.0217(10) Uani 1 1 d . . .
C9 C 0.3175(4) -0.0561(4) 0.1581(4) 0.0273(11) Uani 1 1 d . . .
H9A H 0.3845 -0.0548 0.2084 0.033 Uiso 1 1 calc R . .
C10 C 0.2347(5) -0.1596(4) 0.0869(4) 0.0304(12) Uani 1 1 d . . .
H10A H 0.2457 -0.2286 0.0883 0.037 Uiso 1 1 calc R . .
C11 C 0.1370(4) -0.1621(4) 0.0145(4) 0.0301(12) Uani 1 1 d . . .
H11A H 0.0804 -0.2329 -0.0338 0.036 Uiso 1 1 calc R . .
C12 C 0.1208(4) -0.0626(5) 0.0119(4) 0.0308(12) Uani 1 1 d . . .
H12A H 0.0532 -0.0652 -0.0384 0.037 Uiso 1 1 calc R . .
C13 C 0.2032(4) 0.0428(4) 0.0829(4) 0.0250(11) Uani 1 1 d . . .
H13A H 0.1914 0.1114 0.0811 0.030 Uiso 1 1 calc R . .
C26 C 0.5596(6) 0.3571(7) 0.1074(7) 0.060(2) Uani 1 1 d . . .
H26A H 0.5698 0.2831 0.0827 0.091 Uiso 1 1 calc R . .
H26B H 0.6169 0.4037 0.1783 0.091 Uiso 1 1 calc R . .
H26C H 0.5719 0.3954 0.0560 0.091 Uiso 1 1 calc R . .
C27 C 0.2991(7) 0.2453(7) -0.0161(5) 0.070(2) Uani 1 1 d . . .
H27A H 0.2193 0.2385 -0.0118 0.104 Uiso 1 1 calc R . .
H27B H 0.3062 0.1698 -0.0372 0.104 Uiso 1 1 calc R . .
H27C H 0.3142 0.2798 -0.0696 0.104 Uiso 1 1 calc R . .
C28 C 0.3893(6) 0.4776(5) 0.1499(5) 0.0474(16) Uani 1 1 d . . .
H28A H 0.3154 0.4724 0.1674 0.071 Uiso 1 1 calc R . .
H28B H 0.3873 0.5017 0.0875 0.071 Uiso 1 1 calc R . .
H28C H 0.4554 0.5331 0.2117 0.071 Uiso 1 1 calc R . .
C14 C 0.2003(4) 0.0139(4) 0.3584(4) 0.0276(12) Uani 1 1 d . . .
C15 C 0.2340(6) -0.0785(5) 0.3673(5) 0.0397(14) Uani 1 1 d . . .
H15A H 0.3089 -0.0662 0.4139 0.048 Uiso 1 1 calc R . .
C16 C 0.1569(7) -0.1882(5) 0.3073(6) 0.056(2) Uani 1 1 d . . .
H16A H 0.1781 -0.2515 0.3138 0.068 Uiso 1 1 calc R . .
C17 C 0.0504(7) -0.2050(6) 0.2389(6) 0.062(2) Uani 1 1 d . . .
H17A H -0.0014 -0.2805 0.1980 0.074 Uiso 1 1 calc R . .
C18 C 0.0167(6) -0.1171(6) 0.2277(5) 0.056(2) Uani 1 1 d . . .
H18A H -0.0576 -0.1313 0.1792 0.068 Uiso 1 1 calc R . .
C19 C 0.0922(5) -0.0045(5) 0.2883(4) 0.0367(14) Uani 1 1 d . . .
H19A H 0.0694 0.0577 0.2811 0.044 Uiso 1 1 calc R . .
C20 C 0.3634(4) 0.1523(4) 0.5665(4) 0.0237(10) Uani 1 1 d . . .
C21 C 0.4757(5) 0.2214(5) 0.6299(4) 0.0314(12) Uani 1 1 d . . .
H21A H 0.5244 0.2688 0.6028 0.038 Uiso 1 1 calc R . .
C22 C 0.5180(5) 0.2225(5) 0.7325(5) 0.0394(14) Uani 1 1 d . . .
H22A H 0.5960 0.2699 0.7755 0.047 Uiso 1 1 calc R . .
C23 C 0.4470(6) 0.1549(5) 0.7731(5) 0.0418(15) Uani 1 1 d . . .
H23A H 0.4760 0.1567 0.8443 0.050 Uiso 1 1 calc R . .
C24 C 0.3351(6) 0.0853(5) 0.7108(5) 0.0449(16) Uani 1 1 d . . .
H24A H 0.2868 0.0380 0.7383 0.054 Uiso 1 1 calc R . .
C25 C 0.2932(5) 0.0841(5) 0.6084(5) 0.0361(13) Uani 1 1 d . . .
H25A H 0.2153 0.0363 0.5654 0.043 Uiso 1 1 calc R . .
C29 C 0.2047(5) 0.3143(5) 0.6672(5) 0.0415(15) Uani 1 1 d . . .
H29A H 0.2108 0.2460 0.6811 0.062 Uiso 1 1 calc R . .
H29B H 0.1560 0.3451 0.7074 0.062 Uiso 1 1 calc R . .
H29C H 0.2835 0.3713 0.6903 0.062 Uiso 1 1 calc R . .
C30 C 0.1001(5) 0.4020(5) 0.5010(5) 0.0379(14) Uani 1 1 d . . .
H30A H 0.0703 0.3876 0.4239 0.057 Uiso 1 1 calc R . .
H30B H 0.1714 0.4695 0.5339 0.057 Uiso 1 1 calc R . .
H30C H 0.0399 0.4144 0.5355 0.057 Uiso 1 1 calc R . .
C31 C -0.0036(5) 0.1541(5) 0.4722(5) 0.0387(14) Uani 1 1 d . . .
H31A H -0.0431 0.1381 0.3963 0.058 Uiso 1 1 calc R . .
H31B H -0.0553 0.1718 0.5153 0.058 Uiso 1 1 calc R . .
H31C H 0.0144 0.0874 0.4798 0.058 Uiso 1 1 calc R . .
C63 C -0.0657(13) -0.5347(12) 0.1745(14) 0.068(5) Uani 0.50 1 d PD A -1
H63A H -0.1519 -0.5665 0.1521 0.102 Uiso 0.50 1 calc PR A -1
H63B H -0.0384 -0.4622 0.2346 0.102 Uiso 0.50 1 calc PR A -1
H63C H -0.0326 -0.5878 0.1974 0.102 Uiso 0.50 1 calc PR A -1
C64 C -0.0247(17) -0.5151(16) 0.0788(15) 0.049(6) Uani 0.50 1 d PGD A -1
C65 C -0.1052(18) -0.5168(16) -0.0105(16) 0.060(7) Uani 0.50 1 d PGD A -1
H65 H -0.1854 -0.5304 -0.0128 0.072 Uiso 0.50 1 calc PR A -1
C66 C -0.069(2) -0.4986(18) -0.0962(15) 0.052(6) Uani 0.50 1 d PGD A -1
H66 H -0.1236 -0.4997 -0.1572 0.062 Uiso 0.50 1 calc PR A -1
C67 C 0.049(2) -0.479(2) -0.0927(16) 0.062(7) Uani 0.50 1 d PGD A -1
H67 H 0.0738 -0.4662 -0.1514 0.074 Uiso 0.50 1 calc PR A -1
C68 C 0.1293(19) -0.477(2) -0.0035(17) 0.058(7) Uani 0.50 1 d PGD A -1
H68 H 0.2094 -0.4634 -0.0012 0.070 Uiso 0.50 1 calc PR A -1
C69 C 0.0926(17) -0.4953(19) 0.0822(16) 0.062(7) Uani 0.50 1 d PGD A -1
H69 H 0.1477 -0.4941 0.1432 0.075 Uiso 0.50 1 calc PR A -1
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'
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
N2 U1 N1 113.83(14) . .
N2 U1 Cl1 81.56(10) . .
N1 U1 Cl1 80.92(10) . .
N2 U1 Cl2 119.88(10) . .
N1 U1 Cl2 120.28(10) . .
Cl1 U1 Cl2 82.88(4) . .
N2 U1 C1 63.09(14) . .
N1 U1 C1 63.42(14) . .
Cl1 U1 C1 108.26(11) . .
Cl2 U1 C1 168.86(11) . .
N2 U1 Cl3 76.66(10) . 2_666
N1 U1 Cl3 136.26(10) . 2_666
Cl1 U1 Cl3 142.20(4) . 2_666
Cl2 U1 Cl3 81.77(4) . 2_666
C1 U1 Cl3 88.87(11) . 2_666
N2 U1 Cl3 135.35(10) . .
N1 U1 Cl3 75.65(10) . .
Cl1 U1 Cl3 142.02(4) . .
Cl2 U1 Cl3 83.68(4) . .
C1 U1 Cl3 87.42(10) . .
Cl3 U1 Cl3 69.62(4) 2_666 .
U1 Cl3 U1 110.38(4) 2_666 .
P1 N1 Si1 131.3(2) . .
P1 N1 U1 102.09(19) . .
Si1 N1 U1 125.8(2) . .
P2 N2 Si2 130.2(2) . .
P2 N2 U1 103.92(19) . .
Si2 N2 U1 124.1(2) . .
N1 Si1 C27 112.1(3) . .
N1 Si1 C26 113.3(3) . .
C27 Si1 C26 109.5(4) . .
N1 Si1 C28 108.1(2) . .
C27 Si1 C28 106.4(4) . .
C26 Si1 C28 107.1(3) . .
N2 Si2 C31 111.1(2) . .
N2 Si2 C30 107.5(2) . .
C31 Si2 C30 108.9(3) . .
N2 Si2 C29 112.2(2) . .
C31 Si2 C29 109.3(3) . .
C30 Si2 C29 107.7(3) . .
N1 P1 C1 105.2(2) . .
N1 P1 C8 110.6(2) . .
C1 P1 C8 113.8(2) . .
N1 P1 C2 112.0(2) . .
C1 P1 C2 108.6(2) . .
C8 P1 C2 106.7(2) . .
N2 P2 C1 103.8(2) . .
N2 P2 C14 112.5(2) . .
C1 P2 C14 114.2(2) . .
N2 P2 C20 112.5(2) . .
C1 P2 C20 110.1(2) . .
C14 P2 C20 104.0(2) . .
P2 C1 P1 131.2(3) . .
P2 C1 U1 89.13(19) . .
P1 C1 U1 88.19(19) . .
P2 C1 H1A 112.9 . .
P1 C1 H1A 112.9 . .
U1 C1 H1A 112.9 . .
C7 C2 C3 119.0(5) . .
C7 C2 P1 119.1(4) . .
C3 C2 P1 121.5(4) . .
C4 C3 C2 121.0(5) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C3 C4 C5 119.6(5) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
C4 C5 C6 120.0(5) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C7 119.9(5) . .
C5 C6 H6A 120.0 . .
C7 C6 H6A 120.0 . .
C2 C7 C6 120.4(5) . .
C2 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C9 C8 C13 119.3(4) . .
C9 C8 P1 120.5(4) . .
C13 C8 P1 120.1(4) . .
C10 C9 C8 120.4(5) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C11 C10 C9 120.1(5) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C12 C11 C10 120.2(5) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C11 C12 C13 120.7(5) . .
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 . .
C8 C13 C12 119.2(5) . .
C8 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
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 . .
C19 C14 C15 120.2(5) . .
C19 C14 P2 119.5(4) . .
C15 C14 P2 120.3(4) . .
C16 C15 C14 119.3(7) . .
C16 C15 H15A 120.4 . .
C14 C15 H15A 120.4 . .
C17 C16 C15 119.9(7) . .
C17 C16 H16A 120.1 . .
C15 C16 H16A 120.1 . .
C18 C17 C16 121.9(6) . .
C18 C17 H17A 119.1 . .
C16 C17 H17A 119.1 . .
C17 C18 C19 119.8(7) . .
C17 C18 H18A 120.1 . .
C19 C18 H18A 120.1 . .
C14 C19 C18 119.0(6) . .
C14 C19 H19A 120.5 . .
C18 C19 H19A 120.5 . .
C21 C20 C25 118.7(5) . .
C21 C20 P2 122.0(4) . .
C25 C20 P2 119.0(4) . .
C20 C21 C22 120.5(5) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 119.7 . .
C21 C22 C23 120.1(6) . .
C21 C22 H22A 119.9 . .
C23 C22 H22A 119.9 . .
C24 C23 C22 120.2(6) . .
C24 C23 H23A 119.9 . .
C22 C23 H23A 119.9 . .
C23 C24 C25 119.6(6) . .
C23 C24 H24A 120.2 . .
C25 C24 H24A 120.2 . .
C24 C25 C20 121.0(6) . .
C24 C25 H25A 119.5 . .
C20 C25 H25A 119.5 . .
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 . .
C65 C64 C69 120.0 . .
C65 C64 C63 119.9(7) . .
C69 C64 C63 120.1(7) . .
C66 C65 C64 120.0 . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 C67 120.0 . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.0 . .
C68 C67 C66 120.0 . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C67 C68 C69 120.0 . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C68 C69 C64 120.0 . .
C68 C69 H69 120.0 . .
C64 C69 H69 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N2 2.357(4) .
U1 N1 2.377(4) .
U1 Cl1 2.6420(13) .
U1 Cl2 2.6514(13) .
U1 C1 2.669(5) .
U1 Cl3 2.8086(12) 2_666
U1 Cl3 2.8333(12) .
Cl3 U1 2.8086(12) 2_666
N1 P1 1.613(4) .
N1 Si1 1.748(4) .
N2 P2 1.618(4) .
N2 Si2 1.760(4) .
Si1 C27 1.857(7) .
Si1 C26 1.858(6) .
Si1 C28 1.863(6) .
Si2 C31 1.857(5) .
Si2 C30 1.862(6) .
Si2 C29 1.871(6) .
P1 C1 1.739(5) .
P1 C8 1.801(5) .
P1 C2 1.819(5) .
P2 C1 1.739(5) .
P2 C14 1.812(5) .
P2 C20 1.814(5) .
C1 H1A 1.0000 .
C2 C7 1.382(7) .
C2 C3 1.391(7) .
C3 C4 1.377(7) .
C3 H3A 0.9500 .
C4 C5 1.385(8) .
C4 H4A 0.9500 .
C5 C6 1.386(8) .
C5 H5A 0.9500 .
C6 C7 1.387(7) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.395(7) .
C8 C13 1.397(7) .
C9 C10 1.391(7) .
C9 H9A 0.9500 .
C10 C11 1.376(8) .
C10 H10A 0.9500 .
C11 C12 1.374(8) .
C11 H11A 0.9500 .
C12 C13 1.404(7) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
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 .
C14 C19 1.386(8) .
C14 C15 1.403(8) .
C15 C16 1.388(9) .
C15 H15A 0.9500 .
C16 C17 1.366(11) .
C16 H16A 0.9500 .
C17 C18 1.355(11) .
C17 H17A 0.9500 .
C18 C19 1.410(8) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.375(7) .
C20 C25 1.395(7) .
C21 C22 1.376(8) .
C21 H21A 0.9500 .
C22 C23 1.384(8) .
C22 H22A 0.9500 .
C23 C24 1.369(9) .
C23 H23A 0.9500 .
C24 C25 1.375(8) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
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 .
C63 C64 1.549(10) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C65 1.3900 .
C64 C69 1.3900 .
C65 C66 1.3900 .
C65 H65 0.9500 .
C66 C67 1.3900 .
C66 H66 0.9500 .
C67 C68 1.3900 .
C67 H67 0.9500 .
C68 C69 1.3900 .
C68 H68 0.9500 .
C69 H69 0.9500 .
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
N2 U1 Cl3 U1 -43.41(15) . 2_666
N1 U1 Cl3 U1 -152.96(11) . 2_666
Cl1 U1 Cl3 U1 153.37(5) . 2_666
Cl2 U1 Cl3 U1 83.54(5) . 2_666
C1 U1 Cl3 U1 -89.75(11) . 2_666
Cl3 U1 Cl3 U1 0.0 2_666 2_666
N2 U1 N1 P1 -32.1(2) . .
Cl1 U1 N1 P1 -108.63(17) . .
Cl2 U1 N1 P1 175.19(12) . .
C1 U1 N1 P1 7.15(17) . .
Cl3 U1 N1 P1 63.4(2) 2_666 .
Cl3 U1 N1 P1 101.51(17) . .
N2 U1 N1 Si1 157.3(2) . .
Cl1 U1 N1 Si1 80.8(2) . .
Cl2 U1 N1 Si1 4.6(3) . .
C1 U1 N1 Si1 -163.4(3) . .
Cl3 U1 N1 Si1 -107.1(2) 2_666 .
Cl3 U1 N1 Si1 -69.1(2) . .
N1 U1 N2 P2 37.5(2) . .
Cl1 U1 N2 P2 113.58(18) . .
Cl2 U1 N2 P2 -169.71(13) . .
C1 U1 N2 P2 -1.92(17) . .
Cl3 U1 N2 P2 -97.53(18) 2_666 .
Cl3 U1 N2 P2 -56.1(2) . .
N1 U1 N2 Si2 -156.1(2) . .
Cl1 U1 N2 Si2 -79.9(2) . .
Cl2 U1 N2 Si2 -3.2(3) . .
C1 U1 N2 Si2 164.5(3) . .
Cl3 U1 N2 Si2 68.9(2) 2_666 .
Cl3 U1 N2 Si2 110.4(2) . .
P1 N1 Si1 C27 77.0(5) . .
U1 N1 Si1 C27 -115.2(4) . .
P1 N1 Si1 C26 -47.6(5) . .
U1 N1 Si1 C26 120.2(3) . .
P1 N1 Si1 C28 -166.1(3) . .
U1 N1 Si1 C28 1.6(4) . .
P2 N2 Si2 C31 -65.8(4) . .
U1 N2 Si2 C31 131.5(3) . .
P2 N2 Si2 C30 175.1(3) . .
U1 N2 Si2 C30 12.4(3) . .
P2 N2 Si2 C29 56.8(4) . .
U1 N2 Si2 C29 -105.9(3) . .
Si1 N1 P1 C1 159.7(3) . .
U1 N1 P1 C1 -10.2(2) . .
Si1 N1 P1 C8 -77.0(4) . .
U1 N1 P1 C8 113.1(2) . .
Si1 N1 P1 C2 41.8(4) . .
U1 N1 P1 C2 -128.0(2) . .
Si2 N2 P2 C1 -162.6(3) . .
U1 N2 P2 C1 2.7(2) . .
Si2 N2 P2 C14 73.5(4) . .
U1 N2 P2 C14 -121.2(2) . .
Si2 N2 P2 C20 -43.6(4) . .
U1 N2 P2 C20 121.7(2) . .
N2 P2 C1 P1 -89.2(4) . .
C14 P2 C1 P1 33.6(5) . .
C20 P2 C1 P1 150.2(3) . .
N2 P2 C1 U1 -2.3(2) . .
C14 P2 C1 U1 120.5(2) . .
C20 P2 C1 U1 -123.0(2) . .
N1 P1 C1 P2 96.1(4) . .
C8 P1 C1 P2 -25.1(5) . .
C2 P1 C1 P2 -143.8(4) . .
N1 P1 C1 U1 8.9(2) . .
C8 P1 C1 U1 -112.3(2) . .
C2 P1 C1 U1 128.91(19) . .
N2 U1 C1 P2 1.74(15) . .
N1 U1 C1 P2 -137.8(2) . .
Cl1 U1 C1 P2 -68.33(18) . .
Cl2 U1 C1 P2 110.0(5) . .
Cl3 U1 C1 P2 77.33(16) 2_666 .
Cl3 U1 C1 P2 146.98(17) . .
N2 U1 C1 P1 133.0(2) . .
N1 U1 C1 P1 -6.48(15) . .
Cl1 U1 C1 P1 62.97(17) . .
Cl2 U1 C1 P1 -118.7(5) . .
Cl3 U1 C1 P1 -151.37(16) 2_666 .
Cl3 U1 C1 P1 -81.72(16) . .
N1 P1 C2 C7 76.4(5) . .
C1 P1 C2 C7 -39.3(5) . .
C8 P1 C2 C7 -162.5(4) . .
N1 P1 C2 C3 -97.0(4) . .
C1 P1 C2 C3 147.3(4) . .
C8 P1 C2 C3 24.1(5) . .
C7 C2 C3 C4 -0.1(8) . .
P1 C2 C3 C4 173.3(4) . .
C2 C3 C4 C5 0.4(8) . .
C3 C4 C5 C6 -0.8(9) . .
C4 C5 C6 C7 0.9(9) . .
C3 C2 C7 C6 0.2(8) . .
P1 C2 C7 C6 -173.3(4) . .
C5 C6 C7 C2 -0.6(9) . .
N1 P1 C8 C9 171.8(4) . .
C1 P1 C8 C9 -70.1(5) . .
C2 P1 C8 C9 49.7(4) . .
N1 P1 C8 C13 -9.4(4) . .
C1 P1 C8 C13 108.8(4) . .
C2 P1 C8 C13 -131.4(4) . .
C13 C8 C9 C10 0.8(7) . .
P1 C8 C9 C10 179.6(4) . .
C8 C9 C10 C11 -0.5(8) . .
C9 C10 C11 C12 0.2(8) . .
C10 C11 C12 C13 -0.2(8) . .
C9 C8 C13 C12 -0.7(7) . .
P1 C8 C13 C12 -179.6(4) . .
C11 C12 C13 C8 0.4(8) . .
N2 P2 C14 C19 19.5(5) . .
C1 P2 C14 C19 -98.4(4) . .
C20 P2 C14 C19 141.5(4) . .
N2 P2 C14 C15 -161.9(4) . .
C1 P2 C14 C15 80.2(5) . .
C20 P2 C14 C15 -39.8(5) . .
C19 C14 C15 C16 -1.7(8) . .
P2 C14 C15 C16 179.7(4) . .
C14 C15 C16 C17 1.3(9) . .
C15 C16 C17 C18 -0.3(10) . .
C16 C17 C18 C19 -0.4(10) . .
C15 C14 C19 C18 1.0(8) . .
P2 C14 C19 C18 179.6(4) . .
C17 C18 C19 C14 0.1(9) . .
N2 P2 C20 C21 -89.0(5) . .
C1 P2 C20 C21 26.3(5) . .
C14 P2 C20 C21 149.0(4) . .
N2 P2 C20 C25 84.4(5) . .
C1 P2 C20 C25 -160.3(4) . .
C14 P2 C20 C25 -37.6(5) . .
C25 C20 C21 C22 0.4(8) . .
P2 C20 C21 C22 173.8(4) . .
C20 C21 C22 C23 -0.8(9) . .
C21 C22 C23 C24 1.0(9) . .
C22 C23 C24 C25 -0.9(10) . .
C23 C24 C25 C20 0.5(9) . .
C21 C20 C25 C24 -0.3(8) . .
P2 C20 C25 C24 -173.9(5) . .
C69 C64 C65 C66 0.0 . .
C63 C64 C65 C66 179.6(7) . .
C64 C65 C66 C67 0.0 . .
C65 C66 C67 C68 0.0 . .
C66 C67 C68 C69 0.0 . .
C67 C68 C69 C64 0.0 . .
C65 C64 C69 C68 0.0 . .
C63 C64 C69 C68 -179.6(7) . .
