#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/31/7013117.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_7013117
loop_
_publ_author_name
'Sarsfield, Mark J.'
'Steele, Helen'
'Helliwell, Madeleine'
'Teat, Simon J.'
_publ_section_title
;
 Uranyl bis-iminophosphorane complexes with in- and out-of-plane
 equatorial coordinationElectronic supplementary information (ESI)
 available: Variable temperature 1H NMR spectra; Raman spectra; solid
 state diffuse reflectance electronic absorption spectra; luminescence
 spectra; interatomic distances of the optimised structures of 1* and
 2* from molecular modelling calculations. See
 http://www.rsc.org/suppdata/dt/b3/b304602h/
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3443
_journal_paper_doi               10.1039/b304602h
_journal_year                    2003
_chemical_formula_sum            'C60.5 H77 Cl3 N6 O4 P4 Si4 U2'
_chemical_formula_weight         1770.93
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.595(3)
_cell_angle_beta                 93.089(3)
_cell_angle_gamma                103.350(3)
_cell_formula_units_Z            1
_cell_length_a                   11.295(2)
_cell_length_b                   12.479(2)
_cell_length_c                   14.211(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1841.1(6)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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     0.69380
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8211
_diffrn_reflns_theta_full        24.39
_diffrn_reflns_theta_max         24.39
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    4.698
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.7990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             865
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.043
_refine_diff_density_min         -2.409
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0718
_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)+(0.1273P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                4509
_reflns_number_total             5977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304602h.txt
_cod_data_source_block           ms164
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1841.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C60.50 H77 Cl3 N6 O4 P4 Si4 U2'
_cod_database_code               7013117
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 0.38023(4) 0.48669(4) 0.61846(3) 0.0425(2) Uani 1 1 d . . .
Si1 Si 0.4261(4) 0.8135(4) 0.7825(3) 0.0613(10) Uani 1 1 d . . .
Si2 Si 0.2579(3) 0.1450(3) 0.5514(3) 0.0488(8) Uani 1 1 d . . .
Cl1 Cl 0.5318(3) 0.6467(3) 0.5464(3) 0.0600(9) Uani 1 1 d . . .
O1 O 0.5020(8) 0.4874(9) 0.7009(7) 0.056(2) Uani 1 1 d . . .
O2 O 0.2613(8) 0.4866(8) 0.5333(7) 0.053(2) Uani 1 1 d . . .
N1 N 0.3462(10) 0.6715(10) 0.7463(9) 0.054(3) Uani 1 1 d . . .
N2 N 0.2306(10) 0.4677(11) 0.7341(9) 0.058(3) Uani 1 1 d . . .
N3 N 0.2628(9) 0.2894(9) 0.6217(8) 0.047(2) Uani 1 1 d . . .
P1 P 0.2390(3) 0.6016(3) 0.7911(3) 0.0519(8) Uani 1 1 d . . .
P2 P 0.1766(3) 0.3303(3) 0.7003(3) 0.0492(8) Uani 1 1 d . . .
C1 C 0.5872(19) 0.825(2) 0.8171(15) 0.103(7) Uani 1 1 d . . .
H1A H 0.5934 0.7733 0.8566 0.155 Uiso 1 1 calc R . .
H1B H 0.6290 0.9051 0.8567 0.155 Uiso 1 1 calc R . .
H1C H 0.6260 0.8011 0.7568 0.155 Uiso 1 1 calc R . .
C2 C 0.412(2) 0.8824(16) 0.6838(14) 0.091(6) Uani 1 1 d . . .
H2A H 0.4439 0.8412 0.6245 0.137 Uiso 1 1 calc R . .
H2B H 0.4590 0.9642 0.7087 0.137 Uiso 1 1 calc R . .
H2C H 0.3253 0.8779 0.6664 0.137 Uiso 1 1 calc R . .
C3 C 0.367(3) 0.8968(19) 0.8946(15) 0.118(8) Uani 1 1 d . . .
H3A H 0.2796 0.8902 0.8779 0.177 Uiso 1 1 calc R . .
H3B H 0.4128 0.9789 0.9159 0.177 Uiso 1 1 calc R . .
H3C H 0.3771 0.8649 0.9487 0.177 Uiso 1 1 calc R . .
C4 C 0.0880(8) 0.6247(11) 0.7661(8) 0.068(4) Uani 1 1 d G . .
C5 C 0.0730(10) 0.6828(11) 0.6986(9) 0.091(6) Uani 1 1 d G . .
H5 H 0.1424 0.7186 0.6738 0.109 Uiso 1 1 calc R . .
C6 C -0.0436(12) 0.6884(14) 0.6676(9) 0.106(7) Uani 1 1 d G . .
H6 H -0.0538 0.7281 0.6215 0.127 Uiso 1 1 calc R . .
C7 C -0.1451(9) 0.6360(14) 0.7039(10) 0.125(10) Uani 1 1 d G . .
H7 H -0.2248 0.6398 0.6827 0.150 Uiso 1 1 calc R . .
C8 C -0.1301(8) 0.5779(12) 0.7714(10) 0.096(7) Uani 1 1 d G . .
H8 H -0.1995 0.5420 0.7962 0.115 Uiso 1 1 calc R . .
C9 C -0.0135(10) 0.5722(11) 0.8024(9) 0.094(6) Uani 1 1 d G . .
H9 H -0.0032 0.5325 0.8485 0.113 Uiso 1 1 calc R . .
C10 C 0.2686(9) 0.6294(10) 0.9228(6) 0.062(4) Uani 1 1 d G . .
C11 C 0.2121(10) 0.6988(12) 0.9920(7) 0.095(7) Uani 1 1 d G . .
H11 H 0.1558 0.7352 0.9704 0.114 Uiso 1 1 calc R . .
C12 C 0.2380(12) 0.7148(14) 1.0928(7) 0.125(10) Uani 1 1 d G . .
H12 H 0.1994 0.7623 1.1401 0.150 Uiso 1 1 calc R . .
C13 C 0.3204(12) 0.6615(14) 1.1244(6) 0.106(7) Uani 1 1 d G . .
H13 H 0.3381 0.6725 1.1933 0.127 Uiso 1 1 calc R . .
C14 C 0.3769(11) 0.5921(12) 1.0552(9) 0.100(7) Uani 1 1 d G . .
H14 H 0.4332 0.5557 1.0768 0.120 Uiso 1 1 calc R . .
C15 C 0.3510(10) 0.5761(10) 0.9544(8) 0.081(5) Uani 1 1 d G . .
H15 H 0.3896 0.5286 0.9071 0.097 Uiso 1 1 calc R . .
C16 C 0.0159(6) 0.2940(9) 0.6541(7) 0.055(3) Uani 1 1 d G . .
C17 C -0.0164(8) 0.3525(9) 0.5917(8) 0.071(4) Uani 1 1 d G . .
H17 H 0.0453 0.4062 0.5741 0.086 Uiso 1 1 calc R . .
C18 C -0.1389(9) 0.3323(11) 0.5551(8) 0.078(5) Uani 1 1 d G . .
H18 H -0.1610 0.3723 0.5124 0.093 Uiso 1 1 calc R . .
C19 C -0.2291(6) 0.2536(11) 0.5808(9) 0.085(5) Uani 1 1 d G . .
H19 H -0.3129 0.2398 0.5558 0.102 Uiso 1 1 calc R . .
C20 C -0.1968(7) 0.1951(9) 0.6432(9) 0.073(5) Uani 1 1 d G . .
H20 H -0.2585 0.1414 0.6609 0.088 Uiso 1 1 calc R . .
C21 C -0.0743(8) 0.2153(9) 0.6799(7) 0.064(4) Uani 1 1 d G . .
H21 H -0.0522 0.1753 0.7225 0.077 Uiso 1 1 calc R . .
C22 C 0.1887(9) 0.2891(11) 0.8108(6) 0.056(3) Uani 1 1 d G . .
C23 C 0.1116(9) 0.3158(13) 0.8825(8) 0.093(6) Uani 1 1 d G . .
H23 H 0.0441 0.3448 0.8690 0.112 Uiso 1 1 calc R . .
C24 C 0.1332(13) 0.3001(17) 0.9740(8) 0.129(10) Uani 1 1 d G . .
H24 H 0.0805 0.3183 1.0230 0.155 Uiso 1 1 calc R . .
C25 C 0.2319(13) 0.2577(17) 0.9939(8) 0.135(10) Uani 1 1 d G . .
H25 H 0.2467 0.2469 1.0564 0.162 Uiso 1 1 calc R . .
C26 C 0.3090(11) 0.2310(15) 0.9222(10) 0.116(8) Uani 1 1 d G . .
H26 H 0.3765 0.2020 0.9357 0.139 Uiso 1 1 calc R . .
C27 C 0.2874(10) 0.2467(12) 0.8307(8) 0.089(6) Uani 1 1 d G . .
H27 H 0.3401 0.2285 0.7817 0.107 Uiso 1 1 calc R . .
C28 C 0.1506(13) 0.0371(14) 0.5939(14) 0.067(4) Uani 1 1 d . . .
H28A H 0.1799 0.0456 0.6626 0.101 Uiso 1 1 calc R . .
H28B H 0.1467 -0.0418 0.5506 0.101 Uiso 1 1 calc R . .
H28C H 0.0686 0.0506 0.5908 0.101 Uiso 1 1 calc R . .
C29 C 0.4147(13) 0.1236(14) 0.5663(13) 0.065(4) Uani 1 1 d . . .
H29A H 0.4733 0.1827 0.5479 0.097 Uiso 1 1 calc R . .
H29B H 0.4153 0.0459 0.5231 0.097 Uiso 1 1 calc R . .
H29C H 0.4381 0.1310 0.6359 0.097 Uiso 1 1 calc R . .
C30 C 0.2046(15) 0.1145(14) 0.4180(13) 0.073(4) Uani 1 1 d . . .
H30A H 0.1171 0.1117 0.4095 0.109 Uiso 1 1 calc R . .
H30B H 0.2170 0.0395 0.3787 0.109 Uiso 1 1 calc R . .
H30C H 0.2515 0.1762 0.3951 0.109 Uiso 1 1 calc R . .
Cl1S Cl 0.123(2) 0.953(2) 0.1122(16) 0.097(6) Uiso 0.25 1 d P . .
Cl2S Cl 0.025(4) 0.936(3) -0.077(3) 0.164(12) Uiso 0.25 1 d P . .
C1S C 0.099(6) 0.980(6) 0.048(5) 0.066(15) Uiso 0.25 1 d P . .
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'
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
_geom_angle_publ_flag
O1 U1 O2 178.3(4) . . ?
O1 U1 N2 93.4(4) . . ?
O2 U1 N2 88.3(4) . . ?
O1 U1 N3 90.7(4) . . ?
O2 U1 N3 90.3(4) . . ?
N2 U1 N3 58.6(4) . . ?
O1 U1 N1 90.5(4) . . ?
O2 U1 N1 90.2(4) . . ?
N2 U1 N1 60.1(4) . . ?
N3 U1 N1 118.7(3) . . ?
O1 U1 Cl1 92.4(3) . . ?
O2 U1 Cl1 86.2(3) . . ?
N2 U1 Cl1 143.5(3) . . ?
N3 U1 Cl1 157.3(3) . . ?
N1 U1 Cl1 83.8(3) . . ?
O1 U1 Cl1 91.9(3) . 2_666 ?
O2 U1 Cl1 86.8(3) . 2_666 ?
N2 U1 Cl1 141.5(3) . 2_666 ?
N3 U1 Cl1 83.2(2) . 2_666 ?
N1 U1 Cl1 157.9(3) . 2_666 ?
Cl1 U1 Cl1 74.15(11) . 2_666 ?
O1 U1 P1 93.7(3) . . ?
O2 U1 P1 87.8(3) . . ?
N2 U1 P1 29.8(3) . . ?
N3 U1 P1 88.4(2) . . ?
N1 U1 P1 30.3(3) . . ?
Cl1 U1 P1 113.81(10) . . ?
Cl1 U1 P1 170.06(10) 2_666 . ?
O1 U1 P2 94.6(3) . . ?
O2 U1 P2 86.9(3) . . ?
N2 U1 P2 29.5(3) . . ?
N3 U1 P2 29.3(2) . . ?
N1 U1 P2 89.6(3) . . ?
Cl1 U1 P2 170.46(9) . . ?
Cl1 U1 P2 112.08(10) 2_666 . ?
P1 U1 P2 59.25(10) . . ?
N1 Si1 C1 109.0(9) . . ?
N1 Si1 C3 109.1(9) . . ?
C1 Si1 C3 108.2(11) . . ?
N1 Si1 C2 112.9(8) . . ?
C1 Si1 C2 109.7(11) . . ?
C3 Si1 C2 107.8(10) . . ?
N3 Si2 C30 111.0(7) . . ?
N3 Si2 C28 112.0(6) . . ?
C30 Si2 C28 106.9(8) . . ?
N3 Si2 C29 108.4(6) . . ?
C30 Si2 C29 110.1(8) . . ?
C28 Si2 C29 108.4(7) . . ?
U1 Cl1 U1 105.85(11) . 2_666 ?
P1 N1 Si1 132.6(7) . . ?
P1 N1 U1 94.7(5) . . ?
Si1 N1 U1 131.9(6) . . ?
P2 N2 P1 157.4(8) . . ?
P2 N2 U1 101.5(5) . . ?
P1 N2 U1 100.7(6) . . ?
P2 N3 Si2 127.1(6) . . ?
P2 N3 U1 98.6(5) . . ?
Si2 N3 U1 133.9(5) . . ?
N2 P1 N1 104.3(6) . . ?
N2 P1 C10 109.0(6) . . ?
N1 P1 C10 114.3(6) . . ?
N2 P1 C4 107.3(6) . . ?
N1 P1 C4 114.4(6) . . ?
C10 P1 C4 107.2(5) . . ?
N2 P1 U1 49.5(4) . . ?
N1 P1 U1 54.9(4) . . ?
C10 P1 U1 129.7(3) . . ?
C4 P1 U1 122.1(4) . . ?
N3 P2 N2 100.8(6) . . ?
N3 P2 C16 116.1(6) . . ?
N2 P2 C16 109.2(5) . . ?
N3 P2 C22 115.9(5) . . ?
N2 P2 C22 106.6(6) . . ?
C16 P2 C22 107.5(4) . . ?
N3 P2 U1 52.1(4) . . ?
N2 P2 U1 49.1(4) . . ?
C16 P2 U1 122.2(3) . . ?
C22 P2 U1 129.1(4) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 P1 118.3(6) . . ?
C9 C4 P1 121.1(6) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 P1 123.2(6) . . ?
C15 C10 P1 116.8(6) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 P2 116.2(5) . . ?
C21 C16 P2 123.8(5) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 P2 120.3(6) . . ?
C27 C22 P2 119.0(5) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 . . ?
C1S Cl2S C1S 97(3) . 2_575 ?
C1S Cl2S Cl2S 51(2) . 2_575 ?
C1S Cl2S Cl2S 46(2) 2_575 2_575 ?
Cl1S C1S Cl2S 147(6) . . ?
Cl1S C1S Cl2S 110(4) . 2_575 ?
Cl2S C1S Cl2S 83(3) . 2_575 ?
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 O1 1.755(9) . ?
U1 O2 1.759(9) . ?
U1 N2 2.442(11) . ?
U1 N3 2.528(10) . ?
U1 N1 2.593(11) . ?
U1 Cl1 2.795(3) . ?
U1 Cl1 2.812(3) 2_666 ?
U1 P1 3.158(3) . ?
U1 P2 3.169(3) . ?
Si1 N1 1.697(12) . ?
Si1 C1 1.82(2) . ?
Si1 C3 1.871(19) . ?
Si1 C2 1.872(18) . ?
Si2 N3 1.763(11) . ?
Si2 C30 1.855(18) . ?
Si2 C28 1.860(14) . ?
Si2 C29 1.862(13) . ?
Cl1 U1 2.812(3) 2_666 ?
N1 P1 1.600(12) . ?
N2 P2 1.591(13) . ?
N2 P1 1.599(13) . ?
N3 P2 1.568(10) . ?
P1 C10 1.796(8) . ?
P1 C4 1.828(8) . ?
P2 C16 1.801(7) . ?
P2 C22 1.802(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl1S C1S 1.10(6) . ?
Cl2S C1S 1.78(7) . ?
Cl2S C1S 1.92(7) 2_575 ?
Cl2S Cl2S 2.46(7) 2_575 ?
C1S Cl2S 1.92(7) 2_575 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 U1 Cl1 U1 91.3(3) . . . 2_666 ?
O2 U1 Cl1 U1 -87.8(3) . . . 2_666 ?
N2 U1 Cl1 U1 -169.7(5) . . . 2_666 ?
N3 U1 Cl1 U1 -6.2(7) . . . 2_666 ?
N1 U1 Cl1 U1 -178.4(3) . . . 2_666 ?
Cl1 U1 Cl1 U1 0.0 2_666 . . 2_666 ?
P1 U1 Cl1 U1 -173.66(10) . . . 2_666 ?
P2 U1 Cl1 U1 -132.0(6) . . . 2_666 ?
C1 Si1 N1 P1 116.0(11) . . . . ?
C3 Si1 N1 P1 -2.1(15) . . . . ?
C2 Si1 N1 P1 -121.9(11) . . . . ?
C1 Si1 N1 U1 -51.6(11) . . . . ?
C3 Si1 N1 U1 -169.7(11) . . . . ?
C2 Si1 N1 U1 70.5(10) . . . . ?
O1 U1 N1 P1 -96.3(5) . . . . ?
O2 U1 N1 P1 85.2(5) . . . . ?
N2 U1 N1 P1 -2.7(4) . . . . ?
N3 U1 N1 P1 -5.2(6) . . . . ?
Cl1 U1 N1 P1 171.4(5) . . . . ?
Cl1 U1 N1 P1 167.3(3) 2_666 . . . ?
P2 U1 N1 P1 -1.8(4) . . . . ?
O1 U1 N1 Si1 74.5(8) . . . . ?
O2 U1 N1 Si1 -103.9(8) . . . . ?
N2 U1 N1 Si1 168.2(9) . . . . ?
N3 U1 N1 Si1 165.6(7) . . . . ?
Cl1 U1 N1 Si1 -17.8(8) . . . . ?
Cl1 U1 N1 Si1 -21.8(13) 2_666 . . . ?
P1 U1 N1 Si1 170.9(12) . . . . ?
P2 U1 N1 Si1 169.1(8) . . . . ?
O1 U1 N2 P2 -93.3(6) . . . . ?
O2 U1 N2 P2 86.8(6) . . . . ?
N3 U1 N2 P2 -4.5(4) . . . . ?
N1 U1 N2 P2 178.1(7) . . . . ?
Cl1 U1 N2 P2 168.1(2) . . . . ?
Cl1 U1 N2 P2 4.1(8) 2_666 . . . ?
P1 U1 N2 P2 175.3(10) . . . . ?
O1 U1 N2 P1 91.4(6) . . . . ?
O2 U1 N2 P1 -88.5(6) . . . . ?
N3 U1 N2 P1 -179.9(7) . . . . ?
N1 U1 N2 P1 2.7(5) . . . . ?
Cl1 U1 N2 P1 -7.2(9) . . . . ?
Cl1 U1 N2 P1 -171.3(2) 2_666 . . . ?
P2 U1 N2 P1 -175.3(10) . . . . ?
C30 Si2 N3 P2 110.4(9) . . . . ?
C28 Si2 N3 P2 -9.0(11) . . . . ?
C29 Si2 N3 P2 -128.5(9) . . . . ?
C30 Si2 N3 U1 -61.2(9) . . . . ?
C28 Si2 N3 U1 179.4(8) . . . . ?
C29 Si2 N3 U1 59.8(9) . . . . ?
O1 U1 N3 P2 98.1(5) . . . . ?
O2 U1 N3 P2 -83.3(5) . . . . ?
N2 U1 N3 P2 4.6(4) . . . . ?
N1 U1 N3 P2 7.1(6) . . . . ?
Cl1 U1 N3 P2 -164.1(3) . . . . ?
Cl1 U1 N3 P2 -170.1(5) 2_666 . . . ?
P1 U1 N3 P2 4.5(4) . . . . ?
O1 U1 N3 Si2 -88.6(8) . . . . ?
O2 U1 N3 Si2 90.0(8) . . . . ?
N2 U1 N3 Si2 177.8(9) . . . . ?
N1 U1 N3 Si2 -179.6(7) . . . . ?
Cl1 U1 N3 Si2 9.2(13) . . . . ?
Cl1 U1 N3 Si2 3.2(7) 2_666 . . . ?
P1 U1 N3 Si2 177.8(7) . . . . ?
P2 U1 N3 Si2 173.3(11) . . . . ?
P2 N2 P1 N1 -172(2) . . . . ?
U1 N2 P1 N1 -4.0(7) . . . . ?
P2 N2 P1 C10 65(2) . . . . ?
U1 N2 P1 C10 -126.5(5) . . . . ?
P2 N2 P1 C4 -50(2) . . . . ?
U1 N2 P1 C4 117.8(5) . . . . ?
P2 N2 P1 U1 -168(3) . . . . ?
Si1 N1 P1 N2 -167.1(9) . . . . ?
U1 N1 P1 N2 3.7(6) . . . . ?
Si1 N1 P1 C10 -48.2(11) . . . . ?
U1 N1 P1 C10 122.6(5) . . . . ?
Si1 N1 P1 C4 76.0(11) . . . . ?
U1 N1 P1 C4 -113.2(5) . . . . ?
Si1 N1 P1 U1 -170.8(12) . . . . ?
O1 U1 P1 N2 -90.5(6) . . . . ?
O2 U1 P1 N2 90.4(6) . . . . ?
N3 U1 P1 N2 0.1(6) . . . . ?
N1 U1 P1 N2 -175.3(8) . . . . ?
Cl1 U1 P1 N2 175.3(6) . . . . ?
Cl1 U1 P1 N2 33.3(8) 2_666 . . . ?
P2 U1 P1 N2 2.7(6) . . . . ?
O1 U1 P1 N1 84.8(6) . . . . ?
O2 U1 P1 N1 -94.3(6) . . . . ?
N2 U1 P1 N1 175.3(8) . . . . ?
N3 U1 P1 N1 175.4(6) . . . . ?
Cl1 U1 P1 N1 -9.4(5) . . . . ?
Cl1 U1 P1 N1 -151.4(7) 2_666 . . . ?
P2 U1 P1 N1 178.0(5) . . . . ?
O1 U1 P1 C10 -9.3(7) . . . . ?
O2 U1 P1 C10 171.6(6) . . . . ?
N2 U1 P1 C10 81.2(8) . . . . ?
N3 U1 P1 C10 81.3(6) . . . . ?
N1 U1 P1 C10 -94.1(8) . . . . ?
Cl1 U1 P1 C10 -103.5(6) . . . . ?
Cl1 U1 P1 C10 114.5(7) 2_666 . . . ?
P2 U1 P1 C10 83.9(6) . . . . ?
O1 U1 P1 C4 -176.2(6) . . . . ?
O2 U1 P1 C4 4.7(6) . . . . ?
N2 U1 P1 C4 -85.7(7) . . . . ?
N3 U1 P1 C4 -85.6(5) . . . . ?
N1 U1 P1 C4 99.0(7) . . . . ?
Cl1 U1 P1 C4 89.6(5) . . . . ?
Cl1 U1 P1 C4 -52.5(8) 2_666 . . . ?
P2 U1 P1 C4 -83.1(5) . . . . ?
Si2 N3 P2 N2 180.0(8) . . . . ?
U1 N3 P2 N2 -6.1(6) . . . . ?
Si2 N3 P2 C16 -62.2(9) . . . . ?
U1 N3 P2 C16 111.8(5) . . . . ?
Si2 N3 P2 C22 65.4(10) . . . . ?
U1 N3 P2 C22 -120.7(5) . . . . ?
Si2 N3 P2 U1 -173.9(10) . . . . ?
P1 N2 P2 N3 174(2) . . . . ?
U1 N2 P2 N3 6.4(6) . . . . ?
P1 N2 P2 C16 52(2) . . . . ?
U1 N2 P2 C16 -116.4(5) . . . . ?
P1 N2 P2 C22 -64(2) . . . . ?
U1 N2 P2 C22 127.7(5) . . . . ?
P1 N2 P2 U1 168(3) . . . . ?
O1 U1 P2 N3 -83.2(6) . . . . ?
O2 U1 P2 N3 96.0(6) . . . . ?
N2 U1 P2 N3 -172.1(8) . . . . ?
N1 U1 P2 N3 -173.7(6) . . . . ?
Cl1 U1 P2 N3 140.2(8) . . . . ?
Cl1 U1 P2 N3 10.7(5) 2_666 . . . ?
P1 U1 P2 N3 -174.8(5) . . . . ?
O1 U1 P2 N2 88.9(6) . . . . ?
O2 U1 P2 N2 -91.9(6) . . . . ?
N3 U1 P2 N2 172.1(8) . . . . ?
N1 U1 P2 N2 -1.7(6) . . . . ?
Cl1 U1 P2 N2 -47.8(9) . . . . ?
Cl1 U1 P2 N2 -177.2(6) 2_666 . . . ?
P1 U1 P2 N2 -2.7(6) . . . . ?
O1 U1 P2 C16 177.1(5) . . . . ?
O2 U1 P2 C16 -3.7(5) . . . . ?
N2 U1 P2 C16 88.2(7) . . . . ?
N3 U1 P2 C16 -99.7(7) . . . . ?
N1 U1 P2 C16 86.5(5) . . . . ?
Cl1 U1 P2 C16 40.5(8) . . . . ?
Cl1 U1 P2 C16 -89.0(4) 2_666 . . . ?
P1 U1 P2 C16 85.5(4) . . . . ?
O1 U1 P2 C22 11.4(6) . . . . ?
O2 U1 P2 C22 -169.4(6) . . . . ?
N2 U1 P2 C22 -77.5(7) . . . . ?
N3 U1 P2 C22 94.6(7) . . . . ?
N1 U1 P2 C22 -79.2(5) . . . . ?
Cl1 U1 P2 C22 -125.3(7) . . . . ?
Cl1 U1 P2 C22 105.3(5) 2_666 . . . ?
P1 U1 P2 C22 -80.2(5) . . . . ?
N2 P1 C4 C5 -104.7(8) . . . . ?
N1 P1 C4 C5 10.4(9) . . . . ?
C10 P1 C4 C5 138.3(8) . . . . ?
U1 P1 C4 C5 -52.2(8) . . . . ?
N2 P1 C4 C9 66.6(8) . . . . ?
N1 P1 C4 C9 -178.3(7) . . . . ?
C10 P1 C4 C9 -50.4(8) . . . . ?
U1 P1 C4 C9 119.1(6) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
P1 C4 C5 C6 171.4(9) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
P1 C4 C9 C8 -171.1(9) . . . . ?
N2 P1 C10 C11 -139.0(8) . . . . ?
N1 P1 C10 C11 104.8(9) . . . . ?
C4 P1 C10 C11 -23.2(10) . . . . ?
U1 P1 C10 C11 168.4(6) . . . . ?
N2 P1 C10 C15 39.9(9) . . . . ?
N1 P1 C10 C15 -76.3(9) . . . . ?
C4 P1 C10 C15 155.8(7) . . . . ?
U1 P1 C10 C15 -12.7(9) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
P1 C10 C11 C12 178.9(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
P1 C10 C15 C14 -179.0(9) . . . . ?
N3 P2 C16 C17 -69.6(7) . . . . ?
N2 P2 C16 C17 43.5(7) . . . . ?
C22 P2 C16 C17 158.8(6) . . . . ?
U1 P2 C16 C17 -9.6(7) . . . . ?
N3 P2 C16 C21 112.5(7) . . . . ?
N2 P2 C16 C21 -134.5(7) . . . . ?
C22 P2 C16 C21 -19.1(8) . . . . ?
U1 P2 C16 C21 172.5(5) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
P2 C16 C17 C18 -178.1(8) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
P2 C16 C21 C20 177.9(8) . . . . ?
N3 P2 C22 C23 -176.5(8) . . . . ?
N2 P2 C22 C23 72.2(9) . . . . ?
C16 P2 C22 C23 -44.8(9) . . . . ?
U1 P2 C22 C23 122.5(7) . . . . ?
N3 P2 C22 C27 13.2(10) . . . . ?
N2 P2 C22 C27 -98.0(8) . . . . ?
C16 P2 C22 C27 144.9(8) . . . . ?
U1 P2 C22 C27 -47.7(9) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
P2 C22 C23 C24 -170.2(10) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
P2 C22 C27 C26 170.3(10) . . . . ?
C1S Cl2S C1S Cl1S 117(10) 2_575 . . . ?
Cl2S Cl2S C1S Cl1S 117(10) 2_575 . . . ?
C1S Cl2S C1S Cl2S 0.000(4) 2_575 . . 2_575 ?
