#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:58:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179736 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/32/7003255.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_7003255
loop_
_publ_author_name
'Ohde, Christian'
'Brandt, Marcus'
'Limberg, Christian'
'Döbler, Jens'
'Ziemer, Burckhard'
'Sauer, Joachim'
_publ_section_title
;
 V2O5/SiO2 surface inspired, silsesquioxane-derived oxovanadium
 complexes and their properties
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              326
_journal_paper_doi               10.1039/b714933f
_journal_year                    2008
_chemical_formula_moiety         'C35 H64 O14 Si7 V, C24 H20 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C61 H88 Cl4 O14 P Si7 V'
_chemical_formula_weight         1465.65
_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                87.33(3)
_cell_angle_beta                 88.66(3)
_cell_angle_gamma                85.85(3)
_cell_formula_units_Z            2
_cell_length_a                   10.292(3)
_cell_length_b                   14.543(4)
_cell_length_c                   24.244(6)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      5.0
_cell_volume                     3614.6(17)
_computing_cell_refinement       'IPDS2.87 (Stoe & Cie, 1997)'
_computing_data_collection       'IPDS2.87 (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS2.87 (Stoe & Cie, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device       'Stoe IPDS diffractometer'
_diffrn_measurement_method       'φ-oscill.,φ-incr.=1.2°,200 exposures'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.1718
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21258
_diffrn_reflns_theta_full        24.16
_diffrn_reflns_theta_max         24.16
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.7948
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
The correction was carried out by ABSCOR (Stoe, 1997), a modification of
DIFABS (Walker, N. & Stuart, D. (1983). Acta Cryst. A39, 158-166.
In contrary to DIFABS, ABSCOR loads F² values instead of F ones.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         10790
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.2055
_refine_ls_R_factor_gt           0.1085
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1618P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.3183
_reflns_number_gt                3992
_reflns_number_total             10790
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b714933f.txt
_cod_data_source_block           c:\ziemer\co-20\ohde9
_cod_database_code               7003255
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
C1 C 0.4250(8) 0.7777(4) 0.2501(3) 0.076(2) Uani 1 1 d . . .
H1 H 0.4743 0.7937 0.2153 0.092 Uiso 1 1 calc R . .
C2 C 0.4234(8) 0.8608(5) 0.2891(4) 0.096(3) Uani 1 1 d . . .
H2A H 0.4223 0.9201 0.2673 0.115 Uiso 1 1 calc R . .
H2B H 0.3460 0.8617 0.3141 0.115 Uiso 1 1 calc R . .
C3 C 0.5471(10) 0.8446(7) 0.3214(5) 0.126(4) Uani 1 1 d . . .
H3A H 0.6120 0.8874 0.3073 0.152 Uiso 1 1 calc R . .
H3B H 0.5289 0.8560 0.3608 0.152 Uiso 1 1 calc R . .
C4 C 0.5993(12) 0.7467(9) 0.3151(6) 0.176(5) Uani 1 1 d . . .
H4A H 0.6849 0.7451 0.2956 0.211 Uiso 1 1 calc R . .
H4B H 0.6109 0.7150 0.3519 0.211 Uiso 1 1 calc R . .
C5 C 0.5060(8) 0.7000(5) 0.2833(4) 0.086(3) Uani 1 1 d . . .
H5A H 0.4484 0.6648 0.3084 0.103 Uiso 1 1 calc R . .
H5B H 0.5524 0.6568 0.2579 0.103 Uiso 1 1 calc R . .
C6 C -0.1302(10) 0.4603(5) 0.2686(4) 0.130(4) Uani 1 1 d D . .
H6 H -0.1135 0.4714 0.3081 0.155 Uiso 1 1 d R . .
C7 C -0.0825(12) 0.3788(6) 0.2321(5) 0.224(7) Uani 1 1 d D . .
H7A H -0.0440 0.3611 0.2685 0.269 Uiso 1 1 d R . .
H7B H -0.0108 0.3868 0.2048 0.269 Uiso 1 1 d R . .
C8 C -0.1705(11) 0.2996(6) 0.2514(5) 0.179(6) Uani 1 1 d D . .
H8A H -0.1949 0.3048 0.2121 0.215 Uiso 1 1 d R . .
H8B H -0.1381 0.2359 0.2627 0.215 Uiso 1 1 d R . .
C9 C -0.2863(12) 0.3451(7) 0.2822(7) 0.211(7) Uani 1 1 d D . .
H9A H -0.2676 0.3224 0.3206 0.253 Uiso 1 1 d R . .
H9B H -0.3741 0.3273 0.2731 0.253 Uiso 1 1 d R . .
C10 C -0.2637(11) 0.4532(6) 0.2824(7) 0.213(8) Uani 1 1 d D . .
H10A H -0.3123 0.4799 0.2500 0.255 Uiso 1 1 d R . .
H10B H -0.3003 0.4816 0.3162 0.255 Uiso 1 1 d R . .
C11 C -0.2707(9) 0.9835(5) 0.1431(3) 0.092(3) Uani 1 1 d . . .
H11 H -0.2811 0.9612 0.1052 0.111 Uiso 1 1 calc R . .
C12 C -0.4079(9) 0.9980(6) 0.1706(5) 0.109(3) Uani 1 1 d . . .
H12A H -0.4703 0.9608 0.1527 0.131 Uiso 1 1 calc R . .
H12B H -0.4045 0.9788 0.2103 0.131 Uiso 1 1 calc R . .
C13 C -0.4497(10) 1.0986(5) 0.1638(4) 0.112(3) Uani 1 1 d . . .
H13A H -0.4554 1.1270 0.2001 0.134 Uiso 1 1 calc R . .
H13B H -0.5364 1.1070 0.1466 0.134 Uiso 1 1 calc R . .
C14 C -0.3498(9) 1.1427(6) 0.1274(5) 0.116(4) Uani 1 1 d . . .
H14A H -0.3391 1.2067 0.1378 0.139 Uiso 1 1 calc R . .
H14B H -0.3740 1.1435 0.0881 0.139 Uiso 1 1 calc R . .
C15 C -0.2281(9) 1.0820(5) 0.1377(4) 0.106(3) Uani 1 1 d . . .
H15A H -0.1868 1.0983 0.1721 0.127 Uiso 1 1 calc R . .
H15B H -0.1649 1.0886 0.1066 0.127 Uiso 1 1 calc R . .
C16 C 0.3126(11) 0.4717(6) 0.1662(4) 0.152(4) Uani 1 1 d . . .
H16 H 0.3843 0.5007 0.1447 0.182 Uiso 1 1 calc R . .
C17 C 0.3791(13) 0.4314(7) 0.2096(5) 0.168(5) Uani 1 1 d . . .
H17A H 0.3190 0.4172 0.2408 0.201 Uiso 1 1 calc R . .
H17B H 0.4442 0.4723 0.2223 0.201 Uiso 1 1 calc R . .
C18 C 0.4477(15) 0.3410(8) 0.1873(6) 0.192(6) Uani 1 1 d . . .
H18A H 0.5415 0.3476 0.1796 0.231 Uiso 1 1 calc R . .
H18B H 0.4378 0.2878 0.2137 0.231 Uiso 1 1 calc R . .
C19 C 0.3761(15) 0.3304(7) 0.1353(5) 0.232(6) Uani 1 1 d . . .
H19A H 0.4376 0.3305 0.1033 0.278 Uiso 1 1 calc R . .
H19B H 0.3345 0.2710 0.1372 0.278 Uiso 1 1 calc R . .
C20 C 0.2756(15) 0.4079(8) 0.1286(6) 0.256(6) Uani 1 1 d . . .
H20A H 0.2763 0.4348 0.0903 0.307 Uiso 1 1 calc R . .
H20B H 0.1877 0.3876 0.1379 0.307 Uiso 1 1 calc R . .
C21 C -0.3588(7) 0.6810(5) 0.1186(3) 0.075(2) Uani 1 1 d . . .
H21 H -0.4252 0.6747 0.1490 0.090 Uiso 1 1 calc R . .
C22 C -0.3558(8) 0.5955(5) 0.0838(4) 0.101(3) Uani 1 1 d . . .
H22A H -0.2678 0.5824 0.0673 0.122 Uiso 1 1 calc R . .
H22B H -0.3792 0.5409 0.1068 0.122 Uiso 1 1 calc R . .
C23 C -0.4528(13) 0.6174(7) 0.0398(4) 0.142(4) Uani 1 1 d . . .
H23A H -0.5341 0.5873 0.0494 0.170 Uiso 1 1 calc R . .
H23B H -0.4181 0.5943 0.0043 0.170 Uiso 1 1 calc R . .
C24 C -0.4800(12) 0.7195(8) 0.0349(5) 0.181(5) Uani 1 1 d . . .
H24A H -0.4522 0.7434 -0.0021 0.217 Uiso 1 1 calc R . .
H24B H -0.5745 0.7357 0.0399 0.217 Uiso 1 1 calc R . .
C25 C -0.4064(9) 0.7601(5) 0.0783(4) 0.103(3) Uani 1 1 d . . .
H25A H -0.4632 0.8064 0.0979 0.123 Uiso 1 1 calc R . .
H25B H -0.3313 0.7910 0.0617 0.123 Uiso 1 1 calc R . .
C26 C 0.2143(8) 0.9789(9) 0.1076(4) 0.182(6) Uani 1 1 d D . .
H26 H 0.2487 1.0141 0.1378 0.218 Uiso 1 1 d R . .
C27 C 0.1175(11) 1.0366(9) 0.0684(6) 0.255(10) Uani 1 1 d D . .
H27A H 0.0721 1.0881 0.0881 0.305 Uiso 1 1 d R . .
H27B H 0.0545 1.0014 0.0493 0.305 Uiso 1 1 d R . .
C28 C 0.2111(14) 1.0805(9) 0.0246(6) 0.397(12) Uani 1 1 d D . .
H28A H 0.1799 1.1177 -0.0083 0.476 Uiso 1 1 d R . .
H28B H 0.2725 1.1155 0.0448 0.476 Uiso 1 1 d R . .
C29 C 0.3205(17) 1.0137(12) 0.0166(4) 0.474(16) Uani 1 1 d D . .
H29A H 0.4012 1.0216 -0.0057 0.569 Uiso 1 1 d R . .
H29B H 0.2594 0.9829 -0.0062 0.569 Uiso 1 1 d R . .
C30 C 0.3274(13) 0.9487(9) 0.0673(6) 0.218(8) Uani 1 1 d D . .
H30A H 0.4142 0.9602 0.0811 0.262 Uiso 1 1 d R . .
H30B H 0.3258 0.8824 0.0599 0.262 Uiso 1 1 d R . .
C31 C 0.0594(11) 0.6567(13) 0.0062(4) 0.229(7) Uani 1 1 d D . .
H31 H 0.0007 0.6052 0.0042 0.275 Uiso 1 1 calc R . .
C32 C 0.1871(15) 0.6254(14) -0.0168(5) 0.311(10) Uani 1 1 d D . .
H32A H 0.2186 0.5634 -0.0020 0.373 Uiso 1 1 calc R . .
H32B H 0.2540 0.6700 -0.0123 0.373 Uiso 1 1 calc R . .
C33 C 0.140(2) 0.6246(9) -0.0769(4) 0.281(9) Uani 1 1 d . . .
H33A H 0.2148 0.6270 -0.1031 0.337 Uiso 1 1 calc R . .
H33B H 0.0965 0.5671 -0.0824 0.337 Uiso 1 1 calc R . .
C34 C 0.0521(18) 0.7011(9) -0.0869(4) 0.205(7) Uani 1 1 d . . .
H34A H -0.0232 0.6840 -0.1079 0.246 Uiso 1 1 calc R . .
H34B H 0.0950 0.7508 -0.1079 0.246 Uiso 1 1 calc R . .
C35 C 0.0080(16) 0.7322(11) -0.0291(4) 0.198(7) Uani 1 1 d . . .
H35A H 0.0453 0.7907 -0.0206 0.238 Uiso 1 1 calc R . .
H35B H -0.0882 0.7402 -0.0258 0.238 Uiso 1 1 calc R . .
C36 C 0.3314(7) 0.3253(4) 0.3729(2) 0.0591(18) Uani 1 1 d . . .
C37 C 0.2063(8) 0.3698(4) 0.3673(3) 0.082(2) Uani 1 1 d . . .
H37 H 0.1319 0.3347 0.3675 0.098 Uiso 1 1 calc R . .
C38 C 0.1921(8) 0.4653(5) 0.3615(4) 0.091(3) Uani 1 1 d . . .
H38 H 0.1077 0.4958 0.3584 0.109 Uiso 1 1 calc R . .
C39 C 0.2973(8) 0.5146(5) 0.3603(3) 0.084(2) Uani 1 1 d . . .
H39 H 0.2858 0.5798 0.3553 0.101 Uiso 1 1 calc R . .
C40 C 0.4195(10) 0.4745(6) 0.3659(4) 0.106(3) Uani 1 1 d . . .
H40 H 0.4925 0.5110 0.3651 0.127 Uiso 1 1 calc R . .
C41 C 0.4365(8) 0.3777(5) 0.3728(4) 0.090(3) Uani 1 1 d . . .
H41 H 0.5214 0.3487 0.3775 0.108 Uiso 1 1 calc R . .
C42 C 0.2472(8) 0.1526(4) 0.3371(3) 0.078(2) Uani 1 1 d . . .
C43 C 0.1938(8) 0.0705(6) 0.3551(5) 0.105(3) Uani 1 1 d . . .
H43 H 0.2072 0.0448 0.3915 0.126 Uiso 1 1 calc R . .
C44 C 0.1200(11) 0.0279(6) 0.3176(5) 0.128(4) Uani 1 1 d . . .
H44 H 0.0782 -0.0260 0.3292 0.153 Uiso 1 1 calc R . .
C45 C 0.1063(10) 0.0620(6) 0.2642(4) 0.116(3) Uani 1 1 d . . .
H45 H 0.0632 0.0280 0.2385 0.140 Uiso 1 1 calc R . .
C46 C 0.1536(12) 0.1434(7) 0.2477(4) 0.146(4) Uani 1 1 d . . .
H46 H 0.1373 0.1705 0.2119 0.175 Uiso 1 1 calc R . .
C47 C 0.2291(11) 0.1871(6) 0.2865(4) 0.121(4) Uani 1 1 d . . .
H47 H 0.2672 0.2427 0.2753 0.145 Uiso 1 1 calc R . .
C48 C 0.3078(9) 0.1770(5) 0.4556(3) 0.083(2) Uani 1 1 d . . .
C49 C 0.2307(11) 0.2326(7) 0.4864(3) 0.119(4) Uani 1 1 d . . .
H49 H 0.2012 0.2915 0.4711 0.143 Uiso 1 1 calc R . .
C50 C 0.1912(12) 0.2079(8) 0.5404(4) 0.165(4) Uani 1 1 d . . .
H50 H 0.1280 0.2461 0.5594 0.198 Uiso 1 1 calc R . .
C51 C 0.2423(11) 0.1313(7) 0.5647(4) 0.119(4) Uani 1 1 d . . .
H51 H 0.2218 0.1173 0.6024 0.143 Uiso 1 1 calc R . .
C52 C 0.3229(10) 0.0730(7) 0.5367(3) 0.118(4) Uani 1 1 d . . .
H52 H 0.3553 0.0161 0.5539 0.141 Uiso 1 1 calc R . .
C53 C 0.3593(9) 0.0959(6) 0.4819(3) 0.099(3) Uani 1 1 d . . .
H53 H 0.4196 0.0558 0.4627 0.119 Uiso 1 1 calc R . .
C54 C 0.5143(8) 0.1633(5) 0.3751(3) 0.075(2) Uani 1 1 d . . .
C55 C 0.6113(9) 0.1868(6) 0.4111(4) 0.095(3) Uani 1 1 d . . .
H55 H 0.5866 0.2225 0.4419 0.114 Uiso 1 1 calc R . .
C56 C 0.7439(11) 0.1586(7) 0.4024(4) 0.118(4) Uani 1 1 d . . .
H56 H 0.8082 0.1754 0.4269 0.142 Uiso 1 1 calc R . .
C57 C 0.7777(10) 0.1069(7) 0.3583(4) 0.116(4) Uani 1 1 d . . .
H57 H 0.8667 0.0879 0.3515 0.139 Uiso 1 1 calc R . .
C58 C 0.6834(10) 0.0817(5) 0.3234(4) 0.098(3) Uani 1 1 d . . .
H58 H 0.7075 0.0417 0.2944 0.118 Uiso 1 1 calc R . .
C59 C 0.5566(9) 0.1134(4) 0.3299(3) 0.079(2) Uani 1 1 d . . .
H59 H 0.4956 0.1009 0.3029 0.095 Uiso 1 1 calc R . .
C60 C 0.2931(13) 0.7394(8) 0.4328(8) 0.106(6) Uiso 0.50 1 d PD . .
H60A H 0.2241 0.7061 0.4525 0.127 Uiso 0.50 1 calc PR . .
H60B H 0.2845 0.7307 0.3928 0.127 Uiso 0.50 1 calc PR . .
C61 C 0.0959(11) 0.8615(9) 0.4538(7) 0.107(6) Uiso 0.50 1 d PD . .
H61A H 0.0557 0.8596 0.4172 0.129 Uiso 0.50 1 calc PR . .
H61B H 0.0727 0.8060 0.4760 0.129 Uiso 0.50 1 calc PR . .
C62 C -0.355(4) 0.409(3) 0.4960(16) 0.144(12) Uiso 0.33 1 d P . .
C63 C -0.158(4) 0.520(3) 0.4352(17) 0.155(12) Uiso 0.33 1 d PU . .
C64 C -0.136(6) 0.445(4) 0.494(3) 0.238(16) Uiso 0.33 1 d PU A .
O1 O -0.0497(5) 0.8212(3) 0.3256(2) 0.0924(17) Uani 1 1 d . . .
O2 O 0.0545(7) 0.6826(4) 0.3875(2) 0.107(2) Uani 1 1 d . . .
O3 O 0.1754(5) 0.7359(4) 0.2874(2) 0.1035(19) Uani 1 1 d . . .
O4 O -0.0619(6) 0.6371(4) 0.2920(2) 0.1034(19) Uani 1 1 d . . .
O5 O -0.1575(5) 0.9277(3) 0.2448(2) 0.0842(15) Uani 1 1 d . . .
H5 H -0.105(7) 0.884(5) 0.264(3) 0.101 Uiso 1 1 d . . .
O6 O 0.2737(5) 0.6533(3) 0.2002(2) 0.0907(17) Uani 1 1 d . . .
O7 O 0.2001(7) 0.8287(4) 0.1911(2) 0.146(2) Uani 1 1 d . . .
O8 O 0.0749(6) 0.5500(3) 0.2153(2) 0.0952(18) Uani 1 1 d . . .
O9 O -0.1648(6) 0.6179(3) 0.1956(2) 0.0900(17) Uani 1 1 d . . .
O10 O -0.2037(5) 0.7967(3) 0.1772(2) 0.0799(15) Uani 1 1 d . . .
O11 O -0.0148(6) 0.9063(4) 0.1530(3) 0.113(2) Uani 1 1 d . . .
O12 O 0.1413(6) 0.6095(4) 0.1155(2) 0.111(2) Uani 1 1 d . . .
O13 O -0.0898(5) 0.6964(3) 0.10020(19) 0.0853(16) Uani 1 1 d U . .
O14 O 0.1222(6) 0.7861(5) 0.0928(2) 0.106(2) Uani 1 1 d . . .
P P 0.3476(2) 0.20357(12) 0.38470(7) 0.0705(6) Uani 1 1 d . . .
Si1 Si 0.2635(2) 0.74909(14) 0.23232(8) 0.0776(6) Uani 1 1 d . . .
Si2 Si -0.0698(3) 0.56925(13) 0.24154(9) 0.0816(7) Uani 1 1 d . . .
Si3 Si -0.1569(2) 0.90022(12) 0.18082(8) 0.0714(6) Uani 1 1 d . . .
Si4 Si 0.1951(2) 0.57412(15) 0.17525(9) 0.0938(7) Uani 1 1 d . . .
Si5 Si -0.2011(2) 0.69911(12) 0.14886(8) 0.0688(6) Uani 1 1 d U . .
Si6 Si 0.1286(3) 0.86822(19) 0.13603(10) 0.0990(8) Uani 1 1 d . . .
Si7 Si 0.0606(3) 0.6914(2) 0.08113(8) 0.1033(9) Uani 1 1 d U . .
V V 0.02558(13) 0.72141(8) 0.32489(5) 0.0738(4) Uani 1 1 d . . .
Cl1 Cl 0.2671(4) 0.8582(2) 0.44486(11) 0.1453(12) Uani 1 1 d D . .
Cl2 Cl 0.0310(8) 0.9607(5) 0.4867(3) 0.181(3) Uiso 0.50 1 d PD . .
Cl3 Cl 0.4447(5) 0.6902(3) 0.4536(2) 0.1119(15) Uiso 0.50 1 d PD . .
Cl4S Cl -0.177(2) 0.3495(11) 0.4463(11) 0.274(11) Uiso 0.264(6) 1 d PDU A 2
Cl4 Cl -0.1005(10) 0.3885(7) 0.4467(5) 0.305(5) Uiso 0.736(6) 1 d PDU A 1
Cl5 Cl -0.2948(10) 0.5419(7) 0.4652(5) 0.314(5) Uiso 0.736(6) 1 d PDU A 1
Cl5S Cl -0.097(2) 0.5353(12) 0.4699(11) 0.274(10) Uiso 0.264(6) 1 d PDU 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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
C5 C1 C2 102.5(6) . . ?
C5 C1 Si1 114.8(5) . . ?
C2 C1 Si1 113.0(5) . . ?
C5 C1 H1 108.8 . . ?
C2 C1 H1 108.8 . . ?
Si1 C1 H1 108.8 . . ?
C3 C2 C1 104.9(7) . . ?
C3 C2 H2A 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C3 C2 H2B 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.8 . . ?
C4 C3 C2 108.4(8) . . ?
C4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C5 C4 C3 108.3(9) . . ?
C5 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C4 C5 C1 106.1(7) . . ?
C4 C5 H5A 110.5 . . ?
C1 C5 H5A 110.5 . . ?
C4 C5 H5B 110.5 . . ?
C1 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C10 C6 C7 108.9(8) . . ?
C10 C6 Si2 121.3(7) . . ?
C7 C6 Si2 111.4(7) . . ?
C10 C6 H6 89.2 . . ?
C7 C6 H6 130.7 . . ?
Si2 C6 H6 95.0 . . ?
C6 C7 C8 104.0(8) . . ?
C6 C7 H7A 76.6 . . ?
C8 C7 H7A 80.1 . . ?
C6 C7 H7B 119.5 . . ?
C8 C7 H7B 136.5 . . ?
H7A C7 H7B 108.4 . . ?
C9 C8 C7 106.4(7) . . ?
C9 C8 H8A 104.9 . . ?
C7 C8 H8A 81.9 . . ?
C9 C8 H8B 119.3 . . ?
C7 C8 H8B 125.0 . . ?
H8A C8 H8B 111.7 . . ?
C8 C9 C10 106.6(8) . . ?
C8 C9 H9A 100.7 . . ?
C10 C9 H9A 103.9 . . ?
C8 C9 H9B 117.5 . . ?
C10 C9 H9B 117.8 . . ?
H9A C9 H9B 108.1 . . ?
C6 C10 C9 105.7(8) . . ?
C6 C10 H10A 105.8 . . ?
C9 C10 H10A 103.8 . . ?
C6 C10 H10B 119.2 . . ?
C9 C10 H10B 111.9 . . ?
H10A C10 H10B 109.2 . . ?
C15 C11 C12 101.9(6) . . ?
C15 C11 Si3 114.8(6) . . ?
C12 C11 Si3 114.7(6) . . ?
C15 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
Si3 C11 H11 108.3 . . ?
C13 C12 C11 107.4(7) . . ?
C13 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C12 C13 C14 107.4(8) . . ?
C12 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C13 C14 C15 103.3(7) . . ?
C13 C14 H14A 111.1 . . ?
C15 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C15 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
C14 C15 C11 105.9(7) . . ?
C14 C15 H15A 110.6 . . ?
C11 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
C11 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C17 C16 C20 113.1(9) . . ?
C17 C16 Si4 121.0(7) . . ?
C20 C16 Si4 115.5(8) . . ?
C17 C16 H16 100.8 . . ?
C20 C16 H16 100.8 . . ?
Si4 C16 H16 100.8 . . ?
C16 C17 C18 105.0(10) . . ?
C16 C17 H17A 110.7 . . ?
C18 C17 H17A 110.7 . . ?
C16 C17 H17B 110.7 . . ?
C18 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C19 C18 C17 102.3(10) . . ?
C19 C18 H18A 111.3 . . ?
C17 C18 H18A 111.3 . . ?
C19 C18 H18B 111.3 . . ?
C17 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
C20 C19 C18 108.8(9) . . ?
C20 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C16 C20 C19 103.4(11) . . ?
C16 C20 H20A 111.1 . . ?
C19 C20 H20A 111.1 . . ?
C16 C20 H20B 111.1 . . ?
C19 C20 H20B 111.1 . . ?
H20A C20 H20B 109.0 . . ?
C22 C21 C25 103.7(6) . . ?
C22 C21 Si5 113.6(5) . . ?
C25 C21 Si5 113.0(5) . . ?
C22 C21 H21 108.8 . . ?
C25 C21 H21 108.8 . . ?
Si5 C21 H21 108.8 . . ?
C23 C22 C21 106.1(7) . . ?
C23 C22 H22A 110.5 . . ?
C21 C22 H22A 110.5 . . ?
C23 C22 H22B 110.5 . . ?
C21 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C22 C23 C24 108.5(8) . . ?
C22 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
C22 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C25 C24 C23 107.7(8) . . ?
C25 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C24 C25 C21 107.3(7) . . ?
C24 C25 H25A 110.3 . . ?
C21 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
C21 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
C30 C26 C27 102.4(8) . . ?
C30 C26 Si6 109.0(9) . . ?
C27 C26 Si6 108.1(7) . . ?
C30 C26 H26 109.7 . . ?
C27 C26 H26 114.7 . . ?
Si6 C26 H26 112.3 . . ?
C28 C27 C26 102.5(8) . . ?
C28 C27 H27A 106.9 . . ?
C26 C27 H27A 110.5 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 116.2 . . ?
H27A C27 H27B 110.8 . . ?
C29 C28 C27 107.1(10) . . ?
C29 C28 H28A 117.1 . . ?
C27 C28 H28A 123.1 . . ?
C29 C28 H28B 86.0 . . ?
C27 C28 H28B 107.5 . . ?
H28A C28 H28B 109.5 . . ?
C28 C29 C30 107.5(10) . . ?
C28 C29 H29A 128.1 . . ?
C30 C29 H29A 118.5 . . ?
C28 C29 H29B 84.3 . . ?
C30 C29 H29B 100.7 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C26 108.2(9) . . ?
C29 C30 H30A 100.6 . . ?
C26 C30 H30A 113.0 . . ?
C29 C30 H30B 115.1 . . ?
C26 C30 H30B 110.7 . . ?
H30A C30 H30B 109.0 . . ?
C35 C31 C32 107.3(12) . . ?
C35 C31 Si7 110.8(11) . . ?
C32 C31 Si7 114.8(8) . . ?
C35 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
Si7 C31 H31 107.8 . . ?
C31 C32 C33 94.6(11) . . ?
C31 C32 H32A 112.7 . . ?
C33 C32 H32A 112.8 . . ?
C31 C32 H32B 112.9 . . ?
C33 C32 H32B 112.9 . . ?
H32A C32 H32B 110.3 . . ?
C34 C33 C32 108.9(10) . . ?
C34 C33 H33A 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 C35 104.9(10) . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
C35 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C31 C35 C34 102.2(11) . . ?
C31 C35 H35A 111.4 . . ?
C34 C35 H35A 111.3 . . ?
C31 C35 H35B 111.3 . . ?
C34 C35 H35B 111.3 . . ?
H35A C35 H35B 109.2 . . ?
C41 C36 C37 118.9(6) . . ?
C41 C36 P 121.8(5) . . ?
C37 C36 P 119.1(5) . . ?
C38 C37 C36 119.5(7) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 120.1(8) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 122.2(8) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C41 118.8(9) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C36 C41 C40 120.4(8) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C47 C42 C43 120.8(8) . . ?
C47 C42 P 122.4(6) . . ?
C43 C42 P 116.7(7) . . ?
C44 C43 C42 117.3(9) . . ?
C44 C43 H43 121.4 . . ?
C42 C43 H43 121.4 . . ?
C45 C44 C43 121.6(10) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 120.7(9) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 117.3(9) . . ?
C45 C46 H46 121.3 . . ?
C47 C46 H46 121.3 . . ?
C42 C47 C46 122.0(9) . . ?
C42 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C49 C48 C53 116.2(7) . . ?
C49 C48 P 123.3(6) . . ?
C53 C48 P 120.5(6) . . ?
C48 C49 C50 122.9(9) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C51 C50 C49 119.5(9) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.7(9) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C53 119.8(9) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C48 C53 C52 120.5(8) . . ?
C48 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C59 C54 C55 116.5(8) . . ?
C59 C54 P 122.0(6) . . ?
C55 C54 P 121.3(6) . . ?
C56 C55 C54 121.7(8) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C57 C56 C55 118.5(10) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C56 C57 C58 120.4(10) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C59 C58 C57 121.0(8) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C54 121.5(8) . . ?
C58 C59 H59 119.2 . . ?
C54 C59 H59 119.2 . . ?
Cl3 C60 Cl1 114.1(8) . . ?
Cl3 C60 H60A 108.7 . . ?
Cl1 C60 H60A 108.7 . . ?
Cl3 C60 H60B 108.7 . . ?
Cl1 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
Cl2 C61 Cl1 112.9(8) . . ?
Cl2 C61 H61A 109.0 . . ?
Cl1 C61 H61A 109.0 . . ?
Cl2 C61 H61B 109.0 . . ?
Cl1 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
Si1 O3 V 154.3(4) . . ?
Si2 O4 V 148.1(4) . . ?
Si3 O5 H5 108(5) . . ?
Si4 O6 Si1 146.0(4) . . ?
Si6 O7 Si1 154.9(4) . . ?
Si4 O8 Si2 153.7(4) . . ?
Si2 O9 Si5 151.6(4) . . ?
Si5 O10 Si3 151.9(4) . . ?
Si6 O11 Si3 155.3(4) . . ?
Si4 O12 Si7 145.4(4) . . ?
Si7 O13 Si5 150.2(3) . . ?
Si7 O14 Si6 145.4(4) . . ?
C36 P C42 108.5(3) . . ?
C36 P C54 109.4(3) . . ?
C42 P C54 110.5(3) . . ?
C36 P C48 108.6(3) . . ?
C42 P C48 113.8(4) . . ?
C54 P C48 106.0(4) . . ?
O7 Si1 O3 111.6(4) . . ?
O7 Si1 O6 107.8(3) . . ?
O3 Si1 O6 108.8(3) . . ?
O7 Si1 C1 109.2(4) . . ?
O3 Si1 C1 110.0(3) . . ?
O6 Si1 C1 109.4(3) . . ?
O9 Si2 O4 109.2(3) . . ?
O9 Si2 O8 109.9(3) . . ?
O4 Si2 O8 108.6(3) . . ?
O9 Si2 C6 111.1(4) . . ?
O4 Si2 C6 108.6(4) . . ?
O8 Si2 C6 109.5(4) . . ?
O11 Si3 O5 111.0(3) . . ?
O11 Si3 O10 110.0(3) . . ?
O5 Si3 O10 109.4(3) . . ?
O11 Si3 C11 108.2(4) . . ?
O5 Si3 C11 108.2(3) . . ?
O10 Si3 C11 110.0(3) . . ?
O6 Si4 O8 110.5(3) . . ?
O6 Si4 O12 109.1(3) . . ?
O8 Si4 O12 109.4(3) . . ?
O6 Si4 C16 107.4(4) . . ?
O8 Si4 C16 111.9(4) . . ?
O12 Si4 C16 108.5(4) . . ?
O10 Si5 O13 108.8(3) . . ?
O10 Si5 O9 108.4(3) . . ?
O13 Si5 O9 109.4(3) . . ?
O10 Si5 C21 111.6(3) . . ?
O13 Si5 C21 108.7(3) . . ?
O9 Si5 C21 109.9(3) . . ?
O11 Si6 O7 107.8(4) . . ?
O11 Si6 O14 109.9(4) . . ?
O7 Si6 O14 109.9(3) . . ?
O11 Si6 C26 104.4(4) . . ?
O7 Si6 C26 108.7(4) . . ?
O14 Si6 C26 115.7(4) . . ?
O14 Si7 O13 110.0(3) . . ?
O14 Si7 O12 108.0(3) . . ?
O13 Si7 O12 110.2(3) . . ?
O14 Si7 C31 117.2(6) . . ?
O13 Si7 C31 104.2(4) . . ?
O12 Si7 C31 107.1(5) . . ?
O1 V O2 110.0(3) . . ?
O1 V O3 106.2(3) . . ?
O2 V O3 110.3(3) . . ?
O1 V O4 113.9(3) . . ?
O2 V O4 107.5(3) . . ?
O3 V O4 108.8(3) . . ?
C60 Cl1 C61 97.4(6) . . ?
Cl2 Cl2 C61 176.0(10) 2_576 . ?
C60 Cl3 C62 90.9(12) . 2_566 ?
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
C1 C5 1.559(10) . ?
C1 C2 1.568(10) . ?
C1 Si1 1.809(8) . ?
C1 H1 1.0000 . ?
C2 C3 1.508(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.499(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.467(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C10 1.416(14) . ?
C6 C7 1.556(11) . ?
C6 Si2 1.831(8) . ?
C6 H6 1.0000 . ?
C7 C8 1.563(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.519(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.606(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.527(11) . ?
C11 C12 1.552(12) . ?
C11 Si3 1.848(8) . ?
C11 H11 1.0000 . ?
C12 C13 1.497(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.499(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.499(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.356(14) . ?
C16 C20 1.408(14) . ?
C16 Si4 1.867(9) . ?
C16 H16 1.0000 . ?
C17 C18 1.560(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.493(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.479(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.533(10) . ?
C21 C25 1.534(10) . ?
C21 Si5 1.838(8) . ?
C21 H21 1.0000 . ?
C22 C23 1.485(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.490(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.480(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C30 1.553(16) . ?
C26 C27 1.564(12) . ?
C26 Si6 1.979(12) . ?
C26 H26 1.0000 . ?
C27 C28 1.562(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.448(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.517(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C35 1.438(18) . ?
C31 C32 1.466(14) . ?
C31 Si7 1.909(11) . ?
C31 H31 1.0000 . ?
C32 C33 1.549(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.39(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.539(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.368(11) . ?
C36 C37 1.405(10) . ?
C36 P 1.777(6) . ?
C37 C38 1.387(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.341(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.354(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.408(11) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.318(11) . ?
C42 C43 1.397(11) . ?
C42 P 1.786(8) . ?
C43 C44 1.394(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.352(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.432(13) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.333(12) . ?
C48 C53 1.391(11) . ?
C48 P 1.789(8) . ?
C49 C50 1.400(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.315(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.339(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.403(12) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.386(10) . ?
C54 C55 1.413(11) . ?
C54 P 1.786(8) . ?
C55 C56 1.410(13) . ?
C55 H55 0.9500 . ?
C56 C57 1.360(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(13) . ?
C57 H57 0.9500 . ?
C58 C59 1.360(12) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 Cl3 1.745(12) . ?
C60 Cl1 1.766(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 Cl2 1.763(13) . ?
C61 Cl1 1.767(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
O1 V 1.596(5) . ?
O2 V 1.621(5) . ?
O3 Si1 1.609(6) . ?
O3 V 1.791(6) . ?
O4 Si2 1.615(5) . ?
O4 V 1.797(5) . ?
O5 Si3 1.620(5) . ?
O5 H5 0.92(8) . ?
O6 Si4 1.603(6) . ?
O6 Si1 1.623(5) . ?
O7 Si6 1.602(6) . ?
O7 Si1 1.606(6) . ?
O8 Si4 1.604(6) . ?
O8 Si2 1.616(6) . ?
O9 Si2 1.604(5) . ?
O9 Si5 1.629(5) . ?
O10 Si5 1.604(4) . ?
O10 Si3 1.620(5) . ?
O11 Si6 1.590(7) . ?
O11 Si3 1.603(7) . ?
O12 Si4 1.612(6) . ?
O12 Si7 1.612(6) . ?
O13 Si7 1.603(6) . ?
O13 Si5 1.625(6) . ?
O14 Si7 1.597(7) . ?
O14 Si6 1.630(7) . ?
Cl2 Cl2 1.441(14) 2_576 ?
Cl3 C62 2.10(4) 2_566 ?
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
C5 C1 C2 C3 28.0(9) . . . . ?
Si1 C1 C2 C3 152.1(6) . . . . ?
C1 C2 C3 C4 -15.5(11) . . . . ?
C2 C3 C4 C5 -4.3(14) . . . . ?
C3 C4 C5 C1 22.5(12) . . . . ?
C2 C1 C5 C4 -31.1(10) . . . . ?
Si1 C1 C5 C4 -154.0(7) . . . . ?
C10 C6 C7 C8 -29.2(13) . . . . ?
Si2 C6 C7 C8 -165.7(8) . . . . ?
C6 C7 C8 C9 17.3(14) . . . . ?
C7 C8 C9 C10 -1.5(15) . . . . ?
C7 C6 C10 C9 28.2(14) . . . . ?
Si2 C6 C10 C9 159.5(9) . . . . ?
C8 C9 C10 C6 -16.6(16) . . . . ?
C15 C11 C12 C13 16.3(10) . . . . ?
Si3 C11 C12 C13 140.9(7) . . . . ?
C11 C12 C13 C14 6.7(11) . . . . ?
C12 C13 C14 C15 -27.4(11) . . . . ?
C13 C14 C15 C11 38.3(10) . . . . ?
C12 C11 C15 C14 -33.6(10) . . . . ?
Si3 C11 C15 C14 -158.2(7) . . . . ?
C20 C16 C17 C18 27.7(16) . . . . ?
Si4 C16 C17 C18 171.1(9) . . . . ?
C16 C17 C18 C19 -15.7(15) . . . . ?
C17 C18 C19 C20 0.0(16) . . . . ?
C17 C16 C20 C19 -27.5(17) . . . . ?
Si4 C16 C20 C19 -173.0(9) . . . . ?
C18 C19 C20 C16 15.0(17) . . . . ?
C25 C21 C22 C23 -25.9(9) . . . . ?
Si5 C21 C22 C23 -148.9(7) . . . . ?
C21 C22 C23 C24 18.8(12) . . . . ?
C22 C23 C24 C25 -3.7(13) . . . . ?
C23 C24 C25 C21 -13.0(12) . . . . ?
C22 C21 C25 C24 23.9(10) . . . . ?
Si5 C21 C25 C24 147.3(7) . . . . ?
C30 C26 C27 C28 -32.4(14) . . . . ?
Si6 C26 C27 C28 -147.4(9) . . . . ?
C26 C27 C28 C29 34.5(16) . . . . ?
C27 C28 C29 C30 -21.8(19) . . . . ?
C28 C29 C30 C26 0.3(19) . . . . ?
C27 C26 C30 C29 20.7(15) . . . . ?
Si6 C26 C30 C29 135.1(11) . . . . ?
C35 C31 C32 C33 -46.4(16) . . . . ?
Si7 C31 C32 C33 -170.1(11) . . . . ?
C31 C32 C33 C34 39.2(19) . . . . ?
C32 C33 C34 C35 -18(2) . . . . ?
C32 C31 C35 C34 38.0(17) . . . . ?
Si7 C31 C35 C34 164.1(10) . . . . ?
C33 C34 C35 C31 -10.6(18) . . . . ?
C41 C36 C37 C38 0.5(11) . . . . ?
P C36 C37 C38 176.0(6) . . . . ?
C36 C37 C38 C39 1.2(13) . . . . ?
C37 C38 C39 C40 -1.6(14) . . . . ?
C38 C39 C40 C41 0.4(14) . . . . ?
C37 C36 C41 C40 -1.6(12) . . . . ?
P C36 C41 C40 -177.1(7) . . . . ?
C39 C40 C41 C36 1.2(13) . . . . ?
C47 C42 C43 C44 -0.7(13) . . . . ?
P C42 C43 C44 -177.3(7) . . . . ?
C42 C43 C44 C45 3.7(15) . . . . ?
C43 C44 C45 C46 -6.6(17) . . . . ?
C44 C45 C46 C47 6.2(17) . . . . ?
C43 C42 C47 C46 0.6(15) . . . . ?
P C42 C47 C46 177.0(8) . . . . ?
C45 C46 C47 C42 -3.3(17) . . . . ?
C53 C48 C49 C50 -6.6(16) . . . . ?
P C48 C49 C50 174.5(9) . . . . ?
C48 C49 C50 C51 7.6(19) . . . . ?
C49 C50 C51 C52 -5.8(19) . . . . ?
C50 C51 C52 C53 3.7(18) . . . . ?
C49 C48 C53 C52 4.3(15) . . . . ?
P C48 C53 C52 -176.7(8) . . . . ?
C51 C52 C53 C48 -2.9(16) . . . . ?
C59 C54 C55 C56 -1.8(12) . . . . ?
P C54 C55 C56 -177.2(7) . . . . ?
C54 C55 C56 C57 -0.5(14) . . . . ?
C55 C56 C57 C58 -0.9(15) . . . . ?
C56 C57 C58 C59 4.8(14) . . . . ?
C57 C58 C59 C54 -7.3(13) . . . . ?
C55 C54 C59 C58 5.7(11) . . . . ?
P C54 C59 C58 -178.9(6) . . . . ?
Cl5S C63 C64 Cl4 -126(4) . . . . ?
Cl5 C63 C64 Cl4 130(3) . . . . ?
Cl5 C63 C64 Cl5S -104(3) . . . . ?
Cl4 C63 C64 Cl5S 126(4) . . . . ?
Cl5S C63 C64 Cl4S -155(4) . . . . ?
Cl5 C63 C64 Cl4S 101(2) . . . . ?
Cl4 C63 C64 Cl4S -29.2(14) . . . . ?
Cl5S C63 C64 Cl5 104(3) . . . . ?
Cl4 C63 C64 Cl5 -130(3) . . . . ?
C41 C36 P C42 -137.7(6) . . . . ?
C37 C36 P C42 46.9(6) . . . . ?
C41 C36 P C54 -17.2(7) . . . . ?
C37 C36 P C54 167.4(5) . . . . ?
C41 C36 P C48 98.1(7) . . . . ?
C37 C36 P C48 -77.3(6) . . . . ?
C47 C42 P C36 34.9(9) . . . . ?
C43 C42 P C36 -148.6(6) . . . . ?
C47 C42 P C54 -85.0(8) . . . . ?
C43 C42 P C54 91.5(7) . . . . ?
C47 C42 P C48 155.9(8) . . . . ?
C43 C42 P C48 -27.6(7) . . . . ?
C59 C54 P C36 -108.5(6) . . . . ?
C55 C54 P C36 66.6(7) . . . . ?
C59 C54 P C42 10.8(7) . . . . ?
C55 C54 P C42 -174.0(6) . . . . ?
C59 C54 P C48 134.6(6) . . . . ?
C55 C54 P C48 -50.2(7) . . . . ?
C49 C48 P C36 24.8(10) . . . . ?
C53 C48 P C36 -154.1(7) . . . . ?
C49 C48 P C42 -96.2(9) . . . . ?
C53 C48 P C42 84.9(8) . . . . ?
C49 C48 P C54 142.2(9) . . . . ?
C53 C48 P C54 -36.7(9) . . . . ?
Si6 O7 Si1 O3 -109.7(12) . . . . ?
Si6 O7 Si1 O6 9.6(14) . . . . ?
Si6 O7 Si1 C1 128.4(13) . . . . ?
V O3 Si1 O7 48.3(10) . . . . ?
V O3 Si1 O6 -70.4(9) . . . . ?
V O3 Si1 C1 169.7(8) . . . . ?
Si4 O6 Si1 O7 -69.3(7) . . . . ?
Si4 O6 Si1 O3 51.8(7) . . . . ?
Si4 O6 Si1 C1 172.1(6) . . . . ?
C5 C1 Si1 O7 -171.9(5) . . . . ?
C2 C1 Si1 O7 71.0(6) . . . . ?
C5 C1 Si1 O3 65.3(6) . . . . ?
C2 C1 Si1 O3 -51.8(6) . . . . ?
C5 C1 Si1 O6 -54.1(6) . . . . ?
C2 C1 Si1 O6 -171.2(5) . . . . ?
Si5 O9 Si2 O4 65.4(8) . . . . ?
Si5 O9 Si2 O8 -53.5(8) . . . . ?
Si5 O9 Si2 C6 -174.8(7) . . . . ?
V O4 Si2 O9 -98.6(7) . . . . ?
V O4 Si2 O8 21.2(8) . . . . ?
V O4 Si2 C6 140.1(7) . . . . ?
Si4 O8 Si2 O9 34.5(9) . . . . ?
Si4 O8 Si2 O4 -84.9(9) . . . . ?
Si4 O8 Si2 C6 156.7(8) . . . . ?
C10 C6 Si2 O9 -44.0(11) . . . . ?
C7 C6 Si2 O9 86.2(8) . . . . ?
C10 C6 Si2 O4 76.1(11) . . . . ?
C7 C6 Si2 O4 -153.6(7) . . . . ?
C10 C6 Si2 O8 -165.5(10) . . . . ?
C7 C6 Si2 O8 -35.3(9) . . . . ?
Si6 O11 Si3 O5 88.8(12) . . . . ?
Si6 O11 Si3 O10 -32.6(13) . . . . ?
Si6 O11 Si3 C11 -152.7(11) . . . . ?
Si5 O10 Si3 O11 -26.1(8) . . . . ?
Si5 O10 Si3 O5 -148.4(7) . . . . ?
Si5 O10 Si3 C11 92.9(8) . . . . ?
C15 C11 Si3 O11 -52.9(8) . . . . ?
C12 C11 Si3 O11 -170.5(6) . . . . ?
C15 C11 Si3 O5 67.5(7) . . . . ?
C12 C11 Si3 O5 -50.1(6) . . . . ?
C15 C11 Si3 O10 -173.1(6) . . . . ?
C12 C11 Si3 O10 69.3(6) . . . . ?
Si1 O6 Si4 O8 -39.2(7) . . . . ?
Si1 O6 Si4 O12 81.2(7) . . . . ?
Si1 O6 Si4 C16 -161.4(7) . . . . ?
Si2 O8 Si4 O6 77.2(9) . . . . ?
Si2 O8 Si4 O12 -42.9(9) . . . . ?
Si2 O8 Si4 C16 -163.2(8) . . . . ?
Si7 O12 Si4 O6 -52.0(9) . . . . ?
Si7 O12 Si4 O8 69.0(9) . . . . ?
Si7 O12 Si4 C16 -168.7(8) . . . . ?
C17 C16 Si4 O6 58.0(11) . . . . ?
C20 C16 Si4 O6 -159.4(10) . . . . ?
C17 C16 Si4 O8 -63.4(11) . . . . ?
C20 C16 Si4 O8 79.2(11) . . . . ?
C17 C16 Si4 O12 175.8(10) . . . . ?
C20 C16 Si4 O12 -41.7(11) . . . . ?
Si3 O10 Si5 O13 6.2(8) . . . . ?
Si3 O10 Si5 O9 125.1(7) . . . . ?
Si3 O10 Si5 C21 -113.8(7) . . . . ?
Si7 O13 Si5 O10 70.2(8) . . . . ?
Si7 O13 Si5 O9 -48.0(8) . . . . ?
Si7 O13 Si5 C21 -168.1(7) . . . . ?
Si2 O9 Si5 O10 -57.8(8) . . . . ?
Si2 O9 Si5 O13 60.7(8) . . . . ?
Si2 O9 Si5 C21 180.0(7) . . . . ?
C22 C21 Si5 O10 171.6(5) . . . . ?
C25 C21 Si5 O10 53.9(6) . . . . ?
C22 C21 Si5 O13 51.6(6) . . . . ?
C25 C21 Si5 O13 -66.1(6) . . . . ?
C22 C21 Si5 O9 -68.1(6) . . . . ?
C25 C21 Si5 O9 174.2(5) . . . . ?
Si3 O11 Si6 O7 -54.7(13) . . . . ?
Si3 O11 Si6 O14 65.1(13) . . . . ?
Si3 O11 Si6 C26 -170.2(11) . . . . ?
Si1 O7 Si6 O11 110.5(13) . . . . ?
Si1 O7 Si6 O14 -9.3(14) . . . . ?
Si1 O7 Si6 C26 -136.9(13) . . . . ?
Si7 O14 Si6 O11 -50.6(8) . . . . ?
Si7 O14 Si6 O7 68.0(8) . . . . ?
Si7 O14 Si6 C26 -168.5(6) . . . . ?
C30 C26 Si6 O11 -155.4(7) . . . . ?
C27 C26 Si6 O11 -44.9(9) . . . . ?
C30 C26 Si6 O7 89.7(7) . . . . ?
C27 C26 Si6 O7 -159.7(8) . . . . ?
C30 C26 Si6 O14 -34.4(8) . . . . ?
C27 C26 Si6 O14 76.1(9) . . . . ?
Si6 O14 Si7 O13 40.3(8) . . . . ?
Si6 O14 Si7 O12 -80.0(8) . . . . ?
Si6 O14 Si7 C31 159.1(7) . . . . ?
Si5 O13 Si7 O14 -70.4(8) . . . . ?
Si5 O13 Si7 O12 48.5(8) . . . . ?
Si5 O13 Si7 C31 163.2(8) . . . . ?
Si4 O12 Si7 O14 52.3(9) . . . . ?
Si4 O12 Si7 O13 -67.8(9) . . . . ?
Si4 O12 Si7 C31 179.4(9) . . . . ?
C35 C31 Si7 O14 -49.2(12) . . . . ?
C32 C31 Si7 O14 72.6(15) . . . . ?
C35 C31 Si7 O13 72.6(12) . . . . ?
C32 C31 Si7 O13 -165.6(13) . . . . ?
C35 C31 Si7 O12 -170.6(10) . . . . ?
C32 C31 Si7 O12 -48.8(15) . . . . ?
Si1 O3 V O1 -78.3(9) . . . . ?
Si1 O3 V O2 162.6(8) . . . . ?
Si1 O3 V O4 44.8(10) . . . . ?
Si2 O4 V O1 114.6(7) . . . . ?
Si2 O4 V O2 -123.2(7) . . . . ?
Si2 O4 V O3 -3.7(8) . . . . ?
Cl3 C60 Cl1 C61 -150.7(11) . . . . ?
Cl2 C61 Cl1 C60 162.5(10) . . . . ?
Cl1 C60 Cl3 C62 124.0(14) . . . 2_566 ?
Cl5S C64 Cl4 C63 -31(2) . . . . ?
Cl4S C64 Cl4 C63 108(3) . . . . ?
Cl5 C64 Cl4 C63 35(2) . . . . ?
Cl5S C63 Cl4 C64 43(4) . . . . ?
Cl5 C63 Cl4 C64 -54(3) . . . . ?
Cl5S C63 Cl5 C62 -97(3) . . . . ?
C64 C63 Cl5 C62 -42(3) . . . . ?
Cl4 C63 Cl5 C62 -6(3) . . . . ?
Cl5S C63 Cl5 C64 -55(3) . . . . ?
Cl4 C63 Cl5 C64 36(2) . . . . ?
Cl3 C62 Cl5 C63 150(6) 2_566 . . . ?
Cl3 C62 Cl5 C64 114(6) 2_566 . . . ?
Cl4 C64 Cl5 C63 -50(3) . . . . ?
Cl5S C64 Cl5 C63 42(2) . . . . ?
Cl4S C64 Cl5 C63 -79(3) . . . . ?
Cl4 C64 Cl5 C62 85(3) . . . . ?
Cl5S C64 Cl5 C62 177(3) . . . . ?
C63 C64 Cl5 C62 135(3) . . . . ?
Cl4S C64 Cl5 C62 56(2) . . . . ?
Cl5 C63 Cl5S C64 75(3) . . . . ?
Cl4 C63 Cl5S C64 -36(3) . . . . ?
Cl4 C64 Cl5S C63 52(4) . . . . ?
Cl4S C64 Cl5S C63 29(5) . . . . ?
Cl5 C64 Cl5S C63 -51(3) . . . . ?
O5-H5 0.924 1.793 153.61 2.653 O1 . . . .
