#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:13:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179236 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/56/4315650.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_4315650
loop_
_publ_author_name
'Stephen Sproules'
'Thomas Weyhermüller'
'Serena DeBeer'
'Karl Wieghardt'
_publ_section_title
;
 Six-Membered Electron Transfer Series [V(dithiolene)3]z (z= 1+, 0, 1-,
 2-, 3-, 4-). An X-ray Absorption Spectroscopic and Density Functional
 Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5241
_journal_page_last               5261
_journal_paper_doi               10.1021/ic100344f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C8 H20 N, C42 H30 S6 V, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H54 Cl4 N S6 V'
_chemical_formula_weight         1078.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.726(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.385(2)
_cell_length_b                   14.5301(7)
_cell_length_c                   23.1758(12)
_cell_measurement_temperature    100(2)
_cell_volume                     10443.7(10)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method
'2284 images at 0.5 deg. stepwise rotation in omega and phi, 21 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60105
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.8481
_exptl_absorpt_correction_T_min  0.5194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2006/1 - Bruker AXS (2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0607
_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)+(0.0361P)²+77.2390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                6564
_reflns_number_total             9183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100344f_si_002_2.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315650
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.16191(2) 0.54268(5) 0.02219(3) 0.01353(17) Uani 1 1 d . . .
S1 S 0.14601(3) 0.43278(7) -0.05640(5) 0.0166(2) Uani 1 1 d . . .
C2 C 0.12941(13) 0.3345(3) -0.02954(19) 0.0157(9) Uani 1 1 d . . .
C3 C 0.13908(13) 0.3254(3) 0.0333(2) 0.0156(9) Uani 1 1 d . . .
S4 S 0.16890(3) 0.41079(7) 0.08211(5) 0.0161(2) Uani 1 1 d . . .
C11 C 0.10962(13) 0.2624(3) -0.07679(19) 0.0153(9) Uani 1 1 d . . .
C12 C 0.07804(14) 0.2852(3) -0.1340(2) 0.0195(10) Uani 1 1 d . . .
H12 H 0.0687 0.3473 -0.1424 0.023 Uiso 1 1 calc R . .
C13 C 0.06025(15) 0.2186(3) -0.1784(2) 0.0243(11) Uani 1 1 d . . .
H13 H 0.0388 0.2351 -0.2172 0.029 Uiso 1 1 calc R . .
C14 C 0.07343(14) 0.1273(3) -0.1668(2) 0.0206(10) Uani 1 1 d . . .
H14 H 0.0608 0.0814 -0.1973 0.025 Uiso 1 1 calc R . .
C15 C 0.10499(14) 0.1040(3) -0.1104(2) 0.0214(10) Uani 1 1 d . . .
H15 H 0.1143 0.0420 -0.1022 0.026 Uiso 1 1 calc R . .
C16 C 0.12295(14) 0.1709(3) -0.0660(2) 0.0183(10) Uani 1 1 d . . .
H16 H 0.1447 0.1543 -0.0275 0.022 Uiso 1 1 calc R . .
C21 C 0.12490(13) 0.2481(3) 0.06287(19) 0.0148(9) Uani 1 1 d . . .
C22 C 0.08195(14) 0.2201(3) 0.0396(2) 0.0197(10) Uani 1 1 d . . .
H22 H 0.0623 0.2495 0.0036 0.024 Uiso 1 1 calc R . .
C23 C 0.06721(15) 0.1506(3) 0.0674(2) 0.0252(11) Uani 1 1 d . . .
H23 H 0.0378 0.1322 0.0504 0.030 Uiso 1 1 calc R . .
C24 C 0.09547(14) 0.1083(3) 0.1201(2) 0.0221(10) Uani 1 1 d . . .
H24 H 0.0856 0.0605 0.1395 0.027 Uiso 1 1 calc R . .
C25 C 0.13825(14) 0.1356(3) 0.1447(2) 0.0189(10) Uani 1 1 d . . .
H25 H 0.1576 0.1070 0.1812 0.023 Uiso 1 1 calc R . .
C26 C 0.15280(14) 0.2048(3) 0.1161(2) 0.0176(10) Uani 1 1 d . . .
H26 H 0.1822 0.2229 0.1331 0.021 Uiso 1 1 calc R . .
S31 S 0.10505(3) 0.61954(7) -0.05354(5) 0.0175(2) Uani 1 1 d . . .
C32 C 0.08357(13) 0.6974(3) -0.01637(19) 0.0157(9) Uani 1 1 d . . .
C33 C 0.09307(13) 0.6877(3) 0.0461(2) 0.0157(9) Uani 1 1 d . . .
S34 S 0.12686(3) 0.59788(7) 0.08478(5) 0.0164(2) Uani 1 1 d . . .
C41 C 0.05616(13) 0.7701(3) -0.0574(2) 0.0177(9) Uani 1 1 d . . .
C42 C 0.06176(14) 0.8626(3) -0.0402(2) 0.0218(10) Uani 1 1 d . . .
H42 H 0.0819 0.8789 -0.0003 0.026 Uiso 1 1 calc R . .
C43 C 0.03850(15) 0.9313(3) -0.0804(2) 0.0254(11) Uani 1 1 d . . .
H43 H 0.0424 0.9939 -0.0678 0.031 Uiso 1 1 calc R . .
C44 C 0.00975(14) 0.9081(3) -0.1384(2) 0.0265(11) Uani 1 1 d . . .
H44 H -0.0057 0.9551 -0.1663 0.032 Uiso 1 1 calc R . .
C45 C 0.00321(14) 0.8170(3) -0.1566(2) 0.0250(11) Uani 1 1 d . . .
H45 H -0.0170 0.8012 -0.1965 0.030 Uiso 1 1 calc R . .
C46 C 0.02635(13) 0.7488(3) -0.1162(2) 0.0212(10) Uani 1 1 d . . .
H46 H 0.0218 0.6862 -0.1289 0.025 Uiso 1 1 calc R . .
C51 C 0.07466(13) 0.7418(3) 0.08446(19) 0.0165(9) Uani 1 1 d . . .
C52 C 0.10024(14) 0.7655(3) 0.1458(2) 0.0181(10) Uani 1 1 d . . .
H52 H 0.1297 0.7478 0.1621 0.022 Uiso 1 1 calc R . .
C53 C 0.08359(14) 0.8139(3) 0.1827(2) 0.0224(10) Uani 1 1 d . . .
H53 H 0.1016 0.8299 0.2239 0.027 Uiso 1 1 calc R . .
C54 C 0.04052(15) 0.8391(3) 0.1599(2) 0.0242(11) Uani 1 1 d . . .
H54 H 0.0289 0.8721 0.1855 0.029 Uiso 1 1 calc R . .
C55 C 0.01437(15) 0.8163(3) 0.0997(2) 0.0230(10) Uani 1 1 d . . .
H55 H -0.0151 0.8338 0.0840 0.028 Uiso 1 1 calc R . .
C56 C 0.03147(14) 0.7677(3) 0.0624(2) 0.0211(10) Uani 1 1 d . . .
H56 H 0.0133 0.7519 0.0213 0.025 Uiso 1 1 calc R . .
S61 S 0.19981(3) 0.60774(7) -0.03328(5) 0.0156(2) Uani 1 1 d . . .
C62 C 0.25370(13) 0.5995(3) 0.01324(19) 0.0132(9) Uani 1 1 d . . .
C63 C 0.26514(13) 0.5900(3) 0.0765(2) 0.0170(9) Uani 1 1 d . . .
S64 S 0.22474(3) 0.58227(7) 0.10634(5) 0.0154(2) Uani 1 1 d . . .
C71 C 0.28410(13) 0.5989(3) -0.01982(19) 0.0155(9) Uani 1 1 d . . .
C72 C 0.28607(13) 0.6727(3) -0.05753(19) 0.0170(9) Uani 1 1 d . . .
H72 H 0.2690 0.7261 -0.0602 0.020 Uiso 1 1 calc R . .
C73 C 0.31276(14) 0.6678(3) -0.0908(2) 0.0187(10) Uani 1 1 d . . .
H73 H 0.3142 0.7182 -0.1161 0.022 Uiso 1 1 calc R . .
C74 C 0.33763(14) 0.5897(3) -0.0877(2) 0.0205(10) Uani 1 1 d . . .
H74 H 0.3553 0.5860 -0.1116 0.025 Uiso 1 1 calc R . .
C75 C 0.33640(14) 0.5178(3) -0.0497(2) 0.0203(10) Uani 1 1 d . . .
H75 H 0.3539 0.4651 -0.0466 0.024 Uiso 1 1 calc R . .
C76 C 0.30985(14) 0.5220(3) -0.0160(2) 0.0196(10) Uani 1 1 d . . .
H76 H 0.3092 0.4719 0.0100 0.024 Uiso 1 1 calc R . .
C81 C 0.31041(13) 0.5921(3) 0.12173(19) 0.0152(9) Uani 1 1 d . . .
C82 C 0.34106(13) 0.6526(3) 0.1143(2) 0.0177(9) Uani 1 1 d . . .
H82 H 0.3329 0.6932 0.0798 0.021 Uiso 1 1 calc R . .
C83 C 0.38292(14) 0.6532(3) 0.1569(2) 0.0215(10) Uani 1 1 d . . .
H83 H 0.4035 0.6934 0.1509 0.026 Uiso 1 1 calc R . .
C84 C 0.39517(14) 0.5961(3) 0.2081(2) 0.0227(10) Uani 1 1 d . . .
H84 H 0.4240 0.5973 0.2374 0.027 Uiso 1 1 calc R . .
C85 C 0.36505(15) 0.5368(3) 0.2165(2) 0.0236(10) Uani 1 1 d . . .
H85 H 0.3733 0.4974 0.2517 0.028 Uiso 1 1 calc R . .
C86 C 0.32309(14) 0.5349(3) 0.1738(2) 0.0197(10) Uani 1 1 d . . .
H86 H 0.3027 0.4943 0.1799 0.024 Uiso 1 1 calc R . .
N90 N 0.16980(12) 0.4385(2) 0.26629(17) 0.0229(9) Uani 1 1 d . . .
C91 C 0.19309(17) 0.3610(3) 0.3092(2) 0.0316(12) Uani 1 1 d . . .
H91A H 0.2185 0.3871 0.3428 0.038 Uiso 1 1 calc R . .
H91B H 0.1736 0.3356 0.3287 0.038 Uiso 1 1 calc R . .
C92 C 0.20819(18) 0.2830(3) 0.2798(2) 0.0333(13) Uani 1 1 d . . .
H92A H 0.1832 0.2533 0.2483 0.050 Uiso 1 1 calc R . .
H92B H 0.2237 0.2379 0.3117 0.050 Uiso 1 1 calc R . .
H92C H 0.2275 0.3069 0.2601 0.050 Uiso 1 1 calc R . .
C93 C 0.15593(18) 0.5052(3) 0.3049(2) 0.0359(13) Uani 1 1 d . . .
H93A H 0.1817 0.5254 0.3404 0.043 Uiso 1 1 calc R . .
H93B H 0.1367 0.4727 0.3220 0.043 Uiso 1 1 calc R . .
C94 C 0.1324(2) 0.5906(4) 0.2695(3) 0.0439(15) Uani 1 1 d . . .
H94A H 0.1517 0.6252 0.2543 0.066 Uiso 1 1 calc R . .
H94B H 0.1237 0.6296 0.2974 0.066 Uiso 1 1 calc R . .
H94C H 0.1067 0.5715 0.2343 0.066 Uiso 1 1 calc R . .
C95 C 0.13183(15) 0.4025(3) 0.2117(2) 0.0296(11) Uani 1 1 d . . .
H95A H 0.1173 0.4552 0.1851 0.036 Uiso 1 1 calc R . .
H95B H 0.1428 0.3616 0.1867 0.036 Uiso 1 1 calc R . .
C96 C 0.09885(18) 0.3500(4) 0.2292(3) 0.0474(15) Uani 1 1 d . . .
H96A H 0.1121 0.2939 0.2518 0.071 Uiso 1 1 calc R . .
H96B H 0.0744 0.3333 0.1915 0.071 Uiso 1 1 calc R . .
H96C H 0.0887 0.3886 0.2557 0.071 Uiso 1 1 calc R . .
C97 C 0.19986(16) 0.4853(3) 0.2391(2) 0.0290(11) Uani 1 1 d . . .
H97A H 0.2086 0.4393 0.2145 0.035 Uiso 1 1 calc R . .
H97B H 0.1834 0.5340 0.2101 0.035 Uiso 1 1 calc R . .
C98 C 0.23974(16) 0.5276(4) 0.2851(2) 0.0367(13) Uani 1 1 d . . .
H98A H 0.2317 0.5733 0.3100 0.055 Uiso 1 1 calc R . .
H98B H 0.2562 0.5576 0.2631 0.055 Uiso 1 1 calc R . .
H98C H 0.2574 0.4795 0.3125 0.055 Uiso 1 1 calc R . .
C100 C 0.2263(2) 0.2097(3) -0.1037(2) 0.070(2) Uani 1 1 d D . .
H10A H 0.1994 0.1988 -0.0960 0.084 Uiso 1 1 calc R . .
H10B H 0.2468 0.1599 -0.0830 0.084 Uiso 1 1 calc R . .
Cl11 Cl 0.21474(6) 0.20467(11) -0.18350(9) 0.0709(5) Uani 1 1 d D . .
Cl12 Cl 0.24827(6) 0.31481(12) -0.07062(8) 0.0696(5) Uani 1 1 d D . .
C200 C -0.0016(4) 0.4870(7) -0.0761(3) 0.103(7) Uani 0.615(3) 1 d PD A 1
H20A H 0.0293 0.5016 -0.0537 0.124 Uiso 0.615(3) 1 calc PR A 1
H20B H -0.0081 0.4290 -0.0590 0.124 Uiso 0.615(3) 1 calc PR A 1
Cl21 Cl -0.01161(14) 0.4730(3) -0.1547(2) 0.1025(15) Uani 0.615(3) 1 d PD A 1
Cl22 Cl -0.03318(9) 0.5754(2) -0.06517(14) 0.0652(8) Uani 0.615(3) 1 d PD A 1
C205 C 0.0088(5) 0.4561(11) -0.1139(5) 0.066(6) Uani 0.385(3) 1 d PD A 2
H20C H 0.0050 0.3894 -0.1087 0.080 Uiso 0.385(3) 1 calc PR A 2
H20D H 0.0384 0.4734 -0.0864 0.080 Uiso 0.385(3) 1 calc PR A 2
Cl26 Cl 0.0020(2) 0.4782(5) -0.1904(3) 0.1025(15) Uani 0.385(3) 1 d PD A 2
Cl27 Cl -0.02813(16) 0.5173(4) -0.0930(2) 0.0652(8) Uani 0.385(3) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
S61 V1 S34 135.48(5) . . ?
S61 V1 S4 135.52(5) . . ?
S34 V1 S4 82.75(4) . . ?
S61 V1 S1 81.89(4) . . ?
S34 V1 S1 134.78(5) . . ?
S4 V1 S1 81.12(4) . . ?
S61 V1 S31 81.18(4) . . ?
S34 V1 S31 81.19(4) . . ?
S4 V1 S31 135.69(5) . . ?
S1 V1 S31 81.60(4) . . ?
S61 V1 S64 81.79(4) . . ?
S34 V1 S64 84.15(4) . . ?
S4 V1 S64 81.06(4) . . ?
S1 V1 S64 133.82(5) . . ?
S31 V1 S64 137.27(5) . . ?
C2 S1 V1 107.17(15) . . ?
C3 C2 C11 125.5(4) . . ?
C3 C2 S1 118.6(3) . . ?
C11 C2 S1 115.6(3) . . ?
C2 C3 C21 124.9(4) . . ?
C2 C3 S4 118.5(3) . . ?
C21 C3 S4 116.6(3) . . ?
C3 S4 V1 107.14(15) . . ?
C12 C11 C16 118.4(4) . . ?
C12 C11 C2 120.6(4) . . ?
C16 C11 C2 121.0(4) . . ?
C13 C12 C11 120.6(4) . . ?
C12 C13 C14 120.5(4) . . ?
C15 C14 C13 119.4(4) . . ?
C16 C15 C14 120.1(4) . . ?
C15 C16 C11 121.0(4) . . ?
C26 C21 C22 117.9(4) . . ?
C26 C21 C3 121.9(4) . . ?
C22 C21 C3 120.1(4) . . ?
C23 C22 C21 121.7(4) . . ?
C24 C23 C22 119.6(4) . . ?
C23 C24 C25 119.9(4) . . ?
C24 C25 C26 120.1(4) . . ?
C25 C26 C21 120.9(4) . . ?
C32 S31 V1 108.03(15) . . ?
C33 C32 C41 126.6(4) . . ?
C33 C32 S31 118.9(3) . . ?
C41 C32 S31 114.6(3) . . ?
C32 C33 C51 126.5(4) . . ?
C32 C33 S34 118.3(3) . . ?
C51 C33 S34 115.0(3) . . ?
C33 S34 V1 108.53(15) . . ?
C46 C41 C42 117.8(4) . . ?
C46 C41 C32 121.0(4) . . ?
C42 C41 C32 121.0(4) . . ?
C43 C42 C41 121.2(4) . . ?
C44 C43 C42 119.6(4) . . ?
C43 C44 C45 120.5(4) . . ?
C44 C45 C46 119.6(4) . . ?
C45 C46 C41 121.3(4) . . ?
C56 C51 C52 117.7(4) . . ?
C56 C51 C33 121.8(4) . . ?
C52 C51 C33 120.4(4) . . ?
C53 C52 C51 121.4(4) . . ?
C52 C53 C54 120.0(4) . . ?
C55 C54 C53 120.0(4) . . ?
C54 C55 C56 119.7(4) . . ?
C51 C56 C55 121.1(4) . . ?
C62 S61 V1 106.43(14) . . ?
C63 C62 C71 125.2(4) . . ?
C63 C62 S61 119.0(3) . . ?
C71 C62 S61 115.7(3) . . ?
C62 C63 C81 123.8(4) . . ?
C62 C63 S64 118.7(3) . . ?
C81 C63 S64 117.3(3) . . ?
C63 S64 V1 105.85(15) . . ?
C76 C71 C72 118.9(4) . . ?
C76 C71 C62 119.8(4) . . ?
C72 C71 C62 121.2(4) . . ?
C73 C72 C71 119.9(4) . . ?
C72 C73 C74 120.6(4) . . ?
C75 C74 C73 119.6(4) . . ?
C74 C75 C76 120.3(4) . . ?
C75 C76 C71 120.6(4) . . ?
C86 C81 C82 118.4(4) . . ?
C86 C81 C63 120.0(4) . . ?
C82 C81 C63 121.5(4) . . ?
C83 C82 C81 120.5(4) . . ?
C84 C83 C82 120.6(4) . . ?
C83 C84 C85 119.6(4) . . ?
C86 C85 C84 120.3(4) . . ?
C85 C86 C81 120.6(4) . . ?
C93 N90 C91 106.6(3) . . ?
C93 N90 C95 111.9(4) . . ?
C91 N90 C95 111.1(4) . . ?
C93 N90 C97 110.6(4) . . ?
C91 N90 C97 110.3(4) . . ?
C95 N90 C97 106.5(3) . . ?
C92 C91 N90 116.1(4) . . ?
N90 C93 C94 114.4(4) . . ?
C96 C95 N90 114.7(4) . . ?
C98 C97 N90 115.8(4) . . ?
Cl12 C100 Cl11 113.2(3) . . ?
Cl21 C200 Cl22 110.4(4) . . ?
Cl27 C205 Cl26 110.8(5) . . ?
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
V1 S61 2.3133(13) . ?
V1 S34 2.3182(13) . ?
V1 S4 2.3271(12) . ?
V1 S1 2.3309(13) . ?
V1 S31 2.3375(13) . ?
V1 S64 2.3463(12) . ?
S1 C2 1.729(4) . ?
C2 C3 1.376(6) . ?
C2 C11 1.482(6) . ?
C3 C21 1.482(6) . ?
C3 S4 1.725(4) . ?
C11 C12 1.394(6) . ?
C11 C16 1.396(6) . ?
C12 C13 1.377(6) . ?
C13 C14 1.392(6) . ?
C14 C15 1.383(6) . ?
C15 C16 1.381(6) . ?
C21 C26 1.391(6) . ?
C21 C22 1.393(6) . ?
C22 C23 1.384(6) . ?
C23 C24 1.381(6) . ?
C24 C25 1.386(6) . ?
C25 C26 1.387(6) . ?
S31 C32 1.730(4) . ?
C32 C33 1.369(6) . ?
C32 C41 1.489(6) . ?
C33 C51 1.481(6) . ?
C33 S34 1.741(4) . ?
C41 C46 1.393(6) . ?
C41 C42 1.395(6) . ?
C42 C43 1.389(6) . ?
C43 C44 1.374(7) . ?
C44 C45 1.382(7) . ?
C45 C46 1.385(6) . ?
C51 C56 1.391(6) . ?
C51 C52 1.403(6) . ?
C52 C53 1.374(6) . ?
C53 C54 1.385(6) . ?
C54 C55 1.383(6) . ?
C55 C56 1.392(6) . ?
S61 C62 1.726(4) . ?
C62 C63 1.379(6) . ?
C62 C71 1.481(6) . ?
C63 C81 1.487(6) . ?
C63 S64 1.732(4) . ?
C71 C76 1.393(6) . ?
C71 C72 1.400(6) . ?
C72 C73 1.380(6) . ?
C73 C74 1.392(6) . ?
C74 C75 1.377(6) . ?
C75 C76 1.382(6) . ?
C81 C86 1.396(6) . ?
C81 C82 1.406(6) . ?
C82 C83 1.380(6) . ?
C83 C84 1.380(6) . ?
C84 C85 1.392(6) . ?
C85 C86 1.384(6) . ?
N90 C93 1.504(6) . ?
N90 C91 1.513(6) . ?
N90 C95 1.514(6) . ?
N90 C97 1.529(6) . ?
C91 C92 1.503(7) . ?
C93 C94 1.534(7) . ?
C95 C96 1.513(7) . ?
C97 C98 1.496(7) . ?
C100 Cl12 1.744(4) . ?
C100 Cl11 1.746(4) . ?
C200 Cl21 1.736(5) . ?
C200 Cl22 1.739(5) . ?
C205 Cl27 1.728(5) . ?
C205 Cl26 1.732(5) . ?
