#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/64/2226455.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226455
loop_
_publ_author_name
'Tsai, Yi-Fang'
'Hsu, Hua-Fen'
'Hsu, Kuei-Fang'
'Wang, Ju-Chun'
_publ_section_title
;
 Tetrabutylammonium
 bis[4,4'-dimethyl-2,2'-(3,7-dimethyl-1H-4,2,1-benzothiazasiline-1,1-diyl)dibenzenethiolato]vanadium(III)
 acetonitrile tetrasolvate
;
_journal_coeditor_code           HB5425
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m844
_journal_paper_doi               10.1107/S1600536810022014
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'(C16 H36 N) [V (C23 H21 N1 S3 Si1)2], 4C2 H3 N'
_chemical_formula_moiety
'C16 H36 N +, C46 H42 N2 S6 Si2 V -, 4(C2 H3 N)'
_chemical_formula_sum            'C70 H90 N7 S6 Si2 V'
_chemical_formula_weight         1328.97
_chemical_name_systematic
;
Tetrabutylammonium bis[4,4'-dimethyl-2,2'-(3,7-dimethyl-1H-
4,2,1-benzothiazasiline-1,1-diyl)dibenzenethiolato]vanadium(III)
acetonitrile tetrasolvate
;
_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                 126.3590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.0867(16)
_cell_length_b                   14.6525(9)
_cell_length_c                   22.0590(13)
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.32
_cell_volume                     7050.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26980
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     396
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0527
_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)+(0.0702P)²+1.1431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                5635
_reflns_number_total             8840
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5425.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226455
_cod_database_fobs_code          2226455
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V V1 0.5000 0.0000 0.5000 0.02112(15) Uani d S 1 . .
Si Si1 0.47274(3) 0.21699(5) 0.46284(4) 0.02117(16) Uani d . 1 . .
S S1 0.57178(3) 0.05741(5) 0.47806(4) 0.02504(16) Uani d . 1 . .
S S2 0.53127(3) 0.09662(5) 0.60866(4) 0.02710(16) Uani d . 1 . .
S S3 0.32852(3) 0.19171(5) 0.31598(4) 0.03403(18) Uani d . 1 . .
N N1 0.43811(10) 0.10819(14) 0.42448(12) 0.0222(5) Uani d . 1 . .
N N2 0.5000 0.1548(2) 0.2500 0.0255(7) Uani d S 1 . .
N N3 0.2424(3) 0.3201(5) 0.3810(3) 0.182(4) Uani d . 1 . .
N N4 0.2660(2) 0.5583(4) 0.1270(3) 0.125(2) Uani d . 1 . .
C C11 0.55730(12) 0.23091(18) 0.51487(14) 0.0237(5) Uani d . 1 . .
C C12 0.58127(12) 0.31516(19) 0.55119(15) 0.0271(6) Uani d . 1 . .
H H12A 0.5547 0.3575 0.5489 0.033 Uiso calc R 1 . .
C C13 0.64280(13) 0.3384(2) 0.59036(16) 0.0294(6) Uani d . 1 . .
C C14 0.68221(13) 0.2732(2) 0.59387(16) 0.0316(6) Uani d . 1 . .
H H14A 0.7236 0.2868 0.6193 0.038 Uiso calc R 1 . .
C C15 0.66030(13) 0.1887(2) 0.55997(16) 0.0298(6) Uani d . 1 . .
H H15A 0.6874 0.1460 0.5637 0.036 Uiso calc R 1 . .
C C16 0.59806(12) 0.16615(18) 0.52012(14) 0.0242(5) Uani d . 1 . .
C C17 0.66594(14) 0.4308(2) 0.62743(18) 0.0395(7) Uani d . 1 . .
H H17A 0.6356 0.4595 0.6304 0.059 Uiso calc R 1 . .
H H17B 0.6737 0.4681 0.5982 0.059 Uiso calc R 1 . .
H H17C 0.7032 0.4232 0.6772 0.059 Uiso calc R 1 . .
C C21 0.45354(12) 0.24289(18) 0.52897(15) 0.0232(5) Uani d . 1 . .
C C22 0.41580(12) 0.31461(19) 0.52041(16) 0.0274(6) Uani d . 1 . .
H H22A 0.3971 0.3513 0.4778 0.033 Uiso calc R 1 . .
C C23 0.40540(13) 0.3326(2) 0.57407(17) 0.0320(7) Uani d . 1 . .
C C24 0.43478(14) 0.2781(2) 0.63787(17) 0.0346(7) Uani d . 1 . .
H H24A 0.4294 0.2902 0.6750 0.042 Uiso calc R 1 . .
C C25 0.47203(14) 0.20590(19) 0.64746(16) 0.0308(6) Uani d . 1 . .
H H25A 0.4908 0.1699 0.6905 0.037 Uiso calc R 1 . .
C C26 0.48153(13) 0.18693(18) 0.59321(15) 0.0253(6) Uani d . 1 . .
C C27 0.36400(16) 0.4096(2) 0.5628(2) 0.0491(9) Uani d . 1 . .
H H27A 0.3652 0.4161 0.6070 0.074 Uiso calc R 1 . .
H H27B 0.3228 0.3966 0.5202 0.074 Uiso calc R 1 . .
H H27C 0.3776 0.4653 0.5541 0.074 Uiso calc R 1 . .
C C31 0.43356(12) 0.29874(18) 0.38172(15) 0.0235(5) Uani d . 1 . .
C C32 0.46213(13) 0.37586(18) 0.37750(16) 0.0276(6) Uani d . 1 . .
H H32A 0.5037 0.3847 0.4153 0.033 Uiso calc R 1 . .
C C33 0.43175(14) 0.43956(19) 0.31998(17) 0.0322(6) Uani d . 1 . .
C C34 0.36973(15) 0.4254(2) 0.26367(17) 0.0359(7) Uani d . 1 . .
H H34A 0.3481 0.4678 0.2250 0.043 Uiso calc R 1 . .
C C35 0.33984(14) 0.3497(2) 0.26423(16) 0.0336(7) Uani d . 1 . .
H H35A 0.2985 0.3406 0.2256 0.040 Uiso calc R 1 . .
C C36 0.37176(13) 0.28682(19) 0.32289(15) 0.0278(6) Uani d . 1 . .
C C37 0.46425(16) 0.5222(2) 0.3187(2) 0.0464(8) Uani d . 1 . .
H H37A 0.5077 0.5119 0.3508 0.070 Uiso calc R 1 . .
H H37B 0.4547 0.5745 0.3362 0.070 Uiso calc R 1 . .
H H37C 0.4510 0.5329 0.2682 0.070 Uiso calc R 1 . .
C C41 0.34431(13) 0.01434(19) 0.34091(16) 0.0304(6) Uani d . 1 . .
H H41A 0.3674 -0.0339 0.3763 0.046 Uiso calc R 1 . .
H H41B 0.3359 -0.0011 0.2933 0.046 Uiso calc R 1 . .
H H41C 0.3064 0.0224 0.3348 0.046 Uiso calc R 1 . .
C C42 0.38056(12) 0.10112(18) 0.36956(15) 0.0256(6) Uani d . 1 . .
C C51 0.68030(15) 0.3592(2) 0.43581(19) 0.0455(8) Uani d . 1 . .
H H51A 0.6921 0.4068 0.4720 0.068 Uiso calc R 1 . .
H H51B 0.6849 0.3804 0.3983 0.068 Uiso calc R 1 . .
H H51C 0.7059 0.3068 0.4607 0.068 Uiso calc R 1 . .
C C52 0.61384(14) 0.3336(2) 0.39858(17) 0.0337(7) Uani d . 1 . .
H H52A 0.6092 0.3133 0.4368 0.040 Uiso calc R 1 . .
H H52B 0.5883 0.3871 0.3745 0.040 Uiso calc R 1 . .
C C53 0.59212(15) 0.2588(2) 0.34048(17) 0.0363(7) Uani d . 1 . .
H H53A 0.6235 0.2122 0.3602 0.044 Uiso calc R 1 . .
H H53B 0.5855 0.2840 0.2956 0.044 Uiso calc R 1 . .
C C54 0.53288(13) 0.21578(19) 0.31999(15) 0.0289(6) Uani d . 1 . .
H H54A 0.5051 0.2642 0.3119 0.035 Uiso calc R 1 . .
H H54B 0.5420 0.1797 0.3624 0.035 Uiso calc R 1 . .
C C55 0.31405(18) 0.0422(3) 0.1459(2) 0.0661(11) Uani d . 1 . .
H H55A 0.2820 0.0107 0.1438 0.099 Uiso calc R 1 . .
H H55B 0.3003 0.0574 0.0958 0.099 Uiso calc R 1 . .
H H55C 0.3243 0.0972 0.1748 0.099 Uiso calc R 1 . .
C C56 0.36886(16) -0.0172(2) 0.18187(19) 0.0450(8) Uani d . 1 . .
H H56A 0.3578 -0.0732 0.1531 0.054 Uiso calc R 1 . .
H H56B 0.3819 -0.0332 0.2320 0.054 Uiso calc R 1 . .
C C57 0.42201(15) 0.0271(2) 0.18751(18) 0.0384(7) Uani d . 1 . .
H H57A 0.4069 0.0578 0.1405 0.046 Uiso calc R 1 . .
H H57B 0.4507 -0.0197 0.1956 0.046 Uiso calc R 1 . .
C C58 0.45487(14) 0.09565(19) 0.25166(16) 0.0302(6) Uani d . 1 . .
H H58A 0.4247 0.1346 0.2490 0.036 Uiso calc R 1 . .
H H58B 0.4766 0.0630 0.2991 0.036 Uiso calc R 1 . .
C C61 0.1622(2) 0.2502(4) 0.2518(2) 0.0830(15) Uani d . 1 . .
H H61A 0.1721 0.2621 0.2173 0.124 Uiso calc R 1 . .
H H61B 0.1229 0.2761 0.2324 0.124 Uiso calc R 1 . .
H H61C 0.1611 0.1855 0.2577 0.124 Uiso calc R 1 . .
C C62 0.2073(3) 0.2900(4) 0.3223(3) 0.106(2) Uani d . 1 . .
C C63 0.18371(17) 0.6328(3) 0.0028(2) 0.0598(10) Uani d . 1 . .
H H63A 0.1721 0.6895 0.0129 0.090 Uiso calc R 1 . .
H H63B 0.1487 0.5934 -0.0250 0.090 Uiso calc R 1 . .
H H63C 0.1990 0.6443 -0.0261 0.090 Uiso calc R 1 . .
C C64 0.22959(19) 0.5909(3) 0.0711(3) 0.0625(11) Uani d . 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 V1 N1 5_656 . 180.0 ?
N1 V1 S1 5_656 5_656 86.54(6) ?
N1 V1 S1 . 5_656 93.46(6) ?
N1 V1 S1 5_656 . 93.46(6) ?
N1 V1 S1 . . 86.54(6) n
S1 V1 S1 5_656 . 180.0 ?
N1 V1 S2 5_656 . 90.53(6) ?
N1 V1 S2 . . 89.47(6) n
S1 V1 S2 5_656 . 81.86(2) ?
S1 V1 S2 . . 98.14(2) n
N1 V1 S2 5_656 5_656 89.47(6) ?
N1 V1 S2 . 5_656 90.53(6) ?
S1 V1 S2 5_656 5_656 98.14(2) ?
S1 V1 S2 . 5_656 81.86(2) ?
S2 V1 S2 . 5_656 180.0 ?
N1 Si1 C21 . . 103.98(11) ?
N1 Si1 C11 . . 119.77(11) ?
C21 Si1 C11 . . 107.92(12) ?
N1 Si1 C31 . . 106.07(11) ?
C21 Si1 C31 . . 110.86(12) ?
C11 Si1 C31 . . 108.12(12) ?
C16 S1 V1 . . 109.28(8) ?
C26 S2 V1 . . 117.31(9) ?
C36 S3 C42 . . 107.89(13) ?
C42 N1 Si1 . . 121.20(19) n
C42 N1 V1 . . 127.58(18) n
Si1 N1 V1 . . 109.60(11) ?
C58 N2 C58 . 2_655 110.3(3) ?
C58 N2 C54 . . 107.73(15) ?
C58 N2 C54 2_655 . 111.25(15) ?
C58 N2 C54 . 2_655 111.25(15) ?
C58 N2 C54 2_655 2_655 107.73(15) ?
C54 N2 C54 . 2_655 108.6(3) ?
C12 C11 C16 . . 118.1(2) ?
C12 C11 Si1 . . 115.51(19) ?
C16 C11 Si1 . . 126.4(2) ?
C13 C12 C11 . . 123.3(3) ?
C13 C12 H12A . . 118.4 ?
C11 C12 H12A . . 118.4 ?
C12 C13 C14 . . 117.4(3) ?
C12 C13 C17 . . 121.0(3) ?
C14 C13 C17 . . 121.5(3) ?
C15 C14 C13 . . 120.8(3) ?
C15 C14 H14A . . 119.6 ?
C13 C14 H14A . . 119.6 ?
C14 C15 C16 . . 121.3(3) ?
C14 C15 H15A . . 119.3 ?
C16 C15 H15A . . 119.3 ?
C15 C16 C11 . . 119.1(3) ?
C15 C16 S1 . . 120.1(2) ?
C11 C16 S1 . . 120.8(2) ?
C13 C17 H17A . . 109.5 ?
C13 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C13 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C22 C21 C26 . . 119.2(2) ?
C22 C21 Si1 . . 124.8(2) ?
C26 C21 Si1 . . 115.95(19) ?
C23 C22 C21 . . 121.8(3) ?
C23 C22 H22A . . 119.1 ?
C21 C22 H22A . . 119.1 ?
C24 C23 C22 . . 118.0(3) ?
C24 C23 C27 . . 121.5(3) ?
C22 C23 C27 . . 120.5(3) ?
C23 C24 C25 . . 121.4(3) ?
C23 C24 H24A . . 119.3 ?
C25 C24 H24A . . 119.3 ?
C24 C25 C26 . . 120.6(3) ?
C24 C25 H25A . . 119.7 ?
C26 C25 H25A . . 119.7 ?
C25 C26 C21 . . 119.0(2) ?
C25 C26 S2 . . 119.4(2) ?
C21 C26 S2 . . 121.55(19) ?
C23 C27 H27A . . 109.5 ?
C23 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C23 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C36 C31 C32 . . 116.4(2) ?
C36 C31 Si1 . . 119.8(2) ?
C32 C31 Si1 . . 123.7(2) ?
C33 C32 C31 . . 123.5(3) ?
C33 C32 H32A . . 118.3 ?
C31 C32 H32A . . 118.3 ?
C32 C33 C34 . . 117.7(3) ?
C32 C33 C37 . . 121.5(3) ?
C34 C33 C37 . . 120.8(3) ?
C35 C34 C33 . . 121.1(3) ?
C35 C34 H34A . . 119.4 ?
C33 C34 H34A . . 119.4 ?
C34 C35 C36 . . 119.7(3) ?
C34 C35 H35A . . 120.1 ?
C36 C35 H35A . . 120.1 ?
C31 C36 C35 . . 121.5(3) ?
C31 C36 S3 . . 123.2(2) ?
C35 C36 S3 . . 115.2(2) ?
C33 C37 H37A . . 109.5 ?
C33 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C33 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C42 C41 H41A . . 109.5 ?
C42 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C42 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
N1 C42 C41 . . 126.0(2) y
N1 C42 S3 . . 127.1(2) ?
C41 C42 S3 . . 106.85(19) ?
C52 C51 H51A . . 109.5 ?
C52 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C52 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C53 C52 C51 . . 112.2(3) ?
C53 C52 H52A . . 109.2 ?
C51 C52 H52A . . 109.2 ?
C53 C52 H52B . . 109.2 ?
C51 C52 H52B . . 109.2 ?
H52A C52 H52B . . 107.9 ?
C52 C53 C54 . . 111.3(2) ?
C52 C53 H53A . . 109.4 ?
C54 C53 H53A . . 109.4 ?
C52 C53 H53B . . 109.4 ?
C54 C53 H53B . . 109.4 ?
H53A C53 H53B . . 108.0 ?
C53 C54 N2 . . 114.9(2) ?
C53 C54 H54A . . 108.5 ?
N2 C54 H54A . . 108.5 ?
C53 C54 H54B . . 108.5 ?
N2 C54 H54B . . 108.5 ?
H54A C54 H54B . . 107.5 ?
C56 C55 H55A . . 109.5 ?
C56 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C56 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C55 C56 C57 . . 113.2(3) ?
C55 C56 H56A . . 108.9 ?
C57 C56 H56A . . 108.9 ?
C55 C56 H56B . . 108.9 ?
C57 C56 H56B . . 108.9 ?
H56A C56 H56B . . 107.7 ?
C56 C57 C58 . . 111.3(3) ?
C56 C57 H57A . . 109.4 ?
C58 C57 H57A . . 109.4 ?
C56 C57 H57B . . 109.4 ?
C58 C57 H57B . . 109.4 ?
H57A C57 H57B . . 108.0 ?
N2 C58 C57 . . 113.0(2) ?
N2 C58 H58A . . 109.0 ?
C57 C58 H58A . . 109.0 ?
N2 C58 H58B . . 109.0 ?
C57 C58 H58B . . 109.0 ?
H58A C58 H58B . . 107.8 ?
C62 C61 H61A . . 109.5 ?
C62 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C62 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
N3 C62 C61 . . 176.4(9) ?
C64 C63 H63A . . 109.5 ?
C64 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C64 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
N4 C64 C63 . . 178.3(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V1 N1 5_656 2.188(2) ?
V1 N1 . 2.188(2) y
V1 S1 5_656 2.4161(6) ?
V1 S1 . 2.4161(6) y
V1 S2 . 2.4617(7) y
V1 S2 5_656 2.4617(7) ?
Si1 N1 . 1.788(2) n
Si1 C21 . 1.855(3) ?
Si1 C11 . 1.868(3) ?
Si1 C31 . 1.874(3) ?
S1 C16 . 1.767(3) ?
S2 C26 . 1.771(3) ?
S3 C36 . 1.768(3) ?
S3 C42 . 1.781(3) ?
N1 C42 . 1.292(3) y
N2 C58 . 1.516(3) ?
N2 C58 2_655 1.516(3) ?
N2 C54 . 1.532(3) ?
N2 C54 2_655 1.532(3) ?
N3 C62 . 1.148(6) ?
N4 C64 . 1.131(5) ?
C11 C12 . 1.404(4) ?
C11 C16 . 1.407(4) ?
C12 C13 . 1.390(4) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.400(4) ?
C13 C17 . 1.511(4) ?
C14 C15 . 1.386(4) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.402(4) ?
C15 H15A . 0.9300 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C21 C22 . 1.399(4) ?
C21 C26 . 1.407(4) ?
C22 C23 . 1.395(4) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.387(4) ?
C23 C27 . 1.504(4) ?
C24 C25 . 1.389(4) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.393(4) ?
C25 H25A . 0.9300 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C31 C36 . 1.393(4) ?
C31 C32 . 1.404(4) ?
C32 C33 . 1.386(4) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.391(4) ?
C33 C37 . 1.508(4) ?
C34 C35 . 1.378(4) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.395(4) ?
C35 H35A . 0.9300 ?
C37 H37A . 0.9600 ?
C37 H37B . 0.9600 ?
C37 H37C . 0.9600 ?
C41 C42 . 1.498(4) n
C41 H41A . 0.9600 ?
C41 H41B . 0.9600 ?
C41 H41C . 0.9600 ?
C51 C52 . 1.518(4) ?
C51 H51A . 0.9600 ?
C51 H51B . 0.9600 ?
C51 H51C . 0.9600 ?
C52 C53 . 1.515(4) ?
C52 H52A . 0.9700 ?
C52 H52B . 0.9700 ?
C53 C54 . 1.522(4) ?
C53 H53A . 0.9700 ?
C53 H53B . 0.9700 ?
C54 H54A . 0.9700 ?
C54 H54B . 0.9700 ?
C55 C56 . 1.482(5) ?
C55 H55A . 0.9600 ?
C55 H55B . 0.9600 ?
C55 H55C . 0.9600 ?
C56 C57 . 1.515(4) ?
C56 H56A . 0.9700 ?
C56 H56B . 0.9700 ?
C57 C58 . 1.520(4) ?
C57 H57A . 0.9700 ?
C57 H57B . 0.9700 ?
C58 H58A . 0.9700 ?
C58 H58B . 0.9700 ?
C61 C62 . 1.413(7) ?
C61 H61A . 0.9600 ?
C61 H61B . 0.9600 ?
C61 H61C . 0.9600 ?
C63 C64 . 1.404(5) ?
C63 H63A . 0.9600 ?
C63 H63B . 0.9600 ?
C63 H63C . 0.9600 ?
