#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:59:58 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705529.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_7705529
loop_
_publ_author_name
'Pan, Hung-Ruei'
'Wu, Zong-Han'
'Kuo, Chin-Ting'
'Ou, Han-Jang'
'Lee, Gene-Hsiang'
'Hsu, Hua-Fen'
_publ_section_title
;
 The dual roles of a V(III) centre for substrate binding and oxygen atom
 abstraction; nitrite reduction mediated by a V(III) complex.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14393
_journal_page_last               14396
_journal_paper_doi               10.1039/d0dt03274c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C55 H62 N3 O P2 S3 Si3 V'
_chemical_formula_weight         1074.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-18 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.8117(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1191(2)
_cell_length_b                   23.2974(5)
_cell_length_c                   18.4253(3)
_cell_measurement_reflns_used    22341
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.22
_cell_volume                     5611.68(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47193
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.171
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         16360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+2.5505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13619
_reflns_number_total             16360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03274c2.cif
_cod_data_source_block           ic20289
_cod_depositor_comments          'Adding full bibliography for 7705529.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705529
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.959
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.20930(2) 0.25563(2) 0.69066(2) 0.01354(5) Uani 1 1 d . . . . .
S1 S 0.32095(2) 0.17940(2) 0.69897(2) 0.01779(7) Uani 1 1 d . . . . .
S2 S 0.16114(2) 0.29989(2) 0.79392(2) 0.01890(7) Uani 1 1 d . . . . .
S3 S 0.19306(2) 0.31126(2) 0.58726(2) 0.01738(7) Uani 1 1 d . . . . .
P1 P 0.36210(2) 0.30971(2) 0.71609(2) 0.01470(7) Uani 1 1 d . . . . .
Si1 Si 0.50706(3) 0.08264(2) 0.72005(2) 0.02246(9) Uani 1 1 d . . . . .
Si2 Si 0.12329(3) 0.37413(2) 0.94368(2) 0.01928(8) Uani 1 1 d . . . . .
Si3 Si 0.17730(3) 0.41583(2) 0.46200(2) 0.02273(9) Uani 1 1 d . . . . .
N1 N 0.10242(8) 0.21360(5) 0.67105(6) 0.0168(2) Uani 1 1 d . . . . .
O1 O 0.03025(8) 0.18168(5) 0.65670(7) 0.0294(3) Uani 1 1 d . . . . .
C1 C 0.47286(10) 0.26275(6) 0.72060(8) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.57454(10) 0.28129(7) 0.72880(8) 0.0209(3) Uani 1 1 d . . . . .
H2 H 0.589583 0.321085 0.733203 0.025 Uiso 1 1 calc R U . . .
C3 C 0.65352(10) 0.24151(7) 0.73049(8) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.722678 0.254014 0.733787 0.027 Uiso 1 1 calc R U . . .
C4 C 0.63070(10) 0.18336(7) 0.72732(8) 0.0222(3) Uani 1 1 d . . . . .
H4 H 0.685475 0.156567 0.730087 0.027 Uiso 1 1 calc R U . . .
C5 C 0.52985(10) 0.16251(6) 0.72019(8) 0.0182(3) Uani 1 1 d . . . . .
C6 C 0.45013(10) 0.20393(6) 0.71469(7) 0.0166(3) Uani 1 1 d . . . . .
C7 C 0.44988(13) 0.05843(8) 0.62892(10) 0.0318(4) Uani 1 1 d . . . . .
H7A H 0.496182 0.068161 0.591709 0.048 Uiso 1 1 calc R U . . .
H7B H 0.383997 0.077629 0.617641 0.048 Uiso 1 1 calc R U . . .
H7C H 0.439478 0.016781 0.629609 0.048 Uiso 1 1 calc R U . . .
C8 C 0.63249(13) 0.04506(8) 0.73904(12) 0.0390(4) Uani 1 1 d . . . . .
H8A H 0.621110 0.003514 0.740308 0.058 Uiso 1 1 calc R U . . .
H8B H 0.664883 0.057791 0.786157 0.058 Uiso 1 1 calc R U . . .
H8C H 0.677178 0.054198 0.700595 0.058 Uiso 1 1 calc R U . . .
C9 C 0.42810(13) 0.06239(8) 0.79615(10) 0.0299(3) Uani 1 1 d . . . . .
H9A H 0.362408 0.082604 0.790301 0.045 Uiso 1 1 calc R U . . .
H9B H 0.464493 0.073100 0.842803 0.045 Uiso 1 1 calc R U . . .
H9C H 0.416057 0.020874 0.795164 0.045 Uiso 1 1 calc R U . . .
C10 C 0.35757(10) 0.34714(6) 0.80227(8) 0.0165(3) Uani 1 1 d . . . . .
C11 C 0.43838(11) 0.37862(7) 0.83705(8) 0.0209(3) Uani 1 1 d . . . . .
H11 H 0.501971 0.380868 0.816058 0.025 Uiso 1 1 calc R U . . .
C12 C 0.42568(11) 0.40646(7) 0.90199(9) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.480890 0.427204 0.926171 0.029 Uiso 1 1 calc R U . . .
C13 C 0.33190(11) 0.40399(7) 0.93173(8) 0.0218(3) Uani 1 1 d . . . . .
H13 H 0.323998 0.423990 0.975835 0.026 Uiso 1 1 calc R U . . .
C14 C 0.24841(10) 0.37308(6) 0.89912(8) 0.0178(3) Uani 1 1 d . . . . .
C15 C 0.26343(10) 0.34331(6) 0.83384(8) 0.0165(3) Uani 1 1 d . . . . .
C16 C 0.07963(12) 0.30190(7) 0.97026(9) 0.0256(3) Uani 1 1 d . . . . .
H16A H 0.134217 0.282998 1.001055 0.038 Uiso 1 1 calc R U . . .
H16B H 0.062827 0.278802 0.926434 0.038 Uiso 1 1 calc R U . . .
H16C H 0.018805 0.305763 0.997332 0.038 Uiso 1 1 calc R U . . .
C17 C 0.02343(12) 0.41268(8) 0.88326(10) 0.0303(4) Uani 1 1 d . . . . .
H17A H 0.012192 0.392294 0.836754 0.045 Uiso 1 1 calc R U . . .
H17B H 0.046582 0.451873 0.874491 0.045 Uiso 1 1 calc R U . . .
H17C H -0.040663 0.414013 0.906969 0.045 Uiso 1 1 calc R U . . .
C18 C 0.14331(14) 0.41556(8) 1.03068(9) 0.0332(4) Uani 1 1 d . . . . .
H18A H 0.079258 0.416745 1.054449 0.050 Uiso 1 1 calc R U . . .
H18B H 0.164752 0.454773 1.020155 0.050 Uiso 1 1 calc R U . . .
H18C H 0.196418 0.396873 1.063026 0.050 Uiso 1 1 calc R U . . .
C19 C 0.37346(10) 0.36306(6) 0.64516(8) 0.0176(3) Uani 1 1 d . . . . .
C20 C 0.45248(11) 0.40317(7) 0.64438(9) 0.0239(3) Uani 1 1 d . . . . .
H20 H 0.506260 0.403266 0.682268 0.029 Uiso 1 1 calc R U . . .
C21 C 0.45241(13) 0.44281(8) 0.58837(10) 0.0314(4) Uani 1 1 d . . . . .
H21 H 0.507607 0.469003 0.586447 0.038 Uiso 1 1 calc R U . . .
C22 C 0.37120(13) 0.44400(7) 0.53507(9) 0.0285(3) Uani 1 1 d . . . . .
H22 H 0.371423 0.472059 0.497668 0.034 Uiso 1 1 calc R U . . .
C23 C 0.28866(11) 0.40552(6) 0.53403(8) 0.0208(3) Uani 1 1 d . . . . .
C24 C 0.29282(10) 0.36338(6) 0.58956(8) 0.0171(3) Uani 1 1 d . . . . .
C25 C 0.17008(13) 0.35912(8) 0.39074(10) 0.0310(4) Uani 1 1 d . . . . .
H25A H 0.151189 0.322528 0.412167 0.047 Uiso 1 1 calc R U . . .
H25B H 0.236817 0.355244 0.371004 0.047 Uiso 1 1 calc R U . . .
H25C H 0.118430 0.369699 0.351506 0.047 Uiso 1 1 calc R U . . .
C26 C 0.05167(14) 0.42148(9) 0.50235(11) 0.0385(4) Uani 1 1 d . . . . .
H26A H -0.001283 0.433187 0.464570 0.058 Uiso 1 1 calc R U . . .
H26B H 0.056706 0.450096 0.541476 0.058 Uiso 1 1 calc R U . . .
H26C H 0.033706 0.384136 0.522166 0.058 Uiso 1 1 calc R U . . .
C27 C 0.19810(15) 0.48653(8) 0.41716(10) 0.0357(4) Uani 1 1 d . . . . .
H27A H 0.260564 0.484733 0.391571 0.054 Uiso 1 1 calc R U . . .
H27B H 0.205032 0.516770 0.454214 0.054 Uiso 1 1 calc R U . . .
H27C H 0.139580 0.495074 0.382226 0.054 Uiso 1 1 calc R U . . .
P2 P 0.72825(3) 0.25655(2) -0.00248(2) 0.01880(8) Uani 1 1 d . . . . .
C28 C 0.79636(11) 0.24129(8) -0.08056(8) 0.0257(3) Uani 1 1 d . . . . .
C29 C 0.81650(14) 0.18428(10) -0.09619(10) 0.0387(4) Uani 1 1 d . . . . .
H29 H 0.790621 0.154369 -0.067877 0.046 Uiso 1 1 calc R U . . .
C30 C 0.87516(16) 0.17132(12) -0.15393(11) 0.0523(6) Uani 1 1 d . . . . .
H30 H 0.888257 0.132461 -0.165687 0.063 Uiso 1 1 calc R U . . .
C31 C 0.91385(13) 0.21492(14) -0.19364(10) 0.0554(7) Uani 1 1 d . . . . .
H31 H 0.955114 0.205964 -0.232074 0.066 Uiso 1 1 calc R U . . .
C32 C 0.89376(14) 0.27086(13) -0.17859(10) 0.0497(6) Uani 1 1 d . . . . .
H32 H 0.920512 0.300401 -0.207035 0.060 Uiso 1 1 calc R U . . .
C33 C 0.83460(12) 0.28523(10) -0.12211(9) 0.0356(4) Uani 1 1 d . . . . .
H33 H 0.820427 0.324264 -0.111959 0.043 Uiso 1 1 calc R U . . .
C34 C 0.59286(10) 0.24883(7) -0.02121(8) 0.0197(3) Uani 1 1 d . . . . .
C35 C 0.55010(11) 0.22198(8) -0.08390(8) 0.0255(3) Uani 1 1 d . . . . .
H35 H 0.592616 0.207346 -0.118857 0.031 Uiso 1 1 calc R U . . .
C36 C 0.44423(12) 0.21680(8) -0.09486(9) 0.0290(4) Uani 1 1 d . . . . .
H36 H 0.414273 0.198395 -0.137451 0.035 Uiso 1 1 calc R U . . .
C37 C 0.38228(11) 0.23837(8) -0.04391(9) 0.0264(3) Uani 1 1 d . . . . .
H37 H 0.310063 0.234941 -0.051985 0.032 Uiso 1 1 calc R U . . .
C38 C 0.42505(11) 0.26490(7) 0.01870(9) 0.0259(3) Uani 1 1 d . . . . .
H38 H 0.382138 0.279356 0.053515 0.031 Uiso 1 1 calc R U . . .
C39 C 0.53029(11) 0.27038(7) 0.03065(8) 0.0233(3) Uani 1 1 d . . . . .
H39 H 0.559818 0.288563 0.073533 0.028 Uiso 1 1 calc R U . . .
C40 C 0.75140(11) 0.32917(7) 0.02721(9) 0.0221(3) Uani 1 1 d . . . . .
C41 C 0.70176(14) 0.37356(8) -0.01310(11) 0.0355(4) Uani 1 1 d . . . . .
H41 H 0.656542 0.364929 -0.054661 0.043 Uiso 1 1 calc R U . . .
C42 C 0.71883(15) 0.42996(8) 0.00784(12) 0.0424(5) Uani 1 1 d . . . . .
H42 H 0.685555 0.460094 -0.019619 0.051 Uiso 1 1 calc R U . . .
C43 C 0.78405(14) 0.44272(8) 0.06851(11) 0.0363(4) Uani 1 1 d . . . . .
H43 H 0.794804 0.481546 0.082952 0.044 Uiso 1 1 calc R U . . .
C44 C 0.83370(13) 0.39912(8) 0.10825(10) 0.0322(4) Uani 1 1 d . . . . .
H44 H 0.879339 0.408100 0.149467 0.039 Uiso 1 1 calc R U . . .
C45 C 0.81700(11) 0.34217(7) 0.08804(9) 0.0254(3) Uani 1 1 d . . . . .
H45 H 0.850394 0.312228 0.115793 0.031 Uiso 1 1 calc R U . . .
C46 C 0.77532(10) 0.20612(6) 0.06570(8) 0.0194(3) Uani 1 1 d . . . . .
C47 C 0.88039(11) 0.20452(7) 0.08756(9) 0.0229(3) Uani 1 1 d . . . . .
H47 H 0.925674 0.230583 0.067025 0.027 Uiso 1 1 calc R U . . .
C48 C 0.91789(12) 0.16495(7) 0.13902(9) 0.0249(3) Uani 1 1 d . . . . .
H48 H 0.988718 0.164467 0.154780 0.030 Uiso 1 1 calc R U . . .
C49 C 0.85208(12) 0.12598(7) 0.16761(9) 0.0267(3) Uani 1 1 d . . . . .
H49 H 0.878091 0.098773 0.202840 0.032 Uiso 1 1 calc R U . . .
C50 C 0.74854(12) 0.12650(7) 0.14508(9) 0.0263(3) Uani 1 1 d . . . . .
H50 H 0.704135 0.099284 0.164365 0.032 Uiso 1 1 calc R U . . .
C51 C 0.70965(11) 0.16656(7) 0.09456(9) 0.0221(3) Uani 1 1 d . . . . .
H51 H 0.638580 0.167129 0.079582 0.027 Uiso 1 1 calc R U . . .
N2 N 0.04612(17) 0.53337(10) 0.71491(15) 0.0692(6) Uani 1 1 d . . . . .
C52 C 0.09793(14) 0.49500(8) 0.71062(11) 0.0352(4) Uani 1 1 d . . . . .
C53 C 0.16526(16) 0.44635(9) 0.70553(13) 0.0438(5) Uani 1 1 d . . . . .
H53A H 0.214070 0.454322 0.669352 0.066 Uiso 1 1 calc R U . . .
H53B H 0.124828 0.412307 0.690715 0.066 Uiso 1 1 calc R U . . .
H53C H 0.202547 0.439410 0.753053 0.066 Uiso 1 1 calc R U . . .
N3 N 0.2971(2) 0.56660(12) 0.18990(13) 0.0705(7) Uani 1 1 d . . . . .
C54 C 0.24513(19) 0.52868(12) 0.19572(11) 0.0495(6) Uani 1 1 d . . . . .
C55 C 0.17912(17) 0.47873(13) 0.20426(12) 0.0587(7) Uani 1 1 d . . . . .
H55A H 0.217476 0.443502 0.196333 0.088 Uiso 1 1 calc R U . . .
H55B H 0.119479 0.480853 0.168594 0.088 Uiso 1 1 calc R U . . .
H55C H 0.156323 0.478462 0.253568 0.088 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 V1 S2 98.81(4) . . ?
N1 V1 S1 94.46(4) . . ?
S2 V1 S1 120.614(16) . . ?
N1 V1 S3 97.43(4) . . ?
S2 V1 S3 114.845(16) . . ?
S1 V1 S3 120.319(16) . . ?
N1 V1 P1 177.10(4) . . ?
S2 V1 P1 83.401(14) . . ?
S1 V1 P1 82.788(14) . . ?
S3 V1 P1 83.264(14) . . ?
C6 S1 V1 110.71(5) . . ?
C15 S2 V1 110.20(5) . . ?
C24 S3 V1 110.32(5) . . ?
C1 P1 C10 109.51(6) . . ?
C1 P1 C19 109.35(6) . . ?
C10 P1 C19 108.11(7) . . ?
C1 P1 V1 110.34(5) . . ?
C10 P1 V1 109.70(4) . . ?
C19 P1 V1 109.80(5) . . ?
C7 Si1 C8 107.90(9) . . ?
C7 Si1 C9 113.04(8) . . ?
C8 Si1 C9 105.98(9) . . ?
C7 Si1 C5 110.56(8) . . ?
C8 Si1 C5 108.95(8) . . ?
C9 Si1 C5 110.21(7) . . ?
C16 Si2 C18 105.42(8) . . ?
C16 Si2 C17 112.03(8) . . ?
C18 Si2 C17 107.60(9) . . ?
C16 Si2 C14 113.58(7) . . ?
C18 Si2 C14 108.26(7) . . ?
C17 Si2 C14 109.64(7) . . ?
C25 Si3 C26 109.67(9) . . ?
C25 Si3 C27 108.30(9) . . ?
C26 Si3 C27 106.23(9) . . ?
C25 Si3 C23 113.14(7) . . ?
C26 Si3 C23 112.47(8) . . ?
C27 Si3 C23 106.66(8) . . ?
O1 N1 V1 176.76(12) . . ?
C2 C1 C6 120.27(13) . . ?
C2 C1 P1 124.86(11) . . ?
C6 C1 P1 114.86(9) . . ?
C3 C2 C1 119.98(14) . . ?
C4 C3 C2 119.52(13) . . ?
C3 C4 C5 122.66(13) . . ?
C4 C5 C6 116.98(13) . . ?
C4 C5 Si1 119.31(11) . . ?
C6 C5 Si1 123.70(10) . . ?
C1 C6 C5 120.46(12) . . ?
C1 C6 S1 121.08(10) . . ?
C5 C6 S1 118.45(11) . . ?
C11 C10 C15 119.99(13) . . ?
C11 C10 P1 124.93(11) . . ?
C15 C10 P1 115.08(10) . . ?
C12 C11 C10 120.01(13) . . ?
C11 C12 C13 119.77(13) . . ?
C12 C13 C14 122.53(14) . . ?
C13 C14 C15 117.11(13) . . ?
C13 C14 Si2 118.75(11) . . ?
C15 C14 Si2 124.13(10) . . ?
C10 C15 C14 120.52(12) . . ?
C10 C15 S2 121.22(11) . . ?
C14 C15 S2 118.24(10) . . ?
C20 C19 C24 120.10(13) . . ?
C20 C19 P1 124.77(11) . . ?
C24 C19 P1 115.09(10) . . ?
C21 C20 C19 119.98(14) . . ?
C20 C21 C22 119.57(14) . . ?
C21 C22 C23 122.83(15) . . ?
C22 C23 C24 116.73(14) . . ?
C22 C23 Si3 118.32(12) . . ?
C24 C23 Si3 124.88(11) . . ?
C19 C24 C23 120.66(13) . . ?
C19 C24 S3 121.22(11) . . ?
C23 C24 S3 118.12(11) . . ?
C34 P2 C46 110.33(7) . . ?
C34 P2 C28 112.27(7) . . ?
C46 P2 C28 105.49(7) . . ?
C34 P2 C40 107.05(7) . . ?
C46 P2 C40 111.39(7) . . ?
C28 P2 C40 110.39(8) . . ?
C29 C28 C33 120.27(16) . . ?
C29 C28 P2 118.19(13) . . ?
C33 C28 P2 121.40(15) . . ?
C28 C29 C30 119.4(2) . . ?
C31 C30 C29 119.8(2) . . ?
C32 C31 C30 120.82(18) . . ?
C31 C32 C33 120.8(2) . . ?
C32 C33 C28 118.9(2) . . ?
C35 C34 C39 120.55(13) . . ?
C35 C34 P2 122.03(11) . . ?
C39 C34 P2 117.41(11) . . ?
C34 C35 C36 119.20(14) . . ?
C37 C36 C35 120.32(15) . . ?
C38 C37 C36 120.40(14) . . ?
C37 C38 C39 120.14(14) . . ?
C38 C39 C34 119.38(14) . . ?
C45 C40 C41 119.74(15) . . ?
C45 C40 P2 121.94(12) . . ?
C41 C40 P2 118.32(12) . . ?
C42 C41 C40 119.75(17) . . ?
C43 C42 C41 120.35(18) . . ?
C42 C43 C44 120.16(17) . . ?
C43 C44 C45 120.16(16) . . ?
C40 C45 C44 119.84(15) . . ?
C51 C46 C47 119.70(14) . . ?
C51 C46 P2 120.82(11) . . ?
C47 C46 P2 119.41(11) . . ?
C48 C47 C46 119.92(14) . . ?
C47 C48 C49 119.98(14) . . ?
C50 C49 C48 120.40(15) . . ?
C51 C50 C49 120.23(14) . . ?
C50 C51 C46 119.75(14) . . ?
N2 C52 C53 179.3(3) . . ?
N3 C54 C55 178.8(3) . . ?
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 N1 1.7235(11) . ?
V1 S2 2.2986(4) . ?
V1 S1 2.2989(4) . ?
V1 S3 2.2993(4) . ?
V1 P1 2.3807(4) . ?
S1 C6 1.7889(13) . ?
S2 C15 1.7887(14) . ?
S3 C24 1.7832(14) . ?
P1 C1 1.8151(14) . ?
P1 C10 1.8170(14) . ?
P1 C19 1.8187(15) . ?
Si1 C7 1.8678(18) . ?
Si1 C8 1.8709(17) . ?
Si1 C9 1.8722(17) . ?
Si1 C5 1.8845(16) . ?
Si2 C16 1.8566(17) . ?
Si2 C18 1.8708(17) . ?
Si2 C17 1.8755(16) . ?
Si2 C14 1.8961(14) . ?
Si3 C25 1.8594(18) . ?
Si3 C26 1.8687(18) . ?
Si3 C27 1.8729(18) . ?
Si3 C23 1.9047(16) . ?
N1 O1 1.2154(15) . ?
C1 C2 1.3982(18) . ?
C1 C6 1.405(2) . ?
C2 C3 1.389(2) . ?
C3 C4 1.388(2) . ?
C4 C5 1.405(2) . ?
C5 C6 1.4205(19) . ?
C10 C11 1.3995(19) . ?
C10 C15 1.4114(18) . ?
C11 C12 1.383(2) . ?
C12 C13 1.389(2) . ?
C13 C14 1.403(2) . ?
C14 C15 1.417(2) . ?
C19 C20 1.3967(19) . ?
C19 C24 1.410(2) . ?
C20 C21 1.385(2) . ?
C21 C22 1.387(2) . ?
C22 C23 1.405(2) . ?
C23 C24 1.416(2) . ?
P2 C34 1.7897(14) . ?
P2 C46 1.7916(15) . ?
P2 C28 1.7918(16) . ?
P2 C40 1.7961(16) . ?
C28 C29 1.389(3) . ?
C28 C33 1.396(2) . ?
C29 C30 1.397(2) . ?
C30 C31 1.374(4) . ?
C31 C32 1.363(4) . ?
C32 C33 1.390(3) . ?
C34 C35 1.390(2) . ?
C34 C39 1.404(2) . ?
C35 C36 1.392(2) . ?
C36 C37 1.386(2) . ?
C37 C38 1.385(2) . ?
C38 C39 1.386(2) . ?
C40 C45 1.388(2) . ?
C40 C41 1.402(2) . ?
C41 C42 1.382(3) . ?
C42 C43 1.382(3) . ?
C43 C44 1.383(3) . ?
C44 C45 1.391(2) . ?
C46 C51 1.397(2) . ?
C46 C47 1.4037(19) . ?
C47 C48 1.383(2) . ?
C48 C49 1.387(2) . ?
C49 C50 1.387(2) . ?
C50 C51 1.385(2) . ?
N2 C52 1.130(3) . ?
C52 C53 1.445(3) . ?
N3 C54 1.127(4) . ?
C54 C55 1.467(4) . ?
