# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic20289
_database_code_depnum_ccdc_archive 'CCDC 2017300'
loop_
_audit_author_name
_audit_author_address
'Hung Ruei Pan'
;National Cheng Kung University
Taiwan
;
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H62 N3 O P2 S3 Si3 V'
_chemical_formula_weight         1074.40

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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'

_cell_length_a                   13.1191(2)
_cell_length_b                   23.2974(5)
_cell_length_c                   18.4253(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.8117(4)
_cell_angle_gamma                90
_cell_volume                     5611.68(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22341
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.98

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    0.450
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47193
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16360
_reflns_number_gt                13619
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+2.5505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16360
_refine_ls_number_parameters     624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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) . ?

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) . . ?

_refine_diff_density_max         0.460
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
