#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:53:53 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716788.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_7716788
loop_
_publ_author_name
'Rumi, Sultana P.'
'Zakharov, Lev N.'
'Desnoyer, Addison N.'
_publ_section_title
;
 A twist on a classic scaffold: rational design of a new bimetallic
 platform.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18828
_journal_page_last               18833
_journal_paper_doi               10.1039/d4dt01840k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C23 H52 Cl N3 Si2 V, C3 H7'
_chemical_formula_sum            'C26 H59 Cl N3 Si2 V'
_chemical_formula_weight         556.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-06-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                99.871(2)
_cell_angle_beta                 98.470(2)
_cell_angle_gamma                97.611(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9740(2)
_cell_length_b                   12.5557(3)
_cell_length_c                   16.7867(3)
_cell_measurement_reflns_used    10636
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.8120
_cell_measurement_theta_min      2.7130
_cell_volume                     1616.14(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 114.00   0.50    0.40    --   47.14  77.00 150.00   52
  2  ω     91.00 174.00   0.50    1.20    --  104.22  15.00 120.00  166
  3  ω    117.00 154.00   0.50    1.20    --  104.22   0.00  90.00   74
  4  ω     32.00  84.00   0.50    1.20    --  104.22   0.00  90.00  104
  5  ω    142.00 178.00   0.50    1.20    --  104.22  15.00-150.00   72
  6  ω     98.00 175.00   0.50    1.20    --  104.22  45.00-180.00  154
  7  ω     94.00 120.00   0.50    1.20    --  104.22  15.00-150.00   52
  8  ω    -72.00  24.00   0.50    0.40    --  -47.14  87.00  87.00  192
  9  ω    -88.00 -62.00   0.50    1.20    --  -86.25  87.00  87.00   52
 10  ω    -54.00 -28.00   0.50    1.20    --  -86.25  87.00  87.00   52
 11  ω    -41.00   3.00   0.50    0.40    --  -47.14  37.00  30.00   88
 12  ω    -22.00  26.00   0.50    0.40    --  -47.14  19.00 150.00   96
 13  ω    -11.00  14.00   0.50    0.40    --  -47.14  19.00   0.00   50
 14  ω    -21.00  15.00   0.50    0.40    --  -47.14  19.00-120.00   72
 15  ω   -158.00-108.00   0.50    1.20    --  -86.25 -94.00 -60.00  100
 16  ω   -120.00 -88.00   0.50    1.20    --  -86.25 -87.00 -29.00   64
 17  ω   -159.00 -85.00   0.50    1.20    --  -86.25 -77.00  60.00  148
 18  ω   -115.00 -90.00   0.50    0.40    --  -47.14 -77.00  90.00   50
 19  ω   -111.00 -86.00   0.50    0.40    --  -47.14 -77.00  30.00   50
 20  ω     32.00  68.00   0.50    1.20    --  104.22 -61.00  30.00   72
 21  ω     32.00  98.00   0.50    1.20    --  104.22 -77.00 120.00  132
 22  ω    113.00 139.00   0.50    1.20    --  104.22  87.00  87.00   52
 23  ω    143.00 170.00   0.50    1.20    --  104.22  87.00  87.00   54
 24  ω     35.00  71.00   0.50    1.20    --  104.22 -61.00  60.00   72
 25  ω     32.00  57.00   0.50    1.20    --  104.22 -61.00 120.00   50
 26  ω     42.00  94.00   0.50    1.20    --  104.22 -77.00 -30.00  104
 27  ω     32.00  71.00   0.50    1.20    --  104.22 -61.00 -30.00   78
 28  ω     33.00 102.00   0.50    1.20    --  104.22 -77.00 -90.00  138
 29  ω     32.00  86.00   0.50    1.20    --  104.22 -77.00-150.00  108
 30  ω     65.00 106.00   0.50    1.20    --  104.22 -94.00 -90.00   82
 31  ω     57.00 106.00   0.50    1.20    --  104.22 -94.00-150.00   98
 32  ω     32.00  62.00   0.50    1.20    --  104.22 -94.00 -90.00   60
 33  ω     57.00  82.00   0.50    1.20    --  104.22 -87.00 -29.00   50
 34  ω      5.00  58.00   0.50    0.40    --   47.14 -87.00 -29.00  106
 35  ω     54.00 103.00   0.50    1.20    --  104.22 -94.00  30.00   98
 36  ω     68.00 105.00   0.50    1.20    --  104.22 -94.00 120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1395976000
_diffrn_orient_matrix_UB_12      -0.0570017000
_diffrn_orient_matrix_UB_13      -0.0740654000
_diffrn_orient_matrix_UB_21      0.1357708000
_diffrn_orient_matrix_UB_22      -0.0545666000
_diffrn_orient_matrix_UB_23      -0.0411554000
_diffrn_orient_matrix_UB_31      -0.0354730000
_diffrn_orient_matrix_UB_32      -0.0984934000
_diffrn_orient_matrix_UB_33      0.0420588000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18382
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.170
_diffrn_reflns_theta_min         2.713
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0325
_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)+(0.0323P)²+0.9622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5414
_reflns_number_total             6426
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01840k2.cif
_cod_data_source_block           and022_auto
_cod_depositor_comments
'Adding full bibliography for 7716783--7716789.cif.'
_cod_original_cell_volume        1616.14(6)
_cod_database_code               7716788
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C50H112N6Si4V2Cl2
_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_max   0.922
_shelx_estimated_absorpt_t_min   0.287
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C6(H6), C9(H9), C12(H12), C21(H21), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C2(H2A,H2B), C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B), C25(H25A,
 H25B), C24(H24A,H24B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,
 H14C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,
 H23B,H23C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C),
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.534
_oxdiff_exptl_absorpt_empirical_full_min 0.508
loop_
_space_group_symop_operation_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_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 0.43914(4) 0.39083(2) 0.30190(2) 0.01890(9) Uani 1 1 d . . . . .
Cl1 Cl 0.68610(6) 0.34247(4) 0.36448(3) 0.02987(12) Uani 1 1 d . . . . .
Si2 Si 0.52917(6) 0.60679(4) 0.21725(3) 0.02147(12) Uani 1 1 d . . . . .
Si1 Si 0.20041(7) 0.15689(4) 0.19189(3) 0.02401(12) Uani 1 1 d . . . . .
N3 N 0.4352(2) 0.53852(13) 0.28593(9) 0.0220(3) Uani 1 1 d . . . . .
N1 N 0.3223(2) 0.43896(12) 0.40667(9) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.2398(2) 0.27808(13) 0.26514(9) 0.0236(3) Uani 1 1 d . . . . .
C5 C 0.3709(3) 0.60922(16) 0.35036(12) 0.0266(4) Uani 1 1 d . . . . .
H5A H 0.306942 0.661315 0.325584 0.032 Uiso 1 1 calc R U . . .
H5B H 0.469128 0.652097 0.391391 0.032 Uiso 1 1 calc R U . . .
C2 C 0.1748(3) 0.34865(17) 0.39987(12) 0.0275(4) Uani 1 1 d . . . . .
H2A H 0.085389 0.377130 0.428659 0.033 Uiso 1 1 calc R U . . .
H2B H 0.214978 0.289721 0.426302 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2542(3) 0.54103(16) 0.39233(12) 0.0263(4) Uani 1 1 d . . . . .
H4A H 0.243013 0.585025 0.445600 0.032 Uiso 1 1 calc R U . . .
H4B H 0.138542 0.520841 0.357906 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4136(3) 0.11730(17) 0.17116(13) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.491745 0.187433 0.173613 0.038 Uiso 1 1 calc R U . . .
C1 C 0.4267(2) 0.45229(15) 0.49010(11) 0.0232(4) Uani 1 1 d . . . . .
H1A H 0.474190 0.384124 0.494462 0.028 Uiso 1 1 calc R U . . .
H1B H 0.350758 0.462745 0.531464 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7382(3) 0.69889(16) 0.26930(13) 0.0298(4) Uani 1 1 d . . . . .
H6 H 0.797917 0.719280 0.224389 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5708(3) 0.49885(16) 0.13176(12) 0.0271(4) Uani 1 1 d . . . . .
H9 H 0.469999 0.487041 0.086284 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0997(2) 0.30296(17) 0.31053(12) 0.0282(4) Uani 1 1 d . . . . .
H3A H 0.016187 0.235439 0.305740 0.034 Uiso 1 1 calc R U . . .
H3B H 0.038579 0.357062 0.286862 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3794(3) 0.69403(17) 0.17206(13) 0.0312(4) Uani 1 1 d . . . . .
H12 H 0.372095 0.756084 0.216865 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0676(3) 0.04519(18) 0.23053(15) 0.0388(5) Uani 1 1 d . . . . .
H21 H -0.045956 0.069444 0.234301 0.047 Uiso 1 1 calc R U . . .
C7 C 0.8580(3) 0.6392(2) 0.31863(16) 0.0430(6) Uani 1 1 d . . . . .
H7A H 0.807937 0.621297 0.365573 0.064 Uiso 1 1 calc R U . . .
H7B H 0.969754 0.686336 0.338430 0.064 Uiso 1 1 calc R U . . .
H7C H 0.873341 0.571490 0.283562 0.064 Uiso 1 1 calc R U . . .
C15 C 0.0675(3) 0.17463(19) 0.09249(13) 0.0364(5) Uani 1 1 d . . . . .
H15 H 0.057004 0.104917 0.051713 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7303(3) 0.5313(2) 0.09531(15) 0.0426(6) Uani 1 1 d . . . . .
H10A H 0.724379 0.601382 0.077648 0.064 Uiso 1 1 calc R U . . .
H10B H 0.735370 0.474770 0.047997 0.064 Uiso 1 1 calc R U . . .
H10C H 0.833315 0.538615 0.136916 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5784(3) 0.38895(17) 0.15820(13) 0.0324(5) Uani 1 1 d . . . . .
H11A H 0.670608 0.397978 0.205548 0.049 Uiso 1 1 calc R U . . .
H11B H 0.600984 0.335677 0.112708 0.049 Uiso 1 1 calc R U . . .
H11C H 0.468386 0.362629 0.173311 0.049 Uiso 1 1 calc R U . . .
C14 C 0.1972(3) 0.6305(2) 0.14044(15) 0.0403(5) Uani 1 1 d . . . . .
H14A H 0.122534 0.679526 0.119974 0.060 Uiso 1 1 calc R U . . .
H14B H 0.152569 0.601883 0.185295 0.060 Uiso 1 1 calc R U . . .
H14C H 0.199936 0.569500 0.095846 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4500(4) 0.7436(2) 0.10360(16) 0.0454(6) Uani 1 1 d . . . . .
H13A H 0.458854 0.684610 0.058689 0.068 Uiso 1 1 calc R U . . .
H13B H 0.564010 0.787070 0.125600 0.068 Uiso 1 1 calc R U . . .
H13C H 0.372268 0.790817 0.082923 0.068 Uiso 1 1 calc R U . . .
C25 C 0.5833(4) 1.0087(2) 0.48371(16) 0.0496(7) Uani 1 1 d . . . . .
H25A H 0.557280 0.989064 0.423008 0.060 Uiso 1 1 calc R U . . .
H25B H 0.657591 0.957887 0.503164 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4024(4) 0.0496(2) 0.08500(17) 0.0534(7) Uani 1 1 d . . . . .
H19A H 0.314960 -0.015826 0.076671 0.080 Uiso 1 1 calc R U . . .
H19B H 0.514026 0.027483 0.079170 0.080 Uiso 1 1 calc R U . . .
H19C H 0.371073 0.093719 0.043987 0.080 Uiso 1 1 calc R U . . .
C20 C 0.5028(3) 0.0605(2) 0.23522(17) 0.0453(6) Uani 1 1 d . . . . .
H20A H 0.510237 0.104378 0.290205 0.068 Uiso 1 1 calc R U . . .
H20B H 0.618672 0.052804 0.224682 0.068 Uiso 1 1 calc R U . . .
H20C H 0.436492 -0.012222 0.231765 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1402(4) 0.0297(2) 0.31707(17) 0.0520(7) Uani 1 1 d . . . . .
H23A H 0.050035 -0.011060 0.339050 0.078 Uiso 1 1 calc R U . . .
H23B H 0.180557 0.101523 0.353026 0.078 Uiso 1 1 calc R U . . .
H23C H 0.236315 -0.011245 0.314316 0.078 Uiso 1 1 calc R U . . .
C8 C 0.7156(3) 0.8065(2) 0.32209(18) 0.0476(6) Uani 1 1 d . . . . .
H8A H 0.643484 0.845618 0.288689 0.071 Uiso 1 1 calc R U . . .
H8B H 0.828332 0.852067 0.343153 0.071 Uiso 1 1 calc R U . . .
H8C H 0.660646 0.790789 0.368216 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1515(4) 0.2668(2) 0.05564(17) 0.0570(8) Uani 1 1 d . . . . .
H17A H 0.079713 0.270058 0.003715 0.086 Uiso 1 1 calc R U . . .
H17B H 0.265233 0.252702 0.045558 0.086 Uiso 1 1 calc R U . . .
H17C H 0.163326 0.336688 0.093995 0.086 Uiso 1 1 calc R U . . .
C22 C 0.0287(5) -0.0650(2) 0.16943(19) 0.0611(8) Uani 1 1 d . . . . .
H22A H 0.136104 -0.093240 0.163977 0.092 Uiso 1 1 calc R U . . .
H22B H -0.026141 -0.054337 0.115798 0.092 Uiso 1 1 calc R U . . .
H22C H -0.048645 -0.117493 0.189613 0.092 Uiso 1 1 calc R U . . .
C24 C 0.6831(5) 1.1244(2) 0.50842(18) 0.0581(8) Uani 1 1 d . . . . .
H24A H 0.610472 1.175323 0.487702 0.070 Uiso 1 1 calc R U . . .
H24B H 0.707506 1.144969 0.569093 0.070 Uiso 1 1 calc R U . . .
C16 C -0.1140(4) 0.1917(3) 0.10361(18) 0.0667(9) Uani 1 1 d . . . . .
H16A H -0.108573 0.259005 0.143994 0.100 Uiso 1 1 calc R U . . .
H16B H -0.170144 0.129215 0.123019 0.100 Uiso 1 1 calc R U . . .
H16C H -0.179829 0.197955 0.050985 0.100 Uiso 1 1 calc R U . . .
C26 C 0.8500(5) 1.1382(3) 0.4766(2) 0.0691(9) Uani 1 1 d . . . . .
H26A H 0.826831 1.120448 0.416409 0.104 Uiso 1 1 calc R U . . .
H26B H 0.923643 1.088983 0.497510 0.104 Uiso 1 1 calc R U . . .
H26C H 0.908134 1.214198 0.495037 0.104 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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
N3 V1 Cl1 120.41(5) . . ?
N3 V1 N1 85.13(6) . . ?
N3 V1 N2 121.88(7) . . ?
N1 V1 Cl1 100.29(4) . . ?
N2 V1 Cl1 117.70(5) . . ?
N2 V1 N1 85.69(6) . . ?
N3 Si2 C6 111.56(9) . . ?
N3 Si2 C9 107.50(8) . . ?
N3 Si2 C12 110.48(9) . . ?
C6 Si2 C9 109.86(10) . . ?
C12 Si2 C6 108.23(9) . . ?
C12 Si2 C9 109.18(9) . . ?
N2 Si1 C18 108.83(9) . . ?
N2 Si1 C21 109.49(9) . . ?
N2 Si1 C15 110.88(9) . . ?
C18 Si1 C21 111.56(10) . . ?
C18 Si1 C15 109.71(11) . . ?
C15 Si1 C21 106.37(11) . . ?
Si2 N3 V1 129.27(9) . . ?
C5 N3 V1 114.67(12) . . ?
C5 N3 Si2 115.05(12) . . ?
C2 N1 V1 104.54(11) . . ?
C2 N1 C4 109.32(15) . . ?
C4 N1 V1 104.49(11) . . ?
C1 N1 V1 118.46(12) . . ?
C1 N1 C2 106.81(14) . . ?
C1 N1 C4 112.73(14) . . ?
Si1 N2 V1 132.09(9) . . ?
C3 N2 V1 110.81(12) . . ?
C3 N2 Si1 117.10(12) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 C4 110.57(16) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 109.98(15) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
N1 C4 C5 111.58(16) . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
Si1 C18 H18 106.1 . . ?
C19 C18 Si1 113.19(18) . . ?
C19 C18 H18 106.1 . . ?
C20 C18 Si1 114.70(16) . . ?
C20 C18 H18 106.1 . . ?
C20 C18 C19 109.8(2) . . ?
N1 C1 C1 113.58(18) . 2_666 ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C1 C1 H1A 108.9 2_666 . ?
C1 C1 H1B 108.9 2_666 . ?
H1A C1 H1B 107.7 . . ?
Si2 C6 H6 106.4 . . ?
C7 C6 Si2 112.13(15) . . ?
C7 C6 H6 106.4 . . ?
C7 C6 C8 110.6(2) . . ?
C8 C6 Si2 114.28(16) . . ?
C8 C6 H6 106.4 . . ?
Si2 C9 H9 106.7 . . ?
C10 C9 Si2 114.78(15) . . ?
C10 C9 H9 106.7 . . ?
C11 C9 Si2 111.89(13) . . ?
C11 C9 H9 106.7 . . ?
C11 C9 C10 109.59(19) . . ?
N2 C3 C2 109.23(16) . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
Si2 C12 H12 107.6 . . ?
C14 C12 Si2 112.10(15) . . ?
C14 C12 H12 107.6 . . ?
C14 C12 C13 110.56(19) . . ?
C13 C12 Si2 111.28(16) . . ?
C13 C12 H12 107.6 . . ?
Si1 C21 H21 106.0 . . ?
C23 C21 Si1 114.71(16) . . ?
C23 C21 H21 106.0 . . ?
C23 C21 C22 110.8(2) . . ?
C22 C21 Si1 112.64(17) . . ?
C22 C21 H21 106.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C15 H15 107.2 . . ?
C17 C15 Si1 113.19(16) . . ?
C17 C15 H15 107.2 . . ?
C16 C15 Si1 111.65(17) . . ?
C16 C15 H15 107.2 . . ?
C16 C15 C17 110.1(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C25 C25 H25A 108.5 2_676 . ?
C25 C25 H25B 108.5 2_676 . ?
C25 C25 C24 115.1(3) 2_676 . ?
H25A C25 H25B 107.5 . . ?
C24 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C24 C25 113.7(3) . . ?
C26 C24 H24A 108.8 . . ?
C26 C24 H24B 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 Cl1 2.2970(5) . ?
V1 N3 1.9223(16) . ?
V1 N1 2.1435(15) . ?
V1 N2 1.9303(16) . ?
Si2 N3 1.7461(16) . ?
Si2 C6 1.896(2) . ?
Si2 C9 1.897(2) . ?
Si2 C12 1.889(2) . ?
Si1 N2 1.7448(16) . ?
Si1 C18 1.897(2) . ?
Si1 C21 1.905(2) . ?
Si1 C15 1.904(2) . ?
N3 C5 1.475(2) . ?
N1 C2 1.498(2) . ?
N1 C4 1.499(2) . ?
N1 C1 1.491(2) . ?
N2 C3 1.479(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.511(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.512(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C18 H18 1.0000 . ?
C18 C19 1.531(3) . ?
C18 C20 1.531(3) . ?
C1 C1 1.513(4) 2_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C7 1.527(3) . ?
C6 C8 1.531(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.528(3) . ?
C9 C11 1.526(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C14 1.533(3) . ?
C12 C13 1.539(3) . ?
C21 H21 1.0000 . ?
C21 C23 1.537(4) . ?
C21 C22 1.539(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C17 1.527(4) . ?
C15 C16 1.524(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C25 C25 1.513(6) 2_676 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.518(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C26 1.506(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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
V1 N3 C5 C4 -24.70(19) . . . . ?
V1 N1 C2 C3 -33.83(18) . . . . ?
V1 N1 C4 C5 -35.36(17) . . . . ?
V1 N1 C1 C1 67.6(2) . . . 2_666 ?
V1 N2 C3 C2 -40.19(19) . . . . ?
Si2 N3 C5 C4 165.70(13) . . . . ?
Si1 N2 C3 C2 139.05(14) . . . . ?
N3 Si2 C6 C7 49.76(19) . . . . ?
N3 Si2 C6 C8 -77.07(18) . . . . ?
N3 Si2 C9 C10 -147.15(16) . . . . ?
N3 Si2 C9 C11 -21.45(17) . . . . ?
N3 Si2 C12 C14 -48.58(18) . . . . ?
N3 Si2 C12 C13 -172.98(15) . . . . ?
N3 C5 C4 N1 40.7(2) . . . . ?
N1 C2 C3 N2 49.8(2) . . . . ?
N2 Si1 C18 C19 -152.87(17) . . . . ?
N2 Si1 C18 C20 80.03(17) . . . . ?
C2 N1 C4 C5 -146.80(16) . . . . ?
C2 N1 C1 C1 -174.9(2) . . . 2_666 ?
C4 N1 C2 C3 77.58(19) . . . . ?
C4 N1 C1 C1 -54.8(3) . . . 2_666 ?
C18 Si1 N2 V1 19.43(15) . . . . ?
C18 Si1 N2 C3 -159.61(14) . . . . ?
C1 N1 C2 C3 -160.17(16) . . . . ?
C1 N1 C4 C5 94.58(18) . . . . ?
C6 Si2 N3 V1 -99.89(12) . . . . ?
C6 Si2 N3 C5 67.87(15) . . . . ?
C6 Si2 C9 C10 -25.58(19) . . . . ?
C6 Si2 C9 C11 100.12(16) . . . . ?
C6 Si2 C12 C14 -170.99(16) . . . . ?
C6 Si2 C12 C13 64.61(18) . . . . ?
C9 Si2 N3 V1 20.62(14) . . . . ?
C9 Si2 N3 C5 -171.62(13) . . . . ?
C9 Si2 C6 C7 -69.35(18) . . . . ?
C9 Si2 C6 C8 163.82(17) . . . . ?
C9 Si2 C12 C14 69.45(18) . . . . ?
C9 Si2 C12 C13 -54.95(18) . . . . ?
C12 Si2 N3 V1 139.67(11) . . . . ?
C12 Si2 N3 C5 -52.57(16) . . . . ?
C12 Si2 C6 C7 171.51(17) . . . . ?
C12 Si2 C6 C8 44.7(2) . . . . ?
C12 Si2 C9 C10 92.97(18) . . . . ?
C12 Si2 C9 C11 -141.33(15) . . . . ?
C21 Si1 N2 V1 141.60(13) . . . . ?
C21 Si1 N2 C3 -37.43(17) . . . . ?
C21 Si1 C18 C19 86.21(19) . . . . ?
C21 Si1 C18 C20 -40.89(19) . . . . ?
C15 Si1 N2 V1 -101.33(14) . . . . ?
C15 Si1 N2 C3 79.63(16) . . . . ?
C15 Si1 C18 C19 -31.4(2) . . . . ?
C15 Si1 C18 C20 -158.50(16) . . . . ?
C25 C25 C24 C26 178.7(3) 2_676 . . . ?
