# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_sh_661_1
_database_code_depnum_ccdc_archive 'CCDC 2493563'
loop_
_audit_author_name
_audit_author_address
'Vasilisa Krivovicheva'
;Florida International University
United States of America
;
_audit_update_record             
;
2025-10-06 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H48 N O Si3 V'
_chemical_formula_sum            'C37 H48 N O Si3 V'
_chemical_formula_weight         657.97
_chemical_melting_point          ?
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.8811(7)
_cell_length_b                   14.3289(9)
_cell_length_c                   22.4754(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.0810(10)
_cell_angle_gamma                90
_cell_volume                     3767.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40057
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.063
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_temperature      172(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5442
_reflns_number_total             6662
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.073
_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)+(0.0387P)²+2.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_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 Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C14(H14), C13(H13), C37(H37), C31(H31), C27(H27),
 C21(H21), C36(H36), C30(H30), C25(H25), C22(H22), C23(H23), C29(H29), C35(H35),
  C33(H33), C28(H28), C24(H24), C34(H34)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C5(H5A,H5B,H5C), C15(H15A,H15B,H15C), C8(H8A,H8B,H8C),
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.29795(3) 0.31032(3) 0.54845(2) 0.03123(11) Uani 1 1 d . . . . .
Si1 Si 0.17323(5) 0.29740(4) 0.40156(3) 0.03454(15) Uani 1 1 d . . . . .
Si2 Si 0.30233(5) 0.54074(4) 0.60562(3) 0.03907(16) Uani 1 1 d . . . . .
Si3 Si 0.27050(6) 0.19551(5) 0.67860(3) 0.04201(17) Uani 1 1 d . . . . .
O1 O 0.21503(13) 0.30336(11) 0.47405(7) 0.0414(4) Uani 1 1 d . . . . .
N006 N 0.81803(15) 0.03343(13) 0.54549(9) 0.0408(5) Uani 1 1 d . . . . .
C9 C 0.54739(17) 0.21785(15) 0.56160(10) 0.0333(5) Uani 1 1 d . . . . .
C1 C 0.34152(17) 0.42119(16) 0.58499(10) 0.0353(5) Uani 1 1 d . . . . .
C12 C 0.73002(17) 0.09370(15) 0.55063(10) 0.0340(5) Uani 1 1 d . . . . .
C11 C 0.62520(18) 0.09099(16) 0.50948(10) 0.0373(5) Uani 1 1 d . . . . .
H11 H 0.615123 0.046966 0.477377 0.045 Uiso 1 1 calc R U . . .
C10 C 0.53733(18) 0.15162(15) 0.51544(10) 0.0364(5) Uani 1 1 d . . . . .
H10 H 0.467891 0.148087 0.487209 0.044 Uiso 1 1 calc R U . . .
C2 C 0.44864(17) 0.37302(16) 0.58765(10) 0.0355(5) Uani 1 1 d . . . . .
C4 C 0.20573(18) 0.24009(16) 0.60309(10) 0.0378(5) Uani 1 1 d . . . . .
H4A H 0.142219 0.281743 0.609142 0.045 Uiso 1 1 calc R U . . .
H4B H 0.170531 0.185842 0.579623 0.045 Uiso 1 1 calc R U . . .
C20 C 0.27713(18) 0.22892(17) 0.36537(10) 0.0375(5) Uani 1 1 d . . . . .
C3 C 0.45041(18) 0.27878(16) 0.56587(10) 0.0349(5) Uani 1 1 d . . . . .
C14 C 0.65109(18) 0.21981(16) 0.60241(10) 0.0378(5) Uani 1 1 d . . . . .
H14 H 0.660528 0.263439 0.634728 0.045 Uiso 1 1 calc R U . . .
C13 C 0.73990(18) 0.16007(16) 0.59695(10) 0.0374(5) Uani 1 1 d . . . . .
H13 H 0.809209 0.164102 0.625245 0.045 Uiso 1 1 calc R U . . .
C32 C 0.03040(18) 0.23782(17) 0.38887(11) 0.0407(5) Uani 1 1 d . . . . .
C26 C 0.15977(17) 0.41920(17) 0.37117(11) 0.0401(5) Uani 1 1 d . . . . .
C37 C -0.02898(19) 0.22417(17) 0.43595(12) 0.0440(6) Uani 1 1 d . . . . .
H37 H 0.005312 0.241566 0.475797 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8046(2) -0.03692(17) 0.49896(12) 0.0480(6) Uani 1 1 d . . . . .
H16A H 0.736229 -0.074174 0.501077 0.072 Uiso 1 1 calc R U . . .
H16B H 0.871935 -0.077598 0.504881 0.072 Uiso 1 1 calc R U . . .
H16C H 0.796460 -0.006828 0.459281 0.072 Uiso 1 1 calc R U . . .
C31 C 0.15046(19) 0.49371(18) 0.40979(12) 0.0472(6) Uani 1 1 d . . . . .
H31 H 0.156560 0.482493 0.451892 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3511(2) 0.62750(18) 0.55384(12) 0.0533(6) Uani 1 1 d . . . . .
H5A H 0.432935 0.618885 0.553813 0.080 Uiso 1 1 calc R U . . .
H5B H 0.337679 0.690743 0.567655 0.080 Uiso 1 1 calc R U . . .
H5C H 0.308396 0.618512 0.512819 0.080 Uiso 1 1 calc R U . . .
C15 C 0.92814(19) 0.04399(18) 0.58486(13) 0.0514(6) Uani 1 1 d . . . . .
H15A H 0.958381 0.106551 0.579746 0.077 Uiso 1 1 calc R U . . .
H15B H 0.981465 -0.002904 0.574388 0.077 Uiso 1 1 calc R U . . .
H15C H 0.918819 0.035437 0.626982 0.077 Uiso 1 1 calc R U . . .
C8 C 0.55798(18) 0.42687(17) 0.60972(12) 0.0473(6) Uani 1 1 d . . . . .
H8A H 0.619204 0.402788 0.589883 0.071 Uiso 1 1 calc R U . . .
H8B H 0.579727 0.419437 0.653574 0.071 Uiso 1 1 calc R U . . .
H8C H 0.545623 0.493145 0.599954 0.071 Uiso 1 1 calc R U . . .
C27 C 0.1513(2) 0.4388(2) 0.30978(12) 0.0531(7) Uani 1 1 d . . . . .
H27 H 0.157203 0.389386 0.282326 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2709(2) 0.13207(19) 0.36197(12) 0.0551(7) Uani 1 1 d . . . . .
H21 H 0.207865 0.101128 0.374089 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3663(2) 0.56624(19) 0.68582(12) 0.0557(7) Uani 1 1 d . . . . .
H6A H 0.342899 0.518022 0.712082 0.084 Uiso 1 1 calc R U . . .
H6B H 0.339741 0.627331 0.697272 0.084 Uiso 1 1 calc R U . . .
H6C H 0.449821 0.566767 0.690237 0.084 Uiso 1 1 calc R U . . .
C36 C -0.1377(2) 0.18551(19) 0.42590(16) 0.0593(8) Uani 1 1 d . . . . .
H36 H -0.176709 0.175999 0.458870 0.071 Uiso 1 1 calc R U . . .
C30 C 0.1322(2) 0.5850(2) 0.38769(15) 0.0593(7) Uani 1 1 d . . . . .
H30 H 0.125566 0.634965 0.414625 0.071 Uiso 1 1 calc R U . . .
C25 C 0.3701(2) 0.26984(19) 0.34618(14) 0.0588(7) Uani 1 1 d . . . . .
H25 H 0.377443 0.335865 0.347327 0.071 Uiso 1 1 calc R U . . .
C7 C 0.1440(2) 0.5406(2) 0.59826(14) 0.0591(7) Uani 1 1 d . . . . .
H7A H 0.109301 0.532583 0.555703 0.089 Uiso 1 1 calc R U . . .
H7B H 0.118853 0.600041 0.613117 0.089 Uiso 1 1 calc R U . . .
H7C H 0.120463 0.489225 0.622097 0.089 Uiso 1 1 calc R U . . .
C19 C 0.3436(3) 0.2915(2) 0.72672(12) 0.0607(7) Uani 1 1 d . . . . .
H19A H 0.403288 0.318799 0.707069 0.091 Uiso 1 1 calc R U . . .
H19B H 0.378280 0.266308 0.766242 0.091 Uiso 1 1 calc R U . . .
H19C H 0.287728 0.339629 0.732100 0.091 Uiso 1 1 calc R U . . .
C22 C 0.3544(3) 0.0794(2) 0.34130(14) 0.0640(8) Uani 1 1 d . . . . .
H22 H 0.348265 0.013318 0.339856 0.077 Uiso 1 1 calc R U . . .
C17 C 0.3756(3) 0.1006(2) 0.67144(13) 0.0642(8) Uani 1 1 d . . . . .
H17A H 0.337571 0.051116 0.645267 0.096 Uiso 1 1 calc R U . . .
H17B H 0.405370 0.074905 0.711497 0.096 Uiso 1 1 calc R U . . .
H17C H 0.438815 0.126220 0.653792 0.096 Uiso 1 1 calc R U . . .
C23 C 0.4444(2) 0.1219(2) 0.32322(14) 0.0639(8) Uani 1 1 d . . . . .
H23 H 0.501523 0.085821 0.309126 0.077 Uiso 1 1 calc R U . . .
C29 C 0.1241(2) 0.6018(2) 0.32696(16) 0.0672(9) Uani 1 1 d . . . . .
H29 H 0.111439 0.663500 0.311807 0.081 Uiso 1 1 calc R U . . .
C35 C -0.1886(2) 0.1613(2) 0.36926(18) 0.0747(10) Uani 1 1 d . . . . .
H35 H -0.263548 0.135807 0.362583 0.090 Uiso 1 1 calc R U . . .
C33 C -0.0226(3) 0.2111(3) 0.33192(14) 0.0758(10) Uani 1 1 d . . . . .
H33 H 0.016521 0.218626 0.298832 0.091 Uiso 1 1 calc R U . . .
C28 C 0.1342(2) 0.5296(2) 0.28805(14) 0.0661(8) Uani 1 1 d . . . . .
H28 H 0.129588 0.541703 0.246132 0.079 Uiso 1 1 calc R U . . .
C24 C 0.4525(3) 0.2170(2) 0.32539(18) 0.0783(10) Uani 1 1 d . . . . .
H24 H 0.515327 0.247104 0.312494 0.094 Uiso 1 1 calc R U . . .
C18 C 0.1582(3) 0.1449(3) 0.71814(13) 0.0740(9) Uani 1 1 d . . . . .
H18A H 0.097273 0.190865 0.718629 0.111 Uiso 1 1 calc R U . . .
H18B H 0.192394 0.128604 0.759733 0.111 Uiso 1 1 calc R U . . .
H18C H 0.126087 0.088699 0.696749 0.111 Uiso 1 1 calc R U . . .
C34 C -0.1324(3) 0.1733(3) 0.32176(17) 0.0935(12) Uani 1 1 d . . . . .
H34 H -0.167817 0.156026 0.282080 0.112 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 O1 1.7888(15) . ?
V1 C1 1.821(2) . ?
V1 C2 2.058(2) . ?
V1 C4 2.048(2) . ?
V1 C3 1.841(2) . ?
Si1 O1 1.6203(16) . ?
Si1 C20 1.871(2) . ?
Si1 C32 1.876(2) . ?
Si1 C26 1.871(2) . ?
Si2 C1 1.855(2) . ?
Si2 C5 1.863(3) . ?
Si2 C6 1.866(3) . ?
Si2 C7 1.859(3) . ?
Si3 C4 1.850(2) . ?
Si3 C19 1.867(3) . ?
Si3 C17 1.872(3) . ?
Si3 C18 1.874(3) . ?
N006 C12 1.377(3) . ?
N006 C16 1.441(3) . ?
N006 C15 1.453(3) . ?
C9 C10 1.396(3) . ?
C9 C3 1.462(3) . ?
C9 C14 1.402(3) . ?
C1 C2 1.440(3) . ?
C12 C11 1.416(3) . ?
C12 C13 1.400(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C2 C3 1.438(3) . ?
C2 C8 1.518(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C20 C21 1.391(4) . ?
C20 C25 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(3) . ?
C13 H13 0.9500 . ?
C32 C37 1.385(3) . ?
C32 C33 1.378(4) . ?
C26 C31 1.393(3) . ?
C26 C27 1.394(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.387(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.402(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.392(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.355(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.373(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.353(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.367(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.373(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.366(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(4) . ?
C28 H28 0.9500 . ?
C24 H24 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C34 H34 0.9500 . ?

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
O1 V1 C1 122.46(9) . . ?
O1 V1 C2 136.05(8) . . ?
O1 V1 C4 105.56(8) . . ?
O1 V1 C3 123.05(8) . . ?
C1 V1 C2 43.03(9) . . ?
C1 V1 C4 107.33(10) . . ?
C1 V1 C3 85.81(10) . . ?
C4 V1 C2 118.32(9) . . ?
C3 V1 C2 42.82(9) . . ?
C3 V1 C4 111.20(9) . . ?
O1 Si1 C20 110.82(9) . . ?
O1 Si1 C32 106.66(10) . . ?
O1 Si1 C26 108.04(10) . . ?
C20 Si1 C32 110.08(11) . . ?
C26 Si1 C20 110.56(10) . . ?
C26 Si1 C32 110.59(10) . . ?
C1 Si2 C5 109.93(11) . . ?
C1 Si2 C6 110.16(12) . . ?
C1 Si2 C7 105.74(11) . . ?
C5 Si2 C6 110.74(13) . . ?
C7 Si2 C5 111.44(13) . . ?
C7 Si2 C6 108.70(13) . . ?
C4 Si3 C19 110.72(12) . . ?
C4 Si3 C17 110.39(12) . . ?
C4 Si3 C18 110.63(12) . . ?
C19 Si3 C17 109.56(14) . . ?
C19 Si3 C18 107.95(14) . . ?
C17 Si3 C18 107.50(16) . . ?
Si1 O1 V1 164.72(10) . . ?
C12 N006 C16 120.69(19) . . ?
C12 N006 C15 119.98(19) . . ?
C16 N006 C15 119.23(19) . . ?
C10 C9 C3 119.26(19) . . ?
C10 C9 C14 116.82(19) . . ?
C14 C9 C3 123.9(2) . . ?
V1 C1 Si2 148.66(13) . . ?
C2 C1 V1 77.28(13) . . ?
C2 C1 Si2 133.71(17) . . ?
N006 C12 C11 121.5(2) . . ?
N006 C12 C13 121.5(2) . . ?
C13 C12 C11 117.01(19) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.1(2) . . ?
C11 C10 H10 119.0 . . ?
C1 C2 V1 59.68(12) . . ?
C1 C2 C8 118.0(2) . . ?
C3 C2 V1 60.51(11) . . ?
C3 C2 C1 120.11(19) . . ?
C3 C2 C8 121.74(19) . . ?
C8 C2 V1 172.95(18) . . ?
V1 C4 H4A 106.7 . . ?
V1 C4 H4B 106.7 . . ?
Si3 C4 V1 122.65(11) . . ?
Si3 C4 H4A 106.7 . . ?
Si3 C4 H4B 106.7 . . ?
H4A C4 H4B 106.6 . . ?
C21 C20 Si1 120.94(18) . . ?
C25 C20 Si1 122.44(19) . . ?
C25 C20 C21 116.3(2) . . ?
C9 C3 V1 152.86(17) . . ?
C2 C3 V1 76.67(13) . . ?
C2 C3 C9 129.93(19) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.8(2) . . ?
C13 C14 H14 119.1 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C37 C32 Si1 121.09(19) . . ?
C33 C32 Si1 121.47(19) . . ?
C33 C32 C37 117.3(2) . . ?
C31 C26 Si1 119.91(18) . . ?
C31 C26 C27 117.5(2) . . ?
C27 C26 Si1 122.4(2) . . ?
C32 C37 H37 119.4 . . ?
C32 C37 C36 121.1(3) . . ?
C36 C37 H37 119.4 . . ?
N006 C16 H16A 109.5 . . ?
N006 C16 H16B 109.5 . . ?
N006 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26 C31 H31 119.4 . . ?
C26 C31 C30 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N006 C15 H15A 109.5 . . ?
N006 C15 H15B 109.5 . . ?
N006 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.5 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21 119.1 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.9 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.6(3) . . ?
C24 C25 H25 119.2 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(3) . . ?
C24 C23 H23 120.3 . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.5(3) . . ?
C34 C33 H33 119.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?

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 C1 C2 C3 -3.38(19) . . . . ?
V1 C1 C2 C8 172.4(2) . . . . ?
V1 C2 C3 C9 173.8(3) . . . . ?
Si1 C20 C21 C22 -172.9(2) . . . . ?
Si1 C20 C25 C24 173.1(3) . . . . ?
Si1 C32 C37 C36 175.85(19) . . . . ?
Si1 C32 C33 C34 -175.1(3) . . . . ?
Si1 C26 C31 C30 -175.49(18) . . . . ?
Si1 C26 C27 C28 176.0(2) . . . . ?
Si2 C1 C2 V1 -174.6(2) . . . . ?
Si2 C1 C2 C3 -178.01(17) . . . . ?
Si2 C1 C2 C8 -2.3(3) . . . . ?
O1 V1 C1 Si2 47.8(3) . . . . ?
O1 V1 C1 C2 -124.68(12) . . . . ?
O1 V1 C3 C9 -45.4(4) . . . . ?
O1 V1 C3 C2 124.16(12) . . . . ?
O1 Si1 C20 C21 84.9(2) . . . . ?
O1 Si1 C20 C25 -88.5(2) . . . . ?
O1 Si1 C32 C37 12.3(2) . . . . ?
O1 Si1 C32 C33 -171.7(2) . . . . ?
O1 Si1 C26 C31 -19.3(2) . . . . ?
O1 Si1 C26 C27 164.87(18) . . . . ?
N006 C12 C11 C10 179.6(2) . . . . ?
N006 C12 C13 C14 -179.3(2) . . . . ?
C9 C14 C13 C12 -0.8(4) . . . . ?
C1 V1 O1 Si1 88.6(4) . . . . ?
C1 V1 C3 C9 -171.9(4) . . . . ?
C1 V1 C3 C2 -2.30(13) . . . . ?
C1 C2 C3 V1 3.36(19) . . . . ?
C1 C2 C3 C9 177.2(2) . . . . ?
C12 C11 C10 C9 0.2(3) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C10 C9 C3 V1 17.7(5) . . . . ?
C10 C9 C3 C2 -149.0(2) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
C2 V1 O1 Si1 34.6(5) . . . . ?
C2 V1 C1 Si2 172.5(3) . . . . ?
C2 V1 C3 C9 -169.6(4) . . . . ?
C4 V1 O1 Si1 -148.5(4) . . . . ?
C4 V1 C1 Si2 -74.3(3) . . . . ?
C4 V1 C1 C2 113.21(13) . . . . ?
C4 V1 C3 C9 81.2(4) . . . . ?
C4 V1 C3 C2 -109.27(13) . . . . ?
C20 Si1 O1 V1 33.9(4) . . . . ?
C20 Si1 C32 C37 132.6(2) . . . . ?
C20 Si1 C32 C33 -51.4(3) . . . . ?
C20 Si1 C26 C31 -140.75(17) . . . . ?
C20 Si1 C26 C27 43.4(2) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C20 C25 C24 C23 0.0(6) . . . . ?
C3 V1 O1 Si1 -19.5(5) . . . . ?
C3 V1 C1 Si2 174.8(3) . . . . ?
C3 V1 C1 C2 2.29(13) . . . . ?
C3 C9 C10 C11 -179.0(2) . . . . ?
C3 C9 C14 C13 179.2(2) . . . . ?
C14 C9 C10 C11 -0.5(3) . . . . ?
C14 C9 C3 V1 -160.6(3) . . . . ?
C14 C9 C3 C2 32.6(4) . . . . ?
C13 C12 C11 C10 -0.1(3) . . . . ?
C32 Si1 O1 V1 153.7(4) . . . . ?
C32 Si1 C20 C21 -32.8(2) . . . . ?
C32 Si1 C20 C25 153.7(2) . . . . ?
C32 Si1 C26 C31 97.07(19) . . . . ?
C32 Si1 C26 C27 -78.7(2) . . . . ?
C32 C37 C36 C35 -0.8(4) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C26 Si1 O1 V1 -87.4(4) . . . . ?
C26 Si1 C20 C21 -155.3(2) . . . . ?
C26 Si1 C20 C25 31.3(2) . . . . ?
C26 Si1 C32 C37 -105.0(2) . . . . ?
C26 Si1 C32 C33 71.0(3) . . . . ?
C26 C31 C30 C29 -0.4(4) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C37 C32 C33 C34 1.1(5) . . . . ?
C37 C36 C35 C34 1.1(5) . . . . ?
C16 N006 C12 C11 -2.2(3) . . . . ?
C16 N006 C12 C13 177.5(2) . . . . ?
C31 C26 C27 C28 0.1(4) . . . . ?
C31 C30 C29 C28 -0.3(4) . . . . ?
C5 Si2 C1 V1 -102.3(3) . . . . ?
C5 Si2 C1 C2 67.6(2) . . . . ?
C15 N006 C12 C11 174.1(2) . . . . ?
C15 N006 C12 C13 -6.3(3) . . . . ?
C8 C2 C3 V1 -172.2(2) . . . . ?
C8 C2 C3 C9 1.6(4) . . . . ?
C27 C26 C31 C30 0.5(3) . . . . ?
C21 C20 C25 C24 -0.6(4) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C6 Si2 C1 V1 135.4(2) . . . . ?
C6 Si2 C1 C2 -54.7(3) . . . . ?
C36 C35 C34 C33 -0.3(6) . . . . ?
C30 C29 C28 C27 0.9(4) . . . . ?
C25 C20 C21 C22 1.0(4) . . . . ?
C7 Si2 C1 V1 18.1(3) . . . . ?
C7 Si2 C1 C2 -172.0(2) . . . . ?
C19 Si3 C4 V1 55.23(18) . . . . ?
C22 C23 C24 C25 0.4(6) . . . . ?
C17 Si3 C4 V1 -66.27(18) . . . . ?
C33 C32 C37 C36 -0.3(4) . . . . ?
C18 Si3 C4 V1 174.87(16) . . . . ?

_olex2_submission_original_sample_id SH_661_1
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentanes at --35?'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_vk_393
_database_code_depnum_ccdc_archive 'CCDC 2493566'
loop_
_audit_author_name
_audit_author_address
'Vasilisa Krivovicheva'
;Florida International University
United States of America
;
_audit_update_record             
;
2025-10-06 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H69 N2 O S Si3 V'
_chemical_formula_sum            'C49 H69 N2 O S Si3 V'
_chemical_formula_weight         869.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'V Si2 N2 C30 H50 O2 S'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.33270(10)
_cell_length_b                   13.7549(3)
_cell_length_c                   16.4917(3)
_cell_angle_alpha                79.778(2)
_cell_angle_beta                 77.4170(10)
_cell_angle_gamma                80.9740(10)
_cell_volume                     2450.39(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24055
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      78.1500
_cell_measurement_theta_min      3.2840
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    3.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.223
_diffrn_reflns_theta_min         3.290
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  22.00   0.50    0.68    --  -50.44  22.00 -82.00  100
  2  ω   -123.00 -42.00   0.50    0.68    --  -50.44 -22.00 111.00  162
  3  ω    -22.00  28.00   0.50    0.68    --   50.44 -22.00 111.00  100
  4  ω     43.00 123.00   0.50    0.68    --   50.44  22.00 -82.00  160
  5  ω   -163.00 -81.00   0.50    2.70    --  -90.00 -22.00 111.00  164
  6  ω    102.00 178.00   0.50    2.70    --  110.69  22.00 -82.00  152
  7  ω    -93.00 -22.00   0.50    0.68    --  -50.44 134.00  46.72  142
  8  ω    -26.00  23.00   0.50    0.68    --  -50.44  19.00  30.00   98
  9  ω    -63.00  22.00   0.50    0.68    --  -50.44  57.00 -60.00  170
 10  ω    -26.00  23.00   0.50    0.68    --  -50.44  19.00  60.00   98
 11  ω    -26.00  23.00   0.50    0.68    --  -50.44  19.00-180.00   98
 12  ω     43.00 122.00   0.50    0.68    --   50.44  38.00-180.00  158
 13  ω     43.00 122.00   0.50    0.68    --   50.44  38.00-180.00  158
 14  ω   -161.00-103.00   0.50    2.70    --  -90.00 -57.00  60.00  116
 15  ω   -161.00-110.00   0.50    2.70    --  -90.00 -77.00-150.00  102
 16  ω   -162.00 -82.00   0.50    2.70    --  -90.00 -19.00-150.00  160
 17  ω   -159.00 -94.00   0.50    2.70    --  -90.00-125.00 -60.00  130
 18  ω   -162.00 -82.00   0.50    2.70    --  -90.00 -19.00-150.00  160
 19  ω   -162.00 -83.00   0.50    2.70    --  -90.00 -34.00 165.99  158
 20  ω    -66.00 -18.00   0.50    2.70    --  -90.00  57.00 -90.00   96
 21  ω   -161.00-110.00   0.50    2.70    --  -90.00 -77.00  30.00  102
 22  ω   -160.00-106.00   0.50    2.70    --  -90.00 -99.00-120.00  108
 23  ω    -66.00 -18.00   0.50    2.70    --  -90.00  57.00-120.00   96
 24  ω     42.00 111.00   0.50    2.70    --  110.69-125.00  30.00  138
 25  ω     42.00 111.00   0.50    2.70    --  110.69-125.00  30.00  138
 26  ω     41.00 106.00   0.50    2.70    --  110.69 -99.00-120.00  130
 27  ω     41.00 106.00   0.50    2.70    --  110.69 -99.00  30.00  130
 28  ω     41.00 106.00   0.50    2.70    --  110.69 -99.00 -60.00  130
 29  ω     39.00  66.00   0.50    2.70    --  110.69 -57.00  60.00   54
 30  ω     41.00 106.00   0.50    2.70    --  110.69 -99.00-150.00  130
 31  ω    103.00 178.00   0.50    2.70    --  110.69  57.00 120.00  150
 32  ω     39.00  66.00   0.50    2.70    --  110.69 -57.00-120.00   54
 33  ω     42.00 111.00   0.50    2.70    --  110.69-125.00   0.00  138
 34  ω     39.00 105.00   0.50    2.70    --  110.69 -77.00  30.00  132
 35  ω     41.00 106.00   0.50    2.70    --  110.69 -99.00 150.00  130
 36  ω     41.00 106.00   0.50    2.70    --  110.69 -99.00 120.00  130
 37  ω     39.00 105.00   0.50    2.70    --  110.69 -77.00  30.00  132
 38  ω     39.00  66.00   0.50    2.70    --  110.69 -57.00  30.00   54
 39  ω     39.00  66.00   0.50    2.70    --  110.69 -57.00 -90.00   54
 40  ω     41.00 106.00   0.50    2.70    --  110.69 -99.00-180.00  130
;
_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      0.1376205000
_diffrn_orient_matrix_UB_12      0.0076884000
_diffrn_orient_matrix_UB_13      -0.0266497000
_diffrn_orient_matrix_UB_21      0.0245164000
_diffrn_orient_matrix_UB_22      -0.1120362000
_diffrn_orient_matrix_UB_23      -0.0063589000
_diffrn_orient_matrix_UB_31      -0.0125791000
_diffrn_orient_matrix_UB_32      0.0232425000
_diffrn_orient_matrix_UB_33      -0.0928303000
_diffrn_oxdiff_digest_hkl        
;
433abab8f344556473542b8198017b598bebb5
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9176
_reflns_number_total             10103
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.061
_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)+(0.0449P)²+1.0395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(Si3)
2.a Ternary CH refined with riding coordinates:
 C41(H41), C44(H44), C47(H47)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C13(H13), C14(H14), C6(H6), C5(H5), C30(H30), C28(H28),
 C40(H40), C24(H24), C34(H34), C27(H27), C26(H26), C36(H36), C31(H31), C32(H32),
  C25(H25), C33(H33), C39(H39), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C43(H43A,H43B,
 H43C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C17(H17A,H17B,H17C), C42(H42A,
 H42B,H42C), C45(H45A,H45B,H45C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C22(H22A,
 H22B,H22C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36273(2) 0.35548(2) 0.75733(2) 0.01975(7) Uani 1 1 d . . . . .
S1 S 0.38478(3) 0.25570(3) 0.88450(2) 0.02385(9) Uani 1 1 d . . . . .
Si2 Si 0.38023(4) 0.18649(3) 0.63433(2) 0.01994(9) Uani 1 1 d . . . . .
Si1 Si 0.21306(4) 0.24521(3) 0.96777(3) 0.02289(10) Uani 1 1 d . . . . .
Si3 Si 0.67879(4) 0.35669(4) 0.70342(3) 0.02967(11) Uani 1 1 d . . . . .
O1 O 0.32160(10) 0.26728(8) 0.69671(7) 0.0238(2) Uani 1 1 d . . . . .
N2 N 0.34242(12) 0.48950(10) 0.81623(8) 0.0225(3) Uani 1 1 d . . . . .
N1 N 0.24288(12) 0.47090(10) 0.69425(8) 0.0221(3) Uani 1 1 d . . . . .
C10 C 0.20817(14) 0.55883(12) 0.72385(9) 0.0220(3) Uani 1 1 d . . . . .
C9 C 0.27216(14) 0.57199(12) 0.78930(9) 0.0215(3) Uani 1 1 d . . . . .
C23 C 0.41635(14) 0.24612(12) 0.52145(10) 0.0251(3) Uani 1 1 d . . . . .
C8 C 0.26308(14) 0.66141(12) 0.81974(10) 0.0232(3) Uani 1 1 d . . . . .
H8 H 0.211545 0.717477 0.799231 0.028 Uiso 1 1 calc R U . . .
C7 C 0.32856(14) 0.66980(12) 0.87988(10) 0.0242(3) Uani 1 1 d . . . . .
C35 C 0.26425(15) 0.09937(13) 0.64351(10) 0.0253(3) Uani 1 1 d . . . . .
C11 C 0.11824(15) 0.62877(12) 0.69597(10) 0.0249(3) Uani 1 1 d . . . . .
H11 H 0.097997 0.690113 0.717611 0.030 Uiso 1 1 calc R U . . .
C13 C 0.09381(16) 0.52001(12) 0.60674(10) 0.0266(3) Uani 1 1 d . . . . .
H13 H 0.055700 0.503705 0.565851 0.032 Uiso 1 1 calc R U . . .
C14 C 0.18549(15) 0.45333(12) 0.63593(10) 0.0251(3) Uani 1 1 d . . . . .
H14 H 0.208966 0.392406 0.613804 0.030 Uiso 1 1 calc R U . . .
C29 C 0.52357(15) 0.10793(12) 0.65722(10) 0.0250(3) Uani 1 1 d . . . . .
C12 C 0.05682(15) 0.61051(12) 0.63650(10) 0.0242(3) Uani 1 1 d . . . . .
C6 C 0.40311(15) 0.58413(13) 0.90555(10) 0.0279(3) Uani 1 1 d . . . . .
H6 H 0.451193 0.585660 0.945734 0.033 Uiso 1 1 calc R U . . .
C41 C 0.16509(16) 0.36544(13) 1.01513(11) 0.0300(4) Uani 1 1 d . . . . .
H41 H 0.168967 0.420871 0.966714 0.036 Uiso 1 1 calc R U . . .
C19 C 0.32258(16) 0.76597(13) 0.91518(11) 0.0284(3) Uani 1 1 d . . . . .
C5 C 0.40799(15) 0.49750(13) 0.87350(10) 0.0274(3) Uani 1 1 d . . . . .
H5 H 0.459827 0.440729 0.892502 0.033 Uiso 1 1 calc R U . . .
C30 C 0.52717(17) 0.05498(14) 0.73715(12) 0.0342(4) Uani 1 1 d . . . . .
H30 H 0.458651 0.063049 0.781388 0.041 Uiso 1 1 calc R U . . .
C1 C 0.51132(15) 0.36694(13) 0.71863(11) 0.02967(11) Uani 1 1 d . . . . .
C28 C 0.41429(16) 0.19275(15) 0.45705(11) 0.0316(4) Uani 1 1 d . . . . .
H28 H 0.390037 0.127824 0.471078 0.038 Uiso 1 1 calc R U . . .
C15 C -0.04538(16) 0.68678(13) 0.60819(11) 0.0294(4) Uani 1 1 d . . . . .
C44 C 0.24212(16) 0.13604(13) 1.05303(11) 0.0297(4) Uani 1 1 d . . . . .
H44 H 0.287625 0.160305 1.089522 0.036 Uiso 1 1 calc R U . . .
C40 C 0.29646(18) -0.00102(14) 0.63497(12) 0.0357(4) Uani 1 1 d . . . . .
H40 H 0.380288 -0.026537 0.623208 0.043 Uiso 1 1 calc R U . . .
C47 C 0.08395(16) 0.22677(14) 0.91809(11) 0.0304(4) Uani 1 1 d . . . . .
H47 H 0.010115 0.223965 0.964076 0.036 Uiso 1 1 calc R U . . .
C24 C 0.45314(17) 0.34115(14) 0.49850(12) 0.0351(4) Uani 1 1 d . . . . .
H24 H 0.456784 0.378617 0.540866 0.042 Uiso 1 1 calc R U . . .
C34 C 0.62689(17) 0.09423(15) 0.59421(12) 0.0354(4) Uani 1 1 d . . . . .
H34 H 0.626829 0.129599 0.539225 0.042 Uiso 1 1 calc R U . . .
C49 C 0.05316(17) 0.31408(16) 0.85148(12) 0.0374(4) Uani 1 1 d . . . . .
H49A H 0.045998 0.376710 0.873717 0.056 Uiso 1 1 calc R U . . .
H49B H -0.024219 0.307633 0.836775 0.056 Uiso 1 1 calc R U . . .
H49C H 0.117969 0.313852 0.801270 0.056 Uiso 1 1 calc R U . . .
C18 C -0.13824(18) 0.71374(16) 0.68606(13) 0.0411(5) Uani 1 1 d . . . . .
H18A H -0.169835 0.653328 0.718828 0.062 Uiso 1 1 calc R U . . .
H18B H -0.205617 0.760771 0.668480 0.062 Uiso 1 1 calc R U . . .
H18C H -0.098621 0.744362 0.720646 0.062 Uiso 1 1 calc R U . . .
C27 C 0.44709(17) 0.23297(18) 0.37280(11) 0.0410(5) Uani 1 1 d . . . . .
H27 H 0.446177 0.195382 0.329908 0.049 Uiso 1 1 calc R U . . .
C16 C -0.11117(18) 0.64636(15) 0.55192(13) 0.0366(4) Uani 1 1 d . . . . .
H16A H -0.054562 0.634540 0.499520 0.055 Uiso 1 1 calc R U . . .
H16B H -0.180197 0.694939 0.539175 0.055 Uiso 1 1 calc R U . . .
H16C H -0.140896 0.583703 0.581026 0.055 Uiso 1 1 calc R U . . .
C26 C 0.48087(18) 0.32761(18) 0.35208(12) 0.0461(5) Uani 1 1 d . . . . .
H26 H 0.501729 0.355776 0.294702 0.055 Uiso 1 1 calc R U . . .
C43 C 0.03384(19) 0.37683(17) 1.06560(14) 0.0444(5) Uani 1 1 d . . . . .
H43A H -0.022885 0.371877 1.029782 0.067 Uiso 1 1 calc R U . . .
H43B H 0.015469 0.441864 1.085033 0.067 Uiso 1 1 calc R U . . .
H43C H 0.025273 0.324018 1.114170 0.067 Uiso 1 1 calc R U . . .
C48 C 0.1027(2) 0.12899(17) 0.88253(15) 0.0477(5) Uani 1 1 d . . . . .
H48A H 0.177859 0.126024 0.839838 0.072 Uiso 1 1 calc R U . . .
H48B H 0.033446 0.125266 0.857027 0.072 Uiso 1 1 calc R U . . .
H48C H 0.108951 0.072970 0.927927 0.072 Uiso 1 1 calc R U . . .
C46 C 0.3235(2) 0.04695(15) 1.01903(13) 0.0421(5) Uani 1 1 d . . . . .
H46A H 0.282398 0.019936 0.983020 0.063 Uiso 1 1 calc R U . . .
H46B H 0.339625 -0.004463 1.065994 0.063 Uiso 1 1 calc R U . . .
H46C H 0.400627 0.068195 0.986231 0.063 Uiso 1 1 calc R U . . .
C36 C 0.14018(17) 0.13469(17) 0.65921(14) 0.0425(5) Uani 1 1 d . . . . .
H36 H 0.115380 0.202925 0.664423 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0100(2) 0.77951(14) 0.55827(14) 0.0429(5) Uani 1 1 d . . . . .
H17A H 0.053598 0.805874 0.593135 0.064 Uiso 1 1 calc R U . . .
H17B H -0.055119 0.830221 0.542093 0.064 Uiso 1 1 calc R U . . .
H17C H 0.066872 0.761689 0.507680 0.064 Uiso 1 1 calc R U . . .
C31 C 0.6297(2) -0.00943(15) 0.75292(14) 0.0431(5) Uani 1 1 d . . . . .
H31 H 0.630589 -0.045440 0.807596 0.052 Uiso 1 1 calc R U . . .
C42 C 0.2530(2) 0.38299(17) 1.06789(13) 0.0427(5) Uani 1 1 d . . . . .
H42A H 0.247727 0.333432 1.118779 0.064 Uiso 1 1 calc R U . . .
H42B H 0.231226 0.449892 1.083598 0.064 Uiso 1 1 calc R U . . .
H42C H 0.336350 0.376891 1.035131 0.064 Uiso 1 1 calc R U . . .
C32 C 0.73061(19) -0.02133(15) 0.68920(16) 0.0450(5) Uani 1 1 d . . . . .
H32 H 0.800676 -0.065239 0.700312 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4845(2) 0.38161(17) 0.41417(14) 0.0472(5) Uani 1 1 d . . . . .
H25 H 0.508538 0.446597 0.399433 0.057 Uiso 1 1 calc R U . . .
C45 C 0.12537(19) 0.10247(17) 1.11070(13) 0.0452(5) Uani 1 1 d . . . . .
H45A H 0.076960 0.159142 1.135732 0.068 Uiso 1 1 calc R U . . .
H45B H 0.146850 0.049747 1.155347 0.068 Uiso 1 1 calc R U . . .
H45C H 0.077750 0.077074 1.077852 0.068 Uiso 1 1 calc R U . . .
C33 C 0.72956(19) 0.03016(17) 0.61010(15) 0.0464(5) Uani 1 1 d . . . . .
H33 H 0.798760 0.022052 0.566361 0.056 Uiso 1 1 calc R U . . .
C39 C 0.2097(2) -0.06440(18) 0.64318(16) 0.0516(6) Uani 1 1 d . . . . .
H39 H 0.233565 -0.132511 0.637184 0.062 Uiso 1 1 calc R U . . .
C2 C 0.72302(19) 0.45257(16) 0.75513(15) 0.0444(5) Uani 1 1 d . . . . .
H2A H 0.687529 0.518901 0.732746 0.067 Uiso 1 1 calc R U . . .
H2B H 0.811979 0.449507 0.743779 0.067 Uiso 1 1 calc R U . . .
H2C H 0.692687 0.439460 0.815900 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7377(2) 0.23172(16) 0.75346(16) 0.0465(5) Uani 1 1 d . . . . .
H3A H 0.691160 0.217723 0.810835 0.070 Uiso 1 1 calc R U . . .
H3B H 0.823880 0.230468 0.755098 0.070 Uiso 1 1 calc R U . . .
H3C H 0.729183 0.181110 0.720830 0.070 Uiso 1 1 calc R U . . .
C22 C 0.2256(2) 0.84554(16) 0.88574(16) 0.0504(6) Uani 1 1 d . . . . .
H22A H 0.247776 0.864912 0.824789 0.076 Uiso 1 1 calc R U . . .
H22B H 0.219464 0.903805 0.913748 0.076 Uiso 1 1 calc R U . . .
H22C H 0.146940 0.819239 0.899687 0.076 Uiso 1 1 calc R U . . .
C20 C 0.4472(2) 0.80360(18) 0.88857(16) 0.0510(6) Uani 1 1 d . . . . .
H20A H 0.508903 0.752453 0.908921 0.076 Uiso 1 1 calc R U . . .
H20B H 0.444841 0.864303 0.912579 0.076 Uiso 1 1 calc R U . . .
H20C H 0.467835 0.818166 0.827149 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2907(2) 0.74458(17) 1.01164(13) 0.0474(5) Uani 1 1 d . . . . .
H21A H 0.214216 0.714954 1.029150 0.071 Uiso 1 1 calc R U . . .
H21B H 0.281393 0.806908 1.034684 0.071 Uiso 1 1 calc R U . . .
H21C H 0.356119 0.698239 1.032570 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7474(2) 0.3772(2) 0.58901(15) 0.0582(6) Uani 1 1 d . . . . .
H4A H 0.721131 0.329798 0.560744 0.087 Uiso 1 1 calc R U . . .
H4B H 0.836413 0.367333 0.581553 0.087 Uiso 1 1 calc R U . . .
H4C H 0.720619 0.445286 0.564665 0.087 Uiso 1 1 calc R U . . .
C37 C 0.0526(2) 0.0717(2) 0.66732(19) 0.0664(8) Uani 1 1 d . . . . .
H37 H -0.031406 0.096830 0.677758 0.080 Uiso 1 1 calc R U . . .
C38 C 0.0876(2) -0.0272(2) 0.66023(19) 0.0680(8) Uani 1 1 d . . . . .
H38 H 0.027346 -0.070428 0.667110 0.082 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 S1 2.3331(4) . ?
V1 O1 1.8707(11) . ?
V1 N2 2.1908(13) . ?
V1 N1 2.1910(13) . ?
V1 C1 1.6873(17) . ?
S1 Si1 2.1324(6) . ?
Si2 O1 1.6159(11) . ?
Si2 C23 1.8807(16) . ?
Si2 C35 1.8787(17) . ?
Si2 C29 1.8763(17) . ?
Si1 C41 1.9058(18) . ?
Si1 C44 1.9072(17) . ?
Si1 C47 1.8944(18) . ?
Si3 C1 1.8456(17) . ?
Si3 C2 1.874(2) . ?
Si3 C3 1.860(2) . ?
Si3 C4 1.867(2) . ?
N2 C9 1.346(2) . ?
N2 C5 1.351(2) . ?
N1 C10 1.354(2) . ?
N1 C14 1.346(2) . ?
C10 C9 1.475(2) . ?
C10 C11 1.384(2) . ?
C9 C8 1.390(2) . ?
C23 C28 1.400(2) . ?
C23 C24 1.397(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.391(2) . ?
C7 C6 1.396(2) . ?
C7 C19 1.524(2) . ?
C35 C40 1.396(3) . ?
C35 C36 1.397(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(2) . ?
C13 C12 1.389(2) . ?
C14 H14 0.9500 . ?
C29 C30 1.394(2) . ?
C29 C34 1.399(2) . ?
C12 C15 1.530(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.376(2) . ?
C41 H41 1.0000 . ?
C41 C43 1.537(2) . ?
C41 C42 1.528(3) . ?
C19 C22 1.519(3) . ?
C19 C20 1.528(3) . ?
C19 C21 1.538(3) . ?
C5 H5 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.393(3) . ?
C15 C18 1.534(3) . ?
C15 C16 1.530(2) . ?
C15 C17 1.534(3) . ?
C44 H44 1.0000 . ?
C44 C46 1.527(3) . ?
C44 C45 1.535(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.384(3) . ?
C47 H47 1.0000 . ?
C47 C49 1.529(3) . ?
C47 C48 1.528(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.378(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.379(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.385(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.371(3) . ?
C25 H25 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C33 H33 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.384(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.373(4) . ?
C38 H38 0.9500 . ?

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
O1 V1 S1 102.85(4) . . ?
O1 V1 N2 157.12(5) . . ?
O1 V1 N1 86.74(5) . . ?
N2 V1 S1 90.35(4) . . ?
N2 V1 N1 72.08(5) . . ?
N1 V1 S1 144.83(4) . . ?
C1 V1 S1 97.91(6) . . ?
C1 V1 O1 105.86(7) . . ?
C1 V1 N2 90.45(7) . . ?
C1 V1 N1 112.06(7) . . ?
Si1 S1 V1 111.24(2) . . ?
O1 Si2 C23 112.15(7) . . ?
O1 Si2 C35 107.48(7) . . ?
O1 Si2 C29 115.58(7) . . ?
C35 Si2 C23 107.87(7) . . ?
C29 Si2 C23 106.42(7) . . ?
C29 Si2 C35 106.98(7) . . ?
C41 Si1 S1 108.48(6) . . ?
C41 Si1 C44 110.22(8) . . ?
C44 Si1 S1 105.08(6) . . ?
C47 Si1 S1 115.49(6) . . ?
C47 Si1 C41 106.90(8) . . ?
C47 Si1 C44 110.63(8) . . ?
C1 Si3 C2 109.92(9) . . ?
C1 Si3 C3 109.34(9) . . ?
C1 Si3 C4 110.17(10) . . ?
C3 Si3 C2 108.03(10) . . ?
C3 Si3 C4 110.60(12) . . ?
C4 Si3 C2 108.76(11) . . ?
Si2 O1 V1 142.56(7) . . ?
C9 N2 V1 120.06(10) . . ?
C9 N2 C5 116.89(14) . . ?
C5 N2 V1 122.68(11) . . ?
C10 N1 V1 119.26(10) . . ?
C14 N1 V1 122.76(11) . . ?
C14 N1 C10 117.05(13) . . ?
N1 C10 C9 114.22(13) . . ?
N1 C10 C11 122.37(14) . . ?
C11 C10 C9 123.40(14) . . ?
N2 C9 C10 113.75(13) . . ?
N2 C9 C8 122.66(14) . . ?
C8 C9 C10 123.58(14) . . ?
C28 C23 Si2 120.03(13) . . ?
C24 C23 Si2 122.07(13) . . ?
C24 C23 C28 117.78(16) . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.81(15) . . ?
C7 C8 H8 119.6 . . ?
C8 C7 C6 115.67(15) . . ?
C8 C7 C19 123.07(15) . . ?
C6 C7 C19 121.26(14) . . ?
C40 C35 Si2 122.65(13) . . ?
C40 C35 C36 117.49(16) . . ?
C36 C35 Si2 119.86(14) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.98(15) . . ?
C12 C11 H11 119.5 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.80(15) . . ?
C12 C13 H13 119.6 . . ?
N1 C14 C13 122.96(15) . . ?
N1 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C30 C29 Si2 120.48(13) . . ?
C30 C29 C34 117.57(16) . . ?
C34 C29 Si2 121.78(13) . . ?
C11 C12 C15 120.62(14) . . ?
C13 C12 C11 115.83(14) . . ?
C13 C12 C15 123.54(14) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 120.96(15) . . ?
C5 C6 H6 119.5 . . ?
Si1 C41 H41 106.2 . . ?
C43 C41 Si1 114.89(13) . . ?
C43 C41 H41 106.2 . . ?
C42 C41 Si1 112.84(13) . . ?
C42 C41 H41 106.2 . . ?
C42 C41 C43 109.72(16) . . ?
C7 C19 C20 108.98(15) . . ?
C7 C19 C21 109.01(15) . . ?
C22 C19 C7 111.99(14) . . ?
C22 C19 C20 110.00(18) . . ?
C22 C19 C21 107.87(17) . . ?
C20 C19 C21 108.93(17) . . ?
N2 C5 C6 122.98(15) . . ?
N2 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.83(19) . . ?
C31 C30 H30 119.6 . . ?
V1 C1 Si3 164.21(12) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.31(19) . . ?
C27 C28 H28 119.3 . . ?
C12 C15 C18 108.88(14) . . ?
C12 C15 C16 111.95(14) . . ?
C12 C15 C17 108.70(15) . . ?
C16 C15 C18 108.60(15) . . ?
C16 C15 C17 108.35(15) . . ?
C17 C15 C18 110.35(16) . . ?
Si1 C44 H44 106.3 . . ?
C46 C44 Si1 113.49(12) . . ?
C46 C44 H44 106.3 . . ?
C46 C44 C45 110.17(16) . . ?
C45 C44 Si1 113.71(13) . . ?
C45 C44 H44 106.3 . . ?
C35 C40 H40 119.1 . . ?
C39 C40 C35 121.82(19) . . ?
C39 C40 H40 119.1 . . ?
Si1 C47 H47 106.4 . . ?
C49 C47 Si1 112.99(13) . . ?
C49 C47 H47 106.4 . . ?
C48 C47 Si1 114.09(13) . . ?
C48 C47 H47 106.4 . . ?
C48 C47 C49 110.05(16) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.76(19) . . ?
C25 C24 H24 119.6 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.57(19) . . ?
C33 C34 H34 119.2 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.60(19) . . ?
C26 C27 H27 120.2 . . ?
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 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.34(18) . . ?
C25 C26 H26 119.8 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
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 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.22(19) . . ?
C32 C31 H31 119.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.10(18) . . ?
C33 C32 H32 120.0 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.7(2) . . ?
C32 C33 H33 120.1 . . ?
C40 C39 H39 120.5 . . ?
C38 C39 C40 119.1(2) . . ?
C38 C39 H39 120.5 . . ?
Si3 C2 H2A 109.5 . . ?
Si3 C2 H2B 109.5 . . ?
Si3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3 C3 H3A 109.5 . . ?
Si3 C3 H3B 109.5 . . ?
Si3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.0 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.7(2) . . ?
C37 C38 H38 119.7 . . ?

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 N2 C9 C10 3.95(18) . . . . ?
V1 N2 C9 C8 -174.99(12) . . . . ?
V1 N2 C5 C6 174.46(13) . . . . ?
V1 N1 C10 C9 8.98(17) . . . . ?
V1 N1 C10 C11 -169.60(12) . . . . ?
V1 N1 C14 C13 168.25(13) . . . . ?
S1 V1 O1 Si2 -87.50(11) . . . . ?
S1 V1 C1 Si3 2.1(4) . . . . ?
S1 Si1 C47 C49 -63.06(14) . . . . ?
S1 Si1 C47 C48 63.63(15) . . . . ?
Si2 C23 C28 C27 -176.45(13) . . . . ?
Si2 C23 C24 C25 177.11(15) . . . . ?
Si2 C35 C40 C39 179.03(17) . . . . ?
Si2 C35 C36 C37 -179.2(2) . . . . ?
Si2 C29 C30 C31 174.88(15) . . . . ?
Si2 C29 C34 C33 -175.11(16) . . . . ?
O1 V1 C1 Si3 -103.8(4) . . . . ?
O1 Si2 C23 C28 -151.12(13) . . . . ?
O1 Si2 C23 C24 32.95(16) . . . . ?
O1 Si2 C35 C40 -147.42(14) . . . . ?
O1 Si2 C35 C36 32.80(16) . . . . ?
O1 Si2 C29 C30 53.50(16) . . . . ?
O1 Si2 C29 C34 -131.36(14) . . . . ?
N2 V1 O1 Si2 148.66(11) . . . . ?
N2 V1 C1 Si3 92.5(4) . . . . ?
N2 C9 C8 C7 0.7(2) . . . . ?
N1 V1 O1 Si2 126.73(12) . . . . ?
N1 V1 C1 Si3 163.3(4) . . . . ?
N1 C10 C9 N2 -8.2(2) . . . . ?
N1 C10 C9 C8 170.73(14) . . . . ?
N1 C10 C11 C12 1.3(3) . . . . ?
C10 N1 C14 C13 -0.7(2) . . . . ?
C10 C9 C8 C7 -178.15(15) . . . . ?
C10 C11 C12 C13 -1.4(2) . . . . ?
C10 C11 C12 C15 177.96(15) . . . . ?
C9 N2 C5 C6 1.5(2) . . . . ?
C9 C10 C11 C12 -177.10(15) . . . . ?
C9 C8 C7 C6 0.8(2) . . . . ?
C9 C8 C7 C19 179.72(15) . . . . ?
C23 Si2 O1 V1 -85.34(12) . . . . ?
C23 Si2 C35 C40 91.45(16) . . . . ?
C23 Si2 C35 C36 -88.33(16) . . . . ?
C23 Si2 C29 C30 178.74(14) . . . . ?
C23 Si2 C29 C34 -6.12(17) . . . . ?
C23 C28 C27 C26 -0.8(3) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C8 C7 C6 C5 -1.1(2) . . . . ?
C8 C7 C19 C22 7.5(2) . . . . ?
C8 C7 C19 C20 -114.46(19) . . . . ?
C8 C7 C19 C21 126.76(18) . . . . ?
C7 C6 C5 N2 0.0(3) . . . . ?
C35 Si2 O1 V1 156.26(11) . . . . ?
C35 Si2 C23 C28 -32.94(15) . . . . ?
C35 Si2 C23 C24 151.13(14) . . . . ?
C35 Si2 C29 C30 -66.14(15) . . . . ?
C35 Si2 C29 C34 109.00(15) . . . . ?
C35 C40 C39 C38 0.1(4) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C11 C10 C9 N2 170.36(15) . . . . ?
C11 C10 C9 C8 -10.7(2) . . . . ?
C11 C12 C15 C18 -52.4(2) . . . . ?
C11 C12 C15 C16 -172.49(16) . . . . ?
C11 C12 C15 C17 67.9(2) . . . . ?
C13 C12 C15 C18 126.89(18) . . . . ?
C13 C12 C15 C16 6.8(2) . . . . ?
C13 C12 C15 C17 -112.86(18) . . . . ?
C14 N1 C10 C9 178.30(14) . . . . ?
C14 N1 C10 C11 -0.3(2) . . . . ?
C14 C13 C12 C11 0.5(2) . . . . ?
C14 C13 C12 C15 -178.85(16) . . . . ?
C29 Si2 O1 V1 36.90(14) . . . . ?
C29 Si2 C23 C28 81.57(14) . . . . ?
C29 Si2 C23 C24 -94.36(15) . . . . ?
C29 Si2 C35 C40 -22.70(16) . . . . ?
C29 Si2 C35 C36 157.52(15) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C29 C34 C33 C32 0.1(3) . . . . ?
C12 C13 C14 N1 0.6(3) . . . . ?
C6 C7 C19 C22 -173.68(18) . . . . ?
C6 C7 C19 C20 64.4(2) . . . . ?
C6 C7 C19 C21 -54.4(2) . . . . ?
C41 Si1 C47 C49 57.73(15) . . . . ?
C41 Si1 C47 C48 -175.58(14) . . . . ?
C19 C7 C6 C5 179.93(16) . . . . ?
C5 N2 C9 C10 177.11(14) . . . . ?
C5 N2 C9 C8 -1.8(2) . . . . ?
C30 C29 C34 C33 0.2(3) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
C1 V1 O1 Si2 14.71(14) . . . . ?
C28 C23 C24 C25 1.1(3) . . . . ?
C28 C27 C26 C25 1.2(3) . . . . ?
C44 Si1 C47 C49 177.75(13) . . . . ?
C44 Si1 C47 C48 -55.55(16) . . . . ?
C40 C35 C36 C37 1.0(3) . . . . ?
C40 C39 C38 C37 1.3(4) . . . . ?
C24 C23 C28 C27 -0.3(3) . . . . ?
C34 C29 C30 C31 -0.5(3) . . . . ?
C27 C26 C25 C24 -0.5(3) . . . . ?
C36 C35 C40 C39 -1.2(3) . . . . ?
C36 C37 C38 C39 -1.4(5) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C2 Si3 C1 V1 -86.4(4) . . . . ?
C3 Si3 C1 V1 32.0(4) . . . . ?
C4 Si3 C1 V1 153.8(4) . . . . ?

_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 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.877
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether at --35?'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_sh_oph(o-ome)2
_database_code_depnum_ccdc_archive 'CCDC 2493564'
loop_
_audit_author_name
_audit_author_address
'Vasilisa Krivovicheva'
;Florida International University
United States of America
;
_audit_update_record             
;
2025-10-06 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H57 N2 O4 Si2 V'
_chemical_formula_sum            'C48 H57 N2 O4 Si2 V'
_chemical_formula_weight         833.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H57 N2 O4 Si2 V'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   22.2210(2)
_cell_length_b                   10.89970(10)
_cell_length_c                   20.6591(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.0650(10)
_cell_angle_gamma                90
_cell_volume                     4568.78(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22948
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      78.9930
_cell_measurement_theta_min      4.3500
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    2.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.89a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45261
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.000
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  22.00   0.50    2.55    --  -50.47  78.00-104.00  186
  2  ω    -20.00  71.00   0.50    2.55    --   50.47 -78.00 129.00  182
  3  ω   -110.00 -18.00   0.50   10.21    --  -90.00  78.00-104.00  184
  4  ω   -110.00 -18.00   0.50   10.21    --  -90.00  78.00-104.00  184
  5  ω     39.00 110.00   0.50   10.21    --  110.65 -78.00 129.00  142
  6  ω    122.00 173.00   0.50   10.21    --  110.65  78.00-104.00  102
  7  ω    -25.00  20.00   0.50    2.55    --  -50.47  19.00-180.00   90
  8  ω   -122.00 -43.00   0.50    2.55    --  -50.47 -38.00  60.00  158
  9  ω    -21.00  20.00   0.50    2.55    --   50.47 -19.00-120.00   82
 10  ω      0.00  25.00   0.50    2.55    --   50.47 -19.00-180.00   50
 11  ω     17.00  43.00   0.50    2.55    --   50.47 -38.00   0.00   52
 12  ω   -158.00-110.00   0.50   10.21    --  -90.00 -77.00 150.00   96
 13  ω   -148.00-123.00   0.50   10.21    --  -90.00 -57.00-120.00   50
 14  ω    -66.00 -24.00   0.50   10.21    --  -90.00  57.00-120.00   84
 15  ω    -62.00 -37.00   0.50   10.21    --  -90.00  57.00 150.00   50
 16  ω   -144.00-119.00   0.50   10.21    --  -90.00 -78.00 129.00   50
 17  ω    -64.00 -18.00   0.50   10.21    --  -90.00  57.00  90.00   92
 18  ω    104.00 172.00   0.50   10.21    --  110.65  19.00  90.00  136
 19  ω     39.00  66.00   0.50   10.21    --  110.65 -57.00-180.00   54
 20  ω    135.00 173.00   0.50   10.21    --  110.65  19.00 150.00   76
 21  ω     43.00 102.00   0.50   10.21    --  110.65 -99.00   0.00  118
 22  ω     40.00  65.00   0.50   10.21    --  110.65 -57.00 -60.00   50
 23  ω     40.00  65.00   0.50   10.21    --  110.65 -57.00 -30.00   50
 24  ω     39.00  66.00   0.50   10.21    --  110.65 -57.00 150.00   54
 25  ω    108.00 169.00   0.50   10.21    --  110.65  38.00-180.00  122
 26  ω     39.00  66.00   0.50   10.21    --  110.65 -57.00-150.00   54
 27  ω     39.00  66.00   0.50   10.21    --  110.65 -57.00 120.00   54
 28  ω     40.00  65.00   0.50   10.21    --  110.65 -57.00 -90.00   50
;
_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      0.0354833000
_diffrn_orient_matrix_UB_12      -0.1166423000
_diffrn_orient_matrix_UB_13      0.0393240000
_diffrn_orient_matrix_UB_21      -0.0573177000
_diffrn_orient_matrix_UB_22      -0.0260163000
_diffrn_orient_matrix_UB_23      0.0217635000
_diffrn_orient_matrix_UB_31      -0.0350113000
_diffrn_orient_matrix_UB_32      -0.0755002000
_diffrn_orient_matrix_UB_33      -0.0681757000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8369
_reflns_number_total             9299
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.89a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.92a 64-bit (release 31-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.89a (Rigaku OD, 2025)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+2.1183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(Si2)
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C19(H19), C13(H13), C14(H14), C22(H22), C21(H21), C42(H42), C7(H7),
 C41(H41), C40(H40), C9(H9), C48(H48), C32(H32), C39(H39), C8(H8), C38(H38),
 C44(H44), C36(H36), C45(H45), C46(H46), C33(H33), C47(H47), C35(H35), C34(H34)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C28(H28A,H28B,H28C), C12(H12A,H12B,H12C), C30(H30A,H30B,
 H30C), C29(H29A,H29B,H29C), C4(H4A,H4B,H4C), C24(H24A,H24B,H24C), C2(H2A,H2B,
 H2C), C26(H26A,H26B,H26C), C3(H3A,H3B,H3C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.73004(2) 0.62720(2) 0.57211(2) 0.02036(7) Uani 1 1 d . . . . .
Si1 Si 0.85255(2) 0.43652(4) 0.63331(2) 0.02299(9) Uani 1 1 d . . . . .
Si2 Si 0.63378(2) 0.41035(5) 0.44739(2) 0.03056(10) Uani 1 1 d . . . . .
O2 O 0.68107(5) 0.60805(10) 0.62982(5) 0.0250(2) Uani 1 1 d . . . . .
O1 O 0.81544(5) 0.56615(10) 0.62630(5) 0.0246(2) Uani 1 1 d . . . . .
O3 O 0.76853(5) 0.78818(10) 0.66153(6) 0.0285(2) Uani 1 1 d . . . . .
O4 O 0.59658(6) 0.58756(12) 0.70166(7) 0.0378(3) Uani 1 1 d . . . . .
N2 N 0.65299(6) 0.75562(12) 0.51035(6) 0.0228(3) Uani 1 1 d . . . . .
N1 N 0.77023(6) 0.74267(11) 0.51442(6) 0.0214(2) Uani 1 1 d . . . . .
C18 C 0.73226(7) 0.83089(14) 0.47108(7) 0.0213(3) Uani 1 1 d . . . . .
C15 C 0.54949(7) 0.89472(14) 0.41068(7) 0.0234(3) Uani 1 1 d . . . . .
C20 C 0.82048(7) 0.90215(15) 0.44081(7) 0.0244(3) Uani 1 1 d . . . . .
C17 C 0.66386(7) 0.83315(14) 0.46548(7) 0.0214(3) Uani 1 1 d . . . . .
C16 C 0.61394(7) 0.90371(14) 0.41645(7) 0.0232(3) Uani 1 1 d . . . . .
H16 H 0.623934 0.958699 0.386534 0.028 Uiso 1 1 calc R U . . .
C43 C 0.80026(7) 0.30080(15) 0.63214(8) 0.0267(3) Uani 1 1 d . . . . .
C6 C 0.73413(8) 0.77758(15) 0.70425(8) 0.0270(3) Uani 1 1 d . . . . .
C19 C 0.75591(7) 0.91129(15) 0.43470(7) 0.0246(3) Uani 1 1 d . . . . .
H19 H 0.727739 0.973059 0.405395 0.030 Uiso 1 1 calc R U . . .
C5 C 0.68760(7) 0.68295(14) 0.68353(7) 0.0246(3) Uani 1 1 d . . . . .
C13 C 0.59108(7) 0.74794(15) 0.50615(8) 0.0274(3) Uani 1 1 d . . . . .
H13 H 0.582656 0.694962 0.538027 0.033 Uiso 1 1 calc R U . . .
C14 C 0.53934(7) 0.81361(16) 0.45761(8) 0.0274(3) Uani 1 1 d . . . . .
H14 H 0.496302 0.803602 0.456053 0.033 Uiso 1 1 calc R U . . .
C27 C 0.49181(7) 0.96434(15) 0.35521(8) 0.0262(3) Uani 1 1 d . . . . .
C22 C 0.83282(7) 0.73399(15) 0.52097(8) 0.0256(3) Uani 1 1 d . . . . .
H22 H 0.860478 0.673017 0.551583 0.031 Uiso 1 1 calc R U . . .
C37 C 0.92671(7) 0.43898(15) 0.72078(8) 0.0263(3) Uani 1 1 d . . . . .
C21 C 0.85862(7) 0.80971(15) 0.48519(8) 0.0267(3) Uani 1 1 d . . . . .
H21 H 0.902907 0.798703 0.490870 0.032 Uiso 1 1 calc R U . . .
C23 C 0.84903(8) 0.98642(16) 0.40153(8) 0.0300(3) Uani 1 1 d . . . . .
C1 C 0.69343(8) 0.51575(16) 0.51114(8) 0.03056(10) Uani 1 1 d . . . . .
C42 C 0.94414(8) 0.34264(16) 0.76928(8) 0.0304(3) Uani 1 1 d . . . . .
H42 H 0.917914 0.270452 0.758586 0.036 Uiso 1 1 calc R U . . .
C31 C 0.88334(8) 0.41465(15) 0.56136(9) 0.0297(3) Uani 1 1 d . . . . .
C7 C 0.74288(9) 0.85537(17) 0.76053(9) 0.0357(4) Uani 1 1 d . . . . .
H7 H 0.775496 0.917864 0.773784 0.043 Uiso 1 1 calc R U . . .
C10 C 0.64759(8) 0.67108(15) 0.72119(8) 0.0286(3) Uani 1 1 d . . . . .
C41 C 0.99965(9) 0.35064(17) 0.83346(9) 0.0350(4) Uani 1 1 d . . . . .
H41 H 1.010969 0.283918 0.865842 0.042 Uiso 1 1 calc R U . . .
C40 C 1.03799(8) 0.45481(18) 0.84992(9) 0.0350(4) Uani 1 1 d . . . . .
H40 H 1.075872 0.459771 0.893432 0.042 Uiso 1 1 calc R U . . .
C9 C 0.65572(9) 0.74924(17) 0.77731(9) 0.0347(4) Uani 1 1 d . . . . .
H9 H 0.628352 0.739903 0.802299 0.042 Uiso 1 1 calc R U . . .
C48 C 0.80087(9) 0.19239(16) 0.59706(9) 0.0367(4) Uani 1 1 d . . . . .
H48 H 0.827633 0.186745 0.571189 0.044 Uiso 1 1 calc R U . . .
C32 C 0.84063(10) 0.43207(17) 0.49022(9) 0.0379(4) Uani 1 1 d . . . . .
H32 H 0.796181 0.454897 0.478721 0.045 Uiso 1 1 calc R U . . .
C39 C 1.02132(9) 0.55175(18) 0.80320(9) 0.0392(4) Uani 1 1 d . . . . .
H39 H 1.047491 0.624027 0.814584 0.047 Uiso 1 1 calc R U . . .
C11 C 0.83604(8) 0.82678(18) 0.69574(10) 0.0372(4) Uani 1 1 d . . . . .
H11A H 0.858592 0.778236 0.738849 0.056 Uiso 1 1 calc R U . . .
H11B H 0.837731 0.913844 0.708207 0.056 Uiso 1 1 calc R U . . .
H11C H 0.857882 0.814611 0.663492 0.056 Uiso 1 1 calc R U . . .
C8 C 0.70296(10) 0.84012(18) 0.79720(9) 0.0390(4) Uani 1 1 d . . . . .
H8 H 0.708276 0.892365 0.835964 0.047 Uiso 1 1 calc R U . . .
C38 C 0.96622(8) 0.54380(17) 0.73943(9) 0.0352(4) Uani 1 1 d . . . . .
H38 H 0.955124 0.611412 0.707662 0.042 Uiso 1 1 calc R U . . .
C28 C 0.51485(8) 1.06037(17) 0.31649(9) 0.0355(4) Uani 1 1 d . . . . .
H28A H 0.544987 1.117904 0.350992 0.053 Uiso 1 1 calc R U . . .
H28B H 0.476630 1.105210 0.282947 0.053 Uiso 1 1 calc R U . . .
H28C H 0.537720 1.019643 0.290691 0.053 Uiso 1 1 calc R U . . .
C44 C 0.76067(9) 0.30514(17) 0.66994(11) 0.0401(4) Uani 1 1 d . . . . .
H44 H 0.758989 0.378420 0.694042 0.048 Uiso 1 1 calc R U . . .
C36 C 0.94792(9) 0.38018(18) 0.57582(11) 0.0421(4) Uani 1 1 d . . . . .
H36 H 0.977986 0.366389 0.623499 0.051 Uiso 1 1 calc R U . . .
C12 C 0.61330(9) 0.46256(17) 0.69773(11) 0.0410(4) Uani 1 1 d . . . . .
H12A H 0.632611 0.454211 0.662940 0.062 Uiso 1 1 calc R U . . .
H12B H 0.573529 0.411857 0.683226 0.062 Uiso 1 1 calc R U . . .
H12C H 0.645291 0.435540 0.744321 0.062 Uiso 1 1 calc R U . . .
C30 C 0.45292(9) 1.0311(2) 0.39125(10) 0.0438(5) Uani 1 1 d . . . . .
H30A H 0.435229 0.970892 0.414161 0.066 Uiso 1 1 calc R U . . .
H30B H 0.416519 1.076956 0.355640 0.066 Uiso 1 1 calc R U . . .
H30C H 0.482174 1.087953 0.426972 0.066 Uiso 1 1 calc R U . . .
C45 C 0.72371(10) 0.2045(2) 0.67299(13) 0.0520(5) Uani 1 1 d . . . . .
H45 H 0.697784 0.208584 0.699850 0.062 Uiso 1 1 calc R U . . .
C29 C 0.44695(10) 0.87158(19) 0.30193(10) 0.0457(5) Uani 1 1 d . . . . .
H29A H 0.471518 0.829910 0.278290 0.069 Uiso 1 1 calc R U . . .
H29B H 0.408988 0.914334 0.266527 0.069 Uiso 1 1 calc R U . . .
H29C H 0.431545 0.810986 0.326786 0.069 Uiso 1 1 calc R U . . .
C46 C 0.72464(10) 0.09784(19) 0.63677(12) 0.0497(5) Uani 1 1 d . . . . .
H46 H 0.698813 0.029192 0.638055 0.060 Uiso 1 1 calc R U . . .
C4 C 0.67281(11) 0.3007(2) 0.40606(11) 0.0516(5) Uani 1 1 d . . . . .
H4A H 0.695685 0.346830 0.382157 0.077 Uiso 1 1 calc R U . . .
H4B H 0.638642 0.249124 0.371445 0.077 Uiso 1 1 calc R U . . .
H4C H 0.704488 0.248666 0.442970 0.077 Uiso 1 1 calc R U . . .
C24 C 0.90876(11) 1.0526(2) 0.45510(11) 0.0550(6) Uani 1 1 d . . . . .
H24A H 0.895233 1.103298 0.486014 0.082 Uiso 1 1 calc R U . . .
H24B H 0.928143 1.104938 0.430055 0.082 Uiso 1 1 calc R U . . .
H24C H 0.941435 0.992210 0.483770 0.082 Uiso 1 1 calc R U . . .
C33 C 0.86174(12) 0.4168(2) 0.43617(11) 0.0481(5) Uani 1 1 d . . . . .
H33 H 0.831759 0.428671 0.388260 0.058 Uiso 1 1 calc R U . . .
C47 C 0.76311(11) 0.09208(18) 0.59906(11) 0.0480(5) Uani 1 1 d . . . . .
H47 H 0.763905 0.019170 0.574222 0.058 Uiso 1 1 calc R U . . .
C2 C 0.57200(10) 0.5049(2) 0.37581(10) 0.0539(5) Uani 1 1 d . . . . .
H2A H 0.552185 0.564473 0.396826 0.081 Uiso 1 1 calc R U . . .
H2B H 0.537534 0.451388 0.343136 0.081 Uiso 1 1 calc R U . . .
H2C H 0.593815 0.548441 0.349836 0.081 Uiso 1 1 calc R U . . .
C35 C 0.96910(12) 0.3656(2) 0.52136(14) 0.0560(6) Uani 1 1 d . . . . .
H35 H 1.013420 0.342643 0.532250 0.067 Uiso 1 1 calc R U . . .
C34 C 0.92607(13) 0.3844(2) 0.45180(13) 0.0542(6) Uani 1 1 d . . . . .
H34 H 0.940730 0.374960 0.414831 0.065 Uiso 1 1 calc R U . . .
C26 C 0.80054(11) 1.0848(3) 0.35895(15) 0.0745(9) Uani 1 1 d . . . . .
H26A H 0.763739 1.046406 0.319705 0.112 Uiso 1 1 calc R U . . .
H26B H 0.822857 1.143013 0.340003 0.112 Uiso 1 1 calc R U . . .
H26C H 0.783781 1.128297 0.389703 0.112 Uiso 1 1 calc R U . . .
C3 C 0.59039(13) 0.3219(3) 0.49281(12) 0.0694(8) Uani 1 1 d . . . . .
H3A H 0.621291 0.264556 0.526665 0.104 Uiso 1 1 calc R U . . .
H3B H 0.553714 0.276097 0.457544 0.104 Uiso 1 1 calc R U . . .
H3C H 0.573347 0.378727 0.518088 0.104 Uiso 1 1 calc R U . . .
C25 C 0.86918(17) 0.9091(2) 0.35279(15) 0.0786(9) Uani 1 1 d . . . . .
H25A H 0.902862 0.849829 0.380953 0.118 Uiso 1 1 calc R U . . .
H25B H 0.887079 0.962232 0.326665 0.118 Uiso 1 1 calc R U . . .
H25C H 0.830636 0.865054 0.319202 0.118 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 O2 1.9253(10) . ?
V1 O1 1.8881(10) . ?
V1 O3 2.4361(11) . ?
V1 N2 2.1765(12) . ?
V1 N1 2.1611(12) . ?
V1 C1 1.6995(16) . ?
Si1 O1 1.6124(11) . ?
Si1 C43 1.8751(16) . ?
Si1 C37 1.8850(16) . ?
Si1 C31 1.8877(16) . ?
Si2 C1 1.8406(16) . ?
Si2 C4 1.875(2) . ?
Si2 C2 1.865(2) . ?
Si2 C3 1.865(2) . ?
O2 C5 1.3370(18) . ?
O3 C6 1.3881(18) . ?
O3 C11 1.4361(19) . ?
O4 C10 1.380(2) . ?
O4 C12 1.423(2) . ?
N2 C17 1.3470(18) . ?
N2 C13 1.3455(19) . ?
N1 C18 1.3498(19) . ?
N1 C22 1.3447(18) . ?
C18 C17 1.4766(19) . ?
C18 C19 1.390(2) . ?
C15 C16 1.391(2) . ?
C15 C14 1.397(2) . ?
C15 C27 1.528(2) . ?
C20 C19 1.392(2) . ?
C20 C21 1.393(2) . ?
C20 C23 1.525(2) . ?
C17 C16 1.390(2) . ?
C16 H16 0.9500 . ?
C43 C48 1.389(2) . ?
C43 C44 1.395(2) . ?
C6 C5 1.398(2) . ?
C6 C7 1.387(2) . ?
C19 H19 0.9500 . ?
C5 C10 1.406(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(2) . ?
C14 H14 0.9500 . ?
C27 C28 1.527(2) . ?
C27 C30 1.535(2) . ?
C27 C29 1.527(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(2) . ?
C37 C42 1.393(2) . ?
C37 C38 1.396(2) . ?
C21 H21 0.9500 . ?
C23 C24 1.519(2) . ?
C23 C26 1.520(3) . ?
C23 C25 1.514(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.398(2) . ?
C31 C32 1.400(2) . ?
C31 C36 1.393(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C10 C9 1.390(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.376(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.376(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.388(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8 0.9500 . ?
C38 H38 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.387(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.395(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.387(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.373(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.377(3) . ?
C47 H47 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.379(3) . ?
C34 H34 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
O2 V1 O3 73.79(4) . . ?
O2 V1 N2 85.68(4) . . ?
O2 V1 N1 150.42(5) . . ?
O1 V1 O2 106.25(5) . . ?
O1 V1 O3 81.20(4) . . ?
O1 V1 N2 159.14(5) . . ?
O1 V1 N1 89.47(5) . . ?
N2 V1 O3 86.01(4) . . ?
N1 V1 O3 84.40(4) . . ?
N1 V1 N2 72.86(5) . . ?
C1 V1 O2 99.26(6) . . ?
C1 V1 O1 104.42(7) . . ?
C1 V1 O3 172.23(6) . . ?
C1 V1 N2 90.05(7) . . ?
C1 V1 N1 100.84(6) . . ?
O1 Si1 C43 113.50(6) . . ?
O1 Si1 C37 106.78(6) . . ?
O1 Si1 C31 112.10(7) . . ?
C43 Si1 C37 108.57(7) . . ?
C43 Si1 C31 108.17(7) . . ?
C37 Si1 C31 107.50(7) . . ?
C1 Si2 C4 113.09(9) . . ?
C1 Si2 C2 107.76(9) . . ?
C1 Si2 C3 109.38(9) . . ?
C2 Si2 C4 108.59(10) . . ?
C3 Si2 C4 109.26(13) . . ?
C3 Si2 C2 108.66(13) . . ?
C5 O2 V1 123.39(9) . . ?
Si1 O1 V1 135.69(6) . . ?
C6 O3 V1 107.94(9) . . ?
C6 O3 C11 116.57(12) . . ?
C11 O3 V1 123.88(10) . . ?
C10 O4 C12 116.47(13) . . ?
C17 N2 V1 119.21(9) . . ?
C13 N2 V1 122.48(10) . . ?
C13 N2 C17 117.41(13) . . ?
C18 N1 V1 119.58(9) . . ?
C22 N1 V1 123.14(10) . . ?
C22 N1 C18 117.25(12) . . ?
N1 C18 C17 114.14(12) . . ?
N1 C18 C19 122.42(13) . . ?
C19 C18 C17 123.45(13) . . ?
C16 C15 C14 115.92(13) . . ?
C16 C15 C27 123.28(13) . . ?
C14 C15 C27 120.76(13) . . ?
C19 C20 C21 116.08(14) . . ?
C19 C20 C23 123.09(14) . . ?
C21 C20 C23 120.83(13) . . ?
N2 C17 C18 113.78(12) . . ?
N2 C17 C16 122.33(13) . . ?
C16 C17 C18 123.82(13) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.76(14) . . ?
C17 C16 H16 119.6 . . ?
C48 C43 Si1 122.68(13) . . ?
C48 C43 C44 117.61(16) . . ?
C44 C43 Si1 119.66(13) . . ?
O3 C6 C5 113.39(13) . . ?
C7 C6 O3 123.83(15) . . ?
C7 C6 C5 122.74(15) . . ?
C18 C19 C20 120.60(14) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
O2 C5 C6 121.39(13) . . ?
O2 C5 C10 121.60(14) . . ?
C6 C5 C10 117.00(14) . . ?
N2 C13 H13 118.6 . . ?
N2 C13 C14 122.83(14) . . ?
C14 C13 H13 118.6 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.73(14) . . ?
C13 C14 H14 119.6 . . ?
C15 C27 C30 109.73(13) . . ?
C28 C27 C15 112.05(12) . . ?
C28 C27 C30 107.74(15) . . ?
C28 C27 C29 109.64(14) . . ?
C29 C27 C15 108.25(14) . . ?
C29 C27 C30 109.40(15) . . ?
N1 C22 H22 118.6 . . ?
N1 C22 C21 122.89(14) . . ?
C21 C22 H22 118.6 . . ?
C42 C37 Si1 123.84(13) . . ?
C42 C37 C38 117.34(14) . . ?
C38 C37 Si1 118.80(12) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.75(14) . . ?
C22 C21 H21 119.6 . . ?
C24 C23 C20 109.14(13) . . ?
C24 C23 C26 106.81(19) . . ?
C26 C23 C20 112.47(14) . . ?
C25 C23 C20 108.57(15) . . ?
C25 C23 C24 109.95(19) . . ?
C25 C23 C26 109.9(2) . . ?
V1 C1 Si2 164.55(11) . . ?
C37 C42 H42 119.5 . . ?
C37 C42 C41 120.96(16) . . ?
C41 C42 H42 119.5 . . ?
C32 C31 Si1 120.09(13) . . ?
C36 C31 Si1 122.53(14) . . ?
C36 C31 C32 117.38(16) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.73(17) . . ?
C8 C7 H7 120.6 . . ?
O4 C10 C5 121.90(15) . . ?
O4 C10 C9 117.39(14) . . ?
C9 C10 C5 120.59(16) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.25(16) . . ?
C40 C41 H41 119.9 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.85(15) . . ?
C39 C40 H40 120.1 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.87(15) . . ?
C8 C9 H9 119.6 . . ?
C43 C48 H48 119.3 . . ?
C47 C48 C43 121.30(18) . . ?
C47 C48 H48 119.3 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.48(18) . . ?
C33 C32 H32 119.3 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 119.92(17) . . ?
C38 C39 H39 120.0 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.04(16) . . ?
C9 C8 H8 120.0 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.67(16) . . ?
C39 C38 H38 119.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.25(18) . . ?
C45 C44 H44 119.4 . . ?
C31 C36 H36 119.5 . . ?
C31 C36 C35 121.0(2) . . ?
C35 C36 H36 119.5 . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.92(19) . . ?
C46 C45 H45 120.0 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.62(18) . . ?
C47 C46 H46 120.2 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.28(19) . . ?
C46 C47 H47 119.9 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C33 C34 C35 119.65(18) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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 O2 C5 C6 -3.85(19) . . . . ?
V1 O2 C5 C10 175.42(11) . . . . ?
V1 O3 C6 C5 -1.49(15) . . . . ?
V1 O3 C6 C7 -179.29(13) . . . . ?
V1 N2 C17 C18 -7.49(16) . . . . ?
V1 N2 C17 C16 169.61(11) . . . . ?
V1 N2 C13 C14 -167.79(12) . . . . ?
V1 N1 C18 C17 -3.18(16) . . . . ?
V1 N1 C18 C19 177.39(11) . . . . ?
V1 N1 C22 C21 -178.54(11) . . . . ?
Si1 C43 C48 C47 177.93(14) . . . . ?
Si1 C43 C44 C45 -176.97(16) . . . . ?
Si1 C37 C42 C41 -179.66(13) . . . . ?
Si1 C37 C38 C39 179.67(14) . . . . ?
Si1 C31 C32 C33 179.98(15) . . . . ?
Si1 C31 C36 C35 -179.59(16) . . . . ?
O2 V1 O1 Si1 93.97(9) . . . . ?
O2 V1 C1 Si2 39.2(4) . . . . ?
O2 C5 C10 O4 -4.7(2) . . . . ?
O2 C5 C10 C9 179.35(14) . . . . ?
O1 V1 C1 Si2 148.8(4) . . . . ?
O1 Si1 C43 C48 140.62(13) . . . . ?
O1 Si1 C43 C44 -41.93(15) . . . . ?
O1 Si1 C37 C42 133.41(13) . . . . ?
O1 Si1 C37 C38 -45.26(14) . . . . ?
O1 Si1 C31 C32 -50.98(16) . . . . ?
O1 Si1 C31 C36 129.58(15) . . . . ?
O3 V1 O1 Si1 164.14(9) . . . . ?
O3 C6 C5 O2 3.3(2) . . . . ?
O3 C6 C5 C10 -175.96(13) . . . . ?
O3 C6 C7 C8 176.45(16) . . . . ?
O4 C10 C9 C8 -176.02(15) . . . . ?
N2 V1 O1 Si1 -143.02(11) . . . . ?
N2 V1 C1 Si2 -46.4(4) . . . . ?
N2 C17 C16 C15 -1.5(2) . . . . ?
N2 C13 C14 C15 -1.4(3) . . . . ?
N1 V1 O1 Si1 -111.45(9) . . . . ?
N1 V1 C1 Si2 -118.9(4) . . . . ?
N1 C18 C17 N2 6.78(18) . . . . ?
N1 C18 C17 C16 -170.27(14) . . . . ?
N1 C18 C19 C20 1.1(2) . . . . ?
N1 C22 C21 C20 1.3(2) . . . . ?
C18 N1 C22 C21 -0.6(2) . . . . ?
C18 C17 C16 C15 175.31(14) . . . . ?
C17 N2 C13 C14 1.2(2) . . . . ?
C17 C18 C19 C20 -178.23(14) . . . . ?
C16 C15 C14 C13 0.1(2) . . . . ?
C16 C15 C27 C28 -10.1(2) . . . . ?
C16 C15 C27 C30 -129.78(16) . . . . ?
C16 C15 C27 C29 110.89(18) . . . . ?
C43 Si1 O1 V1 -41.11(11) . . . . ?
C43 Si1 C37 C42 10.68(16) . . . . ?
C43 Si1 C37 C38 -167.99(13) . . . . ?
C43 Si1 C31 C32 74.91(15) . . . . ?
C43 Si1 C31 C36 -104.54(15) . . . . ?
C43 C48 C47 C46 -0.7(3) . . . . ?
C43 C44 C45 C46 -1.4(3) . . . . ?
C6 C5 C10 O4 174.64(14) . . . . ?
C6 C5 C10 C9 -1.3(2) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C19 C18 C17 N2 -173.79(14) . . . . ?
C19 C18 C17 C16 9.2(2) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C19 C20 C23 C24 121.64(18) . . . . ?
C19 C20 C23 C26 3.3(2) . . . . ?
C19 C20 C23 C25 -118.5(2) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C5 C10 C9 C8 0.1(3) . . . . ?
C13 N2 C17 C18 -176.90(13) . . . . ?
C13 N2 C17 C16 0.2(2) . . . . ?
C14 C15 C16 C17 1.3(2) . . . . ?
C14 C15 C27 C28 172.19(15) . . . . ?
C14 C15 C27 C30 52.5(2) . . . . ?
C14 C15 C27 C29 -66.78(19) . . . . ?
C27 C15 C16 C17 -176.51(14) . . . . ?
C27 C15 C14 C13 177.94(15) . . . . ?
C22 N1 C18 C17 178.82(13) . . . . ?
C22 N1 C18 C19 -0.6(2) . . . . ?
C37 Si1 O1 V1 -160.70(9) . . . . ?
C37 Si1 C43 C48 -100.81(14) . . . . ?
C37 Si1 C43 C44 76.64(15) . . . . ?
C37 Si1 C31 C32 -168.03(14) . . . . ?
C37 Si1 C31 C36 12.52(17) . . . . ?
C37 C42 C41 C40 0.3(3) . . . . ?
C21 C20 C19 C18 -0.4(2) . . . . ?
C21 C20 C23 C24 -58.8(2) . . . . ?
C21 C20 C23 C26 -177.14(19) . . . . ?
C21 C20 C23 C25 61.1(2) . . . . ?
C23 C20 C19 C18 179.16(14) . . . . ?
C23 C20 C21 C22 179.65(14) . . . . ?
C1 V1 O1 Si1 -10.39(11) . . . . ?
C42 C37 C38 C39 0.9(3) . . . . ?
C42 C41 C40 C39 0.4(3) . . . . ?
C31 Si1 O1 V1 81.82(10) . . . . ?
C31 Si1 C43 C48 15.56(16) . . . . ?
C31 Si1 C43 C44 -166.99(14) . . . . ?
C31 Si1 C37 C42 -106.12(14) . . . . ?
C31 Si1 C37 C38 75.20(14) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C31 C36 C35 C34 -0.5(3) . . . . ?
C7 C6 C5 O2 -178.82(15) . . . . ?
C7 C6 C5 C10 1.9(2) . . . . ?
C10 C9 C8 C7 0.6(3) . . . . ?
C41 C40 C39 C38 -0.5(3) . . . . ?
C40 C39 C38 C37 -0.2(3) . . . . ?
C48 C43 C44 C45 0.6(3) . . . . ?
C32 C31 C36 C35 1.0(3) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
C11 O3 C6 C5 -146.28(14) . . . . ?
C11 O3 C6 C7 35.9(2) . . . . ?
C38 C37 C42 C41 -1.0(2) . . . . ?
C44 C43 C48 C47 0.4(3) . . . . ?
C44 C45 C46 C47 1.1(3) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
C36 C35 C34 C33 -0.5(3) . . . . ?
C12 O4 C10 C5 56.6(2) . . . . ?
C12 O4 C10 C9 -127.25(16) . . . . ?
C45 C46 C47 C48 -0.1(3) . . . . ?
C4 Si2 C1 V1 -179.8(4) . . . . ?
C2 Si2 C1 V1 60.2(4) . . . . ?
C3 Si2 C1 V1 -57.8(4) . . . . ?

_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 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.856
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether at --35?'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_sh_sphome
_database_code_depnum_ccdc_archive 'CCDC 2493565'
loop_
_audit_author_name
_audit_author_address
'Vasilisa Krivovicheva'
;Florida International University
United States of America
;
_audit_update_record             
;
2025-10-06 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H55 N2 O2 S Si2 V'
_chemical_formula_sum            'C47 H55 N2 O2 S Si2 V'
_chemical_formula_weight         819.11
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.1289(11)
_cell_length_b                   30.044(3)
_cell_length_c                   13.4314(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.874(2)
_cell_angle_gamma                90
_cell_volume                     4424.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8721
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            46652
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.075
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_temperature      172(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5254
_reflns_number_total             7811
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+3.8026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C20(H20), C13(H13), C41(H41), C43(H43),
 C31(H31), C47(H47), C45(H45), C35(H35), C12(H12), C46(H46), C44(H44), C40(H40),
  C6(H6), C32(H32), C37(H37), C33(H33), C34(H34), C9(H9), C39(H39), C38(H38),
 C7(H7), C8(H8)
1.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C11(H11A,H11B,H11C), C4(H4A,
 H4B,H4C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20251(5) 0.60866(2) 0.44289(4) 0.02727(14) Uani 1 1 d . . . . .
S1 S 0.10743(7) 0.54730(3) 0.36063(6) 0.0329(2) Uani 1 1 d . . . . .
Si1 Si 0.20380(8) 0.67124(3) 0.23773(6) 0.0289(2) Uani 1 1 d . . . . .
Si2 Si -0.09906(8) 0.63572(3) 0.46551(7) 0.0384(2) Uani 1 1 d . . . . .
O1 O 0.24831(18) 0.64141(7) 0.33628(15) 0.0329(5) Uani 1 1 d . . . . .
O2 O 0.37514(19) 0.55908(8) 0.41579(17) 0.0402(6) Uani 1 1 d . . . . .
N1 N 0.2337(2) 0.57584(8) 0.59127(18) 0.0271(6) Uani 1 1 d . . . . .
N2 N 0.3360(2) 0.64854(8) 0.54291(18) 0.0295(6) Uani 1 1 d . . . . .
C16 C 0.3707(3) 0.63572(9) 0.6401(2) 0.0239(7) Uani 1 1 d . . . . .
C17 C 0.3051(3) 0.59646(10) 0.6692(2) 0.0265(7) Uani 1 1 d . . . . .
C15 C 0.4617(3) 0.65766(10) 0.7044(2) 0.0267(7) Uani 1 1 d . . . . .
H15 H 0.483818 0.647523 0.772041 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3152(3) 0.58153(10) 0.7683(2) 0.0269(7) Uani 1 1 d . . . . .
H18 H 0.364386 0.597572 0.821159 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5219(3) 0.69430(10) 0.6725(2) 0.0278(7) Uani 1 1 d . . . . .
C19 C 0.2542(3) 0.54331(10) 0.7911(2) 0.0293(7) Uani 1 1 d . . . . .
C42 C 0.0569(3) 0.65265(10) 0.1574(2) 0.0287(7) Uani 1 1 d . . . . .
C30 C 0.3237(3) 0.66613(11) 0.1555(2) 0.0317(8) Uani 1 1 d . . . . .
C21 C 0.1736(3) 0.53935(10) 0.6135(2) 0.0342(8) Uani 1 1 d . . . . .
H21 H 0.122353 0.524430 0.560036 0.041 Uiso 1 1 calc R U . . .
C36 C 0.1737(3) 0.73075(11) 0.2690(2) 0.0338(8) Uani 1 1 d . . . . .
C20 C 0.1826(3) 0.52240(11) 0.7100(2) 0.0343(8) Uani 1 1 d . . . . .
H20 H 0.139213 0.496120 0.720887 0.041 Uiso 1 1 calc R U . . .
C22 C 0.6229(3) 0.71821(11) 0.7442(2) 0.0314(7) Uani 1 1 d . . . . .
C1 C 0.0652(3) 0.62858(11) 0.4604(2) 0.0319(7) Uani 1 1 d . . . . .
C13 C 0.4828(3) 0.70750(11) 0.5729(2) 0.0330(8) Uani 1 1 d . . . . .
H13 H 0.518730 0.732677 0.546824 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2222(3) 0.51685(10) 0.3154(2) 0.0330(8) Uani 1 1 d . . . . .
C41 C 0.1160(3) 0.73946(12) 0.3521(2) 0.0379(8) Uani 1 1 d . . . . .
H41 H 0.108902 0.716248 0.398765 0.046 Uiso 1 1 calc R U . . .
C26 C 0.2641(3) 0.52470(11) 0.8986(2) 0.0349(8) Uani 1 1 d . . . . .
C43 C 0.0462(3) 0.61005(11) 0.1162(2) 0.0357(8) Uani 1 1 d . . . . .
H43 H 0.112491 0.589868 0.131811 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3468(3) 0.52542(11) 0.3450(2) 0.0363(8) Uani 1 1 d . . . . .
C31 C 0.4344(3) 0.64467(11) 0.1882(2) 0.0374(8) Uani 1 1 d . . . . .
H31 H 0.451769 0.633455 0.255241 0.045 Uiso 1 1 calc R U . . .
C47 C -0.0428(3) 0.68074(11) 0.1317(2) 0.0362(8) Uani 1 1 d . . . . .
H47 H -0.038608 0.710107 0.158317 0.043 Uiso 1 1 calc R U . . .
C45 C -0.1564(3) 0.62484(11) 0.0296(2) 0.0376(8) Uani 1 1 d . . . . .
H45 H -0.228877 0.615280 -0.013116 0.045 Uiso 1 1 calc R U . . .
C35 C 0.3023(3) 0.68141(11) 0.0557(2) 0.0386(8) Uani 1 1 d . . . . .
H35 H 0.227342 0.695941 0.030702 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3919(3) 0.68404(11) 0.5119(2) 0.0358(8) Uani 1 1 d . . . . .
H12 H 0.367725 0.693678 0.444097 0.043 Uiso 1 1 calc R U . . .
C46 C -0.1481(3) 0.66717(12) 0.0685(3) 0.0404(9) Uani 1 1 d . . . . .
H46 H -0.214654 0.687186 0.052151 0.048 Uiso 1 1 calc R U . . .
C44 C -0.0589(3) 0.59640(12) 0.0530(3) 0.0415(9) Uani 1 1 d . . . . .
H44 H -0.063574 0.567184 0.025518 0.050 Uiso 1 1 calc R U . . .
C40 C 0.0692(3) 0.78121(13) 0.3676(3) 0.0465(9) Uani 1 1 d . . . . .
H40 H 0.031124 0.786299 0.424646 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1892(3) 0.48240(12) 0.2470(3) 0.0436(9) Uani 1 1 d . . . . .
H6 H 0.105308 0.475369 0.226901 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5200(3) 0.63931(12) 0.1249(3) 0.0434(9) Uani 1 1 d . . . . .
H32 H 0.595038 0.624686 0.148998 0.052 Uiso 1 1 calc R U . . .
C37 C 0.1825(3) 0.76601(12) 0.2028(3) 0.0433(9) Uani 1 1 d . . . . .
H37 H 0.221864 0.761308 0.146309 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4962(3) 0.65518(13) 0.0270(3) 0.0459(9) Uani 1 1 d . . . . .
H33 H 0.555050 0.651717 -0.015908 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6890(3) 0.75285(12) 0.6899(3) 0.0455(9) Uani 1 1 d . . . . .
H23A H 0.724789 0.738279 0.636593 0.068 Uiso 1 1 calc R U . . .
H23B H 0.753773 0.766850 0.738448 0.068 Uiso 1 1 calc R U . . .
H23C H 0.630811 0.775608 0.659840 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3873(3) 0.67598(12) -0.0082(3) 0.0434(9) Uani 1 1 d . . . . .
H34 H 0.370073 0.686608 -0.075722 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3148(3) 0.47729(12) 0.8992(3) 0.0466(9) Uani 1 1 d . . . . .
H27A H 0.259546 0.458859 0.851438 0.070 Uiso 1 1 calc R U . . .
H27B H 0.321797 0.464722 0.967251 0.070 Uiso 1 1 calc R U . . .
H27C H 0.395409 0.477959 0.879176 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3461(3) 0.55271(13) 0.9767(3) 0.0511(10) Uani 1 1 d . . . . .
H28A H 0.427418 0.554854 0.958283 0.077 Uiso 1 1 calc R U . . .
H28B H 0.352462 0.538743 1.043309 0.077 Uiso 1 1 calc R U . . .
H28C H 0.311336 0.582597 0.978754 0.077 Uiso 1 1 calc R U . . .
C29 C 0.1360(3) 0.52398(13) 0.9261(3) 0.0453(9) Uani 1 1 d . . . . .
H29A H 0.102925 0.554273 0.922646 0.068 Uiso 1 1 calc R U . . .
H29B H 0.140419 0.512335 0.994753 0.068 Uiso 1 1 calc R U . . .
H29C H 0.082852 0.504870 0.878364 0.068 Uiso 1 1 calc R U . . .
C9 C 0.4339(3) 0.50133(14) 0.3063(3) 0.0517(10) Uani 1 1 d . . . . .
H9 H 0.518096 0.507588 0.327159 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0777(3) 0.81547(13) 0.3003(3) 0.0518(10) Uani 1 1 d . . . . .
H39 H 0.044725 0.843947 0.310363 0.062 Uiso 1 1 calc R U . . .
C38 C 0.1351(3) 0.80781(12) 0.2178(3) 0.0502(10) Uani 1 1 d . . . . .
H38 H 0.141847 0.831189 0.171433 0.060 Uiso 1 1 calc R U . . .
C24 C 0.5649(4) 0.74243(13) 0.8243(3) 0.0550(11) Uani 1 1 d . . . . .
H24A H 0.503130 0.763356 0.791179 0.082 Uiso 1 1 calc R U . . .
H24B H 0.627916 0.758773 0.869863 0.082 Uiso 1 1 calc R U . . .
H24C H 0.526350 0.720675 0.863200 0.082 Uiso 1 1 calc R U . . .
C25 C 0.7168(3) 0.68420(12) 0.7939(3) 0.0547(11) Uani 1 1 d . . . . .
H25A H 0.676444 0.662204 0.830857 0.082 Uiso 1 1 calc R U . . .
H25B H 0.780564 0.699477 0.841028 0.082 Uiso 1 1 calc R U . . .
H25C H 0.753477 0.669129 0.741790 0.082 Uiso 1 1 calc R U . . .
C11 C 0.5020(3) 0.56899(14) 0.4493(3) 0.0558(11) Uani 1 1 d . . . . .
H11A H 0.539450 0.577563 0.391221 0.084 Uiso 1 1 calc R U . . .
H11B H 0.543460 0.542603 0.481627 0.084 Uiso 1 1 calc R U . . .
H11C H 0.509707 0.593553 0.498025 0.084 Uiso 1 1 calc R U . . .
C7 C 0.2760(4) 0.45804(14) 0.2075(3) 0.0591(11) Uani 1 1 d . . . . .
H7 H 0.251492 0.434700 0.160738 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3968(4) 0.46776(15) 0.2362(3) 0.0644(12) Uani 1 1 d . . . . .
H8 H 0.456168 0.451489 0.208106 0.077 Uiso 1 1 calc R U . . .
C4 C -0.1910(3) 0.61695(15) 0.3430(3) 0.0604(11) Uani 1 1 d . . . . .
H4A H -0.161019 0.631680 0.286945 0.091 Uiso 1 1 calc R U . . .
H4B H -0.276841 0.624706 0.341300 0.091 Uiso 1 1 calc R U . . .
H4C H -0.183257 0.584628 0.336603 0.091 Uiso 1 1 calc R U . . .
C3 C -0.1375(4) 0.69484(14) 0.4870(3) 0.0642(12) Uani 1 1 d . . . . .
H3A H -0.088077 0.705403 0.550015 0.096 Uiso 1 1 calc R U . . .
H3B H -0.224150 0.697175 0.491697 0.096 Uiso 1 1 calc R U . . .
H3C H -0.120431 0.713062 0.430503 0.096 Uiso 1 1 calc R U . . .
C2 C -0.1401(4) 0.60149(17) 0.5705(3) 0.0770(15) Uani 1 1 d . . . . .
H2A H -0.128177 0.569901 0.556770 0.115 Uiso 1 1 calc R U . . .
H2B H -0.225737 0.606708 0.575708 0.115 Uiso 1 1 calc R U . . .
H2C H -0.088028 0.609854 0.634139 0.115 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 S1 2.3102(10) . ?
V1 O1 1.879(2) . ?
V1 N1 2.197(2) . ?
V1 N2 2.182(2) . ?
V1 C1 1.694(3) . ?
S1 C5 1.762(3) . ?
Si1 O1 1.605(2) . ?
Si1 C42 1.882(3) . ?
Si1 C30 1.879(3) . ?
Si1 C36 1.880(3) . ?
Si2 C1 1.854(3) . ?
Si2 C4 1.869(4) . ?
Si2 C3 1.861(4) . ?
Si2 C2 1.864(4) . ?
O2 C10 1.387(4) . ?
O2 C11 1.438(4) . ?
N1 C17 1.352(4) . ?
N1 C21 1.344(4) . ?
N2 C16 1.352(4) . ?
N2 C12 1.336(4) . ?
C16 C17 1.476(4) . ?
C16 C15 1.380(4) . ?
C17 C18 1.390(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(4) . ?
C14 C22 1.529(4) . ?
C14 C13 1.392(4) . ?
C19 C20 1.385(4) . ?
C19 C26 1.535(4) . ?
C42 C43 1.392(4) . ?
C42 C47 1.390(4) . ?
C30 C31 1.393(4) . ?
C30 C35 1.398(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.379(4) . ?
C36 C41 1.404(5) . ?
C36 C37 1.397(5) . ?
C20 H20 0.9500 . ?
C22 C23 1.530(4) . ?
C22 C24 1.531(5) . ?
C22 C25 1.530(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(4) . ?
C5 C10 1.400(4) . ?
C5 C6 1.391(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(5) . ?
C26 C27 1.531(5) . ?
C26 C28 1.521(5) . ?
C26 C29 1.532(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(4) . ?
C10 C9 1.381(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.386(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.372(5) . ?
C45 C44 1.375(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.391(5) . ?
C12 H12 0.9500 . ?
C46 H46 0.9500 . ?
C44 H44 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.384(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C34 H34 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.393(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.389(5) . ?
C38 H38 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.365(6) . ?
C8 H8 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
O1 V1 S1 102.43(7) . . ?
O1 V1 N1 154.86(9) . . ?
O1 V1 N2 86.36(9) . . ?
N1 V1 S1 93.66(7) . . ?
N2 V1 S1 160.06(7) . . ?
N2 V1 N1 72.74(9) . . ?
C1 V1 S1 89.90(11) . . ?
C1 V1 O1 106.83(12) . . ?
C1 V1 N1 92.21(12) . . ?
C1 V1 N2 104.81(13) . . ?
C5 S1 V1 106.24(11) . . ?
O1 Si1 C42 114.96(13) . . ?
O1 Si1 C30 106.83(13) . . ?
O1 Si1 C36 112.85(13) . . ?
C30 Si1 C42 105.86(13) . . ?
C30 Si1 C36 112.39(15) . . ?
C36 Si1 C42 103.87(14) . . ?
C1 Si2 C4 109.07(16) . . ?
C1 Si2 C3 111.74(17) . . ?
C1 Si2 C2 109.61(17) . . ?
C3 Si2 C4 108.58(19) . . ?
C3 Si2 C2 108.5(2) . . ?
C2 Si2 C4 109.3(2) . . ?
Si1 O1 V1 146.66(13) . . ?
C10 O2 C11 117.5(3) . . ?
C17 N1 V1 118.51(19) . . ?
C21 N1 V1 124.1(2) . . ?
C21 N1 C17 116.8(3) . . ?
C16 N2 V1 119.31(19) . . ?
C12 N2 V1 123.4(2) . . ?
C12 N2 C16 117.2(3) . . ?
N2 C16 C17 114.3(2) . . ?
N2 C16 C15 121.7(3) . . ?
C15 C16 C17 124.0(3) . . ?
N1 C17 C16 114.4(3) . . ?
N1 C17 C18 122.3(3) . . ?
C18 C17 C16 123.3(3) . . ?
C16 C15 H15 119.2 . . ?
C16 C15 C14 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C15 C14 C22 121.2(3) . . ?
C13 C14 C15 115.7(3) . . ?
C13 C14 C22 123.1(3) . . ?
C18 C19 C26 123.2(3) . . ?
C20 C19 C18 115.9(3) . . ?
C20 C19 C26 120.9(3) . . ?
C43 C42 Si1 120.5(2) . . ?
C47 C42 Si1 122.7(2) . . ?
C47 C42 C43 116.7(3) . . ?
C31 C30 Si1 122.1(2) . . ?
C31 C30 C35 116.8(3) . . ?
C35 C30 Si1 121.0(2) . . ?
N1 C21 H21 118.3 . . ?
N1 C21 C20 123.5(3) . . ?
C20 C21 H21 118.3 . . ?
C41 C36 Si1 118.6(2) . . ?
C37 C36 Si1 123.0(3) . . ?
C37 C36 C41 117.1(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C14 C22 C23 112.4(3) . . ?
C14 C22 C24 108.2(3) . . ?
C14 C22 C25 109.5(3) . . ?
C23 C22 C24 107.9(3) . . ?
C23 C22 C25 108.3(3) . . ?
C25 C22 C24 110.5(3) . . ?
V1 C1 Si2 164.7(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C10 C5 S1 123.2(2) . . ?
C6 C5 S1 119.3(3) . . ?
C6 C5 C10 117.5(3) . . ?
C36 C41 H41 119.3 . . ?
C40 C41 C36 121.5(3) . . ?
C40 C41 H41 119.3 . . ?
C27 C26 C19 108.1(3) . . ?
C27 C26 C29 110.0(3) . . ?
C28 C26 C19 112.6(3) . . ?
C28 C26 C27 109.5(3) . . ?
C28 C26 C29 108.4(3) . . ?
C29 C26 C19 108.2(3) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.3 . . ?
O2 C10 C5 115.3(3) . . ?
C9 C10 O2 123.3(3) . . ?
C9 C10 C5 121.4(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(3) . . ?
C32 C31 H31 119.3 . . ?
C42 C47 H47 119.0 . . ?
C46 C47 C42 122.0(3) . . ?
C46 C47 H47 119.0 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.3(3) . . ?
C44 C45 H45 120.3 . . ?
C30 C35 H35 119.0 . . ?
C34 C35 C30 122.0(3) . . ?
C34 C35 H35 119.0 . . ?
N2 C12 C13 123.8(3) . . ?
N2 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 H46 120.0 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(3) . . ?
C45 C44 H44 119.8 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.6(3) . . ?
C38 C37 H37 119.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.3(4) . . ?
C8 C9 H9 120.4 . . ?
C40 C39 H39 120.3 . . ?
C40 C39 C38 119.3(4) . . ?
C38 C39 H39 120.3 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.1 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

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 S1 C5 C10 11.7(3) . . . . ?
V1 S1 C5 C6 -168.4(2) . . . . ?
V1 N1 C17 C16 -9.8(3) . . . . ?
V1 N1 C17 C18 170.3(2) . . . . ?
V1 N1 C21 C20 -171.4(2) . . . . ?
V1 N2 C16 C17 -4.1(3) . . . . ?
V1 N2 C16 C15 174.8(2) . . . . ?
V1 N2 C12 C13 -175.1(3) . . . . ?
S1 V1 O1 Si1 70.4(3) . . . . ?
S1 V1 C1 Si2 7.1(7) . . . . ?
S1 C5 C10 O2 1.9(4) . . . . ?
S1 C5 C10 C9 -178.7(3) . . . . ?
S1 C5 C6 C7 178.6(3) . . . . ?
Si1 C42 C43 C44 -176.8(3) . . . . ?
Si1 C42 C47 C46 176.8(3) . . . . ?
Si1 C30 C31 C32 177.0(3) . . . . ?
Si1 C30 C35 C34 -176.7(3) . . . . ?
Si1 C36 C41 C40 -166.9(3) . . . . ?
Si1 C36 C37 C38 165.9(3) . . . . ?
O1 V1 C1 Si2 110.1(7) . . . . ?
O1 Si1 C42 C43 -58.7(3) . . . . ?
O1 Si1 C42 C47 124.9(3) . . . . ?
O1 Si1 C30 C31 -7.8(3) . . . . ?
O1 Si1 C30 C35 168.1(3) . . . . ?
O1 Si1 C36 C41 -40.1(3) . . . . ?
O1 Si1 C36 C37 153.4(3) . . . . ?
O2 C10 C9 C8 179.3(3) . . . . ?
N1 V1 O1 Si1 -161.0(2) . . . . ?
N1 V1 C1 Si2 -86.5(7) . . . . ?
N1 C17 C18 C19 2.0(5) . . . . ?
N1 C21 C20 C19 1.3(5) . . . . ?
N2 V1 O1 Si1 -127.7(3) . . . . ?
N2 V1 C1 Si2 -159.3(7) . . . . ?
N2 C16 C17 N1 9.0(4) . . . . ?
N2 C16 C17 C18 -171.2(3) . . . . ?
N2 C16 C15 C14 0.3(5) . . . . ?
C16 N2 C12 C13 0.8(5) . . . . ?
C16 C17 C18 C19 -177.8(3) . . . . ?
C16 C15 C14 C22 -179.7(3) . . . . ?
C16 C15 C14 C13 1.0(4) . . . . ?
C17 N1 C21 C20 -0.5(5) . . . . ?
C17 C16 C15 C14 179.2(3) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C17 C18 C19 C26 178.7(3) . . . . ?
C15 C16 C17 N1 -170.0(3) . . . . ?
C15 C16 C17 C18 9.9(5) . . . . ?
C15 C14 C22 C23 171.5(3) . . . . ?
C15 C14 C22 C24 -69.4(4) . . . . ?
C15 C14 C22 C25 51.0(4) . . . . ?
C15 C14 C13 C12 -1.5(5) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C18 C19 C26 C27 -120.5(3) . . . . ?
C18 C19 C26 C28 0.6(5) . . . . ?
C18 C19 C26 C29 120.4(3) . . . . ?
C14 C13 C12 N2 0.6(5) . . . . ?
C42 Si1 O1 V1 -37.8(3) . . . . ?
C42 Si1 C30 C31 -130.8(3) . . . . ?
C42 Si1 C30 C35 45.1(3) . . . . ?
C42 Si1 C36 C41 85.0(3) . . . . ?
C42 Si1 C36 C37 -81.4(3) . . . . ?
C42 C43 C44 C45 -0.4(5) . . . . ?
C42 C47 C46 C45 0.3(5) . . . . ?
C30 Si1 O1 V1 -154.9(2) . . . . ?
C30 Si1 C42 C43 59.0(3) . . . . ?
C30 Si1 C42 C47 -117.5(3) . . . . ?
C30 Si1 C36 C41 -161.0(2) . . . . ?
C30 Si1 C36 C37 32.5(3) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C30 C35 C34 C33 -0.2(5) . . . . ?
C21 N1 C17 C16 178.7(3) . . . . ?
C21 N1 C17 C18 -1.1(4) . . . . ?
C36 Si1 O1 V1 81.1(3) . . . . ?
C36 Si1 C42 C43 177.6(3) . . . . ?
C36 Si1 C42 C47 1.1(3) . . . . ?
C36 Si1 C30 C31 116.5(3) . . . . ?
C36 Si1 C30 C35 -67.6(3) . . . . ?
C36 C41 C40 C39 0.4(5) . . . . ?
C36 C37 C38 C39 0.4(5) . . . . ?
C20 C19 C26 C27 59.3(4) . . . . ?
C20 C19 C26 C28 -179.5(3) . . . . ?
C20 C19 C26 C29 -59.8(4) . . . . ?
C22 C14 C13 C12 179.3(3) . . . . ?
C1 V1 O1 Si1 -23.3(3) . . . . ?
C13 C14 C22 C23 -9.2(4) . . . . ?
C13 C14 C22 C24 109.8(4) . . . . ?
C13 C14 C22 C25 -129.7(3) . . . . ?
C5 C10 C9 C8 0.0(6) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C41 C36 C37 C38 -0.7(5) . . . . ?
C41 C40 C39 C38 -0.8(5) . . . . ?
C26 C19 C20 C21 179.8(3) . . . . ?
C43 C42 C47 C46 0.2(5) . . . . ?
C10 C5 C6 C7 -1.6(5) . . . . ?
C10 C9 C8 C7 -1.4(6) . . . . ?
C31 C30 C35 C34 -0.6(5) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C47 C42 C43 C44 -0.1(5) . . . . ?
C35 C30 C31 C32 0.9(5) . . . . ?
C12 N2 C16 C17 179.8(3) . . . . ?
C12 N2 C16 C15 -1.3(4) . . . . ?
C46 C45 C44 C43 0.8(5) . . . . ?
C44 C45 C46 C47 -0.8(5) . . . . ?
C40 C39 C38 C37 0.4(6) . . . . ?
C6 C5 C10 O2 -177.9(3) . . . . ?
C6 C5 C10 C9 1.5(5) . . . . ?
C6 C7 C8 C9 1.3(6) . . . . ?
C32 C33 C34 C35 0.8(6) . . . . ?
C37 C36 C41 C40 0.3(5) . . . . ?
C11 O2 C10 C5 179.6(3) . . . . ?
C11 O2 C10 C9 0.2(5) . . . . ?
C4 Si2 C1 V1 -46.0(8) . . . . ?
C3 Si2 C1 V1 -166.1(7) . . . . ?
C2 Si2 C1 V1 73.7(8) . . . . ?

_olex2_submission_original_sample_id SH_SPhOMe
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether at --35?'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_sh-alkylidyne-4
_database_code_depnum_ccdc_archive 'CCDC 2499223'
loop_
_audit_author_name
_audit_author_address
'Vasilisa Krivovicheva'
;Florida International University
United States of America
;
_audit_update_record             
;
2025-10-30 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_audit_creation_date             2025-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H55 N2 O3 Si2 V'
_chemical_formula_sum            'C47 H55 N2 O3 Si2 V'
_chemical_formula_weight         803.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C47 H55 N2 O3 Si2 V'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   21.1091(10)
_cell_length_b                   10.5060(2)
_cell_length_c                   36.0901(17)
_cell_angle_alpha                90
_cell_angle_beta                 142.997(10)
_cell_angle_gamma                90
_cell_volume                     4817.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16820
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2310
_cell_measurement_theta_min      3.4640
_cell_oxdiff_angle_alpha         90.0277(13)
_cell_oxdiff_angle_beta          143.001(3)
_cell_oxdiff_angle_gamma         89.9847(14)
_cell_oxdiff_length_a            21.1168(5)
_cell_oxdiff_length_b            10.50334(14)
_cell_oxdiff_length_c            36.0897(7)
_cell_oxdiff_measurement_reflns_used 16834
_cell_oxdiff_volume              4817.17(15)
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    2.488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.120a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            45063
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        65.994
_diffrn_reflns_theta_max         65.994
_diffrn_reflns_theta_min         3.479
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  22.00   0.50   10.92    --  -50.46  94.00  29.00  202
  2  ω    -13.00  79.00   0.50   10.92    --   50.46 -94.00 -81.00  184
  3  ω   -161.00 -83.00   0.50   43.69    --  -90.00 -94.00 -81.00  156
  4  ω    -80.00 -18.00   0.50   43.69    --  -90.00  94.00  29.00  124
  5  ω     39.00 105.00   0.50   43.69    --  110.67 -94.00 -81.00  132
  6  ω    105.00 178.00   0.50   43.69    --  110.67  94.00  29.00  146
  7  ω   -122.00 -41.00   0.50   10.92    --  -50.46 -45.00 -82.98  162
  8  ω   -122.00 -94.00   0.50   10.92    --  -50.46-125.00  90.00   56
  9  ω   -122.00 -41.00   0.50   10.92    --  -50.46 -46.00-117.90  162
 10  ω   -122.00 -94.00   0.50   10.92    --  -50.46-125.00   0.00   56
 11  ω    -22.00  26.00   0.50   10.92    --   50.46 -19.00-120.00   96
 12  ω   -161.00-103.00   0.50   43.69    --  -90.00 -57.00 -60.00  116
 13  ω   -161.00-100.00   0.50   43.69    --  -90.00 -51.00 -43.66  122
 14  ω    -60.00 -35.00   0.50   43.69    --  -90.00  57.00  30.00   50
 15  ω   -137.00-112.00   0.50   43.69    --  -90.00 -77.00-180.00   50
 16  ω   -120.00 -95.00   0.50   43.69    --  -90.00 -51.00 -43.66   50
 17  ω   -161.00-106.00   0.50   43.69    --  -90.00 -57.00  30.00  110
 18  ω   -118.00 -92.00   0.50   43.69    --  -90.00 -48.00 -55.82   52
 19  ω   -161.00-135.00   0.50   43.69    --  -90.00 -48.00 -55.82   52
 20  ω     39.00  64.00   0.50   43.69    --  110.67 -57.00  60.00   50
 21  ω     41.00  66.00   0.50   43.69    --  110.67 -57.00 -60.00   50
 22  ω     39.00  66.00   0.50   43.69    --  110.67 -57.00 120.00   54
 23  ω     52.00  95.00   0.50   43.69    --  110.67 -77.00 -30.00   86
 24  ω     40.00  66.00   0.50   43.69    --  110.67 -57.00 -90.00   52
 25  ω     39.00  65.00   0.50   43.69    --  110.67 -57.00 -30.00   52
 26  ω    110.00 172.00   0.50   43.69    --  110.67  77.00 150.00  124
 27  ω     41.00 101.00   0.50   43.69    --  110.67 -99.00-180.00  120
;
_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      0.0383055000
_diffrn_orient_matrix_UB_12      0.1226159000
_diffrn_orient_matrix_UB_13      0.0370743000
_diffrn_orient_matrix_UB_21      -0.0247740000
_diffrn_orient_matrix_UB_22      -0.0589599000
_diffrn_orient_matrix_UB_23      0.0265158000
_diffrn_orient_matrix_UB_31      0.1123161000
_diffrn_orient_matrix_UB_32      -0.0547918000
_diffrn_orient_matrix_UB_33      0.0543487000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name SH-alkylidyne-4.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6723
_reflns_number_total             8382
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.120a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.122a 64-bit (release 14-09-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.120a (Rigaku OD, 2025)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.048
_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)+(0.0563P)²+1.2308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(Si2)
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C13(H13), C11(H11), C6(H6), C37(H37), C5(H5), C41(H41),
 C28(H28), C31(H31), C25(H25), C43(H43), C35(H35), C33(H33), C47(H47), C32(H32),
  C34(H34), C40(H40), C26(H26), C27(H27), C38(H38), C39(H39), C44(H44),
 C45(H45), C46(H46)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C22(H22A,H22B,H22C), C2(H2A,H2B,H2C), C21(H21A,H21B,H21C),
 C29(H29A,H29B,H29C), C4(H4A,H4B,H4C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C),
  C17(H17A,H17B,H17C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.47991(2) 0.67415(4) 0.41337(2) 0.03839(11) Uani 1 1 d . . . . .
Si1 Si 0.32127(4) 0.77361(6) 0.26714(2) 0.04140(14) Uani 1 1 d . . . . .
Si2 Si 0.59906(4) 0.41310(6) 0.42678(2) 0.04466(15) Uani 1 1 d . . . . .
O2 O 0.37689(10) 0.63195(14) 0.40189(6) 0.0420(3) Uani 1 1 d . . . . .
O1 O 0.39700(10) 0.74322(15) 0.33663(6) 0.0473(4) Uani 1 1 d . . . . .
O3 O 0.43994(12) 0.87188(15) 0.42544(7) 0.0534(4) Uani 1 1 d . . . . .
N2 N 0.59543(12) 0.68268(16) 0.51178(7) 0.0395(4) Uani 1 1 d . . . . .
N1 N 0.61698(12) 0.76743(18) 0.45548(7) 0.0432(4) Uani 1 1 d . . . . .
C9 C 0.70518(14) 0.7764(2) 0.51737(8) 0.0389(4) Uani 1 1 d . . . . .
C10 C 0.69222(14) 0.7295(2) 0.54951(8) 0.0387(4) Uani 1 1 d . . . . .
C23 C 0.33214(15) 0.7196(2) 0.40283(8) 0.0419(5) Uani 1 1 d . . . . .
C8 C 0.79776(15) 0.8271(2) 0.54662(8) 0.0410(5) Uani 1 1 d . . . . .
H8 H 0.858844 0.829144 0.590323 0.049 Uiso 1 1 calc R U . . .
C7 C 0.80265(15) 0.8747(2) 0.51320(9) 0.0433(5) Uani 1 1 d . . . . .
C36 C 0.28602(15) 0.6271(2) 0.22337(9) 0.0500(5) Uani 1 1 d . . . . .
C14 C 0.57682(17) 0.6435(2) 0.53787(9) 0.0432(5) Uani 1 1 d . . . . .
H14 H 0.509484 0.609269 0.512063 0.052 Uiso 1 1 calc R U . . .
C13 C 0.65049(17) 0.6503(2) 0.60019(9) 0.0465(5) Uani 1 1 d . . . . .
H13 H 0.632877 0.622188 0.616194 0.056 Uiso 1 1 calc R U . . .
C1 C 0.52022(15) 0.5298(2) 0.41591(9) 0.04466(15) Uani 1 1 d . . . . .
C24 C 0.36101(17) 0.8482(2) 0.41393(9) 0.0467(5) Uani 1 1 d . . . . .
C12 C 0.75048(16) 0.6983(2) 0.63982(9) 0.0461(5) Uani 1 1 d . . . . .
C30 C 0.19500(15) 0.8442(2) 0.22559(9) 0.0440(5) Uani 1 1 d . . . . .
C11 C 0.77009(16) 0.7373(2) 0.61269(9) 0.0439(5) Uani 1 1 d . . . . .
H11 H 0.837544 0.769477 0.637784 0.053 Uiso 1 1 calc R U . . .
C42 C 0.38740(15) 0.8887(2) 0.26587(9) 0.0475(5) Uani 1 1 d . . . . .
C19 C 0.90095(16) 0.9351(2) 0.54267(9) 0.0509(5) Uani 1 1 d . . . . .
C6 C 0.71063(16) 0.8655(3) 0.44940(9) 0.0549(6) Uani 1 1 d . . . . .
H6 H 0.709336 0.896999 0.424123 0.066 Uiso 1 1 calc R U . . .
C37 C 0.24313(17) 0.6357(3) 0.16772(10) 0.0597(6) Uani 1 1 d . . . . .
H37 H 0.235517 0.716802 0.152811 0.072 Uiso 1 1 calc R U . . .
C5 C 0.62211(16) 0.8114(2) 0.42284(9) 0.0549(6) Uani 1 1 d . . . . .
H5 H 0.561276 0.804593 0.379245 0.066 Uiso 1 1 calc R U . . .
C41 C 0.29618(17) 0.5065(3) 0.24342(11) 0.0597(6) Uani 1 1 d . . . . .
H41 H 0.325749 0.497315 0.281258 0.072 Uiso 1 1 calc R U . . .
C28 C 0.25571(17) 0.6859(2) 0.39300(9) 0.0501(5) Uani 1 1 d . . . . .
H28 H 0.235603 0.599262 0.386215 0.060 Uiso 1 1 calc R U . . .
C31 C 0.16489(17) 0.8244(2) 0.24812(10) 0.0527(6) Uani 1 1 d . . . . .
H31 H 0.210809 0.779859 0.285793 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3139(2) 0.9402(3) 0.41343(11) 0.0626(6) Uani 1 1 d . . . . .
H25 H 0.333504 1.027068 0.420178 0.075 Uiso 1 1 calc R U . . .
C43 C 0.45304(17) 0.8448(3) 0.26812(10) 0.0602(7) Uani 1 1 d . . . . .
H43 H 0.454722 0.756350 0.263423 0.072 Uiso 1 1 calc R U . . .
C35 C 0.12499(17) 0.9104(3) 0.17043(10) 0.0594(6) Uani 1 1 d . . . . .
H35 H 0.143208 0.926264 0.153826 0.071 Uiso 1 1 calc R U . . .
C33 C 0.00155(18) 0.9324(3) 0.16232(12) 0.0665(7) Uani 1 1 d . . . . .
H33 H -0.064149 0.961814 0.140844 0.080 Uiso 1 1 calc R U . . .
C3 C 0.74131(17) 0.4466(3) 0.50216(11) 0.0596(6) Uani 1 1 d . . . . .
H3A H 0.759793 0.529788 0.500345 0.089 Uiso 1 1 calc R U . . .
H3B H 0.784474 0.380472 0.510679 0.089 Uiso 1 1 calc R U . . .
H3C H 0.754251 0.447240 0.534972 0.089 Uiso 1 1 calc R U . . .
C22 C 0.99347(17) 0.9333(3) 0.61300(10) 0.0665(7) Uani 1 1 d . . . . .
H22A H 1.010950 0.845083 0.627443 0.100 Uiso 1 1 calc R U . . .
H22B H 0.974131 0.979568 0.626543 0.100 Uiso 1 1 calc R U . . .
H22C H 1.054622 0.974254 0.630067 0.100 Uiso 1 1 calc R U . . .
C47 C 0.3858(2) 1.0189(3) 0.27166(12) 0.0678(7) Uani 1 1 d . . . . .
H47 H 0.340627 1.051469 0.269249 0.081 Uiso 1 1 calc R U . . .
C32 C 0.06942(19) 0.8683(3) 0.21675(12) 0.0649(7) Uani 1 1 d . . . . .
H32 H 0.050794 0.853833 0.233193 0.078 Uiso 1 1 calc R U . . .
C34 C 0.02909(19) 0.9539(3) 0.13902(11) 0.0694(7) Uani 1 1 d . . . . .
H34 H -0.017540 0.998552 0.101295 0.083 Uiso 1 1 calc R U . . .
C15 C 0.83481(19) 0.7044(3) 0.70932(10) 0.0617(7) Uani 1 1 d . . . . .
C40 C 0.2637(2) 0.3988(3) 0.20893(13) 0.0711(7) Uani 1 1 d . . . . .
H40 H 0.270869 0.317165 0.223332 0.085 Uiso 1 1 calc R U . . .
C2 C 0.5760(2) 0.4323(3) 0.36509(12) 0.0700(7) Uani 1 1 d . . . . .
H2A H 0.500960 0.421026 0.324676 0.105 Uiso 1 1 calc R U . . .
H2B H 0.616840 0.368348 0.370612 0.105 Uiso 1 1 calc R U . . .
H2C H 0.598112 0.517644 0.367692 0.105 Uiso 1 1 calc R U . . .
C21 C 0.93279(19) 0.8595(3) 0.52283(11) 0.0706(8) Uani 1 1 d . . . . .
H21A H 0.994473 0.899339 0.540185 0.106 Uiso 1 1 calc R U . . .
H21B H 0.874280 0.859113 0.477802 0.106 Uiso 1 1 calc R U . . .
H21C H 0.949922 0.771771 0.537849 0.106 Uiso 1 1 calc R U . . .
C26 C 0.2370(2) 0.9039(3) 0.40289(12) 0.0705(7) Uani 1 1 d . . . . .
H26 H 0.204006 0.966392 0.402510 0.085 Uiso 1 1 calc R U . . .
C29 C 0.4517(2) 0.9982(2) 0.41686(13) 0.0709(7) Uani 1 1 d . . . . .
H29A H 0.502715 0.997964 0.420321 0.106 Uiso 1 1 calc R U . . .
H29B H 0.476813 1.054302 0.448399 0.106 Uiso 1 1 calc R U . . .
H29C H 0.383617 1.028982 0.375960 0.106 Uiso 1 1 calc R U . . .
C27 C 0.20864(19) 0.7786(3) 0.39306(11) 0.0631(7) Uani 1 1 d . . . . .
H27 H 0.156481 0.754834 0.386241 0.076 Uiso 1 1 calc R U . . .
C38 C 0.2114(2) 0.5268(4) 0.13387(12) 0.0749(9) Uani 1 1 d . . . . .
H38 H 0.182480 0.534234 0.096187 0.090 Uiso 1 1 calc R U . . .
C4 C 0.5689(2) 0.2470(2) 0.42749(12) 0.0641(6) Uani 1 1 d . . . . .
H4A H 0.587597 0.236322 0.462373 0.096 Uiso 1 1 calc R U . . .
H4B H 0.609744 0.187139 0.431480 0.096 Uiso 1 1 calc R U . . .
H4C H 0.493642 0.230278 0.389003 0.096 Uiso 1 1 calc R U . . .
C39 C 0.2216(2) 0.4091(4) 0.15454(14) 0.0785(9) Uani 1 1 d . . . . .
H39 H 0.199631 0.335177 0.131250 0.094 Uiso 1 1 calc R U . . .
C44 C 0.5156(2) 0.9272(4) 0.27704(11) 0.0788(9) Uani 1 1 d . . . . .
H44 H 0.560113 0.895224 0.278853 0.095 Uiso 1 1 calc R U . . .
C20 C 0.8754(2) 1.0715(3) 0.51969(14) 0.0786(8) Uani 1 1 d . . . . .
H20A H 0.855944 1.120265 0.532719 0.118 Uiso 1 1 calc R U . . .
H20B H 0.816538 1.071596 0.474650 0.118 Uiso 1 1 calc R U . . .
H20C H 0.937206 1.110309 0.536920 0.118 Uiso 1 1 calc R U . . .
C45 C 0.5129(3) 1.0550(4) 0.28325(16) 0.0988(12) Uani 1 1 d . . . . .
H45 H 0.555659 1.111574 0.289231 0.119 Uiso 1 1 calc R U . . .
C46 C 0.4482(3) 1.1027(3) 0.28087(18) 0.0993(11) Uani 1 1 d . . . . .
H46 H 0.446828 1.191319 0.285488 0.119 Uiso 1 1 calc R U . . .
C18 C 0.7867(2) 0.7572(5) 0.72279(13) 0.1125(15) Uani 1 1 d . . . . .
H18A H 0.757472 0.842027 0.704475 0.169 Uiso 1 1 calc R U . . .
H18B H 0.841370 0.762953 0.767416 0.169 Uiso 1 1 calc R U . . .
H18C H 0.730568 0.700266 0.705083 0.169 Uiso 1 1 calc R U . . .
C17 C 0.9234(2) 0.7979(3) 0.74024(11) 0.0852(10) Uani 1 1 d . . . . .
H17A H 0.962889 0.764081 0.737550 0.128 Uiso 1 1 calc R U . . .
H17B H 0.970900 0.808773 0.783590 0.128 Uiso 1 1 calc R U . . .
H17C H 0.892711 0.880391 0.719246 0.128 Uiso 1 1 calc R U . . .
C16 C 0.8803(4) 0.5720(4) 0.73476(14) 0.1323(18) Uani 1 1 d . . . . .
H16A H 0.825758 0.514259 0.718621 0.199 Uiso 1 1 calc R U . . .
H16B H 0.939180 0.574253 0.779790 0.199 Uiso 1 1 calc R U . . .
H16C H 0.905287 0.541642 0.722319 0.199 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 O2 1.9127(13) . ?
V1 O1 1.8757(14) . ?
V1 O3 2.4092(16) . ?
V1 N2 2.1762(16) . ?
V1 N1 2.1489(17) . ?
V1 C1 1.705(2) . ?
Si1 O1 1.5949(14) . ?
Si1 C36 1.881(2) . ?
Si1 C30 1.876(2) . ?
Si1 C42 1.875(2) . ?
Si2 C1 1.840(2) . ?
Si2 C3 1.869(2) . ?
Si2 C2 1.872(2) . ?
Si2 C4 1.864(3) . ?
O2 C23 1.339(2) . ?
O3 C24 1.380(3) . ?
O3 C29 1.429(3) . ?
N2 C10 1.352(2) . ?
N2 C14 1.342(2) . ?
N1 C9 1.350(2) . ?
N1 C5 1.348(3) . ?
C9 C10 1.473(3) . ?
C9 C8 1.386(3) . ?
C10 C11 1.386(3) . ?
C23 C24 1.402(3) . ?
C23 C28 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.383(3) . ?
C7 C19 1.521(3) . ?
C7 C6 1.393(3) . ?
C36 C37 1.399(3) . ?
C36 C41 1.389(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.377(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(3) . ?
C24 C25 1.377(3) . ?
C12 C11 1.395(3) . ?
C12 C15 1.527(3) . ?
C30 C31 1.391(3) . ?
C30 C35 1.390(3) . ?
C11 H11 0.9500 . ?
C42 C43 1.400(3) . ?
C42 C47 1.388(4) . ?
C19 C22 1.529(3) . ?
C19 C21 1.538(3) . ?
C19 C20 1.522(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.368(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(4) . ?
C5 H5 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.392(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.393(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.367(4) . ?
C33 C34 1.370(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C46 1.387(4) . ?
C32 H32 0.9500 . ?
C34 H34 0.9500 . ?
C15 C18 1.538(4) . ?
C15 C17 1.541(4) . ?
C15 C16 1.514(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.367(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.370(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.369(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C39 H39 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.370(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.392(5) . ?
C46 H46 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
O2 V1 O3 74.77(6) . . ?
O2 V1 N2 87.78(6) . . ?
O2 V1 N1 156.15(6) . . ?
O1 V1 O2 102.19(6) . . ?
O1 V1 O3 83.39(6) . . ?
O1 V1 N2 154.43(7) . . ?
O1 V1 N1 90.55(6) . . ?
N2 V1 O3 76.54(6) . . ?
N1 V1 O3 86.96(6) . . ?
N1 V1 N2 72.90(6) . . ?
C1 V1 O2 103.75(8) . . ?
C1 V1 O1 105.11(8) . . ?
C1 V1 O3 171.46(8) . . ?
C1 V1 N2 95.06(8) . . ?
C1 V1 N1 92.03(8) . . ?
O1 Si1 C36 112.59(10) . . ?
O1 Si1 C30 109.64(8) . . ?
O1 Si1 C42 109.68(8) . . ?
C30 Si1 C36 107.19(9) . . ?
C42 Si1 C36 108.05(10) . . ?
C42 Si1 C30 109.63(10) . . ?
C1 Si2 C3 108.24(11) . . ?
C1 Si2 C2 110.04(11) . . ?
C1 Si2 C4 111.49(11) . . ?
C3 Si2 C2 107.48(12) . . ?
C4 Si2 C3 109.00(12) . . ?
C4 Si2 C2 110.47(13) . . ?
C23 O2 V1 122.56(13) . . ?
Si1 O1 V1 168.78(11) . . ?
C24 O3 V1 107.64(12) . . ?
C24 O3 C29 118.62(19) . . ?
C29 O3 V1 127.97(15) . . ?
C10 N2 V1 118.76(12) . . ?
C14 N2 V1 123.93(13) . . ?
C14 N2 C10 117.31(16) . . ?
C9 N1 V1 120.07(13) . . ?
C5 N1 V1 122.74(13) . . ?
C5 N1 C9 117.05(17) . . ?
N1 C9 C10 113.66(17) . . ?
N1 C9 C8 121.98(17) . . ?
C8 C9 C10 124.36(17) . . ?
N2 C10 C9 114.24(16) . . ?
N2 C10 C11 122.09(18) . . ?
C11 C10 C9 123.61(18) . . ?
O2 C23 C24 121.02(19) . . ?
O2 C23 C28 121.0(2) . . ?
C28 C23 C24 118.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.08(17) . . ?
C7 C8 H8 119.5 . . ?
C8 C7 C19 123.44(17) . . ?
C8 C7 C6 116.08(18) . . ?
C6 C7 C19 120.48(18) . . ?
C37 C36 Si1 121.4(2) . . ?
C41 C36 Si1 121.08(17) . . ?
C41 C36 C37 117.4(2) . . ?
N2 C14 H14 118.4 . . ?
N2 C14 C13 123.3(2) . . ?
C13 C14 H14 118.4 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.39(19) . . ?
C12 C13 H13 119.8 . . ?
V1 C1 Si2 158.72(13) . . ?
O3 C24 C23 113.86(18) . . ?
C25 C24 O3 124.3(2) . . ?
C25 C24 C23 121.9(2) . . ?
C13 C12 C11 116.23(18) . . ?
C13 C12 C15 121.72(19) . . ?
C11 C12 C15 122.0(2) . . ?
C31 C30 Si1 119.64(16) . . ?
C35 C30 Si1 123.33(16) . . ?
C35 C30 C31 116.9(2) . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C43 C42 Si1 120.5(2) . . ?
C47 C42 Si1 121.58(17) . . ?
C47 C42 C43 117.2(2) . . ?
C7 C19 C22 112.11(18) . . ?
C7 C19 C21 108.6(2) . . ?
C7 C19 C20 108.62(19) . . ?
C22 C19 C21 108.2(2) . . ?
C20 C19 C22 110.0(2) . . ?
C20 C19 C21 109.2(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.54(19) . . ?
C5 C6 H6 119.7 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
N1 C5 C6 123.23(19) . . ?
N1 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C36 C41 H41 119.5 . . ?
C36 C41 C40 121.0(2) . . ?
C40 C41 H41 119.5 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.3(2) . . ?
C27 C28 H28 119.9 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(2) . . ?
C32 C31 H31 119.4 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 118.9(3) . . ?
C26 C25 H25 120.5 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.2 . . ?
C30 C35 H35 119.2 . . ?
C34 C35 C30 121.6(2) . . ?
C34 C35 H35 119.2 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(2) . . ?
C34 C33 H33 120.3 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C42 C47 H47 119.0 . . ?
C46 C47 C42 122.0(3) . . ?
C46 C47 H47 119.0 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.7 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 119.9 . . ?
C12 C15 C18 109.7(2) . . ?
C12 C15 C17 111.4(2) . . ?
C18 C15 C17 105.5(3) . . ?
C16 C15 C12 107.5(2) . . ?
C16 C15 C18 113.5(3) . . ?
C16 C15 C17 109.4(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40 119.7 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.7 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.8 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 118.9(3) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 . . ?
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 . . ?

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 O2 C23 C24 -1.6(2) . . . . ?
V1 O2 C23 C28 178.62(14) . . . . ?
V1 O3 C24 C23 3.77(19) . . . . ?
V1 O3 C24 C25 -176.60(18) . . . . ?
V1 N2 C10 C9 3.2(2) . . . . ?
V1 N2 C10 C11 -179.63(16) . . . . ?
V1 N2 C14 C13 -179.50(16) . . . . ?
V1 N1 C9 C10 -5.8(2) . . . . ?
V1 N1 C9 C8 175.03(16) . . . . ?
V1 N1 C5 C6 -176.8(2) . . . . ?
Si1 C36 C37 C38 -176.06(17) . . . . ?
Si1 C36 C41 C40 175.80(18) . . . . ?
Si1 C30 C31 C32 -176.0(2) . . . . ?
Si1 C30 C35 C34 175.6(2) . . . . ?
Si1 C42 C43 C44 -169.62(18) . . . . ?
Si1 C42 C47 C46 169.3(2) . . . . ?
O2 V1 O1 Si1 -77.9(5) . . . . ?
O2 V1 C1 Si2 -171.6(3) . . . . ?
O2 C23 C24 O3 -2.1(3) . . . . ?
O2 C23 C24 C25 178.22(19) . . . . ?
O2 C23 C28 C27 -178.87(18) . . . . ?
O1 V1 C1 Si2 81.5(3) . . . . ?
O1 Si1 C36 C37 -163.88(16) . . . . ?
O1 Si1 C36 C41 19.8(2) . . . . ?
O1 Si1 C30 C31 -21.2(2) . . . . ?
O1 Si1 C30 C35 162.8(2) . . . . ?
O1 Si1 C42 C43 87.81(18) . . . . ?
O1 Si1 C42 C47 -82.7(2) . . . . ?
O3 V1 O1 Si1 -150.7(5) . . . . ?
O3 C24 C25 C26 -178.2(2) . . . . ?
N2 V1 O1 Si1 171.0(4) . . . . ?
N2 V1 C1 Si2 -82.6(3) . . . . ?
N2 C10 C11 C12 -1.0(3) . . . . ?
N2 C14 C13 C12 -0.8(3) . . . . ?
N1 V1 O1 Si1 122.4(5) . . . . ?
N1 V1 C1 Si2 -9.6(3) . . . . ?
N1 C9 C10 N2 1.6(3) . . . . ?
N1 C9 C10 C11 -175.6(2) . . . . ?
N1 C9 C8 C7 2.1(3) . . . . ?
C9 N1 C5 C6 -1.1(4) . . . . ?
C9 C10 C11 C12 176.0(2) . . . . ?
C9 C8 C7 C19 178.1(2) . . . . ?
C9 C8 C7 C6 -1.5(3) . . . . ?
C10 N2 C14 C13 0.8(3) . . . . ?
C10 C9 C8 C7 -177.0(2) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
C23 C28 C27 C26 -0.1(3) . . . . ?
C8 C9 C10 N2 -179.25(19) . . . . ?
C8 C9 C10 C11 3.6(3) . . . . ?
C8 C7 C19 C22 1.5(3) . . . . ?
C8 C7 C19 C21 121.1(2) . . . . ?
C8 C7 C19 C20 -120.3(2) . . . . ?
C8 C7 C6 C5 -0.3(4) . . . . ?
C7 C6 C5 N1 1.7(4) . . . . ?
C36 Si1 O1 V1 -10.7(5) . . . . ?
C36 Si1 C30 C31 101.36(19) . . . . ?
C36 Si1 C30 C35 -74.7(2) . . . . ?
C36 Si1 C42 C43 -35.26(19) . . . . ?
C36 Si1 C42 C47 154.20(18) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C36 C41 C40 C39 0.5(4) . . . . ?
C14 N2 C10 C9 -177.14(18) . . . . ?
C14 N2 C10 C11 0.1(3) . . . . ?
C14 C13 C12 C11 -0.2(3) . . . . ?
C14 C13 C12 C15 -178.6(2) . . . . ?
C13 C12 C11 C10 1.0(3) . . . . ?
C13 C12 C15 C18 -45.2(4) . . . . ?
C13 C12 C15 C17 -161.6(2) . . . . ?
C13 C12 C15 C16 78.6(3) . . . . ?
C1 V1 O1 Si1 30.1(5) . . . . ?
C24 C23 C28 C27 1.3(3) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C30 Si1 O1 V1 108.5(5) . . . . ?
C30 Si1 C36 C37 75.47(19) . . . . ?
C30 Si1 C36 C41 -100.88(18) . . . . ?
C30 Si1 C42 C43 -151.76(16) . . . . ?
C30 Si1 C42 C47 37.7(2) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C30 C35 C34 C33 0.3(4) . . . . ?
C11 C12 C15 C18 136.5(3) . . . . ?
C11 C12 C15 C17 20.1(3) . . . . ?
C11 C12 C15 C16 -99.7(3) . . . . ?
C42 Si1 O1 V1 -131.1(5) . . . . ?
C42 Si1 C36 C37 -42.60(19) . . . . ?
C42 Si1 C36 C41 141.04(17) . . . . ?
C42 Si1 C30 C31 -141.60(18) . . . . ?
C42 Si1 C30 C35 42.4(2) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C42 C47 C46 C45 1.2(5) . . . . ?
C19 C7 C6 C5 -179.9(2) . . . . ?
C6 C7 C19 C22 -178.9(2) . . . . ?
C6 C7 C19 C21 -59.3(3) . . . . ?
C6 C7 C19 C20 59.3(3) . . . . ?
C37 C36 C41 C40 -0.7(3) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C5 N1 C9 C10 178.4(2) . . . . ?
C5 N1 C9 C8 -0.7(3) . . . . ?
C41 C36 C37 C38 0.4(3) . . . . ?
C41 C40 C39 C38 0.0(4) . . . . ?
C28 C23 C24 O3 177.68(17) . . . . ?
C28 C23 C24 C25 -2.0(3) . . . . ?
C31 C30 C35 C34 -0.5(4) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C43 C42 C47 C46 -1.6(4) . . . . ?
C43 C44 C45 C46 0.2(5) . . . . ?
C35 C30 C31 C32 0.3(4) . . . . ?
C3 Si2 C1 V1 48.5(4) . . . . ?
C47 C42 C43 C44 1.3(3) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C34 C33 C32 C31 -0.4(4) . . . . ?
C15 C12 C11 C10 179.4(2) . . . . ?
C2 Si2 C1 V1 -68.7(4) . . . . ?
C29 O3 C24 C23 159.1(2) . . . . ?
C29 O3 C24 C25 -21.2(3) . . . . ?
C4 Si2 C1 V1 168.4(3) . . . . ?
C44 C45 C46 C47 -0.5(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 351.0 44.6 ?
2 0.000 0.500 0.500 351.0 44.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.326
_oxdiff_exptl_absorpt_empirical_full_min 0.847
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether:pentane at --35?'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
