# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_SI_TMSCH2Cl_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2214132'
loop_
_audit_author_name
_audit_author_address
'V. S. Ajithkumar '
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_mo_SI_TMSCH2Cl_0m_a 
;
PROBLEM: Hirshfeld Test Diff for Si1 --Si2 . 10.5 s.u.
RESPONSE: tHE Large differences for Hirshfeld Test could be due to the
substitutional disorder of trimethyl silyl.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H52 N2 Si5'
_chemical_formula_sum            'C25 H52 N2 Si5'
_chemical_formula_weight         521.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.9412(7)
_cell_length_b                   10.1371(4)
_cell_length_c                   18.4496(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.9940(10)
_cell_angle_gamma                90
_cell_volume                     3255.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9577
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      37.42

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.235
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            203335
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7850
_reflns_number_gt                7074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+2.0362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7850
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.69222(2) 0.31325(3) 0.47817(2) 0.01278(8) Uani 1 1 d . . . . .
Si2 Si 0.58749(2) 0.29494(4) 0.37975(2) 0.01623(9) Uani 1 1 d . . . . .
Si3 Si 0.58220(2) 0.06987(4) 0.35009(2) 0.01764(9) Uani 1 1 d . . . . .
Si4 Si 0.61737(2) 0.39219(4) 0.27578(2) 0.01976(9) Uani 1 1 d . . . . .
Si5 Si 0.73866(2) 0.17851(4) 0.65105(2) 0.01650(9) Uani 1 1 d . . . . .
N1 N 0.70357(6) 0.47765(11) 0.52215(6) 0.0147(2) Uani 1 1 d . . . . .
N2 N 0.79065(6) 0.37709(11) 0.48220(6) 0.0153(2) Uani 1 1 d . . . . .
C1 C 0.77421(7) 0.49146(13) 0.51115(7) 0.0137(2) Uani 1 1 d . . . . .
C2 C 0.82307(7) 0.61178(13) 0.52663(7) 0.0150(2) Uani 1 1 d . . . . .
C3 C 0.81600(8) 0.70884(14) 0.47195(8) 0.0195(3) Uani 1 1 d . . . . .
H3 H 0.7814 0.6967 0.4245 0.023 Uiso 1 1 calc R U . . .
C4 C 0.85956(9) 0.82346(14) 0.48680(9) 0.0227(3) Uani 1 1 d . . . . .
H4 H 0.8550 0.8894 0.4494 0.027 Uiso 1 1 calc R U . . .
C5 C 0.90969(8) 0.84176(14) 0.55610(9) 0.0223(3) Uani 1 1 d . . . . .
H5 H 0.9392 0.9204 0.5662 0.027 Uiso 1 1 calc R U . . .
C6 C 0.91692(8) 0.74509(15) 0.61091(8) 0.0214(3) Uani 1 1 d . . . . .
H6 H 0.9513 0.7578 0.6584 0.026 Uiso 1 1 calc R U . . .
C7 C 0.87387(8) 0.63001(14) 0.59622(8) 0.0184(3) Uani 1 1 d . . . . .
H7 H 0.8790 0.5638 0.6335 0.022 Uiso 1 1 calc R U . . .
C8 C 0.65005(8) 0.57357(14) 0.54373(8) 0.0175(3) Uani 1 1 d . . . . .
C9 C 0.59490(8) 0.49076(15) 0.57680(9) 0.0235(3) Uani 1 1 d . . . . .
H9A H 0.5550 0.5479 0.5878 0.035 Uiso 1 1 calc R U . . .
H9B H 0.6235 0.4485 0.6230 0.035 Uiso 1 1 calc R U . . .
H9C H 0.5710 0.4229 0.5408 0.035 Uiso 1 1 calc R U . . .
C10 C 0.60520(9) 0.64576(15) 0.47430(9) 0.0237(3) Uani 1 1 d . . . . .
H10A H 0.6407 0.6975 0.4528 0.036 Uiso 1 1 calc R U . . .
H10B H 0.5676 0.7048 0.4880 0.036 Uiso 1 1 calc R U . . .
H10C H 0.5785 0.5814 0.4375 0.036 Uiso 1 1 calc R U . . .
C11 C 0.69031(9) 0.67302(16) 0.60256(9) 0.0273(3) Uani 1 1 d . . . . .
H11A H 0.7205 0.7344 0.5801 0.041 Uiso 1 1 calc R U . . .
H11B H 0.7244 0.6261 0.6441 0.041 Uiso 1 1 calc R U . . .
H11C H 0.6518 0.7223 0.6212 0.041 Uiso 1 1 calc R U . . .
C12 C 0.86136(8) 0.33503(14) 0.46069(8) 0.0182(3) Uani 1 1 d . . . . .
C13 C 0.87539(10) 0.41821(18) 0.39632(10) 0.0314(4) Uani 1 1 d . . . . .
H13A H 0.9189 0.3818 0.3794 0.047 Uiso 1 1 calc R U . . .
H13B H 0.8869 0.5092 0.4133 0.047 Uiso 1 1 calc R U . . .
H13C H 0.8294 0.4170 0.3549 0.047 Uiso 1 1 calc R U . . .
C14 C 0.93107(9) 0.3408(2) 0.52686(10) 0.0368(4) Uani 1 1 d . . . . .
H14A H 0.9753 0.3007 0.5129 0.055 Uiso 1 1 calc R U . . .
H14B H 0.9200 0.2924 0.5691 0.055 Uiso 1 1 calc R U . . .
H14C H 0.9427 0.4330 0.5412 0.055 Uiso 1 1 calc R U . . .
C15 C 0.84724(10) 0.19264(16) 0.43415(12) 0.0339(4) Uani 1 1 d . . . . .
H15A H 0.8000 0.1879 0.3942 0.051 Uiso 1 1 calc R U . . .
H15B H 0.8420 0.1368 0.4760 0.051 Uiso 1 1 calc R U . . .
H15C H 0.8907 0.1617 0.4152 0.051 Uiso 1 1 calc R U . . .
C16 C 0.67291(9) -0.02417(16) 0.35120(10) 0.0294(3) Uani 1 1 d . . . . .
H16A H 0.6601 -0.1155 0.3357 0.044 Uiso 1 1 calc R U . . .
H16B H 0.7063 -0.0232 0.4018 0.044 Uiso 1 1 calc R U . . .
H16C H 0.6996 0.0173 0.3166 0.044 Uiso 1 1 calc R U . . .
C17 C 0.53219(10) -0.02252(17) 0.41313(10) 0.0310(3) Uani 1 1 d . . . . .
H17A H 0.4836 0.0215 0.4134 0.046 Uiso 1 1 calc R U . . .
H17B H 0.5651 -0.0241 0.4640 0.046 Uiso 1 1 calc R U . . .
H17C H 0.5218 -0.1131 0.3949 0.046 Uiso 1 1 calc R U . . .
C18 C 0.51863(9) 0.04781(16) 0.25330(9) 0.0268(3) Uani 1 1 d . . . . .
H18A H 0.5444 0.0840 0.2165 0.040 Uiso 1 1 calc R U . . .
H18B H 0.4700 0.0943 0.2496 0.040 Uiso 1 1 calc R U . . .
H18C H 0.5085 -0.0463 0.2435 0.040 Uiso 1 1 calc R U . . .
C19 C 0.52534(11) 0.4156(2) 0.20164(10) 0.0378(4) Uani 1 1 d . . . . .
H19A H 0.5371 0.4517 0.1564 0.057 Uiso 1 1 calc R U . . .
H19B H 0.4918 0.4769 0.2199 0.057 Uiso 1 1 calc R U . . .
H19C H 0.4993 0.3305 0.1901 0.057 Uiso 1 1 calc R U . . .
C20 C 0.66094(11) 0.56105(17) 0.29470(10) 0.0335(4) Uani 1 1 d . . . . .
H20A H 0.6694 0.5982 0.2483 0.050 Uiso 1 1 calc R U . . .
H20B H 0.7101 0.5546 0.3318 0.050 Uiso 1 1 calc R U . . .
H20C H 0.6260 0.6183 0.3138 0.050 Uiso 1 1 calc R U . . .
C21 C 0.68239(10) 0.29433(18) 0.22922(9) 0.0305(3) Uani 1 1 d . . . . .
H21A H 0.6580 0.2099 0.2116 0.046 Uiso 1 1 calc R U . . .
H21B H 0.7315 0.2780 0.2652 0.046 Uiso 1 1 calc R U . . .
H21C H 0.6915 0.3443 0.1867 0.046 Uiso 1 1 calc R U . . .
C22 C 0.69971(9) 0.17533(14) 0.54678(8) 0.0235(3) Uani 1 1 d . . . . .
H22A H 0.7295 0.1058 0.5287 0.028 Uiso 1 1 calc R U . . .
H22B H 0.6468 0.1404 0.5390 0.028 Uiso 1 1 calc R U . . .
C23 C 0.65666(9) 0.17838(17) 0.69775(9) 0.0271(3) Uani 1 1 d . . . . .
H23A H 0.6182 0.2434 0.6735 0.041 Uiso 1 1 calc R U . . .
H23B H 0.6757 0.2012 0.7506 0.041 Uiso 1 1 calc R U . . .
H23C H 0.6332 0.0905 0.6935 0.041 Uiso 1 1 calc R U . . .
C24 C 0.79627(10) 0.02507(17) 0.67855(9) 0.0285(3) Uani 1 1 d . . . . .
H24A H 0.7637 -0.0523 0.6626 0.043 Uiso 1 1 calc R U . . .
H24B H 0.8159 0.0231 0.7329 0.043 Uiso 1 1 calc R U . . .
H24C H 0.8394 0.0239 0.6546 0.043 Uiso 1 1 calc R U . . .
C25 C 0.80259(9) 0.32209(15) 0.68484(8) 0.0234(3) Uani 1 1 d . . . . .
H25A H 0.8441 0.3243 0.6588 0.035 Uiso 1 1 calc R U . . .
H25B H 0.8245 0.3135 0.7387 0.035 Uiso 1 1 calc R U . . .
H25C H 0.7727 0.4039 0.6748 0.035 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
Si1 N1 1.8432(12) . ?
Si1 N2 1.8653(12) . ?
Si1 C22 1.8688(15) . ?
Si1 Si2 2.2830(5) . ?
Si1 C1 2.3162(13) . ?
Si2 Si4 2.3316(5) . ?
Si2 Si3 2.3428(5) . ?
Si3 C17 1.8814(17) . ?
Si3 C16 1.8820(16) . ?
Si3 C18 1.8854(16) . ?
Si4 C20 1.8792(17) . ?
Si4 C19 1.8872(17) . ?
Si4 C21 1.8888(17) . ?
Si5 C25 1.8646(15) . ?
Si5 C24 1.8685(17) . ?
Si5 C23 1.8761(16) . ?
Si5 C22 1.8815(14) . ?
N1 C1 1.3386(16) . ?
N1 C8 1.4869(16) . ?
N2 C1 1.3388(17) . ?
N2 C12 1.4806(16) . ?
C1 C2 1.4887(18) . ?
C2 C3 1.3930(19) . ?
C2 C7 1.3954(18) . ?
C3 C4 1.390(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C10 1.525(2) . ?
C8 C11 1.5286(19) . ?
C8 C9 1.532(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.523(2) . ?
C12 C15 1.526(2) . ?
C12 C13 1.526(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
N1 Si1 N2 70.49(5) . . ?
N1 Si1 C22 113.33(6) . . ?
N2 Si1 C22 108.68(6) . . ?
N1 Si1 Si2 113.93(4) . . ?
N2 Si1 Si2 130.47(4) . . ?
C22 Si1 Si2 112.85(5) . . ?
N1 Si1 C1 35.28(5) . . ?
N2 Si1 C1 35.30(5) . . ?
C22 Si1 C1 117.94(6) . . ?
Si2 Si1 C1 128.36(4) . . ?
Si1 Si2 Si4 108.13(2) . . ?
Si1 Si2 Si3 104.123(19) . . ?
Si4 Si2 Si3 102.94(2) . . ?
C17 Si3 C16 106.36(8) . . ?
C17 Si3 C18 104.88(8) . . ?
C16 Si3 C18 105.88(7) . . ?
C17 Si3 Si2 109.80(6) . . ?
C16 Si3 Si2 120.31(5) . . ?
C18 Si3 Si2 108.53(5) . . ?
C20 Si4 C19 105.76(9) . . ?
C20 Si4 C21 106.73(8) . . ?
C19 Si4 C21 105.36(9) . . ?
C20 Si4 Si2 113.61(6) . . ?
C19 Si4 Si2 108.34(6) . . ?
C21 Si4 Si2 116.25(6) . . ?
C25 Si5 C24 107.69(7) . . ?
C25 Si5 C23 109.53(7) . . ?
C24 Si5 C23 108.57(8) . . ?
C25 Si5 C22 113.67(7) . . ?
C24 Si5 C22 107.92(7) . . ?
C23 Si5 C22 109.32(7) . . ?
C1 N1 C8 131.97(11) . . ?
C1 N1 Si1 92.04(8) . . ?
C8 N1 Si1 134.38(9) . . ?
C1 N2 C12 129.94(11) . . ?
C1 N2 Si1 91.07(8) . . ?
C12 N2 Si1 138.91(9) . . ?
N1 C1 N2 106.14(11) . . ?
N1 C1 C2 126.27(12) . . ?
N2 C1 C2 127.57(11) . . ?
N1 C1 Si1 52.68(6) . . ?
N2 C1 Si1 53.63(6) . . ?
C2 C1 Si1 175.17(9) . . ?
C3 C2 C7 119.84(12) . . ?
C3 C2 C1 119.57(12) . . ?
C7 C2 C1 120.56(12) . . ?
C4 C3 C2 119.95(13) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.14(14) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.11(13) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.99(13) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 119.97(13) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N1 C8 C10 109.43(11) . . ?
N1 C8 C11 113.36(11) . . ?
C10 C8 C11 110.04(12) . . ?
N1 C8 C9 105.62(11) . . ?
C10 C8 C9 109.70(12) . . ?
C11 C8 C9 108.57(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C14 111.40(12) . . ?
N2 C12 C15 105.79(11) . . ?
C14 C12 C15 109.51(14) . . ?
N2 C12 C13 111.27(12) . . ?
C14 C12 C13 110.16(14) . . ?
C15 C12 C13 108.59(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 Si5 128.89(8) . . ?
Si1 C22 H22A 105.1 . . ?
Si5 C22 H22A 105.1 . . ?
Si1 C22 H22B 105.1 . . ?
Si5 C22 H22B 105.1 . . ?
H22A C22 H22B 105.9 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si5 C25 H25C 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
N2 Si1 N1 C1 3.35(7) . . . . ?
C22 Si1 N1 C1 105.89(9) . . . . ?
Si2 Si1 N1 C1 -123.25(7) . . . . ?
N2 Si1 N1 C8 169.54(13) . . . . ?
C22 Si1 N1 C8 -87.91(14) . . . . ?
Si2 Si1 N1 C8 42.95(13) . . . . ?
C1 Si1 N1 C8 166.19(17) . . . . ?
N1 Si1 N2 C1 -3.34(7) . . . . ?
C22 Si1 N2 C1 -112.23(9) . . . . ?
Si2 Si1 N2 C1 101.93(8) . . . . ?
N1 Si1 N2 C12 -179.96(15) . . . . ?
C22 Si1 N2 C12 71.15(15) . . . . ?
Si2 Si1 N2 C12 -74.68(15) . . . . ?
C1 Si1 N2 C12 -176.61(18) . . . . ?
C8 N1 C1 N2 -171.31(12) . . . . ?
Si1 N1 C1 N2 -4.58(10) . . . . ?
C8 N1 C1 C2 7.4(2) . . . . ?
Si1 N1 C1 C2 174.11(11) . . . . ?
C8 N1 C1 Si1 -166.74(16) . . . . ?
C12 N2 C1 N1 -178.38(12) . . . . ?
Si1 N2 C1 N1 4.52(10) . . . . ?
C12 N2 C1 C2 3.0(2) . . . . ?
Si1 N2 C1 C2 -174.14(12) . . . . ?
C12 N2 C1 Si1 177.10(16) . . . . ?
N1 C1 C2 C3 -87.40(17) . . . . ?
N2 C1 C2 C3 91.01(17) . . . . ?
N1 C1 C2 C7 90.43(17) . . . . ?
N2 C1 C2 C7 -91.16(17) . . . . ?
C7 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C4 177.88(13) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C5 C6 C7 C2 -0.4(2) . . . . ?
C3 C2 C7 C6 0.3(2) . . . . ?
C1 C2 C7 C6 -177.48(12) . . . . ?
C1 N1 C8 C10 83.99(17) . . . . ?
Si1 N1 C8 C10 -77.30(15) . . . . ?
C1 N1 C8 C11 -39.2(2) . . . . ?
Si1 N1 C8 C11 159.46(11) . . . . ?
C1 N1 C8 C9 -157.99(13) . . . . ?
Si1 N1 C8 C9 40.72(16) . . . . ?
C1 N2 C12 C14 58.81(19) . . . . ?
Si1 N2 C12 C14 -125.61(15) . . . . ?
C1 N2 C12 C15 177.72(14) . . . . ?
Si1 N2 C12 C15 -6.7(2) . . . . ?
C1 N2 C12 C13 -64.53(18) . . . . ?
Si1 N2 C12 C13 111.05(15) . . . . ?
N1 Si1 C22 Si5 -15.61(14) . . . . ?
N2 Si1 C22 Si5 60.62(13) . . . . ?
Si2 Si1 C22 Si5 -147.00(9) . . . . ?
C1 Si1 C22 Si5 23.35(14) . . . . ?
C25 Si5 C22 Si1 -19.50(15) . . . . ?
C24 Si5 C22 Si1 -138.88(11) . . . . ?
C23 Si5 C22 Si1 103.21(12) . . . . ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_mo_DiSi_Sul_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2214134'
loop_
_audit_author_name
_audit_author_address
'V. S. Ajithkumar '
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H34 N2 S Si2'
_chemical_formula_sum            'C19 H34 N2 S Si2'
_chemical_formula_weight         378.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.526(5)
_cell_length_b                   8.6554(15)
_cell_length_c                   17.895(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.568(4)
_cell_angle_gamma                90
_cell_volume                     4558.6(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.08

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.251
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4741
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            109201
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.1790
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         28.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5716
_reflns_number_gt                4170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.6539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5716
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1937
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.65379(2) 0.11217(7) 0.59085(3) 0.0245(2) Uani 1 1 d . . . . .
Si1 Si 0.62317(2) 0.26410(8) 0.52094(4) 0.0203(2) Uani 1 1 d . . . . .
Si2 Si 0.52991(3) 0.23768(11) 0.60369(4) 0.0344(2) Uani 1 1 d . . . . .
N1 N 0.65331(7) 0.4451(2) 0.50388(10) 0.0197(4) Uani 1 1 d . . . . .
N2 N 0.63649(7) 0.2680(2) 0.42252(11) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.67932(8) 0.4972(3) 0.37623(12) 0.0172(5) Uani 1 1 d . . . . .
C1 C 0.65662(8) 0.4049(3) 0.43266(13) 0.0179(5) Uani 1 1 d . . . . .
C7 C 0.72519(9) 0.4742(3) 0.36763(13) 0.0196(5) Uani 1 1 d . . . . .
H7 H 0.7418 0.3976 0.3963 0.024 Uiso 1 1 calc R U . . .
C3 C 0.65500(9) 0.6091(3) 0.33389(13) 0.0210(5) Uani 1 1 d . . . . .
H3 H 0.6236 0.6244 0.3399 0.025 Uiso 1 1 calc R U . . .
C6 C 0.74661(9) 0.5647(3) 0.31640(14) 0.0231(5) Uani 1 1 d . . . . .
H6 H 0.7780 0.5497 0.3102 0.028 Uiso 1 1 calc R U . . .
C4 C 0.67666(10) 0.6984(3) 0.28287(13) 0.0241(6) Uani 1 1 d . . . . .
H4 H 0.6601 0.7744 0.2537 0.029 Uiso 1 1 calc R U . . .
C12 C 0.62262(9) 0.1823(3) 0.35227(13) 0.0216(5) Uani 1 1 d . . . . .
C5 C 0.72251(9) 0.6758(3) 0.27479(13) 0.0243(6) Uani 1 1 d . . . . .
H5 H 0.7374 0.7374 0.2403 0.029 Uiso 1 1 calc R U . . .
C8 C 0.67817(10) 0.5623(3) 0.55101(14) 0.0262(6) Uani 1 1 d . . . . .
C13 C 0.66251(10) 0.1568(3) 0.30444(15) 0.0299(6) Uani 1 1 d . . . . .
H13A H 0.6731 0.2566 0.2868 0.045 Uiso 1 1 calc R U . . .
H13B H 0.6527 0.0919 0.2612 0.045 Uiso 1 1 calc R U . . .
H13C H 0.6873 0.1053 0.3345 0.045 Uiso 1 1 calc R U . . .
C15 C 0.60532(11) 0.0259(3) 0.37713(15) 0.0316(7) Uani 1 1 d . . . . .
H15A H 0.6299 -0.0289 0.4061 0.047 Uiso 1 1 calc R U . . .
H15B H 0.5951 -0.0353 0.3329 0.047 Uiso 1 1 calc R U . . .
H15C H 0.5799 0.0415 0.4083 0.047 Uiso 1 1 calc R U . . .
C10 C 0.72585(10) 0.5019(3) 0.57435(16) 0.0339(7) Uani 1 1 d . . . . .
H10A H 0.7236 0.4020 0.5995 0.051 Uiso 1 1 calc R U . . .
H10B H 0.7418 0.5757 0.6087 0.051 Uiso 1 1 calc R U . . .
H10C H 0.7428 0.4893 0.5298 0.051 Uiso 1 1 calc R U . . .
C16 C 0.56126(10) 0.3026(4) 0.52311(15) 0.0287(6) Uani 1 1 d . . . . .
H16 H 0.5455 0.3560 0.4826 0.034 Uiso 1 1 calc R U . . .
C11 C 0.68064(12) 0.7178(3) 0.51181(15) 0.0325(7) Uani 1 1 d . . . . .
H11A H 0.6993 0.7080 0.4691 0.049 Uiso 1 1 calc R U . . .
H11B H 0.6943 0.7944 0.5471 0.049 Uiso 1 1 calc R U . . .
H11C H 0.6499 0.7511 0.4939 0.049 Uiso 1 1 calc R U . . .
C17 C 0.46984(10) 0.3015(4) 0.58692(18) 0.0394(7) Uani 1 1 d . . . . .
H17A H 0.4520 0.2591 0.6260 0.059 Uiso 1 1 calc R U . . .
H17B H 0.4574 0.2644 0.5378 0.059 Uiso 1 1 calc R U . . .
H17C H 0.4685 0.4146 0.5881 0.059 Uiso 1 1 calc R U . . .
C9 C 0.65134(12) 0.5810(4) 0.61996(15) 0.0379(8) Uani 1 1 d . . . . .
H9A H 0.6214 0.6250 0.6049 0.057 Uiso 1 1 calc R U . . .
H9B H 0.6678 0.6502 0.6559 0.057 Uiso 1 1 calc R U . . .
H9C H 0.6476 0.4799 0.6433 0.057 Uiso 1 1 calc R U . . .
C14 C 0.58476(11) 0.2685(4) 0.30649(17) 0.0358(7) Uani 1 1 d . . . . .
H14A H 0.5592 0.2854 0.3374 0.054 Uiso 1 1 calc R U . . .
H14B H 0.5745 0.2071 0.2623 0.054 Uiso 1 1 calc R U . . .
H14C H 0.5962 0.3684 0.2904 0.054 Uiso 1 1 calc R U . . .
C19 C 0.53091(14) 0.0225(5) 0.6120(3) 0.0827(17) Uani 1 1 d . . . . .
H19A H 0.5624 -0.0128 0.6216 0.124 Uiso 1 1 calc R U . . .
H19B H 0.5176 -0.0234 0.5652 0.124 Uiso 1 1 calc R U . . .
H19C H 0.5132 -0.0093 0.6535 0.124 Uiso 1 1 calc R U . . .
C18 C 0.55521(14) 0.3237(8) 0.6917(2) 0.103(2) Uani 1 1 d . . . . .
H18A H 0.5867 0.2883 0.7011 0.155 Uiso 1 1 calc R U . . .
H18B H 0.5377 0.2919 0.7334 0.155 Uiso 1 1 calc R U . . .
H18C H 0.5547 0.4366 0.6875 0.155 Uiso 1 1 calc R U . . .
H1 H 0.5474(13) 0.233(4) 0.486(2) 0.051(11) Uiso 1 1 d . . . . .


_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
S1 Si1 1.9828(10) . ?
Si1 N2 1.835(2) . ?
Si1 N1 1.839(2) . ?
Si1 C16 1.861(3) . ?
Si1 C1 2.281(2) . ?
Si2 C18 1.846(4) . ?
Si2 C17 1.859(3) . ?
Si2 C16 1.861(3) . ?
Si2 C19 1.869(5) . ?
N1 C1 1.332(3) . ?
N1 C8 1.477(3) . ?
N2 C1 1.331(3) . ?
N2 C12 1.489(3) . ?
C2 C7 1.390(3) . ?
C2 C3 1.394(3) . ?
C2 C1 1.488(3) . ?
C7 C6 1.395(3) . ?
C7 H7 0.9500 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C6 C5 1.379(4) . ?
C6 H6 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C12 C15 1.526(4) . ?
C12 C13 1.526(4) . ?
C12 C14 1.527(4) . ?
C5 H5 0.9500 . ?
C8 C11 1.522(4) . ?
C8 C9 1.527(4) . ?
C8 C10 1.528(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16 0.9500 . ?
C16 H1 0.96(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
N2 Si1 N1 71.42(9) . . ?
N2 Si1 C16 107.62(11) . . ?
N1 Si1 C16 109.89(12) . . ?
N2 Si1 S1 119.72(8) . . ?
N1 Si1 S1 117.85(8) . . ?
C16 Si1 S1 120.31(9) . . ?
N2 Si1 C1 35.70(9) . . ?
N1 Si1 C1 35.72(8) . . ?
C16 Si1 C1 113.51(11) . . ?
S1 Si1 C1 126.17(7) . . ?
C18 Si2 C17 109.5(2) . . ?
C18 Si2 C16 110.31(19) . . ?
C17 Si2 C16 108.20(14) . . ?
C18 Si2 C19 109.4(3) . . ?
C17 Si2 C19 108.52(17) . . ?
C16 Si2 C19 110.89(18) . . ?
C1 N1 C8 130.9(2) . . ?
C1 N1 Si1 90.55(15) . . ?
C8 N1 Si1 135.68(16) . . ?
C1 N2 C12 130.4(2) . . ?
C1 N2 Si1 90.76(14) . . ?
C12 N2 Si1 137.36(16) . . ?
C7 C2 C3 120.3(2) . . ?
C7 C2 C1 119.6(2) . . ?
C3 C2 C1 120.1(2) . . ?
N2 C1 N1 107.3(2) . . ?
N2 C1 C2 127.3(2) . . ?
N1 C1 C2 125.5(2) . . ?
N2 C1 Si1 53.55(12) . . ?
N1 C1 Si1 53.72(12) . . ?
C2 C1 Si1 178.77(19) . . ?
C2 C7 C6 119.3(2) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N2 C12 C15 105.77(19) . . ?
N2 C12 C13 111.9(2) . . ?
C15 C12 C13 109.0(2) . . ?
N2 C12 C14 110.5(2) . . ?
C15 C12 C14 110.0(2) . . ?
C13 C12 C14 109.5(2) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N1 C8 C11 112.6(2) . . ?
N1 C8 C9 105.5(2) . . ?
C11 C8 C9 109.0(2) . . ?
N1 C8 C10 109.0(2) . . ?
C11 C8 C10 110.6(2) . . ?
C9 C8 C10 110.0(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C16 Si1 120.80(15) . . ?
Si2 C16 H16 119.6 . . ?
Si1 C16 H16 119.6 . . ?
Si2 C16 H1 97(2) . . ?
Si1 C16 H1 104(2) . . ?
H16 C16 H1 68.2 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_mo_LSiCl_TMSCH2Cl_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2214133'
loop_
_audit_author_name
_audit_author_address
'V. S. Ajithkumar'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H34 Cl2 N2 Si2'
_chemical_formula_sum            'C19 H34 Cl2 N2 Si2'
_chemical_formula_weight         417.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.2615(5)
_cell_length_b                   19.9686(14)
_cell_length_c                   18.2262(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.455(2)
_cell_angle_gamma                90
_cell_volume                     2254.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    196(2)
_cell_measurement_reflns_used    9723
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.400
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      196(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            124670
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         28.823
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5802
_reflns_number_gt                4783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+0.9981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5802
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.68579(6) 0.80482(2) 0.77713(2) 0.01801(8) Uani 1 1 d . . . . .
Cl2 Cl 0.82916(5) 0.73101(2) 0.64690(2) 0.01979(9) Uani 1 1 d . . . . .
Si1 Si 0.52593(6) 0.74822(2) 0.68038(2) 0.01264(9) Uani 1 1 d . . . . .
Si2 Si 0.42755(6) 0.89885(2) 0.60226(2) 0.01654(9) Uani 1 1 d . . . . .
N1 N 0.40209(19) 0.67754(6) 0.61047(6) 0.0143(2) Uani 1 1 d . . . . .
N2 N 0.42072(19) 0.67965(6) 0.72940(6) 0.0132(2) Uani 1 1 d . . . . .
C1 C 0.3640(2) 0.64187(7) 0.66722(7) 0.0127(3) Uani 1 1 d . . . . .
C2 C 0.2986(2) 0.57021(7) 0.66549(7) 0.0139(3) Uani 1 1 d . . . . .
C3 C 0.0867(2) 0.55006(7) 0.64194(8) 0.0172(3) Uani 1 1 d . . . . .
H3 H -0.0229 0.5825 0.6282 0.021 Uiso 1 1 calc R U . . .
C4 C 0.0367(2) 0.48249(8) 0.63860(8) 0.0215(3) Uani 1 1 d . . . . .
H4 H -0.1076 0.4686 0.6224 0.026 Uiso 1 1 calc R U . . .
C5 C 0.1963(3) 0.43497(8) 0.65881(8) 0.0227(3) Uani 1 1 d . . . . .
H5 H 0.1612 0.3887 0.6562 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4069(3) 0.45510(8) 0.68280(8) 0.0206(3) Uani 1 1 d . . . . .
H6 H 0.5161 0.4226 0.6967 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4583(2) 0.52251(7) 0.68645(8) 0.0170(3) Uani 1 1 d . . . . .
H7 H 0.6024 0.5363 0.7032 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3749(2) 0.65909(7) 0.53042(7) 0.0161(3) Uani 1 1 d . . . . .
C9 C 0.4786(3) 0.71392(10) 0.48965(9) 0.0360(5) Uani 1 1 d . . . . .
H9A H 0.4527 0.7049 0.4362 0.054 Uiso 1 1 calc R U . . .
H9B H 0.6344 0.7149 0.5069 0.054 Uiso 1 1 calc R U . . .
H9C H 0.4155 0.7573 0.4996 0.054 Uiso 1 1 calc R U . . .
C10 C 0.1358(3) 0.65700(10) 0.49909(8) 0.0289(4) Uani 1 1 d . . . . .
H10A H 0.1191 0.6534 0.4449 0.043 Uiso 1 1 calc R U . . .
H10B H 0.0658 0.6981 0.5128 0.043 Uiso 1 1 calc R U . . .
H10C H 0.0686 0.6182 0.5193 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4821(3) 0.59264(10) 0.51653(9) 0.0332(4) Uani 1 1 d . . . . .
H11A H 0.4777 0.5861 0.4630 0.050 Uiso 1 1 calc R U . . .
H11B H 0.4049 0.5560 0.5369 0.050 Uiso 1 1 calc R U . . .
H11C H 0.6326 0.5932 0.5407 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3718(2) 0.66735(7) 0.80648(7) 0.0157(3) Uani 1 1 d . . . . .
C13 C 0.2695(3) 0.73027(8) 0.83402(8) 0.0215(3) Uani 1 1 d . . . . .
H13A H 0.3710 0.7677 0.8353 0.032 Uiso 1 1 calc R U . . .
H13B H 0.2348 0.7223 0.8840 0.032 Uiso 1 1 calc R U . . .
H13C H 0.1369 0.7411 0.8004 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5817(3) 0.64941(9) 0.85665(8) 0.0255(3) Uani 1 1 d . . . . .
H14A H 0.6382 0.6072 0.8399 0.038 Uiso 1 1 calc R U . . .
H14B H 0.5534 0.6444 0.9078 0.038 Uiso 1 1 calc R U . . .
H14C H 0.6879 0.6851 0.8543 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2069(3) 0.61102(8) 0.80997(9) 0.0252(3) Uani 1 1 d . . . . .
H15A H 0.0764 0.6205 0.7748 0.038 Uiso 1 1 calc R U . . .
H15B H 0.1699 0.6083 0.8603 0.038 Uiso 1 1 calc R U . . .
H15C H 0.2692 0.5684 0.7971 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3460(2) 0.81778(7) 0.64284(8) 0.0148(3) Uani 1 1 d . . . . .
H16A H 0.2655 0.8307 0.6835 0.018 Uiso 1 1 calc R U . . .
H16B H 0.2387 0.7974 0.6039 0.018 Uiso 1 1 calc R U . . .
C17 C 0.5573(3) 0.88752(9) 0.51701(9) 0.0270(4) Uani 1 1 d . . . . .
H17A H 0.4530 0.8677 0.4776 0.040 Uiso 1 1 calc R U . . .
H17B H 0.6823 0.8578 0.5281 0.040 Uiso 1 1 calc R U . . .
H17C H 0.6046 0.9311 0.5006 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1697(3) 0.94619(9) 0.57738(11) 0.0303(4) Uani 1 1 d . . . . .
H18A H 0.2000 0.9896 0.5560 0.045 Uiso 1 1 calc R U . . .
H18B H 0.1025 0.9533 0.6220 0.045 Uiso 1 1 calc R U . . .
H18C H 0.0715 0.9205 0.5411 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6166(3) 0.94919(8) 0.66867(9) 0.0239(3) Uani 1 1 d . . . . .
H19A H 0.7549 0.9257 0.6797 0.036 Uiso 1 1 calc R U . . .
H19B H 0.5551 0.9555 0.7146 0.036 Uiso 1 1 calc R U . . .
H19C H 0.6395 0.9929 0.6467 0.036 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
Cl1 Si1 2.2067(5) . ?
Cl2 Si1 2.1061(5) . ?
Si1 N2 1.8111(12) . ?
Si1 C16 1.8545(14) . ?
Si1 N1 1.9815(12) . ?
Si1 C1 2.3505(14) . ?
Si2 C19 1.8590(16) . ?
Si2 C18 1.8682(17) . ?
Si2 C17 1.8699(17) . ?
Si2 C16 1.8813(14) . ?
N1 C1 1.3064(17) . ?
N1 C8 1.4900(17) . ?
N2 C1 1.3644(17) . ?
N2 C12 1.5015(17) . ?
C1 C2 1.4872(19) . ?
C2 C3 1.3927(19) . ?
C2 C7 1.393(2) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.521(2) . ?
C8 C10 1.522(2) . ?
C8 C11 1.525(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.528(2) . ?
C12 C14 1.529(2) . ?
C12 C15 1.534(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
N2 Si1 C16 120.19(6) . . ?
N2 Si1 N1 69.04(5) . . ?
C16 Si1 N1 97.89(6) . . ?
N2 Si1 Cl2 115.36(4) . . ?
C16 Si1 Cl2 122.68(5) . . ?
N1 Si1 Cl2 88.95(4) . . ?
N2 Si1 Cl1 98.52(4) . . ?
C16 Si1 Cl1 95.21(5) . . ?
N1 Si1 Cl1 165.30(4) . . ?
Cl2 Si1 Cl1 89.58(2) . . ?
N2 Si1 C1 35.36(5) . . ?
C16 Si1 C1 114.18(6) . . ?
N1 Si1 C1 33.76(5) . . ?
Cl2 Si1 C1 102.52(4) . . ?
Cl1 Si1 C1 133.04(4) . . ?
C19 Si2 C18 109.22(8) . . ?
C19 Si2 C17 107.07(8) . . ?
C18 Si2 C17 108.97(8) . . ?
C19 Si2 C16 113.14(7) . . ?
C18 Si2 C16 104.84(7) . . ?
C17 Si2 C16 113.50(7) . . ?
C1 N1 C8 129.23(12) . . ?
C1 N1 Si1 88.80(8) . . ?
C8 N1 Si1 141.57(9) . . ?
C1 N2 C12 128.51(12) . . ?
C1 N2 Si1 94.44(8) . . ?
C12 N2 Si1 136.42(9) . . ?
N1 C1 N2 107.49(12) . . ?
N1 C1 C2 126.13(12) . . ?
N2 C1 C2 125.93(12) . . ?
N1 C1 Si1 57.44(7) . . ?
N2 C1 Si1 50.19(7) . . ?
C2 C1 Si1 169.96(10) . . ?
C3 C2 C7 119.99(13) . . ?
C3 C2 C1 122.09(13) . . ?
C7 C2 C1 117.89(12) . . ?
C4 C3 C2 119.60(14) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.38(14) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.98(14) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.06(14) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 119.98(14) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N1 C8 C9 107.74(12) . . ?
N1 C8 C10 109.80(11) . . ?
C9 C8 C10 107.65(14) . . ?
N1 C8 C11 112.83(12) . . ?
C9 C8 C11 108.36(14) . . ?
C10 C8 C11 110.28(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 109.02(11) . . ?
N2 C12 C14 108.79(12) . . ?
C13 C12 C14 111.16(12) . . ?
N2 C12 C15 112.96(11) . . ?
C13 C12 C15 105.78(12) . . ?
C14 C12 C15 109.14(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 Si2 127.18(8) . . ?
Si1 C16 H16A 105.5 . . ?
Si2 C16 H16A 105.5 . . ?
Si1 C16 H16B 105.5 . . ?
Si2 C16 H16B 105.5 . . ?
H16A C16 H16B 106.1 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
C16 Si1 N2 C1 89.93(10) . . . . ?
N1 Si1 N2 C1 2.96(8) . . . . ?
Cl2 Si1 N2 C1 -75.32(8) . . . . ?
Cl1 Si1 N2 C1 -168.92(7) . . . . ?
C16 Si1 N2 C12 -81.01(15) . . . . ?
N1 Si1 N2 C12 -167.98(15) . . . . ?
Cl2 Si1 N2 C12 113.74(13) . . . . ?
Cl1 Si1 N2 C12 20.13(14) . . . . ?
C1 Si1 N2 C12 -170.95(18) . . . . ?
C8 N1 C1 N2 177.96(13) . . . . ?
Si1 N1 C1 N2 4.01(10) . . . . ?
C8 N1 C1 C2 5.3(2) . . . . ?
Si1 N1 C1 C2 -168.62(12) . . . . ?
C8 N1 C1 Si1 173.95(16) . . . . ?
C12 N2 C1 N1 167.63(13) . . . . ?
Si1 N2 C1 N1 -4.40(11) . . . . ?
C12 N2 C1 C2 -19.7(2) . . . . ?
Si1 N2 C1 C2 168.25(12) . . . . ?
C12 N2 C1 Si1 172.03(16) . . . . ?
N1 C1 C2 C3 -79.63(18) . . . . ?
N2 C1 C2 C3 109.06(16) . . . . ?
Si1 C1 C2 C3 172.8(5) . . . . ?
N1 C1 C2 C7 98.61(17) . . . . ?
N2 C1 C2 C7 -72.71(18) . . . . ?
Si1 C1 C2 C7 -8.9(6) . . . . ?
C7 C2 C3 C4 -0.8(2) . . . . ?
C1 C2 C3 C4 177.36(13) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C5 C6 C7 C2 -0.5(2) . . . . ?
C3 C2 C7 C6 1.0(2) . . . . ?
C1 C2 C7 C6 -177.32(13) . . . . ?
C1 N1 C8 C9 -170.27(15) . . . . ?
Si1 N1 C8 C9 0.0(2) . . . . ?
C1 N1 C8 C10 72.76(19) . . . . ?
Si1 N1 C8 C10 -117.01(16) . . . . ?
C1 N1 C8 C11 -50.7(2) . . . . ?
Si1 N1 C8 C11 119.53(16) . . . . ?
C1 N2 C12 C13 -127.87(14) . . . . ?
Si1 N2 C12 C13 40.56(18) . . . . ?
C1 N2 C12 C14 110.76(16) . . . . ?
Si1 N2 C12 C14 -80.81(16) . . . . ?
C1 N2 C12 C15 -10.6(2) . . . . ?
Si1 N2 C12 C15 157.85(12) . . . . ?
N2 Si1 C16 Si2 170.89(8) . . . . ?
N1 Si1 C16 Si2 -118.81(9) . . . . ?
Cl2 Si1 C16 Si2 -24.97(12) . . . . ?
Cl1 Si1 C16 Si2 67.88(9) . . . . ?
C1 Si1 C16 Si2 -149.74(8) . . . . ?
C19 Si2 C16 Si1 -59.96(12) . . . . ?
C18 Si2 C16 Si1 -178.89(10) . . . . ?
C17 Si2 C16 Si1 62.31(12) . . . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.062


