# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_dd20179_0m
_database_code_depnum_ccdc_archive 'CCDC 2119838'
loop_
_audit_author_name
_audit_author_address
'Qingshuang Xu'
;ECUST
China
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H38 N4 Si'
_chemical_formula_weight         470.72

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.4703(2)
_cell_length_b                   13.2994(3)
_cell_length_c                   24.4250(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2751.47(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9725
_cell_measurement_theta_min      4.528
_cell_measurement_theta_max      54.182

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.108
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24545
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.545
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5417
_reflns_number_gt                4810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+0.9256P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1897 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.05(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5417
_refine_ls_number_parameters     321
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1237
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.055
_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
Si1 Si 0.90005(10) 0.46236(6) 0.65040(4) 0.0332(2) Uani 1 1 d . . . . .
N1 N 0.2781(4) 0.3438(2) 0.48274(15) 0.0488(8) Uani 1 1 d . . . . .
N2 N 0.5638(3) 0.33791(19) 0.53617(11) 0.0361(6) Uani 1 1 d . . . . .
N3 N 0.7543(4) 0.8123(2) 0.55998(13) 0.0467(8) Uani 1 1 d . U . . .
N4 N 0.6541(4) 0.1883(2) 0.78084(12) 0.0494(8) Uani 1 1 d . . . . .
C1 C 0.4141(5) 0.3573(2) 0.45246(13) 0.0412(8) Uani 1 1 d . . . . .
C2 C 0.4118(6) 0.3689(2) 0.39587(15) 0.0513(10) Uani 1 1 d . . . . .
H2A H 0.3151 0.3620 0.3766 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5471(7) 0.3900(3) 0.36778(16) 0.0603(12) Uani 1 1 d . . . . .
H3 H 0.5429 0.3965 0.3291 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6903(6) 0.4023(3) 0.39422(17) 0.0604(12) Uani 1 1 d . . . . .
H4 H 0.7828 0.4194 0.3743 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6960(5) 0.3890(3) 0.45116(15) 0.0467(9) Uani 1 1 d . . . . .
H5 H 0.7938 0.3955 0.4699 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5614(4) 0.3665(2) 0.48020(13) 0.0371(8) Uani 1 1 d . . . . .
C7 C 0.6211(4) 0.3918(2) 0.57513(13) 0.0317(7) Uani 1 1 d . . . . .
C8 C 0.6641(4) 0.5005(2) 0.57110(13) 0.0329(7) Uani 1 1 d . . . . .
C9 C 0.5743(4) 0.5637(2) 0.53798(15) 0.0415(8) Uani 1 1 d . . . . .
H9 H 0.4918 0.5353 0.5167 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6002(5) 0.6650(2) 0.53487(15) 0.0436(8) Uani 1 1 d . . . . .
H10 H 0.5337 0.7053 0.5125 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7240(4) 0.7104(2) 0.56439(14) 0.0380(8) Uani 1 1 d . . . . .
C12 C 0.8128(4) 0.6473(2) 0.59838(14) 0.0354(7) Uani 1 1 d . . . . .
H12 H 0.8955 0.6759 0.6195 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7849(3) 0.5438(2) 0.60259(12) 0.0314(6) Uani 1 1 d . . . . .
C14 C 0.7530(4) 0.3628(2) 0.66721(13) 0.0331(7) Uani 1 1 d . . . . .
C15 C 0.7591(4) 0.3113(2) 0.71623(13) 0.0372(7) Uani 1 1 d . . . . .
H15 H 0.8419 0.3266 0.7411 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6481(4) 0.2371(2) 0.73101(14) 0.0395(8) Uani 1 1 d . . . . .
C17 C 0.5301(4) 0.2158(3) 0.69186(15) 0.0438(9) Uani 1 1 d . . . . .
H17 H 0.4534 0.1657 0.6997 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5239(4) 0.2659(3) 0.64275(15) 0.0416(8) Uani 1 1 d . . . . .
H18 H 0.4430 0.2494 0.6174 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6331(4) 0.3405(2) 0.62909(13) 0.0332(7) Uani 1 1 d . . . . .
C20 C 0.6710(6) 0.8756(3) 0.5186(2) 0.0750(15) Uani 1 1 d D U . . .
H20A H 0.7434 0.9302 0.5073 0.090 Uiso 1 1 calc R U . . .
H20B H 0.6508 0.8335 0.4859 0.090 Uiso 1 1 calc R U . . .
C21 C 0.5244(7) 0.9203(5) 0.5350(3) 0.0932(18) Uani 1 1 d D . . . .
H21A H 0.4804 0.9588 0.5044 0.140 Uiso 1 1 calc R U . . .
H21B H 0.5427 0.9652 0.5662 0.140 Uiso 1 1 calc R U . . .
H21C H 0.4500 0.8673 0.5456 0.140 Uiso 1 1 calc R U . . .
C22 C 0.8682(5) 0.8597(3) 0.59581(15) 0.0466(9) Uani 1 1 d . . . . .
H22A H 0.8974 0.9257 0.5801 0.056 Uiso 1 1 calc R U . . .
H22B H 0.9648 0.8178 0.5966 0.056 Uiso 1 1 calc R U . . .
C23 C 0.8126(6) 0.8755(3) 0.65358(18) 0.0681(12) Uani 1 1 d . . . . .
H23A H 0.7213 0.9207 0.6536 0.102 Uiso 1 1 calc R U . . .
H23B H 0.8979 0.9053 0.6753 0.102 Uiso 1 1 calc R U . . .
H23C H 0.7823 0.8107 0.6696 0.102 Uiso 1 1 calc R U . . .
C24 C 0.5342(5) 0.1131(3) 0.79525(16) 0.0561(11) Uani 1 1 d . . . . .
H24A H 0.4295 0.1365 0.7825 0.067 Uiso 1 1 calc R U . . .
H24B H 0.5297 0.1059 0.8356 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5700(6) 0.0124(3) 0.7699(2) 0.0706(13) Uani 1 1 d . . . . .
H25A H 0.5686 0.0185 0.7299 0.106 Uiso 1 1 calc R U . . .
H25B H 0.4902 -0.0365 0.7815 0.106 Uiso 1 1 calc R U . . .
H25C H 0.6746 -0.0103 0.7819 0.106 Uiso 1 1 calc R U . . .
C26 C 0.7492(5) 0.2297(3) 0.82578(15) 0.0510(9) Uani 1 1 d . . . . .
H26A H 0.8555 0.2468 0.8117 0.061 Uiso 1 1 calc R U . . .
H26B H 0.7621 0.1777 0.8544 0.061 Uiso 1 1 calc R U . . .
C27 C 0.6777(6) 0.3209(4) 0.8508(2) 0.0799(15) Uani 1 1 d . . . . .
H27A H 0.6703 0.3741 0.8232 0.120 Uiso 1 1 calc R U . . .
H27B H 0.7438 0.3438 0.8812 0.120 Uiso 1 1 calc R U . . .
H27C H 0.5719 0.3047 0.8644 0.120 Uiso 1 1 calc R U . . .
C28 C 1.0775(5) 0.4079(3) 0.61698(17) 0.0538(10) Uani 1 1 d . . . . .
H28A H 1.0454 0.3689 0.5848 0.081 Uiso 1 1 calc R U . . .
H28B H 1.1325 0.3639 0.6429 0.081 Uiso 1 1 calc R U . . .
H28C H 1.1484 0.4623 0.6056 0.081 Uiso 1 1 calc R U . . .
C29 C 0.9528(5) 0.5324(3) 0.71400(15) 0.0488(9) Uani 1 1 d . . . . .
H29A H 1.0218 0.5891 0.7047 0.073 Uiso 1 1 calc R U . . .
H29B H 1.0080 0.4873 0.7393 0.073 Uiso 1 1 calc R U . . .
H29C H 0.8565 0.5577 0.7314 0.073 Uiso 1 1 calc R U . . .
H1B H 0.194(5) 0.312(3) 0.4642(15) 0.041(10) Uiso 1 1 d . . . . .
H1A H 0.293(6) 0.316(3) 0.5187(19) 0.067(14) 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
Si1 C28 1.858(4) . ?
Si1 C14 1.864(3) . ?
Si1 C29 1.866(4) . ?
Si1 C13 1.867(3) . ?
N1 C1 1.381(5) . ?
N1 H1B 0.94(4) . ?
N1 H1A 0.96(5) . ?
N2 C7 1.286(4) . ?
N2 C6 1.419(4) . ?
N3 C11 1.383(4) . ?
N3 C22 1.447(4) . ?
N3 C20 1.493(5) . ?
N4 C16 1.380(4) . ?
N4 C24 1.468(5) . ?
N4 C26 1.469(5) . ?
C1 C2 1.391(5) . ?
C1 C6 1.425(5) . ?
C2 C3 1.365(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(5) . ?
C5 H5 0.9500 . ?
C7 C19 1.488(4) . ?
C7 C8 1.495(4) . ?
C8 C9 1.392(5) . ?
C8 C13 1.403(4) . ?
C9 C10 1.366(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.409(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(5) . ?
C12 C13 1.401(4) . ?
C12 H12 0.9500 . ?
C14 C15 1.380(4) . ?
C14 C19 1.409(4) . ?
C15 C16 1.411(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.412(5) . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(4) . ?
C18 H18 0.9500 . ?
C20 C21 1.434(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.503(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.507(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.486(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
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 . ?

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
C28 Si1 C14 111.15(16) . . ?
C28 Si1 C29 111.50(19) . . ?
C14 Si1 C29 109.36(16) . . ?
C28 Si1 C13 111.96(16) . . ?
C14 Si1 C13 101.57(14) . . ?
C29 Si1 C13 110.88(16) . . ?
C1 N1 H1B 115(2) . . ?
C1 N1 H1A 116(3) . . ?
H1B N1 H1A 112(4) . . ?
C7 N2 C6 124.7(3) . . ?
C11 N3 C22 120.2(3) . . ?
C11 N3 C20 121.1(3) . . ?
C22 N3 C20 118.7(3) . . ?
C16 N4 C24 120.4(3) . . ?
C16 N4 C26 120.2(3) . . ?
C24 N4 C26 117.1(3) . . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 C6 119.1(3) . . ?
C2 C1 C6 118.4(4) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 N2 122.9(3) . . ?
C5 C6 C1 119.9(3) . . ?
N2 C6 C1 116.6(3) . . ?
N2 C7 C19 115.2(3) . . ?
N2 C7 C8 125.6(3) . . ?
C19 C7 C8 119.1(3) . . ?
C9 C8 C13 118.0(3) . . ?
C9 C8 C7 119.3(3) . . ?
C13 C8 C7 122.6(3) . . ?
C10 C9 C8 122.7(3) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
N3 C11 C12 122.3(3) . . ?
N3 C11 C10 121.2(3) . . ?
C12 C11 C10 116.5(3) . . ?
C11 C12 C13 122.9(3) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C8 119.0(3) . . ?
C12 C13 Si1 121.9(2) . . ?
C8 C13 Si1 119.1(2) . . ?
C15 C14 C19 119.8(3) . . ?
C15 C14 Si1 121.2(2) . . ?
C19 C14 Si1 119.0(2) . . ?
C14 C15 C16 122.9(3) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
N4 C16 C15 122.0(3) . . ?
N4 C16 C17 121.9(3) . . ?
C15 C16 C17 116.0(3) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 121.9(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 117.9(3) . . ?
C18 C19 C7 119.5(3) . . ?
C14 C19 C7 122.6(3) . . ?
C21 C20 N3 117.0(5) . . ?
C21 C20 H20A 108.1 . . ?
N3 C20 H20A 108.1 . . ?
C21 C20 H20B 108.1 . . ?
N3 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 114.8(3) . . ?
N3 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
N3 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 111.6(4) . . ?
N4 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
N4 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 112.9(4) . . ?
N4 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N4 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
N1 C1 C2 C3 174.8(3) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 2.3(6) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C4 C5 C6 N2 170.5(3) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C7 N2 C6 C5 58.5(5) . . . . ?
C7 N2 C6 C1 -130.3(3) . . . . ?
N1 C1 C6 C5 -174.2(3) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
N1 C1 C6 N2 14.3(4) . . . . ?
C2 C1 C6 N2 -169.8(3) . . . . ?
C6 N2 C7 C19 -171.1(3) . . . . ?
C6 N2 C7 C8 13.4(5) . . . . ?
N2 C7 C8 C9 34.5(5) . . . . ?
C19 C7 C8 C9 -140.9(3) . . . . ?
N2 C7 C8 C13 -150.4(3) . . . . ?
C19 C7 C8 C13 34.3(4) . . . . ?
C13 C8 C9 C10 0.4(5) . . . . ?
C7 C8 C9 C10 175.8(3) . . . . ?
C8 C9 C10 C11 1.8(6) . . . . ?
C22 N3 C11 C12 -7.5(5) . . . . ?
C20 N3 C11 C12 172.6(4) . . . . ?
C22 N3 C11 C10 172.0(3) . . . . ?
C20 N3 C11 C10 -7.9(6) . . . . ?
C9 C10 C11 N3 177.7(4) . . . . ?
C9 C10 C11 C12 -2.7(5) . . . . ?
N3 C11 C12 C13 -179.0(3) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
C11 C12 C13 Si1 -177.5(3) . . . . ?
C9 C8 C13 C12 -1.7(5) . . . . ?
C7 C8 C13 C12 -176.9(3) . . . . ?
C9 C8 C13 Si1 176.6(3) . . . . ?
C7 C8 C13 Si1 1.4(4) . . . . ?
C28 Si1 C13 C12 -91.2(3) . . . . ?
C14 Si1 C13 C12 150.1(3) . . . . ?
C29 Si1 C13 C12 34.0(3) . . . . ?
C28 Si1 C13 C8 90.5(3) . . . . ?
C14 Si1 C13 C8 -28.1(3) . . . . ?
C29 Si1 C13 C8 -144.2(3) . . . . ?
C28 Si1 C14 C15 87.9(3) . . . . ?
C29 Si1 C14 C15 -35.6(3) . . . . ?
C13 Si1 C14 C15 -152.9(3) . . . . ?
C28 Si1 C14 C19 -92.5(3) . . . . ?
C29 Si1 C14 C19 144.0(3) . . . . ?
C13 Si1 C14 C19 26.7(3) . . . . ?
C19 C14 C15 C16 -1.0(5) . . . . ?
Si1 C14 C15 C16 178.6(3) . . . . ?
C24 N4 C16 C15 178.5(3) . . . . ?
C26 N4 C16 C15 16.2(5) . . . . ?
C24 N4 C16 C17 -1.3(5) . . . . ?
C26 N4 C16 C17 -163.6(3) . . . . ?
C14 C15 C16 N4 -178.3(3) . . . . ?
C14 C15 C16 C17 1.5(5) . . . . ?
N4 C16 C17 C18 179.0(4) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C17 C18 C19 C14 0.7(5) . . . . ?
C17 C18 C19 C7 179.6(3) . . . . ?
C15 C14 C19 C18 -0.1(5) . . . . ?
Si1 C14 C19 C18 -179.7(2) . . . . ?
C15 C14 C19 C7 -179.0(3) . . . . ?
Si1 C14 C19 C7 1.4(4) . . . . ?
N2 C7 C19 C18 -30.6(4) . . . . ?
C8 C7 C19 C18 145.3(3) . . . . ?
N2 C7 C19 C14 148.3(3) . . . . ?
C8 C7 C19 C14 -35.9(4) . . . . ?
C11 N3 C20 C21 89.2(5) . . . . ?
C22 N3 C20 C21 -90.8(5) . . . . ?
C11 N3 C22 C23 -74.8(4) . . . . ?
C20 N3 C22 C23 105.1(4) . . . . ?
C16 N4 C24 C25 81.2(5) . . . . ?
C26 N4 C24 C25 -116.0(4) . . . . ?
C16 N4 C26 C27 73.0(5) . . . . ?
C24 N4 C26 C27 -89.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B N2 0.94(4) 2.28(4) 3.057(4) 139(3) 4_456
N1 H1B N2 0.94(4) 2.28(4) 3.057(4) 139(3) 4_456
N1 H1B N2 0.94(4) 2.28(4) 3.057(4) 139(3) 4_456
N1 H1B N2 0.94(4) 2.28(4) 3.057(4) 139(3) 4_456
N1 H1A N2 0.96(5) 2.35(5) 2.751(5) 104(3) .
N1 H1B N2 0.94(4) 2.28(4) 3.057(4) 139(3) 4_456
N1 H1B N2 0.94(4) 2.28(4) 3.057(4) 139(3) 4_456

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_d8v19182_0m
_database_code_depnum_ccdc_archive 'CCDC 2119842'
loop_
_audit_author_name
_audit_author_address
'Qingshuang Xu'
;ECUST
China
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H44 Cl3 N3 O Si'
_chemical_formula_weight         597.12

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'
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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.8497(8)
_cell_length_b                   15.4899(12)
_cell_length_c                   20.3611(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.135(2)
_cell_angle_gamma                90
_cell_volume                     3395.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4976
_cell_measurement_theta_min      4.814
_cell_measurement_theta_max      49.446

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.331
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26357
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             5966
_reflns_number_gt                3908
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+3.9719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0048(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5966
_refine_ls_number_parameters     369
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2144
_refine_ls_wR_factor_gt          0.1771
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.062
_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
Si1 Si 0.34941(10) 0.83842(6) 0.45184(5) 0.0382(3) Uani 1 1 d . . . . .
N1 N 0.5023(3) 0.7827(2) 0.22252(15) 0.0542(9) Uani 1 1 d . . . . .
N2 N 0.0949(3) 0.7919(2) 0.65082(16) 0.0466(8) Uani 1 1 d . . . . .
N3 N 0.2174(3) 0.5553(2) 0.41284(17) 0.0545(9) Uani 1 1 d . . . . .
O1 O 0.1030(4) 0.4507(2) 0.3638(2) 0.1097(15) Uani 1 1 d . . . . .
Cl1 Cl 0.40110(11) 0.50892(7) 0.13818(5) 0.0599(4) Uani 1 1 d . . . . .
C1 C 0.3696(3) 0.7669(2) 0.37959(17) 0.0388(8) Uani 1 1 d . . . . .
C2 C 0.4296(3) 0.7988(2) 0.32980(17) 0.0441(9) Uani 1 1 d . . . . .
H2 H 0.4585 0.8554 0.3329 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4501(3) 0.7488(3) 0.27287(17) 0.0438(9) Uani 1 1 d . . . . .
C4 C 0.4124(4) 0.6611(3) 0.27257(18) 0.0468(9) Uani 1 1 d . . . . .
H4 H 0.4300 0.6249 0.2385 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3509(4) 0.6295(3) 0.32138(18) 0.0461(9) Uani 1 1 d . . . . .
H5 H 0.3251 0.5722 0.3188 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3237(3) 0.6798(2) 0.37657(17) 0.0388(8) Uani 1 1 d . . . . .
C7 C 0.2550(3) 0.6440(2) 0.42434(18) 0.0405(9) Uani 1 1 d . . . . .
C8 C 0.2199(3) 0.6826(2) 0.48194(18) 0.0396(8) Uani 1 1 d . . . . .
C9 C 0.1448(4) 0.6364(3) 0.52262(19) 0.0484(10) Uani 1 1 d . . . . .
H9 H 0.1213 0.5802 0.5108 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1060(4) 0.6707(3) 0.5778(2) 0.0511(10) Uani 1 1 d . . . . .
H10 H 0.0582 0.6375 0.6030 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1372(3) 0.7567(2) 0.59754(18) 0.0436(9) Uani 1 1 d . . . . .
C12 C 0.2138(3) 0.8034(2) 0.55773(18) 0.0421(9) Uani 1 1 d . . . . .
H12 H 0.2372 0.8595 0.5700 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2542(3) 0.7693(2) 0.50231(17) 0.0392(8) Uani 1 1 d . . . . .
C14 C 0.2636(5) 0.9380(3) 0.4241(2) 0.0696(13) Uani 1 1 d . . . . .
H14A H 0.3120 0.9713 0.3968 0.104 Uiso 1 1 calc R U . . .
H14B H 0.2486 0.9715 0.4619 0.104 Uiso 1 1 calc R U . . .
H14C H 0.1858 0.9228 0.3990 0.104 Uiso 1 1 calc R U . . .
C15 C 0.5016(4) 0.8660(3) 0.49853(19) 0.0523(10) Uani 1 1 d . . . . .
H15A H 0.5475 0.8140 0.5099 0.078 Uiso 1 1 calc R U . . .
H15B H 0.4889 0.8965 0.5382 0.078 Uiso 1 1 calc R U . . .
H15C H 0.5475 0.9019 0.4717 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6526(5) 0.6888(5) 0.1751(3) 0.104(2) Uani 1 1 d . . . . .
H16A H 0.6626 0.6526 0.1378 0.157 Uiso 1 1 calc R U . . .
H16B H 0.6601 0.6545 0.2146 0.157 Uiso 1 1 calc R U . . .
H16C H 0.7157 0.7327 0.1792 0.157 Uiso 1 1 calc R U . . .
C17 C 0.5260(4) 0.7308(3) 0.1650(2) 0.0622(12) Uani 1 1 d . . . . .
H17A H 0.5203 0.7676 0.1261 0.075 Uiso 1 1 calc R U . . .
H17B H 0.4629 0.6865 0.1571 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5330(5) 0.8749(3) 0.2190(2) 0.0638(13) Uani 1 1 d . . . . .
H18A H 0.6006 0.8820 0.1925 0.077 Uiso 1 1 calc R U . . .
H18B H 0.5609 0.8961 0.2632 0.077 Uiso 1 1 calc R U . . .
C19 C 0.4243(6) 0.9274(4) 0.1895(3) 0.102(2) Uani 1 1 d . . . . .
H19A H 0.3911 0.9030 0.1476 0.152 Uiso 1 1 calc R U . . .
H19B H 0.4505 0.9856 0.1831 0.152 Uiso 1 1 calc R U . . .
H19C H 0.3615 0.9271 0.2188 0.152 Uiso 1 1 calc R U . . .
C20 C 0.0161(4) 0.7429(3) 0.6911(2) 0.0563(11) Uani 1 1 d . . . . .
H20A H -0.0378 0.7049 0.6626 0.068 Uiso 1 1 calc R U . . .
H20B H -0.0360 0.7827 0.7120 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0915(5) 0.6901(4) 0.7436(2) 0.0798(15) Uani 1 1 d . . . . .
H21A H 0.1462 0.6527 0.7232 0.120 Uiso 1 1 calc R U . . .
H21B H 0.0369 0.6561 0.7668 0.120 Uiso 1 1 calc R U . . .
H21C H 0.1395 0.7279 0.7742 0.120 Uiso 1 1 calc R U . . .
C22 C 0.1212(4) 0.8807(3) 0.6719(2) 0.0559(11) Uani 1 1 d . . . . .
H22A H 0.2019 0.8973 0.6603 0.067 Uiso 1 1 calc R U . . .
H22B H 0.1246 0.8841 0.7197 0.067 Uiso 1 1 calc R U . . .
C23 C 0.0245(6) 0.9433(4) 0.6406(3) 0.0982(19) Uani 1 1 d . . . . .
H23A H 0.0292 0.9465 0.5938 0.147 Uiso 1 1 calc R U . . .
H23B H 0.0395 0.9994 0.6600 0.147 Uiso 1 1 calc R U . . .
H23C H -0.0566 0.9237 0.6479 0.147 Uiso 1 1 calc R U . . .
C24 C 0.3136(6) 0.4872(3) 0.4367(3) 0.0885(17) Uani 1 1 d . . . . .
H24A H 0.3122 0.4433 0.4027 0.106 Uiso 1 1 calc R U . . .
H24B H 0.3949 0.5141 0.4408 0.106 Uiso 1 1 calc R U . . .
C25 C 0.3004(8) 0.4451(5) 0.4981(3) 0.122(3) Uani 1 1 d . . . . .
H25A H 0.2147 0.4269 0.4974 0.146 Uiso 1 1 calc R U . . .
H25B H 0.3181 0.4864 0.5337 0.146 Uiso 1 1 calc R U . . .
C26 C 0.3797(8) 0.3712(6) 0.5119(5) 0.163(4) Uani 1 1 d . . . . .
H26A H 0.3436 0.3221 0.4879 0.245 Uiso 1 1 calc R U . . .
H26B H 0.3886 0.3590 0.5585 0.245 Uiso 1 1 calc R U . . .
H26C H 0.4598 0.3830 0.4986 0.245 Uiso 1 1 calc R U . . .
C27 C 0.1156(5) 0.5299(3) 0.3770(2) 0.0724(14) Uani 1 1 d . . . . .
C28 C 0.0216(6) 0.5927(4) 0.3579(2) 0.0827(16) Uani 1 1 d . . . . .
H28 H 0.0389 0.6502 0.3688 0.099 Uiso 1 1 calc R U . . .
C29 C -0.0917(7) 0.5734(5) 0.3248(4) 0.136(3) Uani 1 1 d . . . . .
H29A H -0.1115 0.5165 0.3133 0.163 Uiso 1 1 calc R U . . .
H29B H -0.1494 0.6170 0.3137 0.163 Uiso 1 1 calc R U . . .
C30 C 0.2096(7) 0.3404(5) 0.0896(4) 0.130(3) Uani 1 1 d . . . . .
H30A H 0.2039 0.4022 0.0889 0.156 Uiso 0.5 1 d R U P A 1
H30B H 0.2958 0.3262 0.0897 0.156 Uiso 0.5 1 d R U P A 1
H30C H 0.2243 0.4000 0.1007 0.156 Uiso 0.5 1 d R U P B 2
H30D H 0.2702 0.3217 0.0618 0.156 Uiso 0.5 1 d R U P B 2
Cl2 Cl 0.1353(6) 0.3058(6) 0.0148(4) 0.208(3) Uani 0.5 1 d . U P C 1
Cl3 Cl 0.1704(7) 0.3094(7) 0.1621(5) 0.197(3) Uani 0.6 1 d . U P C 1
Cl2' Cl 0.0646(6) 0.3321(5) 0.0461(4) 0.195(3) Uani 0.5 1 d . U P C 2
Cl3' Cl 0.2278(9) 0.2834(10) 0.1602(7) 0.186(4) Uani 0.4 1 d . U P C 2


_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 C15 1.850(4) . ?
Si1 C14 1.853(4) . ?
Si1 C1 1.876(4) . ?
Si1 C13 1.879(4) . ?
N1 C3 1.339(5) . ?
N1 C17 1.470(5) . ?
N1 C18 1.470(5) . ?
N2 C11 1.345(5) . ?
N2 C22 1.459(5) . ?
N2 C20 1.467(5) . ?
N3 C27 1.307(6) . ?
N3 C7 1.445(5) . ?
N3 C24 1.521(6) . ?
O1 C27 1.259(6) . ?
C1 C2 1.364(5) . ?
C1 C6 1.437(5) . ?
C2 C3 1.434(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.419(5) . ?
C4 C5 1.355(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.428(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.411(5) . ?
C7 C8 1.410(5) . ?
C8 C9 1.425(5) . ?
C8 C13 1.441(5) . ?
C9 C10 1.356(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.420(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.428(5) . ?
C12 C13 1.367(5) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.510(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.495(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.503(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.509(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.432(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.439(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.428(8) . ?
C28 C29 1.361(8) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9300 . ?
C29 H29B 0.9300 . ?
C30 Cl3 1.657(11) . ?
C30 Cl3' 1.677(14) . ?
C30 Cl2' 1.711(9) . ?
C30 Cl2 1.718(10) . ?
C30 H30A 0.9592 . ?
C30 H30B 0.9602 . ?
C30 H30C 0.9591 . ?
C30 H30D 0.9633 . ?

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
C15 Si1 C14 110.3(2) . . ?
C15 Si1 C1 110.84(18) . . ?
C14 Si1 C1 110.79(19) . . ?
C15 Si1 C13 111.51(17) . . ?
C14 Si1 C13 110.60(19) . . ?
C1 Si1 C13 102.60(16) . . ?
C3 N1 C17 121.9(3) . . ?
C3 N1 C18 122.6(3) . . ?
C17 N1 C18 115.4(3) . . ?
C11 N2 C22 123.1(3) . . ?
C11 N2 C20 121.5(3) . . ?
C22 N2 C20 115.4(3) . . ?
C27 N3 C7 125.4(4) . . ?
C27 N3 C24 117.9(4) . . ?
C7 N3 C24 116.1(4) . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 Si1 118.8(3) . . ?
C6 C1 Si1 121.0(3) . . ?
C1 C2 C3 122.8(3) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
N1 C3 C4 121.5(3) . . ?
N1 C3 C2 122.0(4) . . ?
C4 C3 C2 116.6(3) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 123.2(4) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 C1 123.3(3) . . ?
C5 C6 C1 116.3(3) . . ?
C8 C7 C6 128.8(3) . . ?
C8 C7 N3 116.0(3) . . ?
C6 C7 N3 115.1(3) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 C13 123.2(3) . . ?
C9 C8 C13 116.6(3) . . ?
C10 C9 C8 122.9(4) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
N2 C11 C10 121.0(3) . . ?
N2 C11 C12 122.3(3) . . ?
C10 C11 C12 116.7(3) . . ?
C13 C12 C11 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 Si1 119.1(3) . . ?
C8 C13 Si1 120.9(3) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C16 111.9(4) . . ?
N1 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
N1 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N1 C18 C19 112.1(4) . . ?
N1 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N1 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 112.0(4) . . ?
N2 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 112.4(4) . . ?
N2 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N2 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N3 117.1(5) . . ?
C25 C24 H24A 108.0 . . ?
N3 C24 H24A 108.0 . . ?
C25 C24 H24B 108.0 . . ?
N3 C24 H24B 108.0 . . ?
H24A C24 H24B 107.3 . . ?
C24 C25 C26 114.3(7) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 N3 118.3(6) . . ?
O1 C27 C28 123.5(5) . . ?
N3 C27 C28 118.2(5) . . ?
C29 C28 C27 123.7(6) . . ?
C29 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
Cl3' C30 Cl2' 114.0(6) . . ?
Cl3 C30 Cl2 123.7(7) . . ?
Cl3 C30 H30A 106.2 . . ?
Cl2 C30 H30A 106.0 . . ?
Cl3 C30 H30B 106.8 . . ?
Cl2 C30 H30B 106.3 . . ?
H30A C30 H30B 106.9 . . ?
Cl3' C30 H30C 107.8 . . ?
Cl2' C30 H30C 108.0 . . ?
Cl3' C30 H30D 109.2 . . ?
Cl2' C30 H30D 108.9 . . ?
H30C C30 H30D 108.8 . . ?

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
C15 Si1 C1 C2 -64.6(3) . . . . ?
C14 Si1 C1 C2 58.2(4) . . . . ?
C13 Si1 C1 C2 176.3(3) . . . . ?
C15 Si1 C1 C6 114.9(3) . . . . ?
C14 Si1 C1 C6 -122.3(3) . . . . ?
C13 Si1 C1 C6 -4.2(3) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
Si1 C1 C2 C3 179.6(3) . . . . ?
C17 N1 C3 C4 -1.4(6) . . . . ?
C18 N1 C3 C4 174.9(4) . . . . ?
C17 N1 C3 C2 178.5(4) . . . . ?
C18 N1 C3 C2 -5.2(6) . . . . ?
C1 C2 C3 N1 175.7(4) . . . . ?
C1 C2 C3 C4 -4.3(6) . . . . ?
N1 C3 C4 C5 -174.8(4) . . . . ?
C2 C3 C4 C5 5.3(6) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C4 C5 C6 C7 177.4(4) . . . . ?
C4 C5 C6 C1 -2.3(6) . . . . ?
C2 C1 C6 C7 -176.4(4) . . . . ?
Si1 C1 C6 C7 4.1(5) . . . . ?
C2 C1 C6 C5 3.3(5) . . . . ?
Si1 C1 C6 C5 -176.2(3) . . . . ?
C5 C6 C7 C8 179.4(4) . . . . ?
C1 C6 C7 C8 -0.9(6) . . . . ?
C5 C6 C7 N3 0.5(5) . . . . ?
C1 C6 C7 N3 -179.8(3) . . . . ?
C27 N3 C7 C8 93.3(5) . . . . ?
C24 N3 C7 C8 -95.7(4) . . . . ?
C27 N3 C7 C6 -87.6(5) . . . . ?
C24 N3 C7 C6 83.3(5) . . . . ?
C6 C7 C8 C9 177.1(4) . . . . ?
N3 C7 C8 C9 -4.0(5) . . . . ?
C6 C7 C8 C13 -1.6(6) . . . . ?
N3 C7 C8 C13 177.3(3) . . . . ?
C7 C8 C9 C10 -178.6(4) . . . . ?
C13 C8 C9 C10 0.2(6) . . . . ?
C8 C9 C10 C11 1.1(7) . . . . ?
C22 N2 C11 C10 -178.0(4) . . . . ?
C20 N2 C11 C10 0.7(6) . . . . ?
C22 N2 C11 C12 1.2(6) . . . . ?
C20 N2 C11 C12 179.9(4) . . . . ?
C9 C10 C11 N2 177.5(4) . . . . ?
C9 C10 C11 C12 -1.8(6) . . . . ?
N2 C11 C12 C13 -177.9(4) . . . . ?
C10 C11 C12 C13 1.3(6) . . . . ?
C11 C12 C13 C8 -0.1(6) . . . . ?
C11 C12 C13 Si1 177.6(3) . . . . ?
C7 C8 C13 C12 178.1(4) . . . . ?
C9 C8 C13 C12 -0.7(5) . . . . ?
C7 C8 C13 Si1 0.4(5) . . . . ?
C9 C8 C13 Si1 -178.3(3) . . . . ?
C15 Si1 C13 C12 65.7(3) . . . . ?
C14 Si1 C13 C12 -57.4(4) . . . . ?
C1 Si1 C13 C12 -175.6(3) . . . . ?
C15 Si1 C13 C8 -116.6(3) . . . . ?
C14 Si1 C13 C8 120.3(3) . . . . ?
C1 Si1 C13 C8 2.1(3) . . . . ?
C3 N1 C17 C16 -89.5(5) . . . . ?
C18 N1 C17 C16 94.0(5) . . . . ?
C3 N1 C18 C19 -84.9(5) . . . . ?
C17 N1 C18 C19 91.6(5) . . . . ?
C11 N2 C20 C21 86.1(5) . . . . ?
C22 N2 C20 C21 -95.1(4) . . . . ?
C11 N2 C22 C23 90.0(5) . . . . ?
C20 N2 C22 C23 -88.8(5) . . . . ?
C27 N3 C24 C25 -87.6(7) . . . . ?
C7 N3 C24 C25 100.7(6) . . . . ?
N3 C24 C25 C26 169.3(6) . . . . ?
C7 N3 C27 O1 170.4(4) . . . . ?
C24 N3 C27 O1 -0.4(6) . . . . ?
C7 N3 C27 C28 -13.1(6) . . . . ?
C24 N3 C27 C28 176.1(4) . . . . ?
O1 C27 C28 C29 1.3(9) . . . . ?
N3 C27 C28 C29 -175.1(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30C Cl1 0.96 2.60 3.405(7) 142.1 .
C22 H22A Cl1 0.97 2.69 3.624(4) 162.4 4_576
C21 H21B Cl3 0.96 2.87 3.622(9) 135.7 3_566
C20 H20A O1 0.97 2.55 3.400(5) 146.2 3_566
C18 H18B Cl1 0.97 2.66 3.573(4) 157.7 2_655
C17 H17B Cl1 0.97 2.85 3.711(5) 149.0 .
C12 H12 Cl1 0.93 2.94 3.799(4) 154.7 4_576
C10 H10 O1 0.93 2.38 3.281(5) 162.5 3_566
C4 H4 Cl1 0.93 2.71 3.602(4) 161.3 .
C2 H2 Cl1 0.93 2.85 3.754(4) 165.6 2_655

_refine_diff_density_max         0.739
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_xqs_p_sirhd_3rd_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2132279'
loop_
_audit_author_name
_audit_author_address
'Qingshuang Xu'
;ECUST
China
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_audit_creation_date             2021-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C23 H32 Cl N2 Si, Cl, C0.5 H Cl1.2, C H2 Cl2, C0.5 H Cl0.8'
_chemical_formula_sum            'C25 H36 Cl6 N2 Si'
_chemical_formula_weight         605.35
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.2241(9)
_cell_length_b                   9.0072(3)
_cell_length_c                   30.4536(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6096.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    272(2)
_cell_measurement_theta_max      67.92
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    5.646
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1535 before and 0.0773 after correction. The Ratio of minimum to maximum transmission is 0.5941. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            54262
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.298
_diffrn_reflns_theta_min         2.902
_diffrn_ambient_temperature      272.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3797
_reflns_number_total             5562
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5562
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0568
_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)+(0.0863P)²+2.3318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1648
_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. Restrained distances
 Cl7-C00Y \\sim Cl1-C5
 with sigma of 0.02
 Cl6-C00Y \\sim Cl2-C5
 with sigma of 0.02
 Cl5-C18 \\sim Cl04-C00W
 with sigma of 0.02
 Cl05-C00W \\sim Cl0A-C18
 with sigma of 0.02
 Cl2-Cl1 \\sim Cl7-Cl6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl7 \\sim Cl1 \\sim Cl6 \\sim Cl2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C00Y \\sim C5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Cl5 \\sim Cl04 \\sim Cl05 \\sim Cl0A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C18 \\sim C00W: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Others
 Fixed Sof: Cl04(0.5) Cl05(0.7) Cl6(0.6) Cl7(0.6) C00W(0.5) H0AA(0.5) HC(0.5)
 C00Y(0.6) HF(0.6) H1AA(0.6) Cl1(0.4) Cl2(0.4) C5(0.4) H5A(0.4) H5B(0.4)
 Cl0A(0.3) Cl5(0.5) C18(0.5) H18A(0.5) H18B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00P(H00G,H00K), C00Q(H00M,H00N), C00S(H00S,H00T), C00W(H0AA,
 HC), C00Y(HF,H1AA), C5(H5A,H5B), C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L), C00O(H00O)
5.c Idealised Me refined as rotating group:
 C00N(H00C,H00D,H00E), C00R(H00P,H00Q,H00R), C00T(H00U,H00V,H00W), C00U(H00X,
 H00Y,H), C00V(H00Z,HA,HB), C00X(H00,HD,HE)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl01 Cl 0.16607(3) 0.36855(9) 0.65318(3) 0.0640(2) Uani 1 1 d . . . . .
Cl3 Cl 0.54253(5) 1.17669(10) 0.58808(3) 0.0771(3) Uani 1 1 d . . . . .
Si02 Si 0.38751(4) 0.37577(8) 0.65987(2) 0.0456(2) Uani 1 1 d . . . . .
Cl04 Cl 0.5004(5) 0.8596(8) 0.6834(3) 0.108(2) Uani 0.5 1 d D U P A 1
Cl05 Cl 0.62973(18) 0.8420(4) 0.67304(14) 0.1108(10) Uani 0.7 1 d D U P A 1
Cl6 Cl 0.63187(15) 1.5624(3) 0.58521(8) 0.1269(9) Uani 0.6 1 d D U P B 1
Cl7 Cl 0.6059(3) 1.5461(6) 0.49087(13) 0.180(3) Uani 0.6 1 d D U P B 1
N008 N 0.33752(12) 0.7343(3) 0.79017(8) 0.0561(6) Uani 1 1 d . . . . .
N009 N 0.35773(14) 0.0265(3) 0.52553(8) 0.0634(7) Uani 1 1 d . . . . .
C00A C 0.33821(13) 0.2776(3) 0.61984(9) 0.0468(6) Uani 1 1 d . . . . .
C00B C 0.26923(12) 0.4603(3) 0.68950(9) 0.0455(6) Uani 1 1 d . . . . .
C00C C 0.33286(12) 0.4781(3) 0.69507(9) 0.0456(6) Uani 1 1 d . . . . .
C00D C 0.27367(13) 0.2884(3) 0.62217(9) 0.0484(6) Uani 1 1 d . . . . .
C00E C 0.24446(13) 0.3724(3) 0.65488(9) 0.0453(6) Uani 1 1 d . . . . .
C00F C 0.35403(14) 0.5683(3) 0.72796(9) 0.0497(7) Uani 1 1 d . . . . .
H00F H 0.395446 0.579860 0.730723 0.060 Uiso 1 1 calc R . . . .
C00G C 0.31605(14) 0.6456(3) 0.75825(9) 0.0495(7) Uani 1 1 d . . . . .
C00H C 0.36476(14) 0.1907(3) 0.58822(9) 0.0513(7) Uani 1 1 d . . . . .
H00H H 0.406497 0.183330 0.587766 0.062 Uiso 1 1 calc R . . . .
C00I C 0.25360(14) 0.6227(3) 0.75250(10) 0.0554(7) Uani 1 1 d . . . . .
H00I H 0.226719 0.668115 0.771672 0.066 Uiso 1 1 calc R . . . .
C00J C 0.23209(13) 0.5364(3) 0.71973(10) 0.0547(7) Uani 1 1 d . . . . .
H00J H 0.190616 0.526495 0.716937 0.066 Uiso 1 1 calc R . . . .
C00K C 0.33104(15) 0.1115(3) 0.55612(10) 0.0557(7) Uani 1 1 d . . . . .
C00L C 0.24055(15) 0.2088(3) 0.58960(10) 0.0596(8) Uani 1 1 d . . . . .
H00L H 0.198756 0.213423 0.590135 0.072 Uiso 1 1 calc R . . . .
C00M C 0.40193(15) 0.7653(4) 0.79691(11) 0.0636(8) Uani 1 1 d . . . . .
H00A H 0.425722 0.689993 0.782163 0.076 Uiso 1 1 calc R . . . .
H00B H 0.411098 0.760928 0.828023 0.076 Uiso 1 1 calc R . . . .
C00N C 0.42876(15) 0.2375(4) 0.69291(11) 0.0648(8) Uani 1 1 d . . . . .
H00C H 0.448853 0.286527 0.716751 0.097 Uiso 1 1 calc GR . . . .
H00D H 0.457925 0.188330 0.674768 0.097 Uiso 1 1 calc GR . . . .
H00E H 0.400960 0.165774 0.704387 0.097 Uiso 1 1 calc GR . . . .
C00O C 0.26758(16) 0.1267(4) 0.55795(11) 0.0634(8) Uani 1 1 d . . . . .
H00O H 0.243996 0.079362 0.536968 0.076 Uiso 1 1 calc R . . . .
C00P C 0.42311(17) 0.0022(4) 0.52361(11) 0.0677(9) Uani 1 1 d . . . . .
H00G H 0.443640 0.090743 0.533813 0.081 Uiso 1 1 calc R . . . .
H00K H 0.434943 -0.014948 0.493370 0.081 Uiso 1 1 calc R . . . .
C00Q C 0.29796(16) 0.8059(4) 0.82248(10) 0.0625(8) Uani 1 1 d . . . . .
H00M H 0.260406 0.833106 0.808376 0.075 Uiso 1 1 calc R . . . .
H00N H 0.316901 0.896216 0.832971 0.075 Uiso 1 1 calc R . . . .
C00R C 0.44005(16) 0.5033(4) 0.63126(12) 0.0729(10) Uani 1 1 d . . . . .
H00P H 0.461588 0.561259 0.652539 0.109 Uiso 1 1 calc GR . . . .
H00Q H 0.417674 0.568185 0.612306 0.109 Uiso 1 1 calc GR . . . .
H00R H 0.468054 0.446519 0.614121 0.109 Uiso 1 1 calc GR . . . .
C00S C 0.32261(19) -0.0490(4) 0.49115(12) 0.0777(10) Uani 1 1 d . . . . .
H00S H 0.285524 -0.086901 0.503677 0.093 Uiso 1 1 calc R . . . .
H00T H 0.345402 -0.132628 0.479895 0.093 Uiso 1 1 calc R . . . .
C00T C 0.28493(19) 0.7064(5) 0.86075(12) 0.0850(11) Uani 1 1 d . . . . .
H00U H 0.259576 0.757551 0.881301 0.128 Uiso 1 1 calc GR . . . .
H00V H 0.321993 0.679459 0.874849 0.128 Uiso 1 1 calc GR . . . .
H00W H 0.264887 0.618425 0.850614 0.128 Uiso 1 1 calc GR . . . .
C00U C 0.4422(2) -0.1278(5) 0.55113(15) 0.0904(12) Uani 1 1 d . . . . .
H00X H 0.484951 -0.141283 0.548565 0.136 Uiso 1 1 calc GR . . . .
H00Y H 0.421994 -0.215664 0.541145 0.136 Uiso 1 1 calc GR . . . .
H H 0.432031 -0.109520 0.581279 0.136 Uiso 1 1 calc GR . . . .
C00V C 0.41841(19) 0.9156(5) 0.77936(16) 0.0918(12) Uani 1 1 d . . . . .
H00Z H 0.459709 0.936584 0.786223 0.138 Uiso 1 1 calc GR . . . .
HA H 0.393074 0.989511 0.792558 0.138 Uiso 1 1 calc GR . . . .
HB H 0.412998 0.916897 0.748092 0.138 Uiso 1 1 calc GR . . . .
C00W C 0.5634(6) 0.870(3) 0.6497(6) 0.116(8) Uani 0.5 1 d D U P A 1
H0AA H 0.558622 0.797429 0.626371 0.139 Uiso 0.5 1 calc R . P A 1
HC H 0.563879 0.967214 0.636100 0.139 Uiso 0.5 1 calc R . P A 1
C00X C 0.3082(3) 0.0553(6) 0.45426(14) 0.1167(18) Uani 1 1 d . . . . .
H00 H 0.284593 0.004437 0.432554 0.175 Uiso 1 1 calc GR . . . .
HD H 0.344881 0.089976 0.441167 0.175 Uiso 1 1 calc GR . . . .
HE H 0.285836 0.138339 0.465427 0.175 Uiso 1 1 calc GR . . . .
C00Y C 0.5864(3) 1.4997(7) 0.54385(19) 0.0766(17) Uani 0.6 1 d D U P B 1
HF H 0.546083 1.536689 0.549233 0.092 Uiso 0.6 1 calc R . P B 1
H1AA H 0.584705 1.392324 0.545764 0.092 Uiso 0.6 1 calc R . P B 1
Cl1 Cl 0.5584(4) 1.5871(15) 0.5095(6) 0.404(10) Uani 0.4 1 d D U P C 2
Cl2 Cl 0.6628(3) 1.4939(9) 0.5534(3) 0.245(3) Uani 0.4 1 d D U P C 2
C5 C 0.6295(7) 1.516(3) 0.4997(4) 0.103(7) Uani 0.4 1 d D U P C 2
H5A H 0.653031 1.583168 0.481886 0.124 Uiso 0.4 1 calc R . P C 2
H5B H 0.626900 1.420601 0.484797 0.124 Uiso 0.4 1 calc R . P C 2
Cl0A Cl 0.6294(5) 0.7876(15) 0.6585(5) 0.211(6) Uani 0.3 1 d D U P D 2
Cl5 Cl 0.5090(5) 0.8539(10) 0.6886(3) 0.121(3) Uani 0.5 1 d D U P D 2
C18 C 0.5599(5) 0.842(3) 0.6455(4) 0.071(4) Uani 0.5 1 d D U P D 2
H18A H 0.543882 0.772602 0.623982 0.085 Uiso 0.5 1 calc R . P D 2
H18B H 0.562357 0.938129 0.631471 0.085 Uiso 0.5 1 calc R . P D 2


_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
Cl01 C00E 1.743(3) . ?
Si02 C00A 1.862(3) . ?
Si02 C00C 1.864(3) . ?
Si02 C00N 1.845(3) . ?
Si02 C00R 1.855(3) . ?
Cl04 C00W 1.738(12) . ?
Cl05 C00W 1.656(13) . ?
Cl6 C00Y 1.710(7) . ?
Cl7 C00Y 1.722(7) . ?
N008 C00G 1.346(4) . ?
N008 C00M 1.473(4) . ?
N008 C00Q 1.469(4) . ?
N009 C00K 1.343(4) . ?
N009 C00P 1.471(5) . ?
N009 C00S 1.473(4) . ?
C00A C00D 1.439(4) . ?
C00A C00H 1.374(4) . ?
C00B C00C 1.433(4) . ?
C00B C00E 1.429(4) . ?
C00B C00J 1.413(4) . ?
C00C C00F 1.373(4) . ?
C00D C00E 1.409(4) . ?
C00D C00L 1.429(4) . ?
C00F C00G 1.431(4) . ?
C00G C00I 1.414(4) . ?
C00H C00K 1.423(4) . ?
C00I C00J 1.353(4) . ?
C00K C00O 1.418(5) . ?
C00L C00O 1.355(5) . ?
C00M C00V 1.501(5) . ?
C00P C00U 1.501(5) . ?
C00Q C00T 1.499(5) . ?
C00S C00X 1.500(6) . ?
Cl1 C5 1.732(15) . ?
Cl2 C5 1.805(15) . ?
Cl0A C18 1.669(12) . ?
Cl5 C18 1.735(11) . ?

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
C00A Si02 C00C 103.17(13) . . ?
C00N Si02 C00A 109.20(14) . . ?
C00N Si02 C00C 110.12(14) . . ?
C00N Si02 C00R 111.19(17) . . ?
C00R Si02 C00A 110.90(15) . . ?
C00R Si02 C00C 111.96(15) . . ?
C00G N008 C00M 123.9(2) . . ?
C00G N008 C00Q 122.2(3) . . ?
C00Q N008 C00M 113.9(2) . . ?
C00K N009 C00P 123.3(3) . . ?
C00K N009 C00S 121.5(3) . . ?
C00P N009 C00S 115.2(3) . . ?
C00D C00A Si02 121.5(2) . . ?
C00H C00A Si02 118.5(2) . . ?
C00H C00A C00D 120.1(3) . . ?
C00E C00B C00C 122.0(2) . . ?
C00J C00B C00C 116.4(3) . . ?
C00J C00B C00E 121.6(3) . . ?
C00B C00C Si02 121.3(2) . . ?
C00F C00C Si02 119.3(2) . . ?
C00F C00C C00B 119.4(3) . . ?
C00E C00D C00A 122.0(3) . . ?
C00E C00D C00L 121.5(3) . . ?
C00L C00D C00A 116.4(3) . . ?
C00B C00E Cl01 114.7(2) . . ?
C00D C00E Cl01 115.4(2) . . ?
C00D C00E C00B 129.9(3) . . ?
C00C C00F C00G 123.8(3) . . ?
N008 C00G C00F 123.0(3) . . ?
N008 C00G C00I 121.6(3) . . ?
C00I C00G C00F 115.4(3) . . ?
C00A C00H C00K 122.7(3) . . ?
C00J C00I C00G 121.5(3) . . ?
C00I C00J C00B 123.6(3) . . ?
N009 C00K C00H 122.0(3) . . ?
N009 C00K C00O 121.4(3) . . ?
C00O C00K C00H 116.6(3) . . ?
C00O C00L C00D 122.7(3) . . ?
N008 C00M C00V 111.0(3) . . ?
C00L C00O C00K 121.4(3) . . ?
N009 C00P C00U 112.0(3) . . ?
N008 C00Q C00T 111.9(3) . . ?
N009 C00S C00X 110.9(3) . . ?
Cl05 C00W Cl04 117.1(11) . . ?
Cl6 C00Y Cl7 117.4(4) . . ?
Cl1 C5 Cl2 105.0(9) . . ?
Cl0A C18 Cl5 116.2(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
