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

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

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc2qgtnp
_database_code_depnum_ccdc_archive 'CCDC 2516693'
loop_
_audit_author_name
_audit_author_address
zhangyanbo
;zzu
China
;
_audit_update_record             
;
2025-12-17 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;
_audit_creation_date             2025-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H33 Br2 N O3, C H2 Cl2'
_chemical_formula_sum            'C40 H35 Br2 Cl2 N O3'
_chemical_formula_weight         808.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Br Cl'
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'
Br Br -0.6763 1.2805 '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'
O O 0.0492 0.0322 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   9.10830(10)
_cell_length_b                   12.79910(10)
_cell_length_c                   30.4943(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3554.97(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16692
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5510
_cell_measurement_theta_min      2.8890
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.128a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21865
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.870
_diffrn_reflns_theta_min         2.898
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -37.00   0.50    0.05    -- -107.58  61.00  60.00   50
  2  ω    -64.00 -35.00   0.50    0.05    -- -107.58  61.00 -60.00   58
  3  ω    -60.00 -35.00   0.50    0.05    -- -107.58  61.00 -90.00   50
  4  ω     35.00 102.00   0.50    0.05    --  106.95 -95.00   0.00  134
  5  ω     52.00  78.00   0.50    0.05    --  106.95 -82.00  84.00   52
  6  ω     35.00  67.00   0.50    0.05    --  106.95 -61.00 120.00   64
  7  ω     34.00  67.00   0.50    0.05    --  106.95 -61.00 150.00   66
  8  ω     35.00  64.00   0.50    0.05    --  106.95 -61.00  60.00   58
  9  ω     41.00  67.00   0.50    0.05    --  106.95 -61.00  30.00   52
 10  ω     42.00  67.00   0.50    0.05    --  106.95 -61.00   0.00   50
 11  ω     35.00  61.00   0.50    0.05    --  106.95 -61.00-180.00   52
 12  ω     38.00  68.00   0.50    0.05    --  106.95 -61.00-120.00   60
 13  ω    -24.00  22.00   0.50    0.05    --   45.74 -19.00 120.00   92
 14  ω    -15.00  14.00   0.50    0.05    --   45.74 -19.00 150.00   58
 15  ω    -29.00  14.00   0.50    0.05    --   45.74 -19.00  90.00   86
 16  ω    -23.00   3.00   0.50    0.05    --   45.74 -19.00-180.00   52
 17  ω   -120.00 -84.00   0.50    0.05    --  -46.36 -40.00-101.00   72
 18  ω   -168.00 -92.00   0.50    0.05    -- -107.58 -40.00-101.00  152
 19  ω   -174.00-148.00   0.50    0.05    -- -107.58 -15.00 150.00   52
 20  ω   -131.00 -91.00   0.50    0.05    -- -107.58 -15.00 150.00   80
 21  ω   -109.00 -36.00   0.50    0.05    -- -107.58 125.00  90.00  146
 22  ω    -87.00 -24.00   0.50    0.05    --  -46.36 125.00 -83.00  126
 23  ω   -102.00 -35.00   0.50    0.05    -- -107.58 125.00 -83.00  134
 24  ω    -26.00  26.00   0.50    0.05    --   45.86 -57.00  90.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0899560000
_diffrn_orient_matrix_UB_12      -0.0553630000
_diffrn_orient_matrix_UB_13      -0.0359652000
_diffrn_orient_matrix_UB_21      -0.1427031000
_diffrn_orient_matrix_UB_22      0.0248855000
_diffrn_orient_matrix_UB_23      0.0250512000
_diffrn_orient_matrix_UB_31      -0.0137110000
_diffrn_orient_matrix_UB_32      0.1038076000
_diffrn_orient_matrix_UB_33      -0.0251552000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name 4257.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                7011
_reflns_number_total             7226
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 2933 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.064
_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)+(0.0419P)²+1.5217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0718
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl2-C41 \\sim Cl2A-C41
 with sigma of 0.02
3. Others
 Sof(H41C)=Sof(H41D)=Sof(Cl2A)=1-FVAR(1)
 Sof(Cl2)=Sof(H41A)=Sof(H41B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C41(H41C,H41D)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1A), C5(H5), C18(H18), C20(H20), C30(H30), C13(H13), C12(H12), C19(H19),
 C6(H6), C40(H40), C21(H21), C10(H10), C36(H36), C9(H9), C33(H33), C37(H37),
 C38(H38), C2(H2), C39(H39), C3(H3)
4.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br2 Br 0.16571(4) 0.77567(2) 0.42512(2) 0.02407(9) Uani 1 1 d . . . . .
Br1 Br 0.17546(4) 0.00451(3) 0.50639(2) 0.02948(10) Uani 1 1 d . . . . .
Cl1 Cl 0.47444(14) 0.11120(10) 0.59290(6) 0.0655(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7073(13) -0.0125(3) 0.6256(3) 0.075(2) Uani 0.65(2) 1 d D . P A 1
O3 O 0.2894(2) 0.61610(17) 0.64174(6) 0.0165(4) Uani 1 1 d . . . . .
O1 O 0.1036(2) 0.47127(17) 0.60657(7) 0.0187(4) Uani 1 1 d . . . . .
H1 H 0.103667 0.532874 0.616077 0.028 Uiso 1 1 calc R U . . .
O2 O 0.7116(3) 0.33018(18) 0.60060(8) 0.0239(5) Uani 1 1 d . . . . .
N1 N 0.4845(3) 0.3998(2) 0.59257(8) 0.0171(5) Uani 1 1 d . . . . .
H1A H 0.465256 0.351894 0.572704 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6532(3) 0.4841(2) 0.64119(9) 0.0164(6) Uani 1 1 d . . . . .
C5 C 0.2687(4) 0.2164(3) 0.50388(10) 0.0229(6) Uani 1 1 d . . . . .
H5 H 0.317695 0.196938 0.477620 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7932(3) 0.4916(3) 0.66003(10) 0.0201(6) Uani 1 1 d . . . . .
H18 H 0.866122 0.441229 0.653015 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6230(3) 0.3985(2) 0.61060(9) 0.0175(6) Uani 1 1 d . . . . .
C20 C 0.7182(4) 0.6468(3) 0.69788(10) 0.0211(6) Uani 1 1 d . . . . .
H20 H 0.741687 0.703444 0.716763 0.025 Uiso 1 1 calc R U . . .
C24 C 0.2386(3) 0.6327(2) 0.68463(10) 0.0146(6) Uani 1 1 d . . . . .
C8 C 0.2148(3) 0.5378(2) 0.54017(10) 0.0167(6) Uani 1 1 d . . . . .
C35 C 0.3290(4) 0.4563(2) 0.71636(9) 0.0179(5) Uani 1 1 d . . . . .
C34 C 0.2535(3) 0.5598(2) 0.71856(10) 0.0169(6) Uani 1 1 d . . . . .
C11 C 0.1846(4) 0.6782(2) 0.47210(9) 0.0192(6) Uani 1 1 d . . . . .
C1 C 0.2077(3) 0.3466(2) 0.55897(10) 0.0169(6) Uani 1 1 d . . . . .
C30 C 0.1102(4) 0.7497(2) 0.73236(10) 0.0192(6) Uani 1 1 d . . . . .
H30 H 0.059869 0.813684 0.737188 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3311(4) 0.6009(2) 0.52784(9) 0.0193(6) Uani 1 1 d . . . . .
H13 H 0.421782 0.595855 0.543089 0.023 Uiso 1 1 calc R U . . .
C12 C 0.3172(4) 0.6715(2) 0.49348(10) 0.0215(6) Uani 1 1 d . . . . .
H12 H 0.397532 0.714292 0.484944 0.026 Uiso 1 1 calc R U . . .
C19 C 0.8255(4) 0.5714(2) 0.68860(10) 0.0226(6) Uani 1 1 d . . . . .
H19 H 0.919597 0.575460 0.701931 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2794(4) 0.3176(3) 0.52029(10) 0.0199(6) Uani 1 1 d . . . . .
H6 H 0.336428 0.367805 0.504936 0.024 Uiso 1 1 calc R U . . .
C23 C 0.3992(3) 0.5444(2) 0.63255(9) 0.0153(6) Uani 1 1 d . . . . .
C4 C 0.1847(4) 0.1448(2) 0.52688(11) 0.0224(6) Uani 1 1 d . . . . .
C25 C 0.1673(4) 0.7299(2) 0.69049(9) 0.0177(5) Uani 1 1 d . . . . .
C7 C 0.2252(3) 0.4570(2) 0.57738(10) 0.0164(6) Uani 1 1 d . . . . .
C31 C 0.1236(4) 0.6802(3) 0.76719(10) 0.0198(6) Uani 1 1 d . . . . .
C14 C 0.3719(3) 0.4691(2) 0.60251(9) 0.0155(6) Uani 1 1 d . . . . .
C22 C 0.5435(3) 0.5578(2) 0.65147(9) 0.0162(6) Uani 1 1 d . . . . .
C40 C 0.2746(4) 0.3744(3) 0.69113(11) 0.0219(7) Uani 1 1 d . . . . .
H40 H 0.185961 0.383089 0.675112 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5799(4) 0.6404(2) 0.68020(10) 0.0183(6) Uani 1 1 d . . . . .
H21 H 0.508358 0.691657 0.687321 0.022 Uiso 1 1 calc R U . . .
C10 C 0.0662(4) 0.6163(3) 0.48330(11) 0.0216(6) Uani 1 1 d . . . . .
H10 H -0.023920 0.621779 0.467810 0.026 Uiso 1 1 calc R U . . .
C36 C 0.4559(4) 0.4402(3) 0.74135(11) 0.0226(7) Uani 1 1 d . . . . .
H36 H 0.491492 0.494128 0.759926 0.027 Uiso 1 1 calc R U . . .
C9 C 0.0816(4) 0.5459(2) 0.51764(10) 0.0200(6) Uani 1 1 d . . . . .
H9 H 0.001068 0.502984 0.525877 0.024 Uiso 1 1 calc R U . . .
C33 C 0.1954(3) 0.5868(3) 0.75993(10) 0.0192(6) Uani 1 1 d . . . . .
H33 H 0.206021 0.539041 0.783587 0.023 Uiso 1 1 calc R U . . .
C37 C 0.5299(4) 0.3451(3) 0.73900(12) 0.0290(8) Uani 1 1 d . . . . .
H37 H 0.616838 0.334973 0.755675 0.035 Uiso 1 1 calc R U . . .
C38 C 0.4782(4) 0.2658(3) 0.71273(12) 0.0317(8) Uani 1 1 d . . . . .
H38 H 0.530573 0.201824 0.710667 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1541(4) 0.8118(2) 0.65354(10) 0.0214(6) Uani 1 1 d . . . . .
C2 C 0.1219(3) 0.2733(3) 0.58057(10) 0.0214(6) Uani 1 1 d . . . . .
H2 H 0.070924 0.292591 0.606524 0.026 Uiso 1 1 calc R U . . .
C39 C 0.3493(4) 0.2798(3) 0.68929(11) 0.0284(7) Uani 1 1 d . . . . .
H39 H 0.311848 0.224412 0.671844 0.034 Uiso 1 1 calc R U . . .
C27 C 0.0625(4) 0.7687(3) 0.61512(12) 0.0295(7) Uani 1 1 d . . . . .
H27A H 0.116228 0.711674 0.600869 0.044 Uiso 1 1 calc R U . . .
H27B H 0.044401 0.824545 0.593830 0.044 Uiso 1 1 calc R U . . .
H27C H -0.031442 0.742318 0.626231 0.044 Uiso 1 1 calc R U . . .
C32 C 0.0652(4) 0.7069(3) 0.81205(11) 0.0287(7) Uani 1 1 d . . . . .
H32A H 0.144729 0.735178 0.830138 0.043 Uiso 1 1 calc R U . . .
H32B H 0.025762 0.643724 0.825891 0.043 Uiso 1 1 calc R U . . .
H32C H -0.012982 0.759094 0.809297 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1097(4) 0.1721(3) 0.56459(11) 0.0243(7) Uani 1 1 d . . . . .
H3 H 0.050487 0.122150 0.579397 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3055(4) 0.8465(3) 0.63706(12) 0.0282(7) Uani 1 1 d . . . . .
H28A H 0.364595 0.870932 0.661875 0.042 Uiso 1 1 calc R U . . .
H28B H 0.293717 0.903352 0.615823 0.042 Uiso 1 1 calc R U . . .
H28C H 0.354908 0.787378 0.622940 0.042 Uiso 1 1 calc R U . . .
C29 C 0.0757(5) 0.9106(3) 0.67016(13) 0.0360(9) Uani 1 1 d . . . . .
H29A H -0.026361 0.893655 0.677400 0.054 Uiso 1 1 calc R U . . .
H29B H 0.077789 0.964289 0.647275 0.054 Uiso 1 1 calc R U . . .
H29C H 0.125855 0.936667 0.696404 0.054 Uiso 1 1 calc R U . . .
C41 C 0.6633(6) 0.0914(3) 0.58855(16) 0.0464(10) Uani 1 1 d D . . . .
H41A H 0.717243 0.155747 0.596615 0.056 Uiso 0.65(2) 1 calc R U P A 1
H41B H 0.689975 0.071965 0.558152 0.056 Uiso 0.65(2) 1 calc R U P A 1
H41C H 0.681768 0.082360 0.556782 0.056 Uiso 0.35(2) 1 calc R U P A 2
H41D H 0.707953 0.159317 0.596523 0.056 Uiso 0.35(2) 1 calc R U P A 2
Cl2A Cl 0.7634(8) 0.0059(7) 0.6118(4) 0.056(2) Uani 0.35(2) 1 d D . P A 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
Br2 C11 1.907(3) . ?
Br1 C4 1.903(3) . ?
Cl1 C41 1.744(5) . ?
Cl2 C41 1.791(7) . ?
O3 C24 1.404(4) . ?
O3 C23 1.386(4) . ?
O1 H1 0.8400 . ?
O1 C7 1.432(3) . ?
O2 C16 1.229(4) . ?
N1 H1A 0.8800 . ?
N1 C16 1.376(4) . ?
N1 C14 1.389(4) . ?
C17 C18 1.402(4) . ?
C17 C16 1.465(4) . ?
C17 C22 1.409(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(5) . ?
C5 C4 1.384(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.402(5) . ?
C20 C21 1.373(5) . ?
C24 C34 1.400(4) . ?
C24 C25 1.415(4) . ?
C8 C13 1.384(4) . ?
C8 C7 1.538(4) . ?
C8 C9 1.398(4) . ?
C35 C34 1.494(4) . ?
C35 C40 1.392(5) . ?
C35 C36 1.400(5) . ?
C34 C33 1.411(4) . ?
C11 C12 1.375(5) . ?
C11 C10 1.381(5) . ?
C1 C6 1.398(4) . ?
C1 C7 1.529(4) . ?
C1 C2 1.388(4) . ?
C30 H30 0.9500 . ?
C30 C25 1.402(4) . ?
C30 C31 1.391(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(4) . ?
C12 H12 0.9500 . ?
C19 H19 0.9500 . ?
C6 H6 0.9500 . ?
C23 C14 1.352(4) . ?
C23 C22 1.445(4) . ?
C4 C3 1.382(5) . ?
C25 C26 1.543(4) . ?
C7 C14 1.548(4) . ?
C31 C33 1.381(5) . ?
C31 C32 1.507(4) . ?
C22 C21 1.413(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.389(5) . ?
C21 H21 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.389(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(5) . ?
C9 H9 0.9500 . ?
C33 H33 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.376(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(6) . ?
C26 C27 1.541(5) . ?
C26 C28 1.533(5) . ?
C26 C29 1.538(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C39 H39 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C3 H3 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 Cl2A 1.592(10) . ?

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
C23 O3 C24 121.8(2) . . ?
C7 O1 H1 109.5 . . ?
C16 N1 H1A 116.6 . . ?
C16 N1 C14 126.7(3) . . ?
C14 N1 H1A 116.6 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 C22 120.6(3) . . ?
C22 C17 C16 120.6(3) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
O2 C16 N1 120.8(3) . . ?
O2 C16 C17 124.5(3) . . ?
N1 C16 C17 114.6(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.3(3) . . ?
O3 C24 C25 113.7(3) . . ?
C34 C24 O3 123.8(3) . . ?
C34 C24 C25 122.5(3) . . ?
C13 C8 C7 123.0(3) . . ?
C13 C8 C9 119.2(3) . . ?
C9 C8 C7 117.8(3) . . ?
C40 C35 C34 122.0(3) . . ?
C40 C35 C36 119.0(3) . . ?
C36 C35 C34 119.1(3) . . ?
C24 C34 C35 127.0(3) . . ?
C24 C34 C33 117.5(3) . . ?
C33 C34 C35 115.5(3) . . ?
C12 C11 Br2 118.4(2) . . ?
C12 C11 C10 122.2(3) . . ?
C10 C11 Br2 119.4(2) . . ?
C6 C1 C7 120.5(3) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 C7 120.6(3) . . ?
C25 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C31 C30 C25 123.2(3) . . ?
C8 C13 H13 119.5 . . ?
C8 C13 C12 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
O3 C23 C22 119.8(3) . . ?
C14 C23 O3 118.4(3) . . ?
C14 C23 C22 121.5(3) . . ?
C5 C4 Br1 118.8(3) . . ?
C3 C4 Br1 119.3(3) . . ?
C3 C4 C5 121.9(3) . . ?
C24 C25 C26 122.7(3) . . ?
C30 C25 C24 116.4(3) . . ?
C30 C25 C26 120.9(3) . . ?
O1 C7 C8 109.0(2) . . ?
O1 C7 C1 105.4(2) . . ?
O1 C7 C14 110.3(2) . . ?
C8 C7 C14 110.6(2) . . ?
C1 C7 C8 110.1(2) . . ?
C1 C7 C14 111.3(2) . . ?
C30 C31 C32 121.1(3) . . ?
C33 C31 C30 118.3(3) . . ?
C33 C31 C32 120.6(3) . . ?
N1 C14 C7 117.7(3) . . ?
C23 C14 N1 117.8(3) . . ?
C23 C14 C7 124.4(3) . . ?
C17 C22 C23 118.5(3) . . ?
C17 C22 C21 118.2(3) . . ?
C21 C22 C23 123.4(3) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 C35 120.3(3) . . ?
C39 C40 H40 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.7(3) . . ?
C9 C10 H10 120.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C34 C33 H33 118.9 . . ?
C31 C33 C34 122.2(3) . . ?
C31 C33 H33 118.9 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
C27 C26 C25 110.7(3) . . ?
C28 C26 C25 111.5(3) . . ?
C28 C26 C27 110.0(3) . . ?
C28 C26 C29 106.7(3) . . ?
C29 C26 C25 110.7(3) . . ?
C29 C26 C27 107.1(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl1 C41 Cl2 106.3(5) . . ?
Cl1 C41 H41A 110.5 . . ?
Cl1 C41 H41B 110.5 . . ?
Cl1 C41 H41C 105.0 . . ?
Cl1 C41 H41D 105.0 . . ?
Cl2 C41 H41A 110.5 . . ?
Cl2 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
H41C C41 H41D 105.9 . . ?
Cl2A C41 Cl1 129.1(6) . . ?
Cl2A C41 H41C 105.0 . . ?
Cl2A C41 H41D 105.0 . . ?

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
Br2 C11 C12 C13 179.7(2) . . . . ?
Br2 C11 C10 C9 -179.8(2) . . . . ?
Br1 C4 C3 C2 177.1(2) . . . . ?
O3 C24 C34 C35 2.7(5) . . . . ?
O3 C24 C34 C33 -179.3(3) . . . . ?
O3 C24 C25 C30 178.2(3) . . . . ?
O3 C24 C25 C26 -2.9(4) . . . . ?
O3 C23 C14 N1 177.9(2) . . . . ?
O3 C23 C14 C7 -0.1(4) . . . . ?
O3 C23 C22 C17 -179.4(2) . . . . ?
O3 C23 C22 C21 1.4(4) . . . . ?
O1 C7 C14 N1 138.9(3) . . . . ?
O1 C7 C14 C23 -43.0(4) . . . . ?
C17 C18 C19 C20 -1.6(5) . . . . ?
C17 C22 C21 C20 -0.9(4) . . . . ?
C5 C4 C3 C2 -1.7(5) . . . . ?
C18 C17 C16 O2 1.5(5) . . . . ?
C18 C17 C16 N1 -177.7(3) . . . . ?
C18 C17 C22 C23 -177.6(3) . . . . ?
C18 C17 C22 C21 1.7(4) . . . . ?
C16 N1 C14 C23 0.8(5) . . . . ?
C16 N1 C14 C7 178.9(3) . . . . ?
C16 C17 C18 C19 179.5(3) . . . . ?
C16 C17 C22 C23 2.5(4) . . . . ?
C16 C17 C22 C21 -178.3(3) . . . . ?
C24 O3 C23 C14 124.9(3) . . . . ?
C24 O3 C23 C22 -61.6(4) . . . . ?
C24 C34 C33 C31 1.2(5) . . . . ?
C24 C25 C26 C27 63.3(4) . . . . ?
C24 C25 C26 C28 -59.5(4) . . . . ?
C24 C25 C26 C29 -178.1(3) . . . . ?
C8 C13 C12 C11 0.5(5) . . . . ?
C8 C7 C14 N1 -100.4(3) . . . . ?
C8 C7 C14 C23 77.6(3) . . . . ?
C35 C34 C33 C31 179.5(3) . . . . ?
C35 C40 C39 C38 0.4(5) . . . . ?
C35 C36 C37 C38 -1.0(5) . . . . ?
C34 C24 C25 C30 -0.6(5) . . . . ?
C34 C24 C25 C26 178.3(3) . . . . ?
C34 C35 C40 C39 178.8(3) . . . . ?
C34 C35 C36 C37 -178.5(3) . . . . ?
C11 C10 C9 C8 -0.3(5) . . . . ?
C1 C7 C14 N1 22.3(4) . . . . ?
C1 C7 C14 C23 -159.7(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C30 C25 C26 C27 -117.8(3) . . . . ?
C30 C25 C26 C28 119.4(3) . . . . ?
C30 C25 C26 C29 0.8(4) . . . . ?
C30 C31 C33 C34 -0.6(5) . . . . ?
C13 C8 C7 O1 130.0(3) . . . . ?
C13 C8 C7 C1 -114.9(3) . . . . ?
C13 C8 C7 C14 8.6(4) . . . . ?
C13 C8 C9 C10 0.1(5) . . . . ?
C12 C11 C10 C9 0.7(5) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C6 C5 C4 Br1 -177.3(2) . . . . ?
C6 C5 C4 C3 1.6(5) . . . . ?
C6 C1 C7 O1 160.7(3) . . . . ?
C6 C1 C7 C8 43.3(4) . . . . ?
C6 C1 C7 C14 -79.7(3) . . . . ?
C6 C1 C2 C3 1.4(5) . . . . ?
C23 O3 C24 C34 -22.1(4) . . . . ?
C23 O3 C24 C25 159.2(3) . . . . ?
C23 C22 C21 C20 178.3(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C25 C24 C34 C35 -178.6(3) . . . . ?
C25 C24 C34 C33 -0.6(5) . . . . ?
C25 C30 C31 C33 -0.7(5) . . . . ?
C25 C30 C31 C32 177.7(3) . . . . ?
C7 C8 C13 C12 178.9(3) . . . . ?
C7 C8 C9 C10 -179.0(3) . . . . ?
C7 C1 C6 C5 177.8(3) . . . . ?
C7 C1 C2 C3 -178.0(3) . . . . ?
C31 C30 C25 C24 1.3(5) . . . . ?
C31 C30 C25 C26 -177.7(3) . . . . ?
C14 N1 C16 O2 176.7(3) . . . . ?
C14 N1 C16 C17 -4.1(4) . . . . ?
C14 C23 C22 C17 -6.1(4) . . . . ?
C14 C23 C22 C21 174.7(3) . . . . ?
C22 C17 C18 C19 -0.4(5) . . . . ?
C22 C17 C16 O2 -178.6(3) . . . . ?
C22 C17 C16 N1 2.2(4) . . . . ?
C22 C23 C14 N1 4.5(4) . . . . ?
C22 C23 C14 C7 -173.5(3) . . . . ?
C40 C35 C34 C24 -67.4(4) . . . . ?
C40 C35 C34 C33 114.5(3) . . . . ?
C40 C35 C36 C37 3.3(5) . . . . ?
C21 C20 C19 C18 2.4(5) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C36 C35 C34 C24 114.4(3) . . . . ?
C36 C35 C34 C33 -63.7(4) . . . . ?
C36 C35 C40 C39 -3.0(5) . . . . ?
C36 C37 C38 C39 -1.6(5) . . . . ?
C9 C8 C13 C12 -0.2(5) . . . . ?
C9 C8 C7 O1 -51.0(3) . . . . ?
C9 C8 C7 C1 64.1(3) . . . . ?
C9 C8 C7 C14 -172.4(3) . . . . ?
C37 C38 C39 C40 1.9(5) . . . . ?
C2 C1 C6 C5 -1.5(5) . . . . ?
C2 C1 C7 O1 -20.0(4) . . . . ?
C2 C1 C7 C8 -137.4(3) . . . . ?
C2 C1 C7 C14 99.6(3) . . . . ?
C32 C31 C33 C34 -179.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.832
_oxdiff_exptl_absorpt_empirical_full_min 0.506
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2504636'
loop_
_audit_author_name
_audit_author_address
XieYichao
;ZZU
China
;
_audit_update_record             
;
2025-11-21 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;
_audit_creation_date             2025-11-20
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H40 N2 O2 Si, C H2 Cl2'
_chemical_formula_sum            'C40 H42 Cl2 N2 O2 Si'
_chemical_formula_weight         681.74
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H B N O Cl'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   11.91760(10)
_cell_length_b                   13.74860(10)
_cell_length_c                   22.4163(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3672.92(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16990
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7560
_cell_measurement_theta_min      3.7670
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    2.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.128a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19214
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.003
_diffrn_reflns_theta_min         3.772
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00 105.00   0.50    0.05    --  108.49 -95.00  30.00   70
  2  ω     27.00  56.00   0.50    0.05    --  108.49 -95.00  30.00   58
  3  ω     31.00  99.00   0.50    0.05    --  108.49 -94.00 -40.00  136
  4  ω    -10.00  81.00   0.50    0.05    --   39.33 -99.00-150.00  182
  5  ω     44.00  70.00   0.50    0.05    --  108.49 -69.00-160.00   52
  6  ω     38.00  63.00   0.50    0.05    --  108.49 -61.00 -30.00   50
  7  ω     34.00  60.00   0.50    0.05    --  108.49 -62.00  58.00   52
  8  ω     34.00  68.00   0.50    0.05    --  108.49 -61.00  90.00   68
  9  ω     35.00  62.00   0.50    0.05    --  108.49 -61.00 120.00   54
 10  ω    -44.00  14.00   0.50    0.05    --   39.33 -19.00  90.00  116
 11  ω     18.00 114.00   0.50    0.05    --   39.33  69.00 -27.00  192
 12  ω     77.00 162.00   0.50    0.05    --  108.49  69.00 -27.00  170
 13  ω    127.00 173.00   0.50    0.05    --  108.49  62.00-164.00   92
 14  ω    -87.00 -11.00   0.50    0.05    --  -39.33 -62.00  58.00  152
 15  ω   -136.00-101.00   0.50    0.05    -- -108.49 -45.00 -90.00   70
 16  ω   -173.00-141.00   0.50    0.05    -- -108.49 -45.00 -90.00   64
 17  ω   -172.00 -90.00   0.50    0.05    -- -108.49 -45.00-120.00  164
 18  ω    -66.00 -31.00   0.50    0.05    -- -108.49 125.00-150.00   70
 19  ω    -72.00 -47.00   0.50    0.05    -- -108.49  61.00  60.00   50
 20  ω   -170.00-104.00   0.50    0.05    -- -108.49 -45.00 120.00  132
 21  ω   -102.00 -48.00   0.50    0.05    --  -39.49-179.00 -60.00  108
 22  ω   -123.00 -95.00   0.50    0.05    --  -39.49-179.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1162534000
_diffrn_orient_matrix_UB_12      0.0062496000
_diffrn_orient_matrix_UB_13      -0.0297820000
_diffrn_orient_matrix_UB_21      -0.0300094000
_diffrn_orient_matrix_UB_22      0.0872870000
_diffrn_orient_matrix_UB_23      0.0400701000
_diffrn_orient_matrix_UB_31      0.0477929000
_diffrn_orient_matrix_UB_32      0.0700131000
_diffrn_orient_matrix_UB_33      -0.0472441000
_diffrn_oxdiff_digest_hkl        
;
4381af7beed11f4989608c0080560253b5ed18
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name cw.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                7125
_reflns_number_total             7228
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 3048 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7228
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+1.7415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-Cl2 \\sim C39-Cl2B
 with sigma of 0.02
3. Others
 Sof(H39C)=Sof(H39D)=Sof(Cl2B)=1-FVAR(1)
 Sof(H39A)=Sof(H39B)=Sof(Cl2)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C39(H39C,H39D)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C33(H33), C35(H35), C32(H32), C5(H5), C7(H7), C25(H25),
 C22(H22), C36(H36), C14(H14), C21(H21), C6(H6), C31(H31), C23(H23), C24(H24)
4.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C014(H01A,H01B,
 H01C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Si1 Si 0.66073(6) 0.63750(5) 0.45764(3) 0.01688(15) Uani 1 1 d . . . . .
Cl1 Cl 0.74479(10) 0.11756(8) 0.44303(6) 0.0724(4) Uani 1 1 d . . . . .
O1 O 0.65087(14) 0.66615(12) 0.32675(7) 0.0159(3) Uani 1 1 d . . . . .
O2 O 0.91940(15) 0.35791(13) 0.38148(8) 0.0211(4) Uani 1 1 d . . . . .
N1 N 0.80331(16) 0.48133(13) 0.40956(8) 0.0129(4) Uani 1 1 d . . . . .
N2 N 0.62437(18) 0.37097(15) 0.44447(9) 0.0187(4) Uani 1 1 d . . . . .
C12 C 0.6008(2) 0.83240(17) 0.20273(11) 0.0180(5) Uani 1 1 d . . . . .
H12 H 0.538659 0.859053 0.181833 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6744(2) 0.73084(16) 0.28026(10) 0.0143(4) Uani 1 1 d . . . . .
C1 C 0.71960(19) 0.58612(16) 0.33849(10) 0.0128(4) Uani 1 1 d . . . . .
C29 C 0.8041(2) 0.43878(16) 0.46860(10) 0.0142(4) Uani 1 1 d . . . . .
C8 C 0.7308(2) 0.53860(17) 0.22990(11) 0.0165(5) Uani 1 1 d . . . . .
H8 H 0.676559 0.586085 0.219128 0.020 Uiso 1 1 calc R U . . .
C15 C 0.7840(2) 0.75946(17) 0.26553(11) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.73539(18) 0.56372(16) 0.39702(10) 0.0126(4) Uani 1 1 d . . . . .
C30 C 0.7095(2) 0.38122(16) 0.48467(10) 0.0161(5) Uani 1 1 d . . . . .
C3 C 0.85892(19) 0.42650(16) 0.36691(10) 0.0145(4) Uani 1 1 d . . . . .
C4 C 0.83704(19) 0.45250(16) 0.30483(10) 0.0134(4) Uani 1 1 d . . . . .
C9 C 0.76113(18) 0.52718(16) 0.29022(10) 0.0125(4) Uani 1 1 d . . . . .
C34 C 0.7081(2) 0.33705(16) 0.54207(11) 0.0180(5) Uani 1 1 d . . . . .
C33 C 0.6119(2) 0.28260(18) 0.55786(11) 0.0224(5) Uani 1 1 d . . . . .
H33 H 0.607014 0.252628 0.595960 0.027 Uiso 1 1 calc R U . . .
C35 C 0.8021(2) 0.34908(17) 0.58001(10) 0.0198(5) Uani 1 1 d . . . . .
H35 H 0.802287 0.319383 0.618280 0.024 Uiso 1 1 calc R U . . .
C37 C 0.8955(2) 0.44847(16) 0.50541(11) 0.0171(5) Uani 1 1 d . . . . .
C13 C 0.7088(2) 0.86072(18) 0.18594(10) 0.0189(5) Uani 1 1 d . . . . .
C32 C 0.5263(2) 0.27350(19) 0.51796(12) 0.0235(5) Uani 1 1 d . . . . .
H32 H 0.460650 0.237792 0.527838 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8861(2) 0.39589(17) 0.26028(11) 0.0170(5) Uani 1 1 d . . . . .
H5 H 0.938232 0.346524 0.270778 0.020 Uiso 1 1 calc R U . . .
C20 C 0.8869(2) 0.72509(17) 0.29732(11) 0.0184(5) Uani 1 1 d . . . . .
C7 C 0.7790(2) 0.48159(18) 0.18638(11) 0.0210(5) Uani 1 1 d . . . . .
H7 H 0.757666 0.490119 0.145892 0.025 Uiso 1 1 calc R U . . .
C25 C 0.9664(2) 0.66873(19) 0.26769(13) 0.0232(5) Uani 1 1 d . . . . .
H25 H 0.955134 0.651659 0.227066 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5802(2) 0.76653(17) 0.24893(11) 0.0165(5) Uani 1 1 d . . . . .
C22 C 1.0022(2) 0.7192(2) 0.38587(14) 0.0296(6) Uani 1 1 d . . . . .
H22 H 1.014237 0.736913 0.426323 0.036 Uiso 1 1 calc R U . . .
C38 C 0.9979(2) 0.5045(2) 0.48694(12) 0.0240(5) Uani 1 1 d . . . . .
H38A H 1.039764 0.524527 0.522522 0.036 Uiso 1 1 calc R U . . .
H38B H 0.975199 0.562267 0.464361 0.036 Uiso 1 1 calc R U . . .
H38C H 1.045680 0.463271 0.461897 0.036 Uiso 1 1 calc R U . . .
C36 C 0.8922(2) 0.40279(18) 0.56226(11) 0.0199(5) Uani 1 1 d . . . . .
H36 H 0.954217 0.409857 0.588493 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7989(2) 0.82341(17) 0.21735(11) 0.0190(5) Uani 1 1 d . . . . .
H14 H 0.872805 0.841536 0.206018 0.023 Uiso 1 1 calc R U . . .
C21 C 0.9066(2) 0.75120(19) 0.35646(12) 0.0219(5) Uani 1 1 d . . . . .
H21 H 0.854159 0.791288 0.376816 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8595(2) 0.41092(18) 0.20123(11) 0.0206(5) Uani 1 1 d . . . . .
H6 H 0.895220 0.373953 0.170870 0.025 Uiso 1 1 calc R U . . .
C31 C 0.5374(2) 0.31844(18) 0.46147(12) 0.0223(5) Uani 1 1 d . . . . .
H31 H 0.477846 0.310176 0.433748 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3743(2) 0.7803(2) 0.22037(13) 0.0289(6) Uani 1 1 d . . . . .
H17A H 0.393730 0.761209 0.179532 0.043 Uiso 1 1 calc R U . . .
H17B H 0.376278 0.851338 0.223746 0.043 Uiso 1 1 calc R U . . .
H17C H 0.298817 0.756798 0.229962 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4444(2) 0.6242(2) 0.26026(14) 0.0301(6) Uani 1 1 d . . . . .
H19A H 0.366314 0.607254 0.269152 0.045 Uiso 1 1 calc R U . . .
H19B H 0.494066 0.592677 0.289248 0.045 Uiso 1 1 calc R U . . .
H19C H 0.463464 0.602015 0.219972 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4592(2) 0.7357(2) 0.26406(12) 0.0214(5) Uani 1 1 d . . . . .
C014 C 0.7269(2) 0.92981(19) 0.13422(12) 0.0267(6) Uani 1 1 d . . . . .
H01A H 0.708955 0.896615 0.096731 0.040 Uiso 1 1 calc R U . . .
H01B H 0.805464 0.950875 0.133564 0.040 Uiso 1 1 calc R U . . .
H01C H 0.678072 0.986640 0.138903 0.040 Uiso 1 1 calc R U . . .
C23 C 1.0798(2) 0.6617(2) 0.35682(15) 0.0331(7) Uani 1 1 d . . . . .
H23 H 1.144499 0.639102 0.377376 0.040 Uiso 1 1 calc R U . . .
C24 C 1.0631(2) 0.6371(2) 0.29762(15) 0.0302(6) Uani 1 1 d . . . . .
H24 H 1.117180 0.598742 0.277222 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5100(2) 0.5997(2) 0.45671(15) 0.0321(6) Uani 1 1 d . . . . .
H27A H 0.482896 0.597974 0.415439 0.048 Uiso 1 1 calc R U . . .
H27B H 0.465328 0.646332 0.479703 0.048 Uiso 1 1 calc R U . . .
H27C H 0.502685 0.534851 0.474491 0.048 Uiso 1 1 calc R U . . .
C28 C 0.7192(3) 0.6196(2) 0.53408(12) 0.0362(7) Uani 1 1 d . . . . .
H28A H 0.700958 0.553937 0.548109 0.054 Uiso 1 1 calc R U . . .
H28B H 0.686582 0.667662 0.561266 0.054 Uiso 1 1 calc R U . . .
H28C H 0.800916 0.627649 0.532989 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4280(2) 0.7724(3) 0.32695(13) 0.0330(7) Uani 1 1 d . . . . .
H18A H 0.432971 0.843493 0.327977 0.050 Uiso 1 1 calc R U . . .
H18B H 0.480055 0.744717 0.356259 0.050 Uiso 1 1 calc R U . . .
H18C H 0.351269 0.752186 0.336568 0.050 Uiso 1 1 calc R U . . .
C26 C 0.6710(3) 0.77210(18) 0.44705(12) 0.0268(6) Uani 1 1 d . . . . .
H26A H 0.746050 0.794228 0.458700 0.040 Uiso 1 1 calc R U . . .
H26B H 0.614610 0.804535 0.471876 0.040 Uiso 1 1 calc R U . . .
H26C H 0.657780 0.788071 0.405032 0.040 Uiso 1 1 calc R U . . .
C39 C 0.8260(3) 0.1269(3) 0.37832(16) 0.0433(8) Uani 1 1 d D . . . .
H39A H 0.775196 0.132187 0.343520 0.052 Uiso 0.718(4) 1 calc R U P A 1
H39B H 0.870537 0.187624 0.380353 0.052 Uiso 0.718(4) 1 calc R U P A 1
H39C H 0.905521 0.138163 0.389047 0.052 Uiso 0.282(4) 1 calc R U P A 2
H39D H 0.799897 0.182649 0.354016 0.052 Uiso 0.282(4) 1 calc R U P A 2
Cl2 Cl 0.91532(12) 0.03132(9) 0.36710(7) 0.0551(5) Uani 0.718(4) 1 d D . P A 1
Cl2B Cl 0.8134(4) 0.0162(3) 0.33620(17) 0.0669(15) Uani 0.282(4) 1 d D . P A 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 C2 1.915(2) . ?
Si1 C27 1.871(3) . ?
Si1 C28 1.866(3) . ?
Si1 C26 1.870(3) . ?
Cl1 C39 1.749(4) . ?
O1 C10 1.398(3) . ?
O1 C1 1.397(3) . ?
O2 C3 1.231(3) . ?
N1 C29 1.447(3) . ?
N1 C2 1.420(3) . ?
N1 C3 1.386(3) . ?
N2 C30 1.364(3) . ?
N2 C31 1.320(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C12 C11 1.398(3) . ?
C10 C15 1.405(3) . ?
C10 C11 1.412(3) . ?
C1 C2 1.361(3) . ?
C1 C9 1.440(3) . ?
C29 C30 1.424(3) . ?
C29 C37 1.372(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(3) . ?
C8 C7 1.377(3) . ?
C15 C20 1.495(3) . ?
C15 C14 1.404(3) . ?
C30 C34 1.423(3) . ?
C3 C4 1.460(3) . ?
C4 C9 1.407(3) . ?
C4 C5 1.394(3) . ?
C34 C33 1.414(4) . ?
C34 C35 1.416(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.363(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.362(4) . ?
C37 C38 1.502(3) . ?
C37 C36 1.421(3) . ?
C13 C14 1.383(4) . ?
C13 C014 1.514(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.415(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(3) . ?
C20 C25 1.393(4) . ?
C20 C21 1.393(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.405(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.402(4) . ?
C11 C16 1.541(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.388(4) . ?
C22 C23 1.380(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36 0.9500 . ?
C14 H14 0.9500 . ?
C21 H21 0.9500 . ?
C6 H6 0.9500 . ?
C31 H31 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.536(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C16 1.545(4) . ?
C16 C18 1.543(4) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 Cl2 1.710(4) . ?
C39 Cl2B 1.797(5) . ?

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
C27 Si1 C2 106.92(12) . . ?
C28 Si1 C2 114.07(11) . . ?
C28 Si1 C27 109.42(16) . . ?
C28 Si1 C26 102.88(14) . . ?
C26 Si1 C2 113.81(11) . . ?
C26 Si1 C27 109.69(14) . . ?
C1 O1 C10 121.61(17) . . ?
C2 N1 C29 120.48(18) . . ?
C3 N1 C29 114.06(18) . . ?
C3 N1 C2 124.73(18) . . ?
C31 N2 C30 116.8(2) . . ?
C13 C12 H12 118.6 . . ?
C13 C12 C11 122.9(2) . . ?
C11 C12 H12 118.6 . . ?
O1 C10 C15 122.7(2) . . ?
O1 C10 C11 115.6(2) . . ?
C15 C10 C11 121.7(2) . . ?
O1 C1 C9 120.2(2) . . ?
C2 C1 O1 116.17(19) . . ?
C2 C1 C9 123.4(2) . . ?
C30 C29 N1 116.8(2) . . ?
C37 C29 N1 121.1(2) . . ?
C37 C29 C30 122.0(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(2) . . ?
C10 C15 C20 124.2(2) . . ?
C14 C15 C10 118.3(2) . . ?
C14 C15 C20 117.5(2) . . ?
N1 C2 Si1 123.15(16) . . ?
C1 C2 Si1 120.00(17) . . ?
C1 C2 N1 116.75(19) . . ?
N2 C30 C29 118.6(2) . . ?
N2 C30 C34 123.0(2) . . ?
C34 C30 C29 118.4(2) . . ?
O2 C3 N1 120.9(2) . . ?
O2 C3 C4 123.0(2) . . ?
N1 C3 C4 116.02(19) . . ?
C9 C4 C3 121.0(2) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 C9 120.7(2) . . ?
C8 C9 C1 124.8(2) . . ?
C4 C9 C1 117.2(2) . . ?
C4 C9 C8 118.0(2) . . ?
C33 C34 C30 117.5(2) . . ?
C33 C34 C35 123.5(2) . . ?
C35 C34 C30 118.9(2) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 C34 119.4(2) . . ?
C32 C33 H33 120.3 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.6 . . ?
C29 C37 C38 121.9(2) . . ?
C29 C37 C36 118.3(2) . . ?
C36 C37 C38 119.8(2) . . ?
C12 C13 C014 120.9(2) . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 C014 120.8(2) . . ?
C33 C32 H32 120.7 . . ?
C33 C32 C31 118.5(2) . . ?
C31 C32 H32 120.7 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C25 C20 C15 120.4(2) . . ?
C25 C20 C21 118.8(2) . . ?
C21 C20 C15 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.7(2) . . ?
C6 C7 H7 119.6 . . ?
C20 C25 H25 119.9 . . ?
C20 C25 C24 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C12 C11 C10 117.0(2) . . ?
C12 C11 C16 120.4(2) . . ?
C10 C11 C16 122.6(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 C37 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.7(2) . . ?
C13 C14 H14 119.1 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C5 C6 C7 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
N2 C31 C32 124.8(2) . . ?
N2 C31 H31 117.6 . . ?
C32 C31 H31 117.6 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
C11 C16 C19 111.6(2) . . ?
C11 C16 C18 109.7(2) . . ?
C17 C16 C11 111.5(2) . . ?
C17 C16 C19 106.6(2) . . ?
C17 C16 C18 107.1(2) . . ?
C18 C16 C19 110.3(2) . . ?
C13 C014 H01A 109.5 . . ?
C13 C014 H01B 109.5 . . ?
C13 C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl1 C39 H39A 108.7 . . ?
Cl1 C39 H39B 108.7 . . ?
Cl1 C39 H39C 109.9 . . ?
Cl1 C39 H39D 109.9 . . ?
Cl1 C39 Cl2B 109.1(2) . . ?
H39A C39 H39B 107.6 . . ?
H39C C39 H39D 108.3 . . ?
Cl2 C39 Cl1 114.2(2) . . ?
Cl2 C39 H39A 108.7 . . ?
Cl2 C39 H39B 108.7 . . ?
Cl2B C39 H39C 109.9 . . ?
Cl2B C39 H39D 109.9 . . ?

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
O1 C10 C15 C20 -0.2(4) . . . . ?
O1 C10 C15 C14 178.9(2) . . . . ?
O1 C10 C11 C12 179.1(2) . . . . ?
O1 C10 C11 C16 -0.8(3) . . . . ?
O1 C1 C2 Si1 2.2(3) . . . . ?
O1 C1 C2 N1 178.79(18) . . . . ?
O1 C1 C9 C8 -5.3(3) . . . . ?
O1 C1 C9 C4 175.06(19) . . . . ?
O2 C3 C4 C9 175.5(2) . . . . ?
O2 C3 C4 C5 0.8(3) . . . . ?
N1 C29 C30 N2 -1.0(3) . . . . ?
N1 C29 C30 C34 179.11(19) . . . . ?
N1 C29 C37 C38 0.9(3) . . . . ?
N1 C29 C37 C36 -178.4(2) . . . . ?
N1 C3 C4 C9 -1.8(3) . . . . ?
N1 C3 C4 C5 -176.4(2) . . . . ?
N2 C30 C34 C33 -1.8(3) . . . . ?
N2 C30 C34 C35 177.9(2) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C12 C11 C16 C17 3.8(3) . . . . ?
C12 C11 C16 C19 122.9(3) . . . . ?
C12 C11 C16 C18 -114.5(3) . . . . ?
C10 O1 C1 C2 142.2(2) . . . . ?
C10 O1 C1 C9 -43.4(3) . . . . ?
C10 C15 C20 C25 115.3(3) . . . . ?
C10 C15 C20 C21 -66.6(3) . . . . ?
C10 C15 C14 C13 2.2(4) . . . . ?
C10 C11 C16 C17 -176.2(2) . . . . ?
C10 C11 C16 C19 -57.2(3) . . . . ?
C10 C11 C16 C18 65.4(3) . . . . ?
C1 O1 C10 C15 -38.2(3) . . . . ?
C1 O1 C10 C11 142.2(2) . . . . ?
C29 N1 C2 Si1 10.6(3) . . . . ?
C29 N1 C2 C1 -165.8(2) . . . . ?
C29 N1 C3 O2 -12.2(3) . . . . ?
C29 N1 C3 C4 165.09(19) . . . . ?
C29 C30 C34 C33 178.1(2) . . . . ?
C29 C30 C34 C35 -2.2(3) . . . . ?
C29 C37 C36 C35 1.1(4) . . . . ?
C8 C7 C6 C5 3.1(4) . . . . ?
C15 C10 C11 C12 -0.5(3) . . . . ?
C15 C10 C11 C16 179.6(2) . . . . ?
C15 C20 C25 C24 179.6(2) . . . . ?
C15 C20 C21 C22 180.0(2) . . . . ?
C2 N1 C29 C30 76.0(3) . . . . ?
C2 N1 C29 C37 -108.3(3) . . . . ?
C2 N1 C3 O2 177.5(2) . . . . ?
C2 N1 C3 C4 -5.1(3) . . . . ?
C2 C1 C9 C8 168.7(2) . . . . ?
C2 C1 C9 C4 -10.9(3) . . . . ?
C30 N2 C31 C32 0.6(4) . . . . ?
C30 C29 C37 C38 176.4(2) . . . . ?
C30 C29 C37 C36 -2.8(3) . . . . ?
C30 C34 C33 C32 0.9(3) . . . . ?
C30 C34 C35 C36 0.6(3) . . . . ?
C3 N1 C29 C30 -94.7(2) . . . . ?
C3 N1 C29 C37 81.0(3) . . . . ?
C3 N1 C2 Si1 -179.71(17) . . . . ?
C3 N1 C2 C1 3.9(3) . . . . ?
C3 C4 C9 C1 9.2(3) . . . . ?
C3 C4 C9 C8 -170.4(2) . . . . ?
C3 C4 C5 C6 173.5(2) . . . . ?
C4 C5 C6 C7 -2.4(4) . . . . ?
C9 C1 C2 Si1 -172.01(17) . . . . ?
C9 C1 C2 N1 4.5(3) . . . . ?
C9 C8 C7 C6 -0.1(4) . . . . ?
C9 C4 C5 C6 -1.2(4) . . . . ?
C34 C33 C32 C31 0.6(4) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
C33 C34 C35 C36 -179.8(2) . . . . ?
C33 C32 C31 N2 -1.5(4) . . . . ?
C35 C34 C33 C32 -178.8(2) . . . . ?
C37 C29 C30 N2 -176.7(2) . . . . ?
C37 C29 C30 C34 3.4(3) . . . . ?
C13 C12 C11 C10 2.0(4) . . . . ?
C13 C12 C11 C16 -178.1(2) . . . . ?
C5 C4 C9 C1 -176.3(2) . . . . ?
C5 C4 C9 C8 4.1(3) . . . . ?
C20 C15 C14 C13 -178.7(2) . . . . ?
C20 C25 C24 C23 0.1(4) . . . . ?
C7 C8 C9 C1 176.9(2) . . . . ?
C7 C8 C9 C4 -3.5(3) . . . . ?
C25 C20 C21 C22 -1.9(4) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C11 C12 C13 C014 178.0(2) . . . . ?
C11 C10 C15 C20 179.4(2) . . . . ?
C11 C10 C15 C14 -1.6(3) . . . . ?
C22 C23 C24 C25 -1.4(4) . . . . ?
C38 C37 C36 C35 -178.2(2) . . . . ?
C14 C15 C20 C25 -63.8(3) . . . . ?
C14 C15 C20 C21 114.3(3) . . . . ?
C21 C20 C25 C24 1.6(4) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C31 N2 C30 C29 -178.9(2) . . . . ?
C31 N2 C30 C34 1.1(3) . . . . ?
C014 C13 C14 C15 179.8(2) . . . . ?
C23 C22 C21 C20 0.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 11.401
_oxdiff_exptl_absorpt_empirical_full_min 0.563
