# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_acsda_105_0m
_database_code_depnum_ccdc_archive 'CCDC 2449848'
loop_
_audit_author_name
_audit_author_address
'KAMLESH SATPUTE'
;INDIAN INSTITUTE OF TECHNOLOGY ROPAR
India
;
_audit_update_record             
;
2025-08-05 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_audit_creation_date             2025-08-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B F4, C51 H34 N O2, C H2 Cl2'
_chemical_formula_sum            'C52 H36 B Cl2 F4 N O2'
_chemical_formula_weight         864.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7865(9)
_cell_length_b                   13.5148(9)
_cell_length_c                   14.5342(9)
_cell_angle_alpha                107.538(2)
_cell_angle_beta                 108.172(2)
_cell_angle_gamma                107.458(2)
_cell_volume                     2049.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7460
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.584
_cell_measurement_theta_min      2.566
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1114 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.8088.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39605
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.462
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5089
_reflns_number_total             8421
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.1188
_refine_ls_restrained_S_all      1.070
_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)+(0.1325P)²+3.3420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2852
_refine_ls_wR_factor_ref         0.3212
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C52(H52), C51(H51), C15(H15), C10(H10), C9(H9),
 C1(H1), C2(H2), C4(H4), C5(H5), C48(H48), C47(H47), C44(H44), C43(H43),
 C40(H40), C39(H39), C34(H34), C33(H33), C31(H31), C30(H30), C25(H25), C26(H26),
  C27(H27), C28(H28), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F4 F 0.4235(6) 0.5847(5) 0.2321(5) 0.1363(19) Uani 1 1 d . . . . .
C21 C 0.8258(4) 0.1732(4) 0.6983(3) 0.0380(10) Uani 1 1 d . . . . .
N1 N 0.7412(4) 0.3813(3) 0.4852(3) 0.0499(10) Uani 1 1 d . . . . .
O1 O 0.7924(4) 0.3627(4) 0.0514(3) 0.0831(13) Uani 1 1 d . . . . .
O2 O 0.6241(4) -0.2083(4) 0.0556(3) 0.0729(11) Uani 1 1 d . . . . .
C35 C 0.6788(4) 0.0665(4) 0.5063(3) 0.0386(10) Uani 1 1 d . . . . .
C16 C 0.9833(7) -0.1182(7) 0.7811(7) 0.089(2) Uani 1 1 d . . . . .
H16 H 0.993326 -0.183575 0.781016 0.106 Uiso 1 1 calc R U . . .
C17 C 0.9262(6) -0.1154(6) 0.6849(6) 0.0704(16) Uani 1 1 d . . . . .
H17 H 0.901980 -0.177006 0.620243 0.085 Uiso 1 1 calc R U . . .
C18 C 0.9048(5) -0.0212(5) 0.6844(5) 0.0558(13) Uani 1 1 d . . . . .
H18 H 0.867619 -0.019397 0.619152 0.067 Uiso 1 1 calc R U . . .
C19 C 0.9385(4) 0.0719(4) 0.7808(4) 0.0494(12) Uani 1 1 d . . . . .
C20 C 0.9160(4) 0.1712(4) 0.7852(4) 0.0461(11) Uani 1 1 d . . . . .
C8 C 0.8356(4) 0.2788(4) 0.6959(4) 0.0443(11) Uani 1 1 d . . . . .
C7 C 0.7708(4) 0.2769(4) 0.5931(4) 0.0429(11) Uani 1 1 d . . . . .
C6 C 0.7619(5) 0.3760(4) 0.5825(4) 0.0488(12) Uani 1 1 d . . . . .
C45 C 0.7319(4) 0.2906(4) 0.3981(4) 0.0479(11) Uani 1 1 d . . . . .
C46 C 0.7442(5) 0.3126(4) 0.3065(4) 0.0493(12) Uani 1 1 d . . . . .
C52 C 0.6533(5) 0.3206(5) 0.2305(5) 0.0623(14) Uani 1 1 d . . . . .
H52 H 0.581841 0.314141 0.237254 0.075 Uiso 1 1 calc R U . . .
C51 C 0.6666(5) 0.3380(5) 0.1446(5) 0.0638(15) Uani 1 1 d . . . . .
H51 H 0.604721 0.343349 0.094739 0.077 Uiso 1 1 calc R U . . .
C49 C 0.7697(6) 0.3471(4) 0.1338(4) 0.0596(14) Uani 1 1 d . . . . .
C50 C 0.7001(8) 0.3696(7) -0.0298(6) 0.111(3) Uani 1 1 d . . . . .
H50A H 0.726572 0.378295 -0.083068 0.166 Uiso 1 1 calc R U . . .
H50B H 0.686388 0.434797 0.002563 0.166 Uiso 1 1 calc R U . . .
H50C H 0.625462 0.300479 -0.063313 0.166 Uiso 1 1 calc R U . . .
C15 C 1.0251(6) -0.0260(8) 0.8758(7) 0.085(2) Uani 1 1 d . . . . .
H15 H 1.065637 -0.028188 0.940025 0.102 Uiso 1 1 calc R U . . .
C14 C 1.0081(5) 0.0728(6) 0.8786(5) 0.0655(15) Uani 1 1 d . . . . .
C11 C 0.9891(5) 0.2760(5) 0.8815(4) 0.0564(13) Uani 1 1 d . . . . .
C10 C 0.9910(5) 0.3786(5) 0.8793(4) 0.0644(15) Uani 1 1 d . . . . .
H10 H 1.040245 0.446892 0.941960 0.077 Uiso 1 1 calc R U . . .
C9 C 0.9237(5) 0.3824(5) 0.7892(4) 0.0570(13) Uani 1 1 d . . . . .
H9 H 0.934964 0.453212 0.788102 0.068 Uiso 1 1 calc R U . . .
C1 C 0.7295(6) 0.4754(5) 0.4739(5) 0.0659(15) Uani 1 1 d . . . . .
H1 H 0.721401 0.481163 0.410116 0.079 Uiso 1 1 calc R U . . .
C2 C 0.7293(7) 0.5600(5) 0.5528(6) 0.0783(18) Uani 1 1 d . . . . .
H2 H 0.719779 0.621951 0.542409 0.094 Uiso 1 1 calc R U . . .
C4 C 0.7434(6) 0.5540(5) 0.6486(6) 0.0741(17) Uani 1 1 d . . . . .
H4 H 0.742706 0.611388 0.702917 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7581(5) 0.4643(5) 0.6629(5) 0.0606(14) Uani 1 1 d . . . . .
H5 H 0.765970 0.459971 0.727224 0.073 Uiso 1 1 calc R U . . .
C48 C 0.8619(6) 0.3367(5) 0.2072(5) 0.0644(15) Uani 1 1 d . . . . .
H48 H 0.931812 0.340439 0.198579 0.077 Uiso 1 1 calc R U . . .
C47 C 0.8476(5) 0.3206(5) 0.2930(4) 0.0555(13) Uani 1 1 d . . . . .
H47 H 0.909470 0.315007 0.342654 0.067 Uiso 1 1 calc R U . . .
C37 C 0.7138(4) 0.1876(4) 0.4015(4) 0.0434(11) Uani 1 1 d . . . . .
C38 C 0.6970(4) 0.0892(4) 0.3085(3) 0.0406(10) Uani 1 1 d . . . . .
C44 C 0.6012(4) 0.0441(4) 0.2069(4) 0.0473(11) Uani 1 1 d . . . . .
H44 H 0.550548 0.080453 0.194704 0.057 Uiso 1 1 calc R U . . .
C43 C 0.5803(5) -0.0539(5) 0.1240(4) 0.0547(13) Uani 1 1 d . . . . .
H43 H 0.516299 -0.082811 0.056300 0.066 Uiso 1 1 calc R U . . .
C41 C 0.6544(5) -0.1093(5) 0.1414(4) 0.0525(12) Uani 1 1 d . . . . .
C40 C 0.7535(5) -0.0629(5) 0.2389(4) 0.0543(13) Uani 1 1 d . . . . .
H40 H 0.806644 -0.097090 0.249619 0.065 Uiso 1 1 calc R U . . .
C39 C 0.7736(4) 0.0362(4) 0.3220(4) 0.0483(12) Uani 1 1 d . . . . .
H39 H 0.840611 0.067399 0.388375 0.058 Uiso 1 1 calc R U . . .
C42 C 0.6704(7) -0.2859(6) 0.0782(6) 0.093(2) Uani 1 1 d . . . . .
H42A H 0.639498 -0.353465 0.012704 0.140 Uiso 1 1 calc R U . . .
H42B H 0.645001 -0.307363 0.127658 0.140 Uiso 1 1 calc R U . . .
H42C H 0.758086 -0.249203 0.109564 0.140 Uiso 1 1 calc R U . . .
C36 C 0.7203(4) 0.1755(4) 0.4988(3) 0.0406(10) Uani 1 1 d . . . . .
C34 C 0.5920(4) -0.0396(4) 0.4167(4) 0.0435(11) Uani 1 1 d . . . . .
H34 H 0.559823 -0.041480 0.348937 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5553(4) -0.1377(4) 0.4279(4) 0.0464(11) Uani 1 1 d . . . . .
H33 H 0.506732 -0.207505 0.366723 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5889(4) -0.1371(4) 0.5306(4) 0.0415(10) Uani 1 1 d . . . . .
C31 C 0.5541(5) -0.2420(4) 0.5420(4) 0.0511(12) Uani 1 1 d . . . . .
H31 H 0.510284 -0.312247 0.480929 0.061 Uiso 1 1 calc R U . . .
C30 C 0.5839(5) -0.2404(4) 0.6396(5) 0.0548(13) Uani 1 1 d . . . . .
H30 H 0.567986 -0.309546 0.645302 0.066 Uiso 1 1 calc R U . . .
C29 C 0.6390(4) -0.1359(5) 0.7345(4) 0.0507(12) Uani 1 1 d . . . . .
C24 C 0.6709(4) -0.0293(4) 0.7266(4) 0.0419(11) Uani 1 1 d . . . . .
C23 C 0.6606(4) -0.0309(4) 0.6231(4) 0.0390(10) Uani 1 1 d . . . . .
C22 C 0.7196(4) 0.0688(4) 0.6095(3) 0.0365(10) Uani 1 1 d . . . . .
C25 C 0.7040(4) 0.0701(4) 0.8171(4) 0.0487(12) Uani 1 1 d . . . . .
H25 H 0.716531 0.139129 0.811549 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7184(5) 0.0674(5) 0.9140(4) 0.0621(15) Uani 1 1 d . . . . .
H26 H 0.741962 0.134732 0.973478 0.075 Uiso 1 1 calc R U . . .
C27 C 0.6980(5) -0.0354(6) 0.9237(5) 0.0692(17) Uani 1 1 d . . . . .
H27 H 0.711747 -0.036190 0.990112 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6578(5) -0.1348(6) 0.8350(5) 0.0632(15) Uani 1 1 d . . . . .
H28 H 0.642494 -0.203560 0.841523 0.076 Uiso 1 1 calc R U . . .
C12 C 1.0621(6) 0.2737(6) 0.9773(5) 0.0750(18) Uani 1 1 d . . . . .
H12 H 1.107142 0.341012 1.041186 0.090 Uiso 1 1 calc R U . . .
C13 C 1.0663(6) 0.1757(7) 0.9759(5) 0.083(2) Uani 1 1 d . . . . .
H13 H 1.108370 0.174635 1.040309 0.100 Uiso 1 1 calc R U . . .
F1 F 0.5400(7) 0.5233(6) 0.1709(5) 0.166(2) Uani 1 1 d . . . . .
F3 F 0.4117(10) 0.4125(6) 0.2032(7) 0.223(4) Uani 1 1 d . . . . .
F2 F 0.5578(12) 0.5561(11) 0.3327(5) 0.310(7) Uani 1 1 d . . . . .
B1 B 0.4847(10) 0.5229(8) 0.2352(7) 0.084(2) Uani 1 1 d . . . . .
Cl2S Cl 1.0537(2) 0.3650(2) 0.5810(3) 0.1413(10) Uani 1 1 d . . . . .
Cl1S Cl 1.0820(5) 0.1696(4) 0.5943(3) 0.216(2) Uani 1 1 d . . . . .
C1S C 1.1316(10) 0.3180(9) 0.6632(8) 0.136(4) Uani 1 1 d . . . . .
H1SA H 1.117517 0.334545 0.726848 0.164 Uiso 1 1 calc R U . . .
H1SB H 1.218536 0.358034 0.685917 0.164 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F4 B1 1.306(9) . ?
C21 C20 1.434(6) . ?
C21 C8 1.407(6) . ?
C21 C22 1.469(6) . ?
N1 C6 1.383(6) . ?
N1 C45 1.415(6) . ?
N1 C1 1.375(6) . ?
O1 C49 1.377(6) . ?
O1 C50 1.436(8) . ?
O2 C41 1.371(6) . ?
O2 C42 1.420(7) . ?
C35 C36 1.459(6) . ?
C35 C34 1.414(6) . ?
C35 C22 1.413(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(9) . ?
C16 C15 1.357(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.403(7) . ?
C19 C20 1.442(7) . ?
C19 C14 1.417(7) . ?
C20 C11 1.426(7) . ?
C8 C7 1.453(6) . ?
C8 C9 1.423(7) . ?
C7 C6 1.426(7) . ?
C7 C36 1.400(6) . ?
C6 C5 1.422(7) . ?
C45 C46 1.492(7) . ?
C45 C37 1.360(7) . ?
C46 C52 1.390(7) . ?
C46 C47 1.374(7) . ?
C52 H52 0.9300 . ?
C52 C51 1.388(7) . ?
C51 H51 0.9300 . ?
C51 C49 1.350(8) . ?
C49 C48 1.398(8) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.406(9) . ?
C14 C13 1.422(9) . ?
C11 C10 1.390(8) . ?
C11 C12 1.430(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.350(8) . ?
C9 H9 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.355(8) . ?
C2 H2 0.9300 . ?
C2 C4 1.377(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(8) . ?
C5 H5 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.384(7) . ?
C47 H47 0.9300 . ?
C37 C38 1.484(6) . ?
C37 C36 1.452(6) . ?
C38 C44 1.390(6) . ?
C38 C39 1.377(6) . ?
C44 H44 0.9300 . ?
C44 C43 1.379(7) . ?
C43 H43 0.9300 . ?
C43 C41 1.383(7) . ?
C41 C40 1.369(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.394(7) . ?
C39 H39 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C33 1.345(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.417(6) . ?
C32 C31 1.430(6) . ?
C32 C23 1.409(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.341(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.420(7) . ?
C29 C24 1.425(7) . ?
C29 C28 1.400(7) . ?
C24 C23 1.461(6) . ?
C24 C25 1.401(7) . ?
C23 C22 1.439(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.363(8) . ?
C28 H28 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.336(9) . ?
C13 H13 0.9300 . ?
F1 B1 1.336(9) . ?
F3 B1 1.337(11) . ?
F2 B1 1.274(11) . ?
Cl2S C1S 1.708(10) . ?
Cl1S C1S 1.748(11) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?

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
C20 C21 C22 123.3(4) . . ?
C8 C21 C20 120.1(4) . . ?
C8 C21 C22 116.6(4) . . ?
C6 N1 C45 120.3(4) . . ?
C1 N1 C6 119.4(4) . . ?
C1 N1 C45 120.4(4) . . ?
C49 O1 C50 118.1(5) . . ?
C41 O2 C42 117.1(5) . . ?
C34 C35 C36 123.2(4) . . ?
C22 C35 C36 118.1(4) . . ?
C22 C35 C34 118.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(6) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(7) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 123.4(5) . . ?
C18 C19 C14 117.9(5) . . ?
C14 C19 C20 118.4(5) . . ?
C21 C20 C19 124.6(4) . . ?
C11 C20 C21 116.9(5) . . ?
C11 C20 C19 118.5(5) . . ?
C21 C8 C7 118.0(4) . . ?
C21 C8 C9 118.3(4) . . ?
C9 C8 C7 122.9(4) . . ?
C6 C7 C8 123.1(4) . . ?
C36 C7 C8 119.1(4) . . ?
C36 C7 C6 117.7(4) . . ?
N1 C6 C7 119.3(4) . . ?
N1 C6 C5 117.2(5) . . ?
C5 C6 C7 123.1(5) . . ?
N1 C45 C46 118.4(4) . . ?
C37 C45 N1 119.1(4) . . ?
C37 C45 C46 122.5(4) . . ?
C52 C46 C45 123.1(5) . . ?
C47 C46 C45 119.1(4) . . ?
C47 C46 C52 117.7(5) . . ?
C46 C52 H52 119.2 . . ?
C51 C52 C46 121.5(5) . . ?
C51 C52 H52 119.2 . . ?
C52 C51 H51 120.1 . . ?
C49 C51 C52 119.7(5) . . ?
C49 C51 H51 120.1 . . ?
O1 C49 C48 114.7(5) . . ?
C51 C49 O1 124.9(5) . . ?
C51 C49 C48 120.4(5) . . ?
O1 C50 H50A 109.5 . . ?
O1 C50 H50B 109.5 . . ?
O1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C14 121.2(6) . . ?
C14 C15 H15 119.4 . . ?
C19 C14 C13 119.5(6) . . ?
C15 C14 C19 118.9(6) . . ?
C15 C14 C13 121.5(6) . . ?
C20 C11 C12 119.2(5) . . ?
C10 C11 C20 119.3(5) . . ?
C10 C11 C12 121.4(5) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 C11 122.2(5) . . ?
C9 C10 H10 118.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
N1 C1 H1 119.0 . . ?
C2 C1 N1 122.0(6) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C4 119.8(6) . . ?
C4 C2 H2 120.1 . . ?
C2 C4 H4 120.3 . . ?
C5 C4 C2 119.5(6) . . ?
C5 C4 H4 120.3 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.9(6) . . ?
C4 C5 H5 119.1 . . ?
C49 C48 H48 120.5 . . ?
C47 C48 C49 119.1(5) . . ?
C47 C48 H48 120.5 . . ?
C46 C47 C48 121.6(5) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C45 C37 C38 120.1(4) . . ?
C45 C37 C36 120.3(4) . . ?
C36 C37 C38 119.5(4) . . ?
C44 C38 C37 121.8(4) . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 C44 117.8(4) . . ?
C38 C44 H44 119.6 . . ?
C43 C44 C38 120.9(4) . . ?
C43 C44 H44 119.6 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C41 120.1(5) . . ?
C41 C43 H43 120.0 . . ?
O2 C41 C43 116.0(5) . . ?
C40 C41 O2 123.9(5) . . ?
C40 C41 C43 120.1(5) . . ?
C41 C40 H40 120.4 . . ?
C41 C40 C39 119.1(5) . . ?
C39 C40 H40 120.4 . . ?
C38 C39 C40 121.8(5) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
O2 C42 H42A 109.5 . . ?
O2 C42 H42B 109.5 . . ?
O2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C7 C36 C35 117.4(4) . . ?
C7 C36 C37 117.2(4) . . ?
C37 C36 C35 125.3(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 C35 121.1(4) . . ?
C33 C34 H34 119.5 . . ?
C34 C33 H33 119.2 . . ?
C34 C33 C32 121.5(4) . . ?
C32 C33 H33 119.2 . . ?
C33 C32 C31 121.3(4) . . ?
C23 C32 C33 119.0(4) . . ?
C23 C32 C31 119.7(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C31 C30 H30 119.1 . . ?
C31 C30 C29 121.8(5) . . ?
C29 C30 H30 119.1 . . ?
C30 C29 C24 119.2(4) . . ?
C28 C29 C30 121.8(5) . . ?
C28 C29 C24 119.0(5) . . ?
C29 C24 C23 118.3(4) . . ?
C25 C24 C29 117.9(4) . . ?
C25 C24 C23 123.7(4) . . ?
C32 C23 C24 118.0(4) . . ?
C32 C23 C22 117.8(4) . . ?
C22 C23 C24 124.3(4) . . ?
C35 C22 C21 117.6(4) . . ?
C35 C22 C23 119.7(4) . . ?
C23 C22 C21 122.6(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(6) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.2 . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.5(5) . . ?
C27 C28 H28 119.2 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.9(6) . . ?
C12 C13 H13 119.1 . . ?
F4 B1 F1 112.4(7) . . ?
F4 B1 F3 111.5(9) . . ?
F1 B1 F3 106.4(7) . . ?
F2 B1 F4 108.9(7) . . ?
F2 B1 F1 113.4(10) . . ?
F2 B1 F3 103.9(9) . . ?
Cl2S C1S Cl1S 109.6(5) . . ?
Cl2S C1S H1SA 109.8 . . ?
Cl2S C1S H1SB 109.8 . . ?
Cl1S C1S H1SA 109.8 . . ?
Cl1S C1S H1SB 109.8 . . ?
H1SA C1S H1SB 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 C20 C11 C10 -15.0(7) . . . . ?
C21 C20 C11 C12 167.1(5) . . . . ?
C21 C8 C7 C6 172.4(4) . . . . ?
C21 C8 C7 C36 -11.4(6) . . . . ?
C21 C8 C9 C10 -3.6(7) . . . . ?
N1 C6 C5 C4 -4.5(8) . . . . ?
N1 C45 C46 C52 -74.1(7) . . . . ?
N1 C45 C46 C47 108.9(5) . . . . ?
N1 C45 C37 C38 176.6(4) . . . . ?
N1 C45 C37 C36 -8.2(7) . . . . ?
N1 C1 C2 C4 1.2(10) . . . . ?
O1 C49 C48 C47 -179.9(5) . . . . ?
O2 C41 C40 C39 -177.9(5) . . . . ?
C35 C34 C33 C32 8.5(7) . . . . ?
C16 C17 C18 C19 -1.2(8) . . . . ?
C16 C15 C14 C19 4.6(9) . . . . ?
C16 C15 C14 C13 -170.8(6) . . . . ?
C17 C16 C15 C14 1.9(11) . . . . ?
C17 C18 C19 C20 -178.6(5) . . . . ?
C17 C18 C19 C14 7.6(7) . . . . ?
C18 C19 C20 C21 21.2(7) . . . . ?
C18 C19 C20 C11 -157.8(5) . . . . ?
C18 C19 C14 C15 -9.1(8) . . . . ?
C18 C19 C14 C13 166.4(5) . . . . ?
C19 C20 C11 C10 164.1(5) . . . . ?
C19 C20 C11 C12 -13.7(7) . . . . ?
C19 C14 C13 C12 -3.2(9) . . . . ?
C20 C21 C8 C7 159.1(4) . . . . ?
C20 C21 C8 C9 -10.5(6) . . . . ?
C20 C21 C22 C35 -144.9(4) . . . . ?
C20 C21 C22 C23 32.4(6) . . . . ?
C20 C19 C14 C15 176.7(5) . . . . ?
C20 C19 C14 C13 -7.8(8) . . . . ?
C20 C11 C10 C9 1.4(8) . . . . ?
C20 C11 C12 C13 2.9(9) . . . . ?
C8 C21 C20 C19 -159.5(4) . . . . ?
C8 C21 C20 C11 19.5(6) . . . . ?
C8 C21 C22 C35 35.8(5) . . . . ?
C8 C21 C22 C23 -147.0(4) . . . . ?
C8 C7 C6 N1 156.0(4) . . . . ?
C8 C7 C6 C5 -32.1(7) . . . . ?
C8 C7 C36 C35 30.8(6) . . . . ?
C8 C7 C36 C37 -149.1(4) . . . . ?
C7 C8 C9 C10 -172.6(5) . . . . ?
C7 C6 C5 C4 -176.5(5) . . . . ?
C6 N1 C45 C46 -163.3(4) . . . . ?
C6 N1 C45 C37 15.8(7) . . . . ?
C6 N1 C1 C2 -4.6(8) . . . . ?
C6 C7 C36 C35 -152.8(4) . . . . ?
C6 C7 C36 C37 27.2(6) . . . . ?
C45 N1 C6 C7 -1.6(7) . . . . ?
C45 N1 C6 C5 -173.9(5) . . . . ?
C45 N1 C1 C2 175.3(6) . . . . ?
C45 C46 C52 C51 -178.2(5) . . . . ?
C45 C46 C47 C48 177.6(5) . . . . ?
C45 C37 C38 C44 -60.3(6) . . . . ?
C45 C37 C38 C39 122.8(5) . . . . ?
C45 C37 C36 C35 166.7(4) . . . . ?
C45 C37 C36 C7 -13.4(6) . . . . ?
C46 C45 C37 C38 -4.2(7) . . . . ?
C46 C45 C37 C36 170.9(4) . . . . ?
C46 C52 C51 C49 0.2(9) . . . . ?
C52 C46 C47 C48 0.4(8) . . . . ?
C52 C51 C49 O1 179.0(5) . . . . ?
C52 C51 C49 C48 1.4(9) . . . . ?
C51 C49 C48 C47 -2.1(8) . . . . ?
C49 C48 C47 C46 1.2(8) . . . . ?
C50 O1 C49 C51 -0.1(9) . . . . ?
C50 O1 C49 C48 177.6(6) . . . . ?
C15 C16 C17 C18 -3.7(10) . . . . ?
C15 C14 C13 C12 172.2(6) . . . . ?
C14 C19 C20 C21 -164.9(4) . . . . ?
C14 C19 C20 C11 16.0(7) . . . . ?
C11 C10 C9 C8 8.2(8) . . . . ?
C11 C12 C13 C14 5.7(10) . . . . ?
C10 C11 C12 C13 -174.9(6) . . . . ?
C9 C8 C7 C6 -18.5(7) . . . . ?
C9 C8 C7 C36 157.6(4) . . . . ?
C1 N1 C6 C7 178.3(5) . . . . ?
C1 N1 C6 C5 6.0(7) . . . . ?
C1 N1 C45 C46 16.8(7) . . . . ?
C1 N1 C45 C37 -164.1(5) . . . . ?
C1 C2 C4 C5 0.5(10) . . . . ?
C2 C4 C5 C6 1.2(10) . . . . ?
C47 C46 C52 C51 -1.1(8) . . . . ?
C37 C45 C46 C52 106.8(6) . . . . ?
C37 C45 C46 C47 -70.2(7) . . . . ?
C37 C38 C44 C43 -173.9(4) . . . . ?
C37 C38 C39 C40 173.8(4) . . . . ?
C38 C37 C36 C35 -18.1(7) . . . . ?
C38 C37 C36 C7 161.8(4) . . . . ?
C38 C44 C43 C41 0.5(8) . . . . ?
C44 C38 C39 C40 -3.2(7) . . . . ?
C44 C43 C41 O2 177.7(5) . . . . ?
C44 C43 C41 C40 -4.3(8) . . . . ?
C43 C41 C40 C39 4.2(8) . . . . ?
C41 C40 C39 C38 -0.4(8) . . . . ?
C39 C38 C44 C43 3.1(7) . . . . ?
C42 O2 C41 C43 -160.2(6) . . . . ?
C42 O2 C41 C40 21.9(8) . . . . ?
C36 C35 C34 C33 -179.1(4) . . . . ?
C36 C35 C22 C21 -16.6(6) . . . . ?
C36 C35 C22 C23 166.1(4) . . . . ?
C36 C7 C6 N1 -20.2(6) . . . . ?
C36 C7 C6 C5 151.7(5) . . . . ?
C36 C37 C38 C44 124.5(5) . . . . ?
C36 C37 C38 C39 -52.4(6) . . . . ?
C34 C35 C36 C7 158.3(4) . . . . ?
C34 C35 C36 C37 -21.8(7) . . . . ?
C34 C35 C22 C21 168.6(4) . . . . ?
C34 C35 C22 C23 -8.7(6) . . . . ?
C34 C33 C32 C31 -177.2(5) . . . . ?
C34 C33 C32 C23 1.2(7) . . . . ?
C33 C32 C31 C30 -178.4(5) . . . . ?
C33 C32 C23 C24 166.3(4) . . . . ?
C33 C32 C23 C22 -14.2(6) . . . . ?
C32 C31 C30 C29 6.9(8) . . . . ?
C32 C23 C22 C21 -159.3(4) . . . . ?
C32 C23 C22 C35 17.9(6) . . . . ?
C31 C32 C23 C24 -15.2(6) . . . . ?
C31 C32 C23 C22 164.3(4) . . . . ?
C31 C30 C29 C24 -4.2(7) . . . . ?
C31 C30 C29 C28 172.8(5) . . . . ?
C30 C29 C24 C23 -8.0(6) . . . . ?
C30 C29 C24 C25 168.6(4) . . . . ?
C30 C29 C28 C27 -172.6(5) . . . . ?
C29 C24 C23 C32 17.5(6) . . . . ?
C29 C24 C23 C22 -162.0(4) . . . . ?
C29 C24 C25 C26 7.0(7) . . . . ?
C24 C29 C28 C27 4.5(8) . . . . ?
C24 C23 C22 C21 20.2(6) . . . . ?
C24 C23 C22 C35 -162.6(4) . . . . ?
C24 C25 C26 C27 -1.2(8) . . . . ?
C23 C32 C31 C30 3.2(7) . . . . ?
C23 C24 C25 C26 -176.6(4) . . . . ?
C22 C21 C20 C19 21.2(7) . . . . ?
C22 C21 C20 C11 -159.8(4) . . . . ?
C22 C21 C8 C7 -21.5(6) . . . . ?
C22 C21 C8 C9 168.9(4) . . . . ?
C22 C35 C36 C7 -16.2(6) . . . . ?
C22 C35 C36 C37 163.7(4) . . . . ?
C22 C35 C34 C33 -4.6(7) . . . . ?
C25 C24 C23 C32 -158.9(4) . . . . ?
C25 C24 C23 C22 21.6(7) . . . . ?
C25 C26 C27 C28 -3.2(8) . . . . ?
C26 C27 C28 C29 1.5(8) . . . . ?
C28 C29 C24 C23 174.8(4) . . . . ?
C28 C29 C24 C25 -8.6(7) . . . . ?
C12 C11 C10 C9 179.2(6) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
