# Supplementary Information (SI) for CrystEngComm.
# 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_CityU_69
_database_code_depnum_ccdc_archive 'CCDC 2534133'
loop_
_audit_author_name
_audit_author_address
'Xinpeng He'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2026-03-02 deposited with the CCDC.	2026-05-08 downloaded from the CCDC.
;
_audit_creation_date             2026-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H22 B2 N6 O8 S, C6 H5 Cl'
_chemical_formula_sum            'C48 H27 B2 Cl N6 O8 S'
_chemical_formula_weight         904.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O B S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
S S 0.3331 0.5567 '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                   15.1673(15)
_cell_length_b                   22.553(3)
_cell_length_c                   24.122(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8251.2(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.9910
_cell_measurement_theta_min      3.6580
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_av_unetI/netI     0.1408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28897
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        58.934
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         3.665
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    106.00 131.00   0.50   20.00    --   42.50 -22.00  94.00   50
  2  ω     13.00  43.00   0.50   20.00    --   42.50 -22.00  94.00   60
  3  ω     76.00 109.00   0.50   40.00    --   94.00  22.00 -99.00   66
  4  ω    -46.00  28.00   0.50   20.00    --   42.50 -65.00   0.00  148
  5  ω     14.00  66.00   0.50   20.00    --   42.50 -77.00-150.00  104
  6  ω     11.00  47.00   0.50   20.00    --   42.50 -65.00  90.00   72
  7  ω    -37.00 -12.00   0.50   20.00    --   42.50 -65.00  90.00   50
  8  ω    -46.00  66.00   0.50   20.00    --   42.50 -65.00 -90.00  224
  9  ω    -45.00 -19.00   0.50   20.00    --   42.50 -65.00 -30.00   52
 10  ω     34.00  76.00   0.50   20.00    --   42.50  22.00 -99.00   84
 11  ω     40.00  65.00   0.50   20.00    --   42.50 -65.00   0.00   50
 12  ω    -36.00  -7.00   0.50   20.00    --   42.50 -77.00-150.00   58
 13  ω      5.00 120.00   0.50   40.00    --   94.00 -82.00 -30.00  230
 14  ω     65.00 175.00   0.50   40.00    --   94.00  42.00 120.00  220
 15  ω     84.00 110.00   0.50   40.00    --   94.00 -50.00  60.00   52
 16  ω      8.00  38.00   0.50   40.00    --   94.00 -68.00   0.00   60
 17  ω     72.00 105.00   0.50   40.00    --   94.00  82.00   0.00   66
 18  ω     37.00  63.00   0.50   40.00    --   94.00 -50.00  60.00   52
 19  ω     84.00 133.00   0.50   40.00    --   94.00  68.00-180.00   98
 20  ω      5.00  93.00   0.50   40.00    --   94.00 -82.00 -60.00  176
 21  ω     69.00  94.00   0.50   40.00    --   94.00 -68.00   0.00   50
 22  ω    118.00 146.00   0.50   40.00    --   94.00  22.00 -99.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0031398000
_diffrn_orient_matrix_UB_12      -0.0198109000
_diffrn_orient_matrix_UB_13      -0.0610223000
_diffrn_orient_matrix_UB_21      0.1014411000
_diffrn_orient_matrix_UB_22      0.0005666000
_diffrn_orient_matrix_UB_23      0.0018886000
_diffrn_orient_matrix_UB_31      0.0000235000
_diffrn_orient_matrix_UB_32      -0.0654794000
_diffrn_orient_matrix_UB_33      0.0185954000
_diffrn_oxdiff_digest_frames     
;
01bd59bc561e733786f582858faddb85640002597e3
;
_diffrn_oxdiff_digest_hkl        
;
01a3fe3bd1422f12cba50515787d580e9824aa
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2622
_reflns_number_total             5930
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00054(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         5930
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0864
_refine_ls_restrained_S_all      1.010
_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)+(0.1250P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C46 \\sim Cl1 \\sim C48 \\sim C41 \\sim H41 \\sim C44 \\sim H46 \\sim C47 \\sim
H44 \\sim C45 \\sim H47 \\sim H45: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C13(H13), C18(H18), C19(H19), C23(H23), C27(H27),
 C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47)
;
_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
S1 S 0.3114(2) 0.33870(11) 0.41946(11) 0.1013(9) Uani 1 1 d . . . . .
Cl1 Cl 1.0337(2) 0.46544(18) 0.73886(15) 0.1578(14) Uani 1 1 d . U . . .
O1 O 0.4444(3) 0.1009(2) 0.49896(19) 0.0567(13) Uani 1 1 d . . . . .
O2 O 0.3218(3) 0.1584(2) 0.52514(19) 0.0594(13) Uani 1 1 d . . . . .
O3 O 0.3631(3) 0.1893(2) 0.21333(19) 0.0622(14) Uani 1 1 d . . . . .
O4 O 0.2698(3) 0.2677(2) 0.2420(2) 0.0661(14) Uani 1 1 d . . . . .
O5 O 0.6140(4) 0.3875(2) 0.5002(2) 0.0744(16) Uani 1 1 d . . . . .
N1 N 0.4687(4) 0.2078(2) 0.5259(2) 0.0491(15) Uani 1 1 d . . . . .
O6 O 0.9020(4) 0.6170(2) 0.5856(2) 0.0760(16) Uani 1 1 d . . . . .
N2 N 1.0705(4) 0.7111(3) 0.7292(2) 0.0534(15) Uani 1 1 d . . . . .
N3 N 0.6286(4) 0.3451(3) 0.5854(2) 0.0542(15) Uani 1 1 d . . . . .
O7 O 0.8613(4) 0.5622(3) 0.7641(2) 0.0850(18) Uani 1 1 d . . . . .
O8 O 0.6292(4) 0.3079(3) 0.6730(2) 0.0849(18) Uani 1 1 d . . . . .
N4 N 0.8879(4) 0.5861(3) 0.6735(2) 0.0579(16) Uani 1 1 d . . . . .
C1 C 0.7802(4) 0.4915(3) 0.6385(3) 0.0480(18) Uani 1 1 d . . . . .
N5 N 0.3405(4) 0.2813(3) 0.4543(3) 0.0747(19) Uani 1 1 d . . . . .
C2 C 0.5519(5) 0.2133(3) 0.5094(3) 0.0539(19) Uani 1 1 d . . . . .
H2 H 0.5740 0.1863 0.4838 0.065 Uiso 1 1 calc R . . . .
C3 C 0.7290(4) 0.4435(3) 0.6207(3) 0.0470(17) Uani 1 1 d . . . . .
C4 C 0.4166(4) 0.1476(3) 0.3862(3) 0.0525(19) Uani 1 1 d . . . . .
H4 H 0.4385 0.1097 0.3925 0.063 Uiso 1 1 calc R . . . .
C5 C 0.3280(6) 0.1085(4) 0.5571(3) 0.062(2) Uani 1 1 d . . . . .
C6 C 0.4390(5) 0.2454(3) 0.5653(3) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.3813 0.2416 0.5777 0.069 Uiso 1 1 calc R . . . .
C7 C 0.5751(5) 0.2964(3) 0.5673(3) 0.0553(19) Uani 1 1 d . . . . .
C8 C 0.3949(4) 0.1815(3) 0.4301(3) 0.0491(18) Uani 1 1 d . . . . .
C9 C 0.8109(5) 0.5323(3) 0.5994(3) 0.0518(18) Uani 1 1 d . . . . .
C10 C 0.3637(4) 0.2397(3) 0.4161(3) 0.0551(19) Uani 1 1 d . . . . .
C11 C 0.7015(4) 0.4002(3) 0.6608(3) 0.0526(19) Uani 1 1 d . . . . .
C12 C 0.9495(5) 0.6310(3) 0.6907(3) 0.0519(19) Uani 1 1 d . . . . .
N6 N 0.3238(5) 0.3157(3) 0.3569(3) 0.083(2) Uani 1 1 d . . . . .
C13 C 0.6067(5) 0.2573(3) 0.5286(3) 0.0545(19) Uani 1 1 d . . . . .
H13 H 0.6642 0.2604 0.5155 0.065 Uiso 1 1 calc R . . . .
C14 C 0.3756(4) 0.2221(3) 0.3150(3) 0.0538(19) Uani 1 1 d . . . . .
C15 C 0.7038(5) 0.4391(3) 0.5650(3) 0.0538(19) Uani 1 1 d . . . . .
C16 C 0.3984(6) 0.0744(4) 0.5413(3) 0.061(2) Uani 1 1 d . . . . .
C17 C 0.2906(5) 0.1951(4) 0.1797(3) 0.060(2) Uani 1 1 d . . . . .
C18 C 0.9853(5) 0.7238(3) 0.7286(3) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.9670 0.7608 0.7412 0.080 Uiso 1 1 calc R . . . .
C19 C 0.7855(5) 0.5263(3) 0.5443(3) 0.0549(19) Uani 1 1 d . . . . .
H19 H 0.8061 0.5532 0.5182 0.066 Uiso 1 1 calc R . . . .
C20 C 0.8000(4) 0.4976(3) 0.6958(3) 0.0534(19) Uani 1 1 d . . . . .
C21 C 0.8697(5) 0.5808(4) 0.6180(3) 0.060(2) Uani 1 1 d . . . . .
C22 C 0.3538(5) 0.2594(4) 0.3599(3) 0.058(2) Uani 1 1 d . . . . .
C23 C 0.4075(5) 0.1674(4) 0.3299(3) 0.061(2) Uani 1 1 d . . . . .
H23 H 0.4244 0.1416 0.3018 0.074 Uiso 1 1 calc R . . . .
C24 C 0.6462(5) 0.3906(3) 0.5464(3) 0.059(2) Uani 1 1 d . . . . .
C25 C 0.6513(5) 0.3475(4) 0.6419(3) 0.062(2) Uani 1 1 d . . . . .
C26 C 0.2382(5) 0.2418(4) 0.1956(3) 0.066(2) Uani 1 1 d . . . . .
C27 C 0.7234(5) 0.4067(4) 0.7151(3) 0.064(2) Uani 1 1 d . . . . .
H27 H 0.7058 0.3783 0.7407 0.077 Uiso 1 1 calc R . . . .
C28 C 0.9229(5) 0.6843(3) 0.7102(3) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.8634 0.6941 0.7110 0.078 Uiso 1 1 calc R . . . .
C29 C 0.4908(5) 0.2888(3) 0.5873(3) 0.066(2) Uani 1 1 d . . . . .
H29 H 0.4695 0.3130 0.6155 0.079 Uiso 1 1 calc R . . . .
C30 C 0.8505(5) 0.5496(4) 0.7157(4) 0.064(2) Uani 1 1 d . . . . .
C31 C 0.7311(5) 0.4818(3) 0.5280(3) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.7121 0.4801 0.4914 0.073 Uiso 1 1 calc R . . . .
C32 C 0.7721(5) 0.4559(3) 0.7326(3) 0.062(2) Uani 1 1 d . . . . .
H32 H 0.7856 0.4602 0.7700 0.074 Uiso 1 1 calc R . . . .
C33 C 1.0968(6) 0.6590(4) 0.7089(4) 0.080(3) Uani 1 1 d . . . . .
H33 H 1.1566 0.6501 0.7080 0.096 Uiso 1 1 calc R . . . .
C34 C 0.4166(6) 0.0208(4) 0.5653(3) 0.074(2) Uani 1 1 d . . . . .
H34 H 0.4656 -0.0016 0.5555 0.088 Uiso 1 1 calc R . . . .
C35 C 0.2711(6) 0.0902(4) 0.5981(3) 0.079(3) Uani 1 1 d . . . . .
H35 H 0.2239 0.1137 0.6090 0.095 Uiso 1 1 calc R . . . .
C36 C 0.1626(5) 0.2566(5) 0.1671(3) 0.085(3) Uani 1 1 d . . . . .
H36 H 0.1287 0.2894 0.1767 0.102 Uiso 1 1 calc R . . . .
C37 C 1.0371(5) 0.6184(4) 0.6891(4) 0.079(3) Uani 1 1 d . . . . .
H37 H 1.0566 0.5824 0.6747 0.095 Uiso 1 1 calc R . . . .
B1 B 0.4036(6) 0.1596(4) 0.4932(3) 0.052(2) Uani 1 1 d . . . . .
C38 C 0.3560(9) 0.0021(5) 0.6059(4) 0.097(3) Uani 1 1 d . . . . .
H38 H 0.3639 -0.0350 0.6221 0.117 Uiso 1 1 calc R . . . .
C39 C 0.2861(8) 0.0358(5) 0.6226(4) 0.095(3) Uani 1 1 d . . . . .
H39 H 0.2488 0.0222 0.6505 0.114 Uiso 1 1 calc R . . . .
C40 C 0.2667(7) 0.1583(4) 0.1362(4) 0.086(3) Uani 1 1 d . . . . .
H40 H 0.3016 0.1261 0.1262 0.103 Uiso 1 1 calc R . . . .
B2 B 0.3543(6) 0.2398(4) 0.2525(4) 0.060(2) Uani 1 1 d . . . . .
C41 C 0.9724(7) 0.4405(5) 0.8395(5) 0.102(3) Uani 1 1 d . U . . .
H41 H 0.9571 0.4043 0.8239 0.122 Uiso 1 1 calc R U . . .
C42 C 0.1891(8) 0.1709(5) 0.1083(4) 0.106(3) Uani 1 1 d . . . . .
H42 H 0.1703 0.1465 0.0795 0.127 Uiso 1 1 calc R . . . .
C43 C 0.1400(7) 0.2197(6) 0.1231(4) 0.114(4) Uani 1 1 d . . . . .
H43 H 0.0895 0.2284 0.1028 0.137 Uiso 1 1 calc R . . . .
C44 C 0.9528(9) 0.4539(6) 0.8984(7) 0.140(4) Uani 1 1 d . U . . .
H44 H 0.9264 0.4255 0.9209 0.168 Uiso 1 1 calc R U . . .
C45 C 0.9731(10) 0.5063(8) 0.9188(7) 0.163(5) Uani 1 1 d . U . . .
H45 H 0.9608 0.5147 0.9557 0.196 Uiso 1 1 calc R U . . .
C46 C 1.0396(10) 0.5387(7) 0.8316(8) 0.161(5) Uani 1 1 d . U . . .
H46 H 1.0720 0.5661 0.8112 0.194 Uiso 1 1 calc R U . . .
C47 C 1.0120(11) 0.5486(8) 0.8865(7) 0.171(6) Uani 1 1 d . U . . .
H47 H 1.0208 0.5861 0.9016 0.206 Uiso 1 1 calc R U . . .
C48 C 1.0126(8) 0.4821(7) 0.8101(5) 0.119(4) Uani 1 1 d . 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
S1 N5 1.605(7) . ?
S1 N6 1.606(7) . ?
Cl1 C48 1.789(12) . ?
O1 C16 1.373(8) . ?
O1 B1 1.469(9) . ?
O2 C5 1.366(8) . ?
O2 B1 1.460(9) . ?
O3 C17 1.372(8) . ?
O3 B2 1.486(10) . ?
O4 C26 1.349(9) . ?
O4 B2 1.450(10) . ?
O5 C24 1.218(8) . ?
N1 C2 1.329(8) . ?
N1 C6 1.352(8) . ?
N1 B1 1.666(10) . ?
O6 C21 1.231(8) . ?
N2 C18 1.324(9) . ?
N2 C33 1.333(9) . ?
N2 B2 1.685(11) 2_665 ?
N3 C7 1.435(9) . ?
N3 C24 1.418(9) . ?
N3 C25 1.405(9) . ?
O7 C30 1.213(8) . ?
O8 C25 1.213(8) . ?
N4 C12 1.439(9) . ?
N4 C21 1.372(9) . ?
N4 C30 1.427(9) . ?
C1 C3 1.400(9) . ?
C1 C9 1.397(9) . ?
C1 C20 1.421(9) . ?
N5 C10 1.362(9) . ?
C2 C13 1.373(9) . ?
C3 C11 1.435(9) . ?
C3 C15 1.401(9) . ?
C4 C8 1.349(9) . ?
C4 C23 1.435(9) . ?
C5 C16 1.370(11) . ?
C5 C35 1.377(10) . ?
C6 C29 1.362(9) . ?
C7 C13 1.371(9) . ?
C7 C29 1.377(10) . ?
C8 C10 1.436(9) . ?
C8 B1 1.604(10) . ?
C9 C19 1.391(9) . ?
C9 C21 1.481(10) . ?
C10 C22 1.434(10) . ?
C11 C25 1.484(10) . ?
C11 C27 1.359(9) . ?
C12 C28 1.351(9) . ?
C12 C37 1.360(10) . ?
N6 C22 1.351(9) . ?
C14 C22 1.412(10) . ?
C14 C23 1.373(10) . ?
C14 B2 1.592(11) . ?
C15 C24 1.470(10) . ?
C15 C31 1.376(10) . ?
C16 C34 1.368(10) . ?
C17 C26 1.376(11) . ?
C17 C40 1.385(11) . ?
C18 C28 1.374(10) . ?
C19 C31 1.357(9) . ?
C20 C30 1.479(10) . ?
C20 C32 1.362(9) . ?
C26 C36 1.378(11) . ?
C27 C32 1.399(10) . ?
C33 C37 1.374(11) . ?
C34 C38 1.409(13) . ?
C35 C39 1.380(12) . ?
C36 C43 1.391(12) . ?
C38 C39 1.366(13) . ?
C40 C42 1.386(13) . ?
B2 N2 1.685(10) 2_664 ?
C41 C44 1.483(16) . ?
C41 C48 1.324(15) . ?
C42 C43 1.377(13) . ?
C44 C45 1.316(18) . ?
C45 C47 1.37(2) . ?
C46 C47 1.41(2) . ?
C46 C48 1.438(17) . ?

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
N5 S1 N6 101.5(4) . . ?
C16 O1 B1 104.3(6) . . ?
C5 O2 B1 104.8(6) . . ?
C17 O3 B2 103.4(6) . . ?
C26 O4 B2 105.7(6) . . ?
C2 N1 C6 117.8(6) . . ?
C2 N1 B1 118.9(6) . . ?
C6 N1 B1 123.0(6) . . ?
C18 N2 C33 118.6(7) . . ?
C18 N2 B2 121.4(6) . 2_665 ?
C33 N2 B2 120.0(6) . 2_665 ?
C24 N3 C7 117.3(6) . . ?
C25 N3 C7 117.6(6) . . ?
C25 N3 C24 124.7(7) . . ?
C21 N4 C12 118.2(6) . . ?
C21 N4 C30 124.4(7) . . ?
C30 N4 C12 117.3(6) . . ?
C3 C1 C20 119.4(6) . . ?
C9 C1 C3 119.2(6) . . ?
C9 C1 C20 121.4(7) . . ?
C10 N5 S1 105.8(5) . . ?
N1 C2 C13 122.9(7) . . ?
C1 C3 C11 118.8(6) . . ?
C1 C3 C15 120.0(6) . . ?
C15 C3 C11 121.2(7) . . ?
C8 C4 C23 122.9(7) . . ?
O2 C5 C16 111.0(6) . . ?
O2 C5 C35 127.5(9) . . ?
C16 C5 C35 121.4(8) . . ?
N1 C6 C29 122.2(7) . . ?
C13 C7 N3 120.2(7) . . ?
C13 C7 C29 118.9(7) . . ?
C29 C7 N3 120.9(7) . . ?
C4 C8 C10 114.4(6) . . ?
C4 C8 B1 123.5(7) . . ?
C10 C8 B1 122.1(6) . . ?
C1 C9 C21 118.9(7) . . ?
C19 C9 C1 119.2(6) . . ?
C19 C9 C21 121.9(7) . . ?
N5 C10 C8 123.7(7) . . ?
N5 C10 C22 113.5(7) . . ?
C22 C10 C8 122.8(7) . . ?
C3 C11 C25 119.2(6) . . ?
C27 C11 C3 120.3(7) . . ?
C27 C11 C25 120.5(7) . . ?
C28 C12 N4 122.2(7) . . ?
C28 C12 C37 119.2(7) . . ?
C37 C12 N4 118.6(7) . . ?
C22 N6 S1 107.0(5) . . ?
C7 C13 C2 118.8(6) . . ?
C22 C14 B2 122.0(7) . . ?
C23 C14 C22 114.6(6) . . ?
C23 C14 B2 123.0(7) . . ?
C3 C15 C24 120.5(7) . . ?
C31 C15 C3 119.4(7) . . ?
C31 C15 C24 120.1(7) . . ?
C5 C16 O1 111.1(7) . . ?
C34 C16 O1 126.6(8) . . ?
C34 C16 C5 122.3(8) . . ?
O3 C17 C26 111.7(7) . . ?
O3 C17 C40 126.9(9) . . ?
C26 C17 C40 121.3(8) . . ?
N2 C18 C28 122.4(7) . . ?
C31 C19 C9 121.2(7) . . ?
C1 C20 C30 120.2(6) . . ?
C32 C20 C1 120.1(7) . . ?
C32 C20 C30 119.8(7) . . ?
O6 C21 N4 118.8(7) . . ?
O6 C21 C9 122.5(7) . . ?
N4 C21 C9 118.7(7) . . ?
N6 C22 C10 112.2(7) . . ?
N6 C22 C14 126.8(7) . . ?
C14 C22 C10 121.0(7) . . ?
C14 C23 C4 124.2(7) . . ?
O5 C24 N3 119.3(7) . . ?
O5 C24 C15 124.1(7) . . ?
N3 C24 C15 116.6(7) . . ?
N3 C25 C11 117.0(7) . . ?
O8 C25 N3 120.3(7) . . ?
O8 C25 C11 122.7(7) . . ?
O4 C26 C17 111.0(7) . . ?
O4 C26 C36 127.2(9) . . ?
C17 C26 C36 121.8(8) . . ?
C11 C27 C32 120.4(7) . . ?
C12 C28 C18 118.9(7) . . ?
C6 C29 C7 119.1(7) . . ?
O7 C30 N4 119.8(7) . . ?
O7 C30 C20 124.7(7) . . ?
N4 C30 C20 115.6(7) . . ?
C19 C31 C15 120.8(7) . . ?
C20 C32 C27 121.0(7) . . ?
N2 C33 C37 121.2(7) . . ?
C16 C34 C38 115.4(9) . . ?
C5 C35 C39 118.1(10) . . ?
C26 C36 C43 116.2(9) . . ?
C12 C37 C33 119.6(8) . . ?
O1 B1 N1 107.0(6) . . ?
O1 B1 C8 113.7(6) . . ?
O2 B1 O1 106.9(6) . . ?
O2 B1 N1 105.5(5) . . ?
O2 B1 C8 115.9(6) . . ?
C8 B1 N1 107.2(6) . . ?
C39 C38 C34 123.0(9) . . ?
C38 C39 C35 119.8(9) . . ?
C17 C40 C42 117.9(10) . . ?
O3 B2 N2 103.4(6) . 2_664 ?
O3 B2 C14 113.0(7) . . ?
O4 B2 O3 107.5(6) . . ?
O4 B2 N2 104.7(6) . 2_664 ?
O4 B2 C14 117.0(7) . . ?
C14 B2 N2 110.0(6) . 2_664 ?
C48 C41 C44 117.5(12) . . ?
C43 C42 C40 119.9(10) . . ?
C42 C43 C36 122.8(9) . . ?
C45 C44 C41 119.6(16) . . ?
C44 C45 C47 121.1(18) . . ?
C47 C46 C48 113.3(16) . . ?
C45 C47 C46 123.6(18) . . ?
C41 C48 Cl1 116.7(12) . . ?
C41 C48 C46 124.6(13) . . ?
C46 C48 Cl1 118.8(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.903
_oxdiff_exptl_absorpt_empirical_full_min 0.636
