# Electronic Supplementary Material (ESI) for RSC Pharmaceutics.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2305701'
loop_
_audit_author_name
_audit_author_address
'Aijaz Dar'
;University of Kashmir
India
;
_audit_update_record             
;
2023-11-04 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H36 Cl8 N4 O8 S2'
_chemical_formula_sum            'C46 H36 Cl8 N4 O8 S2'
_chemical_formula_weight         1120.51

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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6608(12)
_cell_length_b                   14.1664(12)
_cell_length_c                   15.0874(10)
_cell_angle_alpha                105.368(7)
_cell_angle_beta                 93.550(6)
_cell_angle_gamma                116.078(9)
_cell_volume                     2474.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4657
_cell_measurement_theta_min      2.3450
_cell_measurement_theta_max      25.0000

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66735
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.693
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8713
_reflns_number_gt                4657
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0908P)²+1.4943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8713
_refine_ls_number_parameters     621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2164
_refine_ls_wR_factor_gt          0.1733
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.07964(10) 1.25769(10) 0.49243(11) 0.0578(4) Uani 1 1 d . . . . .
S2 S 1.45145(10) 1.77985(10) 0.49288(11) 0.0622(4) Uani 1 1 d . . . . .
Cl6 Cl 1.60266(13) 1.48601(14) 0.87940(13) 0.0947(5) Uani 1 1 d . . . . .
Cl2 Cl 1.10919(12) 1.51107(15) 0.79698(15) 0.1052(6) Uani 1 1 d . . . . .
Cl1 Cl 0.97739(19) 1.81417(13) 0.79290(14) 0.1265(8) Uani 1 1 d . . . . .
Cl3 Cl 0.64278(18) 1.31441(16) 1.02674(13) 0.1346(9) Uani 1 1 d . . . . .
Cl5 Cl 1.6008(2) 1.83576(14) 0.80963(16) 0.1338(8) Uani 1 1 d . . . . .
Cl4 Cl 0.32611(17) 0.89432(18) 0.85610(18) 0.1560(10) Uani 1 1 d . . . . .
Cl8 Cl 1.1974(2) 1.10976(19) 0.87316(19) 0.1563(10) Uani 1 1 d . . . . .
O7 O 0.7527(3) 1.2758(3) 0.7561(2) 0.0635(9) Uani 1 1 d . . . . .
O1 O 1.0978(3) 1.2864(3) 0.5941(3) 0.0654(9) Uani 1 1 d . . . . .
O3 O 1.0832(3) 1.1546(3) 0.4478(3) 0.0693(10) Uani 1 1 d . . . . .
O6 O 1.5517(3) 1.7855(3) 0.5396(3) 0.0702(10) Uani 1 1 d . . . . .
O2 O 0.9809(3) 1.2568(3) 0.4511(3) 0.0704(10) Uani 1 1 d . . . . .
O8 O 1.2626(3) 1.3159(3) 0.7903(2) 0.0741(11) Uani 1 1 d . . . . .
O4 O 1.4388(3) 1.7448(3) 0.3928(3) 0.0759(11) Uani 1 1 d . . . . .
N1 N 0.8341(3) 1.1652(3) 0.6354(3) 0.0576(11) Uani 1 1 d . . . . .
O5 O 1.4425(3) 1.8800(3) 0.5311(3) 0.0858(12) Uani 1 1 d . . . . .
N4 N 1.2781(3) 1.1609(3) 0.6431(3) 0.0580(11) Uani 1 1 d . . . . .
N3 N 0.7315(4) 0.9884(4) 0.6042(3) 0.0661(12) Uani 1 1 d . . . . .
C6 C 1.2176(3) 1.4769(3) 0.5020(3) 0.0460(11) Uani 1 1 d . . . . .
N6 N 1.1401(5) 1.0002(4) 0.6206(4) 0.0791(14) Uani 1 1 d . . . . .
C10 C 1.3363(4) 1.6727(4) 0.5173(3) 0.0496(12) Uani 1 1 d . . . . .
C5 C 1.3171(3) 1.5603(3) 0.4867(3) 0.0461(11) Uani 1 1 d . . . . .
C4 C 1.3914(4) 1.5274(4) 0.4440(4) 0.0554(13) Uani 1 1 d . . . . .
H4 H 1.457426 1.581762 0.433588 0.066 Uiso 1 1 calc R U . . .
C1 C 1.1982(3) 1.3644(3) 0.4707(3) 0.0479(11) Uani 1 1 d . . . . .
C2 C 1.2725(4) 1.3365(4) 0.4308(3) 0.0545(13) Uani 1 1 d . . . . .
H2 H 1.258595 1.261446 0.411886 0.065 Uiso 1 1 calc R U . . .
C32 C 1.4251(4) 1.4697(4) 0.7730(3) 0.0560(13) Uani 1 1 d . . . . .
C9 C 1.2634(4) 1.6996(4) 0.5605(4) 0.0576(13) Uani 1 1 d . . . . .
H9 H 1.278067 1.774856 0.581350 0.069 Uiso 1 1 calc R U . . .
C12 C 0.8914(4) 1.4584(4) 0.7581(3) 0.0563(13) Uani 1 1 d . . . . .
C26 C 0.7336(4) 1.0788(4) 0.5942(4) 0.0605(13) Uani 1 1 d . . . . .
H26 H 0.673271 1.082014 0.562710 0.073 Uiso 1 1 calc R U . . .
C19 C 0.6293(4) 1.1973(4) 0.8502(4) 0.0627(14) Uani 1 1 d . . . . .
C3 C 1.3704(4) 1.4198(4) 0.4176(3) 0.0558(13) Uani 1 1 d . . . . .
H3 H 1.422434 1.400330 0.389946 0.067 Uiso 1 1 calc R U . . .
C7 C 1.1438(4) 1.5090(4) 0.5459(4) 0.0552(13) Uani 1 1 d . . . . .
H7 H 1.077337 1.454227 0.555331 0.066 Uiso 1 1 calc R U . . .
C8 C 1.1662(4) 1.6168(4) 0.5747(4) 0.0603(13) Uani 1 1 d . . . . .
H8 H 1.115818 1.636709 0.604893 0.072 Uiso 1 1 calc R U . . .
C25 C 0.8665(4) 1.2810(4) 0.6482(4) 0.0587(13) Uani 1 1 d . . . . .
H25A H 0.815532 1.285802 0.602172 0.070 Uiso 1 1 calc R U . . .
H25B H 0.942963 1.318547 0.637264 0.070 Uiso 1 1 calc R U . . .
C31 C 1.3629(4) 1.3459(4) 0.7591(4) 0.0626(14) Uani 1 1 d . . . . .
H31 H 1.411075 1.326518 0.795205 0.075 Uiso 1 1 calc R U . . .
C37 C 1.5318(4) 1.5389(4) 0.8255(4) 0.0599(13) Uani 1 1 d . . . . .
C45 C 1.3377(4) 1.2797(4) 0.6569(4) 0.0607(13) Uani 1 1 d . . . . .
H01A H 1.291938 1.299833 0.620038 0.073 Uiso 1 1 calc R U . . .
H01B H 1.408168 1.297798 0.634197 0.073 Uiso 1 1 calc R U . . .
C11 C 0.8623(4) 1.3384(4) 0.7472(4) 0.0609(14) Uani 1 1 d . . . . .
H11 H 0.915858 1.336443 0.794083 0.073 Uiso 1 1 calc R U . . .
C17 C 0.8097(4) 1.4880(4) 0.7429(4) 0.0660(14) Uani 1 1 d . . . . .
H17 H 0.734063 1.431958 0.724176 0.079 Uiso 1 1 calc R U . . .
C13 C 1.0013(4) 1.5427(4) 0.7819(4) 0.0703(15) Uani 1 1 d . . . . .
C46 C 1.1676(4) 1.1018(5) 0.6222(4) 0.0722(16) Uani 1 1 d . . . . .
H46 H 1.117154 1.128708 0.610486 0.087 Uiso 1 1 calc R U . . .
C18 C 0.7346(4) 1.2961(4) 0.8496(4) 0.0699(15) Uani 1 1 d . . . . .
H18A H 0.726971 1.364521 0.870078 0.084 Uiso 1 1 calc R U . . .
H18B H 0.798227 1.305804 0.893030 0.084 Uiso 1 1 calc R U . . .
C36 C 1.5871(5) 1.6516(5) 0.8381(4) 0.0726(16) Uani 1 1 d . . . . .
H36 H 1.660395 1.697679 0.874900 0.087 Uiso 1 1 calc R U . . .
C39 C 1.1714(5) 1.2940(5) 0.9170(4) 0.0748(16) Uani 1 1 d . . . . .
C28 C 0.8971(4) 1.1270(4) 0.6736(4) 0.0703(15) Uani 1 1 d . . . . .
H28 H 0.971960 1.170598 0.707609 0.084 Uiso 1 1 calc R U . . .
C35 C 1.5326(6) 1.6945(5) 0.7957(5) 0.0808(18) Uani 1 1 d . . . . .
C20 C 0.5829(5) 1.1962(5) 0.9284(4) 0.0768(16) Uani 1 1 d . . . . .
C16 C 0.8347(5) 1.5973(4) 0.7539(4) 0.0723(15) Uani 1 1 d . . . . .
H16 H 0.776794 1.615782 0.744363 0.087 Uiso 1 1 calc R U . . .
C33 C 1.3732(5) 1.5186(4) 0.7331(4) 0.0677(14) Uani 1 1 d . . . . .
H33 H 1.298978 1.473639 0.697790 0.081 Uiso 1 1 calc R U . . .
C14 C 1.0277(5) 1.6515(4) 0.7916(4) 0.0836(19) Uani 1 1 d . . . . .
H14 H 1.103236 1.707650 0.806961 0.100 Uiso 1 1 calc R U . . .
C24 C 0.5765(4) 1.1013(4) 0.7730(4) 0.0764(17) Uani 1 1 d . . . . .
H24 H 0.605055 1.099836 0.717045 0.092 Uiso 1 1 calc R U . . .
C27 C 0.8336(5) 1.0163(4) 0.6545(4) 0.0764(17) Uani 1 1 d . . . . .
H27 H 0.855108 0.967510 0.672120 0.092 Uiso 1 1 calc R U . . .
C47 C 1.3210(5) 1.0944(5) 0.6568(4) 0.0765(16) Uani 1 1 d . . . . .
H47 H 1.397523 1.114982 0.673892 0.092 Uiso 1 1 calc R U . . .
C15 C 0.9429(6) 1.6771(4) 0.7786(4) 0.0769(17) Uani 1 1 d . . . . .
C48 C 1.2327(6) 0.9926(5) 0.6413(5) 0.0857(19) Uani 1 1 d . . . . .
H48 H 1.236001 0.927969 0.644469 0.103 Uiso 1 1 calc R U . . .
C23 C 0.4846(5) 1.0083(5) 0.7745(5) 0.0838(18) Uani 1 1 d . . . . .
H23 H 0.450669 0.943159 0.720963 0.101 Uiso 1 1 calc R U . . .
C34 C 1.4257(6) 1.6291(5) 0.7433(4) 0.0785(17) Uani 1 1 d . . . . .
H34 H 1.389173 1.660491 0.714660 0.094 Uiso 1 1 calc R U . . .
C38 C 1.2812(5) 1.3533(5) 0.8919(4) 0.091(2) Uani 1 1 d . . . . .
H38B H 1.309646 1.434708 0.916601 0.109 Uiso 1 1 calc R U . . .
H38A H 1.336258 1.335387 0.918765 0.109 Uiso 1 1 calc R U . . .
C22 C 0.4429(5) 1.0110(5) 0.8535(5) 0.0831(18) Uani 1 1 d . . . . .
C40 C 1.1267(6) 1.1824(5) 0.9077(4) 0.093(2) Uani 1 1 d . . . . .
C21 C 0.4889(5) 1.1047(6) 0.9308(5) 0.093(2) Uani 1 1 d . . . . .
H21 H 0.456791 1.106602 0.984863 0.111 Uiso 1 1 calc R U . . .
Cl7 Cl 0.83043(19) 1.1172(3) 0.9728(2) 0.1937(14) Uani 1 1 d . . . . .
C44 C 1.1126(6) 1.3480(6) 0.9487(5) 0.094(2) Uani 1 1 d . . . . .
H44 H 1.144561 1.425333 0.957517 0.113 Uiso 1 1 calc R U . . .
C42 C 0.9645(6) 1.1864(9) 0.9536(5) 0.107(3) Uani 1 1 d . . . . .
C41 C 1.0198(7) 1.1239(7) 0.9242(5) 0.116(3) Uani 1 1 d . . . . .
H41 H 0.986876 1.046690 0.915927 0.139 Uiso 1 1 calc R U . . .
C43 C 1.0121(7) 1.2971(8) 0.9680(5) 0.114(3) Uani 1 1 d . . . . .
H43 H 0.974420 1.338023 0.991442 0.137 Uiso 1 1 calc R U . . .
H3N H 0.671(7) 0.903(7) 0.575(5) 0.16(3) Uiso 1 1 d . . . . .
H6N H 1.063(8) 0.930(8) 0.607(7) 0.21(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.444(3) . ?
S1 O1 1.454(4) . ?
S1 O3 1.461(3) . ?
S1 C1 1.786(4) . ?
S2 O4 1.433(4) . ?
S2 O5 1.445(4) . ?
S2 O6 1.460(4) . ?
S2 C10 1.784(4) . ?
Cl6 C37 1.738(5) . ?
Cl2 C13 1.737(6) . ?
Cl1 C15 1.731(6) . ?
Cl3 C20 1.733(6) . ?
Cl5 C35 1.741(6) . ?
Cl4 C22 1.733(6) . ?
Cl8 C40 1.707(7) . ?
O7 C11 1.402(5) . ?
O7 C18 1.423(6) . ?
O8 C31 1.398(6) . ?
O8 C38 1.448(6) . ?
N1 C26 1.336(6) . ?
N1 C28 1.371(7) . ?
N1 C25 1.450(6) . ?
N4 C46 1.330(6) . ?
N4 C47 1.360(7) . ?
N4 C45 1.458(6) . ?
N3 C26 1.318(6) . ?
N3 C27 1.379(7) . ?
C6 C7 1.411(6) . ?
C6 C1 1.431(6) . ?
C6 C5 1.438(6) . ?
N6 C46 1.311(7) . ?
N6 C48 1.341(8) . ?
C10 C9 1.358(6) . ?
C10 C5 1.430(6) . ?
C5 C4 1.414(6) . ?
C4 C3 1.359(6) . ?
C1 C2 1.361(6) . ?
C2 C3 1.410(6) . ?
C32 C37 1.379(7) . ?
C32 C33 1.395(7) . ?
C32 C31 1.521(6) . ?
C9 C8 1.409(6) . ?
C12 C17 1.380(7) . ?
C12 C13 1.393(7) . ?
C12 C11 1.524(7) . ?
C19 C20 1.374(7) . ?
C19 C24 1.386(7) . ?
C19 C18 1.506(6) . ?
C7 C8 1.354(6) . ?
C25 C11 1.518(7) . ?
C31 C45 1.502(7) . ?
C37 C36 1.385(7) . ?
C17 C16 1.390(7) . ?
C13 C14 1.382(8) . ?
C36 C35 1.369(8) . ?
C39 C44 1.362(8) . ?
C39 C40 1.383(8) . ?
C39 C38 1.493(8) . ?
C28 C27 1.352(7) . ?
C35 C34 1.377(8) . ?
C20 C21 1.377(7) . ?
C16 C15 1.357(8) . ?
C33 C34 1.364(7) . ?
C14 C15 1.376(8) . ?
C24 C23 1.370(7) . ?
C47 C48 1.358(7) . ?
C23 C22 1.351(8) . ?
C22 C21 1.368(8) . ?
C40 C41 1.404(9) . ?
Cl7 C42 1.743(7) . ?
C44 C43 1.334(10) . ?
C42 C43 1.355(11) . ?
C42 C41 1.405(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 113.7(2) . . ?
O2 S1 O3 112.0(2) . . ?
O1 S1 O3 111.9(2) . . ?
O2 S1 C1 108.3(2) . . ?
O1 S1 C1 104.9(2) . . ?
O3 S1 C1 105.3(2) . . ?
O4 S2 O5 113.7(2) . . ?
O4 S2 O6 111.8(2) . . ?
O5 S2 O6 112.8(2) . . ?
O4 S2 C10 105.7(2) . . ?
O5 S2 C10 105.7(2) . . ?
O6 S2 C10 106.4(2) . . ?
C11 O7 C18 115.2(4) . . ?
C31 O8 C38 111.6(4) . . ?
C26 N1 C28 107.8(4) . . ?
C26 N1 C25 126.1(5) . . ?
C28 N1 C25 125.6(4) . . ?
C46 N4 C47 108.5(5) . . ?
C46 N4 C45 123.3(5) . . ?
C47 N4 C45 128.0(4) . . ?
C26 N3 C27 108.9(4) . . ?
C7 C6 C1 123.2(4) . . ?
C7 C6 C5 119.0(4) . . ?
C1 C6 C5 117.8(4) . . ?
C46 N6 C48 109.3(5) . . ?
C9 C10 C5 120.8(4) . . ?
C9 C10 S2 118.0(3) . . ?
C5 C10 S2 121.0(3) . . ?
C4 C5 C10 123.6(4) . . ?
C4 C5 C6 118.5(4) . . ?
C10 C5 C6 117.9(4) . . ?
C3 C4 C5 121.4(4) . . ?
C2 C1 C6 121.8(4) . . ?
C2 C1 S1 118.0(3) . . ?
C6 C1 S1 120.1(3) . . ?
C1 C2 C3 119.6(4) . . ?
C37 C32 C33 116.9(5) . . ?
C37 C32 C31 123.2(5) . . ?
C33 C32 C31 119.9(5) . . ?
C10 C9 C8 120.5(4) . . ?
C17 C12 C13 116.8(5) . . ?
C17 C12 C11 121.4(4) . . ?
C13 C12 C11 121.8(5) . . ?
N3 C26 N1 109.1(5) . . ?
C20 C19 C24 116.6(5) . . ?
C20 C19 C18 121.7(5) . . ?
C24 C19 C18 121.6(5) . . ?
C4 C3 C2 120.9(4) . . ?
C8 C7 C6 121.0(4) . . ?
C7 C8 C9 120.7(4) . . ?
N1 C25 C11 109.9(4) . . ?
O8 C31 C45 108.4(4) . . ?
O8 C31 C32 112.0(4) . . ?
C45 C31 C32 110.2(4) . . ?
C32 C37 C36 122.6(5) . . ?
C32 C37 Cl6 120.3(4) . . ?
C36 C37 Cl6 117.1(4) . . ?
N4 C45 C31 110.5(4) . . ?
O7 C11 C25 104.6(4) . . ?
O7 C11 C12 112.4(4) . . ?
C25 C11 C12 109.3(4) . . ?
C12 C17 C16 122.1(5) . . ?
C14 C13 C12 121.8(6) . . ?
C14 C13 Cl2 118.6(4) . . ?
C12 C13 Cl2 119.7(4) . . ?
N6 C46 N4 108.4(5) . . ?
O7 C18 C19 107.5(4) . . ?
C35 C36 C37 117.9(5) . . ?
C44 C39 C40 118.5(6) . . ?
C44 C39 C38 120.8(6) . . ?
C40 C39 C38 120.6(6) . . ?
C27 C28 N1 107.8(5) . . ?
C36 C35 C34 121.8(5) . . ?
C36 C35 Cl5 118.7(5) . . ?
C34 C35 Cl5 119.5(6) . . ?
C19 C20 C21 122.1(6) . . ?
C19 C20 Cl3 119.2(4) . . ?
C21 C20 Cl3 118.7(5) . . ?
C15 C16 C17 119.0(6) . . ?
C34 C33 C32 122.0(5) . . ?
C15 C14 C13 119.0(5) . . ?
C23 C24 C19 122.2(5) . . ?
C28 C27 N3 106.4(5) . . ?
C48 C47 N4 106.3(5) . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 Cl1 120.5(6) . . ?
C14 C15 Cl1 118.4(5) . . ?
N6 C48 C47 107.4(5) . . ?
C22 C23 C24 118.9(6) . . ?
C33 C34 C35 118.9(6) . . ?
O8 C38 C39 106.7(5) . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 Cl4 119.3(5) . . ?
C21 C22 Cl4 119.1(5) . . ?
C39 C40 C41 121.0(7) . . ?
C39 C40 Cl8 121.6(5) . . ?
C41 C40 Cl8 117.4(6) . . ?
C22 C21 C20 118.5(6) . . ?
C43 C44 C39 122.8(7) . . ?
C43 C42 C41 122.3(7) . . ?
C43 C42 Cl7 119.8(8) . . ?
C41 C42 Cl7 117.8(7) . . ?
C40 C41 C42 116.0(7) . . ?
C44 C43 C42 119.2(8) . . ?

_refine_diff_density_max         0.814
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.060



