# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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 
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data_mo_sbcu120923par_0m
_database_code_depnum_ccdc_archive 'CCDC 2307104'
loop_
_audit_author_name
_audit_author_address
'SURAJIT DUARI'
;Calcutta University
India
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2023-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 Cl N O7 S'
_chemical_formula_sum            'C25 H24 Cl N O7 S'
_chemical_formula_weight         517.96
_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'
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'

_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                   12.317(3)
_cell_length_b                   12.681(3)
_cell_length_c                   18.882(4)
_cell_angle_alpha                97.653(6)
_cell_angle_beta                 104.022(7)
_cell_angle_gamma                92.139(7)
_cell_volume                     2828.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6301
_cell_measurement_temperature    175.06
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5380
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1446 before and 0.0989 after correction.
The Ratio of minimum to maximum transmission is 0.7217.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellowish white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.1360
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34652
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.636
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_temperature      175.06
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6198
_reflns_number_total             12860
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0046(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         12860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      0.984
_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)+(0.0863P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.2138
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C20(H20), C21(H21), C23(H23), C24(H24), N2(H2), C28(H28), C29(H29),
 C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C45(H45),
  C46(H46), C48(H48), C49(H49)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C)
;
_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
Cl1 Cl 0.13976(10) 0.57157(9) 0.52146(8) 0.0698(4) Uani 1 1 d . . . . .
S1 S 0.50410(7) 0.95042(7) 0.61152(5) 0.0355(2) Uani 1 1 d . . . . .
O1 O 0.2297(2) 0.85136(19) 0.43071(13) 0.0425(6) Uani 1 1 d . . . . .
O2 O 0.2643(2) 1.0324(2) 0.58869(15) 0.0489(7) Uani 1 1 d . . . . .
O3 O 0.1200(2) 0.9098(2) 0.56649(15) 0.0478(7) Uani 1 1 d . . . . .
O4 O 0.2543(2) 0.7855(2) 0.66308(15) 0.0484(7) Uani 1 1 d . . . . .
O5 O 0.3985(2) 0.71964(19) 0.62210(13) 0.0397(6) Uani 1 1 d . . . . .
O6 O 0.47223(19) 0.95042(19) 0.67972(13) 0.0406(6) Uani 1 1 d . . . . .
O7 O 0.53187(19) 1.04993(18) 0.58870(14) 0.0395(6) Uani 1 1 d . . . . .
N1 N 0.4042(2) 0.8864(2) 0.54559(15) 0.0326(7) Uani 1 1 d . . . . .
H1 H 0.415412 0.874729 0.501006 0.039 Uiso 1 1 calc R U . . .
C1 C 0.2849(3) 0.6758(3) 0.4616(2) 0.0387(9) Uani 1 1 d . . . . .
C2 C 0.2494(3) 0.5782(3) 0.4781(2) 0.0476(10) Uani 1 1 d . . . . .
C3 C 0.2991(4) 0.4851(3) 0.4614(3) 0.0610(12) Uani 1 1 d . . . . .
H3 H 0.275107 0.420099 0.474659 0.073 Uiso 1 1 calc R U . . .
C4 C 0.3832(5) 0.4874(4) 0.4254(3) 0.0754(15) Uani 1 1 d . . . . .
H4 H 0.415968 0.423341 0.412458 0.091 Uiso 1 1 calc R U . . .
C5 C 0.4204(4) 0.5817(4) 0.4081(3) 0.0685(13) Uani 1 1 d . . . . .
H5 H 0.479993 0.582927 0.384255 0.082 Uiso 1 1 calc R U . . .
C6 C 0.3714(3) 0.6751(3) 0.4251(2) 0.0507(10) Uani 1 1 d . . . . .
H6 H 0.396713 0.739598 0.411828 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2319(3) 0.7772(3) 0.48178(19) 0.0363(8) Uani 1 1 d . . . . .
H7 H 0.153494 0.759043 0.484526 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1562(3) 0.8300(3) 0.3616(2) 0.0414(9) Uani 1 1 d . . . . .
C9 C 0.0913(4) 0.7361(4) 0.3339(3) 0.0682(14) Uani 1 1 d . . . . .
H9 H 0.095133 0.678816 0.361917 0.082 Uiso 1 1 calc R U . . .
C10 C 0.0198(5) 0.7274(4) 0.2635(3) 0.0877(18) Uani 1 1 d . . . . .
H10 H -0.024019 0.662299 0.243052 0.105 Uiso 1 1 calc R U . . .
C11 C 0.0108(4) 0.8098(4) 0.2231(3) 0.0709(14) Uani 1 1 d . . . . .
H11 H -0.039989 0.802869 0.175744 0.085 Uiso 1 1 calc R U . . .
C12 C 0.0760(3) 0.9024(4) 0.2518(2) 0.0526(11) Uani 1 1 d . . . . .
H12 H 0.070552 0.960138 0.224150 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1498(3) 0.9128(3) 0.3209(2) 0.0426(9) Uani 1 1 d . . . . .
H13 H 0.195944 0.976873 0.340030 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2969(3) 0.8468(3) 0.55567(19) 0.0338(8) Uani 1 1 d . . . . .
C15 C 0.2269(3) 0.9419(3) 0.5733(2) 0.0378(9) Uani 1 1 d . . . . .
C16 C 0.0530(3) 0.9924(4) 0.5912(3) 0.0588(12) Uani 1 1 d . . . . .
H16A H 0.059919 1.054770 0.566602 0.088 Uiso 1 1 calc R U . . .
H16B H 0.079628 1.012880 0.644712 0.088 Uiso 1 1 calc R U . . .
H16C H -0.025873 0.965087 0.578808 0.088 Uiso 1 1 calc R U . . .
C17 C 0.3142(3) 0.7817(3) 0.6206(2) 0.0364(8) Uani 1 1 d . . . . .
C18 C 0.4192(4) 0.6546(3) 0.6809(2) 0.0562(11) Uani 1 1 d . . . . .
H18A H 0.492544 0.625176 0.685057 0.084 Uiso 1 1 calc R U . . .
H18B H 0.360567 0.596065 0.669726 0.084 Uiso 1 1 calc R U . . .
H18C H 0.418377 0.698458 0.727532 0.084 Uiso 1 1 calc R U . . .
C19 C 0.6216(3) 0.8757(3) 0.6133(2) 0.0356(8) Uani 1 1 d . . . . .
C20 C 0.6768(3) 0.8425(3) 0.6794(2) 0.0453(10) Uani 1 1 d . . . . .
H20 H 0.645810 0.851588 0.721041 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7787(3) 0.7957(3) 0.6832(2) 0.0549(12) Uani 1 1 d . . . . .
H21 H 0.817175 0.773861 0.728255 0.066 Uiso 1 1 calc R U . . .
C22 C 0.8248(3) 0.7804(3) 0.6230(3) 0.0501(10) Uani 1 1 d . . . . .
C23 C 0.7662(3) 0.8125(3) 0.5571(2) 0.0483(10) Uani 1 1 d . . . . .
H23 H 0.795827 0.801605 0.514947 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6656(3) 0.8600(3) 0.5523(2) 0.0424(9) Uani 1 1 d . . . . .
H24 H 0.627064 0.881638 0.507206 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9360(3) 0.7301(4) 0.6276(3) 0.0735(15) Uani 1 1 d . . . . .
H25A H 0.987971 0.756945 0.675351 0.110 Uiso 1 1 calc R U . . .
H25B H 0.967998 0.748580 0.587763 0.110 Uiso 1 1 calc R U . . .
H25C H 0.923674 0.652402 0.622737 0.110 Uiso 1 1 calc R U . . .
Cl2 Cl 0.93161(9) 0.82440(10) 0.92958(7) 0.0699(4) Uani 1 1 d . . . . .
S2 S 0.52158(8) 0.48053(8) 0.88341(5) 0.0408(2) Uani 1 1 d . . . . .
O8 O 0.6690(2) 0.7598(2) 1.03559(14) 0.0433(6) Uani 1 1 d . . . . .
O9 O 0.4429(2) 0.7087(2) 0.88991(16) 0.0546(7) Uani 1 1 d . . . . .
O10 O 0.5695(2) 0.8382(2) 0.88651(18) 0.0610(8) Uani 1 1 d . . . . .
O11 O 0.6784(3) 0.7025(2) 0.80004(16) 0.0656(9) Uani 1 1 d . . . . .
O12 O 0.7497(2) 0.5631(2) 0.85127(14) 0.0437(6) Uani 1 1 d . . . . .
O13 O 0.5031(2) 0.5079(2) 0.81027(13) 0.0486(7) Uani 1 1 d . . . . .
O14 O 0.4279(2) 0.4611(2) 0.91435(14) 0.0474(7) Uani 1 1 d . . . . .
N2 N 0.6060(2) 0.5748(2) 0.93961(16) 0.0366(7) Uani 1 1 d . . . . .
H2 H 0.631970 0.566423 0.986066 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8380(3) 0.6941(3) 1.0062(2) 0.0372(8) Uani 1 1 d . . . . .
C27 C 0.9344(3) 0.7276(3) 0.9877(2) 0.0460(9) Uani 1 1 d . . . . .
C28 C 1.0378(3) 0.6866(4) 1.0150(2) 0.0571(11) Uani 1 1 d . . . . .
H28 H 1.103082 0.710122 1.001441 0.068 Uiso 1 1 calc R U . . .
C29 C 1.0432(4) 0.6113(4) 1.0621(2) 0.0600(12) Uani 1 1 d . . . . .
H29 H 1.112632 0.582529 1.081000 0.072 Uiso 1 1 calc R U . . .
C30 C 0.9492(4) 0.5780(3) 1.0815(2) 0.0573(11) Uani 1 1 d . . . . .
H30 H 0.954083 0.526651 1.114280 0.069 Uiso 1 1 calc R U . . .
C31 C 0.8473(3) 0.6177(3) 1.0542(2) 0.0450(9) Uani 1 1 d . . . . .
H31 H 0.782734 0.593045 1.067995 0.054 Uiso 1 1 calc R U . . .
C32 C 0.7275(3) 0.7415(3) 0.9791(2) 0.0375(8) Uani 1 1 d . . . . .
H32 H 0.742940 0.811303 0.962953 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7108(3) 0.8444(3) 1.0917(2) 0.0440(9) Uani 1 1 d . . . . .
C34 C 0.6656(3) 0.8464(3) 1.1522(2) 0.0517(10) Uani 1 1 d . . . . .
H34 H 0.612239 0.791249 1.153734 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6984(4) 0.9292(4) 1.2106(3) 0.0639(13) Uani 1 1 d . . . . .
H35 H 0.667473 0.930937 1.252199 0.077 Uiso 1 1 calc R U . . .
C36 C 0.7769(4) 1.0097(4) 1.2081(3) 0.0665(13) Uani 1 1 d . . . . .
H36 H 0.800354 1.066244 1.248147 0.080 Uiso 1 1 calc R U . . .
C37 C 0.8203(4) 1.0067(3) 1.1472(3) 0.0629(12) Uani 1 1 d . . . . .
H37 H 0.873293 1.062032 1.145279 0.076 Uiso 1 1 calc R U . . .
C38 C 0.7879(3) 0.9245(3) 1.0887(2) 0.0514(10) Uani 1 1 d . . . . .
H38 H 0.818303 0.923227 1.046893 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6395(3) 0.6720(3) 0.91506(19) 0.0369(8) Uani 1 1 d . . . . .
C40 C 0.5380(3) 0.7408(3) 0.8954(2) 0.0419(9) Uani 1 1 d . . . . .
C41 C 0.4790(4) 0.9084(4) 0.8647(3) 0.0746(15) Uani 1 1 d . . . . .
H41A H 0.430504 0.877755 0.816508 0.112 Uiso 1 1 calc R U . . .
H41B H 0.511425 0.978856 0.861392 0.112 Uiso 1 1 calc R U . . .
H41C H 0.434751 0.915590 0.901507 0.112 Uiso 1 1 calc R U . . .
C42 C 0.6894(3) 0.6484(3) 0.8483(2) 0.0404(9) Uani 1 1 d . . . . .
C43 C 0.8002(4) 0.5362(4) 0.7892(2) 0.0615(12) Uani 1 1 d . . . . .
H43A H 0.742639 0.532982 0.742740 0.092 Uiso 1 1 calc R U . . .
H43B H 0.831973 0.466698 0.791915 0.092 Uiso 1 1 calc R U . . .
H43C H 0.859754 0.590830 0.791335 0.092 Uiso 1 1 calc R U . . .
C44 C 0.5953(3) 0.3644(3) 0.8866(2) 0.0424(9) Uani 1 1 d . . . . .
C45 C 0.6198(3) 0.3187(3) 0.9504(2) 0.0504(10) Uani 1 1 d . . . . .
H45 H 0.602225 0.352612 0.993853 0.060 Uiso 1 1 calc R U . . .
C46 C 0.6705(3) 0.2225(3) 0.9507(3) 0.0558(11) Uani 1 1 d . . . . .
H46 H 0.686412 0.190967 0.994666 0.067 Uiso 1 1 calc R U . . .
C47 C 0.6984(4) 0.1714(4) 0.8888(3) 0.0614(12) Uani 1 1 d . . . . .
C48 C 0.6723(4) 0.2187(4) 0.8246(3) 0.0693(13) Uani 1 1 d . . . . .
H48 H 0.689550 0.184479 0.781211 0.083 Uiso 1 1 calc R U . . .
C49 C 0.6222(4) 0.3140(4) 0.8229(2) 0.0577(11) Uani 1 1 d . . . . .
H49 H 0.605857 0.345276 0.778873 0.069 Uiso 1 1 calc R U . . .
C50 C 0.7560(4) 0.0686(4) 0.8911(3) 0.0813(16) Uani 1 1 d . . . . .
H50A H 0.740915 0.028895 0.841128 0.122 Uiso 1 1 calc R U . . .
H50B H 0.727429 0.025603 0.923015 0.122 Uiso 1 1 calc R U . . .
H50C H 0.837038 0.084614 0.910640 0.122 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
Cl1 C2 1.745(4) . ?
S1 O6 1.434(2) . ?
S1 O7 1.442(2) . ?
S1 N1 1.624(3) . ?
S1 C19 1.755(4) . ?
O1 C7 1.430(4) . ?
O1 C8 1.382(4) . ?
O2 C15 1.192(4) . ?
O3 C15 1.334(4) . ?
O3 C16 1.455(4) . ?
O4 C17 1.213(4) . ?
O5 C17 1.323(4) . ?
O5 C18 1.449(4) . ?
N1 H1 0.8800 . ?
N1 C14 1.460(4) . ?
C1 C2 1.395(5) . ?
C1 C6 1.402(5) . ?
C1 C7 1.510(5) . ?
C2 C3 1.385(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C14 1.563(5) . ?
C8 C9 1.376(5) . ?
C8 C13 1.376(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.555(5) . ?
C14 C17 1.544(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.396(5) . ?
C19 C24 1.382(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(6) . ?
C22 C23 1.398(5) . ?
C22 C25 1.521(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Cl2 C27 1.748(4) . ?
S2 O13 1.436(3) . ?
S2 O14 1.441(3) . ?
S2 N2 1.634(3) . ?
S2 C44 1.758(4) . ?
O8 C32 1.426(4) . ?
O8 C33 1.390(5) . ?
O9 C40 1.201(4) . ?
O10 C40 1.325(4) . ?
O10 C41 1.468(5) . ?
O11 C42 1.198(4) . ?
O12 C42 1.334(4) . ?
O12 C43 1.463(5) . ?
N2 H2 0.8800 . ?
N2 C39 1.453(4) . ?
C26 C27 1.384(5) . ?
C26 C31 1.401(5) . ?
C26 C32 1.510(5) . ?
C27 C28 1.400(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.366(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(5) . ?
C31 H31 0.9500 . ?
C32 H32 1.0000 . ?
C32 C39 1.556(5) . ?
C33 C34 1.385(5) . ?
C33 C38 1.381(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.550(5) . ?
C39 C42 1.532(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.379(5) . ?
C44 C49 1.404(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(6) . ?
C47 C48 1.398(6) . ?
C47 C50 1.507(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(6) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 S1 O7 120.03(15) . . ?
O6 S1 N1 108.19(14) . . ?
O6 S1 C19 109.12(16) . . ?
O7 S1 N1 107.50(14) . . ?
O7 S1 C19 105.64(15) . . ?
N1 S1 C19 105.45(16) . . ?
C8 O1 C7 119.3(3) . . ?
C15 O3 C16 114.6(3) . . ?
C17 O5 C18 115.5(3) . . ?
S1 N1 H1 118.0 . . ?
C14 N1 S1 124.1(2) . . ?
C14 N1 H1 118.0 . . ?
C2 C1 C6 117.0(4) . . ?
C2 C1 C7 121.4(3) . . ?
C6 C1 C7 121.6(3) . . ?
C1 C2 Cl1 119.9(3) . . ?
C3 C2 Cl1 118.2(3) . . ?
C3 C2 C1 121.8(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 H6 119.5 . . ?
O1 C7 C1 113.2(3) . . ?
O1 C7 H7 109.1 . . ?
O1 C7 C14 101.1(3) . . ?
C1 C7 H7 109.1 . . ?
C1 C7 C14 114.8(3) . . ?
C14 C7 H7 109.1 . . ?
C9 C8 O1 124.9(3) . . ?
C9 C8 C13 120.6(4) . . ?
C13 C8 O1 114.5(3) . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.1(4) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.8(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N1 C14 C7 107.7(3) . . ?
N1 C14 C15 110.1(3) . . ?
N1 C14 C17 111.2(3) . . ?
C15 C14 C7 109.1(3) . . ?
C17 C14 C7 111.1(3) . . ?
C17 C14 C15 107.7(3) . . ?
O2 C15 O3 124.7(4) . . ?
O2 C15 C14 123.6(3) . . ?
O3 C15 C14 111.6(3) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 O5 124.9(3) . . ?
O4 C17 C14 123.1(3) . . ?
O5 C17 C14 112.0(3) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 S1 119.0(3) . . ?
C24 C19 S1 120.2(3) . . ?
C24 C19 C20 120.4(3) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(4) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 118.1(4) . . ?
C21 C22 C25 121.4(4) . . ?
C23 C22 C25 120.5(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.8(4) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O13 S2 O14 120.28(16) . . ?
O13 S2 N2 107.70(15) . . ?
O13 S2 C44 108.28(18) . . ?
O14 S2 N2 107.86(16) . . ?
O14 S2 C44 106.03(16) . . ?
N2 S2 C44 105.84(16) . . ?
C33 O8 C32 117.0(3) . . ?
C40 O10 C41 116.1(3) . . ?
C42 O12 C43 115.4(3) . . ?
S2 N2 H2 119.1 . . ?
C39 N2 S2 121.9(2) . . ?
C39 N2 H2 119.1 . . ?
C27 C26 C31 117.6(3) . . ?
C27 C26 C32 121.7(3) . . ?
C31 C26 C32 120.7(3) . . ?
C26 C27 Cl2 120.9(3) . . ?
C26 C27 C28 121.8(4) . . ?
C28 C27 Cl2 117.4(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.7(4) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(4) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.7(4) . . ?
C30 C31 H31 119.7 . . ?
O8 C32 C26 111.6(3) . . ?
O8 C32 H32 108.5 . . ?
O8 C32 C39 102.9(3) . . ?
C26 C32 H32 108.5 . . ?
C26 C32 C39 116.5(3) . . ?
C39 C32 H32 108.5 . . ?
C34 C33 O8 114.8(3) . . ?
C38 C33 O8 124.6(4) . . ?
C38 C33 C34 120.6(4) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.1(5) . . ?
C38 C37 H37 119.5 . . ?
C33 C38 C37 119.2(4) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
N2 C39 C32 109.8(3) . . ?
N2 C39 C40 110.5(3) . . ?
N2 C39 C42 111.8(3) . . ?
C40 C39 C32 106.0(3) . . ?
C42 C39 C32 109.1(3) . . ?
C42 C39 C40 109.5(3) . . ?
O9 C40 O10 124.9(3) . . ?
O9 C40 C39 123.3(3) . . ?
O10 C40 C39 111.8(3) . . ?
O10 C41 H41A 109.5 . . ?
O10 C41 H41B 109.5 . . ?
O10 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C42 O12 123.9(4) . . ?
O11 C42 C39 123.6(4) . . ?
O12 C42 C39 112.5(3) . . ?
O12 C43 H43A 109.5 . . ?
O12 C43 H43B 109.5 . . ?
O12 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 S2 119.9(3) . . ?
C45 C44 C49 119.8(4) . . ?
C49 C44 S2 120.1(3) . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.4(4) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 121.9(4) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C48 117.8(4) . . ?
C46 C47 C50 120.9(5) . . ?
C48 C47 C50 121.3(5) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.5(5) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 H49 120.2 . . ?
C48 C49 C44 119.6(4) . . ?
C48 C49 H49 120.2 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C2 C3 C4 178.1(4) . . . . ?
S1 N1 C14 C7 -172.5(2) . . . . ?
S1 N1 C14 C15 68.6(3) . . . . ?
S1 N1 C14 C17 -50.6(4) . . . . ?
S1 C19 C20 C21 -171.5(3) . . . . ?
S1 C19 C24 C23 172.0(3) . . . . ?
O1 C7 C14 N1 -56.0(3) . . . . ?
O1 C7 C14 C15 63.5(3) . . . . ?
O1 C7 C14 C17 -178.0(3) . . . . ?
O1 C8 C9 C10 179.0(4) . . . . ?
O1 C8 C13 C12 -177.6(3) . . . . ?
O6 S1 N1 C14 5.8(3) . . . . ?
O6 S1 C19 C20 -9.6(3) . . . . ?
O6 S1 C19 C24 177.3(3) . . . . ?
O7 S1 N1 C14 -125.2(3) . . . . ?
O7 S1 C19 C20 120.7(3) . . . . ?
O7 S1 C19 C24 -52.4(3) . . . . ?
N1 S1 C19 C20 -125.6(3) . . . . ?
N1 S1 C19 C24 61.3(3) . . . . ?
N1 C14 C15 O2 -11.8(5) . . . . ?
N1 C14 C15 O3 165.9(3) . . . . ?
N1 C14 C17 O4 141.8(3) . . . . ?
N1 C14 C17 O5 -40.5(4) . . . . ?
C1 C2 C3 C4 -2.1(7) . . . . ?
C1 C7 C14 N1 66.2(4) . . . . ?
C1 C7 C14 C15 -174.3(3) . . . . ?
C1 C7 C14 C17 -55.8(4) . . . . ?
C2 C1 C6 C5 -1.5(6) . . . . ?
C2 C1 C7 O1 -147.9(3) . . . . ?
C2 C1 C7 C14 96.7(4) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C3 C4 C5 C6 -1.6(8) . . . . ?
C4 C5 C6 C1 1.4(7) . . . . ?
C6 C1 C2 Cl1 -178.4(3) . . . . ?
C6 C1 C2 C3 1.9(6) . . . . ?
C6 C1 C7 O1 31.7(5) . . . . ?
C6 C1 C7 C14 -83.7(4) . . . . ?
C7 O1 C8 C9 -7.4(6) . . . . ?
C7 O1 C8 C13 171.4(3) . . . . ?
C7 C1 C2 Cl1 1.2(5) . . . . ?
C7 C1 C2 C3 -178.5(4) . . . . ?
C7 C1 C6 C5 178.9(4) . . . . ?
C7 C14 C15 O2 -129.9(4) . . . . ?
C7 C14 C15 O3 47.9(4) . . . . ?
C7 C14 C17 O4 -98.3(4) . . . . ?
C7 C14 C17 O5 79.5(3) . . . . ?
C8 O1 C7 C1 72.4(4) . . . . ?
C8 O1 C7 C14 -164.2(3) . . . . ?
C8 C9 C10 C11 -1.8(9) . . . . ?
C9 C8 C13 C12 1.2(6) . . . . ?
C9 C10 C11 C12 1.7(9) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C11 C12 C13 C8 -1.3(6) . . . . ?
C13 C8 C9 C10 0.3(7) . . . . ?
C15 C14 C17 O4 21.1(5) . . . . ?
C15 C14 C17 O5 -161.1(3) . . . . ?
C16 O3 C15 O2 -9.7(5) . . . . ?
C16 O3 C15 C14 172.6(3) . . . . ?
C17 C14 C15 O2 109.5(4) . . . . ?
C17 C14 C15 O3 -72.8(3) . . . . ?
C18 O5 C17 O4 -1.4(5) . . . . ?
C18 O5 C17 C14 -179.1(3) . . . . ?
C19 S1 N1 C14 122.5(3) . . . . ?
C19 C20 C21 C22 -0.9(6) . . . . ?
C20 C19 C24 C23 -1.0(5) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C20 C21 C22 C25 179.6(4) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C22 C23 C24 C19 -0.3(6) . . . . ?
C24 C19 C20 C21 1.6(5) . . . . ?
C25 C22 C23 C24 -179.0(4) . . . . ?
Cl2 C27 C28 C29 178.9(3) . . . . ?
S2 N2 C39 C32 -175.2(2) . . . . ?
S2 N2 C39 C40 68.2(4) . . . . ?
S2 N2 C39 C42 -54.0(4) . . . . ?
S2 C44 C45 C46 175.1(3) . . . . ?
S2 C44 C49 C48 -175.1(3) . . . . ?
O8 C32 C39 N2 -58.9(3) . . . . ?
O8 C32 C39 C40 60.4(3) . . . . ?
O8 C32 C39 C42 178.2(3) . . . . ?
O8 C33 C34 C35 -177.9(3) . . . . ?
O8 C33 C38 C37 177.7(4) . . . . ?
O13 S2 N2 C39 7.0(3) . . . . ?
O13 S2 C44 C45 -177.4(3) . . . . ?
O13 S2 C44 C49 -2.0(4) . . . . ?
O14 S2 N2 C39 -124.3(3) . . . . ?
O14 S2 C44 C45 -47.1(3) . . . . ?
O14 S2 C44 C49 128.4(3) . . . . ?
N2 S2 C44 C45 67.4(3) . . . . ?
N2 S2 C44 C49 -117.2(3) . . . . ?
N2 C39 C40 O9 -11.3(5) . . . . ?
N2 C39 C40 O10 167.9(3) . . . . ?
N2 C39 C42 O11 146.2(4) . . . . ?
N2 C39 C42 O12 -36.0(4) . . . . ?
C26 C27 C28 C29 -0.5(7) . . . . ?
C26 C32 C39 N2 63.5(4) . . . . ?
C26 C32 C39 C40 -177.1(3) . . . . ?
C26 C32 C39 C42 -59.3(4) . . . . ?
C27 C26 C31 C30 0.0(6) . . . . ?
C27 C26 C32 O8 -138.3(4) . . . . ?
C27 C26 C32 C39 103.9(4) . . . . ?
C27 C28 C29 C30 -0.1(7) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C29 C30 C31 C26 -0.5(6) . . . . ?
C31 C26 C27 Cl2 -178.8(3) . . . . ?
C31 C26 C27 C28 0.5(6) . . . . ?
C31 C26 C32 O8 38.7(5) . . . . ?
C31 C26 C32 C39 -79.1(4) . . . . ?
C32 O8 C33 C34 -167.9(3) . . . . ?
C32 O8 C33 C38 14.8(5) . . . . ?
C32 C26 C27 Cl2 -1.8(5) . . . . ?
C32 C26 C27 C28 177.6(4) . . . . ?
C32 C26 C31 C30 -177.1(4) . . . . ?
C32 C39 C40 O9 -130.1(4) . . . . ?
C32 C39 C40 O10 49.1(4) . . . . ?
C32 C39 C42 O11 -92.1(4) . . . . ?
C32 C39 C42 O12 85.7(3) . . . . ?
C33 O8 C32 C26 73.1(4) . . . . ?
C33 O8 C32 C39 -161.2(3) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C33 C38 C37 0.5(6) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C35 C36 C37 C38 -0.6(6) . . . . ?
C36 C37 C38 C33 0.0(6) . . . . ?
C38 C33 C34 C35 -0.5(6) . . . . ?
C40 C39 C42 O11 23.5(5) . . . . ?
C40 C39 C42 O12 -158.7(3) . . . . ?
C41 O10 C40 O9 -3.3(6) . . . . ?
C41 O10 C40 C39 177.5(4) . . . . ?
C42 C39 C40 O9 112.3(4) . . . . ?
C42 C39 C40 O10 -68.5(4) . . . . ?
C43 O12 C42 O11 -2.0(5) . . . . ?
C43 O12 C42 C39 -179.8(3) . . . . ?
C44 S2 N2 C39 122.6(3) . . . . ?
C44 C45 C46 C47 0.7(6) . . . . ?
C45 C44 C49 C48 0.3(6) . . . . ?
C45 C46 C47 C48 -1.0(6) . . . . ?
C45 C46 C47 C50 178.4(4) . . . . ?
C46 C47 C48 C49 1.0(7) . . . . ?
C47 C48 C49 C44 -0.7(7) . . . . ?
C49 C44 C45 C46 -0.3(6) . . . . ?
C50 C47 C48 C49 -178.4(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.201 0.456 0.719 239.4 77.4 ?
2 -0.201 0.544 0.281 239.4 77.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
