# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_zhangjialu_0112
_database_code_depnum_ccdc_archive 'CCDC 2084883'
loop_
_audit_author_name
_audit_author_address
'Jia-Lu Zhang'
;Lanzhou University 
China
;
_audit_update_record             
;
2021-05-20 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-01-15
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.11.30 svn.r3537 for Rigaku Oxford Diffraction, GUI svn.r5622)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H31 N O6 S, C H Cl3'
_chemical_formula_sum            'C39 H32 Cl3 N O6 S'
_chemical_formula_weight         749.06
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.77070(10)
_cell_length_b                   9.87040(10)
_cell_length_c                   19.0616(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.1800(10)
_cell_angle_gamma                90
_cell_volume                     1819.61(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7970
_cell_measurement_theta_min      2.3120
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31466
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.023
_diffrn_reflns_theta_min         2.342
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  57.00   0.50    0.05    --   46.32  77.00 -30.00   60
  2  ω     24.00  50.00   0.50    0.05    --   46.32  77.00 -60.00   52
  3  ω     24.00  49.00   0.50    0.05    --   46.32  77.00   0.00   50
  4  ω     32.00  59.00   0.50    0.05    --   46.32  57.00 -60.00   54
  5  ω     25.00  52.00   0.50    0.05    --   46.32  77.00 -90.00   54
  6  ω     24.00  51.00   0.50    0.05    --   46.32  77.00-120.00   54
  7  ω     33.00  65.00   0.50    0.05    --   46.32  57.00-150.00   64
  8  ω     26.00  67.00   0.50    0.05    --   46.32  77.00-180.00   82
  9  ω     39.00  68.00   0.50    0.05    --   46.32  57.00-120.00   58
 10  ω     35.00  94.00   0.50    0.05    --   46.32  19.00 -60.00  118
 11  ω     23.00  48.00   0.50    0.05    --   46.32   3.00-156.00   50
 12  ω    -65.00 -31.00   0.50    0.05    --  -46.32 -67.00 -14.48   68
 13  ω    -81.00 -34.00   0.50    0.05    --  -46.32 -37.00 -30.00   94
 14  ω    -98.00 -55.00   0.50    0.05    --  -46.32  -3.00  24.00   86
 15  ω    -86.00 -36.00   0.50    0.05    --  -46.32 -37.00 -90.00  100
 16  ω    -42.00 -17.00   0.50    0.05    --  -46.32   3.00-156.00   50
 17  ω    -93.00 -14.00   0.50    0.05    --  -46.32 125.00 -30.00  158
 18  ω    -69.00 -29.00   0.50    0.10    -- -102.00  61.00-180.00   80
 19  ω      4.00  29.00   0.50    0.05    --  -46.32  27.00 -67.12   50
 20  ω     88.00 174.00   0.50    0.10    --  103.99  61.00-120.00  172
 21  ω    123.00 155.00   0.50    0.10    --  103.99  -3.00  24.00   64
 22  ω    102.00 127.00   0.50    0.10    --  103.99   3.00-156.00   50
 23  ω     32.00  73.00   0.50    0.10    --  103.99 -61.00-180.00   82
 24  ω     31.00 103.00   0.50    0.10    --  103.99 -94.00-180.00  144
 25  ω     27.00  67.00   0.50    0.05    --   46.32-125.00-150.00   80
 26  ω     32.00 106.00   0.50    0.10    --  103.99 -94.00 -90.00  148
 27  ω     58.00  84.00   0.50    0.10    --  103.99 -94.00 -60.00   52
 28  ω     31.00 112.00   0.50    0.10    --  103.99-125.00  90.00  162
 29  ω     33.00 105.00   0.50    0.10    --  103.99 -94.00 120.00  144
 30  ω   -104.00 -78.00   0.50    0.10    -- -102.00 -80.00 -37.92   52
 31  ω   -107.00 -81.00   0.50    0.10    -- -102.00 -78.00 -10.70   52
 32  ω   -175.00-110.00   0.50    0.10    -- -102.00 -78.00 -10.70  130
 33  ω   -162.00-136.00   0.50    0.10    -- -102.00 -77.00   0.00   52
 34  ω   -105.00 -79.00   0.50    0.10    -- -102.00 -77.00  60.00   52
 35  ω   -104.00 -79.00   0.50    0.10    -- -102.00 -77.00 -30.00   50
 36  ω   -106.00 -79.00   0.50    0.10    -- -102.00 -78.00 -51.65   54
 37  ω   -115.00 -84.00   0.50    0.10    -- -102.00 -77.00 -60.00   62
 38  ω   -104.00 -79.00   0.50    0.10    -- -102.00 -77.00-120.00   50
 39  ω   -106.00 -80.00   0.50    0.10    -- -102.00 -77.00-150.00   52
 40  ω   -172.00-146.00   0.50    0.10    -- -102.00 -77.00-120.00   52
 41  ω   -169.00-144.00   0.50    0.10    -- -102.00 -77.00 -60.00   50
 42  ω   -112.00 -83.00   0.50    0.10    -- -102.00 -77.00 -90.00   58
 43  ω   -106.00 -80.00   0.50    0.10    -- -102.00 -74.00-134.53   52
 44  ω   -105.00 -80.00   0.50    0.10    -- -102.00 -75.00-106.72   50
 45  ω   -106.00 -81.00   0.50    0.10    -- -102.00 -73.00 -87.92   50
 46  ω   -104.00 -79.00   0.50    0.10    -- -102.00 -77.00   0.00   50
 47  ω   -108.00 -82.00   0.50    0.10    -- -102.00 -71.00 -30.07   52
 48  ω   -106.00 -81.00   0.50    0.10    -- -102.00 -72.00  -2.44   50
 49  ω   -105.00 -80.00   0.50    0.10    -- -102.00 -77.00  30.00   50
 50  ω   -117.00 -81.00   0.50    0.10    -- -102.00 -72.00  42.81   72
 51  ω   -125.00 -81.00   0.50    0.10    -- -102.00 -72.00  31.98   88
 52  ω   -108.00 -83.00   0.50    0.10    -- -102.00 -71.00  11.89   50
 53  ω   -110.00 -84.00   0.50    0.10    -- -102.00 -64.00 -22.43   52
 54  ω   -112.00 -85.00   0.50    0.10    -- -102.00 -63.00 -31.15   54
 55  ω   -107.00 -82.00   0.50    0.10    -- -102.00 -69.00 -87.38   50
 56  ω   -110.00 -85.00   0.50    0.10    -- -102.00 -61.00 -90.00   50
 57  ω   -111.00 -86.00   0.50    0.10    -- -102.00 -61.00 -51.65   50
 58  ω   -166.00-141.00   0.50    0.10    -- -102.00 -69.00 -87.38   50
 59  ω   -127.00 -85.00   0.50    0.10    -- -102.00 -61.00 -63.76   84
 60  ω   -110.00 -85.00   0.50    0.10    -- -102.00 -61.00   0.00   50
 61  ω   -123.00 -85.00   0.50    0.10    -- -102.00 -62.00  -6.84   76
 62  ω   -110.00 -85.00   0.50    0.10    -- -102.00 -61.00  60.00   50
 63  ω   -144.00-117.00   0.50    0.10    -- -102.00 -61.00  60.00   54
 64  ω   -160.00-135.00   0.50    0.10    -- -102.00 -62.00  -6.84   50
 65  ω   -144.00 -91.00   0.50    0.10    -- -102.00 -45.00  -9.65  106
 66  ω   -111.00 -86.00   0.50    0.10    -- -102.00 -60.00 -40.69   50
 67  ω   -131.00-106.00   0.50    0.10    -- -102.00 -45.00-101.13   50
 68  ω   -110.00 -85.00   0.50    0.10    -- -102.00 -61.00-120.00   50
 69  ω   -114.00 -89.00   0.50    0.10    -- -102.00 -47.00-143.75   50
 70  ω   -173.00-147.00   0.50    0.10    -- -102.00 -47.00-143.75   52
 71  ω   -114.00 -89.00   0.50    0.10    -- -102.00  -3.00  24.00   50
 72  ω    -85.00 -59.00   0.50    0.10    -- -102.00  -3.00  24.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1079032000
_diffrn_orient_matrix_UB_12      0.0015676000
_diffrn_orient_matrix_UB_13      0.0673498000
_diffrn_orient_matrix_UB_21      0.1171323000
_diffrn_orient_matrix_UB_22      -0.0072837000
_diffrn_orient_matrix_UB_23      -0.0460950000
_diffrn_orient_matrix_UB_31      0.0044030000
_diffrn_orient_matrix_UB_32      0.1558585000
_diffrn_orient_matrix_UB_33      -0.0028617000
_diffrn_oxdiff_digest_frames     
;
0190aa058f6d47442bc6a75233f6f4f46400060c7c5
;
_diffrn_oxdiff_digest_hkl        
;
01e9c3ac1e364ae659a2072b729e370af5f881
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    0.887
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                6395
_reflns_number_total             6907
_reflns_odcompleteness_completeness 99.86
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 2533 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.2230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1057
_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. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C7(H7), C9(H9), C48(H48)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
3.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C13(H13), C37(H37), C2(H2), C3(H3), C5(H5), C14(H14), C45(H45),
 C4(H4), C36(H36), C16(H16), C35(H35), C15(H15), C34(H34), C44(H44), C42(H42),
 C21(H21), C24(H24), C23(H23), C25(H25), C22(H22)
3.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C46(H46A,H46B,H46C)
;
_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
S26 S -0.04034(8) 0.68478(9) 0.66800(4) 0.0593(2) Uani 1 1 d . . . . .
Cl50 Cl 0.32850(13) 0.38066(16) 0.49240(7) 0.1020(4) Uani 1 1 d . . . . .
Cl47 Cl 0.55649(11) 0.25783(18) 0.57986(6) 0.1038(4) Uani 1 1 d . . . . .
Cl49 Cl 0.31770(17) 0.09847(17) 0.52336(8) 0.1109(4) Uani 1 1 d . . . . .
O18 O 0.2622(3) 0.5071(3) 0.95228(11) 0.0621(6) Uani 1 1 d . . . . .
O31 O 0.2949(2) 0.2265(3) 0.71236(13) 0.0693(7) Uani 1 1 d . . . . .
O28 O -0.1453(3) 0.7238(3) 0.70858(16) 0.0836(9) Uani 1 1 d . . . . .
O19 O 0.0740(3) 0.4247(3) 0.88645(14) 0.0738(7) Uani 1 1 d . . . . .
N10 N 0.1079(2) 0.7009(3) 0.72245(12) 0.0498(6) Uani 1 1 d . . . . .
O27 O -0.0238(3) 0.7531(3) 0.60416(14) 0.0819(8) Uani 1 1 d . . . . .
O38 O 0.6237(3) 0.2966(3) 0.86973(15) 0.0835(9) Uani 1 1 d . . . . .
C12 C 0.3513(3) 0.6461(3) 0.87225(14) 0.0461(6) Uani 1 1 d . . . . .
C7 C 0.2628(3) 0.4786(3) 0.77403(13) 0.0432(6) Uani 1 1 d . . . . .
H7 H 0.179286 0.429699 0.753583 0.052 Uiso 1 1 calc R . . . .
C30 C 0.3857(3) 0.2532(3) 0.76087(14) 0.0474(6) Uani 1 1 d . . . . .
C40 C -0.0579(3) 0.5102(3) 0.64941(16) 0.0514(7) Uani 1 1 d . . . . .
C11 C 0.1739(3) 0.4959(4) 0.89048(16) 0.0531(7) Uani 1 1 d . . . . .
C8 C 0.2243(3) 0.5793(3) 0.83152(13) 0.0437(6) Uani 1 1 d . . . . .
C29 C 0.3705(3) 0.3757(3) 0.80669(15) 0.0519(7) Uani 1 1 d . . . . .
H29A H 0.459375 0.420776 0.816550 0.062 Uiso 1 1 calc R . . . .
H29B H 0.345473 0.345286 0.851561 0.062 Uiso 1 1 calc R . . . .
C32 C 0.5107(3) 0.1651(3) 0.77478(15) 0.0481(6) Uani 1 1 d . . . . .
C9 C 0.1028(3) 0.6711(3) 0.79818(14) 0.0475(6) Uani 1 1 d . . . . .
H9 H 0.017394 0.620150 0.800303 0.057 Uiso 1 1 calc R . . . .
C41 C 0.0023(4) 0.4576(4) 0.59392(18) 0.0640(9) Uani 1 1 d . . . . .
H41 H 0.045712 0.514418 0.565015 0.077 Uiso 1 1 calc R . . . .
C17 C 0.3685(3) 0.5957(4) 0.94045(15) 0.0555(7) Uani 1 1 d . . . . .
C33 C 0.6271(3) 0.1887(4) 0.82583(16) 0.0559(7) Uani 1 1 d . . . . .
C6 C 0.3119(3) 0.5644(3) 0.71692(14) 0.0482(6) Uani 1 1 d . . . . .
C13 C 0.4493(3) 0.7348(4) 0.85388(18) 0.0587(8) Uani 1 1 d . . . . .
H13 H 0.441211 0.771006 0.808434 0.070 Uiso 1 1 calc R . . . .
C37 C 0.5136(4) 0.0513(4) 0.73181(19) 0.0611(8) Uani 1 1 d . . . . .
H37 H 0.437291 0.032639 0.698196 0.073 Uiso 1 1 calc R . . . .
C1 C 0.2327(3) 0.6774(3) 0.69338(13) 0.0490(6) Uani 1 1 d . . . . .
C2 C 0.2752(4) 0.7666(4) 0.64429(17) 0.0675(9) Uani 1 1 d . . . . .
H2 H 0.222371 0.842634 0.629787 0.081 Uiso 1 1 calc R . . . .
C3 C 0.3964(5) 0.7413(5) 0.6173(2) 0.0823(12) Uani 1 1 d . . . . .
H3 H 0.424294 0.799298 0.583609 0.099 Uiso 1 1 calc R . . . .
C5 C 0.4352(4) 0.5444(4) 0.68997(19) 0.0644(9) Uani 1 1 d . . . . .
H5 H 0.491440 0.471416 0.705899 0.077 Uiso 1 1 calc R . . . .
C14 C 0.5603(4) 0.7689(5) 0.9047(2) 0.0786(11) Uani 1 1 d . . . . .
H14 H 0.626172 0.830006 0.893328 0.094 Uiso 1 1 calc R . . . .
C20 C 0.0924(3) 0.8011(4) 0.84034(16) 0.0569(8) Uani 1 1 d . . . . .
C45 C -0.1219(4) 0.4265(5) 0.6925(2) 0.0681(10) Uani 1 1 d . . . . .
H45 H -0.164285 0.462568 0.729036 0.082 Uiso 1 1 calc R . . . .
C4 C 0.4756(5) 0.6312(5) 0.6398(2) 0.0817(12) Uani 1 1 d . . . . .
H4 H 0.557090 0.614718 0.621324 0.098 Uiso 1 1 calc R . . . .
C36 C 0.6263(4) -0.0348(4) 0.7375(2) 0.0756(11) Uani 1 1 d . . . . .
H36 H 0.625928 -0.110208 0.708144 0.091 Uiso 1 1 calc R . . . .
C16 C 0.4785(5) 0.6259(5) 0.99131(19) 0.0755(11) Uani 1 1 d . . . . .
H16 H 0.487067 0.588581 1.036524 0.091 Uiso 1 1 calc R . . . .
C35 C 0.7390(4) -0.0067(5) 0.7874(2) 0.0786(11) Uani 1 1 d . . . . .
H35 H 0.816105 -0.062923 0.791177 0.094 Uiso 1 1 calc R . . . .
C15 C 0.5745(5) 0.7137(5) 0.9720(2) 0.0849(13) Uani 1 1 d . . . . .
H15 H 0.650930 0.736669 1.004676 0.102 Uiso 1 1 calc R . . . .
C34 C 0.7392(4) 0.1009(5) 0.8307(2) 0.0732(10) Uani 1 1 d . . . . .
H34 H 0.815804 0.116785 0.864649 0.088 Uiso 1 1 calc R . . . .
C44 C -0.1224(5) 0.2887(5) 0.6811(2) 0.0789(11) Uani 1 1 d . . . . .
H44 H -0.164414 0.232091 0.710646 0.095 Uiso 1 1 calc R . . . .
C48 C 0.3768(4) 0.2559(5) 0.55563(19) 0.0750(10) Uani 1 1 d . . . . .
H48 H 0.333565 0.276483 0.597740 0.090 Uiso 1 1 calc R . . . .
C42 C -0.0029(4) 0.3204(4) 0.5820(2) 0.0736(10) Uani 1 1 d . . . . .
H42 H 0.033784 0.285407 0.543387 0.088 Uiso 1 1 calc R . . . .
C21 C 0.1453(4) 0.9218(4) 0.8216(3) 0.0771(11) Uani 1 1 d . . . . .
H21 H 0.187173 0.926616 0.780819 0.093 Uiso 1 1 calc R . . . .
C24 C 0.0217(6) 0.9143(8) 0.9415(2) 0.1025(19) Uani 1 1 d . U . . .
H24 H -0.020472 0.911705 0.982211 0.123 Uiso 1 1 calc R . . . .
C43 C -0.0617(4) 0.2324(4) 0.6265(2) 0.0735(10) Uani 1 1 d . . . . .
C23 C 0.0772(6) 1.0323(8) 0.9214(3) 0.110(2) Uani 1 1 d . U . . .
H23 H 0.073381 1.109849 0.948783 0.132 Uiso 1 1 calc R . . . .
C25 C 0.0282(4) 0.7956(5) 0.90049(18) 0.0812(13) Uani 1 1 d . . . . .
H25 H -0.010251 0.714994 0.913769 0.097 Uiso 1 1 calc R . . . .
C22 C 0.1376(5) 1.0372(6) 0.8622(3) 0.1022(17) Uani 1 1 d . U . . .
H22 H 0.174266 1.118322 0.848492 0.123 Uiso 1 1 calc R . . . .
C39 C 0.7432(4) 0.3327(6) 0.9180(3) 0.0994(16) Uani 1 1 d . . . . .
H39A H 0.814813 0.362494 0.891927 0.149 Uiso 1 1 calc GR . . . .
H39B H 0.774916 0.255378 0.946267 0.149 Uiso 1 1 calc GR . . . .
H39C H 0.720376 0.404501 0.948245 0.149 Uiso 1 1 calc GR . . . .
C46 C -0.0603(8) 0.0820(6) 0.6145(4) 0.132(2) Uani 1 1 d . . . . .
H46A H -0.102468 0.037015 0.650568 0.198 Uiso 1 1 calc GR . . . .
H46B H 0.033506 0.051504 0.616348 0.198 Uiso 1 1 calc GR . . . .
H46C H -0.110886 0.061280 0.568789 0.198 Uiso 1 1 calc GR . . . .


_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
S26 O28 1.423(3) . ?
S26 N10 1.665(2) . ?
S26 O27 1.420(3) . ?
S26 C40 1.763(3) . ?
Cl50 C48 1.741(5) . ?
Cl47 C48 1.751(4) . ?
Cl49 C48 1.739(5) . ?
O18 C11 1.362(4) . ?
O18 C17 1.400(5) . ?
O31 C30 1.216(4) . ?
O19 C11 1.196(4) . ?
N10 C9 1.481(3) . ?
N10 C1 1.429(4) . ?
O38 C33 1.358(4) . ?
O38 C39 1.425(5) . ?
C12 C8 1.517(4) . ?
C12 C17 1.380(4) . ?
C12 C13 1.379(5) . ?
C7 H7 0.9800 . ?
C7 C8 1.565(4) . ?
C7 C29 1.529(4) . ?
C7 C6 1.510(4) . ?
C30 C29 1.511(4) . ?
C30 C32 1.492(4) . ?
C40 C41 1.382(5) . ?
C40 C45 1.377(5) . ?
C11 C8 1.530(4) . ?
C8 C9 1.555(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C32 C33 1.407(4) . ?
C32 C37 1.393(5) . ?
C9 H9 0.9800 . ?
C9 C20 1.525(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.372(6) . ?
C17 C16 1.374(5) . ?
C33 C34 1.389(5) . ?
C6 C1 1.395(4) . ?
C6 C5 1.390(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.383(5) . ?
C1 C2 1.390(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(6) . ?
C20 C21 1.366(6) . ?
C20 C25 1.385(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.377(6) . ?
C4 H4 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.378(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.366(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.346(7) . ?
C15 H15 0.9300 . ?
C34 H34 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.385(6) . ?
C48 H48 0.9800 . ?
C42 H42 0.9300 . ?
C42 C43 1.393(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.362(9) . ?
C24 C25 1.414(8) . ?
C43 C46 1.503(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.348(9) . ?
C25 H25 0.9300 . ?
C22 H22 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

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
O28 S26 N10 105.39(14) . . ?
O28 S26 C40 108.50(18) . . ?
N10 S26 C40 105.66(13) . . ?
O27 S26 O28 121.05(19) . . ?
O27 S26 N10 107.09(16) . . ?
O27 S26 C40 108.15(17) . . ?
C11 O18 C17 107.8(2) . . ?
C9 N10 S26 116.23(19) . . ?
C1 N10 S26 117.23(18) . . ?
C1 N10 C9 119.6(2) . . ?
C33 O38 C39 120.3(3) . . ?
C17 C12 C8 107.9(3) . . ?
C13 C12 C8 133.8(3) . . ?
C13 C12 C17 118.2(3) . . ?
C8 C7 H7 108.7 . . ?
C29 C7 H7 108.7 . . ?
C29 C7 C8 110.9(2) . . ?
C6 C7 H7 108.7 . . ?
C6 C7 C8 106.3(2) . . ?
C6 C7 C29 113.3(2) . . ?
O31 C30 C29 119.5(3) . . ?
O31 C30 C32 119.9(3) . . ?
C32 C30 C29 120.6(2) . . ?
C41 C40 S26 118.8(3) . . ?
C45 C40 S26 120.4(2) . . ?
C45 C40 C41 120.7(3) . . ?
O18 C11 C8 111.1(3) . . ?
O19 C11 O18 121.0(3) . . ?
O19 C11 C8 127.9(3) . . ?
C12 C8 C7 111.9(2) . . ?
C12 C8 C11 100.6(2) . . ?
C12 C8 C9 118.5(3) . . ?
C11 C8 C7 107.9(2) . . ?
C11 C8 C9 107.9(2) . . ?
C9 C8 C7 109.3(2) . . ?
C7 C29 H29A 108.6 . . ?
C7 C29 H29B 108.6 . . ?
C30 C29 C7 114.5(2) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C33 C32 C30 125.9(3) . . ?
C37 C32 C30 116.8(3) . . ?
C37 C32 C33 117.3(3) . . ?
N10 C9 C8 112.6(2) . . ?
N10 C9 H9 106.8 . . ?
N10 C9 C20 111.1(3) . . ?
C8 C9 H9 106.8 . . ?
C20 C9 C8 112.3(2) . . ?
C20 C9 H9 106.8 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(4) . . ?
C42 C41 H41 120.4 . . ?
C12 C17 O18 112.5(3) . . ?
C16 C17 O18 123.1(3) . . ?
C16 C17 C12 124.4(4) . . ?
O38 C33 C32 117.9(3) . . ?
O38 C33 C34 122.4(3) . . ?
C34 C33 C32 119.7(3) . . ?
C1 C6 C7 117.5(2) . . ?
C5 C6 C7 124.6(3) . . ?
C5 C6 C1 117.7(3) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(3) . . ?
C14 C13 H13 120.7 . . ?
C32 C37 H37 118.9 . . ?
C36 C37 C32 122.2(3) . . ?
C36 C37 H37 118.9 . . ?
C6 C1 N10 118.1(3) . . ?
C2 C1 N10 120.8(3) . . ?
C2 C1 C6 121.2(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.4 . . ?
C21 C20 C9 122.7(3) . . ?
C21 C20 C25 118.9(4) . . ?
C25 C20 C9 118.4(4) . . ?
C40 C45 H45 120.4 . . ?
C40 C45 C44 119.3(3) . . ?
C44 C45 H45 120.4 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C37 C36 H36 120.7 . . ?
C35 C36 C37 118.6(4) . . ?
C35 C36 H36 120.7 . . ?
C17 C16 H16 121.8 . . ?
C15 C16 C17 116.5(4) . . ?
C15 C16 H16 121.8 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H34 119.4 . . ?
C45 C44 H44 119.2 . . ?
C45 C44 C43 121.5(4) . . ?
C43 C44 H44 119.2 . . ?
Cl50 C48 Cl47 109.8(3) . . ?
Cl50 C48 H48 108.3 . . ?
Cl47 C48 H48 108.3 . . ?
Cl49 C48 Cl50 110.1(2) . . ?
Cl49 C48 Cl47 111.9(3) . . ?
Cl49 C48 H48 108.3 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.5(4) . . ?
C43 C42 H42 119.2 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.3(4) . . ?
C22 C21 H21 119.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C44 C43 C42 117.7(4) . . ?
C44 C43 C46 121.6(5) . . ?
C42 C43 C46 120.7(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C20 C25 C24 119.1(5) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(6) . . ?
C23 C22 H22 119.9 . . ?
O38 C39 H39A 109.5 . . ?
O38 C39 H39B 109.5 . . ?
O38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
S26 N10 C9 C8 133.9(2) . . . . ?
S26 N10 C9 C20 -99.1(3) . . . . ?
S26 N10 C1 C6 -112.6(3) . . . . ?
S26 N10 C1 C2 68.8(4) . . . . ?
S26 C40 C41 C42 175.7(3) . . . . ?
S26 C40 C45 C44 -173.7(3) . . . . ?
O18 C11 C8 C12 -3.4(3) . . . . ?
O18 C11 C8 C7 114.0(3) . . . . ?
O18 C11 C8 C9 -128.1(3) . . . . ?
O18 C17 C16 C15 179.8(4) . . . . ?
O31 C30 C29 C7 -17.7(4) . . . . ?
O31 C30 C32 C33 175.6(3) . . . . ?
O31 C30 C32 C37 -2.4(4) . . . . ?
O28 S26 N10 C9 33.7(3) . . . . ?
O28 S26 N10 C1 -175.5(3) . . . . ?
O28 S26 C40 C41 160.4(3) . . . . ?
O28 S26 C40 C45 -24.2(3) . . . . ?
O19 C11 C8 C12 178.8(3) . . . . ?
O19 C11 C8 C7 -63.9(4) . . . . ?
O19 C11 C8 C9 54.1(4) . . . . ?
N10 S26 C40 C41 -87.0(3) . . . . ?
N10 S26 C40 C45 88.4(3) . . . . ?
N10 C9 C20 C21 -28.6(4) . . . . ?
N10 C9 C20 C25 152.2(3) . . . . ?
N10 C1 C2 C3 179.9(3) . . . . ?
O27 S26 N10 C9 163.8(2) . . . . ?
O27 S26 N10 C1 -45.4(3) . . . . ?
O27 S26 C40 C41 27.4(3) . . . . ?
O27 S26 C40 C45 -157.2(3) . . . . ?
O38 C33 C34 C35 178.8(4) . . . . ?
C12 C8 C9 N10 96.4(3) . . . . ?
C12 C8 C9 C20 -29.9(3) . . . . ?
C12 C17 C16 C15 1.1(6) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C7 C8 C9 N10 -33.4(3) . . . . ?
C7 C8 C9 C20 -159.7(2) . . . . ?
C7 C6 C1 N10 -2.7(4) . . . . ?
C7 C6 C1 C2 175.8(3) . . . . ?
C7 C6 C5 C4 -177.1(3) . . . . ?
C30 C32 C33 O38 4.2(5) . . . . ?
C30 C32 C33 C34 -177.0(3) . . . . ?
C30 C32 C37 C36 177.1(3) . . . . ?
C40 S26 N10 C9 -81.1(2) . . . . ?
C40 S26 N10 C1 69.7(3) . . . . ?
C40 C41 C42 C43 -3.0(6) . . . . ?
C40 C45 C44 C43 -0.9(6) . . . . ?
C11 O18 C17 C12 1.3(4) . . . . ?
C11 O18 C17 C16 -177.5(4) . . . . ?
C11 C8 C9 N10 -150.4(3) . . . . ?
C11 C8 C9 C20 83.3(3) . . . . ?
C8 C12 C17 O18 -3.5(4) . . . . ?
C8 C12 C17 C16 175.3(3) . . . . ?
C8 C12 C13 C14 -175.4(3) . . . . ?
C8 C7 C29 C30 164.3(2) . . . . ?
C8 C7 C6 C1 -46.1(3) . . . . ?
C8 C7 C6 C5 129.0(3) . . . . ?
C8 C9 C20 C21 98.5(4) . . . . ?
C8 C9 C20 C25 -80.7(3) . . . . ?
C29 C7 C8 C12 53.3(3) . . . . ?
C29 C7 C8 C11 -56.5(3) . . . . ?
C29 C7 C8 C9 -173.5(2) . . . . ?
C29 C7 C6 C1 -168.1(3) . . . . ?
C29 C7 C6 C5 7.0(4) . . . . ?
C29 C30 C32 C33 -4.5(5) . . . . ?
C29 C30 C32 C37 177.5(3) . . . . ?
C32 C30 C29 C7 162.4(3) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C32 C37 C36 C35 0.1(6) . . . . ?
C9 N10 C1 C6 37.2(4) . . . . ?
C9 N10 C1 C2 -141.4(3) . . . . ?
C9 C20 C21 C22 -178.1(4) . . . . ?
C9 C20 C25 C24 177.9(3) . . . . ?
C41 C40 C45 C44 1.7(5) . . . . ?
C41 C42 C43 C44 3.6(6) . . . . ?
C41 C42 C43 C46 -177.1(5) . . . . ?
C17 O18 C11 O19 179.5(3) . . . . ?
C17 O18 C11 C8 1.5(3) . . . . ?
C17 C12 C8 C7 -110.3(3) . . . . ?
C17 C12 C8 C11 4.0(3) . . . . ?
C17 C12 C8 C9 121.1(3) . . . . ?
C17 C12 C13 C14 0.1(5) . . . . ?
C17 C16 C15 C14 0.3(7) . . . . ?
C33 C32 C37 C36 -1.1(5) . . . . ?
C6 C7 C8 C12 -70.3(3) . . . . ?
C6 C7 C8 C11 180.0(2) . . . . ?
C6 C7 C8 C9 63.0(3) . . . . ?
C6 C7 C29 C30 -76.2(3) . . . . ?
C6 C1 C2 C3 1.4(5) . . . . ?
C6 C5 C4 C3 1.9(6) . . . . ?
C13 C12 C8 C7 65.4(4) . . . . ?
C13 C12 C8 C11 179.7(3) . . . . ?
C13 C12 C8 C9 -63.1(4) . . . . ?
C13 C12 C17 O18 180.0(3) . . . . ?
C13 C12 C17 C16 -1.3(5) . . . . ?
C13 C14 C15 C16 -1.4(7) . . . . ?
C37 C32 C33 O38 -177.8(3) . . . . ?
C37 C32 C33 C34 1.0(5) . . . . ?
C37 C36 C35 C34 1.1(7) . . . . ?
C1 N10 C9 C8 -16.2(4) . . . . ?
C1 N10 C9 C20 110.8(3) . . . . ?
C1 C6 C5 C4 -2.0(5) . . . . ?
C1 C2 C3 C4 -1.5(6) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C5 C6 C1 N10 -178.2(3) . . . . ?
C5 C6 C1 C2 0.4(4) . . . . ?
C20 C21 C22 C23 0.0(7) . . . . ?
C45 C40 C41 C42 0.2(5) . . . . ?
C45 C44 C43 C42 -1.7(6) . . . . ?
C45 C44 C43 C46 179.1(5) . . . . ?
C36 C35 C34 C33 -1.2(7) . . . . ?
C21 C20 C25 C24 -1.3(5) . . . . ?
C24 C23 C22 C21 -0.8(8) . . . . ?
C23 C24 C25 C20 0.5(6) . . . . ?
C25 C20 C21 C22 1.1(6) . . . . ?
C25 C24 C23 C22 0.5(8) . . . . ?
C39 O38 C33 C32 -174.2(4) . . . . ?
C39 O38 C33 C34 7.1(6) . . . . ?

_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 1.919
_oxdiff_exptl_absorpt_empirical_full_min 0.648
