# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_dm17140_0m
_database_code_depnum_ccdc_archive 'CCDC 1552569'
_audit_update_record             
;
2017-05-26 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
_audit_creation_date             2017-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Cl N O4 S'
_chemical_formula_sum            'C38 H30 Cl N O4 S'
_chemical_formula_weight         632.14
_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                   10.0712(10)
_cell_length_b                   13.1339(13)
_cell_length_c                   13.3013(14)
_cell_angle_alpha                104.565(2)
_cell_angle_beta                 104.140(2)
_cell_angle_gamma                101.177(2)
_cell_volume                     1589.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2583
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0430 before and 0.0336 after correction. The Ratio of minimum to maximum transmission is 0.9138. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         1.663
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4102
_reflns_number_total             7882
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         0.213
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1)
2.b Ternary CH refined with riding coordinates:
 C17(H17)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C33(H33), C34(H34), C36(H36), C37(H37)
2.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.86832(8) 1.01958(6) 0.88672(5) 0.0864(2) Uani 1 1 d . . . . .
S1 S 0.76762(6) 0.60675(5) 0.27251(5) 0.05676(17) Uani 1 1 d . . . . .
O1 O 0.61729(15) 0.94318(12) 0.36196(13) 0.0613(4) Uani 1 1 d . . . . .
O2 O 0.04877(18) 0.62921(15) 0.02536(13) 0.0758(5) Uani 1 1 d . . . . .
O3 O 0.77571(19) 0.68860(14) 0.21890(13) 0.0750(5) Uani 1 1 d . . . . .
O4 O 0.88424(16) 0.56048(14) 0.29750(13) 0.0721(5) Uani 1 1 d . . . . .
N1 N 0.74182(19) 0.66714(14) 0.38608(13) 0.0533(4) Uani 1 1 d . . . . .
H1 H 0.673312 0.696274 0.370036 0.064 Uiso 1 1 d R . . . .
C1 C 0.7689(2) 0.9746(2) 0.4147(2) 0.0655(7) Uani 1 1 d . . . . .
H1A H 0.812206 1.041813 0.403390 0.079 Uiso 1 1 calc R . . . .
H1B H 0.809488 0.918179 0.382691 0.079 Uiso 1 1 calc R . . . .
C2 C 0.8000(2) 0.99094(17) 0.53361(19) 0.0533(5) Uani 1 1 d . . . . .
C3 C 0.9052(2) 1.07661(19) 0.6139(2) 0.0670(7) Uani 1 1 d . . . . .
H3 H 0.959956 1.129476 0.594508 0.080 Uiso 1 1 calc R . . . .
C4 C 0.9297(3) 1.0845(2) 0.7229(2) 0.0699(7) Uani 1 1 d . . . . .
H4 H 1.002051 1.141166 0.776816 0.084 Uiso 1 1 calc R . . . .
C5 C 0.8454(2) 1.00738(19) 0.74975(19) 0.0596(6) Uani 1 1 d . . . . .
C6 C 0.7394(2) 0.91995(18) 0.67120(18) 0.0524(5) Uani 1 1 d . . . . .
H6 H 0.685157 0.867818 0.691799 0.063 Uiso 1 1 calc R . . . .
C7 C 0.7149(2) 0.91098(16) 0.56097(17) 0.0470(5) Uani 1 1 d . . . . .
C8 C 0.5984(2) 0.82731(16) 0.47178(16) 0.0445(5) Uani 1 1 d . . . . .
C9 C 0.5476(2) 0.85167(17) 0.37902(17) 0.0480(5) Uani 1 1 d . . . . .
C10 C 0.4168(2) 0.79194(17) 0.28609(17) 0.0486(5) Uani 1 1 d . . . . .
C11 C 0.2906(2) 0.74164(18) 0.29983(17) 0.0523(5) Uani 1 1 d . . . . .
H11 H 0.286890 0.744823 0.369691 0.063 Uiso 1 1 calc R . . . .
C12 C 0.1709(2) 0.68708(19) 0.21117(18) 0.0574(6) Uani 1 1 d . . . . .
H12 H 0.087826 0.652694 0.221636 0.069 Uiso 1 1 calc R . . . .
C13 C 0.1736(2) 0.68320(18) 0.10663(18) 0.0549(6) Uani 1 1 d . . . . .
C14 C 0.2976(3) 0.7334(2) 0.09156(18) 0.0617(6) Uani 1 1 d . . . . .
H14 H 0.300723 0.730710 0.021649 0.074 Uiso 1 1 calc R . . . .
C15 C 0.4173(2) 0.78785(19) 0.18081(18) 0.0580(6) Uani 1 1 d . . . . .
H15 H 0.499945 0.822530 0.170091 0.070 Uiso 1 1 calc R . . . .
C16 C 0.0476(3) 0.6143(3) -0.0844(2) 0.1013(10) Uani 1 1 d . . . . .
H16A H -0.045510 0.572996 -0.132900 0.152 Uiso 1 1 calc GR . . . .
H16B H 0.115827 0.575541 -0.099341 0.152 Uiso 1 1 calc GR . . . .
H16C H 0.071849 0.684314 -0.095161 0.152 Uiso 1 1 calc GR . . . .
C17 C 0.53037(19) 0.72049(15) 0.48797(15) 0.0414(4) Uani 1 1 d . . . . .
H17 H 0.466448 0.672988 0.416150 0.050 Uiso 1 1 calc R . . . .
C18 C 0.4393(2) 0.74333(16) 0.55799(17) 0.0475(5) Uani 1 1 d . . . . .
C19 C 0.3691(2) 0.77119(17) 0.61461(18) 0.0504(5) Uani 1 1 d . . . . .
C20 C 0.2910(2) 0.80860(18) 0.68625(18) 0.0521(5) Uani 1 1 d . . . . .
C21 C 0.3593(3) 0.8938(2) 0.7823(2) 0.0668(7) Uani 1 1 d . . . . .
H21 H 0.456130 0.926867 0.801121 0.080 Uiso 1 1 calc R . . . .
C22 C 0.2813(4) 0.9293(3) 0.8503(2) 0.0925(10) Uani 1 1 d . . . . .
H22 H 0.326597 0.985479 0.915912 0.111 Uiso 1 1 calc R . . . .
C23 C 0.1380(4) 0.8821(3) 0.8213(3) 0.1034(11) Uani 1 1 d . . . . .
H23 H 0.086490 0.906855 0.867054 0.124 Uiso 1 1 calc R . . . .
C24 C 0.0702(3) 0.7990(3) 0.7257(3) 0.0938(10) Uani 1 1 d . . . . .
H24 H -0.027336 0.768031 0.706045 0.113 Uiso 1 1 calc R . . . .
C25 C 0.1454(3) 0.7613(2) 0.6588(2) 0.0689(7) Uani 1 1 d . . . . .
H25 H 0.099145 0.703592 0.594479 0.083 Uiso 1 1 calc R . . . .
C26 C 0.63277(19) 0.65641(15) 0.52834(15) 0.0404(4) Uani 1 1 d . . . . .
C27 C 0.6275(2) 0.61966(17) 0.61702(16) 0.0494(5) Uani 1 1 d . . . . .
H27 H 0.566946 0.640278 0.656137 0.059 Uiso 1 1 calc R . . . .
C28 C 0.7096(2) 0.55342(18) 0.64887(18) 0.0571(6) Uani 1 1 d . . . . .
H28 H 0.704358 0.530655 0.708927 0.069 Uiso 1 1 calc R . . . .
C29 C 0.7984(2) 0.52149(19) 0.59179(18) 0.0593(6) Uani 1 1 d . . . . .
H29 H 0.852272 0.475698 0.612022 0.071 Uiso 1 1 calc R . . . .
C30 C 0.8080(2) 0.55725(18) 0.50428(18) 0.0562(6) Uani 1 1 d . . . . .
H30 H 0.869260 0.536047 0.466057 0.067 Uiso 1 1 calc R . . . .
C31 C 0.7268(2) 0.62489(16) 0.47261(15) 0.0427(4) Uani 1 1 d . . . . .
C32 C 0.6141(2) 0.49917(18) 0.19559(16) 0.0489(5) Uani 1 1 d . . . . .
C33 C 0.6127(3) 0.39302(19) 0.19004(19) 0.0607(6) Uani 1 1 d . . . . .
H33 H 0.693320 0.377064 0.226713 0.073 Uiso 1 1 calc R . . . .
C34 C 0.4904(3) 0.3105(2) 0.1295(2) 0.0667(6) Uani 1 1 d . . . . .
H34 H 0.489718 0.238851 0.126221 0.080 Uiso 1 1 calc R . . . .
C35 C 0.3689(3) 0.3308(2) 0.07354(18) 0.0603(6) Uani 1 1 d . . . . .
C36 C 0.3733(3) 0.4383(2) 0.08033(19) 0.0651(6) Uani 1 1 d . . . . .
H36 H 0.292816 0.454333 0.043590 0.078 Uiso 1 1 calc R . . . .
C37 C 0.4940(3) 0.5217(2) 0.1401(2) 0.0628(6) Uani 1 1 d . . . . .
H37 H 0.494825 0.593436 0.143347 0.075 Uiso 1 1 calc R . . . .
C38 C 0.2363(3) 0.2398(2) 0.0080(2) 0.0915(9) Uani 1 1 d . . . . .
H38A H 0.253439 0.193513 -0.053135 0.137 Uiso 1 1 calc GR . . . .
H38B H 0.160227 0.270099 -0.017818 0.137 Uiso 1 1 calc GR . . . .
H38C H 0.210516 0.197666 0.053154 0.137 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
Cl1 C5 1.741(2) . ?
S1 O3 1.4320(17) . ?
S1 O4 1.4306(16) . ?
S1 N1 1.6271(16) . ?
S1 C32 1.757(2) . ?
O1 C1 1.443(3) . ?
O1 C9 1.370(2) . ?
O2 C13 1.363(3) . ?
O2 C16 1.420(3) . ?
N1 H1 0.8599 . ?
N1 C31 1.425(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.486(3) . ?
C2 C3 1.382(3) . ?
C2 C7 1.402(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(3) . ?
C5 C6 1.388(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(3) . ?
C7 C8 1.468(3) . ?
C8 C9 1.357(3) . ?
C8 C17 1.528(3) . ?
C9 C10 1.481(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.389(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(3) . ?
C13 C14 1.380(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.477(3) . ?
C17 C26 1.534(3) . ?
C18 C19 1.193(3) . ?
C19 C20 1.431(3) . ?
C20 C21 1.382(3) . ?
C20 C25 1.394(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(3) . ?
C26 C31 1.399(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(3) . ?
C32 C33 1.374(3) . ?
C32 C37 1.382(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(3) . ?
C35 C36 1.383(3) . ?
C35 C38 1.503(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.373(3) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
O3 S1 N1 103.54(10) . . ?
O3 S1 C32 108.46(10) . . ?
O4 S1 O3 120.20(10) . . ?
O4 S1 N1 108.64(9) . . ?
O4 S1 C32 108.00(10) . . ?
N1 S1 C32 107.34(9) . . ?
C9 O1 C1 113.03(15) . . ?
C13 O2 C16 118.3(2) . . ?
S1 N1 H1 107.6 . . ?
C31 N1 S1 128.51(14) . . ?
C31 N1 H1 107.6 . . ?
O1 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
O1 C1 C2 110.24(18) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C3 C2 C1 124.2(2) . . ?
C3 C2 C7 120.7(2) . . ?
C7 C2 C1 115.1(2) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 Cl1 119.5(2) . . ?
C4 C5 C6 122.2(2) . . ?
C6 C5 Cl1 118.33(19) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(2) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C8 117.48(19) . . ?
C6 C7 C2 118.3(2) . . ?
C6 C7 C8 124.02(19) . . ?
C7 C8 C17 120.22(17) . . ?
C9 C8 C7 117.80(18) . . ?
C9 C8 C17 121.80(18) . . ?
O1 C9 C10 110.34(17) . . ?
C8 C9 O1 120.93(19) . . ?
C8 C9 C10 128.71(19) . . ?
C11 C10 C9 122.61(19) . . ?
C15 C10 C9 119.5(2) . . ?
C15 C10 C11 117.9(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
O2 C13 C12 115.6(2) . . ?
O2 C13 C14 124.9(2) . . ?
C14 C13 C12 119.5(2) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.5(2) . . ?
C14 C15 H15 119.2 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17 106.4 . . ?
C8 C17 C26 116.03(15) . . ?
C18 C17 C8 108.47(15) . . ?
C18 C17 H17 106.4 . . ?
C18 C17 C26 112.46(15) . . ?
C26 C17 H17 106.4 . . ?
C19 C18 C17 174.2(2) . . ?
C18 C19 C20 177.2(3) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 C25 119.5(2) . . ?
C25 C20 C19 120.4(2) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C17 120.97(16) . . ?
C27 C26 C31 117.20(17) . . ?
C31 C26 C17 121.63(16) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.09(19) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 N1 118.61(17) . . ?
C30 C31 N1 120.86(18) . . ?
C30 C31 C26 120.48(18) . . ?
C33 C32 S1 120.61(17) . . ?
C33 C32 C37 119.8(2) . . ?
C37 C32 S1 119.55(17) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.1(2) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 117.5(2) . . ?
C34 C35 C38 121.4(2) . . ?
C36 C35 C38 121.1(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(2) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 119.9(2) . . ?
C36 C37 H37 120.0 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cd15042
_database_code_depnum_ccdc_archive 'CCDC 1552567'
_audit_update_record             
;
2017-05-26 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H31 N O4 S'
_chemical_formula_weight         597.70

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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.535(6)
_cell_length_b                   8.3152(14)
_cell_length_c                   26.015(4)
_cell_angle_alpha                90
_cell_angle_beta                 126.844(3)
_cell_angle_gamma                90
_cell_volume                     6151.8(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3232
_cell_measurement_theta_min      5.104
_cell_measurement_theta_max      46.520

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.148
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18014
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.432
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_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             6046
_reflns_number_gt                4147
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0744P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6046
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.16711(2) -0.02816(7) 0.37662(2) 0.05080(18) Uani 1 1 d . . . . .
N1 N 0.14180(5) -0.05406(19) 0.29980(7) 0.0470(4) Uani 1 1 d . . . . .
O1 O 0.03378(4) 0.11325(16) 0.21900(6) 0.0452(3) Uani 1 1 d . . . . .
O2 O 0.13975(6) 0.4120(2) -0.00365(10) 0.0843(6) Uani 1 1 d . . . . .
O3 O 0.13056(5) 0.01596(19) 0.38137(7) 0.0619(4) Uani 1 1 d . . . . .
O4 O 0.19461(5) -0.16781(19) 0.40854(7) 0.0682(4) Uani 1 1 d . . . . .
C1 C 0.00354(6) 0.1683(2) 0.09227(9) 0.0405(4) Uani 1 1 d . . . . .
C2 C -0.01225(7) 0.2373(3) 0.03321(10) 0.0520(5) Uani 1 1 d . . . . .
H2 H 0.0091 0.2554 0.0243 0.062 Uiso 1 1 calc R U . . .
C3 C -0.05831(8) 0.2784(3) -0.01135(11) 0.0609(6) Uani 1 1 d . . . . .
H3 H -0.0679 0.3251 -0.0499 0.073 Uiso 1 1 calc R U . . .
C4 C -0.09047(8) 0.2514(3) 0.00036(11) 0.0661(6) Uani 1 1 d . . . . .
H4 H -0.1220 0.2755 -0.0309 0.079 Uiso 1 1 calc R U . . .
C5 C -0.07609(7) 0.1890(3) 0.05811(11) 0.0584(6) Uani 1 1 d . . . . .
H5 H -0.0980 0.1730 0.0662 0.070 Uiso 1 1 calc R U . . .
C6 C -0.02951(7) 0.1492(2) 0.10480(9) 0.0445(5) Uani 1 1 d . . . . .
C7 C -0.01520(7) 0.0935(3) 0.16915(9) 0.0508(5) Uani 1 1 d . . . . .
H7A H -0.0329 0.1534 0.1802 0.061 Uiso 1 1 calc R U . . .
H7B H -0.0233 -0.0193 0.1663 0.061 Uiso 1 1 calc R U . . .
C8 C 0.06127(6) 0.0398(2) 0.20167(8) 0.0385(4) Uani 1 1 d . . . . .
C9 C 0.05281(6) 0.1251(2) 0.14413(9) 0.0389(4) Uani 1 1 d . . . . .
C10 C 0.09346(6) 0.1596(2) 0.15323(9) 0.0421(4) Uani 1 1 d . . . . .
C11 C 0.13524(7) 0.1218(2) 0.22149(9) 0.0468(5) Uani 1 1 d . . . . .
H11 H 0.1559 0.2156 0.2413 0.056 Uiso 1 1 calc R U . . .
C12 C 0.11346(6) 0.0808(2) 0.25600(9) 0.0423(5) Uani 1 1 d . . . . .
H12 H 0.1154 0.1738 0.2806 0.051 Uiso 1 1 calc R U . . .
C13 C 0.16651(7) -0.1231(3) 0.27748(9) 0.0493(5) Uani 1 1 d . . . . .
C14 C 0.16322(7) -0.0264(3) 0.23200(10) 0.0501(5) Uani 1 1 d . . . . .
C15 C 0.18406(8) -0.0746(4) 0.20330(12) 0.0722(7) Uani 1 1 d . . . . .
H15 H 0.1821 -0.0102 0.1726 0.087 Uiso 1 1 calc R U . . .
C16 C 0.20757(9) -0.2189(4) 0.22094(14) 0.0878(9) Uani 1 1 d . . . . .
H16 H 0.2221 -0.2514 0.2026 0.105 Uiso 1 1 calc R U . . .
C17 C 0.20971(9) -0.3159(4) 0.26568(13) 0.0831(8) Uani 1 1 d . . . . .
H17 H 0.2256 -0.4135 0.2768 0.100 Uiso 1 1 calc R U . . .
C18 C 0.18872(8) -0.2709(3) 0.29430(11) 0.0665(6) Uani 1 1 d . . . . .
H18 H 0.1895 -0.3374 0.3237 0.080 Uiso 1 1 calc R U . . .
C19 C 0.05213(6) -0.1400(2) 0.19339(9) 0.0439(5) Uani 1 1 d . . . . .
C20 C 0.04574(9) -0.2241(3) 0.14300(12) 0.0653(6) Uani 1 1 d . . . . .
H20 H 0.0461 -0.1702 0.1120 0.078 Uiso 1 1 calc R U . . .
C21 C 0.03883(12) -0.3888(3) 0.13869(15) 0.0949(10) Uani 1 1 d . . . . .
H21 H 0.0344 -0.4451 0.1046 0.114 Uiso 1 1 calc R U . . .
C22 C 0.03843(11) -0.4688(3) 0.18402(15) 0.0872(9) Uani 1 1 d . . . . .
H22 H 0.0340 -0.5796 0.1809 0.105 Uiso 1 1 calc R U . . .
C23 C 0.04455(9) -0.3867(3) 0.23405(13) 0.0705(7) Uani 1 1 d . . . . .
H23 H 0.0445 -0.4416 0.2651 0.085 Uiso 1 1 calc R U . . .
C24 C 0.05083(8) -0.2229(3) 0.23827(10) 0.0556(6) Uani 1 1 d . . . . .
H24 H 0.0542 -0.1671 0.2718 0.067 Uiso 1 1 calc R U . . .
C25 C 0.10317(6) 0.2263(2) 0.10977(9) 0.0444(5) Uani 1 1 d . . . . .
C26 C 0.13615(8) 0.3484(3) 0.13039(11) 0.0612(6) Uani 1 1 d . . . . .
H26 H 0.1509 0.3921 0.1711 0.073 Uiso 1 1 calc R U . . .
C27 C 0.14734(8) 0.4055(3) 0.09144(12) 0.0692(7) Uani 1 1 d . . . . .
H27 H 0.1695 0.4870 0.1064 0.083 Uiso 1 1 calc R U . . .
C28 C 0.12644(8) 0.3446(3) 0.03115(12) 0.0586(6) Uani 1 1 d . . . . .
C29 C 0.09475(8) 0.2224(3) 0.01014(11) 0.0588(6) Uani 1 1 d . . . . .
H29 H 0.0804 0.1795 -0.0307 0.071 Uiso 1 1 calc R U . . .
C30 C 0.08387(7) 0.1621(3) 0.04949(10) 0.0532(5) Uani 1 1 d . . . . .
H30 H 0.0631 0.0763 0.0351 0.064 Uiso 1 1 calc R U . . .
C31 C 0.11339(12) 0.3725(4) -0.06980(15) 0.1052(11) Uani 1 1 d . . . . .
H31A H 0.1171 0.2602 -0.0743 0.158 Uiso 1 1 calc R U . . .
H31B H 0.1245 0.4351 -0.0893 0.158 Uiso 1 1 calc R U . . .
H31C H 0.0808 0.3954 -0.0906 0.158 Uiso 1 1 calc R U . . .
C32 C 0.20420(7) 0.1372(3) 0.39983(9) 0.0467(5) Uani 1 1 d . . . . .
C33 C 0.24551(8) 0.1207(3) 0.40635(12) 0.0724(7) Uani 1 1 d . . . . .
H33 H 0.2546 0.0212 0.4009 0.087 Uiso 1 1 calc R U . . .
C34 C 0.27306(8) 0.2554(4) 0.42115(13) 0.0816(8) Uani 1 1 d . . . . .
H34 H 0.3007 0.2447 0.4250 0.098 Uiso 1 1 calc R U . . .
C35 C 0.26147(7) 0.4036(3) 0.43040(10) 0.0599(6) Uani 1 1 d . . . . .
C36 C 0.22093(8) 0.4159(3) 0.42538(11) 0.0618(6) Uani 1 1 d . . . . .
H36 H 0.2126 0.5146 0.4328 0.074 Uiso 1 1 calc R U . . .
C37 C 0.19218(7) 0.2844(3) 0.40953(10) 0.0570(6) Uani 1 1 d . . . . .
H37 H 0.1645 0.2959 0.4054 0.068 Uiso 1 1 calc R U . . .
C38 C 0.29272(9) 0.5472(4) 0.44683(12) 0.0842(8) Uani 1 1 d . . . . .
H38A H 0.2793 0.6401 0.4521 0.126 Uiso 1 1 calc R U . . .
H38B H 0.2954 0.5662 0.4128 0.126 Uiso 1 1 calc R U . . .
H38C H 0.3233 0.5267 0.4860 0.126 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
S1 O4 1.4212(15) . ?
S1 O3 1.4242(14) . ?
S1 N1 1.6414(17) . ?
S1 C32 1.743(2) . ?
N1 C13 1.432(2) . ?
N1 C12 1.482(2) . ?
O1 C7 1.425(2) . ?
O1 C8 1.434(2) . ?
O2 C28 1.368(2) . ?
O2 C31 1.419(3) . ?
C1 C6 1.404(2) . ?
C1 C2 1.404(3) . ?
C1 C9 1.477(3) . ?
C2 C3 1.365(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.501(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.515(2) . ?
C8 C19 1.518(3) . ?
C8 C12 1.552(3) . ?
C9 C10 1.347(2) . ?
C10 C25 1.474(3) . ?
C10 C11 1.515(3) . ?
C11 C14 1.502(3) . ?
C11 C12 1.534(3) . ?
C11 H11 0.9800 . ?
C12 H12 0.9800 . ?
C13 C14 1.377(3) . ?
C13 C18 1.382(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.374(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.379(3) . ?
C19 C24 1.380(3) . ?
C20 C21 1.383(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.362(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.387(3) . ?
C25 C26 1.392(3) . ?
C26 C27 1.376(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(3) . ?
C29 C30 1.387(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C37 1.368(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.382(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.365(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.370(3) . ?
C35 C38 1.508(3) . ?
C36 C37 1.380(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
O4 S1 O3 120.21(9) . . ?
O4 S1 N1 106.67(9) . . ?
O3 S1 N1 106.09(9) . . ?
O4 S1 C32 109.27(10) . . ?
O3 S1 C32 107.83(10) . . ?
N1 S1 C32 105.88(9) . . ?
C13 N1 C12 106.94(15) . . ?
C13 N1 S1 121.67(13) . . ?
C12 N1 S1 117.42(12) . . ?
C7 O1 C8 110.80(14) . . ?
C28 O2 C31 118.0(2) . . ?
C6 C1 C2 117.37(17) . . ?
C6 C1 C9 117.33(16) . . ?
C2 C1 C9 125.14(16) . . ?
C3 C2 C1 121.35(17) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.22(19) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.74(18) . . ?
C5 C6 C7 118.69(17) . . ?
C1 C6 C7 121.51(17) . . ?
O1 C7 C6 113.03(15) . . ?
O1 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
O1 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
O1 C8 C9 110.02(14) . . ?
O1 C8 C19 109.63(14) . . ?
C9 C8 C19 114.97(15) . . ?
O1 C8 C12 106.70(14) . . ?
C9 C8 C12 102.56(14) . . ?
C19 C8 C12 112.49(15) . . ?
C10 C9 C1 131.90(17) . . ?
C10 C9 C8 111.69(16) . . ?
C1 C9 C8 116.12(15) . . ?
C9 C10 C25 131.66(17) . . ?
C9 C10 C11 110.84(16) . . ?
C25 C10 C11 117.50(15) . . ?
C14 C11 C10 117.39(16) . . ?
C14 C11 C12 102.85(16) . . ?
C10 C11 C12 104.38(14) . . ?
C14 C11 H11 110.6 . . ?
C10 C11 H11 110.6 . . ?
C12 C11 H11 110.6 . . ?
N1 C12 C11 105.62(15) . . ?
N1 C12 C8 115.09(15) . . ?
C11 C12 C8 105.23(14) . . ?
N1 C12 H12 110.2 . . ?
C11 C12 H12 110.2 . . ?
C8 C12 H12 110.2 . . ?
C14 C13 C18 122.00(19) . . ?
C14 C13 N1 110.94(18) . . ?
C18 C13 N1 126.95(19) . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 C11 109.99(16) . . ?
C15 C14 C11 130.3(2) . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 117.4(2) . . ?
C13 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
C20 C19 C24 118.74(19) . . ?
C20 C19 C8 122.26(17) . . ?
C24 C19 C8 119.00(17) . . ?
C19 C20 C21 119.9(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C30 C25 C26 116.57(17) . . ?
C30 C25 C10 122.56(18) . . ?
C26 C25 C10 120.58(18) . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 119.04(19) . . ?
C29 C28 O2 124.7(2) . . ?
C27 C28 O2 116.2(2) . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 121.9(2) . . ?
C29 C30 H30 119.1 . . ?
C25 C30 H30 119.1 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 119.5(2) . . ?
C37 C32 S1 120.97(15) . . ?
C33 C32 S1 119.46(17) . . ?
C32 C33 C34 118.5(2) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C35 C34 C33 122.8(2) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 C35 C36 117.5(2) . . ?
C34 C35 C38 121.1(2) . . ?
C36 C35 C38 121.4(2) . . ?
C35 C36 C37 121.1(2) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C32 C37 C36 120.45(19) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
O4 S1 N1 C13 -40.96(18) . . . . ?
O3 S1 N1 C13 -170.23(15) . . . . ?
C32 S1 N1 C13 75.36(17) . . . . ?
O4 S1 N1 C12 -175.85(13) . . . . ?
O3 S1 N1 C12 54.87(15) . . . . ?
C32 S1 N1 C12 -59.54(15) . . . . ?
C6 C1 C2 C3 -2.5(3) . . . . ?
C9 C1 C2 C3 -177.82(19) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 2.7(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C1 -2.0(3) . . . . ?
C4 C5 C6 C7 175.2(2) . . . . ?
C2 C1 C6 C5 3.8(3) . . . . ?
C9 C1 C6 C5 179.48(18) . . . . ?
C2 C1 C6 C7 -173.28(19) . . . . ?
C9 C1 C6 C7 2.4(3) . . . . ?
C8 O1 C7 C6 -52.9(2) . . . . ?
C5 C6 C7 O1 -158.06(18) . . . . ?
C1 C6 C7 O1 19.0(3) . . . . ?
C7 O1 C8 C9 64.58(18) . . . . ?
C7 O1 C8 C19 -62.79(19) . . . . ?
C7 O1 C8 C12 175.13(14) . . . . ?
C6 C1 C9 C10 -163.81(19) . . . . ?
C2 C1 C9 C10 11.5(3) . . . . ?
C6 C1 C9 C8 9.4(2) . . . . ?
C2 C1 C9 C8 -175.31(18) . . . . ?
O1 C8 C9 C10 132.34(16) . . . . ?
C19 C8 C9 C10 -103.33(18) . . . . ?
C12 C8 C9 C10 19.10(19) . . . . ?
O1 C8 C9 C1 -42.2(2) . . . . ?
C19 C8 C9 C1 82.12(19) . . . . ?
C12 C8 C9 C1 -155.46(15) . . . . ?
C1 C9 C10 C25 -13.2(4) . . . . ?
C8 C9 C10 C25 173.34(19) . . . . ?
C1 C9 C10 C11 166.09(18) . . . . ?
C8 C9 C10 C11 -7.3(2) . . . . ?
C9 C10 C11 C14 105.13(19) . . . . ?
C25 C10 C11 C14 -75.4(2) . . . . ?
C9 C10 C11 C12 -7.9(2) . . . . ?
C25 C10 C11 C12 171.53(16) . . . . ?
C13 N1 C12 C11 -18.46(19) . . . . ?
S1 N1 C12 C11 122.47(14) . . . . ?
C13 N1 C12 C8 97.14(17) . . . . ?
S1 N1 C12 C8 -121.93(15) . . . . ?
C14 C11 C12 N1 18.25(19) . . . . ?
C10 C11 C12 N1 141.32(15) . . . . ?
C14 C11 C12 C8 -103.92(16) . . . . ?
C10 C11 C12 C8 19.15(19) . . . . ?
O1 C8 C12 N1 105.77(17) . . . . ?
C9 C8 C12 N1 -138.57(15) . . . . ?
C19 C8 C12 N1 -14.5(2) . . . . ?
O1 C8 C12 C11 -138.41(15) . . . . ?
C9 C8 C12 C11 -22.74(18) . . . . ?
C19 C8 C12 C11 101.34(16) . . . . ?
C12 N1 C13 C14 11.4(2) . . . . ?
S1 N1 C13 C14 -127.55(16) . . . . ?
C12 N1 C13 C18 -164.7(2) . . . . ?
S1 N1 C13 C18 56.4(3) . . . . ?
C18 C13 C14 C15 -2.2(3) . . . . ?
N1 C13 C14 C15 -178.50(19) . . . . ?
C18 C13 C14 C11 177.14(19) . . . . ?
N1 C13 C14 C11 0.9(2) . . . . ?
C10 C11 C14 C13 -125.96(18) . . . . ?
C12 C11 C14 C13 -12.1(2) . . . . ?
C10 C11 C14 C15 53.3(3) . . . . ?
C12 C11 C14 C15 167.2(2) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C11 C14 C15 C16 -179.1(2) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C14 C13 C18 C17 2.9(3) . . . . ?
N1 C13 C18 C17 178.5(2) . . . . ?
C16 C17 C18 C13 -1.5(4) . . . . ?
O1 C8 C19 C20 136.75(19) . . . . ?
C9 C8 C19 C20 12.2(3) . . . . ?
C12 C8 C19 C20 -104.7(2) . . . . ?
O1 C8 C19 C24 -44.2(2) . . . . ?
C9 C8 C19 C24 -168.75(17) . . . . ?
C12 C8 C19 C24 74.3(2) . . . . ?
C24 C19 C20 C21 -0.9(3) . . . . ?
C8 C19 C20 C21 178.2(2) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C19 -1.5(4) . . . . ?
C20 C19 C24 C23 1.7(3) . . . . ?
C8 C19 C24 C23 -177.4(2) . . . . ?
C9 C10 C25 C30 -51.8(3) . . . . ?
C11 C10 C25 C30 128.9(2) . . . . ?
C9 C10 C25 C26 134.5(2) . . . . ?
C11 C10 C25 C26 -44.8(3) . . . . ?
C30 C25 C26 C27 2.4(3) . . . . ?
C10 C25 C26 C27 176.4(2) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C27 C28 C29 -1.5(4) . . . . ?
C26 C27 C28 O2 179.1(2) . . . . ?
C31 O2 C28 C29 11.3(3) . . . . ?
C31 O2 C28 C27 -169.4(2) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
O2 C28 C29 C30 179.7(2) . . . . ?
C28 C29 C30 C25 2.3(3) . . . . ?
C26 C25 C30 C29 -3.6(3) . . . . ?
C10 C25 C30 C29 -177.52(18) . . . . ?
O4 S1 C32 C37 -141.61(16) . . . . ?
O3 S1 C32 C37 -9.36(19) . . . . ?
N1 S1 C32 C37 103.85(17) . . . . ?
O4 S1 C32 C33 40.7(2) . . . . ?
O3 S1 C32 C33 172.90(17) . . . . ?
N1 S1 C32 C33 -73.89(19) . . . . ?
C37 C32 C33 C34 -1.5(3) . . . . ?
S1 C32 C33 C34 176.31(19) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C33 C34 C35 C38 179.7(2) . . . . ?
C34 C35 C36 C37 -2.0(3) . . . . ?
C38 C35 C36 C37 179.2(2) . . . . ?
C33 C32 C37 C36 0.4(3) . . . . ?
S1 C32 C37 C36 -177.39(16) . . . . ?
C35 C36 C37 C32 1.5(3) . . . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.040

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_dm17188_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1p3kv6
_database_code_depnum_ccdc_archive 'CCDC 1552568'
_audit_update_record             
;
2017-05-26 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
_audit_creation_date             2017-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H30 Cl N O4 S'
_chemical_formula_sum            'C38 H30 Cl N O4 S'
_chemical_formula_weight         632.14
_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      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                   11.9530(11)
_cell_length_b                   16.5209(14)
_cell_length_c                   31.646(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6249.3(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.253
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0705 before and 0.0466 after correction. The Ratio of minimum to maximum transmission is 0.9114. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            60012
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.605
_diffrn_reflns_theta_min         2.135
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5649
_reflns_number_total             9594
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+5.3755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1787
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C29(H29), C30(H30),
  C33(H33), C34(H34), C36(H36), C37(H37)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C38(H38A,H38B,H38C)
;
_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 0.43347(8) -0.01755(6) 0.16920(2) 0.0774(3) Uani 1 1 d . . . . .
S1 S 0.49434(7) 0.22377(4) 0.46546(2) 0.0567(2) Uani 1 1 d . . . . .
O1 O 0.31663(14) 0.10825(10) 0.36754(5) 0.0452(4) Uani 1 1 d . . . . .
O2 O 0.6130(2) 0.34303(13) 0.15210(7) 0.0832(7) Uani 1 1 d . . . . .
O3 O 0.3910(2) 0.18331(13) 0.47265(6) 0.0726(6) Uani 1 1 d . . . . .
O4 O 0.5831(2) 0.21654(14) 0.49525(6) 0.0790(7) Uani 1 1 d . . . . .
N1 N 0.54248(19) 0.19056(13) 0.41997(6) 0.0473(5) Uani 1 1 d . . . . .
C1 C 0.2706(2) 0.03950(17) 0.34640(8) 0.0526(6) Uani 1 1 d . . . . .
H1A H 0.1897 0.0443 0.3463 0.063 Uiso 1 1 calc R . . . .
H1B H 0.2895 -0.0088 0.3623 0.063 Uiso 1 1 calc R . . . .
C2 C 0.3103(2) 0.02901(15) 0.30164(8) 0.0450(6) Uani 1 1 d . . . . .
C3 C 0.2535(3) -0.02380(17) 0.27498(9) 0.0560(7) Uani 1 1 d . . . . .
H3 H 0.1900 -0.0502 0.2849 0.067 Uiso 1 1 calc R . . . .
C4 C 0.2891(3) -0.03791(17) 0.23403(9) 0.0585(7) Uani 1 1 d . . . . .
H4 H 0.2505 -0.0733 0.2165 0.070 Uiso 1 1 calc R . . . .
C5 C 0.3834(3) 0.00186(16) 0.21993(8) 0.0516(6) Uani 1 1 d . . . . .
C6 C 0.4408(2) 0.05555(15) 0.24516(7) 0.0458(6) Uani 1 1 d . . . . .
H6 H 0.5034 0.0823 0.2347 0.055 Uiso 1 1 calc R . . . .
C7 C 0.4045(2) 0.06968(13) 0.28661(7) 0.0393(5) Uani 1 1 d . . . . .
C8 C 0.4594(2) 0.12710(13) 0.31560(7) 0.0366(5) Uani 1 1 d . . . . .
C9 C 0.5153(2) 0.19517(13) 0.30805(7) 0.0379(5) Uani 1 1 d . . . . .
C10 C 0.5415(2) 0.24042(13) 0.34862(7) 0.0414(5) Uani 1 1 d . . . . .
H10 H 0.5212 0.2977 0.3463 0.050 Uiso 1 1 calc R . . . .
C11 C 0.4701(2) 0.19725(14) 0.38241(7) 0.0400(5) Uani 1 1 d . . . . .
H11 H 0.4034 0.2294 0.3890 0.048 Uiso 1 1 calc R . . . .
C12 C 0.43582(19) 0.11435(13) 0.36227(7) 0.0364(5) Uani 1 1 d . . . . .
C13 C 0.4966(2) 0.04307(14) 0.38235(7) 0.0409(5) Uani 1 1 d . . . . .
C14 C 0.4588(3) 0.01325(17) 0.42085(8) 0.0551(7) Uani 1 1 d . . . . .
H14 H 0.3942 0.0346 0.4328 0.066 Uiso 1 1 calc R . . . .
C15 C 0.5156(3) -0.04749(19) 0.44145(10) 0.0692(9) Uani 1 1 d . . . . .
H15 H 0.4891 -0.0671 0.4671 0.083 Uiso 1 1 calc R . . . .
C16 C 0.6112(3) -0.0792(2) 0.42425(11) 0.0742(9) Uani 1 1 d . . . . .
H16 H 0.6496 -0.1202 0.4382 0.089 Uiso 1 1 calc R . . . .
C17 C 0.6504(3) -0.05016(19) 0.38617(11) 0.0689(9) Uani 1 1 d . . . . .
H17 H 0.7150 -0.0719 0.3744 0.083 Uiso 1 1 calc R . . . .
C18 C 0.5936(2) 0.01142(16) 0.36540(8) 0.0515(6) Uani 1 1 d . . . . .
H18 H 0.6210 0.0314 0.3400 0.062 Uiso 1 1 calc R . . . .
C19 C 0.6587(2) 0.23043(14) 0.36540(8) 0.0465(6) Uani 1 1 d . . . . .
C20 C 0.7606(3) 0.2416(2) 0.34586(10) 0.0708(9) Uani 1 1 d . . . . .
H20 H 0.7642 0.2599 0.3181 0.085 Uiso 1 1 calc R . . . .
C21 C 0.8569(3) 0.2250(3) 0.36817(14) 0.0957(13) Uani 1 1 d . . . . .
H21 H 0.9261 0.2321 0.3553 0.115 Uiso 1 1 calc R . . . .
C22 C 0.8521(3) 0.1982(3) 0.40926(15) 0.0969(13) Uani 1 1 d . . . . .
H22 H 0.9182 0.1889 0.4240 0.116 Uiso 1 1 calc R . . . .
C23 C 0.7515(3) 0.1850(2) 0.42894(11) 0.0744(9) Uani 1 1 d . . . . .
H23 H 0.7482 0.1650 0.4564 0.089 Uiso 1 1 calc R . . . .
C24 C 0.6549(2) 0.20258(15) 0.40657(8) 0.0484(6) Uani 1 1 d . . . . .
C25 C 0.5474(2) 0.23189(13) 0.26691(7) 0.0393(5) Uani 1 1 d . . . . .
C26 C 0.6364(2) 0.20463(15) 0.24300(8) 0.0500(6) Uani 1 1 d . . . . .
H26 H 0.6797 0.1619 0.2529 0.060 Uiso 1 1 calc R . . . .
C27 C 0.6623(2) 0.24028(16) 0.20422(9) 0.0546(7) Uani 1 1 d . . . . .
H27 H 0.7218 0.2210 0.1882 0.066 Uiso 1 1 calc R . . . .
C28 C 0.5986(3) 0.30463(16) 0.18993(8) 0.0533(7) Uani 1 1 d . . . . .
C29 C 0.5123(3) 0.33386(17) 0.21401(8) 0.0571(7) Uani 1 1 d . . . . .
H29 H 0.4707 0.3779 0.2046 0.069 Uiso 1 1 calc R . . . .
C30 C 0.4872(2) 0.29814(15) 0.25201(8) 0.0490(6) Uani 1 1 d . . . . .
H30 H 0.4287 0.3186 0.2682 0.059 Uiso 1 1 calc R . . . .
C31 C 0.6809(4) 0.3079(3) 0.12221(13) 0.1153(18) Uani 1 1 d . . . . .
H31A H 0.6729 0.3362 0.0959 0.173 Uiso 1 1 calc GR . . . .
H31B H 0.6599 0.2523 0.1185 0.173 Uiso 1 1 calc GR . . . .
H31C H 0.7574 0.3108 0.1314 0.173 Uiso 1 1 calc GR . . . .
C32 C 0.4634(3) 0.32767(16) 0.45787(7) 0.0506(7) Uani 1 1 d . . . . .
C33 C 0.3563(3) 0.35421(19) 0.46385(9) 0.0619(8) Uani 1 1 d . . . . .
H33 H 0.2999 0.3177 0.4707 0.074 Uiso 1 1 calc R . . . .
C34 C 0.3322(3) 0.4360(2) 0.45972(10) 0.0728(9) Uani 1 1 d . . . . .
H34 H 0.2595 0.4538 0.4646 0.087 Uiso 1 1 calc R . . . .
C35 C 0.4128(3) 0.49133(19) 0.44865(9) 0.0654(8) Uani 1 1 d . . . . .
C36 C 0.5200(3) 0.46318(19) 0.44200(9) 0.0681(9) Uani 1 1 d . . . . .
H36 H 0.5756 0.4994 0.4340 0.082 Uiso 1 1 calc R . . . .
C37 C 0.5466(3) 0.38208(19) 0.44699(9) 0.0655(8) Uani 1 1 d . . . . .
H37 H 0.6198 0.3644 0.4431 0.079 Uiso 1 1 calc R . . . .
C38 C 0.3861(4) 0.5803(2) 0.44405(13) 0.0963(13) Uani 1 1 d . . . . .
H38A H 0.4355 0.6113 0.4617 0.145 Uiso 1 1 calc GR . . . .
H38B H 0.3101 0.5899 0.4525 0.145 Uiso 1 1 calc GR . . . .
H38C H 0.3958 0.5962 0.4151 0.145 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
Cl1 C5 1.743(3) . ?
S1 O3 1.422(2) . ?
S1 O4 1.424(2) . ?
S1 N1 1.645(2) . ?
S1 C32 1.772(3) . ?
O1 C1 1.428(3) . ?
O1 C12 1.438(3) . ?
O2 C28 1.366(3) . ?
O2 C31 1.375(4) . ?
N1 C11 1.474(3) . ?
N1 C24 1.423(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.504(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.395(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(4) . ?
C5 C6 1.377(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.401(3) . ?
C7 C8 1.474(3) . ?
C8 C9 1.330(3) . ?
C8 C12 1.518(3) . ?
C9 C10 1.518(3) . ?
C9 C25 1.487(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.543(3) . ?
C10 C19 1.507(4) . ?
C11 H11 0.9800 . ?
C11 C12 1.565(3) . ?
C12 C13 1.523(3) . ?
C13 C14 1.390(3) . ?
C13 C18 1.380(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(4) . ?
C19 C24 1.382(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(4) . ?
C25 C26 1.380(3) . ?
C25 C30 1.392(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.396(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(4) . ?
C28 C29 1.370(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.373(4) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.366(4) . ?
C32 C37 1.385(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(5) . ?
C35 C36 1.379(5) . ?
C35 C38 1.511(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(5) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
O3 S1 O4 120.08(14) . . ?
O3 S1 N1 106.67(12) . . ?
O3 S1 C32 107.18(15) . . ?
O4 S1 N1 106.91(13) . . ?
O4 S1 C32 109.07(13) . . ?
N1 S1 C32 106.12(11) . . ?
C1 O1 C12 112.53(18) . . ?
C28 O2 C31 118.8(3) . . ?
C11 N1 S1 118.40(17) . . ?
C24 N1 S1 123.01(17) . . ?
C24 N1 C11 107.65(19) . . ?
O1 C1 H1A 108.7 . . ?
O1 C1 H1B 108.7 . . ?
O1 C1 C2 114.3(2) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C7 119.3(2) . . ?
C7 C2 C1 121.4(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 Cl1 119.4(2) . . ?
C6 C5 Cl1 118.8(2) . . ?
C6 C5 C4 121.8(2) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 119.3(2) . . ?
C2 C7 C8 117.2(2) . . ?
C6 C7 C8 123.5(2) . . ?
C7 C8 C12 115.69(19) . . ?
C9 C8 C7 131.0(2) . . ?
C9 C8 C12 112.69(19) . . ?
C8 C9 C10 111.58(19) . . ?
C8 C9 C25 129.2(2) . . ?
C25 C9 C10 119.11(19) . . ?
C9 C10 H10 111.2 . . ?
C9 C10 C11 104.16(18) . . ?
C11 C10 H10 111.2 . . ?
C19 C10 C9 115.8(2) . . ?
C19 C10 H10 111.2 . . ?
C19 C10 C11 102.67(19) . . ?
N1 C11 C10 105.60(19) . . ?
N1 C11 H11 110.3 . . ?
N1 C11 C12 114.60(18) . . ?
C10 C11 H11 110.3 . . ?
C10 C11 C12 105.50(17) . . ?
C12 C11 H11 110.3 . . ?
O1 C12 C8 107.86(18) . . ?
O1 C12 C11 105.87(18) . . ?
O1 C12 C13 111.75(18) . . ?
C8 C12 C11 103.06(17) . . ?
C8 C12 C13 115.12(19) . . ?
C13 C12 C11 112.44(18) . . ?
C14 C13 C12 119.0(2) . . ?
C18 C13 C12 122.1(2) . . ?
C18 C13 C14 118.7(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.3(3) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C10 130.4(2) . . ?
C20 C19 C24 119.7(3) . . ?
C24 C19 C10 109.8(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.7(3) . . ?
C24 C23 H23 121.1 . . ?
C19 C24 N1 111.0(2) . . ?
C19 C24 C23 121.6(3) . . ?
C23 C24 N1 127.3(3) . . ?
C26 C25 C9 123.1(2) . . ?
C26 C25 C30 118.0(2) . . ?
C30 C25 C9 118.9(2) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27 120.4 . . ?
O2 C28 C27 125.0(3) . . ?
O2 C28 C29 114.8(3) . . ?
C29 C28 C27 120.2(2) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 S1 119.2(2) . . ?
C33 C32 C37 120.0(3) . . ?
C37 C32 S1 120.8(3) . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(3) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C36 117.8(3) . . ?
C34 C35 C38 121.6(4) . . ?
C36 C35 C38 120.6(3) . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.5(3) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C36 119.4(3) . . ?
C32 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
