# Electronic Supplementary Material (ESI) for Green Chemistry.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2080027'
loop_
_audit_author_name
_audit_author_address
'Ziren Chen'
;Xinjiang University
China
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 N4 O2 S2'
_chemical_formula_weight         692.87

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

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

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

_cell_length_a                   11.9441(16)
_cell_length_b                   12.2012(17)
_cell_length_c                   13.4500(19)
_cell_angle_alpha                76.259(2)
_cell_angle_beta                 72.322(2)
_cell_angle_gamma                79.906(2)
_cell_volume                     1802.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4621
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.45

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.190
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            11040
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         27.658
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7932
_reflns_number_gt                5944
_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 SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0527P)²+0.4543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7932
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_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
C1 C 0.29107(17) 0.89183(16) 0.34839(16) 0.0481(4) Uani 1 1 d . . . . .
H1B H 0.2822 0.8520 0.4180 0.058 Uiso 1 1 calc R U . . .
C2 C 0.34375(18) 0.99158(18) 0.3156(2) 0.0597(6) Uani 1 1 d . . . . .
H2A H 0.3697 1.0183 0.3631 0.072 Uiso 1 1 calc R U . . .
C3 C 0.35758(19) 1.05061(18) 0.2140(2) 0.0662(7) Uani 1 1 d . . . . .
H3 H 0.3916 1.1184 0.1924 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3213(2) 1.00996(19) 0.14387(19) 0.0659(7) Uani 1 1 d . . . . .
H4 H 0.3324 1.0497 0.0741 0.079 Uiso 1 1 calc R U . . .
C5 C 0.26797(17) 0.90944(17) 0.17558(16) 0.0511(5) Uani 1 1 d . . . . .
H5 H 0.2438 0.8825 0.1271 0.061 Uiso 1 1 calc R U . . .
C6 C 0.25121(14) 0.85014(14) 0.27931(14) 0.0370(4) Uani 1 1 d . . . . .
C7 C 0.19024(14) 0.74194(14) 0.31823(12) 0.0334(3) Uani 1 1 d . . . . .
C8 C 0.07085(14) 0.75901(15) 0.40212(13) 0.0367(4) Uani 1 1 d . . . . .
C9 C 0.01238(15) 0.66734(16) 0.46256(15) 0.0447(4) Uani 1 1 d . . . . .
H9 H 0.0473 0.5946 0.4538 0.054 Uiso 1 1 calc R U . . .
C10 C -0.09626(17) 0.6799(2) 0.53563(18) 0.0582(5) Uani 1 1 d . . . . .
H10 H -0.1330 0.6162 0.5758 0.070 Uiso 1 1 calc R U . . .
C11 C -0.1497(2) 0.7852(2) 0.5490(2) 0.0777(8) Uani 1 1 d . . . . .
H11 H -0.2226 0.7943 0.5986 0.093 Uiso 1 1 calc R U . . .
C12 C -0.0946(2) 0.8779(2) 0.4882(3) 0.1037(12) Uani 1 1 d . . . . .
H12 H -0.1314 0.9503 0.4957 0.124 Uiso 1 1 calc R U . . .
C13 C 0.0154(2) 0.86512(19) 0.4157(2) 0.0749(8) Uani 1 1 d . . . . .
H13 H 0.0519 0.9291 0.3759 0.090 Uiso 1 1 calc R U . . .
C14 C 0.27131(14) 0.64668(14) 0.36755(13) 0.0350(4) Uani 1 1 d . . . . .
H14A H 0.2358 0.5765 0.3849 0.042 Uiso 1 1 calc R U . . .
H14B H 0.2736 0.6634 0.4339 0.042 Uiso 1 1 calc R U . . .
C15 C 0.40545(14) 0.52879(14) 0.21514(13) 0.0345(4) Uani 1 1 d . . . . .
C16 C 0.46147(15) 0.40113(14) 0.11380(13) 0.0354(4) Uani 1 1 d . . . . .
C17 C 0.52002(17) 0.32359(15) 0.05008(14) 0.0447(4) Uani 1 1 d . . . . .
H17 H 0.6003 0.2998 0.0404 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4536(2) 0.28313(16) 0.00149(15) 0.0512(5) Uani 1 1 d . . . . .
H18 H 0.4902 0.2314 -0.0426 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3334(2) 0.31765(17) 0.01682(16) 0.0521(5) Uani 1 1 d . . . . .
H19 H 0.2915 0.2884 -0.0171 0.063 Uiso 1 1 calc R U . . .
C20 C 0.27483(18) 0.39419(17) 0.08115(16) 0.0486(5) Uani 1 1 d . . . . .
H20 H 0.1942 0.4165 0.0916 0.058 Uiso 1 1 calc R U . . .
C21 C 0.34035(15) 0.43692(14) 0.12990(14) 0.0375(4) Uani 1 1 d . . . . .
C22 C 0.65425(18) 0.87231(18) 0.18607(18) 0.0559(5) Uani 1 1 d . . . . .
H22 H 0.5821 0.8469 0.1953 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6709(2) 0.98498(19) 0.1496(2) 0.0669(6) Uani 1 1 d . . . . .
H23 H 0.6087 1.0366 0.1335 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7781(2) 1.02406(18) 0.1360(2) 0.0669(6) Uani 1 1 d . . . . .
H24 H 0.7858 1.1010 0.1106 0.080 Uiso 1 1 calc R U . . .
C25 C 0.8730(2) 0.95191(17) 0.15898(18) 0.0581(5) Uani 1 1 d . . . . .
H25 H 0.9446 0.9781 0.1504 0.070 Uiso 1 1 calc R U . . .
C26 C 0.85638(16) 0.83854(15) 0.19552(14) 0.0408(4) Uani 1 1 d . . . . .
C27 C 0.74936(16) 0.79781(15) 0.20869(14) 0.0404(4) Uani 1 1 d . . . . .
C28 C 0.87002(14) 0.65411(15) 0.24933(13) 0.0360(4) Uani 1 1 d . . . . .
C29 C 0.81523(14) 0.44029(15) 0.35027(13) 0.0361(4) Uani 1 1 d . . . . .
H29A H 0.8387 0.3782 0.4026 0.043 Uiso 1 1 calc R U . . .
H29B H 0.7534 0.4900 0.3887 0.043 Uiso 1 1 calc R U . . .
C30 C 0.76242(14) 0.39104(14) 0.28171(12) 0.0330(3) Uani 1 1 d . . . . .
C31 C 0.66554(15) 0.31739(15) 0.35475(13) 0.0371(4) Uani 1 1 d . . . . .
C32 C 0.6637(2) 0.20668(18) 0.34806(19) 0.0617(6) Uani 1 1 d . . . . .
H32 H 0.7250 0.1726 0.2997 0.074 Uiso 1 1 calc R U . . .
C33 C 0.5715(2) 0.1455(2) 0.4125(2) 0.0828(8) Uani 1 1 d . . . . .
H33 H 0.5713 0.0713 0.4063 0.099 Uiso 1 1 calc R U . . .
C34 C 0.4812(2) 0.1930(2) 0.4849(2) 0.0742(7) Uani 1 1 d . . . . .
H34 H 0.4199 0.1513 0.5282 0.089 Uiso 1 1 calc R U . . .
C35 C 0.48166(18) 0.3022(2) 0.49337(18) 0.0611(6) Uani 1 1 d . . . . .
H35 H 0.4207 0.3351 0.5429 0.073 Uiso 1 1 calc R U . . .
C36 C 0.57269(16) 0.36400(17) 0.42820(15) 0.0475(4) Uani 1 1 d . . . . .
H36 H 0.5714 0.4387 0.4340 0.057 Uiso 1 1 calc R U . . .
C37 C 0.86158(15) 0.32416(15) 0.21080(14) 0.0402(4) Uani 1 1 d . . . . .
C38 C 0.93948(18) 0.24247(18) 0.25317(19) 0.0582(5) Uani 1 1 d . . . . .
H38 H 0.9304 0.2274 0.3261 0.070 Uiso 1 1 calc R U . . .
C39 C 1.0303(2) 0.1831(2) 0.1893(3) 0.0789(8) Uani 1 1 d . . . . .
H39 H 1.0816 0.1287 0.2197 0.095 Uiso 1 1 calc R U . . .
C40 C 1.0458(3) 0.2023(3) 0.0840(3) 0.0953(11) Uani 1 1 d . . . . .
H40 H 1.1072 0.1619 0.0413 0.114 Uiso 1 1 calc R U . . .
C41 C 0.9703(3) 0.2818(3) 0.0411(2) 0.1076(12) Uani 1 1 d . . . . .
H41 H 0.9803 0.2954 -0.0319 0.129 Uiso 1 1 calc R U . . .
C42 C 0.8773(2) 0.3443(2) 0.10380(17) 0.0731(7) Uani 1 1 d . . . . .
H42 H 0.8268 0.3990 0.0725 0.088 Uiso 1 1 calc R U . . .
N1 N 0.30715(12) 0.51823(12) 0.19435(12) 0.0398(3) Uani 1 1 d . . . . .
N2 N 0.49952(13) 0.46064(12) 0.17041(12) 0.0362(3) Uani 1 1 d . . . . .
N3 N 0.76065(12) 0.68005(12) 0.24218(12) 0.0412(3) Uani 1 1 d . . . . .
N4 N 0.93112(14) 0.74459(13) 0.22281(12) 0.0401(3) Uani 1 1 d . . . . .
O1 O 0.16448(10) 0.71129(11) 0.23222(9) 0.0407(3) Uani 1 1 d . . . . .
O2 O 0.70631(11) 0.47989(11) 0.21745(10) 0.0424(3) Uani 1 1 d . . . . .
S1 S 0.42148(4) 0.62315(4) 0.28721(4) 0.03963(12) Uani 1 1 d . . . . .
S2 S 0.94071(4) 0.51874(4) 0.28076(4) 0.04227(12) Uani 1 1 d . . . . .
H1 H 0.2087(19) 0.6415(19) 0.2177(17) 0.062(6) Uiso 1 1 d . . . . .
H2 H 0.718(2) 0.546(2) 0.2217(19) 0.074(8) Uiso 1 1 d . . . . .
H4N H 1.0008(17) 0.7400(16) 0.2252(15) 0.042(5) Uiso 1 1 d . . . . .
H2N H 0.5665(18) 0.4578(16) 0.1795(15) 0.046(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(3) . ?
C1 C6 1.388(3) . ?
C1 H1B 0.9300 . ?
C2 C3 1.360(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.367(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.525(2) . ?
C7 O1 1.426(2) . ?
C7 C14 1.536(2) . ?
C7 C8 1.543(2) . ?
C8 C13 1.374(3) . ?
C8 C9 1.377(3) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 S1 1.8047(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N1 1.320(2) . ?
C15 N2 1.347(2) . ?
C15 S1 1.7384(17) . ?
C16 N2 1.379(2) . ?
C16 C17 1.381(2) . ?
C16 C21 1.401(2) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9300 . ?
C21 N1 1.398(2) . ?
C22 C23 1.374(3) . ?
C22 C27 1.388(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(3) . ?
C25 H25 0.9300 . ?
C26 N4 1.373(2) . ?
C26 C27 1.398(2) . ?
C27 N3 1.395(2) . ?
C28 N3 1.316(2) . ?
C28 N4 1.348(2) . ?
C28 S2 1.7366(18) . ?
C29 C30 1.536(2) . ?
C29 S2 1.8064(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O2 1.4224(19) . ?
C30 C37 1.524(2) . ?
C30 C31 1.538(2) . ?
C31 C32 1.379(3) . ?
C31 C36 1.382(2) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.365(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.361(3) . ?
C37 C38 1.382(3) . ?
C38 C39 1.376(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.338(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.353(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.402(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
N2 H2N 0.84(2) . ?
N4 H4N 0.83(2) . ?
O1 H1 0.95(2) . ?
O2 H2 0.87(3) . ?

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
C2 C1 C6 121.2(2) . . ?
C2 C1 H1B 119.4 . . ?
C6 C1 H1B 119.4 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 118.27(18) . . ?
C5 C6 C7 121.52(17) . . ?
C1 C6 C7 120.21(15) . . ?
O1 C7 C6 110.30(13) . . ?
O1 C7 C14 110.67(13) . . ?
C6 C7 C14 108.83(13) . . ?
O1 C7 C8 106.48(13) . . ?
C6 C7 C8 111.27(13) . . ?
C14 C7 C8 109.29(13) . . ?
C13 C8 C9 117.25(17) . . ?
C13 C8 C7 121.99(16) . . ?
C9 C8 C7 120.66(15) . . ?
C8 C9 C10 122.12(18) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 120.9(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 120.7(2) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C7 C14 S1 116.49(11) . . ?
C7 C14 H14A 108.2 . . ?
S1 C14 H14A 108.2 . . ?
C7 C14 H14B 108.2 . . ?
S1 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
N1 C15 N2 113.36(15) . . ?
N1 C15 S1 126.14(13) . . ?
N2 C15 S1 120.44(13) . . ?
N2 C16 C17 132.36(16) . . ?
N2 C16 C21 105.40(14) . . ?
C17 C16 C21 122.22(17) . . ?
C18 C17 C16 116.75(18) . . ?
C18 C17 H17 121.6 . . ?
C16 C17 H17 121.6 . . ?
C17 C18 C19 121.70(18) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 121.52(19) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 117.70(18) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C20 C21 N1 130.58(16) . . ?
C20 C21 C16 120.10(16) . . ?
N1 C21 C16 109.27(15) . . ?
C23 C22 C27 117.4(2) . . ?
C23 C22 H22 121.3 . . ?
C27 C22 H22 121.3 . . ?
C22 C23 C24 121.9(2) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 121.7(2) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 116.5(2) . . ?
C24 C25 H25 121.7 . . ?
C26 C25 H25 121.7 . . ?
N4 C26 C25 132.00(18) . . ?
N4 C26 C27 105.50(16) . . ?
C25 C26 C27 122.47(18) . . ?
C22 C27 N3 130.41(17) . . ?
C22 C27 C26 120.09(18) . . ?
N3 C27 C26 109.47(15) . . ?
N3 C28 N4 113.72(16) . . ?
N3 C28 S2 126.64(13) . . ?
N4 C28 S2 119.52(13) . . ?
C30 C29 S2 116.52(11) . . ?
C30 C29 H29A 108.2 . . ?
S2 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
S2 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
O2 C30 C37 109.63(13) . . ?
O2 C30 C29 110.31(13) . . ?
C37 C30 C29 108.79(13) . . ?
O2 C30 C31 106.48(13) . . ?
C37 C30 C31 112.40(14) . . ?
C29 C30 C31 109.21(13) . . ?
C32 C31 C36 117.41(17) . . ?
C32 C31 C30 123.06(16) . . ?
C36 C31 C30 119.48(16) . . ?
C31 C32 C33 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.4(2) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 121.6(2) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C42 C37 C38 118.02(19) . . ?
C42 C37 C30 121.04(18) . . ?
C38 C37 C30 120.93(16) . . ?
C39 C38 C37 121.2(2) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 118.7(2) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C40 C41 C42 121.8(3) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C41 119.4(3) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C15 N1 C21 104.68(14) . . ?
C15 N2 C16 107.28(14) . . ?
C15 N2 H2N 122.5(14) . . ?
C16 N2 H2N 130.3(14) . . ?
C28 N3 C27 104.30(14) . . ?
C28 N4 C26 107.00(15) . . ?
C28 N4 H4N 123.3(13) . . ?
C26 N4 H4N 129.7(13) . . ?
C7 O1 H1 110.6(13) . . ?
C30 O2 H2 112.2(16) . . ?
C15 S1 C14 100.62(8) . . ?
C28 S2 C29 100.79(8) . . ?

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
C6 C1 C2 C3 -0.2(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C4 C5 C6 C7 178.24(17) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
C2 C1 C6 C7 -178.21(17) . . . . ?
C5 C6 C7 O1 4.3(2) . . . . ?
C1 C6 C7 O1 -176.00(15) . . . . ?
C5 C6 C7 C14 125.85(16) . . . . ?
C1 C6 C7 C14 -54.4(2) . . . . ?
C5 C6 C7 C8 -113.67(17) . . . . ?
C1 C6 C7 C8 66.1(2) . . . . ?
O1 C7 C8 C13 -103.8(2) . . . . ?
C6 C7 C8 C13 16.4(3) . . . . ?
C14 C7 C8 C13 136.6(2) . . . . ?
O1 C7 C8 C9 72.50(19) . . . . ?
C6 C7 C8 C9 -167.28(16) . . . . ?
C14 C7 C8 C9 -47.1(2) . . . . ?
C13 C8 C9 C10 -1.3(3) . . . . ?
C7 C8 C9 C10 -177.77(18) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C13 -1.5(5) . . . . ?
C9 C8 C13 C12 0.4(4) . . . . ?
C7 C8 C13 C12 176.9(3) . . . . ?
C11 C12 C13 C8 0.9(5) . . . . ?
O1 C7 C14 S1 69.51(16) . . . . ?
C6 C7 C14 S1 -51.84(17) . . . . ?
C8 C7 C14 S1 -173.54(11) . . . . ?
N2 C16 C17 C18 -177.58(17) . . . . ?
C21 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C20 C21 N1 176.68(18) . . . . ?
C19 C20 C21 C16 -0.7(3) . . . . ?
N2 C16 C21 C20 178.68(16) . . . . ?
C17 C16 C21 C20 0.1(3) . . . . ?
N2 C16 C21 N1 0.82(19) . . . . ?
C17 C16 C21 N1 -177.78(15) . . . . ?
C27 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 N4 178.0(2) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C23 C22 C27 N3 -177.1(2) . . . . ?
C23 C22 C27 C26 0.9(3) . . . . ?
N4 C26 C27 C22 -179.20(17) . . . . ?
C25 C26 C27 C22 -0.8(3) . . . . ?
N4 C26 C27 N3 -0.8(2) . . . . ?
C25 C26 C27 N3 177.54(18) . . . . ?
S2 C29 C30 O2 -69.03(16) . . . . ?
S2 C29 C30 C37 51.25(17) . . . . ?
S2 C29 C30 C31 174.26(11) . . . . ?
O2 C30 C31 C32 113.8(2) . . . . ?
C37 C30 C31 C32 -6.3(2) . . . . ?
C29 C30 C31 C32 -127.1(2) . . . . ?
O2 C30 C31 C36 -63.6(2) . . . . ?
C37 C30 C31 C36 176.38(16) . . . . ?
C29 C30 C31 C36 55.5(2) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
C30 C31 C32 C33 -177.1(2) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C32 C31 C36 C35 0.5(3) . . . . ?
C30 C31 C36 C35 178.02(18) . . . . ?
C34 C35 C36 C31 -1.0(3) . . . . ?
O2 C30 C37 C42 -7.2(2) . . . . ?
C29 C30 C37 C42 -127.9(2) . . . . ?
C31 C30 C37 C42 111.0(2) . . . . ?
O2 C30 C37 C38 171.68(17) . . . . ?
C29 C30 C37 C38 51.0(2) . . . . ?
C31 C30 C37 C38 -70.1(2) . . . . ?
C42 C37 C38 C39 -0.1(3) . . . . ?
C30 C37 C38 C39 -178.99(19) . . . . ?
C37 C38 C39 C40 -0.2(4) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C39 C40 C41 C42 0.3(5) . . . . ?
C38 C37 C42 C41 0.4(4) . . . . ?
C30 C37 C42 C41 179.3(2) . . . . ?
C40 C41 C42 C37 -0.6(5) . . . . ?
N2 C15 N1 C21 -0.5(2) . . . . ?
S1 C15 N1 C21 176.79(13) . . . . ?
C20 C21 N1 C15 -177.79(19) . . . . ?
C16 C21 N1 C15 -0.23(19) . . . . ?
N1 C15 N2 C16 1.0(2) . . . . ?
S1 C15 N2 C16 -176.42(12) . . . . ?
C17 C16 N2 C15 177.31(18) . . . . ?
C21 C16 N2 C15 -1.09(18) . . . . ?
N4 C28 N3 C27 -0.4(2) . . . . ?
S2 C28 N3 C27 -176.36(13) . . . . ?
C22 C27 N3 C28 178.9(2) . . . . ?
C26 C27 N3 C28 0.75(19) . . . . ?
N3 C28 N4 C26 -0.1(2) . . . . ?
S2 C28 N4 C26 176.16(12) . . . . ?
C25 C26 N4 C28 -177.6(2) . . . . ?
C27 C26 N4 C28 0.60(19) . . . . ?
N1 C15 S1 C14 24.40(17) . . . . ?
N2 C15 S1 C14 -158.50(14) . . . . ?
C7 C14 S1 C15 -87.47(14) . . . . ?
N3 C28 S2 C29 -22.49(17) . . . . ?
N4 C28 S2 C29 161.73(14) . . . . ?
C30 C29 S2 C28 88.16(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4N O1 0.83(2) 1.95(2) 2.783(2) 173.8(19) 1_655
O1 H1 N1 0.95(2) 1.77(2) 2.7107(19) 172(2) .
O1 H1 S1 0.95(2) 2.92(2) 3.3121(13) 106.2(15) .
O2 H2 N3 0.87(3) 1.89(3) 2.751(2) 171(2) .
O2 H2 S2 0.87(3) 2.94(2) 3.3004(13) 107.1(18) .
O1 H1 N1 0.95(2) 1.77(2) 2.7107(19) 172(2) .
O2 H2 N3 0.87(3) 1.89(3) 2.751(2) 171(2) .
O1 H1 N1 0.95(2) 1.77(2) 2.7107(19) 172(2) .
O2 H2 N3 0.87(3) 1.89(3) 2.751(2) 171(2) .
N4 H4N O1 0.83(2) 1.95(2) 2.783(2) 173.8(19) 1_655
N2 H2N O2 0.84(2) 1.97(2) 2.789(2) 167.0(19) .
O1 H1 N1 0.95(2) 1.77(2) 2.7107(19) 172(2) .
O2 H2 N3 0.87(3) 1.89(3) 2.751(2) 171(2) .
N4 H4N O1 0.83(2) 1.95(2) 2.783(2) 173.8(19) 1_655
N2 H2N O2 0.84(2) 1.97(2) 2.789(2) 167.0(19) .
O1 H1 N1 0.95(2) 1.77(2) 2.7107(19) 172(2) .
O2 H2 N3 0.87(3) 1.89(3) 2.751(2) 171(2) .
N4 H4N O1 0.83(2) 1.95(2) 2.783(2) 173.8(19) 1_655
N2 H2N O2 0.84(2) 1.97(2) 2.789(2) 167.0(19) .
O1 H1 N1 0.95(2) 1.77(2) 2.7107(19) 172(2) .
O2 H2 N3 0.87(3) 1.89(3) 2.751(2) 171(2) .
N4 H4N O1 0.83(2) 1.95(2) 2.783(2) 173.8(19) 1_655
N2 H2N O2 0.84(2) 1.97(2) 2.789(2) 167.0(19) .

_refine_diff_density_max         0.224
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2080030'
loop_
_audit_author_name
_audit_author_address
'Ziren Chen'
;Xinjiang University
China
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C21 H16 Cl2 N2 O S), 0.5(C6 H14)'
_chemical_formula_sum            'C87 H71 Cl8 N8 O4 S4'
_chemical_formula_weight         1704.35
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.764(5)
_cell_length_b                   12.538(3)
_cell_length_c                   13.430(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.148(3)
_cell_angle_gamma                90
_cell_volume                     4168.9(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6694
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0512 before and 0.0296 after correction.
The Ratio of minimum to maximum transmission is 0.9056.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1762
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25147
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.751
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_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_source_current           30.0
_diffrn_source_power             1.5
_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                6404
_reflns_number_total             9475
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9475
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.050
_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)+(0.0893P)²+0.2802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1564
_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, All O(H) groups
2. Restrained distances
 C43-C44
 1.5 with sigma of 0.02
 C46-C43
 1.5 with sigma of 0.02
 C46-C46_$1
 1.5 with sigma of 0.02
3. Others
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5)
 H44C(0.5) C46(0.5) H46A(0.5) H46B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C12(H12A,H12B), C43(H43A,H43B), C46(H46A,H46B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C14(H14), C17(H17), C22(H22), C24(H24), C30(H30), C31(H31),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), N3(H3), C19(H19), C20(H20),
 C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C34(H34), C40(H40),
  C41(H41), C42(H42)
4.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
_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 0.32032(3) 0.33412(6) 1.02863(5) 0.0590(2) Uani 1 1 d . . . . .
Cl2 Cl 0.27774(3) 0.56733(6) 1.01756(6) 0.0598(2) Uani 1 1 d . . . . .
S1 S 0.55550(2) 0.62436(5) 0.76454(5) 0.04018(16) Uani 1 1 d . . . . .
O1 O 0.54790(6) 0.35771(12) 0.72730(12) 0.0395(4) Uani 1 1 d . . . . .
H1 H 0.528781 0.391423 0.765265 0.059 Uiso 1 1 calc R U . . .
N1 N 0.49009(7) 0.48043(15) 0.85499(14) 0.0361(4) Uani 1 1 d . . . . .
N2 N 0.45868(7) 0.64679(15) 0.84542(14) 0.0383(4) Uani 1 1 d . . . . .
H2 H 0.457581 0.713731 0.831583 0.046 Uiso 1 1 calc R U . . .
C1 C 0.43980(9) 0.48493(17) 0.89814(16) 0.0336(5) Uani 1 1 d . . . . .
C2 C 0.49919(9) 0.57855(17) 0.82566(16) 0.0340(5) Uani 1 1 d . . . . .
C3 C 0.41939(9) 0.58838(17) 0.89212(16) 0.0347(5) Uani 1 1 d . . . . .
C4 C 0.60066(8) 0.51238(18) 0.77908(17) 0.0357(5) Uani 1 1 d . . . . .
H4A H 0.637319 0.539111 0.775300 0.043 Uiso 1 1 calc R U . . .
H4B H 0.596368 0.484196 0.845717 0.043 Uiso 1 1 calc R U . . .
C5 C 0.59493(8) 0.41889(17) 0.70555(16) 0.0331(5) Uani 1 1 d . . . . .
C6 C 0.59106(9) 0.45453(18) 0.59782(17) 0.0363(5) Uani 1 1 d . . . . .
C7 C 0.40920(9) 0.40482(18) 0.94102(17) 0.0388(5) Uani 1 1 d . . . . .
H7 H 0.421991 0.335207 0.945387 0.047 Uiso 1 1 calc R U . . .
C9 C 0.64414(9) 0.34729(18) 0.72723(18) 0.0388(5) Uani 1 1 d . . . . .
C10 C 0.35962(9) 0.43177(19) 0.97659(16) 0.0389(5) Uani 1 1 d . . . . .
C14 C 0.36979(9) 0.61652(19) 0.92896(17) 0.0399(5) Uani 1 1 d . . . . .
H14 H 0.357012 0.686189 0.925422 0.048 Uiso 1 1 calc R U . . .
C16 C 0.34028(9) 0.5362(2) 0.97115(17) 0.0391(5) Uani 1 1 d . . . . .
C17 C 0.55861(10) 0.4001(2) 0.53047(19) 0.0475(6) Uani 1 1 d . . . . .
H17 H 0.538471 0.342152 0.551970 0.057 Uiso 1 1 calc R U . . .
C22 C 0.64178(11) 0.2716(2) 0.8007(2) 0.0513(6) Uani 1 1 d . . . . .
H22 H 0.609959 0.262092 0.835219 0.062 Uiso 1 1 calc R U . . .
C24 C 0.61924(12) 0.5409(2) 0.5619(2) 0.0573(7) Uani 1 1 d . . . . .
H24 H 0.641148 0.580252 0.605268 0.069 Uiso 1 1 calc R U . . .
C30 C 0.69178(10) 0.3599(2) 0.6778(2) 0.0576(7) Uani 1 1 d . . . . .
H30 H 0.694179 0.411266 0.628129 0.069 Uiso 1 1 calc R U . . .
C31 C 0.55556(13) 0.4300(3) 0.4322(2) 0.0639(8) Uani 1 1 d . . . . .
H31 H 0.533841 0.391274 0.387945 0.077 Uiso 1 1 calc R U . . .
C35 C 0.58357(14) 0.5146(3) 0.3987(2) 0.0680(9) Uani 1 1 d . . . . .
H35 H 0.580917 0.534674 0.332173 0.082 Uiso 1 1 calc R U . . .
C36 C 0.68641(14) 0.2090(2) 0.8238(3) 0.0704(9) Uani 1 1 d . . . . .
H36 H 0.684434 0.157617 0.873518 0.085 Uiso 1 1 calc R U . . .
C37 C 0.61559(15) 0.5698(3) 0.4633(2) 0.0720(9) Uani 1 1 d . . . . .
H37 H 0.635269 0.627857 0.440737 0.086 Uiso 1 1 calc R U . . .
C38 C 0.73342(14) 0.2230(3) 0.7735(3) 0.0807(11) Uani 1 1 d . . . . .
H38 H 0.763448 0.181289 0.789370 0.097 Uiso 1 1 calc R U . . .
C39 C 0.73624(12) 0.2970(3) 0.7010(3) 0.0776(10) Uani 1 1 d . . . . .
H39 H 0.768127 0.305890 0.666542 0.093 Uiso 1 1 calc R U . . .
Cl3 Cl -0.12216(4) 0.19869(9) 0.34208(9) 0.1011(4) Uani 1 1 d . . . . .
Cl4 Cl -0.14084(3) 0.10651(10) 0.55431(10) 0.1061(4) Uani 1 1 d . . . . .
S2 S 0.17085(2) 0.17781(6) 0.55879(4) 0.04892(19) Uani 1 1 d . . . . .
O2 O 0.12052(6) 0.20510(14) 0.77520(12) 0.0434(4) Uani 1 1 d . . . . .
H2A H 0.101351 0.183958 0.728781 0.065 Uiso 1 1 calc R U . . .
N3 N 0.07955(8) 0.19902(18) 0.44950(15) 0.0472(5) Uani 1 1 d . . . . .
H3 H 0.096335 0.222570 0.398542 0.057 Uiso 1 1 calc R U . . .
N4 N 0.06635(8) 0.13701(18) 0.60287(15) 0.0481(5) Uani 1 1 d . . . . .
C8 C 0.21449(9) 0.2493(2) 0.76987(16) 0.0398(5) Uani 1 1 d . . . . .
C11 C 0.17336(9) 0.15915(19) 0.76793(16) 0.0372(5) Uani 1 1 d . . . . .
C12 C 0.17780(10) 0.0975(2) 0.66961(16) 0.0404(5) Uani 1 1 d . . . . .
H12A H 0.150189 0.042667 0.667623 0.048 Uiso 1 1 calc R U . . .
H12B H 0.212615 0.062123 0.668893 0.048 Uiso 1 1 calc R U . . .
C13 C 0.10184(9) 0.1695(2) 0.53771(17) 0.0416(5) Uani 1 1 d . . . . .
C15 C 0.18028(10) 0.0809(2) 0.85437(18) 0.0446(6) Uani 1 1 d . . . . .
C18 C 0.02497(10) 0.1842(2) 0.45692(19) 0.0459(6) Uani 1 1 d . . . . .
C19 C 0.19966(11) 0.3537(2) 0.78537(19) 0.0494(6) Uani 1 1 d . . . . .
H19 H 0.163763 0.370292 0.797301 0.059 Uiso 1 1 calc R U . . .
C20 C 0.26860(10) 0.2279(2) 0.75353(18) 0.0489(6) Uani 1 1 d . . . . .
H20 H 0.279691 0.157843 0.744128 0.059 Uiso 1 1 calc R U . . .
C21 C 0.01714(10) 0.1453(2) 0.55172(19) 0.0477(6) Uani 1 1 d . . . . .
C23 C 0.21905(12) 0.0921(2) 0.92844(19) 0.0551(7) Uani 1 1 d . . . . .
H23 H 0.243146 0.148953 0.926450 0.066 Uiso 1 1 calc R U . . .
C25 C 0.23813(14) 0.4346(2) 0.7833(2) 0.0617(8) Uani 1 1 d . . . . .
H25 H 0.227746 0.504829 0.794399 0.074 Uiso 1 1 calc R U . . .
C26 C -0.03408(11) 0.1203(3) 0.5833(2) 0.0608(8) Uani 1 1 d . . . . .
H26 H -0.039773 0.093188 0.646719 0.073 Uiso 1 1 calc R U . . .
C27 C 0.30605(11) 0.3088(3) 0.7510(2) 0.0596(8) Uani 1 1 d . . . . .
H27 H 0.342064 0.292708 0.739619 0.071 Uiso 1 1 calc R U . . .
C28 C 0.29112(13) 0.4119(3) 0.7650(2) 0.0609(8) Uani 1 1 d . . . . .
H28 H 0.316549 0.466317 0.762286 0.073 Uiso 1 1 calc R U . . .
C29 C -0.01722(11) 0.2005(2) 0.3900(2) 0.0591(7) Uani 1 1 d . . . . .
H29 H -0.011477 0.226194 0.326104 0.071 Uiso 1 1 calc R U . . .
C32 C -0.07641(11) 0.1373(3) 0.5169(3) 0.0650(8) Uani 1 1 d . . . . .
C33 C -0.06805(12) 0.1771(2) 0.4224(3) 0.0656(9) Uani 1 1 d . . . . .
C34 C 0.14468(13) -0.0032(3) 0.8600(2) 0.0642(8) Uani 1 1 d . . . . .
H34 H 0.117880 -0.011230 0.811118 0.077 Uiso 1 1 calc R U . . .
C40 C 0.22238(15) 0.0200(3) 1.0053(2) 0.0802(10) Uani 1 1 d . . . . .
H40 H 0.248764 0.027881 1.055036 0.096 Uiso 1 1 calc R U . . .
C41 C 0.18695(18) -0.0632(4) 1.0087(3) 0.0951(13) Uani 1 1 d . . . . .
H41 H 0.189471 -0.112099 1.060662 0.114 Uiso 1 1 calc R U . . .
C42 C 0.14816(16) -0.0754(3) 0.9371(3) 0.0862(11) Uani 1 1 d . . . . .
H42 H 0.124068 -0.132206 0.939915 0.103 Uiso 1 1 calc R U . . .
C43 C 0.0231(4) 0.0215(10) 1.1349(6) 0.129(4) Uani 0.5 1 d D . P . .
H43A H -0.007594 0.058278 1.162590 0.154 Uiso 0.5 1 calc R U P . .
H43B H 0.019969 -0.052717 1.154270 0.154 Uiso 0.5 1 calc R U P . .
C44 C 0.0657(4) 0.0585(7) 1.1807(7) 0.110(3) Uani 0.5 1 d D . P . .
H44A H 0.089204 0.000495 1.199088 0.165 Uiso 0.5 1 calc R U P . .
H44B H 0.055196 0.096034 1.239541 0.165 Uiso 0.5 1 calc R U P . .
H44C H 0.084387 0.106391 1.137483 0.165 Uiso 0.5 1 calc R U P . .
C46 C 0.0162(3) 0.0249(7) 1.0305(7) 0.106(3) Uani 0.5 1 d D . P . .
H46A H 0.009916 0.099702 1.016083 0.127 Uiso 0.5 1 calc R U P . .
H46B H 0.051894 0.009526 1.005627 0.127 Uiso 0.5 1 calc R U P . .


_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 C10 1.721(2) . ?
Cl2 C16 1.726(2) . ?
S1 C2 1.730(2) . ?
S1 C4 1.803(2) . ?
O1 H1 0.8200 . ?
O1 C5 1.429(2) . ?
N1 C1 1.385(3) . ?
N1 C2 1.313(3) . ?
N2 H2 0.8600 . ?
N2 C2 1.349(3) . ?
N2 C3 1.379(3) . ?
C1 C3 1.394(3) . ?
C1 C7 1.390(3) . ?
C3 C14 1.379(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.537(3) . ?
C5 C6 1.515(3) . ?
C5 C9 1.537(3) . ?
C6 C17 1.379(3) . ?
C6 C24 1.380(4) . ?
C7 H7 0.9300 . ?
C7 C10 1.369(3) . ?
C9 C22 1.371(3) . ?
C9 C30 1.374(3) . ?
C10 C16 1.396(3) . ?
C14 H14 0.9300 . ?
C14 C16 1.373(3) . ?
C17 H17 0.9300 . ?
C17 C31 1.373(4) . ?
C22 H22 0.9300 . ?
C22 C36 1.385(4) . ?
C24 H24 0.9300 . ?
C24 C37 1.374(4) . ?
C30 H30 0.9300 . ?
C30 C39 1.385(4) . ?
C31 H31 0.9300 . ?
C31 C35 1.349(4) . ?
C35 H35 0.9300 . ?
C35 C37 1.354(5) . ?
C36 H36 0.9300 . ?
C36 C38 1.369(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.348(5) . ?
C39 H39 0.9300 . ?
Cl3 C33 1.725(3) . ?
Cl4 C32 1.726(3) . ?
S2 C12 1.802(2) . ?
S2 C13 1.730(2) . ?
O2 H2A 0.8200 . ?
O2 C11 1.435(3) . ?
N3 H3 0.8600 . ?
N3 C13 1.349(3) . ?
N3 C18 1.370(3) . ?
N4 C13 1.317(3) . ?
N4 C21 1.391(3) . ?
C8 C11 1.521(3) . ?
C8 C19 1.377(4) . ?
C8 C20 1.388(3) . ?
C11 C12 1.536(3) . ?
C11 C15 1.527(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C15 C23 1.376(4) . ?
C15 C34 1.377(4) . ?
C18 C21 1.381(4) . ?
C18 C29 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C25 1.392(4) . ?
C20 H20 0.9300 . ?
C20 C27 1.375(4) . ?
C21 C26 1.382(3) . ?
C23 H23 0.9300 . ?
C23 C40 1.374(4) . ?
C25 H25 0.9300 . ?
C25 C28 1.370(4) . ?
C26 H26 0.9300 . ?
C26 C32 1.379(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.359(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C33 1.372(4) . ?
C32 C33 1.384(5) . ?
C34 H34 0.9300 . ?
C34 C42 1.377(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.365(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.354(5) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.296(10) . ?
C43 C46 1.410(10) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 C46 1.297(13) 3_557 ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?

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
C2 S1 C4 101.20(11) . . ?
C5 O1 H1 109.5 . . ?
C2 N1 C1 104.38(17) . . ?
C2 N2 H2 126.7 . . ?
C2 N2 C3 106.68(19) . . ?
C3 N2 H2 126.7 . . ?
N1 C1 C3 109.98(18) . . ?
N1 C1 C7 130.2(2) . . ?
C7 C1 C3 119.8(2) . . ?
N1 C2 S1 126.74(17) . . ?
N1 C2 N2 113.75(19) . . ?
N2 C2 S1 119.50(17) . . ?
N2 C3 C1 105.20(19) . . ?
N2 C3 C14 132.0(2) . . ?
C14 C3 C1 122.8(2) . . ?
S1 C4 H4A 107.7 . . ?
S1 C4 H4B 107.7 . . ?
H4A C4 H4B 107.1 . . ?
C5 C4 S1 118.36(15) . . ?
C5 C4 H4A 107.7 . . ?
C5 C4 H4B 107.7 . . ?
O1 C5 C4 110.06(17) . . ?
O1 C5 C6 108.49(17) . . ?
O1 C5 C9 107.11(18) . . ?
C6 C5 C4 113.05(18) . . ?
C6 C5 C9 112.81(18) . . ?
C9 C5 C4 105.13(17) . . ?
C17 C6 C5 120.3(2) . . ?
C17 C6 C24 116.8(2) . . ?
C24 C6 C5 122.8(2) . . ?
C1 C7 H7 121.1 . . ?
C10 C7 C1 117.8(2) . . ?
C10 C7 H7 121.1 . . ?
C22 C9 C5 119.7(2) . . ?
C22 C9 C30 118.5(2) . . ?
C30 C9 C5 121.8(2) . . ?
C7 C10 Cl1 118.99(19) . . ?
C7 C10 C16 121.5(2) . . ?
C16 C10 Cl1 119.50(18) . . ?
C3 C14 H14 121.8 . . ?
C16 C14 C3 116.5(2) . . ?
C16 C14 H14 121.8 . . ?
C10 C16 Cl2 120.18(18) . . ?
C14 C16 Cl2 118.18(19) . . ?
C14 C16 C10 121.6(2) . . ?
C6 C17 H17 119.5 . . ?
C31 C17 C6 121.0(3) . . ?
C31 C17 H17 119.5 . . ?
C9 C22 H22 119.7 . . ?
C9 C22 C36 120.5(3) . . ?
C36 C22 H22 119.7 . . ?
C6 C24 H24 119.3 . . ?
C37 C24 C6 121.3(3) . . ?
C37 C24 H24 119.3 . . ?
C9 C30 H30 119.6 . . ?
C9 C30 C39 120.8(3) . . ?
C39 C30 H30 119.6 . . ?
C17 C31 H31 119.5 . . ?
C35 C31 C17 121.1(3) . . ?
C35 C31 H31 119.5 . . ?
C31 C35 H35 120.4 . . ?
C31 C35 C37 119.2(3) . . ?
C37 C35 H35 120.4 . . ?
C22 C36 H36 120.0 . . ?
C38 C36 C22 120.0(3) . . ?
C38 C36 H36 120.0 . . ?
C24 C37 H37 119.7 . . ?
C35 C37 C24 120.6(3) . . ?
C35 C37 H37 119.7 . . ?
C36 C38 H38 120.0 . . ?
C39 C38 C36 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
C30 C39 H39 119.9 . . ?
C38 C39 C30 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C13 S2 C12 100.32(11) . . ?
C11 O2 H2A 109.5 . . ?
C13 N3 H3 126.7 . . ?
C13 N3 C18 106.6(2) . . ?
C18 N3 H3 126.7 . . ?
C13 N4 C21 103.8(2) . . ?
C19 C8 C11 121.9(2) . . ?
C19 C8 C20 117.9(2) . . ?
C20 C8 C11 120.1(2) . . ?
O2 C11 C8 108.16(19) . . ?
O2 C11 C12 109.98(18) . . ?
O2 C11 C15 107.15(18) . . ?
C8 C11 C12 109.20(18) . . ?
C8 C11 C15 113.55(19) . . ?
C15 C11 C12 108.75(19) . . ?
S2 C12 H12A 108.5 . . ?
S2 C12 H12B 108.5 . . ?
C11 C12 S2 114.96(17) . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
N3 C13 S2 120.84(17) . . ?
N4 C13 S2 125.46(19) . . ?
N4 C13 N3 113.7(2) . . ?
C23 C15 C11 123.3(2) . . ?
C23 C15 C34 118.5(3) . . ?
C34 C15 C11 118.1(2) . . ?
N3 C18 C21 105.8(2) . . ?
N3 C18 C29 131.9(3) . . ?
C29 C18 C21 122.3(2) . . ?
C8 C19 H19 119.8 . . ?
C8 C19 C25 120.3(3) . . ?
C25 C19 H19 119.8 . . ?
C8 C20 H20 119.5 . . ?
C27 C20 C8 121.0(3) . . ?
C27 C20 H20 119.5 . . ?
C18 C21 N4 110.1(2) . . ?
C18 C21 C26 120.7(2) . . ?
C26 C21 N4 129.2(2) . . ?
C15 C23 H23 119.8 . . ?
C40 C23 C15 120.4(3) . . ?
C40 C23 H23 119.8 . . ?
C19 C25 H25 119.7 . . ?
C28 C25 C19 120.7(3) . . ?
C28 C25 H25 119.7 . . ?
C21 C26 H26 121.4 . . ?
C32 C26 C21 117.2(3) . . ?
C32 C26 H26 121.4 . . ?
C20 C27 H27 119.6 . . ?
C28 C27 C20 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C25 C28 H28 120.4 . . ?
C27 C28 C25 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C18 C29 H29 121.7 . . ?
C33 C29 C18 116.7(3) . . ?
C33 C29 H29 121.7 . . ?
C26 C32 Cl4 118.2(3) . . ?
C26 C32 C33 121.6(3) . . ?
C33 C32 Cl4 120.2(2) . . ?
C29 C33 Cl3 118.3(3) . . ?
C29 C33 C32 121.5(3) . . ?
C32 C33 Cl3 120.1(3) . . ?
C15 C34 H34 119.5 . . ?
C42 C34 C15 121.0(3) . . ?
C42 C34 H34 119.5 . . ?
C23 C40 H40 120.0 . . ?
C41 C40 C23 119.9(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
C34 C42 H42 120.3 . . ?
C41 C42 C34 119.5(3) . . ?
C41 C42 H42 120.3 . . ?
H43A C43 H43B 106.6 . . ?
C44 C43 H43A 106.6 . . ?
C44 C43 H43B 106.6 . . ?
C44 C43 C46 122.9(9) . . ?
C46 C43 H43A 106.6 . . ?
C46 C43 H43B 106.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C46 H46A 104.1 . . ?
C43 C46 H46B 104.1 . . ?
C46 C46 C43 132.5(11) 3_557 . ?
C46 C46 H46A 104.1 3_557 . ?
C46 C46 H46B 104.1 3_557 . ?
H46A C46 H46B 105.5 . . ?

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 C10 C16 Cl2 0.7(3) . . . . ?
Cl1 C10 C16 C14 -179.01(19) . . . . ?
S1 C4 C5 O1 -73.9(2) . . . . ?
S1 C4 C5 C6 47.6(2) . . . . ?
S1 C4 C5 C9 171.06(16) . . . . ?
O1 C5 C6 C17 -22.1(3) . . . . ?
O1 C5 C6 C24 158.2(2) . . . . ?
O1 C5 C9 C22 -31.1(3) . . . . ?
O1 C5 C9 C30 151.8(2) . . . . ?
N1 C1 C3 N2 -0.7(2) . . . . ?
N1 C1 C3 C14 179.9(2) . . . . ?
N1 C1 C7 C10 -178.6(2) . . . . ?
N2 C3 C14 C16 179.6(2) . . . . ?
C1 N1 C2 S1 -179.15(17) . . . . ?
C1 N1 C2 N2 -0.5(2) . . . . ?
C1 C3 C14 C16 -1.2(3) . . . . ?
C1 C7 C10 Cl1 179.14(17) . . . . ?
C1 C7 C10 C16 -0.6(3) . . . . ?
C2 S1 C4 C5 82.97(18) . . . . ?
C2 N1 C1 C3 0.7(2) . . . . ?
C2 N1 C1 C7 179.1(2) . . . . ?
C2 N2 C3 C1 0.4(2) . . . . ?
C2 N2 C3 C14 179.7(2) . . . . ?
C3 N2 C2 S1 178.84(16) . . . . ?
C3 N2 C2 N1 0.1(3) . . . . ?
C3 C1 C7 C10 -0.4(3) . . . . ?
C3 C14 C16 Cl2 -179.57(17) . . . . ?
C3 C14 C16 C10 0.2(3) . . . . ?
C4 S1 C2 N1 -12.1(2) . . . . ?
C4 S1 C2 N2 169.33(18) . . . . ?
C4 C5 C6 C17 -144.5(2) . . . . ?
C4 C5 C6 C24 35.8(3) . . . . ?
C4 C5 C9 C22 86.0(3) . . . . ?
C4 C5 C9 C30 -91.1(3) . . . . ?
C5 C6 C17 C31 -178.6(2) . . . . ?
C5 C6 C24 C37 178.8(3) . . . . ?
C5 C9 C22 C36 -177.5(2) . . . . ?
C5 C9 C30 C39 177.7(3) . . . . ?
C6 C5 C9 C22 -150.4(2) . . . . ?
C6 C5 C9 C30 32.5(3) . . . . ?
C6 C17 C31 C35 -1.0(5) . . . . ?
C6 C24 C37 C35 0.7(5) . . . . ?
C7 C1 C3 N2 -179.3(2) . . . . ?
C7 C1 C3 C14 1.3(3) . . . . ?
C7 C10 C16 Cl2 -179.57(18) . . . . ?
C7 C10 C16 C14 0.7(4) . . . . ?
C9 C5 C6 C17 96.4(2) . . . . ?
C9 C5 C6 C24 -83.3(3) . . . . ?
C9 C22 C36 C38 0.3(4) . . . . ?
C9 C30 C39 C38 -0.6(5) . . . . ?
C17 C6 C24 C37 -0.9(4) . . . . ?
C17 C31 C35 C37 0.7(5) . . . . ?
C22 C9 C30 C39 0.5(4) . . . . ?
C22 C36 C38 C39 -0.4(5) . . . . ?
C24 C6 C17 C31 1.1(4) . . . . ?
C30 C9 C22 C36 -0.3(4) . . . . ?
C31 C35 C37 C24 -0.6(5) . . . . ?
C36 C38 C39 C30 0.6(5) . . . . ?
Cl4 C32 C33 Cl3 1.3(4) . . . . ?
Cl4 C32 C33 C29 -178.9(2) . . . . ?
O2 C11 C12 S2 63.2(2) . . . . ?
O2 C11 C15 C23 -117.7(2) . . . . ?
O2 C11 C15 C34 60.0(3) . . . . ?
N3 C18 C21 N4 0.5(3) . . . . ?
N3 C18 C21 C26 -179.2(3) . . . . ?
N3 C18 C29 C33 -180.0(3) . . . . ?
N4 C21 C26 C32 179.5(3) . . . . ?
C8 C11 C12 S2 -55.4(2) . . . . ?
C8 C11 C15 C23 1.6(3) . . . . ?
C8 C11 C15 C34 179.4(2) . . . . ?
C8 C19 C25 C28 0.5(4) . . . . ?
C8 C20 C27 C28 0.4(4) . . . . ?
C11 C8 C19 C25 -177.8(2) . . . . ?
C11 C8 C20 C27 177.4(2) . . . . ?
C11 C15 C23 C40 178.6(3) . . . . ?
C11 C15 C34 C42 -178.9(3) . . . . ?
C12 S2 C13 N3 -165.5(2) . . . . ?
C12 S2 C13 N4 15.8(3) . . . . ?
C12 C11 C15 C23 123.4(3) . . . . ?
C12 C11 C15 C34 -58.8(3) . . . . ?
C13 S2 C12 C11 -90.52(19) . . . . ?
C13 N3 C18 C21 -0.1(3) . . . . ?
C13 N3 C18 C29 -179.6(3) . . . . ?
C13 N4 C21 C18 -0.8(3) . . . . ?
C13 N4 C21 C26 178.9(3) . . . . ?
C15 C11 C12 S2 -179.77(16) . . . . ?
C15 C23 C40 C41 -0.2(5) . . . . ?
C15 C34 C42 C41 0.5(6) . . . . ?
C18 N3 C13 S2 -179.31(19) . . . . ?
C18 N3 C13 N4 -0.4(3) . . . . ?
C18 C21 C26 C32 -0.9(4) . . . . ?
C18 C29 C33 Cl3 178.8(2) . . . . ?
C18 C29 C33 C32 -1.0(4) . . . . ?
C19 C8 C11 O2 5.2(3) . . . . ?
C19 C8 C11 C12 124.9(2) . . . . ?
C19 C8 C11 C15 -113.6(2) . . . . ?
C19 C8 C20 C27 -1.2(4) . . . . ?
C19 C25 C28 C27 -1.4(4) . . . . ?
C20 C8 C11 O2 -173.32(19) . . . . ?
C20 C8 C11 C12 -53.7(3) . . . . ?
C20 C8 C11 C15 67.9(3) . . . . ?
C20 C8 C19 C25 0.8(4) . . . . ?
C20 C27 C28 C25 1.0(4) . . . . ?
C21 N4 C13 S2 179.6(2) . . . . ?
C21 N4 C13 N3 0.7(3) . . . . ?
C21 C18 C29 C33 0.6(4) . . . . ?
C21 C26 C32 Cl4 179.9(2) . . . . ?
C21 C26 C32 C33 0.4(5) . . . . ?
C23 C15 C34 C42 -1.0(5) . . . . ?
C23 C40 C41 C42 -0.3(6) . . . . ?
C26 C32 C33 Cl3 -179.2(2) . . . . ?
C26 C32 C33 C29 0.6(5) . . . . ?
C29 C18 C21 N4 -179.9(2) . . . . ?
C29 C18 C21 C26 0.4(4) . . . . ?
C34 C15 C23 C40 0.9(4) . . . . ?
C40 C41 C42 C34 0.2(7) . . . . ?
C44 C43 C46 C46 163.5(15) . . . 3_557 ?

_olex2_submission_special_instructions 'No special instructions were received'
