# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_20220404al_0m
_database_code_depnum_ccdc_archive 'CCDC 2224990'
loop_
_audit_author_name
_audit_author_address
'Yao Li'
;Northwest University
China
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H18.944 Cl0.056 N3 O4 S)'
_chemical_formula_sum            'C58 H37.89 Cl0.11 N6 O8 S2'
_chemical_formula_weight         1014.85
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   9.5210(11)
_cell_length_b                   12.027(3)
_cell_length_c                   12.459(2)
_cell_angle_alpha                63.128(14)
_cell_angle_beta                 82.674(12)
_cell_angle_gamma                72.395(15)
_cell_volume                     1212.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      54.892
_cell_measurement_theta_min      3.461
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1390 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.8609.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24305
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.995
_diffrn_reflns_theta_min         3.460
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4521
_reflns_number_total             4577
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+0.4845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 Cl1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H2)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27)
;
_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 2.0531(9) -0.8847(7) 0.6189(7) 0.050(3) Uani 0.056(2) 1 d . . P A 1
S1 S 1.32737(3) -1.18876(3) 0.78661(3) 0.03571(11) Uani 1 1 d . . . . .
O1 O 1.19110(11) -1.02569(12) 0.87220(12) 0.0488(3) Uani 1 1 d . . . . .
O2 O 1.07016(14) -0.43478(12) 0.89010(12) 0.0559(3) Uani 1 1 d . . . . .
O3 O 1.28868(16) -0.50392(13) 0.96611(13) 0.0641(4) Uani 1 1 d . . . . .
O4 O 1.29581(12) -1.36043(11) 0.67317(11) 0.0497(3) Uani 1 1 d . . . . .
N1 N 1.57418(11) -1.13487(11) 0.71981(10) 0.0302(2) Uani 1 1 d . . . . .
N2 N 1.18866(15) -0.51713(13) 0.92381(11) 0.0435(3) Uani 1 1 d . . . . .
N3 N 1.42573(12) -1.00709(11) 0.80944(11) 0.0337(3) Uani 1 1 d . . . . .
C2 C 1.91919(16) -0.96066(14) 0.64100(15) 0.0423(4) Uani 1 1 d . . . . .
H2 H 1.998834 -0.923025 0.622897 0.051 Uiso 0.944(2) 1 calc R U P A 2
C3 C 1.96458(17) -1.34965(16) 0.58498(19) 0.0522(4) Uani 1 1 d . . . . .
H3 H 2.063987 -1.377209 0.611068 0.063 Uiso 1 1 calc R U . . .
C4 C 1.70534(14) -1.27328(12) 0.61663(12) 0.0321(3) Uani 1 1 d . . . . .
C5 C 1.78138(15) -1.09906(14) 0.78483(13) 0.0360(3) Uani 1 1 d . . . . .
H5 H 1.764775 -1.155555 0.865411 0.043 Uiso 1 1 calc R U . . .
C6 C 1.68982(14) -1.07053(12) 0.69294(12) 0.0292(3) Uani 1 1 d . . . . .
C7 C 1.72921(19) -1.74631(18) 0.7909(2) 0.0605(5) Uani 1 1 d . . . . .
H7 H 1.795262 -1.830457 0.813103 0.073 Uiso 1 1 calc R U . . .
C8 C 1.38291(15) -0.82512(14) 0.90307(12) 0.0351(3) Uani 1 1 d . . . . .
H8 H 1.480762 -0.877782 0.905637 0.042 Uiso 1 1 calc R U . . .
C9 C 1.67520(17) -1.26967(15) 0.50850(13) 0.0414(3) Uani 1 1 d . . . . .
H9 H 1.576078 -1.242118 0.481775 0.050 Uiso 1 1 calc R U . . .
C10 C 1.63728(15) -1.55318(14) 0.81920(14) 0.0367(3) Uani 1 1 d . . . . .
H10 H 1.642348 -1.503757 0.859575 0.044 Uiso 1 1 calc R U . . .
C11 C 1.53285(19) -1.57235(17) 0.66462(15) 0.0475(4) Uani 1 1 d . . . . .
H11 H 1.462644 -1.538341 0.601960 0.057 Uiso 1 1 calc R U . . .
C12 C 1.26576(15) -0.85893(14) 0.88182(12) 0.0339(3) Uani 1 1 d . . . . .
C13 C 1.9336(2) -1.34436(17) 0.47720(18) 0.0551(5) Uani 1 1 d . . . . .
H13 H 2.011635 -1.367070 0.428802 0.066 Uiso 1 1 calc R U . . .
C14 C 1.53640(15) -1.50062(14) 0.72576(12) 0.0342(3) Uani 1 1 d . . . . .
C15 C 1.82566(17) -0.93112(14) 0.54970(14) 0.0415(3) Uani 1 1 d . . . . .
H15 H 1.840772 -0.872916 0.469410 0.050 Uiso 1 1 calc R U . . .
C16 C 1.35770(16) -0.71513(14) 0.92052(12) 0.0361(3) Uani 1 1 d . . . . .
H16 H 1.436937 -0.693310 0.938347 0.043 Uiso 1 1 calc R U . . .
C17 C 1.70968(15) -0.98661(13) 0.57549(13) 0.0354(3) Uani 1 1 d . . . . .
H17 H 1.645111 -0.967129 0.513349 0.042 Uiso 1 1 calc R U . . .
C18 C 1.44647(14) -1.09898(13) 0.77517(12) 0.0314(3) Uani 1 1 d . . . . .
C19 C 1.09612(16) -0.66881(16) 0.89137(15) 0.0427(4) Uani 1 1 d . . . . .
H19 H 0.998900 -0.614003 0.885967 0.051 Uiso 1 1 calc R U . . .
C20 C 1.28983(15) -0.97315(14) 0.85584(13) 0.0359(3) Uani 1 1 d . . . . .
C21 C 1.42097(15) -1.37631(14) 0.70111(12) 0.0347(3) Uani 1 1 d . . . . .
C22 C 1.12236(16) -0.78194(16) 0.87926(15) 0.0421(4) Uani 1 1 d . . . . .
H22 H 1.041796 -0.807560 0.869079 0.051 Uiso 1 1 calc R U . . .
C23 C 1.73059(17) -1.67753(16) 0.85376(18) 0.0487(4) Uani 1 1 d . . . . .
H23 H 1.795362 -1.715163 0.920744 0.058 Uiso 1 1 calc R U . . .
C24 C 1.89775(16) -1.04436(15) 0.75818(15) 0.0411(3) Uani 1 1 d . . . . .
H24 H 1.962592 -1.064396 0.820353 0.049 Uiso 1 1 calc R U . . .
C25 C 1.6325(2) -1.6938(2) 0.6959(2) 0.0612(5) Uani 1 1 d . . . . .
H25 H 1.634115 -1.740864 0.651510 0.073 Uiso 1 1 calc R U . . .
C26 C 1.85136(15) -1.31494(14) 0.65526(15) 0.0406(3) Uani 1 1 d . . . . .
H26 H 1.873154 -1.319516 0.729712 0.049 Uiso 1 1 calc R U . . .
C27 C 1.7892(2) -1.30611(17) 0.43971(16) 0.0531(4) Uani 1 1 d . . . . .
H27 H 1.767973 -1.304775 0.366600 0.064 Uiso 1 1 calc R U . . .
C28 C 1.21516(16) -0.63770(14) 0.91153(12) 0.0355(3) Uani 1 1 d . . . . .
C29 C 1.45740(14) -1.27446(13) 0.71921(12) 0.0328(3) Uani 1 1 d . . . . .
C30 C 1.58107(14) -1.23338(12) 0.68722(12) 0.0304(3) Uani 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
Cl1 C2 1.710(7) . ?
S1 C18 1.7413(14) . ?
S1 C29 1.7452(14) . ?
O1 C20 1.2323(18) . ?
O2 N2 1.2244(18) . ?
O3 N2 1.2268(18) . ?
O4 C21 1.2189(17) . ?
N1 C6 1.4527(16) . ?
N1 C18 1.3706(17) . ?
N1 C30 1.3978(17) . ?
N2 C28 1.4695(19) . ?
N3 C18 1.3098(18) . ?
N3 C20 1.3705(18) . ?
C2 H2 0.9500 . ?
C2 C15 1.384(2) . ?
C2 C24 1.381(2) . ?
C3 H3 0.9500 . ?
C3 C13 1.381(3) . ?
C3 C26 1.386(2) . ?
C4 C9 1.392(2) . ?
C4 C26 1.3953(19) . ?
C4 C30 1.4752(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3809(19) . ?
C5 C24 1.386(2) . ?
C6 C17 1.3804(19) . ?
C7 H7 0.9500 . ?
C7 C23 1.376(3) . ?
C7 C25 1.377(3) . ?
C8 H8 0.9500 . ?
C8 C12 1.388(2) . ?
C8 C16 1.382(2) . ?
C9 H9 0.9500 . ?
C9 C27 1.385(2) . ?
C10 H10 0.9500 . ?
C10 C14 1.389(2) . ?
C10 C23 1.387(2) . ?
C11 H11 0.9500 . ?
C11 C14 1.394(2) . ?
C11 C25 1.388(3) . ?
C12 C20 1.496(2) . ?
C12 C22 1.394(2) . ?
C13 H13 0.9500 . ?
C13 C27 1.381(3) . ?
C14 C21 1.488(2) . ?
C15 H15 0.9500 . ?
C15 C17 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C28 1.379(2) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C19 C22 1.381(2) . ?
C19 C28 1.379(2) . ?
C21 C29 1.483(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.3578(19) . ?

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
C18 S1 C29 90.49(6) . . ?
C18 N1 C6 121.89(11) . . ?
C18 N1 C30 114.91(11) . . ?
C30 N1 C6 123.15(11) . . ?
O2 N2 O3 123.47(14) . . ?
O2 N2 C28 118.95(13) . . ?
O3 N2 C28 117.56(13) . . ?
C18 N3 C20 115.72(12) . . ?
C15 C2 Cl1 122.6(3) . . ?
C15 C2 H2 119.7 . . ?
C24 C2 Cl1 116.5(3) . . ?
C24 C2 H2 119.7 . . ?
C24 C2 C15 120.57(14) . . ?
C13 C3 H3 119.9 . . ?
C13 C3 C26 120.30(16) . . ?
C26 C3 H3 119.9 . . ?
C9 C4 C26 119.26(13) . . ?
C9 C4 C30 118.68(12) . . ?
C26 C4 C30 122.05(13) . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C24 119.26(13) . . ?
C24 C5 H5 120.4 . . ?
C5 C6 N1 119.13(12) . . ?
C17 C6 N1 119.30(12) . . ?
C17 C6 C5 121.50(13) . . ?
C23 C7 H7 119.8 . . ?
C23 C7 C25 120.33(17) . . ?
C25 C7 H7 119.8 . . ?
C12 C8 H8 119.9 . . ?
C16 C8 H8 119.9 . . ?
C16 C8 C12 120.23(13) . . ?
C4 C9 H9 119.9 . . ?
C27 C9 C4 120.25(15) . . ?
C27 C9 H9 119.9 . . ?
C14 C10 H10 119.9 . . ?
C23 C10 H10 119.9 . . ?
C23 C10 C14 120.24(14) . . ?
C14 C11 H11 120.2 . . ?
C25 C11 H11 120.2 . . ?
C25 C11 C14 119.58(17) . . ?
C8 C12 C20 121.55(12) . . ?
C8 C12 C22 119.61(13) . . ?
C22 C12 C20 118.78(13) . . ?
C3 C13 H13 120.0 . . ?
C27 C13 C3 120.07(15) . . ?
C27 C13 H13 120.0 . . ?
C10 C14 C11 119.46(14) . . ?
C10 C14 C21 120.21(12) . . ?
C11 C14 C21 119.89(14) . . ?
C2 C15 H15 120.0 . . ?
C2 C15 C17 119.97(14) . . ?
C17 C15 H15 120.0 . . ?
C8 C16 H16 120.7 . . ?
C28 C16 C8 118.63(13) . . ?
C28 C16 H16 120.7 . . ?
C6 C17 C15 118.88(14) . . ?
C6 C17 H17 120.6 . . ?
C15 C17 H17 120.6 . . ?
N1 C18 S1 110.34(10) . . ?
N3 C18 S1 128.69(10) . . ?
N3 C18 N1 120.96(12) . . ?
C22 C19 H19 121.0 . . ?
C28 C19 H19 121.0 . . ?
C28 C19 C22 118.06(14) . . ?
O1 C20 N3 125.35(13) . . ?
O1 C20 C12 120.81(12) . . ?
N3 C20 C12 113.79(12) . . ?
O4 C21 C14 120.97(13) . . ?
O4 C21 C29 119.95(13) . . ?
C29 C21 C14 118.94(12) . . ?
C12 C22 H22 119.6 . . ?
C19 C22 C12 120.71(14) . . ?
C19 C22 H22 119.6 . . ?
C7 C23 C10 119.89(17) . . ?
C7 C23 H23 120.1 . . ?
C10 C23 H23 120.1 . . ?
C2 C24 C5 119.81(14) . . ?
C2 C24 H24 120.1 . . ?
C5 C24 H24 120.1 . . ?
C7 C25 C11 120.35(16) . . ?
C7 C25 H25 119.8 . . ?
C11 C25 H25 119.8 . . ?
C3 C26 C4 119.97(15) . . ?
C3 C26 H26 120.0 . . ?
C4 C26 H26 120.0 . . ?
C9 C27 H27 119.9 . . ?
C13 C27 C9 120.13(17) . . ?
C13 C27 H27 119.9 . . ?
C16 C28 N2 118.85(13) . . ?
C16 C28 C19 122.62(14) . . ?
C19 C28 N2 118.53(13) . . ?
C21 C29 S1 118.72(10) . . ?
C30 C29 S1 112.59(10) . . ?
C30 C29 C21 128.66(13) . . ?
N1 C30 C4 120.94(11) . . ?
C29 C30 N1 111.64(12) . . ?
C29 C30 C4 127.18(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C2 C15 C17 -173.6(3) . . . . ?
Cl1 C2 C24 C5 173.3(3) . . . . ?
S1 C29 C30 N1 1.71(15) . . . . ?
S1 C29 C30 C4 -172.58(11) . . . . ?
O2 N2 C28 C16 163.97(14) . . . . ?
O2 N2 C28 C19 -16.0(2) . . . . ?
O3 N2 C28 C16 -14.9(2) . . . . ?
O3 N2 C28 C19 165.09(15) . . . . ?
O4 C21 C29 S1 37.35(18) . . . . ?
O4 C21 C29 C30 -140.80(16) . . . . ?
N1 C6 C17 C15 -176.46(12) . . . . ?
C2 C15 C17 C6 0.2(2) . . . . ?
C3 C13 C27 C9 1.7(3) . . . . ?
C4 C9 C27 C13 -1.0(3) . . . . ?
C5 C6 C17 C15 0.7(2) . . . . ?
C6 N1 C18 S1 176.70(9) . . . . ?
C6 N1 C18 N3 -2.09(19) . . . . ?
C6 N1 C30 C4 -3.33(18) . . . . ?
C6 N1 C30 C29 -178.02(11) . . . . ?
C6 C5 C24 C2 1.1(2) . . . . ?
C8 C12 C20 O1 158.25(14) . . . . ?
C8 C12 C20 N3 -24.16(19) . . . . ?
C8 C12 C22 C19 3.4(2) . . . . ?
C8 C16 C28 N2 -176.88(12) . . . . ?
C8 C16 C28 C19 3.1(2) . . . . ?
C9 C4 C26 C3 1.3(2) . . . . ?
C9 C4 C30 N1 -123.94(14) . . . . ?
C9 C4 C30 C29 49.9(2) . . . . ?
C10 C14 C21 O4 -140.51(15) . . . . ?
C10 C14 C21 C29 35.29(19) . . . . ?
C11 C14 C21 O4 31.9(2) . . . . ?
C11 C14 C21 C29 -152.33(14) . . . . ?
C12 C8 C16 C28 -2.6(2) . . . . ?
C13 C3 C26 C4 -0.6(2) . . . . ?
C14 C10 C23 C7 3.7(2) . . . . ?
C14 C11 C25 C7 3.5(3) . . . . ?
C14 C21 C29 S1 -138.49(11) . . . . ?
C14 C21 C29 C30 43.4(2) . . . . ?
C15 C2 C24 C5 -0.2(2) . . . . ?
C16 C8 C12 C20 176.57(13) . . . . ?
C16 C8 C12 C22 -0.6(2) . . . . ?
C18 S1 C29 C21 179.75(11) . . . . ?
C18 S1 C29 C30 -1.81(11) . . . . ?
C18 N1 C6 C5 76.66(16) . . . . ?
C18 N1 C6 C17 -106.09(15) . . . . ?
C18 N1 C30 C4 174.06(11) . . . . ?
C18 N1 C30 C29 -0.63(16) . . . . ?
C18 N3 C20 O1 3.5(2) . . . . ?
C18 N3 C20 C12 -174.01(12) . . . . ?
C20 N3 C18 S1 -3.07(19) . . . . ?
C20 N3 C18 N1 175.47(12) . . . . ?
C20 C12 C22 C19 -173.82(14) . . . . ?
C21 C29 C30 N1 179.96(13) . . . . ?
C21 C29 C30 C4 5.7(2) . . . . ?
C22 C12 C20 O1 -24.6(2) . . . . ?
C22 C12 C20 N3 153.02(14) . . . . ?
C22 C19 C28 N2 179.63(13) . . . . ?
C22 C19 C28 C16 -0.3(2) . . . . ?
C23 C7 C25 C11 -1.7(3) . . . . ?
C23 C10 C14 C11 -2.0(2) . . . . ?
C23 C10 C14 C21 170.45(14) . . . . ?
C24 C2 C15 C17 -0.5(2) . . . . ?
C24 C5 C6 N1 175.80(12) . . . . ?
C24 C5 C6 C17 -1.4(2) . . . . ?
C25 C7 C23 C10 -1.9(3) . . . . ?
C25 C11 C14 C10 -1.6(2) . . . . ?
C25 C11 C14 C21 -174.07(15) . . . . ?
C26 C3 C13 C27 -0.9(3) . . . . ?
C26 C4 C9 C27 -0.5(2) . . . . ?
C26 C4 C30 N1 56.40(18) . . . . ?
C26 C4 C30 C29 -129.79(16) . . . . ?
C28 C19 C22 C12 -2.9(2) . . . . ?
C29 S1 C18 N1 1.40(10) . . . . ?
C29 S1 C18 N3 -179.93(13) . . . . ?
C30 N1 C6 C5 -106.13(15) . . . . ?
C30 N1 C6 C17 71.12(16) . . . . ?
C30 N1 C18 S1 -0.73(14) . . . . ?
C30 N1 C18 N3 -179.51(12) . . . . ?
C30 C4 C9 C27 179.82(14) . . . . ?
C30 C4 C26 C3 -179.05(14) . . . . ?

_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_20220404fl_0m
_database_code_depnum_ccdc_archive 'CCDC 2224992'
loop_
_audit_author_name
_audit_author_address
'Yao Li'
;Northwest University
China
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23.915 Cl0.085 N2 O2 S'
_chemical_formula_sum            'C31 H23.91 Cl0.09 N2 O2 S'
_chemical_formula_weight         491.51
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   9.279(3)
_cell_length_b                   11.406(2)
_cell_length_c                   13.046(5)
_cell_angle_alpha                80.40(2)
_cell_angle_beta                 80.80(3)
_cell_angle_gamma                69.338(16)
_cell_volume                     1266.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      55.426
_cell_measurement_theta_min      3.011
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.7509
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1391 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.8522.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             515
_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  0.0489
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22069
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.526
_diffrn_reflns_theta_min         3.007
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4380
_reflns_number_total             4868
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0395
_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)+(0.0492P)²+0.5069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1069
_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. Others
 Sof(H11)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C19(H19), C21(H21), C23(H23), C25(H25),
  C26(H26), C27(H27), C29(H29)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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
S1 S 0.75499(4) 0.37400(3) 0.78038(3) 0.03018(12) Uani 1 1 d . . . . .
O1 O 0.79886(14) 0.22178(10) 0.64507(8) 0.0380(3) Uani 1 1 d . . . . .
O2 O 0.67809(15) 0.39585(11) 1.00032(9) 0.0424(3) Uani 1 1 d . . . . .
N1 N 0.76670(15) 0.42454(12) 0.56527(10) 0.0296(3) Uani 1 1 d . . . . .
N2 N 0.71800(14) 0.58673(11) 0.66703(9) 0.0268(3) Uani 1 1 d . . . . .
C1 C 0.79232(17) 0.29838(14) 0.56497(12) 0.0296(3) Uani 1 1 d . . . . .
C2 C 0.73632(18) 0.57558(14) 1.01788(11) 0.0311(3) Uani 1 1 d . . . . .
C3 C 0.9155(2) 0.12030(17) 0.15744(13) 0.0443(4) Uani 1 1 d . . . . .
H3A H 0.832452 0.171974 0.113379 0.053 Uiso 1 1 calc R U . . .
H3B H 1.012385 0.135055 0.124454 0.053 Uiso 1 1 calc R U . . .
C4 C 0.69818(17) 0.67931(13) 0.57471(11) 0.0263(3) Uani 1 1 d . . . . .
C5 C 0.80375(19) 0.34073(15) 0.36661(13) 0.0351(4) Uani 1 1 d . . . . .
H5 H 0.775704 0.428712 0.369760 0.042 Uiso 1 1 calc R U . . .
C6 C 0.82733(18) 0.68327(14) 0.50708(12) 0.0304(3) Uani 1 1 d . . . . .
H6 H 0.927255 0.626057 0.520390 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6890(2) 0.65898(17) 1.18277(14) 0.0465(4) Uani 1 1 d . . . . .
H7 H 0.632360 0.670595 1.249866 0.056 Uiso 1 1 calc R U . . .
C8 C 0.85715(17) 0.12907(14) 0.45230(12) 0.0305(3) Uani 1 1 d . . . . .
H8 H 0.864525 0.071298 0.514370 0.037 Uiso 1 1 calc R U . . .
C9 C 0.52632(19) 0.79570(15) 0.86187(12) 0.0355(4) Uani 1 1 d . . . . .
H9 H 0.466960 0.744277 0.895134 0.043 Uiso 1 1 calc R U . . .
C10 C 0.73976(19) 0.82508(15) 0.74052(12) 0.0334(3) Uani 1 1 d . . . . .
H10 H 0.826935 0.793143 0.691353 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6626(2) 0.85478(16) 0.40030(13) 0.0388(4) Uani 1 1 d . . . . .
H11 H 0.650282 0.915814 0.340228 0.047 Uiso 0.915(2) 1 calc R U P A 2
C12 C 0.88658(19) 0.08460(15) 0.35589(12) 0.0329(3) Uani 1 1 d . . . . .
H12 H 0.914807 -0.003409 0.352780 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4861(2) 0.91849(17) 0.88468(14) 0.0462(4) Uani 1 1 d . . . . .
H13 H 0.399698 0.950740 0.934323 0.055 Uiso 1 1 calc R U . . .
C14 C 0.80859(19) 0.77258(16) 0.41900(12) 0.0356(4) Uani 1 1 d . . . . .
H14 H 0.896246 0.777017 0.371745 0.043 Uiso 1 1 calc R U . . .
C15 C 0.9368(3) -0.0168(2) 0.15658(15) 0.0622(6) Uani 1 1 d . . . . .
H15A H 0.956575 -0.036186 0.084176 0.093 Uiso 1 1 calc R U . . .
H15B H 0.842681 -0.033621 0.190387 0.093 Uiso 1 1 calc R U . . .
H15C H 1.024843 -0.069717 0.194631 0.093 Uiso 1 1 calc R U . . .
C16 C 0.55129(18) 0.76027(15) 0.55691(12) 0.0339(3) Uani 1 1 d . . . . .
H16 H 0.463669 0.755618 0.604118 0.041 Uiso 1 1 calc R U . . .
C17 C 0.85111(19) 0.62996(15) 0.98441(12) 0.0348(4) Uani 1 1 d . . . . .
H17 H 0.905032 0.621696 0.916245 0.042 Uiso 1 1 calc R U . . .
C18 C 0.65413(17) 0.74810(14) 0.79001(11) 0.0286(3) Uani 1 1 d . . . . .
C19 C 0.5343(2) 0.84890(17) 0.46827(13) 0.0402(4) Uani 1 1 d . . . . .
H19 H 0.434212 0.905449 0.454550 0.048 Uiso 1 1 calc R U . . .
C20 C 0.69892(16) 0.61553(14) 0.76943(11) 0.0268(3) Uani 1 1 d . . . . .
C21 C 0.6972(2) 0.94800(16) 0.76334(14) 0.0420(4) Uani 1 1 d . . . . .
H21 H 0.754734 1.000515 0.729330 0.050 Uiso 1 1 calc R U . . .
C22 C 0.74870(16) 0.46196(14) 0.65732(11) 0.0277(3) Uani 1 1 d . . . . .
C23 C 0.6559(2) 0.59053(16) 1.11752(12) 0.0377(4) Uani 1 1 d . . . . .
H23 H 0.577763 0.553253 1.140575 0.045 Uiso 1 1 calc R U . . .
C24 C 0.81706(17) 0.25682(14) 0.45930(11) 0.0286(3) Uani 1 1 d . . . . .
C25 C 0.8862(2) 0.69625(17) 1.05118(14) 0.0438(4) Uani 1 1 d . . . . .
H25 H 0.966039 0.731943 1.029174 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8312(2) 0.29584(15) 0.27111(13) 0.0372(4) Uani 1 1 d . . . . .
H26 H 0.819912 0.353813 0.209103 0.045 Uiso 1 1 calc R U . . .
C27 C 0.5711(2) 0.99436(17) 0.83546(15) 0.0478(5) Uani 1 1 d . . . . .
H27 H 0.542783 1.078440 0.851313 0.057 Uiso 1 1 calc R U . . .
C28 C 0.87546(19) 0.16678(15) 0.26354(12) 0.0336(3) Uani 1 1 d . . . . .
C29 C 0.8057(3) 0.71073(18) 1.14962(14) 0.0490(5) Uani 1 1 d . . . . .
H29 H 0.830520 0.756384 1.194850 0.059 Uiso 1 1 calc R U . . .
C30 C 0.71841(17) 0.50983(14) 0.84042(11) 0.0297(3) Uani 1 1 d . . . . .
C31 C 0.70661(18) 0.49034(14) 0.95589(11) 0.0313(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6299(7) 0.9693(5) 0.3055(4) 0.050(2) Uani 0.085(2) 1 d . . P A 1


_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 C22 1.7433(15) . ?
S1 C30 1.7542(16) . ?
O1 C1 1.2399(19) . ?
O2 C31 1.2294(19) . ?
N1 C1 1.374(2) . ?
N1 C22 1.307(2) . ?
N2 C4 1.4522(18) . ?
N2 C20 1.3977(19) . ?
N2 C22 1.3730(19) . ?
C1 C24 1.489(2) . ?
C2 C17 1.392(2) . ?
C2 C23 1.396(2) . ?
C2 C31 1.483(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C15 1.507(3) . ?
C3 C28 1.509(2) . ?
C4 C6 1.380(2) . ?
C4 C16 1.381(2) . ?
C5 H5 0.9500 . ?
C5 C24 1.404(2) . ?
C5 C26 1.378(2) . ?
C6 H6 0.9500 . ?
C6 C14 1.392(2) . ?
C7 H7 0.9500 . ?
C7 C23 1.380(3) . ?
C7 C29 1.387(3) . ?
C8 H8 0.9500 . ?
C8 C12 1.385(2) . ?
C8 C24 1.386(2) . ?
C9 H9 0.9500 . ?
C9 C13 1.387(2) . ?
C9 C18 1.393(2) . ?
C10 H10 0.9500 . ?
C10 C18 1.399(2) . ?
C10 C21 1.386(2) . ?
C11 H11 0.9500 . ?
C11 C14 1.381(2) . ?
C11 C19 1.381(2) . ?
C11 Cl1 1.621(5) . ?
C12 H12 0.9500 . ?
C12 C28 1.391(2) . ?
C13 H13 0.9500 . ?
C13 C27 1.385(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C19 1.393(2) . ?
C17 H17 0.9500 . ?
C17 C25 1.386(2) . ?
C18 C20 1.479(2) . ?
C19 H19 0.9500 . ?
C20 C30 1.368(2) . ?
C21 H21 0.9500 . ?
C21 C27 1.382(3) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C25 C29 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C28 1.398(2) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.478(2) . ?

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
C22 S1 C30 90.73(7) . . ?
C22 N1 C1 115.76(13) . . ?
C20 N2 C4 124.61(12) . . ?
C22 N2 C4 119.83(12) . . ?
C22 N2 C20 115.45(12) . . ?
O1 C1 N1 124.02(14) . . ?
O1 C1 C24 120.97(14) . . ?
N1 C1 C24 114.99(13) . . ?
C17 C2 C23 119.61(16) . . ?
C17 C2 C31 122.24(14) . . ?
C23 C2 C31 117.84(15) . . ?
H3A C3 H3B 107.4 . . ?
C15 C3 H3A 108.3 . . ?
C15 C3 H3B 108.3 . . ?
C15 C3 C28 115.90(15) . . ?
C28 C3 H3A 108.3 . . ?
C28 C3 H3B 108.3 . . ?
C6 C4 N2 118.77(13) . . ?
C6 C4 C16 121.95(14) . . ?
C16 C4 N2 119.28(13) . . ?
C24 C5 H5 119.9 . . ?
C26 C5 H5 119.9 . . ?
C26 C5 C24 120.20(15) . . ?
C4 C6 H6 120.6 . . ?
C4 C6 C14 118.81(14) . . ?
C14 C6 H6 120.6 . . ?
C23 C7 H7 120.3 . . ?
C23 C7 C29 119.47(16) . . ?
C29 C7 H7 120.3 . . ?
C12 C8 H8 119.6 . . ?
C12 C8 C24 120.80(14) . . ?
C24 C8 H8 119.6 . . ?
C13 C9 H9 120.1 . . ?
C13 C9 C18 119.73(16) . . ?
C18 C9 H9 120.1 . . ?
C18 C10 H10 120.1 . . ?
C21 C10 H10 120.1 . . ?
C21 C10 C18 119.89(16) . . ?
C14 C11 H11 119.8 . . ?
C14 C11 Cl1 123.8(2) . . ?
C19 C11 H11 119.8 . . ?
C19 C11 C14 120.49(15) . . ?
C19 C11 Cl1 115.5(2) . . ?
C8 C12 H12 119.5 . . ?
C8 C12 C28 121.05(15) . . ?
C28 C12 H12 119.5 . . ?
C9 C13 H13 119.8 . . ?
C27 C13 C9 120.35(17) . . ?
C27 C13 H13 119.8 . . ?
C6 C14 H14 120.0 . . ?
C11 C14 C6 120.00(15) . . ?
C11 C14 H14 120.0 . . ?
C3 C15 H15A 109.5 . . ?
C3 C15 H15B 109.5 . . ?
C3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 H16 120.7 . . ?
C4 C16 C19 118.58(14) . . ?
C19 C16 H16 120.7 . . ?
C2 C17 H17 120.2 . . ?
C25 C17 C2 119.57(15) . . ?
C25 C17 H17 120.2 . . ?
C9 C18 C10 119.70(15) . . ?
C9 C18 C20 119.06(14) . . ?
C10 C18 C20 121.22(14) . . ?
C11 C19 C16 120.16(15) . . ?
C11 C19 H19 119.9 . . ?
C16 C19 H19 119.9 . . ?
N2 C20 C18 120.25(12) . . ?
C30 C20 N2 111.48(13) . . ?
C30 C20 C18 128.18(13) . . ?
C10 C21 H21 119.9 . . ?
C27 C21 C10 120.16(17) . . ?
C27 C21 H21 119.9 . . ?
N1 C22 S1 129.18(12) . . ?
N1 C22 N2 120.70(13) . . ?
N2 C22 S1 110.12(11) . . ?
C2 C23 H23 119.7 . . ?
C7 C23 C2 120.56(17) . . ?
C7 C23 H23 119.7 . . ?
C5 C24 C1 123.09(14) . . ?
C8 C24 C1 118.30(13) . . ?
C8 C24 C5 118.61(14) . . ?
C17 C25 H25 119.8 . . ?
C29 C25 C17 120.37(18) . . ?
C29 C25 H25 119.8 . . ?
C5 C26 H26 119.3 . . ?
C5 C26 C28 121.40(14) . . ?
C28 C26 H26 119.3 . . ?
C13 C27 H27 119.9 . . ?
C21 C27 C13 120.15(17) . . ?
C21 C27 H27 119.9 . . ?
C12 C28 C3 122.12(15) . . ?
C12 C28 C26 117.92(15) . . ?
C26 C28 C3 119.91(14) . . ?
C7 C29 H29 119.8 . . ?
C25 C29 C7 120.41(17) . . ?
C25 C29 H29 119.8 . . ?
C20 C30 S1 112.20(11) . . ?
C20 C30 C31 132.51(14) . . ?
C31 C30 S1 115.21(11) . . ?
O2 C31 C2 119.87(14) . . ?
O2 C31 C30 117.47(15) . . ?
C30 C31 C2 122.57(13) . . ?

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
S1 C30 C31 O2 -20.57(19) . . . . ?
S1 C30 C31 C2 155.93(12) . . . . ?
O1 C1 C24 C5 176.95(15) . . . . ?
O1 C1 C24 C8 -4.0(2) . . . . ?
N1 C1 C24 C5 -4.7(2) . . . . ?
N1 C1 C24 C8 174.40(13) . . . . ?
N2 C4 C6 C14 -179.52(13) . . . . ?
N2 C4 C16 C19 179.71(14) . . . . ?
N2 C20 C30 S1 -1.80(16) . . . . ?
N2 C20 C30 C31 -178.16(15) . . . . ?
C1 N1 C22 S1 0.9(2) . . . . ?
C1 N1 C22 N2 -178.11(13) . . . . ?
C2 C17 C25 C29 -1.4(3) . . . . ?
C4 N2 C20 C18 0.6(2) . . . . ?
C4 N2 C20 C30 177.30(13) . . . . ?
C4 N2 C22 S1 -176.34(10) . . . . ?
C4 N2 C22 N1 2.8(2) . . . . ?
C4 C6 C14 C11 -0.3(2) . . . . ?
C4 C16 C19 C11 -0.1(3) . . . . ?
C5 C26 C28 C3 -175.68(16) . . . . ?
C5 C26 C28 C12 1.9(3) . . . . ?
C6 C4 C16 C19 -0.5(2) . . . . ?
C8 C12 C28 C3 176.50(16) . . . . ?
C8 C12 C28 C26 -1.0(2) . . . . ?
C9 C13 C27 C21 -0.2(3) . . . . ?
C9 C18 C20 N2 127.04(15) . . . . ?
C9 C18 C20 C30 -49.1(2) . . . . ?
C10 C18 C20 N2 -54.5(2) . . . . ?
C10 C18 C20 C30 129.42(17) . . . . ?
C10 C21 C27 C13 -0.5(3) . . . . ?
C12 C8 C24 C1 -177.85(14) . . . . ?
C12 C8 C24 C5 1.3(2) . . . . ?
C13 C9 C18 C10 -0.7(2) . . . . ?
C13 C9 C18 C20 177.79(15) . . . . ?
C14 C11 C19 C16 0.4(3) . . . . ?
C15 C3 C28 C12 12.0(3) . . . . ?
C15 C3 C28 C26 -170.56(18) . . . . ?
C16 C4 C6 C14 0.7(2) . . . . ?
C17 C2 C23 C7 0.2(2) . . . . ?
C17 C2 C31 O2 139.64(16) . . . . ?
C17 C2 C31 C30 -36.8(2) . . . . ?
C17 C25 C29 C7 0.1(3) . . . . ?
C18 C9 C13 C27 0.8(3) . . . . ?
C18 C10 C21 C27 0.5(2) . . . . ?
C18 C20 C30 S1 174.61(12) . . . . ?
C18 C20 C30 C31 -1.7(3) . . . . ?
C19 C11 C14 C6 -0.2(3) . . . . ?
C20 N2 C4 C6 109.75(17) . . . . ?
C20 N2 C4 C16 -70.47(19) . . . . ?
C20 N2 C22 S1 -0.06(16) . . . . ?
C20 N2 C22 N1 179.12(13) . . . . ?
C20 C30 C31 O2 155.70(17) . . . . ?
C20 C30 C31 C2 -27.8(3) . . . . ?
C21 C10 C18 C9 0.1(2) . . . . ?
C21 C10 C18 C20 -178.40(14) . . . . ?
C22 S1 C30 C20 1.52(12) . . . . ?
C22 S1 C30 C31 178.55(12) . . . . ?
C22 N1 C1 O1 0.0(2) . . . . ?
C22 N1 C1 C24 -178.32(13) . . . . ?
C22 N2 C4 C6 -74.34(18) . . . . ?
C22 N2 C4 C16 105.45(17) . . . . ?
C22 N2 C20 C18 -175.51(12) . . . . ?
C22 N2 C20 C30 1.22(18) . . . . ?
C23 C2 C17 C25 1.2(2) . . . . ?
C23 C2 C31 O2 -33.9(2) . . . . ?
C23 C2 C31 C30 149.70(15) . . . . ?
C23 C7 C29 C25 1.4(3) . . . . ?
C24 C5 C26 C28 -1.2(3) . . . . ?
C24 C8 C12 C28 -0.6(2) . . . . ?
C26 C5 C24 C1 178.67(15) . . . . ?
C26 C5 C24 C8 -0.4(2) . . . . ?
C29 C7 C23 C2 -1.5(3) . . . . ?
C30 S1 C22 N1 -179.90(15) . . . . ?
C30 S1 C22 N2 -0.80(11) . . . . ?
C31 C2 C17 C25 -172.17(15) . . . . ?
C31 C2 C23 C7 173.89(15) . . . . ?
Cl1 C11 C14 C6 174.8(3) . . . . ?
Cl1 C11 C19 C16 -175.0(3) . . . . ?

_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_20220405al_0m
_database_code_depnum_ccdc_archive 'CCDC 2224993'
loop_
_audit_author_name
_audit_author_address
'Yao Li'
;Northwest University
China
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 N2 O2 S'
_chemical_formula_sum            'C30 H22 N2 O2 S'
_chemical_formula_weight         474.55
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   9.9070(13)
_cell_length_b                   11.5183(16)
_cell_length_c                   11.8511(10)
_cell_angle_alpha                108.421(10)
_cell_angle_beta                 104.160(9)
_cell_angle_gamma                99.584(12)
_cell_volume                     1199.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      54.905
_cell_measurement_theta_min      3.607
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1526 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.8343.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_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  0.0512
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21499
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.993
_diffrn_reflns_theta_min         3.607
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4012
_reflns_number_total             4545
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.053
_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)+(0.0462P)²+0.4493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13), C17(H17),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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
S1 S 0.27915(4) 0.33270(3) 0.43886(3) 0.02558(11) Uani 1 1 d . . . . .
O1 O 0.20552(11) 0.22680(10) 0.23828(10) 0.0297(2) Uani 1 1 d . . . . .
O2 O 0.01183(11) 0.61657(11) 0.39497(11) 0.0329(3) Uani 1 1 d . . . . .
N1 N 0.32644(12) 0.44240(12) 0.59157(11) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.14045(12) 0.41219(12) 0.26309(12) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.28269(14) 0.54828(14) 0.60153(14) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.61126(16) 0.37957(16) 0.81303(17) 0.0349(4) Uani 1 1 d . . . . .
H2 H 0.708887 0.376351 0.826440 0.042 Uiso 1 1 calc R U . . .
C3 C 0.21153(19) 1.00301(16) 0.60765(16) 0.0361(4) Uani 1 1 d . . . . .
H3 H 0.158805 1.065120 0.620664 0.043 Uiso 1 1 calc R U . . .
C4 C 0.31895(15) 0.65093(14) 0.72561(14) 0.0231(3) Uani 1 1 d . . . . .
C5 C -0.00002(17) 0.30431(18) -0.13210(16) 0.0346(4) Uani 1 1 d . . . . .
H5 H -0.028107 0.361905 -0.169618 0.041 Uiso 1 1 calc R U . . .
C6 C 0.36716(15) 0.82350(14) 0.56983(13) 0.0246(3) Uani 1 1 d . . . . .
H6 H 0.420044 0.761574 0.556073 0.029 Uiso 1 1 calc R U . . .
C7 C 0.54078(18) 0.35846(15) 0.89490(16) 0.0346(4) Uani 1 1 d . . . . .
H7 H 0.591016 0.343319 0.965881 0.042 Uiso 1 1 calc R U . . .
C8 C 0.39744(15) 0.41012(13) 0.69383(14) 0.0236(3) Uani 1 1 d . . . . .
C9 C 0.39726(17) 0.35933(15) 0.87378(15) 0.0318(4) Uani 1 1 d . . . . .
H9 H 0.348638 0.342014 0.928883 0.038 Uiso 1 1 calc R U . . .
C10 C 0.15123(14) 0.29953(14) 0.19110(14) 0.0257(3) Uani 1 1 d . . . . .
C11 C 0.38857(18) 0.85123(15) 0.95404(15) 0.0335(4) Uani 1 1 d . . . . .
H11 H 0.412218 0.919737 1.031977 0.040 Uiso 1 1 calc R U . . .
C12 C 0.19507(15) 0.43643(14) 0.38448(14) 0.0241(3) Uani 1 1 d . . . . .
C13 C 0.24569(18) 0.79135(16) 0.88336(16) 0.0351(4) Uani 1 1 d . . . . .
H13 H 0.171297 0.818710 0.913254 0.042 Uiso 1 1 calc R U . . .
C14 C 0.21697(16) 0.78465(14) 0.53061(14) 0.0254(3) Uani 1 1 d . . . . .
C15 C 0.09662(15) 0.26031(15) 0.05252(14) 0.0266(3) Uani 1 1 d . . . . .
C16 C 0.20638(14) 0.54809(14) 0.48555(14) 0.0236(3) Uani 1 1 d . . . . .
C17 C 0.05248(16) 0.34384(16) -0.00244(15) 0.0308(3) Uani 1 1 d . . . . .
H17 H 0.058276 0.427909 0.048797 0.037 Uiso 1 1 calc R U . . .
C18 C 0.13571(15) 0.64782(14) 0.46537(14) 0.0250(3) Uani 1 1 d . . . . .
C19 C 0.36110(18) 1.04060(16) 0.64681(16) 0.0347(4) Uani 1 1 d . . . . .
H19 H 0.409531 1.128456 0.686456 0.042 Uiso 1 1 calc R U . . .
C20 C 0.44164(17) 0.95228(15) 0.62922(14) 0.0292(3) Uani 1 1 d . . . . .
C21 C 0.08738(17) 0.13705(16) -0.02322(15) 0.0326(4) Uani 1 1 d . . . . .
H21 H 0.119229 0.080254 0.013813 0.039 Uiso 1 1 calc R U . . .
C22 C 0.46315(15) 0.71080(14) 0.79753(14) 0.0268(3) Uani 1 1 d . . . . .
H22 H 0.537885 0.682790 0.768722 0.032 Uiso 1 1 calc R U . . .
C23 C 0.20999(16) 0.69156(15) 0.76907(15) 0.0301(3) Uani 1 1 d . . . . .
H23 H 0.111577 0.651159 0.720713 0.036 Uiso 1 1 calc R U . . .
C24 C 0.32404(16) 0.38525(14) 0.77288(14) 0.0269(3) Uani 1 1 d . . . . .
H24 H 0.225571 0.385973 0.758159 0.032 Uiso 1 1 calc R U . . .
C25 C 0.60452(17) 0.99293(16) 0.67366(16) 0.0359(4) Uani 1 1 d . . . . .
H25A H 0.641833 0.948569 0.727618 0.054 Uiso 1 1 calc R U . . .
H25B H 0.638015 1.084723 0.721148 0.054 Uiso 1 1 calc R U . . .
H25C H 0.639475 0.971908 0.601088 0.054 Uiso 1 1 calc R U . . .
C26 C 0.53988(16) 0.40531(15) 0.71180(15) 0.0295(3) Uani 1 1 d . . . . .
H26 H 0.587727 0.419570 0.655119 0.035 Uiso 1 1 calc R U . . .
C27 C -0.01144(17) 0.18103(18) -0.20672(16) 0.0375(4) Uani 1 1 d . . . . .
H27 H -0.049026 0.153760 -0.295390 0.045 Uiso 1 1 calc R U . . .
C28 C 0.13839(17) 0.87537(16) 0.54962(15) 0.0306(3) Uani 1 1 d . . . . .
H28 H 0.035886 0.849765 0.523023 0.037 Uiso 1 1 calc R U . . .
C29 C 0.03174(19) 0.09714(17) -0.15265(16) 0.0397(4) Uani 1 1 d . . . . .
H29 H 0.023235 0.012448 -0.204167 0.048 Uiso 1 1 calc R U . . .
C30 C 0.49738(17) 0.81097(15) 0.91080(15) 0.0314(4) Uani 1 1 d . . . . .
H30 H 0.595632 0.852275 0.959078 0.038 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 N1 1.7418(13) . ?
S1 C12 1.7584(15) . ?
O1 C10 1.2661(19) . ?
O2 C18 1.2223(18) . ?
N1 C1 1.3412(19) . ?
N1 C8 1.4341(19) . ?
N2 C10 1.347(2) . ?
N2 C12 1.325(2) . ?
C1 C4 1.480(2) . ?
C1 C16 1.396(2) . ?
C2 H2 0.9500 . ?
C2 C7 1.383(3) . ?
C2 C26 1.381(2) . ?
C3 H3 0.9500 . ?
C3 C19 1.386(2) . ?
C3 C28 1.386(2) . ?
C4 C22 1.396(2) . ?
C4 C23 1.392(2) . ?
C5 H5 0.9500 . ?
C5 C17 1.388(2) . ?
C5 C27 1.384(3) . ?
C6 H6 0.9500 . ?
C6 C14 1.392(2) . ?
C6 C20 1.401(2) . ?
C7 H7 0.9500 . ?
C7 C9 1.384(2) . ?
C8 C24 1.386(2) . ?
C8 C26 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C24 1.385(2) . ?
C10 C15 1.486(2) . ?
C11 H11 0.9500 . ?
C11 C13 1.382(2) . ?
C11 C30 1.388(2) . ?
C12 C16 1.419(2) . ?
C13 H13 0.9500 . ?
C13 C23 1.388(2) . ?
C14 C18 1.494(2) . ?
C14 C28 1.399(2) . ?
C15 C17 1.392(2) . ?
C15 C21 1.393(2) . ?
C16 C18 1.492(2) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.390(2) . ?
C20 C25 1.509(2) . ?
C21 H21 0.9500 . ?
C21 C29 1.387(2) . ?
C22 H22 0.9500 . ?
C22 C30 1.384(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

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
N1 S1 C12 89.03(7) . . ?
C1 N1 S1 114.84(10) . . ?
C1 N1 C8 125.97(13) . . ?
C8 N1 S1 119.04(10) . . ?
C12 N2 C10 112.38(13) . . ?
N1 C1 C4 120.48(13) . . ?
N1 C1 C16 112.67(13) . . ?
C16 C1 C4 126.83(13) . . ?
C7 C2 H2 120.0 . . ?
C26 C2 H2 120.0 . . ?
C26 C2 C7 120.07(15) . . ?
C19 C3 H3 119.8 . . ?
C19 C3 C28 120.43(15) . . ?
C28 C3 H3 119.8 . . ?
C22 C4 C1 119.96(13) . . ?
C23 C4 C1 120.34(13) . . ?
C23 C4 C22 119.65(14) . . ?
C17 C5 H5 120.0 . . ?
C27 C5 H5 120.0 . . ?
C27 C5 C17 120.01(17) . . ?
C14 C6 H6 119.4 . . ?
C14 C6 C20 121.15(14) . . ?
C20 C6 H6 119.4 . . ?
C2 C7 H7 119.9 . . ?
C2 C7 C9 120.22(15) . . ?
C9 C7 H7 119.9 . . ?
C24 C8 N1 119.97(13) . . ?
C24 C8 C26 121.31(14) . . ?
C26 C8 N1 118.72(13) . . ?
C7 C9 H9 119.8 . . ?
C7 C9 C24 120.48(15) . . ?
C24 C9 H9 119.8 . . ?
O1 C10 N2 121.84(14) . . ?
O1 C10 C15 119.64(14) . . ?
N2 C10 C15 118.51(14) . . ?
C13 C11 H11 120.1 . . ?
C13 C11 C30 119.79(15) . . ?
C30 C11 H11 120.1 . . ?
N2 C12 S1 121.61(11) . . ?
N2 C12 C16 127.07(14) . . ?
C16 C12 S1 111.11(11) . . ?
C11 C13 H13 119.7 . . ?
C11 C13 C23 120.56(15) . . ?
C23 C13 H13 119.7 . . ?
C6 C14 C18 121.86(13) . . ?
C6 C14 C28 119.72(14) . . ?
C28 C14 C18 118.40(13) . . ?
C17 C15 C10 121.14(14) . . ?
C17 C15 C21 119.67(15) . . ?
C21 C15 C10 119.18(15) . . ?
C1 C16 C12 112.34(13) . . ?
C1 C16 C18 125.81(13) . . ?
C12 C16 C18 121.78(13) . . ?
C5 C17 C15 120.01(16) . . ?
C5 C17 H17 120.0 . . ?
C15 C17 H17 120.0 . . ?
O2 C18 C14 120.62(14) . . ?
O2 C18 C16 119.53(13) . . ?
C16 C18 C14 119.85(12) . . ?
C3 C19 H19 119.3 . . ?
C3 C19 C20 121.31(15) . . ?
C20 C19 H19 119.3 . . ?
C6 C20 C25 120.60(14) . . ?
C19 C20 C6 118.02(14) . . ?
C19 C20 C25 121.37(15) . . ?
C15 C21 H21 120.0 . . ?
C29 C21 C15 120.08(17) . . ?
C29 C21 H21 120.0 . . ?
C4 C22 H22 120.0 . . ?
C30 C22 C4 120.06(14) . . ?
C30 C22 H22 120.0 . . ?
C4 C23 H23 120.1 . . ?
C13 C23 C4 119.74(14) . . ?
C13 C23 H23 120.1 . . ?
C8 C24 H24 120.7 . . ?
C9 C24 C8 118.62(14) . . ?
C9 C24 H24 120.7 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C26 C8 119.24(14) . . ?
C2 C26 H26 120.4 . . ?
C8 C26 H26 120.4 . . ?
C5 C27 H27 119.9 . . ?
C5 C27 C29 120.29(16) . . ?
C29 C27 H27 119.9 . . ?
C3 C28 C14 119.37(15) . . ?
C3 C28 H28 120.3 . . ?
C14 C28 H28 120.3 . . ?
C21 C29 H29 120.0 . . ?
C27 C29 C21 119.91(17) . . ?
C27 C29 H29 120.0 . . ?
C11 C30 H30 119.9 . . ?
C22 C30 C11 120.19(14) . . ?
C22 C30 H30 119.9 . . ?

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
S1 N1 C1 C4 -178.37(9) . . . . ?
S1 N1 C1 C16 0.36(15) . . . . ?
S1 N1 C8 C24 -108.72(14) . . . . ?
S1 N1 C8 C26 71.69(16) . . . . ?
S1 C12 C16 C1 0.91(15) . . . . ?
S1 C12 C16 C18 -176.03(10) . . . . ?
O1 C10 C15 C17 -172.15(13) . . . . ?
O1 C10 C15 C21 9.0(2) . . . . ?
N1 S1 C12 N2 174.52(12) . . . . ?
N1 S1 C12 C16 -0.59(10) . . . . ?
N1 C1 C4 C22 60.08(19) . . . . ?
N1 C1 C4 C23 -122.39(16) . . . . ?
N1 C1 C16 C12 -0.82(16) . . . . ?
N1 C1 C16 C18 175.97(12) . . . . ?
N1 C8 C24 C9 -177.45(14) . . . . ?
N1 C8 C26 C2 177.31(14) . . . . ?
N2 C10 C15 C17 8.2(2) . . . . ?
N2 C10 C15 C21 -170.68(13) . . . . ?
N2 C12 C16 C1 -173.87(13) . . . . ?
N2 C12 C16 C18 9.2(2) . . . . ?
C1 N1 C8 C24 66.54(19) . . . . ?
C1 N1 C8 C26 -113.05(16) . . . . ?
C1 C4 C22 C30 176.83(14) . . . . ?
C1 C4 C23 C13 -177.42(15) . . . . ?
C1 C16 C18 O2 -132.49(15) . . . . ?
C1 C16 C18 C14 47.9(2) . . . . ?
C2 C7 C9 C24 -2.1(2) . . . . ?
C3 C19 C20 C6 0.4(2) . . . . ?
C3 C19 C20 C25 -179.00(15) . . . . ?
C4 C1 C16 C12 177.82(12) . . . . ?
C4 C1 C16 C18 -5.4(2) . . . . ?
C4 C22 C30 C11 0.8(2) . . . . ?
C5 C27 C29 C21 -0.4(2) . . . . ?
C6 C14 C18 O2 -154.50(14) . . . . ?
C6 C14 C18 C16 25.2(2) . . . . ?
C6 C14 C28 C3 -0.1(2) . . . . ?
C7 C2 C26 C8 0.2(2) . . . . ?
C7 C9 C24 C8 0.0(2) . . . . ?
C8 N1 C1 C4 6.2(2) . . . . ?
C8 N1 C1 C16 -175.07(12) . . . . ?
C10 N2 C12 S1 3.08(16) . . . . ?
C10 N2 C12 C16 177.36(13) . . . . ?
C10 C15 C17 C5 -179.09(13) . . . . ?
C10 C15 C21 C29 177.63(13) . . . . ?
C11 C13 C23 C4 0.4(3) . . . . ?
C12 S1 N1 C1 0.14(10) . . . . ?
C12 S1 N1 C8 175.91(11) . . . . ?
C12 N2 C10 O1 1.40(18) . . . . ?
C12 N2 C10 C15 -178.98(11) . . . . ?
C12 C16 C18 O2 44.0(2) . . . . ?
C12 C16 C18 C14 -135.64(14) . . . . ?
C13 C11 C30 C22 -0.3(2) . . . . ?
C14 C6 C20 C19 -0.7(2) . . . . ?
C14 C6 C20 C25 178.72(14) . . . . ?
C15 C21 C29 C27 1.6(2) . . . . ?
C16 C1 C4 C22 -118.46(16) . . . . ?
C16 C1 C4 C23 59.1(2) . . . . ?
C17 C5 C27 C29 -1.1(2) . . . . ?
C17 C15 C21 C29 -1.3(2) . . . . ?
C18 C14 C28 C3 -178.69(14) . . . . ?
C19 C3 C28 C14 -0.2(2) . . . . ?
C20 C6 C14 C18 179.04(14) . . . . ?
C20 C6 C14 C28 0.5(2) . . . . ?
C21 C15 C17 C5 -0.2(2) . . . . ?
C22 C4 C23 C13 0.1(2) . . . . ?
C23 C4 C22 C30 -0.7(2) . . . . ?
C24 C8 C26 C2 -2.3(2) . . . . ?
C26 C2 C7 C9 1.9(2) . . . . ?
C26 C8 C24 C9 2.1(2) . . . . ?
C27 C5 C17 C15 1.4(2) . . . . ?
C28 C3 C19 C20 0.0(3) . . . . ?
C28 C14 C18 O2 24.0(2) . . . . ?
C28 C14 C18 C16 -156.32(14) . . . . ?
C30 C11 C13 C23 -0.3(3) . . . . ?

_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_20220404el_0m
_database_code_depnum_ccdc_archive 'CCDC 2224996'
loop_
_audit_author_name
_audit_author_address
'Yao Li'
;Northwest University
China
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H21.771 Cl0.319 N2 O3 S)'
_chemical_formula_sum            'C60 H43.54 Cl0.56 N4 O6 S2'
_chemical_formula_weight         1000.50
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   11.803(3)
_cell_length_b                   12.782(2)
_cell_length_c                   17.329(2)
_cell_angle_alpha                89.118(10)
_cell_angle_beta                 81.911(12)
_cell_angle_gamma                71.924(15)
_cell_volume                     2459.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      54.587
_cell_measurement_theta_min      3.161
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1705 before and 0.0814 after correction.
The Ratio of minimum to maximum transmission is 0.8215.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1042
_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  0.0611
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.028
_diffrn_reflns_theta_min         3.166
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19985679999999997
_diffrn_source_voltage           69.88
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7467
_reflns_number_total             9364
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.031
_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)+(0.0415P)²+1.0910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C20(H20), C38(H38), C42(H42), C44(H44), C48(H48), C50(H50),
 C54(H54), C56(H56), C58(H58), C60(H60), C15(H15), C31(H31), C2(H2), C33(H33),
 C17(H17), C35(H35), C9(H9), C37(H37), C19(H19), C39(H39), C5(H5), C41(H41),
 C21(H21), C43(H43), C11(H11), C45(H45), C23(H23), C3(H3), C49(H49), C25(H25),
 C51(H51), C13(H13), C53(H53), C55(H55), C7(H7), C57(H57), C29(H29)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C59(H59A,H59B,H59C)
;
_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
S1 S 0.48389(4) 0.44165(4) 0.90483(3) 0.03444(12) Uani 1 1 d . . . . .
S2 S 0.02258(4) 0.06590(4) 0.63054(3) 0.03258(12) Uani 1 1 d . . . . .
O1 O 0.04029(12) -0.14047(12) 0.55675(8) 0.0426(3) Uani 1 1 d . . . . .
O4 O 0.15223(12) 0.17640(12) 0.66920(8) 0.0410(3) Uani 1 1 d . . . . .
O6 O 0.47168(13) 0.23435(13) 0.96801(8) 0.0497(4) Uani 1 1 d . . . . .
O3 O 0.35646(13) 0.62515(13) 0.86567(9) 0.0498(4) Uani 1 1 d . . . . .
O2 O 0.23874(13) 0.29061(13) 0.76732(9) 0.0514(4) Uani 1 1 d . . . . .
N1 N -0.18223(13) 0.21070(13) 0.62775(8) 0.0312(3) Uani 1 1 d . . . . .
N4 N 0.69424(13) 0.46184(13) 0.89399(8) 0.0311(3) Uani 1 1 d . . . . .
N2 N -0.03879(14) 0.28999(13) 0.65637(8) 0.0327(3) Uani 1 1 d . . . . .
N3 N 0.55234(14) 0.62375(13) 0.86214(9) 0.0351(4) Uani 1 1 d . . . . .
C1 C 0.83161(17) 0.27902(15) 0.92482(10) 0.0322(4) Uani 1 1 d . . . . .
C4 C -0.27113(16) 0.31745(15) 0.62305(10) 0.0315(4) Uani 1 1 d . . . . .
C6 C 0.78695(16) 0.51505(15) 0.89037(11) 0.0326(4) Uani 1 1 d . . . . .
C8 C 0.07991(17) 0.26949(16) 0.66694(10) 0.0328(4) Uani 1 1 d . . . . .
C10 C 0.60555(17) 0.32823(16) 0.92136(10) 0.0331(4) Uani 1 1 d . . . . .
C12 C 0.11753(17) 0.37008(16) 0.67161(11) 0.0363(4) Uani 1 1 d . . . . .
C14 C 0.92676(17) 0.26009(16) 0.86398(11) 0.0371(4) Uani 1 1 d . . . . .
H14 H 0.915856 0.299421 0.817221 0.045 Uiso 1 1 calc R U . . .
C16 C -0.06510(17) -0.09182(16) 0.58181(10) 0.0333(4) Uani 1 1 d . . . . .
C18 C 0.57870(16) 0.52163(16) 0.88416(10) 0.0317(4) Uani 1 1 d . . . . .
C20 C -0.34629(18) 0.36891(17) 0.68893(11) 0.0374(4) Uani 1 1 d . . . . .
H20 H -0.337916 0.336345 0.738312 0.045 Uiso 1 1 calc R U . . .
C22 C 0.71076(17) 0.35280(15) 0.91439(10) 0.0317(4) Uani 1 1 d . . . . .
C24 C -0.06779(16) 0.20212(15) 0.64111(10) 0.0306(4) Uani 1 1 d . . . . .
O5 O 0.2397(2) 0.77253(15) 0.77101(15) 0.0998(8) Uani 1 1 d . . . . .
C26 C -0.09690(17) 0.02548(16) 0.60553(10) 0.0318(4) Uani 1 1 d . . . . .
C28 C -0.31473(17) 0.11777(17) 0.58015(11) 0.0379(4) Uani 1 1 d . . . . .
C30 C -0.19842(17) 0.11201(16) 0.60570(10) 0.0319(4) Uani 1 1 d . . . . .
C32 C 0.40512(18) 0.78839(17) 0.82765(11) 0.0400(5) Uani 1 1 d . . . . .
C34 C 0.57482(18) 0.22578(17) 0.93881(10) 0.0378(4) Uani 1 1 d . . . . .
C36 C 0.43354(18) 0.67256(17) 0.85326(11) 0.0388(5) Uani 1 1 d . . . . .
C38 C -0.43375(18) 0.46809(17) 0.68253(12) 0.0409(5) Uani 1 1 d . . . . .
H38 H -0.486646 0.503695 0.727523 0.049 Uiso 1 1 calc R U . . .
C40 C -0.15380(18) -0.15325(16) 0.59316(10) 0.0363(4) Uani 1 1 d . . . . .
C42 C -0.28007(18) 0.36512(17) 0.55106(11) 0.0389(5) Uani 1 1 d . . . . .
H42 H -0.226934 0.329595 0.506124 0.047 Uiso 1 1 calc R U . . .
C44 C -0.44447(19) 0.51557(18) 0.61093(12) 0.0425(5) Uani 1 1 d . . . . .
H44 H -0.505405 0.583530 0.606669 0.051 Uiso 0.77(4) 1 calc R U . A 2
C46 C 0.20305(18) 0.37553(18) 0.71863(12) 0.0428(5) Uani 1 1 d . . . . .
C48 C -0.42175(19) 0.14668(19) 0.63177(13) 0.0480(5) Uani 1 1 d . . . . .
H48 H -0.420811 0.159333 0.685517 0.058 Uiso 1 1 calc R U . . .
C50 C 0.7463(2) 0.09897(17) 0.84856(11) 0.0422(5) Uani 1 1 d . . . . .
H50 H 0.756055 0.160395 0.820024 0.051 Uiso 1 1 calc R U . . .
C52 C 0.66152(18) 0.11505(17) 0.91507(11) 0.0381(4) Uani 1 1 d . . . . .
C54 C 1.03710(19) 0.18422(18) 0.87137(13) 0.0454(5) Uani 1 1 d . . . . .
H54 H 1.101428 0.170737 0.829392 0.054 Uiso 1 1 calc R U . . .
C56 C -0.1340(2) -0.24586(18) 0.54611(12) 0.0440(5) Uani 1 1 d . . . . .
H56 H -0.072335 -0.262002 0.502398 0.053 Uiso 1 1 calc R U . . .
C58 C 0.4742(2) 0.85183(18) 0.84579(12) 0.0440(5) Uani 1 1 d . . . . .
H58 H 0.539618 0.820104 0.873818 0.053 Uiso 1 1 calc R U . . .
C60 C 0.0719(2) 0.45837(18) 0.62503(12) 0.0453(5) Uani 1 1 d . . . . .
H60 H 0.010467 0.457341 0.595305 0.054 Uiso 1 1 calc R U . . .
C15 C -0.36723(19) 0.46505(18) 0.54527(12) 0.0451(5) Uani 1 1 d . . . . .
H15 H -0.374005 0.498945 0.496231 0.054 Uiso 1 1 calc R U . . .
C31 C 0.81391(19) 0.54732(18) 0.95884(12) 0.0442(5) Uani 1 1 d . . . . .
H31 H 0.771952 0.535693 1.007500 0.053 Uiso 1 1 calc R U . . .
C2 C 0.84487(19) 0.53261(17) 0.81922(12) 0.0439(5) Uani 1 1 d . . . . .
H2 H 0.823712 0.511486 0.772283 0.053 Uiso 1 1 calc R U . . .
C33 C 0.6488(2) 0.02389(18) 0.95628(12) 0.0459(5) Uani 1 1 d . . . . .
H33 H 0.590940 0.034060 1.001806 0.055 Uiso 1 1 calc R U . . .
C17 C 0.8495(2) 0.22335(18) 0.99361(12) 0.0441(5) Uani 1 1 d . . . . .
H17 H 0.785638 0.236601 1.035862 0.053 Uiso 1 1 calc R U . . .
C35 C 0.8161(2) -0.00603(19) 0.82397(13) 0.0527(6) Uani 1 1 d . . . . .
H35 H 0.873898 -0.016799 0.778340 0.063 Uiso 1 1 calc R U . . .
C9 C 0.9641(2) 0.6124(2) 0.88544(15) 0.0543(6) Uani 1 1 d . . . . .
H9 H 1.027088 0.644416 0.883588 0.065 Uiso 0.77(5) 1 calc R U . B 2
C37 C 0.9343(2) 0.58149(19) 0.81714(14) 0.0534(6) Uani 1 1 d . . . . .
H37 H 0.975511 0.593875 0.768415 0.064 Uiso 1 1 calc R U . . .
C19 C 1.0539(2) 0.1281(2) 0.93949(14) 0.0529(6) Uani 1 1 d . . . . .
H19 H 1.129604 0.075628 0.944346 0.063 Uiso 1 1 calc R U . . .
C39 C -0.3177(2) 0.0995(2) 0.50197(13) 0.0527(6) Uani 1 1 d . . . . .
H39 H -0.244973 0.078940 0.466334 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7193(2) -0.0804(2) 0.93157(14) 0.0545(6) Uani 1 1 d . . . . .
H5 H 0.710559 -0.142035 0.960239 0.065 Uiso 1 1 calc R U . . .
C41 C 0.9609(2) 0.1483(2) 1.00053(13) 0.0553(6) Uani 1 1 d . . . . .
H41 H 0.973225 0.110463 1.047764 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3568(2) 1.0057(2) 0.78190(13) 0.0554(6) Uani 1 1 d . . . . .
H21 H 0.340859 1.079556 0.765711 0.067 Uiso 1 1 calc R U . . .
C43 C -0.2464(2) -0.1283(2) 0.65500(13) 0.0552(6) Uani 1 1 d . . . . .
H43 H -0.263213 -0.063025 0.685904 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9035(2) 0.5973(2) 0.95598(15) 0.0554(6) Uani 1 1 d . . . . .
H11 H 0.922651 0.620862 1.002826 0.066 Uiso 1 1 calc R U . . .
C45 C 0.4504(2) 0.96058(19) 0.82415(13) 0.0523(6) Uani 1 1 d . . . . .
H45 H 0.497679 1.003391 0.838182 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8028(2) -0.0958(2) 0.86517(15) 0.0571(6) Uani 1 1 d . . . . .
H23 H 0.851097 -0.168095 0.847810 0.068 Uiso 1 1 calc R U . . .
C47 C 0.3082(2) 0.83652(19) 0.78696(14) 0.0578(6) Uani 1 1 d . . . . .
C3 C -0.5293(2) 0.1570(2) 0.60496(17) 0.0609(7) Uani 1 1 d . . . . .
H3 H -0.602255 0.176482 0.640354 0.073 Uiso 1 1 calc R U . . .
C49 C 0.1149(2) 0.5479(2) 0.62144(16) 0.0629(7) Uani 1 1 d . . . . .
H49 H 0.084493 0.607299 0.588683 0.076 Uiso 1 1 calc R U . . .
C25 C 0.2867(2) 0.9446(2) 0.76308(15) 0.0626(7) Uani 1 1 d . . . . .
H25 H 0.223022 0.976263 0.733584 0.075 Uiso 1 1 calc R U . . .
C51 C -0.2035(2) -0.3144(2) 0.56263(15) 0.0635(7) Uani 1 1 d . . . . .
H51 H -0.190682 -0.377179 0.529959 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2450(2) 0.4657(2) 0.71499(17) 0.0613(7) Uani 1 1 d . . . . .
H13 H 0.303448 0.469446 0.746458 0.074 Uiso 1 1 calc R U . . .
C53 C 0.2020(2) 0.5498(2) 0.66568(19) 0.0706(8) Uani 1 1 d . . . . .
H53 H 0.233173 0.610185 0.662285 0.085 Uiso 1 1 calc R U . . .
C27 C 0.3094(3) 0.3027(3) 0.82528(17) 0.0800(9) Uani 1 1 d . . . . .
H27A H 0.388595 0.303798 0.799863 0.120 Uiso 1 1 calc R U . . .
H27B H 0.319397 0.240748 0.860486 0.120 Uiso 1 1 calc R U . . .
H27C H 0.268532 0.371786 0.855170 0.120 Uiso 1 1 calc R U . . .
C55 C -0.3144(3) -0.1984(3) 0.67172(17) 0.0865(11) Uani 1 1 d . . . . .
H55 H -0.377401 -0.182031 0.714654 0.104 Uiso 1 1 calc R U . . .
C7 C -0.5312(2) 0.1393(3) 0.52754(18) 0.0715(8) Uani 1 1 d . . . . .
H7 H -0.605523 0.146518 0.509467 0.086 Uiso 1 1 calc R U . . .
C57 C -0.4261(2) 0.1110(3) 0.47566(16) 0.0752(9) Uani 1 1 d . . . . .
H57 H -0.428037 0.099463 0.421899 0.090 Uiso 1 1 calc R U . . .
C29 C -0.2910(3) -0.2917(3) 0.62628(18) 0.0841(10) Uani 1 1 d . . . . .
H29 H -0.336127 -0.341104 0.639147 0.101 Uiso 1 1 calc R U . . .
C59 C 0.1312(3) 0.8217(3) 0.7442(3) 0.1059(13) Uani 1 1 d . . . . .
H59A H 0.146228 0.843426 0.690215 0.159 Uiso 1 1 calc R U . . .
H59B H 0.085176 0.887013 0.776961 0.159 Uiso 1 1 calc R U . . .
H59C H 0.085113 0.769481 0.746482 0.159 Uiso 1 1 calc R U . . .
Cl1 Cl 1.10344(14) 0.64154(12) 0.86914(9) 0.0398(6) Uani 0.319(2) 1 d . . . C 1
Cl2 Cl -0.55055(19) 0.65964(17) 0.61039(14) 0.0466(8) Uani 0.241(2) 1 d . . . D
1


_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 C10 1.748(2) . ?
S1 C18 1.7354(19) . ?
S2 C24 1.734(2) . ?
S2 C26 1.7535(18) . ?
O1 C16 1.224(2) . ?
O4 C8 1.234(2) . ?
O6 C34 1.223(2) . ?
O3 C36 1.234(2) . ?
O2 C46 1.362(3) . ?
O2 C27 1.431(3) . ?
N1 C4 1.450(2) . ?
N1 C24 1.373(2) . ?
N1 C30 1.399(2) . ?
N4 C6 1.451(2) . ?
N4 C18 1.374(2) . ?
N4 C22 1.393(2) . ?
N2 C8 1.381(2) . ?
N2 C24 1.312(2) . ?
N3 C18 1.309(2) . ?
N3 C36 1.376(3) . ?
C1 C14 1.392(3) . ?
C1 C22 1.480(3) . ?
C1 C17 1.387(3) . ?
C4 C20 1.378(3) . ?
C4 C42 1.383(3) . ?
C6 C31 1.372(3) . ?
C6 C2 1.374(3) . ?
C8 C12 1.491(3) . ?
C10 C22 1.362(3) . ?
C10 C34 1.480(3) . ?
C12 C46 1.402(3) . ?
C12 C60 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C54 1.383(3) . ?
C16 C26 1.478(3) . ?
C16 C40 1.483(3) . ?
C20 H20 0.9500 . ?
C20 C38 1.379(3) . ?
O5 C47 1.371(3) . ?
O5 C59 1.382(3) . ?
C26 C30 1.355(3) . ?
C28 C30 1.481(3) . ?
C28 C48 1.391(3) . ?
C28 C39 1.385(3) . ?
C32 C36 1.488(3) . ?
C32 C58 1.382(3) . ?
C32 C47 1.400(3) . ?
C34 C52 1.490(3) . ?
C38 H38 0.9500 . ?
C38 C44 1.377(3) . ?
C40 C56 1.387(3) . ?
C40 C43 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C15 1.382(3) . ?
C44 H44 0.9500 . ?
C44 C15 1.381(3) . ?
C44 Cl2 1.879(3) . ?
C46 C13 1.386(3) . ?
C48 H48 0.9500 . ?
C48 C3 1.380(3) . ?
C50 H50 0.9500 . ?
C50 C52 1.388(3) . ?
C50 C35 1.376(3) . ?
C52 C33 1.394(3) . ?
C54 H54 0.9500 . ?
C54 C19 1.378(3) . ?
C56 H56 0.9500 . ?
C56 C51 1.376(3) . ?
C58 H58 0.9500 . ?
C58 C45 1.387(3) . ?
C60 H60 0.9500 . ?
C60 C49 1.386(3) . ?
C15 H15 0.9500 . ?
C31 H31 0.9500 . ?
C31 C11 1.390(3) . ?
C2 H2 0.9500 . ?
C2 C37 1.380(3) . ?
C33 H33 0.9500 . ?
C33 C5 1.371(3) . ?
C17 H17 0.9500 . ?
C17 C41 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C23 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C37 1.378(4) . ?
C9 C11 1.370(3) . ?
C9 Cl1 1.780(3) . ?
C37 H37 0.9500 . ?
C19 H19 0.9500 . ?
C19 C41 1.377(3) . ?
C39 H39 0.9500 . ?
C39 C57 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C23 1.379(3) . ?
C41 H41 0.9500 . ?
C21 H21 0.9500 . ?
C21 C45 1.381(3) . ?
C21 C25 1.374(4) . ?
C43 H43 0.9500 . ?
C43 C55 1.380(3) . ?
C11 H11 0.9500 . ?
C45 H45 0.9500 . ?
C23 H23 0.9500 . ?
C47 C25 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C7 1.368(4) . ?
C49 H49 0.9500 . ?
C49 C53 1.372(4) . ?
C25 H25 0.9500 . ?
C51 H51 0.9500 . ?
C51 C29 1.368(4) . ?
C13 H13 0.9500 . ?
C13 C53 1.378(4) . ?
C53 H53 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C29 1.372(4) . ?
C7 H7 0.9500 . ?
C7 C57 1.377(4) . ?
C57 H57 0.9500 . ?
C29 H29 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 S1 C10 90.77(9) . . ?
C24 S2 C26 90.94(9) . . ?
C46 O2 C27 117.97(19) . . ?
C24 N1 C4 120.92(15) . . ?
C24 N1 C30 115.03(16) . . ?
C30 N1 C4 123.09(15) . . ?
C18 N4 C6 120.34(15) . . ?
C18 N4 C22 115.37(15) . . ?
C22 N4 C6 124.02(15) . . ?
C24 N2 C8 114.69(16) . . ?
C18 N3 C36 114.84(17) . . ?
C14 C1 C22 120.18(16) . . ?
C17 C1 C14 119.38(18) . . ?
C17 C1 C22 120.35(17) . . ?
C20 C4 N1 120.38(16) . . ?
C20 C4 C42 121.03(19) . . ?
C42 C4 N1 118.58(16) . . ?
C31 C6 N4 118.62(16) . . ?
C31 C6 C2 121.61(19) . . ?
C2 C6 N4 119.76(17) . . ?
O4 C8 N2 124.04(17) . . ?
O4 C8 C12 121.42(17) . . ?
N2 C8 C12 114.47(17) . . ?
C22 C10 S1 112.32(15) . . ?
C22 C10 C34 133.04(18) . . ?
C34 C10 S1 114.63(14) . . ?
C46 C12 C8 121.58(19) . . ?
C60 C12 C8 119.35(18) . . ?
C60 C12 C46 118.98(19) . . ?
C1 C14 H14 119.9 . . ?
C54 C14 C1 120.22(18) . . ?
C54 C14 H14 119.9 . . ?
O1 C16 C26 117.86(17) . . ?
O1 C16 C40 119.67(18) . . ?
C26 C16 C40 122.29(17) . . ?
N4 C18 S1 110.01(14) . . ?
N3 C18 S1 128.70(15) . . ?
N3 C18 N4 121.29(17) . . ?
C4 C20 H20 120.3 . . ?
C4 C20 C38 119.39(18) . . ?
C38 C20 H20 120.3 . . ?
N4 C22 C1 120.60(16) . . ?
C10 C22 N4 111.45(17) . . ?
C10 C22 C1 127.95(18) . . ?
N1 C24 S2 110.08(13) . . ?
N2 C24 S2 129.00(15) . . ?
N2 C24 N1 120.87(17) . . ?
C47 O5 C59 119.2(2) . . ?
C16 C26 S2 114.91(14) . . ?
C30 C26 S2 112.01(14) . . ?
C30 C26 C16 132.81(17) . . ?
C48 C28 C30 121.73(18) . . ?
C39 C28 C30 118.95(17) . . ?
C39 C28 C48 119.24(19) . . ?
N1 C30 C28 117.76(17) . . ?
C26 C30 N1 111.87(16) . . ?
C26 C30 C28 130.12(17) . . ?
C58 C32 C36 119.53(18) . . ?
C58 C32 C47 118.5(2) . . ?
C47 C32 C36 121.9(2) . . ?
O6 C34 C10 117.87(19) . . ?
O6 C34 C52 119.89(18) . . ?
C10 C34 C52 121.98(17) . . ?
O3 C36 N3 123.30(19) . . ?
O3 C36 C32 122.48(19) . . ?
N3 C36 C32 114.22(18) . . ?
C20 C38 H38 120.0 . . ?
C44 C38 C20 120.04(19) . . ?
C44 C38 H38 120.0 . . ?
C56 C40 C16 118.60(17) . . ?
C43 C40 C16 121.37(17) . . ?
C43 C40 C56 119.55(18) . . ?
C4 C42 H42 120.4 . . ?
C15 C42 C4 119.20(18) . . ?
C15 C42 H42 120.4 . . ?
C38 C44 H44 119.8 . . ?
C38 C44 C15 120.4(2) . . ?
C38 C44 Cl2 116.71(18) . . ?
C15 C44 H44 119.8 . . ?
C15 C44 Cl2 122.15(18) . . ?
O2 C46 C12 116.83(18) . . ?
O2 C46 C13 123.4(2) . . ?
C13 C46 C12 119.7(2) . . ?
C28 C48 H48 120.0 . . ?
C3 C48 C28 120.1(2) . . ?
C3 C48 H48 120.0 . . ?
C52 C50 H50 120.0 . . ?
C35 C50 H50 120.0 . . ?
C35 C50 C52 119.96(19) . . ?
C50 C52 C34 121.70(17) . . ?
C50 C52 C33 119.1(2) . . ?
C33 C52 C34 118.82(18) . . ?
C14 C54 H54 119.9 . . ?
C19 C54 C14 120.1(2) . . ?
C19 C54 H54 119.9 . . ?
C40 C56 H56 119.9 . . ?
C51 C56 C40 120.1(2) . . ?
C51 C56 H56 119.9 . . ?
C32 C58 H58 119.1 . . ?
C32 C58 C45 121.7(2) . . ?
C45 C58 H58 119.1 . . ?
C12 C60 H60 119.6 . . ?
C49 C60 C12 120.8(2) . . ?
C49 C60 H60 119.6 . . ?
C42 C15 H15 120.1 . . ?
C44 C15 C42 119.87(19) . . ?
C44 C15 H15 120.1 . . ?
C6 C31 H31 120.5 . . ?
C6 C31 C11 119.0(2) . . ?
C11 C31 H31 120.5 . . ?
C6 C2 H2 120.6 . . ?
C6 C2 C37 118.8(2) . . ?
C37 C2 H2 120.6 . . ?
C52 C33 H33 119.8 . . ?
C5 C33 C52 120.5(2) . . ?
C5 C33 H33 119.8 . . ?
C1 C17 H17 120.1 . . ?
C41 C17 C1 119.80(19) . . ?
C41 C17 H17 120.1 . . ?
C50 C35 H35 119.8 . . ?
C50 C35 C23 120.5(2) . . ?
C23 C35 H35 119.8 . . ?
C37 C9 H9 119.8 . . ?
C37 C9 Cl1 111.49(19) . . ?
C11 C9 H9 119.8 . . ?
C11 C9 C37 120.4(2) . . ?
C11 C9 Cl1 126.7(2) . . ?
C2 C37 H37 119.9 . . ?
C9 C37 C2 120.3(2) . . ?
C9 C37 H37 119.9 . . ?
C54 C19 H19 120.0 . . ?
C41 C19 C54 119.9(2) . . ?
C41 C19 H19 120.0 . . ?
C28 C39 H39 119.9 . . ?
C57 C39 C28 120.2(2) . . ?
C57 C39 H39 119.9 . . ?
C33 C5 H5 120.0 . . ?
C33 C5 C23 120.1(2) . . ?
C23 C5 H5 120.0 . . ?
C17 C41 H41 119.7 . . ?
C19 C41 C17 120.5(2) . . ?
C19 C41 H41 119.7 . . ?
C45 C21 H21 119.7 . . ?
C25 C21 H21 119.7 . . ?
C25 C21 C45 120.5(2) . . ?
C40 C43 H43 120.1 . . ?
C55 C43 C40 119.8(2) . . ?
C55 C43 H43 120.1 . . ?
C31 C11 H11 120.1 . . ?
C9 C11 C31 119.8(2) . . ?
C9 C11 H11 120.1 . . ?
C58 C45 H45 120.5 . . ?
C21 C45 C58 119.0(2) . . ?
C21 C45 H45 120.5 . . ?
C35 C23 H23 120.1 . . ?
C5 C23 C35 119.9(2) . . ?
C5 C23 H23 120.1 . . ?
O5 C47 C32 117.4(2) . . ?
O5 C47 C25 122.9(2) . . ?
C25 C47 C32 119.7(2) . . ?
C48 C3 H3 119.9 . . ?
C7 C3 C48 120.2(2) . . ?
C7 C3 H3 119.9 . . ?
C60 C49 H49 120.4 . . ?
C53 C49 C60 119.3(3) . . ?
C53 C49 H49 120.4 . . ?
C21 C25 C47 120.4(2) . . ?
C21 C25 H25 119.8 . . ?
C47 C25 H25 119.8 . . ?
C56 C51 H51 120.1 . . ?
C29 C51 C56 119.7(2) . . ?
C29 C51 H51 120.1 . . ?
C46 C13 H13 120.0 . . ?
C53 C13 C46 120.0(2) . . ?
C53 C13 H13 120.0 . . ?
C49 C53 C13 121.1(2) . . ?
C49 C53 H53 119.4 . . ?
C13 C53 H53 119.4 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C43 C55 H55 120.0 . . ?
C29 C55 C43 120.0(2) . . ?
C29 C55 H55 120.0 . . ?
C3 C7 H7 119.8 . . ?
C3 C7 C57 120.5(2) . . ?
C57 C7 H7 119.8 . . ?
C39 C57 H57 120.1 . . ?
C7 C57 C39 119.9(2) . . ?
C7 C57 H57 120.1 . . ?
C51 C29 C55 120.7(2) . . ?
C51 C29 H29 119.6 . . ?
C55 C29 H29 119.6 . . ?
O5 C59 H59A 109.5 . . ?
O5 C59 H59B 109.5 . . ?
O5 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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
S1 C10 C22 N4 -1.41(19) . . . . ?
S1 C10 C22 C1 179.38(14) . . . . ?
S1 C10 C34 O6 -26.3(2) . . . . ?
S1 C10 C34 C52 147.74(15) . . . . ?
S2 C26 C30 N1 -1.53(19) . . . . ?
S2 C26 C30 C28 172.47(16) . . . . ?
O1 C16 C26 S2 -23.7(2) . . . . ?
O1 C16 C26 C30 149.6(2) . . . . ?
O1 C16 C40 C56 -28.4(3) . . . . ?
O1 C16 C40 C43 143.7(2) . . . . ?
O4 C8 C12 C46 -36.0(3) . . . . ?
O4 C8 C12 C60 140.34(19) . . . . ?
O6 C34 C52 C50 143.2(2) . . . . ?
O6 C34 C52 C33 -30.1(3) . . . . ?
O2 C46 C13 C53 -178.2(2) . . . . ?
N1 C4 C20 C38 -177.11(16) . . . . ?
N1 C4 C42 C15 177.75(17) . . . . ?
N4 C6 C31 C11 179.31(19) . . . . ?
N4 C6 C2 C37 -178.80(19) . . . . ?
N2 C8 C12 C46 146.86(17) . . . . ?
N2 C8 C12 C60 -36.8(2) . . . . ?
C1 C14 C54 C19 -1.0(3) . . . . ?
C1 C17 C41 C19 -0.3(4) . . . . ?
C4 N1 C24 S2 -171.98(12) . . . . ?
C4 N1 C24 N2 5.7(2) . . . . ?
C4 N1 C30 C26 171.74(15) . . . . ?
C4 N1 C30 C28 -3.1(2) . . . . ?
C4 C20 C38 C44 -0.8(3) . . . . ?
C4 C42 C15 C44 -0.4(3) . . . . ?
C6 N4 C18 S1 -171.71(12) . . . . ?
C6 N4 C18 N3 8.4(2) . . . . ?
C6 N4 C22 C1 -7.5(2) . . . . ?
C6 N4 C22 C10 173.26(16) . . . . ?
C6 C31 C11 C9 -0.7(4) . . . . ?
C6 C2 C37 C9 -0.3(3) . . . . ?
C8 N2 C24 S2 -1.5(2) . . . . ?
C8 N2 C24 N1 -178.69(15) . . . . ?
C8 C12 C46 O2 -8.1(3) . . . . ?
C8 C12 C46 C13 173.10(18) . . . . ?
C8 C12 C60 C49 -172.77(19) . . . . ?
C10 S1 C18 N4 -2.72(13) . . . . ?
C10 S1 C18 N3 177.21(17) . . . . ?
C10 C34 C52 C50 -30.8(3) . . . . ?
C10 C34 C52 C33 155.89(18) . . . . ?
C12 C46 C13 C53 0.5(3) . . . . ?
C12 C60 C49 C53 -1.3(3) . . . . ?
C14 C1 C22 N4 -58.0(2) . . . . ?
C14 C1 C22 C10 121.2(2) . . . . ?
C14 C1 C17 C41 -1.1(3) . . . . ?
C14 C54 C19 C41 -0.5(4) . . . . ?
C16 C26 C30 N1 -174.97(17) . . . . ?
C16 C26 C30 C28 -1.0(3) . . . . ?
C16 C40 C56 C51 170.0(2) . . . . ?
C16 C40 C43 C55 -168.8(3) . . . . ?
C18 S1 C10 C22 2.40(14) . . . . ?
C18 S1 C10 C34 -176.82(14) . . . . ?
C18 N4 C6 C31 97.5(2) . . . . ?
C18 N4 C6 C2 -82.1(2) . . . . ?
C18 N4 C22 C1 178.54(15) . . . . ?
C18 N4 C22 C10 -0.7(2) . . . . ?
C18 N3 C36 O3 0.7(3) . . . . ?
C18 N3 C36 C32 -179.59(15) . . . . ?
C20 C4 C42 C15 -1.1(3) . . . . ?
C20 C38 C44 C15 -0.7(3) . . . . ?
C20 C38 C44 Cl2 -171.31(16) . . . . ?
C22 N4 C6 C31 -76.2(2) . . . . ?
C22 N4 C6 C2 104.2(2) . . . . ?
C22 N4 C18 S1 2.53(18) . . . . ?
C22 N4 C18 N3 -177.40(15) . . . . ?
C22 C1 C14 C54 -174.62(19) . . . . ?
C22 C1 C17 C41 175.2(2) . . . . ?
C22 C10 C34 O6 154.7(2) . . . . ?
C22 C10 C34 C52 -31.3(3) . . . . ?
C24 S2 C26 C16 174.66(13) . . . . ?
C24 S2 C26 C30 -0.04(14) . . . . ?
C24 N1 C4 C20 -90.8(2) . . . . ?
C24 N1 C4 C42 90.3(2) . . . . ?
C24 N1 C30 C26 2.9(2) . . . . ?
C24 N1 C30 C28 -171.94(15) . . . . ?
C24 N2 C8 O4 -6.3(3) . . . . ?
C24 N2 C8 C12 170.72(15) . . . . ?
O5 C47 C25 C21 178.8(2) . . . . ?
C26 S2 C24 N1 1.61(13) . . . . ?
C26 S2 C24 N2 -175.82(17) . . . . ?
C26 C16 C40 C56 156.58(19) . . . . ?
C26 C16 C40 C43 -31.4(3) . . . . ?
C28 C48 C3 C7 -0.2(4) . . . . ?
C28 C39 C57 C7 -0.9(5) . . . . ?
C30 N1 C4 C20 101.0(2) . . . . ?
C30 N1 C4 C42 -77.9(2) . . . . ?
C30 N1 C24 S2 -2.85(18) . . . . ?
C30 N1 C24 N2 174.82(15) . . . . ?
C30 C28 C48 C3 176.5(2) . . . . ?
C30 C28 C39 C57 -176.0(2) . . . . ?
C32 C58 C45 C21 -1.4(3) . . . . ?
C32 C47 C25 C21 -2.6(4) . . . . ?
C34 C10 C22 N4 177.61(18) . . . . ?
C34 C10 C22 C1 -1.6(3) . . . . ?
C34 C52 C33 C5 173.6(2) . . . . ?
C36 N3 C18 S1 -1.1(2) . . . . ?
C36 N3 C18 N4 178.79(15) . . . . ?
C36 C32 C58 C45 -179.15(18) . . . . ?
C36 C32 C47 O5 -0.2(3) . . . . ?
C36 C32 C47 C25 -178.9(2) . . . . ?
C38 C44 C15 C42 1.3(3) . . . . ?
C40 C16 C26 S2 151.49(14) . . . . ?
C40 C16 C26 C30 -35.2(3) . . . . ?
C40 C56 C51 C29 -0.9(4) . . . . ?
C40 C43 C55 C29 -0.9(5) . . . . ?
C42 C4 C20 C38 1.7(3) . . . . ?
C46 C12 C60 C49 3.7(3) . . . . ?
C46 C13 C53 C49 2.0(4) . . . . ?
C48 C28 C30 N1 -68.1(3) . . . . ?
C48 C28 C30 C26 118.2(2) . . . . ?
C48 C28 C39 C57 0.7(4) . . . . ?
C48 C3 C7 C57 0.0(4) . . . . ?
C50 C52 C33 C5 0.1(3) . . . . ?
C50 C35 C23 C5 -0.2(4) . . . . ?
C52 C50 C35 C23 -0.2(3) . . . . ?
C52 C33 C5 C23 -0.5(3) . . . . ?
C54 C19 C41 C17 1.1(4) . . . . ?
C56 C40 C43 C55 3.2(4) . . . . ?
C56 C51 C29 C55 3.2(5) . . . . ?
C58 C32 C36 O3 152.54(19) . . . . ?
C58 C32 C36 N3 -27.1(2) . . . . ?
C58 C32 C47 O5 -178.7(2) . . . . ?
C58 C32 C47 C25 2.6(3) . . . . ?
C60 C12 C46 O2 175.48(18) . . . . ?
C60 C12 C46 C13 -3.3(3) . . . . ?
C60 C49 C53 C13 -1.6(4) . . . . ?
C31 C6 C2 C37 1.6(3) . . . . ?
C2 C6 C31 C11 -1.1(3) . . . . ?
C33 C5 C23 C35 0.6(4) . . . . ?
C17 C1 C14 C54 1.8(3) . . . . ?
C17 C1 C22 N4 125.7(2) . . . . ?
C17 C1 C22 C10 -55.2(3) . . . . ?
C35 C50 C52 C34 -173.1(2) . . . . ?
C35 C50 C52 C33 0.2(3) . . . . ?
C37 C9 C11 C31 2.0(4) . . . . ?
C39 C28 C30 N1 108.5(2) . . . . ?
C39 C28 C30 C26 -65.2(3) . . . . ?
C39 C28 C48 C3 -0.1(3) . . . . ?
C43 C40 C56 C51 -2.3(4) . . . . ?
C43 C55 C29 C51 -2.3(6) . . . . ?
C11 C9 C37 C2 -1.5(4) . . . . ?
C45 C21 C25 C47 0.6(4) . . . . ?
C47 C32 C36 O3 -26.0(3) . . . . ?
C47 C32 C36 N3 154.35(19) . . . . ?
C47 C32 C58 C45 -0.6(3) . . . . ?
C3 C7 C57 C39 0.6(5) . . . . ?
C25 C21 C45 C58 1.5(3) . . . . ?
C27 O2 C46 C12 -169.4(2) . . . . ?
C27 O2 C46 C13 9.3(3) . . . . ?
C59 O5 C47 C32 168.1(3) . . . . ?
C59 O5 C47 C25 -13.3(4) . . . . ?
Cl1 C9 C37 C2 165.71(19) . . . . ?
Cl1 C9 C11 C31 -163.1(2) . . . . ?
Cl2 C44 C15 C42 171.41(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
