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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2129856'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H62 Cl3 N3 O4 S4'
_chemical_formula_weight         1135.72

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'

_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                   13.168(3)
_cell_length_b                   15.978(4)
_cell_length_c                   17.170(4)
_cell_angle_alpha                78.706(7)
_cell_angle_beta                 82.726(7)
_cell_angle_gamma                74.748(7)
_cell_volume                     3407.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7865
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.40

_exptl_crystal_description       lump
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.299
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.971
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23041
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.332
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11906
_reflns_number_gt                8025
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+12.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11906
_refine_ls_number_parameters     688
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.1755
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.53143(9) 0.13945(7) 0.31388(7) 0.0353(3) Uani 1 1 d . . . . .
S2 S 0.40461(9) 0.40240(7) 0.49853(6) 0.0338(3) Uani 1 1 d . . . . .
S3 S 0.03091(9) 0.50677(8) 0.35073(7) 0.0358(3) Uani 1 1 d . . . . .
S4 S 0.17594(9) 0.26540(8) 0.14562(7) 0.0393(3) Uani 1 1 d . . . . .
O1 O 0.3826(2) 0.25256(18) 0.41860(17) 0.0320(7) Uani 1 1 d . . . . .
H1 H 0.338861 0.289678 0.440130 0.048 Uiso 1 1 d R U . . .
O2 O 0.2050(2) 0.38151(17) 0.44780(16) 0.0306(7) Uani 1 1 d . . . . .
O3 O 0.0975(2) 0.32747(19) 0.30376(18) 0.0387(7) Uani 1 1 d . . . . .
H3A H 0.156573 0.298666 0.315532 0.058 Uiso 1 1 d R U . . .
O4 O 0.2994(2) 0.2188(2) 0.29035(18) 0.0388(7) Uani 1 1 d . . . . .
H4 H 0.249319 0.261775 0.282259 0.058 Uiso 1 1 d R U . . .
N1 N 0.1351(4) 0.2377(3) 0.6170(3) 0.0581(12) Uani 1 1 d . . . . .
N2 N 0.1203(5) 0.1588(3) 0.6188(3) 0.0729(15) Uani 1 1 d . . . . .
N3 N 0.1017(4) 0.1557(3) 0.5448(3) 0.0577(12) Uani 1 1 d . . . . .
C1 C 0.4723(3) 0.2806(3) 0.3964(2) 0.0284(9) Uani 1 1 d . . . . .
C2 C 0.5476(3) 0.2353(3) 0.3439(2) 0.0313(10) Uani 1 1 d . . . . .
C3 C 0.6429(3) 0.2608(3) 0.3212(3) 0.0356(10) Uani 1 1 d . . . . .
H3 H 0.693216 0.229872 0.287237 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6642(3) 0.3306(3) 0.3477(3) 0.0376(11) Uani 1 1 d . . . . .
C5 C 0.5890(4) 0.3741(3) 0.4000(3) 0.0364(11) Uani 1 1 d . . . . .
H5 H 0.601929 0.420629 0.419111 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4941(3) 0.3493(3) 0.4244(2) 0.0303(10) Uani 1 1 d . . . . .
C7 C 0.7706(4) 0.3550(4) 0.3242(3) 0.0515(14) Uani 1 1 d . . . . .
C8 C 0.8058(10) 0.3524(9) 0.2408(8) 0.205(6) Uani 1 1 d . U . . .
H8A H 0.863724 0.379904 0.226208 0.307 Uiso 1 1 calc R U . . .
H8B H 0.748690 0.383357 0.208409 0.307 Uiso 1 1 calc R U . . .
H8C H 0.828275 0.292342 0.232625 0.307 Uiso 1 1 calc R U . . .
C9 C 0.7638(11) 0.4446(9) 0.3345(8) 0.212(6) Uani 1 1 d . U . . .
H9A H 0.695336 0.481075 0.321861 0.317 Uiso 1 1 calc R U . . .
H9B H 0.817137 0.466974 0.299609 0.317 Uiso 1 1 calc DR U . . .
H9C H 0.774266 0.444979 0.388707 0.317 Uiso 1 1 calc DR U . . .
C10 C 0.8494(11) 0.2999(9) 0.3741(8) 0.218(6) Uani 1 1 d . U . . .
H10A H 0.854672 0.239335 0.371855 0.327 Uiso 1 1 calc R U . . .
H10B H 0.830439 0.309824 0.427992 0.327 Uiso 1 1 calc R U . . .
H10C H 0.916223 0.313479 0.356071 0.327 Uiso 1 1 calc DR U . . .
C11 C 0.2198(3) 0.4658(3) 0.4221(2) 0.0270(9) Uani 1 1 d . . . . .
C12 C 0.3116(3) 0.4843(3) 0.4391(2) 0.0278(9) Uani 1 1 d . . . . .
C13 C 0.3287(3) 0.5674(3) 0.4118(3) 0.0333(10) Uani 1 1 d . . . . .
H13 H 0.390766 0.578911 0.422420 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2554(4) 0.6343(3) 0.3689(3) 0.0341(10) Uani 1 1 d . . . . .
C15 C 0.1644(3) 0.6141(3) 0.3528(3) 0.0330(10) Uani 1 1 d . . . . .
H15 H 0.113960 0.657836 0.324924 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1466(3) 0.5301(3) 0.3772(2) 0.0304(9) Uani 1 1 d . . . . .
C17 C 0.2718(4) 0.7271(3) 0.3409(3) 0.0471(13) Uani 1 1 d . . . . .
C18 C 0.3817(6) 0.7334(4) 0.3550(5) 0.109(3) Uani 1 1 d . . . . .
H18A H 0.387830 0.725940 0.411240 0.164 Uiso 1 1 calc R U . . .
H18B H 0.391940 0.790056 0.329776 0.164 Uiso 1 1 calc R U . . .
H18C H 0.434181 0.688195 0.332986 0.164 Uiso 1 1 calc R U . . .
C19 C 0.1854(6) 0.7923(4) 0.3818(4) 0.091(2) Uani 1 1 d . . . . .
H19A H 0.117624 0.790799 0.367889 0.136 Uiso 1 1 calc R U . . .
H19B H 0.195841 0.850526 0.364771 0.136 Uiso 1 1 calc R U . . .
H19C H 0.188418 0.776425 0.438533 0.136 Uiso 1 1 calc R U . . .
C20 C 0.2601(6) 0.7546(4) 0.2506(4) 0.077(2) Uani 1 1 d . . . . .
H20A H 0.309573 0.712623 0.222722 0.116 Uiso 1 1 calc R U . . .
H20B H 0.273735 0.811743 0.233023 0.116 Uiso 1 1 calc R U . . .
H20C H 0.189566 0.756614 0.239970 0.116 Uiso 1 1 calc R U . . .
C21 C 0.1061(3) 0.3931(3) 0.2416(3) 0.0312(10) Uani 1 1 d . . . . .
C22 C 0.0757(3) 0.4807(3) 0.2535(3) 0.0310(10) Uani 1 1 d . . . . .
C23 C 0.0813(3) 0.5478(3) 0.1893(3) 0.0360(10) Uani 1 1 d . . . . .
H23 H 0.058494 0.605726 0.197870 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1193(3) 0.5325(3) 0.1131(3) 0.0359(10) Uani 1 1 d . . . . .
C25 C 0.1499(3) 0.4444(3) 0.1024(3) 0.0375(11) Uani 1 1 d . . . . .
H25 H 0.175599 0.431595 0.052000 0.045 Uiso 1 1 calc R U . . .
C26 C 0.1432(3) 0.3759(3) 0.1646(3) 0.0328(10) Uani 1 1 d . . . . .
C27 C 0.1296(4) 0.6061(3) 0.0418(3) 0.0448(12) Uani 1 1 d . . . . .
C28 C 0.1112(6) 0.6942(4) 0.0695(4) 0.0775(19) Uani 1 1 d . . . . .
H28A H 0.158897 0.689011 0.109046 0.116 Uiso 1 1 calc R U . . .
H28B H 0.039725 0.711025 0.091994 0.116 Uiso 1 1 calc R U . . .
H28C H 0.123201 0.738206 0.024929 0.116 Uiso 1 1 calc R U . . .
C29 C 0.0487(6) 0.6117(5) -0.0171(4) 0.090(3) Uani 1 1 d . . . . .
H29A H 0.054409 0.657583 -0.061656 0.136 Uiso 1 1 calc R U . . .
H29B H -0.021154 0.624631 0.008966 0.136 Uiso 1 1 calc R U . . .
H29C H 0.062244 0.556563 -0.035545 0.136 Uiso 1 1 calc R U . . .
C30 C 0.2408(5) 0.5879(4) 0.0001(4) 0.0736(18) Uani 1 1 d . . . . .
H30A H 0.291297 0.582646 0.037538 0.110 Uiso 1 1 calc R U . . .
H30B H 0.246107 0.635550 -0.042794 0.110 Uiso 1 1 calc R U . . .
H30C H 0.254763 0.534091 -0.020756 0.110 Uiso 1 1 calc R U . . .
C31 C 0.3618(3) 0.2107(3) 0.2221(3) 0.0313(10) Uani 1 1 d . . . . .
C32 C 0.3164(3) 0.2328(3) 0.1489(3) 0.0339(10) Uani 1 1 d . . . . .
C33 C 0.3796(4) 0.2214(3) 0.0785(3) 0.0378(11) Uani 1 1 d . . . . .
H33 H 0.347744 0.236216 0.030668 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4881(4) 0.1889(3) 0.0771(3) 0.0397(11) Uani 1 1 d . . . . .
C35 C 0.5324(4) 0.1679(3) 0.1508(3) 0.0357(10) Uani 1 1 d . . . . .
H35 H 0.605106 0.145930 0.152122 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4716(3) 0.1789(3) 0.2215(3) 0.0323(10) Uani 1 1 d . . . . .
C37 C 0.5579(4) 0.1738(4) 0.0005(3) 0.0510(13) Uani 1 1 d . . . . .
C38 C 0.4964(5) 0.1935(4) -0.0733(3) 0.0687(17) Uani 1 1 d . . . . .
H38A H 0.448113 0.156367 -0.065951 0.103 Uiso 1 1 calc R U . . .
H38B H 0.544737 0.182372 -0.119000 0.103 Uiso 1 1 calc R U . . .
H38C H 0.457777 0.254066 -0.081199 0.103 Uiso 1 1 calc R U . . .
C39 C 0.6188(5) 0.0744(5) 0.0093(4) 0.089(2) Uani 1 1 d . . . . .
H39A H 0.655408 0.057981 0.057035 0.133 Uiso 1 1 calc R U . . .
H39B H 0.668884 0.065573 -0.035926 0.133 Uiso 1 1 calc R U . . .
H39C H 0.569569 0.038850 0.012212 0.133 Uiso 1 1 calc R U . . .
C40 C 0.6420(6) 0.2253(6) -0.0110(4) 0.112(3) Uani 1 1 d . . . . .
H40A H 0.608908 0.287126 -0.017355 0.168 Uiso 1 1 calc R U . . .
H40B H 0.687786 0.212823 -0.057638 0.168 Uiso 1 1 calc R U . . .
H40C H 0.682476 0.208448 0.034757 0.168 Uiso 1 1 calc R U . . .
C41 C 0.1372(4) 0.3758(3) 0.5216(3) 0.0380(11) Uani 1 1 d . . . . .
H41A H 0.068885 0.416937 0.514361 0.046 Uiso 1 1 calc R U . . .
H41B H 0.168868 0.389952 0.563753 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1246(4) 0.2836(3) 0.5426(3) 0.0372(11) Uani 1 1 d . . . . .
C43 C 0.1025(4) 0.2325(3) 0.4956(3) 0.0493(13) Uani 1 1 d . . . . .
H43 H 0.090519 0.247083 0.441800 0.059 Uiso 1 1 calc R U . . .
C44 C 0.0794(6) 0.0757(4) 0.5274(4) 0.082(2) Uani 1 1 d . . . . .
H44A H 0.003689 0.083488 0.528597 0.099 Uiso 1 1 calc R U . . .
H44B H 0.106396 0.025951 0.567962 0.099 Uiso 1 1 calc R U . . .
C45 C 0.1302(6) 0.0569(4) 0.4462(4) 0.0678(18) Uani 1 1 d . . . . .
C46 C 0.0667(6) 0.0845(4) 0.3815(5) 0.079(2) Uani 1 1 d . . . . .
H46 H -0.005178 0.109224 0.390370 0.095 Uiso 1 1 calc R U . . .
C47 C 0.1092(6) 0.0755(4) 0.3048(5) 0.0739(19) Uani 1 1 d . . . . .
H47 H 0.065689 0.094948 0.262892 0.089 Uiso 1 1 calc R U . . .
C48 C 0.2148(6) 0.0382(3) 0.2894(4) 0.0614(17) Uani 1 1 d . . . . .
C49 C 0.2637(6) 0.0291(4) 0.2099(4) 0.0695(19) Uani 1 1 d . . . . .
H49 H 0.221926 0.047003 0.167001 0.083 Uiso 1 1 calc R U . . .
C50 C 0.3675(6) -0.0044(4) 0.1968(3) 0.0655(18) Uani 1 1 d . . . . .
H50 H 0.396347 -0.006726 0.144756 0.079 Uiso 1 1 calc R U . . .
C51 C 0.4365(5) -0.0372(3) 0.2613(3) 0.0548(15) Uani 1 1 d . . . . .
C52 C 0.5433(6) -0.0734(4) 0.2479(4) 0.0693(18) Uani 1 1 d . . . . .
H52 H 0.572975 -0.075605 0.196055 0.083 Uiso 1 1 calc R U . . .
C53 C 0.6061(6) -0.1062(4) 0.3105(4) 0.0787(19) Uani 1 1 d . . . . .
H53 H 0.677732 -0.130987 0.300490 0.094 Uiso 1 1 calc R U . . .
C54 C 0.5643(6) -0.1026(4) 0.3874(4) 0.0682(17) Uani 1 1 d . . . . .
H54 H 0.607696 -0.126140 0.429060 0.082 Uiso 1 1 calc R U . . .
C55 C 0.4575(5) -0.0643(3) 0.4041(3) 0.0572(16) Uani 1 1 d . . . . .
C56 C 0.3903(5) -0.0311(3) 0.3400(3) 0.0498(14) Uani 1 1 d . . . . .
C57 C 0.2814(5) 0.0072(3) 0.3546(3) 0.0501(14) Uani 1 1 d . . . . .
C58 C 0.2378(5) 0.0170(3) 0.4338(3) 0.0566(15) Uani 1 1 d . . . . .
C59 C 0.3092(6) -0.0167(4) 0.4974(3) 0.0649(18) Uani 1 1 d . . . . .
H59 H 0.283368 -0.011414 0.549681 0.078 Uiso 1 1 calc R U . . .
C60 C 0.4104(6) -0.0548(4) 0.4819(3) 0.0641(17) Uani 1 1 d . . . . .
H60 H 0.452726 -0.076421 0.524419 0.077 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5055(2) 0.4085(2) 0.11001(17) 0.1609(13) Uani 1 1 d . . . . .
Cl2 Cl 0.34700(13) 0.45345(15) 0.23107(10) 0.0893(6) Uani 1 1 d . . . . .
Cl3 Cl 0.5010(2) 0.55252(16) 0.1831(3) 0.1816(16) Uani 1 1 d . . . . .
C61 C 0.4754(5) 0.4510(4) 0.1970(4) 0.0697(18) Uani 1 1 d . . . . .
H61 H 0.520820 0.411876 0.236991 0.084 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 C2 1.780(4) . ?
S1 C36 1.788(4) . ?
S2 C12 1.790(4) . ?
S2 C6 1.801(5) . ?
S3 C16 1.791(4) . ?
S3 C22 1.790(4) . ?
S4 C26 1.788(4) . ?
S4 C32 1.790(4) . ?
O1 C1 1.356(5) . ?
O1 H1 0.8200 . ?
O2 C11 1.390(5) . ?
O2 C41 1.456(5) . ?
O3 C21 1.359(5) . ?
O3 H3A 0.8200 . ?
O4 C31 1.351(5) . ?
O4 H4 0.8201 . ?
N1 N2 1.319(6) . ?
N1 C42 1.347(6) . ?
N2 N3 1.336(6) . ?
N3 C43 1.348(6) . ?
N3 C44 1.477(7) . ?
C1 C6 1.389(6) . ?
C1 C2 1.403(6) . ?
C2 C3 1.404(6) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C4 C7 1.536(6) . ?
C5 C6 1.399(6) . ?
C5 H5 0.9300 . ?
C7 C10 1.427(13) . ?
C7 C8 1.453(13) . ?
C7 C9 1.455(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.392(6) . ?
C11 C12 1.394(5) . ?
C12 C13 1.385(6) . ?
C13 C14 1.395(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(6) . ?
C14 C17 1.530(6) . ?
C15 C16 1.397(6) . ?
C15 H15 0.9300 . ?
C17 C19 1.528(8) . ?
C17 C18 1.528(8) . ?
C17 C20 1.542(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.404(6) . ?
C21 C22 1.399(6) . ?
C22 C23 1.389(6) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.400(6) . ?
C24 C27 1.543(6) . ?
C25 C26 1.384(6) . ?
C25 H25 0.9300 . ?
C27 C30 1.527(7) . ?
C27 C28 1.524(8) . ?
C27 C29 1.534(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.400(6) . ?
C31 C32 1.402(6) . ?
C32 C33 1.393(6) . ?
C33 C34 1.385(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.406(6) . ?
C34 C37 1.528(7) . ?
C35 C36 1.382(6) . ?
C35 H35 0.9300 . ?
C37 C40 1.516(7) . ?
C37 C38 1.525(7) . ?
C37 C39 1.567(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.494(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.359(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.517(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C58 1.400(9) . ?
C45 C46 1.407(9) . ?
C46 C47 1.383(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.374(9) . ?
C47 H47 0.9300 . ?
C48 C57 1.439(7) . ?
C48 C49 1.452(9) . ?
C49 C50 1.338(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.450(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.381(8) . ?
C51 C56 1.420(8) . ?
C52 C53 1.374(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.371(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.396(8) . ?
C54 H54 0.9300 . ?
C55 C60 1.418(8) . ?
C55 C56 1.431(7) . ?
C56 C57 1.414(8) . ?
C57 C58 1.428(8) . ?
C58 C59 1.460(8) . ?
C59 C60 1.328(8) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
Cl1 C61 1.720(7) . ?
Cl2 C61 1.710(6) . ?
Cl3 C61 1.708(6) . ?
C61 H61 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
C2 S1 C36 104.72(19) . . ?
C12 S2 C6 102.31(19) . . ?
C16 S3 C22 100.30(19) . . ?
C26 S4 C32 103.00(19) . . ?
C1 O1 H1 109.4 . . ?
C11 O2 C41 111.9(3) . . ?
C21 O3 H3A 109.6 . . ?
C31 O4 H4 109.4 . . ?
N2 N1 C42 109.0(5) . . ?
N1 N2 N3 106.4(4) . . ?
N2 N3 C43 111.5(4) . . ?
N2 N3 C44 119.8(5) . . ?
C43 N3 C44 128.7(5) . . ?
O1 C1 C6 123.5(4) . . ?
O1 C1 C2 117.4(4) . . ?
C6 C1 C2 119.1(4) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 S1 119.0(3) . . ?
C1 C2 S1 121.5(3) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C7 120.9(4) . . ?
C5 C4 C7 121.1(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C1 C6 C5 120.6(4) . . ?
C1 C6 S2 120.2(3) . . ?
C5 C6 S2 119.0(3) . . ?
C10 C7 C8 110.5(9) . . ?
C10 C7 C9 105.9(9) . . ?
C8 C7 C9 105.2(8) . . ?
C10 C7 C4 110.9(7) . . ?
C8 C7 C4 112.7(7) . . ?
C9 C7 C4 111.4(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C16 120.8(4) . . ?
O2 C11 C12 119.0(4) . . ?
C16 C11 C12 120.1(4) . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 S2 120.2(3) . . ?
C11 C12 S2 120.2(3) . . ?
C12 C13 C14 121.8(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 117.4(4) . . ?
C15 C14 C17 120.4(4) . . ?
C13 C14 C17 122.2(4) . . ?
C14 C15 C16 122.1(4) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C15 118.9(4) . . ?
C11 C16 S3 121.1(3) . . ?
C15 C16 S3 120.0(3) . . ?
C14 C17 C19 109.2(4) . . ?
C14 C17 C18 112.6(4) . . ?
C19 C17 C18 111.3(6) . . ?
C14 C17 C20 109.9(4) . . ?
C19 C17 C20 106.6(5) . . ?
C18 C17 C20 107.1(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C26 121.8(4) . . ?
O3 C21 C22 119.7(4) . . ?
C26 C21 C22 118.5(4) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 S3 119.9(3) . . ?
C21 C22 S3 120.6(3) . . ?
C22 C23 C24 123.1(4) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C25 116.5(4) . . ?
C23 C24 C27 123.8(4) . . ?
C25 C24 C27 119.7(4) . . ?
C26 C25 C24 122.0(4) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 120.3(4) . . ?
C25 C26 S4 119.7(3) . . ?
C21 C26 S4 119.9(3) . . ?
C30 C27 C28 106.5(5) . . ?
C30 C27 C24 111.0(4) . . ?
C28 C27 C24 110.7(4) . . ?
C30 C27 C29 109.8(5) . . ?
C28 C27 C29 110.0(5) . . ?
C24 C27 C29 108.9(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C36 122.2(4) . . ?
O4 C31 C32 119.8(4) . . ?
C36 C31 C32 118.0(4) . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 S4 118.9(3) . . ?
C31 C32 S4 120.5(3) . . ?
C34 C33 C32 122.4(4) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 116.6(4) . . ?
C33 C34 C37 122.9(4) . . ?
C35 C34 C37 120.5(4) . . ?
C36 C35 C34 122.2(4) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C31 120.6(4) . . ?
C35 C36 S1 119.5(3) . . ?
C31 C36 S1 119.5(3) . . ?
C40 C37 C38 111.5(5) . . ?
C40 C37 C34 110.1(4) . . ?
C38 C37 C34 113.7(4) . . ?
C40 C37 C39 105.9(6) . . ?
C38 C37 C39 106.5(5) . . ?
C34 C37 C39 108.8(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 C41 C42 107.4(3) . . ?
O2 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O2 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
N1 C42 C43 109.0(4) . . ?
N1 C42 C41 121.7(4) . . ?
C43 C42 C41 129.4(4) . . ?
N3 C43 C42 104.1(5) . . ?
N3 C43 H43 127.9 . . ?
C42 C43 H43 127.9 . . ?
N3 C44 C45 110.8(4) . . ?
N3 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C58 C45 C46 119.8(6) . . ?
C58 C45 C44 122.2(6) . . ?
C46 C45 C44 117.9(7) . . ?
C47 C46 C45 121.2(7) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C48 C47 C46 121.1(6) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C57 119.2(6) . . ?
C47 C48 C49 123.2(6) . . ?
C57 C48 C49 117.6(6) . . ?
C50 C49 C48 121.6(6) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C49 C50 C51 122.1(6) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C52 C51 C56 120.4(5) . . ?
C52 C51 C50 122.0(6) . . ?
C56 C51 C50 117.6(6) . . ?
C53 C52 C51 120.7(6) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.7(7) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 121.0(6) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C60 123.8(6) . . ?
C54 C55 C56 119.2(6) . . ?
C60 C55 C56 117.0(6) . . ?
C51 C56 C55 118.0(6) . . ?
C51 C56 C57 121.1(5) . . ?
C55 C56 C57 120.9(5) . . ?
C56 C57 C58 120.2(5) . . ?
C56 C57 C48 120.0(5) . . ?
C58 C57 C48 119.8(6) . . ?
C45 C58 C57 118.9(6) . . ?
C45 C58 C59 123.9(6) . . ?
C57 C58 C59 117.2(6) . . ?
C60 C59 C58 121.1(6) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C55 123.6(6) . . ?
C59 C60 H60 118.2 . . ?
C55 C60 H60 118.2 . . ?
Cl2 C61 Cl1 110.0(4) . . ?
Cl2 C61 Cl3 112.3(4) . . ?
Cl1 C61 Cl3 110.4(4) . . ?
Cl2 C61 H61 108.0 . . ?
Cl1 C61 H61 108.0 . . ?
Cl3 C61 H61 108.0 . . ?

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
C42 N1 N2 N3 0.7(6) . . . . ?
N1 N2 N3 C43 -1.2(7) . . . . ?
N1 N2 N3 C44 -178.7(5) . . . . ?
O1 C1 C2 C3 -178.3(4) . . . . ?
C6 C1 C2 C3 -0.1(6) . . . . ?
O1 C1 C2 S1 -5.0(5) . . . . ?
C6 C1 C2 S1 173.2(3) . . . . ?
C36 S1 C2 C3 -91.8(4) . . . . ?
C36 S1 C2 C1 94.9(4) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
S1 C2 C3 C4 -174.8(3) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C2 C3 C4 C7 177.9(4) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C7 C4 C5 C6 -177.0(4) . . . . ?
O1 C1 C6 C5 179.0(4) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
O1 C1 C6 S2 3.6(5) . . . . ?
C2 C1 C6 S2 -174.5(3) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C4 C5 C6 S2 175.0(3) . . . . ?
C12 S2 C6 C1 -86.3(3) . . . . ?
C12 S2 C6 C5 98.2(3) . . . . ?
C3 C4 C7 C10 -81.9(8) . . . . ?
C5 C4 C7 C10 94.1(8) . . . . ?
C3 C4 C7 C8 42.6(9) . . . . ?
C5 C4 C7 C8 -141.4(7) . . . . ?
C3 C4 C7 C9 160.5(7) . . . . ?
C5 C4 C7 C9 -23.5(9) . . . . ?
C41 O2 C11 C16 -84.3(5) . . . . ?
C41 O2 C11 C12 98.4(4) . . . . ?
O2 C11 C12 C13 178.2(4) . . . . ?
C16 C11 C12 C13 0.8(6) . . . . ?
O2 C11 C12 S2 -3.9(5) . . . . ?
C16 C11 C12 S2 178.7(3) . . . . ?
C6 S2 C12 C13 -89.9(4) . . . . ?
C6 S2 C12 C11 92.2(4) . . . . ?
C11 C12 C13 C14 1.3(6) . . . . ?
S2 C12 C13 C14 -176.6(3) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C12 C13 C14 C17 177.9(4) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C17 C14 C15 C16 179.9(4) . . . . ?
O2 C11 C16 C15 179.8(4) . . . . ?
C12 C11 C16 C15 -2.9(6) . . . . ?
O2 C11 C16 S3 -0.1(5) . . . . ?
C12 C11 C16 S3 177.2(3) . . . . ?
C14 C15 C16 C11 2.9(6) . . . . ?
C14 C15 C16 S3 -177.1(3) . . . . ?
C22 S3 C16 C11 -95.4(4) . . . . ?
C22 S3 C16 C15 84.6(4) . . . . ?
C15 C14 C17 C19 62.9(6) . . . . ?
C13 C14 C17 C19 -116.2(6) . . . . ?
C15 C14 C17 C18 -172.9(5) . . . . ?
C13 C14 C17 C18 7.9(7) . . . . ?
C15 C14 C17 C20 -53.7(6) . . . . ?
C13 C14 C17 C20 127.1(5) . . . . ?
O3 C21 C22 C23 -177.9(4) . . . . ?
C26 C21 C22 C23 1.0(6) . . . . ?
O3 C21 C22 S3 2.7(5) . . . . ?
C26 C21 C22 S3 -178.4(3) . . . . ?
C16 S3 C22 C23 -77.0(4) . . . . ?
C16 S3 C22 C21 102.4(4) . . . . ?
C21 C22 C23 C24 -2.2(6) . . . . ?
S3 C22 C23 C24 177.2(3) . . . . ?
C22 C23 C24 C25 1.8(6) . . . . ?
C22 C23 C24 C27 -177.8(4) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C27 C24 C25 C26 179.4(4) . . . . ?
C24 C25 C26 C21 -0.9(6) . . . . ?
C24 C25 C26 S4 176.1(3) . . . . ?
O3 C21 C26 C25 179.3(4) . . . . ?
C22 C21 C26 C25 0.5(6) . . . . ?
O3 C21 C26 S4 2.3(5) . . . . ?
C22 C21 C26 S4 -176.5(3) . . . . ?
C32 S4 C26 C25 84.5(4) . . . . ?
C32 S4 C26 C21 -98.5(4) . . . . ?
C23 C24 C27 C30 127.9(5) . . . . ?
C25 C24 C27 C30 -51.7(6) . . . . ?
C23 C24 C27 C28 9.9(6) . . . . ?
C25 C24 C27 C28 -169.7(5) . . . . ?
C23 C24 C27 C29 -111.2(6) . . . . ?
C25 C24 C27 C29 69.2(6) . . . . ?
O4 C31 C32 C33 -177.5(4) . . . . ?
C36 C31 C32 C33 1.3(6) . . . . ?
O4 C31 C32 S4 -3.8(5) . . . . ?
C36 C31 C32 S4 174.9(3) . . . . ?
C26 S4 C32 C33 -110.0(4) . . . . ?
C26 S4 C32 C31 76.3(4) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
S4 C32 C33 C34 -174.1(3) . . . . ?
C32 C33 C34 C35 -0.3(6) . . . . ?
C32 C33 C34 C37 178.4(4) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C37 C34 C35 C36 -178.6(4) . . . . ?
C34 C35 C36 C31 0.9(6) . . . . ?
C34 C35 C36 S1 173.0(3) . . . . ?
O4 C31 C36 C35 177.2(4) . . . . ?
C32 C31 C36 C35 -1.5(6) . . . . ?
O4 C31 C36 S1 5.0(5) . . . . ?
C32 C31 C36 S1 -173.7(3) . . . . ?
C2 S1 C36 C35 103.0(4) . . . . ?
C2 S1 C36 C31 -84.7(4) . . . . ?
C33 C34 C37 C40 123.0(6) . . . . ?
C35 C34 C37 C40 -58.4(7) . . . . ?
C33 C34 C37 C38 -3.0(7) . . . . ?
C35 C34 C37 C38 175.6(5) . . . . ?
C33 C34 C37 C39 -121.4(5) . . . . ?
C35 C34 C37 C39 57.2(6) . . . . ?
C11 O2 C41 C42 178.7(4) . . . . ?
N2 N1 C42 C43 0.0(6) . . . . ?
N2 N1 C42 C41 -180.0(5) . . . . ?
O2 C41 C42 N1 133.5(4) . . . . ?
O2 C41 C42 C43 -46.5(7) . . . . ?
N2 N3 C43 C42 1.2(6) . . . . ?
C44 N3 C43 C42 178.4(5) . . . . ?
N1 C42 C43 N3 -0.7(6) . . . . ?
C41 C42 C43 N3 179.3(5) . . . . ?
N2 N3 C44 C45 -142.1(6) . . . . ?
C43 N3 C44 C45 40.9(9) . . . . ?
N3 C44 C45 C58 79.1(7) . . . . ?
N3 C44 C45 C46 -98.1(6) . . . . ?
C58 C45 C46 C47 -2.1(8) . . . . ?
C44 C45 C46 C47 175.2(5) . . . . ?
C45 C46 C47 C48 0.9(9) . . . . ?
C46 C47 C48 C57 0.7(8) . . . . ?
C46 C47 C48 C49 -178.5(5) . . . . ?
C47 C48 C49 C50 177.3(5) . . . . ?
C57 C48 C49 C50 -1.9(7) . . . . ?
C48 C49 C50 C51 2.8(8) . . . . ?
C49 C50 C51 C52 178.7(5) . . . . ?
C49 C50 C51 C56 -1.2(7) . . . . ?
C56 C51 C52 C53 1.7(8) . . . . ?
C50 C51 C52 C53 -178.2(5) . . . . ?
C51 C52 C53 C54 -0.8(9) . . . . ?
C52 C53 C54 C55 -1.2(9) . . . . ?
C53 C54 C55 C60 -176.9(5) . . . . ?
C53 C54 C55 C56 2.3(8) . . . . ?
C52 C51 C56 C55 -0.6(7) . . . . ?
C50 C51 C56 C55 179.3(4) . . . . ?
C52 C51 C56 C57 178.8(4) . . . . ?
C50 C51 C56 C57 -1.3(7) . . . . ?
C54 C55 C56 C51 -1.4(7) . . . . ?
C60 C55 C56 C51 177.9(4) . . . . ?
C54 C55 C56 C57 179.2(5) . . . . ?
C60 C55 C56 C57 -1.5(7) . . . . ?
C51 C56 C57 C58 -176.6(4) . . . . ?
C55 C56 C57 C58 2.8(7) . . . . ?
C51 C56 C57 C48 2.1(7) . . . . ?
C55 C56 C57 C48 -178.5(4) . . . . ?
C47 C48 C57 C56 -179.8(4) . . . . ?
C49 C48 C57 C56 -0.5(7) . . . . ?
C47 C48 C57 C58 -1.1(7) . . . . ?
C49 C48 C57 C58 178.2(4) . . . . ?
C46 C45 C58 C57 1.6(7) . . . . ?
C44 C45 C58 C57 -175.5(4) . . . . ?
C46 C45 C58 C59 -177.7(5) . . . . ?
C44 C45 C58 C59 5.2(8) . . . . ?
C56 C57 C58 C45 178.6(4) . . . . ?
C48 C57 C58 C45 -0.1(7) . . . . ?
C56 C57 C58 C59 -2.0(6) . . . . ?
C48 C57 C58 C59 179.3(4) . . . . ?
C45 C58 C59 C60 179.3(5) . . . . ?
C57 C58 C59 C60 0.0(7) . . . . ?
C58 C59 C60 C55 1.3(8) . . . . ?
C54 C55 C60 C59 178.7(5) . . . . ?
C56 C55 C60 C59 -0.6(8) . . . . ?

_refine_diff_density_max         1.338
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.075


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 723 203 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2129857'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H63 Cl2 N4 O4 S4'
_chemical_formula_weight         1103.28

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'
Cl Cl 0.3281 0.5435 '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'

_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                   13.6599(17)
_cell_length_b                   15.397(2)
_cell_length_c                   15.955(2)
_cell_angle_alpha                73.023(6)
_cell_angle_beta                 69.682(5)
_cell_angle_gamma                71.576(5)
_cell_volume                     2922.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      53.90

_exptl_crystal_description       lump
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1162
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.792
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30182
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.625
_diffrn_reflns_theta_max         52.997
_diffrn_reflns_theta_full        52.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10238
_reflns_number_gt                8395
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1408P)²+2.1275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10238
_refine_ls_number_parameters     682
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2336
_refine_ls_wR_factor_gt          0.2176
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.099
_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 0.2820(2) 0.5803(2) 0.4462(2) 0.0273(6) Uani 1 1 d . . . . .
C2 C 0.3845(2) 0.5331(2) 0.4042(2) 0.0300(6) Uani 1 1 d . . . . .
C3 C 0.3963(3) 0.4573(2) 0.3678(2) 0.0346(7) Uani 1 1 d . . . . .
H3 H 0.466776 0.423814 0.341142 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3086(3) 0.4284(2) 0.3689(2) 0.0353(7) Uani 1 1 d . . . . .
C5 C 0.2064(2) 0.4787(2) 0.4097(2) 0.0324(7) Uani 1 1 d . . . . .
H5 H 0.144853 0.461673 0.410867 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1928(2) 0.5530(2) 0.4486(2) 0.0285(6) Uani 1 1 d . . . . .
C7 C 0.3250(3) 0.3429(3) 0.3303(3) 0.0496(10) Uani 1 1 d . . . . .
C8 C 0.4124(6) 0.3447(6) 0.2393(6) 0.132(4) Uani 1 1 d . . . . .
H8A H 0.416174 0.293935 0.211993 0.198 Uiso 1 1 calc R U . . .
H8B H 0.481866 0.336406 0.249436 0.198 Uiso 1 1 calc R U . . .
H8C H 0.395398 0.404837 0.197974 0.198 Uiso 1 1 calc R U . . .
C9 C 0.3595(10) 0.2573(4) 0.3973(7) 0.158(5) Uani 1 1 d . . . . .
H9A H 0.296485 0.243834 0.447348 0.237 Uiso 1 1 calc R U . . .
H9B H 0.410481 0.267814 0.421678 0.237 Uiso 1 1 calc R U . . .
H9C H 0.394050 0.204176 0.366612 0.237 Uiso 1 1 calc R U . . .
C10 C 0.2261(5) 0.3391(5) 0.3128(6) 0.099(2) Uani 1 1 d . . . . .
H10A H 0.172249 0.325137 0.371097 0.148 Uiso 1 1 calc R U . . .
H10B H 0.244042 0.290050 0.278505 0.148 Uiso 1 1 calc R U . . .
H10C H 0.197078 0.399572 0.277260 0.148 Uiso 1 1 calc R U . . .
C11 C 0.0481(2) 0.7729(2) 0.3721(2) 0.0287(6) Uani 1 1 d . . . . .
C12 C 0.0144(2) 0.6898(2) 0.4143(2) 0.0303(6) Uani 1 1 d . . . . .
C13 C -0.0619(3) 0.6701(2) 0.3874(3) 0.0383(8) Uani 1 1 d . . . . .
H13 H -0.083292 0.613031 0.416176 0.046 Uiso 1 1 calc R U . . .
C14 C -0.1077(3) 0.7309(3) 0.3201(3) 0.0440(8) Uani 1 1 d . . . . .
C15 C -0.0756(3) 0.8144(3) 0.2818(3) 0.0402(8) Uani 1 1 d . . . . .
H15 H -0.107394 0.858773 0.237312 0.048 Uiso 1 1 calc R U . . .
C16 C 0.0014(2) 0.8355(2) 0.3062(2) 0.0324(7) Uani 1 1 d . . . . .
C17 C -0.1905(4) 0.7084(3) 0.2897(4) 0.0621(12) Uani 1 1 d . . . . .
C18 C -0.2011(7) 0.6113(6) 0.3253(6) 0.123(3) Uani 1 1 d . U . . .
H18A H -0.219840 0.597844 0.392154 0.184 Uiso 1 1 calc R U . . .
H18B H -0.132810 0.568615 0.301355 0.184 Uiso 1 1 calc R U . . .
H18C H -0.257783 0.602810 0.306229 0.184 Uiso 1 1 calc R U . . .
C19 C -0.2973(8) 0.7830(7) 0.3105(7) 0.137(3) Uani 1 1 d . U . . .
H19A H -0.281997 0.843673 0.301266 0.205 Uiso 1 1 calc R U . . .
H19B H -0.338946 0.765120 0.373895 0.205 Uiso 1 1 calc R U . . .
H19C H -0.338721 0.787516 0.269377 0.205 Uiso 1 1 calc R U . . .
C20 C -0.1688(12) 0.7351(9) 0.1882(7) 0.205(7) Uani 1 1 d . . . . .
H20A H -0.216640 0.713080 0.169801 0.308 Uiso 1 1 calc R U . . .
H20B H -0.093814 0.706393 0.159440 0.308 Uiso 1 1 calc R U . . .
H20C H -0.181614 0.803268 0.168908 0.308 Uiso 1 1 calc R U . . .
C21 C 0.1531(3) 0.9127(2) 0.1651(2) 0.0343(7) Uani 1 1 d . . . . .
C22 C 0.1451(3) 0.8995(2) 0.0853(2) 0.0394(8) Uani 1 1 d . . . . .
H22 H 0.075816 0.907543 0.079248 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2352(3) 0.8748(3) 0.0142(3) 0.0434(8) Uani 1 1 d . . . . .
C24 C 0.3351(3) 0.8659(3) 0.0256(2) 0.0421(8) Uani 1 1 d . . . . .
H24 H 0.398008 0.850102 -0.022310 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3463(3) 0.8791(2) 0.1042(2) 0.0359(7) Uani 1 1 d . . . . .
C26 C 0.2548(3) 0.9018(2) 0.1757(2) 0.0334(7) Uani 1 1 d . . . . .
C27 C 0.2261(4) 0.8605(3) -0.0737(3) 0.0564(10) Uani 1 1 d . . . . .
C28 C 0.1265(7) 0.8259(8) -0.0562(4) 0.124(3) Uani 1 1 d . . . . .
H28A H 0.132873 0.763601 -0.016423 0.186 Uiso 1 1 calc R U . . .
H28B H 0.119901 0.822581 -0.114392 0.186 Uiso 1 1 calc R U . . .
H28C H 0.062529 0.869229 -0.026609 0.186 Uiso 1 1 calc R U . . .
C29 C 0.2152(6) 0.9559(4) -0.1401(4) 0.0866(17) Uani 1 1 d . . . . .
H29A H 0.152298 1.000784 -0.111486 0.130 Uiso 1 1 calc R U . . .
H29B H 0.206561 0.949316 -0.196160 0.130 Uiso 1 1 calc R U . . .
H29C H 0.279994 0.978509 -0.154815 0.130 Uiso 1 1 calc R U . . .
C30 C 0.3269(6) 0.7945(5) -0.1191(5) 0.105(2) Uani 1 1 d . . . . .
H30A H 0.323216 0.792912 -0.178862 0.158 Uiso 1 1 calc R U . . .
H30B H 0.332487 0.731509 -0.080679 0.158 Uiso 1 1 calc R U . . .
H30C H 0.390166 0.816474 -0.127054 0.158 Uiso 1 1 calc R U . . .
C31 C 0.4931(2) 0.7131(2) 0.2465(2) 0.0329(7) Uani 1 1 d . . . . .
C32 C 0.5263(3) 0.7507(2) 0.1534(2) 0.0341(7) Uani 1 1 d . . . . .
C33 C 0.6032(3) 0.6954(3) 0.0947(2) 0.0419(8) Uani 1 1 d . . . . .
H33 H 0.624698 0.722243 0.031490 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6503(3) 0.6019(3) 0.1249(3) 0.0454(9) Uani 1 1 d . . . . .
C35 C 0.6147(3) 0.5650(2) 0.2182(2) 0.0381(7) Uani 1 1 d . . . . .
H35 H 0.643727 0.501127 0.241236 0.046 Uiso 1 1 calc R U . . .
C36 C 0.5378(2) 0.6193(2) 0.2781(2) 0.0325(7) Uani 1 1 d . . . . .
C37 C 0.7347(5) 0.5406(3) 0.0596(3) 0.0693(13) Uani 1 1 d . . . . .
C38 C 0.8138(10) 0.4710(9) 0.1025(6) 0.207(7) Uani 1 1 d . . . . .
H38A H 0.843952 0.501859 0.129978 0.310 Uiso 1 1 calc R U . . .
H38B H 0.871545 0.439766 0.056246 0.310 Uiso 1 1 calc R U . . .
H38C H 0.778852 0.424530 0.149930 0.310 Uiso 1 1 calc R U . . .
C39 C 0.2719(3) 0.6359(3) 0.5739(2) 0.0413(8) Uani 1 1 d . . . . .
H39A H 0.327588 0.577708 0.584398 0.050 Uiso 1 1 calc R U . . .
H39B H 0.201824 0.627007 0.617229 0.050 Uiso 1 1 calc R U . . .
C40 C 0.3451(3) 0.7833(3) 0.5245(3) 0.0486(9) Uani 1 1 d . . . . .
H40 H 0.370226 0.788838 0.460105 0.058 Uiso 1 1 calc R U . . .
C41 C 0.3866(5) 0.9263(4) 0.5420(5) 0.0830(17) Uani 1 1 d . . . . .
H41A H 0.461849 0.910366 0.544340 0.100 Uiso 1 1 calc R U . . .
H41B H 0.342702 0.969596 0.583822 0.100 Uiso 1 1 calc R U . . .
C42 C 0.3818(5) 0.9743(4) 0.4465(5) 0.0757(15) Uani 1 1 d . . . . .
C43 C 0.2844(4) 1.0216(3) 0.4261(4) 0.0569(11) Uani 1 1 d . . . . .
C44 C 0.1816(4) 1.0292(4) 0.4968(4) 0.0691(13) Uani 1 1 d . . . . .
H44 H 0.180122 1.002479 0.558826 0.083 Uiso 1 1 calc R U . . .
C45 C 0.0896(4) 1.0734(3) 0.4751(4) 0.0661(13) Uani 1 1 d . . . . .
H45 H 0.024078 1.077658 0.522803 0.079 Uiso 1 1 calc R U . . .
C46 C 0.0855(4) 1.1144(3) 0.3837(4) 0.0623(12) Uani 1 1 d . . . . .
C47 C -0.0086(4) 1.1599(4) 0.3595(4) 0.0738(15) Uani 1 1 d . . . . .
H47 H -0.074791 1.166604 0.406315 0.089 Uiso 1 1 calc R U . . .
C48 C -0.0100(5) 1.1959(4) 0.2697(5) 0.0836(16) Uani 1 1 d . . . . .
H48 H -0.076342 1.225243 0.255345 0.100 Uiso 1 1 calc R U . . .
C49 C 0.0850(6) 1.1890(4) 0.2016(5) 0.0855(17) Uani 1 1 d . . . . .
H49 H 0.084009 1.214242 0.139897 0.103 Uiso 1 1 calc R U . . .
C50 C 0.1819(5) 1.1459(3) 0.2211(3) 0.0657(13) Uani 1 1 d . . . . .
C51 C 0.2839(5) 1.1366(4) 0.1503(4) 0.0824(17) Uani 1 1 d . . . . .
H51 H 0.284546 1.161281 0.088165 0.099 Uiso 1 1 calc R U . . .
C52 C 0.3749(5) 1.0948(4) 0.1706(4) 0.0807(17) Uani 1 1 d . . . . .
H52 H 0.439566 1.090527 0.122077 0.097 Uiso 1 1 calc R U . . .
C53 C 0.3824(4) 1.0546(3) 0.2631(4) 0.0711(15) Uani 1 1 d . . . . .
C54 C 0.4758(5) 1.0078(4) 0.2864(6) 0.0875(19) Uani 1 1 d . . . . .
H54 H 0.542116 1.002393 0.239716 0.105 Uiso 1 1 calc R U . . .
C55 C 0.4762(4) 0.9685(4) 0.3755(6) 0.0836(18) Uani 1 1 d . . . . .
H55 H 0.542630 0.936489 0.388842 0.100 Uiso 1 1 calc R U . . .
C56 C 0.2815(4) 1.0624(3) 0.3355(3) 0.0573(11) Uani 1 1 d . . . . .
C57 C 0.1852(4) 1.1078(3) 0.3122(3) 0.0591(11) Uani 1 1 d . . . . .
C58 C 0.7865(12) 0.5926(6) -0.0239(6) 0.264(10) Uani 1 1 d . . . . .
H58A H 0.857214 0.554115 -0.050115 0.396 Uiso 1 1 calc R U . . .
H58B H 0.795529 0.648694 -0.013074 0.396 Uiso 1 1 calc R U . . .
H58C H 0.742842 0.610978 -0.066499 0.396 Uiso 1 1 calc R U . . .
C59 C 0.6801(10) 0.4794(12) 0.0460(12) 0.275(11) Uani 1 1 d . . . . .
H59A H 0.732829 0.435512 0.008615 0.412 Uiso 1 1 calc R U . . .
H59B H 0.625299 0.517513 0.014928 0.412 Uiso 1 1 calc R U . . .
H59C H 0.645815 0.444398 0.105374 0.412 Uiso 1 1 calc R U . . .
C60 C 0.2681(6) 0.6495(4) 0.1915(4) 0.0840(18) Uani 1 1 d . . . . .
H60A H 0.257444 0.718149 0.179836 0.101 Uiso 1 1 calc R U . . .
H60B H 0.273461 0.623773 0.254732 0.101 Uiso 1 1 calc R U . . .
Cl1 Cl 0.38436(15) 0.60556(14) 0.11915(16) 0.1101(6) Uani 1 1 d . . . . .
Cl2 Cl 0.15694(14) 0.62574(15) 0.18307(13) 0.1070(6) Uani 1 1 d . . . . .
N1 N 0.2993(3) 0.7159(3) 0.5870(3) 0.0566(9) Uani 1 1 d . . . . .
N2 N 0.2765(4) 0.7332(4) 0.6709(3) 0.0776(13) Uani 1 1 d . . . . .
N3 N 0.3072(5) 0.8100(4) 0.6616(3) 0.0871(15) Uani 1 1 d . . . . .
N4 N 0.3473(3) 0.8407(3) 0.5731(3) 0.0599(10) Uani 1 1 d . . . . .
O1 O 0.26645(16) 0.65780(15) 0.48124(15) 0.0304(5) Uani 1 1 d . . . . .
O2 O 0.12521(17) 0.79457(15) 0.39272(16) 0.0341(5) Uani 1 1 d . . . . .
H2 H 0.150473 0.749466 0.430040 0.051 Uiso 1 1 calc R U . . .
O3 O 0.26603(19) 0.91027(17) 0.25370(17) 0.0385(5) Uani 1 1 d . . . . .
H3A H 0.212093 0.899823 0.297243 0.058 Uiso 1 1 calc R U . . .
O4 O 0.4204(2) 0.76313(18) 0.30799(17) 0.0460(6) Uani 1 1 d . . . . .
H4 H 0.385346 0.811723 0.280763 0.069 Uiso 1 1 calc R U . . .
S1 S 0.06148(6) 0.61161(5) 0.50652(5) 0.0319(2) Uani 1 1 d . . . . .
S2 S 0.03627(6) 0.94524(5) 0.25444(6) 0.0366(2) Uani 1 1 d . . . . .
S3 S 0.47697(7) 0.87199(6) 0.11098(6) 0.0409(2) Uani 1 1 d . . . . .
S4 S 0.49943(6) 0.56946(6) 0.39742(5) 0.0340(2) 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
C1 O1 1.389(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.394(4) . ?
C2 C3 1.393(5) . ?
C2 S4 1.786(3) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(5) . ?
C4 C7 1.535(5) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 S1 1.788(3) . ?
C7 C9 1.494(8) . ?
C7 C10 1.492(7) . ?
C7 C8 1.527(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.361(4) . ?
C11 C16 1.389(5) . ?
C11 C12 1.400(4) . ?
C12 C13 1.396(4) . ?
C12 S1 1.777(3) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(5) . ?
C14 C17 1.537(5) . ?
C15 C16 1.391(5) . ?
C15 H15 0.9500 . ?
C16 S2 1.785(3) . ?
C17 C19 1.545(11) . ?
C17 C18 1.470(10) . ?
C17 C20 1.494(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.392(5) . ?
C21 C26 1.408(5) . ?
C21 S2 1.778(3) . ?
C22 C23 1.390(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(5) . ?
C23 C27 1.532(6) . ?
C24 C25 1.392(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(5) . ?
C25 S3 1.793(3) . ?
C26 O3 1.353(4) . ?
C27 C30 1.519(7) . ?
C27 C28 1.523(8) . ?
C27 C29 1.538(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O4 1.350(4) . ?
C31 C32 1.395(5) . ?
C31 C36 1.394(5) . ?
C32 C33 1.387(5) . ?
C32 S3 1.783(3) . ?
C33 C34 1.393(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(5) . ?
C34 C37 1.535(6) . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 S4 1.788(3) . ?
C37 C58 1.414(9) . ?
C37 C38 1.462(10) . ?
C37 C59 1.473(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O1 1.440(4) . ?
C39 N1 1.483(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N4 1.348(5) . ?
C40 N1 1.354(6) . ?
C40 H40 0.9500 . ?
C41 N4 1.467(7) . ?
C41 C42 1.501(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C55 1.388(9) . ?
C42 C43 1.398(7) . ?
C43 C56 1.407(7) . ?
C43 C44 1.460(7) . ?
C44 C45 1.337(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.423(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(7) . ?
C46 C57 1.438(6) . ?
C47 C48 1.381(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.370(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(8) . ?
C49 H49 0.9500 . ?
C50 C57 1.411(7) . ?
C50 C51 1.454(8) . ?
C51 C52 1.311(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.449(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(9) . ?
C53 C56 1.455(7) . ?
C54 C55 1.374(9) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.400(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 Cl1 1.678(7) . ?
C60 Cl2 1.726(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
N1 N2 1.351(5) . ?
N2 N3 1.328(7) . ?
N3 N4 1.325(6) . ?
O2 H2 0.8400 . ?
O3 H3A 0.8400 . ?
O4 H4 0.8400 . ?

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
O1 C1 C2 121.0(3) . . ?
O1 C1 C6 119.3(3) . . ?
C2 C1 C6 119.7(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 S4 120.7(2) . . ?
C1 C2 S4 120.2(2) . . ?
C2 C3 C4 122.6(3) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C7 122.0(3) . . ?
C3 C4 C7 121.0(3) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 S1 120.6(2) . . ?
C1 C6 S1 119.2(2) . . ?
C9 C7 C10 110.0(6) . . ?
C9 C7 C8 109.1(7) . . ?
C10 C7 C8 106.7(5) . . ?
C9 C7 C4 107.9(4) . . ?
C10 C7 C4 112.9(3) . . ?
C8 C7 C4 110.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C16 118.9(3) . . ?
O2 C11 C12 122.7(3) . . ?
C16 C11 C12 118.5(3) . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 S1 120.9(2) . . ?
C13 C12 S1 119.2(2) . . ?
C14 C13 C12 122.5(3) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 116.4(3) . . ?
C13 C14 C17 122.3(3) . . ?
C15 C14 C17 121.2(3) . . ?
C14 C15 C16 122.4(3) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C15 120.3(3) . . ?
C11 C16 S2 120.4(2) . . ?
C15 C16 S2 119.3(3) . . ?
C19 C17 C18 114.4(6) . . ?
C19 C17 C20 95.7(8) . . ?
C18 C17 C20 112.0(7) . . ?
C19 C17 C14 108.7(5) . . ?
C18 C17 C14 113.8(5) . . ?
C20 C17 C14 110.9(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 120.1(3) . . ?
C22 C21 S2 121.0(3) . . ?
C26 C21 S2 118.8(3) . . ?
C21 C22 C23 122.1(3) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 116.7(3) . . ?
C22 C23 C27 122.0(4) . . ?
C24 C23 C27 121.3(4) . . ?
C25 C24 C23 122.8(3) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 S3 119.9(3) . . ?
C26 C25 S3 120.5(3) . . ?
O3 C26 C25 119.5(3) . . ?
O3 C26 C21 121.8(3) . . ?
C25 C26 C21 118.7(3) . . ?
C30 C27 C28 110.9(6) . . ?
C30 C27 C23 111.0(4) . . ?
C28 C27 C23 111.7(4) . . ?
C30 C27 C29 107.6(5) . . ?
C28 C27 C29 107.7(5) . . ?
C23 C27 C29 107.7(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C32 123.3(3) . . ?
O4 C31 C36 118.2(3) . . ?
C32 C31 C36 118.5(3) . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 S3 119.9(3) . . ?
C31 C32 S3 120.0(3) . . ?
C32 C33 C34 122.6(3) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C33 116.6(3) . . ?
C35 C34 C37 120.9(4) . . ?
C33 C34 C37 122.5(4) . . ?
C34 C35 C36 121.6(3) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 S4 119.6(3) . . ?
C31 C36 S4 119.7(3) . . ?
C58 C37 C38 110.6(9) . . ?
C58 C37 C59 112.1(11) . . ?
C38 C37 C59 100.5(11) . . ?
C58 C37 C34 113.5(5) . . ?
C38 C37 C34 112.4(5) . . ?
C59 C37 C34 107.1(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 N1 106.9(3) . . ?
O1 C39 H39A 110.3 . . ?
N1 C39 H39A 110.3 . . ?
O1 C39 H39B 110.3 . . ?
N1 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
N4 C40 N1 105.3(4) . . ?
N4 C40 H40 127.3 . . ?
N1 C40 H40 127.3 . . ?
N4 C41 C42 112.0(4) . . ?
N4 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
N4 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C55 C42 C43 118.7(6) . . ?
C55 C42 C41 119.2(6) . . ?
C43 C42 C41 122.1(5) . . ?
C42 C43 C56 121.0(5) . . ?
C42 C43 C44 121.9(5) . . ?
C56 C43 C44 117.1(4) . . ?
C45 C44 C43 120.6(5) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 122.8(5) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C47 C46 C45 123.9(5) . . ?
C47 C46 C57 118.0(5) . . ?
C45 C46 C57 118.1(5) . . ?
C48 C47 C46 122.4(5) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C49 C48 C47 119.5(6) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C50 C49 C48 121.1(6) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C57 120.5(5) . . ?
C49 C50 C51 122.3(6) . . ?
C57 C50 C51 117.2(5) . . ?
C52 C51 C50 121.1(6) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 123.6(5) . . ?
C51 C52 H52 118.2 . . ?
C53 C52 H52 118.2 . . ?
C54 C53 C56 118.4(6) . . ?
C54 C53 C52 125.1(6) . . ?
C56 C53 C52 116.5(5) . . ?
C53 C54 C55 121.8(6) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C42 121.6(6) . . ?
C54 C55 H55 119.2 . . ?
C42 C55 H55 119.2 . . ?
C57 C56 C43 122.5(4) . . ?
C57 C56 C53 118.9(5) . . ?
C43 C56 C53 118.5(5) . . ?
C56 C57 C46 118.9(5) . . ?
C56 C57 C50 122.6(5) . . ?
C46 C57 C50 118.5(5) . . ?
C37 C58 H58A 109.5 . . ?
C37 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C37 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C37 C59 H59A 109.5 . . ?
C37 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C37 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Cl1 C60 Cl2 114.1(3) . . ?
Cl1 C60 H60A 108.7 . . ?
Cl2 C60 H60A 108.7 . . ?
Cl1 C60 H60B 108.7 . . ?
Cl2 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
N2 N1 C40 108.4(4) . . ?
N2 N1 C39 121.6(4) . . ?
C40 N1 C39 130.0(3) . . ?
N3 N2 N1 108.4(4) . . ?
N4 N3 N2 107.2(4) . . ?
N3 N4 C40 110.6(4) . . ?
N3 N4 C41 119.4(4) . . ?
C40 N4 C41 129.9(4) . . ?
C1 O1 C39 114.3(2) . . ?
C11 O2 H2 109.5 . . ?
C26 O3 H3A 109.5 . . ?
C31 O4 H4 109.5 . . ?
C12 S1 C6 102.02(14) . . ?
C21 S2 C16 100.75(15) . . ?
C32 S3 C25 103.90(15) . . ?
C36 S4 C2 99.72(14) . . ?

_refine_diff_density_max         1.399
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.140

