# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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. 
# 
#######################################################################

data_tan2eb220103_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2f6774
_database_code_depnum_ccdc_archive 'CCDC 2240315'
loop_
_audit_author_name
_audit_author_address
'Pu Tan'
;Southern university of science and technology
China
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.045(C88 H8 Cl6 N8 O2 S7), 0.091(C H Cl3)'
_chemical_formula_sum            'C4.09 H0.45 Cl0.55 N0.36 O0.09 S0.32'
_chemical_formula_weight         85.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.9866(9)
_cell_length_b                   17.6047(8)
_cell_length_c                   27.5785(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.332(2)
_cell_angle_gamma                90
_cell_volume                     9263.1(7)
_cell_formula_units_Z            88
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      46.76
_cell_measurement_theta_min      3.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.171
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_correction_T_min  0.5144
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1370 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.6866.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3752
_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  0.0597
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32045
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        46.788
_diffrn_reflns_theta_max         46.788
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3540
_reflns_number_total             4095
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         4095
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1190
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.4000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3871
_refine_ls_wR_factor_ref         0.4104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C01D(H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C011(H011), C012(H012), C015(H015)
;
_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
S001 S 0.22196(12) 0.71464(12) 0.39576(9) 0.0530(10) Uani 1 1 d . . . . .
S002 S 0.18176(12) 0.95018(13) 0.38370(10) 0.0571(10) Uani 1 1 d . . . . .
Cl03 Cl 0.45353(12) 0.83991(14) 0.46986(10) 0.0684(10) Uani 1 1 d . . . . .
Cl04 Cl 0.40110(13) 0.29498(13) 0.47103(10) 0.0672(10) Uani 1 1 d . . . . .
Cl05 Cl 0.50533(14) 0.33694(14) 0.57754(10) 0.0744(11) Uani 1 1 d . . . . .
S006 S 0.29416(14) 0.96794(16) 0.50189(12) 0.0744(11) Uani 1 1 d . . . . .
S007 S 0.000000 1.1212(2) 0.250000 0.110(2) Uani 1 2 d S T P . .
Cl00 Cl 0.7124(3) 0.4703(4) 0.77749(17) 0.183(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6211(3) 0.4324(3) 0.67917(19) 0.174(2) Uani 1 1 d . . . . .
O00A O 0.2949(4) 0.5879(4) 0.4135(3) 0.0672(19) Uani 1 1 d . . . . .
N00B N 0.0730(4) 0.7944(4) 0.2972(3) 0.0430(19) Uani 1 1 d . . . . .
Cl2 Cl 0.7383(4) 0.5260(6) 0.6867(2) 0.246(4) Uani 1 1 d . . . . .
N00D N 0.4514(4) 0.8019(6) 0.5959(3) 0.067(2) Uani 1 1 d . . . . .
C00E C 0.1825(5) 0.8018(5) 0.3753(4) 0.051(3) Uani 1 1 d . . . . .
N00F N 0.5612(5) 0.6022(5) 0.6452(4) 0.068(2) Uani 1 1 d . . . . .
C00G C 0.2196(5) 0.8608(5) 0.4034(3) 0.051(3) Uani 1 1 d . . . . .
C00H C 0.0316(5) 0.8527(5) 0.2713(3) 0.048(3) Uani 1 1 d . . . . .
C00I C 0.4171(4) 0.6193(5) 0.5352(3) 0.043(2) Uani 1 1 d . . . . .
C00J C 0.4532(5) 0.7394(8) 0.5851(3) 0.054(3) Uani 1 1 d . . . . .
C00K C 0.2880(4) 0.7600(5) 0.4455(3) 0.044(2) Uani 1 1 d . . . . .
C00L C 0.4230(5) 0.5384(5) 0.5266(3) 0.049(3) Uani 1 1 d . . . . .
C00M C 0.1253(5) 0.8275(5) 0.3358(3) 0.044(2) Uani 1 1 d . . . . .
N00N N 0.0490(4) 1.0650(4) 0.2910(4) 0.078(3) Uani 1 1 d . . . . .
C1 C 0.0591(4) 0.9233(5) 0.2944(3) 0.045(2) Uani 1 1 d . . . . .
C00P C 0.2795(5) 0.8378(5) 0.4429(4) 0.049(2) Uani 1 1 d . . . . .
C00Q C 0.4634(5) 0.4809(6) 0.5576(4) 0.056(3) Uani 1 1 d . . . . .
H00Q H 0.494395 0.492792 0.590140 0.067 Uiso 1 1 calc R U . . .
C00R C 0.3786(4) 0.5176(6) 0.4803(3) 0.049(3) Uani 1 1 d . . . . .
C00S C 0.3612(5) 0.6499(6) 0.4915(3) 0.053(3) Uani 1 1 d . . . . .
C00T C 0.4582(5) 0.6596(6) 0.5758(4) 0.055(3) Uani 1 1 d . . . . .
C00U C 0.1167(5) 0.9044(5) 0.3350(3) 0.049(2) Uani 1 1 d . . . . .
C00V C 0.0274(5) 0.9934(6) 0.2733(4) 0.059(3) Uani 1 1 d . . . . .
C00W C 0.5156(5) 0.6244(6) 0.6144(4) 0.054(3) Uani 1 1 d . . . . .
C00X C 0.3989(5) 0.8984(5) 0.4900(3) 0.056(3) Uani 1 1 d . . . . .
C00Y C 0.4571(5) 0.4095(7) 0.5403(4) 0.064(3) Uani 1 1 d . . . . .
C00Z C 0.3399(5) 0.5845(5) 0.4559(4) 0.054(3) Uani 1 1 d . . . . .
C010 C 0.4097(5) 0.3892(6) 0.4917(4) 0.060(3) Uani 1 1 d . . . . .
C011 C 0.3704(5) 0.4452(6) 0.4622(4) 0.053(3) Uani 1 1 d . . . . .
H011 H 0.338360 0.433905 0.429886 0.063 Uiso 1 1 calc R U . . .
C012 C 0.3399(4) 0.7241(5) 0.4835(3) 0.047(2) Uani 1 1 d . . . . .
H012 H 0.365948 0.757759 0.509199 0.056 Uiso 1 1 calc R U . . .
C013 C 0.3274(5) 0.8922(5) 0.4767(4) 0.051(2) Uani 1 1 d . . . . .
C014 C 0.0834(6) 0.7193(5) 0.2774(4) 0.070(3) Uani 1 1 d . . . . .
C015 C 0.4270(5) 0.9603(6) 0.5220(4) 0.065(3) Uani 1 1 d . . . . .
H015 H 0.475761 0.969433 0.536214 0.077 Uiso 1 1 calc R U . . .
C016 C 0.3760(7) 1.0056(6) 0.5304(4) 0.085(4) Uani 1 1 d . . . . .
C017 C 0.1032(9) 0.7297(8) 0.2278(6) 0.115(5) Uani 1 1 d . . . . .
C018 C 0.3849(8) 1.0768(8) 0.5621(8) 0.127(6) Uani 1 1 d . . . . .
C019 C 0.1629(6) 0.7773(8) 0.2298(5) 0.090(4) Uani 1 1 d . . . . .
C01A C 0.2339(7) 0.7428(10) 0.2644(6) 0.117(5) Uani 1 1 d . . . . .
C01B C 0.1093(10) 0.6443(11) 0.2098(9) 0.157(8) Uani 1 1 d . . . . .
C01C C 0.3528(12) 1.0727(9) 0.6044(6) 0.154(7) Uani 1 1 d . . . . .
C01D C 0.6784(9) 0.4965(11) 0.7171(5) 0.128(6) Uani 1 1 d . . . . .
H01D H 0.649465 0.542468 0.718113 0.153 Uiso 1 1 calc R U . . .
C01E C 0.2921(12) 0.8114(15) 0.2858(13) 0.228(15) Uani 1 1 d . . . . .
C01F C 0.1231(12) 0.6475(15) 0.1619(8) 0.223(14) Uani 1 1 d . . . . .
C01G C 0.3873(15) 1.0071(14) 0.6421(10) 0.182(8) Uiso 1 1 d . . . . .
C6 C 0.3662(9) 0.7733(15) 0.3179(9) 0.190(11) Uani 1 1 d . . . . .
C3 C 0.0921(18) 0.537(2) 0.1519(14) 0.232(13) Uiso 1 1 d . . . . .
C4 C 0.453(3) 1.026(3) 0.678(2) 0.33(2) Uiso 1 1 d . . . . .
C5 C 0.3669(13) 1.1513(14) 0.6318(10) 0.180(8) Uiso 1 1 d . . . . .
C9 C 0.3121(15) 1.2029(16) 0.5950(11) 0.199(10) Uiso 1 1 d . . . . .
C7 C 0.4258(18) 0.8127(17) 0.3241(12) 0.213(11) Uiso 1 1 d . . . . .
C2 C 0.1217(18) 0.567(2) 0.1246(15) 0.249(14) Uiso 1 1 d . . . . .
C8 C 0.441(3) 0.842(3) 0.276(2) 0.32(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00E 1.741(10) . ?
S001 C00K 1.784(8) . ?
S002 C00G 1.761(10) . ?
S002 C00U 1.761(9) . ?
Cl03 C00X 1.710(11) . ?
Cl04 C010 1.745(11) . ?
Cl05 C00Y 1.740(11) . ?
S006 C013 1.726(10) . ?
S006 C016 1.723(12) . ?
S007 N00N 1.600(9) . ?
S007 N00N 1.600(9) 2 ?
Cl00 C01D 1.667(16) . ?
Cl1 C01D 1.722(18) . ?
O00A C00Z 1.246(11) . ?
N00B C00H 1.376(11) . ?
N00B C00M 1.380(11) . ?
N00B C014 1.467(12) . ?
Cl2 C01D 1.731(19) . ?
N00D C00J 1.143(13) . ?
C00E C00G 1.373(13) . ?
C00E C00M 1.398(13) . ?
N00F C00W 1.116(11) . ?
C00G C00P 1.417(13) . ?
C00H C00H 1.448(19) 2 ?
C00H C1 1.430(12) . ?
C00I C00L 1.454(13) . ?
C00I C00S 1.479(13) . ?
C00I C00T 1.373(13) . ?
C00J C00T 1.436(18) . ?
C00K C00P 1.380(13) . ?
C00K C012 1.387(12) . ?
C00L C00Q 1.412(13) . ?
C00L C00R 1.371(13) . ?
C00M C00U 1.365(12) . ?
N00N C00V 1.374(13) . ?
C1 C00U 1.386(12) . ?
C1 C00V 1.430(13) . ?
C00P C013 1.473(13) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Y 1.338(14) . ?
C00R C00Z 1.460(14) . ?
C00R C011 1.361(13) . ?
C00S C00Z 1.491(14) . ?
C00S C012 1.371(13) . ?
C00T C00W 1.451(16) . ?
C00V C00V 1.42(2) 2 ?
C00X C013 1.370(13) . ?
C00X C015 1.409(15) . ?
C00Y C010 1.437(15) . ?
C010 C011 1.368(14) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C014 C017 1.54(2) . ?
C015 H015 0.9500 . ?
C015 C016 1.366(16) . ?
C016 C018 1.508(19) . ?
C017 C019 1.45(2) . ?
C017 C01B 1.60(2) . ?
C018 C01C 1.49(2) . ?
C019 C01A 1.576(19) . ?
C01A C01E 1.66(3) . ?
C01B C01F 1.43(3) . ?
C01C C01G 1.57(3) . ?
C01C C5 1.56(3) . ?
C01D H01D 1.0000 . ?
C01E C6 1.63(3) . ?
C01F C3 2.03(5) . ?
C01F C2 1.75(4) . ?
C01G C4 1.43(5) . ?
C6 C7 1.34(3) . ?
C3 C2 1.21(4) . ?
C5 C9 1.55(3) . ?
C7 C8 1.52(5) . ?

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
C00E S001 C00K 90.9(4) . . ?
C00G S002 C00U 88.7(4) . . ?
C016 S006 C013 93.1(5) . . ?
N00N S007 N00N 103.6(6) . 2 ?
C00H N00B C00M 106.5(6) . . ?
C00H N00B C014 127.5(7) . . ?
C00M N00B C014 120.6(7) . . ?
C00G C00E S001 111.5(8) . . ?
C00G C00E C00M 111.9(8) . . ?
C00M C00E S001 136.4(7) . . ?
C00E C00G S002 113.1(7) . . ?
C00E C00G C00P 114.1(8) . . ?
C00P C00G S002 132.8(7) . . ?
N00B C00H C00H 131.7(5) . 2 ?
N00B C00H C1 109.1(7) . . ?
C1 C00H C00H 119.2(5) . 2 ?
C00L C00I C00S 107.6(7) . . ?
C00T C00I C00L 125.5(8) . . ?
C00T C00I C00S 126.8(8) . . ?
N00D C00J C00T 175.5(10) . . ?
C00P C00K S001 110.6(6) . . ?
C00P C00K C012 123.0(8) . . ?
C012 C00K S001 126.4(7) . . ?
C00Q C00L C00I 131.5(9) . . ?
C00R C00L C00I 110.6(8) . . ?
C00R C00L C00Q 117.8(9) . . ?
N00B C00M C00E 136.1(8) . . ?
C00U C00M N00B 110.1(7) . . ?
C00U C00M C00E 113.8(8) . . ?
C00V N00N S007 104.7(7) . . ?
C00U C1 C00H 105.5(7) . . ?
C00U C1 C00V 134.2(8) . . ?
C00V C1 C00H 120.3(8) . . ?
C00G C00P C013 122.8(8) . . ?
C00K C00P C00G 112.8(8) . . ?
C00K C00P C013 124.4(8) . . ?
C00L C00Q H00Q 120.6 . . ?
C00Y C00Q C00L 118.8(9) . . ?
C00Y C00Q H00Q 120.6 . . ?
C00L C00R C00Z 108.7(9) . . ?
C011 C00R C00L 124.5(9) . . ?
C011 C00R C00Z 126.7(9) . . ?
C00I C00S C00Z 104.7(8) . . ?
C012 C00S C00I 126.9(8) . . ?
C012 C00S C00Z 128.0(9) . . ?
C00I C00T C00J 126.5(9) . . ?
C00I C00T C00W 121.9(9) . . ?
C00J C00T C00W 111.6(8) . . ?
C00M C00U S002 112.4(7) . . ?
C00M C00U C1 108.8(8) . . ?
C1 C00U S002 138.8(7) . . ?
N00N C00V C1 126.3(9) . . ?
N00N C00V C00V 113.5(5) . 2 ?
C00V C00V C1 119.9(5) 2 . ?
N00F C00W C00T 175.3(11) . . ?
C013 C00X Cl03 125.5(7) . . ?
C013 C00X C015 114.8(9) . . ?
C015 C00X Cl03 119.7(8) . . ?
C00Q C00Y Cl05 120.2(8) . . ?
C00Q C00Y C010 122.2(9) . . ?
C010 C00Y Cl05 117.6(9) . . ?
O00A C00Z C00R 127.3(9) . . ?
O00A C00Z C00S 124.5(9) . . ?
C00R C00Z C00S 108.2(9) . . ?
C00Y C010 Cl04 121.0(8) . . ?
C011 C010 Cl04 120.5(8) . . ?
C011 C010 C00Y 118.5(10) . . ?
C00R C011 C010 118.2(9) . . ?
C00R C011 H011 120.9 . . ?
C010 C011 H011 120.9 . . ?
C00K C012 H012 113.6 . . ?
C00S C012 C00K 132.9(8) . . ?
C00S C012 H012 113.6 . . ?
C00P C013 S006 120.1(7) . . ?
C00X C013 S006 109.0(7) . . ?
C00X C013 C00P 130.6(8) . . ?
N00B C014 C017 109.0(8) . . ?
C00X C015 H015 123.8 . . ?
C016 C015 C00X 112.3(9) . . ?
C016 C015 H015 123.8 . . ?
C015 C016 S006 110.6(8) . . ?
C015 C016 C018 128.2(12) . . ?
C018 C016 S006 121.1(11) . . ?
C014 C017 C01B 103.2(14) . . ?
C019 C017 C014 117.4(11) . . ?
C019 C017 C01B 114.8(15) . . ?
C01C C018 C016 114.1(12) . . ?
C017 C019 C01A 112.5(12) . . ?
C019 C01A C01E 110.1(14) . . ?
C01F C01B C017 108(2) . . ?
C018 C01C C01G 110.4(17) . . ?
C018 C01C C5 106.1(16) . . ?
C5 C01C C01G 110.5(17) . . ?
Cl00 C01D Cl1 115.1(12) . . ?
Cl00 C01D Cl2 115.6(10) . . ?
Cl00 C01D H01D 105.2 . . ?
Cl1 C01D Cl2 109.5(8) . . ?
Cl1 C01D H01D 105.2 . . ?
Cl2 C01D H01D 105.2 . . ?
C6 C01E C01A 108.8(17) . . ?
C01B C01F C3 87(2) . . ?
C01B C01F C2 123(3) . . ?
C2 C01F C3 36.2(13) . . ?
C4 C01G C01C 115(3) . . ?
C7 C6 C01E 119(2) . . ?
C2 C3 C01F 59(3) . . ?
C9 C5 C01C 102(2) . . ?
C6 C7 C8 117(3) . . ?
C3 C2 C01F 85(3) . . ?

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
S001 C00E C00G S002 179.7(5) . . . . ?
S001 C00E C00G C00P -1.7(10) . . . . ?
S001 C00E C00M N00B 4.0(17) . . . . ?
S001 C00E C00M C00U -178.0(7) . . . . ?
S001 C00K C00P C00G 2.7(9) . . . . ?
S001 C00K C00P C013 -176.6(7) . . . . ?
S001 C00K C012 C00S 8.4(14) . . . . ?
S002 C00G C00P C00K 177.6(7) . . . . ?
S002 C00G C00P C013 -3.1(14) . . . . ?
Cl03 C00X C013 S006 -175.2(6) . . . . ?
Cl03 C00X C013 C00P -0.9(15) . . . . ?
Cl03 C00X C015 C016 173.8(8) . . . . ?
Cl04 C010 C011 C00R 179.3(7) . . . . ?
Cl05 C00Y C010 Cl04 0.0(11) . . . . ?
Cl05 C00Y C010 C011 178.9(7) . . . . ?
S006 C016 C018 C01C 55(2) . . . . ?
S007 N00N C00V C1 174.3(8) . . . . ?
S007 N00N C00V C00V 0.8(13) . . . 2 ?
N00B C00H C1 C00U -1.2(9) . . . . ?
N00B C00H C1 C00V 177.2(8) . . . . ?
N00B C00M C00U S002 179.7(6) . . . . ?
N00B C00M C00U C1 -1.8(10) . . . . ?
N00B C014 C017 C019 55.1(14) . . . . ?
N00B C014 C017 C01B -177.6(10) . . . . ?
C00E S001 C00K C00P -3.0(7) . . . . ?
C00E S001 C00K C012 174.6(8) . . . . ?
C00E C00G C00P C00K -0.7(11) . . . . ?
C00E C00G C00P C013 178.5(8) . . . . ?
C00E C00M C00U S002 1.2(10) . . . . ?
C00E C00M C00U C1 179.7(7) . . . . ?
C00G S002 C00U C00M 0.5(7) . . . . ?
C00G S002 C00U C1 -177.3(10) . . . . ?
C00G C00E C00M N00B 179.1(9) . . . . ?
C00G C00E C00M C00U -2.9(11) . . . . ?
C00G C00P C013 S006 44.3(11) . . . . ?
C00G C00P C013 C00X -129.5(11) . . . . ?
C00H N00B C00M C00E 179.0(10) . . . . ?
C00H N00B C00M C00U 1.0(9) . . . . ?
C00H N00B C014 C017 51.1(13) . . . . ?
C00H C00H C1 C00U 177.1(9) 2 . . . ?
C00H C00H C1 C00V -4.5(14) 2 . . . ?
C00H C1 C00U S002 179.7(8) . . . . ?
C00H C1 C00U C00M 1.8(9) . . . . ?
C00H C1 C00V N00N -178.9(9) . . . . ?
C00H C1 C00V C00V -5.8(15) . . . 2 ?
C00I C00L C00Q C00Y 178.2(9) . . . . ?
C00I C00L C00R C00Z -0.8(10) . . . . ?
C00I C00L C00R C011 -177.6(8) . . . . ?
C00I C00S C00Z O00A -177.8(8) . . . . ?
C00I C00S C00Z C00R 4.2(9) . . . . ?
C00I C00S C012 C00K -178.4(9) . . . . ?
C00K S001 C00E C00G 2.6(7) . . . . ?
C00K S001 C00E C00M 177.8(9) . . . . ?
C00K C00P C013 S006 -136.6(8) . . . . ?
C00K C00P C013 C00X 49.7(14) . . . . ?
C00L C00I C00S C00Z -4.6(9) . . . . ?
C00L C00I C00S C012 -177.9(8) . . . . ?
C00L C00I C00T C00J -179.9(8) . . . . ?
C00L C00I C00T C00W 2.7(14) . . . . ?
C00L C00Q C00Y Cl05 -179.4(6) . . . . ?
C00L C00Q C00Y C010 -1.3(14) . . . . ?
C00L C00R C00Z O00A 179.9(8) . . . . ?
C00L C00R C00Z C00S -2.2(10) . . . . ?
C00L C00R C011 C010 -0.9(13) . . . . ?
C00M N00B C00H C00H -177.9(11) . . . 2 ?
C00M N00B C00H C1 0.1(9) . . . . ?
C00M N00B C014 C017 -99.4(10) . . . . ?
C00M C00E C00G S002 3.3(10) . . . . ?
C00M C00E C00G C00P -178.0(7) . . . . ?
N00N S007 N00N C00V -0.3(5) 2 . . . ?
C00P C00K C012 C00S -174.3(9) . . . . ?
C00Q C00L C00R C00Z 177.2(7) . . . . ?
C00Q C00L C00R C011 0.3(13) . . . . ?
C00Q C00Y C010 Cl04 -178.2(8) . . . . ?
C00Q C00Y C010 C011 0.7(14) . . . . ?
C00R C00L C00Q C00Y 0.8(12) . . . . ?
C00S C00I C00L C00Q -174.1(8) . . . . ?
C00S C00I C00L C00R 3.5(10) . . . . ?
C00S C00I C00T C00J 2.7(15) . . . . ?
C00S C00I C00T C00W -174.8(8) . . . . ?
C00T C00I C00L C00Q 8.0(15) . . . . ?
C00T C00I C00L C00R -174.4(8) . . . . ?
C00T C00I C00S C00Z 173.2(8) . . . . ?
C00T C00I C00S C012 -0.1(14) . . . . ?
C00U S002 C00G C00E -2.2(7) . . . . ?
C00U S002 C00G C00P 179.5(9) . . . . ?
C00U C1 C00V N00N -1.1(17) . . . . ?
C00U C1 C00V C00V 172.0(10) . . . 2 ?
C00V C1 C00U S002 1.6(17) . . . . ?
C00V C1 C00U C00M -176.2(9) . . . . ?
C00X C015 C016 S006 3.8(12) . . . . ?
C00X C015 C016 C018 -179.7(14) . . . . ?
C00Y C010 C011 C00R 0.3(13) . . . . ?
C00Z C00R C011 C010 -177.2(8) . . . . ?
C00Z C00S C012 C00K 9.9(16) . . . . ?
C011 C00R C00Z O00A -3.3(15) . . . . ?
C011 C00R C00Z C00S 174.5(8) . . . . ?
C012 C00K C00P C00G -175.0(8) . . . . ?
C012 C00K C00P C013 5.8(13) . . . . ?
C012 C00S C00Z O00A -4.6(14) . . . . ?
C012 C00S C00Z C00R 177.4(9) . . . . ?
C013 S006 C016 C015 -1.7(9) . . . . ?
C013 S006 C016 C018 -178.5(13) . . . . ?
C013 C00X C015 C016 -4.7(13) . . . . ?
C014 N00B C00H C00H 28.4(17) . . . 2 ?
C014 N00B C00H C1 -153.6(9) . . . . ?
C014 N00B C00M C00E -25.1(15) . . . . ?
C014 N00B C00M C00U 156.9(8) . . . . ?
C014 C017 C019 C01A 65.8(15) . . . . ?
C014 C017 C01B C01F 176.2(13) . . . . ?
C015 C00X C013 S006 3.2(10) . . . . ?
C015 C00X C013 C00P 177.5(10) . . . . ?
C015 C016 C018 C01C -120.8(16) . . . . ?
C016 S006 C013 C00P -175.8(8) . . . . ?
C016 S006 C013 C00X -0.9(8) . . . . ?
C016 C018 C01C C01G 61(2) . . . . ?
C016 C018 C01C C5 -179.4(16) . . . . ?
C017 C019 C01A C01E -155.2(16) . . . . ?
C017 C01B C01F C3 -162.2(15) . . . . ?
C017 C01B C01F C2 -171.0(18) . . . . ?
C018 C01C C01G C4 81(3) . . . . ?
C018 C01C C5 C9 77(2) . . . . ?
C019 C017 C01B C01F -54.8(18) . . . . ?
C019 C01A C01E C6 -176.0(18) . . . . ?
C01A C01E C6 C7 158(3) . . . . ?
C01B C017 C019 C01A -55.7(18) . . . . ?
C01B C01F C2 C3 15(3) . . . . ?
C01E C6 C7 C8 -55(4) . . . . ?
C01G C01C C5 C9 -164(2) . . . . ?
C5 C01C C01G C4 -36(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.500 167.6 27.9 ?
2 0.250 0.750 1.000 167.6 27.9 ?
3 0.750 0.250 1.000 167.6 27.9 ?
4 0.750 0.750 0.500 167.6 27.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2f6785
_database_code_depnum_ccdc_archive 'CCDC 2240316'
loop_
_audit_author_name
_audit_author_address
'Pu Tan'
;Southern university of science and technology
China
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.045(C87 H6 Cl6 N8 O2 S7), 0.045(C H Cl3)'
_chemical_formula_sum            'C H Cl N O S'
_chemical_formula_weight         110.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   15.4927(19)
_cell_length_b                   17.642(2)
_cell_length_c                   20.081(3)
_cell_angle_alpha                68.208(5)
_cell_angle_beta                 68.247(5)
_cell_angle_gamma                72.397(5)
_cell_volume                     4646.3(10)
_cell_formula_units_Z            44
_cell_measurement_reflns_used    9575
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      50.40
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.153
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.2006
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1613 before and 0.1203 after correction.
The Ratio of minimum to maximum transmission is 0.2675.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2420
_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  0.1048
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48933
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        51.000
_diffrn_reflns_theta_max         51.000
_diffrn_reflns_theta_min         2.477
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6631
_reflns_number_total             9649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.574
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         9649
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.2525
_refine_ls_R_factor_gt           0.2029
_refine_ls_restrained_S_all      1.278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+140.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4102
_refine_ls_wR_factor_ref         0.4353
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N00T-C01R
 1.45 with sigma of 0.02
 C4-C02N
 1.6 with sigma of 0.02
 C01Y-C01K = C02A-C01Y
 1.5 with sigma of 0.02
 C02E-C028 = C028-C021 = C021-C01C = C01M-C01C = C02D-C01M = C02E-C02D
 1.45 with sigma of 0.02
 C02Y-C02K = C030-C02Y = C02S-C02K = C49-C030
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C026) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C02U) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00L) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01Y) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01V) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C014) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01Y) \\sim Ueq, Uanis(C02A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C029) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01Z) \\sim Ueq, Uanis(C01N) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C023) \\sim Ueq, Uanis(C02C) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C028) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01G) \\sim Ueq, Uanis(C01O) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C021) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02E) \\sim Ueq, Uanis(C028) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Aromatic/amide H refined with riding coordinates:
 C01V(H01V), C02B(H02B), C02D(H02D), C018(H018), C020(H020), C021(H021)
;
_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
Cl04 Cl 1.2043(4) 0.2378(4) 0.2760(4) 0.0745(18) Uani 1 1 d . . . . .
Cl05 Cl -0.0523(4) 0.3949(4) 0.2925(4) 0.0756(18) Uani 1 1 d . . . . .
Cl0A Cl 1.1675(8) -0.0699(5) 0.7713(5) 0.135(4) Uani 1 1 d . . . . .
Cl0B Cl -0.3733(6) 0.3994(6) 0.7838(6) 0.146(4) Uani 1 1 d . . . . .
Cl0C Cl 0.9705(8) 0.0497(6) 0.8107(5) 0.140(3) Uani 1 1 d . . . . .
Cl0D Cl -0.2015(6) 0.2610(6) 0.8281(5) 0.133(3) Uani 1 1 d . . . . .
S001 S 0.8704(3) 0.2025(3) 0.3985(3) 0.0532(14) Uani 1 1 d . . . . .
S002 S 0.1963(4) 0.3558(3) 0.4087(3) 0.0579(15) Uani 1 1 d . . . . .
S003 S 0.9110(4) 0.2656(4) 0.1668(3) 0.0627(15) Uani 1 1 d . . . . .
S006 S 0.3216(4) 0.4372(4) 0.1746(4) 0.0702(17) Uani 1 1 d . . . . .
S007 S 0.1161(4) 0.5772(4) 0.1675(4) 0.083(2) Uani 1 1 d . . . . .
S008 S 1.1243(4) 0.1278(5) 0.1605(4) 0.090(2) Uani 1 1 d . . . . .
S009 S 0.6750(5) 0.4066(6) -0.0031(4) 0.112(3) Uani 1 1 d . . . . .
Cl00 Cl 1.2022(11) 0.3295(10) -0.0235(10) 0.243(8) Uani 1 1 d . . . . .
Cl4 Cl 1.1632(12) 0.3886(10) 0.0949(7) 0.263(10) Uani 1 1 d . . . . .
O00J O 0.0644(11) 0.3187(11) 0.5403(10) 0.085(5) Uani 1 1 d . . . . .
O00K O 0.9090(12) 0.1628(12) 0.5285(9) 0.087(5) Uani 1 1 d . . . . .
N00G N 0.4567(10) 0.3188(10) 0.3240(10) 0.049(4) Uani 1 1 d . . . . .
N00I N 0.6702(9) 0.2887(9) 0.3180(9) 0.046(4) Uani 1 1 d . . . . .
C00N C 1.1352(17) 0.0293(12) 0.4989(14) 0.063(6) Uani 1 1 d . . . . .
C00O C 0.8497(13) 0.2353(11) 0.3138(11) 0.048(5) Uani 1 1 d . . . . .
C00R C -0.0030(14) 0.4767(15) 0.2350(14) 0.070(7) Uani 1 1 d . . . . .
C00S C 0.5343(15) 0.3321(12) 0.2625(13) 0.056(6) Uani 1 1 d . . . . .
N00T N 0.5681(13) 0.4177(15) 0.0539(10) 0.094(7) Uani 1 1 d D . . . .
N00U N 0.7413(12) 0.3599(13) 0.0539(11) 0.074(6) Uani 1 1 d . . . . .
C00X C 1.1933(14) 0.1893(12) 0.2226(13) 0.058(6) Uani 1 1 d . . . . .
N00Y N 1.3503(15) -0.1107(13) 0.5172(14) 0.098(8) Uani 1 1 d . . . . .
N01L N -0.3699(15) 0.5973(16) 0.5250(16) 0.121(10) Uani 1 1 d . . . . .
C010 C -0.0417(14) 0.4276(14) 0.4789(14) 0.059(6) Uani 1 1 d . . . . .
C011 C 0.9304(13) 0.2274(11) 0.2509(12) 0.051(5) Uani 1 1 d . . . . .
C012 C 0.7912(14) 0.2904(13) 0.2093(12) 0.058(6) Uani 1 1 d . . . . .
C013 C 0.9910(12) 0.1693(12) 0.3572(11) 0.046(5) Uani 1 1 d . . . . .
N016 N -0.1316(18) 0.6166(15) 0.3317(16) 0.116(9) Uani 1 1 d . . . . .
N025 N 1.2488(17) -0.0152(18) 0.3262(16) 0.118(10) Uani 1 1 d . . . . .
C00L C 0.6347(13) 0.3134(11) 0.2583(11) 0.040(5) Uani 1 1 d . U . . .
C00M C 0.7039(14) 0.3184(12) 0.1895(13) 0.053(5) Uani 1 1 d . . . . .
C00P C 0.2772(13) 0.3751(11) 0.3223(11) 0.044(5) Uani 1 1 d . . . . .
C00Q C 0.1052(12) 0.4141(11) 0.3676(11) 0.036(5) Uani 1 1 d . . . . .
C00V C 0.6811(17) 0.3531(13) 0.1224(14) 0.062(6) Uani 1 1 d . . . . .
C00W C 1.0583(15) 0.0856(12) 0.4710(14) 0.061(6) Uani 1 1 d . . . . .
C00Z C -0.1398(16) 0.4681(14) 0.5097(13) 0.061(6) Uani 1 1 d . U . . .
C01A C 0.6276(12) 0.3127(12) 0.3929(12) 0.053(6) Uani 1 1 d . . . . .
C01B C 1.1088(13) 0.1719(12) 0.2279(12) 0.057(6) Uani 1 1 d . . . . .
C01C C -0.1669(15) 0.4274(13) 0.5869(13) 0.071(7) Uani 1 1 d D . . . .
C01D C 0.4517(13) 0.2519(12) 0.3961(11) 0.049(5) Uani 1 1 d . . . . .
C01E C 0.1389(15) 0.4417(12) 0.2906(14) 0.058(6) Uani 1 1 d . . . . .
C01F C 0.0825(14) 0.4898(12) 0.2363(13) 0.060(6) Uani 1 1 d . . . . .
C01G C 1.1028(16) 0.0249(13) 0.5764(13) 0.059(6) Uani 1 1 d . U . . .
C01H C 0.4093(15) 0.3876(13) 0.2208(14) 0.060(6) Uani 1 1 d . . . . .
C01I C 0.985(2) 0.1115(15) 0.5295(15) 0.072(7) Uani 1 1 d . . . . .
C01J C 1.0114(15) 0.1902(12) 0.2801(14) 0.063(6) Uani 1 1 d . . . . .
C01K C 0.6640(15) 0.3870(15) 0.3880(11) 0.066(6) Uani 1 1 d D . . . .
C01M C -0.0941(17) 0.3624(14) 0.6096(16) 0.074(7) Uani 1 1 d D . . . .
C01N C -0.1888(16) 0.5312(14) 0.4661(13) 0.062(6) Uani 1 1 d . U . . .
C01O C 1.0185(18) 0.0704(15) 0.5970(14) 0.071(6) Uani 1 1 d . U . . .
C01P C 0.7681(14) 0.2744(12) 0.2850(11) 0.050(5) Uani 1 1 d . . . . .
C01Q C 1.2129(18) -0.0126(14) 0.4582(17) 0.073(7) Uani 1 1 d . . . . .
C01R C 0.5851(18) 0.3790(14) 0.1248(13) 0.084(8) Uani 1 1 d D . . . .
C01S C 0.5111(15) 0.3738(13) 0.1931(13) 0.060(6) Uani 1 1 d . . . . .
C01T C 1.2477(13) 0.1333(17) 0.1206(17) 0.091(9) Uani 1 1 d . . . . .
C01U C 1.2858(19) -0.0660(15) 0.4956(18) 0.088(9) Uani 1 1 d . . . . .
C01V C 0.0137(15) 0.4435(13) 0.4046(13) 0.058(6) Uani 1 1 d . U . . .
H01V H -0.019529 0.484513 0.371457 0.070 Uiso 1 1 calc R U . . .
C01W C 1.2696(17) 0.1675(16) 0.1628(16) 0.089(8) Uani 1 1 d . . . . .
C01X C -0.013(2) 0.3664(17) 0.5430(16) 0.079(7) Uani 1 1 d . . . . .
C01Y C 0.6186(17) 0.3979(15) 0.4669(12) 0.084(7) Uani 1 1 d D U . . .
C01Z C -0.1607(19) 0.5772(17) 0.3941(17) 0.078(8) Uani 1 1 d . U . . .
C02A C 0.660(2) 0.3296(16) 0.5281(15) 0.097(8) Uani 1 1 d D U . . .
C02B C 1.1514(19) -0.0252(15) 0.6335(15) 0.081(7) Uani 1 1 d . U . . .
H02B H 1.209604 -0.062970 0.622877 0.097 Uiso 1 1 calc R U . . .
C02C C 0.0204(19) 0.5929(17) 0.1327(15) 0.085(8) Uani 1 1 d . U . . .
C02D C -0.1016(18) 0.3117(18) 0.6852(15) 0.096(9) Uani 1 1 d D . . . .
H02D H -0.048747 0.272064 0.698031 0.115 Uiso 1 1 calc R U . . .
C02E C -0.1901(17) 0.3219(16) 0.7407(15) 0.095(8) Uani 1 1 d D U . . .
C02F C 0.008(2) 0.674(2) 0.0673(17) 0.116(11) Uani 1 1 d . . . . .
C02G C 0.311(3) 0.1572(18) 0.5432(18) 0.113(11) Uani 1 1 d . . . . .
C02I C 1.3024(18) 0.097(3) 0.0577(19) 0.136(15) Uani 1 1 d . . . . .
C02J C -0.035(3) 0.7496(19) 0.095(2) 0.138(14) Uani 1 1 d . . . . .
C02K C -0.107(3) 0.899(3) 0.065(2) 0.167(17) Uiso 1 1 d D . . . .
C02L C 1.325(2) -0.005(2) 0.097(2) 0.150(16) Uani 1 1 d . . . . .
C02M C 0.454(2) 0.074(2) 0.319(2) 0.128(12) Uani 1 1 d . . . . .
C02N C 1.414(2) -0.131(2) 0.050(2) 0.165(18) Uani 1 1 d D . . . .
C02O C 0.646(3) 0.4648(17) 0.3192(19) 0.127(13) Uani 1 1 d . . . . .
C02P C 0.650(3) 0.6125(17) 0.238(2) 0.162(16) Uani 1 1 d . . . . .
C02R C 0.522(3) 0.051(3) 0.246(2) 0.155(14) Uiso 1 1 d . . . . .
C02S C -0.059(3) 0.825(3) 0.035(2) 0.21(3) Uani 1 1 d D . . . .
C02T C 0.676(2) 0.5399(18) 0.313(2) 0.137(13) Uani 1 1 d . . . . .
C02U C 1.386(3) -0.038(3) 0.026(3) 0.178(17) Uani 1 1 d . U . . .
C02V C 0.674(4) 0.243(3) 0.659(2) 0.19(2) Uani 1 1 d . . . . .
C02Y C -0.131(4) 0.989(3) 0.020(3) 0.22(2) Uiso 1 1 d D . . . .
C02Z C 0.304(6) 0.111(3) 0.622(5) 0.27(4) Uani 1 1 d . . . . .
C014 C 0.2406(14) 0.4213(12) 0.2629(11) 0.047(5) Uani 1 1 d . U . . .
C015 C 0.3798(15) 0.3568(11) 0.2944(11) 0.049(5) Uani 1 1 d . . . . .
C017 C 0.4115(16) 0.1801(14) 0.3951(13) 0.070(7) Uani 1 1 d . . . . .
C018 C 1.0579(13) 0.1176(12) 0.3944(13) 0.051(6) Uani 1 1 d . . . . .
H018 H 1.116450 0.099755 0.361140 0.061 Uiso 1 1 calc R U . . .
C019 C 1.2348(17) -0.0150(15) 0.3856(19) 0.074(7) Uani 1 1 d . . . . .
C020 C 0.973(2) 0.0806(17) 0.6679(13) 0.085(8) Uani 1 1 d . . . . .
H020 H 0.912123 0.114645 0.678346 0.102 Uiso 1 1 calc R U . . .
C021 C -0.2574(15) 0.4406(13) 0.6426(11) 0.070(6) Uani 1 1 d D U . . .
H021 H -0.308997 0.482563 0.630212 0.084 Uiso 1 1 calc R U . . .
C022 C 0.4073(19) 0.1159(17) 0.4742(19) 0.106(10) Uani 1 1 d . . . . .
C023 C -0.0338(17) 0.5370(15) 0.1756(14) 0.076(7) Uani 1 1 d . U . . .
C024 C 0.483(2) 0.1449(17) 0.3254(16) 0.111(11) Uani 1 1 d . . . . .
C026 C -0.291(2) 0.5675(15) 0.5018(13) 0.073(7) Uani 1 1 d . U . . .
C027 C 1.106(2) -0.0136(16) 0.7056(15) 0.094(10) Uani 1 1 d . . . . .
C028 C -0.2642(16) 0.3874(13) 0.7161(12) 0.072(6) Uani 1 1 d D U . . .
C029 C 1.017(2) 0.0415(18) 0.7218(15) 0.089(8) Uani 1 1 d . U . . .
C030 C -0.176(3) 1.073(3) 0.033(2) 0.173(16) Uiso 1 1 d D . . . .
C032 C 0.619(3) 0.317(3) 0.611(3) 0.18(2) Uani 1 1 d . . . . .
C6 C 0.212(5) 0.163(3) 0.663(3) 0.25(3) Uani 1 1 d . . . . .
C7 C 0.679(7) 0.175(7) 0.754(6) 0.43(6) Uiso 1 1 d . . . . .
C49 C -0.222(4) 1.164(3) 0.031(3) 0.23(2) Uiso 1 1 d D . . . .
C2 C 0.677(4) 0.715(4) 0.217(4) 0.29(4) Uani 1 1 d . . . . .
C3 C 0.503(3) -0.028(3) 0.246(4) 0.23(3) Uani 1 1 d . . . . .
C1 C 1.126(4) 0.403(3) 0.031(3) 0.182(17) Uiso 1 1 d . . . . .
H1 H 1.058585 0.395329 0.049973 0.219 Uiso 1 1 calc R U . . .
Cl73 Cl 1.1370(9) 0.5021(8) -0.0401(7) 0.179(5) Uani 1 1 d . . . . .
C4 C 1.467(2) -0.161(3) -0.023(3) 0.18(2) Uani 1 1 d D . . . .
C8 C 1.504(4) -0.276(3) -0.019(3) 0.23(3) Uani 1 1 d . . . . .
C9 C 1.529(4) -0.285(4) 0.035(3) 0.22(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl04 C00X 1.68(2) . ?
Cl05 C00R 1.67(3) . ?
Cl0A C027 1.74(2) . ?
Cl0B C028 1.74(2) . ?
Cl0C C029 1.71(3) . ?
Cl0D C02E 1.66(3) . ?
S001 C00O 1.70(2) . ?
S001 C013 1.753(18) . ?
S002 C00P 1.70(2) . ?
S002 C00Q 1.756(17) . ?
S003 C011 1.68(2) . ?
S003 C012 1.72(2) . ?
S006 C01H 1.76(2) . ?
S006 C014 1.73(2) . ?
S007 C01F 1.71(2) . ?
S007 C02C 1.77(3) . ?
S008 C01B 1.71(2) . ?
S008 C01T 1.80(2) . ?
S009 N00T 1.629(19) . ?
S009 N00U 1.646(19) . ?
Cl00 C1 1.86(5) . ?
Cl4 C1 1.51(5) . ?
O00J C01X 1.23(3) . ?
O00K C01I 1.25(3) . ?
N00G C00S 1.37(3) . ?
N00G C01D 1.48(2) . ?
N00G C015 1.40(2) . ?
N00I C00L 1.37(2) . ?
N00I C01A 1.56(2) . ?
N00I C01P 1.40(2) . ?
C00N C00W 1.44(3) . ?
C00N C01G 1.43(3) . ?
C00N C01Q 1.36(3) . ?
C00O C011 1.43(3) . ?
C00O C01P 1.46(3) . ?
C00R C01F 1.42(3) . ?
C00R C023 1.40(3) . ?
C00S C00L 1.47(3) . ?
C00S C01S 1.44(3) . ?
N00T C01R 1.417(18) . ?
N00U C00V 1.33(3) . ?
C00X C01B 1.39(3) . ?
C00X C01W 1.41(3) . ?
N00Y C01U 1.18(3) . ?
N01L C026 1.17(3) . ?
C010 C00Z 1.48(3) . ?
C010 C01V 1.39(3) . ?
C010 C01X 1.46(3) . ?
C011 C01J 1.45(3) . ?
C012 C00M 1.44(3) . ?
C012 C01P 1.36(3) . ?
C013 C01J 1.39(3) . ?
C013 C018 1.40(3) . ?
N016 C01Z 1.17(3) . ?
N025 C019 1.13(3) . ?
C00L C00M 1.39(3) . ?
C00M C00V 1.39(3) . ?
C00P C014 1.38(3) . ?
C00P C015 1.45(3) . ?
C00Q C01E 1.38(3) . ?
C00Q C01V 1.38(3) . ?
C00V C01R 1.41(3) . ?
C00W C01I 1.41(3) . ?
C00W C018 1.43(3) . ?
C00Z C01C 1.40(3) . ?
C00Z C01N 1.36(3) . ?
C01A C01K 1.54(3) . ?
C01B C01J 1.50(3) . ?
C01C C01M 1.416(18) . ?
C01C C021 1.451(17) . ?
C01D C017 1.58(3) . ?
C01E C01F 1.50(3) . ?
C01E C014 1.44(3) . ?
C01G C01O 1.32(3) . ?
C01G C02B 1.46(3) . ?
C01H C01S 1.44(3) . ?
C01H C015 1.32(3) . ?
C01I C01O 1.48(3) . ?
C01K C01Y 1.536(17) . ?
C01K C02O 1.59(4) . ?
C01M C01X 1.46(3) . ?
C01M C02D 1.428(18) . ?
C01N C01Z 1.35(3) . ?
C01N C026 1.52(3) . ?
C01O C020 1.39(3) . ?
C01Q C01U 1.48(4) . ?
C01Q C019 1.38(4) . ?
C01R C01S 1.42(3) . ?
C01T C01W 1.38(3) . ?
C01T C02I 1.49(4) . ?
C01V H01V 0.9500 . ?
C01Y C02A 1.548(18) . ?
C02A C032 1.50(5) . ?
C02B H02B 0.9500 . ?
C02B C027 1.42(4) . ?
C02C C02F 1.57(4) . ?
C02C C023 1.32(3) . ?
C02D H02D 0.9500 . ?
C02D C02E 1.422(18) . ?
C02E C028 1.446(18) . ?
C02F C02J 1.50(4) . ?
C02G C02Z 1.47(7) . ?
C02G C022 1.80(4) . ?
C02I C02L 1.66(5) . ?
C02J C02S 1.48(4) . ?
C02K C02S 1.52(2) . ?
C02K C02Y 1.52(2) . ?
C02L C02U 1.59(5) . ?
C02M C02R 1.58(5) . ?
C02M C024 1.50(3) . ?
C02N C02U 1.51(5) . ?
C02N C4 1.58(2) . ?
C02O C02T 1.48(4) . ?
C02P C02T 1.67(5) . ?
C02P C2 1.84(6) . ?
C02R C3 1.51(6) . ?
C02V C032 1.54(7) . ?
C02V C7 1.86(10) . ?
C02Y C030 1.52(2) . ?
C02Z C6 1.57(9) . ?
C017 C022 1.56(3) . ?
C017 C024 1.63(4) . ?
C018 H018 0.9500 . ?
C020 H020 0.9500 . ?
C020 C029 1.35(3) . ?
C021 H021 0.9500 . ?
C021 C028 1.410(17) . ?
C027 C029 1.42(4) . ?
C030 C49 1.54(2) . ?
C1 H1 1.0000 . ?
C1 Cl73 1.80(5) . ?
C4 C8 1.90(7) . ?
C8 C9 1.21(6) . ?

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
C00O S001 C013 90.6(10) . . ?
C00P S002 C00Q 89.7(10) . . ?
C011 S003 C012 89.9(10) . . ?
C014 S006 C01H 86.4(11) . . ?
C01F S007 C02C 91.0(12) . . ?
C01B S008 C01T 93.3(11) . . ?
N00T S009 N00U 103.1(10) . . ?
C00S N00G C01D 127.8(16) . . ?
C00S N00G C015 103.8(16) . . ?
C015 N00G C01D 123.6(15) . . ?
C00L N00I C01A 129.7(14) . . ?
C00L N00I C01P 103.4(15) . . ?
C01P N00I C01A 120.2(14) . . ?
C01G C00N C00W 103(2) . . ?
C01Q C00N C00W 125(2) . . ?
C01Q C00N C01G 132(2) . . ?
C011 C00O S001 116.4(14) . . ?
C011 C00O C01P 106.8(17) . . ?
C01P C00O S001 136.7(16) . . ?
C01F C00R Cl05 123.4(18) . . ?
C023 C00R Cl05 125.5(18) . . ?
C023 C00R C01F 111(2) . . ?
N00G C00S C00L 130(2) . . ?
N00G C00S C01S 113.7(17) . . ?
C01S C00S C00L 117(2) . . ?
C01R N00T S009 101.8(16) . . ?
C00V N00U S009 105.0(15) . . ?
C01B C00X Cl04 124.6(15) . . ?
C01B C00X C01W 112.9(19) . . ?
C01W C00X Cl04 122.3(18) . . ?
C01V C010 C00Z 128(2) . . ?
C01V C010 C01X 126(2) . . ?
C01X C010 C00Z 106(2) . . ?
C00O C011 S003 116.4(14) . . ?
C00O C011 C01J 106.3(18) . . ?
C01J C011 S003 137.2(17) . . ?
C00M C012 S003 138.6(18) . . ?
C01P C012 S003 113.8(16) . . ?
C01P C012 C00M 107.3(18) . . ?
C01J C013 S001 110.9(15) . . ?
C01J C013 C018 121.6(18) . . ?
C018 C013 S001 126.8(16) . . ?
N00I C00L C00S 125.9(18) . . ?
N00I C00L C00M 113.8(16) . . ?
C00M C00L C00S 120.3(18) . . ?
C00L C00M C012 103.5(18) . . ?
C00V C00M C012 135(2) . . ?
C00V C00M C00L 121.6(19) . . ?
C014 C00P S002 115.7(15) . . ?
C014 C00P C015 109.3(17) . . ?
C015 C00P S002 135.0(16) . . ?
C01E C00Q S002 112.0(14) . . ?
C01E C00Q C01V 120.9(18) . . ?
C01V C00Q S002 126.2(16) . . ?
N00U C00V C00M 126(2) . . ?
N00U C00V C01R 115(2) . . ?
C00M C00V C01R 119(2) . . ?
C01I C00W C00N 110(2) . . ?
C01I C00W C018 123(2) . . ?
C018 C00W C00N 126(2) . . ?
C01C C00Z C010 107(2) . . ?
C01N C00Z C010 122(2) . . ?
C01N C00Z C01C 131(2) . . ?
C01K C01A N00I 112.0(16) . . ?
C00X C01B S008 111.1(14) . . ?
C00X C01B C01J 129.3(18) . . ?
C01J C01B S008 119.5(15) . . ?
C00Z C01C C01M 112(2) . . ?
C00Z C01C C021 129(2) . . ?
C01M C01C C021 118(2) . . ?
N00G C01D C017 108.9(16) . . ?
C00Q C01E C01F 127.4(19) . . ?
C00Q C01E C014 113.1(17) . . ?
C014 C01E C01F 119(2) . . ?
C00R C01F S007 111.4(16) . . ?
C00R C01F C01E 129(2) . . ?
C01E C01F S007 119.5(15) . . ?
C00N C01G C02B 127(2) . . ?
C01O C01G C00N 114(2) . . ?
C01O C01G C02B 118(2) . . ?
C01S C01H S006 131.7(19) . . ?
C015 C01H S006 116.8(17) . . ?
C015 C01H C01S 111.6(19) . . ?
O00K C01I C00W 131(2) . . ?
O00K C01I C01O 124(2) . . ?
C00W C01I C01O 106(2) . . ?
C011 C01J C01B 120(2) . . ?
C013 C01J C011 115.6(18) . . ?
C013 C01J C01B 124(2) . . ?
C01A C01K C01Y 104.1(18) . . ?
C01A C01K C02O 111.6(17) . . ?
C01Y C01K C02O 118(2) . . ?
C01C C01M C01X 106(2) . . ?
C01C C01M C02D 124(3) . . ?
C02D C01M C01X 130(2) . . ?
C00Z C01N C026 119(2) . . ?
C01Z C01N C00Z 131(2) . . ?
C01Z C01N C026 109(2) . . ?
C01G C01O C01I 107(2) . . ?
C01G C01O C020 126(2) . . ?
C020 C01O C01I 127(2) . . ?
N00I C01P C00O 134.4(18) . . ?
C012 C01P N00I 111.9(17) . . ?
C012 C01P C00O 112.9(18) . . ?
C00N C01Q C01U 117(3) . . ?
C00N C01Q C019 130(2) . . ?
C019 C01Q C01U 113(3) . . ?
N00T C01R C01S 122(2) . . ?
C00V C01R N00T 115(2) . . ?
C00V C01R C01S 122(2) . . ?
C00S C01S C01H 100.0(19) . . ?
C01R C01S C00S 118.9(19) . . ?
C01R C01S C01H 140(2) . . ?
C01W C01T S008 107.2(18) . . ?
C01W C01T C02I 135(2) . . ?
C02I C01T S008 117.2(19) . . ?
N00Y C01U C01Q 172(3) . . ?
C010 C01V H01V 112.4 . . ?
C00Q C01V C010 135(2) . . ?
C00Q C01V H01V 112.4 . . ?
C01T C01W C00X 115(2) . . ?
O00J C01X C010 126(2) . . ?
O00J C01X C01M 125(3) . . ?
C01M C01X C010 109(2) . . ?
C01K C01Y C02A 115(2) . . ?
N016 C01Z C01N 177(3) . . ?
C032 C02A C01Y 126(3) . . ?
C01G C02B H02B 122.2 . . ?
C027 C02B C01G 116(2) . . ?
C027 C02B H02B 122.2 . . ?
C02F C02C S007 116(2) . . ?
C023 C02C S007 111(2) . . ?
C023 C02C C02F 133(2) . . ?
C01M C02D H02D 120.8 . . ?
C02E C02D C01M 118(3) . . ?
C02E C02D H02D 120.8 . . ?
C02D C02E Cl0D 119(2) . . ?
C02D C02E C028 116(2) . . ?
C028 C02E Cl0D 124.5(19) . . ?
C02J C02F C02C 112(3) . . ?
C02Z C02G C022 116(4) . . ?
C01T C02I C02L 106(3) . . ?
C02S C02J C02F 111(3) . . ?
C02Y C02K C02S 127(4) . . ?
C02U C02L C02I 102(3) . . ?
C024 C02M C02R 109(3) . . ?
C02U C02N C4 109(4) . . ?
C02T C02O C01K 114(3) . . ?
C02T C02P C2 116(4) . . ?
C3 C02R C02M 109(4) . . ?
C02J C02S C02K 111(4) . . ?
C02O C02T C02P 106(3) . . ?
C02N C02U C02L 110(4) . . ?
C032 C02V C7 147(5) . . ?
C030 C02Y C02K 139(5) . . ?
C02G C02Z C6 101(4) . . ?
C00P C014 S006 116.1(15) . . ?
C00P C014 C01E 109.4(18) . . ?
C01E C014 S006 134.4(17) . . ?
N00G C015 C00P 137.8(19) . . ?
C01H C015 N00G 110.9(18) . . ?
C01H C015 C00P 111.2(19) . . ?
C01D C017 C024 107.9(17) . . ?
C022 C017 C01D 103.5(19) . . ?
C022 C017 C024 114(2) . . ?
C013 C018 C00W 134.6(19) . . ?
C013 C018 H018 112.7 . . ?
C00W C018 H018 112.7 . . ?
N025 C019 C01Q 177(3) . . ?
C01O C020 H020 120.5 . . ?
C029 C020 C01O 119(3) . . ?
C029 C020 H020 120.5 . . ?
C01C C021 H021 122.0 . . ?
C028 C021 C01C 116(2) . . ?
C028 C021 H021 122.0 . . ?
C017 C022 C02G 109(2) . . ?
C02C C023 C00R 116(2) . . ?
C02M C024 C017 113(2) . . ?
N01L C026 C01N 176(3) . . ?
C02B C027 Cl0A 115(2) . . ?
C02B C027 C029 122(2) . . ?
C029 C027 Cl0A 123(2) . . ?
C02E C028 Cl0B 116.5(17) . . ?
C021 C028 Cl0B 117.2(17) . . ?
C021 C028 C02E 126(2) . . ?
C020 C029 Cl0C 124(2) . . ?
C020 C029 C027 119(2) . . ?
C027 C029 Cl0C 117(2) . . ?
C02Y C030 C49 170(5) . . ?
C02A C032 C02V 114(4) . . ?
Cl00 C1 H1 110.6 . . ?
Cl4 C1 Cl00 108(3) . . ?
Cl4 C1 H1 110.6 . . ?
Cl4 C1 Cl73 115(3) . . ?
Cl73 C1 Cl00 102(2) . . ?
Cl73 C1 H1 110.6 . . ?
C02N C4 C8 122(4) . . ?
C9 C8 C4 85(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
Cl04 C00X C01B S008 176.2(13) . . . . ?
Cl04 C00X C01B C01J -1(4) . . . . ?
Cl04 C00X C01W C01T -175(2) . . . . ?
Cl05 C00R C01F S007 177.4(13) . . . . ?
Cl05 C00R C01F C01E -7(3) . . . . ?
Cl05 C00R C023 C02C -174(2) . . . . ?
Cl0A C027 C029 Cl0C -1(3) . . . . ?
Cl0A C027 C029 C020 -178(2) . . . . ?
Cl0D C02E C028 Cl0B -2(3) . . . . ?
Cl0D C02E C028 C021 179.8(18) . . . . ?
S001 C00O C011 S003 -176.1(10) . . . . ?
S001 C00O C011 C01J 1(2) . . . . ?
S001 C00O C01P N00I -13(4) . . . . ?
S001 C00O C01P C012 178.3(16) . . . . ?
S001 C013 C01J C011 -5(2) . . . . ?
S001 C013 C01J C01B 178.9(15) . . . . ?
S001 C013 C018 C00W -10(3) . . . . ?
S002 C00P C014 S006 -177.1(9) . . . . ?
S002 C00P C014 C01E 0(2) . . . . ?
S002 C00P C015 N00G -2(3) . . . . ?
S002 C00P C015 C01H -178.6(16) . . . . ?
S002 C00Q C01E C01F 177.1(16) . . . . ?
S002 C00Q C01E C014 -4(2) . . . . ?
S002 C00Q C01V C010 -14(3) . . . . ?
S003 C011 C01J C013 178.6(17) . . . . ?
S003 C011 C01J C01B -5(3) . . . . ?
S003 C012 C00M C00L 172.2(19) . . . . ?
S003 C012 C00M C00V -15(4) . . . . ?
S003 C012 C01P N00I -175.0(13) . . . . ?
S003 C012 C01P C00O -3(2) . . . . ?
S006 C01H C01S C00S 178.4(17) . . . . ?
S006 C01H C01S C01R -12(4) . . . . ?
S006 C01H C015 N00G 179.7(13) . . . . ?
S006 C01H C015 C00P -3(2) . . . . ?
S007 C02C C02F C02J -76(3) . . . . ?
S007 C02C C023 C00R -3(3) . . . . ?
S008 C01B C01J C011 -44(3) . . . . ?
S008 C01B C01J C013 132.3(19) . . . . ?
S008 C01T C01W C00X -1(3) . . . . ?
S008 C01T C02I C02L -78(3) . . . . ?
S009 N00T C01R C00V 5(3) . . . . ?
S009 N00T C01R C01S 179.7(19) . . . . ?
S009 N00U C00V C00M -179.3(18) . . . . ?
S009 N00U C00V C01R 5(2) . . . . ?
O00K C01I C01O C01G -176(2) . . . . ?
O00K C01I C01O C020 1(4) . . . . ?
N00G C00S C00L N00I -10(3) . . . . ?
N00G C00S C00L C00M 168.6(19) . . . . ?
N00G C00S C01S C01H 3(2) . . . . ?
N00G C00S C01S C01R -169.8(19) . . . . ?
N00G C01D C017 C022 -178.4(18) . . . . ?
N00G C01D C017 C024 60(2) . . . . ?
N00I C00L C00M C012 3(2) . . . . ?
N00I C00L C00M C00V -171.0(17) . . . . ?
N00I C01A C01K C01Y -177.3(16) . . . . ?
N00I C01A C01K C02O 55(2) . . . . ?
C00N C00W C01I O00K 176(2) . . . . ?
C00N C00W C01I C01O 1(2) . . . . ?
C00N C00W C018 C013 178(2) . . . . ?
C00N C01G C01O C01I 1(3) . . . . ?
C00N C01G C01O C020 -176(2) . . . . ?
C00N C01G C02B C027 176(2) . . . . ?
C00O S001 C013 C01J 4.4(15) . . . . ?
C00O S001 C013 C018 -166.2(17) . . . . ?
C00O C011 C01J C013 3(2) . . . . ?
C00O C011 C01J C01B 179.0(16) . . . . ?
C00S N00G C01D C017 -99(2) . . . . ?
C00S N00G C015 C00P -174(2) . . . . ?
C00S N00G C015 C01H 2(2) . . . . ?
C00S C00L C00M C012 -176.2(16) . . . . ?
C00S C00L C00M C00V 10(3) . . . . ?
N00T S009 N00U C00V -2.0(19) . . . . ?
N00T C01R C01S C00S 179(2) . . . . ?
N00T C01R C01S C01H 11(5) . . . . ?
N00U S009 N00T C01R -2(2) . . . . ?
N00U C00V C01R N00T -8(3) . . . . ?
N00U C00V C01R C01S 178(2) . . . . ?
C00X C01B C01J C011 133(2) . . . . ?
C00X C01B C01J C013 -51(3) . . . . ?
C010 C00Z C01C C01M 0(2) . . . . ?
C010 C00Z C01C C021 -177.1(18) . . . . ?
C010 C00Z C01N C01Z -11(4) . . . . ?
C010 C00Z C01N C026 177.7(17) . . . . ?
C011 S003 C012 C00M -170(2) . . . . ?
C011 S003 C012 C01P 3.7(17) . . . . ?
C011 C00O C01P N00I 170(2) . . . . ?
C011 C00O C01P C012 1(2) . . . . ?
C012 S003 C011 C00O -3.2(16) . . . . ?
C012 S003 C011 C01J -179(2) . . . . ?
C012 C00M C00V N00U 10(4) . . . . ?
C012 C00M C00V C01R -175(2) . . . . ?
C013 S001 C00O C011 -3.0(15) . . . . ?
C013 S001 C00O C01P 180(2) . . . . ?
C00L N00I C01A C01K -93(2) . . . . ?
C00L N00I C01P C00O -169(2) . . . . ?
C00L N00I C01P C012 1(2) . . . . ?
C00L C00S C01S C01H -174.9(17) . . . . ?
C00L C00S C01S C01R 13(3) . . . . ?
C00L C00M C00V N00U -179(2) . . . . ?
C00L C00M C00V C01R -4(3) . . . . ?
C00M C012 C01P N00I 1(2) . . . . ?
C00M C012 C01P C00O 172.6(16) . . . . ?
C00M C00V C01R N00T 177(2) . . . . ?
C00M C00V C01R C01S 2(3) . . . . ?
C00P S002 C00Q C01E 3.3(14) . . . . ?
C00P S002 C00Q C01V -165.4(17) . . . . ?
C00Q S002 C00P C014 -1.7(14) . . . . ?
C00Q S002 C00P C015 175.6(18) . . . . ?
C00Q C01E C01F S007 131.1(19) . . . . ?
C00Q C01E C01F C00R -45(3) . . . . ?
C00Q C01E C014 S006 178.8(15) . . . . ?
C00Q C01E C014 C00P 3(2) . . . . ?
C00V C01R C01S C00S -7(3) . . . . ?
C00V C01R C01S C01H -175(3) . . . . ?
C00W C00N C01G C01O 0(2) . . . . ?
C00W C00N C01G C02B 178(2) . . . . ?
C00W C00N C01Q C01U 178.5(19) . . . . ?
C00W C00N C01Q C019 -3(4) . . . . ?
C00W C01I C01O C01G -1(2) . . . . ?
C00W C01I C01O C020 176(2) . . . . ?
C00Z C010 C01V C00Q 177(2) . . . . ?
C00Z C010 C01X O00J 179(2) . . . . ?
C00Z C010 C01X C01M 7(2) . . . . ?
C00Z C01C C01M C01X 4(2) . . . . ?
C00Z C01C C01M C02D 179(2) . . . . ?
C00Z C01C C021 C028 177.9(19) . . . . ?
C01A N00I C00L C00S -33(3) . . . . ?
C01A N00I C00L C00M 148.0(17) . . . . ?
C01A N00I C01P C00O 38(3) . . . . ?
C01A N00I C01P C012 -153.0(17) . . . . ?
C01A C01K C01Y C02A 72(2) . . . . ?
C01A C01K C02O C02T 178(3) . . . . ?
C01B S008 C01T C01W 1(2) . . . . ?
C01B S008 C01T C02I 177(3) . . . . ?
C01B C00X C01W C01T 0(3) . . . . ?
C01C C00Z C01N C01Z 171(2) . . . . ?
C01C C00Z C01N C026 0(3) . . . . ?
C01C C01M C01X O00J -179(2) . . . . ?
C01C C01M C01X C010 -7(2) . . . . ?
C01C C01M C02D C02E 5(3) . . . . ?
C01C C021 C028 Cl0B -177.9(14) . . . . ?
C01C C021 C028 C02E 0(3) . . . . ?
C01D N00G C00S C00L -30(3) . . . . ?
C01D N00G C00S C01S 152.7(18) . . . . ?
C01D N00G C015 C00P 29(3) . . . . ?
C01D N00G C015 C01H -154.9(18) . . . . ?
C01D C017 C022 C02G 73(2) . . . . ?
C01D C017 C024 C02M 178(2) . . . . ?
C01E C00Q C01V C010 178(2) . . . . ?
C01F S007 C02C C02F 175(2) . . . . ?
C01F S007 C02C C023 4(2) . . . . ?
C01F C00R C023 C02C 0(3) . . . . ?
C01F C01E C014 S006 -2(3) . . . . ?
C01F C01E C014 C00P -178.3(16) . . . . ?
C01G C00N C00W C01I -1(2) . . . . ?
C01G C00N C00W C018 174.0(18) . . . . ?
C01G C00N C01Q C01U -9(3) . . . . ?
C01G C00N C01Q C019 169(2) . . . . ?
C01G C01O C020 C029 0(4) . . . . ?
C01G C02B C027 Cl0A -177.0(16) . . . . ?
C01G C02B C027 C029 2(3) . . . . ?
C01H S006 C014 C00P -5.4(15) . . . . ?
C01H S006 C014 C01E 179(2) . . . . ?
C01I C00W C018 C013 -9(3) . . . . ?
C01I C01O C020 C029 -176(2) . . . . ?
C01J C013 C018 C00W -180(2) . . . . ?
C01K C01Y C02A C032 -169(3) . . . . ?
C01K C02O C02T C02P -180(3) . . . . ?
C01M C01C C021 C028 1(3) . . . . ?
C01M C02D C02E Cl0D 177.6(18) . . . . ?
C01M C02D C02E C028 -4(3) . . . . ?
C01N C00Z C01C C01M 178(2) . . . . ?
C01N C00Z C01C C021 1(4) . . . . ?
C01O C01G C02B C027 -6(3) . . . . ?
C01O C020 C029 Cl0C 179.1(19) . . . . ?
C01O C020 C029 C027 -4(4) . . . . ?
C01P N00I C00L C00S 176.7(17) . . . . ?
C01P N00I C00L C00M -2(2) . . . . ?
C01P N00I C01A C01K 53(2) . . . . ?
C01P C00O C011 S003 2(2) . . . . ?
C01P C00O C011 C01J 178.8(15) . . . . ?
C01P C012 C00M C00L -2(2) . . . . ?
C01P C012 C00M C00V 170(2) . . . . ?
C01Q C00N C00W C01I 174(2) . . . . ?
C01Q C00N C00W C018 -12(3) . . . . ?
C01Q C00N C01G C01O -174(2) . . . . ?
C01Q C00N C01G C02B 5(4) . . . . ?
C01S C00S C00L N00I 166.9(17) . . . . ?
C01S C00S C00L C00M -14(3) . . . . ?
C01S C01H C015 N00G -1(2) . . . . ?
C01S C01H C015 C00P 176.8(16) . . . . ?
C01T S008 C01B C00X -1.2(19) . . . . ?
C01T S008 C01B C01J 176.0(19) . . . . ?
C01T C02I C02L C02U -178(3) . . . . ?
C01V C010 C00Z C01C 176.6(19) . . . . ?
C01V C010 C00Z C01N -2(3) . . . . ?
C01V C010 C01X O00J -2(4) . . . . ?
C01V C010 C01X C01M -173.7(19) . . . . ?
C01V C00Q C01E C01F -14(3) . . . . ?
C01V C00Q C01E C014 165.2(16) . . . . ?
C01W C00X C01B S008 1(3) . . . . ?
C01W C00X C01B C01J -176(2) . . . . ?
C01W C01T C02I C02L 96(4) . . . . ?
C01X C010 C00Z C01C -4(2) . . . . ?
C01X C010 C00Z C01N 177.4(19) . . . . ?
C01X C010 C01V C00Q -2(4) . . . . ?
C01X C01M C02D C02E 178(2) . . . . ?
C01Y C01K C02O C02T 58(4) . . . . ?
C01Y C02A C032 C02V 179(3) . . . . ?
C02B C01G C01O C01I -177.9(18) . . . . ?
C02B C01G C01O C020 5(4) . . . . ?
C02B C027 C029 Cl0C -179.8(19) . . . . ?
C02B C027 C029 C020 3(4) . . . . ?
C02C S007 C01F C00R -3.7(18) . . . . ?
C02C S007 C01F C01E 179.9(19) . . . . ?
C02C C02F C02J C02S -172(3) . . . . ?
C02D C01M C01X O00J 7(4) . . . . ?
C02D C01M C01X C010 179(2) . . . . ?
C02D C02E C028 Cl0B 179.2(17) . . . . ?
C02D C02E C028 C021 1(4) . . . . ?
C02F C02C C023 C00R -173(3) . . . . ?
C02F C02J C02S C02K 177(3) . . . . ?
C02I C01T C01W C00X -175(4) . . . . ?
C02I C02L C02U C02N -180(3) . . . . ?
C02K C02Y C030 C49 -167(24) . . . . ?
C02O C01K C01Y C02A -164(2) . . . . ?
C02R C02M C024 C017 174(3) . . . . ?
C02S C02K C02Y C030 -180(6) . . . . ?
C02U C02N C4 C8 -174(3) . . . . ?
C02Y C02K C02S C02J 171(5) . . . . ?
C02Z C02G C022 C017 -171(3) . . . . ?
C014 S006 C01H C01S -175(2) . . . . ?
C014 S006 C01H C015 4.7(17) . . . . ?
C014 C00P C015 N00G 175(2) . . . . ?
C014 C00P C015 C01H -1(2) . . . . ?
C014 C01E C01F S007 -48(3) . . . . ?
C014 C01E C01F C00R 137(2) . . . . ?
C015 N00G C00S C00L 174.1(18) . . . . ?
C015 N00G C00S C01S -3(2) . . . . ?
C015 N00G C01D C017 53(2) . . . . ?
C015 C00P C014 S006 4.9(19) . . . . ?
C015 C00P C014 C01E -178.3(15) . . . . ?
C015 C01H C01S C00S -1(2) . . . . ?
C015 C01H C01S C01R 168(3) . . . . ?
C018 C013 C01J C011 166.2(17) . . . . ?
C018 C013 C01J C01B -10(3) . . . . ?
C018 C00W C01I O00K 1(4) . . . . ?
C018 C00W C01I C01O -173.7(18) . . . . ?
C021 C01C C01M C01X -178.3(18) . . . . ?
C021 C01C C01M C02D -4(3) . . . . ?
C022 C02G C02Z C6 -178(3) . . . . ?
C022 C017 C024 C02M 64(3) . . . . ?
C023 C00R C01F S007 3(2) . . . . ?
C023 C00R C01F C01E 179(2) . . . . ?
C023 C02C C02F C02J 93(4) . . . . ?
C024 C02M C02R C3 171(4) . . . . ?
C024 C017 C022 C02G -169.8(19) . . . . ?
C7 C02V C032 C02A -172(8) . . . . ?
C2 C02P C02T C02O 179(3) . . . . ?
C4 C02N C02U C02L 176(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.031 0.208 0.778 7.3 1.3 ?
2 -0.031 0.792 0.222 7.3 1.3 ?
3 0.412 0.176 0.748 132.5 7.7 ?
4 0.360 0.486 0.848 13.8 0.0 ?
5 0.479 0.785 0.831 26.1 0.0 ?
6 0.521 0.215 0.169 26.1 0.0 ?
7 0.588 0.824 0.252 132.5 7.6 ?
8 0.640 0.514 0.152 13.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
