# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cd214719
_database_code_depnum_ccdc_archive 'CCDC 1424495'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H58 Cl4 N2 S2'
_chemical_formula_weight         1145.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   13.4055(7)
_cell_length_b                   15.0828(8)
_cell_length_c                   29.1775(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5899.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5289
_cell_measurement_theta_min      4.932
_cell_measurement_theta_max      38.181

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             2392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.316
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34801
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.520
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10976
_reflns_number_gt                8880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²+0.6742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3273 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10976
_refine_ls_number_parameters     740
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.084
_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
Cl1 Cl -0.07675(15) 0.10445(13) 0.10840(8) 0.1039(7) Uani 1 1 d . . . . .
Cl2 Cl 0.03836(11) 0.90544(10) 0.85458(6) 0.0734(5) Uani 1 1 d . . . . .
S1 S 0.16115(9) 0.04804(8) -0.00705(4) 0.0433(3) Uani 1 1 d . . . . .
S2 S 0.26674(9) 0.66777(7) 0.82353(4) 0.0445(3) Uani 1 1 d . . . . .
N1 N 0.0637(3) -0.1966(3) 0.08097(17) 0.0535(11) Uani 1 1 d D . . . .
N2 N 0.2823(4) 0.8339(3) 0.96149(16) 0.0557(11) Uani 1 1 d D . . . .
C1 C 0.1654(4) -0.1902(3) 0.08528(18) 0.0479(12) Uani 1 1 d . . . . .
C2 C 0.2366(4) -0.2532(3) 0.0981(2) 0.0632(15) Uani 1 1 d . . . . .
H2 H 0.2178 -0.3102 0.1067 0.076 Uiso 1 1 calc R U . . .
C3 C 0.3340(4) -0.2287(4) 0.0977(2) 0.0638(15) Uani 1 1 d . . . . .
H3 H 0.3828 -0.2697 0.1057 0.077 Uiso 1 1 calc R U . . .
C4 C 0.3620(4) -0.1425(3) 0.0855(2) 0.0553(14) Uani 1 1 d . . . . .
H4 H 0.4292 -0.1271 0.0856 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2928(3) -0.0806(3) 0.07333(18) 0.0464(12) Uani 1 1 d . . . . .
H5 H 0.3129 -0.0236 0.0654 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1916(4) -0.1028(3) 0.07286(17) 0.0428(11) Uani 1 1 d . . . . .
C7 C 0.1000(3) -0.0576(3) 0.06250(16) 0.0407(11) Uani 1 1 d . . . . .
C8 C 0.0243(3) -0.1169(3) 0.06780(18) 0.0459(12) Uani 1 1 d . . . . .
C9 C -0.0863(4) -0.1099(4) 0.0618(2) 0.0625(15) Uani 1 1 d . . . . .
H9A H -0.1042 -0.0493 0.0561 0.094 Uiso 1 1 calc R U . . .
H9B H -0.1191 -0.1303 0.0891 0.094 Uiso 1 1 calc R U . . .
H9C H -0.1067 -0.1458 0.0362 0.094 Uiso 1 1 calc R U . . .
C10 C 0.0894(3) 0.0370(3) 0.04627(16) 0.0394(10) Uani 1 1 d . . . . .
H10 H 0.0190 0.0465 0.0387 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1177(4) 0.1051(3) 0.08282(18) 0.0508(13) Uani 1 1 d . . . . .
C12 C 0.2144(5) 0.1382(4) 0.0873(2) 0.0659(16) Uani 1 1 d . . . . .
H12 H 0.2644 0.1182 0.0678 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2366(6) 0.2010(4) 0.1208(3) 0.086(2) Uani 1 1 d . . . . .
H13 H 0.3021 0.2203 0.1242 0.103 Uiso 1 1 calc R U . . .
C14 C 0.1651(8) 0.2344(5) 0.1484(3) 0.097(3) Uani 1 1 d . . . . .
H14 H 0.1807 0.2778 0.1698 0.116 Uiso 1 1 calc R U . . .
C15 C 0.0685(8) 0.2035(5) 0.1445(2) 0.097(3) Uani 1 1 d . . . . .
H15 H 0.0188 0.2256 0.1636 0.117 Uiso 1 1 calc R U . . .
C16 C 0.0455(5) 0.1392(4) 0.1119(2) 0.0681(16) Uani 1 1 d . . . . .
C17 C 0.0848(3) 0.1231(3) -0.04365(17) 0.0381(10) Uani 1 1 d . . . . .
C18 C 0.0557(3) 0.2037(3) -0.01453(16) 0.0405(10) Uani 1 1 d . . . . .
C19 C -0.0432(4) 0.2212(3) -0.0023(2) 0.0544(13) Uani 1 1 d . . . . .
H19 H -0.0940 0.1856 -0.0139 0.065 Uiso 1 1 calc R U . . .
C20 C -0.0671(5) 0.2908(4) 0.0268(2) 0.0675(16) Uani 1 1 d . . . . .
H20 H -0.1333 0.3009 0.0348 0.081 Uiso 1 1 calc R U . . .
C21 C 0.0061(5) 0.3444(4) 0.0439(2) 0.0674(16) Uani 1 1 d . . . . .
H21 H -0.0102 0.3909 0.0634 0.081 Uiso 1 1 calc R U . . .
C22 C 0.1040(5) 0.3293(3) 0.0322(2) 0.0596(14) Uani 1 1 d . . . . .
H22 H 0.1540 0.3657 0.0438 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1281(4) 0.2598(3) 0.00316(19) 0.0512(12) Uani 1 1 d . . . . .
H23 H 0.1945 0.2505 -0.0047 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1556(3) 0.1459(3) -0.08331(17) 0.0437(11) Uani 1 1 d . . . . .
C25 C 0.1626(4) 0.2320(3) -0.10055(18) 0.0528(13) Uani 1 1 d . . . . .
H25 H 0.1264 0.2775 -0.0869 0.063 Uiso 1 1 calc R U . . .
C26 C 0.2233(5) 0.2498(5) -0.1380(2) 0.0725(18) Uani 1 1 d . . . . .
H26 H 0.2268 0.3071 -0.1496 0.087 Uiso 1 1 calc R U . . .
C27 C 0.2779(5) 0.1839(5) -0.1578(2) 0.080(2) Uani 1 1 d . . . . .
H27 H 0.3191 0.1963 -0.1826 0.096 Uiso 1 1 calc R U . . .
C28 C 0.2717(5) 0.0993(5) -0.1409(2) 0.0726(17) Uani 1 1 d . . . . .
H28 H 0.3092 0.0543 -0.1544 0.087 Uiso 1 1 calc R U . . .
C29 C 0.2111(4) 0.0802(4) -0.10444(19) 0.0550(13) Uani 1 1 d . . . . .
H29 H 0.2072 0.0222 -0.0937 0.066 Uiso 1 1 calc R U . . .
C30 C -0.0083(3) 0.0769(3) -0.06319(18) 0.0429(11) Uani 1 1 d . . . . .
C31 C -0.0589(4) 0.1171(3) -0.0988(2) 0.0545(13) Uani 1 1 d . . . . .
H31 H -0.0331 0.1686 -0.1118 0.065 Uiso 1 1 calc R U . . .
C32 C -0.1462(4) 0.0827(4) -0.1155(2) 0.0638(15) Uani 1 1 d . . . . .
H32 H -0.1791 0.1111 -0.1395 0.077 Uiso 1 1 calc R U . . .
C33 C -0.1855(4) 0.0067(4) -0.0972(2) 0.0660(16) Uani 1 1 d . . . . .
H33 H -0.2456 -0.0160 -0.1080 0.079 Uiso 1 1 calc R U . . .
C34 C -0.1349(5) -0.0349(4) -0.0629(2) 0.0644(16) Uani 1 1 d . . . . .
H34 H -0.1603 -0.0869 -0.0504 0.077 Uiso 1 1 calc R U . . .
C35 C -0.0453(4) -0.0005(3) -0.04634(18) 0.0508(12) Uani 1 1 d . . . . .
H35 H -0.0106 -0.0308 -0.0236 0.061 Uiso 1 1 calc R U . . .
C36 C 0.3660(4) 0.8616(3) 0.93889(19) 0.0483(12) Uani 1 1 d . . . . .
C37 C 0.4522(4) 0.9028(3) 0.9550(2) 0.0630(15) Uani 1 1 d . . . . .
H37 H 0.4596 0.9154 0.9860 0.076 Uiso 1 1 calc R U . . .
C38 C 0.5245(4) 0.9240(3) 0.9249(2) 0.0640(16) Uani 1 1 d . . . . .
H38 H 0.5826 0.9511 0.9352 0.077 Uiso 1 1 calc R U . . .
C39 C 0.5127(4) 0.9057(3) 0.8782(2) 0.0630(16) Uani 1 1 d . . . . .
H39 H 0.5631 0.9218 0.8579 0.076 Uiso 1 1 calc R U . . .
C40 C 0.4286(4) 0.8646(3) 0.8615(2) 0.0506(12) Uani 1 1 d . . . . .
H40 H 0.4227 0.8521 0.8305 0.061 Uiso 1 1 calc R U . . .
C41 C 0.3523(3) 0.8418(3) 0.89198(17) 0.0424(11) Uani 1 1 d . . . . .
C42 C 0.2551(3) 0.8017(3) 0.88767(17) 0.0434(11) Uani 1 1 d . . . . .
C43 C 0.2151(4) 0.7987(3) 0.93091(17) 0.0470(12) Uani 1 1 d . . . . .
C44 C 0.1163(4) 0.7681(4) 0.9485(2) 0.0667(16) Uani 1 1 d . . . . .
H44A H 0.0753 0.7498 0.9232 0.100 Uiso 1 1 calc R U . . .
H44B H 0.0842 0.8157 0.9645 0.100 Uiso 1 1 calc R U . . .
H44C H 0.1259 0.7190 0.9689 0.100 Uiso 1 1 calc R U . . .
C45 C 0.2049(3) 0.7699(3) 0.84487(16) 0.0417(11) Uani 1 1 d . . . . .
H45 H 0.1364 0.7537 0.8532 0.050 Uiso 1 1 calc R U . . .
C46 C 0.1982(4) 0.8415(3) 0.80819(18) 0.0474(12) Uani 1 1 d . . . . .
C47 C 0.2643(5) 0.8475(4) 0.77147(19) 0.0579(14) Uani 1 1 d . . . . .
H47 H 0.3137 0.8047 0.7683 0.070 Uiso 1 1 calc R U . . .
C48 C 0.2589(5) 0.9148(4) 0.7398(2) 0.0719(17) Uani 1 1 d . . . . .
H48 H 0.3038 0.9167 0.7156 0.086 Uiso 1 1 calc R U . . .
C49 C 0.1869(5) 0.9794(4) 0.7441(3) 0.0804(19) Uani 1 1 d . . . . .
H49 H 0.1836 1.0254 0.7229 0.096 Uiso 1 1 calc R U . . .
C50 C 0.1202(5) 0.9760(4) 0.7795(3) 0.0738(18) Uani 1 1 d . . . . .
H50 H 0.0712 1.0192 0.7826 0.089 Uiso 1 1 calc R U . . .
C51 C 0.1269(4) 0.9073(3) 0.8106(2) 0.0554(13) Uani 1 1 d . . . . .
C52 C 0.1615(3) 0.5925(3) 0.80781(16) 0.0401(10) Uani 1 1 d . . . . .
C53 C 0.0836(4) 0.6479(3) 0.78207(16) 0.0426(11) Uani 1 1 d . . . . .
C54 C -0.0104(4) 0.6646(3) 0.79922(19) 0.0495(12) Uani 1 1 d . . . . .
H54 H -0.0294 0.6394 0.8269 0.059 Uiso 1 1 calc R U . . .
C55 C -0.0763(5) 0.7181(4) 0.7760(2) 0.0658(16) Uani 1 1 d . . . . .
H55 H -0.1394 0.7282 0.7882 0.079 Uiso 1 1 calc R U . . .
C56 C -0.0508(6) 0.7562(4) 0.7356(2) 0.0729(18) Uani 1 1 d . . . . .
H56 H -0.0964 0.7916 0.7200 0.087 Uiso 1 1 calc R U . . .
C57 C 0.0432(6) 0.7420(4) 0.7177(2) 0.0724(19) Uani 1 1 d . . . . .
H57 H 0.0614 0.7686 0.6902 0.087 Uiso 1 1 calc R U . . .
C58 C 0.1100(4) 0.6883(3) 0.74053(18) 0.0548(13) Uani 1 1 d . . . . .
H58 H 0.1732 0.6789 0.7283 0.066 Uiso 1 1 calc R U . . .
C59 C 0.2109(4) 0.5204(3) 0.77802(16) 0.0435(11) Uani 1 1 d . . . . .
C60 C 0.1717(4) 0.4920(4) 0.73684(18) 0.0544(13) Uani 1 1 d . . . . .
H60 H 0.1157 0.5201 0.7249 0.065 Uiso 1 1 calc R U . . .
C61 C 0.2147(5) 0.4223(4) 0.7131(2) 0.0650(16) Uani 1 1 d . . . . .
H61 H 0.1862 0.4031 0.6857 0.078 Uiso 1 1 calc R U . . .
C62 C 0.2974(5) 0.3820(4) 0.7291(2) 0.0687(17) Uani 1 1 d . . . . .
H62 H 0.3273 0.3366 0.7125 0.082 Uiso 1 1 calc R U . . .
C63 C 0.3372(5) 0.4090(4) 0.7704(2) 0.0674(16) Uani 1 1 d . . . . .
H63 H 0.3935 0.3808 0.7820 0.081 Uiso 1 1 calc R U . . .
C64 C 0.2943(4) 0.4767(3) 0.79428(19) 0.0557(13) Uani 1 1 d . . . . .
H64 H 0.3219 0.4938 0.8222 0.067 Uiso 1 1 calc R U . . .
C65 C 0.1173(3) 0.5438(3) 0.84976(16) 0.0419(10) Uani 1 1 d . . . . .
C66 C 0.0424(4) 0.4824(3) 0.84253(18) 0.0528(13) Uani 1 1 d . . . . .
H66 H 0.0198 0.4725 0.8128 0.063 Uiso 1 1 calc R U . . .
C67 C 0.0007(5) 0.4357(3) 0.8781(2) 0.0631(16) Uani 1 1 d . . . . .
H67 H -0.0505 0.3956 0.8723 0.076 Uiso 1 1 calc R U . . .
C68 C 0.0345(5) 0.4480(4) 0.9222(2) 0.0667(16) Uani 1 1 d . . . . .
H68 H 0.0073 0.4157 0.9463 0.080 Uiso 1 1 calc R U . . .
C69 C 0.1083(5) 0.5083(5) 0.9301(2) 0.0703(17) Uani 1 1 d . . . . .
H69 H 0.1318 0.5170 0.9597 0.084 Uiso 1 1 calc R U . . .
C70 C 0.1488(4) 0.5569(4) 0.89407(17) 0.0523(12) Uani 1 1 d . . . . .
H70 H 0.1980 0.5988 0.9001 0.063 Uiso 1 1 calc R U . . .
Cl3 Cl 0.0681(8) 0.9278(7) 0.1816(3) 0.205(3) Uani 0.5 1 d D U P A 1
Cl4 Cl 0.0134(5) 0.8033(5) 0.2453(3) 0.170(2) Uani 0.5 1 d D U P A 1
Cl3' Cl 0.1135(8) 0.8597(7) 0.1988(3) 0.219(3) Uani 0.5 1 d D U P A 2
Cl4' Cl -0.0149(6) 0.9057(6) 0.2825(3) 0.203(3) Uani 0.5 1 d D U P A 2
C71 C 0.0263(12) 0.9147(9) 0.2323(5) 0.204(3) Uani 1 1 d D U . . .
H71A H -0.0365 0.9444 0.2347 0.245 Uiso 1 1 d R U . A 1
H71B H 0.0738 0.9394 0.2532 0.245 Uiso 1 1 d R U . A 1
H1A H 0.029(3) -0.235(3) 0.0916(16) 0.045(14) Uiso 1 1 d D . . . .
H2A H 0.267(4) 0.850(3) 0.9883(11) 0.060(17) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C16 1.724(7) . ?
Cl2 C51 1.748(6) . ?
S1 C10 1.836(5) . ?
S1 C17 1.863(5) . ?
S2 C45 1.857(4) . ?
S2 C52 1.868(5) . ?
N1 C8 1.369(6) . ?
N1 C1 1.373(6) . ?
N1 H1A 0.81(3) . ?
N2 C36 1.367(7) . ?
N2 C43 1.374(7) . ?
N2 H2A 0.85(3) . ?
C1 C2 1.398(7) . ?
C1 C6 1.412(7) . ?
C2 C3 1.357(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.436(7) . ?
C7 C8 1.361(6) . ?
C7 C10 1.511(6) . ?
C8 C9 1.498(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.528(7) . ?
C10 H10 0.9800 . ?
C11 C16 1.387(8) . ?
C11 C12 1.396(8) . ?
C12 C13 1.393(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.349(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(9) . ?
C15 H15 0.9300 . ?
C17 C18 1.534(6) . ?
C17 C24 1.536(7) . ?
C17 C30 1.539(6) . ?
C18 C23 1.387(7) . ?
C18 C19 1.398(7) . ?
C19 C20 1.389(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.385(7) . ?
C24 C25 1.395(7) . ?
C25 C26 1.388(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.361(7) . ?
C30 C31 1.381(7) . ?
C31 C32 1.371(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.369(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.394(7) . ?
C36 C41 1.413(7) . ?
C37 C38 1.346(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.400(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.375(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.398(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.442(7) . ?
C42 C43 1.371(7) . ?
C42 C45 1.497(7) . ?
C43 C44 1.493(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.523(7) . ?
C45 H45 0.9800 . ?
C46 C51 1.379(7) . ?
C46 C47 1.394(8) . ?
C47 C48 1.373(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.368(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.380(8) . ?
C50 H50 0.9300 . ?
C52 C53 1.534(6) . ?
C52 C59 1.541(6) . ?
C52 C65 1.546(6) . ?
C53 C54 1.379(7) . ?
C53 C58 1.402(7) . ?
C54 C55 1.375(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.356(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.380(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.379(8) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.379(7) . ?
C59 C64 1.383(7) . ?
C60 C61 1.385(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.348(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.379(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.363(8) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C70 1.374(7) . ?
C65 C66 1.382(7) . ?
C66 C67 1.373(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.378(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.364(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.391(8) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
Cl3 C71 1.597(14) . ?
Cl4 C71 1.731(15) . ?
Cl3' C71 1.736(14) . ?
Cl4' C71 1.570(13) . ?
C71 H71A 0.9561 . ?
C71 H71B 0.9555 . ?

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
C10 S1 C17 104.7(2) . . ?
C45 S2 C52 104.4(2) . . ?
C8 N1 C1 110.3(4) . . ?
C8 N1 H1A 121(4) . . ?
C1 N1 H1A 126(4) . . ?
C36 N2 C43 110.1(4) . . ?
C36 N2 H2A 124(4) . . ?
C43 N2 H2A 124(4) . . ?
N1 C1 C2 130.9(5) . . ?
N1 C1 C6 106.8(4) . . ?
C2 C1 C6 122.3(5) . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 117.6(4) . . ?
C5 C6 C7 135.9(4) . . ?
C1 C6 C7 106.5(4) . . ?
C8 C7 C6 107.6(4) . . ?
C8 C7 C10 125.9(4) . . ?
C6 C7 C10 126.5(4) . . ?
C7 C8 N1 108.8(4) . . ?
C7 C8 C9 132.8(4) . . ?
N1 C8 C9 118.4(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 C11 113.1(4) . . ?
C7 C10 S1 107.6(3) . . ?
C11 C10 S1 113.6(3) . . ?
C7 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
S1 C10 H10 107.4 . . ?
C16 C11 C12 117.2(5) . . ?
C16 C11 C10 120.3(5) . . ?
C12 C11 C10 122.4(5) . . ?
C13 C12 C11 120.5(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 121.3(7) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.4(7) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 119.9(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 121.5(7) . . ?
C11 C16 Cl1 120.9(5) . . ?
C15 C16 Cl1 117.6(6) . . ?
C18 C17 C24 113.4(4) . . ?
C18 C17 C30 110.9(3) . . ?
C24 C17 C30 108.9(4) . . ?
C18 C17 S1 107.7(3) . . ?
C24 C17 S1 103.2(3) . . ?
C30 C17 S1 112.5(3) . . ?
C23 C18 C19 117.0(5) . . ?
C23 C18 C17 120.7(4) . . ?
C19 C18 C17 122.2(4) . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 119.9(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.7(5) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C29 C24 C25 118.0(5) . . ?
C29 C24 C17 120.5(4) . . ?
C25 C24 C17 121.4(4) . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.6(6) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.7(6) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C24 121.0(5) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C35 C30 C31 118.0(5) . . ?
C35 C30 C17 123.4(5) . . ?
C31 C30 C17 118.6(4) . . ?
C32 C31 C30 121.4(5) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C31 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 118.8(5) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 120.5(5) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
N2 C36 C37 130.8(5) . . ?
N2 C36 C41 107.2(4) . . ?
C37 C36 C41 122.0(5) . . ?
C38 C37 C36 118.8(6) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 120.5(5) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 121.7(6) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 119.1(5) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C36 117.9(5) . . ?
C40 C41 C42 135.2(5) . . ?
C36 C41 C42 106.9(4) . . ?
C43 C42 C41 106.6(4) . . ?
C43 C42 C45 125.6(4) . . ?
C41 C42 C45 127.8(4) . . ?
C42 C43 N2 109.2(4) . . ?
C42 C43 C44 132.2(5) . . ?
N2 C43 C44 118.6(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 C46 112.6(4) . . ?
C42 C45 S2 110.2(3) . . ?
C46 C45 S2 112.3(3) . . ?
C42 C45 H45 107.1 . . ?
C46 C45 H45 107.1 . . ?
S2 C45 H45 107.1 . . ?
C51 C46 C47 115.7(5) . . ?
C51 C46 C45 121.0(5) . . ?
C47 C46 C45 123.3(4) . . ?
C48 C47 C46 122.1(6) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C49 120.0(7) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 119.9(6) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 118.9(6) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
C50 C51 C46 123.5(6) . . ?
C50 C51 Cl2 116.7(5) . . ?
C46 C51 Cl2 119.8(4) . . ?
C53 C52 C59 113.6(4) . . ?
C53 C52 C65 112.7(4) . . ?
C59 C52 C65 106.0(3) . . ?
C53 C52 S2 107.6(3) . . ?
C59 C52 S2 104.1(3) . . ?
C65 C52 S2 112.6(3) . . ?
C54 C53 C58 117.7(5) . . ?
C54 C53 C52 123.0(4) . . ?
C58 C53 C52 119.3(5) . . ?
C55 C54 C53 121.1(5) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C56 C55 C54 121.0(6) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C57 119.5(6) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 120.1(6) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C53 120.6(6) . . ?
C57 C58 H58 119.7 . . ?
C53 C58 H58 119.7 . . ?
C60 C59 C64 117.3(5) . . ?
C60 C59 C52 123.2(4) . . ?
C64 C59 C52 119.4(4) . . ?
C59 C60 C61 120.9(5) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C62 C61 C60 120.7(6) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 119.2(5) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 120.3(6) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C59 121.5(5) . . ?
C63 C64 H64 119.2 . . ?
C59 C64 H64 119.2 . . ?
C70 C65 C66 117.6(5) . . ?
C70 C65 C52 124.0(4) . . ?
C66 C65 C52 118.4(4) . . ?
C67 C66 C65 121.7(5) . . ?
C67 C66 H66 119.2 . . ?
C65 C66 H66 119.2 . . ?
C66 C67 C68 120.2(6) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C69 C68 C67 119.1(5) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C68 C69 C70 120.5(6) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C65 C70 C69 121.0(5) . . ?
C65 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
Cl3 C71 Cl4 111.0(10) . . ?
Cl4' C71 Cl3' 136.1(10) . . ?
Cl3 C71 H71A 108.4 . . ?
Cl4 C71 H71A 110.6 . . ?
Cl3 C71 H71B 107.9 . . ?
Cl4 C71 H71B 107.8 . . ?
H71A C71 H71B 111.1 . . ?

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
C8 N1 C1 C2 179.4(6) . . . . ?
C8 N1 C1 C6 -1.8(6) . . . . ?
N1 C1 C2 C3 177.5(6) . . . . ?
C6 C1 C2 C3 -1.1(9) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C4 C5 C6 C1 0.0(8) . . . . ?
C4 C5 C6 C7 179.9(6) . . . . ?
N1 C1 C6 C5 -178.3(5) . . . . ?
C2 C1 C6 C5 0.6(8) . . . . ?
N1 C1 C6 C7 1.8(6) . . . . ?
C2 C1 C6 C7 -179.3(5) . . . . ?
C5 C6 C7 C8 179.0(6) . . . . ?
C1 C6 C7 C8 -1.2(6) . . . . ?
C5 C6 C7 C10 1.9(9) . . . . ?
C1 C6 C7 C10 -178.3(5) . . . . ?
C6 C7 C8 N1 0.1(6) . . . . ?
C10 C7 C8 N1 177.2(5) . . . . ?
C6 C7 C8 C9 -179.5(6) . . . . ?
C10 C7 C8 C9 -2.4(10) . . . . ?
C1 N1 C8 C7 1.1(6) . . . . ?
C1 N1 C8 C9 -179.3(5) . . . . ?
C8 C7 C10 C11 115.1(6) . . . . ?
C6 C7 C10 C11 -68.3(6) . . . . ?
C8 C7 C10 S1 -118.5(5) . . . . ?
C6 C7 C10 S1 58.0(6) . . . . ?
C17 S1 C10 C7 142.2(3) . . . . ?
C17 S1 C10 C11 -91.7(3) . . . . ?
C7 C10 C11 C16 -91.9(5) . . . . ?
S1 C10 C11 C16 145.0(4) . . . . ?
C7 C10 C11 C12 90.8(6) . . . . ?
S1 C10 C11 C12 -32.2(6) . . . . ?
C16 C11 C12 C13 1.9(8) . . . . ?
C10 C11 C12 C13 179.3(5) . . . . ?
C11 C12 C13 C14 -3.0(10) . . . . ?
C12 C13 C14 C15 2.3(12) . . . . ?
C13 C14 C15 C16 -0.8(12) . . . . ?
C12 C11 C16 C15 -0.4(8) . . . . ?
C10 C11 C16 C15 -177.8(5) . . . . ?
C12 C11 C16 Cl1 178.7(4) . . . . ?
C10 C11 C16 Cl1 1.3(7) . . . . ?
C14 C15 C16 C11 -0.2(10) . . . . ?
C14 C15 C16 Cl1 -179.3(6) . . . . ?
C10 S1 C17 C18 48.7(3) . . . . ?
C10 S1 C17 C24 169.0(3) . . . . ?
C10 S1 C17 C30 -73.8(4) . . . . ?
C24 C17 C18 C23 -51.4(6) . . . . ?
C30 C17 C18 C23 -174.3(4) . . . . ?
S1 C17 C18 C23 62.2(5) . . . . ?
C24 C17 C18 C19 132.4(5) . . . . ?
C30 C17 C18 C19 9.5(6) . . . . ?
S1 C17 C18 C19 -114.0(5) . . . . ?
C23 C18 C19 C20 -1.1(8) . . . . ?
C17 C18 C19 C20 175.2(5) . . . . ?
C18 C19 C20 C21 0.7(9) . . . . ?
C19 C20 C21 C22 -0.1(10) . . . . ?
C20 C21 C22 C23 0.0(9) . . . . ?
C21 C22 C23 C18 -0.5(8) . . . . ?
C19 C18 C23 C22 1.0(7) . . . . ?
C17 C18 C23 C22 -175.4(4) . . . . ?
C18 C17 C24 C29 161.4(4) . . . . ?
C30 C17 C24 C29 -74.6(5) . . . . ?
S1 C17 C24 C29 45.2(5) . . . . ?
C18 C17 C24 C25 -21.6(6) . . . . ?
C30 C17 C24 C25 102.4(5) . . . . ?
S1 C17 C24 C25 -137.9(4) . . . . ?
C29 C24 C25 C26 0.4(8) . . . . ?
C17 C24 C25 C26 -176.7(5) . . . . ?
C24 C25 C26 C27 -1.1(9) . . . . ?
C25 C26 C27 C28 0.7(10) . . . . ?
C26 C27 C28 C29 0.2(10) . . . . ?
C27 C28 C29 C24 -0.9(9) . . . . ?
C25 C24 C29 C28 0.6(8) . . . . ?
C17 C24 C29 C28 177.6(5) . . . . ?
C18 C17 C30 C35 -104.1(5) . . . . ?
C24 C17 C30 C35 130.4(5) . . . . ?
S1 C17 C30 C35 16.6(6) . . . . ?
C18 C17 C30 C31 74.0(5) . . . . ?
C24 C17 C30 C31 -51.5(5) . . . . ?
S1 C17 C30 C31 -165.3(4) . . . . ?
C35 C30 C31 C32 3.0(8) . . . . ?
C17 C30 C31 C32 -175.2(5) . . . . ?
C30 C31 C32 C33 -0.3(9) . . . . ?
C31 C32 C33 C34 -1.6(9) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C31 C30 C35 C34 -3.8(7) . . . . ?
C17 C30 C35 C34 174.3(5) . . . . ?
C33 C34 C35 C30 2.0(8) . . . . ?
C43 N2 C36 C37 178.4(5) . . . . ?
C43 N2 C36 C41 -1.1(5) . . . . ?
N2 C36 C37 C38 -179.6(5) . . . . ?
C41 C36 C37 C38 -0.2(8) . . . . ?
C36 C37 C38 C39 0.6(9) . . . . ?
C37 C38 C39 C40 -1.1(9) . . . . ?
C38 C39 C40 C41 1.0(8) . . . . ?
C39 C40 C41 C36 -0.6(7) . . . . ?
C39 C40 C41 C42 178.0(5) . . . . ?
N2 C36 C41 C40 179.7(4) . . . . ?
C37 C36 C41 C40 0.2(7) . . . . ?
N2 C36 C41 C42 0.8(5) . . . . ?
C37 C36 C41 C42 -178.8(5) . . . . ?
C40 C41 C42 C43 -178.8(5) . . . . ?
C36 C41 C42 C43 -0.2(5) . . . . ?
C40 C41 C42 C45 0.5(8) . . . . ?
C36 C41 C42 C45 179.1(4) . . . . ?
C41 C42 C43 N2 -0.5(5) . . . . ?
C45 C42 C43 N2 -179.8(4) . . . . ?
C41 C42 C43 C44 177.5(5) . . . . ?
C45 C42 C43 C44 -1.8(9) . . . . ?
C36 N2 C43 C42 1.0(6) . . . . ?
C36 N2 C43 C44 -177.3(5) . . . . ?
C43 C42 C45 C46 124.2(5) . . . . ?
C41 C42 C45 C46 -54.9(6) . . . . ?
C43 C42 C45 S2 -109.5(5) . . . . ?
C41 C42 C45 S2 71.3(5) . . . . ?
C52 S2 C45 C42 135.9(3) . . . . ?
C52 S2 C45 C46 -97.7(3) . . . . ?
C42 C45 C46 C51 -78.3(6) . . . . ?
S2 C45 C46 C51 156.6(4) . . . . ?
C42 C45 C46 C47 99.2(5) . . . . ?
S2 C45 C46 C47 -25.9(6) . . . . ?
C51 C46 C47 C48 0.1(8) . . . . ?
C45 C46 C47 C48 -177.4(5) . . . . ?
C46 C47 C48 C49 0.5(9) . . . . ?
C47 C48 C49 C50 -0.7(10) . . . . ?
C48 C49 C50 C51 0.2(10) . . . . ?
C49 C50 C51 C46 0.5(9) . . . . ?
C49 C50 C51 Cl2 -178.9(5) . . . . ?
C47 C46 C51 C50 -0.7(8) . . . . ?
C45 C46 C51 C50 177.0(5) . . . . ?
C47 C46 C51 Cl2 178.8(4) . . . . ?
C45 C46 C51 Cl2 -3.6(6) . . . . ?
C45 S2 C52 C53 43.7(4) . . . . ?
C45 S2 C52 C59 164.5(3) . . . . ?
C45 S2 C52 C65 -81.1(3) . . . . ?
C59 C52 C53 C54 131.4(5) . . . . ?
C65 C52 C53 C54 10.7(6) . . . . ?
S2 C52 C53 C54 -114.0(4) . . . . ?
C59 C52 C53 C58 -52.7(6) . . . . ?
C65 C52 C53 C58 -173.3(4) . . . . ?
S2 C52 C53 C58 62.0(5) . . . . ?
C58 C53 C54 C55 0.9(7) . . . . ?
C52 C53 C54 C55 176.9(5) . . . . ?
C53 C54 C55 C56 -0.2(8) . . . . ?
C54 C55 C56 C57 -0.8(9) . . . . ?
C55 C56 C57 C58 1.0(9) . . . . ?
C56 C57 C58 C53 -0.2(9) . . . . ?
C54 C53 C58 C57 -0.8(7) . . . . ?
C52 C53 C58 C57 -176.9(5) . . . . ?
C53 C52 C59 C60 -16.5(6) . . . . ?
C65 C52 C59 C60 107.8(5) . . . . ?
S2 C52 C59 C60 -133.3(4) . . . . ?
C53 C52 C59 C64 168.4(4) . . . . ?
C65 C52 C59 C64 -67.3(5) . . . . ?
S2 C52 C59 C64 51.7(5) . . . . ?
C64 C59 C60 C61 0.2(7) . . . . ?
C52 C59 C60 C61 -175.0(5) . . . . ?
C59 C60 C61 C62 -1.7(9) . . . . ?
C60 C61 C62 C63 2.2(9) . . . . ?
C61 C62 C63 C64 -1.2(9) . . . . ?
C62 C63 C64 C59 -0.3(9) . . . . ?
C60 C59 C64 C63 0.8(8) . . . . ?
C52 C59 C64 C63 176.2(5) . . . . ?
C53 C52 C65 C70 -119.5(5) . . . . ?
C59 C52 C65 C70 115.7(5) . . . . ?
S2 C52 C65 C70 2.5(6) . . . . ?
C53 C52 C65 C66 61.5(5) . . . . ?
C59 C52 C65 C66 -63.4(5) . . . . ?
S2 C52 C65 C66 -176.6(3) . . . . ?
C70 C65 C66 C67 -0.1(7) . . . . ?
C52 C65 C66 C67 179.0(5) . . . . ?
C65 C66 C67 C68 -1.3(8) . . . . ?
C66 C67 C68 C69 1.2(9) . . . . ?
C67 C68 C69 C70 0.2(9) . . . . ?
C66 C65 C70 C69 1.6(7) . . . . ?
C52 C65 C70 C69 -177.5(5) . . . . ?
C68 C69 C70 C65 -1.6(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 Cl4 0.93 2.94 3.717(10) 142.3 3_545
C10 H10 Cl1 0.98 2.56 3.047(5) 110.6 .
C9 H9B S2 0.96 3.03 3.980(6) 171.9 4_456
C9 H9A Cl1 0.96 2.80 3.510(6) 131.5 .
C15 H15 Cl4 0.93 2.94 3.717(10) 142.3 3_545
C10 H10 Cl1 0.98 2.56 3.047(5) 110.6 .
C9 H9B S2 0.96 3.03 3.980(6) 171.9 4_456
C9 H9A Cl1 0.96 2.80 3.510(6) 131.5 .
C15 H15 Cl4 0.93 2.94 3.717(10) 142.3 3_545
C10 H10 Cl1 0.98 2.56 3.047(5) 110.6 .
C9 H9A Cl1 0.96 2.80 3.510(6) 131.5 .
C9 H9A Cl1 0.96 2.80 3.510(6) 131.5 .
C9 H9B S2 0.96 3.03 3.980(6) 171.9 4_456
C10 H10 Cl1 0.98 2.56 3.047(5) 110.6 .
C15 H15 Cl4 0.93 2.94 3.717(10) 142.3 3_545
C9 H9A Cl1 0.96 2.80 3.510(6) 131.5 .
C9 H9B S2 0.96 3.03 3.980(6) 171.9 4_456
C10 H10 Cl1 0.98 2.56 3.047(5) 110.6 .
C15 H15 Cl4 0.93 2.94 3.717(10) 142.3 3_545

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-4



