# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1435526'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-01-23 downloaded from the CCDC.
;

_audit_creation_date             2015-11-06T10:09:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_formula_moiety         'C44 H26 S2'
_chemical_formula_sum            'C44 H26 S2'
_chemical_formula_weight         618.77

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4125(2)
_cell_length_b                   12.7310(3)
_cell_length_c                   12.7806(3)
_cell_angle_alpha                79.0930(10)
_cell_angle_beta                 72.6340(10)
_cell_angle_gamma                73.8340(10)
_cell_volume                     1542.61(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2847
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      22.14
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  0.984

#------------------------------- Remark -------------------------------------#
# SADABS output:                                                             #
# Estimated minimum and maximum transmission:  0.6964  0.7456                #
# The ratio of these values is more reliable than their absolute values!     #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_orient_matrix_ub_11      -0.104847
_diffrn_orient_matrix_ub_12      0.007793
_diffrn_orient_matrix_ub_13      0.018301
_diffrn_orient_matrix_ub_21      0.014602
_diffrn_orient_matrix_ub_22      -0.057117
_diffrn_orient_matrix_ub_23      0.017174
_diffrn_orient_matrix_ub_31      0.057318
_diffrn_orient_matrix_ub_32      0.028806
_diffrn_orient_matrix_ub_33      0.029101
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_number            25897
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.677
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             7007
_reflns_number_gt                5902
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+0.4977P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7007
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.21661(15) 0.32148(12) 0.24536(12) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.09648(15) 0.41762(12) 0.22241(13) 0.0201(3) Uani 1 1 d . . . . .
C3 C 0.08683(17) 0.48238(13) 0.12350(13) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.1576 0.4695 0.0594 0.028 Uiso 1 1 calc R U . . .
C4 C -0.03171(17) 0.56742(13) 0.12225(14) 0.0259(3) Uani 1 1 d . . . . .
H4 H -0.0395 0.6117 0.0566 0.031 Uiso 1 1 calc R U . . .
C5 C -0.13788(17) 0.58652(13) 0.21783(14) 0.0265(3) Uani 1 1 d . . . . .
H5 H -0.2161 0.6433 0.2155 0.032 Uiso 1 1 calc R U . . .
C6 C -0.12807(17) 0.52127(12) 0.31730(14) 0.0239(3) Uani 1 1 d . . . . .
H6 H -0.1994 0.5338 0.3812 0.029 Uiso 1 1 calc R U . . .
C7 C -0.00977(16) 0.43703(12) 0.31933(13) 0.0201(3) Uani 1 1 d . . . . .
C8 C 0.03014(15) 0.35793(11) 0.41101(13) 0.0194(3) Uani 1 1 d . . . . .
C9 C -0.03754(15) 0.34550(12) 0.52293(12) 0.0195(3) Uani 1 1 d . . . . .
H9 H -0.1238 0.3907 0.5512 0.023 Uiso 1 1 calc R U . . .
C10 C 0.02874(15) 0.26281(12) 0.59117(12) 0.0178(3) Uani 1 1 d . . . . .
C11 C -0.01502(15) 0.23126(12) 0.71081(12) 0.0187(3) Uani 1 1 d . . . . .
C12 C -0.13745(16) 0.27066(13) 0.78874(13) 0.0232(3) Uani 1 1 d . . . . .
H12 H -0.2087 0.325 0.7676 0.028 Uiso 1 1 calc R U . . .
C13 C -0.15075(17) 0.22698(14) 0.89870(14) 0.0268(3) Uani 1 1 d . . . . .
H13 H -0.2325 0.2514 0.9514 0.032 Uiso 1 1 calc R U . . .
C14 C -0.04362(17) 0.14754(14) 0.93069(13) 0.0262(3) Uani 1 1 d . . . . .
H14 H -0.0532 0.1211 1.0049 0.031 Uiso 1 1 calc R U . . .
C15 C 0.07844(16) 0.10676(13) 0.85288(13) 0.0229(3) Uani 1 1 d . . . . .
H15 H 0.1498 0.053 0.8746 0.027 Uiso 1 1 calc R U . . .
C16 C 0.09153(15) 0.14786(12) 0.74240(12) 0.0188(3) Uani 1 1 d . . . . .
C17 C 0.21238(14) 0.11444(12) 0.64042(12) 0.0176(3) Uani 1 1 d . . . . .
C18 C 0.15995(15) 0.19488(11) 0.54876(12) 0.0180(3) Uani 1 1 d . . . . .
C19 C 0.22684(15) 0.20678(11) 0.43677(12) 0.0187(3) Uani 1 1 d . . . . .
H19 H 0.3127 0.1613 0.4083 0.022 Uiso 1 1 calc R U . . .
C20 C 0.16089(15) 0.28893(12) 0.36919(12) 0.0185(3) Uani 1 1 d . . . . .
C21 C 0.23796(15) 0.22678(12) 0.17911(12) 0.0181(3) Uani 1 1 d . . . . .
C22 C 0.15081(16) 0.15363(13) 0.21714(13) 0.0227(3) Uani 1 1 d . . . . .
H22 H 0.083 0.1626 0.2835 0.027 Uiso 1 1 calc R U . . .
C23 C 0.16235(17) 0.06840(13) 0.15917(14) 0.0263(3) Uani 1 1 d . . . . .
H23 H 0.1023 0.0217 0.1862 0.032 Uiso 1 1 calc R U . . .
C24 C 0.26399(18) 0.05300(14) 0.06054(14) 0.0273(4) Uani 1 1 d . . . . .
H24 H 0.2738 -0.0051 0.022 0.033 Uiso 1 1 calc R U . . .
C25 C 0.35062(17) 0.12468(14) 0.01999(13) 0.0265(3) Uani 1 1 d . . . . .
H25 H 0.4181 0.1151 -0.0464 0.032 Uiso 1 1 calc R U . . .
C26 C 0.33738(16) 0.21177(12) 0.07843(12) 0.0212(3) Uani 1 1 d . . . . .
C27 C 0.44711(17) 0.36487(12) 0.12480(14) 0.0242(3) Uani 1 1 d . . . . .
C28 C 0.55548(18) 0.41729(14) 0.10702(16) 0.0324(4) Uani 1 1 d . . . . .
H28 H 0.623 0.4151 0.0401 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5626(2) 0.47198(14) 0.18786(18) 0.0378(5) Uani 1 1 d . . . . .
H29 H 0.6337 0.5074 0.1751 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4634(2) 0.47378(14) 0.28795(17) 0.0368(4) Uani 1 1 d . . . . .
H30 H 0.4682 0.5098 0.3431 0.044 Uiso 1 1 calc R U . . .
C31 C 0.35656(18) 0.42176(13) 0.30599(15) 0.0291(4) Uani 1 1 d . . . . .
H31 H 0.2907 0.4232 0.3737 0.035 Uiso 1 1 calc R U . . .
C32 C 0.34536(16) 0.36714(12) 0.22488(13) 0.0213(3) Uani 1 1 d . . . . .
C33 C 0.22570(15) -0.00613(12) 0.62634(12) 0.0188(3) Uani 1 1 d . . . . .
C34 C 0.15577(15) -0.03164(12) 0.56038(13) 0.0217(3) Uani 1 1 d . . . . .
H34 H 0.1076 0.0252 0.5191 0.026 Uiso 1 1 calc R U . . .
C35 C 0.15627(17) -0.13975(13) 0.55481(14) 0.0271(3) Uani 1 1 d . . . . .
H35 H 0.1087 -0.1544 0.5102 0.033 Uiso 1 1 calc R U . . .
C36 C 0.22746(18) -0.22566(13) 0.61558(15) 0.0309(4) Uani 1 1 d . . . . .
H36 H 0.2257 -0.2979 0.6138 0.037 Uiso 1 1 calc R U . . .
C37 C 0.30093(18) -0.20290(13) 0.67881(15) 0.0308(4) Uani 1 1 d . . . . .
H37 H 0.3508 -0.2604 0.7183 0.037 Uiso 1 1 calc R U . . .
C38 C 0.30108(16) -0.09434(13) 0.68404(13) 0.0235(3) Uani 1 1 d . . . . .
C39 C 0.43202(16) 0.05266(14) 0.71032(13) 0.0248(3) Uani 1 1 d . . . . .
C40 C 0.54896(17) 0.07356(17) 0.72712(15) 0.0344(4) Uani 1 1 d . . . . .
H40 H 0.6039 0.0199 0.766 0.041 Uiso 1 1 calc R U . . .
C41 C 0.58323(19) 0.17304(19) 0.68649(17) 0.0408(5) Uani 1 1 d . . . . .
H41 H 0.6589 0.1878 0.7002 0.049 Uiso 1 1 calc R U . . .
C42 C 0.50401(19) 0.25121(16) 0.62487(16) 0.0362(4) Uani 1 1 d . . . . .
H42 H 0.5282 0.3177 0.5953 0.043 Uiso 1 1 calc R U . . .
C43 C 0.38875(17) 0.23020(14) 0.60734(14) 0.0266(3) Uani 1 1 d . . . . .
H43 H 0.3372 0.283 0.5652 0.032 Uiso 1 1 calc R U . . .
C44 C 0.34811(15) 0.13184(13) 0.65139(12) 0.0207(3) Uani 1 1 d . . . . .
S1 S 0.44809(4) 0.30062(4) 0.01415(3) 0.02916(12) Uani 1 1 d . . . . .
S2 S 0.39996(4) -0.07770(4) 0.76742(3) 0.03022(12) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C21 1.531(2) . ?
C1 C20 1.533(2) . ?
C1 C32 1.540(2) . ?
C1 C2 1.543(2) . ?
C2 C3 1.387(2) . ?
C2 C7 1.402(2) . ?
C3 C4 1.399(2) . ?
C3 H3 0.93 . ?
C4 C5 1.389(2) . ?
C4 H4 0.93 . ?
C5 C6 1.396(2) . ?
C5 H5 0.93 . ?
C6 C7 1.393(2) . ?
C6 H6 0.93 . ?
C7 C8 1.473(2) . ?
C8 C9 1.394(2) . ?
C8 C20 1.410(2) . ?
C9 C10 1.397(2) . ?
C9 H9 0.93 . ?
C10 C18 1.409(2) . ?
C10 C11 1.470(2) . ?
C11 C12 1.394(2) . ?
C11 C16 1.404(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.93 . ?
C13 C14 1.386(2) . ?
C13 H13 0.93 . ?
C14 C15 1.395(2) . ?
C14 H14 0.93 . ?
C15 C16 1.390(2) . ?
C15 H15 0.93 . ?
C16 C17 1.548(2) . ?
C17 C18 1.528(2) . ?
C17 C44 1.540(2) . ?
C17 C33 1.542(2) . ?
C18 C19 1.392(2) . ?
C19 C20 1.387(2) . ?
C19 H19 0.93 . ?
C21 C26 1.397(2) . ?
C21 C22 1.401(2) . ?
C22 C23 1.385(2) . ?
C22 H22 0.93 . ?
C23 C24 1.389(2) . ?
C23 H23 0.93 . ?
C24 C25 1.384(2) . ?
C24 H24 0.93 . ?
C25 C26 1.405(2) . ?
C25 H25 0.93 . ?
C26 S1 1.7585(15) . ?
C27 C32 1.395(2) . ?
C27 C28 1.407(2) . ?
C27 S1 1.7589(17) . ?
C28 C29 1.380(3) . ?
C28 H28 0.93 . ?
C29 C30 1.383(3) . ?
C29 H29 0.93 . ?
C30 C31 1.388(2) . ?
C30 H30 0.93 . ?
C31 C32 1.401(2) . ?
C31 H31 0.93 . ?
C33 C34 1.396(2) . ?
C33 C38 1.401(2) . ?
C34 C35 1.390(2) . ?
C34 H34 0.93 . ?
C35 C36 1.385(2) . ?
C35 H35 0.93 . ?
C36 C37 1.380(3) . ?
C36 H36 0.93 . ?
C37 C38 1.397(2) . ?
C37 H37 0.93 . ?
C38 S2 1.7614(17) . ?
C39 C40 1.399(2) . ?
C39 C44 1.401(2) . ?
C39 S2 1.7615(17) . ?
C40 C41 1.376(3) . ?
C40 H40 0.93 . ?
C41 C42 1.388(3) . ?
C41 H41 0.93 . ?
C42 C43 1.387(2) . ?
C42 H42 0.93 . ?
C43 C44 1.397(2) . ?
C43 H43 0.93 . ?

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
C21 C1 C20 111.06(11) . . ?
C21 C1 C32 114.69(12) . . ?
C20 C1 C32 110.02(12) . . ?
C21 C1 C2 110.89(12) . . ?
C20 C1 C2 100.96(12) . . ?
C32 C1 C2 108.32(11) . . ?
C3 C2 C7 120.88(14) . . ?
C3 C2 C1 128.32(14) . . ?
C7 C2 C1 110.79(13) . . ?
C2 C3 C4 118.57(15) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.84(15) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.54(15) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 118.92(15) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 120.25(14) . . ?
C6 C7 C8 130.90(14) . . ?
C2 C7 C8 108.85(13) . . ?
C9 C8 C20 120.61(14) . . ?
C9 C8 C7 130.92(13) . . ?
C20 C8 C7 108.46(13) . . ?
C8 C9 C10 117.66(13) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C9 C10 C18 121.31(13) . . ?
C9 C10 C11 130.13(13) . . ?
C18 C10 C11 108.55(13) . . ?
C12 C11 C16 120.69(14) . . ?
C12 C11 C10 130.59(14) . . ?
C16 C11 C10 108.72(13) . . ?
C13 C12 C11 118.59(15) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C12 120.82(15) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.82(15) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 118.84(15) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C11 120.17(14) . . ?
C15 C16 C17 129.14(13) . . ?
C11 C16 C17 110.69(13) . . ?
C18 C17 C44 111.93(12) . . ?
C18 C17 C33 111.87(12) . . ?
C44 C17 C33 111.83(11) . . ?
C18 C17 C16 100.76(11) . . ?
C44 C17 C16 110.86(11) . . ?
C33 C17 C16 109.05(11) . . ?
C19 C18 C10 120.94(14) . . ?
C19 C18 C17 127.86(13) . . ?
C10 C18 C17 111.18(12) . . ?
C20 C19 C18 117.65(13) . . ?
C20 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
C19 C20 C8 121.82(14) . . ?
C19 C20 C1 127.19(13) . . ?
C8 C20 C1 110.94(13) . . ?
C26 C21 C22 117.34(13) . . ?
C26 C21 C1 123.09(13) . . ?
C22 C21 C1 119.50(13) . . ?
C23 C22 C21 122.16(14) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 119.75(14) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.51(14) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.49(15) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.71(14) . . ?
C21 C26 S1 123.52(12) . . ?
C25 C26 S1 115.73(12) . . ?
C32 C27 C28 120.34(16) . . ?
C32 C27 S1 123.55(12) . . ?
C28 C27 S1 116.10(14) . . ?
C29 C28 C27 120.65(17) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.62(16) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 119.90(17) . . ?
C29 C30 H30 120 . . ?
C31 C30 H30 120 . . ?
C30 C31 C32 121.76(17) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C27 C32 C31 117.71(14) . . ?
C27 C32 C1 122.84(13) . . ?
C31 C32 C1 119.23(14) . . ?
C34 C33 C38 117.27(14) . . ?
C34 C33 C17 120.97(13) . . ?
C38 C33 C17 121.65(13) . . ?
C35 C34 C33 121.71(15) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C36 C35 C34 120.11(16) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.32(15) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.60(15) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.92(15) . . ?
C37 C38 S2 115.63(12) . . ?
C33 C38 S2 123.45(12) . . ?
C40 C39 C44 120.92(16) . . ?
C40 C39 S2 115.62(13) . . ?
C44 C39 S2 123.46(12) . . ?
C41 C40 C39 120.44(17) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 119.51(16) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 120.06(18) . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
C42 C43 C44 121.70(17) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C39 117.28(14) . . ?
C43 C44 C17 120.93(14) . . ?
C39 C44 C17 121.71(14) . . ?
C26 S1 C27 102.62(7) . . ?
C38 S2 C39 101.16(7) . . ?

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
C21 C1 C2 C3 -63.02(19) . . . . ?
C20 C1 C2 C3 179.23(14) . . . . ?
C32 C1 C2 C3 63.67(19) . . . . ?
C21 C1 C2 C7 118.51(13) . . . . ?
C20 C1 C2 C7 0.76(15) . . . . ?
C32 C1 C2 C7 -114.80(13) . . . . ?
C7 C2 C3 C4 -0.3(2) . . . . ?
C1 C2 C3 C4 -178.63(14) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C5 C6 C7 C2 -0.9(2) . . . . ?
C5 C6 C7 C8 178.51(15) . . . . ?
C3 C2 C7 C6 0.8(2) . . . . ?
C1 C2 C7 C6 179.45(13) . . . . ?
C3 C2 C7 C8 -178.65(13) . . . . ?
C1 C2 C7 C8 -0.04(16) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C2 C7 C8 C9 178.05(15) . . . . ?
C6 C7 C8 C20 179.80(15) . . . . ?
C2 C7 C8 C20 -0.78(16) . . . . ?
C20 C8 C9 C10 0.0(2) . . . . ?
C7 C8 C9 C10 -178.71(14) . . . . ?
C8 C9 C10 C18 0.6(2) . . . . ?
C8 C9 C10 C11 179.07(14) . . . . ?
C9 C10 C11 C12 3.9(3) . . . . ?
C18 C10 C11 C12 -177.48(15) . . . . ?
C9 C10 C11 C16 -175.99(14) . . . . ?
C18 C10 C11 C16 2.67(16) . . . . ?
C16 C11 C12 C13 1.2(2) . . . . ?
C10 C11 C12 C13 -178.69(15) . . . . ?
C11 C12 C13 C14 1.3(2) . . . . ?
C12 C13 C14 C15 -2.1(2) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C14 C15 C16 C11 1.9(2) . . . . ?
C14 C15 C16 C17 -177.76(14) . . . . ?
C12 C11 C16 C15 -2.7(2) . . . . ?
C10 C11 C16 C15 177.13(13) . . . . ?
C12 C11 C16 C17 176.95(13) . . . . ?
C10 C11 C16 C17 -3.19(16) . . . . ?
C15 C16 C17 C18 -177.96(15) . . . . ?
C11 C16 C17 C18 2.39(15) . . . . ?
C15 C16 C17 C44 -59.33(19) . . . . ?
C11 C16 C17 C44 121.02(13) . . . . ?
C15 C16 C17 C33 64.22(19) . . . . ?
C11 C16 C17 C33 -115.44(13) . . . . ?
C9 C10 C18 C19 -1.1(2) . . . . ?
C11 C10 C18 C19 -179.95(13) . . . . ?
C9 C10 C18 C17 177.70(12) . . . . ?
C11 C10 C18 C17 -1.10(16) . . . . ?
C44 C17 C18 C19 60.19(18) . . . . ?
C33 C17 C18 C19 -66.22(18) . . . . ?
C16 C17 C18 C19 178.04(14) . . . . ?
C44 C17 C18 C10 -118.56(13) . . . . ?
C33 C17 C18 C10 115.03(13) . . . . ?
C16 C17 C18 C10 -0.71(15) . . . . ?
C10 C18 C19 C20 1.1(2) . . . . ?
C17 C18 C19 C20 -177.51(13) . . . . ?
C18 C19 C20 C8 -0.6(2) . . . . ?
C18 C19 C20 C1 176.71(13) . . . . ?
C9 C8 C20 C19 0.0(2) . . . . ?
C7 C8 C20 C19 179.00(13) . . . . ?
C9 C8 C20 C1 -177.67(13) . . . . ?
C7 C8 C20 C1 1.30(16) . . . . ?
C21 C1 C20 C19 63.58(18) . . . . ?
C32 C1 C20 C19 -64.50(18) . . . . ?
C2 C1 C20 C19 -178.79(14) . . . . ?
C21 C1 C20 C8 -118.88(13) . . . . ?
C32 C1 C20 C8 113.04(13) . . . . ?
C2 C1 C20 C8 -1.25(15) . . . . ?
C20 C1 C21 C26 -151.44(14) . . . . ?
C32 C1 C21 C26 -25.9(2) . . . . ?
C2 C1 C21 C26 97.16(16) . . . . ?
C20 C1 C21 C22 31.55(18) . . . . ?
C32 C1 C21 C22 157.06(13) . . . . ?
C2 C1 C21 C22 -79.86(17) . . . . ?
C26 C21 C22 C23 0.9(2) . . . . ?
C1 C21 C22 C23 178.04(14) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
C22 C23 C24 C25 -1.5(2) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C22 C21 C26 C25 -1.6(2) . . . . ?
C1 C21 C26 C25 -178.70(14) . . . . ?
C22 C21 C26 S1 175.95(12) . . . . ?
C1 C21 C26 S1 -1.1(2) . . . . ?
C24 C25 C26 C21 0.9(2) . . . . ?
C24 C25 C26 S1 -176.89(13) . . . . ?
C32 C27 C28 C29 -0.2(2) . . . . ?
S1 C27 C28 C29 178.72(13) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C28 C27 C32 C31 -0.8(2) . . . . ?
S1 C27 C32 C31 -179.64(12) . . . . ?
C28 C27 C32 C1 173.79(14) . . . . ?
S1 C27 C32 C1 -5.1(2) . . . . ?
C30 C31 C32 C27 1.0(2) . . . . ?
C30 C31 C32 C1 -173.71(15) . . . . ?
C21 C1 C32 C27 29.20(19) . . . . ?
C20 C1 C32 C27 155.25(14) . . . . ?
C2 C1 C32 C27 -95.25(16) . . . . ?
C21 C1 C32 C31 -156.32(13) . . . . ?
C20 C1 C32 C31 -30.28(18) . . . . ?
C2 C1 C32 C31 79.22(17) . . . . ?
C18 C17 C33 C34 -19.11(19) . . . . ?
C44 C17 C33 C34 -145.57(14) . . . . ?
C16 C17 C33 C34 91.47(16) . . . . ?
C18 C17 C33 C38 164.82(13) . . . . ?
C44 C17 C33 C38 38.36(19) . . . . ?
C16 C17 C33 C38 -84.60(16) . . . . ?
C38 C33 C34 C35 2.3(2) . . . . ?
C17 C33 C34 C35 -173.97(14) . . . . ?
C33 C34 C35 C36 0.0(2) . . . . ?
C34 C35 C36 C37 -1.9(3) . . . . ?
C35 C36 C37 C38 1.6(3) . . . . ?
C36 C37 C38 C33 0.7(3) . . . . ?
C36 C37 C38 S2 -179.71(13) . . . . ?
C34 C33 C38 C37 -2.6(2) . . . . ?
C17 C33 C38 C37 173.63(14) . . . . ?
C34 C33 C38 S2 177.86(11) . . . . ?
C17 C33 C38 S2 -5.9(2) . . . . ?
C44 C39 C40 C41 0.4(3) . . . . ?
S2 C39 C40 C41 -179.68(14) . . . . ?
C39 C40 C41 C42 -2.5(3) . . . . ?
C40 C41 C42 C43 1.9(3) . . . . ?
C41 C42 C43 C44 0.7(3) . . . . ?
C42 C43 C44 C39 -2.7(2) . . . . ?
C42 C43 C44 C17 174.15(15) . . . . ?
C40 C39 C44 C43 2.1(2) . . . . ?
S2 C39 C44 C43 -177.75(12) . . . . ?
C40 C39 C44 C17 -174.72(14) . . . . ?
S2 C39 C44 C17 5.4(2) . . . . ?
C18 C17 C44 C43 18.77(19) . . . . ?
C33 C17 C44 C43 145.19(14) . . . . ?
C16 C17 C44 C43 -92.88(16) . . . . ?
C18 C17 C44 C39 -164.51(13) . . . . ?
C33 C17 C44 C39 -38.09(19) . . . . ?
C16 C17 C44 C39 83.85(16) . . . . ?
C21 C26 S1 C27 21.79(15) . . . . ?
C25 C26 S1 C27 -160.52(12) . . . . ?
C32 C27 S1 C26 -18.65(15) . . . . ?
C28 C27 S1 C26 162.43(12) . . . . ?
C37 C38 S2 C39 157.13(13) . . . . ?
C33 C38 S2 C39 -23.29(15) . . . . ?
C40 C39 S2 C38 -156.30(13) . . . . ?
C44 C39 S2 C38 23.58(15) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1435527'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-01-23 downloaded from the CCDC.
;

_audit_creation_date             2015-11-06T10:19:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         ' 	C44 H26 O4 S2, 2(C H Cl3)'
_chemical_formula_sum            'C46 H28 Cl6 O4 S2'
_chemical_formula_weight         921.5
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5650(9)
_cell_length_b                   14.5906(15)
_cell_length_c                   14.7930(15)
_cell_angle_alpha                83.042(5)
_cell_angle_beta                 69.919(4)
_cell_angle_gamma                76.494(4)
_cell_volume                     2080.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.41
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  0.962

#------------------------------- Remark -------------------------------------#
# SADABS output:                                                             #
# Estimated minimum and maximum transmission:  0.6995  0.7456                #
# The ratio of these values is more reliable than their absolute values!     #
#----------------------------------------------------------------------------#



#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_orient_matrix_ub_11      -0.027353
_diffrn_orient_matrix_ub_12      -0.043936
_diffrn_orient_matrix_ub_13      0.057319
_diffrn_orient_matrix_ub_21      0.035596
_diffrn_orient_matrix_ub_22      -0.054606
_diffrn_orient_matrix_ub_23      -0.043035
_diffrn_orient_matrix_ub_31      0.092687
_diffrn_orient_matrix_ub_32      -0.008137
_diffrn_orient_matrix_ub_33      0.007311
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.038
_diffrn_reflns_number            28376
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             9485
_reflns_number_gt                7746
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+2.0311P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9485
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.103

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8801(2) 0.26081(15) 0.62318(16) 0.0134(4) Uani 1 1 d . . . . .
C2 C 1.0217(2) 0.25024(15) 0.54378(16) 0.0138(4) Uani 1 1 d . . . . .
C3 C 1.0506(2) 0.25007(16) 0.44481(17) 0.0168(4) Uani 1 1 d . . . . .
H3 H 0.9802 0.2563 0.4188 0.02 Uiso 1 1 calc R U . . .
C4 C 1.1875(2) 0.24034(16) 0.38517(17) 0.0182(5) Uani 1 1 d . . . . .
H4 H 1.2086 0.241 0.3187 0.022 Uiso 1 1 calc R U . . .
C5 C 1.2932(2) 0.22953(16) 0.42479(17) 0.0172(5) Uani 1 1 d . . . . .
H5 H 1.3841 0.2216 0.3843 0.021 Uiso 1 1 calc R U . . .
C6 C 1.2644(2) 0.23045(16) 0.52378(17) 0.0165(4) Uani 1 1 d . . . . .
H6 H 1.3348 0.2237 0.5498 0.02 Uiso 1 1 calc R U . . .
C7 C 1.1270(2) 0.24170(15) 0.58332(16) 0.0145(4) Uani 1 1 d . . . . .
C8 C 1.0661(2) 0.24756(15) 0.68825(16) 0.0142(4) Uani 1 1 d . . . . .
C9 C 1.1291(2) 0.24376(16) 0.75820(17) 0.0160(4) Uani 1 1 d . . . . .
H9 H 1.2239 0.2375 0.7414 0.019 Uiso 1 1 calc R U . . .
C10 C 1.0441(2) 0.24973(15) 0.85388(17) 0.0150(4) Uani 1 1 d . . . . .
C11 C 1.0782(2) 0.24564(15) 0.94317(17) 0.0164(4) Uani 1 1 d . . . . .
C12 C 1.2048(3) 0.23830(16) 0.95714(18) 0.0203(5) Uani 1 1 d . . . . .
H12 H 1.2855 0.2359 0.9049 0.024 Uiso 1 1 calc R U . . .
C13 C 1.2073(3) 0.23461(17) 1.05107(19) 0.0241(5) Uani 1 1 d . . . . .
H13 H 1.2906 0.2289 1.0617 0.029 Uiso 1 1 calc R U . . .
C14 C 1.0859(3) 0.23936(19) 1.1293(2) 0.0274(6) Uani 1 1 d . . . . .
H14 H 1.0897 0.2366 1.1916 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9590(3) 0.24826(18) 1.11588(19) 0.0240(5) Uani 1 1 d . . . . .
H15 H 0.8783 0.2521 1.1682 0.029 Uiso 1 1 calc R U . . .
C16 C 0.9564(2) 0.25119(15) 1.02230(17) 0.0167(4) Uani 1 1 d . . . . .
C17 C 0.8308(2) 0.26277(16) 0.98805(16) 0.0156(4) Uani 1 1 d . . . . .
C18 C 0.9006(2) 0.25971(15) 0.87876(16) 0.0142(4) Uani 1 1 d . . . . .
C19 C 0.8369(2) 0.26481(15) 0.80916(17) 0.0156(4) Uani 1 1 d . . . . .
H19 H 0.7419 0.272 0.8259 0.019 Uiso 1 1 calc R U . . .
C20 C 0.9216(2) 0.25861(15) 0.71410(16) 0.0139(4) Uani 1 1 d . . . . .
C21 C 0.7894(2) 0.35690(15) 0.61000(16) 0.0145(4) Uani 1 1 d . . . . .
C22 C 0.8497(2) 0.43530(17) 0.57563(18) 0.0206(5) Uani 1 1 d . . . . .
H22 H 0.9446 0.4278 0.5597 0.025 Uiso 1 1 calc R U . . .
C23 C 0.7719(3) 0.52412(18) 0.5646(2) 0.0276(6) Uani 1 1 d . . . . .
H23 H 0.815 0.5751 0.5426 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6304(3) 0.53759(19) 0.5861(2) 0.0345(7) Uani 1 1 d . . . . .
H24 H 0.5787 0.5971 0.5778 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5675(3) 0.46179(19) 0.6198(2) 0.0318(6) Uani 1 1 d . . . . .
H25 H 0.4729 0.4695 0.6339 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6465(2) 0.37331(17) 0.63271(18) 0.0196(5) Uani 1 1 d . . . . .
C27 C 0.6752(2) 0.18002(17) 0.64945(17) 0.0189(5) Uani 1 1 d . . . . .
C28 C 0.6215(3) 0.10075(18) 0.6529(2) 0.0261(6) Uani 1 1 d . . . . .
H28 H 0.5273 0.1065 0.6664 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7088(3) 0.01369(18) 0.6360(2) 0.0289(6) Uani 1 1 d . . . . .
H29 H 0.674 -0.0398 0.6382 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8490(3) 0.00636(17) 0.6157(2) 0.0256(5) Uani 1 1 d . . . . .
H30 H 0.9079 -0.0525 0.6054 0.031 Uiso 1 1 calc R U . . .
C31 C 0.9023(2) 0.08589(16) 0.61062(18) 0.0198(5) Uani 1 1 d . . . . .
H31 H 0.9967 0.0796 0.5958 0.024 Uiso 1 1 calc R U . . .
C32 C 0.8164(2) 0.17548(16) 0.62737(16) 0.0150(4) Uani 1 1 d . . . . .
C33 C 0.7393(2) 0.36029(16) 1.01515(17) 0.0172(5) Uani 1 1 d . . . . .
C34 C 0.7866(3) 0.43987(17) 0.96372(18) 0.0227(5) Uani 1 1 d . . . . .
H34 H 0.8694 0.4317 0.913 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7122(3) 0.53053(18) 0.9871(2) 0.0283(6) Uani 1 1 d . . . . .
H35 H 0.7457 0.5821 0.9521 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5883(3) 0.54489(19) 1.0623(2) 0.0297(6) Uani 1 1 d . . . . .
H36 H 0.5392 0.6058 1.0779 0.036 Uiso 1 1 calc R U . . .
C37 C 0.5384(3) 0.46807(19) 1.11412(19) 0.0260(6) Uani 1 1 d . . . . .
H37 H 0.4552 0.4769 1.1645 0.031 Uiso 1 1 calc R U . . .
C38 C 0.6141(2) 0.37717(18) 1.08999(17) 0.0199(5) Uani 1 1 d . . . . .
C39 C 0.6314(3) 0.18390(18) 1.09495(18) 0.0226(5) Uani 1 1 d . . . . .
C40 C 0.5688(3) 0.1054(2) 1.1227(2) 0.0360(7) Uani 1 1 d . . . . .
H40 H 0.4821 0.1106 1.1692 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6366(4) 0.0208(2) 1.0806(3) 0.0433(8) Uani 1 1 d . . . . .
H41 H 0.5957 -0.0315 1.0981 0.052 Uiso 1 1 calc R U . . .
C42 C 0.7665(4) 0.0139(2) 1.0119(2) 0.0390(7) Uani 1 1 d . . . . .
H42 H 0.8133 -0.0436 0.9845 0.047 Uiso 1 1 calc R U . . .
C43 C 0.8266(3) 0.09139(18) 0.9839(2) 0.0279(6) Uani 1 1 d . . . . .
H43 H 0.9133 0.0855 0.9373 0.033 Uiso 1 1 calc R U . . .
C44 C 0.7595(2) 0.17913(17) 1.02412(17) 0.0191(5) Uani 1 1 d . . . . .
C45 C 1.1521(3) 0.5074(2) 0.7093(2) 0.0335(6) Uani 1 1 d . . . . .
H45 H 1.2001 0.4536 0.6683 0.04 Uiso 1 1 calc R U . . .
C46 C 1.2556(3) -0.0830(2) 0.6829(2) 0.0346(7) Uani 1 1 d . . . . .
H46 H 1.3035 -0.1313 0.7186 0.042 Uiso 1 1 calc R U . . .
O1 O 0.44362(18) 0.29323(14) 0.64695(16) 0.0326(5) Uani 1 1 d . . . . .
O2 O 0.51533(19) 0.28561(14) 0.78966(14) 0.0308(4) Uani 1 1 d . . . . .
O3 O 0.40038(19) 0.30033(16) 1.17733(15) 0.0347(5) Uani 1 1 d . . . . .
O4 O 0.58702(19) 0.27189(14) 1.24804(13) 0.0284(4) Uani 1 1 d . . . . .
S1 S 0.55388(6) 0.28442(4) 0.68604(5) 0.02080(14) Uani 1 1 d . . . . .
S2 S 0.54609(6) 0.28463(5) 1.16253(4) 0.02214(14) Uani 1 1 d . . . . .
Cl1 Cl 1.22612(7) 0.60562(5) 0.65550(6) 0.03742(18) Uani 1 1 d . . . . .
Cl2 Cl 0.97714(9) 0.53184(8) 0.71849(7) 0.0548(3) Uani 1 1 d . . . . .
Cl3 Cl 1.17186(10) 0.47825(6) 0.82252(7) 0.0500(2) Uani 1 1 d . . . . .
Cl4 Cl 1.11509(13) -0.01412(8) 0.76604(8) 0.0686(3) Uani 1 1 d . . . . .
Cl5 Cl 1.37162(13) -0.01435(9) 0.61077(10) 0.0789(4) Uani 1 1 d . . . . .
Cl6 Cl 1.19903(10) -0.13959(6) 0.61068(6) 0.0470(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C32 1.533(3) . ?
C1 C21 1.535(3) . ?
C1 C2 1.539(3) . ?
C1 C20 1.546(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.400(3) . ?
C3 C4 1.396(3) . ?
C3 H3 0.93 . ?
C4 C5 1.400(3) . ?
C4 H4 0.93 . ?
C5 C6 1.391(3) . ?
C5 H5 0.93 . ?
C6 C7 1.398(3) . ?
C6 H6 0.93 . ?
C7 C8 1.467(3) . ?
C8 C9 1.399(3) . ?
C8 C20 1.416(3) . ?
C9 C10 1.392(3) . ?
C9 H9 0.93 . ?
C10 C18 1.408(3) . ?
C10 C11 1.475(3) . ?
C11 C12 1.400(3) . ?
C11 C16 1.405(3) . ?
C12 C13 1.393(3) . ?
C12 H12 0.93 . ?
C13 C14 1.396(4) . ?
C13 H13 0.93 . ?
C14 C15 1.397(4) . ?
C14 H14 0.93 . ?
C15 C16 1.389(3) . ?
C15 H15 0.93 . ?
C16 C17 1.544(3) . ?
C17 C44 1.529(3) . ?
C17 C18 1.531(3) . ?
C17 C33 1.533(3) . ?
C18 C19 1.398(3) . ?
C19 C20 1.384(3) . ?
C19 H19 0.93 . ?
C21 C22 1.396(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.93 . ?
C23 C24 1.388(4) . ?
C23 H23 0.93 . ?
C24 C25 1.377(4) . ?
C24 H24 0.93 . ?
C25 C26 1.395(4) . ?
C25 H25 0.93 . ?
C26 S1 1.754(2) . ?
C27 C28 1.391(3) . ?
C27 C32 1.400(3) . ?
C27 S1 1.751(2) . ?
C28 C29 1.378(4) . ?
C28 H28 0.93 . ?
C29 C30 1.387(4) . ?
C29 H29 0.93 . ?
C30 C31 1.387(3) . ?
C30 H30 0.93 . ?
C31 C32 1.401(3) . ?
C31 H31 0.93 . ?
C33 C38 1.394(3) . ?
C33 C34 1.405(3) . ?
C34 C35 1.388(4) . ?
C34 H34 0.93 . ?
C35 C36 1.387(4) . ?
C35 H35 0.93 . ?
C36 C37 1.383(4) . ?
C36 H36 0.93 . ?
C37 C38 1.396(3) . ?
C37 H37 0.93 . ?
C38 S2 1.750(3) . ?
C39 C44 1.391(3) . ?
C39 C40 1.404(4) . ?
C39 S2 1.758(3) . ?
C40 C41 1.375(5) . ?
C40 H40 0.93 . ?
C41 C42 1.389(5) . ?
C41 H41 0.93 . ?
C42 C43 1.376(4) . ?
C42 H42 0.93 . ?
C43 C44 1.402(3) . ?
C43 H43 0.93 . ?
C45 Cl3 1.748(3) . ?
C45 Cl2 1.759(3) . ?
C45 Cl1 1.766(3) . ?
C45 H45 0.98 . ?
C46 Cl5 1.749(3) . ?
C46 Cl6 1.750(3) . ?
C46 Cl4 1.754(3) . ?
C46 H46 0.98 . ?
O1 S1 1.4431(19) . ?
O2 S1 1.446(2) . ?
O3 S2 1.4444(19) . ?
O4 S2 1.4500(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 C1 C21 114.86(18) . . ?
C32 C1 C2 110.29(17) . . ?
C21 C1 C2 109.93(18) . . ?
C32 C1 C20 109.69(18) . . ?
C21 C1 C20 110.20(17) . . ?
C2 C1 C20 100.99(17) . . ?
C3 C2 C7 121.0(2) . . ?
C3 C2 C1 128.0(2) . . ?
C7 C2 C1 110.95(19) . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 118.4(2) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 C8 130.5(2) . . ?
C2 C7 C8 109.03(19) . . ?
C9 C8 C20 121.1(2) . . ?
C9 C8 C7 130.1(2) . . ?
C20 C8 C7 108.84(19) . . ?
C10 C9 C8 117.3(2) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
C9 C10 C18 121.1(2) . . ?
C9 C10 C11 130.5(2) . . ?
C18 C10 C11 108.4(2) . . ?
C12 C11 C16 120.5(2) . . ?
C12 C11 C10 130.7(2) . . ?
C16 C11 C10 108.81(19) . . ?
C13 C12 C11 118.5(2) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 120.7(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 118.3(2) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 C17 128.5(2) . . ?
C11 C16 C17 110.59(19) . . ?
C44 C17 C18 109.39(18) . . ?
C44 C17 C33 115.73(19) . . ?
C18 C17 C33 110.26(18) . . ?
C44 C17 C16 111.00(19) . . ?
C18 C17 C16 101.06(17) . . ?
C33 C17 C16 108.41(17) . . ?
C19 C18 C10 121.9(2) . . ?
C19 C18 C17 127.0(2) . . ?
C10 C18 C17 111.07(19) . . ?
C20 C19 C18 116.9(2) . . ?
C20 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
C19 C20 C8 121.7(2) . . ?
C19 C20 C1 128.08(19) . . ?
C8 C20 C1 110.18(19) . . ?
C22 C21 C26 116.1(2) . . ?
C22 C21 C1 119.51(19) . . ?
C26 C21 C1 124.4(2) . . ?
C23 C22 C21 121.8(2) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.6(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 122.7(2) . . ?
C25 C26 S1 115.68(19) . . ?
C21 C26 S1 121.55(18) . . ?
C28 C27 C32 122.5(2) . . ?
C28 C27 S1 115.70(18) . . ?
C32 C27 S1 121.55(17) . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 119.5(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 120.7(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 121.2(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 116.5(2) . . ?
C27 C32 C1 124.3(2) . . ?
C31 C32 C1 119.2(2) . . ?
C38 C33 C34 116.7(2) . . ?
C38 C33 C17 125.2(2) . . ?
C34 C33 C17 118.1(2) . . ?
C35 C34 C33 121.3(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 119.3(2) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 122.5(2) . . ?
C33 C38 S2 121.41(19) . . ?
C37 C38 S2 116.02(19) . . ?
C44 C39 C40 121.7(2) . . ?
C44 C39 S2 122.02(19) . . ?
C40 C39 S2 116.0(2) . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 119.6(3) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 121.2(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C39 C44 C43 117.2(2) . . ?
C39 C44 C17 124.3(2) . . ?
C43 C44 C17 118.5(2) . . ?
Cl3 C45 Cl2 110.90(18) . . ?
Cl3 C45 Cl1 110.16(15) . . ?
Cl2 C45 Cl1 110.05(16) . . ?
Cl3 C45 H45 108.6 . . ?
Cl2 C45 H45 108.6 . . ?
Cl1 C45 H45 108.6 . . ?
Cl5 C46 Cl6 110.07(18) . . ?
Cl5 C46 Cl4 111.10(17) . . ?
Cl6 C46 Cl4 110.44(17) . . ?
Cl5 C46 H46 108.4 . . ?
Cl6 C46 H46 108.4 . . ?
Cl4 C46 H46 108.4 . . ?
O1 S1 O2 116.67(12) . . ?
O1 S1 C27 109.97(11) . . ?
O2 S1 C27 107.51(12) . . ?
O1 S1 C26 108.95(12) . . ?
O2 S1 C26 109.35(11) . . ?
C27 S1 C26 103.61(11) . . ?
O3 S2 O4 116.89(12) . . ?
O3 S2 C38 109.68(12) . . ?
O4 S2 C38 108.58(12) . . ?
O3 S2 C39 109.24(13) . . ?
O4 S2 C39 107.09(12) . . ?
C38 S2 C39 104.64(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 C1 C2 C3 66.0(3) . . . . ?
C21 C1 C2 C3 -61.6(3) . . . . ?
C20 C1 C2 C3 -178.0(2) . . . . ?
C32 C1 C2 C7 -115.0(2) . . . . ?
C21 C1 C2 C7 117.3(2) . . . . ?
C20 C1 C2 C7 0.9(2) . . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C2 1.0(3) . . . . ?
C5 C6 C7 C8 -178.4(2) . . . . ?
C3 C2 C7 C6 -1.6(3) . . . . ?
C1 C2 C7 C6 179.40(19) . . . . ?
C3 C2 C7 C8 177.9(2) . . . . ?
C1 C2 C7 C8 -1.1(2) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C2 C7 C8 C9 -179.3(2) . . . . ?
C6 C7 C8 C20 -179.8(2) . . . . ?
C2 C7 C8 C20 0.8(2) . . . . ?
C20 C8 C9 C10 1.0(3) . . . . ?
C7 C8 C9 C10 -179.0(2) . . . . ?
C8 C9 C10 C18 -0.3(3) . . . . ?
C8 C9 C10 C11 178.3(2) . . . . ?
C9 C10 C11 C12 2.8(4) . . . . ?
C18 C10 C11 C12 -178.4(2) . . . . ?
C9 C10 C11 C16 -177.6(2) . . . . ?
C18 C10 C11 C16 1.2(2) . . . . ?
C16 C11 C12 C13 1.4(3) . . . . ?
C10 C11 C12 C13 -179.2(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C14 C15 C16 C17 -178.5(2) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
C10 C11 C16 C15 179.6(2) . . . . ?
C12 C11 C16 C17 177.7(2) . . . . ?
C10 C11 C16 C17 -1.8(2) . . . . ?
C15 C16 C17 C44 -63.9(3) . . . . ?
C11 C16 C17 C44 117.7(2) . . . . ?
C15 C16 C17 C18 -179.8(2) . . . . ?
C11 C16 C17 C18 1.7(2) . . . . ?
C15 C16 C17 C33 64.3(3) . . . . ?
C11 C16 C17 C33 -114.2(2) . . . . ?
C9 C10 C18 C19 -0.5(3) . . . . ?
C11 C10 C18 C19 -179.5(2) . . . . ?
C9 C10 C18 C17 178.9(2) . . . . ?
C11 C10 C18 C17 0.0(2) . . . . ?
C44 C17 C18 C19 61.3(3) . . . . ?
C33 C17 C18 C19 -67.1(3) . . . . ?
C16 C17 C18 C19 178.4(2) . . . . ?
C44 C17 C18 C10 -118.1(2) . . . . ?
C33 C17 C18 C10 113.5(2) . . . . ?
C16 C17 C18 C10 -1.0(2) . . . . ?
C10 C18 C19 C20 0.7(3) . . . . ?
C17 C18 C19 C20 -178.7(2) . . . . ?
C18 C19 C20 C8 0.0(3) . . . . ?
C18 C19 C20 C1 179.1(2) . . . . ?
C9 C8 C20 C19 -0.9(3) . . . . ?
C7 C8 C20 C19 179.1(2) . . . . ?
C9 C8 C20 C1 179.9(2) . . . . ?
C7 C8 C20 C1 -0.2(2) . . . . ?
C32 C1 C20 C19 -63.2(3) . . . . ?
C21 C1 C20 C19 64.2(3) . . . . ?
C2 C1 C20 C19 -179.6(2) . . . . ?
C32 C1 C20 C8 116.0(2) . . . . ?
C21 C1 C20 C8 -116.6(2) . . . . ?
C2 C1 C20 C8 -0.4(2) . . . . ?
C32 C1 C21 C22 -160.1(2) . . . . ?
C2 C1 C21 C22 -35.0(3) . . . . ?
C20 C1 C21 C22 75.4(3) . . . . ?
C32 C1 C21 C26 21.7(3) . . . . ?
C2 C1 C21 C26 146.8(2) . . . . ?
C20 C1 C21 C26 -102.8(2) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C1 C21 C22 C23 -178.4(2) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C21 -2.0(4) . . . . ?
C24 C25 C26 S1 174.5(2) . . . . ?
C22 C21 C26 C25 1.7(4) . . . . ?
C1 C21 C26 C25 179.9(2) . . . . ?
C22 C21 C26 S1 -174.61(18) . . . . ?
C1 C21 C26 S1 3.6(3) . . . . ?
C32 C27 C28 C29 1.4(4) . . . . ?
S1 C27 C28 C29 -172.6(2) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C29 C30 C31 C32 1.2(4) . . . . ?
C28 C27 C32 C31 -1.3(4) . . . . ?
S1 C27 C32 C31 172.30(18) . . . . ?
C28 C27 C32 C1 -179.8(2) . . . . ?
S1 C27 C32 C1 -6.1(3) . . . . ?
C30 C31 C32 C27 0.1(4) . . . . ?
C30 C31 C32 C1 178.6(2) . . . . ?
C21 C1 C32 C27 -20.4(3) . . . . ?
C2 C1 C32 C27 -145.3(2) . . . . ?
C20 C1 C32 C27 104.4(2) . . . . ?
C21 C1 C32 C31 161.3(2) . . . . ?
C2 C1 C32 C31 36.4(3) . . . . ?
C20 C1 C32 C31 -74.0(3) . . . . ?
C44 C17 C33 C38 19.8(3) . . . . ?
C18 C17 C33 C38 144.6(2) . . . . ?
C16 C17 C33 C38 -105.6(2) . . . . ?
C44 C17 C33 C34 -162.9(2) . . . . ?
C18 C17 C33 C34 -38.1(3) . . . . ?
C16 C17 C33 C34 71.6(3) . . . . ?
C38 C33 C34 C35 0.4(4) . . . . ?
C17 C33 C34 C35 -177.1(2) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C34 C33 C38 C37 -0.4(3) . . . . ?
C17 C33 C38 C37 176.9(2) . . . . ?
C34 C33 C38 S2 -177.79(18) . . . . ?
C17 C33 C38 S2 -0.5(3) . . . . ?
C36 C37 C38 C33 0.0(4) . . . . ?
C36 C37 C38 S2 177.56(19) . . . . ?
C44 C39 C40 C41 1.5(4) . . . . ?
S2 C39 C40 C41 -172.8(3) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C41 C42 C43 -1.5(5) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C40 C39 C44 C43 -2.4(4) . . . . ?
S2 C39 C44 C43 171.5(2) . . . . ?
C40 C39 C44 C17 177.7(2) . . . . ?
S2 C39 C44 C17 -8.4(3) . . . . ?
C42 C43 C44 C39 1.4(4) . . . . ?
C42 C43 C44 C17 -178.7(3) . . . . ?
C18 C17 C44 C39 -140.2(2) . . . . ?
C33 C17 C44 C39 -14.9(3) . . . . ?
C16 C17 C44 C39 109.2(3) . . . . ?
C18 C17 C44 C43 39.9(3) . . . . ?
C33 C17 C44 C43 165.2(2) . . . . ?
C16 C17 C44 C43 -70.7(3) . . . . ?
C28 C27 S1 O1 -42.5(2) . . . . ?
C32 C27 S1 O1 143.4(2) . . . . ?
C28 C27 S1 O2 85.4(2) . . . . ?
C32 C27 S1 O2 -88.6(2) . . . . ?
C28 C27 S1 C26 -158.9(2) . . . . ?
C32 C27 S1 C26 27.1(2) . . . . ?
C25 C26 S1 O1 40.6(2) . . . . ?
C21 C26 S1 O1 -142.9(2) . . . . ?
C25 C26 S1 O2 -88.0(2) . . . . ?
C21 C26 S1 O2 88.5(2) . . . . ?
C25 C26 S1 C27 157.6(2) . . . . ?
C21 C26 S1 C27 -25.9(2) . . . . ?
C33 C38 S2 O3 -136.5(2) . . . . ?
C37 C38 S2 O3 45.9(2) . . . . ?
C33 C38 S2 O4 94.6(2) . . . . ?
C37 C38 S2 O4 -83.0(2) . . . . ?
C33 C38 S2 C39 -19.5(2) . . . . ?
C37 C38 S2 C39 162.94(19) . . . . ?
C44 C39 S2 O3 141.3(2) . . . . ?
C40 C39 S2 O3 -44.4(2) . . . . ?
C44 C39 S2 O4 -91.2(2) . . . . ?
C40 C39 S2 O4 83.1(2) . . . . ?
C44 C39 S2 C38 24.0(2) . . . . ?
C40 C39 S2 C38 -161.8(2) . . . . ?



# END of CIF
