# 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. 
# 
#######################################################################

data_ch13780
_database_code_depnum_ccdc_archive 'CCDC 1030718'
_audit_update_record             
;
2014-10-23 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        CPDTV
_chemical_name_common            cyclophanetriene
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H43 Cl3 S6'
_chemical_formula_sum            'C46 H43 Cl3 S6'
_chemical_formula_weight         894.51

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_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'
'-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                   9.4165(4)
_cell_length_b                   19.7949(7)
_cell_length_c                   45.5880(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8497.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3728
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7395
_exptl_absorpt_correction_T_max  0.9425
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       Bruker
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28795
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.89
_diffrn_reflns_theta_max         25.09
_reflns_number_total             7420
_reflns_number_gt                4319
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1068P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7420
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.2002
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3616(6) 0.4992(2) 0.08124(12) 0.0384(13) Uani 1 1 d . . .
C2 C -0.4406(6) 0.5204(2) 0.10485(12) 0.0441(14) Uani 1 1 d . . .
H2 H -0.5332 0.5362 0.1032 0.053 Uiso 1 1 calc R . .
C3 C -0.3679(6) 0.5158(2) 0.13171(12) 0.0419(13) Uani 1 1 d . . .
C4 C -0.2317(6) 0.4931(2) 0.12778(12) 0.0393(13) Uani 1 1 d . . .
C5 C -0.1636(6) 0.4844(2) 0.15605(12) 0.0394(13) Uani 1 1 d . . .
C6 C -0.2611(6) 0.4991(2) 0.17771(12) 0.0435(14) Uani 1 1 d . . .
C7 C -0.4021(6) 0.5252(3) 0.16456(12) 0.0510(15) Uani 1 1 d . . .
C8 C -0.4222(7) 0.6014(3) 0.17182(14) 0.0688(19) Uani 1 1 d . . .
H8A H -0.3471 0.6265 0.1622 0.083 Uiso 1 1 calc R . .
H8B H -0.5115 0.6161 0.1634 0.083 Uiso 1 1 calc R . .
C9 C -0.4221(8) 0.6200(3) 0.20387(16) 0.083(2) Uani 1 1 d . . .
H9A H -0.4339 0.6680 0.2059 0.125 Uiso 1 1 calc R . .
H9B H -0.3335 0.6067 0.2126 0.125 Uiso 1 1 calc R . .
H9C H -0.4987 0.5973 0.2136 0.125 Uiso 1 1 calc R . .
C10 C -0.5309(7) 0.4851(3) 0.17361(16) 0.081(2) Uani 1 1 d . . .
H10A H -0.5426 0.4894 0.1947 0.098 Uiso 1 1 calc R . .
H10B H -0.6138 0.5050 0.1644 0.098 Uiso 1 1 calc R . .
C11 C -0.5276(9) 0.4152(4) 0.1665(2) 0.115(3) Uani 1 1 d . . .
H11A H -0.6142 0.3942 0.1728 0.173 Uiso 1 1 calc R . .
H11B H -0.4485 0.3942 0.1762 0.173 Uiso 1 1 calc R . .
H11C H -0.5177 0.4099 0.1457 0.173 Uiso 1 1 calc R . .
C12 C -0.2096(6) 0.4819(2) 0.20623(12) 0.0454(14) Uani 1 1 d . . .
H12 H -0.2594 0.4890 0.2236 0.055 Uiso 1 1 calc R . .
C13 C -0.0731(6) 0.4529(2) 0.20459(11) 0.0432(14) Uani 1 1 d . . .
C14 C 0.0105(6) 0.4302(2) 0.22962(12) 0.0491(15) Uani 1 1 d . . .
H14 H -0.0076 0.4541 0.2468 0.059 Uiso 1 1 calc R . .
C15 C 0.1087(6) 0.3814(2) 0.23279(12) 0.0468(14) Uani 1 1 d . . .
H15 H 0.1498 0.3808 0.2513 0.056 Uiso 1 1 calc R . .
C16 C 0.1646(6) 0.3291(2) 0.21337(11) 0.0411(13) Uani 1 1 d . . .
C17 C 0.2841(5) 0.2896(2) 0.21870(12) 0.0424(13) Uani 1 1 d . . .
H17 H 0.3406 0.2935 0.2354 0.051 Uiso 1 1 calc R . .
C18 C 0.3096(6) 0.2431(2) 0.19591(11) 0.0379(12) Uani 1 1 d . . .
C19 C 0.2089(5) 0.2473(2) 0.17431(11) 0.0367(12) Uani 1 1 d . . .
C20 C 0.2466(5) 0.2033(2) 0.15054(11) 0.0347(12) Uani 1 1 d . . .
C21 C 0.3672(5) 0.1687(2) 0.15761(11) 0.0374(12) Uani 1 1 d . . .
C22 C 0.4254(6) 0.1918(2) 0.18734(11) 0.0412(13) Uani 1 1 d . . .
C23 C 0.4413(6) 0.1342(3) 0.21004(12) 0.0552(16) Uani 1 1 d . . .
H23A H 0.5105 0.1020 0.2028 0.066 Uiso 1 1 calc R . .
H23B H 0.4783 0.1530 0.2281 0.066 Uiso 1 1 calc R . .
C24 C 0.3080(7) 0.0979(3) 0.21656(15) 0.075(2) Uani 1 1 d . . .
H24A H 0.3263 0.0626 0.2305 0.112 Uiso 1 1 calc R . .
H24B H 0.2708 0.0787 0.1988 0.112 Uiso 1 1 calc R . .
H24C H 0.2400 0.1290 0.2246 0.112 Uiso 1 1 calc R . .
C25 C 0.5692(6) 0.2257(3) 0.18194(13) 0.0550(15) Uani 1 1 d . . .
H25A H 0.6327 0.1924 0.1735 0.066 Uiso 1 1 calc R . .
H25B H 0.5559 0.2610 0.1675 0.066 Uiso 1 1 calc R . .
C26 C 0.6416(7) 0.2564(3) 0.20841(15) 0.081(2) Uani 1 1 d . . .
H26A H 0.7305 0.2759 0.2026 0.121 Uiso 1 1 calc R . .
H26B H 0.6585 0.2218 0.2228 0.121 Uiso 1 1 calc R . .
H26C H 0.5819 0.2907 0.2167 0.121 Uiso 1 1 calc R . .
C27 C 0.4121(6) 0.1278(2) 0.13434(11) 0.0415(13) Uani 1 1 d . . .
H27 H 0.4907 0.0995 0.1355 0.050 Uiso 1 1 calc R . .
C28 C 0.3291(5) 0.1331(2) 0.10950(12) 0.0380(13) Uani 1 1 d . . .
C29 C 0.3489(5) 0.0993(2) 0.08155(12) 0.0387(13) Uani 1 1 d . . .
H29 H 0.4047 0.0606 0.0821 0.046 Uiso 1 1 calc R . .
C30 C 0.2995(5) 0.1157(2) 0.05574(12) 0.0412(13) Uani 1 1 d . . .
H30 H 0.3148 0.0853 0.0405 0.049 Uiso 1 1 calc R . .
C31 C 0.2210(5) 0.1786(2) 0.04862(11) 0.0369(12) Uani 1 1 d . . .
C32 C 0.2734(5) 0.2428(2) 0.04632(10) 0.0330(12) Uani 1 1 d . . .
H32 H 0.3688 0.2535 0.0489 0.040 Uiso 1 1 calc R . .
C33 C 0.1689(5) 0.2912(2) 0.03970(11) 0.0335(12) Uani 1 1 d . . .
C34 C 0.0360(5) 0.2632(2) 0.03692(10) 0.0337(12) Uani 1 1 d . . .
C35 C -0.0681(5) 0.3171(2) 0.03317(11) 0.0335(12) Uani 1 1 d . . .
C36 C 0.0029(5) 0.3782(2) 0.03393(10) 0.0316(11) Uani 1 1 d . . .
C37 C 0.1621(5) 0.3682(2) 0.03704(11) 0.0340(12) Uani 1 1 d . . .
C38 C 0.2390(6) 0.3935(3) 0.00931(12) 0.0484(15) Uani 1 1 d . . .
H38A H 0.2335 0.4425 0.0089 0.058 Uiso 1 1 calc R . .
H38B H 0.3386 0.3814 0.0108 0.058 Uiso 1 1 calc R . .
C39 C 0.1824(7) 0.3666(3) -0.01954(13) 0.0587(17) Uani 1 1 d . . .
H39A H 0.2372 0.3848 -0.0354 0.088 Uiso 1 1 calc R . .
H39B H 0.0848 0.3797 -0.0218 0.088 Uiso 1 1 calc R . .
H39C H 0.1892 0.3182 -0.0197 0.088 Uiso 1 1 calc R . .
C40 C 0.2241(6) 0.4036(2) 0.06395(12) 0.0471(14) Uani 1 1 d . . .
H40A H 0.3257 0.3955 0.0643 0.057 Uiso 1 1 calc R . .
H40B H 0.2100 0.4518 0.0617 0.057 Uiso 1 1 calc R . .
C41 C 0.1642(7) 0.3829(3) 0.09307(13) 0.0637(18) Uani 1 1 d . . .
H41A H 0.2110 0.4076 0.1084 0.095 Uiso 1 1 calc R . .
H41B H 0.1791 0.3354 0.0959 0.095 Uiso 1 1 calc R . .
H41C H 0.0643 0.3925 0.0935 0.095 Uiso 1 1 calc R . .
C42 C -0.0899(6) 0.4335(2) 0.03129(11) 0.0375(12) Uani 1 1 d . . .
H42 H -0.0596 0.4782 0.0309 0.045 Uiso 1 1 calc R . .
C43 C -0.2304(5) 0.4147(2) 0.02927(11) 0.0367(12) Uani 1 1 d . . .
C44 C -0.3615(5) 0.4552(2) 0.02927(12) 0.0398(13) Uani 1 1 d . . .
H44 H -0.4139 0.4553 0.0120 0.048 Uiso 1 1 calc R . .
C45 C -0.4127(5) 0.4914(2) 0.05131(11) 0.0376(13) Uani 1 1 d . . .
H45 H -0.4945 0.5157 0.0469 0.045 Uiso 1 1 calc R . .
C46 C 0.7309(8) 0.2722(4) 0.10210(16) 0.089(2) Uani 1 1 d . . .
H46 H 0.7764 0.2921 0.0848 0.107 Uiso 1 1 calc R . .
S1 S -0.19077(15) 0.47590(6) 0.09219(3) 0.0438(4) Uani 1 1 d . . .
S2 S -0.00858(16) 0.45274(7) 0.16887(3) 0.0496(4) Uani 1 1 d . . .
S3 S 0.08183(16) 0.30631(6) 0.18092(3) 0.0483(4) Uani 1 1 d . . .
S4 S 0.18807(15) 0.18882(6) 0.11553(3) 0.0413(4) Uani 1 1 d . . .
S5 S 0.03881(14) 0.17720(5) 0.04184(3) 0.0397(4) Uani 1 1 d . . .
S6 S -0.24721(14) 0.32681(6) 0.02901(3) 0.0393(4) Uani 1 1 d . . .
Cl1 Cl 0.7424(3) 0.18543(13) 0.09854(6) 0.1267(9) Uani 1 1 d . . .
Cl2 Cl 0.8213(2) 0.30102(11) 0.13241(5) 0.0979(7) Uani 1 1 d . . .
Cl3 Cl 0.5534(2) 0.29845(13) 0.10209(5) 0.1118(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.374(7) . ?
C1 C45 1.455(7) . ?
C1 S1 1.747(5) . ?
C2 C3 1.406(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(7) . ?
C3 C7 1.543(7) . ?
C4 C5 1.450(7) . ?
C4 S1 1.702(5) . ?
C5 C6 1.379(7) . ?
C5 S2 1.693(5) . ?
C6 C12 1.429(7) . ?
C6 C7 1.546(8) . ?
C7 C10 1.508(8) . ?
C7 C8 1.556(8) . ?
C8 C9 1.507(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.421(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.410(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.458(7) . ?
C13 S2 1.738(5) . ?
C14 C15 1.345(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.460(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(7) . ?
C16 S3 1.732(5) . ?
C17 C18 1.410(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(7) . ?
C18 C22 1.540(7) . ?
C19 C20 1.436(6) . ?
C19 S3 1.699(5) . ?
C20 C21 1.364(6) . ?
C20 S4 1.713(5) . ?
C21 C27 1.400(7) . ?
C21 C22 1.532(7) . ?
C22 C25 1.531(7) . ?
C22 C23 1.547(7) . ?
C23 C24 1.476(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.513(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.380(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.451(7) . ?
C28 S4 1.748(5) . ?
C29 C30 1.306(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.484(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.368(6) . ?
C31 S5 1.743(5) . ?
C32 C33 1.406(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.375(6) . ?
C33 C37 1.530(6) . ?
C34 C35 1.459(6) . ?
C34 S5 1.717(4) . ?
C35 C36 1.384(6) . ?
C35 S6 1.708(5) . ?
C36 C42 1.406(6) . ?
C36 C37 1.519(6) . ?
C37 C40 1.528(7) . ?
C37 C38 1.541(7) . ?
C38 C39 1.517(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.499(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.377(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.472(7) . ?
C43 S6 1.746(5) . ?
C44 C45 1.326(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 Cl2 1.720(7) . ?
C46 Cl1 1.729(8) . ?
C46 Cl3 1.750(8) . ?
C46 H46 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C45 126.0(5) . . ?
C2 C1 S1 110.8(4) . . ?
C45 C1 S1 123.0(4) . . ?
C1 C2 C3 113.5(5) . . ?
C1 C2 H2 123.2 . . ?
C3 C2 H2 123.2 . . ?
C4 C3 C2 111.3(5) . . ?
C4 C3 C7 111.2(5) . . ?
C2 C3 C7 137.4(5) . . ?
C3 C4 C5 109.7(5) . . ?
C3 C4 S1 113.7(4) . . ?
C5 C4 S1 136.3(4) . . ?
C6 C5 C4 108.4(5) . . ?
C6 C5 S2 113.9(4) . . ?
C4 C5 S2 137.1(4) . . ?
C5 C6 C12 112.1(5) . . ?
C5 C6 C7 111.4(5) . . ?
C12 C6 C7 136.4(5) . . ?
C10 C7 C3 111.7(5) . . ?
C10 C7 C6 114.1(5) . . ?
C3 C7 C6 99.0(4) . . ?
C10 C7 C8 110.8(5) . . ?
C3 C7 C8 110.4(5) . . ?
C6 C7 C8 110.3(4) . . ?
C9 C8 C7 116.3(5) . . ?
C9 C8 H8A 108.2 . . ?
C7 C8 H8A 108.2 . . ?
C9 C8 H8B 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
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 . . ?
C11 C10 C7 115.6(6) . . ?
C11 C10 H10A 108.4 . . ?
C7 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C7 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C6 111.0(5) . . ?
C13 C12 H12 124.5 . . ?
C6 C12 H12 124.5 . . ?
C12 C13 C14 125.2(5) . . ?
C12 C13 S2 111.7(4) . . ?
C14 C13 S2 123.0(4) . . ?
C15 C14 C13 132.6(5) . . ?
C15 C14 H14 113.7 . . ?
C13 C14 H14 113.7 . . ?
C14 C15 C16 133.8(5) . . ?
C14 C15 H15 113.1 . . ?
C16 C15 H15 113.1 . . ?
C17 C16 C15 125.7(5) . . ?
C17 C16 S3 111.5(4) . . ?
C15 C16 S3 122.7(4) . . ?
C16 C17 C18 112.1(5) . . ?
C16 C17 H17 124.0 . . ?
C18 C17 H17 124.0 . . ?
C19 C18 C17 111.8(4) . . ?
C19 C18 C22 110.4(4) . . ?
C17 C18 C22 137.6(5) . . ?
C18 C19 C20 109.5(4) . . ?
C18 C19 S3 113.7(4) . . ?
C20 C19 S3 136.5(4) . . ?
C21 C20 C19 109.4(4) . . ?
C21 C20 S4 113.9(4) . . ?
C19 C20 S4 136.5(4) . . ?
C20 C21 C27 111.3(5) . . ?
C20 C21 C22 110.9(4) . . ?
C27 C21 C22 137.3(5) . . ?
C25 C22 C18 112.2(4) . . ?
C25 C22 C21 107.8(4) . . ?
C18 C22 C21 99.7(4) . . ?
C25 C22 C23 110.2(4) . . ?
C18 C22 C23 112.6(4) . . ?
C21 C22 C23 114.0(4) . . ?
C24 C23 C22 114.2(5) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C22 116.5(5) . . ?
C26 C25 H25A 108.2 . . ?
C22 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C22 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C21 114.0(5) . . ?
C28 C27 H27 123.0 . . ?
C21 C27 H27 123.0 . . ?
C27 C28 C29 127.8(5) . . ?
C27 C28 S4 110.5(4) . . ?
C29 C28 S4 121.8(4) . . ?
C30 C29 C28 129.1(5) . . ?
C30 C29 H29 115.4 . . ?
C28 C29 H29 115.4 . . ?
C29 C30 C31 125.6(5) . . ?
C29 C30 H30 117.2 . . ?
C31 C30 H30 117.2 . . ?
C32 C31 C30 128.1(4) . . ?
C32 C31 S5 110.8(3) . . ?
C30 C31 S5 121.1(4) . . ?
C31 C32 C33 113.4(4) . . ?
C31 C32 H32 123.3 . . ?
C33 C32 H32 123.3 . . ?
C34 C33 C32 112.4(4) . . ?
C34 C33 C37 110.9(4) . . ?
C32 C33 C37 136.5(4) . . ?
C33 C34 C35 109.1(4) . . ?
C33 C34 S5 112.0(3) . . ?
C35 C34 S5 138.6(4) . . ?
C36 C35 C34 108.2(4) . . ?
C36 C35 S6 112.4(3) . . ?
C34 C35 S6 139.4(4) . . ?
C35 C36 C42 112.3(4) . . ?
C35 C36 C37 111.4(4) . . ?
C42 C36 C37 136.4(4) . . ?
C36 C37 C33 100.3(4) . . ?
C36 C37 C40 113.1(4) . . ?
C33 C37 C40 112.1(4) . . ?
C36 C37 C38 110.2(4) . . ?
C33 C37 C38 111.7(4) . . ?
C40 C37 C38 109.3(4) . . ?
C39 C38 C37 115.6(4) . . ?
C39 C38 H38A 108.4 . . ?
C37 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
C37 C38 H38B 108.4 . . ?
H38A C38 H38B 107.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C37 116.2(4) . . ?
C41 C40 H40A 108.2 . . ?
C37 C40 H40A 108.2 . . ?
C41 C40 H40B 108.2 . . ?
C37 C40 H40B 108.2 . . ?
H40A C40 H40B 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C36 113.1(4) . . ?
C43 C42 H42 123.5 . . ?
C36 C42 H42 123.5 . . ?
C42 C43 C44 131.1(4) . . ?
C42 C43 S6 111.0(3) . . ?
C44 C43 S6 117.8(4) . . ?
C45 C44 C43 126.9(5) . . ?
C45 C44 H44 116.6 . . ?
C43 C44 H44 116.6 . . ?
C44 C45 C1 130.4(5) . . ?
C44 C45 H45 114.8 . . ?
C1 C45 H45 114.8 . . ?
Cl2 C46 Cl1 112.0(4) . . ?
Cl2 C46 Cl3 112.0(5) . . ?
Cl1 C46 Cl3 110.8(4) . . ?
Cl2 C46 H46 107.3 . . ?
Cl1 C46 H46 107.3 . . ?
Cl3 C46 H46 107.3 . . ?
C4 S1 C1 90.6(3) . . ?
C5 S2 C13 91.2(3) . . ?
C19 S3 C16 90.8(2) . . ?
C20 S4 C28 90.4(2) . . ?
C34 S5 C31 91.3(2) . . ?
C35 S6 C43 91.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.163
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/diethyl ether'
