#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:48:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178406 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/27/4022702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4022702
loop_
_publ_author_name
'Christian A. Christensen'
'Andrei S. Batsanov'
'Martin R. Bryce'
_publ_contact_author             'Andrei S.Batsanov'
_publ_contact_author_email       a.s.batsanov@durham.ac.uk
_publ_section_title
;
 Thiolated π-Extended Tetrathiafulvalenes: Versatile
 Multifunctional π-Systems
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1301
_journal_page_last               1308
_journal_paper_doi               10.1021/jo062199p
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C27 H24 S8,1.5(C H2 Cl2)'
_chemical_formula_sum            'C28.5 H27 Cl3 S8'
_chemical_formula_weight         732.33
_chemical_name_systematic
;cis-1-(5',5")-{9,10-Bis(4-methylthio-1,3-dithiol-2-ylidene)
-9,10-dihydroanthracene}-2,8-dithiacyclo-octaphane,  
dichloromethane sesquisolvate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.89(1)
_cell_angle_beta                 90.39(1)
_cell_angle_gamma                109.02(1)
_cell_formula_units_Z            4
_cell_length_a                   12.668(2)
_cell_length_b                   15.949(3)
_cell_length_c                   17.336(3)
_cell_measurement_reflns_used    694
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      12.05
_cell_volume                     3309(1)
_computing_cell_refinement       'SMART version 5.054 (Bruker, 1998)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        'SAINT version 6.01 (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL version 6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40490
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         17392
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0310P)²+6.3930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                15061
_reflns_number_total             17392
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo062199psi20061023_074937_4.cif
_cod_data_source_block           24b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4022702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.54650(5) 0.30140(4) 0.32457(3) 0.02059(11) Uani 1 1 d . . .
S2 S 0.70501(5) 0.20367(4) 0.32442(3) 0.02185(12) Uani 1 1 d . . .
S3 S 0.69456(5) 0.45271(4) 0.23619(4) 0.02523(13) Uani 1 1 d . . .
S4 S 0.86802(6) 0.33247(5) 0.22292(4) 0.03107(15) Uani 1 1 d . . .
S5 S 0.55727(5) 0.36775(4) 0.66663(4) 0.02309(12) Uani 1 1 d . . .
S6 S 0.72672(5) 0.28500(4) 0.69573(3) 0.02310(12) Uani 1 1 d . . .
S7 S 0.71170(6) 0.55367(4) 0.69935(4) 0.02795(14) Uani 1 1 d . . .
S8 S 0.89790(6) 0.45770(6) 0.75298(4) 0.03545(16) Uani 1 1 d . . .
C1 C 0.3487(2) 0.19340(16) 0.42764(14) 0.0217(4) Uani 1 1 d . . .
H1 H 0.3466 0.1851 0.3732 0.026 Uiso 1 1 d R . .
C2 C 0.2567(2) 0.20311(17) 0.46528(16) 0.0249(5) Uani 1 1 d . . .
H2 H 0.1916 0.2003 0.4367 0.030 Uiso 1 1 d R . .
C3 C 0.2598(2) 0.21663(18) 0.54511(16) 0.0269(5) Uani 1 1 d . . .
H3 H 0.1964 0.2221 0.5707 0.032 Uiso 1 1 d R . .
C4 C 0.3551(2) 0.22153(17) 0.58730(15) 0.0239(5) Uani 1 1 d . . .
H4 H 0.3574 0.2325 0.6414 0.029 Uiso 1 1 d R . .
C5 C 0.6468(2) 0.09746(17) 0.60933(15) 0.0255(5) Uani 1 1 d . . .
H5 H 0.6485 0.1072 0.6636 0.031 Uiso 1 1 d R . .
C6 C 0.6928(2) 0.03651(17) 0.57727(17) 0.0286(5) Uani 1 1 d . . .
H6 H 0.7289 0.0072 0.6097 0.034 Uiso 1 1 d R . .
C7 C 0.6867(2) 0.01925(17) 0.49843(17) 0.0273(5) Uani 1 1 d . . .
H7 H 0.7175 -0.0228 0.4771 0.033 Uiso 1 1 d R . .
C8 C 0.6353(2) 0.06321(16) 0.45055(15) 0.0224(5) Uani 1 1 d . . .
H8 H 0.6304 0.0503 0.3966 0.027 Uiso 1 1 d R . .
C9 C 0.54170(19) 0.17999(15) 0.43444(13) 0.0181(4) Uani 1 1 d . . .
C10 C 0.55035(19) 0.21182(16) 0.59130(13) 0.0186(4) Uani 1 1 d . . .
C11 C 0.59704(19) 0.14356(16) 0.56222(14) 0.0198(4) Uani 1 1 d . . .
C12 C 0.59111(19) 0.12608(15) 0.48120(14) 0.0188(4) Uani 1 1 d . . .
C13 C 0.44440(19) 0.19674(15) 0.46957(13) 0.0184(4) Uani 1 1 d . . .
C15 C 0.58933(19) 0.22036(15) 0.36980(13) 0.0187(4) Uani 1 1 d . . .
C14 C 0.44757(19) 0.21114(15) 0.55024(13) 0.0189(4) Uani 1 1 d . . .
C16 C 0.6745(2) 0.35070(17) 0.27884(13) 0.0211(4) Uani 1 1 d . . .
C17 C 0.7462(2) 0.30481(17) 0.27715(13) 0.0219(5) Uani 1 1 d . . .
C18 C 0.9658(3) 0.3070(3) 0.2863(2) 0.0440(8) Uani 1 1 d . . .
H181 H 0.9701 0.3392 0.3359 0.050(7) Uiso 1 1 d R . .
H182 H 1.0397 0.3246 0.2631 0.050(7) Uiso 1 1 d R . .
H183 H 0.9408 0.2432 0.2946 0.050(7) Uiso 1 1 d R . .
C19 C 0.60231(19) 0.27633(16) 0.64470(13) 0.0197(4) Uani 1 1 d . . .
C20 C 0.6913(2) 0.43973(17) 0.69306(14) 0.0232(5) Uani 1 1 d . . .
C21 C 0.7688(2) 0.40124(18) 0.70927(14) 0.0241(5) Uani 1 1 d . . .
C22 C 0.9933(3) 0.4249(3) 0.6940(3) 0.0622(13) Uani 1 1 d . . .
H221 H 0.9759 0.3603 0.6955 0.079(9) Uiso 1 1 d R . .
H222 H 1.0699 0.4542 0.7136 0.079(9) Uiso 1 1 d R . .
H223 H 0.9882 0.4410 0.6401 0.079(9) Uiso 1 1 d R . .
C23 C 0.6551(2) 0.51271(18) 0.31633(15) 0.0263(5) Uani 1 1 d . . .
H231 H 0.6622 0.5730 0.3002 0.034 Uiso 1 1 d R . .
H232 H 0.5758 0.4823 0.3277 0.034 Uiso 1 1 d R . .
C24 C 0.7232(2) 0.51998(19) 0.39066(15) 0.0275(5) Uani 1 1 d . . .
H241 H 0.7961 0.5669 0.3858 0.036 Uiso 1 1 d R . .
H242 H 0.7370 0.4634 0.3981 0.036 Uiso 1 1 d R . .
C25 C 0.6640(2) 0.54143(18) 0.46073(15) 0.0273(5) Uani 1 1 d . . .
H251 H 0.6522 0.5988 0.4533 0.036 Uiso 1 1 d R . .
H252 H 0.5898 0.4956 0.4637 0.036 Uiso 1 1 d R . .
C26 C 0.7265(2) 0.54697(19) 0.53695(16) 0.0284(5) Uani 1 1 d . . .
H261 H 0.7380 0.4897 0.5453 0.037 Uiso 1 1 d R . .
H262 H 0.8005 0.5931 0.5349 0.037 Uiso 1 1 d R . .
C27 C 0.6619(2) 0.56895(18) 0.60374(15) 0.0279(5) Uani 1 1 d . . .
H271 H 0.5830 0.5312 0.5978 0.036 Uiso 1 1 d R . .
H272 H 0.6646 0.6312 0.6004 0.036 Uiso 1 1 d R . .
S11 S 0.58340(5) 0.80899(4) 0.19297(3) 0.02339(12) Uani 1 1 d . . .
S12 S 0.74207(5) 0.71221(4) 0.17755(4) 0.02436(12) Uani 1 1 d . . .
S13 S 0.75002(6) 0.97331(5) 0.26402(4) 0.03179(15) Uani 1 1 d . . .
S14 S 0.92640(6) 0.85472(6) 0.26442(5) 0.03791(17) Uani 1 1 d . . .
S15 S 0.51954(5) 0.84964(4) -0.14767(4) 0.02283(12) Uani 1 1 d . . .
S16 S 0.68743(5) 0.76790(4) -0.19054(3) 0.02201(12) Uani 1 1 d . . .
S17 S 0.65811(7) 1.03164(5) -0.19431(4) 0.03410(16) Uani 1 1 d . . .
S18 S 0.84064(6) 0.93407(6) -0.25950(4) 0.03522(17) Uani 1 1 d . . .
C31 C 0.3687(2) 0.69198(16) 0.10352(14) 0.0221(5) Uani 1 1 d . . .
H31 H 0.3784 0.6861 0.1571 0.027 Uiso 1 1 d R . .
C32 C 0.2686(2) 0.69810(17) 0.07576(16) 0.0256(5) Uani 1 1 d . . .
H32 H 0.2102 0.6963 0.1102 0.031 Uiso 1 1 d R . .
C33 C 0.2536(2) 0.70693(17) -0.00236(16) 0.0262(5) Uani 1 1 d . . .
H33 H 0.1849 0.7104 -0.0212 0.031 Uiso 1 1 d R . .
C34 C 0.3396(2) 0.71021(16) -0.05340(15) 0.0222(5) Uani 1 1 d . . .
H34 H 0.3299 0.7176 -0.1067 0.027 Uiso 1 1 d R . .
C35 C 0.6258(2) 0.58841(16) -0.11033(15) 0.0241(5) Uani 1 1 d . . .
H35 H 0.6140 0.5941 -0.1636 0.029 Uiso 1 1 d R . .
C36 C 0.6818(2) 0.53148(17) -0.08668(17) 0.0294(6) Uani 1 1 d . . .
H36 H 0.7120 0.5014 -0.1239 0.035 Uiso 1 1 d R . .
C37 C 0.6945(2) 0.51947(17) -0.00870(18) 0.0290(5) Uani 1 1 d . . .
H37 H 0.7310 0.4797 0.0074 0.035 Uiso 1 1 d R . .
C38 C 0.6523(2) 0.56494(16) 0.04623(15) 0.0235(5) Uani 1 1 d . . .
H38 H 0.6604 0.5560 0.0994 0.028 Uiso 1 1 d R . .
C39 C 0.55959(19) 0.68018(15) 0.07830(13) 0.0180(4) Uani 1 1 d . . .
C40 C 0.53252(19) 0.70178(15) -0.07687(13) 0.0182(4) Uani 1 1 d . . .
C41 C 0.58613(19) 0.63624(15) -0.05561(14) 0.0189(4) Uani 1 1 d . . .
C42 C 0.59939(19) 0.62466(15) 0.02397(14) 0.0187(4) Uani 1 1 d . . .
C43 C 0.45472(19) 0.69376(15) 0.05299(13) 0.0177(4) Uani 1 1 d . . .
C44 C 0.44009(19) 0.70341(15) -0.02633(13) 0.0180(4) Uani 1 1 d . . .
C45 C 0.61766(19) 0.72467(16) 0.14103(13) 0.0197(4) Uani 1 1 d . . .
C46 C 0.7215(2) 0.86578(18) 0.22462(14) 0.0253(5) Uani 1 1 d . . .
C47 C 0.7940(2) 0.81979(18) 0.22045(14) 0.0258(5) Uani 1 1 d . . .
C48 C 1.0121(3) 0.8264(3) 0.1927(3) 0.0589(11) Uani 1 1 d . . .
H481 H 0.9877 0.7619 0.1836 0.082(10) Uiso 1 1 d R . .
H482 H 1.0904 0.8472 0.2100 0.082(10) Uiso 1 1 d R . .
H483 H 1.0051 0.8546 0.1444 0.082(10) Uiso 1 1 d R . .
C49 C 0.57231(19) 0.76212(16) -0.13156(13) 0.0193(4) Uani 1 1 d . . .
C50 C 0.6435(2) 0.91955(17) -0.18703(14) 0.0248(5) Uani 1 1 d . . .
C51 C 0.7198(2) 0.88142(18) -0.20845(14) 0.0247(5) Uani 1 1 d . . .
C52 C 0.9459(3) 0.9101(3) -0.2049(3) 0.0616(13) Uani 1 1 d . . .
H521 H 0.9466 0.9328 -0.1512 0.069(8) Uiso 1 1 d R . .
H522 H 1.0202 0.9383 -0.2269 0.069(8) Uiso 1 1 d R . .
H523 H 0.9310 0.8455 -0.2047 0.069(8) Uiso 1 1 d R . .
C53 C 0.6989(3) 1.0239(2) 0.18539(17) 0.0337(6) Uani 1 1 d . . .
H531 H 0.6173 0.9950 0.1806 0.044 Uiso 1 1 d R . .
H532 H 0.7130 1.0871 0.1992 0.044 Uiso 1 1 d R . .
C54 C 0.7488(2) 1.01669(19) 0.10699(16) 0.0288(5) Uani 1 1 d . . .
H541 H 0.7401 0.9541 0.0939 0.037 Uiso 1 1 d R . .
H542 H 0.8294 1.0506 0.1093 0.037 Uiso 1 1 d R . .
C55 C 0.6923(3) 1.0531(2) 0.04554(18) 0.0379(7) Uani 1 1 d . . .
H551 H 0.6108 1.0250 0.0499 0.049 Uiso 1 1 d R . .
H552 H 0.7094 1.1172 0.0566 0.049 Uiso 1 1 d R . .
C56 C 0.7234(2) 1.0404(2) -0.03720(17) 0.0312(6) Uani 1 1 d . . .
H561 H 0.7212 0.9785 -0.0465 0.041 Uiso 1 1 d R . .
H562 H 0.8003 1.0796 -0.0460 0.041 Uiso 1 1 d R . .
C57 C 0.6433(3) 1.06050(19) -0.09363(18) 0.0335(6) Uani 1 1 d . . .
H571 H 0.6549 1.1247 -0.0892 0.044 Uiso 1 1 d R . .
H572 H 0.5660 1.0291 -0.0780 0.044 Uiso 1 1 d R . .
Cl1A Cl 0.9149(4) 0.3875(3) 0.4829(3) 0.0658(5) Uani 0.30 1 d P A 1
Cl2A Cl 0.9789(4) 0.2476(4) 0.5638(4) 0.0687(6) Uani 0.25 1 d P A 1
Cl1B Cl 0.84804(18) 0.35741(13) 0.49138(10) 0.0658(5) Uani 0.70 1 d P A 2
Cl2B Cl 1.00909(15) 0.26990(16) 0.52435(16) 0.0687(6) Uani 0.65 1 d P A 2
Cl2C Cl 0.9884(11) 0.2411(9) 0.4962(8) 0.057(3) Uiso 0.10 1 d P A 2
C28 C 0.8715(3) 0.2615(3) 0.5093(2) 0.0450(8) Uani 1 1 d . . .
H281 H 0.8018 0.2448 0.5390 0.059 Uiso 1 1 d R A .
H282 H 0.8586 0.2234 0.4616 0.059 Uiso 1 1 d R . .
Cl3 Cl 0.99553(9) 0.75584(9) -0.06807(8) 0.0724(4) Uani 1 1 d . B .
Cl4A Cl 0.9126(8) 0.8779(5) 0.0093(5) 0.0746(7) Uani 0.25 1 d PD B 1
Cl4B Cl 0.86144(19) 0.85617(15) 0.00323(15) 0.0746(7) Uani 0.75 1 d PD B 2
C29 C 0.8741(3) 0.7557(2) -0.0216(2) 0.0413(7) Uani 1 1 d D . .
H291 H 0.8592 0.7173 0.0234 0.054 Uiso 1 1 d R B .
H292 H 0.8085 0.7368 -0.0572 0.054 Uiso 1 1 d R . .
Cl5 Cl 0.99638(16) 0.49564(13) 0.95278(9) 0.0654(5) Uani 0.50 1 d P . .
Cl6 Cl 1.05030(16) 0.41248(16) 0.90814(12) 0.0570(5) Uani 0.50 1 d P . .
C30 C 0.99638(16) 0.49564(13) 0.95278(9) 0.0654(5) Uani 0.50 1 d P . .
Cl7 Cl 0.95541(19) 0.0585(3) 0.41693(18) 0.0913(11) Uani 0.50 1 d PD C -1
Cl8 Cl 1.0162(3) -0.0024(3) 0.55995(18) 0.0940(12) Uani 0.50 1 d PD C -1
C58 C 1.0243(9) -0.0077(7) 0.4618(5) 0.056(3) Uiso 0.50 1 d PD C -1
H581 H 0.9901 -0.0699 0.4431 0.073 Uiso 0.50 1 d PR C -1
H582 H 1.1035 0.0121 0.4471 0.073 Uiso 0.50 1 d PR C -1
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'
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
C15 S1 C16 95.08(11) .
C17 S2 C15 95.56(12) .
C16 S3 C23 99.58(12) .
C17 S4 C18 102.72(14) .
C20 S5 C19 94.56(12) .
C21 S6 C19 94.93(12) .
C20 S7 C27 100.01(12) .
C21 S8 C22 103.08(15) .
C2 C1 C13 120.3(2) .
C1 C2 C3 120.1(2) .
C4 C3 C2 120.2(2) .
C3 C4 C14 120.2(2) .
C6 C5 C11 120.4(2) .
C7 C6 C5 120.2(2) .
C6 C7 C8 120.3(2) .
C7 C8 C12 120.5(2) .
C15 C9 C13 122.1(2) .
C15 C9 C12 123.2(2) .
C13 C9 C12 114.2(2) .
C19 C10 C11 123.8(2) .
C19 C10 C14 121.7(2) .
C11 C10 C14 114.0(2) .
C5 C11 C12 119.4(2) .
C5 C11 C10 123.8(2) .
C12 C11 C10 116.8(2) .
C8 C12 C11 119.2(2) .
C8 C12 C9 124.2(2) .
C11 C12 C9 116.5(2) .
C1 C13 C14 119.5(2) .
C1 C13 C9 123.3(2) .
C14 C13 C9 117.1(2) .
C9 C15 S2 124.79(18) .
C9 C15 S1 123.20(18) .
S2 C15 S1 111.91(13) .
C4 C14 C13 119.7(2) .
C4 C14 C10 123.5(2) .
C13 C14 C10 116.7(2) .
C17 C16 S3 125.73(19) .
C17 C16 S1 116.73(19) .
S3 C16 S1 117.49(14) .
C16 C17 S4 124.5(2) .
C16 C17 S2 116.47(18) .
S4 C17 S2 118.62(15) .
C10 C19 S5 122.98(19) .
C10 C19 S6 125.60(19) .
S5 C19 S6 111.28(13) .
C21 C20 S7 125.7(2) .
C21 C20 S5 116.4(2) .
S7 C20 S5 117.85(15) .
C20 C21 S8 123.7(2) .
C20 C21 S6 116.23(19) .
S8 C21 S6 119.60(16) .
C24 C23 S3 114.83(18) .
C25 C24 C23 112.0(2) .
C24 C25 C26 114.4(2) .
C27 C26 C25 111.0(2) .
C26 C27 S7 115.2(2) .
C46 S11 C45 94.67(12) .
C47 S12 C45 95.28(12) .
C46 S13 C53 99.95(13) .
C47 S14 C48 103.13(16) .
C50 S15 C49 94.95(12) .
C51 S16 C49 95.14(12) .
C50 S17 C57 99.92(13) .
C51 S18 C52 102.41(15) .
C32 C31 C43 120.4(2) .
C33 C32 C31 120.2(2) .
C32 C33 C34 120.0(2) .
C44 C34 C33 120.4(2) .
C36 C35 C41 120.0(2) .
C37 C36 C35 120.2(2) .
C36 C37 C38 120.1(2) .
C37 C38 C42 120.7(2) .
C45 C39 C42 124.7(2) .
C45 C39 C43 121.0(2) .
C42 C39 C43 113.8(2) .
C49 C40 C44 122.5(2) .
C49 C40 C41 123.3(2) .
C44 C40 C41 113.7(2) .
C35 C41 C42 120.0(2) .
C35 C41 C40 122.6(2) .
C42 C41 C40 117.3(2) .
C38 C42 C41 118.9(2) .
C38 C42 C39 124.2(2) .
C41 C42 C39 116.9(2) .
C31 C43 C44 119.6(2) .
C31 C43 C39 122.8(2) .
C44 C43 C39 117.5(2) .
C34 C44 C43 119.5(2) .
C34 C44 C40 123.6(2) .
C43 C44 C40 116.9(2) .
C39 C45 S11 123.66(19) .
C39 C45 S12 124.95(19) .
S11 C45 S12 111.25(13) .
C47 C46 S13 126.0(2) .
C47 C46 S11 116.5(2) .
S13 C46 S11 117.33(16) .
C46 C47 S14 124.2(2) .
C46 C47 S12 116.10(19) .
S14 C47 S12 119.19(17) .
C40 C49 S15 123.08(18) .
C40 C49 S16 124.96(19) .
S15 C49 S16 111.84(13) .
C51 C50 S17 125.6(2) .
C51 C50 S15 116.6(2) .
S17 C50 S15 117.84(16) .
C50 C51 S18 124.6(2) .
C50 C51 S16 116.52(19) .
S18 C51 S16 118.63(16) .
C54 C53 S13 115.5(2) .
C55 C54 C53 110.4(2) .
C54 C55 C56 116.5(3) .
C55 C56 C57 111.2(3) .
C56 C57 S17 115.5(2) .
Cl2C C28 Cl1B 126.2(5) .
Cl1B C28 Cl2B 115.7(2) .
Cl1B C28 Cl2A 127.6(3) .
Cl2C C28 Cl1A 101.4(5) .
Cl2B C28 Cl1A 91.2(2) .
Cl2A C28 Cl1A 107.9(3) .
Cl4B C29 Cl3 117.2(2) .
Cl3 C29 Cl4A 100.5(3) .
Cl5 C30 Cl6 115.9(2) 2_767
Cl8 C58 Cl7 112.0(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C15 1.760(2) .
S1 C16 1.761(2) .
S2 C17 1.758(3) .
S2 C15 1.759(2) .
S3 C16 1.752(3) .
S3 C23 1.825(3) .
S4 C17 1.751(2) .
S4 C18 1.802(3) .
S5 C20 1.759(3) .
S5 C19 1.762(3) .
S6 C21 1.761(3) .
S6 C19 1.765(2) .
S7 C20 1.750(3) .
S7 C27 1.821(3) .
S8 C21 1.743(3) .
S8 C22 1.781(4) .
C1 C2 1.389(4) .
C1 C13 1.395(3) .
C2 C3 1.392(4) .
C3 C4 1.387(4) .
C4 C14 1.394(3) .
C5 C6 1.390(4) .
C5 C11 1.393(3) .
C6 C7 1.382(4) .
C7 C8 1.390(4) .
C8 C12 1.392(3) .
C9 C15 1.356(3) .
C9 C13 1.475(3) .
C9 C12 1.476(3) .
C10 C19 1.355(3) .
C10 C11 1.475(3) .
C10 C14 1.476(3) .
C11 C12 1.420(3) .
C13 C14 1.408(3) .
C16 C17 1.339(4) .
C20 C21 1.349(4) .
C23 C24 1.526(4) .
C24 C25 1.519(4) .
C25 C26 1.521(4) .
C26 C27 1.518(4) .
S11 C46 1.762(3) .
S11 C45 1.765(3) .
S12 C47 1.762(3) .
S12 C45 1.767(2) .
S13 C46 1.748(3) .
S13 C53 1.824(3) .
S14 C47 1.746(3) .
S14 C48 1.798(4) .
S15 C50 1.760(3) .
S15 C49 1.762(2) .
S16 C51 1.760(3) .
S16 C49 1.766(2) .
S17 C50 1.745(3) .
S17 C57 1.817(3) .
S18 C51 1.749(3) .
S18 C52 1.778(4) .
C31 C32 1.387(4) .
C31 C43 1.396(3) .
C32 C33 1.385(4) .
C33 C34 1.397(4) .
C34 C44 1.392(3) .
C35 C36 1.392(4) .
C35 C41 1.394(3) .
C36 C37 1.387(4) .
C37 C38 1.390(4) .
C38 C42 1.394(3) .
C39 C45 1.351(3) .
C39 C42 1.472(3) .
C39 C43 1.480(3) .
C40 C49 1.353(3) .
C40 C44 1.474(3) .
C40 C41 1.475(3) .
C41 C42 1.414(3) .
C43 C44 1.406(3) .
C46 C47 1.350(4) .
C50 C51 1.348(4) .
C53 C54 1.519(4) .
C54 C55 1.512(4) .
C55 C56 1.515(4) .
C56 C57 1.519(4) .
Cl1A C28 1.973(6) .
Cl2A C28 1.728(6) .
Cl1B C28 1.688(4) .
Cl2B C28 1.722(4) .
Cl2C C28 1.633(13) .
Cl3 C29 1.741(3) .
Cl4A C29 1.905(9) .
Cl4B C29 1.703(4) .
Cl5 C30 1.638(3) 2_767
Cl5 Cl6 1.832(3) .
Cl7 C58 1.770(9) .
Cl8 C58 1.706(9) .
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
C18 S4 C17 C16 141.8(2)
S4 C17 C16 S3 -7.2(3)
C17 C16 S3 C23 -133.0(2)
C16 S3 C23 C24 58.1(2)
S3 C23 C24 C25 -160.66(19)
C23 C24 C25 C26 178.4(2)
C24 C25 C26 C27 179.8(2)
C25 C26 C27 S7 167.11(19)
C26 C27 S7 C20 -61.5(2)
C27 S7 C20 C21 128.1(2)
S7 C20 C21 S8 9.7(3)
C20 C21 S8 C22 -132.5(3)
C48 S14 C47 C46 -139.2(3)
S14 C47 C46 S13 8.0(3)
C47 C46 S13 C53 129.8(2)
C46 S13 C53 C54 -55.0(2)
S13 C53 C54 C55 174.6(2)
C53 C54 C55 C56 -172.9(3)
C54 C55 C56 C57 167.2(3)
C55 C56 C57 S17 -170.9(2)
C56 C57 S17 C50 55.4(2)
C57 S17 C50 C51 -121.2(2)
S17 C50 C51 S18 -8.9(4)
C50 C51 S18 C52 131.4(3)
