#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/23/1502305.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_1502305
loop_
_publ_author_name
'Chen, Jia-Hong'
'Wang, Shao-An'
'Liu, Yi-Hung'
'Wong, Ken-Tsung'
_publ_section_title
;
 Synthesis and properties of novel C3-symmetric coplanar chromophores.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              4168
_journal_page_last               4171
_journal_paper_doi               10.1021/ol201466z
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C155 H135 Cl9 O2 S6'
_chemical_formula_weight         2541.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   22.56270(10)
_cell_length_b                   22.56270(10)
_cell_length_c                   43.5749(5)
_cell_measurement_reflns_used    10407
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.2847
_cell_measurement_theta_min      3.0392
_cell_volume                     19211.0(3)
_computing_cell_refinement
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_collection
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            27067
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7980
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1205P)²+47.5185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                5706
_reflns_number_total             7756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol201466z_si_002.cif
_cod_data_source_block           ic13420
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1502305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.87404(4) 0.50863(4) 0.96234(2) 0.0349(2) Uani 1 1 d . . .
C1 C 0.66043(15) 0.48207(15) 0.99792(8) 0.0290(7) Uani 1 1 d . . .
C2 C 0.67531(19) 0.46707(18) 1.02676(8) 0.0398(8) Uani 1 1 d . . .
H2A H 0.7036 0.4472 1.0290 0.048 Uiso 1 1 calc R . .
C3 C 0.6479(2) 0.4818(2) 1.05232(9) 0.0506(10) Uani 1 1 d . . .
H3A H 0.6581 0.4724 1.0723 0.061 Uiso 1 1 calc R . .
C4 C 0.6064(2) 0.5095(2) 1.04904(10) 0.0533(11) Uani 1 1 d . . .
H4A H 0.5875 0.5183 1.0668 0.064 Uiso 1 1 calc R . .
C5 C 0.5915(2) 0.52493(19) 1.02042(10) 0.0453(9) Uani 1 1 d . . .
H5A H 0.5625 0.5440 1.0184 0.054 Uiso 1 1 calc R . .
C6 C 0.61959(16) 0.51211(16) 0.99448(8) 0.0306(7) Uani 1 1 d . . .
C7 C 0.61424(16) 0.52261(16) 0.96195(8) 0.0317(7) Uani 1 1 d . . .
C8 C 0.58082(18) 0.55233(18) 0.94668(10) 0.0410(8) Uani 1 1 d . . .
H8A H 0.5573 0.5704 0.9579 0.049 Uiso 1 1 calc R . .
C9 C 0.5828(2) 0.5548(2) 0.91527(10) 0.0519(10) Uani 1 1 d . . .
H9A H 0.5612 0.5757 0.9047 0.062 Uiso 1 1 calc R . .
C10 C 0.6158(2) 0.5275(2) 0.89855(9) 0.0527(10) Uani 1 1 d . . .
H10A H 0.6154 0.5288 0.8768 0.063 Uiso 1 1 calc R . .
C11 C 0.64976(19) 0.49794(19) 0.91360(8) 0.0397(8) Uani 1 1 d . . .
H11A H 0.6726 0.4794 0.9023 0.048 Uiso 1 1 calc R . .
C12 C 0.64906(16) 0.49654(15) 0.94501(8) 0.0287(7) Uani 1 1 d . . .
C13 C 0.68377(15) 0.47037(15) 0.96676(7) 0.0265(6) Uani 1 1 d . . .
C14 C 0.66868(15) 0.39655(15) 0.96330(7) 0.0263(6) Uani 1 1 d . . .
C15 C 0.73035(15) 0.39402(15) 0.96333(7) 0.0266(6) Uani 1 1 d . . .
C16 C 0.78615(15) 0.46503(16) 0.96385(8) 0.0288(7) Uani 1 1 d . . .
C17 C 0.76120(16) 0.50888(15) 0.96463(7) 0.0278(7) Uani 1 1 d . . .
C18 C 0.81274(17) 0.57914(16) 0.96400(8) 0.0327(7) Uani 1 1 d . . .
H18A H 0.8038 0.6160 0.9645 0.039 Uiso 1 1 calc R . .
C19 C 0.87674(17) 0.58703(16) 0.96257(9) 0.0347(7) Uani 1 1 d . . .
C20 C 0.94518(18) 0.65214(17) 0.96185(9) 0.0401(8) Uani 1 1 d . . .
H20A H 0.9405 0.6875 0.9504 0.048 Uiso 1 1 calc R . .
H20B H 0.9784 0.6436 0.9507 0.048 Uiso 1 1 calc R . .
C21 C 0.9730(2) 0.6791(2) 0.99384(10) 0.0520(10) Uani 1 1 d . . .
H21A H 0.9408 0.6899 1.0046 0.062 Uiso 1 1 calc R . .
H21B H 0.9751 0.6428 1.0056 0.062 Uiso 1 1 calc R . .
C22 C 1.0436(3) 0.7428(2) 0.99356(13) 0.0685(13) Uani 1 1 d . . .
H22A H 1.0583 0.7563 1.0151 0.082 Uiso 1 1 calc R . .
H22B H 1.0761 0.7307 0.9842 0.082 Uiso 1 1 calc R . .
C23 C 1.0492(3) 0.8018(3) 0.97735(14) 0.0792(16) Uani 1 1 d . B .
H23A H 1.0123 0.8098 0.9847 0.095 Uiso 1 1 calc R . .
H23B H 1.0411 0.7904 0.9552 0.095 Uiso 1 1 calc R . .
C24 C 1.1148(5) 0.8656(4) 0.98063(19) 0.129(3) Uani 1 1 d DU . .
H24A H 1.1500 0.8520 0.9829 0.155 Uiso 1 1 calc R A 1
H24B H 1.1127 0.8854 1.0006 0.155 Uiso 1 1 calc R A 1
C25 C 1.1428(10) 0.9230(11) 0.9584(5) 0.160(9) Uani 0.50 1 d PDU B 1
H25A H 1.1792 0.9643 0.9683 0.241 Uiso 0.50 1 calc PR B 1
H25B H 1.1063 0.9314 0.9516 0.241 Uiso 0.50 1 calc PR B 1
H25C H 1.1617 0.9113 0.9407 0.241 Uiso 0.50 1 calc PR B 1
C25' C 1.1084(12) 0.9291(9) 0.9682(5) 0.155(9) Uani 0.50 1 d PDU B 2
H25D H 1.1258 0.9398 0.9471 0.233 Uiso 0.50 1 calc PR B 2
H25E H 1.1352 0.9690 0.9813 0.233 Uiso 0.50 1 calc PR B 2
H25F H 1.0602 0.9172 0.9685 0.233 Uiso 0.50 1 calc PR B 2
S2 S 0.84569(4) 0.30760(4) 0.13649(2) 0.0327(2) Uani 1 1 d . . .
C26 C 0.82700(15) 0.51030(16) 0.11090(8) 0.0299(7) Uani 1 1 d . . .
C27 C 0.82457(17) 0.5022(2) 0.07971(9) 0.0387(8) Uani 1 1 d . . .
H27A H 0.8030 0.4578 0.0708 0.046 Uiso 1 1 calc R . .
C28 C 0.8545(2) 0.5606(2) 0.06115(11) 0.0553(11) Uani 1 1 d . . .
H28A H 0.8533 0.5561 0.0394 0.066 Uiso 1 1 calc R . .
C29 C 0.8860(2) 0.6253(2) 0.07456(13) 0.0661(14) Uani 1 1 d . . .
H29A H 0.9064 0.6647 0.0618 0.079 Uiso 1 1 calc R . .
C30 C 0.8883(2) 0.6335(2) 0.10564(13) 0.0561(12) Uani 1 1 d . . .
H30A H 0.9106 0.6780 0.1144 0.067 Uiso 1 1 calc R . .
C31 C 0.85766(16) 0.57575(17) 0.12441(10) 0.0377(8) Uani 1 1 d . . .
C32 C 0.84950(16) 0.56847(17) 0.15754(9) 0.0377(8) Uani 1 1 d . . .
C33 C 0.8674(2) 0.6163(2) 0.18084(12) 0.0540(12) Uani 1 1 d . . .
H33A H 0.8904 0.6638 0.1762 0.065 Uiso 1 1 calc R . .
C34 C 0.8514(2) 0.5945(3) 0.21089(12) 0.0608(13) Uani 1 1 d . . .
H34A H 0.8637 0.6272 0.2269 0.073 Uiso 1 1 calc R . .
C35 C 0.8179(2) 0.5259(3) 0.21788(10) 0.0534(11) Uani 1 1 d . . .
H35A H 0.8075 0.5117 0.2387 0.064 Uiso 1 1 calc R . .
C36 C 0.79904(18) 0.4768(2) 0.19484(8) 0.0380(8) Uani 1 1 d . . .
H36A H 0.7756 0.4294 0.1997 0.046 Uiso 1 1 calc R . .
C37 C 0.81507(15) 0.49858(16) 0.16507(8) 0.0293(7) Uani 1 1 d . . .
C38 C 0.80178(14) 0.45579(15) 0.13607(7) 0.0246(6) Uani 1 1 d . . .
C39 C 0.72879(14) 0.39571(14) 0.13313(7) 0.0218(6) Uani 1 1 d . . .
C40 C 0.72816(14) 0.33237(14) 0.13305(7) 0.0216(6) Uani 1 1 d . . .
C41 C 0.79986(15) 0.34969(15) 0.13510(7) 0.0237(6) Uani 1 1 d . . .
C42 C 0.84197(15) 0.41843(15) 0.13688(7) 0.0255(6) Uani 1 1 d . . .
C43 C 0.91227(16) 0.43906(17) 0.14059(8) 0.0336(7) Uani 1 1 d . . .
H43A H 0.9478 0.4853 0.1424 0.040 Uiso 1 1 calc R . .
C44 C 0.92244(17) 0.38492(18) 0.14116(10) 0.0401(8) Uani 1 1 d . . .
C45 C 0.98905(19) 0.3858(2) 0.14608(12) 0.0540(11) Uani 1 1 d . . .
H45A H 1.0226 0.4305 0.1551 0.065 Uiso 1 1 calc R . .
H45B H 0.9813 0.3499 0.1613 0.065 Uiso 1 1 calc R . .
C46 C 1.0191(3) 0.3746(3) 0.11844(12) 0.0659(13) Uani 1 1 d . . .
H46A H 1.0315 0.4129 0.1040 0.079 Uiso 1 1 calc R . .
H46B H 0.9844 0.3320 0.1083 0.079 Uiso 1 1 calc R . .
C47 C 1.0837(3) 0.3691(4) 0.12532(16) 0.0877(18) Uani 1 1 d . . .
H47A H 1.0717 0.3321 0.1405 0.105 Uiso 1 1 calc R . .
H47B H 1.0984 0.3564 0.1062 0.105 Uiso 1 1 calc R . .
C48 C 1.1405(4) 0.4324(4) 0.13720(15) 0.094(2) Uani 1 1 d . . .
H48A H 1.1757 0.4218 0.1446 0.113 Uiso 1 1 calc R . .
H48B H 1.1236 0.4458 0.1554 0.113 Uiso 1 1 calc R . .
C49 C 1.1749(3) 0.4925(4) 0.11732(17) 0.0923(19) Uani 1 1 d . . .
H49A H 1.1396 0.5034 0.1105 0.111 Uiso 1 1 calc R . .
H49B H 1.1901 0.4783 0.0988 0.111 Uiso 1 1 calc R . .
C50 C 1.2367(5) 0.5602(6) 0.1285(2) 0.150(4) Uani 1 1 d . . .
H50A H 1.2529 0.5937 0.1118 0.226 Uiso 1 1 calc R . .
H50B H 1.2735 0.5518 0.1349 0.226 Uiso 1 1 calc R . .
H50C H 1.2227 0.5779 0.1459 0.226 Uiso 1 1 calc R . .
Cl1 Cl 0.23152(8) 0.32189(7) 0.10209(4) 0.0883(5) Uani 1 1 d . . .
Cl2 Cl 0.16893(6) 0.17781(6) 0.11548(3) 0.0606(3) Uani 1 1 d . . .
Cl3 Cl 0.11415(8) 0.22528(8) 0.06784(3) 0.0786(4) Uani 1 1 d . . .
C51 C 0.1549(2) 0.2441(2) 0.10379(12) 0.0581(11) Uani 1 1 d . . .
H51A H 0.1243 0.2484 0.1191 0.070 Uiso 1 1 calc R . .
O1 O 1.0367(8) 0.9480(7) -0.0376(3) 0.095(3) Uani 0.33 1 d PDU C 1
C52 C 0.9901(14) 0.9474(16) -0.0224(5) 0.134(5) Uani 0.33 1 d PDU . 1
O2 O 1.0000 1.0000 -0.0840(2) 0.140(3) Uani 1 3 d SDU . 2
C53 C 1.0489(12) 1.0231(12) -0.0644(5) 0.139(5) Uani 0.33 1 d PDU . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C16 S1 C19 91.47(15) . .
C2 C1 C6 121.0(3) . .
C2 C1 C13 128.2(3) . .
C6 C1 C13 110.9(3) . .
C1 C2 C3 118.5(4) . .
C4 C3 C2 120.8(4) . .
C3 C4 C5 121.2(4) . .
C4 C5 C6 119.1(4) . .
C5 C6 C1 119.4(3) . .
C5 C6 C7 132.4(3) . .
C1 C6 C7 108.2(3) . .
C8 C7 C12 119.9(3) . .
C8 C7 C6 130.5(3) . .
C12 C7 C6 109.6(3) . .
C9 C8 C7 118.6(4) . .
C8 C9 C10 121.5(4) . .
C9 C10 C11 120.4(4) . .
C12 C11 C10 118.4(4) . .
C11 C12 C7 121.2(3) . .
C11 C12 C13 128.9(3) . .
C7 C12 C13 109.8(3) . .
C17 C13 C12 114.1(3) . .
C17 C13 C1 110.7(3) . .
C12 C13 C1 101.4(2) . .
C17 C13 C14 100.5(2) . .
C12 C13 C14 118.8(3) . .
C1 C13 C14 111.5(3) . .
C15 C14 C15 120.0(3) 2_655 .
C15 C14 C13 128.9(3) 2_655 .
C15 C14 C13 110.7(3) . .
C14 C15 C14 120.0(3) 3_665 .
C14 C15 C16 133.7(3) 3_665 .
C14 C15 C16 106.3(3) . .
C17 C16 C15 110.8(3) . .
C17 C16 S1 111.3(2) . .
C15 C16 S1 137.9(2) . .
C16 C17 C18 113.9(3) . .
C16 C17 C13 111.2(3) . .
C18 C17 C13 134.9(3) . .
C19 C18 C17 111.6(3) . .
C18 C19 C20 129.0(3) . .
C18 C19 S1 111.8(2) . .
C20 C19 S1 119.3(3) . .
C19 C20 C21 112.7(3) . .
C22 C21 C20 113.4(4) . .
C23 C22 C21 115.9(4) . .
C22 C23 C24 115.7(6) . .
C23 C24 C25 125.1(12) . .
C23 C24 C25' 110.3(10) . .
C25 C24 C25' 35.8(11) . .
C41 S2 C44 91.26(15) . .
C27 C26 C31 121.4(3) . .
C27 C26 C38 129.1(3) . .
C31 C26 C38 109.5(3) . .
C26 C27 C28 118.7(4) . .
C29 C28 C27 119.9(4) . .
C30 C29 C28 121.5(4) . .
C29 C30 C31 119.2(4) . .
C30 C31 C26 119.2(4) . .
C30 C31 C32 131.6(4) . .
C26 C31 C32 109.2(3) . .
C33 C32 C37 119.0(4) . .
C33 C32 C31 131.9(4) . .
C37 C32 C31 109.1(3) . .
C34 C33 C32 119.6(4) . .
C35 C34 C33 120.7(4) . .
C34 C35 C36 120.8(4) . .
C37 C36 C35 118.4(4) . .
C36 C37 C32 121.5(3) . .
C36 C37 C38 128.6(3) . .
C32 C37 C38 109.9(3) . .
C42 C38 C37 110.5(2) . .
C42 C38 C39 100.8(2) . .
C37 C38 C39 114.5(2) . .
C42 C38 C26 112.2(2) . .
C37 C38 C26 102.0(2) . .
C39 C38 C26 117.1(3) . .
C40 C39 C40 119.6(3) 2_655 .
C40 C39 C38 129.3(3) 2_655 .
C40 C39 C38 110.9(2) . .
C39 C40 C39 120.4(3) 3_665 .
C39 C40 C41 133.3(3) 3_665 .
C39 C40 C41 106.1(2) . .
C42 C41 C40 110.9(2) . .
C42 C41 S2 111.0(2) . .
C40 C41 S2 138.0(2) . .
C41 C42 C43 114.2(3) . .
C41 C42 C38 111.3(2) . .
C43 C42 C38 134.5(3) . .
C44 C43 C42 111.9(3) . .
C43 C44 C45 127.6(3) . .
C43 C44 S2 111.6(2) . .
C45 C44 S2 120.8(3) . .
C46 C45 C44 115.1(4) . .
C45 C46 C47 112.9(5) . .
C48 C47 C46 113.1(6) . .
C47 C48 C49 119.8(6) . .
C48 C49 C50 121.8(7) . .
Cl1 C51 Cl2 111.1(3) . .
Cl1 C51 Cl3 109.9(3) . .
Cl2 C51 Cl3 110.4(3) . .
O1 C52 C52 81(2) . 2_765
O1 C52 C52 129.8(18) . 3_675
C52 C52 C52 60.003(3) 2_765 3_675
C53 O2 C53 81(2) 2_765 .
C53 O2 C53 81(2) 2_765 3_675
C53 O2 C53 81(2) . 3_675
O2 C53 C53 49.7(10) . 2_765
O2 C53 C53 49.7(10) . 3_675
C53 C53 C53 60.002(6) 2_765 3_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C16 1.719(3) .
S1 C19 1.739(3) .
C1 C2 1.386(5) .
C1 C6 1.399(5) .
C1 C13 1.526(5) .
C2 C3 1.392(6) .
C3 C4 1.369(7) .
C4 C5 1.381(6) .
C5 C6 1.395(5) .
C6 C7 1.452(5) .
C7 C8 1.402(5) .
C7 C12 1.403(5) .
C8 C9 1.370(6) .
C9 C10 1.386(7) .
C10 C11 1.405(6) .
C11 C12 1.369(5) .
C12 C13 1.524(4) .
C13 C17 1.516(4) .
C13 C14 1.532(4) .
C14 C15 1.388(4) 2_655
C14 C15 1.421(4) .
C15 C14 1.388(4) 3_665
C15 C16 1.461(4) .
C16 C17 1.362(4) .
C17 C18 1.422(4) .
C18 C19 1.365(5) .
C19 C20 1.508(5) .
C20 C21 1.525(6) .
C21 C22 1.521(6) .
C22 C23 1.456(7) .
C23 C24 1.468(9) .
C24 C25 1.482(15) .
C24 C25' 1.603(16) .
S2 C41 1.719(3) .
S2 C44 1.750(4) .
C26 C27 1.369(5) .
C26 C31 1.409(5) .
C26 C38 1.529(4) .
C27 C28 1.399(5) .
C28 C29 1.393(8) .
C29 C30 1.364(8) .
C30 C31 1.394(5) .
C31 C32 1.454(6) .
C32 C33 1.387(6) .
C32 C37 1.404(5) .
C33 C34 1.381(7) .
C34 C35 1.375(7) .
C35 C36 1.394(5) .
C36 C37 1.370(5) .
C37 C38 1.527(4) .
C38 C42 1.516(4) .
C38 C39 1.528(4) .
C39 C40 1.381(4) 2_655
C39 C40 1.422(4) .
C40 C39 1.381(4) 3_665
C40 C41 1.465(4) .
C41 C42 1.357(4) .
C42 C43 1.421(4) .
C43 C44 1.351(5) .
C44 C45 1.509(5) .
C45 C46 1.464(7) .
C46 C47 1.552(7) .
C47 C48 1.456(10) .
C48 C49 1.463(9) .
C49 C50 1.544(11) .
Cl1 C51 1.743(5) .
Cl2 C51 1.752(4) .
Cl3 C51 1.758(5) .
O1 C52 1.237(18) .
C52 C52 1.89(5) 2_765
C52 C52 1.89(5) 3_675
O2 C53 1.280(17) 2_765
O2 C53 1.280(17) .
O2 C53 1.280(17) 3_675
C53 C53 1.65(4) 2_765
C53 C53 1.65(4) 3_675
