# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Hiroki Akutsu'
_publ_contact_author_email       AKUTSU@SCI.U-HYOGO.AC.JP

_publ_section_title              
;
A new anionic acceptor,
2-sulfo-3,5,6-trichloro-1,4-benzoquinone, and its charge-transfer salts
;
loop_
_publ_author_name
'Hiroki Akutsu'
'Shinichi Nakatsuji'
'Scott S. Turner'
'Jun-ichi Yamada'

# Attachment 'ET3cas2.cif'

data__Template_texray.inf
_database_code_depnum_ccdc_archive 'CCDC 731817'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C42 H24 Cl6 O10 S26 '
_chemical_formula_moiety         '3(C10 H8 S8), 2(C6 Cl3 O5 S)'
_chemical_formula_weight         1734.92
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_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_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   9.2614(4)
_cell_length_b                   16.7417(10)
_cell_length_c                   19.954(2)
_cell_angle_alpha                87.376(2)
_cell_angle_beta                 85.7750(10)
_cell_angle_gamma                80.5120(10)
_cell_volume                     3041.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    294.1

#------------------------------------------------------------------------------

_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1748.00
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction,
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_T_max  1.0371

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device_type  'Quantum CCD1 on Rigaku AFC-7R'
_diffrn_measurement_method       PHIOMEGA
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25472
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_theta_max         27.51
_diffrn_measured_fraction_theta_max 0.879
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.879
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using reflections with F² > 3.0 sigma(F²).
The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are
based on F, with F set to zero for negative F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12262
_reflns_number_gt                4286
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.0596
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4286
_refine_ls_number_parameters     787
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Chebychev polynomial with 4 parameters (Carruthers & Watkin, 1979)
18.0337 3.6645 15.2114 5.3198
;
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl(1) Cl 0.3886(3) 0.4540(2) -0.12609(15) 0.0702(10) Uani 1.00 1 d . . .
Cl(2) Cl 0.9219(3) 0.4332(2) -0.03464(15) 0.0707(10) Uani 1.00 1 d . . .
Cl(3) Cl 0.2892(2) 0.34909(19) 0.00080(14) 0.0575(8) Uani 1.00 1 d . . .
Cl(4) Cl 1.1546(3) 0.05821(19) 0.10287(13) 0.0599(9) Uani 1.00 1 d . . .
Cl(5) Cl 0.6019(3) 0.1095(2) 0.02798(16) 0.0815(11) Uani 1.00 1 d . . .
Cl(6) Cl 1.2604(2) 0.14272(19) -0.03347(13) 0.0573(9) Uani 1.00 1 d . . .
S(1) S 0.1654(2) 0.47200(16) 0.73800(12) 0.0431(7) Uani 1.00 1 d . . .
S(2) S 0.0705(3) 0.27707(16) 0.74101(13) 0.0494(8) Uani 1.00 1 d . . .
S(3) S 0.2753(2) 0.43528(16) 0.59903(12) 0.0420(7) Uani 1.00 1 d . . .
S(4) S 0.1926(2) 0.27407(16) 0.60052(12) 0.0420(7) Uani 1.00 1 d . . .
S(5) S 0.4484(3) 0.40806(16) 0.45657(12) 0.0470(8) Uani 1.00 1 d . . .
S(6) S 0.3631(2) 0.24784(16) 0.45038(12) 0.0429(7) Uani 1.00 1 d . . .
S(7) S 0.6286(3) 0.39685(18) 0.32869(13) 0.0573(9) Uani 1.00 1 d . . .
S(8) S 0.5210(3) 0.20793(16) 0.31979(13) 0.0492(8) Uani 1.00 1 d . . .
S(9) S 0.7388(3) 0.45027(16) 0.66468(13) 0.0554(9) Uani 1.00 1 d . . .
S(10) S 0.6193(3) 0.26431(18) 0.65336(15) 0.0626(9) Uani 1.00 1 d . . .
S(11) S 0.8770(2) 0.41622(16) 0.53035(12) 0.0409(7) Uani 1.00 1 d . . .
S(12) S 0.7813(3) 0.25979(16) 0.52036(12) 0.0453(8) Uani 1.00 1 d . . .
S(13) S 1.0481(2) 0.39542(16) 0.38470(11) 0.0407(7) Uani 1.00 1 d . . .
S(14) S 0.9671(2) 0.23545(15) 0.37659(12) 0.0417(7) Uani 1.00 1 d . . .
S(15) S 1.2052(3) 0.39504(16) 0.25059(12) 0.0450(8) Uani 1.00 1 d . . .
S(16) S 1.1018(3) 0.20360(15) 0.24086(12) 0.0449(7) Uani 1.00 1 d . . .
S(17) S 0.3831(2) 0.13375(16) 0.71428(13) 0.0471(8) Uani 1.00 1 d . . .
S(18) S 0.5791(3) -0.04999(17) 0.77404(12) 0.0490(8) Uani 1.00 1 d . . .
S(19) S 0.5382(3) 0.08872(16) 0.58484(12) 0.0455(7) Uani 1.00 1 d . . .
S(20) S 0.7037(2) -0.06391(16) 0.63326(12) 0.0427(7) Uani 1.00 1 d . . .
S(21) S 0.7072(2) 0.06602(16) 0.43904(12) 0.0454(7) Uani 1.00 1 d . . .
S(22) S 0.8795(3) -0.08632(16) 0.48665(12) 0.0473(8) Uani 1.00 1 d . . .
S(23) S 0.8513(3) 0.06368(18) 0.30236(13) 0.0537(8) Uani 1.00 1 d . . .
S(24) S 1.0565(3) -0.11849(18) 0.35936(14) 0.0579(9) Uani 1.00 1 d . . .
S(25) S 0.8490(2) 0.30648(19) 0.08930(13) 0.0479(8) Uani 1.00 1 d . . .
S(26) S 0.7048(2) 0.20790(15) -0.11654(12) 0.0387(7) Uani 1.00 1 d . . .
O(1) O 0.6878(8) 0.4814(4) -0.1192(3) 0.064(2) Uani 1.00 1 d . . .
O(2) O 0.5139(7) 0.3205(5) 0.0962(3) 0.064(2) Uani 1.00 1 d . . .
O(3) O 0.8439(7) 0.3684(4) 0.1388(3) 0.064(2) Uani 1.00 1 d . . .
O(4) O 0.7928(7) 0.2354(4) 0.1148(3) 0.058(2) Uani 1.00 1 d . . .
O(5) O 0.9870(7) 0.2892(4) 0.0512(3) 0.064(2) Uani 1.00 1 d . . .
O(6) O 0.8453(8) 0.0437(4) 0.1029(3) 0.066(2) Uani 1.00 1 d . . .
O(7) O 1.0311(7) 0.1713(4) -0.1252(3) 0.052(2) Uani 1.00 1 d . . .
O(8) O 0.5569(7) 0.2181(4) -0.0860(3) 0.054(2) Uani 1.00 1 d . . .
O(9) O 0.7312(7) 0.1532(4) -0.1706(3) 0.056(2) Uani 1.00 1 d . . .
O(10) O 0.7606(7) 0.2824(4) -0.1311(3) 0.049(2) Uani 1.00 1 d . . .
C(1) C 0.0523(12) 0.4252(6) 0.7995(4) 0.055(3) Uani 1.00 1 d . . .
C(2) C 0.0934(14) 0.3383(7) 0.8108(5) 0.069(4) Uani 1.00 1 d . . .
C(3) C 0.1907(8) 0.4021(5) 0.6733(4) 0.031(2) Uani 1.00 1 d . . .
C(4) C 0.1539(10) 0.3274(5) 0.6753(4) 0.034(2) Uani 1.00 1 d . . .
C(5) C 0.2813(9) 0.3465(5) 0.5573(4) 0.033(2) Uani 1.00 1 d . . .
C(6) C 0.3590(9) 0.3332(5) 0.4966(4) 0.037(2) Uani 1.00 1 d . . .
C(7) C 0.5164(10) 0.3503(6) 0.3869(4) 0.036(2) Uani 1.00 1 d . . .
C(8) C 0.4779(9) 0.2767(5) 0.3837(3) 0.031(2) Uani 1.00 1 d . . .
C(9) C 0.6086(14) 0.3472(7) 0.2556(5) 0.070(4) Uani 1.00 1 d . . .
C(10) C 0.6374(12) 0.2569(6) 0.2602(4) 0.055(3) Uani 1.00 1 d . . .
C(13) C 0.7718(10) 0.3831(6) 0.5996(4) 0.039(3) Uani 1.00 1 d . . .
C(14) C 0.7271(10) 0.3121(5) 0.5949(4) 0.037(2) Uani 1.00 1 d . . .
C(15) C 0.8821(9) 0.3311(5) 0.4841(4) 0.038(2) Uani 1.00 1 d . . .
C(16) C 0.9599(9) 0.3213(6) 0.4227(4) 0.041(2) Uani 1.00 1 d . . .
C(17) C 1.1078(10) 0.3444(5) 0.3116(4) 0.037(2) Uani 1.00 1 d . . .
C(18) C 1.0705(9) 0.2702(5) 0.3067(4) 0.033(2) Uani 1.00 1 d . . .
C(19) C 1.1795(10) 0.3440(5) 0.1767(4) 0.039(2) Uani 1.00 1 d . . .
C(20) C 1.2194(10) 0.2536(5) 0.1820(4) 0.042(3) Uani 1.00 1 d . . .
C(23) C 0.5078(9) 0.0641(5) 0.6693(4) 0.034(2) Uani 1.00 1 d . . .
C(24) C 0.5843(9) -0.0071(5) 0.6923(4) 0.032(2) Uani 1.00 1 d . . .
C(25) C 0.6692(9) 0.0059(4) 0.5674(4) 0.033(2) Uani 1.00 1 d . . .
C(26) C 0.7438(9) -0.0047(5) 0.5045(4) 0.036(2) Uani 1.00 1 d . . .
C(27) C 0.8413(10) 0.0164(5) 0.3811(4) 0.037(2) Uani 1.00 1 d . . .
C(28) C 0.9187(10) -0.0537(5) 0.4039(3) 0.033(2) Uani 1.00 1 d . . .
C(29) C 0.9954(14) -0.0013(8) 0.2592(5) 0.078(4) Uani 1.00 1 d . . .
C(30) C 1.0171(16) -0.0841(7) 0.2755(5) 0.089(5) Uani 1.00 1 d . . .
C(31) C 0.6533(11) 0.4384(6) -0.0724(4) 0.042(3) Uani 1.00 1 d . . .
C(32) C 0.5029(10) 0.4168(6) -0.0639(4) 0.043(3) Uani 1.00 1 d . . .
C(33) C 0.7542(10) 0.4033(6) -0.0204(4) 0.039(2) Uani 1.00 1 d . . .
C(34) C 0.4587(9) 0.3730(6) -0.0117(4) 0.038(2) Uani 1.00 1 d . . .
C(35) C 0.7202(10) 0.3548(6) 0.0307(4) 0.043(3) Uani 1.00 1 d . . .
C(36) C 0.5606(10) 0.3448(5) 0.0429(4) 0.042(3) Uani 1.00 1 d . . .
C(37) C 0.8845(11) 0.0823(5) 0.0543(4) 0.043(3) Uani 1.00 1 d . . .
C(38) C 1.0391(10) 0.0936(5) 0.0412(4) 0.037(2) Uani 1.00 1 d . . .
C(39) C 0.7804(10) 0.1209(5) 0.0050(4) 0.039(2) Uani 1.00 1 d . . .
C(40) C 1.0817(10) 0.1294(5) -0.0162(4) 0.038(2) Uani 1.00 1 d . . .
C(41) C 0.8218(9) 0.1577(5) -0.0523(4) 0.034(2) Uani 1.00 1 d . . .
C(42) C 0.9825(9) 0.1551(5) -0.0701(4) 0.029(2) Uani 1.00 1 d . . .
C(111) C 0.609(2) 0.4090(16) 0.7209(10) 0.055(6) Uani 0.50 1 d P . .
C(112) C 0.685(2) 0.3844(13) 0.7331(9) 0.022(4) Uani 0.50 1 d P . .
C(121) C 0.633(2) 0.3191(19) 0.7239(11) 0.055(6) Uani 0.50 1 d P . .
C(122) C 0.564(2) 0.3373(13) 0.7167(9) 0.022(4) Uani 0.50 1 d P . .
C(211) C 0.360(2) 0.0765(14) 0.7965(8) 0.034(4) Uani 0.50 1 d P . .
C(212) C 0.416(2) 0.1080(13) 0.7969(10) 0.044(5) Uani 0.50 1 d P . .
C(221) C 0.494(2) 0.0359(12) 0.8231(8) 0.034(4) Uani 0.50 1 d P . .
C(222) C 0.419(2) 0.0118(12) 0.8112(10) 0.044(5) Uani 0.50 1 d P . .
H(1) H 0.0500 0.4522 0.8405 0.066 Uiso 1.00 1 c R . .
H(2) H -0.0436 0.4330 0.7838 0.066 Uiso 1.00 1 c R . .
H(3) H 0.0376 0.3216 0.8492 0.084 Uiso 1.00 1 c R . .
H(4) H 0.1944 0.3294 0.8195 0.084 Uiso 1.00 1 c R . .
H(5) H 0.5096 0.3625 0.2446 0.086 Uiso 1.00 1 c R . .
H(6) H 0.6720 0.3654 0.2207 0.086 Uiso 1.00 1 c R . .
H(7) H 0.7357 0.2419 0.2723 0.065 Uiso 1.00 1 c R . .
H(8) H 0.6284 0.2372 0.2170 0.065 Uiso 1.00 1 c R . .
H(13) H 1.0782 0.3556 0.1688 0.046 Uiso 1.00 1 c R . .
H(14) H 1.2351 0.3645 0.1399 0.046 Uiso 1.00 1 c R . .
H(15) H 1.3167 0.2418 0.1961 0.051 Uiso 1.00 1 c R . .
H(16) H 1.2167 0.2324 0.1389 0.051 Uiso 1.00 1 c R . .
H(21) H 0.9796 0.0054 0.2126 0.087 Uiso 1.00 1 c R . .
H(22) H 1.0844 0.0166 0.2674 0.087 Uiso 1.00 1 c R . .
H(23) H 1.0945 -0.1098 0.2461 0.102 Uiso 1.00 1 c R . .
H(24) H 0.9281 -0.1017 0.2668 0.102 Uiso 1.00 1 c R . .
H(91) H 0.6292 0.4245 0.7654 0.037 Uiso 0.50 1 c R . .
H(92) H 0.7716 0.3423 0.7441 0.037 Uiso 0.50 1 c R . .
H(101) H 0.5175 0.4321 0.7103 0.037 Uiso 0.50 1 c R . .
H(102) H 0.6587 0.4127 0.7741 0.037 Uiso 0.50 1 c R . .
H(111) H 0.5435 0.3099 0.7531 0.037 Uiso 0.50 1 c R . .
H(112) H 0.4804 0.3757 0.7037 0.037 Uiso 0.50 1 c R . .
H(121) H 0.7130 0.3003 0.7426 0.037 Uiso 0.50 1 c R . .
H(122) H 0.5269 0.3090 0.7580 0.037 Uiso 0.50 1 c R . .
H(171) H 0.3085 0.1156 0.8303 0.080 Uiso 0.50 1 c R . .
H(172) H 0.5123 0.1170 0.8068 0.080 Uiso 0.50 1 c R . .
H(181) H 0.2933 0.0386 0.7928 0.080 Uiso 0.50 1 c R . .
H(182) H 0.3456 0.1349 0.8272 0.080 Uiso 0.50 1 c R . .
H(191) H 0.4764 0.0179 0.8681 0.080 Uiso 0.50 1 c R . .
H(192) H 0.3331 -0.0033 0.7957 0.080 Uiso 0.50 1 c R . .
H(201) H 0.5605 0.0741 0.8218 0.080 Uiso 0.50 1 c R . .
H(202) H 0.4155 0.0004 0.8601 0.080 Uiso 0.50 1 c R . .


#==============================================================================

_computing_data_collection       'Rigaku Diffractometer Controller'
_computing_cell_refinement       'Rigaku Diffractometer Controller'
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl(1) C(32) 1.719(9) yes . .
Cl(2) C(33) 1.709(10) yes . .
Cl(3) C(34) 1.682(10) yes . .
Cl(4) C(38) 1.710(9) yes . .
Cl(5) C(39) 1.722(9) yes . .
Cl(6) C(40) 1.714(10) yes . .
S(1) C(1) 1.791(11) yes . .
S(1) C(3) 1.760(9) yes . .
S(2) C(2) 1.812(12) yes . .
S(2) C(4) 1.729(9) yes . .
S(3) C(3) 1.736(8) yes . .
S(3) C(5) 1.727(9) yes . .
S(4) C(4) 1.759(9) yes . .
S(4) C(5) 1.737(9) yes . .
S(5) C(6) 1.745(9) yes . .
S(5) C(7) 1.748(9) yes . .
S(6) C(6) 1.730(9) yes . .
S(6) C(8) 1.742(8) yes . .
S(7) C(7) 1.745(9) yes . .
S(7) C(9) 1.747(11) yes . .
S(8) C(8) 1.738(8) yes . .
S(8) C(10) 1.806(11) yes . .
S(9) C(13) 1.734(9) yes . .
S(9) C(111) 1.78(2) yes . .
S(9) C(112) 1.81(2) yes . .
S(10) C(14) 1.733(9) yes . .
S(10) C(121) 1.74(2) yes . .
S(10) C(122) 1.79(2) yes . .
S(11) C(13) 1.753(9) yes . .
S(11) C(15) 1.725(10) yes . .
S(12) C(14) 1.760(9) yes . .
S(12) C(15) 1.734(10) yes . .
S(13) C(16) 1.714(10) yes . .
S(13) C(17) 1.733(8) yes . .
S(14) C(16) 1.731(10) yes . .
S(14) C(18) 1.765(8) yes . .
S(15) C(17) 1.734(9) yes . .
S(15) C(19) 1.787(9) yes . .
S(16) C(18) 1.739(9) yes . .
S(16) C(20) 1.813(9) yes . .
S(17) C(23) 1.731(8) yes . .
S(17) C(211) 1.878(19) yes . .
S(17) C(212) 1.72(2) yes . .
S(18) C(24) 1.752(8) yes . .
S(18) C(221) 1.814(19) yes . .
S(18) C(222) 1.79(2) yes . .
S(19) C(23) 1.730(8) yes . .
S(19) C(25) 1.715(8) yes . .
S(20) C(24) 1.755(8) yes . .
S(20) C(25) 1.730(8) yes . .
S(21) C(26) 1.736(8) yes . .
S(21) C(27) 1.762(9) yes . .
S(22) C(26) 1.728(8) yes . .
S(22) C(28) 1.746(8) yes . .
S(23) C(27) 1.730(9) yes . .
S(23) C(29) 1.774(12) yes . .
S(24) C(28) 1.750(8) yes . .
S(24) C(30) 1.789(11) yes . .
S(25) O(3) 1.458(8) yes . .
S(25) O(4) 1.433(8) yes . .
S(25) O(5) 1.432(6) yes . .
S(25) C(35) 1.801(9) yes . .
S(26) O(8) 1.445(6) yes . .
S(26) O(9) 1.428(7) yes . .
S(26) O(10) 1.437(7) yes . .
S(26) C(41) 1.825(9) yes . .
O(1) C(31) 1.210(12) yes . .
O(2) C(36) 1.199(11) yes . .
O(6) C(37) 1.206(12) yes . .
O(7) C(42) 1.195(10) yes . .
C(1) C(2) 1.454(15) yes . .
C(3) C(4) 1.347(13) yes . .
C(5) C(6) 1.371(11) yes . .
C(7) C(8) 1.343(14) yes . .
C(9) C(10) 1.490(16) yes . .
C(13) C(14) 1.331(14) yes . .
C(15) C(16) 1.377(12) yes . .
C(17) C(18) 1.353(13) yes . .
C(19) C(20) 1.499(13) yes . .
C(23) C(24) 1.363(12) yes . .
C(25) C(26) 1.392(12) yes . .
C(27) C(28) 1.349(12) yes . .
C(29) C(30) 1.393(18) yes . .
C(31) C(32) 1.491(14) yes . .
C(31) C(33) 1.483(13) yes . .
C(32) C(34) 1.326(13) yes . .
C(33) C(35) 1.327(13) yes . .
C(34) C(36) 1.502(13) yes . .
C(35) C(36) 1.515(14) yes . .
C(37) C(38) 1.478(14) yes . .
C(37) C(39) 1.481(13) yes . .
C(38) C(40) 1.333(12) yes . .
C(39) C(41) 1.334(12) yes . .
C(40) C(42) 1.468(12) yes . .
C(41) C(42) 1.498(12) yes . .
C(111) C(112) 0.80(3) yes . .
C(111) C(121) 1.48(4) yes . .
C(111) C(122) 1.34(3) yes . .
C(112) C(121) 1.29(4) yes . .
C(112) C(122) 1.54(3) yes . .
C(121) C(122) 0.68(3) yes . .
C(211) C(212) 0.80(3) yes . .
C(211) C(221) 1.43(2) yes . .
C(211) C(222) 1.16(2) yes . .
C(212) C(221) 1.40(2) yes . .
C(212) C(222) 1.62(3) yes . .
C(221) C(222) 0.91(3) yes . .
C(1) H(1) 0.950 no . .
C(1) H(2) 0.950 no . .
C(2) H(3) 0.950 no . .
C(2) H(4) 0.950 no . .
C(9) H(5) 0.950 no . .
C(9) H(6) 0.950 no . .
C(10) H(7) 0.950 no . .
C(10) H(8) 0.950 no . .
C(19) H(13) 0.950 no . .
C(19) H(14) 0.950 no . .
C(20) H(15) 0.950 no . .
C(20) H(16) 0.950 no . .
C(29) H(21) 0.950 no . .
C(29) H(22) 0.950 no . .
C(30) H(23) 0.950 no . .
C(30) H(24) 0.950 no . .
C(111) H(91) 0.975 no . .
C(111) H(101) 0.909 no . .
C(112) H(92) 1.007 no . .
C(112) H(102) 0.959 no . .
C(121) H(111) 1.005 no . .
C(121) H(121) 0.864 no . .
C(122) H(112) 0.965 no . .
C(122) H(122) 0.999 no . .
C(211) H(171) 1.002 no . .
C(211) H(181) 0.967 no . .
C(212) H(172) 0.963 no . .
C(212) H(182) 0.931 no . .
C(221) H(191) 0.945 no . .
C(221) H(201) 0.959 no . .
C(222) H(181) 1.252 no . .
C(222) H(192) 0.950 no . .
C(222) H(202) 0.985 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(1) S(1) C(3) 101.7(4) yes . . .
C(2) S(2) C(4) 100.8(5) yes . . .
C(3) S(3) C(5) 95.5(4) yes . . .
C(4) S(4) C(5) 95.4(4) yes . . .
C(6) S(5) C(7) 94.7(4) yes . . .
C(6) S(6) C(8) 96.1(4) yes . . .
C(7) S(7) C(9) 101.0(5) yes . . .
C(8) S(8) C(10) 103.5(4) yes . . .
C(13) S(9) C(111) 103.8(9) yes . . .
C(13) S(9) C(112) 100.6(7) yes . . .
C(111) S(9) C(112) 25.8(9) yes . . .
C(14) S(10) C(121) 99.9(10) yes . . .
C(14) S(10) C(122) 104.1(7) yes . . .
C(121) S(10) C(122) 22.2(10) yes . . .
C(13) S(11) C(15) 95.7(4) yes . . .
C(14) S(12) C(15) 95.3(4) yes . . .
C(16) S(13) C(17) 96.3(4) yes . . .
C(16) S(14) C(18) 95.4(4) yes . . .
C(17) S(15) C(19) 101.3(4) yes . . .
C(18) S(16) C(20) 101.7(4) yes . . .
C(23) S(17) C(211) 101.3(7) yes . . .
C(23) S(17) C(212) 103.9(7) yes . . .
C(211) S(17) C(212) 25.2(11) yes . . .
C(24) S(18) C(221) 102.0(6) yes . . .
C(24) S(18) C(222) 100.6(7) yes . . .
C(221) S(18) C(222) 29.1(10) yes . . .
C(23) S(19) C(25) 96.2(4) yes . . .
C(24) S(20) C(25) 95.0(4) yes . . .
C(26) S(21) C(27) 95.5(4) yes . . .
C(26) S(22) C(28) 94.9(4) yes . . .
C(27) S(23) C(29) 102.4(4) yes . . .
C(28) S(24) C(30) 99.4(5) yes . . .
O(3) S(25) O(4) 114.2(4) yes . . .
O(3) S(25) O(5) 113.8(4) yes . . .
O(3) S(25) C(35) 102.6(4) yes . . .
O(4) S(25) O(5) 113.6(4) yes . . .
O(4) S(25) C(35) 105.5(4) yes . . .
O(5) S(25) C(35) 105.7(4) yes . . .
O(8) S(26) O(9) 114.3(4) yes . . .
O(8) S(26) O(10) 114.3(4) yes . . .
O(8) S(26) C(41) 105.9(4) yes . . .
O(9) S(26) O(10) 113.8(4) yes . . .
O(9) S(26) C(41) 103.8(4) yes . . .
O(10) S(26) C(41) 103.2(4) yes . . .
S(1) C(1) C(2) 116.1(7) yes . . .
S(2) C(2) C(1) 115.2(7) yes . . .
S(1) C(3) S(3) 114.4(5) yes . . .
S(1) C(3) C(4) 127.8(6) yes . . .
S(3) C(3) C(4) 117.8(6) yes . . .
S(2) C(4) S(4) 115.2(5) yes . . .
S(2) C(4) C(3) 129.0(6) yes . . .
S(4) C(4) C(3) 115.8(6) yes . . .
S(3) C(5) S(4) 115.1(4) yes . . .
S(3) C(5) C(6) 121.7(7) yes . . .
S(4) C(5) C(6) 123.1(7) yes . . .
S(5) C(6) S(6) 114.9(5) yes . . .
S(5) C(6) C(5) 120.8(7) yes . . .
S(6) C(6) C(5) 124.1(7) yes . . .
S(5) C(7) S(7) 114.6(6) yes . . .
S(5) C(7) C(8) 117.9(6) yes . . .
S(7) C(7) C(8) 127.4(6) yes . . .
S(6) C(8) S(8) 115.4(5) yes . . .
S(6) C(8) C(7) 116.1(6) yes . . .
S(8) C(8) C(7) 128.4(6) yes . . .
S(7) C(9) C(10) 116.3(7) yes . . .
S(8) C(10) C(9) 117.0(7) yes . . .
S(9) C(13) S(11) 113.9(6) yes . . .
S(9) C(13) C(14) 129.2(7) yes . . .
S(11) C(13) C(14) 116.9(6) yes . . .
S(10) C(14) S(12) 115.1(5) yes . . .
S(10) C(14) C(13) 128.0(7) yes . . .
S(12) C(14) C(13) 116.9(6) yes . . .
S(11) C(15) S(12) 115.1(4) yes . . .
S(11) C(15) C(16) 122.0(7) yes . . .
S(12) C(15) C(16) 122.9(7) yes . . .
S(13) C(16) S(14) 115.4(5) yes . . .
S(13) C(16) C(15) 122.3(8) yes . . .
S(14) C(16) C(15) 122.2(8) yes . . .
S(13) C(17) S(15) 116.6(5) yes . . .
S(13) C(17) C(18) 117.1(6) yes . . .
S(15) C(17) C(18) 126.3(6) yes . . .
S(14) C(18) S(16) 113.5(5) yes . . .
S(14) C(18) C(17) 115.9(6) yes . . .
S(16) C(18) C(17) 130.6(6) yes . . .
S(15) C(19) C(20) 114.5(6) yes . . .
S(16) C(20) C(19) 115.0(6) yes . . .
S(17) C(23) S(19) 115.6(4) yes . . .
S(17) C(23) C(24) 127.9(6) yes . . .
S(19) C(23) C(24) 116.5(6) yes . . .
S(18) C(24) S(20) 115.2(4) yes . . .
S(18) C(24) C(23) 128.2(6) yes . . .
S(20) C(24) C(23) 116.5(6) yes . . .
S(19) C(25) S(20) 115.7(5) yes . . .
S(19) C(25) C(26) 122.4(6) yes . . .
S(20) C(25) C(26) 121.8(6) yes . . .
S(21) C(26) S(22) 115.8(4) yes . . .
S(21) C(26) C(25) 121.1(6) yes . . .
S(22) C(26) C(25) 123.1(6) yes . . .
S(21) C(27) S(23) 115.0(5) yes . . .
S(21) C(27) C(28) 115.5(6) yes . . .
S(23) C(27) C(28) 129.4(6) yes . . .
S(22) C(28) S(24) 114.5(4) yes . . .
S(22) C(28) C(27) 118.2(6) yes . . .
S(24) C(28) C(27) 127.2(6) yes . . .
S(23) C(29) C(30) 119.4(9) yes . . .
S(24) C(30) C(29) 119.6(9) yes . . .
O(1) C(31) C(32) 120.9(9) yes . . .
O(1) C(31) C(33) 123.6(9) yes . . .
C(32) C(31) C(33) 115.5(8) yes . . .
Cl(1) C(32) C(31) 115.4(6) yes . . .
Cl(1) C(32) C(34) 121.8(7) yes . . .
C(31) C(32) C(34) 122.7(8) yes . . .
Cl(2) C(33) C(31) 111.3(6) yes . . .
Cl(2) C(33) C(35) 123.8(7) yes . . .
C(31) C(33) C(35) 124.9(9) yes . . .
Cl(3) C(34) C(32) 124.4(7) yes . . .
Cl(3) C(34) C(36) 115.7(6) yes . . .
C(32) C(34) C(36) 119.9(8) yes . . .
S(25) C(35) C(33) 124.0(7) yes . . .
S(25) C(35) C(36) 118.6(6) yes . . .
C(33) C(35) C(36) 117.3(8) yes . . .
O(2) C(36) C(34) 120.3(8) yes . . .
O(2) C(36) C(35) 121.2(8) yes . . .
C(34) C(36) C(35) 118.3(7) yes . . .
O(6) C(37) C(38) 121.6(8) yes . . .
O(6) C(37) C(39) 121.8(9) yes . . .
C(38) C(37) C(39) 116.6(8) yes . . .
Cl(4) C(38) C(37) 116.3(6) yes . . .
Cl(4) C(38) C(40) 123.7(7) yes . . .
C(37) C(38) C(40) 120.0(8) yes . . .
Cl(5) C(39) C(37) 112.6(6) yes . . .
Cl(5) C(39) C(41) 123.9(7) yes . . .
C(37) C(39) C(41) 123.4(8) yes . . .
Cl(6) C(40) C(38) 121.3(7) yes . . .
Cl(6) C(40) C(42) 115.8(6) yes . . .
C(38) C(40) C(42) 122.7(8) yes . . .
S(26) C(41) C(39) 127.5(7) yes . . .
S(26) C(41) C(42) 113.8(6) yes . . .
C(39) C(41) C(42) 118.5(7) yes . . .
O(7) C(42) C(40) 120.1(8) yes . . .
O(7) C(42) C(41) 123.1(8) yes . . .
C(40) C(42) C(41) 116.8(7) yes . . .
S(9) C(111) C(112) 79(2) yes . . .
S(9) C(111) C(121) 113.4(16) yes . . .
S(9) C(111) C(122) 126.9(16) yes . . .
C(112) C(111) C(121) 60(2) yes . . .
C(112) C(111) C(122) 88(2) yes . . .
C(121) C(111) C(122) 27.3(14) yes . . .
S(9) C(112) C(111) 75(2) yes . . .
S(9) C(112) C(121) 123.0(16) yes . . .
S(9) C(112) C(122) 113.7(13) yes . . .
C(111) C(112) C(121) 87(3) yes . . .
C(111) C(112) C(122) 61(2) yes . . .
C(121) C(112) C(122) 26.1(14) yes . . .
S(10) C(121) C(111) 121.3(16) yes . . .
S(10) C(121) C(112) 133.6(18) yes . . .
S(10) C(121) C(122) 83(2) yes . . .
C(111) C(121) C(112) 32.7(15) yes . . .
C(111) C(121) C(122) 65(3) yes . . .
C(112) C(121) C(122) 97(3) yes . . .
S(10) C(122) C(111) 127.2(15) yes . . .
S(10) C(122) C(112) 114.1(12) yes . . .
S(10) C(122) C(121) 75(2) yes . . .
C(111) C(122) C(112) 31.5(13) yes . . .
C(111) C(122) C(121) 88(3) yes . . .
C(112) C(122) C(121) 57(3) yes . . .
S(17) C(211) C(212) 66.4(19) yes . . .
S(17) C(211) C(221) 115.5(15) yes . . .
S(17) C(211) C(222) 127.3(17) yes . . .
C(212) C(211) C(221) 71(2) yes . . .
C(212) C(211) C(222) 110(2) yes . . .
C(221) C(211) C(222) 39.2(16) yes . . .
S(17) C(212) C(211) 88(2) yes . . .
S(17) C(212) C(221) 128.2(15) yes . . .
S(17) C(212) C(222) 110.4(15) yes . . .
C(211) C(212) C(221) 76(2) yes . . .
C(211) C(212) C(222) 43(2) yes . . .
C(221) C(212) C(222) 34.0(13) yes . . .
S(18) C(221) C(211) 112.3(14) yes . . .
S(18) C(221) C(212) 125.1(14) yes . . .
S(18) C(221) C(222) 74.2(18) yes . . .
C(211) C(221) C(212) 32.7(15) yes . . .
C(211) C(221) C(222) 54.1(19) yes . . .
C(212) C(221) C(222) 86(2) yes . . .
S(18) C(222) C(211) 131.2(19) yes . . .
S(18) C(222) C(212) 113.6(15) yes . . .
S(18) C(222) C(221) 76.6(18) yes . . .
C(211) C(222) C(212) 27.6(16) yes . . .
C(211) C(222) C(221) 87(2) yes . . .
C(212) C(222) C(221) 59.6(18) yes . . .
S(1) C(1) H(1) 108.1 no . . .
S(1) C(1) H(2) 107.0 no . . .
C(2) C(1) H(1) 110.1 no . . .
C(2) C(1) H(2) 105.9 no . . .
H(1) C(1) H(2) 109.5 no . . .
S(2) C(2) H(3) 108.6 no . . .
S(2) C(2) H(4) 108.2 no . . .
C(1) C(2) H(3) 109.0 no . . .
C(1) C(2) H(4) 106.2 no . . .
H(3) C(2) H(4) 109.5 no . . .
S(7) C(9) H(5) 107.1 no . . .
S(7) C(9) H(6) 108.1 no . . .
C(10) C(9) H(5) 106.7 no . . .
C(10) C(9) H(6) 109.1 no . . .
H(5) C(9) H(6) 109.5 no . . .
S(8) C(10) H(7) 108.0 no . . .
S(8) C(10) H(8) 107.6 no . . .
C(9) C(10) H(7) 106.4 no . . .
C(9) C(10) H(8) 108.3 no . . .
H(7) C(10) H(8) 109.5 no . . .
S(15) C(19) H(13) 107.6 no . . .
S(15) C(19) H(14) 108.7 no . . .
C(20) C(19) H(13) 106.8 no . . .
C(20) C(19) H(14) 109.6 no . . .
H(13) C(19) H(14) 109.5 no . . .
S(16) C(20) H(15) 108.4 no . . .
S(16) C(20) H(16) 108.1 no . . .
C(19) C(20) H(15) 107.1 no . . .
C(19) C(20) H(16) 108.7 no . . .
H(15) C(20) H(16) 109.5 no . . .
S(23) C(29) H(21) 107.0 no . . .
S(23) C(29) H(22) 107.1 no . . .
C(30) C(29) H(21) 107.9 no . . .
C(30) C(29) H(22) 105.7 no . . .
H(21) C(29) H(22) 109.5 no . . .
S(24) C(30) H(23) 107.5 no . . .
S(24) C(30) H(24) 106.5 no . . .
C(29) C(30) H(23) 108.2 no . . .
C(29) C(30) H(24) 105.4 no . . .
H(23) C(30) H(24) 109.5 no . . .
S(9) C(111) H(91) 104.8 no . . .
S(9) C(111) H(101) 108.4 no . . .
S(9) C(111) H(102) 102.1 no . . .
C(121) C(111) H(91) 105.2 no . . .
C(121) C(111) H(101) 113.9 no . . .
C(121) C(111) H(102) 93.1 no . . .
H(91) C(111) H(101) 110.8 no . . .
S(9) C(112) H(92) 109.6 no . . .
S(9) C(112) H(102) 112.2 no . . .
C(121) C(112) H(92) 79.8 no . . .
C(121) C(112) H(102) 119.6 no . . .
C(122) C(112) H(92) 105.8 no . . .
C(122) C(112) H(102) 110.7 no . . .
H(91) C(112) H(92) 125.1 no . . .
H(92) C(112) H(102) 104.1 no . . .
S(10) C(121) H(111) 102.7 no . . .
S(10) C(121) H(121) 109.9 no . . .
C(111) C(121) H(111) 99.7 no . . .
C(111) C(121) H(121) 110.4 no . . .
C(112) C(121) H(111) 116.8 no . . .
C(112) C(121) H(121) 78.0 no . . .
C(122) C(121) H(111) 58.2 no . . .
C(122) C(121) H(121) 166.0 no . . .
H(111) C(121) H(121) 112.0 no . . .
S(10) C(122) H(112) 110.5 no . . .
S(10) C(122) H(122) 108.5 no . . .
C(112) C(122) H(112) 108.4 no . . .
C(112) C(122) H(122) 110.6 no . . .
H(112) C(122) H(122) 104.3 no . . .
S(17) C(211) H(171) 108.0 no . . .
S(17) C(211) H(181) 110.0 no . . .
C(221) C(211) H(171) 108.5 no . . .
C(221) C(211) H(181) 110.3 no . . .
H(171) C(211) H(181) 104.0 no . . .
S(17) C(212) H(172) 111.2 no . . .
S(17) C(212) H(182) 113.0 no . . .
C(222) C(212) H(172) 104.6 no . . .
C(222) C(212) H(182) 107.2 no . . .
H(172) C(212) H(182) 110.0 no . . .
S(18) C(221) H(191) 108.9 no . . .
S(18) C(221) H(201) 108.2 no . . .
C(211) C(221) H(191) 110.7 no . . .
C(211) C(221) H(201) 107.5 no . . .
H(191) C(221) H(201) 109.1 no . . .
S(18) C(222) H(192) 110.0 no . . .
S(18) C(222) H(202) 108.1 no . . .
C(212) C(222) H(192) 109.3 no . . .
C(212) C(222) H(202) 109.0 no . . .
H(192) C(222) H(202) 106.6 no . . .
C(111) H(102) C(112) 42.0 no . . .
C(121) H(122) C(122) 35.1 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(1) S(1) C(3) S(3) 171.2(5) ? . . . .
C(1) S(1) C(3) C(4) -9.5(9) ? . . . .
C(3) S(1) C(1) C(2) 43.1(9) ? . . . .
C(2) S(2) C(4) S(4) 166.1(5) ? . . . .
C(2) S(2) C(4) C(3) -15.2(9) ? . . . .
C(4) S(2) C(2) C(1) 48.2(10) ? . . . .
C(3) S(3) C(5) S(4) 5.6(5) ? . . . .
C(3) S(3) C(5) C(6) -170.3(7) ? . . . .
C(5) S(3) C(3) S(1) 177.1(4) ? . . . .
C(5) S(3) C(3) C(4) -2.3(7) ? . . . .
C(4) S(4) C(5) S(3) -6.3(5) ? . . . .
C(4) S(4) C(5) C(6) 169.5(7) ? . . . .
C(5) S(4) C(4) S(2) -176.3(5) ? . . . .
C(5) S(4) C(4) C(3) 4.8(7) ? . . . .
C(6) S(5) C(7) S(7) -177.0(5) ? . . . .
C(6) S(5) C(7) C(8) 3.1(7) ? . . . .
C(7) S(5) C(6) S(6) -5.2(5) ? . . . .
C(7) S(5) C(6) C(5) -179.6(7) ? . . . .
C(6) S(6) C(8) S(8) 179.5(5) ? . . . .
C(6) S(6) C(8) C(7) -3.3(7) ? . . . .
C(8) S(6) C(6) S(5) 5.4(5) ? . . . .
C(8) S(6) C(6) C(5) 179.5(7) ? . . . .
C(7) S(7) C(9) C(10) -52.8(10) ? . . . .
C(9) S(7) C(7) S(5) -155.6(5) ? . . . .
C(9) S(7) C(7) C(8) 24.3(9) ? . . . .
C(8) S(8) C(10) C(9) -31.4(9) ? . . . .
C(10) S(8) C(8) S(6) 179.4(5) ? . . . .
C(10) S(8) C(8) C(7) 2.6(9) ? . . . .
C(13) S(9) C(111) C(112) 86(2) ? . . . .
C(13) S(9) C(111) C(121) 35.1(18) ? . . . .
C(13) S(9) C(111) C(122) 7(2) ? . . . .
C(111) S(9) C(13) S(11) 171.5(9) ? . . . .
C(111) S(9) C(13) C(14) -7.4(12) ? . . . .
C(13) S(9) C(112) C(111) -100(2) ? . . . .
C(13) S(9) C(112) C(121) -24(2) ? . . . .
C(13) S(9) C(112) C(122) -51.3(14) ? . . . .
C(112) S(9) C(13) S(11) -162.3(7) ? . . . .
C(112) S(9) C(13) C(14) 18.8(11) ? . . . .
C(111) S(9) C(112) C(121) 76(2) ? . . . .
C(111) S(9) C(112) C(122) 48(2) ? . . . .
C(112) S(9) C(111) C(121) -51(2) ? . . . .
C(112) S(9) C(111) C(122) -78(2) ? . . . .
C(14) S(10) C(121) C(111) 48(2) ? . . . .
C(14) S(10) C(121) C(112) 10(2) ? . . . .
C(14) S(10) C(121) C(122) 103(3) ? . . . .
C(121) S(10) C(14) S(12) 165.0(9) ? . . . .
C(121) S(10) C(14) C(13) -15.7(12) ? . . . .
C(14) S(10) C(122) C(111) -6(2) ? . . . .
C(14) S(10) C(122) C(112) -39.8(15) ? . . . .
C(14) S(10) C(122) C(121) -82(3) ? . . . .
C(122) S(10) C(14) S(12) -172.7(7) ? . . . .
C(122) S(10) C(14) C(13) 6.6(11) ? . . . .
C(121) S(10) C(122) C(111) 75(3) ? . . . .
C(121) S(10) C(122) C(112) 42(2) ? . . . .
C(122) S(10) C(121) C(111) -55(2) ? . . . .
C(122) S(10) C(121) C(112) -93(4) ? . . . .
C(13) S(11) C(15) S(12) 3.5(5) ? . . . .
C(13) S(11) C(15) C(16) -177.0(7) ? . . . .
C(15) S(11) C(13) S(9) 178.3(5) ? . . . .
C(15) S(11) C(13) C(14) -2.7(8) ? . . . .
C(14) S(12) C(15) S(11) -3.2(5) ? . . . .
C(14) S(12) C(15) C(16) 177.3(7) ? . . . .
C(15) S(12) C(14) S(10) -179.2(5) ? . . . .
C(15) S(12) C(14) C(13) 1.4(8) ? . . . .
C(16) S(13) C(17) S(15) 178.5(5) ? . . . .
C(16) S(13) C(17) C(18) 0.4(7) ? . . . .
C(17) S(13) C(16) S(14) 0.0(5) ? . . . .
C(17) S(13) C(16) C(15) -176.7(7) ? . . . .
C(16) S(14) C(18) S(16) -177.2(4) ? . . . .
C(16) S(14) C(18) C(17) 0.6(7) ? . . . .
C(18) S(14) C(16) S(13) -0.3(4) ? . . . .
C(18) S(14) C(16) C(15) 176.4(7) ? . . . .
C(17) S(15) C(19) C(20) -52.8(7) ? . . . .
C(19) S(15) C(17) S(13) -157.7(5) ? . . . .
C(19) S(15) C(17) C(18) 20.2(9) ? . . . .
C(18) S(16) C(20) C(19) -39.2(7) ? . . . .
C(20) S(16) C(18) S(14) -175.9(4) ? . . . .
C(20) S(16) C(18) C(17) 6.8(9) ? . . . .
C(23) S(17) C(211) C(212) 99(2) ? . . . .
C(23) S(17) C(211) C(221) 45.3(18) ? . . . .
C(23) S(17) C(211) C(222) 1(2) ? . . . .
C(211) S(17) C(23) S(19) 170.9(9) ? . . . .
C(211) S(17) C(23) C(24) -9.1(12) ? . . . .
C(23) S(17) C(212) C(211) -87(2) ? . . . .
C(23) S(17) C(212) C(221) -16(2) ? . . . .
C(23) S(17) C(212) C(222) -49.8(16) ? . . . .
C(212) S(17) C(23) S(19) -163.4(9) ? . . . .
C(212) S(17) C(23) C(24) 16.5(13) ? . . . .
C(211) S(17) C(212) C(221) 71(2) ? . . . .
C(211) S(17) C(212) C(222) 37(2) ? . . . .
C(212) S(17) C(211) C(221) -53(2) ? . . . .
C(212) S(17) C(211) C(222) -98(3) ? . . . .
C(24) S(18) C(221) C(211) 51.0(16) ? . . . .
C(24) S(18) C(221) C(212) 16(2) ? . . . .
C(24) S(18) C(221) C(222) 90.2(17) ? . . . .
C(221) S(18) C(24) S(20) 163.3(8) ? . . . .
C(221) S(18) C(24) C(23) -16.7(12) ? . . . .
C(24) S(18) C(222) C(211) -22(2) ? . . . .
C(24) S(18) C(222) C(212) -47.9(16) ? . . . .
C(24) S(18) C(222) C(221) -95.7(17) ? . . . .
C(222) S(18) C(24) S(20) -167.0(9) ? . . . .
C(222) S(18) C(24) C(23) 13.0(12) ? . . . .
C(221) S(18) C(222) C(211) 73(3) ? . . . .
C(221) S(18) C(222) C(212) 47.8(18) ? . . . .
C(222) S(18) C(221) C(211) -39.2(18) ? . . . .
C(222) S(18) C(221) C(212) -74(2) ? . . . .
C(23) S(19) C(25) S(20) 3.9(6) ? . . . .
C(23) S(19) C(25) C(26) -175.9(8) ? . . . .
C(25) S(19) C(23) S(17) 177.5(5) ? . . . .
C(25) S(19) C(23) C(24) -2.5(8) ? . . . .
C(24) S(20) C(25) S(19) -3.7(6) ? . . . .
C(24) S(20) C(25) C(26) 176.1(8) ? . . . .
C(25) S(20) C(24) S(18) -177.9(5) ? . . . .
C(25) S(20) C(24) C(23) 2.0(8) ? . . . .
C(26) S(21) C(27) S(23) 179.4(6) ? . . . .
C(26) S(21) C(27) C(28) 1.0(9) ? . . . .
C(27) S(21) C(26) S(22) -1.1(6) ? . . . .
C(27) S(21) C(26) C(25) 177.6(8) ? . . . .
C(26) S(22) C(28) S(24) -179.6(6) ? . . . .
C(26) S(22) C(28) C(27) -0.2(8) ? . . . .
C(28) S(22) C(26) S(21) 0.9(6) ? . . . .
C(28) S(22) C(26) C(25) -177.8(8) ? . . . .
C(27) S(23) C(29) C(30) 31.6(12) ? . . . .
C(29) S(23) C(27) S(21) 179.5(6) ? . . . .
C(29) S(23) C(27) C(28) -2.3(12) ? . . . .
C(28) S(24) C(30) C(29) 48.1(12) ? . . . .
C(30) S(24) C(28) S(22) 160.9(6) ? . . . .
C(30) S(24) C(28) C(27) -18.4(11) ? . . . .
O(3) S(25) C(35) C(33) 85.6(9) ? . . . .
O(3) S(25) C(35) C(36) -89.7(8) ? . . . .
O(4) S(25) C(35) C(33) -154.5(8) ? . . . .
O(4) S(25) C(35) C(36) 30.2(8) ? . . . .
O(5) S(25) C(35) C(33) -33.9(10) ? . . . .
O(5) S(25) C(35) C(36) 150.8(7) ? . . . .
O(8) S(26) C(41) C(39) 14.1(10) ? . . . .
O(8) S(26) C(41) C(42) -169.5(6) ? . . . .
O(9) S(26) C(41) C(39) -106.6(9) ? . . . .
O(9) S(26) C(41) C(42) 69.7(7) ? . . . .
O(10) S(26) C(41) C(39) 134.5(9) ? . . . .
O(10) S(26) C(41) C(42) -49.2(7) ? . . . .
S(1) C(1) C(2) S(2) -67.5(11) ? . . . .
S(1) C(3) C(4) S(2) 0.3(10) ? . . . .
S(1) C(3) C(4) S(4) 179.0(5) ? . . . .
S(3) C(3) C(4) S(2) 179.6(5) ? . . . .
S(3) C(3) C(4) S(4) -1.7(9) ? . . . .
S(3) C(5) C(6) S(5) -3.2(11) ? . . . .
S(3) C(5) C(6) S(6) -177.0(5) ? . . . .
S(4) C(5) C(6) S(5) -178.8(4) ? . . . .
S(4) C(5) C(6) S(6) 7.4(11) ? . . . .
S(5) C(7) C(8) S(6) 0.1(7) ? . . . .
S(5) C(7) C(8) S(8) 176.9(5) ? . . . .
S(7) C(7) C(8) S(6) -179.8(5) ? . . . .
S(7) C(7) C(8) S(8) -3.0(13) ? . . . .
S(7) C(9) C(10) S(8) 61.5(11) ? . . . .
S(9) C(13) C(14) S(10) 0.4(11) ? . . . .
S(9) C(13) C(14) S(12) 179.7(5) ? . . . .
S(11) C(13) C(14) S(10) -178.5(5) ? . . . .
S(11) C(13) C(14) S(12) 0.9(10) ? . . . .
S(11) C(15) C(16) S(13) -4.3(11) ? . . . .
S(11) C(15) C(16) S(14) 179.2(5) ? . . . .
S(12) C(15) C(16) S(13) 175.2(5) ? . . . .
S(12) C(15) C(16) S(14) -1.3(11) ? . . . .
S(13) C(17) C(18) S(14) -0.7(9) ? . . . .
S(13) C(17) C(18) S(16) 176.6(5) ? . . . .
S(15) C(17) C(18) S(14) -178.6(5) ? . . . .
S(15) C(17) C(18) S(16) -1.3(13) ? . . . .
S(15) C(19) C(20) S(16) 67.4(8) ? . . . .
S(17) C(23) C(24) S(18) 0.3(11) ? . . . .
S(17) C(23) C(24) S(20) -179.7(5) ? . . . .
S(19) C(23) C(24) S(18) -179.7(5) ? . . . .
S(19) C(23) C(24) S(20) 0.3(8) ? . . . .
S(19) C(25) C(26) S(21) -0.3(9) ? . . . .
S(19) C(25) C(26) S(22) 178.2(5) ? . . . .
S(20) C(25) C(26) S(21) 179.8(5) ? . . . .
S(20) C(25) C(26) S(22) -1.6(12) ? . . . .
S(21) C(27) C(28) S(22) -0.5(11) ? . . . .
S(21) C(27) C(28) S(24) 178.8(6) ? . . . .
S(23) C(27) C(28) S(22) -178.7(6) ? . . . .
S(23) C(27) C(28) S(24) 0.6(13) ? . . . .
S(23) C(29) C(30) S(24) -59.8(15) ? . . . .
O(1) C(31) C(32) Cl(1) 2.3(12) ? . . . .
O(1) C(31) C(32) C(34) -176.8(9) ? . . . .
O(1) C(31) C(33) Cl(2) 1.1(12) ? . . . .
O(1) C(31) C(33) C(35) -178.7(9) ? . . . .
C(32) C(31) C(33) Cl(2) -179.2(6) ? . . . .
C(32) C(31) C(33) C(35) 1.0(14) ? . . . .
C(33) C(31) C(32) Cl(1) -177.4(6) ? . . . .
C(33) C(31) C(32) C(34) 3.5(14) ? . . . .
Cl(1) C(32) C(34) Cl(3) -0.4(10) ? . . . .
Cl(1) C(32) C(34) C(36) -177.4(7) ? . . . .
C(31) C(32) C(34) Cl(3) 178.6(7) ? . . . .
C(31) C(32) C(34) C(36) 1.6(14) ? . . . .
Cl(2) C(33) C(35) S(25) -5.0(13) ? . . . .
Cl(2) C(33) C(35) C(36) 170.4(7) ? . . . .
C(31) C(33) C(35) S(25) 174.8(7) ? . . . .
C(31) C(33) C(35) C(36) -9.9(14) ? . . . .
Cl(3) C(34) C(36) O(2) -12.9(12) ? . . . .
Cl(3) C(34) C(36) C(35) 172.2(7) ? . . . .
C(32) C(34) C(36) O(2) 164.3(10) ? . . . .
C(32) C(34) C(36) C(35) -10.6(13) ? . . . .
S(25) C(35) C(36) O(2) 15.2(13) ? . . . .
S(25) C(35) C(36) C(34) -169.9(7) ? . . . .
C(33) C(35) C(36) O(2) -160.4(10) ? . . . .
C(33) C(35) C(36) C(34) 14.5(13) ? . . . .
O(6) C(37) C(38) Cl(4) -6.6(12) ? . . . .
O(6) C(37) C(38) C(40) 173.1(9) ? . . . .
O(6) C(37) C(39) Cl(5) 3.8(12) ? . . . .
O(6) C(37) C(39) C(41) -173.7(9) ? . . . .
C(38) C(37) C(39) Cl(5) -176.0(6) ? . . . .
C(38) C(37) C(39) C(41) 6.5(14) ? . . . .
C(39) C(37) C(38) Cl(4) 173.3(7) ? . . . .
C(39) C(37) C(38) C(40) -7.0(13) ? . . . .
Cl(4) C(38) C(40) Cl(6) 0.3(9) ? . . . .
Cl(4) C(38) C(40) C(42) 176.4(6) ? . . . .
C(37) C(38) C(40) Cl(6) -179.4(7) ? . . . .
C(37) C(38) C(40) C(42) -3.3(13) ? . . . .
Cl(5) C(39) C(41) S(26) 3.2(13) ? . . . .
Cl(5) C(39) C(41) C(42) -173.0(6) ? . . . .
C(37) C(39) C(41) S(26) -179.5(7) ? . . . .
C(37) C(39) C(41) C(42) 4.3(14) ? . . . .
Cl(6) C(40) C(42) O(7) 11.6(11) ? . . . .
Cl(6) C(40) C(42) C(41) -169.7(6) ? . . . .
C(38) C(40) C(42) O(7) -164.6(9) ? . . . .
C(38) C(40) C(42) C(41) 14.1(12) ? . . . .
S(26) C(41) C(42) O(7) -12.3(11) ? . . . .
S(26) C(41) C(42) C(40) 169.1(6) ? . . . .
C(39) C(41) C(42) O(7) 164.4(9) ? . . . .
C(39) C(41) C(42) C(40) -14.2(12) ? . . . .
S(9) C(111) C(112) C(121) -125.3(14) ? . . . .
S(9) C(111) C(112) C(122) -128.3(14) ? . . . .
S(9) C(111) C(121) S(10) -62(2) ? . . . .
S(9) C(111) C(121) C(112) 61(2) ? . . . .
S(9) C(111) C(121) C(122) -126(2) ? . . . .
S(9) C(111) C(122) S(10) -1(2) ? . . . .
S(9) C(111) C(122) C(112) 74(2) ? . . . .
S(9) C(111) C(122) C(121) 68(3) ? . . . .
C(112) C(111) C(121) S(10) -123(2) ? . . . .
C(112) C(111) C(121) C(122) 173(3) ? . . . .
C(121) C(111) C(112) S(9) 125.3(14) ? . . . .
C(121) C(111) C(112) C(122) -3.0(16) ? . . . .
C(112) C(111) C(122) S(10) -75(2) ? . . . .
C(112) C(111) C(122) C(121) -6(3) ? . . . .
C(122) C(111) C(112) S(9) 128.3(14) ? . . . .
C(122) C(111) C(112) C(121) 3.0(16) ? . . . .
C(121) C(111) C(122) S(10) -69(2) ? . . . .
C(121) C(111) C(122) C(112) 6(3) ? . . . .
C(122) C(111) C(121) S(10) 64(2) ? . . . .
C(122) C(111) C(121) C(112) -173(3) ? . . . .
S(9) C(112) C(121) S(10) 11(3) ? . . . .
S(9) C(112) C(121) C(111) -70(2) ? . . . .
S(9) C(112) C(121) C(122) -76(3) ? . . . .
S(9) C(112) C(122) S(10) 66.6(16) ? . . . .
S(9) C(112) C(122) C(111) -56(2) ? . . . .
S(9) C(112) C(122) C(121) 117(2) ? . . . .
C(111) C(112) C(121) S(10) 81(3) ? . . . .
C(111) C(112) C(121) C(122) -6(3) ? . . . .
C(111) C(112) C(122) S(10) 123(2) ? . . . .
C(111) C(112) C(122) C(121) 173(3) ? . . . .
C(121) C(112) C(122) S(10) -50(2) ? . . . .
C(121) C(112) C(122) C(111) -173(3) ? . . . .
C(122) C(112) C(121) S(10) 87(3) ? . . . .
C(122) C(112) C(121) C(111) 6(3) ? . . . .
S(10) C(121) C(122) C(111) -129.6(14) ? . . . .
S(10) C(121) C(122) C(112) -133.2(18) ? . . . .
C(111) C(121) C(122) S(10) 129.6(14) ? . . . .
C(111) C(121) C(122) C(112) -3.6(19) ? . . . .
C(112) C(121) C(122) S(10) 133.2(18) ? . . . .
C(112) C(121) C(122) C(111) 3.6(19) ? . . . .
S(17) C(211) C(212) C(221) -130.1(13) ? . . . .
S(17) C(211) C(212) C(222) -123.1(18) ? . . . .
S(17) C(211) C(221) S(18) -69.9(19) ? . . . .
S(17) C(211) C(221) C(212) 51(2) ? . . . .
S(17) C(211) C(221) C(222) -119(2) ? . . . .
S(17) C(211) C(222) S(18) 16(4) ? . . . .
S(17) C(211) C(222) C(212) 75(2) ? . . . .
S(17) C(211) C(222) C(221) 85(2) ? . . . .
C(212) C(211) C(221) S(18) -121(2) ? . . . .
C(212) C(211) C(221) C(222) -170(3) ? . . . .
C(221) C(211) C(212) S(17) 130.1(13) ? . . . .
C(221) C(211) C(212) C(222) 7(2) ? . . . .
C(212) C(211) C(222) S(18) -59(3) ? . . . .
C(212) C(211) C(222) C(221) 11(3) ? . . . .
C(222) C(211) C(212) S(17) 123.1(18) ? . . . .
C(222) C(211) C(212) C(221) -7(2) ? . . . .
C(221) C(211) C(222) S(18) -69(2) ? . . . .
C(221) C(211) C(222) C(212) -11(3) ? . . . .
C(222) C(211) C(221) S(18) 49(2) ? . . . .
C(222) C(211) C(221) C(212) 170(3) ? . . . .
S(17) C(212) C(221) S(18) -0(2) ? . . . .
S(17) C(212) C(221) C(211) -77(2) ? . . . .
S(17) C(212) C(221) C(222) -68(2) ? . . . .
S(17) C(212) C(222) S(18) 72.1(18) ? . . . .
S(17) C(212) C(222) C(211) -63(2) ? . . . .
S(17) C(212) C(222) C(221) 129(2) ? . . . .
C(211) C(212) C(221) S(18) 76(2) ? . . . .
C(211) C(212) C(221) C(222) 8(2) ? . . . .
C(211) C(212) C(222) S(18) 136(2) ? . . . .
C(211) C(212) C(222) C(221) -168(3) ? . . . .
C(221) C(212) C(222) S(18) -56.7(18) ? . . . .
C(221) C(212) C(222) C(211) 168(3) ? . . . .
C(222) C(212) C(221) S(18) 68(2) ? . . . .
C(222) C(212) C(221) C(211) -8(2) ? . . . .
S(18) C(221) C(222) C(211) -133.7(15) ? . . . .
S(18) C(221) C(222) C(212) -128.1(12) ? . . . .
C(211) C(221) C(222) S(18) 133.7(15) ? . . . .
C(211) C(221) C(222) C(212) 5.6(16) ? . . . .
C(212) C(221) C(222) S(18) 128.1(12) ? . . . .
C(212) C(221) C(222) C(211) -5.6(16) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(1) S(1) 3.502(4) ? . 1_554
Cl(1) O(3) 3.382(7) ? . 2_665
Cl(1) C(1) 3.658(12) ? . 1_554
Cl(1) C(111) 3.58(2) ? . 1_554
Cl(2) Cl(2) 3.264(5) ? . 2_765
Cl(2) Cl(3) 3.569(3) ? . 1_655
Cl(2) C(1) 3.439(9) ? . 1_654
Cl(2) C(2) 3.668(11) ? . 1_654
Cl(3) Cl(2) 3.569(3) ? . 1_455
Cl(3) Cl(6) 3.609(4) ? . 1_455
Cl(3) O(5) 3.204(7) ? . 1_455
Cl(3) O(8) 3.446(6) ? . .
Cl(3) C(19) 3.583(8) ? . 1_455
Cl(4) S(18) 3.590(3) ? . 2_756
Cl(4) C(29) 3.524(11) ? . .
Cl(5) Cl(6) 3.428(4) ? . 1_455
Cl(5) O(4) 3.547(8) ? . .
Cl(6) Cl(3) 3.609(4) ? . 1_655
Cl(6) Cl(5) 3.428(4) ? . 1_655
Cl(6) O(5) 3.603(7) ? . .
Cl(6) O(8) 3.291(7) ? . 1_655
Cl(6) C(211) 3.625(18) ? . 1_654
Cl(6) C(212) 3.61(2) ? . 1_654
S(1) Cl(1) 3.502(4) ? . 1_556
S(1) S(7) 3.312(4) ? . 2_666
S(1) S(13) 3.688(3) ? . 2_666
S(1) O(3) 3.699(8) ? . 2_666
S(2) S(17) 3.468(3) ? . .
S(2) O(7) 3.167(7) ? . 1_456
S(2) O(10) 3.690(6) ? . 1_456
S(2) C(30) 3.494(14) ? . 2_656
S(3) S(7) 3.486(4) ? . 2_666
S(3) S(11) 3.692(3) ? . 2_666
S(4) S(17) 3.538(3) ? . .
S(5) S(9) 3.636(3) ? . 2_666
S(7) S(1) 3.312(4) ? . 2_666
S(7) S(3) 3.486(4) ? . 2_666
S(8) S(18) 3.588(4) ? . 2_656
S(8) S(20) 3.490(4) ? . 2_656
S(8) S(21) 3.608(3) ? . .
S(8) S(23) 3.577(3) ? . .
S(8) C(24) 3.674(10) ? . 2_656
S(9) S(5) 3.636(3) ? . 2_666
S(9) S(13) 3.564(4) ? . 2_766
S(9) S(15) 3.287(3) ? . 2_766
S(10) S(17) 3.461(4) ? . .
S(10) S(19) 3.511(4) ? . .
S(10) S(24) 3.544(4) ? . 2_756
S(10) C(23) 3.660(10) ? . .
S(11) S(3) 3.692(3) ? . 2_666
S(12) S(24) 3.529(3) ? . 2_756
S(13) S(1) 3.688(3) ? . 2_666
S(13) S(9) 3.564(4) ? . 2_766
S(14) S(23) 3.641(4) ? . .
S(15) S(9) 3.287(3) ? . 2_766
S(15) O(1) 3.454(7) ? . 2_765
S(15) C(1) 3.668(10) ? . 2_666
S(15) C(9) 3.698(13) ? . 1_655
S(16) S(18) 3.588(3) ? . 2_756
S(16) S(23) 3.672(4) ? . .
S(17) S(2) 3.468(3) ? . .
S(17) S(4) 3.538(3) ? . .
S(17) S(10) 3.461(4) ? . .
S(17) C(4) 3.656(8) ? . .
S(18) Cl(4) 3.590(3) ? . 2_756
S(18) S(8) 3.588(4) ? . 2_656
S(18) S(16) 3.588(3) ? . 2_756
S(19) S(10) 3.511(4) ? . .
S(20) S(8) 3.490(4) ? . 2_656
S(21) S(8) 3.608(3) ? . .
S(23) S(8) 3.577(3) ? . .
S(23) S(14) 3.641(4) ? . .
S(23) S(16) 3.672(4) ? . .
S(23) C(10) 3.603(10) ? . .
S(24) S(10) 3.544(4) ? . 2_756
S(24) S(12) 3.529(3) ? . 2_756
S(24) C(14) 3.635(9) ? . 2_756
S(26) C(121) 3.66(2) ? . 1_554
O(1) S(15) 3.454(7) ? . 2_765
O(1) O(2) 3.560(10) ? . 2_665
O(1) O(10) 3.304(9) ? . .
O(1) C(1) 3.633(13) ? . 1_654
O(1) C(19) 3.470(12) ? . 2_765
O(1) C(34) 3.684(11) ? . 2_665
O(1) C(111) 3.63(2) ? . 1_554
O(1) C(112) 3.43(2) ? . 1_554
O(2) O(1) 3.560(10) ? . 2_665
O(2) C(9) 3.430(13) ? . .
O(2) C(10) 3.603(12) ? . .
O(2) C(19) 3.354(11) ? . 1_455
O(2) C(20) 3.430(12) ? . 1_455
O(3) Cl(1) 3.382(7) ? . 2_665
O(3) S(1) 3.699(8) ? . 2_666
O(3) C(9) 3.121(13) ? . .
O(3) C(10) 3.618(13) ? . .
O(3) C(19) 3.209(12) ? . .
O(4) Cl(5) 3.547(8) ? . .
O(4) O(6) 3.183(11) ? . .
O(4) C(9) 3.610(12) ? . .
O(4) C(10) 3.151(11) ? . .
O(4) C(37) 2.857(12) ? . .
O(4) C(38) 3.322(10) ? . .
O(4) C(39) 2.997(12) ? . .
O(4) C(41) 3.610(11) ? . .
O(5) Cl(3) 3.204(7) ? . 1_655
O(5) Cl(6) 3.603(7) ? . .
O(5) C(19) 3.421(12) ? . .
O(5) C(20) 3.474(11) ? . .
O(5) C(38) 3.243(12) ? . .
O(5) C(40) 3.019(11) ? . .
O(5) C(41) 3.667(12) ? . .
O(5) C(42) 3.382(11) ? . .
O(6) O(4) 3.183(11) ? . .
O(6) O(7) 3.611(10) ? . 2_755
O(6) C(29) 3.509(13) ? . .
O(6) C(40) 3.389(11) ? . 2_755
O(6) C(42) 3.514(10) ? . 2_755
O(6) C(211) 3.47(2) ? . 2_656
O(6) C(222) 3.13(2) ? . 2_656
O(7) S(2) 3.167(7) ? . 1_654
O(7) O(6) 3.611(10) ? . 2_755
O(7) C(2) 3.143(14) ? . 1_654
O(7) C(30) 3.483(14) ? . 2_755
O(7) C(211) 3.49(2) ? . 1_654
O(8) Cl(3) 3.446(6) ? . .
O(8) Cl(6) 3.291(7) ? . 1_455
O(8) C(32) 3.326(12) ? . .
O(8) C(34) 3.021(11) ? . .
O(8) C(36) 3.413(12) ? . .
O(8) C(212) 3.49(2) ? . 1_554
O(9) C(29) 3.692(13) ? . 2_755
O(9) C(30) 3.125(14) ? . 2_755
O(9) C(121) 3.45(2) ? . 1_554
O(9) C(212) 3.25(2) ? . 1_554
O(9) C(221) 3.19(2) ? . 1_554
O(10) S(2) 3.690(6) ? . 1_654
O(10) O(1) 3.304(9) ? . .
O(10) C(2) 3.471(15) ? . 1_654
O(10) C(31) 2.903(11) ? . .
O(10) C(32) 3.254(10) ? . .
O(10) C(33) 3.054(11) ? . .
O(10) C(35) 3.472(11) ? . .
O(10) C(112) 3.20(2) ? . 1_554
O(10) C(121) 3.20(2) ? . 1_554
O(10) C(122) 3.66(2) ? . 1_554
C(1) Cl(1) 3.658(12) ? . 1_556
C(1) Cl(2) 3.439(9) ? . 1_456
C(1) S(15) 3.668(10) ? . 2_666
C(1) O(1) 3.633(13) ? . 1_456
C(2) Cl(2) 3.668(11) ? . 1_456
C(2) O(7) 3.143(14) ? . 1_456
C(2) O(10) 3.471(15) ? . 1_456
C(3) C(122) 3.61(2) ? . .
C(4) S(17) 3.656(8) ? . .
C(9) S(15) 3.698(13) ? . 1_455
C(9) O(2) 3.430(13) ? . .
C(9) O(3) 3.121(13) ? . .
C(9) O(4) 3.610(12) ? . .
C(10) S(23) 3.603(10) ? . .
C(10) O(2) 3.603(12) ? . .
C(10) O(3) 3.618(13) ? . .
C(10) O(4) 3.151(11) ? . .
C(14) S(24) 3.635(9) ? . 2_756
C(19) Cl(3) 3.583(8) ? . 1_655
C(19) O(1) 3.470(12) ? . 2_765
C(19) O(2) 3.354(11) ? . 1_655
C(19) O(3) 3.209(12) ? . .
C(19) O(5) 3.421(12) ? . .
C(20) O(2) 3.430(12) ? . 1_655
C(20) O(5) 3.474(11) ? . .
C(23) S(10) 3.660(10) ? . .
C(24) S(8) 3.674(10) ? . 2_656
C(29) Cl(4) 3.524(11) ? . .
C(29) O(6) 3.509(13) ? . .
C(29) O(9) 3.692(13) ? . 2_755
C(30) S(2) 3.494(14) ? . 2_656
C(30) O(7) 3.483(14) ? . 2_755
C(30) O(9) 3.125(14) ? . 2_755
C(31) O(10) 2.903(11) ? . .
C(31) C(34) 3.607(13) ? . 2_665
C(32) O(8) 3.326(12) ? . .
C(32) O(10) 3.254(10) ? . .
C(33) O(10) 3.054(11) ? . .
C(34) O(1) 3.684(11) ? . 2_665
C(34) O(8) 3.021(11) ? . .
C(34) C(31) 3.607(13) ? . 2_665
C(35) O(10) 3.472(11) ? . .
C(36) O(8) 3.413(12) ? . .
C(37) O(4) 2.857(12) ? . .
C(37) C(38) 3.527(13) ? . 2_755
C(37) C(40) 3.618(13) ? . 2_755
C(38) O(4) 3.322(10) ? . .
C(38) O(5) 3.243(12) ? . .
C(38) C(37) 3.527(13) ? . 2_755
C(39) O(4) 2.997(12) ? . .
C(40) O(5) 3.019(11) ? . .
C(40) O(6) 3.389(11) ? . 2_755
C(40) C(37) 3.618(13) ? . 2_755
C(41) O(4) 3.610(11) ? . .
C(41) O(5) 3.667(12) ? . .
C(42) O(5) 3.382(11) ? . .
C(42) O(6) 3.514(10) ? . 2_755
C(111) Cl(1) 3.58(2) ? . 1_556
C(111) O(1) 3.63(2) ? . 1_556
C(112) O(1) 3.43(2) ? . 1_556
C(112) O(10) 3.20(2) ? . 1_556
C(121) S(26) 3.66(2) ? . 1_556
C(121) O(9) 3.45(2) ? . 1_556
C(121) O(10) 3.20(2) ? . 1_556
C(122) O(10) 3.66(2) ? . 1_556
C(122) C(3) 3.61(2) ? . .
C(211) Cl(6) 3.625(18) ? . 1_456
C(211) O(6) 3.47(2) ? . 2_656
C(211) O(7) 3.49(2) ? . 1_456
C(212) Cl(6) 3.61(2) ? . 1_456
C(212) O(8) 3.49(2) ? . 1_556
C(212) O(9) 3.25(2) ? . 1_556
C(221) O(9) 3.19(2) ? . 1_556
C(222) O(6) 3.13(2) ? . 2_656
Cl(1) H(1) 3.258 ? . 1_554
Cl(1) H(4) 3.240 ? . 1_554
Cl(1) H(6) 3.477 ? . 2_665
Cl(1) H(91) 2.987 ? . 1_554
Cl(1) H(101) 3.407 ? . 1_554
Cl(1) H(102) 3.087 ? . 1_554
Cl(1) H(111) 3.546 ? . 1_554
Cl(1) H(112) 3.687 ? . 1_554
Cl(1) H(122) 3.454 ? . 1_554
Cl(2) H(1) 2.708 ? . 1_654
Cl(2) H(2) 3.614 ? . 1_654
Cl(2) H(3) 3.063 ? . 1_654
Cl(3) H(14) 2.800 ? . 1_455
Cl(3) H(16) 3.396 ? . 1_455
Cl(4) H(16) 3.187 ? . .
Cl(4) H(21) 2.825 ? . .
Cl(4) H(22) 3.363 ? . .
Cl(4) H(191) 3.526 ? . 2_756
Cl(4) H(201) 3.533 ? . 2_756
Cl(5) H(191) 3.042 ? . 2_656
Cl(5) H(202) 2.841 ? . 2_656
Cl(6) H(171) 2.768 ? . 1_654
Cl(6) H(182) 2.837 ? . 1_654
Cl(6) H(191) 3.263 ? . 1_654
Cl(6) H(202) 3.336 ? . 1_654
S(1) H(6) 3.478 ? . 2_666
S(1) H(101) 3.230 ? . .
S(1) H(112) 3.136 ? . .
S(2) H(23) 3.396 ? . 2_656
S(2) H(24) 2.945 ? . 2_656
S(2) H(92) 2.800 ? . 1_455
S(2) H(121) 3.267 ? . 1_455
S(2) H(171) 3.676 ? . .
S(2) H(182) 3.658 ? . .
S(3) H(101) 3.263 ? . .
S(3) H(112) 2.955 ? . .
S(7) H(101) 3.052 ? . 2_666
S(8) H(15) 3.194 ? . 1_455
S(9) H(2) 3.201 ? . 1_655
S(14) H(7) 3.081 ? . .
S(15) H(1) 3.695 ? . 2_666
S(15) H(2) 3.091 ? . 2_666
S(15) H(5) 2.776 ? . 1_655
S(15) H(91) 3.599 ? . 2_766
S(15) H(102) 3.646 ? . 2_766
S(16) H(7) 3.362 ? . .
S(16) H(22) 3.179 ? . .
S(17) H(24) 3.012 ? . 2_656
S(17) H(111) 3.650 ? . .
S(17) H(122) 3.584 ? . .
S(18) H(15) 3.239 ? . 2_756
S(18) H(22) 3.296 ? . 2_756
S(20) H(22) 3.105 ? . 2_756
S(23) H(7) 3.047 ? . .
S(23) H(8) 3.700 ? . .
S(23) H(181) 3.123 ? . 2_656
S(23) H(192) 3.002 ? . 2_656
S(25) H(6) 3.100 ? . .
S(25) H(8) 3.429 ? . .
S(25) H(13) 2.982 ? . .
S(25) H(16) 3.620 ? . .
S(26) H(23) 3.393 ? . 2_755
S(26) H(92) 3.578 ? . 1_554
S(26) H(111) 3.352 ? . 1_554
S(26) H(121) 3.147 ? . 1_554
S(26) H(122) 3.338 ? . 1_554
S(26) H(172) 3.056 ? . 1_554
S(26) H(201) 3.130 ? . 1_554
O(1) H(1) 3.352 ? . 1_654
O(1) H(2) 3.060 ? . 1_654
O(1) H(14) 2.793 ? . 2_765
O(1) H(91) 2.657 ? . 1_554
O(1) H(92) 3.624 ? . 1_554
O(1) H(102) 2.519 ? . 1_554
O(2) H(5) 3.071 ? . .
O(2) H(6) 3.155 ? . .
O(2) H(8) 2.909 ? . .
O(2) H(14) 2.659 ? . 1_455
O(2) H(15) 3.010 ? . 1_455
O(2) H(16) 3.370 ? . 1_455
O(3) H(1) 3.362 ? . 2_666
O(3) H(5) 3.629 ? . .
O(3) H(6) 2.201 ? . .
O(3) H(7) 3.518 ? . .
O(3) H(8) 3.453 ? . .
O(3) H(13) 2.267 ? . .
O(3) H(14) 3.614 ? . .
O(4) H(6) 3.119 ? . .
O(4) H(7) 3.153 ? . .
O(4) H(8) 2.453 ? . .
O(5) H(13) 2.880 ? . .
O(5) H(14) 3.430 ? . .
O(5) H(16) 2.867 ? . .
O(6) H(21) 2.601 ? . .
O(6) H(171) 3.402 ? . 2_656
O(6) H(181) 2.794 ? . 2_656
O(6) H(191) 3.313 ? . 2_656
O(6) H(192) 2.653 ? . 2_656
O(6) H(202) 2.683 ? . 2_656
O(7) H(3) 2.554 ? . 1_654
O(7) H(4) 3.364 ? . 1_654
O(7) H(21) 3.521 ? . 2_755
O(7) H(23) 3.044 ? . 2_755
O(7) H(24) 3.079 ? . 2_755
O(7) H(171) 2.685 ? . 1_654
O(7) H(181) 3.388 ? . 1_654
O(7) H(182) 2.969 ? . 1_654
O(8) H(111) 3.497 ? . 1_554
O(8) H(122) 3.411 ? . 1_554
O(8) H(171) 3.627 ? . 1_554
O(8) H(172) 2.882 ? . 1_554
O(8) H(182) 3.224 ? . 1_554
O(8) H(201) 3.094 ? . 1_554
O(9) H(21) 3.529 ? . 2_755
O(9) H(22) 3.625 ? . 2_755
O(9) H(23) 2.181 ? . 2_755
O(9) H(24) 3.570 ? . 2_755
O(9) H(92) 3.586 ? . 1_554
O(9) H(111) 3.277 ? . 1_554
O(9) H(121) 2.933 ? . 1_554
O(9) H(122) 3.293 ? . 1_554
O(9) H(172) 2.290 ? . 1_554
O(9) H(182) 3.638 ? . 1_554
O(9) H(191) 3.554 ? . 1_554
O(9) H(201) 2.240 ? . 1_554
O(10) H(2) 3.632 ? . 1_654
O(10) H(3) 2.747 ? . 1_654
O(10) H(91) 3.221 ? . 1_554
O(10) H(92) 2.643 ? . 1_554
O(10) H(102) 2.905 ? . 1_554
O(10) H(111) 3.143 ? . 1_554
O(10) H(121) 2.586 ? . 1_554
O(10) H(122) 3.175 ? . 1_554
C(1) H(92) 3.414 ? . 1_455
C(2) H(92) 3.341 ? . 1_455
C(3) H(101) 3.289 ? . .
C(3) H(112) 2.754 ? . .
C(4) H(92) 3.675 ? . 1_455
C(4) H(112) 3.349 ? . .
C(5) H(112) 3.659 ? . .
C(10) H(15) 3.370 ? . 1_455
C(18) H(7) 3.337 ? . .
C(19) H(5) 3.498 ? . 1_655
C(24) H(22) 3.206 ? . 2_756
C(29) H(181) 3.103 ? . 2_656
C(29) H(192) 3.296 ? . 2_656
C(30) H(181) 3.234 ? . 2_656
C(30) H(192) 3.687 ? . 2_656
C(31) H(91) 3.282 ? . 1_554
C(31) H(102) 3.109 ? . 1_554
C(32) H(91) 3.522 ? . 1_554
C(32) H(102) 3.441 ? . 1_554
C(33) H(3) 3.697 ? . 1_654
C(34) H(14) 3.549 ? . 1_455
C(36) H(14) 3.438 ? . 1_455
C(37) H(21) 3.475 ? . .
C(37) H(202) 3.592 ? . 2_656
C(40) H(171) 3.578 ? . 1_654
C(42) H(3) 3.250 ? . 1_654
C(42) H(171) 3.477 ? . 1_654
C(111) H(2) 3.626 ? . 1_655
C(112) H(2) 3.020 ? . 1_655
C(211) H(21) 3.654 ? . 2_656
C(211) H(24) 2.998 ? . 2_656
C(212) H(24) 3.538 ? . 2_656
H(1) Cl(1) 3.258 ? . 1_556
H(1) Cl(2) 2.708 ? . 1_456
H(1) S(15) 3.695 ? . 2_666
H(1) O(1) 3.352 ? . 1_456
H(1) O(3) 3.362 ? . 2_666
H(1) H(13) 3.243 ? . 2_666
H(2) Cl(2) 3.614 ? . 1_456
H(2) S(9) 3.201 ? . 1_455
H(2) S(15) 3.091 ? . 2_666
H(2) O(1) 3.060 ? . 1_456
H(2) O(10) 3.632 ? . 1_456
H(2) C(111) 3.626 ? . 1_455
H(2) C(112) 3.020 ? . 1_455
H(2) H(13) 3.663 ? . 2_666
H(2) H(91) 3.107 ? . 1_455
H(2) H(92) 2.651 ? . 1_455
H(2) H(102) 2.855 ? . 1_455
H(2) H(121) 3.575 ? . 1_455
H(3) Cl(2) 3.063 ? . 1_456
H(3) O(7) 2.554 ? . 1_456
H(3) O(10) 2.747 ? . 1_456
H(3) C(33) 3.697 ? . 1_456
H(3) C(42) 3.250 ? . 1_456
H(3) H(92) 3.316 ? . 1_455
H(4) Cl(1) 3.240 ? . 1_556
H(4) O(7) 3.364 ? . 1_456
H(4) H(111) 3.372 ? . .
H(4) H(112) 3.545 ? . .
H(4) H(122) 3.200 ? . .
H(4) H(171) 3.562 ? . .
H(4) H(182) 3.326 ? . .
H(5) S(15) 2.776 ? . 1_455
H(5) O(2) 3.071 ? . .
H(5) O(3) 3.629 ? . .
H(5) C(19) 3.498 ? . 1_455
H(5) H(14) 3.402 ? . 1_455
H(5) H(15) 3.136 ? . 1_455
H(5) H(91) 3.588 ? . 2_666
H(5) H(101) 3.559 ? . 2_666
H(6) Cl(1) 3.477 ? . 2_665
H(6) S(1) 3.478 ? . 2_666
H(6) S(25) 3.100 ? . .
H(6) O(2) 3.155 ? . .
H(6) O(3) 2.201 ? . .
H(6) O(4) 3.119 ? . .
H(7) S(14) 3.081 ? . .
H(7) S(16) 3.362 ? . .
H(7) S(23) 3.047 ? . .
H(7) O(3) 3.518 ? . .
H(7) O(4) 3.153 ? . .
H(7) C(18) 3.337 ? . .
H(8) S(23) 3.700 ? . .
H(8) S(25) 3.429 ? . .
H(8) O(2) 2.909 ? . .
H(8) O(3) 3.453 ? . .
H(8) O(4) 2.453 ? . .
H(8) H(15) 2.935 ? . 1_455
H(13) S(25) 2.982 ? . .
H(13) O(3) 2.267 ? . .
H(13) O(5) 2.880 ? . .
H(13) H(1) 3.243 ? . 2_666
H(13) H(2) 3.663 ? . 2_666
H(14) Cl(3) 2.800 ? . 1_655
H(14) O(1) 2.793 ? . 2_765
H(14) O(2) 2.659 ? . 1_655
H(14) O(3) 3.614 ? . .
H(14) O(5) 3.430 ? . .
H(14) C(34) 3.549 ? . 1_655
H(14) C(36) 3.438 ? . 1_655
H(14) H(5) 3.402 ? . 1_655
H(15) S(8) 3.194 ? . 1_655
H(15) S(18) 3.239 ? . 2_756
H(15) O(2) 3.010 ? . 1_655
H(15) C(10) 3.370 ? . 1_655
H(15) H(5) 3.136 ? . 1_655
H(15) H(8) 2.935 ? . 1_655
H(16) Cl(3) 3.396 ? . 1_655
H(16) Cl(4) 3.187 ? . .
H(16) S(25) 3.620 ? . .
H(16) O(2) 3.370 ? . 1_655
H(16) O(5) 2.867 ? . .
H(21) Cl(4) 2.825 ? . .
H(21) O(6) 2.601 ? . .
H(21) O(7) 3.521 ? . 2_755
H(21) O(9) 3.529 ? . 2_755
H(21) C(37) 3.475 ? . .
H(21) C(211) 3.654 ? . 2_656
H(21) H(181) 2.757 ? . 2_656
H(21) H(192) 2.919 ? . 2_656
H(22) Cl(4) 3.363 ? . .
H(22) S(16) 3.179 ? . .
H(22) S(18) 3.296 ? . 2_756
H(22) S(20) 3.105 ? . 2_756
H(22) O(9) 3.625 ? . 2_755
H(22) C(24) 3.206 ? . 2_756
H(23) S(2) 3.396 ? . 2_656
H(23) S(26) 3.393 ? . 2_755
H(23) O(7) 3.044 ? . 2_755
H(23) O(9) 2.181 ? . 2_755
H(23) H(121) 3.393 ? . 2_756
H(23) H(201) 3.509 ? . 2_756
H(24) S(2) 2.945 ? . 2_656
H(24) S(17) 3.012 ? . 2_656
H(24) O(7) 3.079 ? . 2_755
H(24) O(9) 3.570 ? . 2_755
H(24) C(211) 2.998 ? . 2_656
H(24) C(212) 3.538 ? . 2_656
H(24) H(171) 3.074 ? . 2_656
H(24) H(181) 2.503 ? . 2_656
H(24) H(182) 3.393 ? . 2_656
H(24) H(192) 3.056 ? . 2_656
H(91) Cl(1) 2.987 ? . 1_556
H(91) S(15) 3.599 ? . 2_766
H(91) O(1) 2.657 ? . 1_556
H(91) O(10) 3.221 ? . 1_556
H(91) C(31) 3.282 ? . 1_556
H(91) C(32) 3.522 ? . 1_556
H(91) H(2) 3.107 ? . 1_655
H(91) H(5) 3.588 ? . 2_666
H(92) S(2) 2.800 ? . 1_655
H(92) S(26) 3.578 ? . 1_556
H(92) O(1) 3.624 ? . 1_556
H(92) O(9) 3.586 ? . 1_556
H(92) O(10) 2.643 ? . 1_556
H(92) C(1) 3.414 ? . 1_655
H(92) C(2) 3.341 ? . 1_655
H(92) C(4) 3.675 ? . 1_655
H(92) H(2) 2.651 ? . 1_655
H(92) H(3) 3.316 ? . 1_655
H(101) Cl(1) 3.407 ? . 1_556
H(101) S(1) 3.230 ? . .
H(101) S(3) 3.263 ? . .
H(101) S(7) 3.052 ? . 2_666
H(101) C(3) 3.289 ? . .
H(101) H(5) 3.559 ? . 2_666
H(102) Cl(1) 3.087 ? . 1_556
H(102) S(15) 3.646 ? . 2_766
H(102) O(1) 2.519 ? . 1_556
H(102) O(10) 2.905 ? . 1_556
H(102) C(31) 3.109 ? . 1_556
H(102) C(32) 3.441 ? . 1_556
H(102) H(2) 2.855 ? . 1_655
H(111) Cl(1) 3.546 ? . 1_556
H(111) S(17) 3.650 ? . .
H(111) S(26) 3.352 ? . 1_556
H(111) O(8) 3.497 ? . 1_556
H(111) O(9) 3.277 ? . 1_556
H(111) O(10) 3.143 ? . 1_556
H(111) H(4) 3.372 ? . .
H(111) H(172) 3.406 ? . .
H(112) Cl(1) 3.687 ? . 1_556
H(112) S(1) 3.136 ? . .
H(112) S(3) 2.955 ? . .
H(112) C(3) 2.754 ? . .
H(112) C(4) 3.349 ? . .
H(112) C(5) 3.659 ? . .
H(112) H(4) 3.545 ? . .
H(121) S(2) 3.267 ? . 1_655
H(121) S(26) 3.147 ? . 1_556
H(121) O(9) 2.933 ? . 1_556
H(121) O(10) 2.586 ? . 1_556
H(121) H(2) 3.575 ? . 1_655
H(121) H(23) 3.393 ? . 2_756
H(122) Cl(1) 3.454 ? . 1_556
H(122) S(17) 3.584 ? . .
H(122) S(26) 3.338 ? . 1_556
H(122) O(8) 3.411 ? . 1_556
H(122) O(9) 3.293 ? . 1_556
H(122) O(10) 3.175 ? . 1_556
H(122) H(4) 3.200 ? . .
H(122) H(172) 3.337 ? . .
H(171) Cl(6) 2.768 ? . 1_456
H(171) S(2) 3.676 ? . .
H(171) O(6) 3.402 ? . 2_656
H(171) O(7) 2.685 ? . 1_456
H(171) O(8) 3.627 ? . 1_556
H(171) C(40) 3.578 ? . 1_456
H(171) C(42) 3.477 ? . 1_456
H(171) H(4) 3.562 ? . .
H(171) H(24) 3.074 ? . 2_656
H(172) S(26) 3.056 ? . 1_556
H(172) O(8) 2.882 ? . 1_556
H(172) O(9) 2.290 ? . 1_556
H(172) H(111) 3.406 ? . .
H(172) H(122) 3.337 ? . .
H(181) S(23) 3.123 ? . 2_656
H(181) O(6) 2.794 ? . 2_656
H(181) O(7) 3.388 ? . 1_456
H(181) C(29) 3.103 ? . 2_656
H(181) C(30) 3.234 ? . 2_656
H(181) H(21) 2.757 ? . 2_656
H(181) H(24) 2.503 ? . 2_656
H(182) Cl(6) 2.837 ? . 1_456
H(182) S(2) 3.658 ? . .
H(182) O(7) 2.969 ? . 1_456
H(182) O(8) 3.224 ? . 1_556
H(182) O(9) 3.638 ? . 1_556
H(182) H(4) 3.326 ? . .
H(182) H(24) 3.393 ? . 2_656
H(191) Cl(4) 3.526 ? . 2_756
H(191) Cl(5) 3.042 ? . 2_656
H(191) Cl(6) 3.263 ? . 1_456
H(191) O(6) 3.313 ? . 2_656
H(191) O(9) 3.554 ? . 1_556
H(192) S(23) 3.002 ? . 2_656
H(192) O(6) 2.653 ? . 2_656
H(192) C(29) 3.296 ? . 2_656
H(192) C(30) 3.687 ? . 2_656
H(192) H(21) 2.919 ? . 2_656
H(192) H(24) 3.056 ? . 2_656
H(201) Cl(4) 3.533 ? . 2_756
H(201) S(26) 3.130 ? . 1_556
H(201) O(8) 3.094 ? . 1_556
H(201) O(9) 2.240 ? . 1_556
H(201) H(23) 3.509 ? . 2_756
H(202) Cl(5) 2.841 ? . 2_656
H(202) Cl(6) 3.336 ? . 1_456
H(202) O(6) 2.683 ? . 2_656
H(202) C(37) 3.592 ? . 2_656

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================

# Attachment 'ETcas2.cif'

data_Template_texray.inf
_database_code_depnum_ccdc_archive 'CCDC 731818'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C22 H8 Cl6 O10 S10 '
_chemical_formula_moiety         'C10 H8 S8, 2(C6 Cl3 O5 S)'
_chemical_formula_weight         965.62
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 -X,-Y,-Z
4 +X,-Y,+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,+Z

#------------------------------------------------------------------------------

_cell_length_a                   20.145(5)
_cell_length_b                   7.6851(16)
_cell_length_c                   10.8017(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.2929(9)
_cell_angle_gamma                90.0000
_cell_volume                     1654.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    294.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prism
_exptl_crystal_colour            black-blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964.00
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction,
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_T_max  1.2942

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device_type  'Quantum CCD1 on Rigaku AFC-7R'
_diffrn_measurement_method       PHIOMEGA
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6507
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_theta_max         27.54
_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.910
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using reflections with F² > 3.0 sigma(F²).
The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are
based on F, with F set to zero for negative F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1863
_reflns_number_gt                917
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.0527
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         917
_refine_ls_number_parameters     149
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Chebychev polynomial with 5 parameters (Carruthers & Watkin, 1979)
18.2424 -13.2463 9.8416 2.5383 0.5802
;
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl(1) Cl 0.06421(12) 0.5000 -0.3039(2) 0.0522(7) Uani 1.00 2 d S . .
Cl(2) Cl 0.17160(14) 0.5000 0.1797(2) 0.0607(8) Uani 1.00 2 d S . .
Cl(3) Cl 0.20839(15) 0.5000 -0.3852(2) 0.0622(8) Uani 1.00 2 d S . .
S(1) S 0.08573(11) 0.7712(2) 0.41025(17) 0.0607(5) Uani 1.00 1 d . . .
S(2) S 0.03130(9) 0.8152(2) 0.14569(14) 0.0416(4) Uani 1.00 1 d . . .
S(3) S 0.32878(13) 0.5000 0.1021(2) 0.0520(8) Uani 1.00 2 d S . .
O(1) O 0.0714(3) 0.5000 -0.0338(6) 0.047(2) Uani 1.00 2 d S . .
O(2) O 0.3128(3) 0.5000 -0.1740(6) 0.077(3) Uani 1.00 2 d S . .
O(3) O 0.3603(14) 0.6585(18) 0.047(2) 0.072(4) Uani 0.50 1 d P . .
O(4) O 0.3113(5) 0.5781(15) 0.2186(8) 0.077(4) Uani 0.50 1 d P . .
O(5) O 0.3655(15) 0.3560(18) 0.093(2) 0.072(4) Uani 0.50 1 d P . .
C(2) C 0.0597(3) 0.9114(8) 0.2855(5) 0.0344(16) Uani 1.00 1 d . . .
C(3) C 0.0139(4) 1.0000 0.0649(6) 0.029(2) Uani 1.00 2 d S . .
C(4) C 0.1257(4) 0.5000 -0.0635(7) 0.033(2) Uani 1.00 2 d S . .
C(5) C 0.1350(4) 0.5000 -0.1989(8) 0.036(2) Uani 1.00 2 d S . .
C(6) C 0.1891(4) 0.5000 0.0293(7) 0.030(2) Uani 1.00 2 d S . .
C(7) C 0.1965(5) 0.5000 -0.2318(7) 0.036(2) Uani 1.00 2 d S . .
C(8) C 0.2510(4) 0.5000 -0.0042(7) 0.030(2) Uani 1.00 2 d S . .
C(9) C 0.2590(4) 0.5000 -0.1387(7) 0.036(2) Uani 1.00 2 d S . .
C(11) C 0.1015(9) 0.917(2) 0.5416(13) 0.047(4) Uani 0.50 1 d P . .
C(12) C 0.1352(8) 1.085(2) 0.5117(14) 0.050(5) Uani 0.50 1 d P . .
H(1) H 0.0601 0.9450 0.5689 0.057 Uiso 0.50 1 c R . .
H(2) H 0.1298 0.8596 0.6073 0.057 Uiso 0.50 1 c R . .
H(3) H 0.1499 1.1455 0.5874 0.061 Uiso 0.50 1 c R . .
H(4) H 0.1729 1.0535 0.4730 0.061 Uiso 0.50 1 c R . .


#==============================================================================

_computing_data_collection       'Rigaku Diffractometer Controller'
_computing_cell_refinement       'Rigaku Diffractometer Controller'
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl(1) C(5) 1.689(8) yes . .
Cl(2) C(6) 1.711(8) yes . .
Cl(3) C(7) 1.709(8) yes . .
S(1) C(2) 1.745(6) yes . .
S(1) C(11) 1.798(15) yes . .
S(1) C(12) 1.760(16) yes . 4_575
S(2) C(2) 1.704(5) yes . .
S(2) C(3) 1.677(3) yes . .
S(3) O(3) 1.53(2) yes . .
S(3) O(3) 1.53(2) yes . 4_565
S(3) O(4) 1.482(10) yes . .
S(3) O(4) 1.482(10) yes . 4_565
S(3) O(5) 1.34(2) yes . .
S(3) O(5) 1.34(2) yes . 4_565
S(3) C(8) 1.804(8) yes . .
O(1) C(4) 1.183(12) yes . .
O(2) C(9) 1.200(12) yes . .
O(3) O(5) 0.51(3) yes . 4_565
O(4) O(4) 1.201(17) yes . 4_565
C(2) C(2) 1.362(9) yes . 4_575
C(3) C(3) 1.432(9) yes . 2_555
C(4) C(5) 1.501(12) yes . .
C(4) C(6) 1.506(11) yes . .
C(5) C(7) 1.336(14) yes . .
C(6) C(8) 1.348(12) yes . .
C(7) C(9) 1.495(12) yes . .
C(8) C(9) 1.484(12) yes . .
C(11) C(11) 1.28(2) yes . 4_575
C(11) C(12) 1.52(2) yes . .
C(11) C(12) 0.79(2) yes . 4_575
C(12) C(12) 1.31(2) yes . 4_575
C(11) H(1) 0.950 no . .
C(11) H(2) 0.950 no . .
C(11) H(3) 1.133 no . 4_575
C(12) H(2) 1.137 no . 4_575
C(12) H(3) 0.950 no . .
C(12) H(4) 0.950 no . .
H(2) H(3) 0.488 no . 4_575

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(2) S(1) C(11) 103.0(5) yes . . .
C(2) S(1) C(12) 100.0(5) yes . . 4_575
C(11) S(1) C(12) 25.7(8) yes . . 4_575
C(2) S(2) C(3) 96.5(3) yes . . .
O(3) S(3) O(3) 105.3(13) yes . . 4_565
O(3) S(3) O(4) 99.8(10) yes . . .
O(3) S(3) O(4) 144.5(10) yes . . 4_565
O(3) S(3) O(5) 111.4(15) yes . . .
O(3) S(3) O(5) 18.9(15) yes . . 4_565
O(3) S(3) C(8) 97.1(10) yes . . .
O(3) S(3) O(4) 144.5(10) yes 4_565 . .
O(3) S(3) O(4) 99.8(10) yes 4_565 . 4_565
O(3) S(3) O(5) 18.9(15) yes 4_565 . .
O(3) S(3) O(5) 111.4(15) yes 4_565 . 4_565
O(3) S(3) C(8) 97.1(10) yes 4_565 . .
O(4) S(3) O(4) 47.8(6) yes . . 4_565
O(4) S(3) O(5) 126.4(12) yes . . .
O(4) S(3) O(5) 85.8(12) yes . . 4_565
O(4) S(3) C(8) 104.4(4) yes . . .
O(4) S(3) O(5) 85.8(12) yes 4_565 . .
O(4) S(3) O(5) 126.4(12) yes 4_565 . 4_565
O(4) S(3) C(8) 104.4(4) yes 4_565 . .
O(5) S(3) O(5) 111.1(16) yes . . 4_565
O(5) S(3) C(8) 113.1(10) yes . . .
O(5) S(3) C(8) 113.1(10) yes 4_565 . .
S(3) O(3) O(5) 59(3) yes . . 4_565
S(3) O(4) O(4) 66.1(7) yes . . 4_565
S(3) O(5) O(3) 102(3) yes . . 4_565
S(1) C(2) S(2) 116.2(3) yes . . .
S(1) C(2) C(2) 128.1(4) yes . . 4_575
S(2) C(2) C(2) 115.7(4) yes . . 4_575
S(2) C(3) S(2) 115.7(4) yes . . 4_575
S(2) C(3) C(3) 122.2(2) yes . . 2_555
S(2) C(3) C(3) 122.2(2) yes 4_575 . 2_555
O(1) C(4) C(5) 121.0(7) yes . . .
O(1) C(4) C(6) 123.2(7) yes . . .
C(5) C(4) C(6) 115.8(8) yes . . .
Cl(1) C(5) C(4) 116.2(7) yes . . .
Cl(1) C(5) C(7) 123.1(7) yes . . .
C(4) C(5) C(7) 120.7(7) yes . . .
Cl(2) C(6) C(4) 111.2(6) yes . . .
Cl(2) C(6) C(8) 125.4(6) yes . . .
C(4) C(6) C(8) 123.4(7) yes . . .
Cl(3) C(7) C(5) 121.5(6) yes . . .
Cl(3) C(7) C(9) 115.5(7) yes . . .
C(5) C(7) C(9) 123.0(7) yes . . .
S(3) C(8) C(6) 125.6(6) yes . . .
S(3) C(8) C(9) 114.6(6) yes . . .
C(6) C(8) C(9) 119.8(7) yes . . .
O(2) C(9) C(7) 119.9(7) yes . . .
O(2) C(9) C(8) 122.8(7) yes . . .
C(7) C(9) C(8) 117.3(8) yes . . .
S(1) C(11) C(11) 128.4(11) yes . . 4_575
S(1) C(11) C(12) 113.3(10) yes . . .
S(1) C(11) C(12) 74.5(16) yes . . 4_575
C(11) C(11) C(12) 31.5(11) yes 4_575 . .
C(11) C(11) C(12) 91(2) yes 4_575 . 4_575
C(12) C(11) C(12) 59.4(18) yes . . 4_575
S(1) C(12) C(11) 115.9(11) yes 4_575 . .
S(1) C(12) C(11) 79.8(16) yes 4_575 . 4_575
S(1) C(12) C(12) 128.9(13) yes 4_575 . 4_575
C(11) C(12) C(11) 57.6(18) yes . . 4_575
C(11) C(12) C(12) 31.5(11) yes . . 4_575
C(11) C(12) C(12) 89(2) yes 4_575 . 4_575
S(1) C(11) H(1) 108.9 no . . .
S(1) C(11) H(2) 108.7 no . . .
S(1) C(11) H(3) 97.2 no . . 4_575
C(11) C(11) H(1) 76.7 no 4_575 . .
C(11) C(11) H(2) 117.5 no 4_575 . .
C(11) C(11) H(3) 114.9 no 4_575 . 4_575
C(12) C(11) H(1) 108.1 no . . .
C(12) C(11) H(2) 108.3 no . . .
C(12) C(11) H(3) 94.0 no . . 4_575
C(12) C(11) H(1) 166.5 no 4_575 . .
C(12) C(11) H(2) 80.9 no 4_575 . .
C(12) C(11) H(3) 55.8 no 4_575 . 4_575
H(1) C(11) H(2) 109.5 no . . .
H(1) C(11) H(3) 134.5 no . . 4_575
H(2) C(11) H(3) 25.2 no . . 4_575
S(1) C(12) H(2) 102.2 no 4_575 . 4_575
S(1) C(12) H(3) 107.9 no 4_575 . .
S(1) C(12) H(4) 107.7 no 4_575 . .
C(11) C(12) H(2) 91.2 no . . 4_575
C(11) C(12) H(3) 109.1 no . . .
C(11) C(12) H(4) 106.7 no . . .
C(11) C(12) H(2) 55.6 no 4_575 . 4_575
C(11) C(12) H(3) 80.6 no 4_575 . .
C(11) C(12) H(4) 164.0 no 4_575 . .
C(12) C(12) H(2) 112.0 no 4_575 . 4_575
C(12) C(12) H(3) 119.3 no 4_575 . .
C(12) C(12) H(4) 75.2 no 4_575 . .
H(2) C(12) H(3) 25.0 no 4_575 . .
H(2) C(12) H(4) 133.1 no 4_575 . .
H(3) C(12) H(4) 109.5 no . . .
C(11) H(2) C(12) 43.5 no . . 4_575
C(11) H(2) H(3) 98.9 no . . 4_575
C(12) H(2) H(3) 55.5 no 4_575 . 4_575
C(11) H(3) C(12) 43.6 no 4_575 . .
C(11) H(3) H(2) 55.9 no 4_575 . 4_575
C(12) H(3) H(2) 99.4 no . . 4_575

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(2) S(1) C(11) C(12) -40.0(13) ? . . . .
C(2) S(1) C(11) C(11) -7.5(19) ? . . . 4_575
C(2) S(1) C(11) C(12) -86.0(17) ? . . . 4_575
C(11) S(1) C(2) S(2) -173.1(6) ? . . . .
C(11) S(1) C(2) C(2) 7.5(8) ? . . . 4_575
C(2) S(1) C(12) C(11) 53.1(12) ? . . 4_575 4_575
C(2) S(1) C(12) C(11) 99.3(16) ? . . 4_575 .
C(2) S(1) C(12) C(12) 18.8(18) ? . . 4_575 .
C(12) S(1) C(2) S(2) 160.8(6) ? 4_575 . . .
C(12) S(1) C(2) C(2) -18.6(8) ? 4_575 . . 4_575
C(11) S(1) C(12) C(11) -46.1(16) ? . . 4_575 4_575
C(11) S(1) C(12) C(12) -80(2) ? . . 4_575 .
C(12) S(1) C(11) C(12) 46.1(16) ? 4_575 . . .
C(12) S(1) C(11) C(11) 79(2) ? 4_575 . . 4_575
C(2) S(2) C(3) S(2) 1.1(5) ? . . . 4_575
C(2) S(2) C(3) C(3) -179.0(6) ? . . . 2_555
C(3) S(2) C(2) S(1) 179.9(3) ? . . . .
C(3) S(2) C(2) C(2) -0.7(5) ? . . . 4_575
O(3) S(3) O(3) O(5) 112(4) ? . . 4_565 .
O(3) S(3) O(3) O(5) -112(4) ? 4_565 . . 4_565
O(3) S(3) O(4) O(4) -163.4(11) ? . . . 4_565
O(4) S(3) O(3) O(5) 43(4) ? . . . 4_565
O(3) S(3) O(4) O(4) 29.0(19) ? . . 4_565 .
O(4) S(3) O(3) O(5) 21(5) ? 4_565 . . 4_565
O(3) S(3) O(5) O(3) -74(4) ? . . . 4_565
O(5) S(3) O(3) O(5) -93(4) ? . . . 4_565
O(3) S(3) C(8) C(6) -126.8(9) ? . . . .
O(3) S(3) C(8) C(9) 53.2(9) ? . . . .
C(8) S(3) O(3) O(5) 149(4) ? . . . 4_565
O(3) S(3) O(4) O(4) -29.0(19) ? 4_565 . . 4_565
O(4) S(3) O(3) O(5) -21(5) ? . . 4_565 .
O(3) S(3) O(4) O(4) 163.4(11) ? 4_565 . 4_565 .
O(4) S(3) O(3) O(5) -43(4) ? 4_565 . 4_565 .
O(3) S(3) O(5) O(3) 74(4) ? 4_565 . 4_565 .
O(5) S(3) O(3) O(5) 93(4) ? 4_565 . 4_565 .
O(3) S(3) C(8) C(6) 126.8(9) ? 4_565 . . .
O(3) S(3) C(8) C(9) -53.2(9) ? 4_565 . . .
C(8) S(3) O(3) O(5) -149(4) ? . . 4_565 .
O(4) S(3) O(5) O(3) 165(3) ? . . . 4_565
O(5) S(3) O(4) O(4) -37.4(16) ? . . . 4_565
O(4) S(3) O(5) O(3) -138(4) ? . . 4_565 .
O(5) S(3) O(4) O(4) -150.6(12) ? 4_565 . . 4_565
O(4) S(3) C(8) C(6) -24.7(4) ? . . . .
O(4) S(3) C(8) C(9) 155.3(4) ? . . . .
C(8) S(3) O(4) O(4) 96.6(6) ? . . . 4_565
O(4) S(3) O(5) O(3) 138(4) ? 4_565 . . 4_565
O(5) S(3) O(4) O(4) 150.6(12) ? . . 4_565 .
O(4) S(3) O(5) O(3) -165(3) ? 4_565 . 4_565 .
O(5) S(3) O(4) O(4) 37.4(16) ? 4_565 . 4_565 .
O(4) S(3) C(8) C(6) 24.7(4) ? 4_565 . . .
O(4) S(3) C(8) C(9) -155.3(4) ? 4_565 . . .
C(8) S(3) O(4) O(4) -96.6(6) ? . . 4_565 .
O(5) S(3) O(5) O(3) 95(4) ? . . 4_565 .
O(5) S(3) O(5) O(3) -95(4) ? 4_565 . . 4_565
O(5) S(3) C(8) C(6) 116.3(13) ? . . . .
O(5) S(3) C(8) C(9) -63.7(13) ? . . . .
C(8) S(3) O(5) O(3) 34(4) ? . . . 4_565
O(5) S(3) C(8) C(6) -116.3(13) ? 4_565 . . .
O(5) S(3) C(8) C(9) 63.7(13) ? 4_565 . . .
C(8) S(3) O(5) O(3) -34(4) ? . . 4_565 .
S(1) C(2) C(2) S(2) 179.4(3) ? . . 4_575 4_575
S(2) C(2) C(2) S(1) -179.4(3) ? . . 4_575 4_575
S(2) C(3) C(3) S(2) 0.1(9) ? . . 2_555 2_555
S(1) C(11) C(11) C(12) -70.8(18) ? . . 4_575 4_575
S(1) C(11) C(11) C(12) -71(2) ? . . 4_575 .
S(1) C(11) C(12) S(1) 69.2(15) ? . . . 4_575
S(1) C(11) C(12) C(11) 126.3(18) ? . . . 4_575
S(1) C(11) C(12) C(12) -53.7(16) ? . . . 4_575
S(1) C(11) C(12) C(11) 129.8(10) ? . . 4_575 4_575
S(1) C(11) C(12) C(12) 129.8(11) ? . . 4_575 .
C(11) C(11) C(12) S(1) -57.2(16) ? 4_575 . . 4_575
C(12) C(11) C(11) S(1) 70.8(18) ? . . 4_575 4_575
C(11) C(11) C(12) S(1) -129.8(10) ? 4_575 . 4_575 .
C(12) C(11) C(11) S(1) 71(2) ? 4_575 . 4_575 4_575
C(12) C(11) C(12) S(1) -129.8(11) ? . . 4_575 .
C(12) C(11) C(12) S(1) 122.8(19) ? 4_575 . . 4_575
S(1) C(12) C(12) C(11) -76.1(19) ? 4_575 . 4_575 4_575
S(1) C(12) C(12) C(11) -76(2) ? 4_575 . 4_575 .
C(11) C(12) C(12) S(1) 76.1(19) ? . . 4_575 .
C(11) C(12) C(12) S(1) 76(2) ? 4_575 . 4_575 .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(1) S(2) 3.666(2) ? . 2_555
Cl(1) S(2) 3.666(2) ? . 3_565
Cl(2) O(3) 3.58(2) ? . 6_545
Cl(2) O(3) 3.58(2) ? . 7_565
Cl(3) C(12) 3.621(17) ? . 1_544
Cl(3) C(12) 3.621(17) ? . 4_574
Cl(3) C(12) 3.669(18) ? . 6_545
Cl(3) C(12) 3.669(18) ? . 7_565
S(2) Cl(1) 3.666(2) ? . 2_555
S(2) O(1) 3.276(5) ? . .
S(2) O(1) 3.299(4) ? . 2_555
S(2) O(2) 3.420(6) ? . 6_555
S(2) O(3) 3.23(3) ? . 7_565
S(2) O(3) 3.46(2) ? . 8_465
S(2) O(5) 3.32(2) ? . 5_455
S(2) O(5) 3.55(3) ? . 6_555
O(1) S(2) 3.276(5) ? . .
O(1) S(2) 3.299(4) ? . 2_555
O(1) S(2) 3.299(4) ? . 3_565
O(1) S(2) 3.276(5) ? . 4_565
O(1) O(1) 3.067(10) ? . 2_555
O(1) O(3) 2.977(18) ? . 6_545
O(1) O(3) 2.977(18) ? . 7_565
O(1) O(5) 3.12(2) ? . 6_555
O(1) O(5) 3.12(2) ? . 7_555
O(2) S(2) 3.420(6) ? . 6_545
O(2) S(2) 3.420(6) ? . 7_565
O(2) C(2) 3.067(9) ? . 6_545
O(2) C(2) 3.067(9) ? . 7_565
O(2) C(3) 3.520(10) ? . 6_545
O(3) Cl(2) 3.58(2) ? . 6_555
O(3) S(2) 3.23(3) ? . 7_565
O(3) S(2) 3.46(2) ? . 8_565
O(3) O(1) 2.977(18) ? . 6_555
O(3) C(3) 3.30(2) ? . 5_545
O(3) C(3) 3.20(2) ? . 6_545
O(3) C(4) 2.643(14) ? . 6_555
O(3) C(5) 3.089(19) ? . 6_555
O(3) C(6) 2.885(17) ? . 6_555
O(3) C(7) 3.58(2) ? . 6_555
O(3) C(8) 3.44(2) ? . 6_555
O(4) C(5) 3.434(12) ? . 6_555
O(4) C(7) 3.250(12) ? . 6_555
O(4) C(9) 3.593(12) ? . 6_555
O(4) C(11) 3.166(17) ? . 6_546
O(4) C(11) 2.913(16) ? . 7_566
O(4) C(12) 2.958(17) ? . 6_546
O(4) C(12) 3.212(18) ? . 7_566
O(5) S(2) 3.32(2) ? . 5_545
O(5) S(2) 3.55(3) ? . 6_545
O(5) O(1) 3.123(19) ? . 6_545
O(5) C(3) 3.24(3) ? . 5_545
O(5) C(3) 3.35(3) ? . 6_545
O(5) C(4) 2.763(14) ? . 6_545
O(5) C(5) 2.964(17) ? . 6_545
O(5) C(6) 3.167(18) ? . 6_545
O(5) C(7) 3.44(2) ? . 6_545
O(5) C(8) 3.64(2) ? . 6_545
C(2) O(2) 3.067(9) ? . 6_555
C(3) S(2) 2.724(6) ? . 3_575
C(3) O(2) 3.520(10) ? . 6_555
C(3) O(3) 3.30(2) ? . 5_455
C(3) O(3) 3.20(2) ? . 6_555
C(3) O(3) 3.20(2) ? . 7_565
C(3) O(3) 3.30(2) ? . 8_465
C(3) O(5) 3.24(3) ? . 5_455
C(3) O(5) 3.35(3) ? . 6_555
C(3) O(5) 3.35(3) ? . 7_565
C(3) O(5) 3.24(3) ? . 8_465
C(4) O(3) 2.643(14) ? . 6_545
C(4) O(3) 2.643(14) ? . 7_565
C(4) O(5) 2.763(14) ? . 6_555
C(4) O(5) 2.763(14) ? . 7_555
C(5) O(3) 3.089(19) ? . 6_545
C(5) O(3) 3.089(19) ? . 7_565
C(5) O(4) 3.434(12) ? . 6_545
C(5) O(4) 3.434(12) ? . 7_565
C(5) O(5) 2.964(17) ? . 6_555
C(5) O(5) 2.964(17) ? . 7_555
C(6) O(3) 2.885(16) ? . 6_545
C(6) O(3) 2.885(16) ? . 7_565
C(6) O(5) 3.167(18) ? . 6_555
C(6) O(5) 3.167(18) ? . 7_555
C(7) O(3) 3.58(2) ? . 6_545
C(7) O(3) 3.58(2) ? . 7_565
C(7) O(4) 3.250(12) ? . 6_545
C(7) O(4) 3.250(12) ? . 7_565
C(7) O(5) 3.44(2) ? . 6_555
C(7) O(5) 3.44(2) ? . 7_555
C(8) O(3) 3.44(2) ? . 6_545
C(8) O(3) 3.44(2) ? . 7_565
C(8) O(5) 3.64(2) ? . 6_555
C(8) O(5) 3.64(2) ? . 7_555
C(9) O(4) 3.593(12) ? . 6_545
C(9) O(4) 3.593(12) ? . 7_565
C(11) O(4) 3.166(17) ? . 6_556
C(11) O(4) 2.913(16) ? . 7_566
C(12) Cl(3) 3.621(17) ? . 1_566
C(12) Cl(3) 3.669(18) ? . 6_555
C(12) O(4) 2.958(17) ? . 6_556
C(12) O(4) 3.212(18) ? . 7_566
Cl(1) H(1) 3.682 ? . 1_554
Cl(1) H(1) 3.682 ? . 4_564
Cl(1) H(2) 3.266 ? . 1_554
Cl(1) H(2) 3.266 ? . 4_564
Cl(1) H(3) 3.517 ? . 1_544
Cl(1) H(3) 3.517 ? . 4_574
Cl(3) H(2) 3.180 ? . 1_554
Cl(3) H(2) 3.180 ? . 4_564
Cl(3) H(3) 2.966 ? . 1_544
Cl(3) H(3) 2.966 ? . 4_574
Cl(3) H(4) 2.727 ? . 6_545
Cl(3) H(4) 2.727 ? . 7_565
S(1) H(1) 3.264 ? . 2_556
S(1) H(1) 3.691 ? . 3_576
S(3) H(2) 3.311 ? . 6_546
S(3) H(2) 3.311 ? . 7_566
S(3) H(3) 3.503 ? . 6_546
S(3) H(3) 3.503 ? . 7_566
O(2) H(4) 3.309 ? . 6_545
O(2) H(4) 3.309 ? . 7_565
O(4) H(1) 3.364 ? . 6_546
O(4) H(1) 3.209 ? . 7_566
O(4) H(2) 2.669 ? . 6_546
O(4) H(2) 2.129 ? . 7_566
O(4) H(3) 2.191 ? . 6_546
O(4) H(3) 2.736 ? . 7_566
O(4) H(4) 3.306 ? . 6_546
O(4) H(4) 3.453 ? . 7_566
O(5) H(2) 3.221 ? . 6_546
O(5) H(3) 3.507 ? . 7_566
C(2) H(1) 3.075 ? . 2_556
C(2) H(1) 3.257 ? . 3_576
C(5) H(2) 3.460 ? . 1_554
C(5) H(2) 3.460 ? . 4_564
C(5) H(3) 3.611 ? . 1_544
C(5) H(3) 3.611 ? . 4_574
C(7) H(2) 3.434 ? . 1_554
C(7) H(2) 3.434 ? . 4_564
C(7) H(3) 3.404 ? . 1_544
C(7) H(3) 3.404 ? . 4_574
C(11) H(1) 3.309 ? . 2_556
C(11) H(1) 3.469 ? . 3_576
H(1) Cl(1) 3.682 ? . 1_556
H(1) S(1) 3.264 ? . 2_556
H(1) S(1) 3.691 ? . 3_576
H(1) O(4) 3.364 ? . 6_556
H(1) O(4) 3.209 ? . 7_566
H(1) C(2) 3.075 ? . 2_556
H(1) C(2) 3.257 ? . 3_576
H(1) C(11) 3.309 ? . 2_556
H(1) C(11) 3.469 ? . 3_576
H(1) H(1) 2.652 ? . 2_556
H(1) H(1) 2.783 ? . 3_576
H(2) Cl(1) 3.266 ? . 1_556
H(2) Cl(3) 3.180 ? . 1_556
H(2) S(3) 3.311 ? . 6_556
H(2) O(4) 2.669 ? . 6_556
H(2) O(4) 2.129 ? . 7_566
H(2) O(5) 3.221 ? . 6_556
H(2) C(5) 3.460 ? . 1_556
H(2) C(7) 3.434 ? . 1_556
H(3) Cl(1) 3.517 ? . 1_566
H(3) Cl(3) 2.966 ? . 1_566
H(3) S(3) 3.503 ? . 6_556
H(3) O(4) 2.191 ? . 6_556
H(3) O(4) 2.736 ? . 7_566
H(3) O(5) 3.507 ? . 7_566
H(3) C(5) 3.611 ? . 1_566
H(3) C(7) 3.404 ? . 1_566
H(4) Cl(3) 2.727 ? . 6_555
H(4) O(2) 3.309 ? . 6_555
H(4) O(4) 3.306 ? . 6_556
H(4) O(4) 3.453 ? . 7_566

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================

# Attachment 'TPPcas.cif'

data__TPPcas_(4)_______________
_database_code_depnum_ccdc_archive 'CCDC 731819'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C30 H20 Cl3 O5 P S '
_chemical_formula_moiety         'C24 H20 P, C6 Cl3 O5 S'
_chemical_formula_weight         629.88
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,+Z

#------------------------------------------------------------------------------

_cell_length_a                   10.091(3)
_cell_length_b                   24.040(3)
_cell_length_c                   11.305(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.129(19)
_cell_angle_gamma                90.0000
_cell_volume                     2735.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      14.7
_cell_measurement_theta_max      14.8
_cell_measurement_temperature    295.1

#------------------------------------------------------------------------------

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288.00
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  0.950

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_reflns_number            6622
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_theta_max         27.53
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_diffrn_standards_number         3
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0.00

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using reflections with F² > 1.1 sigma(F²).
The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are
based on F, with F set to zero for negative F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6274
_reflns_number_gt                3121
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.0601
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3825
_refine_ls_number_parameters     381
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Chebychev polynomial with 4 parameters (Carruthers & Watkin, 1979)
1.6719 -0.5107 1.0385 -0.4371
;
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl(1) Cl 0.48649(13) -0.06437(6) 1.22839(10) 0.0731(4) Uani 1.00 1 d . . .
Cl(2) Cl 0.34302(13) 0.12718(5) 1.01672(10) 0.0632(3) Uani 1.00 1 d . . .
Cl(3) Cl 0.26734(15) -0.12990(5) 1.06579(13) 0.0744(4) Uani 1.00 1 d . . .
S(1) S 0.09213(10) 0.06498(5) 0.85229(9) 0.0458(2) Uani 1.00 1 d . . .
P(1) P 0.50502(9) 0.16778(4) 0.43162(8) 0.0316(2) Uani 1.00 1 d . . .
O(1) O 0.4981(3) 0.05065(15) 1.1568(2) 0.0626(9) Uani 1.00 1 d . . .
O(2) O 0.1508(3) -0.05805(13) 0.8806(2) 0.0623(9) Uani 1.00 1 d . . .
O(3) O 0.0831(3) 0.12164(14) 0.8919(3) 0.0716(11) Uani 1.00 1 d . . .
O(4) O 0.1477(3) 0.05925(18) 0.7401(2) 0.0782(12) Uani 1.00 1 d . . .
O(5) O -0.0270(3) 0.03402(15) 0.8635(3) 0.0656(10) Uani 1.00 1 d . . .
C(1) C 0.6635(3) 0.13433(14) 0.4605(3) 0.0327(8) Uani 1.00 1 d . . .
C(2) C 0.7393(3) 0.14335(16) 0.5684(3) 0.0425(10) Uani 1.00 1 d . . .
C(3) C 0.8602(4) 0.11761(18) 0.5890(3) 0.0487(11) Uani 1.00 1 d . . .
C(4) C 0.9089(3) 0.08274(18) 0.5060(3) 0.0472(11) Uani 1.00 1 d . . .
C(5) C 0.8348(3) 0.07297(17) 0.4011(3) 0.0452(11) Uani 1.00 1 d . . .
C(6) C 0.7122(3) 0.09800(16) 0.3783(3) 0.0401(10) Uani 1.00 1 d . . .
C(7) C 0.5112(3) 0.21878(15) 0.3149(3) 0.0355(9) Uani 1.00 1 d . . .
C(8) C 0.5783(5) 0.20670(19) 0.2158(3) 0.0556(13) Uani 1.00 1 d . . .
C(9) C 0.5783(5) 0.2445(2) 0.1240(4) 0.0667(15) Uani 1.00 1 d . . .
C(10) C 0.5095(4) 0.29334(18) 0.1278(4) 0.0521(12) Uani 1.00 1 d . . .
C(11) C 0.4405(5) 0.30487(19) 0.2242(4) 0.0592(13) Uani 1.00 1 d . . .
C(12) C 0.4414(4) 0.26817(18) 0.3193(4) 0.0525(12) Uani 1.00 1 d . . .
C(13) C 0.3848(3) 0.11581(14) 0.3872(3) 0.0322(8) Uani 1.00 1 d . . .
C(14) C 0.2758(3) 0.12822(16) 0.3089(3) 0.0407(10) Uani 1.00 1 d . . .
C(15) C 0.1819(3) 0.08762(18) 0.2805(3) 0.0470(11) Uani 1.00 1 d . . .
C(16) C 0.1940(4) 0.03594(18) 0.3300(3) 0.0499(11) Uani 1.00 1 d . . .
C(17) C 0.3006(4) 0.02364(18) 0.4083(3) 0.0505(12) Uani 1.00 1 d . . .
C(18) C 0.3963(3) 0.06332(17) 0.4373(3) 0.0437(10) Uani 1.00 1 d . . .
C(19) C 0.4576(3) 0.19915(16) 0.5663(3) 0.0394(9) Uani 1.00 1 d . . .
C(20) C 0.3599(4) 0.17352(19) 0.6293(3) 0.0483(11) Uani 1.00 1 d . . .
C(21) C 0.3317(5) 0.1942(2) 0.7396(4) 0.0675(15) Uani 1.00 1 d . . .
C(22) C 0.3975(6) 0.2393(2) 0.7853(4) 0.0727(17) Uani 1.00 1 d . . .
C(23) C 0.4915(5) 0.2658(2) 0.7255(4) 0.0675(15) Uani 1.00 1 d . . .
C(24) C 0.5226(4) 0.24585(19) 0.6139(4) 0.0559(13) Uani 1.00 1 d . . .
C(25) C 0.4052(3) 0.02719(18) 1.1059(3) 0.0416(10) Uani 1.00 1 d . . .
C(26) C 0.3816(3) -0.03252(19) 1.1234(3) 0.0452(11) Uani 1.00 1 d . . .
C(27) C 0.3093(3) 0.05703(16) 1.0214(3) 0.0385(9) Uani 1.00 1 d . . .
C(28) C 0.2909(4) -0.05984(16) 1.0548(3) 0.0429(10) Uani 1.00 1 d . . .
C(29) C 0.2142(3) 0.03114(15) 0.9550(2) 0.0361(9) Uani 1.00 1 d . . .
C(30) C 0.2091(3) -0.03117(16) 0.9575(3) 0.0417(10) Uani 1.00 1 d . . .
H(1) H 0.7013 0.1672 0.6211 0.050 Uiso 1.00 1 c R . .
H(2) H 0.9037 0.1227 0.6651 0.057 Uiso 1.00 1 c R . .
H(3) H 0.9932 0.0655 0.5209 0.056 Uiso 1.00 1 c R . .
H(4) H 0.8696 0.0470 0.3497 0.054 Uiso 1.00 1 c R . .
H(5) H 0.6603 0.0902 0.3150 0.048 Uiso 1.00 1 c R . .
H(6) H 0.6351 0.1761 0.2120 0.067 Uiso 1.00 1 c R . .
H(7) H 0.6271 0.2358 0.0617 0.081 Uiso 1.00 1 c R . .
H(8) H 0.5096 0.3220 0.0586 0.062 Uiso 1.00 1 c R . .
H(9) H 0.3910 0.3384 0.2264 0.071 Uiso 1.00 1 c R . .
H(10) H 0.3982 0.2720 0.3842 0.064 Uiso 1.00 1 c R . .
H(11) H 0.2764 0.1623 0.2778 0.048 Uiso 1.00 1 c R . .
H(12) H 0.1158 0.0954 0.2264 0.056 Uiso 1.00 1 c R . .
H(13) H 0.1335 0.0095 0.3134 0.060 Uiso 1.00 1 c R . .
H(14) H 0.3064 -0.0085 0.4421 0.060 Uiso 1.00 1 c R . .
H(15) H 0.4727 0.0528 0.4921 0.052 Uiso 1.00 1 c R . .
H(16) H 0.3114 0.1392 0.5899 0.058 Uiso 1.00 1 c R . .
H(17) H 0.2590 0.1756 0.7857 0.081 Uiso 1.00 1 c R . .
H(18) H 0.3786 0.2518 0.8694 0.087 Uiso 1.00 1 c R . .
H(19) H 0.5483 0.2989 0.7413 0.079 Uiso 1.00 1 c R . .
H(20) H 0.5818 0.2621 0.5680 0.067 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_structure_solution    ?
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl(1) C(26) 1.713(4) yes . .
Cl(2) C(27) 1.722(4) yes . .
Cl(3) C(28) 1.707(4) yes . .
S(1) O(3) 1.439(3) yes . .
S(1) O(4) 1.429(3) yes . .
S(1) O(5) 1.427(3) yes . .
S(1) C(29) 1.823(3) yes . .
P(1) C(1) 1.799(3) yes . .
P(1) C(7) 1.805(3) yes . .
P(1) C(13) 1.788(3) yes . .
P(1) C(19) 1.794(3) yes . .
O(1) C(25) 1.204(4) yes . .
O(2) C(30) 1.202(4) yes . .
C(1) C(2) 1.409(4) yes . .
C(1) C(6) 1.390(5) yes . .
C(2) C(3) 1.373(5) yes . .
C(3) C(4) 1.375(6) yes . .
C(4) C(5) 1.376(5) yes . .
C(5) C(6) 1.383(5) yes . .
C(7) C(8) 1.381(5) yes . .
C(7) C(12) 1.383(5) yes . .
C(8) C(9) 1.379(6) yes . .
C(9) C(10) 1.366(6) yes . .
C(10) C(11) 1.364(6) yes . .
C(11) C(12) 1.390(6) yes . .
C(13) C(14) 1.393(4) yes . .
C(13) C(18) 1.385(5) yes . .
C(14) C(15) 1.382(5) yes . .
C(15) C(16) 1.365(6) yes . .
C(16) C(17) 1.375(5) yes . .
C(17) C(18) 1.380(5) yes . .
C(19) C(20) 1.400(5) yes . .
C(19) C(24) 1.389(5) yes . .
C(20) C(21) 1.391(6) yes . .
C(21) C(22) 1.354(8) yes . .
C(22) C(23) 1.360(8) yes . .
C(23) C(24) 1.406(7) yes . .
C(25) C(26) 1.471(6) yes . .
C(25) C(27) 1.494(5) yes . .
C(26) C(28) 1.330(5) yes . .
C(27) C(29) 1.329(4) yes . .
C(28) C(30) 1.495(5) yes . .
C(29) C(30) 1.499(5) yes . .
C(2) H(1) 0.929 no . .
C(3) H(2) 0.945 no . .
C(4) H(3) 0.950 no . .
C(5) H(4) 0.937 no . .
C(6) H(5) 0.876 no . .
C(8) H(6) 0.935 no . .
C(9) H(7) 0.913 no . .
C(10) H(8) 1.042 no . .
C(11) H(9) 0.950 no . .
C(12) H(10) 0.885 no . .
C(14) H(11) 0.892 no . .
C(15) H(12) 0.892 no . .
C(16) H(13) 0.891 no . .
C(17) H(14) 0.863 no . .
C(18) H(15) 0.986 no . .
C(20) H(16) 1.042 no . .
C(21) H(17) 1.032 no . .
C(22) H(18) 1.028 no . .
C(23) H(19) 0.989 no . .
C(24) H(20) 0.907 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O(3) S(1) O(4) 113.9(2) yes . . .
O(3) S(1) O(5) 113.2(2) yes . . .
O(3) S(1) C(29) 106.22(18) yes . . .
O(4) S(1) O(5) 114.5(2) yes . . .
O(4) S(1) C(29) 103.41(19) yes . . .
O(5) S(1) C(29) 104.24(18) yes . . .
C(1) P(1) C(7) 111.04(16) yes . . .
C(1) P(1) C(13) 108.36(15) yes . . .
C(1) P(1) C(19) 108.79(16) yes . . .
C(7) P(1) C(13) 109.12(16) yes . . .
C(7) P(1) C(19) 111.09(17) yes . . .
C(13) P(1) C(19) 108.37(17) yes . . .
P(1) C(1) C(2) 120.5(2) yes . . .
P(1) C(1) C(6) 120.8(2) yes . . .
C(2) C(1) C(6) 118.6(3) yes . . .
C(1) C(2) C(3) 119.9(3) yes . . .
C(2) C(3) C(4) 121.0(3) yes . . .
C(3) C(4) C(5) 119.6(3) yes . . .
C(4) C(5) C(6) 120.6(3) yes . . .
C(1) C(6) C(5) 120.2(3) yes . . .
P(1) C(7) C(8) 119.6(2) yes . . .
P(1) C(7) C(12) 120.8(3) yes . . .
C(8) C(7) C(12) 119.4(3) yes . . .
C(7) C(8) C(9) 119.9(4) yes . . .
C(8) C(9) C(10) 121.0(4) yes . . .
C(9) C(10) C(11) 119.3(4) yes . . .
C(10) C(11) C(12) 120.9(4) yes . . .
C(7) C(12) C(11) 119.5(4) yes . . .
P(1) C(13) C(14) 121.2(2) yes . . .
P(1) C(13) C(18) 119.1(2) yes . . .
C(14) C(13) C(18) 119.6(3) yes . . .
C(13) C(14) C(15) 119.5(3) yes . . .
C(14) C(15) C(16) 120.5(3) yes . . .
C(15) C(16) C(17) 120.2(3) yes . . .
C(16) C(17) C(18) 120.4(3) yes . . .
C(13) C(18) C(17) 119.7(3) yes . . .
P(1) C(19) C(20) 119.2(2) yes . . .
P(1) C(19) C(24) 121.4(3) yes . . .
C(20) C(19) C(24) 119.2(3) yes . . .
C(19) C(20) C(21) 119.7(4) yes . . .
C(20) C(21) C(22) 120.1(5) yes . . .
C(21) C(22) C(23) 121.7(5) yes . . .
C(22) C(23) C(24) 119.7(4) yes . . .
C(19) C(24) C(23) 119.5(4) yes . . .
O(1) C(25) C(26) 121.4(3) yes . . .
O(1) C(25) C(27) 121.8(3) yes . . .
C(26) C(25) C(27) 116.8(3) yes . . .
Cl(1) C(26) C(25) 115.5(2) yes . . .
Cl(1) C(26) C(28) 123.3(3) yes . . .
C(25) C(26) C(28) 121.0(3) yes . . .
Cl(2) C(27) C(25) 111.7(2) yes . . .
Cl(2) C(27) C(29) 125.3(2) yes . . .
C(25) C(27) C(29) 123.0(3) yes . . .
Cl(3) C(28) C(26) 122.6(3) yes . . .
Cl(3) C(28) C(30) 115.9(2) yes . . .
C(26) C(28) C(30) 121.4(3) yes . . .
S(1) C(29) C(27) 125.3(2) yes . . .
S(1) C(29) C(30) 115.8(2) yes . . .
C(27) C(29) C(30) 118.8(3) yes . . .
O(2) C(30) C(28) 120.0(3) yes . . .
O(2) C(30) C(29) 122.6(3) yes . . .
C(28) C(30) C(29) 117.2(3) yes . . .
C(1) C(2) H(1) 115.2 no . . .
C(3) C(2) H(1) 124.9 no . . .
C(2) C(3) H(2) 116.4 no . . .
C(4) C(3) H(2) 122.3 no . . .
C(3) C(4) H(3) 120.2 no . . .
C(5) C(4) H(3) 120.2 no . . .
C(4) C(5) H(4) 116.3 no . . .
C(6) C(5) H(4) 123.0 no . . .
C(1) C(6) H(5) 117.4 no . . .
C(5) C(6) H(5) 122.2 no . . .
C(7) C(8) H(6) 122.7 no . . .
C(9) C(8) H(6) 116.8 no . . .
C(8) C(9) H(7) 117.3 no . . .
C(10) C(9) H(7) 121.7 no . . .
C(9) C(10) H(8) 121.1 no . . .
C(11) C(10) H(8) 119.6 no . . .
C(10) C(11) H(9) 119.5 no . . .
C(12) C(11) H(9) 119.6 no . . .
C(7) C(12) H(10) 113.6 no . . .
C(11) C(12) H(10) 126.8 no . . .
C(13) C(14) H(11) 114.8 no . . .
C(15) C(14) H(11) 125.6 no . . .
C(14) C(15) H(12) 118.5 no . . .
C(16) C(15) H(12) 120.9 no . . .
C(15) C(16) H(13) 121.4 no . . .
C(17) C(16) H(13) 118.4 no . . .
C(16) C(17) H(14) 120.2 no . . .
C(18) C(17) H(14) 119.4 no . . .
C(13) C(18) H(15) 121.9 no . . .
C(17) C(18) H(15) 118.3 no . . .
C(19) C(20) H(16) 117.2 no . . .
C(21) C(20) H(16) 123.1 no . . .
C(20) C(21) H(17) 119.7 no . . .
C(22) C(21) H(17) 120.1 no . . .
C(21) C(22) H(18) 117.8 no . . .
C(23) C(22) H(18) 120.4 no . . .
C(22) C(23) H(19) 134.6 no . . .
C(24) C(23) H(19) 105.7 no . . .
C(19) C(24) H(20) 116.0 no . . .
C(23) C(24) H(20) 124.5 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O(3) S(1) C(29) C(27) -23.0(3) ? . . . .
O(3) S(1) C(29) C(30) 160.6(2) ? . . . .
O(4) S(1) C(29) C(27) 97.1(3) ? . . . .
O(4) S(1) C(29) C(30) -79.2(3) ? . . . .
O(5) S(1) C(29) C(27) -142.8(3) ? . . . .
O(5) S(1) C(29) C(30) 40.8(3) ? . . . .
C(1) P(1) C(7) C(8) 41.6(3) ? . . . .
C(1) P(1) C(7) C(12) -143.2(3) ? . . . .
C(7) P(1) C(1) C(2) 112.0(3) ? . . . .
C(7) P(1) C(1) C(6) -69.7(3) ? . . . .
C(1) P(1) C(13) C(14) -149.4(2) ? . . . .
C(1) P(1) C(13) C(18) 34.7(3) ? . . . .
C(13) P(1) C(1) C(2) -128.2(3) ? . . . .
C(13) P(1) C(1) C(6) 50.1(3) ? . . . .
C(1) P(1) C(19) C(20) -104.2(3) ? . . . .
C(1) P(1) C(19) C(24) 70.8(3) ? . . . .
C(19) P(1) C(1) C(2) -10.6(3) ? . . . .
C(19) P(1) C(1) C(6) 167.7(2) ? . . . .
C(7) P(1) C(13) C(14) -28.3(3) ? . . . .
C(7) P(1) C(13) C(18) 155.7(3) ? . . . .
C(13) P(1) C(7) C(8) -77.7(3) ? . . . .
C(13) P(1) C(7) C(12) 97.5(3) ? . . . .
C(7) P(1) C(19) C(20) 133.2(3) ? . . . .
C(7) P(1) C(19) C(24) -51.7(3) ? . . . .
C(19) P(1) C(7) C(8) 162.8(3) ? . . . .
C(19) P(1) C(7) C(12) -22.0(3) ? . . . .
C(13) P(1) C(19) C(20) 13.4(3) ? . . . .
C(13) P(1) C(19) C(24) -171.6(3) ? . . . .
C(19) P(1) C(13) C(14) 92.8(3) ? . . . .
C(19) P(1) C(13) C(18) -83.2(3) ? . . . .
P(1) C(1) C(2) C(3) -179.9(2) ? . . . .
P(1) C(1) C(6) C(5) 179.4(3) ? . . . .
C(2) C(1) C(6) C(5) -2.3(5) ? . . . .
C(6) C(1) C(2) C(3) 1.8(5) ? . . . .
C(1) C(2) C(3) C(4) -0.3(6) ? . . . .
C(2) C(3) C(4) C(5) -0.7(6) ? . . . .
C(3) C(4) C(5) C(6) 0.2(5) ? . . . .
C(4) C(5) C(6) C(1) 1.3(6) ? . . . .
P(1) C(7) C(8) C(9) 177.1(3) ? . . . .
P(1) C(7) C(12) C(11) -175.5(3) ? . . . .
C(8) C(7) C(12) C(11) -0.3(5) ? . . . .
C(12) C(7) C(8) C(9) 1.8(6) ? . . . .
C(7) C(8) C(9) C(10) -1.9(7) ? . . . .
C(8) C(9) C(10) C(11) 0.3(7) ? . . . .
C(9) C(10) C(11) C(12) 1.2(7) ? . . . .
C(10) C(11) C(12) C(7) -1.3(6) ? . . . .
P(1) C(13) C(14) C(15) -177.2(3) ? . . . .
P(1) C(13) C(18) C(17) 176.8(3) ? . . . .
C(14) C(13) C(18) C(17) 0.7(5) ? . . . .
C(18) C(13) C(14) C(15) -1.2(5) ? . . . .
C(13) C(14) C(15) C(16) 1.1(6) ? . . . .
C(14) C(15) C(16) C(17) -0.4(6) ? . . . .
C(15) C(16) C(17) C(18) -0.1(5) ? . . . .
C(16) C(17) C(18) C(13) -0.1(5) ? . . . .
P(1) C(19) C(20) C(21) 173.6(3) ? . . . .
P(1) C(19) C(24) C(23) -173.6(3) ? . . . .
C(20) C(19) C(24) C(23) 1.4(6) ? . . . .
C(24) C(19) C(20) C(21) -1.6(6) ? . . . .
C(19) C(20) C(21) C(22) 0.7(7) ? . . . .
C(20) C(21) C(22) C(23) 0.3(7) ? . . . .
C(21) C(22) C(23) C(24) -0.5(8) ? . . . .
C(22) C(23) C(24) C(19) -0.4(7) ? . . . .
O(1) C(25) C(26) Cl(1) 4.9(5) ? . . . .
O(1) C(25) C(26) C(28) -170.2(3) ? . . . .
O(1) C(25) C(27) Cl(2) -4.3(4) ? . . . .
O(1) C(25) C(27) C(29) 172.9(3) ? . . . .
C(26) C(25) C(27) Cl(2) 176.2(2) ? . . . .
C(26) C(25) C(27) C(29) -6.6(5) ? . . . .
C(27) C(25) C(26) Cl(1) -175.7(2) ? . . . .
C(27) C(25) C(26) C(28) 9.3(5) ? . . . .
Cl(1) C(26) C(28) Cl(3) 1.1(5) ? . . . .
Cl(1) C(26) C(28) C(30) -174.9(3) ? . . . .
C(25) C(26) C(28) Cl(3) 175.8(3) ? . . . .
C(25) C(26) C(28) C(30) -0.2(4) ? . . . .
Cl(2) C(27) C(29) S(1) -4.5(5) ? . . . .
Cl(2) C(27) C(29) C(30) 171.8(2) ? . . . .
C(25) C(27) C(29) S(1) 178.8(2) ? . . . .
C(25) C(27) C(29) C(30) -4.9(5) ? . . . .
Cl(3) C(28) C(30) O(2) -13.2(5) ? . . . .
Cl(3) C(28) C(30) C(29) 172.3(2) ? . . . .
C(26) C(28) C(30) O(2) 163.0(4) ? . . . .
C(26) C(28) C(30) C(29) -11.4(5) ? . . . .
S(1) C(29) C(30) O(2) 16.1(5) ? . . . .
S(1) C(29) C(30) C(28) -169.6(2) ? . . . .
C(27) C(29) C(30) O(2) -160.5(3) ? . . . .
C(27) C(29) C(30) C(28) 13.8(5) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(1) Cl(2) 3.6884(17) ? . 3_657
Cl(1) O(4) 3.686(4) ? . 3_657
Cl(1) C(17) 3.561(4) ? . 1_556
Cl(1) C(20) 3.394(4) ? . 3_657
Cl(1) C(21) 3.626(6) ? . 3_657
Cl(1) C(27) 3.618(3) ? . 3_657
Cl(2) Cl(1) 3.6884(17) ? . 3_657
Cl(2) C(8) 3.686(4) ? . 1_556
Cl(2) C(14) 3.419(4) ? . 1_556
Cl(2) C(15) 3.625(4) ? . 1_556
Cl(2) C(21) 3.517(5) ? . .
Cl(3) O(3) 3.608(3) ? . 3_557
Cl(3) O(5) 3.480(3) ? . 3_557
O(1) O(2) 3.602(4) ? . 3_657
O(1) C(6) 3.385(4) ? . 1_556
O(1) C(13) 3.313(4) ? . 1_556
O(1) C(14) 3.467(5) ? . 1_556
O(1) C(15) 3.685(5) ? . 1_556
O(1) C(17) 3.646(5) ? . 1_556
O(1) C(18) 3.417(5) ? . 1_556
O(1) C(25) 3.700(5) ? . 3_657
O(1) C(26) 3.500(4) ? . 3_657
O(1) C(28) 3.322(5) ? . 3_657
O(1) C(30) 3.342(5) ? . 3_657
O(2) O(1) 3.602(4) ? . 3_657
O(2) O(5) 3.284(4) ? . 3_557
O(2) C(5) 3.218(5) ? . 3_656
O(2) C(6) 3.462(5) ? . 3_656
O(2) C(11) 3.600(5) ? . 2_546
O(3) Cl(3) 3.608(3) ? . 3_557
O(3) C(10) 3.482(5) ? . 4_456
O(3) C(21) 3.595(6) ? . .
O(3) C(23) 3.387(6) ? . 4_455
O(4) Cl(1) 3.686(4) ? . 3_657
O(4) C(3) 3.548(5) ? . 1_455
O(4) C(4) 3.494(5) ? . 1_455
O(4) C(5) 3.567(5) ? . 3_656
O(5) Cl(3) 3.480(3) ? . 3_557
O(5) O(2) 3.284(4) ? . 3_557
O(5) O(5) 3.502(4) ? . 3_557
O(5) C(15) 3.644(5) ? . 3_556
O(5) C(16) 3.150(5) ? . 3_556
O(5) C(26) 3.592(4) ? . 3_557
O(5) C(28) 2.947(5) ? . 3_557
O(5) C(29) 3.285(4) ? . 3_557
O(5) C(30) 2.830(5) ? . 3_557
C(3) O(4) 3.548(5) ? . 1_655
C(3) C(23) 3.421(6) ? . 4_555
C(3) C(24) 3.670(6) ? . 4_555
C(4) O(4) 3.494(5) ? . 1_655
C(4) C(16) 3.596(6) ? . 3_656
C(4) C(17) 3.499(6) ? . 3_656
C(5) O(2) 3.218(5) ? . 3_656
C(5) O(4) 3.567(5) ? . 3_656
C(5) C(17) 3.512(6) ? . 3_656
C(6) O(1) 3.385(4) ? . 1_554
C(6) O(2) 3.462(5) ? . 3_656
C(8) Cl(2) 3.686(4) ? . 1_554
C(8) C(11) 3.660(7) ? . 4_555
C(10) O(3) 3.482(5) ? . 4_554
C(11) O(2) 3.600(5) ? . 2_556
C(11) C(8) 3.660(7) ? . 4_455
C(11) C(15) 3.577(6) ? . 4_555
C(13) O(1) 3.313(4) ? . 1_554
C(14) Cl(2) 3.419(4) ? . 1_554
C(14) O(1) 3.467(5) ? . 1_554
C(14) C(25) 3.647(5) ? . 1_554
C(15) Cl(2) 3.625(4) ? . 1_554
C(15) O(1) 3.685(5) ? . 1_554
C(15) O(5) 3.644(5) ? . 3_556
C(15) C(11) 3.577(6) ? . 4_455
C(15) C(25) 3.425(5) ? . 1_554
C(15) C(27) 3.364(5) ? . 1_554
C(16) O(5) 3.150(5) ? . 3_556
C(16) C(4) 3.596(6) ? . 3_656
C(16) C(25) 3.433(5) ? . 1_554
C(16) C(26) 3.520(6) ? . 1_554
C(17) Cl(1) 3.561(4) ? . 1_554
C(17) O(1) 3.646(5) ? . 1_554
C(17) C(4) 3.499(6) ? . 3_656
C(17) C(5) 3.512(6) ? . 3_656
C(17) C(25) 3.651(5) ? . 1_554
C(17) C(26) 3.639(5) ? . 1_554
C(18) O(1) 3.417(5) ? . 1_554
C(20) Cl(1) 3.394(4) ? . 3_657
C(21) Cl(1) 3.626(6) ? . 3_657
C(21) Cl(2) 3.517(5) ? . .
C(21) O(3) 3.595(6) ? . .
C(21) C(23) 3.558(7) ? . 4_455
C(21) C(24) 3.631(7) ? . 4_455
C(23) O(3) 3.387(6) ? . 4_555
C(23) C(3) 3.421(6) ? . 4_455
C(23) C(21) 3.558(7) ? . 4_555
C(24) C(3) 3.670(6) ? . 4_455
C(24) C(21) 3.631(7) ? . 4_555
C(25) O(1) 3.700(5) ? . 3_657
C(25) C(14) 3.647(5) ? . 1_556
C(25) C(15) 3.425(5) ? . 1_556
C(25) C(16) 3.433(5) ? . 1_556
C(25) C(17) 3.651(5) ? . 1_556
C(25) C(25) 3.429(5) ? . 3_657
C(25) C(26) 3.488(5) ? . 3_657
C(26) O(1) 3.500(4) ? . 3_657
C(26) O(5) 3.592(4) ? . 3_557
C(26) C(16) 3.520(6) ? . 1_556
C(26) C(17) 3.639(5) ? . 1_556
C(26) C(25) 3.488(5) ? . 3_657
C(26) C(27) 3.674(5) ? . 3_657
C(27) Cl(1) 3.618(3) ? . 3_657
C(27) C(15) 3.364(5) ? . 1_556
C(27) C(26) 3.674(5) ? . 3_657
C(28) O(1) 3.322(5) ? . 3_657
C(28) O(5) 2.947(5) ? . 3_557
C(29) O(5) 3.285(4) ? . 3_557
C(30) O(1) 3.342(5) ? . 3_657
C(30) O(5) 2.830(5) ? . 3_557
Cl(1) H(1) 3.614 ? . 3_657
Cl(1) H(14) 3.402 ? . 1_556
Cl(1) H(15) 3.169 ? . 3_657
Cl(1) H(16) 3.319 ? . 3_657
Cl(2) H(8) 3.642 ? . 4_456
Cl(2) H(11) 3.188 ? . 1_556
Cl(2) H(12) 3.499 ? . 1_556
Cl(2) H(17) 2.928 ? . .
Cl(2) H(18) 3.458 ? . .
Cl(3) H(1) 3.644 ? . 3_657
Cl(3) H(2) 3.609 ? . 3_657
Cl(3) H(6) 3.537 ? . 3_656
Cl(3) H(7) 3.148 ? . 3_656
Cl(3) H(8) 3.250 ? . 2_546
Cl(3) H(9) 3.645 ? . 2_546
Cl(3) H(18) 3.310 ? . 2_547
S(1) H(2) 3.072 ? . 1_455
S(1) H(4) 3.569 ? . 3_656
S(1) H(13) 3.360 ? . 3_556
S(1) H(17) 3.265 ? . .
S(1) H(19) 3.522 ? . 4_455
O(1) H(5) 2.522 ? . 1_556
O(1) H(6) 3.358 ? . 1_556
O(2) H(4) 2.611 ? . 3_656
O(2) H(5) 3.120 ? . 3_656
O(2) H(8) 3.402 ? . 2_546
O(2) H(9) 2.786 ? . 2_546
O(2) H(12) 3.006 ? . 3_556
O(2) H(13) 3.674 ? . 3_556
O(3) H(2) 3.030 ? . 1_455
O(3) H(8) 2.478 ? . 4_456
O(3) H(17) 2.566 ? . .
O(3) H(18) 3.675 ? . 4_455
O(3) H(19) 2.567 ? . 4_455
O(4) H(2) 2.967 ? . 1_455
O(4) H(3) 2.835 ? . 1_455
O(4) H(4) 2.750 ? . 3_656
O(4) H(13) 3.303 ? . 3_556
O(4) H(16) 3.117 ? . .
O(4) H(17) 3.045 ? . .
O(4) H(19) 3.556 ? . 4_455
O(5) H(2) 3.136 ? . 1_455
O(5) H(4) 3.561 ? . 3_656
O(5) H(12) 3.375 ? . 3_556
O(5) H(13) 2.437 ? . 3_556
C(1) H(9) 3.684 ? . 4_555
C(1) H(10) 3.423 ? . 4_555
C(1) H(14) 3.225 ? . 3_656
C(2) H(10) 3.395 ? . 4_555
C(2) H(14) 3.274 ? . 3_656
C(3) H(10) 3.561 ? . 4_555
C(3) H(13) 3.249 ? . 3_656
C(3) H(14) 3.121 ? . 3_656
C(3) H(19) 3.182 ? . 4_555
C(3) H(20) 3.674 ? . 4_555
C(4) H(9) 3.679 ? . 4_555
C(4) H(13) 3.700 ? . 1_655
C(4) H(13) 3.066 ? . 3_656
C(4) H(14) 2.903 ? . 3_656
C(5) H(9) 2.987 ? . 4_555
C(5) H(12) 3.610 ? . 1_655
C(5) H(13) 3.582 ? . 1_655
C(5) H(14) 2.817 ? . 3_656
C(6) H(9) 2.998 ? . 4_555
C(6) H(10) 3.644 ? . 4_555
C(6) H(14) 2.973 ? . 3_656
C(8) H(9) 3.330 ? . 4_555
C(8) H(10) 3.663 ? . 4_555
C(9) H(11) 3.397 ? . 4_555
C(9) H(18) 3.397 ? . 1_554
C(10) H(11) 3.258 ? . 4_555
C(10) H(12) 3.061 ? . 4_555
C(10) H(18) 3.274 ? . 1_554
C(11) H(6) 3.109 ? . 4_455
C(11) H(7) 3.674 ? . 4_455
C(11) H(11) 3.491 ? . 4_555
C(11) H(12) 2.978 ? . 4_555
C(12) H(6) 3.504 ? . 4_455
C(15) H(3) 3.470 ? . 1_455
C(15) H(4) 3.443 ? . 1_455
C(15) H(8) 3.662 ? . 4_455
C(15) H(9) 3.449 ? . 4_455
C(16) H(3) 3.146 ? . 1_455
C(16) H(3) 3.580 ? . 3_656
C(16) H(4) 3.308 ? . 1_455
C(17) H(3) 3.582 ? . 1_455
C(17) H(15) 3.084 ? . 3_656
C(18) H(14) 3.465 ? . 3_656
C(18) H(15) 3.167 ? . 3_656
C(20) H(19) 3.536 ? . 4_455
C(20) H(20) 3.236 ? . 4_455
C(21) H(19) 2.866 ? . 4_455
C(21) H(20) 3.244 ? . 4_455
C(22) H(1) 3.447 ? . 4_455
C(22) H(2) 3.587 ? . 4_455
C(22) H(19) 3.641 ? . 4_455
C(23) H(1) 3.474 ? . 4_455
C(23) H(2) 2.891 ? . 4_455
C(23) H(17) 3.078 ? . 4_555
C(24) H(2) 3.444 ? . 4_455
C(24) H(17) 3.516 ? . 4_555
C(25) H(5) 3.693 ? . 1_556
C(25) H(12) 3.695 ? . 1_556
C(26) H(13) 3.560 ? . 1_556
C(27) H(12) 3.270 ? . 1_556
C(29) H(12) 3.637 ? . 1_556
C(30) H(4) 3.527 ? . 3_656
H(1) Cl(1) 3.614 ? . 3_657
H(1) Cl(3) 3.644 ? . 3_657
H(1) C(22) 3.447 ? . 4_555
H(1) C(23) 3.474 ? . 4_555
H(2) Cl(3) 3.609 ? . 3_657
H(2) S(1) 3.072 ? . 1_655
H(2) O(3) 3.030 ? . 1_655
H(2) O(4) 2.967 ? . 1_655
H(2) O(5) 3.136 ? . 1_655
H(2) C(22) 3.587 ? . 4_555
H(2) C(23) 2.891 ? . 4_555
H(2) C(24) 3.444 ? . 4_555
H(2) H(13) 3.212 ? . 3_656
H(2) H(14) 3.623 ? . 3_656
H(2) H(19) 2.499 ? . 4_555
H(2) H(20) 3.521 ? . 4_555
H(3) O(4) 2.835 ? . 1_655
H(3) C(15) 3.470 ? . 1_655
H(3) C(16) 3.146 ? . 1_655
H(3) C(16) 3.580 ? . 3_656
H(3) C(17) 3.582 ? . 1_655
H(3) H(3) 3.189 ? . 3_756
H(3) H(4) 3.329 ? . 3_756
H(3) H(13) 3.130 ? . 1_655
H(3) H(13) 2.957 ? . 3_656
H(3) H(14) 3.372 ? . 3_656
H(4) S(1) 3.569 ? . 3_656
H(4) O(2) 2.611 ? . 3_656
H(4) O(4) 2.750 ? . 3_656
H(4) O(5) 3.561 ? . 3_656
H(4) C(15) 3.443 ? . 1_655
H(4) C(16) 3.308 ? . 1_655
H(4) C(30) 3.527 ? . 3_656
H(4) H(3) 3.329 ? . 3_756
H(4) H(9) 3.102 ? . 4_555
H(4) H(12) 3.157 ? . 1_655
H(4) H(13) 2.869 ? . 1_655
H(4) H(14) 3.186 ? . 3_656
H(5) O(1) 2.522 ? . 1_554
H(5) O(2) 3.120 ? . 3_656
H(5) C(25) 3.693 ? . 1_554
H(5) H(9) 3.115 ? . 4_555
H(5) H(14) 3.373 ? . 3_656
H(6) Cl(3) 3.537 ? . 3_656
H(6) O(1) 3.358 ? . 1_554
H(6) C(11) 3.109 ? . 4_555
H(6) C(12) 3.504 ? . 4_555
H(6) H(9) 2.599 ? . 4_555
H(6) H(10) 3.413 ? . 4_555
H(7) Cl(3) 3.148 ? . 3_656
H(7) C(11) 3.674 ? . 4_555
H(7) H(9) 3.609 ? . 4_555
H(7) H(18) 3.221 ? . 1_554
H(7) H(18) 3.472 ? . 4_554
H(8) Cl(2) 3.642 ? . 4_554
H(8) Cl(3) 3.250 ? . 2_556
H(8) O(2) 3.402 ? . 2_556
H(8) O(3) 2.478 ? . 4_554
H(8) C(15) 3.662 ? . 4_555
H(8) H(11) 3.546 ? . 4_555
H(8) H(12) 2.898 ? . 4_555
H(8) H(18) 2.960 ? . 1_554
H(8) H(19) 3.678 ? . 1_554
H(9) Cl(3) 3.645 ? . 2_556
H(9) O(2) 2.786 ? . 2_556
H(9) C(1) 3.684 ? . 4_455
H(9) C(4) 3.679 ? . 4_455
H(9) C(5) 2.987 ? . 4_455
H(9) C(6) 2.998 ? . 4_455
H(9) C(8) 3.330 ? . 4_455
H(9) C(15) 3.449 ? . 4_555
H(9) H(4) 3.102 ? . 4_455
H(9) H(5) 3.115 ? . 4_455
H(9) H(6) 2.599 ? . 4_455
H(9) H(7) 3.609 ? . 4_455
H(9) H(12) 2.770 ? . 4_555
H(10) C(1) 3.423 ? . 4_455
H(10) C(2) 3.395 ? . 4_455
H(10) C(3) 3.561 ? . 4_455
H(10) C(6) 3.644 ? . 4_455
H(10) C(8) 3.663 ? . 4_455
H(10) H(6) 3.413 ? . 4_455
H(11) Cl(2) 3.188 ? . 1_554
H(11) C(9) 3.397 ? . 4_455
H(11) C(10) 3.258 ? . 4_455
H(11) C(11) 3.491 ? . 4_455
H(11) H(8) 3.546 ? . 4_455
H(12) Cl(2) 3.499 ? . 1_554
H(12) O(2) 3.006 ? . 3_556
H(12) O(5) 3.375 ? . 3_556
H(12) C(5) 3.610 ? . 1_455
H(12) C(10) 3.061 ? . 4_455
H(12) C(11) 2.978 ? . 4_455
H(12) C(25) 3.695 ? . 1_554
H(12) C(27) 3.270 ? . 1_554
H(12) C(29) 3.637 ? . 1_554
H(12) H(4) 3.157 ? . 1_455
H(12) H(8) 2.898 ? . 4_455
H(12) H(9) 2.770 ? . 4_455
H(13) S(1) 3.360 ? . 3_556
H(13) O(2) 3.674 ? . 3_556
H(13) O(4) 3.303 ? . 3_556
H(13) O(5) 2.437 ? . 3_556
H(13) C(3) 3.249 ? . 3_656
H(13) C(4) 3.700 ? . 1_455
H(13) C(4) 3.066 ? . 3_656
H(13) C(5) 3.582 ? . 1_455
H(13) C(26) 3.560 ? . 1_554
H(13) H(2) 3.212 ? . 3_656
H(13) H(3) 3.130 ? . 1_455
H(13) H(3) 2.957 ? . 3_656
H(13) H(4) 2.869 ? . 1_455
H(14) Cl(1) 3.402 ? . 1_554
H(14) C(1) 3.225 ? . 3_656
H(14) C(2) 3.274 ? . 3_656
H(14) C(3) 3.121 ? . 3_656
H(14) C(4) 2.903 ? . 3_656
H(14) C(5) 2.817 ? . 3_656
H(14) C(6) 2.973 ? . 3_656
H(14) C(18) 3.465 ? . 3_656
H(14) H(2) 3.623 ? . 3_656
H(14) H(3) 3.372 ? . 3_656
H(14) H(4) 3.186 ? . 3_656
H(14) H(5) 3.373 ? . 3_656
H(14) H(15) 2.534 ? . 3_656
H(15) Cl(1) 3.169 ? . 3_657
H(15) C(17) 3.084 ? . 3_656
H(15) C(18) 3.167 ? . 3_656
H(15) H(14) 2.534 ? . 3_656
H(15) H(15) 2.603 ? . 3_656
H(16) Cl(1) 3.319 ? . 3_657
H(16) O(4) 3.117 ? . .
H(16) H(19) 3.584 ? . 4_455
H(16) H(20) 3.313 ? . 4_455
H(17) Cl(2) 2.928 ? . .
H(17) S(1) 3.265 ? . .
H(17) O(3) 2.566 ? . .
H(17) O(4) 3.045 ? . .
H(17) C(23) 3.078 ? . 4_455
H(17) C(24) 3.516 ? . 4_455
H(17) H(19) 2.235 ? . 4_455
H(17) H(20) 3.296 ? . 4_455
H(18) Cl(2) 3.458 ? . .
H(18) Cl(3) 3.310 ? . 2_557
H(18) O(3) 3.675 ? . 4_555
H(18) C(9) 3.397 ? . 1_556
H(18) C(10) 3.274 ? . 1_556
H(18) H(7) 3.221 ? . 1_556
H(18) H(7) 3.472 ? . 4_456
H(18) H(8) 2.960 ? . 1_556
H(19) S(1) 3.522 ? . 4_555
H(19) O(3) 2.567 ? . 4_555
H(19) O(4) 3.556 ? . 4_555
H(19) C(3) 3.182 ? . 4_455
H(19) C(20) 3.536 ? . 4_555
H(19) C(21) 2.866 ? . 4_555
H(19) C(22) 3.641 ? . 4_555
H(19) H(2) 2.499 ? . 4_455
H(19) H(8) 3.678 ? . 1_556
H(19) H(16) 3.584 ? . 4_555
H(19) H(17) 2.235 ? . 4_555
H(20) C(3) 3.674 ? . 4_455
H(20) C(20) 3.236 ? . 4_555
H(20) C(21) 3.244 ? . 4_555
H(20) H(2) 3.521 ? . 4_455
H(20) H(16) 3.313 ? . 4_555
H(20) H(17) 3.296 ? . 4_555

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================

# Attachment 'TPPhcas.cif'

data__PPh4hcas
_database_code_depnum_ccdc_archive 'CCDC 731820'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C30 H22 Cl3 O5 P S '
_chemical_formula_moiety         'C24 H20 P, C6 H2 Cl3 O5 S'
_chemical_formula_weight         631.89
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_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_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   11.189(4)
_cell_length_b                   11.313(2)
_cell_length_c                   12.325(3)
_cell_angle_alpha                101.365(10)
_cell_angle_beta                 96.986(4)
_cell_angle_gamma                109.9685(18)
_cell_volume                     1407.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    295.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.35
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648.00
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction,
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_T_max  1.0708

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device_type  'Quantum CCD1 on Rigaku AFC-7R'
_diffrn_measurement_method       PHIOMEGA
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12494
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using reflections with F² > 3.0 sigma(F²).
The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are
based on F, with F set to zero for negative F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6094
_reflns_number_gt                4625
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.0547
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4625
_refine_ls_number_parameters     383
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Chebychev polynomial with 5 parameters (Carruthers & Watkin, 1979)
25.4410 -21.0265 2.7410 1.8332 -9.1013
;
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl(1) Cl -0.11825(13) 0.21387(12) 0.78775(10) 0.0733(3) Uani 1.00 1 d . . .
Cl(2) Cl -0.12128(10) 0.37345(10) 0.40885(8) 0.0541(2) Uani 1.00 1 d . . .
Cl(3) Cl 0.07575(12) 0.08175(12) 0.71933(10) 0.0690(3) Uani 1.00 1 d . . .
S(1) S 0.11114(10) 0.28177(10) 0.35122(8) 0.0497(2) Uani 1.00 1 d . . .
P(1) P 0.49009(8) 0.22545(9) 0.85931(7) 0.0375(2) Uani 1.00 1 d . . .
O(1) O -0.1906(2) 0.3444(2) 0.6277(2) 0.0625(8) Uani 1.00 1 d . . .
O(2) O 0.1716(2) 0.1340(2) 0.5237(2) 0.0615(9) Uani 1.00 1 d . . .
O(3) O 0.0094(3) 0.2225(3) 0.2531(2) 0.0722(10) Uani 1.00 1 d . . .
O(4) O 0.2071(2) 0.2220(3) 0.3527(2) 0.0633(9) Uani 1.00 1 d . . .
O(5) O 0.1747(3) 0.4209(3) 0.3746(3) 0.0828(12) Uani 1.00 1 d . . .
C(1) C 0.4565(3) 0.3334(3) 0.7826(2) 0.0383(8) Uani 1.00 1 d . . .
C(2) C 0.3532(3) 0.3730(3) 0.7947(2) 0.0434(9) Uani 1.00 1 d . . .
C(3) C 0.3290(4) 0.4541(4) 0.7319(3) 0.0550(11) Uani 1.00 1 d . . .
C(4) C 0.4066(4) 0.4967(4) 0.6585(3) 0.0616(13) Uani 1.00 1 d . . .
C(5) C 0.5116(4) 0.4587(4) 0.6460(3) 0.0600(12) Uani 1.00 1 d . . .
C(6) C 0.5345(3) 0.3749(4) 0.7069(3) 0.0534(11) Uani 1.00 1 d . . .
C(7) C 0.4866(3) 0.0860(3) 0.7588(2) 0.0393(8) Uani 1.00 1 d . . .
C(8) C 0.3967(3) 0.0416(4) 0.6563(3) 0.0503(10) Uani 1.00 1 d . . .
C(9) C 0.3884(4) -0.0679(4) 0.5780(3) 0.0588(11) Uani 1.00 1 d . . .
C(10) C 0.4677(4) -0.1325(4) 0.6002(3) 0.0650(13) Uani 1.00 1 d . . .
C(11) C 0.5549(5) -0.0925(4) 0.7004(3) 0.0688(14) Uani 1.00 1 d . . .
C(12) C 0.5659(4) 0.0183(4) 0.7816(3) 0.0538(11) Uani 1.00 1 d . . .
C(13) C 0.6448(3) 0.3074(3) 0.9554(2) 0.0427(8) Uani 1.00 1 d . . .
C(14) C 0.7297(3) 0.4300(3) 0.9527(3) 0.0510(10) Uani 1.00 1 d . . .
C(15) C 0.8482(3) 0.4898(4) 1.0301(3) 0.0645(12) Uani 1.00 1 d . . .
C(16) C 0.8819(4) 0.4267(5) 1.1067(3) 0.0709(14) Uani 1.00 1 d . . .
C(17) C 0.7981(4) 0.3065(4) 1.1098(3) 0.0642(13) Uani 1.00 1 d . . .
C(18) C 0.6784(4) 0.2463(4) 1.0351(3) 0.0555(11) Uani 1.00 1 d . . .
C(19) C 0.3712(3) 0.1766(3) 0.9434(2) 0.0395(8) Uani 1.00 1 d . . .
C(20) C 0.3728(3) 0.2665(4) 1.0394(3) 0.0520(10) Uani 1.00 1 d . . .
C(21) C 0.2805(4) 0.2317(4) 1.1033(3) 0.0588(11) Uani 1.00 1 d . . .
C(22) C 0.1870(4) 0.1070(4) 1.0744(3) 0.0560(11) Uani 1.00 1 d . . .
C(23) C 0.1845(3) 0.0170(4) 0.9794(3) 0.0525(10) Uani 1.00 1 d . . .
C(24) C 0.2765(3) 0.0511(3) 0.9135(2) 0.0436(9) Uani 1.00 1 d . . .
C(25) C -0.1008(3) 0.2951(3) 0.5978(3) 0.0444(9) Uani 1.00 1 d . . .
C(26) C -0.0579(3) 0.2272(3) 0.6660(2) 0.0468(9) Uani 1.00 1 d . . .
C(27) C -0.0545(3) 0.3026(3) 0.4990(2) 0.0406(8) Uani 1.00 1 d . . .
C(28) C 0.0294(3) 0.1715(3) 0.6380(3) 0.0467(9) Uani 1.00 1 d . . .
C(29) C 0.0401(3) 0.2539(3) 0.4713(2) 0.0385(8) Uani 1.00 1 d . . .
C(30) C 0.0828(3) 0.1864(3) 0.5415(3) 0.0433(9) Uani 1.00 1 d . . .
H(1) H 0.2828 -0.0090 0.8434 0.053 Uiso 1.00 1 c R . .
H(2) H 0.1182 -0.0780 0.9647 0.064 Uiso 1.00 1 c R . .
H(3) H 0.1275 0.0847 1.1173 0.070 Uiso 1.00 1 c R . .
H(4) H 0.2718 0.2860 1.1768 0.071 Uiso 1.00 1 c R . .
H(5) H 0.4515 0.3530 1.0588 0.061 Uiso 1.00 1 c R . .
H(6) H 0.3048 0.3485 0.8528 0.055 Uiso 1.00 1 c R . .
H(7) H 0.2527 0.4782 0.7262 0.072 Uiso 1.00 1 c R . .
H(8) H 0.3675 0.5553 0.6139 0.079 Uiso 1.00 1 c R . .
H(9) H 0.5834 0.4976 0.5974 0.073 Uiso 1.00 1 c R . .
H(10) H 0.6087 0.3413 0.6971 0.068 Uiso 1.00 1 c R . .
H(11) H 0.3432 0.1047 0.6487 0.059 Uiso 1.00 1 c R . .
H(12) H 0.3304 -0.0967 0.5121 0.064 Uiso 1.00 1 c R . .
H(13) H 0.4639 -0.2099 0.5531 0.076 Uiso 1.00 1 c R . .
H(14) H 0.6219 -0.1354 0.7114 0.089 Uiso 1.00 1 c R . .
H(15) H 0.6399 0.0589 0.8533 0.067 Uiso 1.00 1 c R . .
H(16) H 0.6231 0.1681 1.0380 0.065 Uiso 1.00 1 c R . .
H(17) H 0.8192 0.2589 1.1718 0.077 Uiso 1.00 1 c R . .
H(18) H 0.9710 0.4804 1.1556 0.080 Uiso 1.00 1 c R . .
H(19) H 0.9151 0.5871 1.0418 0.070 Uiso 1.00 1 c R . .
H(20) H 0.7119 0.4767 0.8980 0.060 Uiso 1.00 1 c R . .
H(21) H 0.2018 0.1518 0.4554 0.082 Uiso 1.00 1 c R . .
H(22) H -0.1644 0.4289 0.6276 0.082 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       'Rigaku Diffractometer Controller'
_computing_cell_refinement       'Rigaku Diffractometer Controller'
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl(1) C(26) 1.731(4) yes . .
Cl(2) C(27) 1.730(4) yes . .
Cl(3) C(28) 1.714(4) yes . .
S(1) O(3) 1.426(2) yes . .
S(1) O(4) 1.451(4) yes . .
S(1) O(5) 1.440(3) yes . .
S(1) C(29) 1.794(3) yes . .
P(1) C(1) 1.791(4) yes . .
P(1) C(7) 1.790(3) yes . .
P(1) C(13) 1.798(3) yes . .
P(1) C(19) 1.791(3) yes . .
O(1) C(25) 1.360(5) yes . .
O(2) C(30) 1.339(5) yes . .
C(1) C(2) 1.388(5) yes . .
C(1) C(6) 1.394(5) yes . .
C(2) C(3) 1.383(6) yes . .
C(3) C(4) 1.372(6) yes . .
C(4) C(5) 1.396(7) yes . .
C(5) C(6) 1.388(7) yes . .
C(7) C(8) 1.398(4) yes . .
C(7) C(12) 1.393(6) yes . .
C(8) C(9) 1.380(5) yes . .
C(9) C(10) 1.363(7) yes . .
C(10) C(11) 1.367(6) yes . .
C(11) C(12) 1.399(6) yes . .
C(13) C(14) 1.398(5) yes . .
C(13) C(18) 1.392(6) yes . .
C(14) C(15) 1.396(5) yes . .
C(15) C(16) 1.381(8) yes . .
C(16) C(17) 1.374(6) yes . .
C(17) C(18) 1.391(5) yes . .
C(19) C(20) 1.394(5) yes . .
C(19) C(24) 1.395(4) yes . .
C(20) C(21) 1.373(6) yes . .
C(21) C(22) 1.384(5) yes . .
C(22) C(23) 1.382(5) yes . .
C(23) C(24) 1.387(5) yes . .
C(25) C(26) 1.391(6) yes . .
C(25) C(27) 1.386(5) yes . .
C(26) C(28) 1.374(6) yes . .
C(27) C(29) 1.398(5) yes . .
C(28) C(30) 1.408(5) yes . .
C(29) C(30) 1.403(5) yes . .
O(1) H(22) 0.900 no . .
O(2) H(21) 0.976 no . .
C(2) H(6) 0.977 no . .
C(3) H(7) 0.981 no . .
C(4) H(8) 1.103 no . .
C(5) H(9) 1.085 no . .
C(6) H(10) 1.035 no . .
C(8) H(11) 1.087 no . .
C(9) H(12) 0.900 no . .
C(10) H(13) 0.935 no . .
C(11) H(14) 1.033 no . .
C(12) H(15) 1.039 no . .
C(14) H(20) 0.977 no . .
C(15) H(19) 1.069 no . .
C(16) H(18) 1.011 no . .
C(17) H(17) 1.066 no . .
C(18) H(16) 0.900 no . .
C(20) H(5) 1.029 no . .
C(21) H(4) 1.025 no . .
C(22) H(3) 0.900 no . .
C(23) H(2) 1.041 no . .
C(24) H(1) 1.015 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O(3) S(1) O(4) 112.9(2) yes . . .
O(3) S(1) O(5) 115.4(2) yes . . .
O(3) S(1) C(29) 107.51(17) yes . . .
O(4) S(1) O(5) 110.0(2) yes . . .
O(4) S(1) C(29) 104.99(19) yes . . .
O(5) S(1) C(29) 105.1(2) yes . . .
C(1) P(1) C(7) 107.87(16) yes . . .
C(1) P(1) C(13) 110.00(16) yes . . .
C(1) P(1) C(19) 110.60(18) yes . . .
C(7) P(1) C(13) 111.76(18) yes . . .
C(7) P(1) C(19) 109.93(15) yes . . .
C(13) P(1) C(19) 106.71(16) yes . . .
P(1) C(1) C(2) 121.6(2) yes . . .
P(1) C(1) C(6) 118.5(3) yes . . .
C(2) C(1) C(6) 119.9(3) yes . . .
C(1) C(2) C(3) 119.6(3) yes . . .
C(2) C(3) C(4) 120.7(4) yes . . .
C(3) C(4) C(5) 120.4(4) yes . . .
C(4) C(5) C(6) 119.1(4) yes . . .
C(1) C(6) C(5) 120.2(4) yes . . .
P(1) C(7) C(8) 118.0(3) yes . . .
P(1) C(7) C(12) 122.2(2) yes . . .
C(8) C(7) C(12) 119.7(3) yes . . .
C(7) C(8) C(9) 119.7(4) yes . . .
C(8) C(9) C(10) 120.2(3) yes . . .
C(9) C(10) C(11) 121.3(4) yes . . .
C(10) C(11) C(12) 120.0(5) yes . . .
C(7) C(12) C(11) 119.1(3) yes . . .
P(1) C(13) C(14) 121.8(3) yes . . .
P(1) C(13) C(18) 118.3(2) yes . . .
C(14) C(13) C(18) 120.0(3) yes . . .
C(13) C(14) C(15) 119.4(4) yes . . .
C(14) C(15) C(16) 120.0(4) yes . . .
C(15) C(16) C(17) 120.5(3) yes . . .
C(16) C(17) C(18) 120.4(4) yes . . .
C(13) C(18) C(17) 119.6(3) yes . . .
P(1) C(19) C(20) 119.1(2) yes . . .
P(1) C(19) C(24) 121.1(2) yes . . .
C(20) C(19) C(24) 119.7(3) yes . . .
C(19) C(20) C(21) 119.9(3) yes . . .
C(20) C(21) C(22) 120.5(3) yes . . .
C(21) C(22) C(23) 120.1(4) yes . . .
C(22) C(23) C(24) 120.1(3) yes . . .
C(19) C(24) C(23) 119.7(3) yes . . .
O(1) C(25) C(26) 118.8(3) yes . . .
O(1) C(25) C(27) 123.3(3) yes . . .
C(26) C(25) C(27) 117.8(3) yes . . .
Cl(1) C(26) C(25) 118.1(3) yes . . .
Cl(1) C(26) C(28) 120.5(3) yes . . .
C(25) C(26) C(28) 121.3(3) yes . . .
Cl(2) C(27) C(25) 116.9(3) yes . . .
Cl(2) C(27) C(29) 120.8(2) yes . . .
C(25) C(27) C(29) 122.3(3) yes . . .
Cl(3) C(28) C(26) 120.9(3) yes . . .
Cl(3) C(28) C(30) 118.3(3) yes . . .
C(26) C(28) C(30) 120.8(3) yes . . .
S(1) C(29) C(27) 121.1(2) yes . . .
S(1) C(29) C(30) 120.0(3) yes . . .
C(27) C(29) C(30) 118.9(3) yes . . .
O(2) C(30) C(28) 116.6(3) yes . . .
O(2) C(30) C(29) 124.7(3) yes . . .
C(28) C(30) C(29) 118.6(3) yes . . .
C(25) O(1) H(22) 110.4 no . . .
C(30) O(2) H(21) 108.8 no . . .
C(1) C(2) H(6) 118.0 no . . .
C(3) C(2) H(6) 122.1 no . . .
C(2) C(3) H(7) 126.2 no . . .
C(4) C(3) H(7) 112.7 no . . .
C(3) C(4) H(8) 109.0 no . . .
C(5) C(4) H(8) 130.6 no . . .
C(4) C(5) H(9) 124.2 no . . .
C(6) C(5) H(9) 116.4 no . . .
C(1) C(6) H(10) 118.5 no . . .
C(5) C(6) H(10) 121.3 no . . .
C(7) C(8) H(11) 112.0 no . . .
C(9) C(8) H(11) 128.2 no . . .
C(8) C(9) H(12) 119.8 no . . .
C(10) C(9) H(12) 120.0 no . . .
C(9) C(10) H(13) 124.7 no . . .
C(11) C(10) H(13) 113.8 no . . .
C(10) C(11) H(14) 119.9 no . . .
C(12) C(11) H(14) 119.6 no . . .
C(7) C(12) H(15) 118.6 no . . .
C(11) C(12) H(15) 121.8 no . . .
C(13) C(14) H(20) 123.5 no . . .
C(15) C(14) H(20) 117.1 no . . .
C(14) C(15) H(19) 125.6 no . . .
C(16) C(15) H(19) 114.1 no . . .
C(15) C(16) H(18) 111.3 no . . .
C(17) C(16) H(18) 128.2 no . . .
C(16) C(17) H(17) 121.9 no . . .
C(18) C(17) H(17) 117.7 no . . .
C(13) C(18) H(16) 120.1 no . . .
C(17) C(18) H(16) 120.3 no . . .
C(19) C(20) H(5) 113.8 no . . .
C(21) C(20) H(5) 126.0 no . . .
C(20) C(21) H(4) 128.4 no . . .
C(22) C(21) H(4) 111.0 no . . .
C(21) C(22) H(3) 119.9 no . . .
C(23) C(22) H(3) 120.1 no . . .
C(22) C(23) H(2) 117.7 no . . .
C(24) C(23) H(2) 122.0 no . . .
C(19) C(24) H(1) 115.0 no . . .
C(23) C(24) H(1) 125.3 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O(3) S(1) C(29) C(27) -61.7(3) ? . . . .
O(3) S(1) C(29) C(30) 120.7(2) ? . . . .
O(4) S(1) C(29) C(27) 177.8(2) ? . . . .
O(4) S(1) C(29) C(30) 0.2(2) ? . . . .
O(5) S(1) C(29) C(27) 61.7(2) ? . . . .
O(5) S(1) C(29) C(30) -115.9(2) ? . . . .
C(1) P(1) C(7) C(8) -35.6(3) ? . . . .
C(1) P(1) C(7) C(12) 147.3(3) ? . . . .
C(7) P(1) C(1) C(2) 122.5(2) ? . . . .
C(7) P(1) C(1) C(6) -55.7(2) ? . . . .
C(1) P(1) C(13) C(14) -9.2(4) ? . . . .
C(1) P(1) C(13) C(18) 169.9(3) ? . . . .
C(13) P(1) C(1) C(2) -115.4(2) ? . . . .
C(13) P(1) C(1) C(6) 66.4(2) ? . . . .
C(1) P(1) C(19) C(20) -72.1(3) ? . . . .
C(1) P(1) C(19) C(24) 107.1(3) ? . . . .
C(19) P(1) C(1) C(2) 2.2(2) ? . . . .
C(19) P(1) C(1) C(6) -175.9(2) ? . . . .
C(7) P(1) C(13) C(14) 110.6(3) ? . . . .
C(7) P(1) C(13) C(18) -70.3(3) ? . . . .
C(13) P(1) C(7) C(8) -156.6(2) ? . . . .
C(13) P(1) C(7) C(12) 26.2(3) ? . . . .
C(7) P(1) C(19) C(20) 168.9(3) ? . . . .
C(7) P(1) C(19) C(24) -11.9(4) ? . . . .
C(19) P(1) C(7) C(8) 85.1(3) ? . . . .
C(19) P(1) C(7) C(12) -92.1(3) ? . . . .
C(13) P(1) C(19) C(20) 47.6(4) ? . . . .
C(13) P(1) C(19) C(24) -133.3(3) ? . . . .
C(19) P(1) C(13) C(14) -129.2(3) ? . . . .
C(19) P(1) C(13) C(18) 49.9(3) ? . . . .
P(1) C(1) C(2) C(3) -178.5(2) ? . . . .
P(1) C(1) C(6) C(5) -179.9(2) ? . . . .
C(2) C(1) C(6) C(5) 1.9(4) ? . . . .
C(6) C(1) C(2) C(3) -0.4(4) ? . . . .
C(1) C(2) C(3) C(4) -0.6(4) ? . . . .
C(2) C(3) C(4) C(5) 0.0(4) ? . . . .
C(3) C(4) C(5) C(6) 1.4(5) ? . . . .
C(4) C(5) C(6) C(1) -2.4(5) ? . . . .
P(1) C(7) C(8) C(9) -178.1(3) ? . . . .
P(1) C(7) C(12) C(11) 177.9(3) ? . . . .
C(8) C(7) C(12) C(11) 0.8(5) ? . . . .
C(12) C(7) C(8) C(9) -0.8(5) ? . . . .
C(7) C(8) C(9) C(10) -0.2(5) ? . . . .
C(8) C(9) C(10) C(11) 1.3(7) ? . . . .
C(9) C(10) C(11) C(12) -1.3(7) ? . . . .
C(10) C(11) C(12) C(7) 0.3(6) ? . . . .
P(1) C(13) C(14) C(15) 179.4(3) ? . . . .
P(1) C(13) C(18) C(17) 179.2(3) ? . . . .
C(14) C(13) C(18) C(17) -1.7(6) ? . . . .
C(18) C(13) C(14) C(15) 0.3(6) ? . . . .
C(13) C(14) C(15) C(16) 1.5(7) ? . . . .
C(14) C(15) C(16) C(17) -1.8(7) ? . . . .
C(15) C(16) C(17) C(18) 0.4(8) ? . . . .
C(16) C(17) C(18) C(13) 1.3(7) ? . . . .
P(1) C(19) C(20) C(21) 178.4(3) ? . . . .
P(1) C(19) C(24) C(23) -178.9(3) ? . . . .
C(20) C(19) C(24) C(23) 0.3(6) ? . . . .
C(24) C(19) C(20) C(21) -0.8(6) ? . . . .
C(19) C(20) C(21) C(22) 1.2(7) ? . . . .
C(20) C(21) C(22) C(23) -1.2(7) ? . . . .
C(21) C(22) C(23) C(24) 0.7(7) ? . . . .
C(22) C(23) C(24) C(19) -0.3(6) ? . . . .
O(1) C(25) C(26) Cl(1) -1.9(3) ? . . . .
O(1) C(25) C(26) C(28) 177.8(2) ? . . . .
O(1) C(25) C(27) Cl(2) -2.5(3) ? . . . .
O(1) C(25) C(27) C(29) 178.5(2) ? . . . .
C(26) C(25) C(27) Cl(2) 173.8(2) ? . . . .
C(26) C(25) C(27) C(29) -5.2(4) ? . . . .
C(27) C(25) C(26) Cl(1) -178.4(2) ? . . . .
C(27) C(25) C(26) C(28) 1.3(4) ? . . . .
Cl(1) C(26) C(28) Cl(3) 2.8(3) ? . . . .
Cl(1) C(26) C(28) C(30) -177.5(2) ? . . . .
C(25) C(26) C(28) Cl(3) -176.9(2) ? . . . .
C(25) C(26) C(28) C(30) 2.8(4) ? . . . .
Cl(2) C(27) C(29) S(1) 8.3(3) ? . . . .
Cl(2) C(27) C(29) C(30) -174.1(2) ? . . . .
C(25) C(27) C(29) S(1) -172.7(2) ? . . . .
C(25) C(27) C(29) C(30) 4.9(4) ? . . . .
Cl(3) C(28) C(30) O(2) -3.3(3) ? . . . .
Cl(3) C(28) C(30) C(29) 176.6(2) ? . . . .
C(26) C(28) C(30) O(2) 177.0(2) ? . . . .
C(26) C(28) C(30) C(29) -3.1(4) ? . . . .
S(1) C(29) C(30) O(2) -3.1(3) ? . . . .
S(1) C(29) C(30) C(28) 177.0(2) ? . . . .
C(27) C(29) C(30) O(2) 179.3(2) ? . . . .
C(27) C(29) C(30) C(28) -0.6(4) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(1) C(12) 3.453(4) ? . 1_455
Cl(2) Cl(2) 3.3595(11) ? . 2_566
Cl(2) O(5) 3.433(4) ? . 2_566
Cl(2) C(17) 3.550(4) ? . 1_454
Cl(2) C(27) 3.389(3) ? . 2_566
Cl(3) O(2) 3.616(2) ? . 2_556
Cl(3) O(3) 3.342(4) ? . 2_556
Cl(3) O(4) 3.647(2) ? . 2_556
Cl(3) C(2) 3.530(3) ? . .
Cl(3) C(23) 3.588(4) ? . .
Cl(3) C(24) 3.233(4) ? . .
O(1) O(5) 2.606(4) ? . 2_566
O(1) C(6) 3.443(5) ? . 1_455
O(1) C(9) 3.448(4) ? . 2_556
O(1) C(10) 3.661(4) ? . 2_556
O(2) Cl(3) 3.616(2) ? . 2_556
O(2) C(2) 3.692(3) ? . .
O(2) C(3) 3.699(4) ? . .
O(2) C(8) 3.402(5) ? . .
O(2) C(28) 3.444(3) ? . 2_556
O(2) C(30) 3.624(4) ? . 2_556
O(3) Cl(3) 3.342(4) ? . 2_556
O(3) C(17) 3.285(6) ? . 1_454
O(3) C(22) 3.495(6) ? . 1_554
O(3) C(23) 3.416(4) ? . 2_556
O(3) C(24) 3.628(3) ? . 2_556
O(4) Cl(3) 3.647(2) ? . 2_556
O(4) C(11) 3.519(7) ? . 2_656
O(4) C(21) 3.290(5) ? . 1_554
O(4) C(22) 3.372(4) ? . 1_554
O(5) Cl(2) 3.433(4) ? . 2_566
O(5) O(1) 2.606(4) ? . 2_566
O(5) C(5) 3.366(5) ? . 2_666
O(5) C(6) 3.676(5) ? . 2_666
O(5) C(25) 3.547(5) ? . 2_566
C(2) Cl(3) 3.530(3) ? . .
C(2) O(2) 3.692(3) ? . .
C(2) C(28) 3.602(4) ? . .
C(3) O(2) 3.699(4) ? . .
C(3) C(16) 3.689(7) ? . 2_667
C(3) C(28) 3.615(4) ? . .
C(3) C(30) 3.492(4) ? . .
C(5) O(5) 3.366(5) ? . 2_666
C(6) O(1) 3.443(5) ? . 1_655
C(6) O(5) 3.676(5) ? . 2_666
C(8) O(2) 3.402(5) ? . .
C(9) O(1) 3.448(4) ? . 2_556
C(9) C(9) 3.466(6) ? . 2_656
C(9) C(10) 3.590(6) ? . 2_656
C(9) C(25) 3.480(4) ? . 2_556
C(9) C(27) 3.643(4) ? . 2_556
C(10) O(1) 3.661(4) ? . 2_556
C(10) C(9) 3.590(6) ? . 2_656
C(11) O(4) 3.519(7) ? . 2_656
C(12) Cl(1) 3.453(4) ? . 1_655
C(15) C(15) 3.506(6) ? . 2_767
C(15) C(16) 3.574(6) ? . 2_767
C(16) C(3) 3.689(7) ? . 2_667
C(16) C(15) 3.574(6) ? . 2_767
C(17) Cl(2) 3.550(4) ? . 1_656
C(17) O(3) 3.285(6) ? . 1_656
C(17) C(23) 3.686(7) ? . 2_657
C(21) O(4) 3.290(5) ? . 1_556
C(22) O(3) 3.495(6) ? . 1_556
C(22) O(4) 3.372(4) ? . 1_556
C(23) Cl(3) 3.588(4) ? . .
C(23) O(3) 3.416(4) ? . 2_556
C(23) C(17) 3.686(7) ? . 2_657
C(24) Cl(3) 3.233(4) ? . .
C(24) O(3) 3.628(3) ? . 2_556
C(25) O(5) 3.547(5) ? . 2_566
C(25) C(9) 3.480(4) ? . 2_556
C(27) Cl(2) 3.389(3) ? . 2_566
C(27) C(9) 3.643(4) ? . 2_556
C(28) O(2) 3.444(3) ? . 2_556
C(28) C(2) 3.602(4) ? . .
C(28) C(3) 3.615(4) ? . .
C(30) O(2) 3.624(4) ? . 2_556
C(30) C(3) 3.492(4) ? . .
Cl(1) H(2) 3.677 ? . 2_557
Cl(1) H(15) 2.983 ? . 1_455
Cl(1) H(18) 3.169 ? . 2_667
Cl(1) H(19) 2.851 ? . 2_667
Cl(2) H(7) 3.153 ? . 2_566
Cl(2) H(8) 3.120 ? . 2_566
Cl(2) H(12) 3.603 ? . 2_556
Cl(2) H(17) 2.846 ? . 1_454
Cl(2) H(22) 3.358 ? . 2_566
Cl(3) H(1) 3.185 ? . .
Cl(3) H(3) 3.529 ? . 2_557
Cl(3) H(6) 3.180 ? . .
Cl(3) H(11) 3.158 ? . .
Cl(3) H(21) 3.433 ? . 2_556
S(1) H(3) 3.345 ? . 1_554
S(1) H(4) 2.962 ? . 1_554
S(1) H(9) 3.367 ? . 2_666
S(1) H(17) 3.615 ? . 1_454
S(1) H(22) 3.070 ? . 2_566
O(1) H(9) 3.543 ? . 1_455
O(1) H(10) 2.490 ? . 1_455
O(1) H(12) 2.778 ? . 2_556
O(1) H(13) 3.234 ? . 2_556
O(1) H(18) 3.177 ? . 2_667
O(2) H(11) 2.467 ? . .
O(2) H(12) 3.615 ? . .
O(3) H(1) 3.235 ? . 2_556
O(3) H(2) 2.767 ? . 2_556
O(3) H(3) 2.809 ? . 1_554
O(3) H(4) 3.085 ? . 1_554
O(3) H(17) 2.438 ? . 1_454
O(3) H(18) 3.500 ? . 1_454
O(3) H(22) 3.625 ? . 2_566
O(4) H(3) 2.877 ? . 1_554
O(4) H(4) 2.528 ? . 1_554
O(4) H(9) 3.121 ? . 2_666
O(4) H(14) 2.567 ? . 2_656
O(5) H(4) 3.124 ? . 1_554
O(5) H(8) 3.180 ? . .
O(5) H(9) 2.497 ? . 2_666
O(5) H(10) 3.301 ? . 2_666
O(5) H(18) 3.633 ? . 1_454
O(5) H(22) 1.747 ? . 2_566
C(1) H(5) 3.427 ? . 2_667
C(2) H(5) 3.138 ? . 2_667
C(3) H(5) 3.167 ? . 2_667
C(4) H(4) 3.651 ? . 2_667
C(4) H(5) 3.468 ? . 2_667
C(4) H(9) 3.182 ? . 2_666
C(4) H(13) 3.683 ? . 1_565
C(5) H(4) 3.230 ? . 2_667
C(5) H(8) 3.622 ? . 2_666
C(5) H(9) 3.247 ? . 2_666
C(5) H(13) 3.462 ? . 2_656
C(6) H(4) 3.588 ? . 2_667
C(6) H(13) 3.381 ? . 2_656
C(6) H(22) 3.510 ? . 1_655
C(8) H(13) 3.689 ? . 2_656
C(9) H(12) 3.502 ? . 2_656
C(10) H(8) 3.367 ? . 1_545
C(10) H(12) 3.452 ? . 2_656
C(11) H(8) 3.673 ? . 1_545
C(11) H(21) 3.683 ? . 2_656
C(14) H(5) 3.692 ? . 2_667
C(14) H(6) 3.270 ? . 2_667
C(14) H(18) 3.650 ? . 2_767
C(15) H(6) 3.171 ? . 2_667
C(15) H(7) 3.332 ? . 2_667
C(15) H(18) 3.226 ? . 2_767
C(15) H(19) 3.225 ? . 2_767
C(16) H(7) 2.942 ? . 2_667
C(16) H(19) 3.110 ? . 2_767
C(17) H(1) 3.360 ? . 2_657
C(17) H(2) 3.054 ? . 2_657
C(17) H(7) 3.103 ? . 2_667
C(18) H(1) 3.443 ? . 2_657
C(18) H(2) 3.430 ? . 2_657
C(18) H(7) 3.627 ? . 2_667
C(20) H(14) 3.666 ? . 2_657
C(20) H(20) 3.332 ? . 2_667
C(21) H(14) 2.963 ? . 2_657
C(21) H(20) 3.274 ? . 2_667
C(22) H(2) 3.282 ? . 2_557
C(22) H(3) 3.663 ? . 2_557
C(22) H(14) 3.077 ? . 2_657
C(22) H(15) 3.284 ? . 2_657
C(23) H(3) 3.262 ? . 2_557
C(23) H(15) 3.117 ? . 2_657
C(23) H(16) 3.475 ? . 2_657
C(23) H(17) 3.289 ? . 2_657
C(24) H(15) 3.497 ? . 2_657
C(24) H(16) 3.176 ? . 2_657
C(24) H(17) 3.202 ? . 2_657
C(25) H(12) 2.737 ? . 2_556
C(25) H(18) 3.342 ? . 2_667
C(26) H(7) 3.534 ? . .
C(26) H(12) 3.212 ? . 2_556
C(26) H(18) 3.338 ? . 2_667
C(26) H(19) 3.641 ? . 2_667
C(27) H(12) 3.136 ? . 2_556
C(28) H(6) 3.496 ? . .
C(28) H(7) 3.375 ? . .
C(28) H(21) 3.542 ? . 2_556
C(29) H(7) 3.590 ? . .
C(30) H(7) 3.375 ? . .
C(30) H(11) 3.532 ? . .
H(1) Cl(3) 3.185 ? . .
H(1) O(3) 3.235 ? . 2_556
H(1) C(17) 3.360 ? . 2_657
H(1) C(18) 3.443 ? . 2_657
H(1) H(16) 2.905 ? . 2_657
H(1) H(17) 2.619 ? . 2_657
H(2) Cl(1) 3.677 ? . 2_557
H(2) O(3) 2.767 ? . 2_556
H(2) C(17) 3.054 ? . 2_657
H(2) C(18) 3.430 ? . 2_657
H(2) C(22) 3.282 ? . 2_557
H(2) H(3) 2.781 ? . 2_557
H(2) H(15) 3.216 ? . 2_657
H(2) H(16) 3.383 ? . 2_657
H(2) H(17) 2.724 ? . 2_657
H(3) Cl(3) 3.529 ? . 2_557
H(3) S(1) 3.345 ? . 1_556
H(3) O(3) 2.809 ? . 1_556
H(3) O(4) 2.877 ? . 1_556
H(3) C(22) 3.663 ? . 2_557
H(3) C(23) 3.262 ? . 2_557
H(3) H(2) 2.781 ? . 2_557
H(3) H(3) 3.501 ? . 2_557
H(3) H(14) 3.103 ? . 2_657
H(3) H(15) 3.526 ? . 2_657
H(4) S(1) 2.962 ? . 1_556
H(4) O(3) 3.085 ? . 1_556
H(4) O(4) 2.528 ? . 1_556
H(4) O(5) 3.124 ? . 1_556
H(4) C(4) 3.651 ? . 2_667
H(4) C(5) 3.230 ? . 2_667
H(4) C(6) 3.588 ? . 2_667
H(4) H(9) 3.142 ? . 2_667
H(4) H(14) 2.850 ? . 2_657
H(4) H(20) 2.961 ? . 2_667
H(5) C(1) 3.427 ? . 2_667
H(5) C(2) 3.138 ? . 2_667
H(5) C(3) 3.167 ? . 2_667
H(5) C(4) 3.468 ? . 2_667
H(5) C(14) 3.692 ? . 2_667
H(5) H(6) 3.400 ? . 2_667
H(5) H(7) 3.630 ? . 2_667
H(5) H(20) 3.094 ? . 2_667
H(6) Cl(3) 3.180 ? . .
H(6) C(14) 3.270 ? . 2_667
H(6) C(15) 3.171 ? . 2_667
H(6) C(28) 3.496 ? . .
H(6) H(5) 3.400 ? . 2_667
H(6) H(19) 3.146 ? . 2_667
H(6) H(20) 3.373 ? . 2_667
H(7) Cl(2) 3.153 ? . 2_566
H(7) C(15) 3.332 ? . 2_667
H(7) C(16) 2.942 ? . 2_667
H(7) C(17) 3.103 ? . 2_667
H(7) C(18) 3.627 ? . 2_667
H(7) C(26) 3.534 ? . .
H(7) C(28) 3.375 ? . .
H(7) C(29) 3.590 ? . .
H(7) C(30) 3.375 ? . .
H(7) H(5) 3.630 ? . 2_667
H(7) H(17) 3.388 ? . 2_667
H(7) H(18) 3.166 ? . 2_667
H(7) H(19) 3.665 ? . 2_667
H(8) Cl(2) 3.120 ? . 2_566
H(8) O(5) 3.180 ? . .
H(8) C(5) 3.622 ? . 2_666
H(8) C(10) 3.367 ? . 1_565
H(8) C(11) 3.673 ? . 1_565
H(8) H(9) 2.721 ? . 2_666
H(8) H(13) 2.794 ? . 1_565
H(8) H(14) 3.536 ? . 1_565
H(8) H(22) 3.591 ? . 2_566
H(9) S(1) 3.367 ? . 2_666
H(9) O(1) 3.543 ? . 1_655
H(9) O(4) 3.121 ? . 2_666
H(9) O(5) 2.497 ? . 2_666
H(9) C(4) 3.182 ? . 2_666
H(9) C(5) 3.247 ? . 2_666
H(9) H(4) 3.142 ? . 2_667
H(9) H(8) 2.721 ? . 2_666
H(9) H(9) 2.879 ? . 2_666
H(9) H(13) 3.243 ? . 2_656
H(9) H(22) 3.172 ? . 1_655
H(10) O(1) 2.490 ? . 1_655
H(10) O(5) 3.301 ? . 2_666
H(10) H(12) 3.697 ? . 2_656
H(10) H(13) 3.023 ? . 2_656
H(10) H(22) 2.704 ? . 1_655
H(11) Cl(3) 3.158 ? . .
H(11) O(2) 2.467 ? . .
H(11) C(30) 3.532 ? . .
H(11) H(13) 3.603 ? . 2_656
H(11) H(21) 2.936 ? . .
H(12) Cl(2) 3.603 ? . 2_556
H(12) O(1) 2.778 ? . 2_556
H(12) O(2) 3.615 ? . .
H(12) C(9) 3.502 ? . 2_656
H(12) C(10) 3.452 ? . 2_656
H(12) C(25) 2.737 ? . 2_556
H(12) C(26) 3.212 ? . 2_556
H(12) C(27) 3.136 ? . 2_556
H(12) H(10) 3.697 ? . 2_656
H(12) H(22) 3.528 ? . 2_556
H(13) O(1) 3.234 ? . 2_556
H(13) C(4) 3.683 ? . 1_545
H(13) C(5) 3.462 ? . 2_656
H(13) C(6) 3.381 ? . 2_656
H(13) C(8) 3.689 ? . 2_656
H(13) H(8) 2.794 ? . 1_545
H(13) H(9) 3.243 ? . 2_656
H(13) H(10) 3.023 ? . 2_656
H(13) H(11) 3.603 ? . 2_656
H(13) H(21) 3.589 ? . 2_656
H(13) H(22) 3.559 ? . 2_556
H(14) O(4) 2.567 ? . 2_656
H(14) C(20) 3.666 ? . 2_657
H(14) C(21) 2.963 ? . 2_657
H(14) C(22) 3.077 ? . 2_657
H(14) H(3) 3.103 ? . 2_657
H(14) H(4) 2.850 ? . 2_657
H(14) H(8) 3.536 ? . 1_545
H(14) H(21) 3.040 ? . 2_656
H(15) Cl(1) 2.983 ? . 1_655
H(15) C(22) 3.284 ? . 2_657
H(15) C(23) 3.117 ? . 2_657
H(15) C(24) 3.497 ? . 2_657
H(15) H(2) 3.216 ? . 2_657
H(15) H(3) 3.526 ? . 2_657
H(16) C(23) 3.475 ? . 2_657
H(16) C(24) 3.176 ? . 2_657
H(16) H(1) 2.905 ? . 2_657
H(16) H(2) 3.383 ? . 2_657
H(17) Cl(2) 2.846 ? . 1_656
H(17) S(1) 3.615 ? . 1_656
H(17) O(3) 2.438 ? . 1_656
H(17) C(23) 3.289 ? . 2_657
H(17) C(24) 3.202 ? . 2_657
H(17) H(1) 2.619 ? . 2_657
H(17) H(2) 2.724 ? . 2_657
H(17) H(7) 3.388 ? . 2_667
H(18) Cl(1) 3.169 ? . 2_667
H(18) O(1) 3.177 ? . 2_667
H(18) O(3) 3.500 ? . 1_656
H(18) O(5) 3.633 ? . 1_656
H(18) C(14) 3.650 ? . 2_767
H(18) C(15) 3.226 ? . 2_767
H(18) C(25) 3.342 ? . 2_667
H(18) C(26) 3.338 ? . 2_667
H(18) H(7) 3.166 ? . 2_667
H(18) H(19) 2.969 ? . 2_767
H(18) H(20) 3.575 ? . 2_767
H(18) H(22) 2.979 ? . 2_667
H(19) Cl(1) 2.851 ? . 2_667
H(19) C(15) 3.225 ? . 2_767
H(19) C(16) 3.110 ? . 2_767
H(19) C(26) 3.641 ? . 2_667
H(19) H(6) 3.146 ? . 2_667
H(19) H(7) 3.665 ? . 2_667
H(19) H(18) 2.969 ? . 2_767
H(19) H(19) 3.285 ? . 2_767
H(20) C(20) 3.332 ? . 2_667
H(20) C(21) 3.274 ? . 2_667
H(20) H(4) 2.961 ? . 2_667
H(20) H(5) 3.094 ? . 2_667
H(20) H(6) 3.373 ? . 2_667
H(20) H(18) 3.575 ? . 2_767
H(21) Cl(3) 3.433 ? . 2_556
H(21) C(11) 3.683 ? . 2_656
H(21) C(28) 3.542 ? . 2_556
H(21) H(11) 2.936 ? . .
H(21) H(13) 3.589 ? . 2_656
H(21) H(14) 3.040 ? . 2_656
H(22) Cl(2) 3.358 ? . 2_566
H(22) S(1) 3.070 ? . 2_566
H(22) O(3) 3.625 ? . 2_566
H(22) O(5) 1.747 ? . 2_566
H(22) C(6) 3.510 ? . 1_455
H(22) H(8) 3.591 ? . 2_566
H(22) H(9) 3.172 ? . 1_455
H(22) H(10) 2.704 ? . 1_455
H(22) H(12) 3.528 ? . 2_556
H(22) H(13) 3.559 ? . 2_556
H(22) H(18) 2.979 ? . 2_667

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================

# Attachment 'TTFcas.cif'

data__Template2_texray.inf
_database_code_depnum_ccdc_archive 'CCDC 731821'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C12 H4 Cl3 O5 S5 '
_chemical_formula_moiety         'C6 Cl3 O5 S, C6 H4 S4 '
_chemical_formula_weight         494.82
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_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_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   8.164(2)
_cell_length_b                   9.5175(13)
_cell_length_c                   11.0589(13)
_cell_angle_alpha                79.876(4)
_cell_angle_beta                 80.3547(9)
_cell_angle_gamma                88.6647(12)
_cell_volume                     833.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    295.1

#------------------------------------------------------------------------------

_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             494.00
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction,
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.5593
_exptl_absorpt_correction_T_max  1.2357

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device_type  'Quantum CCD1 on Rigaku AFC-7R'
_diffrn_measurement_method       PHIOMEGA
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7369
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_theta_max         27.53
_diffrn_measured_fraction_theta_max 0.920
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.920
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using reflections with F² > 2.5 sigma(F²).
The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are
based on F, with F set to zero for negative F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3551
_reflns_number_gt                2383
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.0542
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2383
_refine_ls_number_parameters     230
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
19.9439 -17.7462 9.5810
;
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl(1) Cl 0.4695(2) 0.48783(18) 0.80225(15) 0.0505(4) Uani 1.00 1 d . . .
Cl(2) Cl 0.82283(18) 0.09165(19) 1.04422(15) 0.0464(4) Uani 1.00 1 d . . .
Cl(3) Cl 0.13311(19) 0.35078(18) 0.96966(16) 0.0464(4) Uani 1.00 1 d . . .
S(1) S 0.03897(18) 0.60478(16) 0.71253(13) 0.0335(3) Uani 1.00 1 d . . .
S(2) S 0.31232(17) 0.62116(16) 0.50541(14) 0.0357(3) Uani 1.00 1 d . . .
S(3) S -0.03666(18) 0.28146(16) 0.68737(13) 0.0339(3) Uani 1.00 1 d . . .
S(4) S 0.24032(17) 0.29269(16) 0.48404(14) 0.0340(3) Uani 1.00 1 d . . .
S(5) S 0.47799(18) -0.03925(16) 1.24952(13) 0.0342(3) Uani 1.00 1 d . . .
O(1) O 0.7547(4) 0.3711(4) 0.9161(4) 0.0415(11) Uani 1.00 1 d . . .
O(2) O 0.2051(4) 0.1589(4) 1.1864(4) 0.0468(12) Uani 1.00 1 d . . .
O(3) O 0.4249(6) 0.0223(5) 1.3591(3) 0.0610(15) Uani 1.00 1 d . . .
O(4) O 0.3536(5) -0.1280(4) 1.2219(4) 0.0437(12) Uani 1.00 1 d . . .
O(5) O 0.6382(5) -0.1044(5) 1.2422(5) 0.0728(17) Uani 1.00 1 d . . .
C(1) C 0.1608(7) 0.7576(6) 0.6759(5) 0.0374(16) Uani 1.00 1 d . . .
C(2) C 0.2857(7) 0.7642(5) 0.5822(5) 0.0353(15) Uani 1.00 1 d . . .
C(3) C 0.1552(6) 0.5204(5) 0.6018(4) 0.0286(13) Uani 1.00 1 d . . .
C(4) C 0.1229(6) 0.3794(5) 0.5923(4) 0.0286(13) Uani 1.00 1 d . . .
C(5) C 0.0068(7) 0.1298(5) 0.6265(5) 0.0355(15) Uani 1.00 1 d . . .
C(6) C 0.1353(7) 0.1336(6) 0.5345(6) 0.0391(17) Uani 1.00 1 d . . .
C(7) C 0.6295(6) 0.3037(5) 0.9575(4) 0.0292(13) Uani 1.00 1 d . . .
C(8) C 0.4648(7) 0.3518(5) 0.9278(4) 0.0304(14) Uani 1.00 1 d . . .
C(9) C 0.6303(6) 0.1656(6) 1.0478(5) 0.0300(14) Uani 1.00 1 d . . .
C(10) C 0.3248(6) 0.2983(5) 0.9969(5) 0.0304(14) Uani 1.00 1 d . . .
C(11) C 0.4909(6) 0.1125(5) 1.1244(4) 0.0249(12) Uani 1.00 1 d . . .
C(12) C 0.3302(6) 0.1873(5) 1.1098(4) 0.0288(13) Uani 1.00 1 d . . .
H(1) H 0.1337 0.8215 0.7338 0.042 Uiso 1.00 1 c R . .
H(2) H 0.3559 0.8383 0.5541 0.033 Uiso 1.00 1 c R . .
H(3) H -0.0590 0.0507 0.6677 0.031 Uiso 1.00 1 c R . .
H(4) H 0.1683 0.0514 0.4990 0.028 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       'Rigaku Diffractometer Controller'
_computing_cell_refinement       'Rigaku Diffractometer Controller'
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl(1) C(8) 1.720(5) yes . .
Cl(2) C(9) 1.704(5) yes . .
Cl(3) C(10) 1.690(5) yes . .
S(1) C(1) 1.730(6) yes . .
S(1) C(3) 1.722(5) yes . .
S(2) C(2) 1.718(6) yes . .
S(2) C(3) 1.715(4) yes . .
S(3) C(4) 1.710(4) yes . .
S(3) C(5) 1.703(6) yes . .
S(4) C(4) 1.720(5) yes . .
S(4) C(6) 1.716(6) yes . .
S(5) O(3) 1.436(4) yes . .
S(5) O(4) 1.439(4) yes . .
S(5) O(5) 1.430(5) yes . .
S(5) C(11) 1.808(4) yes . .
O(1) C(7) 1.198(6) yes . .
O(2) C(12) 1.215(6) yes . .
C(1) C(2) 1.321(7) yes . .
C(3) C(4) 1.399(8) yes . .
C(5) C(6) 1.329(8) yes . .
C(7) C(8) 1.480(7) yes . .
C(7) C(9) 1.505(7) yes . .
C(8) C(10) 1.322(7) yes . .
C(9) C(11) 1.350(6) yes . .
C(10) C(12) 1.493(7) yes . .
C(11) C(12) 1.496(7) yes . .
C(6) H(4) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(1) S(1) C(3) 94.6(2) yes . . .
C(2) S(2) C(3) 95.2(2) yes . . .
C(4) S(3) C(5) 95.2(2) yes . . .
C(4) S(4) C(6) 94.7(2) yes . . .
O(3) S(5) O(4) 113.6(2) yes . . .
O(3) S(5) O(5) 115.2(3) yes . . .
O(3) S(5) C(11) 103.4(2) yes . . .
O(4) S(5) O(5) 112.8(3) yes . . .
O(4) S(5) C(11) 102.9(2) yes . . .
O(5) S(5) C(11) 107.5(2) yes . . .
S(1) C(1) C(2) 117.4(4) yes . . .
S(2) C(2) C(1) 117.3(4) yes . . .
S(1) C(3) S(2) 115.3(3) yes . . .
S(1) C(3) C(4) 121.9(3) yes . . .
S(2) C(3) C(4) 122.8(3) yes . . .
S(3) C(4) S(4) 115.3(3) yes . . .
S(3) C(4) C(3) 122.2(4) yes . . .
S(4) C(4) C(3) 122.4(3) yes . . .
S(3) C(5) C(6) 117.5(4) yes . . .
S(4) C(6) C(5) 117.2(4) yes . . .
O(1) C(7) C(8) 123.0(4) yes . . .
O(1) C(7) C(9) 121.3(4) yes . . .
C(8) C(7) C(9) 115.7(4) yes . . .
Cl(1) C(8) C(7) 115.1(3) yes . . .
Cl(1) C(8) C(10) 122.7(4) yes . . .
C(7) C(8) C(10) 122.0(4) yes . . .
Cl(2) C(9) C(7) 112.9(3) yes . . .
Cl(2) C(9) C(11) 125.6(4) yes . . .
C(7) C(9) C(11) 121.5(4) yes . . .
Cl(3) C(10) C(8) 124.4(4) yes . . .
Cl(3) C(10) C(12) 115.8(3) yes . . .
C(8) C(10) C(12) 119.8(5) yes . . .
S(5) C(11) C(9) 126.3(4) yes . . .
S(5) C(11) C(12) 115.4(3) yes . . .
C(9) C(11) C(12) 118.3(4) yes . . .
O(2) C(12) C(10) 119.7(4) yes . . .
O(2) C(12) C(11) 121.7(4) yes . . .
C(10) C(12) C(11) 118.6(4) yes . . .
S(1) C(1) H(1) 113.3 no . . .
C(2) C(1) H(1) 128.9 no . . .
S(2) C(2) H(2) 117.5 no . . .
C(1) C(2) H(2) 125.2 no . . .
S(3) C(5) H(3) 114.5 no . . .
C(6) C(5) H(3) 127.8 no . . .
S(4) C(6) H(4) 121.5 no . . .
C(5) C(6) H(4) 121.4 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(1) S(1) C(3) S(2) -5.1(3) ? . . . .
C(1) S(1) C(3) C(4) 174.7(4) ? . . . .
C(3) S(1) C(1) C(2) 2.6(5) ? . . . .
C(2) S(2) C(3) S(1) 5.4(3) ? . . . .
C(2) S(2) C(3) C(4) -174.4(5) ? . . . .
C(3) S(2) C(2) C(1) -3.7(5) ? . . . .
C(4) S(3) C(5) C(6) -0.3(5) ? . . . .
C(5) S(3) C(4) S(4) 2.2(3) ? . . . .
C(5) S(3) C(4) C(3) -178.0(4) ? . . . .
C(4) S(4) C(6) C(5) 2.8(5) ? . . . .
C(6) S(4) C(4) S(3) -2.9(3) ? . . . .
C(6) S(4) C(4) C(3) 177.3(5) ? . . . .
O(3) S(5) C(11) C(9) 114.7(5) ? . . . .
O(3) S(5) C(11) C(12) -63.0(5) ? . . . .
O(4) S(5) C(11) C(9) -126.9(5) ? . . . .
O(4) S(5) C(11) C(12) 55.5(4) ? . . . .
O(5) S(5) C(11) C(9) -7.6(6) ? . . . .
O(5) S(5) C(11) C(12) 174.8(4) ? . . . .
S(1) C(1) C(2) S(2) 0.8(7) ? . . . .
S(1) C(3) C(4) S(3) 1.4(7) ? . . . .
S(1) C(3) C(4) S(4) -178.8(3) ? . . . .
S(2) C(3) C(4) S(3) -178.8(3) ? . . . .
S(2) C(3) C(4) S(4) 1.0(7) ? . . . .
S(3) C(5) C(6) S(4) -1.8(7) ? . . . .
O(1) C(7) C(8) Cl(1) 14.9(7) ? . . . .
O(1) C(7) C(8) C(10) -161.9(6) ? . . . .
O(1) C(7) C(9) Cl(2) -19.5(7) ? . . . .
O(1) C(7) C(9) C(11) 158.5(5) ? . . . .
C(8) C(7) C(9) Cl(2) 162.5(4) ? . . . .
C(8) C(7) C(9) C(11) -19.4(8) ? . . . .
C(9) C(7) C(8) Cl(1) -167.2(4) ? . . . .
C(9) C(7) C(8) C(10) 16.0(8) ? . . . .
Cl(1) C(8) C(10) Cl(3) 2.2(8) ? . . . .
Cl(1) C(8) C(10) C(12) -175.7(4) ? . . . .
C(7) C(8) C(10) Cl(3) 178.7(4) ? . . . .
C(7) C(8) C(10) C(12) 0.9(9) ? . . . .
Cl(2) C(9) C(11) S(5) 5.8(8) ? . . . .
Cl(2) C(9) C(11) C(12) -176.6(4) ? . . . .
C(7) C(9) C(11) S(5) -172.0(4) ? . . . .
C(7) C(9) C(11) C(12) 5.5(8) ? . . . .
Cl(3) C(10) C(12) O(2) -12.7(7) ? . . . .
Cl(3) C(10) C(12) C(11) 166.5(4) ? . . . .
C(8) C(10) C(12) O(2) 165.4(5) ? . . . .
C(8) C(10) C(12) C(11) -15.4(8) ? . . . .
S(5) C(11) C(12) O(2) 8.9(7) ? . . . .
S(5) C(11) C(12) C(10) -170.3(4) ? . . . .
C(9) C(11) C(12) O(2) -168.9(5) ? . . . .
C(9) C(11) C(12) C(10) 11.9(8) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(1) C(7) 3.565(5) ? . 2_667
Cl(2) Cl(2) 3.433(2) ? . 2_757
Cl(2) Cl(3) 3.472(2) ? . 1_655
Cl(2) O(4) 3.449(4) ? . 2_657
Cl(3) Cl(2) 3.472(2) ? . 1_455
Cl(3) S(1) 3.571(2) ? . .
Cl(3) O(1) 3.237(4) ? . 1_455
Cl(3) O(1) 3.334(4) ? . 2_667
S(1) Cl(3) 3.571(2) ? . .
S(1) S(4) 3.419(2) ? . 2_566
S(1) O(1) 3.483(3) ? . 1_455
S(1) O(2) 3.195(4) ? . 2_567
S(2) S(3) 3.359(2) ? . 2_566
S(2) O(4) 3.563(4) ? . 1_564
S(3) S(2) 3.359(2) ? . 2_566
S(3) O(1) 3.046(4) ? . 1_455
S(3) O(4) 2.937(4) ? . 2_557
S(4) S(1) 3.419(2) ? . 2_566
S(4) O(3) 3.343(5) ? . 1_554
S(4) O(5) 3.518(5) ? . 2_657
O(1) Cl(3) 3.237(4) ? . 1_655
O(1) Cl(3) 3.334(4) ? . 2_667
O(1) S(1) 3.483(3) ? . 1_655
O(1) S(3) 3.046(4) ? . 1_655
O(1) O(4) 3.202(6) ? . 2_657
O(1) C(10) 3.465(7) ? . 2_667
O(2) S(1) 3.195(4) ? . 2_567
O(2) C(1) 3.265(7) ? . 2_567
O(2) C(5) 3.442(6) ? . 2_557
O(3) S(4) 3.343(5) ? . 1_556
O(3) O(3) 3.492(6) ? . 2_658
O(3) C(2) 3.236(6) ? . 1_546
O(3) C(2) 3.366(8) ? . 2_667
O(3) C(6) 3.090(7) ? . 1_556
O(4) Cl(2) 3.449(4) ? . 2_657
O(4) S(2) 3.563(4) ? . 1_546
O(4) S(3) 2.937(4) ? . 2_557
O(4) O(1) 3.202(6) ? . 2_657
O(4) C(5) 3.132(6) ? . 2_557
O(4) C(7) 2.796(7) ? . 2_657
O(4) C(8) 3.121(7) ? . 2_657
O(4) C(9) 3.047(7) ? . 2_657
O(5) S(4) 3.518(5) ? . 2_657
O(5) C(5) 3.438(8) ? . 2_657
O(5) C(6) 3.295(9) ? . 2_657
O(5) C(8) 3.459(8) ? . 2_657
O(5) C(10) 3.451(8) ? . 2_657
C(1) O(2) 3.265(7) ? . 2_567
C(2) O(3) 3.236(6) ? . 1_564
C(2) O(3) 3.366(8) ? . 2_667
C(3) C(4) 3.388(7) ? . 2_566
C(4) C(3) 3.388(7) ? . 2_566
C(5) O(2) 3.442(6) ? . 2_557
C(5) O(4) 3.132(6) ? . 2_557
C(5) O(5) 3.438(8) ? . 2_657
C(6) O(3) 3.090(7) ? . 1_554
C(6) O(5) 3.295(9) ? . 2_657
C(7) Cl(1) 3.565(5) ? . 2_667
C(7) O(4) 2.796(7) ? . 2_657
C(8) O(4) 3.121(7) ? . 2_657
C(8) O(5) 3.459(8) ? . 2_657
C(8) C(8) 3.579(8) ? . 2_667
C(9) O(4) 3.047(7) ? . 2_657
C(10) O(1) 3.465(7) ? . 2_667
C(10) O(5) 3.451(8) ? . 2_657
Cl(2) H(1) 2.802 ? . 2_667
S(1) H(1) 2.284 ? . .
S(1) H(2) 3.476 ? . .
S(2) H(1) 3.532 ? . .
S(2) H(2) 2.276 ? . .
S(3) H(3) 2.259 ? . .
S(4) H(2) 3.482 ? . 2_666
S(4) H(3) 3.515 ? . .
S(5) H(2) 3.354 ? . 1_546
S(5) H(2) 3.575 ? . 2_667
S(5) H(3) 3.388 ? . 2_557
O(2) H(1) 2.771 ? . 2_567
O(2) H(3) 2.518 ? . 2_557
O(2) H(4) 3.393 ? . 1_556
O(3) H(2) 2.520 ? . 1_546
O(3) H(2) 2.649 ? . 2_667
O(3) H(3) 3.156 ? . 2_557
O(3) H(4) 2.429 ? . 1_556
O(4) H(3) 2.658 ? . 2_557
O(5) H(1) 3.382 ? . 2_667
C(1) H(1) 0.955 ? . .
C(1) H(2) 1.979 ? . .
C(1) H(3) 3.278 ? . 1_565
C(1) H(4) 3.113 ? . 1_565
C(2) H(1) 2.060 ? . .
C(2) H(2) 0.897 ? . .
C(2) H(4) 2.920 ? . 1_565
C(3) H(1) 3.426 ? . .
C(3) H(2) 3.391 ? . .
C(4) H(3) 3.402 ? . .
C(5) H(1) 3.184 ? . 1_545
C(5) H(3) 0.938 ? . .
C(5) H(4) 2.926 ? . 2_556
C(6) H(1) 3.372 ? . 1_545
C(6) H(2) 3.297 ? . 1_545
C(6) H(3) 2.043 ? . .
C(6) H(3) 3.219 ? . 2_556
C(6) H(4) 3.181 ? . 2_556
C(9) H(1) 3.351 ? . 2_667
C(12) H(3) 3.541 ? . 2_557
H(1) Cl(2) 2.802 ? . 2_667
H(1) S(1) 2.284 ? . .
H(1) S(2) 3.532 ? . .
H(1) O(2) 2.771 ? . 2_567
H(1) O(5) 3.382 ? . 2_667
H(1) C(1) 0.955 ? . .
H(1) C(2) 2.060 ? . .
H(1) C(3) 3.426 ? . .
H(1) C(5) 3.184 ? . 1_565
H(1) C(6) 3.372 ? . 1_565
H(1) C(9) 3.351 ? . 2_667
H(1) H(2) 2.441 ? . .
H(1) H(3) 2.727 ? . 1_565
H(1) H(4) 3.065 ? . 1_565
H(2) S(1) 3.476 ? . .
H(2) S(2) 2.276 ? . .
H(2) S(4) 3.482 ? . 2_666
H(2) S(5) 3.354 ? . 1_564
H(2) S(5) 3.575 ? . 2_667
H(2) O(3) 2.520 ? . 1_564
H(2) O(3) 2.649 ? . 2_667
H(2) C(1) 1.979 ? . .
H(2) C(2) 0.897 ? . .
H(2) C(3) 3.391 ? . .
H(2) C(6) 3.297 ? . 1_565
H(2) H(1) 2.441 ? . .
H(2) H(4) 2.562 ? . 1_565
H(3) S(3) 2.259 ? . .
H(3) S(4) 3.515 ? . .
H(3) S(5) 3.388 ? . 2_557
H(3) O(2) 2.518 ? . 2_557
H(3) O(3) 3.156 ? . 2_557
H(3) O(4) 2.658 ? . 2_557
H(3) C(1) 3.278 ? . 1_545
H(3) C(4) 3.402 ? . .
H(3) C(5) 0.938 ? . .
H(3) C(6) 2.043 ? . .
H(3) C(6) 3.219 ? . 2_556
H(3) C(12) 3.541 ? . 2_557
H(3) H(1) 2.727 ? . 1_545
H(3) H(4) 2.400 ? . .
H(3) H(4) 2.521 ? . 2_556
H(4) O(2) 3.393 ? . 1_554
H(4) O(3) 2.429 ? . 1_554
H(4) C(1) 3.113 ? . 1_545
H(4) C(2) 2.920 ? . 1_545
H(4) C(5) 2.926 ? . 2_556
H(4) C(6) 3.181 ? . 2_556
H(4) H(1) 3.065 ? . 1_545
H(4) H(2) 2.562 ? . 1_545
H(4) H(3) 2.400 ? . .
H(4) H(3) 2.521 ? . 2_556
H(4) H(4) 2.933 ? . 2_556

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================


