# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Org.Biomol.Chem.
_journal_coden_cambridge         0177
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Jun-Hua Wan'
'Wei-Fen Fang'
'Yi-Bao Li'
'Lian-Bing Wu'
'Li-Hong Zhang'
;
Xu-Qiong Xiao
;
'Zheng Xu'
'Chun-Qi Sheng'
'Zhi-Fang Li'
'Jia-Jian Peng'
;
Li-Jin Shu
;
'Chen Wang'
'Guo-Qiao Lai'
_publ_contact_author_name        'Prof. Dr. Guoqiao Lai'
_publ_contact_author_email       gqlai@hznu.edu.cn

data_101102_z0101101_27
_database_code_depnum_ccdc_archive 'CCDC 822000'
#TrackingRef '- xxx-rev.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H13 O P S4, C H Cl3'
_chemical_formula_sum            'C21 H14 Cl3 O P S4'
_chemical_formula_weight         547.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   20.6692(4)
_cell_length_b                   7.93121(18)
_cell_length_c                   29.3363(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4809.15(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11405
_cell_measurement_theta_min      2.7452
_cell_measurement_theta_max      29.4140

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   multi-scan'
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35391
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         25.34
_reflns_number_total             8740
_reflns_number_gt                7098
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+6.2335P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(10)
_refine_ls_number_reflns         8740
_refine_ls_number_parameters     545
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.26946(15) 0.5315(5) 0.07928(11) 0.1193(10) Uani 1 1 d . . .
Cl2 Cl 0.17284(19) 0.2737(5) 0.08253(15) 0.1546(13) Uani 1 1 d . . .
Cl3 Cl 0.1363(2) 0.6158(8) 0.09062(16) 0.219(3) Uani 1 1 d . . .
Cl4 Cl 0.01545(16) 0.9564(5) 0.04662(12) 0.1299(11) Uani 1 1 d . . .
Cl5 Cl -0.0936(2) 1.1533(10) 0.03259(15) 0.252(4) Uani 1 1 d . . .
Cl6 Cl -0.1057(3) 0.8033(13) 0.0334(2) 0.351(6) Uani 1 1 d . . .
S1 S 0.59924(7) 0.1959(2) 0.29096(6) 0.0564(4) Uani 1 1 d . . .
S2 S 0.41340(7) 0.0492(2) 0.25430(5) 0.0442(3) Uani 1 1 d . . .
S3 S 0.29260(7) -0.09255(19) 0.33984(5) 0.0440(3) Uani 1 1 d . . .
S4 S 0.33875(8) -0.1375(3) 0.47725(6) 0.0591(4) Uani 1 1 d . . .
S5 S 0.41624(8) 0.6319(2) 0.14465(6) 0.0593(5) Uani 1 1 d . . .
S6 S 0.46328(7) 0.58784(19) 0.28189(5) 0.0460(4) Uani 1 1 d . . .
S7 S 0.34307(7) 0.4476(2) 0.36781(5) 0.0466(4) Uani 1 1 d . . .
S8 S 0.15681(7) 0.3013(2) 0.33201(7) 0.0580(4) Uani 1 1 d . . .
P1 P 0.47774(7) 0.03467(19) 0.39107(6) 0.0367(3) Uani 1 1 d . . .
P2 P 0.27852(7) 0.45708(19) 0.23124(5) 0.0378(3) Uani 1 1 d . . .
O1 O 0.52749(18) -0.0715(5) 0.41290(14) 0.0463(10) Uani 1 1 d . . .
O2 O 0.22763(19) 0.5636(5) 0.20883(15) 0.0476(10) Uani 1 1 d . . .
C1 C 0.5109(4) 0.1932(11) 0.1678(2) 0.075(2) Uani 1 1 d . . .
H1A H 0.4822 0.1013 0.1610 0.112 Uiso 1 1 calc R . .
H1C H 0.5482 0.1869 0.1485 0.112 Uiso 1 1 calc R . .
H1B H 0.4889 0.2981 0.1627 0.112 Uiso 1 1 calc R . .
C2 C 0.5904(3) 0.2315(9) 0.2331(3) 0.0565(17) Uani 1 1 d . . .
H2 H 0.6227 0.2792 0.2152 0.068 Uiso 1 1 calc R . .
C3 C 0.5313(3) 0.1828(7) 0.2162(2) 0.0488(15) Uani 1 1 d . . .
C4 C 0.4922(3) 0.1190(8) 0.2518(2) 0.0437(13) Uani 1 1 d . . .
C5 C 0.5209(3) 0.1174(7) 0.2951(2) 0.0446(14) Uani 1 1 d . . .
C6 C 0.4794(2) 0.0619(7) 0.3301(2) 0.0384(13) Uani 1 1 d . . .
C7 C 0.4204(3) 0.0203(7) 0.3116(2) 0.0367(14) Uani 1 1 d . . .
C8 C 0.3721(3) -0.0332(7) 0.3464(2) 0.0377(13) Uani 1 1 d . . .
C9 C 0.3952(3) -0.0442(7) 0.3898(2) 0.0388(12) Uani 1 1 d . . .
C10 C 0.3461(3) -0.0977(7) 0.4197(2) 0.0400(13) Uani 1 1 d . . .
C11 C 0.2879(3) -0.1294(7) 0.3976(2) 0.0427(13) Uani 1 1 d . . .
C12 C 0.2371(3) -0.1884(8) 0.4268(2) 0.0513(16) Uani 1 1 d . . .
C13 C 0.2582(3) -0.1987(9) 0.4696(3) 0.0629(19) Uani 1 1 d . . .
H13 H 0.2322 -0.2356 0.4934 0.075 Uiso 1 1 calc R . .
C14 C 0.1701(3) -0.2291(10) 0.4103(3) 0.064(2) Uani 1 1 d . . .
H14A H 0.1527 -0.1337 0.3944 0.096 Uiso 1 1 calc R . .
H14C H 0.1430 -0.2553 0.4360 0.096 Uiso 1 1 calc R . .
H14B H 0.1718 -0.3244 0.3902 0.096 Uiso 1 1 calc R . .
C15 C 0.4738(3) 0.2434(7) 0.4152(2) 0.0410(13) Uani 1 1 d . . .
C16 C 0.4421(4) 0.2689(9) 0.4552(2) 0.069(2) Uani 1 1 d . . .
H16 H 0.4209 0.1795 0.4693 0.082 Uiso 1 1 calc R . .
C17 C 0.4410(5) 0.4305(11) 0.4755(3) 0.089(3) Uani 1 1 d . . .
H17 H 0.4194 0.4486 0.5029 0.107 Uiso 1 1 calc R . .
C18 C 0.4734(4) 0.5634(10) 0.4534(4) 0.084(3) Uani 1 1 d . . .
H18 H 0.4737 0.6710 0.4659 0.101 Uiso 1 1 calc R . .
C19 C 0.5042(4) 0.5318(10) 0.4135(3) 0.065(2) Uani 1 1 d . . .
H19 H 0.5254 0.6197 0.3988 0.078 Uiso 1 1 calc R . .
C20 C 0.5050(3) 0.3764(7) 0.3943(3) 0.0543(16) Uani 1 1 d . . .
H20 H 0.5267 0.3593 0.3670 0.065 Uiso 1 1 calc R . .
C21 C 0.5855(3) 0.7290(10) 0.2106(3) 0.067(2) Uani 1 1 d . . .
H21A H 0.6125 0.6306 0.2097 0.100 Uiso 1 1 calc R . .
H21C H 0.5837 0.7714 0.2413 0.100 Uiso 1 1 calc R . .
H21B H 0.6030 0.8140 0.1909 0.100 Uiso 1 1 calc R . .
C22 C 0.4957(3) 0.6929(9) 0.1515(3) 0.0601(18) Uani 1 1 d . . .
H22 H 0.5213 0.7294 0.1274 0.072 Uiso 1 1 calc R . .
C23 C 0.5179(3) 0.6833(8) 0.1949(2) 0.0504(15) Uani 1 1 d . . .
C24 C 0.4681(3) 0.6241(7) 0.2237(2) 0.0434(14) Uani 1 1 d . . .
C25 C 0.4099(3) 0.5896(8) 0.2022(2) 0.0441(14) Uani 1 1 d . . .
C26 C 0.3604(3) 0.5323(7) 0.2327(2) 0.0360(12) Uani 1 1 d . . .
C27 C 0.3830(3) 0.5311(7) 0.2775(2) 0.0412(14) Uani 1 1 d . . .
C28 C 0.3377(3) 0.4737(8) 0.3088(2) 0.0413(15) Uani 1 1 d . . .
C29 C 0.2770(2) 0.4324(7) 0.2923(2) 0.0423(14) Uani 1 1 d . . .
C30 C 0.2347(3) 0.3778(7) 0.32815(19) 0.0392(13) Uani 1 1 d . . .
C31 C 0.2637(3) 0.3784(7) 0.3697(2) 0.0442(13) Uani 1 1 d . . .
C32 C 0.2244(3) 0.3195(8) 0.4060(2) 0.0520(16) Uani 1 1 d . . .
C33 C 0.1667(3) 0.2722(9) 0.3903(3) 0.0607(18) Uani 1 1 d . . .
H33 H 0.1346 0.2274 0.4089 0.073 Uiso 1 1 calc R . .
C34 C 0.2809(3) 0.2506(7) 0.2075(2) 0.0405(13) Uani 1 1 d . . .
C35 C 0.2494(3) 0.1176(7) 0.2287(2) 0.0490(15) Uani 1 1 d . . .
H35 H 0.2271 0.1354 0.2558 0.059 Uiso 1 1 calc R . .
C36 C 0.2510(4) -0.0417(9) 0.2094(3) 0.071(2) Uani 1 1 d . . .
H36 H 0.2297 -0.1309 0.2235 0.085 Uiso 1 1 calc R . .
C37 C 0.2835(4) -0.0673(9) 0.1700(3) 0.067(2) Uani 1 1 d . . .
H37 H 0.2845 -0.1742 0.1570 0.080 Uiso 1 1 calc R . .
C38 C 0.3139(4) 0.0584(10) 0.1499(3) 0.074(2) Uani 1 1 d . . .
H38 H 0.3354 0.0376 0.1226 0.089 Uiso 1 1 calc R . .
C39 C 0.3151(4) 0.2189(8) 0.1674(2) 0.0580(17) Uani 1 1 d . . .
H39 H 0.3382 0.3043 0.1530 0.070 Uiso 1 1 calc R . .
C40 C 0.2474(4) 0.3050(11) 0.4556(2) 0.073(2) Uani 1 1 d . . .
H40C H 0.2463 0.4142 0.4697 0.109 Uiso 1 1 calc R . .
H40B H 0.2908 0.2622 0.4562 0.109 Uiso 1 1 calc R . .
H40A H 0.2194 0.2295 0.4720 0.109 Uiso 1 1 calc R . .
C41 C 0.1972(5) 0.4757(14) 0.1030(4) 0.097(3) Uani 1 1 d . . .
H41 H 0.2025 0.4697 0.1362 0.117 Uiso 1 1 calc R . .
C42 C -0.0589(6) 0.962(2) 0.0201(4) 0.162(7) Uani 1 1 d . . .
H42 H -0.0514 0.9581 -0.0129 0.194 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.105(2) 0.172(3) 0.081(2) 0.0224(18) 0.0038(16) -0.0009(19)
Cl2 0.152(3) 0.144(3) 0.168(3) -0.006(2) -0.014(3) -0.021(2)
Cl3 0.179(4) 0.332(6) 0.144(3) -0.085(4) -0.048(3) 0.155(4)
Cl4 0.109(2) 0.184(3) 0.096(2) 0.014(2) -0.0136(17) 0.011(2)
Cl5 0.176(4) 0.475(10) 0.104(3) -0.060(4) -0.009(3) 0.177(5)
Cl6 0.264(7) 0.623(15) 0.164(5) -0.157(7) 0.097(5) -0.285(9)
S1 0.0385(7) 0.0683(11) 0.0623(11) 0.0065(9) 0.0043(7) -0.0076(8)
S2 0.0425(8) 0.0499(8) 0.0403(9) 0.0034(7) 0.0009(6) 0.0003(7)
S3 0.0362(7) 0.0509(8) 0.0450(9) 0.0027(7) -0.0027(6) -0.0019(6)
S4 0.0502(9) 0.0813(12) 0.0459(9) 0.0169(9) -0.0007(7) -0.0055(8)
S5 0.0484(9) 0.0782(12) 0.0514(10) 0.0169(9) 0.0014(7) -0.0064(8)
S6 0.0357(7) 0.0504(8) 0.0518(10) -0.0006(7) -0.0035(6) -0.0027(6)
S7 0.0440(8) 0.0540(9) 0.0419(9) 0.0003(8) 0.0004(6) 0.0005(7)
S8 0.0404(8) 0.0681(11) 0.0656(11) 0.0043(9) 0.0064(8) -0.0077(8)
P1 0.0357(7) 0.0336(6) 0.0408(9) 0.0034(7) -0.0022(6) -0.0028(6)
P2 0.0336(7) 0.0335(7) 0.0462(9) 0.0039(8) -0.0006(6) 0.0025(7)
O1 0.039(2) 0.046(2) 0.054(3) 0.0035(19) -0.0051(18) 0.0002(19)
O2 0.044(2) 0.041(2) 0.058(3) 0.0078(19) -0.0122(19) 0.0050(19)
C1 0.068(5) 0.101(6) 0.054(5) 0.011(4) 0.002(4) -0.003(4)
C2 0.049(4) 0.055(4) 0.066(5) 0.010(3) 0.014(3) 0.010(3)
C3 0.050(4) 0.044(3) 0.053(4) 0.006(3) 0.007(3) 0.008(3)
C4 0.041(3) 0.050(3) 0.039(3) -0.001(3) 0.005(3) 0.005(3)
C5 0.038(3) 0.043(3) 0.053(4) -0.001(3) 0.002(3) 0.001(3)
C6 0.035(3) 0.039(3) 0.042(3) 0.004(3) -0.001(2) 0.000(2)
C7 0.032(3) 0.044(3) 0.035(4) 0.004(2) 0.003(2) -0.006(2)
C8 0.032(3) 0.034(3) 0.047(4) 0.016(3) -0.006(3) 0.004(2)
C9 0.035(3) 0.032(3) 0.050(4) 0.004(3) 0.000(3) 0.001(2)
C10 0.037(3) 0.039(3) 0.045(4) 0.002(3) 0.001(2) 0.003(2)
C11 0.037(3) 0.040(3) 0.051(4) 0.004(3) -0.004(2) 0.002(2)
C12 0.038(3) 0.059(4) 0.057(4) 0.011(3) 0.005(3) -0.004(3)
C13 0.043(3) 0.080(5) 0.066(5) 0.026(4) 0.009(3) -0.001(3)
C14 0.038(3) 0.088(5) 0.065(5) 0.006(4) -0.001(3) -0.017(3)
C15 0.038(3) 0.038(3) 0.047(4) -0.004(3) 0.001(2) 0.000(2)
C16 0.096(6) 0.053(4) 0.057(5) -0.001(3) 0.012(4) -0.013(4)
C17 0.124(8) 0.077(6) 0.067(6) -0.020(5) 0.035(5) -0.006(5)
C18 0.076(5) 0.049(4) 0.127(8) -0.015(5) 0.003(5) 0.005(4)
C19 0.057(4) 0.049(4) 0.089(6) -0.012(4) 0.022(4) -0.008(4)
C20 0.043(3) 0.039(3) 0.081(5) -0.001(3) 0.005(3) -0.001(3)
C21 0.048(4) 0.073(5) 0.081(6) 0.001(4) 0.005(4) -0.006(4)
C22 0.048(4) 0.070(5) 0.063(5) 0.018(4) 0.010(3) -0.001(3)
C23 0.037(3) 0.050(4) 0.065(4) -0.003(3) 0.005(3) -0.003(3)
C24 0.040(3) 0.039(3) 0.051(4) 0.003(3) 0.005(3) 0.000(2)
C25 0.035(3) 0.049(3) 0.048(4) 0.008(3) 0.000(3) 0.003(3)
C26 0.038(3) 0.031(2) 0.039(3) 0.002(3) -0.002(3) -0.006(3)
C27 0.035(3) 0.042(3) 0.046(4) -0.012(3) 0.001(3) 0.000(3)
C28 0.038(3) 0.040(3) 0.046(4) -0.006(3) -0.003(3) 0.012(3)
C29 0.034(3) 0.043(3) 0.050(4) -0.003(3) 0.003(3) 0.001(2)
C30 0.036(3) 0.045(3) 0.037(3) 0.003(2) 0.003(2) 0.003(2)
C31 0.048(3) 0.035(3) 0.049(4) 0.003(3) 0.008(3) 0.004(3)
C32 0.052(4) 0.055(4) 0.049(4) 0.005(3) 0.010(3) 0.008(3)
C33 0.051(4) 0.071(4) 0.060(4) 0.017(4) 0.021(3) 0.001(3)
C34 0.035(3) 0.040(3) 0.046(3) 0.002(3) -0.007(2) 0.005(2)
C35 0.041(3) 0.035(3) 0.072(4) 0.002(3) 0.016(3) 0.000(3)
C36 0.054(4) 0.032(3) 0.125(8) -0.011(4) 0.011(5) -0.009(3)
C37 0.087(5) 0.050(4) 0.063(5) -0.018(4) -0.006(4) -0.008(4)
C38 0.097(6) 0.067(5) 0.057(5) -0.012(4) 0.000(4) 0.017(5)
C39 0.081(5) 0.045(3) 0.048(4) 0.002(3) 0.005(3) 0.000(3)
C40 0.075(5) 0.089(6) 0.054(5) 0.018(4) 0.007(4) 0.002(4)
C41 0.087(7) 0.140(8) 0.064(7) 0.003(5) -0.019(5) 0.002(6)
C42 0.080(7) 0.36(2) 0.044(7) -0.031(9) 0.006(5) -0.001(10)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C41 1.706(11) . ?
Cl2 C41 1.784(11) . ?
Cl3 C41 1.719(11) . ?
Cl4 C42 1.723(12) . ?
Cl5 C42 1.718(18) . ?
Cl6 C42 1.635(17) . ?
S1 C2 1.729(8) . ?
S1 C5 1.740(6) . ?
S2 C7 1.702(7) . ?
S2 C4 1.721(6) . ?
S3 C8 1.720(6) . ?
S3 C11 1.721(6) . ?
S4 C10 1.725(6) . ?
S4 C13 1.749(7) . ?
S5 C22 1.724(7) . ?
S5 C25 1.727(6) . ?
S6 C27 1.724(6) . ?
S6 C24 1.734(6) . ?
S7 C31 1.730(6) . ?
S7 C28 1.746(7) . ?
S8 C30 1.723(5) . ?
S8 C33 1.737(8) . ?
P1 O1 1.476(4) . ?
P1 C15 1.802(6) . ?
P1 C6 1.803(6) . ?
P1 C9 1.817(6) . ?
P2 O2 1.501(4) . ?
P2 C34 1.780(6) . ?
P2 C26 1.795(6) . ?
P2 C29 1.804(7) . ?
C1 C3 1.481(9) . ?
C1 H1A 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1B 0.9600 . ?
C2 C3 1.376(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.415(8) . ?
C4 C5 1.402(8) . ?
C5 C6 1.408(8) . ?
C6 C7 1.375(8) . ?
C7 C8 1.491(8) . ?
C8 C9 1.363(9) . ?
C9 C10 1.406(8) . ?
C10 C11 1.389(8) . ?
C11 C12 1.435(8) . ?
C12 C13 1.331(9) . ?
C12 C14 1.501(8) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14B 0.9600 . ?
C15 C16 1.360(9) . ?
C15 C20 1.380(8) . ?
C16 C17 1.413(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.407(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.356(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.354(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C23 1.515(9) . ?
C21 H21A 0.9600 . ?
C21 H21C 0.9600 . ?
C21 H21B 0.9600 . ?
C22 C23 1.357(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.411(8) . ?
C24 C25 1.387(8) . ?
C25 C26 1.431(8) . ?
C26 C27 1.397(9) . ?
C27 C28 1.389(9) . ?
C28 C29 1.383(8) . ?
C29 C30 1.434(8) . ?
C30 C31 1.359(8) . ?
C31 C32 1.419(8) . ?
C32 C33 1.332(10) . ?
C32 C40 1.536(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(8) . ?
C34 C39 1.395(9) . ?
C35 C36 1.386(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.353(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.317(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.374(10) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40C 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40A 0.9600 . ?
C41 H41 0.9800 . ?
C42 H42 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C5 91.7(3) . . ?
C7 S2 C4 90.3(3) . . ?
C8 S3 C11 89.4(3) . . ?
C10 S4 C13 90.5(3) . . ?
C22 S5 C25 90.8(3) . . ?
C27 S6 C24 91.5(3) . . ?
C31 S7 C28 90.5(3) . . ?
C30 S8 C33 90.1(3) . . ?
O1 P1 C15 112.6(3) . . ?
O1 P1 C6 119.1(3) . . ?
C15 P1 C6 106.3(3) . . ?
O1 P1 C9 117.8(3) . . ?
C15 P1 C9 106.4(3) . . ?
C6 P1 C9 92.2(3) . . ?
O2 P2 C34 111.5(2) . . ?
O2 P2 C26 118.9(2) . . ?
C34 P2 C26 106.8(3) . . ?
O2 P2 C29 119.0(3) . . ?
C34 P2 C29 106.8(3) . . ?
C26 P2 C29 91.7(3) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
C3 C2 S1 113.8(5) . . ?
C3 C2 H2 123.1 . . ?
S1 C2 H2 123.1 . . ?
C2 C3 C4 109.9(6) . . ?
C2 C3 C1 125.8(6) . . ?
C4 C3 C1 124.3(6) . . ?
C5 C4 C3 115.5(5) . . ?
C5 C4 S2 111.0(4) . . ?
C3 C4 S2 133.4(5) . . ?
C4 C5 C6 113.9(5) . . ?
C4 C5 S1 109.1(4) . . ?
C6 C5 S1 136.9(5) . . ?
C7 C6 C5 109.1(5) . . ?
C7 C6 P1 110.3(4) . . ?
C5 C6 P1 140.6(4) . . ?
C6 C7 C8 113.0(5) . . ?
C6 C7 S2 115.7(4) . . ?
C8 C7 S2 131.2(5) . . ?
C9 C8 C7 115.1(5) . . ?
C9 C8 S3 115.0(5) . . ?
C7 C8 S3 129.8(5) . . ?
C8 C9 C10 110.4(5) . . ?
C8 C9 P1 109.0(4) . . ?
C10 C9 P1 140.3(5) . . ?
C11 C10 C9 112.8(5) . . ?
C11 C10 S4 110.4(4) . . ?
C9 C10 S4 136.8(5) . . ?
C10 C11 C12 114.5(6) . . ?
C10 C11 S3 112.4(4) . . ?
C12 C11 S3 133.2(5) . . ?
C13 C12 C11 110.0(6) . . ?
C13 C12 C14 126.3(6) . . ?
C11 C12 C14 123.6(6) . . ?
C12 C13 S4 114.7(5) . . ?
C12 C13 H13 122.7 . . ?
S4 C13 H13 122.7 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C16 C15 C20 119.6(6) . . ?
C16 C15 P1 119.8(5) . . ?
C20 C15 P1 120.5(5) . . ?
C15 C16 C17 120.4(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 118.5(8) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C18 C17 118.9(8) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 122.2(8) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C15 120.4(7) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
C23 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21C C21 H21B 109.5 . . ?
C23 C22 S5 114.6(5) . . ?
C23 C22 H22 122.7 . . ?
S5 C22 H22 122.7 . . ?
C22 C23 C24 109.5(6) . . ?
C22 C23 C21 125.7(6) . . ?
C24 C23 C21 124.7(7) . . ?
C25 C24 C23 115.2(6) . . ?
C25 C24 S6 111.4(4) . . ?
C23 C24 S6 133.3(5) . . ?
C24 C25 C26 113.5(5) . . ?
C24 C25 S5 109.9(4) . . ?
C26 C25 S5 136.6(5) . . ?
C27 C26 C25 110.6(5) . . ?
C27 C26 P2 109.5(4) . . ?
C25 C26 P2 139.8(5) . . ?
C28 C27 C26 113.6(5) . . ?
C28 C27 S6 133.3(5) . . ?
C26 C27 S6 112.9(5) . . ?
C29 C28 C27 117.2(6) . . ?
C29 C28 S7 112.1(5) . . ?
C27 C28 S7 130.6(5) . . ?
C28 C29 C30 111.6(6) . . ?
C28 C29 P2 107.8(4) . . ?
C30 C29 P2 140.4(4) . . ?
C31 C30 C29 112.7(5) . . ?
C31 C30 S8 110.8(4) . . ?
C29 C30 S8 136.4(5) . . ?
C30 C31 C32 114.7(5) . . ?
C30 C31 S7 113.0(4) . . ?
C32 C31 S7 132.2(5) . . ?
C33 C32 C31 110.2(6) . . ?
C33 C32 C40 125.7(6) . . ?
C31 C32 C40 124.0(6) . . ?
C32 C33 S8 114.1(5) . . ?
C32 C33 H33 122.9 . . ?
S8 C33 H33 122.9 . . ?
C35 C34 C39 118.6(6) . . ?
C35 C34 P2 120.8(5) . . ?
C39 C34 P2 120.6(5) . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 119.9(7) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.4(7) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 122.8(8) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C34 118.3(7) . . ?
C38 C39 H39 120.9 . . ?
C34 C39 H39 120.9 . . ?
C32 C40 H40C 109.5 . . ?
C32 C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
C32 C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
Cl1 C41 Cl3 112.8(7) . . ?
Cl1 C41 Cl2 110.0(6) . . ?
Cl3 C41 Cl2 107.5(6) . . ?
Cl1 C41 H41 108.8 . . ?
Cl3 C41 H41 108.8 . . ?
Cl2 C41 H41 108.8 . . ?
Cl6 C42 Cl5 112.4(8) . . ?
Cl6 C42 Cl4 113.6(10) . . ?
Cl5 C42 Cl4 107.3(9) . . ?
Cl6 C42 H42 107.8 . . ?
Cl5 C42 H42 107.8 . . ?
Cl4 C42 H42 107.8 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.063