 
data_rac-L 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety           'C53 H64 O12 S2'
_chemical_formula_sum 
 'C53 H64 O12 S2' 
_chemical_formula_weight          957.16 
  
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' 
 'O'  'O'   0.0106   0.0060 
 '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    Pna2(1) 
_symmetry_space_group_name_Hall    'P 2c -2n'
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 'x+1/2, -y+1/2, z' 
 '-x+1/2, y+1/2, z+1/2' 
  
_cell_length_a                    37.0290(6) 
_cell_length_b                    11.0822(3) 
_cell_length_c                    12.0393(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4940.48(18) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     4475 
_cell_measurement_theta_min       2.47 
_cell_measurement_theta_max       19.89 
  
_exptl_crystal_description        Block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.23 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.287 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2040 
_exptl_absorpt_coefficient_mu     0.170 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9587 
_exptl_absorpt_correction_T_max   0.9749 
_exptl_absorpt_process_details    SADABS
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             32069 
_diffrn_reflns_av_R_equivalents   0.0516 
_diffrn_reflns_av_sigmaI/netI     0.0540 
_diffrn_reflns_limit_h_min        -45 
_diffrn_reflns_limit_h_max        45 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        6 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          1.92 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              9708 
_reflns_number_gt                 7658 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0659P)²+1.1318P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.14(8) 
_refine_ls_number_reflns          9708 
_refine_ls_number_parameters      604 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0707 
_refine_ls_R_factor_gt            0.0517 
_refine_ls_wR_factor_ref          0.1324 
_refine_ls_wR_factor_gt           0.1207 
_refine_ls_goodness_of_fit_ref    1.018 
_refine_ls_restrained_S_all       1.017 
_refine_ls_shift/su_max           0.001 
_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 
O1 O 0.10416(6) -0.05182(19) 0.15948(19) 0.0394(5) Uani 1 1 d . . . 
O2 O 0.13933(7) 0.3817(2) 0.3442(2) 0.0530(7) Uani 1 1 d . . . 
O3 O 0.13414(7) 0.5500(2) 0.0931(2) 0.0524(7) Uani 1 1 d . . . 
O4 O 0.05180(6) 0.3739(2) -0.0165(2) 0.0476(6) Uani 1 1 d . . . 
O5 O 0.22759(6) -0.09115(18) 0.2865(2) 0.0377(5) Uani 1 1 d . . . 
O6 O 0.18042(6) 0.2670(2) 0.00238(18) 0.0371(5) Uani 1 1 d . . . 
O7 O 0.19473(7) 0.0577(2) 0.66253(19) 0.0452(6) Uani 1 1 d . . . 
O8 O 0.25490(7) 0.37695(19) 0.36254(19) 0.0427(6) Uani 1 1 d . . . 
O9 O 0.06409(6) 0.1473(2) 0.6752(2) 0.0493(6) Uani 1 1 d . . . 
O10 O 0.16134(7) 0.5245(2) 0.6509(2) 0.0551(7) Uani 1 1 d . . . 
O11 O -0.00580(6) 0.0926(2) 0.31911(19) 0.0431(6) Uani 1 1 d . . . 
O12 O 0.04405(7) 0.5430(2) 0.4461(2) 0.0527(7) Uani 1 1 d . . . 
S1 S 0.13380(2) 0.02150(9) 0.40746(8) 0.0461(2) Uani 1 1 d . . . 
S2 S 0.09172(3) 0.69785(9) -0.10965(11) 0.0638(3) Uani 1 1 d . . . 
C1 C 0.08753(10) -0.0986(3) 0.2570(3) 0.0434(9) Uani 1 1 d . . . 
H1A H 0.0992 -0.1764 0.2756 0.052 Uiso 1 1 calc R . . 
H1B H 0.0619 -0.1158 0.2400 0.052 Uiso 1 1 calc R . . 
C2 C 0.08899(10) -0.0177(3) 0.3590(3) 0.0453(9) Uani 1 1 d . . . 
H2A H 0.0760 -0.0585 0.4203 0.054 Uiso 1 1 calc R . . 
H2B H 0.0758 0.0578 0.3421 0.054 Uiso 1 1 calc R . . 
C3 C 0.14372(9) 0.1620(3) 0.3364(3) 0.0424(8) Uani 1 1 d . . . 
H3A H 0.1702 0.1754 0.3373 0.051 Uiso 1 1 calc R . . 
H3B H 0.1361 0.1548 0.2579 0.051 Uiso 1 1 calc R . . 
C4 C 0.12538(10) 0.2692(3) 0.3873(3) 0.0480(9) Uani 1 1 d . . . 
H4A H 0.0991 0.2647 0.3721 0.058 Uiso 1 1 calc R . . 
H4B H 0.1288 0.2672 0.4688 0.058 Uiso 1 1 calc R . . 
C5 C 0.12882(9) 0.4065(4) 0.2347(3) 0.0450(9) Uani 1 1 d . . . 
H5A H 0.1022 0.4033 0.2282 0.054 Uiso 1 1 calc R . . 
H5B H 0.1393 0.3461 0.1835 0.054 Uiso 1 1 calc R . . 
C6 C 0.14244(11) 0.5317(3) 0.2059(3) 0.0473(9) Uani 1 1 d . . . 
H6A H 0.1304 0.5932 0.2525 0.057 Uiso 1 1 calc R . . 
H6B H 0.1688 0.5371 0.2180 0.057 Uiso 1 1 calc R . . 
C7 C 0.14674(12) 0.6620(3) 0.0491(4) 0.0533(10) Uani 1 1 d . . . 
H7A H 0.1732 0.6689 0.0597 0.064 Uiso 1 1 calc R . . 
H7B H 0.1350 0.7301 0.0881 0.064 Uiso 1 1 calc R . . 
C8 C 0.13774(11) 0.6658(4) -0.0721(3) 0.0536(10) Uani 1 1 d . . . 
H8A H 0.1443 0.5868 -0.1048 0.064 Uiso 1 1 calc R . . 
H8B H 0.1533 0.7274 -0.1074 0.064 Uiso 1 1 calc R . . 
C9 C 0.06606(10) 0.5811(3) -0.0431(4) 0.0546(10) Uani 1 1 d . . . 
H9A H 0.0682 0.5916 0.0383 0.065 Uiso 1 1 calc R . . 
H9B H 0.0403 0.5920 -0.0628 0.065 Uiso 1 1 calc R . . 
C10 C 0.07677(10) 0.4543(3) -0.0714(3) 0.0461(9) Uani 1 1 d . . . 
H10A H 0.0758 0.4419 -0.1528 0.055 Uiso 1 1 calc R . . 
H10B H 0.1017 0.4382 -0.0458 0.055 Uiso 1 1 calc R . . 
C11 C 0.04335(8) 0.2067(3) 0.1005(2) 0.0293(7) Uani 1 1 d . . . 
C12 C 0.06442(8) 0.2650(3) 0.0211(2) 0.0315(7) Uani 1 1 d . . . 
C13 C 0.09610(8) 0.2121(3) -0.0164(2) 0.0322(7) Uani 1 1 d . . . 
H13A H 0.1091 0.2502 -0.0748 0.039 Uiso 1 1 calc R . . 
C14 C 0.10961(8) 0.1056(3) 0.0280(2) 0.0300(7) Uani 1 1 d . . . 
C15 C 0.08939(9) 0.0508(3) 0.1125(3) 0.0316(7) Uani 1 1 d . . . 
C16 C 0.05613(8) 0.0983(3) 0.1435(3) 0.0337(7) Uani 1 1 d . . . 
H16A H 0.0417 0.0556 0.1956 0.040 Uiso 1 1 calc R . . 
C17 C 0.14469(8) 0.0493(3) -0.0106(3) 0.0326(7) Uani 1 1 d . . . 
H17A H 0.1410 -0.0386 -0.0201 0.039 Uiso 1 1 calc R . . 
H17B H 0.1511 0.0832 -0.0841 0.039 Uiso 1 1 calc R . . 
C18 C 0.17597(8) 0.0692(3) 0.0681(2) 0.0290(7) Uani 1 1 d . . . 
C19 C 0.19305(8) 0.1805(3) 0.0744(2) 0.0283(7) Uani 1 1 d . . . 
C20 C 0.22105(8) 0.1987(3) 0.1494(2) 0.0294(7) Uani 1 1 d . . . 
H20A H 0.2328 0.2749 0.1516 0.035 Uiso 1 1 calc R . . 
C21 C 0.23235(8) 0.1078(3) 0.2212(2) 0.0279(7) Uani 1 1 d . . . 
C22 C 0.21565(8) -0.0041(3) 0.2133(3) 0.0308(7) Uani 1 1 d . . . 
C23 C 0.18786(8) -0.0228(3) 0.1378(3) 0.0308(7) Uani 1 1 d . . . 
H23A H 0.1767 -0.0999 0.1337 0.037 Uiso 1 1 calc R . . 
C24 C 0.20022(10) 0.3763(3) -0.0046(3) 0.0416(8) Uani 1 1 d . . . 
H24A H 0.1887 0.4300 -0.0587 0.062 Uiso 1 1 calc R . . 
H24B H 0.2250 0.3589 -0.0283 0.062 Uiso 1 1 calc R . . 
H24C H 0.2006 0.4155 0.0683 0.062 Uiso 1 1 calc R . . 
C25 C 0.21076(11) -0.2062(3) 0.2837(4) 0.0524(10) Uani 1 1 d . . . 
H25A H 0.2218 -0.2587 0.3398 0.079 Uiso 1 1 calc R . . 
H25B H 0.2140 -0.2421 0.2099 0.079 Uiso 1 1 calc R . . 
H25C H 0.1849 -0.1973 0.2993 0.079 Uiso 1 1 calc R . . 
C26 C 0.26048(8) 0.1329(3) 0.3097(3) 0.0307(7) Uani 1 1 d . . . 
H26A H 0.2743 0.0582 0.3248 0.037 Uiso 1 1 calc R . . 
H26B H 0.2776 0.1947 0.2821 0.037 Uiso 1 1 calc R . . 
C27 C 0.24348(7) 0.1767(3) 0.4157(3) 0.0293(7) Uani 1 1 d . . . 
C28 C 0.24026(8) 0.2992(3) 0.4400(2) 0.0305(7) Uani 1 1 d . . . 
C29 C 0.22332(9) 0.3375(3) 0.5363(3) 0.0332(7) Uani 1 1 d . . . 
H29A H 0.2220 0.4214 0.5519 0.040 Uiso 1 1 calc R . . 
C30 C 0.20819(8) 0.2561(3) 0.6104(2) 0.0318(7) Uani 1 1 d . . . 
C31 C 0.21095(9) 0.1339(3) 0.5861(3) 0.0338(7) Uani 1 1 d . . . 
C32 C 0.22817(8) 0.0946(3) 0.4912(3) 0.0331(7) Uani 1 1 d . . . 
H32A H 0.2297 0.0105 0.4765 0.040 Uiso 1 1 calc R . . 
C33 C 0.24598(10) 0.5016(3) 0.3752(3) 0.0453(9) Uani 1 1 d . . . 
H33A H 0.2575 0.5485 0.3161 0.068 Uiso 1 1 calc R . . 
H33B H 0.2546 0.5303 0.4476 0.068 Uiso 1 1 calc R . . 
H33C H 0.2197 0.5117 0.3708 0.068 Uiso 1 1 calc R . . 
C34 C 0.19432(11) -0.0682(3) 0.6385(3) 0.0507(10) Uani 1 1 d . . . 
H34A H 0.1824 -0.1116 0.6993 0.076 Uiso 1 1 calc R . . 
H34B H 0.2192 -0.0974 0.6305 0.076 Uiso 1 1 calc R . . 
H34C H 0.1811 -0.0823 0.5692 0.076 Uiso 1 1 calc R . . 
C35 C 0.18873(9) 0.3010(3) 0.7129(3) 0.0384(8) Uani 1 1 d . . . 
H35A H 0.1914 0.2411 0.7733 0.046 Uiso 1 1 calc R . . 
H35B H 0.1999 0.3775 0.7379 0.046 Uiso 1 1 calc R . . 
C36 C 0.14940(9) 0.3214(3) 0.6907(2) 0.0329(7) Uani 1 1 d . . . 
C37 C 0.13619(9) 0.4334(3) 0.6571(3) 0.0392(8) Uani 1 1 d . . . 
C38 C 0.09984(10) 0.4489(3) 0.6340(3) 0.0409(8) Uani 1 1 d . . . 
H38A H 0.0912 0.5265 0.6133 0.049 Uiso 1 1 calc R . . 
C39 C 0.07585(9) 0.3533(3) 0.6405(2) 0.0389(8) Uani 1 1 d . . . 
C40 C 0.08884(9) 0.2414(3) 0.6710(2) 0.0358(8) Uani 1 1 d . . . 
C41 C 0.12511(9) 0.2255(3) 0.6977(3) 0.0370(8) Uani 1 1 d . . . 
H41A H 0.1334 0.1484 0.7211 0.044 Uiso 1 1 calc R . . 
C42 C 0.15213(15) 0.6269(4) 0.5843(6) 0.0912(18) Uani 1 1 d . . . 
H42A H 0.1719 0.6855 0.5864 0.137 Uiso 1 1 calc R . . 
H42B H 0.1301 0.6644 0.6135 0.137 Uiso 1 1 calc R . . 
H42C H 0.1480 0.6011 0.5075 0.137 Uiso 1 1 calc R . . 
C43 C 0.07795(11) 0.0302(4) 0.6928(4) 0.0579(11) Uani 1 1 d . . . 
H43A H 0.0580 -0.0279 0.6946 0.087 Uiso 1 1 calc R . . 
H43B H 0.0910 0.0279 0.7636 0.087 Uiso 1 1 calc R . . 
H43C H 0.0945 0.0093 0.6323 0.087 Uiso 1 1 calc R . . 
C44 C 0.03598(9) 0.3723(4) 0.6146(3) 0.0454(9) Uani 1 1 d . . . 
H44A H 0.0294 0.4570 0.6309 0.054 Uiso 1 1 calc R . . 
H44B H 0.0213 0.3195 0.6632 0.054 Uiso 1 1 calc R . . 
C45 C 0.02745(8) 0.3444(3) 0.4935(3) 0.0367(8) Uani 1 1 d . . . 
C46 C 0.03206(8) 0.4313(3) 0.4117(3) 0.0384(8) Uani 1 1 d . . . 
C47 C 0.02532(8) 0.4025(3) 0.3009(3) 0.0352(8) Uani 1 1 d . . . 
H47A H 0.0292 0.4619 0.2453 0.042 Uiso 1 1 calc R . . 
C48 C 0.01314(8) 0.2895(3) 0.2702(3) 0.0324(7) Uani 1 1 d . . . 
C49 C 0.00707(8) 0.2041(3) 0.3527(3) 0.0341(7) Uani 1 1 d . . . 
C50 C 0.01456(8) 0.2327(3) 0.4635(3) 0.0371(8) Uani 1 1 d . . . 
H50A H 0.0106 0.1735 0.5193 0.045 Uiso 1 1 calc R . . 
C51 C 0.04002(16) 0.6413(4) 0.3726(4) 0.0769(14) Uani 1 1 d . . . 
H51A H 0.0498 0.7144 0.4071 0.115 Uiso 1 1 calc R . . 
H51B H 0.0144 0.6531 0.3560 0.115 Uiso 1 1 calc R . . 
H51C H 0.0532 0.6246 0.3036 0.115 Uiso 1 1 calc R . . 
C52 C -0.01635(10) 0.0099(4) 0.4037(3) 0.0543(10) Uani 1 1 d . . . 
H52A H -0.0247 -0.0654 0.3695 0.081 Uiso 1 1 calc R . . 
H52B H -0.0360 0.0451 0.4478 0.081 Uiso 1 1 calc R . . 
H52C H 0.0043 -0.0070 0.4521 0.081 Uiso 1 1 calc R . . 
C53 C 0.00900(8) 0.2597(3) 0.1466(3) 0.0356(7) Uani 1 1 d . . . 
H53A H -0.0110 0.2015 0.1366 0.043 Uiso 1 1 calc R . . 
H53B H 0.0029 0.3341 0.1051 0.043 Uiso 1 1 calc R . . 
  
  
_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 
O1 C15 1.383(4) . ? 
O1 C1 1.423(4) . ? 
O2 C5 1.401(4) . ? 
O2 C4 1.446(4) . ? 
O3 C6 1.407(4) . ? 
O3 C7 1.428(4) . ? 
O4 C12 1.371(4) . ? 
O4 C10 1.444(4) . ? 
O5 C22 1.380(4) . ? 
O5 C25 1.420(4) . ? 
O6 C19 1.374(4) . ? 
O6 C24 1.418(4) . ? 
O7 C31 1.386(4) . ? 
O7 C34 1.425(4) . ? 
O8 C28 1.381(4) . ? 
O8 C33 1.429(4) . ? 
O9 C40 1.390(4) . ? 
O9 C43 1.412(5) . ? 
O10 C37 1.375(4) . ? 
O10 C42 1.431(6) . ? 
O11 C49 1.386(4) . ? 
O11 C52 1.425(4) . ? 
O12 C46 1.379(4) . ? 
O12 C51 1.411(5) . ? 
S1 C2 1.812(4) . ? 
S1 C3 1.814(4) . ? 
S2 C9 1.794(4) . ? 
S2 C8 1.798(4) . ? 
C1 C2 1.522(5) . ? 
C3 C4 1.500(5) . ? 
C5 C6 1.517(5) . ? 
C7 C8 1.498(6) . ? 
C9 C10 1.499(5) . ? 
C11 C16 1.391(5) . ? 
C11 C12 1.393(4) . ? 
C11 C53 1.507(4) . ? 
C12 C13 1.387(4) . ? 
C13 C14 1.388(4) . ? 
C14 C15 1.401(4) . ? 
C14 C17 1.514(4) . ? 
C15 C16 1.391(4) . ? 
C17 C18 1.513(4) . ? 
C18 C19 1.388(4) . ? 
C18 C23 1.392(4) . ? 
C19 C20 1.389(4) . ? 
C20 C21 1.391(4) . ? 
C21 C22 1.389(4) . ? 
C21 C26 1.516(4) . ? 
C22 C23 1.388(4) . ? 
C26 C27 1.503(4) . ? 
C27 C28 1.394(4) . ? 
C27 C32 1.405(4) . ? 
C28 C29 1.385(4) . ? 
C29 C30 1.387(4) . ? 
C30 C31 1.390(5) . ? 
C30 C35 1.512(4) . ? 
C31 C32 1.379(5) . ? 
C35 C36 1.498(5) . ? 
C36 C37 1.394(5) . ? 
C36 C41 1.395(4) . ? 
C37 C38 1.385(5) . ? 
C38 C39 1.385(5) . ? 
C39 C40 1.380(5) . ? 
C39 C44 1.523(5) . ? 
C40 C41 1.392(5) . ? 
C44 C45 1.524(5) . ? 
C45 C50 1.375(5) . ? 
C45 C46 1.389(5) . ? 
C46 C47 1.394(5) . ? 
C47 C48 1.381(5) . ? 
C48 C49 1.391(4) . ? 
C48 C53 1.532(4) . ? 
C49 C50 1.399(5) . ? 
  
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 
C15 O1 C1 117.8(3) . . ? 
C5 O2 C4 114.0(3) . . ? 
C6 O3 C7 114.3(3) . . ? 
C12 O4 C10 118.4(3) . . ? 
C22 O5 C25 118.1(3) . . ? 
C19 O6 C24 117.2(2) . . ? 
C31 O7 C34 117.8(3) . . ? 
C28 O8 C33 116.1(3) . . ? 
C40 O9 C43 117.1(3) . . ? 
C37 O10 C42 116.8(3) . . ? 
C49 O11 C52 117.4(3) . . ? 
C46 O12 C51 118.1(3) . . ? 
C2 S1 C3 103.85(17) . . ? 
C9 S2 C8 104.29(18) . . ? 
O1 C1 C2 115.8(3) . . ? 
C1 C2 S1 115.7(3) . . ? 
C4 C3 S1 113.3(2) . . ? 
O2 C4 C3 112.0(3) . . ? 
O2 C5 C6 107.6(3) . . ? 
O3 C6 C5 106.3(3) . . ? 
O3 C7 C8 108.2(3) . . ? 
C7 C8 S2 117.5(3) . . ? 
C10 C9 S2 115.8(3) . . ? 
O4 C10 C9 107.7(3) . . ? 
C16 C11 C12 117.8(3) . . ? 
C16 C11 C53 119.1(3) . . ? 
C12 C11 C53 123.0(3) . . ? 
O4 C12 C13 123.6(3) . . ? 
O4 C12 C11 116.4(3) . . ? 
C13 C12 C11 120.0(3) . . ? 
C12 C13 C14 122.6(3) . . ? 
C13 C14 C15 117.1(3) . . ? 
C13 C14 C17 122.8(3) . . ? 
C15 C14 C17 120.2(3) . . ? 
O1 C15 C16 123.5(3) . . ? 
O1 C15 C14 116.2(3) . . ? 
C16 C15 C14 120.3(3) . . ? 
C15 C16 C11 121.9(3) . . ? 
C18 C17 C14 113.9(2) . . ? 
C19 C18 C23 118.3(3) . . ? 
C19 C18 C17 120.9(3) . . ? 
C23 C18 C17 120.9(3) . . ? 
O6 C19 C18 115.5(3) . . ? 
O6 C19 C20 124.3(3) . . ? 
C18 C19 C20 120.3(3) . . ? 
C19 C20 C21 121.6(3) . . ? 
C22 C21 C20 118.0(3) . . ? 
C22 C21 C26 121.2(3) . . ? 
C20 C21 C26 120.7(3) . . ? 
O5 C22 C23 123.5(3) . . ? 
O5 C22 C21 116.0(3) . . ? 
C23 C22 C21 120.5(3) . . ? 
C22 C23 C18 121.3(3) . . ? 
C27 C26 C21 111.6(2) . . ? 
C28 C27 C32 117.4(3) . . ? 
C28 C27 C26 121.9(3) . . ? 
C32 C27 C26 120.6(3) . . ? 
O8 C28 C29 123.5(3) . . ? 
O8 C28 C27 115.6(3) . . ? 
C29 C28 C27 120.9(3) . . ? 
C28 C29 C30 121.5(3) . . ? 
C29 C30 C31 117.9(3) . . ? 
C29 C30 C35 120.2(3) . . ? 
C31 C30 C35 121.9(3) . . ? 
C32 C31 O7 123.9(3) . . ? 
C32 C31 C30 121.1(3) . . ? 
O7 C31 C30 114.9(3) . . ? 
C31 C32 C27 121.2(3) . . ? 
C36 C35 C30 111.6(3) . . ? 
C37 C36 C41 118.0(3) . . ? 
C37 C36 C35 121.8(3) . . ? 
C41 C36 C35 120.1(3) . . ? 
O10 C37 C38 123.8(3) . . ? 
O10 C37 C36 115.6(3) . . ? 
C38 C37 C36 120.6(3) . . ? 
C39 C38 C37 121.2(3) . . ? 
C40 C39 C38 118.6(3) . . ? 
C40 C39 C44 121.1(3) . . ? 
C38 C39 C44 120.3(3) . . ? 
C39 C40 O9 117.0(3) . . ? 
C39 C40 C41 120.8(3) . . ? 
O9 C40 C41 122.2(3) . . ? 
C40 C41 C36 120.7(3) . . ? 
C39 C44 C45 111.6(3) . . ? 
C50 C45 C46 118.7(3) . . ? 
C50 C45 C44 120.4(3) . . ? 
C46 C45 C44 120.8(3) . . ? 
O12 C46 C45 116.7(3) . . ? 
O12 C46 C47 123.4(3) . . ? 
C45 C46 C47 119.9(3) . . ? 
C48 C47 C46 121.5(3) . . ? 
C47 C48 C49 118.6(3) . . ? 
C47 C48 C53 119.2(3) . . ? 
C49 C48 C53 122.1(3) . . ? 
O11 C49 C48 117.0(3) . . ? 
O11 C49 C50 123.3(3) . . ? 
C48 C49 C50 119.7(3) . . ? 
C45 C50 C49 121.5(3) . . ? 
C11 C53 C48 110.9(2) . . ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.369 
_refine_diff_density_min   -0.461 
_refine_diff_density_rms    0.046 



#===END
 
 
data_in-pS-L 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C53 H64 O12 S2' 
_chemical_formula_sum 
 'C53 H64 O12 S2' 
_chemical_formula_weight          957.16 
  
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' 
 'O'  'O'   0.0106   0.0060 
 '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    P2(1)2(1)2(1) 
_symmetry_space_group_name_Hall   'P 2ac 2ab'
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                    12.5757(2) 
_cell_length_b                    18.6738(2) 
_cell_length_c                    41.8847(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      9836.0(2) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9247 
_cell_measurement_theta_min       2.18 
_cell_measurement_theta_max       20.02 
  
_exptl_crystal_description        Block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.23 
_exptl_crystal_size_mid           0.17 
_exptl_crystal_size_min           0.14 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.293 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4080 
_exptl_absorpt_coefficient_mu     0.171 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9617 
_exptl_absorpt_correction_T_max   0.9764 
_exptl_absorpt_process_details    SADABS
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             86670 
_diffrn_reflns_av_R_equivalents   0.0630 
_diffrn_reflns_av_sigmaI/netI     0.0573 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -51 
_diffrn_reflns_limit_l_max        44 
_diffrn_reflns_theta_min          0.97 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              19328 
_reflns_number_gt                 14811 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.01(5) 
_refine_ls_number_reflns          19328 
_refine_ls_number_parameters      1207 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0713 
_refine_ls_R_factor_gt            0.0485 
_refine_ls_wR_factor_ref          0.1291 
_refine_ls_wR_factor_gt           0.1139 
_refine_ls_goodness_of_fit_ref    1.050 
_refine_ls_restrained_S_all       1.050 
_refine_ls_shift/su_max           0.001 
_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 
O1 O 0.13117(16) 0.80529(11) 0.98993(5) 0.0334(5) Uani 1 1 d . . . 
O2 O 0.08997(19) 0.99769(13) 0.91128(6) 0.0510(6) Uani 1 1 d . . . 
O3 O 0.08621(18) 1.18028(12) 0.93557(6) 0.0447(6) Uani 1 1 d . . . 
O4 O 0.20241(19) 1.09340(11) 1.01105(5) 0.0414(6) Uani 1 1 d . . . 
O5 O -0.16456(18) 0.98662(12) 0.97082(5) 0.0440(6) Uani 1 1 d . . . 
O6 O -0.12457(17) 0.71608(11) 0.91790(5) 0.0398(5) Uani 1 1 d . . . 
O7 O -0.21462(17) 0.95688(11) 0.85616(6) 0.0428(6) Uani 1 1 d . . . 
O8 O 0.10298(18) 0.77146(12) 0.81837(5) 0.0432(6) Uani 1 1 d . . . 
O9 O 0.14355(18) 1.05524(12) 0.81576(5) 0.0418(6) Uani 1 1 d . . . 
O10 O 0.46202(18) 0.87477(12) 0.85829(6) 0.0481(6) Uani 1 1 d . . . 
O11 O 0.39823(17) 1.13396(10) 0.90383(5) 0.0324(5) Uani 1 1 d . . . 
O12 O 0.49276(18) 0.89379(12) 0.97598(5) 0.0415(6) Uani 1 1 d . . . 
O13 O 0.60628(16) 0.59687(11) 0.76307(5) 0.0321(5) Uani 1 1 d . . . 
O14 O 0.58662(19) 0.39735(13) 0.85954(5) 0.0486(6) Uani 1 1 d . . . 
O15 O 0.36269(18) 0.44613(13) 0.90818(5) 0.0464(6) Uani 1 1 d . . . 
O16 O 0.27476(16) 0.57620(11) 0.84848(5) 0.0327(5) Uani 1 1 d . . . 
O17 O 0.64983(17) 0.63046(12) 0.87954(5) 0.0410(6) Uani 1 1 d . . . 
O18 O 0.96848(15) 0.55904(12) 0.79378(5) 0.0355(5) Uani 1 1 d . . . 
O19 O 0.88575(19) 0.41646(15) 0.89970(5) 0.0548(7) Uani 1 1 d . . . 
O20 O 0.97129(18) 0.28824(13) 0.78346(5) 0.0443(6) Uani 1 1 d . . . 
O21 O 0.70569(18) 0.19036(12) 0.87606(5) 0.0450(6) Uani 1 1 d . . . 
O22 O 0.55709(18) 0.23567(12) 0.75355(5) 0.0410(6) Uani 1 1 d . . . 
O23 O 0.28752(16) 0.28635(11) 0.85011(5) 0.0349(5) Uani 1 1 d . . . 
O24 O 0.32558(18) 0.43347(12) 0.73572(5) 0.0384(5) Uani 1 1 d . . . 
S1 S 0.17445(7) 0.79049(5) 0.91114(2) 0.0434(2) Uani 1 1 d . . . 
S2 S 0.06594(10) 1.28504(6) 0.99973(3) 0.0681(3) Uani 1 1 d . . . 
S3 S 0.72305(7) 0.44032(5) 0.77375(2) 0.0385(2) Uani 1 1 d . . . 
S4 S 0.21368(7) 0.56712(5) 0.941296(19) 0.0441(2) Uani 1 1 d . . . 
C1 C 0.2162(3) 0.76339(17) 0.97689(7) 0.0381(8) Uani 1 1 d . . . 
H1A H 0.1902 0.7139 0.9736 0.046 Uiso 1 1 calc R . . 
H1B H 0.2743 0.7613 0.9928 0.046 Uiso 1 1 calc R . . 
C2 C 0.2618(3) 0.79053(19) 0.94548(7) 0.0395(8) Uani 1 1 d . . . 
H2A H 0.3248 0.7610 0.9402 0.047 Uiso 1 1 calc R . . 
H2B H 0.2870 0.8402 0.9489 0.047 Uiso 1 1 calc R . . 
C3 C 0.1011(3) 0.87342(18) 0.91412(8) 0.0377(8) Uani 1 1 d . . . 
H3A H 0.0457 0.8737 0.8973 0.045 Uiso 1 1 calc R . . 
H3B H 0.0642 0.8743 0.9350 0.045 Uiso 1 1 calc R . . 
C4 C 0.1647(3) 0.93989(18) 0.91110(8) 0.0416(8) Uani 1 1 d . . . 
H4A H 0.2149 0.9444 0.9292 0.050 Uiso 1 1 calc R . . 
H4B H 0.2057 0.9396 0.8909 0.050 Uiso 1 1 calc R . . 
C5 C 0.1348(3) 1.06346(18) 0.91992(8) 0.0391(8) Uani 1 1 d . . . 
H5A H 0.1880 1.0786 0.9038 0.047 Uiso 1 1 calc R . . 
H5B H 0.1706 1.0595 0.9409 0.047 Uiso 1 1 calc R . . 
C6 C 0.0457(3) 1.1169(2) 0.92164(9) 0.0481(9) Uani 1 1 d . . . 
H6A H 0.0181 1.1271 0.9000 0.058 Uiso 1 1 calc R . . 
H6B H -0.0132 1.0977 0.9348 0.058 Uiso 1 1 calc R . . 
C7 C 0.0099(3) 1.2361(2) 0.93846(10) 0.0579(11) Uani 1 1 d . . . 
H7A H -0.0545 1.2178 0.9494 0.069 Uiso 1 1 calc R . . 
H7B H -0.0110 1.2532 0.9170 0.069 Uiso 1 1 calc R . . 
C8 C 0.0567(3) 1.2964(2) 0.95724(10) 0.0623(11) Uani 1 1 d . . . 
H8A H 0.0138 1.3399 0.9530 0.075 Uiso 1 1 calc R . . 
H8B H 0.1291 1.3057 0.9489 0.075 Uiso 1 1 calc R . . 
C9 C 0.1641(3) 1.21544(18) 1.00419(9) 0.0495(9) Uani 1 1 d . . . 
H9A H 0.2102 1.2148 0.9850 0.059 Uiso 1 1 calc R . . 
H9B H 0.2095 1.2266 1.0229 0.059 Uiso 1 1 calc R . . 
C10 C 0.1159(3) 1.14215(17) 1.00864(8) 0.0425(8) Uani 1 1 d . . . 
H10A H 0.0721 1.1408 1.0283 0.051 Uiso 1 1 calc R . . 
H10B H 0.0702 1.1297 0.9902 0.051 Uiso 1 1 calc R . . 
C11 C 0.2701(2) 0.97633(17) 1.00662(6) 0.0306(7) Uani 1 1 d . . . 
C12 C 0.1816(3) 1.02014(17) 1.00853(7) 0.0332(7) Uani 1 1 d . . . 
C13 C 0.0795(3) 0.99163(17) 1.00789(7) 0.0320(7) Uani 1 1 d . . . 
H13A H 0.0201 1.0224 1.0107 0.038 Uiso 1 1 calc R . . 
C14 C 0.0629(2) 0.91871(17) 1.00315(7) 0.0301(7) Uani 1 1 d . . . 
C15 C 0.1517(2) 0.87578(16) 0.99799(7) 0.0297(7) Uani 1 1 d . . . 
C16 C 0.2528(2) 0.90350(17) 1.00112(6) 0.0295(7) Uani 1 1 d . . . 
H16A H 0.3122 0.8723 0.9995 0.035 Uiso 1 1 calc R . . 
C17 C -0.0485(3) 0.88620(18) 1.00550(7) 0.0378(8) Uani 1 1 d . . . 
H17A H -0.0441 0.8419 1.0184 0.045 Uiso 1 1 calc R . . 
H17B H -0.0948 0.9202 1.0171 0.045 Uiso 1 1 calc R . . 
C18 C -0.1005(2) 0.86823(17) 0.97398(7) 0.0318(7) Uani 1 1 d . . . 
C19 C -0.1573(2) 0.91970(16) 0.95679(8) 0.0342(8) Uani 1 1 d . . . 
C20 C -0.2009(2) 0.90286(17) 0.92735(7) 0.0342(7) Uani 1 1 d . . . 
H20A H -0.2392 0.9384 0.9159 0.041 Uiso 1 1 calc R . . 
C21 C -0.1894(2) 0.83436(17) 0.91421(7) 0.0313(7) Uani 1 1 d . . . 
C22 C -0.1348(2) 0.78318(16) 0.93158(7) 0.0313(7) Uani 1 1 d . . . 
C23 C -0.0928(2) 0.80010(17) 0.96141(7) 0.0321(7) Uani 1 1 d . . . 
H23A H -0.0579 0.7639 0.9734 0.038 Uiso 1 1 calc R . . 
C24 C -0.2318(3) 1.0378(2) 0.95512(10) 0.0559(10) Uani 1 1 d . . . 
H24A H -0.2302 1.0832 0.9669 0.084 Uiso 1 1 calc R . . 
H24B H -0.3048 1.0196 0.9545 0.084 Uiso 1 1 calc R . . 
H24C H -0.2062 1.0456 0.9333 0.084 Uiso 1 1 calc R . . 
C25 C -0.0560(3) 0.66662(17) 0.93290(8) 0.0406(8) Uani 1 1 d . . . 
H25A H -0.0557 0.6217 0.9208 0.061 Uiso 1 1 calc R . . 
H25B H -0.0808 0.6575 0.9547 0.061 Uiso 1 1 calc R . . 
H25C H 0.0162 0.6863 0.9336 0.061 Uiso 1 1 calc R . . 
C26 C -0.2272(2) 0.81875(18) 0.88018(7) 0.0347(7) Uani 1 1 d . . . 
H26A H -0.2423 0.7670 0.8778 0.042 Uiso 1 1 calc R . . 
H26B H -0.2935 0.8456 0.8758 0.042 Uiso 1 1 calc R . . 
C27 C -0.1414(2) 0.84102(15) 0.85673(7) 0.0283(7) Uani 1 1 d . . . 
C28 C -0.1335(2) 0.91242(16) 0.84628(7) 0.0312(7) Uani 1 1 d . . . 
C29 C -0.0488(2) 0.93405(17) 0.82750(7) 0.0332(7) Uani 1 1 d . . . 
H29A H -0.0451 0.9824 0.8205 0.040 Uiso 1 1 calc R . . 
C30 C 0.0307(2) 0.88648(16) 0.81873(6) 0.0289(7) Uani 1 1 d . . . 
C31 C 0.0216(2) 0.81516(16) 0.82856(7) 0.0289(7) Uani 1 1 d . . . 
C32 C -0.0629(2) 0.79327(16) 0.84716(6) 0.0275(7) Uani 1 1 d . . . 
H32A H -0.0675 0.7446 0.8535 0.033 Uiso 1 1 calc R . . 
C33 C -0.2031(4) 1.0307(2) 0.84895(13) 0.0849(16) Uani 1 1 d . . . 
H33A H -0.2647 1.0571 0.8571 0.127 Uiso 1 1 calc R . . 
H33B H -0.1984 1.0370 0.8258 0.127 Uiso 1 1 calc R . . 
H33C H -0.1381 1.0490 0.8590 0.127 Uiso 1 1 calc R . . 
C34 C 0.1047(3) 0.70028(17) 0.82951(9) 0.0481(9) Uani 1 1 d . . . 
H34A H 0.1657 0.6751 0.8202 0.072 Uiso 1 1 calc R . . 
H34B H 0.0389 0.6760 0.8232 0.072 Uiso 1 1 calc R . . 
H34C H 0.1107 0.7002 0.8528 0.072 Uiso 1 1 calc R . . 
C35 C 0.1247(2) 0.91156(17) 0.79918(7) 0.0339(7) Uani 1 1 d . . . 
H35A H 0.1007 0.9498 0.7844 0.041 Uiso 1 1 calc R . . 
H35B H 0.1507 0.8711 0.7860 0.041 Uiso 1 1 calc R . . 
C36 C 0.2158(2) 0.93987(17) 0.81918(6) 0.0297(7) Uani 1 1 d . . . 
C37 C 0.2247(2) 1.01146(16) 0.82663(7) 0.0294(7) Uani 1 1 d . . . 
C38 C 0.3135(2) 1.03700(16) 0.84294(7) 0.0294(7) Uani 1 1 d . . . 
H38A H 0.3192 1.0868 0.8472 0.035 Uiso 1 1 calc R . . 
C39 C 0.3940(2) 0.99126(15) 0.85321(7) 0.0277(7) Uani 1 1 d . . . 
C40 C 0.3813(2) 0.91834(16) 0.84718(7) 0.0315(7) Uani 1 1 d . . . 
C41 C 0.2946(2) 0.89300(16) 0.83031(7) 0.0309(7) Uani 1 1 d . . . 
H41A H 0.2884 0.8431 0.8262 0.037 Uiso 1 1 calc R . . 
C42 C 0.1410(3) 1.12719(18) 0.82492(10) 0.0548(10) Uani 1 1 d . . . 
H42A H 0.0798 1.1508 0.8149 0.082 Uiso 1 1 calc R . . 
H42B H 0.2066 1.1509 0.8180 0.082 Uiso 1 1 calc R . . 
H42C H 0.1347 1.1304 0.8482 0.082 Uiso 1 1 calc R . . 
C43 C 0.4395(3) 0.80254(18) 0.86360(9) 0.0476(9) Uani 1 1 d . . . 
H43A H 0.5035 0.7783 0.8714 0.071 Uiso 1 1 calc R . . 
H43B H 0.4164 0.7803 0.8436 0.071 Uiso 1 1 calc R . . 
H43C H 0.3828 0.7984 0.8796 0.071 Uiso 1 1 calc R . . 
C44 C 0.4895(2) 1.01859(17) 0.87119(7) 0.0311(7) Uani 1 1 d . . . 
H44A H 0.5054 1.0681 0.8642 0.037 Uiso 1 1 calc R . . 
H44B H 0.5518 0.9883 0.8661 0.037 Uiso 1 1 calc R . . 
C45 C 0.4709(2) 1.01796(16) 0.90703(7) 0.0277(7) Uani 1 1 d . . . 
C46 C 0.4228(2) 1.07493(16) 0.92248(7) 0.0274(7) Uani 1 1 d . . . 
C47 C 0.3996(2) 1.07133(16) 0.95482(7) 0.0289(7) Uani 1 1 d . . . 
H47A H 0.3673 1.1112 0.9650 0.035 Uiso 1 1 calc R . . 
C48 C 0.4228(2) 1.01042(17) 0.97259(7) 0.0312(7) Uani 1 1 d . . . 
C49 C 0.4724(2) 0.95351(17) 0.95729(7) 0.0328(7) Uani 1 1 d . . . 
C50 C 0.4966(2) 0.95707(16) 0.92499(7) 0.0312(7) Uani 1 1 d . . . 
H50A H 0.5311 0.9178 0.9149 0.037 Uiso 1 1 calc R . . 
C51 C 0.3661(3) 1.19739(16) 0.91968(8) 0.0382(8) Uani 1 1 d . . . 
H51A H 0.3515 1.2348 0.9039 0.057 Uiso 1 1 calc R . . 
H51B H 0.4230 1.2134 0.9340 0.057 Uiso 1 1 calc R . . 
H51C H 0.3016 1.1879 0.9321 0.057 Uiso 1 1 calc R . . 
C52 C 0.5492(3) 0.8359(2) 0.96165(9) 0.0509(10) Uani 1 1 d . . . 
H52A H 0.5592 0.7976 0.9774 0.076 Uiso 1 1 calc R . . 
H52B H 0.6187 0.8528 0.9542 0.076 Uiso 1 1 calc R . . 
H52C H 0.5084 0.8174 0.9435 0.076 Uiso 1 1 calc R . . 
C53 C 0.3833(2) 1.00497(17) 1.00649(7) 0.0342(7) Uani 1 1 d . . . 
H53A H 0.3852 1.0528 1.0167 0.041 Uiso 1 1 calc R . . 
H53B H 0.4300 0.9725 1.0188 0.041 Uiso 1 1 calc R . . 
C54 C 0.6116(3) 0.54430(16) 0.73823(7) 0.0334(7) Uani 1 1 d . . . 
H54A H 0.6770 0.5528 0.7256 0.040 Uiso 1 1 calc R . . 
H54B H 0.5502 0.5515 0.7238 0.040 Uiso 1 1 calc R . . 
C55 C 0.6115(2) 0.46700(16) 0.74923(7) 0.0320(7) Uani 1 1 d . . . 
H55A H 0.6098 0.4358 0.7301 0.038 Uiso 1 1 calc R . . 
H55B H 0.5453 0.4582 0.7614 0.038 Uiso 1 1 calc R . . 
C56 C 0.6748(3) 0.45318(17) 0.81420(7) 0.0356(7) Uani 1 1 d . . . 
H56A H 0.7362 0.4602 0.8286 0.043 Uiso 1 1 calc R . . 
H56B H 0.6309 0.4972 0.8150 0.043 Uiso 1 1 calc R . . 
C57 C 0.6101(3) 0.39154(18) 0.82593(8) 0.0457(9) Uani 1 1 d . . . 
H57A H 0.5427 0.3894 0.8138 0.055 Uiso 1 1 calc R . . 
H57B H 0.6494 0.3465 0.8220 0.055 Uiso 1 1 calc R . . 
C58 C 0.4942(3) 0.4337(2) 0.86706(8) 0.0511(10) Uani 1 1 d . . . 
H58A H 0.4366 0.4190 0.8523 0.061 Uiso 1 1 calc R . . 
H58B H 0.5056 0.4859 0.8645 0.061 Uiso 1 1 calc R . . 
C59 C 0.4627(3) 0.4177(2) 0.90070(8) 0.0472(9) Uani 1 1 d . . . 
H59A H 0.4613 0.3652 0.9039 0.057 Uiso 1 1 calc R . . 
H59B H 0.5165 0.4379 0.9154 0.057 Uiso 1 1 calc R . . 
C60 C 0.3356(3) 0.4397(2) 0.94059(8) 0.0556(10) Uani 1 1 d . . . 
H60A H 0.3903 0.4637 0.9537 0.067 Uiso 1 1 calc R . . 
H60B H 0.3345 0.3884 0.9465 0.067 Uiso 1 1 calc R . . 
C61 C 0.2297(3) 0.4719(2) 0.94752(8) 0.0511(10) Uani 1 1 d . . . 
H61A H 0.2121 0.4615 0.9701 0.061 Uiso 1 1 calc R . . 
H61B H 0.1763 0.4470 0.9342 0.061 Uiso 1 1 calc R . . 
C62 C 0.1963(2) 0.5712(2) 0.89896(7) 0.0390(8) Uani 1 1 d . . . 
H62A H 0.1761 0.5231 0.8912 0.047 Uiso 1 1 calc R . . 
62B H 0.1366 0.6041 0.8942 0.047 Uiso 1 1 calc R . . 
C63 C 0.2937(2) 0.59619(17) 0.88072(7) 0.0328(7) Uani 1 1 d . . . 
H63A H 0.3024 0.6487 0.8826 0.039 Uiso 1 1 calc R . . 
H63B H 0.3587 0.5726 0.8890 0.039 Uiso 1 1 calc R . . 
C64 C 0.3417(2) 0.55580(15) 0.79672(7) 0.0261(6) Uani 1 1 d . . . 
C65 C 0.3557(2) 0.58691(15) 0.82672(7) 0.0286(7) Uani 1 1 d . . . 
C66 C 0.4463(2) 0.62663(15) 0.83344(7) 0.0284(7) Uani 1 1 d . . . 
H66A H 0.4522 0.6501 0.8535 0.034 Uiso 1 1 calc R . . 
C67 C 0.5285(2) 0.63279(15) 0.81143(7) 0.0272(7) Uani 1 1 d . . . 
C68 C 0.5184(2) 0.59626(15) 0.78274(7) 0.0274(7) Uani 1 1 d . . . 
C69 C 0.4246(2) 0.56179(16) 0.77506(7) 0.0294(7) Uani 1 1 d . . . 
H69A H 0.4167 0.5416 0.7544 0.035 Uiso 1 1 calc R . . 
C70 C 0.6256(2) 0.67939(16) 0.81783(8) 0.0329(7) Uani 1 1 d . . . 
H70A H 0.6430 0.7065 0.7982 0.039 Uiso 1 1 calc R . . 
H70B H 0.6079 0.7145 0.8347 0.039 Uiso 1 1 calc R . . 
C71 C 0.7223(2) 0.63737(15) 0.82804(7) 0.0295(7) Uani 1 1 d . . . 
C72 C 0.7312(2) 0.61130(17) 0.85906(7) 0.0320(7) Uani 1 1 d . . . 
C73 C 0.8176(2) 0.56959(17) 0.86800(7) 0.0344(7) Uani 1 1 d . . . 
H73A H 0.8234 0.5530 0.8894 0.041 Uiso 1 1 calc R . . 
C74 C 0.8973(2) 0.55166(17) 0.84543(7) 0.0323(7) Uani 1 1 d . . . 
C75 C 0.8879(2) 0.57873(16) 0.81479(7) 0.0294(7) Uani 1 1 d . . . 
C76 C 0.8027(2) 0.62083(16) 0.80625(7) 0.0322(7) Uani 1 1 d . . . 
H76A H 0.7985 0.6390 0.7851 0.039 Uiso 1 1 calc R . . 
C77 C 0.6543(3) 0.6040(2) 0.91147(8) 0.0555(10) Uani 1 1 d . . . 
H77A H 0.5927 0.6214 0.9235 0.083 Uiso 1 1 calc R . . 
H77B H 0.7198 0.6208 0.9217 0.083 Uiso 1 1 calc R . . 
H77C H 0.6537 0.5515 0.9112 0.083 Uiso 1 1 calc R . . 
C78 C 0.9606(3) 0.5842(2) 0.76189(8) 0.0514(10) Uani 1 1 d . . . 
H78A H 1.0218 0.5671 0.7496 0.077 Uiso 1 1 calc R . . 
H78B H 0.9598 0.6367 0.7619 0.077 Uiso 1 1 calc R . . 
H78C H 0.8949 0.5662 0.7522 0.077 Uiso 1 1 calc R . . 
C79 C 0.9862(2) 0.50147(18) 0.85473(8) 0.0388(8) Uani 1 1 d . . . 
H79A H 1.0513 0.5147 0.8429 0.047 Uiso 1 1 calc R . . 
H79B H 1.0011 0.5070 0.8778 0.047 Uiso 1 1 calc R . . 
C80 C 0.9593(2) 0.42428(18) 0.84785(7) 0.0331(7) Uani 1 1 d . . . 
C81 C 0.9060(2) 0.38342(19) 0.87048(7) 0.0372(8) Uani 1 1 d . . . 
C82 C 0.8763(3) 0.31416(19) 0.86403(8) 0.0400(8) Uani 1 1 d . . . 
H82A H 0.8399 0.2875 0.8800 0.048 Uiso 1 1 calc R . . 
C83 C 0.8977(2) 0.28220(18) 0.83505(8) 0.0368(8) Uani 1 1 d . . . 
C84 C 0.9521(2) 0.32238(18) 0.81196(8) 0.0347(7) Uani 1 1 d . . . 
C85 C 0.9813(2) 0.39225(17) 0.81872(7) 0.0322(7) Uani 1 1 d . . . 
H85A H 1.0176 0.4192 0.8029 0.039 Uiso 1 1 calc R . . 
C86 C 0.7936(3) 0.3937(2) 0.91622(8) 0.0581(11) Uani 1 1 d . . . 
H86A H 0.7872 0.4205 0.9363 0.087 Uiso 1 1 calc R . . 
H86B H 0.7990 0.3424 0.9209 0.087 Uiso 1 1 calc R . . 
H86C H 0.7307 0.4026 0.9030 0.087 Uiso 1 1 calc R . . 
C87 C 1.0381(3) 0.3230(2) 0.76102(8) 0.0511(10) Uani 1 1 d . . . 
H87A H 1.0451 0.2930 0.7419 0.077 Uiso 1 1 calc R . . 
H87B H 1.1085 0.3306 0.7705 0.077 Uiso 1 1 calc R . . 
H87C H 1.0070 0.3692 0.7551 0.077 Uiso 1 1 calc R . . 
C88 C 0.8586(2) 0.20715(18) 0.82828(9) 0.0429(8) Uani 1 1 d . . . 
H88A H 0.8734 0.1761 0.8469 0.051 Uiso 1 1 calc R . . 
H88B H 0.8972 0.1874 0.8096 0.051 Uiso 1 1 calc R . . 
C89 C 0.7403(2) 0.20753(16) 0.82149(8) 0.0339(7) Uani 1 1 d . . . 
C90 C 0.6651(3) 0.20140(16) 0.84585(8) 0.0349(7) Uani 1 1 d . . . 
C91 C 0.5576(2) 0.20475(15) 0.83892(7) 0.0314(7) Uani 1 1 d . . . 
H91A H 0.5075 0.1996 0.8557 0.038 Uiso 1 1 calc R . . 
C92 C 0.5211(2) 0.21548(15) 0.80786(7) 0.0287(7) Uani 1 1 d . . . 
C93 C 0.5963(3) 0.22297(15) 0.78370(7) 0.0317(7) Uani 1 1 d . . . 
C94 C 0.7048(3) 0.21778(16) 0.79066(8) 0.0361(8) Uani 1 1 d . . . 
H94A H 0.7551 0.2214 0.7738 0.043 Uiso 1 1 calc R . . 
C95 C 0.6397(3) 0.2058(2) 0.90244(8) 0.0535(10) Uani 1 1 d . . . 
H95A H 0.6783 0.1959 0.9223 0.080 Uiso 1 1 calc R . . 
H95B H 0.5758 0.1758 0.9015 0.080 Uiso 1 1 calc R . . 
H95C H 0.6191 0.2564 0.9019 0.080 Uiso 1 1 calc R . . 
C96 C 0.6326(3) 0.2537(2) 0.72945(8) 0.0530(10) Uani 1 1 d . . . 
H96A H 0.5956 0.2614 0.7091 0.079 Uiso 1 1 calc R . . 
H96B H 0.6838 0.2145 0.7271 0.079 Uiso 1 1 calc R . . 
H96C H 0.6702 0.2975 0.7356 0.079 Uiso 1 1 calc R . . 
C97 C 0.4029(2) 0.21646(16) 0.80052(8) 0.0339(7) Uani 1 1 d . . . 
H97A H 0.3650 0.1909 0.8178 0.041 Uiso 1 1 calc R . . 
H97B H 0.3907 0.1896 0.7805 0.041 Uiso 1 1 calc R . . 
C98 C 0.3541(2) 0.29077(15) 0.79699(7) 0.0273(6) Uani 1 1 d . . . 
C99 C 0.3011(2) 0.32449(16) 0.82200(7) 0.0286(7) Uani 1 1 d . . . 
C100 C 0.2641(2) 0.39466(16) 0.81838(7) 0.0276(7) Uani 1 1 d . . . 
H10C H 0.2302 0.4174 0.8359 0.033 Uiso 1 1 calc R . . 
C101 C 0.2756(2) 0.43190(16) 0.79002(7) 0.0282(6) Uani 1 1 d . . . 
C102 C 0.3213(2) 0.39561(15) 0.76426(7) 0.0269(7) Uani 1 1 d . . . 
C103 C 0.3607(2) 0.32694(16) 0.76803(7) 0.0312(7) Uani 1 1 d . . . 
H10D H 0.3933 0.3039 0.7503 0.037 Uiso 1 1 calc R . . 
C104 C 0.1996(3) 0.3061(2) 0.86934(7) 0.0424(9) Uani 1 1 d . . . 
H10E H 0.1978 0.2758 0.8885 0.064 Uiso 1 1 calc R . . 
H10F H 0.1337 0.2997 0.8572 0.064 Uiso 1 1 calc R . . 
H10G H 0.2066 0.3564 0.8757 0.064 Uiso 1 1 calc R . . 
C105 C 0.3596(3) 0.3951(2) 0.70796(7) 0.0521(10) Uani 1 1 d . . . 
H10H H 0.3592 0.4273 0.6895 0.078 Uiso 1 1 calc R . . 
H10I H 0.3111 0.3550 0.7040 0.078 Uiso 1 1 calc R . . 
H10J H 0.4317 0.3768 0.7114 0.078 Uiso 1 1 calc R . . 
C106 C 0.2462(2) 0.51023(16) 0.78822(7) 0.0304(7) Uani 1 1 d . . . 
H10K H 0.1873 0.5204 0.8032 0.037 Uiso 1 1 calc R . . 
H10L H 0.2219 0.5220 0.7664 0.037 Uiso 1 1 calc R . . 
  
  
_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 
O1 C15 1.383(4) . ? 
O1 C1 1.433(4) . ? 
O2 C5 1.399(4) . ? 
O2 C4 1.431(4) . ? 
O3 C6 1.414(4) . ? 
O3 C7 1.421(4) . ? 
O4 C12 1.397(4) . ? 
O4 C10 1.422(4) . ? 
O5 C19 1.384(4) . ? 
O5 C24 1.436(4) . ? 
O6 C22 1.384(4) . ? 
O6 C25 1.411(4) . ? 
O7 C28 1.379(4) . ? 
O7 C33 1.419(4) . ? 
O8 C31 1.377(4) . ? 
O8 C34 1.409(4) . ? 
O9 C37 1.384(4) . ? 
O9 C42 1.398(4) . ? 
O10 C40 1.382(4) . ? 
O10 C43 1.396(4) . ? 
O11 C46 1.386(3) . ? 
O11 C51 1.417(4) . ? 
O12 C49 1.386(4) . ? 
O12 C52 1.426(4) . ? 
O13 C68 1.379(3) . ? 
O13 C54 1.432(3) . ? 
O14 C58 1.382(4) . ? 
O14 C57 1.443(4) . ? 
O15 C59 1.401(4) . ? 
O15 C60 1.405(4) . ? 
O16 C65 1.381(3) . ? 
O16 C63 1.421(3) . ? 
O17 C72 1.382(4) . ? 
O17 C77 1.427(4) . ? 
O18 C75 1.391(3) . ? 
O18 C78 1.420(4) . ? 
O19 C81 1.394(4) . ? 
O19 C86 1.415(4) . ? 
O20 C84 1.375(4) . ? 
O20 C87 1.418(4) . ? 
O21 C90 1.380(4) . ? 
O21 C95 1.412(4) . ? 
O22 C93 1.376(4) . ? 
O22 C96 1.426(4) . ? 
O23 C99 1.387(3) . ? 
O23 C104 1.416(4) . ? 
O24 C102 1.390(3) . ? 
O24 C105 1.431(4) . ? 
S1 C3 1.807(3) . ? 
S1 C2 1.810(3) . ? 
S2 C8 1.796(4) . ? 
S2 C9 1.803(4) . ? 
S3 C55 1.808(3) . ? 
S3 C56 1.816(3) . ? 
S4 C62 1.788(3) . ? 
S4 C61 1.808(4) . ? 
C1 C2 1.522(4) . ? 
C3 C4 1.482(5) . ? 
C5 C6 1.503(5) . ? 
C7 C8 1.495(6) . ? 
C9 C10 1.509(5) . ? 
C11 C12 1.383(4) . ? 
C11 C16 1.396(4) . ? 
C11 C53 1.522(4) . ? 
C12 C13 1.391(4) . ? 
C13 C14 1.392(4) . ? 
C14 C15 1.391(4) . ? 
C14 C17 1.530(4) . ? 
C15 C16 1.379(4) . ? 
C17 C18 1.511(4) . ? 
C18 C23 1.380(4) . ? 
C18 C19 1.397(4) . ? 
C19 C20 1.386(4) . ? 
C20 C21 1.400(4) . ? 
C21 C22 1.384(4) . ? 
C21 C26 1.530(4) . ? 
C22 C23 1.393(4) . ? 
C26 C27 1.517(4) . ? 
C27 C32 1.389(4) . ? 
C27 C28 1.407(4) . ? 
C28 C29 1.384(4) . ? 
C29 C30 1.387(4) . ? 
C30 C31 1.399(4) . ? 
C30 C35 1.512(4) . ? 
C31 C32 1.379(4) . ? 
C35 C36 1.515(4) . ? 
C36 C37 1.377(4) . ? 
C36 C41 1.402(4) . ? 
C37 C38 1.393(4) . ? 
C38 C39 1.393(4) . ? 
C39 C40 1.394(4) . ? 
C39 C44 1.506(4) . ? 
C40 C41 1.382(4) . ? 
C44 C45 1.519(4) . ? 
C45 C46 1.384(4) . ? 
C45 C50 1.401(4) . ? 
C46 C47 1.387(4) . ? 
C47 C48 1.390(4) . ? 
C48 C49 1.389(4) . ? 
C48 C53 1.507(4) . ? 
C49 C50 1.389(4) . ? 
C54 C55 1.515(4) . ? 
C56 C57 1.492(4) . ? 
C58 C59 1.494(5) . ? 
C60 C61 1.490(5) . ? 
C62 C63 1.517(4) . ? 
C64 C69 1.387(4) . ? 
C64 C65 1.396(4) . ? 
C64 C106 1.514(4) . ? 
C65 C66 1.388(4) . ? 
C66 C67 1.390(4) . ? 
C67 C68 1.388(4) . ? 
C67 C70 1.523(4) . ? 
C68 C69 1.382(4) . ? 
C70 C71 1.509(4) . ? 
C71 C72 1.392(4) . ? 
C71 C76 1.397(4) . ? 
C72 C73 1.389(4) . ? 
C73 C74 1.417(4) . ? 
C74 C75 1.385(4) . ? 
C74 C79 1.509(4) . ? 
C75 C76 1.377(4) . ? 
C79 C80 1.508(5) . ? 
C80 C85 1.387(4) . ? 
C80 C81 1.389(4) . ? 
C81 C82 1.373(5) . ? 
C82 C83 1.379(5) . ? 
C83 C84 1.402(4) . ? 
C83 C88 1.512(5) . ? 
C84 C85 1.385(5) . ? 
C88 C89 1.516(4) . ? 
C89 C94 1.380(4) . ? 
C89 C90 1.396(4) . ? 
C90 C91 1.384(4) . ? 
C91 C92 1.394(4) . ? 
C92 C93 1.392(4) . ? 
C92 C97 1.518(4) . ? 
C93 C94 1.399(5) . ? 
C97 C98 1.524(4) . ? 
C98 C103 1.391(4) . ? 
C98 C99 1.392(4) . ? 
C99 C100 1.399(4) . ? 
C100 C101 1.384(4) . ? 
C101 C102 1.398(4) . ? 
C101 C106 1.510(4) . ? 
C102 C103 1.384(4) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C15 O1 C1 118.3(2) . . ? 
C5 O2 C4 113.5(2) . . ? 
C6 O3 C7 113.9(3) . . ? 
C12 O4 C10 118.6(3) . . ? 
C19 O5 C24 116.5(3) . . ? 
C22 O6 C25 117.7(2) . . ? 
C28 O7 C33 116.4(3) . . ? 
C31 O8 C34 117.9(3) . . ? 
C37 O9 C42 119.6(3) . . ? 
C40 O10 C43 118.3(3) . . ? 
C46 O11 C51 117.7(2) . . ? 
C49 O12 C52 117.7(3) . . ? 
C68 O13 C54 117.8(2) . . ? 
C58 O14 C57 115.6(3) . . ? 
C59 O15 C60 113.7(3) . . ? 
C65 O16 C63 117.7(2) . . ? 
C72 O17 C77 117.5(3) . . ? 
C75 O18 C78 117.2(2) . . ? 
C81 O19 C86 116.5(3) . . ? 
C84 O20 C87 117.9(3) . . ? 
C90 O21 C95 118.0(3) . . ? 
C93 O22 C96 116.9(3) . . ? 
C99 O23 C104 116.5(2) . . ? 
C102 O24 C105 117.1(3) . . ? 
C3 S1 C2 104.76(16) . . ? 
C8 S2 C9 103.44(18) . . ? 
C55 S3 C56 103.55(15) . . ? 
C62 S4 C61 101.47(17) . . ? 
O1 C1 C2 115.4(3) . . ? 
C1 C2 S1 117.3(2) . . ? 
C4 C3 S1 115.9(2) . . ? 
O2 C4 C3 106.1(3) . . ? 
O2 C5 C6 107.1(3) . . ? 
O3 C6 C5 107.9(3) . . ? 
O3 C7 C8 109.4(3) . . ? 
C7 C8 S2 117.2(3) . . ? 
C10 C9 S2 113.0(3) . . ? 
O4 C10 C9 106.4(3) . . ? 
C12 C11 C16 117.4(3) . . ? 
C12 C11 C53 123.0(3) . . ? 
C16 C11 C53 119.2(3) . . ? 
C11 C12 C13 121.0(3) . . ? 
C11 C12 O4 115.7(3) . . ? 
C13 C12 O4 123.3(3) . . ? 
C12 C13 C14 121.0(3) . . ? 
C15 C14 C13 117.8(3) . . ? 
C15 C14 C17 121.1(3) . . ? 
C13 C14 C17 121.1(3) . . ? 
C16 C15 O1 123.5(3) . . ? 
C16 C15 C14 120.6(3) . . ? 
O1 C15 C14 115.9(3) . . ? 
C15 C16 C11 121.6(3) . . ? 
C18 C17 C14 115.4(2) . . ? 
C23 C18 C19 118.3(3) . . ? 
C23 C18 C17 120.5(3) . . ? 
C19 C18 C17 121.3(3) . . ? 
O5 C19 C20 123.8(3) . . ? 
O5 C19 C18 115.9(3) . . ? 
C20 C19 C18 120.3(3) . . ? 
C19 C20 C21 121.1(3) . . ? 
C22 C21 C20 118.4(3) . . ? 
C22 C21 C26 120.8(3) . . ? 
C20 C21 C26 120.5(3) . . ? 
C21 C22 O6 117.0(3) . . ? 
C21 C22 C23 120.2(3) . . ? 
O6 C22 C23 122.8(3) . . ? 
C18 C23 C22 121.6(3) . . ? 
C27 C26 C21 109.3(2) . . ? 
C32 C27 C28 117.9(3) . . ? 
C32 C27 C26 121.1(3) . . ? 
C28 C27 C26 120.8(3) . . ? 
O7 C28 C29 124.3(3) . . ? 
O7 C28 C27 115.1(3) . . ? 
C29 C28 C27 120.5(3) . . ? 
C28 C29 C30 121.2(3) . . ? 
C29 C30 C31 118.2(3) . . ? 
C29 C30 C35 120.6(3) . . ? 
C31 C30 C35 121.2(3) . . ? 
O8 C31 C32 124.9(3) . . ? 
O8 C31 C30 114.3(3) . . ? 
C32 C31 C30 120.8(3) . . ? 
C31 C32 C27 121.3(3) . . ? 
C30 C35 C36 113.6(2) . . ? 
C37 C36 C41 118.3(3) . . ? 
C37 C36 C35 121.7(3) . . ? 
C41 C36 C35 120.1(3) . . ? 
C36 C37 O9 116.1(3) . . ? 
C36 C37 C38 120.5(3) . . ? 
O9 C37 C38 123.3(3) . . ? 
C37 C38 C39 121.6(3) . . ? 
C38 C39 C40 117.3(3) . . ? 
C38 C39 C44 121.8(3) . . ? 
C40 C39 C44 120.9(3) . . ? 
O10 C40 C41 123.4(3) . . ? 
O10 C40 C39 115.4(3) . . ? 
C41 C40 C39 121.2(3) . . ? 
C40 C41 C36 120.9(3) . . ? 
C39 C44 C45 111.6(2) . . ? 
C46 C45 C50 118.3(3) . . ? 
C46 C45 C44 121.6(3) . . ? 
C50 C45 C44 120.1(3) . . ? 
C45 C46 O11 116.4(3) . . ? 
C45 C46 C47 120.8(3) . . ? 
O11 C46 C47 122.8(3) . . ? 
C46 C47 C48 121.2(3) . . ? 
C49 C48 C47 118.3(3) . . ? 
C49 C48 C53 122.0(3) . . ? 
C47 C48 C53 119.4(3) . . ? 
O12 C49 C50 123.2(3) . . ? 
O12 C49 C48 116.0(3) . . ? 
C50 C49 C48 120.8(3) . . ? 
C49 C50 C45 120.7(3) . . ? 
C48 C53 C11 109.6(2) . . ? 
O13 C54 C55 115.6(2) . . ? 
C54 C55 S3 115.8(2) . . ? 
C57 C56 S3 112.8(2) . . ? 
O14 C57 C56 112.0(3) . . ? 
O14 C58 C59 109.8(3) . . ? 
O15 C59 C58 111.9(3) . . ? 
O15 C60 C61 111.8(3) . . ? 
C60 C61 S4 118.0(3) . . ? 
C63 C62 S4 114.4(2) . . ? 
O16 C63 C62 105.2(2) . . ? 
C69 C64 C65 117.4(3) . . ? 
C69 C64 C106 119.2(3) . . ? 
C65 C64 C106 123.1(3) . . ? 
O16 C65 C66 123.3(3) . . ? 
O16 C65 C64 116.1(3) . . ? 
C66 C65 C64 120.6(3) . . ? 
C65 C66 C67 121.3(3) . . ? 
C68 C67 C66 117.7(3) . . ? 
C68 C67 C70 120.5(3) . . ? 
C66 C67 C70 121.8(3) . . ? 
O13 C68 C69 123.3(3) . . ? 
O13 C68 C67 116.1(3) . . ? 
C69 C68 C67 120.6(3) . . ? 
C68 C69 C64 121.8(3) . . ? 
C71 C70 C67 113.5(2) . . ? 
C72 C71 C76 118.3(3) . . ? 
C72 C71 C70 120.7(3) . . ? 
C76 C71 C70 120.9(3) . . ? 
O17 C72 C73 123.9(3) . . ? 
O17 C72 C71 115.4(3) . . ? 
C73 C72 C71 120.7(3) . . ? 
C72 C73 C74 120.4(3) . . ? 
C75 C74 C73 118.2(3) . . ? 
C75 C74 C79 121.9(3) . . ? 
C73 C74 C79 119.9(3) . . ? 
C76 C75 C74 121.0(3) . . ? 
C76 C75 O18 123.6(3) . . ? 
C74 C75 O18 115.3(3) . . ? 
C75 C76 C71 121.4(3) . . ? 
C80 C79 C74 112.2(2) . . ? 
C85 C80 C81 117.4(3) . . ? 
C85 C80 C79 122.4(3) . . ? 
C81 C80 C79 120.2(3) . . ? 
C82 C81 C80 121.0(3) . . ? 
C82 C81 O19 122.7(3) . . ? 
C80 C81 O19 116.4(3) . . ? 
C81 C82 C83 121.8(3) . . ? 
C82 C83 C84 118.1(3) . . ? 
C82 C83 C88 120.2(3) . . ? 
C84 C83 C88 121.7(3) . . ? 
O20 C84 C85 124.6(3) . . ? 
O20 C84 C83 115.9(3) . . ? 
C85 C84 C83 119.5(3) . . ? 
C84 C85 C80 122.2(3) . . ? 
C83 C88 C89 110.5(3) . . ? 
C94 C89 C90 118.5(3) . . ? 
C94 C89 C88 119.6(3) . . ? 
C90 C89 C88 121.9(3) . . ? 
O21 C90 C91 124.1(3) . . ? 
O21 C90 C89 115.6(3) . . ? 
C91 C90 C89 120.3(3) . . ? 
C90 C91 C92 121.6(3) . . ? 
C93 C92 C91 118.0(3) . . ? 
C93 C92 C97 121.1(3) . . ? 
C91 C92 C97 120.9(3) . . ? 
O22 C93 C92 116.2(3) . . ? 
O22 C93 C94 123.5(3) . . ? 
C92 C93 C94 120.3(3) . . ? 
C89 C94 C93 121.3(3) . . ? 
C92 C97 C98 115.1(2) . . ? 
C103 C98 C99 117.7(3) . . ? 
C103 C98 C97 120.2(3) . . ? 
C99 C98 C97 122.1(3) . . ? 
O23 C99 C98 117.7(3) . . ? 
O23 C99 C100 122.2(3) . . ? 
C98 C99 C100 120.1(3) . . ? 
C101 C100 C99 121.9(3) . . ? 
C100 C101 C102 117.5(3) . . ? 
C100 C101 C106 120.3(3) . . ? 
C102 C101 C106 122.1(3) . . ? 
C103 C102 O24 123.8(3) . . ? 
C103 C102 C101 120.6(3) . . ? 
O24 C102 C101 115.7(3) . . ? 
C102 C103 C98 121.9(3) . . ? 
C101 C106 C64 109.8(2) . . ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.903 
_refine_diff_density_min   -0.374 
_refine_diff_density_rms    0.050 


#===END

 
data_in-pR-L
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C53 H64 O12 S2'  
_chemical_formula_sum 
 'C53 H64 O12 S2' 
_chemical_formula_weight          957.16 
  
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' 
 'O'  'O'   0.0106   0.0060 
 '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    P2(1)2(1)2(1) 
_symmetry_space_group_name_Hall   'P 2ac 2ab'  
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                    12.5633(2) 
_cell_length_b                    18.6928(3) 
_cell_length_c                    41.9876(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      9860.5(3) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9980 
_cell_measurement_theta_min       2.18 
_cell_measurement_theta_max       21.30 
  
_exptl_crystal_description        Plate 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.22 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.290 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4080 
_exptl_absorpt_coefficient_mu     0.171 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9634 
_exptl_absorpt_correction_T_max   0.9932 
_exptl_absorpt_process_details    SADABS
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             165928 
_diffrn_reflns_av_R_equivalents   0.1785 
_diffrn_reflns_av_sigmaI/netI     0.1355 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -51 
_diffrn_reflns_limit_l_max        51 
_diffrn_reflns_theta_min          0.97 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              19384 
_reflns_number_gt                 10119 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.05(7) 
_refine_ls_number_reflns          19384 
_refine_ls_number_parameters      1207 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1154 
_refine_ls_R_factor_gt            0.0552 
_refine_ls_wR_factor_ref          0.1306 
_refine_ls_wR_factor_gt           0.1135 
_refine_ls_goodness_of_fit_ref    1.002 
_refine_ls_restrained_S_all       1.002 
_refine_ls_shift/su_max           0.001 
_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 
O1 O 0.6293(2) 0.30522(15) 0.01015(7) 0.0396(8) Uani 1 1 d . . . 
O2 O 0.5890(2) 0.49679(18) 0.08856(8) 0.0562(9) Uani 1 1 d . . . 
O3 O 0.5854(2) 0.67916(18) 0.06450(7) 0.0530(9) Uani 1 1 d . . . 
O4 O 0.7006(2) 0.59272(16) -0.01101(6) 0.0469(8) Uani 1 1 d . . . 
O5 O 0.3339(2) 0.48634(17) 0.02948(7) 0.0497(9) Uani 1 1 d . . . 
O6 O 0.3754(2) 0.21647(16) 0.08224(7) 0.0439(8) Uani 1 1 d . . . 
O7 O 0.2851(2) 0.45716(15) 0.14422(7) 0.0443(8) Uani 1 1 d . . . 
O8 O 0.6028(2) 0.27152(15) 0.18162(7) 0.0444(8) Uani 1 1 d . . . 
O9 O 0.6436(2) 0.55455(15) 0.18414(7) 0.0433(8) Uani 1 1 d . . . 
O10 O 0.9624(2) 0.37468(16) 0.14110(7) 0.0470(8) Uani 1 1 d . . . 
O11 O 0.8981(2) 0.63354(14) 0.09579(6) 0.0356(7) Uani 1 1 d . . . 
O12 O 0.9906(2) 0.39356(16) 0.02402(7) 0.0454(8) Uani 1 1 d . . . 
O13 O 0.1066(2) 1.09622(14) 0.23694(6) 0.0355(7) Uani 1 1 d . . . 
O14 O 0.0865(3) 0.89780(17) 0.14056(7) 0.0527(9) Uani 1 1 d . . . 
O15 O -0.1364(2) 0.94557(17) 0.09211(7) 0.0539(9) Uani 1 1 d . . . 
O16 O -0.2261(2) 1.07562(14) 0.15176(6) 0.0370(7) Uani 1 1 d . . . 
O17 O 0.1495(2) 1.13079(16) 0.12080(7) 0.0441(8) Uani 1 1 d . . . 
O18 O 0.4687(2) 1.05840(15) 0.20602(6) 0.0383(7) Uani 1 1 d . . . 
O19 O 0.3857(3) 0.91736(18) 0.10002(7) 0.0581(9) Uani 1 1 d . . . 
O20 O 0.4707(2) 0.78771(16) 0.21586(7) 0.0471(8) Uani 1 1 d . . . 
O21 O 0.2055(2) 0.69061(16) 0.12356(7) 0.0487(8) Uani 1 1 d . . . 
O22 O 0.0583(2) 0.73490(15) 0.24620(7) 0.0440(8) Uani 1 1 d . . . 
O23 O -0.2118(2) 0.78568(15) 0.15029(6) 0.0393(7) Uani 1 1 d . . . 
O24 O -0.1743(2) 0.93231(15) 0.26437(6) 0.0424(8) Uani 1 1 d . . . 
S1 S 0.67450(10) 0.29042(7) 0.08879(3) 0.0519(4) Uani 1 1 d . . . 
S2 S 0.56444(14) 0.78434(8) 0.00045(4) 0.0817(5) Uani 1 1 d . . . 
S3 S 0.22374(9) 0.93978(6) 0.22638(3) 0.0425(3) Uani 1 1 d . . . 
S4 S -0.28563(10) 1.06742(7) 0.05931(3) 0.0544(4) Uani 1 1 d . . . 
C1 C 0.7144(4) 0.2629(2) 0.02268(10) 0.0450(12) Uani 1 1 d . . . 
H1A H 0.7718 0.2605 0.0066 0.054 Uiso 1 1 calc R . . 
H1B H 0.6880 0.2136 0.0261 0.054 Uiso 1 1 calc R . . 
C2 C 0.7622(3) 0.2907(3) 0.05431(10) 0.0478(12) Uani 1 1 d . . . 
H2A H 0.7871 0.3403 0.0508 0.057 Uiso 1 1 calc R . . 
H2B H 0.8254 0.2613 0.0594 0.057 Uiso 1 1 calc R . . 
C3 C 0.6014(3) 0.3726(2) 0.08619(10) 0.0445(12) Uani 1 1 d . . . 
H3A H 0.5636 0.3735 0.0655 0.053 Uiso 1 1 calc R . . 
H3B H 0.5467 0.3727 0.1032 0.053 Uiso 1 1 calc R . . 
C4 C 0.6648(3) 0.4396(2) 0.08903(11) 0.0447(12) Uani 1 1 d . . . 
H4A H 0.7057 0.4400 0.1092 0.054 Uiso 1 1 calc R . . 
H4B H 0.7152 0.4441 0.0710 0.054 Uiso 1 1 calc R . . 
C5 C 0.6332(3) 0.5628(2) 0.07996(10) 0.0450(12) Uani 1 1 d . . . 
H5A H 0.6689 0.5591 0.0590 0.054 Uiso 1 1 calc R . . 
H5B H 0.6862 0.5782 0.0960 0.054 Uiso 1 1 calc R . . 
C6 C 0.5434(4) 0.6152(3) 0.07836(11) 0.0518(14) Uani 1 1 d . . . 
H6A H 0.4848 0.5960 0.0651 0.062 Uiso 1 1 calc R . . 
H6B H 0.5154 0.6251 0.1000 0.062 Uiso 1 1 calc R . . 
C7 C 0.5080(4) 0.7342(3) 0.06179(13) 0.0693(17) Uani 1 1 d . . . 
H7A H 0.4860 0.7505 0.0832 0.083 Uiso 1 1 calc R . . 
H7B H 0.4444 0.7159 0.0505 0.083 Uiso 1 1 calc R . . 
C8 C 0.5563(5) 0.7957(3) 0.04339(13) 0.0720(17) Uani 1 1 d . . . 
H8A H 0.6291 0.8042 0.0516 0.086 Uiso 1 1 calc R . . 
H8B H 0.5140 0.8392 0.0478 0.086 Uiso 1 1 calc R . . 
C9 C 0.6624(4) 0.7152(2) -0.00417(12) 0.0564(14) Uani 1 1 d . . . 
H9A H 0.7075 0.7264 -0.0228 0.068 Uiso 1 1 calc R . . 
H9B H 0.7089 0.7146 0.0149 0.068 Uiso 1 1 calc R . . 
C10 C 0.6147(4) 0.6423(2) -0.00854(11) 0.0493(13) Uani 1 1 d . . . 
H10A H 0.5690 0.6300 0.0099 0.059 Uiso 1 1 calc R . . 
H10B H 0.5708 0.6410 -0.0281 0.059 Uiso 1 1 calc R . . 
C11 C 0.7682(4) 0.4757(2) -0.00632(9) 0.0340(11) Uani 1 1 d . . . 
C12 C 0.6799(4) 0.5193(2) -0.00860(9) 0.0366(11) Uani 1 1 d . . . 
C13 C 0.5782(4) 0.4909(2) -0.00756(9) 0.0362(11) Uani 1 1 d . . . 
H13A H 0.5187 0.5218 -0.0101 0.043 Uiso 1 1 calc R . . 
C14 C 0.5614(3) 0.4182(2) -0.00287(9) 0.0319(10) Uani 1 1 d . . . 
C15 C 0.6507(4) 0.3760(2) 0.00204(9) 0.0352(11) Uani 1 1 d . . . 
C16 C 0.7512(3) 0.4038(2) -0.00111(9) 0.0344(11) Uani 1 1 d . . . 
H16A H 0.8107 0.3726 0.0003 0.041 Uiso 1 1 calc R . . 
C17 C 0.4502(3) 0.3864(2) -0.00483(10) 0.0420(12) Uani 1 1 d . . . 
H17A H 0.4040 0.4204 -0.0164 0.050 Uiso 1 1 calc R . . 
H17B H 0.4539 0.3420 -0.0176 0.050 Uiso 1 1 calc R . . 
C18 C 0.3980(3) 0.3689(3) 0.02660(10) 0.0360(11) Uani 1 1 d . . . 
C19 C 0.3414(3) 0.4197(2) 0.04352(11) 0.0373(11) Uani 1 1 d . . . 
C20 C 0.2985(3) 0.4029(2) 0.07316(11) 0.0373(11) Uani 1 1 d . . . 
H20A H 0.2606 0.4383 0.0847 0.045 Uiso 1 1 calc R . . 
C21 C 0.3108(3) 0.3348(2) 0.08602(10) 0.0308(10) Uani 1 1 d . . . 
C22 C 0.3649(3) 0.2837(2) 0.06897(10) 0.0343(11) Uani 1 1 d . . . 
C23 C 0.4070(3) 0.3004(2) 0.03882(10) 0.0349(11) Uani 1 1 d . . . 
H23A H 0.4420 0.2644 0.0268 0.042 Uiso 1 1 calc R . . 
C24 C 0.2666(4) 0.5375(3) 0.04509(13) 0.0613(15) Uani 1 1 d . . . 
H24A H 0.2676 0.5826 0.0332 0.092 Uiso 1 1 calc R . . 
H24B H 0.2926 0.5458 0.0668 0.092 Uiso 1 1 calc R . . 
H24C H 0.1936 0.5191 0.0459 0.092 Uiso 1 1 calc R . . 
C25 C 0.4438(4) 0.1665(2) 0.06749(11) 0.0472(13) Uani 1 1 d . . . 
H25A H 0.4435 0.1218 0.0797 0.071 Uiso 1 1 calc R . . 
H25B H 0.5163 0.1859 0.0668 0.071 Uiso 1 1 calc R . . 
H25C H 0.4191 0.1573 0.0457 0.071 Uiso 1 1 calc R . . 
C26 C 0.2725(3) 0.3192(2) 0.11998(10) 0.0361(11) Uani 1 1 d . . . 
H26A H 0.2060 0.3459 0.1243 0.043 Uiso 1 1 calc R . . 
H26B H 0.2574 0.2675 0.1223 0.043 Uiso 1 1 calc R . . 
C27 C 0.3583(3) 0.3416(2) 0.14367(10) 0.0297(10) Uani 1 1 d . . . 
C28 C 0.3658(3) 0.4117(2) 0.15368(10) 0.0337(11) Uani 1 1 d . . . 
C29 C 0.4510(3) 0.4338(2) 0.17221(10) 0.0349(11) Uani 1 1 d . . . 
H29A H 0.4548 0.4823 0.1789 0.042 Uiso 1 1 calc R . . 
C30 C 0.5306(3) 0.3867(2) 0.18111(9) 0.0301(10) Uani 1 1 d . . . 
C31 C 0.5220(3) 0.3152(2) 0.17150(10) 0.0328(11) Uani 1 1 d . . . 
C32 C 0.4371(3) 0.2937(2) 0.15294(9) 0.0322(11) Uani 1 1 d . . . 
H32A H 0.4324 0.2452 0.1464 0.039 Uiso 1 1 calc R . . 
C33 C 0.2970(5) 0.5309(2) 0.15139(16) 0.093(2) Uani 1 1 d . . . 
H33A H 0.2350 0.5573 0.1435 0.139 Uiso 1 1 calc R . . 
H33B H 0.3615 0.5492 0.1411 0.139 Uiso 1 1 calc R . . 
H33C H 0.3026 0.5371 0.1745 0.139 Uiso 1 1 calc R . . 
C34 C 0.6042(4) 0.2009(2) 0.17065(12) 0.0538(14) Uani 1 1 d . . . 
H34A H 0.6652 0.1757 0.1799 0.081 Uiso 1 1 calc R . . 
H34B H 0.6102 0.2006 0.1474 0.081 Uiso 1 1 calc R . . 
H34C H 0.5382 0.1768 0.1770 0.081 Uiso 1 1 calc R . . 
C35 C 0.6250(3) 0.4121(2) 0.20068(10) 0.0361(11) Uani 1 1 d . . . 
H35A H 0.6512 0.3719 0.2139 0.043 Uiso 1 1 calc R . . 
H35B H 0.6011 0.4505 0.2153 0.043 Uiso 1 1 calc R . . 
C36 C 0.7164(3) 0.4403(2) 0.18041(9) 0.0317(10) Uani 1 1 d . . . 
C37 C 0.7257(3) 0.5116(2) 0.17317(10) 0.0306(10) Uani 1 1 d . . . 
C38 C 0.8136(3) 0.5367(2) 0.15677(9) 0.0310(10) Uani 1 1 d . . . 
H38A H 0.8193 0.5865 0.1524 0.037 Uiso 1 1 calc R . . 
C39 C 0.8934(3) 0.4909(2) 0.14652(9) 0.0293(10) Uani 1 1 d . . . 
C40 C 0.8821(3) 0.4189(2) 0.15241(10) 0.0341(11) Uani 1 1 d . . . 
C41 C 0.7950(3) 0.3931(2) 0.16947(9) 0.0335(11) Uani 1 1 d . . . 
H41A H 0.7889 0.3434 0.1737 0.040 Uiso 1 1 calc R . . 
C42 C 0.6406(4) 0.6266(2) 0.17510(12) 0.0590(15) Uani 1 1 d . . . 
H42A H 0.5792 0.6499 0.1851 0.089 Uiso 1 1 calc R . . 
H42B H 0.6343 0.6300 0.1519 0.089 Uiso 1 1 calc R . . 
H42C H 0.7062 0.6504 0.1820 0.089 Uiso 1 1 calc R . . 
C43 C 0.9399(4) 0.3024(2) 0.13662(11) 0.0475(13) Uani 1 1 d . . . 
H43A H 1.0034 0.2780 0.1285 0.071 Uiso 1 1 calc R . . 
H43B H 0.8818 0.2974 0.1212 0.071 Uiso 1 1 calc R . . 
H43C H 0.9187 0.2810 0.1570 0.071 Uiso 1 1 calc R . . 
C44 C 0.9892(3) 0.5183(2) 0.12840(10) 0.0346(11) Uani 1 1 d . . . 
H44A H 1.0517 0.4881 0.1334 0.041 Uiso 1 1 calc R . . 
H44B H 1.0053 0.5677 0.1353 0.041 Uiso 1 1 calc R . . 
C45 C 0.9697(3) 0.5177(2) 0.09235(10) 0.0309(11) Uani 1 1 d . . . 
C46 C 0.9217(3) 0.5744(2) 0.07755(10) 0.0319(11) Uani 1 1 d . . . 
C47 C 0.8977(3) 0.5708(2) 0.04502(10) 0.0316(10) Uani 1 1 d . . . 
H47A H 0.8650 0.6105 0.0348 0.038 Uiso 1 1 calc R . . 
C48 C 0.9214(3) 0.5098(2) 0.02748(10) 0.0340(11) Uani 1 1 d . . . 
C49 C 0.9706(3) 0.4531(2) 0.04255(11) 0.0366(11) Uani 1 1 d . . . 
C50 C 0.9951(3) 0.4569(2) 0.07484(10) 0.0327(11) Uani 1 1 d . . . 
H50A H 1.0294 0.4177 0.0850 0.039 Uiso 1 1 calc R . . 
C51 C 0.8653(3) 0.6976(2) 0.07985(10) 0.0418(12) Uani 1 1 d . . . 
H51A H 0.8506 0.7350 0.0956 0.063 Uiso 1 1 calc R . . 
H51B H 0.8008 0.6881 0.0674 0.063 Uiso 1 1 calc R . . 
H51C H 0.9222 0.7137 0.0656 0.063 Uiso 1 1 calc R . . 
C52 C 1.0488(4) 0.3348(3) 0.03810(12) 0.0618(16) Uani 1 1 d . . . 
H52A H 1.0589 0.2971 0.0222 0.093 Uiso 1 1 calc R . . 
H52B H 1.0087 0.3157 0.0562 0.093 Uiso 1 1 calc R . . 
H52C H 1.1184 0.3518 0.0454 0.093 Uiso 1 1 calc R . . 
C53 C 0.8817(3) 0.5043(2) -0.00664(10) 0.0377(11) Uani 1 1 d . . . 
H53A H 0.9282 0.4716 -0.0190 0.045 Uiso 1 1 calc R . . 
H53B H 0.8835 0.5520 -0.0169 0.045 Uiso 1 1 calc R . . 
C54 C 0.1119(4) 1.0432(2) 0.26173(10) 0.0398(12) Uani 1 1 d . . . 
H54A H 0.0507 1.0504 0.2762 0.048 Uiso 1 1 calc R . . 
H54B H 0.1775 1.0516 0.2743 0.048 Uiso 1 1 calc R . . 
C55 C 0.1117(3) 0.9662(2) 0.25083(10) 0.0351(11) Uani 1 1 d . . . 
H55A H 0.0454 0.9574 0.2387 0.042 Uiso 1 1 calc R . . 
H55B H 0.1098 0.9350 0.2699 0.042 Uiso 1 1 calc R . . 
C56 C 0.1745(3) 0.9523(2) 0.18584(9) 0.0381(11) Uani 1 1 d . . . 
H56A H 0.1306 0.9962 0.1851 0.046 Uiso 1 1 calc R . . 
H56B H 0.2359 0.9592 0.1714 0.046 Uiso 1 1 calc R . . 
C57 C 0.1107(4) 0.8916(2) 0.17438(11) 0.0494(13) Uani 1 1 d . . . 
H57A H 0.1502 0.8465 0.1782 0.059 Uiso 1 1 calc R . . 
H57B H 0.0434 0.8893 0.1866 0.059 Uiso 1 1 calc R . . 
C58 C -0.0053(4) 0.9329(3) 0.13343(11) 0.0634(16) Uani 1 1 d . . . 
H58A H 0.0047 0.9850 0.1365 0.076 Uiso 1 1 calc R . . 
H58B H -0.0629 0.9167 0.1478 0.076 Uiso 1 1 calc R . . 
C59 C -0.0354(4) 0.9178(3) 0.09913(11) 0.0518(14) Uani 1 1 d . . . 
H59A H 0.0180 0.9396 0.0848 0.062 Uiso 1 1 calc R . . 
H59B H -0.0353 0.8655 0.0954 0.062 Uiso 1 1 calc R . . 
C60 C -0.1628(4) 0.9405(3) 0.05907(11) 0.0679(16) Uani 1 1 d . . . 
H60A H -0.1632 0.8896 0.0525 0.081 Uiso 1 1 calc R . . 
H60B H -0.1082 0.9656 0.0463 0.081 Uiso 1 1 calc R . . 
C61 C -0.2686(4) 0.9725(3) 0.05276(11) 0.0602(15) Uani 1 1 d . . . 
H61A H -0.3213 0.9471 0.0662 0.072 Uiso 1 1 calc R . . 
H61B H -0.2872 0.9624 0.0303 0.072 Uiso 1 1 calc R . . 
C62 C -0.3037(3) 1.0709(3) 0.10163(9) 0.0431(12) Uani 1 1 d . . . 
H62A H -0.3633 1.1038 0.1065 0.052 Uiso 1 1 calc R . . 
H62B H -0.3238 1.0227 0.1093 0.052 Uiso 1 1 calc R . . 
C63 C -0.2061(3) 1.0955(2) 0.11941(9) 0.0358(11) Uani 1 1 d . . . 
H63A H -0.1414 1.0714 0.1112 0.043 Uiso 1 1 calc R . . 
H63B H -0.1968 1.1479 0.1175 0.043 Uiso 1 1 calc R . . 
C64 C -0.1587(3) 1.0546(2) 0.20380(10) 0.0282(10) Uani 1 1 d . . . 
C65 C -0.1438(3) 1.0869(2) 0.17325(10) 0.0322(11) Uani 1 1 d . . . 
C66 C -0.0544(3) 1.1261(2) 0.16702(10) 0.0311(10) Uani 1 1 d . . . 
H66A H -0.0488 1.1498 0.1471 0.037 Uiso 1 1 calc R . . 
C67 C 0.0288(3) 1.1325(2) 0.18871(10) 0.0301(10) Uani 1 1 d . . . 
C68 C 0.0180(3) 1.0954(2) 0.21764(10) 0.0293(11) Uani 1 1 d . . . 
C69 C -0.0750(3) 1.0607(2) 0.22478(10) 0.0312(10) Uani 1 1 d . . . 
H69A H -0.0822 1.0398 0.2453 0.037 Uiso 1 1 calc R . . 
C70 C 0.1252(3) 1.1790(2) 0.18234(10) 0.0361(11) Uani 1 1 d . . . 
H70A H 0.1077 1.2136 0.1653 0.043 Uiso 1 1 calc R . . 
H70B H 0.1423 1.2065 0.2018 0.043 Uiso 1 1 calc R . . 
C71 C 0.2216(3) 1.1365(2) 0.17254(10) 0.0320(10) Uani 1 1 d . . . 
C72 C 0.2325(3) 1.1109(2) 0.14067(10) 0.0364(11) Uani 1 1 d . . . 
C73 C 0.3180(3) 1.0694(2) 0.13236(10) 0.0345(11) Uani 1 1 d . . . 
H73A H 0.3236 1.0523 0.1111 0.041 Uiso 1 1 calc R . . 
C74 C 0.3975(3) 1.0516(2) 0.15451(10) 0.0336(11) Uani 1 1 d . . . 
C75 C 0.3876(3) 1.0777(2) 0.18525(10) 0.0311(10) Uani 1 1 d . . . 
C76 C 0.3026(3) 1.1199(2) 0.19381(10) 0.0346(11) Uani 1 1 d . . . 
H76A H 0.2992 1.1382 0.2149 0.042 Uiso 1 1 calc R . . 
C77 C 0.1542(4) 1.1047(3) 0.08877(11) 0.0629(15) Uani 1 1 d . . . 
H77A H 0.0922 1.1219 0.0769 0.094 Uiso 1 1 calc R . . 
H77B H 0.1542 1.0522 0.0890 0.094 Uiso 1 1 calc R . . 
H77C H 0.2194 1.1219 0.0785 0.094 Uiso 1 1 calc R . . 
C78 C 0.4611(4) 1.0830(3) 0.23847(10) 0.0552(14) Uani 1 1 d . . . 
H78A H 0.5226 1.0658 0.2506 0.083 Uiso 1 1 calc R . . 
H78B H 0.3955 1.0646 0.2481 0.083 Uiso 1 1 calc R . . 
H78C H 0.4600 1.1354 0.2388 0.083 Uiso 1 1 calc R . . 
C79 C 0.4854(3) 1.0008(2) 0.14521(10) 0.0407(12) Uani 1 1 d . . . 
H79A H 0.5006 1.0065 0.1222 0.049 Uiso 1 1 calc R . . 
H79B H 0.5508 1.0136 0.1571 0.049 Uiso 1 1 calc R . . 
C80 C 0.4584(3) 0.9244(3) 0.15178(10) 0.0353(11) Uani 1 1 d . . . 
C81 C 0.4058(3) 0.8837(3) 0.12914(11) 0.0438(13) Uani 1 1 d . . . 
C82 C 0.3759(3) 0.8146(3) 0.13539(11) 0.0434(13) Uani 1 1 d . . . 
H82A H 0.3396 0.7882 0.1194 0.052 Uiso 1 1 calc R . . 
C83 C 0.3974(3) 0.7818(2) 0.16458(11) 0.0380(11) Uani 1 1 d . . . 
C84 C 0.4513(3) 0.8229(3) 0.18732(11) 0.0366(11) Uani 1 1 d . . . 
C85 C 0.4819(3) 0.8917(2) 0.18092(10) 0.0332(11) Uani 1 1 d . . . 
H85A H 0.5201 0.9178 0.1966 0.040 Uiso 1 1 calc R . . 
C86 C 0.2936(4) 0.8942(3) 0.08360(11) 0.0609(15) Uani 1 1 d . . . 
H86A H 0.2870 0.9207 0.0635 0.091 Uiso 1 1 calc R . . 
H86B H 0.2306 0.9030 0.0968 0.091 Uiso 1 1 calc R . . 
H86C H 0.2994 0.8429 0.0791 0.091 Uiso 1 1 calc R . . 
C87 C 0.5367(4) 0.8228(3) 0.23847(11) 0.0546(14) Uani 1 1 d . . . 
H87A H 0.5440 0.7927 0.2575 0.082 Uiso 1 1 calc R . . 
H87B H 0.5044 0.8687 0.2444 0.082 Uiso 1 1 calc R . . 
H87C H 0.6070 0.8313 0.2291 0.082 Uiso 1 1 calc R . . 
C88 C 0.3578(3) 0.7077(2) 0.17119(11) 0.0430(12) Uani 1 1 d . . . 
H88A H 0.3729 0.6768 0.1526 0.052 Uiso 1 1 calc R . . 
H88B H 0.3963 0.6879 0.1898 0.052 Uiso 1 1 calc R . . 
C89 C 0.2416(3) 0.7069(2) 0.17779(11) 0.0348(11) Uani 1 1 d . . . 
C90 C 0.1643(4) 0.7016(2) 0.15424(11) 0.0385(12) Uani 1 1 d . . . 
C91 C 0.0575(4) 0.7046(2) 0.16080(10) 0.0335(11) Uani 1 1 d . . . 
H91A H 0.0077 0.6996 0.1439 0.040 Uiso 1 1 calc R . . 
C92 C 0.0202(3) 0.7149(2) 0.19218(10) 0.0337(11) Uani 1 1 d . . . 
C93 C 0.0973(4) 0.7223(2) 0.21564(10) 0.0326(11) Uani 1 1 d . . . 
C94 C 0.2055(4) 0.7175(2) 0.20902(11) 0.0379(11) Uani 1 1 d . . . 
H94A H 0.2556 0.7215 0.2259 0.046 Uiso 1 1 calc R . . 
C95 C 0.1383(4) 0.7064(3) 0.09746(11) 0.0612(15) Uani 1 1 d . . . 
H95A H 0.1766 0.6974 0.0775 0.092 Uiso 1 1 calc R . . 
H95B H 0.1170 0.7568 0.0984 0.092 Uiso 1 1 calc R . . 
H95C H 0.0749 0.6760 0.0984 0.092 Uiso 1 1 calc R . . 
C96 C 0.1350(4) 0.7517(3) 0.27061(11) 0.0588(15) Uani 1 1 d . . . 
H96A H 0.0980 0.7593 0.2909 0.088 Uiso 1 1 calc R . . 
H96B H 0.1736 0.7953 0.2647 0.088 Uiso 1 1 calc R . . 
H96C H 0.1853 0.7120 0.2728 0.088 Uiso 1 1 calc R . . 
C97 C -0.0971(3) 0.7166(2) 0.19956(10) 0.0368(11) Uani 1 1 d . . . 
H97A H -0.1353 0.6909 0.1824 0.044 Uiso 1 1 calc R . . 
H97B H -0.1092 0.6899 0.2196 0.044 Uiso 1 1 calc R . . 
C98 C -0.1458(3) 0.7897(2) 0.20300(10) 0.0280(10) Uani 1 1 d . . . 
C99 C -0.1988(3) 0.8241(2) 0.17857(10) 0.0295(10) Uani 1 1 d . . . 
C100 C -0.2367(3) 0.8933(2) 0.18176(10) 0.0292(10) Uani 1 1 d . . . 
H10C H -0.2721 0.9154 0.1643 0.035 Uiso 1 1 calc R . . 
C101 C -0.2239(3) 0.9309(2) 0.21000(10) 0.0283(10) Uani 1 1 d . . . 
C102 C -0.1787(3) 0.8946(2) 0.23556(9) 0.0292(10) Uani 1 1 d . . . 
C103 C -0.1386(3) 0.8267(2) 0.23199(10) 0.0334(11) Uani 1 1 d . . . 
H10D H -0.1051 0.8042 0.2496 0.040 Uiso 1 1 calc R . . 
C104 C -0.2996(3) 0.8059(3) 0.13083(10) 0.0484(13) Uani 1 1 d . . . 
H10E H -0.3013 0.7758 0.1117 0.073 Uiso 1 1 calc R . . 
H10F H -0.2920 0.8562 0.1246 0.073 Uiso 1 1 calc R . . 
H10G H -0.3660 0.7998 0.1428 0.073 Uiso 1 1 calc R . . 
C105 C -0.1394(4) 0.8940(3) 0.29239(10) 0.0595(15) Uani 1 1 d . . . 
H10H H -0.1401 0.9263 0.3108 0.089 Uiso 1 1 calc R . . 
H10I H -0.0670 0.8761 0.2890 0.089 Uiso 1 1 calc R . . 
H10J H -0.1874 0.8537 0.2964 0.089 Uiso 1 1 calc R . . 
C106 C -0.2543(3) 1.0090(2) 0.21176(9) 0.0303(11) Uani 1 1 d . . . 
H10K H -0.3126 1.0190 0.1965 0.036 Uiso 1 1 calc R . . 
H10L H -0.2799 1.0206 0.2335 0.036 Uiso 1 1 calc R . . 
  
  
_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 
O1 C15 1.392(5) . ? 
O1 C1 1.430(5) . ? 
O2 C5 1.400(5) . ? 
O2 C4 1.432(5) . ? 
O3 C7 1.419(5) . ? 
O3 C6 1.430(5) . ? 
O4 C12 1.401(5) . ? 
O4 C10 1.425(5) . ? 
O5 C19 1.382(5) . ? 
O5 C24 1.436(5) . ? 
O6 C22 1.380(5) . ? 
O6 C25 1.412(5) . ? 
O7 C28 1.381(4) . ? 
O7 C33 1.419(5) . ? 
O8 C31 1.369(5) . ? 
O8 C34 1.399(5) . ? 
O9 C37 1.385(5) . ? 
O9 C42 1.400(5) . ? 
O10 C40 1.387(5) . ? 
O10 C43 1.393(5) . ? 
O11 C46 1.378(5) . ? 
O11 C51 1.433(4) . ? 
O12 C49 1.381(5) . ? 
O12 C52 1.446(5) . ? 
O13 C68 1.377(4) . ? 
O13 C54 1.439(4) . ? 
O14 C58 1.360(5) . ? 
O14 C57 1.457(5) . ? 
O15 C59 1.402(5) . ? 
O15 C60 1.429(5) . ? 
O16 C65 1.389(4) . ? 
O16 C63 1.430(4) . ? 
O17 C72 1.387(5) . ? 
O17 C77 1.432(5) . ? 
O18 C75 1.389(4) . ? 
O18 C78 1.442(5) . ? 
O19 C81 1.398(5) . ? 
O19 C86 1.415(5) . ? 
O20 C84 1.389(5) . ? 
O20 C87 1.421(5) . ? 
O21 C90 1.404(5) . ? 
O21 C95 1.414(5) . ? 
O22 C93 1.393(5) . ? 
O22 C96 1.441(5) . ? 
O23 C99 1.398(4) . ? 
O23 C104 1.424(5) . ? 
O24 C102 1.401(4) . ? 
O24 C105 1.445(5) . ? 
S1 C3 1.793(5) . ? 
S1 C2 1.819(4) . ? 
S2 C9 1.796(5) . ? 
S2 C8 1.818(5) . ? 
S3 C55 1.811(4) . ? 
S3 C56 1.826(4) . ? 
S4 C62 1.793(4) . ? 
S4 C61 1.809(5) . ? 
C1 C2 1.548(6) . ? 
C3 C4 1.490(5) . ? 
C5 C6 1.496(6) . ? 
C7 C8 1.513(7) . ? 
C9 C10 1.500(6) . ? 
C11 C12 1.379(6) . ? 
C11 C16 1.380(5) . ? 
C11 C53 1.523(5) . ? 
C12 C13 1.384(6) . ? 
C13 C14 1.390(6) . ? 
C14 C15 1.387(6) . ? 
C14 C17 1.521(5) . ? 
C15 C16 1.372(5) . ? 
C17 C18 1.510(6) . ? 
C18 C19 1.382(6) . ? 
C18 C23 1.384(6) . ? 
C19 C20 1.392(5) . ? 
C20 C21 1.391(5) . ? 
C21 C22 1.374(6) . ? 
C21 C26 1.533(5) . ? 
C22 C23 1.407(5) . ? 
C26 C27 1.525(5) . ? 
C27 C28 1.380(5) . ? 
C27 C32 1.390(5) . ? 
C28 C29 1.387(6) . ? 
C29 C30 1.384(5) . ? 
C30 C31 1.401(5) . ? 
C30 C35 1.519(5) . ? 
C31 C32 1.381(5) . ? 
C35 C36 1.523(5) . ? 
C36 C37 1.371(5) . ? 
C36 C41 1.402(5) . ? 
C37 C38 1.384(5) . ? 
C38 C39 1.388(5) . ? 
C39 C40 1.375(5) . ? 
C39 C44 1.513(5) . ? 
C40 C41 1.394(6) . ? 
C44 C45 1.533(5) . ? 
C45 C46 1.369(5) . ? 
C45 C50 1.391(5) . ? 
C46 C47 1.400(5) . ? 
C47 C48 1.389(6) . ? 
C48 C49 1.381(6) . ? 
C48 C53 1.521(5) . ? 
C49 C50 1.392(5) . ? 
C54 C55 1.511(5) . ? 
C56 C57 1.470(5) . ? 
C58 C59 1.516(6) . ? 
C60 C61 1.481(6) . ? 
C62 C63 1.507(5) . ? 
C64 C69 1.376(5) . ? 
C64 C65 1.430(5) . ? 
C64 C106 1.510(5) . ? 
C65 C66 1.366(5) . ? 
C66 C67 1.391(5) . ? 
C67 C68 1.406(5) . ? 
C67 C70 1.514(5) . ? 
C68 C69 1.370(5) . ? 
C70 C71 1.505(5) . ? 
C71 C76 1.389(5) . ? 
C71 C72 1.428(6) . ? 
C72 C73 1.369(5) . ? 
C73 C74 1.405(5) . ? 
C74 C75 1.385(5) . ? 
C74 C79 1.508(6) . ? 
C75 C76 1.375(5) . ? 
C79 C80 1.494(6) . ? 
C80 C81 1.385(6) . ? 
C80 C85 1.400(6) . ? 
C81 C82 1.370(6) . ? 
C82 C83 1.397(6) . ? 
C83 C84 1.400(6) . ? 
C83 C88 1.497(6) . ? 
C84 C85 1.368(6) . ? 
C88 C89 1.486(6) . ? 
C89 C90 1.389(5) . ? 
C89 C94 1.401(6) . ? 
C90 C91 1.371(6) . ? 
C91 C92 1.412(5) . ? 
C92 C93 1.389(5) . ? 
C92 C97 1.506(6) . ? 
C93 C94 1.391(6) . ? 
C97 C98 1.504(5) . ? 
C98 C99 1.382(5) . ? 
C98 C103 1.403(5) . ? 
C99 C100 1.385(5) . ? 
C100 C101 1.387(5) . ? 
C101 C102 1.391(5) . ? 
C101 C106 1.511(5) . ? 
C102 C103 1.374(5) . ? 
  
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 
C15 O1 C1 118.1(3) . . ? 
C5 O2 C4 113.4(3) . . ? 
C7 O3 C6 112.7(4) . . ? 
C12 O4 C10 119.4(4) . . ? 
C19 O5 C24 116.5(4) . . ? 
C22 O6 C25 118.9(3) . . ? 
C28 O7 C33 117.3(4) . . ? 
C31 O8 C34 118.0(3) . . ? 
C37 O9 C42 119.2(3) . . ? 
C40 O10 C43 118.5(3) . . ? 
C46 O11 C51 118.3(3) . . ? 
C49 O12 C52 118.3(4) . . ? 
C68 O13 C54 117.1(3) . . ? 
C58 O14 C57 115.5(4) . . ? 
C59 O15 C60 112.9(4) . . ? 
C65 O16 C63 116.5(3) . . ? 
C72 O17 C77 116.3(4) . . ? 
C75 O18 C78 117.5(3) . . ? 
C81 O19 C86 115.9(4) . . ? 
C84 O20 C87 117.4(4) . . ? 
C90 O21 C95 117.4(3) . . ? 
C93 O22 C96 117.2(3) . . ? 
C99 O23 C104 116.2(3) . . ? 
C102 O24 C105 117.7(3) . . ? 
C3 S1 C2 105.0(2) . . ? 
C9 S2 C8 103.3(2) . . ? 
C55 S3 C56 103.3(2) . . ? 
C62 S4 C61 101.6(2) . . ? 
O1 C1 C2 114.8(3) . . ? 
C1 C2 S1 116.6(3) . . ? 
C4 C3 S1 116.2(3) . . ? 
O2 C4 C3 105.7(3) . . ? 
O2 C5 C6 106.9(4) . . ? 
O3 C6 C5 106.7(4) . . ? 
O3 C7 C8 108.5(4) . . ? 
C7 C8 S2 116.1(4) . . ? 
C10 C9 S2 113.2(4) . . ? 
O4 C10 C9 107.3(4) . . ? 
C12 C11 C16 117.5(4) . . ? 
C12 C11 C53 123.1(4) . . ? 
C16 C11 C53 119.2(4) . . ? 
C11 C12 C13 120.9(4) . . ? 
C11 C12 O4 115.8(4) . . ? 
C13 C12 O4 123.3(4) . . ? 
C12 C13 C14 121.3(4) . . ? 
C15 C14 C13 117.1(4) . . ? 
C15 C14 C17 121.9(4) . . ? 
C13 C14 C17 121.0(4) . . ? 
C16 C15 C14 120.9(4) . . ? 
C16 C15 O1 124.1(4) . . ? 
C14 C15 O1 114.9(4) . . ? 
C15 C16 C11 121.8(4) . . ? 
C18 C17 C14 115.9(3) . . ? 
C19 C18 C23 119.1(4) . . ? 
C19 C18 C17 121.6(4) . . ? 
C23 C18 C17 119.2(4) . . ? 
O5 C19 C18 115.8(4) . . ? 
O5 C19 C20 123.9(4) . . ? 
C18 C19 C20 120.3(4) . . ? 
C21 C20 C19 120.7(4) . . ? 
C22 C21 C20 119.3(4) . . ? 
C22 C21 C26 120.5(4) . . ? 
C20 C21 C26 120.1(4) . . ? 
C21 C22 O6 118.0(4) . . ? 
C21 C22 C23 120.0(4) . . ? 
O6 C22 C23 122.0(4) . . ? 
C18 C23 C22 120.6(4) . . ? 
C27 C26 C21 109.4(3) . . ? 
C28 C27 C32 118.5(4) . . ? 
C28 C27 C26 120.5(4) . . ? 
C32 C27 C26 120.6(4) . . ? 
C27 C28 O7 116.5(4) . . ? 
C27 C28 C29 120.4(4) . . ? 
O7 C28 C29 123.0(4) . . ? 
C30 C29 C28 121.3(4) . . ? 
C29 C30 C31 118.3(4) . . ? 
C29 C30 C35 120.7(4) . . ? 
C31 C30 C35 121.0(4) . . ? 
O8 C31 C32 125.1(4) . . ? 
O8 C31 C30 115.0(4) . . ? 
C32 C31 C30 119.9(4) . . ? 
C31 C32 C27 121.4(4) . . ? 
C30 C35 C36 113.2(3) . . ? 
C37 C36 C41 118.6(4) . . ? 
C37 C36 C35 121.6(4) . . ? 
C41 C36 C35 119.8(4) . . ? 
C36 C37 C38 120.6(4) . . ? 
C36 C37 O9 115.2(4) . . ? 
C38 C37 O9 124.2(4) . . ? 
C37 C38 C39 121.4(4) . . ? 
C40 C39 C38 118.3(4) . . ? 
C40 C39 C44 120.3(4) . . ? 
C38 C39 C44 121.4(4) . . ? 
C39 C40 O10 116.5(4) . . ? 
C39 C40 C41 120.8(4) . . ? 
O10 C40 C41 122.7(4) . . ? 
C40 C41 C36 120.3(4) . . ? 
C39 C44 C45 111.5(3) . . ? 
C46 C45 C50 119.6(4) . . ? 
C46 C45 C44 120.8(4) . . ? 
C50 C45 C44 119.4(4) . . ? 
C45 C46 O11 117.6(4) . . ? 
C45 C46 C47 120.1(4) . . ? 
O11 C46 C47 122.3(4) . . ? 
C48 C47 C46 120.7(4) . . ? 
C49 C48 C47 118.9(4) . . ? 
C49 C48 C53 121.7(4) . . ? 
C47 C48 C53 119.0(4) . . ? 
C48 C49 O12 116.3(4) . . ? 
C48 C49 C50 120.4(4) . . ? 
O12 C49 C50 123.3(4) . . ? 
C45 C50 C49 120.4(4) . . ? 
C48 C53 C11 108.8(3) . . ? 
O13 C54 C55 115.9(3) . . ? 
C54 C55 S3 115.4(3) . . ? 
C57 C56 S3 113.0(3) . . ? 
O14 C57 C56 111.8(4) . . ? 
O14 C58 C59 109.4(4) . . ? 
O15 C59 C58 110.9(4) . . ? 
O15 C60 C61 110.8(4) . . ? 
C60 C61 S4 118.4(4) . . ? 
C63 C62 S4 113.5(3) . . ? 
O16 C63 C62 104.3(3) . . ? 
C69 C64 C65 116.0(4) . . ? 
C69 C64 C106 120.9(4) . . ? 
C65 C64 C106 122.8(4) . . ? 
C66 C65 O16 124.7(4) . . ? 
C66 C65 C64 120.4(4) . . ? 
O16 C65 C64 114.9(4) . . ? 
C65 C66 C67 122.6(4) . . ? 
C66 C67 C68 116.7(4) . . ? 
C66 C67 C70 122.3(4) . . ? 
C68 C67 C70 120.9(4) . . ? 
C69 C68 O13 124.5(4) . . ? 
C69 C68 C67 120.4(4) . . ? 
O13 C68 C67 115.1(4) . . ? 
C68 C69 C64 123.5(4) . . ? 
C71 C70 C67 112.9(3) . . ? 
C76 C71 C72 117.2(4) . . ? 
C76 C71 C70 122.1(4) . . ? 
C72 C71 C70 120.7(4) . . ? 
C73 C72 O17 126.0(4) . . ? 
C73 C72 C71 120.3(4) . . ? 
O17 C72 C71 113.7(4) . . ? 
C72 C73 C74 121.5(4) . . ? 
C75 C74 C73 118.0(4) . . ? 
C75 C74 C79 121.9(4) . . ? 
C73 C74 C79 119.9(4) . . ? 
C76 C75 C74 121.0(4) . . ? 
C76 C75 O18 123.7(4) . . ? 
C74 C75 O18 115.3(4) . . ? 
C75 C76 C71 122.0(4) . . ? 
C80 C79 C74 112.8(3) . . ? 
C81 C80 C85 117.4(4) . . ? 
C81 C80 C79 120.5(4) . . ? 
C85 C80 C79 122.1(4) . . ? 
C82 C81 C80 121.1(5) . . ? 
C82 C81 O19 122.9(4) . . ? 
C80 C81 O19 116.0(5) . . ? 
C81 C82 C83 121.9(4) . . ? 
C82 C83 C84 116.8(4) . . ? 
C82 C83 C88 120.3(4) . . ? 
C84 C83 C88 122.8(4) . . ? 
C85 C84 O20 124.4(4) . . ? 
C85 C84 C83 121.2(4) . . ? 
O20 C84 C83 114.4(4) . . ? 
C84 C85 C80 121.5(4) . . ? 
C89 C88 C83 111.7(3) . . ? 
C90 C89 C94 116.7(4) . . ? 
C90 C89 C88 123.7(4) . . ? 
C94 C89 C88 119.4(4) . . ? 
C91 C90 C89 122.6(4) . . ? 
C91 C90 O21 123.5(4) . . ? 
C89 C90 O21 113.9(4) . . ? 
C90 C91 C92 121.2(4) . . ? 
C93 C92 C91 116.4(4) . . ? 
C93 C92 C97 122.3(4) . . ? 
C91 C92 C97 121.3(4) . . ? 
C92 C93 C94 122.3(4) . . ? 
C92 C93 O22 115.2(4) . . ? 
C94 C93 O22 122.6(4) . . ? 
C93 C94 C89 120.8(4) . . ? 
C98 C97 C92 115.9(3) . . ? 
C99 C98 C103 116.5(4) . . ? 
C99 C98 C97 123.2(4) . . ? 
C103 C98 C97 120.3(4) . . ? 
C98 C99 C100 121.9(4) . . ? 
C98 C99 O23 116.6(4) . . ? 
C100 C99 O23 121.5(4) . . ? 
C99 C100 C101 121.0(4) . . ? 
C100 C101 C102 117.4(4) . . ? 
C100 C101 C106 120.1(4) . . ? 
C102 C101 C106 122.4(4) . . ? 
C103 C102 C101 121.1(4) . . ? 
C103 C102 O24 123.0(4) . . ? 
C101 C102 O24 115.9(4) . . ? 
C102 C103 C98 121.7(4) . . ? 
C64 C106 C101 109.5(3) . . ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.709 
_refine_diff_density_min   -0.361 
_refine_diff_density_rms    0.067 



#===END


 
data_1 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C53 H64 Cl2 Hg O20 S2' 
_chemical_formula_weight          1356.65 
  
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' 
 'O'  'O'   0.0106   0.0060 
 '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' 
 'Hg'  'Hg'  -2.3894   9.2266 
 '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' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            4 
_space_group_name_H-M_alt         'P 21' 
_space_group_name_Hall            'P 2yb' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
  
_cell_length_a                    15.9151(9) 
_cell_length_b                    9.0545(5) 
_cell_length_c                    22.8476(13) 
_cell_angle_alpha                 90 
_cell_angle_beta                  91.173(3) 
_cell_angle_gamma                 90 
_cell_volume                      3291.7(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9911 
_cell_measurement_theta_min       2.56 
_cell_measurement_theta_max       23.87 
  
_exptl_crystal_description        Needle 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.369 
_exptl_crystal_F_000              1376 
_exptl_transmission_factor_min    0.5910 
_exptl_transmission_factor_max    0.7457
_exptl_crystal_size_max           0.400 
_exptl_crystal_size_mid           0.200 
_exptl_crystal_size_min           0.080 
_exptl_absorpt_coefficient_mu     2.547 
_shelx_estimated_absorpt_T_min    0.429 
_shelx_estimated_absorpt_T_max    0.822 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.65 
_exptl_absorpt_correction_T_max   0.82
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             35461 
_diffrn_reflns_av_unetI/netI      0.0752 
_diffrn_reflns_av_R_equivalents   0.0466 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          1.545 
_diffrn_reflns_theta_max          26.000 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   1.000 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    1.000 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   0.876 
_diffrn_reflns_point_group_measured_fraction_full  0.889 
_reflns_number_total              11338 
_reflns_number_gt                 9761 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.642 
_reflns_Friedel_fraction_max      0.734 
_reflns_Friedel_fraction_full     0.763 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0826P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_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 x determined using 3215 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
; 
_refine_ls_abs_structure_Flack    0.031(5) 
_chemical_absolute_configuration  ? 
_refine_ls_number_reflns          11338 
_refine_ls_number_parameters      662 
_refine_ls_number_restraints      1066 
_refine_ls_R_factor_all           0.0585 
_refine_ls_R_factor_gt            0.0502 
_refine_ls_wR_factor_ref          0.1351 
_refine_ls_wR_factor_gt           0.1305 
_refine_ls_goodness_of_fit_ref    1.035 
_refine_ls_restrained_S_all       1.040 
_refine_ls_shift/su_max           0.001 
_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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Hg1 Hg 0.74537(2) 0.7600(5) 0.97043(2) 0.02982(12) Uani 1 1 d . U . . . 
O1 O 0.7755(6) 0.4321(10) 1.1182(4) 0.055(2) Uani 1 1 d D U . . . 
O2 O 0.8193(6) 0.7016(13) 0.8710(4) 0.068(3) Uani 1 1 d . U . . . 
O3 O 0.6765(5) 0.8637(12) 0.8732(4) 0.053(2) Uani 1 1 d . U . . . 
O4 O 0.7447(5) 1.0420(9) 1.1223(4) 0.0395(19) Uani 1 1 d D U . . . 
O5 O 1.0020(7) 0.7348(13) 1.2027(4) 0.126(4) Uani 1 1 d D U . . . 
O6 O 0.9289(7) 1.3077(14) 1.2786(5) 0.156(5) Uani 1 1 d D U . . . 
O7 O 1.0855(7) 0.8793(13) 1.4145(5) 0.108(4) Uani 1 1 d D U . . . 
O8 O 0.7591(8) 0.9910(15) 1.4807(6) 0.128(5) Uani 1 1 d D U . . . 
O9 O 0.8733(7) 0.5170(14) 1.4401(5) 0.102(4) Uani 1 1 d D U . . . 
O10 O 0.5352(8) 0.6195(16) 1.4649(7) 0.134(5) Uani 1 1 d D U . . . 
O11 O 0.6740(9) 0.2185(14) 1.3049(5) 0.129(5) Uani 1 1 d D U . . . 
O12 O 0.5137(8) 0.7072(14) 1.2077(5) 0.112(5) Uani 1 1 d D U . . . 
S1 S 0.86176(17) 0.5974(6) 0.99551(13) 0.0385(7) Uani 1 1 d . U . . . 
S2 S 0.62794(16) 0.9066(5) 1.00255(12) 0.0309(6) Uani 1 1 d . U . . . 
C1 C 0.8362(9) 0.3789(15) 1.0780(6) 0.052(3) Uani 1 1 d . U . . . 
H1A H 0.8393 0.2699 1.0808 0.062 Uiso 1 1 calc R U . . . 
H1B H 0.8921 0.4191 1.0890 0.062 Uiso 1 1 calc R U . . . 
C2 C 0.8148(8) 0.4222(14) 1.0154(6) 0.045(3) Uani 1 1 d . U . . . 
H2A H 0.7530 0.4291 1.0104 0.054 Uiso 1 1 calc R U . . . 
H2B H 0.8350 0.3443 0.9887 0.054 Uiso 1 1 calc R U . . . 
C3 C 0.9111(9) 0.555(2) 0.9269(6) 0.064(4) Uani 1 1 d . U . . . 
H3A H 0.9573 0.6270 0.9213 0.076 Uiso 1 1 calc R U . . . 
H3B H 0.9368 0.4561 0.9301 0.076 Uiso 1 1 calc R U . . . 
C4 C 0.8565(9) 0.558(2) 0.8744(7) 0.071(4) Uani 1 1 d . U . . . 
H4A H 0.8897 0.5386 0.8390 0.086 Uiso 1 1 calc R U . . . 
H4B H 0.8123 0.4816 0.8771 0.086 Uiso 1 1 calc R U . . . 
C5 C 0.7683(11) 0.721(2) 0.8187(5) 0.084(6) Uani 1 1 d . U . . . 
H5A H 0.7240 0.6444 0.8158 0.101 Uiso 1 1 calc R U . . . 
H5B H 0.8031 0.7161 0.7833 0.101 Uiso 1 1 calc R U . . . 
C6 C 0.7282(12) 0.880(2) 0.8257(7) 0.089(6) Uani 1 1 d . U . . . 
H6A H 0.7721 0.9554 0.8335 0.107 Uiso 1 1 calc R U . . . 
H6B H 0.6954 0.9086 0.7901 0.107 Uiso 1 1 calc R U . . . 
C7 C 0.6354(8) 0.9992(17) 0.8874(6) 0.054(3) Uani 1 1 d . U . . . 
H7A H 0.6056 1.0398 0.8525 0.065 Uiso 1 1 calc R U . . . 
H7B H 0.6768 1.0731 0.9017 0.065 Uiso 1 1 calc R U . . . 
C8 C 0.5733(8) 0.9621(17) 0.9351(6) 0.046(3) Uani 1 1 d . U . . . 
H8A H 0.5361 0.8809 0.9215 0.056 Uiso 1 1 calc R U . . . 
H8B H 0.5378 1.0494 0.9428 0.056 Uiso 1 1 calc R U . . . 
C9 C 0.6758(8) 1.0863(13) 1.0288(6) 0.045(3) Uani 1 1 d . U . . . 
H9A H 0.7349 1.0911 1.0163 0.054 Uiso 1 1 calc R U . . . 
H9B H 0.6451 1.1694 1.0101 0.054 Uiso 1 1 calc R U . . . 
C10 C 0.6736(8) 1.1038(15) 1.0925(6) 0.052(3) Uani 1 1 d . U . . . 
H10A H 0.6703 1.2104 1.1019 0.062 Uiso 1 1 calc R U . . . 
H10B H 0.6220 1.0562 1.1071 0.062 Uiso 1 1 calc R U . . . 
C11 C 0.6892(4) 0.6447(7) 1.1266(3) 0.035(2) Uani 1 1 d G U . . . 
C12 C 0.7691(4) 0.5831(8) 1.1247(4) 0.040(3) Uani 1 1 d DG U . . . 
C13 C 0.8394(3) 0.6740(10) 1.1235(3) 0.034(3) Uani 1 1 d G U . . . 
H13A H 0.8940 0.6319 1.1221 0.040 Uiso 1 1 calc R U . . . 
C14 C 0.8298(3) 0.8266(10) 1.1243(3) 0.034(2) Uani 1 1 d G U . . . 
C15 C 0.7500(4) 0.8882(7) 1.1262(4) 0.028(2) Uani 1 1 d DG U . . . 
C16 C 0.6796(3) 0.7973(8) 1.1274(3) 0.035(3) Uani 1 1 d G U . . . 
H16A H 0.6250 0.8394 1.1288 0.042 Uiso 1 1 calc R U . . . 
C17 C 0.9090(7) 0.9229(14) 1.1240(5) 0.036(2) Uani 1 1 d . U . . . 
H17A H 0.8975 1.0102 1.0990 0.043 Uiso 1 1 calc R U . . . 
H17B H 0.9546 0.8659 1.1056 0.043 Uiso 1 1 calc R U . . . 
C18 C 0.9413(6) 0.9777(10) 1.1847(3) 0.0791(19) Uani 1 1 d DG U . . . 
C19 C 0.9824(5) 0.8795(9) 1.2222(3) 0.0794(19) Uani 1 1 d DG U . . . 
C20 C 1.0057(6) 0.9236(9) 1.2786(3) 0.0797(19) Uani 1 1 d DG U . . . 
H20A H 1.0338 0.8565 1.3042 0.096 Uiso 1 1 calc R U . . . 
C21 C 0.9877(6) 1.0660(10) 1.2973(3) 0.0799(19) Uani 1 1 d DG U . . . 
C22 C 0.9466(5) 1.1642(9) 1.2598(3) 0.0801(19) Uani 1 1 d DG U . . . 
C23 C 0.9234(6) 1.1201(9) 1.2035(3) 0.0797(19) Uani 1 1 d DG U . . . 
H23A H 0.8952 1.1872 1.1779 0.096 Uiso 1 1 calc R U . . . 
C24 C 1.0854(12) 0.679(3) 1.2170(18) 0.115(7) Uani 0.5 1 d D U P A 1 
H24A H 1.0913 0.5790 1.2013 0.173 Uiso 0.5 1 calc R U P A 1 
H24B H 1.1276 0.7437 1.1998 0.173 Uiso 0.5 1 calc R U P A 1 
H24C H 1.0936 0.6769 1.2596 0.173 Uiso 0.5 1 calc R U P A 1 
C24X C 1.050(2) 0.635(2) 1.2403(11) 0.115(7) Uani 0.5 1 d D U P A 2 
H24D H 1.0576 0.5409 1.2202 0.173 Uiso 0.5 1 calc R U P A 2 
H24E H 1.1048 0.6791 1.2497 0.173 Uiso 0.5 1 calc R U P A 2 
H24F H 1.0193 0.6187 1.2766 0.173 Uiso 0.5 1 calc R U P A 2 
C25 C 0.895(3) 1.416(2) 1.2379(10) 0.146(8) Uani 0.5 1 d D U P B . 
H25A H 0.8862 1.5098 1.2583 0.219 Uiso 0.5 1 calc R U P . . 
H25B H 0.9340 1.4307 1.2060 0.219 Uiso 0.5 1 calc R U P . . 
H25C H 0.8408 1.3806 1.2218 0.219 Uiso 0.5 1 calc R U P . . 
C25X C 0.8441(11) 1.342(3) 1.296(2) 0.146(8) Uani 0.5 1 d D U P B 2 
H25D H 0.8412 1.4460 1.3083 0.219 Uiso 0.5 1 calc R U P B 2 
H25E H 0.8049 1.3252 1.2633 0.219 Uiso 0.5 1 calc R U P B 2 
H25F H 0.8288 1.2788 1.3292 0.219 Uiso 0.5 1 calc R U P B 2 
C26 C 0.9997(13) 1.126(2) 1.3617(7) 0.094(5) Uani 1 1 d . U . . . 
H26A H 1.0605 1.1355 1.3710 0.113 Uiso 1 1 calc R U . . . 
H26B H 0.9743 1.2256 1.3643 0.113 Uiso 1 1 calc R U . . . 
C27 C 0.9597(6) 1.0254(10) 1.4067(4) 0.087(2) Uani 1 1 d DG U . . . 
C28 C 1.0037(5) 0.9071(10) 1.4310(4) 0.087(2) Uani 1 1 d DG U . . . 
C29 C 0.9647(5) 0.8138(9) 1.4704(4) 0.087(2) Uani 1 1 d DG U . . . 
H29A H 0.9948 0.7329 1.4870 0.104 Uiso 1 1 calc R U . . . 
C30 C 0.8817(5) 0.8388(10) 1.4855(4) 0.087(2) Uani 1 1 d DG U . . . 
C31 C 0.8377(5) 0.9572(10) 1.4611(4) 0.087(2) Uani 1 1 d DG U . . . 
C32 C 0.8767(6) 1.0505(9) 1.4217(4) 0.087(2) Uani 1 1 d DG U . . . 
H32A H 0.8466 1.1314 1.4051 0.105 Uiso 1 1 calc R U . . . 
C33 C 1.1372(11) 0.766(2) 1.4423(8) 0.133(7) Uani 1 1 d D U . . . 
H33A H 1.1926 0.7648 1.4243 0.199 Uiso 1 1 calc R U . . . 
H33B H 1.1438 0.7884 1.4842 0.199 Uiso 1 1 calc R U . . . 
H33C H 1.1102 0.6699 1.4373 0.199 Uiso 1 1 calc R U . . . 
C34 C 0.6952(11) 1.071(3) 1.4475(9) 0.154(8) Uani 1 1 d D U . . . 
H34A H 0.6447 1.0808 1.4710 0.231 Uiso 1 1 calc R U . . . 
H34B H 0.7164 1.1689 1.4374 0.231 Uiso 1 1 calc R U . . . 
H34C H 0.6813 1.0162 1.4115 0.231 Uiso 1 1 calc R U . . . 
C35 C 0.8332(8) 0.7189(16) 1.5231(7) 0.081(4) Uani 1 1 d D U . . . 
H35A H 0.8738 0.6435 1.5373 0.097 Uiso 1 1 calc R U . . . 
H35B H 0.8092 0.7678 1.5578 0.097 Uiso 1 1 calc R U . . . 
C36 C 0.7632(6) 0.6430(11) 1.4887(4) 0.074(4) Uani 1 1 d DG U . . . 
C37 C 0.7896(5) 0.5409(11) 1.4476(4) 0.070(3) Uani 1 1 d DG U . . . 
C38 C 0.7308(5) 0.4663(11) 1.4128(4) 0.079(4) Uani 1 1 d DG U . . . 
H38A H 0.7488 0.3965 1.3847 0.094 Uiso 1 1 calc R U . . . 
C39 C 0.6455(5) 0.4937(13) 1.4193(4) 0.077(4) Uani 1 1 d G U . . . 
C40 C 0.6191(5) 0.5958(14) 1.4605(5) 0.088(4) Uani 1 1 d DG U . . . 
C41 C 0.6779(7) 0.6704(12) 1.4952(4) 0.098(5) Uani 1 1 d G U . . . 
H41A H 0.6599 0.7402 1.5233 0.117 Uiso 1 1 calc R U . . . 
C42 C 0.9159(15) 0.549(5) 1.3860(9) 0.118(8) Uani 0.5 1 d D U P C 1 
H42A H 0.9755 0.5232 1.3905 0.178 Uiso 0.5 1 calc R U P C 1 
H42B H 0.8905 0.4904 1.3542 0.178 Uiso 0.5 1 calc R U P C 1 
H42C H 0.9104 0.6541 1.3769 0.178 Uiso 0.5 1 calc R U P C 1 
C42X C 0.9122(15) 0.471(5) 1.3863(9) 0.118(8) Uani 0.5 1 d D U P C 2 
H42D H 0.9730 0.4617 1.3928 0.178 Uiso 0.5 1 calc R U P C 2 
H42E H 0.8890 0.3753 1.3740 0.178 Uiso 0.5 1 calc R U P C 2 
H42F H 0.9008 0.5445 1.3557 0.178 Uiso 0.5 1 calc R U P C 2 
C43 C 0.4996(13) 0.758(2) 1.4839(12) 0.178(8) Uani 1 1 d D U . . . 
H43A H 0.4382 0.7506 1.4838 0.267 Uiso 1 1 calc R U . . . 
H43B H 0.5203 0.7812 1.5236 0.267 Uiso 1 1 calc R U . . . 
H43C H 0.5162 0.8373 1.4571 0.267 Uiso 1 1 calc R U . . . 
C44 C 0.5824(11) 0.409(2) 1.3840(7) 0.082(5) Uani 1 1 d . U . . . 
H44A H 0.5256 0.4342 1.3978 0.099 Uiso 1 1 calc R U . . . 
H44B H 0.5914 0.3022 1.3914 0.099 Uiso 1 1 calc R U . . . 
C45 C 0.5851(7) 0.4370(12) 1.3163(3) 0.074(4) Uani 1 1 d G U . . . 
C46 C 0.6303(8) 0.3411(11) 1.2814(4) 0.096(6) Uani 1 1 d DG U . . . 
C47 C 0.6393(6) 0.3714(10) 1.2222(4) 0.077(4) Uani 1 1 d G U . . . 
H47A H 0.6702 0.3059 1.1983 0.093 Uiso 1 1 calc R U . . . 
C48 C 0.6030(5) 0.4976(10) 1.1979(3) 0.051(3) Uani 1 1 d DG U . . . 
C49 C 0.5577(7) 0.5934(10) 1.2329(3) 0.091(5) Uani 1 1 d DG U . . . 
C50 C 0.5488(7) 0.5631(11) 1.2921(3) 0.084(5) Uani 1 1 d DG U . . . 
H50A H 0.5179 0.6286 1.3159 0.101 Uiso 1 1 calc R U . . . 
C51 C 0.686(3) 0.084(2) 1.2719(13) 0.117(8) Uani 0.5 1 d D U P D 1 
H51A H 0.7180 0.0126 1.2961 0.176 Uiso 0.5 1 calc R U P D 1 
H51B H 0.6316 0.0414 1.2608 0.176 Uiso 0.5 1 calc R U P D 1 
H51C H 0.7178 0.1058 1.2366 0.176 Uiso 0.5 1 calc R U P D 1 
C51X C 0.7461(18) 0.157(4) 1.2759(14) 0.117(8) Uani 0.5 1 d D U P D 2 
H51D H 0.7679 0.0725 1.2986 0.176 Uiso 0.5 1 calc R U P D 2 
H51E H 0.7293 0.1231 1.2366 0.176 Uiso 0.5 1 calc R U P D 2 
H51F H 0.7900 0.2320 1.2729 0.176 Uiso 0.5 1 calc R U P D 2 
C52 C 0.4484(11) 0.786(2) 1.2380(8) 0.122(6) Uani 1 1 d D U . . . 
H52A H 0.4249 0.8634 1.2123 0.184 Uiso 1 1 calc R U . . . 
H52B H 0.4038 0.7175 1.2488 0.184 Uiso 1 1 calc R U . . . 
H52C H 0.4724 0.8321 1.2735 0.184 Uiso 1 1 calc R U . . . 
C53 C 0.6115(7) 0.5486(16) 1.1344(6) 0.047(3) Uani 1 1 d . U . . . 
H53A H 0.6152 0.4611 1.1086 0.056 Uiso 1 1 calc R U . . . 
H53B H 0.5608 0.6053 1.1225 0.056 Uiso 1 1 calc R U . . . 
Cl1 Cl 0.90926(19) 1.0393(6) 0.94653(16) 0.0511(8) Uani 1 1 d . U . . . 
O13 O 0.8291(5) 1.0073(11) 0.9449(5) 0.0772(7) Uani 0.684(12) 1 d D U P E 1 
O14 O 0.9478(7) 0.9042(9) 0.9821(5) 0.0774(9) Uani 0.684(12) 1 d D U P E 1 
O13X O 0.8678(11) 0.9342(11) 0.9664(5) 0.0772(7) Uani 0.316(12) 1 d D U P E 2 
O14X O 0.8263(7) 1.1342(18) 0.9144(6) 0.0774(9) Uani 0.316(12) 1 d D U P E 2 
O15 O 0.9503(7) 1.0249(12) 0.8958(4) 0.111(4) Uani 1 1 d D U . . . 
O16 O 0.9342(6) 1.1522(8) 0.9797(5) 0.101(4) Uani 1 1 d D U . . . 
Cl2 Cl 0.58469(19) 0.4836(6) 0.94064(16) 0.0450(8) Uani 1 1 d . U . . . 
O17 O 0.6658(5) 0.5340(12) 0.9196(5) 0.060(3) Uani 1 1 d . U . . . 
O18 O 0.5318(7) 0.6062(13) 0.9529(6) 0.083(3) Uani 1 1 d . U . . . 
O19 O 0.5987(9) 0.4050(17) 0.9948(6) 0.104(4) Uani 1 1 d . U . . . 
O20 O 0.5480(8) 0.3859(18) 0.9025(7) 0.116(5) Uani 1 1 d . U . . . 
  
  
_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 
Hg1 S2 2.419(3) . ? 
Hg1 S1 2.426(3) . ? 
Hg1 O13X 2.509(10) . ? 
Hg1 O3 2.630(8) . ? 
Hg1 O2 2.632(9) . ? 
O1 C12 1.379(8) . ? 
O1 C1 1.430(16) . ? 
O2 C4 1.428(18) . ? 
O2 C5 1.443(16) . ? 
O3 C6 1.384(18) . ? 
O3 C7 1.430(17) . ? 
O4 C15 1.397(8) . ? 
O4 C10 1.423(14) . ? 
O5 C19 1.421(10) . ? 
O5 C24X 1.4501(14) . ? 
O5 C24 1.4506(14) . ? 
O6 C22 1.399(11) . ? 
O6 C25 1.4504(11) . ? 
O6 C25X 1.4504(11) . ? 
O7 C28 1.386(10) . ? 
O7 C33 1.4502(14) . ? 
O8 C31 1.372(10) . ? 
O8 C34 1.4497(14) . ? 
O9 C37 1.364(10) . ? 
O9 C42X 1.4498(14) . ? 
O9 C42 1.4503(15) . ? 
O10 C40 1.358(11) . ? 
O10 C43 1.4501(14) . ? 
O11 C46 1.411(10) . ? 
O11 C51X 1.4502(14) . ? 
O11 C51 1.4503(14) . ? 
O12 C49 1.367(9) . ? 
O12 C52 1.4505(14) . ? 
S1 C3 1.808(13) . ? 
S1 C2 1.816(13) . ? 
S2 C8 1.825(13) . ? 
S2 C9 1.889(12) . ? 
C1 C2 1.514(17) . ? 
C3 C4 1.47(2) . ? 
C5 C6 1.58(3) . ? 
C7 C8 1.52(2) . ? 
C9 C10 1.465(18) . ? 
C11 C12 1.3900 . ? 
C11 C16 1.3900 . ? 
C11 C53 1.525(12) . ? 
C12 C13 1.3900 . ? 
C13 C14 1.3900 . ? 
C14 C15 1.3900 . ? 
C14 C17 1.533(11) . ? 
C15 C16 1.3900 . ? 
C17 C18 1.552(13) . ? 
C18 C19 1.3900 . ? 
C18 C23 1.3900 . ? 
C19 C20 1.3900 . ? 
C20 C21 1.3900 . ? 
C21 C22 1.3900 . ? 
C21 C26 1.576(18) . ? 
C22 C23 1.3900 . ? 
C26 C27 1.52(2) . ? 
C27 C28 1.3900 . ? 
C27 C32 1.3900 . ? 
C28 C29 1.3900 . ? 
C29 C30 1.3900 . ? 
C30 C31 1.3900 . ? 
C30 C35 1.595(18) . ? 
C31 C32 1.3900 . ? 
C35 C36 1.515(16) . ? 
C36 C37 1.3900 . ? 
C36 C41 1.3900 . ? 
C37 C38 1.3900 . ? 
C38 C39 1.3900 . ? 
C39 C40 1.3900 . ? 
C39 C44 1.489(18) . ? 
C40 C41 1.3900 . ? 
C44 C45 1.570(16) . ? 
C45 C46 1.3900 . ? 
C45 C50 1.3900 . ? 
C46 C47 1.3900 . ? 
C47 C48 1.3900 . ? 
C48 C49 1.3900 . ? 
C48 C53 1.532(14) . ? 
C49 C50 1.3900 . ? 
Cl1 O13X 1.249(9) . ? 
Cl1 O13 1.307(9) . ? 
Cl1 O16 1.329(9) . ? 
Cl1 O15 1.349(10) . ? 
Cl1 O14 1.585(10) . ? 
Cl1 O14X 1.726(12) . ? 
Cl2 O20 1.364(13) . ? 
Cl2 O18 1.423(11) . ? 
Cl2 O19 1.440(13) . ? 
Cl2 O17 1.460(9) . ? 
  
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 
S2 Hg1 S1 148.48(10) . . ? 
S2 Hg1 O13X 105.7(4) . . ? 
S1 Hg1 O13X 78.5(4) . . ? 
S2 Hg1 O3 75.5(2) . . ? 
S1 Hg1 O3 136.0(2) . . ? 
O13X Hg1 O3 93.2(5) . . ? 
S2 Hg1 O2 137.2(2) . . ? 
S1 Hg1 O2 74.3(2) . . ? 
O13X Hg1 O2 74.6(3) . . ? 
O3 Hg1 O2 61.9(3) . . ? 
C12 O1 C1 117.0(9) . . ? 
C4 O2 C5 112.4(12) . . ? 
C4 O2 Hg1 109.2(8) . . ? 
C5 O2 Hg1 115.9(8) . . ? 
C6 O3 C7 111.5(12) . . ? 
C6 O3 Hg1 117.2(8) . . ? 
C7 O3 Hg1 107.4(7) . . ? 
C15 O4 C10 118.0(8) . . ? 
C19 O5 C24X 120.2(11) . . ? 
C19 O5 C24 117.1(11) . . ? 
C22 O6 C25 120.4(11) . . ? 
C22 O6 C25X 118.7(12) . . ? 
C25 O6 C25X 72(3) . . ? 
C28 O7 C33 122.5(9) . . ? 
C31 O8 C34 125.1(11) . . ? 
C37 O9 C42X 125.9(12) . . ? 
C37 O9 C42 123.3(12) . . ? 
C40 O10 C43 123.4(12) . . ? 
C46 O11 C51X 121.2(11) . . ? 
C46 O11 C51 122.4(11) . . ? 
C49 O12 C52 122.5(9) . . ? 
C3 S1 C2 102.8(8) . . ? 
C3 S1 Hg1 105.4(5) . . ? 
C2 S1 Hg1 105.9(4) . . ? 
C8 S2 C9 102.3(6) . . ? 
C8 S2 Hg1 104.6(5) . . ? 
C9 S2 Hg1 105.1(4) . . ? 
O1 C1 C2 112.2(11) . . ? 
C1 C2 S1 112.2(9) . . ? 
C4 C3 S1 116.4(10) . . ? 
O2 C4 C3 107.3(14) . . ? 
O2 C5 C6 104.4(13) . . ? 
O3 C6 C5 103.2(14) . . ? 
O3 C7 C8 106.2(11) . . ? 
C7 C8 S2 111.1(8) . . ? 
C10 C9 S2 113.0(9) . . ? 
O4 C10 C9 113.4(11) . . ? 
C12 C11 C16 120.0 . . ? 
C12 C11 C53 121.3(7) . . ? 
C16 C11 C53 118.4(7) . . ? 
O1 C12 C13 121.6(7) . . ? 
O1 C12 C11 118.1(7) . . ? 
C13 C12 C11 120.0 . . ? 
C12 C13 C14 120.0 . . ? 
C15 C14 C13 120.0 . . ? 
C15 C14 C17 121.6(7) . . ? 
C13 C14 C17 118.4(7) . . ? 
C14 C15 C16 120.0 . . ? 
C14 C15 O4 116.8(6) . . ? 
C16 C15 O4 123.0(6) . . ? 
C15 C16 C11 120.0 . . ? 
C14 C17 C18 115.8(8) . . ? 
C19 C18 C23 120.0 . . ? 
C19 C18 C17 119.3(6) . . ? 
C23 C18 C17 120.4(6) . . ? 
C18 C19 C20 120.0 . . ? 
C18 C19 O5 120.00(6) . . ? 
C20 C19 O5 119.99(6) . . ? 
C21 C20 C19 120.0 . . ? 
C20 C21 C22 120.0 . . ? 
C20 C21 C26 125.9(9) . . ? 
C22 C21 C26 113.6(9) . . ? 
C23 C22 C21 120.0 . . ? 
C23 C22 O6 120.00(6) . . ? 
C21 C22 O6 120.00(6) . . ? 
C22 C23 C18 120.0 . . ? 
C27 C26 C21 112.3(13) . . ? 
C28 C27 C32 120.0 . . ? 
C28 C27 C26 121.1(9) . . ? 
C32 C27 C26 118.8(9) . . ? 
O7 C28 C29 119.99(6) . . ? 
O7 C28 C27 119.98(6) . . ? 
C29 C28 C27 120.0 . . ? 
C30 C29 C28 120.0 . . ? 
C31 C30 C29 120.0 . . ? 
C31 C30 C35 119.68(9) . . ? 
C29 C30 C35 119.72(9) . . ? 
O8 C31 C30 119.80(9) . . ? 
O8 C31 C32 119.84(9) . . ? 
C30 C31 C32 120.0 . . ? 
C31 C32 C27 120.0 . . ? 
C36 C35 C30 112.9(10) . . ? 
C37 C36 C41 120.0 . . ? 
C37 C36 C35 115.0(7) . . ? 
C41 C36 C35 125.0(7) . . ? 
O9 C37 C38 119.99(6) . . ? 
O9 C37 C36 119.98(6) . . ? 
C38 C37 C36 120.0 . . ? 
C37 C38 C39 120.0 . . ? 
C40 C39 C38 120.0 . . ? 
C40 C39 C44 120.0(10) . . ? 
C38 C39 C44 120.0(10) . . ? 
O10 C40 C39 117.9(9) . . ? 
O10 C40 C41 122.1(9) . . ? 
C39 C40 C41 120.0 . . ? 
C40 C41 C36 120.0 . . ? 
C39 C44 C45 114.7(12) . . ? 
C46 C45 C50 120.0 . . ? 
C46 C45 C44 119.3(9) . . ? 
C50 C45 C44 120.5(9) . . ? 
C45 C46 C47 120.0 . . ? 
C45 C46 O11 122.0(7) . . ? 
C47 C46 O11 117.8(7) . . ? 
C46 C47 C48 120.0 . . ? 
C49 C48 C47 120.0 . . ? 
C49 C48 C53 114.4(7) . . ? 
C47 C48 C53 125.5(7) . . ? 
O12 C49 C48 119.74(9) . . ? 
O12 C49 C50 119.78(9) . . ? 
C48 C49 C50 120.0 . . ? 
C49 C50 C45 120.0 . . ? 
C11 C53 C48 111.7(8) . . ? 
O13X Cl1 O16 122.2(6) . . ? 
O13 Cl1 O16 117.8(5) . . ? 
O13X Cl1 O15 120.6(6) . . ? 
O13 Cl1 O15 116.3(6) . . ? 
O16 Cl1 O15 114.9(5) . . ? 
O13 Cl1 O14 102.2(5) . . ? 
O16 Cl1 O14 101.2(5) . . ? 
O15 Cl1 O14 100.2(4) . . ? 
O13X Cl1 O14X 97.4(5) . . ? 
O16 Cl1 O14X 94.3(5) . . ? 
O15 Cl1 O14X 93.6(5) . . ? 
Cl1 O13X Hg1 155.3(13) . . ? 
O20 Cl2 O18 112.6(9) . . ? 
O20 Cl2 O19 106.5(10) . . ? 
O18 Cl2 O19 107.3(8) . . ? 
O20 Cl2 O17 111.2(7) . . ? 
O18 Cl2 O17 110.6(6) . . ? 
O19 Cl2 O17 108.3(7) . . ? 
  
_refine_diff_density_max    1.076 
_refine_diff_density_min   -0.905 
_refine_diff_density_rms    0.121 
  
# start Validation Reply Form
_vrf_PLAT602_1
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: The unit cell of 1 includes large region of solvent molecules.
 Since the thermal parameters of the atoms of the CHCl3 molecule was
 not satisfactory, we have resorted to SQUEEZE program.
;
# end Validation Reply Form



#===END

 
 
data_2 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C159 H190 Hg4 I8 O36 S6'  
_chemical_formula_sum 
 'C159 H190 Hg4 I8 O36 S6' 
_chemical_formula_weight          4687.03 
  
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' 
 'O'  'O'   0.0106   0.0060 
 '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' 
 'I'  'I'  -0.4742   1.8119 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Hg'  'Hg'  -2.3894   9.2266 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    C2 
_symmetry_space_group_name_Hall   'C 2y' 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z' 
  
_cell_length_a                    47.5683(8) 
_cell_length_b                    14.9566(2) 
_cell_length_c                    12.0028(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  94.5860(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      8512.2(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9941 
_cell_measurement_theta_min       2.25 
_cell_measurement_theta_max       19.50 
  
_exptl_crystal_description        Needle 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.33 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.829 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4544 
_exptl_absorpt_coefficient_mu     5.191 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.2792 
_exptl_absorpt_correction_T_max   0.7126 
_exptl_absorpt_process_details    SADABS 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             71280 
_diffrn_reflns_av_R_equivalents   0.0502 
_diffrn_reflns_av_sigmaI/netI     0.0773 
_diffrn_reflns_limit_h_min        -58 
_diffrn_reflns_limit_h_max        58 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          0.86 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              16583 
_reflns_number_gt                 10355 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0866P)²+101.9735P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.008(8) 
_refine_ls_number_reflns          16583 
_refine_ls_number_parameters      989 
_refine_ls_number_restraints      69 
_refine_ls_R_factor_all           0.1243 
_refine_ls_R_factor_gt            0.0757 
_refine_ls_wR_factor_ref          0.2155 
_refine_ls_wR_factor_gt           0.1835 
_refine_ls_goodness_of_fit_ref    1.049 
_refine_ls_restrained_S_all       1.050 
_refine_ls_shift/su_max           0.002 
_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 
Hg1 Hg 0.811382(15) -0.50964(8) 0.05237(10) 0.1196(4) Uani 1 1 d . . . 
I1 I 0.85167(2) -0.39430(8) 0.00430(12) 0.0769(4) Uani 1 1 d . A . 
I3 I 0.80252(4) -0.5897(2) 0.2437(3) 0.2045(15) Uani 1 1 d . A . 
Hg2 Hg 0.86780(6) -0.51571(13) -0.16616(10) 0.0673(8) Uani 0.580(6) 1 d P A 1 
I2 I 0.82343(7) -0.6385(2) -0.1447(4) 0.0966(12) Uani 0.580(6) 1 d P A 1 
I4 I 0.87966(16) -0.4473(5) -0.3521(5) 0.153(2) Uani 0.580(6) 1 d P A 1 
Hg2' Hg 0.85396(8) -0.5569(2) -0.1683(2) 0.0826(9) Uani 0.420(6) 1 d P A 2 
I2' I 0.81181(10) -0.6526(2) -0.0963(4) 0.0678(11) Uani 0.420(6) 1 d P A 2 
I4' I 0.87228(16) -0.4931(4) -0.3651(5) 0.102(2) Uani 0.420(6) 1 d P A 2 
O1 O 0.6084(2) -0.6764(10) -0.2383(8) 0.090(4) Uani 1 1 d . . . 
O2 O 0.6692(3) -0.4313(8) -0.4058(13) 0.086(4) Uani 1 1 d . . . 
O3 O 0.7240(4) -0.3753(13) -0.2181(15) 0.152(8) Uani 1 1 d . . . 
O4 O 0.7086(2) -0.5660(11) -0.0161(10) 0.082(4) Uani 1 1 d . . . 
O5 O 0.5389(4) -0.4818(13) -0.4160(14) 0.128(5) Uani 1 1 d U . . 
O6 O 0.6261(2) -0.3665(10) -0.1161(9) 0.083(4) Uani 1 1 d . . . 
O7 O 0.59019(19) -0.4765(6) -0.7923(7) 0.054(2) Uani 1 1 d . . . 
O8 O 0.6141(3) -0.2160(8) -0.4745(11) 0.110(6) Uani 1 1 d . . . 
O9 O 0.6734(5) -0.6992(15) -0.7232(17) 0.149(7) Uani 1 1 d U . . 
O10 O 0.6920(3) -0.3321(12) -0.6911(13) 0.146(8) Uani 1 1 d . . . 
O11 O 0.6900(5) -0.8282(15) -0.321(2) 0.151(7) Uani 1 1 d U . . 
O12 O 0.7547(4) -0.5431(15) -0.4477(13) 0.139(9) Uani 1 1 d . . . 
O13 O 0.94326(15) -0.7531(5) 0.0397(7) 0.0386(19) Uani 1 1 d . . . 
O14 O 0.9660(2) -0.4397(7) -0.0786(9) 0.066(3) Uani 1 1 d . . . 
O15 O 0.97343(17) -0.6425(6) -0.3237(7) 0.047(2) Uani 1 1 d . . . 
O16 O 1.07806(17) -0.4784(6) -0.2706(9) 0.058(3) Uani 1 1 d . . . 
O17 O 0.97867(18) -0.3040(7) -0.3572(6) 0.052(2) Uani 1 1 d . . . 
O18 O 1.05499(16) -0.2075(6) -0.0055(6) 0.043(2) Uani 1 1 d . . . 
S1 S 0.60885(11) -0.6065(4) -0.5007(3) 0.0812(14) Uani 1 1 d . . . 
S2 S 0.76273(8) -0.4609(3) -0.0493(4) 0.0685(11) Uani 1 1 d . A . 
S3 S 0.90185(7) -0.6051(2) -0.0380(3) 0.0531(8) Uani 1 1 d . . . 
C1 C 0.6081(4) -0.7348(16) -0.3268(13) 0.097(7) Uani 1 1 d . . . 
H1A H 0.5882 -0.7484 -0.3511 0.116 Uiso 1 1 calc R . . 
H1B H 0.6170 -0.7914 -0.2996 0.116 Uiso 1 1 calc R . . 
C2 C 0.6230(4) -0.7036(11) -0.4307(12) 0.072(5) Uani 1 1 d . . . 
H2A H 0.6223 -0.7534 -0.4852 0.086 Uiso 1 1 calc R . . 
H2B H 0.6430 -0.6921 -0.4070 0.086 Uiso 1 1 calc R . . 
C3 C 0.6279(3) -0.5192(10) -0.4269(10) 0.051(3) Uani 1 1 d . . . 
H3A H 0.6181 -0.4619 -0.4444 0.062 Uiso 1 1 calc R . . 
H3B H 0.6273 -0.5300 -0.3458 0.062 Uiso 1 1 calc R . . 
C4 C 0.6580(3) -0.5096(12) -0.4521(13) 0.068(4) Uani 1 1 d . . . 
H4A H 0.6690 -0.5614 -0.4212 0.081 Uiso 1 1 calc R . . 
H4B H 0.6592 -0.5088 -0.5340 0.081 Uiso 1 1 calc R . . 
C5 C 0.6854(8) -0.4441(16) -0.329(2) 0.161(15) Uani 1 1 d . . . 
H5A H 0.6974 -0.4953 -0.3473 0.193 Uiso 1 1 calc R . . 
H5B H 0.6749 -0.4618 -0.2650 0.193 Uiso 1 1 calc R . . 
C6 C 0.7042(4) -0.367(2) -0.2941(19) 0.129(11) Uani 1 1 d . . . 
H6A H 0.7128 -0.3460 -0.3618 0.155 Uiso 1 1 calc R . . 
H6B H 0.6919 -0.3185 -0.2708 0.155 Uiso 1 1 calc R . . 
C7 C 0.7422(5) -0.321(2) -0.174(3) 0.171(17) Uani 1 1 d . A . 
H7A H 0.7316 -0.2756 -0.1352 0.205 Uiso 1 1 calc R . . 
H7B H 0.7505 -0.2906 -0.2368 0.205 Uiso 1 1 calc R . . 
C8 C 0.7651(5) -0.3490(14) -0.0982(18) 0.096(6) Uani 1 1 d . . . 
H8A H 0.7662 -0.3082 -0.0330 0.115 Uiso 1 1 calc R A . 
H8B H 0.7828 -0.3425 -0.1353 0.115 Uiso 1 1 calc R . . 
C9 C 0.7395(4) -0.458(2) 0.0653(16) 0.123(10) Uani 1 1 d . . . 
H9A H 0.7460 -0.5019 0.1231 0.148 Uiso 1 1 calc R A . 
H9B H 0.7403 -0.3976 0.1001 0.148 Uiso 1 1 calc R . . 
C10 C 0.7105(3) -0.478(2) 0.0232(15) 0.110(9) Uani 1 1 d . A . 
H10A H 0.6977 -0.4699 0.0838 0.132 Uiso 1 1 calc R . . 
H10B H 0.7044 -0.4362 -0.0381 0.132 Uiso 1 1 calc R . . 
C11 C 0.6834(3) -0.6676(13) -0.1356(15) 0.068(5) Uani 1 1 d . . . 
C12 C 0.6828(3) -0.5917(16) -0.0715(11) 0.075(6) Uani 1 1 d . . . 
C13 C 0.6576(3) -0.5509(13) -0.0507(10) 0.065(5) Uani 1 1 d . . . 
H13A H 0.6575 -0.5023 0.0001 0.078 Uiso 1 1 calc R B . 
C14 C 0.6326(3) -0.5815(15) -0.1045(11) 0.076(6) Uani 1 1 d . . . 
C15 C 0.6327(4) -0.6524(15) -0.1823(14) 0.078(5) Uani 1 1 d . . . 
C16 C 0.6574(4) -0.6955(14) -0.1945(12) 0.077(5) Uani 1 1 d . . . 
H16A H 0.6575 -0.7455 -0.2433 0.092 Uiso 1 1 calc R . . 
C17 C 0.6047(3) -0.5328(18) -0.0845(13) 0.095(7) Uani 1 1 d . . . 
H17A H 0.5901 -0.5784 -0.0745 0.114 Uiso 1 1 calc R B . 
H17B H 0.6076 -0.4989 -0.0137 0.114 Uiso 1 1 calc R . . 
C18 C 0.5937(3) -0.470(2) -0.1745(12) 0.095(8) Uani 1 1 d . B . 
C19 C 0.6043(4) -0.3832(19) -0.1935(16) 0.090(7) Uani 1 1 d . . . 
C20 C 0.5926(4) -0.3433(16) -0.2803(15) 0.096(7) Uani 1 1 d . B . 
H20A H 0.5998 -0.2856 -0.2949 0.116 Uiso 1 1 calc R . . 
C21 C 0.5715(4) -0.3719(13) -0.3533(15) 0.076(5) Uani 1 1 d U . . 
C22 C 0.5621(4) -0.4495(15) -0.3389(18) 0.086(5) Uani 1 1 d U B . 
C23 C 0.5701(3) -0.501(2) -0.2500(14) 0.100(8) Uani 1 1 d . . . 
H23 H 0.5608 -0.5554 -0.2367 0.120 Uiso 1 1 calc R B . 
C24 C 0.6410(5) -0.2844(19) -0.137(2) 0.134(10) Uani 1 1 d . . . 
H24A H 0.6566 -0.2767 -0.0794 0.201 Uiso 1 1 calc R B . 
H24B H 0.6280 -0.2337 -0.1345 0.201 Uiso 1 1 calc R . . 
H24C H 0.6484 -0.2874 -0.2106 0.201 Uiso 1 1 calc R . . 
C25 C 0.5344(8) -0.584(3) -0.415(3) 0.189(15) Uani 1 1 d U B 1 
H25A H 0.5491 -0.6123 -0.3647 0.284 Uiso 1 1 calc R B 1 
H25B H 0.5355 -0.6080 -0.4909 0.284 Uiso 1 1 calc R B 1 
H25C H 0.5159 -0.5979 -0.3894 0.284 Uiso 1 1 calc R B 1 
C26 C 0.5636(5) -0.3119(15) -0.4561(17) 0.095(6) Uani 1 1 d U B 1 
H26A H 0.5439 -0.3249 -0.4848 0.114 Uiso 1 1 calc R B 1 
H26B H 0.5645 -0.2485 -0.4324 0.114 Uiso 1 1 calc R B 1 
C27 C 0.5827(4) -0.3250(13) -0.5496(13) 0.075(5) Uani 1 1 d . B 1 
C28 C 0.6072(4) -0.2836(10) -0.5492(14) 0.068(5) Uani 1 1 d . B 1 
C29 C 0.6267(4) -0.2999(8) -0.6293(14) 0.067(5) Uani 1 1 d . B 1 
H29A H 0.6438 -0.2669 -0.6287 0.080 Uiso 1 1 calc R B 1 
C30 C 0.6201(3) -0.3667(8) -0.7105(10) 0.045(3) Uani 1 1 d . B 1 
C31 C 0.5953(3) -0.4117(9) -0.7093(11) 0.050(3) Uani 1 1 d . B 1 
C32 C 0.5764(3) -0.3938(12) -0.6288(13) 0.063(4) Uani 1 1 d . B 1 
H32A H 0.5595 -0.4274 -0.6271 0.075 Uiso 1 1 calc R B 1 
C33 C 0.6426(6) -0.189(2) -0.455(2) 0.169(15) Uani 1 1 d . B 1 
H33A H 0.6440 -0.1418 -0.3981 0.254 Uiso 1 1 calc R B 1 
H33B H 0.6493 -0.1659 -0.5246 0.254 Uiso 1 1 calc R B 1 
H33C H 0.6541 -0.2401 -0.4289 0.254 Uiso 1 1 calc R B 1 
C34 C 0.5647(4) -0.5257(13) -0.7937(16) 0.086(6) Uani 1 1 d . B 1 
H34A H 0.5639 -0.5688 -0.8553 0.129 Uiso 1 1 calc R B 1 
H34B H 0.5487 -0.4846 -0.8040 0.129 Uiso 1 1 calc R B 1 
H34C H 0.5640 -0.5576 -0.7227 0.129 Uiso 1 1 calc R B 1 
C35 C 0.6417(3) -0.3888(10) -0.7938(11) 0.056(4) Uani 1 1 d . B 1 
H35A H 0.6317 -0.4150 -0.8615 0.068 Uiso 1 1 calc R B 1 
H35B H 0.6506 -0.3324 -0.8163 0.068 Uiso 1 1 calc R B 1 
C36 C 0.6643(3) -0.4515(13) -0.7514(11) 0.059(4) Uani 1 1 d . B 1 
C37 C 0.6899(3) -0.4240(14) -0.7002(13) 0.080(6) Uani 1 1 d . B 1 
C38 C 0.7109(4) -0.492(3) -0.6657(16) 0.113(11) Uani 1 1 d . B 1 
H38A H 0.7293 -0.4729 -0.6390 0.136 Uiso 1 1 calc R B 1 
C39 C 0.7054(5) -0.578(2) -0.6700(15) 0.106(9) Uani 1 1 d . B 1 
C40 C 0.6798(5) -0.6075(16) -0.7201(15) 0.099(7) Uani 1 1 d . B 1 
C41 C 0.6601(3) -0.5432(13) -0.7611(11) 0.064(5) Uani 1 1 d . B 1 
H41A H 0.6429 -0.5636 -0.7978 0.077 Uiso 1 1 calc R B 1 
C42 C 0.7161(7) -0.296(2) -0.626(3) 0.20(2) Uani 1 1 d . B 1 
H42A H 0.7145 -0.2303 -0.6246 0.307 Uiso 1 1 calc R B 1 
H42B H 0.7333 -0.3127 -0.6601 0.307 Uiso 1 1 calc R B 1 
H42C H 0.7166 -0.3190 -0.5498 0.307 Uiso 1 1 calc R B 1 
C43 C 0.6428(7) -0.729(2) -0.754(3) 0.152(11) Uani 1 1 d U B 1 
H43A H 0.6418 -0.7947 -0.7520 0.228 Uiso 1 1 calc R B 1 
H43B H 0.6367 -0.7083 -0.8298 0.228 Uiso 1 1 calc R B 1 
H43C H 0.6304 -0.7040 -0.7009 0.228 Uiso 1 1 calc R B 1 
C44 C 0.7273(5) -0.642(2) -0.6287(14) 0.173(17) Uani 1 1 d . B 1 
H44A H 0.7460 -0.6138 -0.6309 0.207 Uiso 1 1 calc R B 1 
H44B H 0.7266 -0.6944 -0.6796 0.207 Uiso 1 1 calc R B 1 
C45 C 0.7238(3) -0.6763(12) -0.5050(14) 0.066(4) Uani 1 1 d U B 1 
C46 C 0.7383(4) -0.606(2) -0.4219(15) 0.108(9) Uani 1 1 d . B 1 
C47 C 0.7338(3) -0.6274(13) -0.3079(12) 0.067(5) Uani 1 1 d . B 1 
H47A H 0.7423 -0.5914 -0.2492 0.080 Uiso 1 1 calc R B 1 
C48 C 0.7172(5) -0.7004(13) -0.2821(14) 0.083(6) Uani 1 1 d . B 1 
C49 C 0.7051(5) -0.769(2) -0.365(2) 0.134(13) Uani 1 1 d . B 1 
C50 C 0.7090(4) -0.7420(14) -0.4619(18) 0.090(6) Uani 1 1 d U B 1 
H50A H 0.6989 -0.7766 -0.5182 0.108 Uiso 1 1 calc R B 1 
C51 C 0.7779(9) -0.515(4) -0.386(4) 0.29(3) Uani 1 1 d . B 1 
H51A H 0.7867 -0.4661 -0.4244 0.429 Uiso 1 1 calc R B 1 
H51B H 0.7913 -0.5649 -0.3751 0.429 Uiso 1 1 calc R B 1 
H51C H 0.7726 -0.4945 -0.3129 0.429 Uiso 1 1 calc R B 1 
C52 C 0.6777(10) -0.886(3) -0.421(4) 0.223(18) Uani 1 1 d U B 1 
H52A H 0.6662 -0.9346 -0.3930 0.335 Uiso 1 1 calc R B 1 
H52B H 0.6932 -0.9120 -0.4598 0.335 Uiso 1 1 calc R B 1 
H52C H 0.6659 -0.8490 -0.4731 0.335 Uiso 1 1 calc R B 1 
C53 C 0.7098(5) -0.7168(16) -0.1603(16) 0.103(7) Uani 1 1 d . B 1 
H53A H 0.7071 -0.7817 -0.1485 0.124 Uiso 1 1 calc R B 1 
H53B H 0.7257 -0.6966 -0.1080 0.124 Uiso 1 1 calc R B 1 
C54 C 0.9227(3) -0.7758(8) -0.0505(11) 0.041(3) Uani 1 1 d . A 1 
H54A H 0.9059 -0.8017 -0.0190 0.050 Uiso 1 1 calc R A 1 
H54B H 0.9307 -0.8219 -0.0979 0.050 Uiso 1 1 calc R A 1 
C55 C 0.9139(3) -0.6976(9) -0.1207(11) 0.047(3) Uani 1 1 d . A 1 
H55A H 0.8985 -0.7158 -0.1766 0.057 Uiso 1 1 calc R A 1 
H55B H 0.9300 -0.6775 -0.1616 0.057 Uiso 1 1 calc R A 1 
C56 C 0.9312(7) -0.5355(14) -0.017(3) 0.175(16) Uani 1 1 d D A 1 
H56A H 0.9244 -0.4801 0.0169 0.210 Uiso 1 1 calc R A 1 
H56B H 0.9439 -0.5648 0.0413 0.210 Uiso 1 1 calc R A 1 
C57 C 0.9486(5) -0.5075(15) -0.099(2) 0.152(13) Uani 1 1 d D A 1 
H57A H 0.9601 -0.5596 -0.1188 0.182 Uiso 1 1 calc R A 1 
H57B H 0.9362 -0.4922 -0.1667 0.182 Uiso 1 1 calc R A 1 
C58 C 0.9957(4) -0.4554(17) -0.0579(14) 0.101(7) Uani 1 1 d . . 1 
H58A H 1.0081 -0.4648 -0.1151 0.121 Uiso 1 1 calc R . 1 
C59 C 1.0087(2) -0.7499(7) -0.1090(9) 0.031(2) Uani 1 1 d . . 1 
C60 C 0.9803(2) -0.7523(7) -0.0892(10) 0.034(3) Uani 1 1 d . A 1 
H60A H 0.9665 -0.7550 -0.1508 0.041 Uiso 1 1 calc R A 1 
C61 C 0.9719(2) -0.7508(7) 0.0168(9) 0.031(2) Uani 1 1 d . . 1 
C62 C 1.0177(2) -0.7470(8) -0.2256(10) 0.035(3) Uani 1 1 d . C 1 
H62A H 1.0032 -0.7769 -0.2764 0.042 Uiso 1 1 calc R C 1 
H62B H 1.0355 -0.7808 -0.2281 0.042 Uiso 1 1 calc R C 1 
C63 C 1.0222(2) -0.6513(7) -0.2682(9) 0.031(2) Uani 1 1 d . C 1 
C64 C 1.0478(2) -0.6113(8) -0.2580(9) 0.037(3) Uani 1 1 d . C 1 
H64A H 1.0637 -0.6457 -0.2302 0.045 Uiso 1 1 calc R C 1 
C65 C 1.0522(2) -0.5219(8) -0.2864(9) 0.036(3) Uani 1 1 d . C 1 
C66 C 1.0297(2) -0.4713(8) -0.3296(8) 0.033(2) Uani 1 1 d . C 1 
C67 C 1.0033(2) -0.5105(9) -0.3441(9) 0.039(3) Uani 1 1 d . C 1 
H67A H 0.9876 -0.4769 -0.3752 0.047 Uiso 1 1 calc R C 1 
C68 C 0.9997(2) -0.6000(8) -0.3127(9) 0.032(2) Uani 1 1 d . C 1 
C69 C 1.1023(3) -0.5347(12) -0.2810(15) 0.071(5) Uani 1 1 d . C 1 
H69A H 1.1196 -0.4989 -0.2690 0.107 Uiso 1 1 calc R C 1 
H69B H 1.1013 -0.5610 -0.3560 0.107 Uiso 1 1 calc R C 1 
H69C H 1.1026 -0.5825 -0.2251 0.107 Uiso 1 1 calc R C 1 
C70 C 0.9514(3) -0.6007(11) -0.3931(11) 0.056(4) Uani 1 1 d . C 1 
H70A H 0.9343 -0.6373 -0.3940 0.084 Uiso 1 1 calc R C 1 
H70B H 0.9572 -0.5950 -0.4693 0.084 Uiso 1 1 calc R C 1 
H70C H 0.9476 -0.5413 -0.3634 0.084 Uiso 1 1 calc R C 1 
C71 C 1.0326(2) -0.3740(8) -0.3594(10) 0.037(3) Uani 1 1 d . C 1 
H71A H 1.0207 -0.3619 -0.4292 0.044 Uiso 1 1 calc R C 1 
H71B H 1.0524 -0.3624 -0.3746 0.044 Uiso 1 1 calc R C 1 
C72 C 1.0245(2) -0.3092(8) -0.2703(9) 0.035(3) Uani 1 1 d . C 1 
C73 C 1.0438(2) -0.2877(8) -0.1805(9) 0.035(3) Uani 1 1 d . C 1 
H73A H 1.0623 -0.3116 -0.1770 0.042 Uiso 1 1 calc R C 1 
C74 C 1.0359(2) -0.2309(8) -0.0954(9) 0.035(3) Uani 1 1 d . C 1 
C75 C 1.0087(2) -0.1984(8) -0.0954(10) 0.036(3) Uani 1 1 d . C 1 
C76 C 0.9900(2) -0.2194(9) -0.1857(9) 0.041(3) Uani 1 1 d . C 1 
H76A H 0.9718 -0.1931 -0.1913 0.049 Uiso 1 1 calc R C 1 
C77 C 0.9974(2) -0.2780(7) -0.2688(9) 0.030(2) Uani 1 1 d . C 1 
C78 C 1.0790(3) -0.2610(13) 0.0168(11) 0.065(4) Uani 1 1 d . C 1 
H78A H 1.0904 -0.2372 0.0818 0.098 Uiso 1 1 calc R C 1 
H78B H 1.0902 -0.2609 -0.0483 0.098 Uiso 1 1 calc R C 1 
H78C H 1.0733 -0.3223 0.0324 0.098 Uiso 1 1 calc R C 1 
C79 C 0.9498(3) -0.2876(13) -0.3470(13) 0.074(5) Uani 1 1 d . C 1 
H79A H 0.9388 -0.3096 -0.4138 0.112 Uiso 1 1 calc R C 1 
H79B H 0.9467 -0.2232 -0.3391 0.112 Uiso 1 1 calc R C 1 
H79C H 0.9439 -0.3187 -0.2809 0.112 Uiso 1 1 calc R C 1 
C80 C 1.0000 -0.1414(10) 0.0000 0.032(3) Uani 1 2 d S . 1 
H80A H 1.0159 -0.1025 0.0270 0.039 Uiso 0.50 1 calc PR . 1 
H80B H 0.9841 -0.1025 -0.0270 0.039 Uiso 0.50 1 calc PR . 1 
  
  
_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 
Hg1 S2 2.632(4) . ? 
Hg1 I3 2.653(2) . ? 
Hg1 I1 2.6754(12) . ? 
Hg1 I2' 2.786(4) . ? 
Hg1 I2 3.140(4) . ? 
I1 Hg2 2.8851(19) . ? 
I1 Hg2' 3.202(3) . ? 
Hg2 S3 2.525(4) . ? 
Hg2 I4 2.559(6) . ? 
Hg2 I2 2.825(3) . ? 
Hg2' I2' 2.663(4) . ? 
Hg2' I4' 2.753(8) . ? 
Hg2' S3 2.754(4) . ? 
O1 C15 1.336(19) . ? 
O1 C1 1.37(2) . ? 
O2 C5 1.17(2) . ? 
O2 C4 1.38(2) . ? 
O3 C7 1.26(3) . ? 
O3 C6 1.26(2) . ? 
O4 C10 1.40(3) . ? 
O4 C12 1.405(19) . ? 
O5 C22 1.46(2) . ? 
O5 C25 1.55(4) . ? 
O6 C19 1.36(2) . ? 
O6 C24 1.45(3) . ? 
O7 C31 1.397(16) . ? 
O7 C34 1.416(16) . ? 
O8 C28 1.374(17) . ? 
O8 C33 1.42(3) . ? 
O9 C40 1.40(3) . ? 
O9 C43 1.54(3) . ? 
O10 C37 1.38(3) . ? 
O10 C42 1.44(2) . ? 
O11 C49 1.28(3) . ? 
O11 C52 1.56(4) . ? 
O12 C46 1.27(3) . ? 
O12 C51 1.35(4) . ? 
O13 C61 1.412(13) . ? 
O13 C54 1.440(14) . ? 
O14 C57 1.32(2) . ? 
O14 C58 1.43(2) . ? 
O15 C68 1.398(13) . ? 
O15 C70 1.429(15) . ? 
O16 C65 1.393(13) . ? 
O16 C69 1.443(18) . ? 
O17 C77 1.384(13) . ? 
O17 C79 1.409(16) . ? 
O18 C74 1.399(13) . ? 
O18 C78 1.404(17) . ? 
S1 C2 1.783(19) . ? 
S1 C3 1.783(15) . ? 
S2 C8 1.78(2) . ? 
S2 C9 1.832(17) . ? 
S3 C56 1.74(3) . ? 
S3 C55 1.823(14) . ? 
C1 C2 1.55(2) . ? 
C3 C4 1.49(2) . ? 
C5 C6 1.50(3) . ? 
C7 C8 1.43(3) . ? 
C9 C10 1.47(2) . ? 
C11 C12 1.37(3) . ? 
C11 C16 1.44(2) . ? 
C11 C53 1.51(3) . ? 
C12 C13 1.38(2) . ? 
C13 C14 1.384(19) . ? 
C14 C15 1.41(3) . ? 
C14 C17 1.55(3) . ? 
C15 C16 1.36(3) . ? 
C17 C18 1.50(3) . ? 
C18 C19 1.41(3) . ? 
C18 C23 1.46(2) . ? 
C19 C20 1.29(3) . ? 
C20 C21 1.35(3) . ? 
C21 C22 1.26(3) . ? 
C21 C26 1.55(3) . ? 
C22 C23 1.35(3) . ? 
C26 C27 1.51(3) . ? 
C27 C28 1.32(2) . ? 
C27 C32 1.42(2) . ? 
C28 C29 1.41(2) . ? 
C29 C30 1.414(18) . ? 
C30 C31 1.360(18) . ? 
C30 C35 1.53(2) . ? 
C31 C32 1.40(2) . ? 
C35 C36 1.49(2) . ? 
C36 C37 1.38(2) . ? 
C36 C41 1.39(2) . ? 
C37 C38 1.46(3) . ? 
C38 C39 1.31(4) . ? 
C39 C40 1.39(3) . ? 
C39 C44 1.47(3) . ? 
C40 C41 1.40(3) . ? 
C44 C45 1.59(3) . ? 
C45 C50 1.34(3) . ? 
C45 C46 1.57(3) . ? 
C46 C47 1.44(2) . ? 
C47 C48 1.40(3) . ? 
C48 C49 1.51(4) . ? 
C48 C53 1.55(3) . ? 
C49 C50 1.26(3) . ? 
C54 C55 1.482(18) . ? 
C56 C57 1.398(4) . ? 
C58 C58 1.42(3) 2_755 ? 
C59 C61 1.383(16) 2_755 ? 
C59 C60 1.388(16) . ? 
C59 C62 1.498(16) . ? 
C60 C61 1.365(17) . ? 
C61 C59 1.383(16) 2_755 ? 
C62 C63 1.539(16) . ? 
C63 C64 1.356(16) . ? 
C63 C68 1.389(16) . ? 
C64 C65 1.399(17) . ? 
C65 C66 1.377(16) . ? 
C66 C67 1.386(16) . ? 
C66 C71 1.508(16) . ? 
C67 C68 1.405(18) . ? 
C71 C72 1.516(17) . ? 
C72 C77 1.374(16) . ? 
C72 C73 1.396(17) . ? 
C73 C74 1.402(17) . ? 
C74 C75 1.384(16) . ? 
C75 C76 1.380(16) . ? 
C75 C80 1.511(15) . ? 
C76 C77 1.393(16) . ? 
C80 C75 1.511(15) 2_755 ? 
  
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 
S2 Hg1 I3 109.38(10) . . ? 
S2 Hg1 I1 109.87(10) . . ? 
I3 Hg1 I1 130.07(8) . . ? 
S2 Hg1 I2' 88.09(13) . . ? 
I3 Hg1 I2' 102.57(13) . . ? 
I1 Hg1 I2' 108.34(12) . . ? 
S2 Hg1 I2 91.55(12) . . ? 
I3 Hg1 I2 115.23(13) . . ? 
I1 Hg1 I2 93.23(10) . . ? 
I2' Hg1 I2 15.23(7) . . ? 
Hg1 I1 Hg2 89.02(8) . . ? 
Hg1 I1 Hg2' 73.24(9) . . ? 
Hg2 I1 Hg2' 15.95(4) . . ? 
S3 Hg2 I4 124.6(2) . . ? 
S3 Hg2 I2 92.75(12) . . ? 
I4 Hg2 I2 123.91(18) . . ? 
S3 Hg2 I1 95.46(10) . . ? 
I4 Hg2 I1 117.15(16) . . ? 
I2 Hg2 I1 95.83(7) . . ? 
Hg2 I2 Hg1 81.50(7) . . ? 
I2' Hg2' I4' 139.7(2) . . ? 
I2' Hg2' S3 106.58(15) . . ? 
I4' Hg2' S3 105.9(2) . . ? 
I2' Hg2' I1 97.64(10) . . ? 
I4' Hg2' I1 108.74(15) . . ? 
S3 Hg2' I1 84.30(12) . . ? 
Hg2' I2' Hg1 80.77(10) . . ? 
C15 O1 C1 121.1(16) . . ? 
C5 O2 C4 112.7(16) . . ? 
C7 O3 C6 133(2) . . ? 
C10 O4 C12 116.4(16) . . ? 
C22 O5 C25 115(2) . . ? 
C19 O6 C24 113.3(19) . . ? 
C31 O7 C34 117.9(11) . . ? 
C28 O8 C33 119.6(16) . . ? 
C40 O9 C43 119(2) . . ? 
C37 O10 C42 118.0(19) . . ? 
C49 O11 C52 105(3) . . ? 
C46 O12 C51 126(2) . . ? 
C61 O13 C54 117.9(9) . . ? 
C57 O14 C58 120.1(17) . . ? 
C68 O15 C70 117.7(9) . . ? 
C65 O16 C69 114.8(10) . . ? 
C77 O17 C79 117.0(9) . . ? 
C74 O18 C78 118.2(10) . . ? 
C2 S1 C3 101.9(7) . . ? 
C8 S2 C9 106.3(13) . . ? 
C8 S2 Hg1 109.7(7) . . ? 
C9 S2 Hg1 102.7(8) . . ? 
C56 S3 C55 104.3(8) . . ? 
C56 S3 Hg2 103.8(12) . . ? 
C55 S3 Hg2 106.5(4) . . ? 
C56 S3 Hg2' 122.8(12) . . ? 
C55 S3 Hg2' 99.9(4) . . ? 
Hg2 S3 Hg2' 19.02(5) . . ? 
O1 C1 C2 116.8(15) . . ? 
C1 C2 S1 116.4(15) . . ? 
C4 C3 S1 115.3(11) . . ? 
O2 C4 C3 110.1(14) . . ? 
O2 C5 C6 116(2) . . ? 
O3 C6 C5 122(2) . . ? 
O3 C7 C8 123(2) . . ? 
C7 C8 S2 114.6(16) . . ? 
C10 C9 S2 110.1(12) . . ? 
O4 C10 C9 110(2) . . ? 
C12 C11 C16 117.3(16) . . ? 
C12 C11 C53 124.8(17) . . ? 
C16 C11 C53 117.4(19) . . ? 
C11 C12 C13 121.6(15) . . ? 
C11 C12 O4 115.7(17) . . ? 
C13 C12 O4 122.2(18) . . ? 
C12 C13 C14 119.6(17) . . ? 
C13 C14 C15 120.6(17) . . ? 
C13 C14 C17 119.1(17) . . ? 
C15 C14 C17 120.2(14) . . ? 
O1 C15 C16 123(2) . . ? 
O1 C15 C14 119.1(18) . . ? 
C16 C15 C14 118.3(16) . . ? 
C15 C16 C11 121.9(19) . . ? 
C18 C17 C14 116.1(12) . . ? 
C19 C18 C23 117(2) . . ? 
C19 C18 C17 125.7(17) . . ? 
C23 C18 C17 117(2) . . ? 
C20 C19 O6 137(3) . . ? 
C20 C19 C18 114.6(19) . . ? 
O6 C19 C18 109(2) . . ? 
C19 C20 C21 129(3) . . ? 
C22 C21 C20 117(2) . . ? 
C22 C21 C26 125.2(19) . . ? 
C20 C21 C26 117(2) . . ? 
C21 C22 C23 123(2) . . ? 
C21 C22 O5 118(2) . . ? 
C23 C22 O5 117.8(19) . . ? 
C22 C23 C18 118(2) . . ? 
C27 C26 C21 113.3(16) . . ? 
C28 C27 C32 118.9(14) . . ? 
C28 C27 C26 121.2(16) . . ? 
C32 C27 C26 119.0(18) . . ? 
C27 C28 O8 120.9(17) . . ? 
C27 C28 C29 123.1(13) . . ? 
O8 C28 C29 115.8(17) . . ? 
C28 C29 C30 118.0(14) . . ? 
C31 C30 C29 119.2(14) . . ? 
C31 C30 C35 122.0(12) . . ? 
C29 C30 C35 118.7(14) . . ? 
C30 C31 C32 121.2(13) . . ? 
C30 C31 O7 115.9(12) . . ? 
C32 C31 O7 122.9(12) . . ? 
C31 C32 C27 119.4(15) . . ? 
C36 C35 C30 114.8(10) . . ? 
C37 C36 C41 116.4(17) . . ? 
C37 C36 C35 123.6(17) . . ? 
C41 C36 C35 120.1(14) . . ? 
O10 C37 C36 112.7(17) . . ? 
O10 C37 C38 128.8(18) . . ? 
C36 C37 C38 119(2) . . ? 
C39 C38 C37 122.8(19) . . ? 
C38 C39 C40 120(2) . . ? 
C38 C39 C44 120(3) . . ? 
C40 C39 C44 121(3) . . ? 
C39 C40 C41 118(2) . . ? 
C39 C40 O9 120(2) . . ? 
C41 C40 O9 122(2) . . ? 
C36 C41 C40 124.2(18) . . ? 
C39 C44 C45 113.7(14) . . ? 
C50 C45 C46 117.7(18) . . ? 
C50 C45 C44 134(2) . . ? 
C46 C45 C44 108(2) . . ? 
O12 C46 C47 122(2) . . ? 
O12 C46 C45 125.8(18) . . ? 
C47 C46 C45 111(2) . . ? 
C48 C47 C46 121(2) . . ? 
C47 C48 C49 125.3(18) . . ? 
C47 C48 C53 120.5(17) . . ? 
C49 C48 C53 114(2) . . ? 
C50 C49 O11 137(4) . . ? 
C50 C49 C48 108(3) . . ? 
O11 C49 C48 113(2) . . ? 
C49 C50 C45 136(3) . . ? 
C11 C53 C48 111.3(13) . . ? 
O13 C54 C55 112.6(10) . . ? 
C54 C55 S3 112.1(9) . . ? 
C57 C56 S3 126(2) . . ? 
O14 C57 C56 120(2) . . ? 
C58 C58 O14 112(2) 2_755 . ? 
C61 C59 C60 117.3(10) 2_755 . ? 
C61 C59 C62 121.6(10) 2_755 . ? 
C60 C59 C62 121.1(10) . . ? 
C61 C60 C59 121.3(10) . . ? 
C60 C61 C59 121.3(10) . 2_755 ? 
C60 C61 O13 122.7(10) . . ? 
C59 C61 O13 116.0(10) 2_755 . ? 
C59 C62 C63 113.3(9) . . ? 
C64 C63 C68 116.8(10) . . ? 
C64 C63 C62 121.8(11) . . ? 
C68 C63 C62 121.2(10) . . ? 
C63 C64 C65 123.3(11) . . ? 
C66 C65 O16 116.4(10) . . ? 
C66 C65 C64 119.5(10) . . ? 
O16 C65 C64 124.0(11) . . ? 
C65 C66 C67 118.9(11) . . ? 
C65 C66 C71 122.5(10) . . ? 
C67 C66 C71 118.6(10) . . ? 
C66 C67 C68 119.8(11) . . ? 
C63 C68 O15 116.1(10) . . ? 
C63 C68 C67 121.6(10) . . ? 
O15 C68 C67 122.2(10) . . ? 
C66 C71 C72 114.6(9) . . ? 
C77 C72 C73 118.1(11) . . ? 
C77 C72 C71 121.3(10) . . ? 
C73 C72 C71 120.2(10) . . ? 
C72 C73 C74 120.3(10) . . ? 
C75 C74 O18 117.5(10) . . ? 
C75 C74 C73 121.2(10) . . ? 
O18 C74 C73 121.3(10) . . ? 
C76 C75 C74 117.6(11) . . ? 
C76 C75 C80 121.7(9) . . ? 
C74 C75 C80 120.7(9) . . ? 
C75 C76 C77 121.6(11) . . ? 
C72 C77 O17 116.2(10) . . ? 
C72 C77 C76 120.8(10) . . ? 
O17 C77 C76 122.9(10) . . ? 
C75 C80 C75 111.3(13) 2_755 . ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    2.508 
_refine_diff_density_min   -2.443 
_refine_diff_density_rms    0.206 

