# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 182/1329
data_ag1

_audit_creation_method            SHELXL
_chemical_name_systematic
;
[(S6-Cage-C4-OH-CH3)(tosylato)silver(I)] polymer
;
_chemical_name_common             ?
_chemical_formula_moiety          [(S6-Cage-C4-OH-CH3)(tosylato)silver(I)]
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C29 H49 Ag O4 S7'
_chemical_formula_weight          793.97
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'    .0033    .0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'    .0000    .0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'    .0106    .0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'    .1246    .1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ag'  'Ag'   -.8971   1.1015
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/c

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

_cell_length_a                    10.707(4)
_cell_length_b                    17.737(4)
_cell_length_c                    19.081(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  103.61(2)
_cell_angle_gamma                 90.00
_cell_volume                      3521.9(21)
_cell_formula_units_Z             4
_cell_measurement_temperature     208(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       3.45
_cell_measurement_theta_max       11.50

_exptl_crystal_description        prism
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.497
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1656
_exptl_absorpt_coefficient_mu     1.020
_exptl_absorpt_correction_type    DIFABS
_exptl_absorpt_correction_T_min   0.410
_exptl_absorpt_correction_T_max   1.000

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       208(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoKa
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        CAD4
_diffrn_measurement_method        'omega scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  300
_diffrn_standards_interval_time   3600
_diffrn_standards_decay_%         .5
_diffrn_reflns_number             5807
_diffrn_reflns_av_R_equivalents   0.1239
_diffrn_reflns_av_sigmaI/netI     0.4263
_diffrn_reflns_limit_h_min        -1
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          3.02
_diffrn_reflns_theta_max          23.00
_reflns_number_total              4892
_reflns_number_observed           1661
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        CAD4
_computing_cell_refinement        SET4
_computing_data_reduction         'PLATON,HELENA (Spek, 1995)'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'SCHAKAL(Keller,1995), ZORTEP(Zsolnai,1997)'
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 122 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
 are based on F, with F set to zero for negative F^2^. The observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[s^2^(Fo^2^)+( 0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     'riding model'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4770
_refine_ls_number_parameters      370
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.3067
_refine_ls_R_factor_obs           0.0695
_refine_ls_wR_factor_all          0.1168
_refine_ls_wR_factor_obs          0.0671
_refine_ls_goodness_of_fit_all    0.918
_refine_ls_goodness_of_fit_obs    1.078
_refine_ls_restrained_S_all       1.016
_refine_ls_restrained_S_obs       1.078
_refine_ls_shift/esd_max          0.000
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Ag1 Ag 0.34702(12) 0.14417(6) 0.07718(5) 0.0406(4) Uani 1 d . .
O1 O 0.4057(10) 0.1308(5) -0.1945(5) 0.072(4) Uani 1 d . .
H1 H 0.4393(10) 0.1389(5) -0.1513(5) 0.107 Uiso 1 calc R .
C2 C 0.2881(14) 0.0924(7) -0.2005(7) 0.050(5) Uani 1 d . .
H2A H 0.2481(14) 0.0840(7) -0.2516(7) 0.060 Uiso 1 calc R .
H2B H 0.2301(14) 0.1242(7) -0.1805(7) 0.060 Uiso 1 calc R .
C3 C 0.3043(13) 0.0177(7) -0.1619(6) 0.025(4) Uani 1 d . .
C11 C 0.3558(12) 0.0289(6) -0.0799(6) 0.040(4) Uani 1 d . .
H11A H 0.4273(12) 0.0649(6) -0.0723(6) 0.048 Uiso 1 calc R .
H11B H 0.3907(12) -0.0193(6) -0.0588(6) 0.048 Uiso 1 calc R .
S12 S 0.2423(4) 0.0619(2) -0.0313(2) 0.0401(11) Uani 1 d . .
C13 C 0.1943(14) -0.0258(8) 0.0035(7) 0.084(6) Uani 1 d . .
H13A H 0.1032(14) -0.0341(8) -0.0189(7) 0.100 Uiso 1 calc R .
H13B H 0.2426(14) -0.0668(8) -0.0123(7) 0.100 Uiso 1 calc R .
C14 C 0.2116(15) -0.0318(7) 0.0808(7) 0.061(6) Uani 1 d . .
H14A H 0.1783(15) 0.0143(7) 0.0982(7) 0.073 Uiso 1 calc R .
H14B H 0.3040(15) -0.0340(7) 0.1028(7) 0.073 Uiso 1 calc R .
C15 C 0.1483(14) -0.0983(7) 0.1069(6) 0.051(5) Uani 1 d . .
H15A H 0.1560(14) -0.0928(7) 0.1588(6) 0.061 Uiso 1 calc R .
H15B H 0.0566(14) -0.0976(7) 0.0832(6) 0.061 Uiso 1 calc R .
C16 C 0.2027(12) -0.1736(7) 0.0934(7) 0.049(5) Uani 1 d . .
H16A H 0.2907(12) -0.1772(7) 0.1230(7) 0.058 Uiso 1 calc R .
H16B H 0.2074(12) -0.1759(7) 0.0427(7) 0.058 Uiso 1 calc R .
S17 S 0.1134(4) -0.2537(2) 0.1122(2) 0.0538(13) Uani 1 d . .
C18 C -0.0214(12) -0.2544(7) 0.0351(6) 0.045(4) Uani 1 d . .
H18A H -0.0982(12) -0.2668(7) 0.0523(6) 0.054 Uiso 1 calc R .
H18B H -0.0327(12) -0.2029(7) 0.0161(6) 0.054 Uiso 1 calc R .
C21 C 0.1741(12) -0.0236(7) -0.1791(6) 0.040(4) Uani 1 d . .
H21A H 0.1113(12) 0.0068(7) -0.1616(6) 0.048 Uiso 1 calc R .
H21B H 0.1837(12) -0.0717(7) -0.1530(6) 0.048 Uiso 1 calc R .
S22 S 0.1121(4) -0.0420(2) -0.2754(2) 0.0589(14) Uani 1 d . .
C23 C -0.0182(15) -0.1117(11) -0.2696(9) 0.103(8) Uani 1 d . .
H23A H -0.0500(15) -0.1342(11) -0.3174(9) 0.123 Uiso 1 calc R .
H23B H 0.0205(15) -0.1523(11) -0.2368(9) 0.123 Uiso 1 calc R .
C24 C -0.1213(18) -0.0839(10) -0.2469(9) 0.104(8) Uani 1 d . .
H24A H -0.1516(18) -0.0383(10) -0.2746(9) 0.125 Uiso 1 calc R .
H24B H -0.0920(18) -0.0691(10) -0.1962(9) 0.125 Uiso 1 calc R .
C25 C -0.2341(16) -0.1375(9) -0.2536(6) 0.097(7) Uani 1 d . .
H25A H -0.3009(16) -0.1112(9) -0.2357(6) 0.117 Uiso 1 calc R .
H25B H -0.2691(16) -0.1473(9) -0.3051(6) 0.117 Uiso 1 calc R .
C26 C -0.2111(13) -0.2120(7) -0.2161(6) 0.046(4) Uani 1 d . .
H26A H -0.1464(13) -0.2404(7) -0.2339(6) 0.055 Uiso 1 calc R .
H26B H -0.2909(13) -0.2414(7) -0.2263(6) 0.055 Uiso 1 calc R .
S27 S -0.1566(4) -0.1974(2) -0.1206(2) 0.0409(11) Uani 1 d . .
C28 C -0.1412(12) -0.2969(6) -0.0859(6) 0.035(4) Uani 1 d . .
H28A H -0.2151(12) -0.3091(6) -0.0658(6) 0.042 Uiso 1 calc R .
H28B H -0.1415(12) -0.3317(6) -0.1258(6) 0.042 Uiso 1 calc R .
C31 C 0.4042(12) -0.0292(6) -0.1906(6) 0.036(4) Uani 1 d . .
H31A H 0.4862(12) -0.0022(6) -0.1805(6) 0.043 Uiso 1 calc R .
H31B H 0.3746(12) -0.0344(6) -0.2431(6) 0.043 Uiso 1 calc R .
S32 S 0.4289(4) -0.1219(2) -0.1507(2) 0.0430(12) Uani 1 d . .
C33 C 0.4044(13) -0.1826(7) -0.2292(6) 0.052(5) Uani 1 d . .
H33A H 0.3216(13) -0.1708(7) -0.2620(6) 0.063 Uiso 1 calc R .
H33B H 0.4722(13) -0.1734(7) -0.2549(6) 0.063 Uiso 1 calc R .
C34 C 0.4065(17) -0.2664(9) -0.2067(8) 0.073(6) Uani 1 d . .
H34A H 0.4742(17) -0.2758(9) -0.1632(8) 0.087 Uiso 1 calc R .
H34B H 0.4205(17) -0.2993(9) -0.2454(8) 0.087 Uiso 1 calc R .
C35 C 0.2556(35) -0.2814(16) -0.1905(12) 0.205(17) Uani 1 d . .
H35A H 0.2179(35) -0.2341(16) -0.1786(12) 0.246 Uiso 1 calc R .
H35B H 0.1971(35) -0.3045(16) -0.2322(12) 0.246 Uiso 1 calc R .
C36 C 0.2753(29) -0.3181(17) -0.1464(11) 0.191(15) Uani 1 d . .
H36A H 0.3234(29) -0.2917(17) -0.1033(11) 0.230 Uiso 1 calc R .
H36B H 0.3271(29) -0.3607(17) -0.1561(11) 0.230 Uiso 1 calc R .
S37 S 0.1065(5) -0.3552(3) -0.1306(2) 0.096(2) Uani 1 d . .
C38 C 0.1036(12) -0.2931(6) -0.0561(6) 0.039(4) Uani 1 d . .
H38A H 0.1799(12) -0.3019(6) -0.0171(6) 0.047 Uiso 1 calc R .
H38B H 0.1053(12) -0.2406(6) -0.0718(6) 0.047 Uiso 1 calc R .
C4 C -0.0187(14) -0.3071(8) -0.0283(7) 0.037(4) Uani 1 d . .
C5 C -0.0233(12) -0.3896(7) 0.0003(6) 0.055(5) Uani 1 d . .
H5A H 0.0537(12) -0.3994(7) 0.0377(6) 0.082 Uiso 1 calc R .
H5B H -0.0279(12) -0.4249(7) -0.0390(6) 0.082 Uiso 1 calc R .
H5C H -0.0983(12) -0.3955(7) 0.0200(6) 0.082 Uiso 1 calc R .
O40 O 0.3999(9) 0.2634(4) 0.0280(4) 0.051(3) Uani 1 d . .
O41 O 0.5198(10) 0.2011(5) -0.0491(5) 0.077(4) Uani 1 d . .
O42 O 0.3047(11) 0.2395(5) -0.0962(5) 0.081(4) Uani 1 d . .
S43 S 0.4212(5) 0.2557(2) -0.0444(2) 0.0478(13) Uani 1 d . .
C51 C 0.4745(14) 0.3436(7) -0.0656(6) 0.035(4) Uani 1 d . .
C52 C 0.4001(15) 0.4049(8) -0.0652(7) 0.057(5) Uani 1 d . .
H52 H 0.3222(15) 0.3988(8) -0.0512(7) 0.069 Uiso 1 calc R .
C53 C 0.4321(15) 0.4749(8) -0.0840(6) 0.043(4) Uani 1 d . .
H53 H 0.3751(15) 0.5153(8) -0.0847(6) 0.051 Uiso 1 calc R .
C54 C 0.5519(16) 0.4875(8) -0.1029(7) 0.039(4) Uani 1 d . .
C55 C 0.6233(16) 0.4258(9) -0.1029(7) 0.058(6) Uani 1 d . .
H55 H 0.7013(16) 0.4320(9) -0.1168(7) 0.070 Uiso 1 calc R .
C56 C 0.5936(12) 0.3538(9) -0.0845(6) 0.047(4) Uani 1 d . .
H56 H 0.6502(12) 0.3133(9) -0.0845(6) 0.056 Uiso 1 calc R .
C57 C 0.5917(13) 0.5629(6) -0.1262(6) 0.057(5) Uani 1 d . .
H57A H 0.5277(13) 0.6004(6) -0.1224(6) 0.086 Uiso 1 calc R .
H57B H 0.5993(13) 0.5599(6) -0.1757(6) 0.086 Uiso 1 calc R .
H57C H 0.6740(13) 0.5772(6) -0.0954(6) 0.086 Uiso 1 calc R .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ag1 0.0426(9) 0.0391(7) 0.0398(7) 0.0026(7) 0.0087(6) 0.0027(9)
O1 0.120(11) 0.050(7) 0.055(6) 0.003(6) 0.041(7) 0.007(8)
C2 0.075(16) 0.038(10) 0.039(9) 0.000(8) 0.018(11) 0.008(10)
C3 0.024(11) 0.023(8) 0.025(8) 0.009(6) 0.001(8) -0.005(8)
C11 0.037(12) 0.024(8) 0.060(10) 0.005(7) 0.015(9) 0.021(8)
S12 0.039(3) 0.049(2) 0.036(2) 0.000(2) 0.015(2) -0.009(2)
C13 0.062(15) 0.096(13) 0.093(14) 0.037(11) 0.020(12) -0.048(12)
C14 0.107(18) 0.029(9) 0.055(11) 0.018(8) 0.035(11) 0.004(10)
C15 0.079(15) 0.044(10) 0.040(9) 0.009(8) 0.032(10) 0.003(10)
C16 0.011(11) 0.050(10) 0.079(12) 0.017(8) 0.000(9) -0.007(8)
S17 0.052(4) 0.052(3) 0.055(3) 0.017(2) 0.009(3) 0.000(3)
C18 0.015(11) 0.069(11) 0.042(9) 0.007(9) -0.008(8) 0.004(9)
C21 0.024(11) 0.052(10) 0.045(9) -0.017(8) 0.009(8) 0.007(9)
S22 0.048(4) 0.092(3) 0.035(2) -0.013(2) 0.005(2) -0.009(3)
C23 0.011(13) 0.212(24) 0.074(14) -0.051(14) -0.013(11) -0.028(15)
C24 0.106(22) 0.123(19) 0.071(14) 0.018(13) -0.006(15) -0.080(17)
C25 0.167(21) 0.071(12) 0.028(8) 0.013(10) -0.029(11) -0.048(16)
C26 0.041(12) 0.039(9) 0.058(10) -0.005(8) 0.009(9) -0.021(9)
S27 0.039(3) 0.042(2) 0.041(2) -0.005(2) 0.009(2) 0.001(2)
C28 0.007(10) 0.018(8) 0.084(12) 0.002(7) 0.016(9) 0.004(8)
C31 0.027(11) 0.050(9) 0.029(8) 0.008(7) 0.000(8) 0.020(9)
S32 0.041(3) 0.039(3) 0.046(2) -0.004(2) 0.003(2) 0.003(2)
C33 0.057(13) 0.048(10) 0.050(10) -0.017(8) 0.011(9) -0.011(9)
C34 0.077(17) 0.061(13) 0.078(13) -0.015(10) 0.015(12) 0.000(12)
C35 0.303(47) 0.190(27) 0.087(22) 0.083(19) -0.024(28) 0.031(30)
C36 0.210(38) 0.302(43) 0.075(19) -0.001(19) 0.058(23) 0.102(31)
S37 0.080(4) 0.125(4) 0.093(4) -0.033(4) 0.042(3) 0.015(5)
C38 0.021(11) 0.023(8) 0.068(11) -0.002(7) -0.001(9) 0.007(8)
C4 0.033(13) 0.040(10) 0.037(10) 0.024(8) 0.007(9) -0.002(9)
C5 0.026(12) 0.074(11) 0.061(10) -0.001(9) 0.005(9) 0.000(9)
O40 0.068(8) 0.039(6) 0.049(6) 0.001(5) 0.023(6) -0.019(6)
O41 0.089(11) 0.052(7) 0.117(10) 0.005(6) 0.077(9) -0.005(8)
O42 0.097(11) 0.080(8) 0.059(7) -0.005(6) 0.003(7) -0.070(8)
S43 0.064(4) 0.034(3) 0.051(3) -0.005(2) 0.024(3) -0.014(3)
C51 0.057(13) 0.011(9) 0.036(8) -0.003(6) 0.008(8) 0.015(9)
C52 0.059(15) 0.054(11) 0.066(11) 0.007(10) 0.031(10) -0.041(11)
C53 0.037(13) 0.041(10) 0.054(10) 0.003(8) 0.018(10) 0.012(9)
C54 0.041(13) 0.032(10) 0.036(9) -0.007(8) -0.004(9) 0.000(10)
C55 0.059(15) 0.057(12) 0.065(12) 0.031(9) 0.027(11) -0.014(11)
C56 0.028(11) 0.065(11) 0.059(9) 0.015(10) 0.036(9) 0.009(10)
C57 0.076(15) 0.037(9) 0.067(11) 0.001(8) 0.034(10) -0.008(10)

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

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ag1 O40 2.434(7) . ?
Ag1 S32 2.509(4) 3_655 ?
Ag1 S27 2.555(4) 3 ?
Ag1 S12 2.565(3) . ?
O1 C2 1.412(14) . ?
C2 C3 1.506(15) . ?
C3 C21 1.54(2) . ?
C3 C11 1.545(14) . ?
C3 C31 1.554(15) . ?
C11 S12 1.791(12) . ?
S12 C13 1.812(12) . ?
C13 C14 1.447(14) . ?
C14 C15 1.503(15) . ?
C15 C16 1.503(14) . ?
C16 S17 1.797(12) . ?
S17 C18 1.803(11) . ?
C18 C4 1.53(2) . ?
C21 S22 1.830(11) . ?
S22 C23 1.89(2) . ?
C23 C24 1.37(2) . ?
C24 C25 1.52(2) . ?
C25 C26 1.496(15) . ?
C26 S27 1.797(11) . ?
S27 C28 1.879(11) . ?
S27 Ag1 2.555(4) 3 ?
C28 C4 1.51(2) . ?
C31 S32 1.806(11) . ?
S32 C33 1.813(11) . ?
S32 Ag1 2.509(4) 3_655 ?
C33 C34 1.55(2) . ?
C34 C35 1.74(4) . ?
C35 C36 1.05(2) . ?
C36 S37 2.01(3) . ?
S37 C38 1.805(11) . ?
C38 C4 1.54(2) . ?
C4 C5 1.566(14) . ?
O40 S43 1.458(8) . ?
O41 S43 1.450(10) . ?
O42 S43 1.426(9) . ?
S43 C51 1.741(12) . ?
C51 C52 1.35(2) . ?
C51 C56 1.42(2) . ?
C52 C53 1.359(15) . ?
C53 C54 1.43(2) . ?
C54 C55 1.33(2) . ?
C54 C57 1.503(15) . ?
C55 C56 1.38(2) . ?

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
O40 Ag1 S32 94.2(2) . 3_655 ?
O40 Ag1 S27 94.6(2) . 3 ?
S32 Ag1 S27 127.44(12) 3_655 3 ?
O40 Ag1 S12 106.3(2) . . ?
S32 Ag1 S12 122.73(12) 3_655 . ?
S27 Ag1 S12 103.95(13) 3 . ?
O1 C2 C3 112.8(12) . . ?
C2 C3 C21 108.7(11) . . ?
C2 C3 C11 110.8(10) . . ?
C21 C3 C11 111.5(11) . . ?
C2 C3 C31 107.9(11) . . ?
C21 C3 C31 109.5(10) . . ?
C11 C3 C31 108.4(10) . . ?
C3 C11 S12 116.2(9) . . ?
C11 S12 C13 101.2(6) . . ?
C11 S12 Ag1 112.5(4) . . ?
C13 S12 Ag1 107.5(5) . . ?
C14 C13 S12 117.2(10) . . ?
C13 C14 C15 115.8(12) . . ?
C16 C15 C14 114.7(12) . . ?
C15 C16 S17 115.0(10) . . ?
C16 S17 C18 101.7(6) . . ?
C4 C18 S17 119.2(10) . . ?
C3 C21 S22 113.3(9) . . ?
C21 S22 C23 99.0(7) . . ?
C24 C23 S22 116.4(16) . . ?
C23 C24 C25 115.6(18) . . ?
C26 C25 C24 118.3(15) . . ?
C25 C26 S27 109.6(9) . . ?
C26 S27 C28 101.7(6) . . ?
C26 S27 Ag1 106.8(5) . 3 ?
C28 S27 Ag1 104.0(4) . 3 ?
C4 C28 S27 111.0(9) . . ?
C3 C31 S32 112.5(8) . . ?
C31 S32 C33 102.3(5) . . ?
C31 S32 Ag1 113.9(4) . 3_655 ?
C33 S32 Ag1 107.6(5) . 3_655 ?
C34 C33 S32 110.6(9) . . ?
C33 C34 C35 104.1(15) . . ?
C36 C35 C34 102.6(38) . . ?
C35 C36 S37 107.8(37) . . ?
C38 S37 C36 95.8(9) . . ?
C4 C38 S37 110.2(10) . . ?
C28 C4 C18 109.0(11) . . ?
C28 C4 C38 113.1(10) . . ?
C18 C4 C38 110.3(12) . . ?
C28 C4 C5 105.8(11) . . ?
C18 C4 C5 106.6(10) . . ?
C38 C4 C5 111.7(12) . . ?
S43 O40 Ag1 112.7(4) . . ?
O42 S43 O41 110.7(7) . . ?
O42 S43 O40 111.7(6) . . ?
O41 S43 O40 113.6(6) . . ?
O42 S43 C51 107.5(6) . . ?
O41 S43 C51 107.4(7) . . ?
O40 S43 C51 105.6(5) . . ?
C52 C51 C56 117.8(13) . . ?
C52 C51 S43 119.6(12) . . ?
C56 C51 S43 122.6(12) . . ?
C51 C52 C53 123.3(15) . . ?
C52 C53 C54 120.5(14) . . ?
C55 C54 C53 114.8(14) . . ?
C55 C54 C57 121.9(15) . . ?
C53 C54 C57 123.2(14) . . ?
C54 C55 C56 126.3(16) . . ?
C55 C56 C51 117.3(14) . . ?

_refine_diff_density_max     .442
_refine_diff_density_min    -.795
_refine_diff_density_rms     .117


data_ohca

_audit_creation_method            SHELXL
_chemical_name_systematic
;
3-S6-Hydroxy cage
;
_chemical_name_common             ?
_chemical_formula_moiety          3-S6-Cage-OH
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C19 H36 O S6'
_chemical_formula_weight          472.84
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'    .0181    .0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'    .0000    .0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'    .0492    .0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'    .3331    .5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/c

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

_cell_length_a                    18.186(4)
_cell_length_b                    26.587(4)
_cell_length_c                    10.255(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  101.16(1)
_cell_angle_gamma                 90.00
_cell_volume                      4864(1)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       13.40
_cell_measurement_theta_max       20.08

_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.291
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              2032
_exptl_absorpt_coefficient_mu     5.239
_exptl_absorpt_correction_type    'Psi scans'
_exptl_absorpt_correction_T_min   0.8377
_exptl_absorpt_correction_T_max   0.9991

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuKa
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        CAD4
_diffrn_measurement_method        'omega scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  300
_diffrn_standards_interval_time   3600
_diffrn_standards_decay_%         18
_diffrn_reflns_number             9737
_diffrn_reflns_av_R_equivalents   0.0339
_diffrn_reflns_av_sigmaI/netI     0.0405
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -31
_diffrn_reflns_limit_k_max        0
_diffrn_reflns_limit_l_min        -1
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          5.23
_diffrn_reflns_theta_max          65.00
_reflns_number_total              8238
_reflns_number_observed           5657
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        CAD4
_computing_cell_refinement        SET4
_computing_data_reduction         'HELENA, SDP'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     
'ZORTEP (Zolnai, 1994), SCHAKAL (Keller,1992)'
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
 are based on F, with F set to zero for negative F^2^. The observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[s^2^(Fo^2^)+( 0.0754P)^2^+4.3216P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     'riding model'
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00048(7)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^'
_refine_ls_number_reflns          8238
_refine_ls_number_parameters      480
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0900
_refine_ls_R_factor_obs           0.0553
_refine_ls_wR_factor_all          0.1634
_refine_ls_wR_factor_obs          0.1381
_refine_ls_goodness_of_fit_all    1.015
_refine_ls_goodness_of_fit_obs    1.047
_refine_ls_restrained_S_all       1.015
_refine_ls_restrained_S_obs       1.047
_refine_ls_shift/esd_max          0.128
_refine_ls_shift/esd_mean         0.004

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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
O1 O 0.1443(2) -0.01146(12) 0.4621(4) 0.0851(10) Uani 1 d . .
H1 H 0.1233(2) -0.03847(12) 0.4422(4) 0.128 Uiso 1 calc R .
C2 C 0.2225(2) -0.0195(2) 0.5040(5) 0.0695(12) Uani 1 d . .
H2A H 0.2416(2) -0.0357(2) 0.4327(5) 0.083 Uiso 1 calc R .
H2B H 0.2306(2) -0.0422(2) 0.5795(5) 0.083 Uiso 1 calc R .
C3 C 0.2671(2) 0.02927(14) 0.5432(4) 0.0591(10) Uani 1 d . .
C4 C 0.2547(2) 0.06688(15) 0.4263(4) 0.0606(10) Uani 1 d . .
H4A H 0.2861(2) 0.09616(15) 0.4507(4) 0.073 Uiso 1 calc R .
H4B H 0.2028(2) 0.07793(15) 0.4091(4) 0.073 Uiso 1 calc R .
S5 S 0.27621(8) 0.03933(4) 0.27605(12) 0.0744(3) Uani 1 d . .
C6 C 0.2541(3) 0.0915(2) 0.1616(5) 0.0751(13) Uani 1 d . .
H6A H 0.2504(3) 0.0790(2) 0.0717(5) 0.090 Uiso 1 calc R .
H6B H 0.2055(3) 0.1048(2) 0.1691(5) 0.090 Uiso 1 calc R .
C7 C 0.3112(2) 0.1341(2) 0.1846(5) 0.0714(12) Uani 1 d . .
H7A H 0.2923(2) 0.1620(2) 0.1270(5) 0.086 Uiso 1 calc R .
H7B H 0.3168(2) 0.1456(2) 0.2758(5) 0.086 Uiso 1 calc R .
C8 C 0.3875(3) 0.1191(2) 0.1587(5) 0.0771(13) Uani 1 d . .
H8A H 0.3863(3) 0.1211(2) 0.0639(5) 0.093 Uiso 1 calc R .
H8B H 0.3967(3) 0.0842(2) 0.1850(5) 0.093 Uiso 1 calc R .
S9 S 0.46485(7) 0.15678(5) 0.24397(14) 0.0812(4) Uani 1 d . .
C10 C 0.4758(3) 0.1291(2) 0.4087(5) 0.0671(12) Uani 1 d . .
H10A H 0.4267(3) 0.1197(2) 0.4244(5) 0.081 Uiso 1 calc R .
H10B H 0.5052(3) 0.0985(2) 0.4108(5) 0.081 Uiso 1 calc R .
C11 C 0.3505(2) 0.0168(2) 0.5806(5) 0.0656(11) Uani 1 d . .
H11A H 0.3783(2) 0.0479(2) 0.5998(5) 0.079 Uiso 1 calc R .
H11B H 0.3660(2) 0.0013(2) 0.5047(5) 0.079 Uiso 1 calc R .
S12 S 0.37483(8) -0.02468(5) 0.7220(2) 0.0874(4) Uani 1 d . .
C13 C 0.4731(3) -0.0101(2) 0.7657(5) 0.0776(14) Uani 1 d . .
H13A H 0.4981(3) -0.0372(2) 0.8204(5) 0.093 Uiso 1 calc R .
H13B H 0.4934(3) -0.0091(2) 0.6850(5) 0.093 Uiso 1 calc R .
C14 C 0.4915(3) 0.0392(2) 0.8400(5) 0.0765(13) Uani 1 d . .
H14A H 0.4885(3) 0.0344(2) 0.9325(5) 0.092 Uiso 1 calc R .
H14B H 0.4545(3) 0.0642(2) 0.8031(5) 0.092 Uiso 1 calc R .
C15 C 0.5694(3) 0.0590(2) 0.8324(5) 0.085(2) Uani 1 d . .
H15A H 0.6058(3) 0.0326(2) 0.8609(5) 0.102 Uiso 1 calc R .
H15B H 0.5813(3) 0.0869(2) 0.8937(5) 0.102 Uiso 1 calc R .
S16 S 0.57825(7) 0.07970(5) 0.66831(15) 0.0809(4) Uani 1 d . .
C17 C 0.5192(3) 0.1354(2) 0.6552(5) 0.0681(12) Uani 1 d . .
H17A H 0.4692(3) 0.1255(2) 0.6653(5) 0.082 Uiso 1 calc R .
H17B H 0.5390(3) 0.1581(2) 0.7276(5) 0.082 Uiso 1 calc R .
C18 C 0.2371(2) 0.0529(2) 0.6604(5) 0.0684(12) Uani 1 d . .
H18A H 0.2333(2) 0.0265(2) 0.7240(5) 0.082 Uiso 1 calc R .
H18B H 0.1867(2) 0.0651(2) 0.6266(5) 0.082 Uiso 1 calc R .
S19 S 0.29096(7) 0.10423(4) 0.74907(13) 0.0755(4) Uani 1 d . .
C20 C 0.2429(3) 0.1595(2) 0.6712(6) 0.0762(13) Uani 1 d . .
H20A H 0.2391(3) 0.1576(2) 0.5757(6) 0.091 Uiso 1 calc R .
H20B H 0.1926(3) 0.1608(2) 0.6895(6) 0.091 Uiso 1 calc R .
C21 C 0.2861(3) 0.2069(2) 0.7249(6) 0.0804(14) Uani 1 d . .
H21A H 0.2595(3) 0.2360(2) 0.6821(6) 0.096 Uiso 1 calc R .
H21B H 0.2861(3) 0.2094(2) 0.8193(6) 0.096 Uiso 1 calc R .
C22 C 0.3661(3) 0.2093(2) 0.7053(5) 0.0741(13) Uani 1 d . .
H22A H 0.3944(3) 0.1817(2) 0.7525(5) 0.089 Uiso 1 calc R .
H22B H 0.3888(3) 0.2406(2) 0.7413(5) 0.089 Uiso 1 calc R .
S23 S 0.36913(7) 0.20526(5) 0.53016(14) 0.0789(4) Uani 1 d . .
C24 C 0.4675(3) 0.2123(2) 0.5287(5) 0.0747(13) Uani 1 d . .
H24A H 0.4722(3) 0.2332(2) 0.4532(5) 0.090 Uiso 1 calc R .
H24B H 0.4902(3) 0.2305(2) 0.6082(5) 0.090 Uiso 1 calc R .
C25 C 0.5136(2) 0.1637(2) 0.5219(5) 0.0675(12) Uani 1 d . .
C26 C 0.5917(3) 0.1793(2) 0.5032(6) 0.093(2) Uani 1 d . .
H26A H 0.6142(3) 0.2008(2) 0.5751(6) 0.140 Uiso 1 calc R .
H26B H 0.5879(3) 0.1970(2) 0.4206(6) 0.140 Uiso 1 calc R .
H26C H 0.6222(3) 0.1499(2) 0.5020(6) 0.140 Uiso 1 calc R .
O31A O 0.9947(4) 0.1249(3) 0.6336(6) 0.097(3) Uani 0.574(8) d P .
H31 H 0.9506(4) 0.1169(3) 0.6257(6) 0.146 Uiso 1 calc R .
C32 C 1.0022(3) 0.1554(2) 0.5397(5) 0.0760(13) Uani 1 d . .
H32A H 1.0544(3) 0.1653(2) 0.5512(5) 0.091 Uiso 1 calc R .
H32B H 0.9731(3) 0.1855(2) 0.5473(5) 0.091 Uiso 1 calc R .
C33 C 0.9771(2) 0.13345(14) 0.3989(4) 0.0546(10) Uani 1 d . .
C34 C 0.9984(2) 0.16906(14) 0.2944(4) 0.0568(10) Uani 1 d . .
H34A H 0.9775(2) 0.20203(14) 0.3050(4) 0.068 Uiso 1 calc R .
H34B H 0.9758(2) 0.15680(14) 0.2067(4) 0.068 Uiso 1 calc R .
S35 S 1.09828(6) 0.17546(4) 0.30364(13) 0.0709(3) Uani 1 d . .
C36 C 1.0972(3) 0.2235(2) 0.1771(6) 0.0799(14) Uani 1 d . .
H36A H 1.0480(3) 0.2391(2) 0.1595(6) 0.096 Uiso 1 calc R .
H36B H 1.1333(3) 0.2493(2) 0.2126(6) 0.096 Uiso 1 calc R .
C37 C 1.1145(3) 0.2054(2) 0.0474(6) 0.0809(15) Uani 1 d . .
H37A H 1.1651(3) 0.1920(2) 0.0640(6) 0.097 Uiso 1 calc R .
H37B H 1.1136(3) 0.2340(2) -0.0114(6) 0.097 Uiso 1 calc R .
C38 C 1.0617(3) 0.1653(2) -0.0245(6) 0.0784(14) Uani 1 d . .
H38A H 1.0587(3) 0.1375(2) 0.0357(6) 0.094 Uiso 1 calc R .
H38B H 1.0816(3) 0.1524(2) -0.0991(6) 0.094 Uiso 1 calc R .
S39 S 0.96770(7) 0.19063(4) -0.08482(15) 0.0807(4) Uani 1 d . .
C40 C 0.9160(2) 0.1320(2) -0.0943(5) 0.0643(11) Uani 1 d . .
H40A H 0.9319(2) 0.1105(2) -0.1601(5) 0.077 Uiso 1 calc R .
H40B H 0.9285(2) 0.1151(2) -0.0091(5) 0.077 Uiso 1 calc R .
C41 C 0.8916(2) 0.12616(15) 0.3668(4) 0.0585(10) Uani 1 d . .
H41A H 0.8771(2) 0.10369(15) 0.4320(4) 0.070 Uiso 1 calc R .
H41B H 0.8775(2) 0.11040(15) 0.2803(4) 0.070 Uiso 1 calc R .
S42 S 0.84070(6) 0.18517(4) 0.36650(13) 0.0734(3) Uani 1 d . .
C43 C 0.7474(3) 0.1654(2) 0.3475(8) 0.109(2) Uani 1 d . .
H43A H 0.7457(3) 0.1363(2) 0.4040(8) 0.131 Uiso 1 calc R .
H43B H 0.7188(3) 0.1920(2) 0.3791(8) 0.131 Uiso 1 calc R .
C44 C 0.7126(4) 0.1529(2) 0.2192(7) 0.111(2) Uani 1 d . .
H44A H 0.6651(4) 0.1369(2) 0.2226(7) 0.133 Uiso 1 calc R .
H44B H 0.7434(4) 0.1285(2) 0.1844(7) 0.133 Uiso 1 calc R .
C45 C 0.6974(3) 0.1991(2) 0.1190(7) 0.107(2) Uani 1 d . .
H45A H 0.7339(3) 0.2254(2) 0.1484(7) 0.129 Uiso 1 calc R .
H45B H 0.6480(3) 0.2128(2) 0.1191(7) 0.129 Uiso 1 calc R .
S46 S 0.70359(7) 0.17965(6) -0.05020(14) 0.0851(4) Uani 1 d . .
C47 C 0.8051(2) 0.1722(2) -0.0273(5) 0.0677(12) Uani 1 d . .
H47A H 0.8277(2) 0.2051(2) -0.0304(5) 0.081 Uiso 1 calc R .
H47B H 0.8236(2) 0.1582(2) 0.0602(5) 0.081 Uiso 1 calc R .
C48 C 1.0151(2) 0.08175(15) 0.3986(4) 0.0616(11) Uani 1 d . .
H48A H 0.9942(2) 0.05973(15) 0.4576(4) 0.074 Uiso 1 calc R .
H48B H 1.0679(2) 0.08590(15) 0.4363(4) 0.074 Uiso 1 calc R .
S49 S 1.00753(6) 0.05011(4) 0.24024(12) 0.0634(3) Uani 1 d . .
C50 C 0.9336(3) 0.0049(2) 0.2495(5) 0.0685(12) Uani 1 d . .
H50A H 0.9512(3) -0.0189(2) 0.3203(5) 0.082 Uiso 1 calc R .
H50B H 0.8907(3) 0.0225(2) 0.2708(5) 0.082 Uiso 1 calc R .
C51 C 0.9096(3) -0.02349(15) 0.1194(5) 0.0684(12) Uani 1 d . .
H51A H 0.8687(3) -0.04585(15) 0.1281(5) 0.082 Uiso 1 calc R .
H51B H 0.9512(3) -0.04418(15) 0.1047(5) 0.082 Uiso 1 calc R .
C52 C 0.8847(2) 0.0097(2) -0.0020(4) 0.0640(11) Uani 1 d . .
H52A H 0.8699(2) -0.0113(2) -0.0799(4) 0.077 Uiso 1 calc R .
H52B H 0.9265(2) 0.0304(2) -0.0157(4) 0.077 Uiso 1 calc R .
S53 S 0.80741(6) 0.04974(4) 0.01668(12) 0.0658(3) Uani 1 d . .
C54 C 0.7941(2) 0.0857(2) -0.1361(4) 0.0658(11) Uani 1 d . .
H54A H 0.8133(2) 0.0660(2) -0.2017(4) 0.079 Uiso 1 calc R .
H54B H 0.7406(2) 0.0897(2) -0.1681(4) 0.079 Uiso 1 calc R .
C55 C 0.8305(2) 0.1384(2) -0.1307(4) 0.0619(11) Uani 1 d . .
C56 C 0.8073(3) 0.1626(2) -0.2687(5) 0.0849(15) Uani 1 d . .
H56A H 0.8232(3) 0.1415(2) -0.3340(5) 0.127 Uiso 1 calc R .
H56B H 0.8305(3) 0.1950(2) -0.2687(5) 0.127 Uiso 1 calc R .
H56C H 0.7538(3) 0.1663(2) -0.2896(5) 0.127 Uiso 1 calc R .
O31B O 0.8366(5) 0.1392(3) -0.3552(8) 0.088(3) Uani 0.426(8) d P .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
O1 0.064(2) 0.072(2) 0.112(3) 0.000(2) -0.003(2) -0.022(2)
C2 0.066(3) 0.050(2) 0.087(3) 0.000(2) 0.002(2) -0.010(2)
C3 0.056(2) 0.045(2) 0.073(3) -0.001(2) 0.006(2) -0.007(2)
C4 0.056(2) 0.050(2) 0.073(3) -0.007(2) 0.006(2) -0.001(2)
S5 0.0913(9) 0.0551(6) 0.0735(8) -0.0061(5) 0.0075(6) 0.0035(6)
C6 0.063(3) 0.079(3) 0.075(3) 0.003(2) -0.007(2) 0.001(2)
C7 0.059(3) 0.068(3) 0.082(3) 0.007(2) 0.000(2) 0.013(2)
C8 0.065(3) 0.086(3) 0.076(3) 0.005(3) 0.003(2) 0.011(2)
S9 0.0699(7) 0.0834(8) 0.0884(9) 0.0170(7) 0.0104(6) -0.0008(6)
C10 0.064(3) 0.055(2) 0.079(3) 0.004(2) 0.007(2) 0.002(2)
C11 0.058(2) 0.057(2) 0.078(3) 0.005(2) 0.004(2) 0.001(2)
S12 0.0766(8) 0.0679(7) 0.1114(11) 0.0289(7) 0.0024(7) 0.0001(6)
C13 0.075(3) 0.062(3) 0.088(4) 0.006(2) -0.003(3) 0.015(2)
C14 0.084(3) 0.065(3) 0.074(3) 0.009(2) -0.001(3) 0.013(2)
C15 0.072(3) 0.078(3) 0.090(4) 0.003(3) -0.023(3) 0.010(3)
S16 0.0593(7) 0.0765(8) 0.1013(10) 0.0070(7) 0.0015(6) 0.0174(6)
C17 0.059(3) 0.059(3) 0.082(3) -0.002(2) 0.003(2) 0.004(2)
C18 0.061(3) 0.059(2) 0.084(3) 0.002(2) 0.009(2) -0.006(2)
S19 0.0740(7) 0.0644(7) 0.0802(8) -0.0099(6) -0.0046(6) 0.0040(6)
C20 0.055(3) 0.065(3) 0.104(4) -0.011(3) 0.003(2) 0.011(2)
C21 0.073(3) 0.058(3) 0.109(4) -0.020(3) 0.012(3) 0.008(2)
C22 0.066(3) 0.060(3) 0.091(4) -0.017(2) 0.003(2) 0.000(2)
S23 0.0647(7) 0.0773(8) 0.0890(9) -0.0010(7) 0.0010(6) 0.0156(6)
C24 0.076(3) 0.052(2) 0.094(4) 0.004(2) 0.008(3) -0.003(2)
C25 0.051(2) 0.055(2) 0.093(3) -0.001(2) 0.004(2) -0.006(2)
C26 0.059(3) 0.089(4) 0.130(5) 0.005(3) 0.015(3) -0.013(3)
O31A 0.108(5) 0.124(6) 0.055(4) 0.005(4) 0.005(3) 0.010(4)
C32 0.072(3) 0.082(3) 0.066(3) -0.014(3) -0.005(2) 0.005(3)
C33 0.054(2) 0.050(2) 0.055(2) -0.004(2) -0.001(2) 0.001(2)
C34 0.050(2) 0.049(2) 0.067(3) 0.001(2) 0.002(2) -0.002(2)
S35 0.0473(6) 0.0725(7) 0.0877(8) 0.0014(6) 0.0000(5) -0.0035(5)
C36 0.062(3) 0.062(3) 0.114(4) 0.004(3) 0.012(3) -0.015(2)
C37 0.054(3) 0.072(3) 0.113(4) 0.018(3) 0.007(3) -0.004(2)
C38 0.062(3) 0.066(3) 0.108(4) -0.003(3) 0.017(3) -0.006(2)
S39 0.0599(7) 0.0629(7) 0.1111(10) 0.0220(7) -0.0033(6) -0.0089(5)
C40 0.058(2) 0.060(2) 0.070(3) 0.009(2) 0.001(2) -0.008(2)
C41 0.056(2) 0.051(2) 0.067(3) 0.006(2) 0.009(2) 0.000(2)
S42 0.0600(6) 0.0652(7) 0.0957(9) 0.0123(6) 0.0166(6) 0.0114(5)
C43 0.067(3) 0.104(4) 0.155(7) 0.042(4) 0.018(4) 0.007(3)
C44 0.119(5) 0.105(5) 0.117(6) -0.010(4) 0.046(4) -0.040(4)
C45 0.065(3) 0.085(4) 0.159(6) -0.029(4) -0.011(3) 0.029(3)
S46 0.0630(7) 0.0997(9) 0.0853(9) -0.0011(7) -0.0039(6) 0.0081(7)
C47 0.059(3) 0.063(3) 0.075(3) 0.002(2) -0.002(2) -0.004(2)
C48 0.060(2) 0.056(2) 0.062(3) 0.000(2) -0.006(2) 0.006(2)
S49 0.0646(6) 0.0555(6) 0.0690(7) -0.0034(5) 0.0096(5) 0.0002(5)
C50 0.083(3) 0.052(2) 0.069(3) 0.008(2) 0.014(2) -0.007(2)
C51 0.077(3) 0.040(2) 0.088(3) -0.005(2) 0.015(2) -0.004(2)
C52 0.069(3) 0.054(2) 0.070(3) -0.011(2) 0.014(2) -0.006(2)
S53 0.0642(6) 0.0577(6) 0.0761(7) -0.0024(5) 0.0147(5) -0.0036(5)
C54 0.056(2) 0.065(3) 0.068(3) -0.002(2) -0.007(2) -0.008(2)
C55 0.053(2) 0.066(3) 0.061(3) 0.005(2) -0.004(2) -0.004(2)
C56 0.077(3) 0.105(4) 0.067(3) 0.021(3) -0.001(3) 0.005(3)
O31B 0.097(6) 0.111(7) 0.055(5) 0.002(4) 0.014(4) 0.009(5)

_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 C2 1.420(5) . ?
C2 C3 1.541(5) . ?
C3 C11 1.526(6) . ?
C3 C18 1.546(6) . ?
C3 C4 1.544(6) . ?
C4 S5 1.816(4) . ?
S5 C6 1.810(5) . ?
C6 C7 1.524(6) . ?
C7 C8 1.515(6) . ?
C8 S9 1.809(5) . ?
S9 C10 1.818(5) . ?
C10 C25 1.536(6) . ?
C11 S12 1.807(4) . ?
S12 C13 1.798(5) . ?
C13 C14 1.522(6) . ?
C14 C15 1.526(7) . ?
C15 S16 1.807(6) . ?
S16 C17 1.819(4) . ?
C17 C25 1.547(7) . ?
C18 S19 1.817(4) . ?
S19 C20 1.813(5) . ?
C20 C21 1.532(6) . ?
C21 C22 1.507(7) . ?
C22 S23 1.810(5) . ?
S23 C24 1.801(5) . ?
C24 C25 1.550(6) . ?
C25 C26 1.526(6) . ?
O31A C32 1.286(7) . ?
C32 C33 1.542(6) . ?
C33 C34 1.535(6) . ?
C33 C48 1.539(5) . ?
C33 C41 1.538(5) . ?
C34 S35 1.809(4) . ?
S35 C36 1.818(5) . ?
C36 C37 1.505(7) . ?
C37 C38 1.526(6) . ?
C38 S39 1.830(5) . ?
S39 C40 1.813(4) . ?
C40 C55 1.537(6) . ?
C41 S42 1.821(4) . ?
S42 C43 1.750(6) . ?
C43 C44 1.385(9) . ?
C44 C45 1.591(9) . ?
C45 S46 1.835(7) . ?
S46 C47 1.827(4) . ?
C47 C55 1.526(6) . ?
C48 S49 1.810(4) . ?
S49 C50 1.819(4) . ?
C50 C51 1.521(6) . ?
C51 C52 1.522(6) . ?
C52 S53 1.803(4) . ?
S53 C54 1.812(5) . ?
C54 C55 1.546(6) . ?
C55 C56 1.536(6) . ?

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
O1 C2 C3 113.5(3) . . ?
C11 C3 C2 109.3(3) . . ?
C11 C3 C18 112.1(4) . . ?
C2 C3 C18 107.3(4) . . ?
C11 C3 C4 109.0(3) . . ?
C2 C3 C4 110.6(3) . . ?
C18 C3 C4 108.6(3) . . ?
C3 C4 S5 112.0(3) . . ?
C6 S5 C4 100.6(2) . . ?
C7 C6 S5 114.2(3) . . ?
C8 C7 C6 113.4(4) . . ?
C7 C8 S9 114.9(4) . . ?
C8 S9 C10 99.2(2) . . ?
C25 C10 S9 114.3(3) . . ?
C3 C11 S12 114.3(3) . . ?
C13 S12 C11 98.4(2) . . ?
C14 C13 S12 115.0(3) . . ?
C13 C14 C15 112.8(4) . . ?
C14 C15 S16 113.8(3) . . ?
C15 S16 C17 99.1(2) . . ?
C25 C17 S16 113.4(3) . . ?
C3 C18 S19 117.2(3) . . ?
C20 S19 C18 102.7(2) . . ?
C21 C20 S19 109.8(3) . . ?
C22 C21 C20 115.3(4) . . ?
C21 C22 S23 110.2(3) . . ?
C24 S23 C22 102.9(2) . . ?
C25 C24 S23 117.5(3) . . ?
C26 C25 C10 111.1(4) . . ?
C26 C25 C17 109.9(4) . . ?
C10 C25 C17 108.6(3) . . ?
C26 C25 C24 107.7(4) . . ?
C10 C25 C24 111.5(4) . . ?
C17 C25 C24 108.0(4) . . ?
O31A C32 C33 114.0(5) . . ?
C34 C33 C48 112.0(3) . . ?
C34 C33 C41 108.0(3) . . ?
C48 C33 C41 108.8(3) . . ?
C34 C33 C32 110.5(4) . . ?
C48 C33 C32 106.8(3) . . ?
C41 C33 C32 110.6(4) . . ?
C33 C34 S35 114.1(3) . . ?
C34 S35 C36 99.0(2) . . ?
C37 C36 S35 115.5(3) . . ?
C36 C37 C38 115.5(4) . . ?
C37 C38 S39 111.4(3) . . ?
C40 S39 C38 98.2(2) . . ?
C55 C40 S39 114.1(3) . . ?
C33 C41 S42 112.6(3) . . ?
C43 S42 C41 102.9(3) . . ?
C44 C43 S42 115.7(5) . . ?
C43 C44 C45 114.8(5) . . ?
C44 C45 S46 111.0(4) . . ?
C47 S46 C45 98.9(2) . . ?
C55 C47 S46 114.1(3) . . ?
C33 C48 S49 117.5(3) . . ?
C48 S49 C50 100.9(2) . . ?
C51 C50 S49 111.8(3) . . ?
C50 C51 C52 114.7(3) . . ?
C51 C52 S53 111.7(3) . . ?
C52 S53 C54 101.3(2) . . ?
C55 C54 S53 117.6(3) . . ?
C47 C55 C40 108.9(3) . . ?
C47 C55 C56 109.2(4) . . ?
C40 C55 C56 110.7(4) . . ?
C47 C55 C54 111.9(4) . . ?
C40 C55 C54 108.3(3) . . ?
C56 C55 C54 107.8(4) . . ?

_refine_diff_density_max     .754
_refine_diff_density_min    -.322
_refine_diff_density_rms     .057