 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C97 H38 O5'
_chemical_formula_weight          1283.27
 
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'
 
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    Pccn
_symmetry_space_group_name_hall   '-P 2ab 2ac'

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y, z-1/2'
 
_cell_length_a                    20.4346(3)
_cell_length_b                    31.7982(5)
_cell_length_c                    17.2829(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      11230.1(3)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     99839
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        rod
_exptl_crystal_colour             red
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.518
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              5280
_exptl_absorpt_coefficient_mu     0.093
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9727
_exptl_absorpt_correction_T_max   0.9926
_exptl_absorpt_process_details    'SORTAV (Blessing, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_decay_%         'negligible'
_diffrn_reflns_number             131805
_diffrn_reflns_av_R_equivalents   0.0996
_diffrn_reflns_av_sigmaI/netI     0.0628
_diffrn_reflns_limit_h_min        -26
_diffrn_reflns_limit_h_max        26
_diffrn_reflns_limit_k_min        -40
_diffrn_reflns_limit_k_max        41
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          2.99
_diffrn_reflns_theta_max          27.47
_reflns_number_total              12847
_reflns_number_gt                 7635
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_cell_refinement        'DENZO, COLLECT'
_computing_data_reduction         'DENZO, COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'CAMERON (Watkin, Pearce 1995)'
_computing_publication_material   SHELXS-97
 
_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 > 2σ(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)+(0.0932P)²+5.9774P] 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_number_reflns          12847
_refine_ls_number_parameters      933
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1261
_refine_ls_R_factor_gt            0.0680
_refine_ls_wR_factor_ref          0.1929
_refine_ls_wR_factor_gt           0.1631
_refine_ls_goodness_of_fit_ref    1.023
_refine_ls_restrained_S_all       1.023
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1S C 0.6947(3) 0.27229(18) 0.6953(5) 0.070(3) Uani 0.626(12) 1 d P A 1
H1S1 H 0.7000 0.2626 0.7494 0.084 Uiso 0.626(12) 1 calc PR A 1
H1S2 H 0.6589 0.2933 0.6935 0.084 Uiso 0.626(12) 1 calc PR A 1
C1S' C 0.6938(5) 0.2736(3) 0.6272(7) 0.054(4) Uani 0.374(12) 1 d P A 2
H1S3 H 0.6578 0.2936 0.6380 0.065 Uiso 0.374(12) 1 calc PR A 2
H1S4 H 0.6970 0.2701 0.5705 0.065 Uiso 0.374(12) 1 calc PR A 2
C2S C 0.6827(2) 0.24338(18) 0.6539(4) 0.109(2) Uani 1 1 d . . .
H2S1 H 0.6821 0.2533 0.5996 0.131 Uiso 1 1 calc R A 1
H2S2 H 0.6385 0.2325 0.6664 0.131 Uiso 1 1 calc R A 1
C3S C 0.7657(2) 0.29368(16) 0.6619(5) 0.133(2) Uani 1 1 d . . .
H3S1 H 0.7584 0.3072 0.6110 0.160 Uiso 1 1 calc R A 1
H3S2 H 0.7820 0.3152 0.6985 0.160 Uiso 1 1 calc R A 1
C1 C 0.36058(12) 0.10297(8) 0.70078(15) 0.0306(6) Uani 1 1 d . . .
C2 C 0.43198(12) 0.08910(8) 0.70283(14) 0.0288(6) Uani 1 1 d . . .
C3 C 0.45009(12) 0.08444(8) 0.77687(14) 0.0275(5) Uani 1 1 d . . .
C4 C 0.39245(12) 0.08827(8) 0.82753(14) 0.0284(5) Uani 1 1 d . . .
C5 C 0.33942(12) 0.09489(8) 0.78393(15) 0.0297(6) Uani 1 1 d . . .
C6 C 0.31793(13) 0.08241(9) 0.63684(15) 0.0340(6) Uani 1 1 d . . .
C7 C 0.35507(13) 0.05048(9) 0.58764(14) 0.0341(6) Uani 1 1 d . . .
C8 C 0.42186(13) 0.04575(8) 0.58670(14) 0.0325(6) Uani 1 1 d . . .
C9 C 0.47023(13) 0.07302(8) 0.63368(14) 0.0309(6) Uani 1 1 d . . .
C10 C 0.51610(12) 0.03830(8) 0.66482(15) 0.0301(6) Uani 1 1 d . . .
C11 C 0.53636(12) 0.03558(8) 0.74020(15) 0.0298(6) Uani 1 1 d . . .
C12 C 0.51460(12) 0.06677(8) 0.80364(14) 0.0282(6) Uani 1 1 d . . .
C13 C 0.49913(12) 0.03620(8) 0.87004(14) 0.0285(6) Uani 1 1 d . . .
C14 C 0.44496(12) 0.03910(8) 0.91675(14) 0.0295(6) Uani 1 1 d . . .
C15 C 0.39243(12) 0.07365(8) 0.91063(14) 0.0302(6) Uani 1 1 d . . .
C16 C 0.32991(13) 0.04751(8) 0.92127(14) 0.0321(6) Uani 1 1 d . . .
C17 C 0.27549(12) 0.05212(9) 0.87503(15) 0.0327(6) Uani 1 1 d . . .
C18 C 0.27010(12) 0.08435(8) 0.80838(15) 0.0333(6) Uani 1 1 d . . .
C19 C 0.24166(12) 0.05589(9) 0.74469(16) 0.0347(6) Uani 1 1 d . . .
C20 C 0.26244(13) 0.05563(9) 0.66906(16) 0.0353(6) Uani 1 1 d . . .
C21 C 0.25719(13) 0.01782(9) 0.62419(16) 0.0361(6) Uani 1 1 d . . .
C22 C 0.31408(14) 0.01466(9) 0.57454(15) 0.0366(7) Uani 1 1 d . . .
C23 C 0.34031(14) -0.02448(9) 0.55745(15) 0.0384(7) Uani 1 1 d . . .
C24 C 0.41026(14) -0.02952(9) 0.55674(14) 0.0375(6) Uani 1 1 d . . .
C25 C 0.44963(13) 0.00514(9) 0.57292(14) 0.0339(6) Uani 1 1 d . . .
C26 C 0.50700(13) 0.00042(9) 0.62086(15) 0.0335(6) Uani 1 1 d . . .
C27 C 0.52232(13) -0.03896(9) 0.65192(15) 0.0345(6) Uani 1 1 d . . .
C28 C 0.54386(12) -0.04162(8) 0.73083(16) 0.0343(6) Uani 1 1 d . . .
C29 C 0.54886(12) -0.00483(8) 0.77445(15) 0.0307(6) Uani 1 1 d . . .
C30 C 0.52642(12) -0.00433(8) 0.85340(15) 0.0301(6) Uani 1 1 d . . .
C31 C 0.50099(13) -0.04081(8) 0.88694(15) 0.0321(6) Uani 1 1 d . . .
C32 C 0.44441(13) -0.03749(9) 0.93587(15) 0.0330(6) Uani 1 1 d . . .
C33 C 0.41685(13) 0.00182(8) 0.94892(14) 0.0315(6) Uani 1 1 d . . .
C34 C 0.34645(13) 0.00667(9) 0.95074(14) 0.0326(6) Uani 1 1 d . . .
C35 C 0.30654(13) -0.02820(9) 0.93809(14) 0.0346(6) Uani 1 1 d . . .
C36 C 0.24990(13) -0.02361(9) 0.88969(15) 0.0360(6) Uani 1 1 d . . .
C37 C 0.23636(12) 0.01563(9) 0.85763(16) 0.0354(6) Uani 1 1 d . . .
C38 C 0.21535(12) 0.01819(9) 0.77773(16) 0.0342(6) Uani 1 1 d . . .
C39 C 0.20761(13) -0.01811(9) 0.73426(16) 0.0364(6) Uani 1 1 d . . .
C40 C 0.22911(13) -0.01836(9) 0.65481(16) 0.0366(6) Uani 1 1 d . . .
C41 C 0.25759(14) -0.05894(9) 0.63860(16) 0.0373(7) Uani 1 1 d . . .
C42 C 0.31187(14) -0.06235(9) 0.59077(15) 0.0380(7) Uani 1 1 d . . .
C43 C 0.36488(14) -0.09033(9) 0.61084(16) 0.0383(7) Uani 1 1 d . . .
C44 C 0.42547(14) -0.07013(9) 0.58969(15) 0.0379(7) Uani 1 1 d . . .
C45 C 0.48026(14) -0.07476(9) 0.63639(16) 0.0374(6) Uani 1 1 d . . .
C46 C 0.47649(14) -0.09973(9) 0.70640(16) 0.0371(6) Uani 1 1 d . . .
C47 C 0.51571(13) -0.07908(8) 0.76494(16) 0.0362(6) Uani 1 1 d . . .
C48 C 0.49489(13) -0.07870(8) 0.84149(16) 0.0342(6) Uani 1 1 d . . .
C49 C 0.43396(14) -0.09902(8) 0.86249(16) 0.0362(6) Uani 1 1 d . . .
C50 C 0.40306(13) -0.07354(8) 0.92124(15) 0.0340(6) Uani 1 1 d . . .
C51 C 0.33519(13) -0.06880(9) 0.92237(15) 0.0349(6) Uani 1 1 d . . .
C52 C 0.29598(13) -0.08963(8) 0.86385(15) 0.0345(6) Uani 1 1 d . . .
C53 C 0.24296(13) -0.06151(9) 0.84367(16) 0.0360(6) Uani 1 1 d . . .
C54 C 0.22235(13) -0.05906(9) 0.76736(16) 0.0372(6) Uani 1 1 d . . .
C55 C 0.25342(13) -0.08409(9) 0.70823(16) 0.0366(6) Uani 1 1 d . . .
C56 C 0.30405(14) -0.11130(9) 0.72745(16) 0.0382(7) Uani 1 1 d . . .
C57 C 0.32604(14) -0.11394(8) 0.80750(16) 0.0368(6) Uani 1 1 d . . .
C58 C 0.39645(14) -0.11891(8) 0.80648(16) 0.0373(6) Uani 1 1 d . . .
C59 C 0.41809(14) -0.11935(8) 0.72643(16) 0.0379(6) Uani 1 1 d . . .
C60 C 0.36114(14) -0.11442(9) 0.67806(17) 0.0383(7) Uani 1 1 d . . .
C61 C 0.35445(13) 0.14949(9) 0.68106(17) 0.0387(7) Uani 1 1 d . . .
C62 C 0.38070(15) 0.18387(10) 0.7157(2) 0.0479(8) Uani 1 1 d . . .
H62 H 0.4087 0.1809 0.7592 0.058 Uiso 1 1 calc R . .
C63 C 0.36604(19) 0.22333(11) 0.6867(3) 0.0727(12) Uani 1 1 d . . .
H63 H 0.3829 0.2479 0.7109 0.087 Uiso 1 1 calc R . .
C64 C 0.3266(3) 0.22659(13) 0.6220(3) 0.112(2) Uani 1 1 d . . .
H64 H 0.3183 0.2537 0.6011 0.134 Uiso 1 1 calc R . .
C65 C 0.2993(2) 0.19244(12) 0.5870(3) 0.0970(17) Uani 1 1 d . . .
H65 H 0.2712 0.1953 0.5436 0.116 Uiso 1 1 calc R . .
C66 C 0.31402(16) 0.15370(10) 0.6174(2) 0.0514(8) Uani 1 1 d . . .
C67 C 0.50459(13) 0.10685(8) 0.58625(15) 0.0322(6) Uani 1 1 d . . .
C68 C 0.46992(14) 0.13199(8) 0.53559(16) 0.0368(6) Uani 1 1 d . . .
H68 H 0.4244 0.1272 0.5288 0.044 Uiso 1 1 calc R . .
C69 C 0.50006(15) 0.16414(9) 0.49422(17) 0.0413(7) Uani 1 1 d . . .
H69 H 0.4753 0.1812 0.4599 0.050 Uiso 1 1 calc R . .
C70 C 0.56622(15) 0.17097(9) 0.50346(18) 0.0428(7) Uani 1 1 d . . .
C71 C 0.60181(15) 0.14564(10) 0.55295(18) 0.0472(8) Uani 1 1 d . . .
H71 H 0.6475 0.1501 0.5587 0.057 Uiso 1 1 calc R . .
C72 C 0.57156(14) 0.11396(9) 0.59409(16) 0.0405(7) Uani 1 1 d . . .
H72 H 0.5966 0.0968 0.6281 0.049 Uiso 1 1 calc R . .
C73 C 0.56785(19) 0.22537(11) 0.4079(2) 0.0695(11) Uani 1 1 d . . .
H73A H 0.5487 0.2063 0.3696 0.104 Uiso 1 1 calc R . .
H73B H 0.5989 0.2443 0.3822 0.104 Uiso 1 1 calc R . .
H73C H 0.5331 0.2420 0.4322 0.104 Uiso 1 1 calc R . .
C74 C 0.56411(12) 0.10127(8) 0.82382(15) 0.0291(6) Uani 1 1 d . . .
C75 C 0.60740(12) 0.09647(8) 0.88461(15) 0.0332(6) Uani 1 1 d . . .
H75 H 0.6076 0.0708 0.9129 0.040 Uiso 1 1 calc R . .
C76 C 0.65063(13) 0.12819(9) 0.90538(16) 0.0367(6) Uani 1 1 d . . .
H76 H 0.6793 0.1244 0.9481 0.044 Uiso 1 1 calc R . .
C77 C 0.65185(13) 0.16506(8) 0.86380(16) 0.0365(6) Uani 1 1 d . . .
C78 C 0.60840(14) 0.17030(9) 0.80288(18) 0.0426(7) Uani 1 1 d . . .
H78 H 0.6086 0.1958 0.7743 0.051 Uiso 1 1 calc R . .
C79 C 0.56521(13) 0.13907(9) 0.78358(16) 0.0364(6) Uani 1 1 d . . .
H79 H 0.5355 0.1433 0.7420 0.044 Uiso 1 1 calc R . .
C80 C 0.74562(17) 0.19081(11) 0.9311(2) 0.0643(10) Uani 1 1 d . . .
H80A H 0.7275 0.1883 0.9833 0.096 Uiso 1 1 calc R . .
H80B H 0.7763 0.2145 0.9294 0.096 Uiso 1 1 calc R . .
H80C H 0.7686 0.1648 0.9174 0.096 Uiso 1 1 calc R . .
C81 C 0.40366(13) 0.10877(8) 0.97022(15) 0.0327(6) Uani 1 1 d . . .
C82 C 0.36333(15) 0.11437(11) 1.03324(19) 0.0560(9) Uani 1 1 d . . .
H82 H 0.3249 0.0978 1.0381 0.067 Uiso 1 1 calc R . .
C83 C 0.37804(18) 0.14363(14) 1.0892(2) 0.0783(13) Uani 1 1 d . . .
H83 H 0.3496 0.1470 1.1323 0.094 Uiso 1 1 calc R . .
C84 C 0.43354(16) 0.16828(10) 1.08377(19) 0.0504(8) Uani 1 1 d . . .
C85 C 0.47354(15) 0.16394(9) 1.02145(18) 0.0441(7) Uani 1 1 d . . .
H85 H 0.5115 0.1809 1.0162 0.053 Uiso 1 1 calc R . .
C86 C 0.45787(15) 0.13415(10) 0.96536(18) 0.0485(8) Uani 1 1 d . . .
H86 H 0.4859 0.1313 0.9218 0.058 Uiso 1 1 calc R . .
C87 C 0.5042(2) 0.22017(14) 1.1403(3) 0.0844(14) Uani 1 1 d . . .
H87A H 0.5418 0.2025 1.1266 0.127 Uiso 1 1 calc R . .
H87B H 0.5120 0.2333 1.1908 0.127 Uiso 1 1 calc R . .
H87C H 0.4985 0.2421 1.1011 0.127 Uiso 1 1 calc R . .
C88 C 0.22639(13) 0.12224(9) 0.82590(17) 0.0370(6) Uani 1 1 d . . .
C89 C 0.2496(2) 0.15717(16) 0.8585(4) 0.132(3) Uani 1 1 d . . .
H89 H 0.2948 0.1586 0.8711 0.158 Uiso 1 1 calc R . .
C90 C 0.2097(3) 0.19171(18) 0.8748(4) 0.141(3) Uani 1 1 d . . .
H90 H 0.2279 0.2157 0.8996 0.170 Uiso 1 1 calc R . .
C91 C 0.14629(16) 0.19152(10) 0.85604(19) 0.0493(8) Uani 1 1 d . . .
C92 C 0.1243(2) 0.15841(17) 0.8231(5) 0.144(3) Uani 1 1 d . . .
H92 H 0.0796 0.1575 0.8082 0.173 Uiso 1 1 calc R . .
C93 C 0.1637(2) 0.12384(16) 0.8083(5) 0.154(3) Uani 1 1 d . . .
H93 H 0.1444 0.1000 0.7841 0.185 Uiso 1 1 calc R . .
C94 C 0.1257(3) 0.25917(16) 0.9076(4) 0.130(2) Uani 1 1 d . . .
H94A H 0.1408 0.2509 0.9593 0.194 Uiso 1 1 calc R . .
H94B H 0.0900 0.2796 0.9124 0.194 Uiso 1 1 calc R . .
H94C H 0.1620 0.2719 0.8789 0.194 Uiso 1 1 calc R . .
O1 O 0.29187(10) 0.11620(7) 0.58842(12) 0.0469(5) Uani 1 1 d . . .
O2 O 0.60127(11) 0.20146(7) 0.46572(14) 0.0606(6) Uani 1 1 d . . .
O3 O 0.69384(10) 0.19793(6) 0.87726(13) 0.0506(6) Uani 1 1 d . . .
O4 O 0.44645(14) 0.19478(9) 1.14403(16) 0.0864(9) Uani 1 1 d . . .
O5 O 0.10362(12) 0.22422(8) 0.86864(15) 0.0661(7) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1S C2S 1.190(8) . ?
C1S C3S 1.704(8) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C1S' C2S 1.090(12) . ?
C1S' C3S 1.711(10) . ?
C1S' H1S3 0.9900 . ?
C1S' H1S4 0.9900 . ?
C2S C3S 1.587(7) 2_655 ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C2S 1.587(7) 2_655 ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C1 C5 1.523(4) . ?
C1 C61 1.523(4) . ?
C1 C2 1.525(3) . ?
C1 C6 1.552(4) . ?
C2 C3 1.340(4) . ?
C2 C9 1.517(4) . ?
C3 C4 1.473(3) . ?
C3 C12 1.506(3) . ?
C4 C5 1.337(3) . ?
C4 C15 1.510(4) . ?
C5 C18 1.516(4) . ?
C6 O1 1.462(3) . ?
C6 C20 1.524(4) . ?
C6 C7 1.526(4) . ?
C7 C8 1.373(4) . ?
C7 C22 1.432(4) . ?
C8 C25 1.430(4) . ?
C8 C9 1.545(4) . ?
C9 C67 1.524(4) . ?
C9 C10 1.545(4) . ?
C10 C11 1.370(4) . ?
C10 C26 1.436(4) . ?
C11 C29 1.438(4) . ?
C11 C12 1.544(4) . ?
C12 C74 1.533(4) . ?
C12 C13 1.537(4) . ?
C13 C14 1.373(4) . ?
C13 C30 1.433(4) . ?
C14 C33 1.430(4) . ?
C14 C15 1.540(4) . ?
C15 C16 1.535(4) . ?
C15 C81 1.536(4) . ?
C16 C17 1.377(4) . ?
C16 C34 1.435(4) . ?
C17 C37 1.441(4) . ?
C17 C18 1.546(4) . ?
C18 C88 1.530(4) . ?
C18 C19 1.539(4) . ?
C19 C20 1.374(4) . ?
C19 C38 1.433(4) . ?
C20 C21 1.435(4) . ?
C21 C40 1.390(4) . ?
C21 C22 1.448(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.438(4) . ?
C23 C42 1.456(4) . ?
C24 C25 1.393(4) . ?
C24 C44 1.445(4) . ?
C25 C26 1.443(4) . ?
C26 C27 1.398(4) . ?
C27 C28 1.436(4) . ?
C27 C45 1.451(4) . ?
C28 C29 1.396(4) . ?
C28 C47 1.448(4) . ?
C29 C30 1.440(4) . ?
C30 C31 1.397(4) . ?
C31 C32 1.436(4) . ?
C31 C48 1.444(4) . ?
C32 C33 1.390(4) . ?
C32 C50 1.446(4) . ?
C33 C34 1.447(4) . ?
C34 C35 1.394(4) . ?
C35 C36 1.436(4) . ?
C35 C51 1.443(4) . ?
C36 C37 1.393(4) . ?
C36 C53 1.451(4) . ?
C37 C38 1.448(4) . ?
C38 C39 1.386(4) . ?
C39 C40 1.442(4) . ?
C39 C54 1.454(4) . ?
C40 C41 1.443(4) . ?
C41 C42 1.387(4) . ?
C41 C55 1.447(4) . ?
C42 C43 1.444(4) . ?
C43 C60 1.394(4) . ?
C43 C44 1.442(4) . ?
C44 C45 1.388(4) . ?
C45 C46 1.449(4) . ?
C46 C59 1.390(4) . ?
C46 C47 1.448(4) . ?
C47 C48 1.390(4) . ?
C48 C49 1.449(4) . ?
C49 C58 1.387(4) . ?
C49 C50 1.444(4) . ?
C50 C51 1.395(4) . ?
C51 C52 1.450(4) . ?
C52 C57 1.387(4) . ?
C52 C53 1.447(4) . ?
C53 C54 1.387(4) . ?
C54 C55 1.442(4) . ?
C55 C56 1.389(4) . ?
C56 C60 1.449(4) . ?
C56 C57 1.457(4) . ?
C57 C58 1.448(4) . ?
C58 C59 1.452(4) . ?
C59 C60 1.441(4) . ?
C61 C62 1.357(4) . ?
C61 C66 1.382(4) . ?
C62 C63 1.384(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.363(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.372(5) . ?
C65 H65 0.9500 . ?
C66 O1 1.370(4) . ?
C67 C68 1.381(4) . ?
C67 C72 1.394(4) . ?
C68 C69 1.392(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(4) . ?
C69 H69 0.9500 . ?
C70 O2 1.371(3) . ?
C70 C71 1.382(4) . ?
C71 C72 1.379(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 O2 1.429(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.382(4) . ?
C74 C79 1.389(4) . ?
C75 C76 1.388(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.375(4) . ?
C76 H76 0.9500 . ?
C77 O3 1.372(3) . ?
C77 C78 1.387(4) . ?
C78 C79 1.370(4) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 O3 1.427(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C86 1.373(4) . ?
C81 C82 1.377(4) . ?
C82 C83 1.376(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.382(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.359(4) . ?
C84 O4 1.366(4) . ?
C85 C86 1.393(4) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 O4 1.432(5) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C93 1.319(5) . ?
C88 C89 1.333(5) . ?
C89 C90 1.396(6) . ?
C89 H89 0.9500 . ?
C90 C91 1.335(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.279(5) . ?
C91 O5 1.374(4) . ?
C92 C93 1.385(6) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 O5 1.375(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C2S C1S C3S 106.2(6) . . ?
C2S C1S H1S1 110.5 . . ?
C3S C1S H1S1 110.5 . . ?
C2S C1S H1S2 110.5 . . ?
C3S C1S H1S2 110.5 . . ?
H1S1 C1S H1S2 108.7 . . ?
C2S C1S' C3S 111.1(8) . . ?
C2S C1S' H1S3 109.4 . . ?
C3S C1S' H1S3 109.4 . . ?
C2S C1S' H1S4 109.4 . . ?
C3S C1S' H1S4 109.4 . . ?
H1S3 C1S' H1S4 108.0 . . ?
C1S' C2S C1S 62.0(6) . . ?
C1S' C2S C3S 123.6(7) . 2_655 ?
C1S C2S C3S 112.6(6) . 2_655 ?
C1S' C2S H2S1 47.3 . . ?
C1S C2S H2S1 109.1 . . ?
C3S C2S H2S1 109.1 2_655 . ?
C1S' C2S H2S2 126.1 . . ?
C1S C2S H2S2 109.1 . . ?
C3S C2S H2S2 109.1 2_655 . ?
H2S1 C2S H2S2 107.8 . . ?
C2S C3S C1S 107.4(4) 2_655 . ?
C2S C3S C1S' 105.3(4) 2_655 . ?
C2S C3S H3S1 110.2 2_655 . ?
C1S C3S H3S1 110.2 . . ?
C1S' C3S H3S1 73.9 . . ?
C2S C3S H3S2 110.2 2_655 . ?
C1S C3S H3S2 110.2 . . ?
C1S' C3S H3S2 140.4 . . ?
H3S1 C3S H3S2 108.5 . . ?
C5 C1 C61 110.6(2) . . ?
C5 C1 C2 101.6(2) . . ?
C61 C1 C2 111.4(2) . . ?
C5 C1 C6 116.2(2) . . ?
C61 C1 C6 101.7(2) . . ?
C2 C1 C6 115.6(2) . . ?
C3 C2 C9 124.9(2) . . ?
C3 C2 C1 108.6(2) . . ?
C9 C2 C1 124.9(2) . . ?
C2 C3 C4 109.7(2) . . ?
C2 C3 C12 125.2(2) . . ?
C4 C3 C12 123.2(2) . . ?
C5 C4 C3 109.0(2) . . ?
C5 C4 C15 125.8(2) . . ?
C3 C4 C15 122.7(2) . . ?
C4 C5 C18 124.4(2) . . ?
C4 C5 C1 109.2(2) . . ?
C18 C5 C1 124.5(2) . . ?
O1 C6 C20 110.4(2) . . ?
O1 C6 C7 110.5(2) . . ?
C20 C6 C7 101.6(2) . . ?
O1 C6 C1 107.6(2) . . ?
C20 C6 C1 113.2(2) . . ?
C7 C6 C1 113.4(2) . . ?
C8 C7 C22 119.5(3) . . ?
C8 C7 C6 125.0(2) . . ?
C22 C7 C6 109.1(2) . . ?
C7 C8 C25 119.7(2) . . ?
C7 C8 C9 124.6(2) . . ?
C25 C8 C9 109.9(2) . . ?
C2 C9 C67 115.0(2) . . ?
C2 C9 C10 106.2(2) . . ?
C67 C9 C10 114.3(2) . . ?
C2 C9 C8 105.9(2) . . ?
C67 C9 C8 114.1(2) . . ?
C10 C9 C8 99.8(2) . . ?
C11 C10 C26 119.3(2) . . ?
C11 C10 C9 124.0(2) . . ?
C26 C10 C9 109.7(2) . . ?
C10 C11 C29 120.1(2) . . ?
C10 C11 C12 123.2(2) . . ?
C29 C11 C12 109.4(2) . . ?
C3 C12 C74 112.4(2) . . ?
C3 C12 C13 106.6(2) . . ?
C74 C12 C13 114.7(2) . . ?
C3 C12 C11 105.88(19) . . ?
C74 C12 C11 115.5(2) . . ?
C13 C12 C11 100.6(2) . . ?
C14 C13 C30 119.5(2) . . ?
C14 C13 C12 124.2(2) . . ?
C30 C13 C12 109.8(2) . . ?
C13 C14 C33 119.8(2) . . ?
C13 C14 C15 124.7(2) . . ?
C33 C14 C15 109.8(2) . . ?
C4 C15 C16 106.3(2) . . ?
C4 C15 C81 114.5(2) . . ?
C16 C15 C81 115.9(2) . . ?
C4 C15 C14 106.55(19) . . ?
C16 C15 C14 100.7(2) . . ?
C81 C15 C14 111.6(2) . . ?
C17 C16 C34 119.5(2) . . ?
C17 C16 C15 123.0(2) . . ?
C34 C16 C15 109.7(2) . . ?
C16 C17 C37 118.9(2) . . ?
C16 C17 C18 124.1(2) . . ?
C37 C17 C18 109.8(2) . . ?
C5 C18 C88 115.2(2) . . ?
C5 C18 C19 106.5(2) . . ?
C88 C18 C19 112.6(2) . . ?
C5 C18 C17 106.7(2) . . ?
C88 C18 C17 114.6(2) . . ?
C19 C18 C17 99.8(2) . . ?
C20 C19 C38 119.3(3) . . ?
C20 C19 C18 124.6(2) . . ?
C38 C19 C18 110.4(2) . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 C6 125.0(2) . . ?
C21 C20 C6 109.1(2) . . ?
C40 C21 C20 121.2(3) . . ?
C40 C21 C22 120.0(3) . . ?
C20 C21 C22 108.6(2) . . ?
C23 C22 C7 121.4(3) . . ?
C23 C22 C21 119.9(3) . . ?
C7 C22 C21 108.7(2) . . ?
C22 C23 C24 119.1(3) . . ?
C22 C23 C42 120.2(3) . . ?
C24 C23 C42 107.9(3) . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 C44 120.2(3) . . ?
C23 C24 C44 108.1(2) . . ?
C24 C25 C8 121.2(3) . . ?
C24 C25 C26 120.2(3) . . ?
C8 C25 C26 108.7(2) . . ?
C27 C26 C10 121.3(2) . . ?
C27 C26 C25 119.7(2) . . ?
C10 C26 C25 108.8(2) . . ?
C26 C27 C28 119.1(2) . . ?
C26 C27 C45 119.9(3) . . ?
C28 C27 C45 108.1(2) . . ?
C29 C28 C27 119.1(2) . . ?
C29 C28 C47 119.9(2) . . ?
C27 C28 C47 108.3(2) . . ?
C28 C29 C11 120.9(2) . . ?
C28 C29 C30 119.9(2) . . ?
C11 C29 C30 108.9(2) . . ?
C31 C30 C13 121.2(2) . . ?
C31 C30 C29 120.2(2) . . ?
C13 C30 C29 108.9(2) . . ?
C30 C31 C32 118.9(2) . . ?
C30 C31 C48 119.9(2) . . ?
C32 C31 C48 108.2(2) . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 C50 120.3(2) . . ?
C31 C32 C50 108.0(2) . . ?
C32 C33 C14 121.3(2) . . ?
C32 C33 C34 120.2(2) . . ?
C14 C33 C34 108.6(2) . . ?
C35 C34 C16 121.8(2) . . ?
C35 C34 C33 119.6(2) . . ?
C16 C34 C33 108.8(2) . . ?
C34 C35 C36 118.8(2) . . ?
C34 C35 C51 120.3(2) . . ?
C36 C35 C51 108.0(2) . . ?
C37 C36 C35 118.9(2) . . ?
C37 C36 C53 120.4(2) . . ?
C35 C36 C53 108.3(2) . . ?
C36 C37 C17 121.9(2) . . ?
C36 C37 C38 119.2(3) . . ?
C17 C37 C38 108.6(2) . . ?
C39 C38 C19 121.6(3) . . ?
C39 C38 C37 120.2(3) . . ?
C19 C38 C37 108.4(2) . . ?
C38 C39 C40 119.1(2) . . ?
C38 C39 C54 120.6(2) . . ?
C40 C39 C54 107.9(2) . . ?
C21 C40 C39 118.9(3) . . ?
C21 C40 C41 120.0(3) . . ?
C39 C40 C41 108.2(2) . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 C55 120.0(3) . . ?
C40 C41 C55 108.0(2) . . ?
C41 C42 C43 120.3(3) . . ?
C41 C42 C23 119.4(3) . . ?
C43 C42 C23 107.8(2) . . ?
C60 C43 C44 120.2(3) . . ?
C60 C43 C42 119.8(3) . . ?
C44 C43 C42 108.0(2) . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 C24 119.8(3) . . ?
C43 C44 C24 108.2(3) . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 C27 120.1(3) . . ?
C46 C45 C27 107.9(2) . . ?
C59 C46 C47 120.3(3) . . ?
C59 C46 C45 120.0(3) . . ?
C47 C46 C45 107.8(2) . . ?
C48 C47 C28 120.1(2) . . ?
C48 C47 C46 120.0(3) . . ?
C28 C47 C46 108.0(2) . . ?
C47 C48 C31 119.9(2) . . ?
C47 C48 C49 119.8(2) . . ?
C31 C48 C49 108.1(2) . . ?
C58 C49 C50 120.3(3) . . ?
C58 C49 C48 120.2(3) . . ?
C50 C49 C48 107.6(2) . . ?
C51 C50 C49 120.3(2) . . ?
C51 C50 C32 119.5(2) . . ?
C49 C50 C32 108.2(2) . . ?
C50 C51 C35 120.2(2) . . ?
C50 C51 C52 119.3(2) . . ?
C35 C51 C52 108.4(2) . . ?
C57 C52 C53 120.4(2) . . ?
C57 C52 C51 120.0(3) . . ?
C53 C52 C51 107.4(2) . . ?
C54 C53 C52 119.4(3) . . ?
C54 C53 C36 120.3(3) . . ?
C52 C53 C36 107.9(2) . . ?
C53 C54 C55 120.6(3) . . ?
C53 C54 C39 119.2(3) . . ?
C55 C54 C39 107.8(2) . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 C41 119.9(3) . . ?
C54 C55 C41 108.1(2) . . ?
C55 C56 C60 120.1(3) . . ?
C55 C56 C57 119.5(3) . . ?
C60 C56 C57 107.9(2) . . ?
C52 C57 C58 120.6(2) . . ?
C52 C57 C56 119.9(3) . . ?
C58 C57 C56 107.5(2) . . ?
C49 C58 C57 119.4(3) . . ?
C49 C58 C59 120.1(3) . . ?
C57 C58 C59 108.4(2) . . ?
C46 C59 C60 120.0(3) . . ?
C46 C59 C58 119.6(3) . . ?
C60 C59 C58 107.8(2) . . ?
C43 C60 C59 119.9(3) . . ?
C43 C60 C56 119.8(3) . . ?
C59 C60 C56 108.4(2) . . ?
C62 C61 C66 120.6(3) . . ?
C62 C61 C1 130.6(3) . . ?
C66 C61 C1 108.8(3) . . ?
C61 C62 C63 119.0(3) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C64 C63 C62 119.2(4) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C65 C64 C63 122.6(4) . . ?
C65 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?
C64 C65 C66 117.1(3) . . ?
C64 C65 H65 121.5 . . ?
C66 C65 H65 121.5 . . ?
O1 C66 C65 124.7(3) . . ?
O1 C66 C61 113.8(2) . . ?
C65 C66 C61 121.5(3) . . ?
C68 C67 C72 118.1(2) . . ?
C68 C67 C9 120.9(2) . . ?
C72 C67 C9 121.0(2) . . ?
C67 C68 C69 121.6(3) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 H68 119.2 . . ?
C70 C69 C68 119.4(3) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
O2 C70 C69 124.7(3) . . ?
O2 C70 C71 115.6(3) . . ?
C69 C70 C71 119.7(3) . . ?
C72 C71 C70 120.6(3) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C71 C72 C67 120.6(3) . . ?
C71 C72 H72 119.7 . . ?
C67 C72 H72 119.7 . . ?
O2 C73 H73A 109.5 . . ?
O2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 117.8(2) . . ?
C75 C74 C12 121.1(2) . . ?
C79 C74 C12 121.1(2) . . ?
C74 C75 C76 121.6(3) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 H75 119.2 . . ?
C77 C76 C75 119.7(2) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
O3 C77 C76 124.9(2) . . ?
O3 C77 C78 115.9(3) . . ?
C76 C77 C78 119.2(3) . . ?
C79 C78 C77 120.7(3) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C78 C79 C74 121.1(3) . . ?
C78 C79 H79 119.5 . . ?
C74 C79 H79 119.5 . . ?
O3 C80 H80A 109.5 . . ?
O3 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O3 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C86 C81 C82 117.1(3) . . ?
C86 C81 C15 120.4(2) . . ?
C82 C81 C15 122.3(3) . . ?
C83 C82 C81 120.8(3) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C82 C83 C84 121.0(3) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
C85 C84 O4 123.4(3) . . ?
C85 C84 C83 119.3(3) . . ?
O4 C84 C83 117.2(3) . . ?
C84 C85 C86 118.8(3) . . ?
C84 C85 H85 120.6 . . ?
C86 C85 H85 120.6 . . ?
C81 C86 C85 122.9(3) . . ?
C81 C86 H86 118.6 . . ?
C85 C86 H86 118.6 . . ?
O4 C87 H87A 109.5 . . ?
O4 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O4 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C93 C88 C89 114.3(3) . . ?
C93 C88 C18 123.5(3) . . ?
C89 C88 C18 122.2(3) . . ?
C88 C89 C90 122.2(4) . . ?
C88 C89 H89 118.9 . . ?
C90 C89 H89 118.9 . . ?
C91 C90 C89 120.9(4) . . ?
C91 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
C92 C91 C90 116.9(3) . . ?
C92 C91 O5 118.1(3) . . ?
C90 C91 O5 125.0(4) . . ?
C91 C92 C93 122.1(4) . . ?
C91 C92 H92 118.9 . . ?
C93 C92 H92 118.9 . . ?
C88 C93 C92 123.5(4) . . ?
C88 C93 H93 118.2 . . ?
C92 C93 H93 118.2 . . ?
O5 C94 H94A 109.5 . . ?
O5 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O5 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C66 O1 C6 108.1(2) . . ?
C70 O2 C73 117.3(3) . . ?
C77 O3 C80 116.9(2) . . ?
C84 O4 C87 118.2(3) . . ?
C91 O5 C94 118.7(3) . . ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              27.47
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.772
_refine_diff_density_min   -0.502
_refine_diff_density_rms    0.059
