Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Caira, Mino R.' 'le Roex, Tanya' 'Nassimbeni, Luigi R.' _publ_contact_author_name 'Prof Luigi R Nassimbeni' _publ_contact_author_address ; Department of Chemistry University of Cape Town Rondebosch 7701 SOUTH AFRICA ; _publ_contact_author_email 'XRAYLUIG@SCIENCE.UCT.AC.ZA' _publ_section_title ; Tunable clathrates ; data_c:\struct~1\dddaso~1\dddsomf _database_code_CSD 168239 _audit_creation_method SHELXL-97 _chemical_name_systematic ; trans-9,10-dihydroxy-9,10-di-p-tert-butylphenyl-9,10-dihydroanthracene. 2(N,N-dimethylformamide). 2(dimethyl sulfoxide) clathrate ; _chemical_name_common none _chemical_melting_point 276-278 _chemical_formula_moiety 'C34 H36 O2. 2(C3 H7 N O). 2(C2 H6 O S)' _chemical_formula_sum 'C44 H62 N2 O6 S2' _chemical_formula_weight 779.08 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' 'N' 'N' 0.0061 0.0033 '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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.1425(3) _cell_length_b 9.1730(3) _cell_length_c 14.2730(10) _cell_angle_alpha 71.3560(10) _cell_angle_beta 81.2290(10) _cell_angle_gamma 69.9380(10) _cell_volume 1064.13(9) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 4625 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 27.48 _exptl_crystal_description 'clear elongated plates' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.216 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 420 _exptl_absorpt_coefficient_mu 0.173 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9032 _exptl_absorpt_correction_T_max 0.9745 _exptl_special_details ; Unstable without mother liquor under atmospheric conditions. Crystal coated with Paratone oil and data collected at 173K. ; _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 'Nonius Kappa CCD' _diffrn_measurement_method 'Combination of phi and omega' _diffrn_reflns_number 5770 _diffrn_reflns_av_R_equivalents 0.0145 _diffrn_reflns_av_sigmaI/netI 0.0481 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 27.48 _reflns_number_total 4625 _reflns_number_gt 3420 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius, 2000)' _computing_cell_refinement 'Collect (Nonius, 2000)' _computing_data_reduction 'Collect (Nonius, 2000)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WebLab ViewerPro (1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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 mixed _refine_ls_extinction_method none _refine_ls_number_reflns 4625 _refine_ls_number_parameters 249 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1251 _refine_ls_R_factor_gt 0.0967 _refine_ls_wR_factor_ref 0.3002 _refine_ls_wR_factor_gt 0.2828 _refine_ls_goodness_of_fit_ref 2.066 _refine_ls_restrained_S_all 2.066 _refine_ls_shift/su_max 0.157 _refine_ls_shift/su_mean 0.008 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 0.7577(3) 0.2718(3) 0.58256(17) 0.0226(6) Uani 1 1 d . . . H1 H 0.7514 0.3303 0.6188 0.027 Uiso 1 1 calc R . . C1 C 0.6551(4) 0.3626(4) 0.5024(2) 0.0169(7) Uani 1 1 d . . . C2 C 0.4968(4) 0.3349(4) 0.5316(2) 0.0172(7) Uani 1 1 d . . . C3 C 0.4936(4) 0.1743(4) 0.5630(3) 0.0258(8) Uani 1 1 d . . . H3 H 0.5893 0.0883 0.5675 0.031 Uiso 1 1 calc R . . C4 C 0.3558(5) 0.1374(4) 0.5874(3) 0.0300(9) Uani 1 1 d . . . H4 H 0.3567 0.0278 0.6087 0.036 Uiso 1 1 calc R . . C5 C 0.2142(4) 0.2646(4) 0.5802(3) 0.0293(9) Uani 1 1 d . . . H5 H 0.1180 0.2420 0.5949 0.035 Uiso 1 1 calc R . . C6 C 0.2159(4) 0.4216(4) 0.5520(3) 0.0224(8) Uani 1 1 d . . . H6 H 0.1200 0.5070 0.5489 0.027 Uiso 1 1 calc R . . C7 C 0.3559(4) 0.4591(4) 0.5276(2) 0.0169(7) Uani 1 1 d . . . C11 C 0.7270(3) 0.2945(4) 0.4148(2) 0.0155(7) Uani 1 1 d . . . C12 C 0.6451(4) 0.3503(4) 0.3283(2) 0.0206(8) Uani 1 1 d . . . H12 H 0.5451 0.4295 0.3247 0.025 Uiso 1 1 calc R . . C13 C 0.7077(4) 0.2918(4) 0.2479(2) 0.0211(8) Uani 1 1 d . . . H13 H 0.6497 0.3313 0.1901 0.025 Uiso 1 1 calc R . . C14 C 0.8559(4) 0.1747(4) 0.2503(2) 0.0190(7) Uani 1 1 d . . . C15 C 0.9348(4) 0.1203(4) 0.3361(2) 0.0187(7) Uani 1 1 d . . . H15 H 1.0345 0.0404 0.3398 0.022 Uiso 1 1 calc R . . C16 C 0.8731(4) 0.1783(4) 0.4177(2) 0.0195(7) Uani 1 1 d . . . H16 H 0.9312 0.1382 0.4755 0.023 Uiso 1 1 calc R . . C17 C 0.9188(4) 0.1125(4) 0.1597(3) 0.0259(8) Uani 1 1 d . . . C18 C 0.8156(6) 0.0193(5) 0.1476(3) 0.0408(11) Uani 1 1 d . . . H18A H 0.8150 -0.0693 0.2082 0.061 Uiso 1 1 calc R . . H18B H 0.8567 -0.0252 0.0915 0.061 Uiso 1 1 calc R . . H18C H 0.7090 0.0929 0.1354 0.061 Uiso 1 1 calc R . . C19 C 1.0871(5) 0.0011(5) 0.1695(3) 0.0420(11) Uani 1 1 d . . . H19A H 1.1529 0.0586 0.1802 0.063 Uiso 1 1 calc R . . H19B H 1.1238 -0.0312 0.1087 0.063 Uiso 1 1 calc R . . H19C H 1.0927 -0.0955 0.2258 0.063 Uiso 1 1 calc R . . C20 C 0.9122(5) 0.2546(5) 0.0666(3) 0.0337(9) Uani 1 1 d . . . H20A H 0.8053 0.3291 0.0596 0.051 Uiso 1 1 calc R . . H20B H 0.9449 0.2139 0.0085 0.051 Uiso 1 1 calc R . . H20C H 0.9820 0.3119 0.0718 0.051 Uiso 1 1 calc R . . O21 O 0.7420(3) 0.4360(3) 0.7162(2) 0.0341(7) Uani 1 1 d . . . S22 S 0.83730(11) 0.54963(12) 0.69119(7) 0.0317(3) Uani 1 1 d . . . C23 C 0.9550(6) 0.4927(6) 0.7910(4) 0.0548(14) Uani 1 1 d . . . H23A H 0.8891 0.5000 0.8513 0.082 Uiso 1 1 calc R . . H23B H 1.0181 0.5653 0.7776 0.082 Uiso 1 1 calc R . . H23C H 1.0238 0.3810 0.7999 0.082 Uiso 1 1 calc R . . C24 C 0.7069(6) 0.7339(6) 0.7068(6) 0.0707(18) Uani 1 1 d . . . H24A H 0.6242 0.7765 0.6598 0.106 Uiso 1 1 calc R . . H24B H 0.7632 0.8123 0.6949 0.106 Uiso 1 1 calc R . . H24C H 0.6608 0.7154 0.7745 0.106 Uiso 1 1 calc R . . O25 O 0.6932(9) 0.6967(9) -0.0489(6) 0.050 Uiso 0.426(5) 1 d P . . C26 C 0.6816(9) 0.7794(14) 0.0272(6) 0.124(3) Uani 1 1 d . . . N27 N 0.5681(6) 0.7368(5) 0.0887(3) 0.0635(13) Uani 1 1 d . . . C28 C 0.5260(7) 0.7885(8) 0.1786(4) 0.0753(18) Uani 1 1 d . . . H28A H 0.6149 0.7392 0.2213 0.113 Uiso 1 1 calc R . . H28B H 0.4372 0.7543 0.2138 0.113 Uiso 1 1 calc R . . H28C H 0.4976 0.9068 0.1609 0.113 Uiso 1 1 calc R . . C29 C 0.4539(8) 0.6830(8) 0.0631(5) 0.0807(19) Uani 1 1 d . . . O30 O 0.4995(7) 0.6460(7) -0.0176(4) 0.050 Uiso 0.574(5) 1 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 0.0260(12) 0.0195(12) 0.0173(13) -0.0074(9) -0.0049(10) 0.0025(10) C1 0.0176(15) 0.0137(15) 0.0126(16) -0.0031(12) -0.0007(12) 0.0026(12) C2 0.0212(16) 0.0137(15) 0.0148(16) -0.0057(12) 0.0049(13) -0.0041(13) C3 0.0295(19) 0.0155(17) 0.028(2) -0.0073(14) 0.0064(16) -0.0044(14) C4 0.042(2) 0.0177(17) 0.030(2) -0.0073(15) 0.0099(17) -0.0133(16) C5 0.0299(19) 0.029(2) 0.029(2) -0.0084(16) 0.0075(16) -0.0137(16) C6 0.0223(17) 0.0221(17) 0.0230(18) -0.0114(14) 0.0052(14) -0.0056(14) C7 0.0216(16) 0.0151(16) 0.0129(16) -0.0065(12) 0.0010(13) -0.0031(13) C11 0.0173(15) 0.0126(15) 0.0143(16) -0.0042(12) 0.0025(12) -0.0031(12) C12 0.0141(15) 0.0246(17) 0.0203(18) -0.0113(14) -0.0006(13) 0.0016(13) C13 0.0218(17) 0.0247(18) 0.0152(17) -0.0082(13) -0.0010(13) -0.0033(14) C14 0.0207(16) 0.0187(16) 0.0181(17) -0.0089(13) 0.0061(13) -0.0064(13) C15 0.0161(15) 0.0134(15) 0.0220(18) -0.0065(13) 0.0040(13) 0.0005(12) C16 0.0208(16) 0.0177(16) 0.0157(17) -0.0042(12) -0.0033(13) -0.0005(13) C17 0.032(2) 0.0251(18) 0.0193(18) -0.0134(14) 0.0054(15) -0.0035(15) C18 0.063(3) 0.043(2) 0.030(2) -0.0216(19) 0.010(2) -0.028(2) C19 0.045(2) 0.039(2) 0.029(2) -0.0171(18) 0.0086(19) 0.0050(19) C20 0.042(2) 0.035(2) 0.024(2) -0.0123(16) 0.0097(17) -0.0128(18) O21 0.0417(16) 0.0314(15) 0.0367(16) -0.0153(12) -0.0047(13) -0.0144(12) S22 0.0276(5) 0.0389(6) 0.0281(6) -0.0092(4) -0.0006(4) -0.0105(4) C23 0.066(3) 0.044(3) 0.063(3) -0.007(2) -0.033(3) -0.022(2) C24 0.041(3) 0.031(2) 0.140(6) -0.028(3) -0.013(3) -0.004(2) C26 0.076(5) 0.239(11) 0.070(5) -0.065(6) 0.028(4) -0.061(6) N27 0.099(4) 0.058(3) 0.044(3) -0.013(2) 0.009(3) -0.045(3) C28 0.072(4) 0.104(5) 0.047(3) -0.015(3) 0.003(3) -0.033(4) C29 0.085(5) 0.092(5) 0.083(5) -0.033(4) -0.023(4) -0.035(4) _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 C1 1.437(4) . ? C1 C7 1.524(5) 2_666 ? C1 C2 1.527(4) . ? C1 C11 1.534(4) . ? C2 C7 1.391(4) . ? C2 C3 1.406(5) . ? C3 C4 1.381(5) . ? C4 C5 1.406(5) . ? C5 C6 1.371(5) . ? C6 C7 1.402(5) . ? C7 C1 1.524(5) 2_666 ? C11 C16 1.391(4) . ? C11 C12 1.401(4) . ? C12 C13 1.384(5) . ? C13 C14 1.408(4) . ? C14 C15 1.378(5) . ? C14 C17 1.532(4) . ? C15 C16 1.397(5) . ? C17 C19 1.525(5) . ? C17 C20 1.528(5) . ? C17 C18 1.532(6) . ? O21 S22 1.505(3) . ? S22 C23 1.751(5) . ? S22 C24 1.762(5) . ? O25 C26 1.484(12) . ? C26 N27 1.334(8) . ? N27 C29 1.433(8) . ? N27 C28 1.460(7) . ? C29 O30 1.274(8) . ? 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 C1 C7 110.2(3) . 2_666 ? O1 C1 C2 109.6(2) . . ? C7 C1 C2 113.1(2) 2_666 . ? O1 C1 C11 106.9(2) . . ? C7 C1 C11 108.8(2) 2_666 . ? C2 C1 C11 108.0(3) . . ? C7 C2 C3 118.2(3) . . ? C7 C2 C1 123.9(3) . . ? C3 C2 C1 117.9(3) . . ? C4 C3 C2 122.1(3) . . ? C3 C4 C5 118.9(3) . . ? C6 C5 C4 119.6(3) . . ? C5 C6 C7 121.5(3) . . ? C2 C7 C6 119.7(3) . . ? C2 C7 C1 123.0(3) . 2_666 ? C6 C7 C1 117.4(3) . 2_666 ? C16 C11 C12 118.1(3) . . ? C16 C11 C1 122.1(3) . . ? C12 C11 C1 119.9(3) . . ? C13 C12 C11 121.1(3) . . ? C12 C13 C14 121.1(3) . . ? C15 C14 C13 117.2(3) . . ? C15 C14 C17 123.8(3) . . ? C13 C14 C17 118.9(3) . . ? C14 C15 C16 122.3(3) . . ? C11 C16 C15 120.2(3) . . ? C19 C17 C20 108.1(3) . . ? C19 C17 C14 112.4(3) . . ? C20 C17 C14 110.2(3) . . ? C19 C17 C18 109.1(3) . . ? C20 C17 C18 108.6(3) . . ? C14 C17 C18 108.4(3) . . ? O21 S22 C23 107.2(2) . . ? O21 S22 C24 105.3(2) . . ? C23 S22 C24 99.3(3) . . ? N27 C26 O25 101.7(8) . . ? C26 N27 C29 125.0(6) . . ? C26 N27 C28 118.9(6) . . ? C29 N27 C28 113.8(5) . . ? O30 C29 N27 108.7(6) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C7 125.8(3) . . . . ? C7 C1 C2 C7 2.5(5) 2_666 . . . ? C11 C1 C2 C7 -118.0(3) . . . . ? O1 C1 C2 C3 -55.1(4) . . . . ? C7 C1 C2 C3 -178.5(3) 2_666 . . . ? C11 C1 C2 C3 61.1(4) . . . . ? C7 C2 C3 C4 1.5(5) . . . . ? C1 C2 C3 C4 -177.6(3) . . . . ? C2 C3 C4 C5 0.3(6) . . . . ? C3 C4 C5 C6 -1.8(6) . . . . ? C4 C5 C6 C7 1.6(6) . . . . ? C3 C2 C7 C6 -1.8(5) . . . . ? C1 C2 C7 C6 177.3(3) . . . . ? C3 C2 C7 C1 178.2(3) . . . 2_666 ? C1 C2 C7 C1 -2.7(5) . . . 2_666 ? C5 C6 C7 C2 0.2(5) . . . . ? C5 C6 C7 C1 -179.8(3) . . . 2_666 ? O1 C1 C11 C16 -6.0(4) . . . . ? C7 C1 C11 C16 113.1(3) 2_666 . . . ? C2 C1 C11 C16 -123.8(3) . . . . ? O1 C1 C11 C12 174.4(3) . . . . ? C7 C1 C11 C12 -66.5(4) 2_666 . . . ? C2 C1 C11 C12 56.6(4) . . . . ? C16 C11 C12 C13 -0.1(5) . . . . ? C1 C11 C12 C13 179.5(3) . . . . ? C11 C12 C13 C14 -0.2(5) . . . . ? C12 C13 C14 C15 0.6(5) . . . . ? C12 C13 C14 C17 179.2(3) . . . . ? C13 C14 C15 C16 -0.6(5) . . . . ? C17 C14 C15 C16 -179.2(3) . . . . ? C12 C11 C16 C15 0.0(5) . . . . ? C1 C11 C16 C15 -179.6(3) . . . . ? C14 C15 C16 C11 0.3(5) . . . . ? C15 C14 C17 C19 -7.9(5) . . . . ? C13 C14 C17 C19 173.6(3) . . . . ? C15 C14 C17 C20 -128.5(4) . . . . ? C13 C14 C17 C20 53.0(4) . . . . ? C15 C14 C17 C18 112.8(4) . . . . ? C13 C14 C17 C18 -65.7(4) . . . . ? O25 C26 N27 C29 -21.3(10) . . . . ? O25 C26 N27 C28 176.9(6) . . . . ? C26 N27 C29 O30 15.3(10) . . . . ? C28 N27 C29 O30 177.9(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O21 0.84 1.91 2.744(4) 172.0 . _diffrn_measured_fraction_theta_max 0.947 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.947 _refine_diff_density_max 0.941 _refine_diff_density_min -2.272 _refine_diff_density_rms 0.113 data_c:\struct~1\tbdf3s1\dso1mf3 _database_code_CSD 168240 _audit_creation_method SHELXL-97 _chemical_name_systematic ; trans-9,10-dihydroxy-9,10-di-p-tert-butylphenyl-9,10-dihydroanthracene. 3(N,N-dimethylformamide). 1(dimethyl sulfoxide) clathrate ; _chemical_name_common none _chemical_melting_point 279-281 _chemical_formula_moiety 'C34 H36 O2. 3(C3 H7 N O). 1(C2 H6 O S) ' _chemical_formula_sum 'C45 H63 N3 O6 S' _chemical_formula_weight 774.04 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' 'N' 'N' 0.0061 0.0033 '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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.0806(4) _cell_length_b 9.0909(3) _cell_length_c 14.6632(7) _cell_angle_alpha 72.2940(10) _cell_angle_beta 87.6600(10) _cell_angle_gamma 70.299(2) _cell_volume 1083.05(8) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4955 _cell_measurement_theta_min 1.46 _cell_measurement_theta_max 27.50 _exptl_crystal_description 'clear elongated plates' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.187 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 418 _exptl_absorpt_coefficient_mu 0.124 _exptl_absorpt_correction_type none _exptl_special_details ; Unstable without mother liquor under atmospheric conditions. Crystal coated with Paratone oil and data collected at 173K ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method 'Combination of phi and omega' _diffrn_reflns_number 6646 _diffrn_reflns_av_R_equivalents 0.0190 _diffrn_reflns_av_sigmaI/netI 0.0567 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 27.50 _reflns_number_total 4955 _reflns_number_gt 2962 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius, 2000)' _computing_cell_refinement 'Collect (Nonius, 2000)' _computing_data_reduction 'Collect (Nonius, 2000)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WebLab ViewerPro (1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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 mixed _refine_ls_extinction_method none _refine_ls_number_reflns 4955 _refine_ls_number_parameters 219 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1984 _refine_ls_R_factor_gt 0.1410 _refine_ls_wR_factor_ref 0.4025 _refine_ls_wR_factor_gt 0.3819 _refine_ls_goodness_of_fit_ref 2.440 _refine_ls_restrained_S_all 2.440 _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean 0.002 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 -0.2587(3) 0.1553(3) 0.0745(2) 0.0409(8) Uani 1 1 d . . . H1 H -0.2569 0.0640 0.1078 0.049 Uiso 1 1 calc R . . C1 C -0.1554(4) 0.1395(4) -0.0001(3) 0.0349(10) Uani 1 1 d . . . C2 C -0.1435(4) -0.0117(4) -0.0296(3) 0.0363(10) Uani 1 1 d . . . C3 C -0.2870(5) -0.0219(5) -0.0569(3) 0.0451(12) Uani 1 1 d . . . H3 H -0.3810 0.0609 -0.0563 0.054 Uiso 1 1 calc R . . C4 C -0.2877(5) -0.1532(5) -0.0842(3) 0.0526(13) Uani 1 1 d . . . H4 H -0.3823 -0.1597 -0.1013 0.063 Uiso 1 1 calc R . . C5 C -0.1496(5) -0.2751(5) -0.0865(4) 0.0528(13) Uani 1 1 d . . . H5 H -0.1506 -0.3625 -0.1065 0.063 Uiso 1 1 calc R . . C6 C -0.0098(5) -0.2680(5) -0.0592(3) 0.0451(12) Uani 1 1 d . . . H6 H 0.0831 -0.3527 -0.0590 0.054 Uiso 1 1 calc R . . C7 C -0.0055(4) -0.1337(4) -0.0316(3) 0.0351(10) Uani 1 1 d . . . C11 C -0.2253(4) 0.2928(4) -0.0879(3) 0.0340(10) Uani 1 1 d . . . C12 C -0.3710(4) 0.4095(4) -0.0868(3) 0.0361(10) Uani 1 1 d . . . H12 H -0.4276 0.3963 -0.0323 0.043 Uiso 1 1 calc R . . C13 C -0.4323(4) 0.5466(5) -0.1679(3) 0.0390(11) Uani 1 1 d . . . H13 H -0.5299 0.6233 -0.1661 0.047 Uiso 1 1 calc R . . C14 C -0.3534(4) 0.5718(4) -0.2494(3) 0.0381(10) Uani 1 1 d . . . C15 C -0.2046(5) 0.4538(5) -0.2481(3) 0.0449(11) Uani 1 1 d . . . H15 H -0.1465 0.4677 -0.3018 0.054 Uiso 1 1 calc R . . C16 C -0.1435(4) 0.3185(5) -0.1686(3) 0.0432(11) Uani 1 1 d . . . H16 H -0.0448 0.2430 -0.1697 0.052 Uiso 1 1 calc R . . C17 C -0.4170(5) 0.7230(5) -0.3394(3) 0.0509(12) Uani 1 1 d . . . C18 C -0.3101(7) 0.8280(7) -0.3527(4) 0.0805(18) Uani 1 1 d . . . H18A H -0.3151 0.8681 -0.2988 0.121 Uiso 1 1 calc R . . H18B H -0.3448 0.9192 -0.4104 0.121 Uiso 1 1 calc R . . H18C H -0.2040 0.7620 -0.3572 0.121 Uiso 1 1 calc R . . C19 C -0.4138(7) 0.6670(6) -0.4289(4) 0.0700(16) Uani 1 1 d . . . H19A H -0.3080 0.6049 -0.4370 0.105 Uiso 1 1 calc R . . H19B H -0.4532 0.7616 -0.4845 0.105 Uiso 1 1 calc R . . H19C H -0.4782 0.5997 -0.4209 0.105 Uiso 1 1 calc R . . C20 C -0.5859(6) 0.8255(7) -0.3301(4) 0.0803(19) Uani 1 1 d . . . H20A H -0.6501 0.7574 -0.3177 0.120 Uiso 1 1 calc R . . H20B H -0.6249 0.9139 -0.3886 0.120 Uiso 1 1 calc R . . H20C H -0.5889 0.8695 -0.2780 0.120 Uiso 1 1 calc R . . O26 O -0.2443(7) -0.1442(8) 0.2148(5) 0.0573(17) Uiso 0.50 1 d P . . S27 S -0.3367(3) -0.2389(3) 0.19272(19) 0.0568(8) Uiso 0.50 1 d P . . C28 C -0.2100(15) -0.4325(16) 0.1959(10) 0.075(3) Uiso 0.50 1 d P . . C29 C -0.4297(9) -0.2948(9) 0.2917(6) 0.111(2) Uiso 1 1 d . . . O30 O -0.1405(15) -0.6077(15) 0.3665(9) 0.143(4) Uiso 0.50 1 d P . . C31 C -0.1587(18) -0.5262(19) 0.2749(12) 0.100(4) Uiso 0.50 1 d P . . N32 N -0.2707(10) -0.3917(10) 0.2449(6) 0.058(2) Uiso 0.50 1 d P . . C33 C -0.2715(15) -0.3121(16) 0.1399(10) 0.081(3) Uiso 0.50 1 d P . . O21 O -0.1324(9) -0.0529(9) 0.2459(5) 0.171(3) Uiso 1 1 d . . . C22 C 0.0026(13) -0.0408(13) 0.3002(8) 0.144(3) Uiso 1 1 d . . . N23 N 0.0372(9) -0.1540(9) 0.3902(5) 0.122(2) Uiso 1 1 d . . . C25 C 0.195(2) -0.1826(19) 0.4315(11) 0.223(6) Uiso 1 1 d . . . C24 C -0.0470(11) -0.2659(11) 0.4322(6) 0.126(3) Uiso 1 1 d . . . 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 0.0372(16) 0.0314(14) 0.0496(19) -0.0144(13) 0.0024(14) -0.0043(12) C1 0.025(2) 0.0282(19) 0.050(3) -0.0179(18) -0.0043(19) -0.0012(15) C2 0.033(2) 0.0261(19) 0.048(3) -0.0109(17) -0.0086(18) -0.0061(16) C3 0.031(2) 0.034(2) 0.068(3) -0.020(2) -0.015(2) -0.0021(17) C4 0.041(2) 0.045(3) 0.075(3) -0.021(2) -0.021(2) -0.014(2) C5 0.050(3) 0.038(2) 0.076(3) -0.028(2) -0.018(2) -0.010(2) C6 0.041(2) 0.032(2) 0.062(3) -0.024(2) -0.010(2) -0.0006(17) C7 0.033(2) 0.0264(19) 0.044(2) -0.0131(17) -0.0069(18) -0.0047(15) C11 0.0256(19) 0.0258(18) 0.053(3) -0.0192(18) -0.0037(19) -0.0044(15) C12 0.029(2) 0.030(2) 0.047(2) -0.0158(18) 0.0004(18) -0.0035(16) C13 0.0237(19) 0.030(2) 0.060(3) -0.020(2) -0.008(2) 0.0012(15) C14 0.033(2) 0.0262(19) 0.051(3) -0.0157(18) -0.008(2) -0.0015(16) C15 0.036(2) 0.039(2) 0.057(3) -0.016(2) 0.006(2) -0.0096(18) C16 0.024(2) 0.034(2) 0.063(3) -0.015(2) -0.002(2) 0.0022(16) C17 0.048(3) 0.035(2) 0.057(3) -0.009(2) -0.010(2) -0.0020(19) C18 0.089(4) 0.056(3) 0.091(4) -0.001(3) -0.016(4) -0.035(3) C19 0.082(4) 0.057(3) 0.060(3) -0.011(3) -0.013(3) -0.014(3) C20 0.062(3) 0.058(3) 0.079(4) 0.002(3) -0.005(3) 0.014(3) _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 C1 1.421(5) . ? C1 C7 1.530(5) 2 ? C1 C2 1.532(5) . ? C1 C11 1.543(5) . ? C2 C7 1.372(5) . ? C2 C3 1.419(5) . ? C3 C4 1.372(6) . ? C4 C5 1.373(6) . ? C5 C6 1.374(6) . ? C6 C7 1.411(5) . ? C7 C1 1.530(5) 2 ? C11 C16 1.373(6) . ? C11 C12 1.393(5) . ? C12 C13 1.401(6) . ? C13 C14 1.367(6) . ? C14 C15 1.410(5) . ? C14 C17 1.546(6) . ? C15 C16 1.379(6) . ? C17 C20 1.529(7) . ? C17 C19 1.540(7) . ? C17 C18 1.546(7) . ? O26 S27 1.493(7) . ? O26 O21 1.663(10) . ? S27 C33 1.185(13) . ? S27 N32 1.305(8) . ? S27 C29 1.678(8) . ? S27 C28 1.735(13) . ? C28 N32 0.974(12) . ? C28 C33 1.123(15) . ? C28 C31 1.209(18) . ? C29 N32 1.661(12) . ? O30 C31 1.308(17) . ? C31 N32 1.263(17) . ? N32 C33 1.488(16) . ? O21 C22 1.540(11) . ? C22 N23 1.375(11) . ? N23 C24 1.450(10) . ? N23 C25 1.491(16) . ? 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 C1 C7 109.7(3) . 2 ? O1 C1 C2 111.2(3) . . ? C7 C1 C2 111.6(3) 2 . ? O1 C1 C11 107.4(3) . . ? C7 C1 C11 109.1(3) 2 . ? C2 C1 C11 107.8(3) . . ? C7 C2 C3 119.4(3) . . ? C7 C2 C1 124.4(3) . . ? C3 C2 C1 116.2(3) . . ? C4 C3 C2 120.3(4) . . ? C3 C4 C5 120.4(4) . . ? C4 C5 C6 120.0(4) . . ? C5 C6 C7 120.8(4) . . ? C2 C7 C6 119.1(3) . . ? C2 C7 C1 124.0(3) . 2 ? C6 C7 C1 116.8(3) . 2 ? C16 C11 C12 118.4(4) . . ? C16 C11 C1 120.5(3) . . ? C12 C11 C1 121.1(4) . . ? C11 C12 C13 119.8(4) . . ? C14 C13 C12 122.3(3) . . ? C13 C14 C15 116.8(4) . . ? C13 C14 C17 123.4(3) . . ? C15 C14 C17 119.7(4) . . ? C16 C15 C14 121.2(4) . . ? C11 C16 C15 121.4(3) . . ? C20 C17 C19 108.3(4) . . ? C20 C17 C14 111.2(4) . . ? C19 C17 C14 110.0(4) . . ? C20 C17 C18 110.1(4) . . ? C19 C17 C18 108.7(5) . . ? C14 C17 C18 108.6(4) . . ? S27 O26 O21 175.3(5) . . ? C33 S27 N32 73.2(8) . . ? C33 S27 O26 110.9(7) . . ? N32 S27 O26 106.9(5) . . ? C33 S27 C29 131.2(7) . . ? N32 S27 C29 66.3(5) . . ? O26 S27 C29 106.1(4) . . ? C33 S27 C28 39.9(7) . . ? N32 S27 C28 33.8(5) . . ? O26 S27 C28 109.0(5) . . ? C29 S27 C28 98.3(5) . . ? N32 C28 C33 90.1(13) . . ? N32 C28 C31 69.7(12) . . ? C33 C28 C31 157.6(16) . . ? N32 C28 S27 48.1(8) . . ? C33 C28 S27 42.6(8) . . ? C31 C28 S27 115.6(12) . . ? N32 C29 S27 46.0(4) . . ? C28 C31 N32 46.4(8) . . ? C28 C31 O30 164.7(17) . . ? N32 C31 O30 119.1(14) . . ? C28 N32 C31 63.9(11) . . ? C28 N32 S27 98.1(11) . . ? C31 N32 S27 155.0(11) . . ? C28 N32 C33 49.0(9) . . ? C31 N32 C33 112.3(11) . . ? S27 N32 C33 49.7(6) . . ? C28 N32 C29 156.4(11) . . ? C31 N32 C29 134.9(11) . . ? S27 N32 C29 67.7(5) . . ? C33 N32 C29 112.2(8) . . ? C28 C33 S27 97.5(12) . . ? C28 C33 N32 40.9(8) . . ? S27 C33 N32 57.1(6) . . ? C22 O21 O26 156.7(7) . . ? N23 C22 O21 111.6(8) . . ? C22 N23 C24 125.0(8) . . ? C22 N23 C25 112.5(9) . . ? C24 N23 C25 120.7(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C7 -125.5(4) . . . . ? C7 C1 C2 C7 -2.7(6) 2 . . . ? C11 C1 C2 C7 117.0(4) . . . . ? O1 C1 C2 C3 54.9(5) . . . . ? C7 C1 C2 C3 177.7(4) 2 . . . ? C11 C1 C2 C3 -62.6(5) . . . . ? C7 C2 C3 C4 0.6(7) . . . . ? C1 C2 C3 C4 -179.8(4) . . . . ? C2 C3 C4 C5 -0.8(7) . . . . ? C3 C4 C5 C6 1.5(8) . . . . ? C4 C5 C6 C7 -2.0(7) . . . . ? C3 C2 C7 C6 -1.1(6) . . . . ? C1 C2 C7 C6 179.4(4) . . . . ? C3 C2 C7 C1 -177.4(4) . . . 2 ? C1 C2 C7 C1 3.0(7) . . . 2 ? C5 C6 C7 C2 1.8(7) . . . . ? C5 C6 C7 C1 178.4(4) . . . 2 ? O1 C1 C11 C16 174.3(3) . . . . ? C7 C1 C11 C16 55.5(4) 2 . . . ? C2 C1 C11 C16 -65.8(4) . . . . ? O1 C1 C11 C12 -4.7(5) . . . . ? C7 C1 C11 C12 -123.5(4) 2 . . . ? C2 C1 C11 C12 115.3(4) . . . . ? C16 C11 C12 C13 1.6(6) . . . . ? C1 C11 C12 C13 -179.4(3) . . . . ? C11 C12 C13 C14 -0.3(6) . . . . ? C12 C13 C14 C15 -1.1(6) . . . . ? C12 C13 C14 C17 -179.2(4) . . . . ? C13 C14 C15 C16 1.1(6) . . . . ? C17 C14 C15 C16 179.3(4) . . . . ? C12 C11 C16 C15 -1.7(6) . . . . ? C1 C11 C16 C15 179.4(4) . . . . ? C14 C15 C16 C11 0.3(7) . . . . ? C13 C14 C17 C20 -7.8(6) . . . . ? C15 C14 C17 C20 174.2(4) . . . . ? C13 C14 C17 C19 -127.7(5) . . . . ? C15 C14 C17 C19 54.2(6) . . . . ? C13 C14 C17 C18 113.5(5) . . . . ? C15 C14 C17 C18 -64.5(5) . . . . ? O21 O26 S27 C33 -81(7) . . . . ? O21 O26 S27 N32 -2(7) . . . . ? O21 O26 S27 C29 67(7) . . . . ? O21 O26 S27 C28 -38(7) . . . . ? C33 S27 C28 N32 -167.7(17) . . . . ? O26 S27 C28 N32 92.2(10) . . . . ? C29 S27 C28 N32 -18.1(10) . . . . ? N32 S27 C28 C33 167.7(17) . . . . ? O26 S27 C28 C33 -100.2(12) . . . . ? C29 S27 C28 C33 149.5(11) . . . . ? C33 S27 C28 C31 173.3(19) . . . . ? N32 S27 C28 C31 -19.0(11) . . . . ? O26 S27 C28 C31 73.2(13) . . . . ? C29 S27 C28 C31 -37.2(12) . . . . ? C33 S27 C29 N32 36.5(10) . . . . ? O26 S27 C29 N32 -101.7(5) . . . . ? C28 S27 C29 N32 10.9(6) . . . . ? C33 C28 C31 N32 27(4) . . . . ? S27 C28 C31 N32 15.0(8) . . . . ? N32 C28 C31 O30 21(6) . . . . ? C33 C28 C31 O30 48(9) . . . . ? S27 C28 C31 O30 36(6) . . . . ? C33 C28 N32 C31 -170.1(14) . . . . ? S27 C28 N32 C31 -161.7(10) . . . . ? C33 C28 N32 S27 -8.3(11) . . . . ? C31 C28 N32 S27 161.7(10) . . . . ? C31 C28 N32 C33 170.1(14) . . . . ? S27 C28 N32 C33 8.3(11) . . . . ? C33 C28 N32 C29 43(3) . . . . ? C31 C28 N32 C29 -147(3) . . . . ? S27 C28 N32 C29 51(2) . . . . ? O30 C31 N32 C28 -173.8(18) . . . . ? C28 C31 N32 S27 -47(3) . . . . ? O30 C31 N32 S27 139(2) . . . . ? C28 C31 N32 C33 -8.1(12) . . . . ? O30 C31 N32 C33 178.0(12) . . . . ? C28 C31 N32 C29 162.2(15) . . . . ? O30 C31 N32 C29 -12(2) . . . . ? C33 S27 N32 C28 8.2(11) . . . . ? O26 S27 N32 C28 -99.1(10) . . . . ? C29 S27 N32 C28 160.3(11) . . . . ? C33 S27 N32 C31 50(3) . . . . ? O26 S27 N32 C31 -57(3) . . . . ? C29 S27 N32 C31 -158(3) . . . . ? C28 S27 N32 C31 42(2) . . . . ? O26 S27 N32 C33 -107.3(7) . . . . ? C29 S27 N32 C33 152.1(8) . . . . ? C28 S27 N32 C33 -8.2(11) . . . . ? C33 S27 N32 C29 -152.1(8) . . . . ? O26 S27 N32 C29 100.6(5) . . . . ? C28 S27 N32 C29 -160.3(11) . . . . ? S27 C29 N32 C28 -56(3) . . . . ? S27 C29 N32 C31 167.0(15) . . . . ? S27 C29 N32 C33 -22.7(6) . . . . ? N32 C28 C33 S27 9.2(12) . . . . ? C31 C28 C33 S27 -16(5) . . . . ? C31 C28 C33 N32 -25(4) . . . . ? S27 C28 C33 N32 -9.2(12) . . . . ? N32 S27 C33 C28 -7.1(10) . . . . ? O26 S27 C33 C28 95.0(11) . . . . ? C29 S27 C33 C28 -41.8(15) . . . . ? O26 S27 C33 N32 102.1(6) . . . . ? C29 S27 C33 N32 -34.7(9) . . . . ? C28 S27 C33 N32 7.1(10) . . . . ? C31 N32 C33 C28 9.7(14) . . . . ? S27 N32 C33 C28 169.2(15) . . . . ? C29 N32 C33 C28 -162.9(13) . . . . ? C28 N32 C33 S27 -169.2(15) . . . . ? C31 N32 C33 S27 -159.5(11) . . . . ? C29 N32 C33 S27 27.9(7) . . . . ? S27 O26 O21 C22 2(8) . . . . ? O26 O21 C22 N23 -31(2) . . . . ? O21 C22 N23 C24 -3.2(12) . . . . ? O21 C22 N23 C25 161.6(8) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O21 0.82 2.14 2.662(8) 121.7 . O1 H1 O26 0.82 2.03 2.835(7) 167.1 . _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.063 _refine_diff_density_min -0.980 _refine_diff_density_rms 0.118 data_c:\struct~1\tbddmf\dddadmf _database_code_CSD 168241 _audit_creation_method SHELXL-97 _chemical_name_systematic ; trans-9,10-dihydroxy-9,10-di-p-tert-butylphenyl-9,10-dihydroanthracene. 4(N,N-Dimethylformamide) clathrate ; _chemical_name_common none _chemical_melting_point 278-280 _chemical_formula_moiety 'C34 H36 O2.4(C3 H7 N O)' _chemical_formula_sum 'C46 H64 N4 O6' _chemical_formula_weight 769.01 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' 'N' 'N' 0.0061 0.0033 '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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9414(3) _cell_length_b 9.0806(4) _cell_length_c 14.9350(10) _cell_angle_alpha 91.307(2) _cell_angle_beta 105.523(2) _cell_angle_gamma 110.189(3) _cell_volume 1087.67(9) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 4823 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 27.49 _exptl_crystal_description 'clear elongated plates' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.174 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 416 _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9734 _exptl_absorpt_correction_T_max 0.9801 _exptl_special_details ; Unstable without mother liquor under atmospheric conditions. Crystal coated with Paratone oil and data collected at 173K ; _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 'Nonius Kappa CCD' _diffrn_measurement_method 'Combination of phi and omega' _diffrn_reflns_number 7032 _diffrn_reflns_av_R_equivalents 0.0163 _diffrn_reflns_av_sigmaI/netI 0.0469 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.41 _diffrn_reflns_theta_max 27.49 _reflns_number_total 4823 _reflns_number_gt 3143 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius, 2000)' _computing_cell_refinement 'Collect (Nonius, 2000)' _computing_data_reduction 'Collect (Nonius, 2000)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WebLab ViewerPro (1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.011(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 4823 _refine_ls_number_parameters 265 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0974 _refine_ls_R_factor_gt 0.0575 _refine_ls_wR_factor_ref 0.1964 _refine_ls_wR_factor_gt 0.1652 _refine_ls_goodness_of_fit_ref 1.238 _refine_ls_restrained_S_all 1.238 _refine_ls_shift/su_max 1.307 _refine_ls_shift/su_mean 0.358 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 0.16975(16) 0.26264(16) -0.06298(9) 0.0346(4) Uani 1 1 d D . . C1 C 0.1460(2) 0.1559(2) 0.00488(12) 0.0260(4) Uani 1 1 d . . . H1 H 0.095(3) 0.219(3) -0.1258(14) 0.077(8) Uiso 1 1 d D . . C2 C -0.0097(2) 0.1464(2) 0.03318(12) 0.0275(4) Uani 1 1 d . . . C3 C -0.0190(2) 0.2892(2) 0.06359(14) 0.0367(5) Uani 1 1 d . . . H3 H 0.0681 0.3861 0.0642 0.044 Uiso 1 1 calc R . . C4 C -0.1527(2) 0.2918(3) 0.09269(14) 0.0421(6) Uani 1 1 d . . . H4 H -0.1576 0.3895 0.1129 0.051 Uiso 1 1 calc R . . C5 C -0.2791(2) 0.1508(3) 0.09217(14) 0.0409(5) Uani 1 1 d . . . H5 H -0.3703 0.1514 0.1131 0.049 Uiso 1 1 calc R . . C6 C -0.2728(2) 0.0101(2) 0.06145(13) 0.0343(5) Uani 1 1 d . . . H6 H -0.3610 -0.0860 0.0605 0.041 Uiso 1 1 calc R . . C7 C -0.1378(2) 0.0058(2) 0.03132(12) 0.0270(4) Uani 1 1 d . . . C11 C 0.2980(2) 0.2272(2) 0.09191(12) 0.0244(4) Uani 1 1 d . . . C12 C 0.3133(2) 0.1438(2) 0.16858(13) 0.0307(4) Uani 1 1 d . . . H12 H 0.2319 0.0421 0.1658 0.037 Uiso 1 1 calc R . . C13 C 0.4460(2) 0.2078(2) 0.24907(13) 0.0321(5) Uani 1 1 d . . . H13 H 0.4532 0.1487 0.3007 0.038 Uiso 1 1 calc R . . C14 C 0.5694(2) 0.3560(2) 0.25672(12) 0.0280(4) Uani 1 1 d . . . C15 C 0.5541(2) 0.4369(2) 0.17929(13) 0.0288(4) Uani 1 1 d . . . H15 H 0.6365 0.5378 0.1816 0.035 Uiso 1 1 calc R . . C16 C 0.4204(2) 0.3737(2) 0.09769(12) 0.0281(4) Uani 1 1 d . . . H16 H 0.4136 0.4321 0.0457 0.034 Uiso 1 1 calc R . . C17 C 0.7150(2) 0.4196(2) 0.34746(14) 0.0359(5) Uani 1 1 d . . . C18 C 0.8179(3) 0.3138(3) 0.35820(16) 0.0548(7) Uani 1 1 d . . . H18A H 0.8629 0.3171 0.3049 0.082 Uiso 1 1 calc R . . H18B H 0.7469 0.2048 0.3601 0.082 Uiso 1 1 calc R . . H18C H 0.9099 0.3516 0.4165 0.082 Uiso 1 1 calc R . . C19 C 0.8271(3) 0.5885(3) 0.34626(17) 0.0582(7) Uani 1 1 d . . . H19A H 0.8716 0.5930 0.2927 0.087 Uiso 1 1 calc R . . H19B H 0.9194 0.6237 0.4045 0.087 Uiso 1 1 calc R . . H19C H 0.7626 0.6576 0.3409 0.087 Uiso 1 1 calc R . . C20 C 0.6481(3) 0.4159(3) 0.43253(15) 0.0557(7) Uani 1 1 d . . . H20A H 0.7419 0.4553 0.4899 0.084 Uiso 1 1 calc R . . H20B H 0.5786 0.3070 0.4357 0.084 Uiso 1 1 calc R . . H20C H 0.5813 0.4830 0.4261 0.084 Uiso 1 1 calc R . . O21 O -0.0439(2) 0.1503(2) -0.23878(10) 0.0561(5) Uani 1 1 d . . . C22 C -0.0424(3) 0.0408(3) -0.28708(17) 0.0545(6) Uani 1 1 d . . . H22 H 0.0319 -0.0107 -0.2601 0.065 Uiso 1 1 calc R . . N23 N -0.1376(2) -0.0109(3) -0.37477(13) 0.0529(5) Uani 1 1 d . . . C24 C -0.2525(3) 0.0617(3) -0.42051(16) 0.0542(6) Uani 1 1 d . . . H24A H -0.3670 -0.0135 -0.4325 0.081 Uiso 1 1 calc R . . H24B H -0.2326 0.0920 -0.4801 0.081 Uiso 1 1 calc R . . H24C H -0.2361 0.1560 -0.3802 0.081 Uiso 1 1 calc R . . C25 C -0.1424(6) -0.1509(6) -0.4273(3) 0.136(2) Uani 1 1 d . . . H25A H -0.1060 -0.1209 -0.4828 0.204 Uiso 1 1 calc R . . H25B H -0.2564 -0.2290 -0.4468 0.204 Uiso 1 1 calc R . . H25C H -0.0679 -0.1967 -0.3875 0.204 Uiso 1 1 calc R . . O26 O -0.6147(3) 0.1319(3) -0.36634(15) 0.1055(9) Uani 1 1 d . . . C27 C -0.5365(4) 0.1501(4) -0.2851(2) 0.0678(8) Uani 1 1 d . . . H27 H -0.5816 0.0733 -0.2479 0.081 Uiso 1 1 calc R . . N28 N -0.3937(2) 0.2665(2) -0.24212(13) 0.0496(5) Uani 1 1 d . . . C29 C -0.3115(4) 0.3932(4) -0.2880(2) 0.0717(8) Uani 1 1 d . . . H29A H -0.3745 0.3765 -0.3544 0.108 Uiso 1 1 calc R . . H29B H -0.1987 0.3959 -0.2821 0.108 Uiso 1 1 calc R . . H29C H -0.3050 0.4939 -0.2588 0.108 Uiso 1 1 calc R . . C30 C -0.3132(3) 0.2706(3) -0.14380(16) 0.0573(7) Uani 1 1 d . . . H30A H -0.3143 0.3621 -0.1082 0.086 Uiso 1 1 calc R . . H30B H -0.1978 0.2794 -0.1350 0.086 Uiso 1 1 calc R . . H30C H -0.3731 0.1733 -0.1215 0.086 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0357(7) 0.0366(8) 0.0275(7) 0.0086(6) 0.0076(6) 0.0091(6) C1 0.0237(9) 0.0301(11) 0.0212(8) 0.0008(7) 0.0043(7) 0.0079(8) C2 0.0226(9) 0.0342(11) 0.0244(9) -0.0009(8) 0.0027(7) 0.0122(8) C3 0.0287(10) 0.0345(12) 0.0416(11) -0.0049(9) 0.0050(8) 0.0099(9) C4 0.0387(12) 0.0423(13) 0.0445(12) -0.0125(10) 0.0058(9) 0.0197(10) C5 0.0304(10) 0.0562(15) 0.0384(11) -0.0087(10) 0.0095(9) 0.0202(10) C6 0.0264(9) 0.0428(13) 0.0309(10) -0.0031(9) 0.0086(7) 0.0097(9) C7 0.0240(9) 0.0337(11) 0.0209(8) -0.0008(7) 0.0035(7) 0.0104(8) C11 0.0231(9) 0.0257(10) 0.0243(9) 0.0003(7) 0.0081(7) 0.0081(8) C12 0.0268(9) 0.0278(11) 0.0303(10) 0.0025(8) 0.0053(7) 0.0034(8) C13 0.0349(10) 0.0322(11) 0.0257(9) 0.0058(8) 0.0054(8) 0.0106(9) C14 0.0240(9) 0.0283(10) 0.0296(10) -0.0019(8) 0.0058(7) 0.0088(8) C15 0.0241(9) 0.0235(10) 0.0334(10) 0.0001(8) 0.0077(7) 0.0030(8) C16 0.0282(9) 0.0281(11) 0.0273(9) 0.0054(8) 0.0085(7) 0.0091(8) C17 0.0291(10) 0.0378(12) 0.0333(10) -0.0015(9) 0.0018(8) 0.0091(9) C18 0.0466(13) 0.0651(17) 0.0464(14) -0.0044(12) -0.0060(10) 0.0281(13) C19 0.0462(13) 0.0483(15) 0.0517(14) 0.0004(12) -0.0075(11) 0.0000(11) C20 0.0519(14) 0.0695(18) 0.0354(12) -0.0050(11) 0.0053(10) 0.0160(13) O21 0.0639(11) 0.0558(11) 0.0338(8) 0.0079(8) 0.0096(7) 0.0075(9) C22 0.0472(13) 0.0672(18) 0.0451(13) 0.0066(13) 0.0070(11) 0.0211(13) N23 0.0465(11) 0.0713(14) 0.0384(10) -0.0085(9) 0.0004(8) 0.0286(10) C24 0.0590(14) 0.0649(17) 0.0380(12) 0.0072(11) 0.0059(10) 0.0280(13) C25 0.154(4) 0.178(4) 0.092(3) -0.057(3) -0.034(2) 0.137(4) O26 0.1154(18) 0.122(2) 0.0614(13) -0.0268(13) -0.0291(12) 0.0665(16) C27 0.0693(18) 0.0643(19) 0.0647(18) -0.0112(14) 0.0001(14) 0.0341(15) N28 0.0531(11) 0.0507(13) 0.0446(11) -0.0002(9) 0.0059(9) 0.0250(10) C29 0.096(2) 0.075(2) 0.0688(19) 0.0243(16) 0.0385(17) 0.0496(18) C30 0.0735(17) 0.0517(16) 0.0462(14) 0.0031(11) 0.0069(12) 0.0304(14) _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 C1 1.425(2) . ? O1 H1 0.975(17) . ? C1 C7 1.524(2) 2 ? C1 C2 1.536(2) . ? C1 C11 1.538(2) . ? C2 C7 1.384(3) . ? C2 C3 1.401(3) . ? C3 C4 1.384(3) . ? C3 H3 0.9500 . ? C4 C5 1.383(3) . ? C4 H4 0.9500 . ? C5 C6 1.372(3) . ? C5 H5 0.9500 . ? C6 C7 1.408(2) . ? C6 H6 0.9500 . ? C7 C1 1.524(2) 2 ? C11 C16 1.384(3) . ? C11 C12 1.389(3) . ? C12 C13 1.385(3) . ? C12 H12 0.9500 . ? C13 C14 1.394(3) . ? C13 H13 0.9500 . ? C14 C15 1.385(3) . ? C14 C17 1.538(2) . ? C15 C16 1.400(2) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C19 1.518(3) . ? C17 C18 1.528(3) . ? C17 C20 1.538(3) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? O21 C22 1.221(3) . ? C22 N23 1.327(3) . ? C22 H22 0.9500 . ? N23 C24 1.438(3) . ? N23 C25 1.460(4) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? O26 C27 1.202(3) . ? C27 N28 1.326(3) . ? C27 H27 0.9500 . ? N28 C29 1.434(3) . ? N28 C30 1.445(3) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 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 C1 O1 H1 114.0(17) . . ? O1 C1 C7 110.77(13) . 2 ? O1 C1 C2 110.01(13) . . ? C7 C1 C2 112.30(14) 2 . ? O1 C1 C11 106.50(14) . . ? C7 C1 C11 109.28(13) 2 . ? C2 C1 C11 107.77(13) . . ? C7 C2 C3 119.15(16) . . ? C7 C2 C1 123.66(15) . . ? C3 C2 C1 117.19(16) . . ? C4 C3 C2 121.20(19) . . ? C4 C3 H3 119.4 . . ? C2 C3 H3 119.4 . . ? C3 C4 C5 119.44(18) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.3 . . ? C6 C5 C4 120.04(17) . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C5 C6 C7 121.12(19) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.4 . . ? C2 C7 C6 119.05(17) . . ? C2 C7 C1 123.94(14) . 2 ? C6 C7 C1 116.97(16) . 2 ? C16 C11 C12 118.18(16) . . ? C16 C11 C1 122.38(16) . . ? C12 C11 C1 119.44(16) . . ? C13 C12 C11 120.60(17) . . ? C13 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? C12 C13 C14 122.10(18) . . ? C12 C13 H13 119.0 . . ? C14 C13 H13 118.9 . . ? C15 C14 C13 116.73(16) . . ? C15 C14 C17 123.60(17) . . ? C13 C14 C17 119.65(17) . . ? C14 C15 C16 121.70(17) . . ? C14 C15 H15 119.1 . . ? C16 C15 H15 119.2 . . ? C11 C16 C15 120.68(17) . . ? C11 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C19 C17 C18 108.93(18) . . ? C19 C17 C14 111.95(17) . . ? C18 C17 C14 108.50(16) . . ? C19 C17 C20 108.31(19) . . ? C18 C17 C20 108.88(19) . . ? C14 C17 C20 110.22(16) . . ? C17 C18 H18A 109.4 . . ? C17 C18 H18B 109.6 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.4 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.4 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O21 C22 N23 124.3(2) . . ? O21 C22 H22 117.9 . . ? N23 C22 H22 117.8 . . ? C22 N23 C24 121.0(2) . . ? C22 N23 C25 122.5(2) . . ? C24 N23 C25 116.3(2) . . ? N23 C24 H24A 109.4 . . ? N23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? N23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N23 C25 H25A 109.5 . . ? N23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N23 C25 H25C 109.4 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O26 C27 N28 126.7(3) . . ? O26 C27 H27 116.6 . . ? N28 C27 H27 116.7 . . ? C27 N28 C29 123.4(2) . . ? C27 N28 C30 120.1(2) . . ? C29 N28 C30 116.5(2) . . ? N28 C29 H29A 109.5 . . ? N28 C29 H29B 109.6 . . ? H29A C29 H29B 109.5 . . ? N28 C29 H29C 109.4 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? N28 C30 H30A 109.5 . . ? N28 C30 H30B 109.4 . . ? H30A C30 H30B 109.5 . . ? N28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C7 127.56(17) . . . . ? C7 C1 C2 C7 3.7(2) 2 . . . ? C11 C1 C2 C7 -116.71(18) . . . . ? O1 C1 C2 C3 -53.3(2) . . . . ? C7 C1 C2 C3 -177.21(15) 2 . . . ? C11 C1 C2 C3 62.4(2) . . . . ? C7 C2 C3 C4 0.8(3) . . . . ? C1 C2 C3 C4 -178.37(17) . . . . ? C2 C3 C4 C5 0.3(3) . . . . ? C3 C4 C5 C6 -1.1(3) . . . . ? C4 C5 C6 C7 0.9(3) . . . . ? C3 C2 C7 C6 -1.0(3) . . . . ? C1 C2 C7 C6 178.10(16) . . . . ? C3 C2 C7 C1 176.80(16) . . . 2 ? C1 C2 C7 C1 -4.1(3) . . . 2 ? C5 C6 C7 C2 0.2(3) . . . . ? C5 C6 C7 C1 -177.78(16) . . . 2 ? O1 C1 C11 C16 4.3(2) . . . . ? C7 C1 C11 C16 124.02(17) 2 . . . ? C2 C1 C11 C16 -113.70(18) . . . . ? O1 C1 C11 C12 -176.74(14) . . . . ? C7 C1 C11 C12 -57.0(2) 2 . . . ? C2 C1 C11 C12 65.2(2) . . . . ? C16 C11 C12 C13 1.2(3) . . . . ? C1 C11 C12 C13 -177.77(16) . . . . ? C11 C12 C13 C14 -0.4(3) . . . . ? C12 C13 C14 C15 -0.5(3) . . . . ? C12 C13 C14 C17 -179.20(16) . . . . ? C13 C14 C15 C16 0.7(2) . . . . ? C17 C14 C15 C16 179.31(15) . . . . ? C12 C11 C16 C15 -1.0(2) . . . . ? C1 C11 C16 C15 177.90(15) . . . . ? C14 C15 C16 C11 0.1(3) . . . . ? C15 C14 C17 C19 6.9(3) . . . . ? C13 C14 C17 C19 -174.47(18) . . . . ? C15 C14 C17 C18 -113.3(2) . . . . ? C13 C14 C17 C18 65.3(2) . . . . ? C15 C14 C17 C20 127.6(2) . . . . ? C13 C14 C17 C20 -53.8(2) . . . . ? O21 C22 N23 C24 0.3(4) . . . . ? O21 C22 N23 C25 -174.5(3) . . . . ? O26 C27 N28 C29 1.3(4) . . . . ? O26 C27 N28 C30 -179.0(2) . . . . ? _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 0.274 _refine_diff_density_min -0.253 _refine_diff_density_rms 0.048 data_c:\struct~1\tbddmso\ddddmso _database_code_CSD 168242 _audit_creation_method SHELXL-97 _chemical_name_systematic ; trans-9,10-dihydroxy-9,10-di-p-tert-butlyphenyl-9,10-dihydroanthracene. 4(dimethyl sulfoxide) clathrate ; _chemical_name_common none _chemical_melting_point 278-280 _chemical_formula_moiety 'C34 H36 O2.4(C2 H6 O S) ' _chemical_formula_sum 'C42 H60 O6 S4' _chemical_formula_weight 789.14 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.0330(18) _cell_length_b 9.1302(18) _cell_length_c 14.404(3) _cell_angle_alpha 72.87(3) _cell_angle_beta 80.07(3) _cell_angle_gamma 71.66(3) _cell_volume 1073.4(4) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3823 _cell_measurement_theta_min 1.49 _cell_measurement_theta_max 25.37 _exptl_crystal_description 'clear plates' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.221 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 424 _exptl_absorpt_coefficient_mu 0.265 _exptl_absorpt_correction_type none _exptl_special_details ; Unstable without mother liquor under atmospheric conditions. Crystal coated with Paratone oil and data collected at 173K. ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method 'Combination of phi and omega' _diffrn_reflns_number 5632 _diffrn_reflns_av_R_equivalents 0.0262 _diffrn_reflns_av_sigmaI/netI 0.0780 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 25.37 _reflns_number_total 3823 _reflns_number_gt 2322 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius, 2000)' _computing_cell_refinement 'Collect (Nonius, 2000)' _computing_data_reduction 'Collect (Nonius, 2000)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WebLab ViewerPro (1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.005(8) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3823 _refine_ls_number_parameters 232 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.1863 _refine_ls_R_factor_gt 0.1283 _refine_ls_wR_factor_ref 0.3691 _refine_ls_wR_factor_gt 0.3476 _refine_ls_goodness_of_fit_ref 2.224 _refine_ls_restrained_S_all 2.259 _refine_ls_shift/su_max 0.707 _refine_ls_shift/su_mean 0.041 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 -0.2504(5) 0.2194(5) -0.0827(3) 0.0310(11) Uani 1 1 d D . . C1 C -0.1542(7) 0.1355(7) -0.0031(4) 0.0255(14) Uani 1 1 d . . . H1 H -0.258(14) 0.162(12) -0.130(6) 0.14(4) Uiso 1 1 d D . . C2 C 0.0066(7) 0.1628(7) -0.0317(4) 0.0242(14) Uani 1 1 d . . . C3 C 0.0155(8) 0.3224(7) -0.0623(4) 0.0311(16) Uani 1 1 d . . . H3 H -0.0768 0.4053 -0.0670 0.037 Uiso 1 1 calc R . . C4 C 0.1564(8) 0.3588(8) -0.0854(5) 0.0377(18) Uani 1 1 d . . . H4 H 0.1588 0.4646 -0.1061 0.045 Uiso 1 1 calc R . . C5 C 0.2950(8) 0.2358(8) -0.0773(5) 0.0363(17) Uani 1 1 d . . . H5 H 0.3908 0.2590 -0.0908 0.044 Uiso 1 1 calc R . . C6 C 0.2901(8) 0.0792(7) -0.0493(4) 0.0301(16) Uani 1 1 d . . . H6 H 0.3833 -0.0026 -0.0456 0.036 Uiso 1 1 calc R . . C7 C 0.1458(8) 0.0409(7) -0.0260(4) 0.0267(15) Uani 1 1 d . . . C11 C -0.2292(7) 0.2064(7) 0.0827(4) 0.0227(14) Uani 1 1 d . . . C12 C -0.3729(8) 0.3221(7) 0.0797(4) 0.0295(16) Uani 1 1 d . . . H12 H -0.4256 0.3560 0.0238 0.035 Uiso 1 1 calc R . . C13 C -0.4413(8) 0.3894(7) 0.1582(4) 0.0302(15) Uani 1 1 d . . . H13 H -0.5364 0.4684 0.1530 0.036 Uiso 1 1 calc R . . C14 C -0.3668(8) 0.3381(7) 0.2443(4) 0.0314(16) Uani 1 1 d . . . C15 C -0.2219(8) 0.2194(8) 0.2470(4) 0.0354(17) Uani 1 1 d . . . H15 H -0.1693 0.1821 0.3031 0.042 Uiso 1 1 calc R . . C16 C -0.1561(7) 0.1567(7) 0.1666(5) 0.0315(16) Uani 1 1 d . . . H16 H -0.0599 0.0792 0.1704 0.038 Uiso 1 1 calc R . . C17 C -0.4332(8) 0.4067(8) 0.3312(5) 0.0395(18) Uani 1 1 d . . . C18 C -0.3193(11) 0.4928(10) 0.3467(5) 0.064(3) Uani 1 1 d . . . H18A H -0.2162 0.4200 0.3526 0.095 Uiso 1 1 calc R . . H18B H -0.3547 0.5288 0.4051 0.095 Uiso 1 1 calc R . . H18C H -0.3168 0.5828 0.2919 0.095 Uiso 1 1 calc R . . C19 C -0.5936(11) 0.5230(12) 0.3189(6) 0.075(3) Uani 1 1 d . . . H19A H -0.5872 0.6140 0.2657 0.113 Uiso 1 1 calc R . . H19B H -0.6329 0.5569 0.3778 0.113 Uiso 1 1 calc R . . H19C H -0.6628 0.4722 0.3055 0.113 Uiso 1 1 calc R . . C20 C -0.4428(11) 0.2686(10) 0.4252(5) 0.061(2) Uani 1 1 d . . . H20A H -0.5135 0.2140 0.4180 0.092 Uiso 1 1 calc R . . H20B H -0.4799 0.3124 0.4807 0.092 Uiso 1 1 calc R . . H20C H -0.3407 0.1947 0.4347 0.092 Uiso 1 1 calc R . . O21 O -0.2162(6) 0.0580(5) -0.2220(3) 0.0455(13) Uani 1 1 d . . . S22 S -0.3237(2) -0.0487(2) -0.19462(14) 0.0475(7) Uani 1 1 d . . . C23 C -0.4277(12) -0.0034(11) -0.2969(6) 0.073(3) Uani 1 1 d . . . H23A H -0.4826 0.1083 -0.3132 0.110 Uiso 1 1 calc R . . H23B H -0.5013 -0.0650 -0.2821 0.110 Uiso 1 1 calc R . . H23C H -0.3557 -0.0287 -0.3510 0.110 Uiso 1 1 calc R . . C24 C -0.2029(10) -0.2405(10) -0.1997(8) 0.076(3) Uani 1 1 d . . . H24A H -0.1439 -0.2345 -0.2622 0.115 Uiso 1 1 calc R . . H24B H -0.2666 -0.3112 -0.1902 0.115 Uiso 1 1 calc R . . H24C H -0.1323 -0.2801 -0.1494 0.115 Uiso 1 1 calc R . . O25 O 0.061(4) 0.109(3) 0.5633(13) 0.226 Uiso 0.463(8) 1 d PD . . S26 S 0.098(2) 0.1465(18) 0.5382(9) 0.226 Uiso 0.463(8) 1 d PD . . C27 C 0.134(3) 0.277(2) 0.4333(7) 0.226 Uiso 1 1 d D . . C28 C 0.142(9) 0.292(5) 0.5560(13) 0.226 Uiso 0.463(8) 1 d PD . . O29 O -0.038(2) 0.275(4) 0.5487(14) 0.226 Uiso 0.537(8) 1 d PD . . S30 S 0.138(2) 0.2371(19) 0.5609(8) 0.226 Uiso 0.537(8) 1 d PD . . C32 C 0.044(4) 0.272(5) 0.6727(13) 0.226 Uiso 0.537(8) 1 d PD . . 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 0.035(3) 0.026(2) 0.029(2) -0.0079(19) -0.007(2) -0.001(2) C1 0.024(4) 0.022(3) 0.029(3) -0.011(3) -0.005(3) 0.001(3) C2 0.027(4) 0.020(3) 0.024(3) -0.008(2) 0.002(3) -0.005(3) C3 0.035(4) 0.019(3) 0.033(3) -0.008(3) 0.002(3) -0.002(3) C4 0.049(5) 0.027(4) 0.040(4) -0.011(3) 0.015(3) -0.023(4) C5 0.037(4) 0.036(4) 0.041(4) -0.013(3) 0.009(3) -0.021(4) C6 0.030(4) 0.029(4) 0.031(3) -0.013(3) 0.006(3) -0.008(3) C7 0.033(4) 0.024(3) 0.023(3) -0.012(3) 0.000(3) -0.004(3) C11 0.025(4) 0.024(3) 0.021(3) -0.008(2) 0.000(3) -0.008(3) C12 0.032(4) 0.029(4) 0.030(3) -0.010(3) -0.003(3) -0.009(3) C13 0.025(4) 0.027(4) 0.037(4) -0.015(3) 0.005(3) -0.003(3) C14 0.041(4) 0.025(3) 0.030(3) -0.012(3) 0.008(3) -0.013(3) C15 0.042(5) 0.039(4) 0.026(3) -0.012(3) -0.005(3) -0.008(4) C16 0.017(4) 0.031(4) 0.042(4) -0.014(3) 0.001(3) 0.002(3) C17 0.045(5) 0.036(4) 0.034(4) -0.020(3) 0.008(3) -0.002(4) C18 0.103(8) 0.063(6) 0.042(4) -0.033(4) 0.014(5) -0.040(6) C19 0.064(6) 0.093(7) 0.049(5) -0.046(5) 0.007(4) 0.023(5) C20 0.089(7) 0.058(5) 0.037(4) -0.026(4) 0.018(4) -0.021(5) O21 0.049(3) 0.039(3) 0.057(3) -0.020(2) -0.010(2) -0.015(3) S22 0.0398(13) 0.0540(13) 0.0487(12) -0.0177(9) -0.0016(9) -0.0103(10) C23 0.086(7) 0.067(6) 0.080(6) -0.015(5) -0.037(6) -0.027(6) C24 0.049(6) 0.048(5) 0.133(8) -0.028(5) 0.001(6) -0.016(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 C1 1.436(7) . ? C1 C2 1.517(8) . ? C1 C11 1.521(8) . ? C1 C7 1.520(8) 2 ? C2 C7 1.389(9) . ? C2 C3 1.417(8) . ? C3 C4 1.376(9) . ? C4 C5 1.389(10) . ? C5 C6 1.379(9) . ? C6 C7 1.415(9) . ? C7 C1 1.520(8) 2 ? C11 C16 1.366(8) . ? C11 C12 1.390(9) . ? C12 C13 1.402(8) . ? C13 C14 1.399(9) . ? C14 C15 1.410(10) . ? C14 C17 1.513(8) . ? C15 C16 1.401(9) . ? C17 C19 1.505(11) . ? C17 C18 1.555(10) . ? C17 C20 1.566(10) . ? O21 S22 1.511(5) . ? S22 C24 1.763(9) . ? S22 C23 1.759(8) . ? O25 S26 0.566(9) . ? O25 O29 1.48(4) . ? O25 S30 1.53(2) . ? S26 S30 1.142(15) . ? S26 O29 1.43(3) . ? S26 C28 1.600(10) . ? S26 C27 1.678(10) . ? C27 S30 1.770(9) . ? C27 C28 1.830(10) . ? C28 S30 0.50(3) . ? C28 O29 1.71(7) . ? C28 C32 1.75(4) . ? O29 S30 1.548(10) . ? S30 C32 1.754(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 O1 C1 C2 109.3(5) . . ? O1 C1 C11 107.7(5) . . ? C2 C1 C11 108.2(4) . . ? O1 C1 C7 110.4(5) . 2 ? C2 C1 C7 112.1(5) . 2 ? C11 C1 C7 109.1(4) . 2 ? C7 C2 C3 118.0(5) . . ? C7 C2 C1 124.0(5) . . ? C3 C2 C1 118.0(6) . . ? C4 C3 C2 122.2(6) . . ? C3 C4 C5 119.4(6) . . ? C6 C5 C4 119.8(6) . . ? C5 C6 C7 121.1(6) . . ? C2 C7 C6 119.5(5) . . ? C2 C7 C1 123.8(5) . 2 ? C6 C7 C1 116.7(6) . 2 ? C16 C11 C12 117.5(5) . . ? C16 C11 C1 120.3(6) . . ? C12 C11 C1 122.2(5) . . ? C11 C12 C13 122.3(6) . . ? C14 C13 C12 120.2(6) . . ? C13 C14 C15 117.0(6) . . ? C13 C14 C17 122.9(6) . . ? C15 C14 C17 120.0(6) . . ? C16 C15 C14 121.1(6) . . ? C11 C16 C15 121.8(6) . . ? C14 C17 C19 113.0(6) . . ? C14 C17 C18 108.3(5) . . ? C19 C17 C18 109.1(7) . . ? C14 C17 C20 109.9(5) . . ? C19 C17 C20 108.7(7) . . ? C18 C17 C20 107.7(6) . . ? O21 S22 C24 105.7(4) . . ? O21 S22 C23 106.2(3) . . ? C24 S22 C23 99.2(5) . . ? S26 O25 O29 75(4) . . ? S26 O25 S30 39(2) . . ? O29 O25 S30 62.0(9) . . ? O25 S26 S30 123(3) . . ? O25 S26 O29 83(4) . . ? S30 S26 O29 72.9(14) . . ? O25 S26 C28 128(2) . . ? S30 S26 C28 9(2) . . ? O29 S26 C28 68(3) . . ? O25 S26 C27 152(4) . . ? S30 S26 C27 75.1(7) . . ? O29 S26 C27 83.1(11) . . ? C28 S26 C27 67.9(5) . . ? S26 C27 S30 38.6(6) . . ? S26 C27 C28 54.1(4) . . ? S30 C27 C28 15.8(9) . . ? S30 C28 O29 63(8) . . ? S30 C28 S26 20(4) . . ? O29 C28 S26 51.2(13) . . ? S30 C28 C32 83(4) . . ? O29 C28 C32 72(2) . . ? S26 C28 C32 93.4(18) . . ? S30 C28 C27 75.2(15) . . ? O29 C28 C27 71.6(15) . . ? S26 C28 C27 58.1(5) . . ? C32 C28 C27 143(3) . . ? S26 O29 O25 22.4(6) . . ? S26 O29 C28 60(2) . . ? O25 O29 C28 77(3) . . ? S26 O29 S30 44.9(8) . . ? O25 O29 S30 60.6(12) . . ? C28 O29 S30 16.7(19) . . ? C28 S30 S26 152(6) . . ? C28 S30 O29 100(10) . . ? S26 S30 O29 62.3(17) . . ? C28 S30 O25 157(10) . . ? S26 S30 O25 18.0(9) . . ? O29 S30 O25 57.4(16) . . ? C28 S30 C32 81(5) . . ? S26 S30 C32 113.0(16) . . ? O29 S30 C32 76.1(6) . . ? O25 S30 C32 95.2(15) . . ? C28 S30 C27 88.9(19) . . ? S26 S30 C27 66.3(6) . . ? O29 S30 C27 76.9(6) . . ? O25 S30 C27 83.0(8) . . ? C32 S30 C27 148.9(11) . . ? C28 C32 S30 16.4(10) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C7 -126.6(6) . . . . ? C11 C1 C2 C7 116.4(6) . . . . ? C7 C1 C2 C7 -3.9(8) 2 . . . ? O1 C1 C2 C3 56.1(6) . . . . ? C11 C1 C2 C3 -60.9(7) . . . . ? C7 C1 C2 C3 178.8(5) 2 . . . ? C7 C2 C3 C4 -0.5(9) . . . . ? C1 C2 C3 C4 177.0(6) . . . . ? C2 C3 C4 C5 -0.9(9) . . . . ? C3 C4 C5 C6 1.9(9) . . . . ? C4 C5 C6 C7 -1.6(9) . . . . ? C3 C2 C7 C6 0.8(8) . . . . ? C1 C2 C7 C6 -176.5(5) . . . . ? C3 C2 C7 C1 -178.3(5) . . . 2 ? C1 C2 C7 C1 4.3(9) . . . 2 ? C5 C6 C7 C2 0.2(9) . . . . ? C5 C6 C7 C1 179.5(5) . . . 2 ? O1 C1 C11 C16 -175.3(5) . . . . ? C2 C1 C11 C16 -57.3(7) . . . . ? C7 C1 C11 C16 64.9(7) 2 . . . ? O1 C1 C11 C12 5.0(7) . . . . ? C2 C1 C11 C12 123.0(6) . . . . ? C7 C1 C11 C12 -114.8(6) 2 . . . ? C16 C11 C12 C13 1.2(8) . . . . ? C1 C11 C12 C13 -179.0(5) . . . . ? C11 C12 C13 C14 -1.5(8) . . . . ? C12 C13 C14 C15 0.8(8) . . . . ? C12 C13 C14 C17 179.4(5) . . . . ? C13 C14 C15 C16 0.2(9) . . . . ? C17 C14 C15 C16 -178.4(6) . . . . ? C12 C11 C16 C15 -0.2(9) . . . . ? C1 C11 C16 C15 -179.9(5) . . . . ? C14 C15 C16 C11 -0.6(9) . . . . ? C13 C14 C17 C19 5.6(9) . . . . ? C15 C14 C17 C19 -175.8(7) . . . . ? C13 C14 C17 C18 -115.5(7) . . . . ? C15 C14 C17 C18 63.1(7) . . . . ? C13 C14 C17 C20 127.1(7) . . . . ? C15 C14 C17 C20 -54.3(8) . . . . ? O29 O25 S26 S30 64(4) . . . . ? S30 O25 S26 O29 -64(4) . . . . ? O29 O25 S26 C28 56(5) . . . . ? S30 O25 S26 C28 -9(4) . . . . ? O29 O25 S26 C27 -61(7) . . . . ? S30 O25 S26 C27 -125(11) . . . . ? O25 S26 C27 S30 135(9) . . . . ? O29 S26 C27 S30 74.1(12) . . . . ? C28 S26 C27 S30 5(4) . . . . ? O25 S26 C27 C28 130(8) . . . . ? S30 S26 C27 C28 -5(4) . . . . ? O29 S26 C27 C28 69(3) . . . . ? O25 S26 C28 S30 59(22) . . . . ? O29 S26 C28 S30 121(19) . . . . ? C27 S26 C28 S30 -148(21) . . . . ? O25 S26 C28 O29 -62(6) . . . . ? S30 S26 C28 O29 -121(19) . . . . ? C27 S26 C28 O29 91.3(19) . . . . ? O25 S26 C28 C32 2(7) . . . . ? S30 S26 C28 C32 -57(17) . . . . ? O29 S26 C28 C32 64(3) . . . . ? C27 S26 C28 C32 155(4) . . . . ? O25 S26 C28 C27 -153(6) . . . . ? S30 S26 C28 C27 148(21) . . . . ? O29 S26 C28 C27 -91.3(19) . . . . ? S26 C27 C28 S30 11(8) . . . . ? S26 C27 C28 O29 -55.2(13) . . . . ? S30 C27 C28 O29 -66(8) . . . . ? S30 C27 C28 S26 -11(8) . . . . ? S26 C27 C28 C32 -44(5) . . . . ? S30 C27 C28 C32 -55(4) . . . . ? S30 S26 O29 O25 -128(3) . . . . ? C28 S26 O29 O25 -136(3) . . . . ? C27 S26 O29 O25 155(3) . . . . ? O25 S26 O29 C28 136(3) . . . . ? S30 S26 O29 C28 7.6(8) . . . . ? C27 S26 O29 C28 -68.9(6) . . . . ? O25 S26 O29 S30 128(3) . . . . ? C28 S26 O29 S30 -7.6(8) . . . . ? C27 S26 O29 S30 -76.5(7) . . . . ? S30 O25 O29 S26 40(2) . . . . ? S26 O25 O29 C28 -39(2) . . . . ? S30 O25 O29 C28 1.0(7) . . . . ? S26 O25 O29 S30 -40(2) . . . . ? S30 C28 O29 S26 -19(2) . . . . ? C32 C28 O29 S26 -110(2) . . . . ? C27 C28 O29 S26 63.5(12) . . . . ? S30 C28 O29 O25 -3(2) . . . . ? S26 C28 O29 O25 15.8(8) . . . . ? C32 C28 O29 O25 -94(2) . . . . ? C27 C28 O29 O25 79.3(15) . . . . ? S26 C28 O29 S30 19(2) . . . . ? C32 C28 O29 S30 -91(2) . . . . ? C27 C28 O29 S30 82(3) . . . . ? O29 C28 S30 S26 49(17) . . . . ? C32 C28 S30 S26 122(16) . . . . ? C27 C28 S30 S26 -28(18) . . . . ? S26 C28 S30 O29 -49(17) . . . . ? C32 C28 S30 O29 74.0(13) . . . . ? C27 C28 S30 O29 -76.5(8) . . . . ? O29 C28 S30 O25 8(8) . . . . ? S26 C28 S30 O25 -41(11) . . . . ? C32 C28 S30 O25 82(7) . . . . ? C27 C28 S30 O25 -69(8) . . . . ? O29 C28 S30 C32 -74.0(13) . . . . ? S26 C28 S30 C32 -122(16) . . . . ? C27 C28 S30 C32 -150.5(17) . . . . ? O29 C28 S30 C27 76.5(8) . . . . ? S26 C28 S30 C27 28(18) . . . . ? C32 C28 S30 C27 150.5(17) . . . . ? O25 S26 S30 C28 -126(19) . . . . ? O29 S26 S30 C28 -56(19) . . . . ? C27 S26 S30 C28 31(20) . . . . ? O25 S26 S30 O29 -69(5) . . . . ? C28 S26 S30 O29 56(19) . . . . ? C27 S26 S30 O29 87.2(9) . . . . ? O29 S26 S30 O25 69(5) . . . . ? C28 S26 S30 O25 126(19) . . . . ? C27 S26 S30 O25 157(6) . . . . ? O25 S26 S30 C32 -11(6) . . . . ? O29 S26 S30 C32 58.8(15) . . . . ? C28 S26 S30 C32 115(20) . . . . ? C27 S26 S30 C32 146.0(13) . . . . ? O25 S26 S30 C27 -157(6) . . . . ? O29 S26 S30 C27 -87.2(9) . . . . ? C28 S26 S30 C27 -31(20) . . . . ? S26 O29 S30 C28 156(3) . . . . ? O25 O29 S30 C28 176(2) . . . . ? O25 O29 S30 S26 20.1(9) . . . . ? C28 O29 S30 S26 -156(3) . . . . ? S26 O29 S30 O25 -20.1(9) . . . . ? C28 O29 S30 O25 -176(2) . . . . ? S26 O29 S30 C32 -125.8(17) . . . . ? O25 O29 S30 C32 -105.6(17) . . . . ? C28 O29 S30 C32 78(3) . . . . ? S26 O29 S30 C27 69.9(7) . . . . ? O25 O29 S30 C27 90.0(8) . . . . ? C28 O29 S30 C27 -86(2) . . . . ? S26 O25 S30 C28 91(10) . . . . ? O29 O25 S30 C28 -9(9) . . . . ? O29 O25 S30 S26 -100(6) . . . . ? S26 O25 S30 O29 100(6) . . . . ? S26 O25 S30 C32 170(6) . . . . ? O29 O25 S30 C32 69.8(11) . . . . ? S26 O25 S30 C27 21(5) . . . . ? O29 O25 S30 C27 -78.9(7) . . . . ? S26 C27 S30 C28 -166(11) . . . . ? C28 C27 S30 S26 166(11) . . . . ? S26 C27 S30 O29 -65.2(18) . . . . ? C28 C27 S30 O29 101(10) . . . . ? S26 C27 S30 O25 -7.1(18) . . . . ? C28 C27 S30 O25 159(10) . . . . ? S26 C27 S30 C32 -96(3) . . . . ? C28 C27 S30 C32 70(10) . . . . ? O29 C28 C32 S30 64(7) . . . . ? S26 C28 C32 S30 17(6) . . . . ? C27 C28 C32 S30 53(3) . . . . ? S26 S30 C32 C28 -154(10) . . . . ? O29 S30 C32 C28 -103(9) . . . . ? O25 S30 C32 C28 -158(10) . . . . ? C27 S30 C32 C28 -72(9) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O21 1.00(2) 1.77(4) 2.746(6) 164(11) . _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 25.37 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 1.808 _refine_diff_density_min -1.127 _refine_diff_density_rms 0.124 data_c:\struct~1\tbds3f1\tbds3f1 _database_code_CSD 168243 _audit_creation_method SHELXL-97 _chemical_name_systematic ; trans-9,10-dihydroxy-9,10-di-p-tert-butylphenyl-9,10-dihydroanthracene. 1(N,N-dimethylformamide). 3(dimethyl sulfoxide) clathrate ; _chemical_name_common none _chemical_melting_point 280.5 _chemical_formula_moiety 'C34 H36 O2. 1(C3 H7 N O). 3(C2 H6 O S)' _chemical_formula_sum 'C43 H61 N O6 S3' _chemical_formula_weight 784.11 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' 'N' 'N' 0.0061 0.0033 '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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.0460(2) _cell_length_b 9.1291(2) _cell_length_c 14.4090(10) _cell_angle_alpha 72.5590(10) _cell_angle_beta 80.1320(10) _cell_angle_gamma 71.486(2) _cell_volume 1072.64(8) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3710 _cell_measurement_theta_min 2.38 _cell_measurement_theta_max 25.02 _exptl_crystal_description 'clear elongated plates' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.214 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 422 _exptl_absorpt_coefficient_mu 0.218 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9005 _exptl_absorpt_correction_T_max 0.9474 _exptl_special_details ; Unstable without mother liquor under atmospheric conditions. Crystal coated with Paratone oil and data collected at 173K. ; _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 'Nonius Kappa CCD ' _diffrn_measurement_method 'Combination of phi and omega' _diffrn_reflns_number 5828 _diffrn_reflns_av_R_equivalents 0.0163 _diffrn_reflns_av_sigmaI/netI 0.0328 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 25.02 _reflns_number_total 3710 _reflns_number_gt 3076 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius, 2000)' _computing_cell_refinement 'Collect (Nonius, 2000)' _computing_data_reduction 'Collect (Nonius, 2000)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WebLab ViewerPro (1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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 mixed _refine_ls_extinction_method none _refine_ls_number_reflns 3710 _refine_ls_number_parameters 251 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.1082 _refine_ls_R_factor_gt 0.0931 _refine_ls_wR_factor_ref 0.3120 _refine_ls_wR_factor_gt 0.2981 _refine_ls_goodness_of_fit_ref 2.500 _refine_ls_restrained_S_all 2.538 _refine_ls_shift/su_max 1.011 _refine_ls_shift/su_mean 0.084 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 S1 S -0.32501(11) -0.04826(14) -0.19400(7) 0.0410(5) Uani 1 1 d . . . O1 O -0.2507(3) 0.2214(3) -0.08224(16) 0.0252(6) Uani 1 1 d . . . H1 H -0.2284 0.1694 -0.1244 0.030 Uiso 1 1 calc R . . C1 C -0.1547(3) 0.1359(4) -0.0031(2) 0.0199(8) Uani 1 1 d . . . O2 O -0.2189(3) 0.0585(3) -0.2211(2) 0.0409(8) Uani 1 1 d . . . C2 C 0.0078(4) 0.1640(4) -0.0319(2) 0.0208(8) Uani 1 1 d . . . C3 C 0.0131(4) 0.3238(4) -0.0614(3) 0.0279(9) Uani 1 1 d . . . H3 H -0.0815 0.4083 -0.0655 0.034 Uiso 1 1 calc R . . C4 C 0.1553(4) 0.3589(5) -0.0843(3) 0.0331(9) Uani 1 1 d . . . H4 H 0.1580 0.4671 -0.1046 0.040 Uiso 1 1 calc R . . C5 C 0.2925(4) 0.2367(5) -0.0778(3) 0.0298(9) Uani 1 1 d . . . H5 H 0.3899 0.2609 -0.0931 0.036 Uiso 1 1 calc R . . C6 C 0.2897(4) 0.0796(5) -0.0494(3) 0.0268(8) Uani 1 1 d . . . H6 H 0.3853 -0.0037 -0.0453 0.032 Uiso 1 1 calc R . . C7 C 0.1467(4) 0.0409(4) -0.0262(2) 0.0191(8) Uani 1 1 d . . . C11 C -0.2301(3) 0.2060(4) 0.0830(2) 0.0193(8) Uani 1 1 d . . . C12 C -0.1553(4) 0.1554(4) 0.1678(3) 0.0267(8) Uani 1 1 d . . . H12 H -0.0568 0.0764 0.1718 0.032 Uiso 1 1 calc R . . C13 C -0.2209(4) 0.2172(4) 0.2474(3) 0.0278(9) Uani 1 1 d . . . H13 H -0.1667 0.1792 0.3047 0.033 Uiso 1 1 calc R . . C14 C -0.3657(4) 0.3347(4) 0.2447(2) 0.0265(8) Uani 1 1 d . . . C15 C -0.4399(4) 0.3862(4) 0.1591(3) 0.0255(8) Uani 1 1 d . . . H15 H -0.5376 0.4664 0.1546 0.031 Uiso 1 1 calc R . . C16 C -0.3743(4) 0.3229(4) 0.0798(3) 0.0232(8) Uani 1 1 d . . . H16 H -0.4286 0.3599 0.0225 0.028 Uiso 1 1 calc R . . C17 C -0.4299(5) 0.4019(5) 0.3341(3) 0.0364(10) Uani 1 1 d . . . C18 C -0.4396(6) 0.2653(6) 0.4254(3) 0.0566(14) Uani 1 1 d . . . H18A H -0.3368 0.1859 0.4330 0.085 Uiso 1 1 calc R . . H18B H -0.5164 0.2145 0.4189 0.085 Uiso 1 1 calc R . . H18C H -0.4717 0.3080 0.4829 0.085 Uiso 1 1 calc R . . C19 C -0.5932(6) 0.5186(7) 0.3219(4) 0.0666(16) Uani 1 1 d . . . H19A H -0.6307 0.5579 0.3804 0.100 Uiso 1 1 calc R . . H19B H -0.6647 0.4639 0.3126 0.100 Uiso 1 1 calc R . . H19C H -0.5894 0.6091 0.2648 0.100 Uiso 1 1 calc R . . C20 C -0.3204(6) 0.4909(6) 0.3468(4) 0.0540(13) Uani 1 1 d . . . H20A H -0.2139 0.4187 0.3521 0.081 Uiso 1 1 calc R . . H20B H -0.3558 0.5278 0.4063 0.081 Uiso 1 1 calc R . . H20C H -0.3213 0.5832 0.2903 0.081 Uiso 1 1 calc R . . C21 C -0.4375(7) 0.0017(7) -0.2938(4) 0.0675(16) Uani 1 1 d . . . H21A H -0.5026 0.1130 -0.3042 0.101 Uiso 1 1 calc R . . H21B H -0.5047 -0.0693 -0.2799 0.101 Uiso 1 1 calc R . . H21C H -0.3676 -0.0109 -0.3527 0.101 Uiso 1 1 calc R . . C22 C -0.2045(6) -0.2401(6) -0.1994(6) 0.0716(17) Uani 1 1 d . . . H22A H -0.1510 -0.2347 -0.2650 0.107 Uiso 1 1 calc R . . H22B H -0.2687 -0.3141 -0.1848 0.107 Uiso 1 1 calc R . . H22C H -0.1267 -0.2781 -0.1515 0.107 Uiso 1 1 calc R . . O25 O 0.0505(14) 0.2738(16) 0.6757(8) 0.1166(18) Uiso 0.50 1 d PD . . C26 C 0.1323(18) 0.214(2) 0.6106(10) 0.1166(18) Uiso 0.50 1 d PD . . N27 N 0.0906(17) 0.204(2) 0.5258(9) 0.1166(18) Uiso 0.50 1 d PD . . C28 C -0.0593(17) 0.196(3) 0.5543(13) 0.1166(18) Uiso 0.50 1 d PD . . C29 C 0.118(2) 0.209(3) 0.4226(9) 0.1166(18) Uiso 0.50 1 d PD . . O30 O 0.135(2) 0.258(2) 0.5793(12) 0.1166(18) Uiso 0.33 1 d PD . . S31 S 0.1013(7) 0.1423(7) 0.5435(5) 0.117(3) Uani 0.33 1 d PD . . C32 C 0.139(3) 0.263(3) 0.4412(9) 0.1166(18) Uiso 0.33 1 d PD . . C33 C -0.0695(14) 0.274(3) 0.5559(18) 0.1166(18) Uiso 0.33 1 d PD . . O34 O 0.143(2) 0.307(4) 0.504(2) 0.1166(18) Uiso 0.17 1 d PD . . S35 S -0.0190(17) 0.3369(18) 0.5431(11) 0.1166(18) Uiso 0.17 1 d PD . . C36 C -0.061(5) 0.142(4) 0.571(3) 0.1166(18) Uiso 0.17 1 d PD . . C37 C -0.031(5) 0.357(6) 0.6605(19) 0.1166(18) Uiso 0.17 1 d PD . . 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 S1 0.0349(7) 0.0486(8) 0.0390(7) -0.0146(5) -0.0015(4) -0.0092(5) O1 0.0302(13) 0.0204(13) 0.0208(13) -0.0062(10) -0.0059(10) 0.0013(10) C1 0.0195(16) 0.0171(18) 0.0189(17) -0.0043(14) -0.0008(12) -0.0003(13) O2 0.0434(16) 0.0371(17) 0.0470(18) -0.0197(14) -0.0115(13) -0.0058(13) C2 0.0284(18) 0.0168(17) 0.0169(17) -0.0070(13) 0.0023(13) -0.0057(14) C3 0.0324(19) 0.0200(19) 0.027(2) -0.0054(15) 0.0047(14) -0.0063(15) C4 0.042(2) 0.023(2) 0.035(2) -0.0102(17) 0.0078(16) -0.0145(17) C5 0.0303(19) 0.031(2) 0.032(2) -0.0096(17) 0.0054(15) -0.0169(16) C6 0.0237(17) 0.030(2) 0.0280(19) -0.0122(16) 0.0032(13) -0.0083(15) C7 0.0228(16) 0.0174(18) 0.0179(17) -0.0080(14) 0.0001(12) -0.0045(13) C11 0.0193(16) 0.0160(17) 0.0223(18) -0.0073(14) 0.0021(12) -0.0044(13) C12 0.0230(17) 0.027(2) 0.0261(19) -0.0087(16) 0.0000(14) -0.0009(14) C13 0.0318(19) 0.030(2) 0.0215(19) -0.0091(16) -0.0018(14) -0.0072(16) C14 0.038(2) 0.0210(19) 0.0224(19) -0.0101(15) 0.0072(14) -0.0110(15) C15 0.0225(17) 0.0190(19) 0.032(2) -0.0119(15) 0.0045(14) -0.0008(14) C16 0.0224(17) 0.0164(18) 0.0272(19) -0.0063(14) -0.0010(13) -0.0009(13) C17 0.047(2) 0.035(2) 0.026(2) -0.0200(18) 0.0104(16) -0.0070(18) C18 0.080(3) 0.050(3) 0.033(3) -0.018(2) 0.023(2) -0.018(3) C19 0.067(3) 0.067(4) 0.054(3) -0.040(3) 0.007(2) 0.013(3) C20 0.079(3) 0.054(3) 0.043(3) -0.030(2) 0.005(2) -0.027(3) C21 0.085(4) 0.059(4) 0.073(4) -0.011(3) -0.041(3) -0.028(3) C22 0.052(3) 0.036(3) 0.131(5) -0.025(3) -0.012(3) -0.014(2) S31 0.064(3) 0.072(4) 0.135(6) 0.028(4) 0.016(3) 0.028(3) _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 S1 O2 1.504(3) . ? S1 C22 1.761(5) . ? S1 C21 1.768(5) . ? O1 C1 1.428(4) . ? C1 C7 1.522(5) 2 ? C1 C11 1.523(5) . ? C1 C2 1.538(4) . ? C2 C7 1.389(5) . ? C2 C3 1.406(5) . ? C3 C4 1.385(5) . ? C4 C5 1.375(5) . ? C5 C6 1.376(5) . ? C6 C7 1.408(5) . ? C7 C1 1.522(5) 2 ? C11 C12 1.383(5) . ? C11 C16 1.397(4) . ? C12 C13 1.387(5) . ? C13 C14 1.403(5) . ? C14 C15 1.389(5) . ? C14 C17 1.537(5) . ? C15 C16 1.392(5) . ? C17 C19 1.526(6) . ? C17 C18 1.530(6) . ? C17 C20 1.529(6) . ? O25 C37 0.88(5) . ? O25 C26 1.240(9) . ? O25 O30 1.49(2) . ? O25 S35 1.973(18) . ? C26 O30 0.51(3) . ? C26 N27 1.374(8) . ? C26 S31 1.426(18) . ? C26 O34 1.52(3) . ? C26 S35 1.70(2) . ? C26 C37 1.84(4) . ? C26 C33 1.96(3) . ? N27 S31 0.53(2) . ? N27 O34 1.13(3) . ? N27 O30 1.206(18) . ? N27 C32 1.240(18) . ? N27 S35 1.36(2) . ? N27 C28 1.366(9) . ? N27 C33 1.43(2) . ? N27 C29 1.454(8) . ? N27 C36 1.61(3) . ? C28 C36 0.48(3) . ? C28 C33 0.70(3) . ? C28 S31 1.375(17) . ? C28 S35 1.40(2) . ? C29 C32 0.71(3) . ? C29 S31 1.661(16) . ? C29 O34 1.76(3) . ? O30 O34 1.04(3) . ? O30 S31 1.436(9) . ? O30 S35 1.45(2) . ? O30 C33 1.885(10) . ? S31 C36 1.46(4) . ? S31 O34 1.59(3) . ? S31 C32 1.610(10) . ? S31 C33 1.649(10) . ? S31 S35 1.763(16) . ? C32 O34 1.11(3) . ? C32 S35 1.98(3) . ? C33 S35 0.80(2) . ? C33 C36 1.14(3) . ? C33 C37 2.00(3) . ? O34 S35 1.452(10) . ? S35 C37 1.738(10) . ? S35 C36 1.848(10) . ? 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 O2 S1 C22 106.0(2) . . ? O2 S1 C21 107.3(2) . . ? C22 S1 C21 100.8(3) . . ? O1 C1 C7 110.7(3) . 2 ? O1 C1 C11 107.3(3) . . ? C7 C1 C11 108.8(2) 2 . ? O1 C1 C2 109.2(3) . . ? C7 C1 C2 112.5(3) 2 . ? C11 C1 C2 108.2(3) . . ? C7 C2 C3 119.5(3) . . ? C7 C2 C1 123.5(3) . . ? C3 C2 C1 117.0(3) . . ? C4 C3 C2 120.5(3) . . ? C5 C4 C3 119.9(3) . . ? C6 C5 C4 120.5(3) . . ? C5 C6 C7 120.7(3) . . ? C2 C7 C6 119.0(3) . . ? C2 C7 C1 123.9(3) . 2 ? C6 C7 C1 117.1(3) . 2 ? C12 C11 C16 117.5(3) . . ? C12 C11 C1 120.2(3) . . ? C16 C11 C1 122.2(3) . . ? C11 C12 C13 121.5(3) . . ? C12 C13 C14 121.3(3) . . ? C15 C14 C13 117.0(3) . . ? C15 C14 C17 124.1(3) . . ? C13 C14 C17 118.8(3) . . ? C14 C15 C16 121.5(3) . . ? C15 C16 C11 121.1(3) . . ? C19 C17 C18 108.0(4) . . ? C19 C17 C20 108.4(4) . . ? C18 C17 C20 110.0(4) . . ? C19 C17 C14 111.8(3) . . ? C18 C17 C14 110.0(3) . . ? C20 C17 C14 108.6(3) . . ? C37 O25 C26 119.6(18) . . ? C37 O25 O30 103.7(18) . . ? C26 O25 O30 18.9(13) . . ? C37 O25 S35 61.7(12) . . ? C26 O25 S35 58.9(9) . . ? O30 O25 S35 47.0(8) . . ? O30 C26 O25 109(3) . . ? O30 C26 N27 60(2) . . ? O25 C26 N27 129.8(12) . . ? O30 C26 S31 81(2) . . ? O25 C26 S31 133.4(14) . . ? N27 C26 S31 21.7(9) . . ? O30 C26 O34 17(2) . . ? O25 C26 O34 123.3(19) . . ? N27 C26 O34 45.5(12) . . ? S31 C26 O34 65.0(12) . . ? O30 C26 S35 53(3) . . ? O25 C26 S35 82.6(11) . . ? N27 C26 S35 51.0(9) . . ? S31 C26 S35 67.9(8) . . ? O34 C26 S35 53.1(8) . . ? O30 C26 C37 89(3) . . ? O25 C26 C37 24.5(12) . . ? N27 C26 C37 108.2(14) . . ? S31 C26 C37 118.7(14) . . ? O34 C26 C37 100.6(17) . . ? S35 C26 C37 58.6(11) . . ? O30 C26 C33 74(3) . . ? O25 C26 C33 82.9(10) . . ? N27 C26 C33 46.9(9) . . ? S31 C26 C33 55.6(8) . . ? O34 C26 C33 69.8(12) . . ? S35 C26 C33 24.0(8) . . ? C37 C26 C33 63.4(12) . . ? S31 N27 O34 144(3) . . ? S31 N27 O30 105(2) . . ? O34 N27 O30 53.0(17) . . ? S31 N27 C32 126(2) . . ? O34 N27 C32 55.5(17) . . ? O30 N27 C32 107.4(17) . . ? S31 N27 S35 133(2) . . ? O34 N27 S35 70.7(13) . . ? O30 N27 S35 68.6(14) . . ? C32 N27 S35 99.1(18) . . ? S31 N27 C28 80(2) . . ? O34 N27 C28 132(2) . . ? O30 N27 C28 110.9(15) . . ? C32 N27 C28 124.8(18) . . ? S35 N27 C28 61.9(12) . . ? S31 N27 C26 85(2) . . ? O34 N27 C26 74.1(19) . . ? O30 N27 C26 21.5(13) . . ? C32 N27 C26 126.9(16) . . ? S35 N27 C26 77.1(11) . . ? C28 N27 C26 100.4(7) . . ? S31 N27 C33 105(2) . . ? O34 N27 C33 103.9(18) . . ? O30 N27 C33 90.7(12) . . ? C32 N27 C33 117.0(17) . . ? S35 N27 C33 33.2(10) . . ? C28 N27 C33 28.7(13) . . ? C26 N27 C33 88.6(14) . . ? S31 N27 C29 104(2) . . ? O34 N27 C29 84.7(19) . . ? O30 N27 C29 135.8(17) . . ? C32 N27 C29 29.1(12) . . ? S35 N27 C29 112.5(16) . . ? C28 N27 C29 106.8(8) . . ? C26 N27 C29 152.5(10) . . ? C33 N27 C29 113.8(17) . . ? S31 N27 C36 64(2) . . ? O34 N27 C36 147.1(19) . . ? O30 N27 C36 114(2) . . ? C32 N27 C36 133(2) . . ? S35 N27 C36 76.4(14) . . ? C28 N27 C36 16.1(19) . . ? C26 N27 C36 98(2) . . ? C33 N27 C36 43.4(15) . . ? C29 N27 C36 109(2) . . ? C36 C28 C33 149(8) . . ? C36 C28 S31 90(6) . . ? C33 C28 S31 100(2) . . ? C36 C28 N27 112(6) . . ? C33 C28 N27 81(2) . . ? S31 C28 N27 22.3(9) . . ? C36 C28 S35 154(7) . . ? C33 C28 S35 22.3(16) . . ? S31 C28 S35 78.8(10) . . ? N27 C28 S35 58.8(11) . . ? C32 C29 N27 58.4(15) . . ? C32 C29 S31 73.5(14) . . ? N27 C29 S31 18.1(8) . . ? C32 C29 O34 18.7(13) . . ? N27 C29 O34 39.8(11) . . ? S31 C29 O34 55.2(11) . . ? C26 O30 O34 155(4) . . ? C26 O30 N27 98(3) . . ? O34 O30 N27 59.6(17) . . ? C26 O30 S31 79(3) . . ? O34 O30 S31 77.8(18) . . ? N27 O30 S31 20.9(10) . . ? C26 O30 S35 111(3) . . ? O34 O30 S35 69.0(13) . . ? N27 O30 S35 60.7(12) . . ? S31 O30 S35 75.3(8) . . ? C26 O30 O25 52(3) . . ? O34 O30 O25 148(2) . . ? N27 O30 O25 122.7(15) . . ? S31 O30 O25 113.8(12) . . ? S35 O30 O25 84.4(11) . . ? C26 O30 C33 91(3) . . ? O34 O30 C33 82.1(14) . . ? N27 O30 C33 49.5(10) . . ? S31 O30 C33 57.7(5) . . ? S35 O30 C33 23.5(9) . . ? O25 O30 C33 80.0(12) . . ? N27 S31 C28 78.0(19) . . ? N27 S31 C36 97(2) . . ? C28 S31 C36 19.4(16) . . ? N27 S31 O30 54.3(17) . . ? C28 S31 O30 98.0(12) . . ? C36 S31 O30 109.9(15) . . ? N27 S31 C26 73.7(19) . . ? C28 S31 C26 97.5(10) . . ? C36 S31 C26 103.3(19) . . ? O30 S31 C26 20.5(11) . . ? N27 S31 C29 58.3(17) . . ? C28 S31 C29 96.1(10) . . ? C36 S31 C29 106(2) . . ? O30 S31 C29 105.4(10) . . ? C26 S31 C29 125.6(11) . . ? N27 S31 O34 25(2) . . ? C28 S31 O34 100.6(12) . . ? C36 S31 O34 119.7(13) . . ? O30 S31 O34 40.0(11) . . ? C26 S31 O34 60.4(14) . . ? C29 S31 O34 65.4(13) . . ? N27 S31 C32 38.6(18) . . ? C28 S31 C32 101.2(14) . . ? C36 S31 C32 117.4(19) . . ? O30 S31 C32 80.5(6) . . ? C26 S31 C32 100.7(12) . . ? C29 S31 C32 24.9(10) . . ? O34 S31 C32 40.6(11) . . ? N27 S31 C33 57(2) . . ? C28 S31 C33 24.6(11) . . ? C36 S31 C33 42.4(12) . . ? O30 S31 C33 75.0(6) . . ? C26 S31 C33 78.9(12) . . ? C29 S31 C33 93.9(13) . . ? O34 S31 C33 77.5(11) . . ? C32 S31 C33 88.9(7) . . ? N27 S31 S35 34.4(17) . . ? C28 S31 S35 51.3(9) . . ? C36 S31 S35 69.3(10) . . ? O30 S31 S35 52.8(8) . . ? C26 S31 S35 63.6(9) . . ? C29 S31 S35 86.2(9) . . ? O34 S31 S35 51.0(7) . . ? C32 S31 S35 71.7(10) . . ? C33 S31 S35 26.9(8) . . ? C29 C32 O34 150(2) . . ? C29 C32 N27 92.4(19) . . ? O34 C32 N27 57.1(14) . . ? C29 C32 S31 81.6(18) . . ? O34 C32 S31 68.6(16) . . ? N27 C32 S31 15.4(9) . . ? C29 C32 S35 112(3) . . ? O34 C32 S35 46.1(12) . . ? N27 C32 S35 42.7(11) . . ? S31 C32 S35 57.7(6) . . ? C28 C33 S35 138(2) . . ? C28 C33 C36 13(3) . . ? S35 C33 C36 144(3) . . ? C28 C33 N27 70.2(15) . . ? S35 C33 N27 68.3(15) . . ? C36 C33 N27 77(2) . . ? C28 C33 S31 55.1(15) . . ? S35 C33 S31 84.5(14) . . ? C36 C33 S31 60(2) . . ? N27 C33 S31 18.1(8) . . ? C28 C33 O30 100.1(19) . . ? S35 C33 O30 46.3(15) . . ? C36 C33 O30 100(2) . . ? N27 C33 O30 39.8(7) . . ? S31 C33 O30 47.4(4) . . ? C28 C33 C37 131(4) . . ? S35 C33 C37 60(2) . . ? C36 C33 C37 120(2) . . ? N27 C33 C37 97.9(17) . . ? S31 C33 C37 100.5(18) . . ? O30 C33 C37 58.3(14) . . ? C28 C33 C26 92(2) . . ? S35 C33 C26 59.7(16) . . ? C36 C33 C26 90(2) . . ? N27 C33 C26 44.4(7) . . ? S31 C33 C26 45.5(7) . . ? O30 C33 C26 15.0(8) . . ? C37 C33 C26 55.3(15) . . ? O30 O34 N27 67.4(19) . . ? O30 O34 C32 133(3) . . ? N27 O34 C32 67.4(18) . . ? O30 O34 S35 68.9(14) . . ? N27 O34 S35 62.1(12) . . ? C32 O34 S35 100(2) . . ? O30 O34 C26 8.0(13) . . ? N27 O34 C26 60.4(15) . . ? C32 O34 C26 125(3) . . ? S35 O34 C26 69.9(11) . . ? O30 O34 S31 62.2(16) . . ? N27 O34 S31 11.4(10) . . ? C32 O34 S31 70.9(17) . . ? S35 O34 S31 70.8(10) . . ? C26 O34 S31 54.6(12) . . ? O30 O34 C29 122(3) . . ? N27 O34 C29 55.6(14) . . ? C32 O34 C29 11.8(11) . . ? S35 O34 C29 93.2(15) . . ? C26 O34 C29 114(2) . . ? S31 O34 C29 59.4(13) . . ? C33 S35 N27 78.5(15) . . ? C33 S35 C28 19.3(12) . . ? N27 S35 C28 59.3(9) . . ? C33 S35 O34 125.4(19) . . ? N27 S35 O34 47.2(13) . . ? C28 S35 O34 106.2(16) . . ? C33 S35 O30 110.2(19) . . ? N27 S35 O30 50.7(10) . . ? C28 S35 O30 96.0(14) . . ? O34 S35 O30 42.1(12) . . ? C33 S35 C26 96(2) . . ? N27 S35 C26 51.8(7) . . ? C28 S35 C26 84.8(11) . . ? O34 S35 C26 57.0(14) . . ? O30 S35 C26 16.2(10) . . ? C33 S35 C37 97(2) . . ? N27 S35 C37 114.8(18) . . ? C28 S35 C37 105.7(18) . . ? O34 S35 C37 108.5(9) . . ? O30 S35 C37 72.4(15) . . ? C26 S35 C37 64.6(16) . . ? C33 S35 S31 68.6(13) . . ? N27 S35 S31 12.7(7) . . ? C28 S35 S31 49.9(9) . . ? O34 S35 S31 58.2(12) . . ? O30 S35 S31 52.0(7) . . ? C26 S35 S31 48.5(7) . . ? C37 S35 S31 107.1(17) . . ? C33 S35 C36 21.3(18) . . ? N27 S35 C36 58.0(14) . . ? C28 S35 C36 7(2) . . ? O34 S35 C36 105.1(9) . . ? O30 S35 C36 90.9(16) . . ? C26 S35 C36 78.9(17) . . ? C37 S35 C36 100.1(7) . . ? S31 S35 C36 47.5(13) . . ? C33 S35 C32 101.7(19) . . ? N27 S35 C32 38.2(9) . . ? C28 S35 C32 84.3(11) . . ? O34 S35 C32 33.4(13) . . ? O30 S35 C32 68.2(9) . . ? C26 S35 C32 78.5(10) . . ? C37 S35 C32 140.1(16) . . ? S31 S35 C32 50.5(6) . . ? C36 S35 C32 86.3(14) . . ? C33 S35 O25 95(2) . . ? N27 S35 O25 88.5(9) . . ? C28 S35 O25 94.9(11) . . ? O34 S35 O25 89.2(14) . . ? O30 S35 O25 48.6(8) . . ? C26 S35 O25 38.5(5) . . ? C37 S35 O25 26.4(16) . . ? S31 S35 O25 81.7(7) . . ? C36 S35 O25 88.4(16) . . ? C32 S35 O25 116.4(9) . . ? C28 C36 C33 19(4) . . ? C28 C36 S31 71(5) . . ? C33 C36 S31 77.9(14) . . ? C28 C36 N27 52(5) . . ? C33 C36 N27 60.0(13) . . ? S31 C36 N27 19.0(8) . . ? C28 C36 S35 20(5) . . ? C33 C36 S35 14.8(11) . . ? S31 C36 S35 63.2(8) . . ? N27 C36 S35 45.6(8) . . ? O25 C37 S35 92.0(19) . . ? O25 C37 C26 35.9(13) . . ? S35 C37 C26 56.8(9) . . ? O25 C37 C33 90(2) . . ? S35 C37 C33 23.4(8) . . ? C26 C37 C33 61.3(10) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C7 -126.7(3) . . . . ? C7 C1 C2 C7 -3.5(5) 2 . . . ? C11 C1 C2 C7 116.8(3) . . . . ? O1 C1 C2 C3 56.0(4) . . . . ? C7 C1 C2 C3 179.2(3) 2 . . . ? C11 C1 C2 C3 -60.5(4) . . . . ? C7 C2 C3 C4 -0.2(5) . . . . ? C1 C2 C3 C4 177.2(3) . . . . ? C2 C3 C4 C5 -0.3(6) . . . . ? C3 C4 C5 C6 0.5(6) . . . . ? C4 C5 C6 C7 -0.1(6) . . . . ? C3 C2 C7 C6 0.7(5) . . . . ? C1 C2 C7 C6 -176.6(3) . . . . ? C3 C2 C7 C1 -178.9(3) . . . 2 ? C1 C2 C7 C1 3.8(5) . . . 2 ? C5 C6 C7 C2 -0.5(5) . . . . ? C5 C6 C7 C1 179.1(3) . . . 2 ? O1 C1 C11 C12 -174.6(3) . . . . ? C7 C1 C11 C12 65.6(4) 2 . . . ? C2 C1 C11 C12 -56.9(4) . . . . ? O1 C1 C11 C16 4.9(4) . . . . ? C7 C1 C11 C16 -114.8(3) 2 . . . ? C2 C1 C11 C16 122.6(3) . . . . ? C16 C11 C12 C13 0.3(5) . . . . ? C1 C11 C12 C13 179.9(3) . . . . ? C11 C12 C13 C14 -0.4(6) . . . . ? C12 C13 C14 C15 -0.1(5) . . . . ? C12 C13 C14 C17 -178.3(3) . . . . ? C13 C14 C15 C16 0.7(5) . . . . ? C17 C14 C15 C16 178.7(3) . . . . ? C14 C15 C16 C11 -0.7(5) . . . . ? C12 C11 C16 C15 0.2(5) . . . . ? C1 C11 C16 C15 -179.3(3) . . . . ? C15 C14 C17 C19 6.3(6) . . . . ? C13 C14 C17 C19 -175.7(4) . . . . ? C15 C14 C17 C18 126.3(4) . . . . ? C13 C14 C17 C18 -55.7(5) . . . . ? C15 C14 C17 C20 -113.3(4) . . . . ? C13 C14 C17 C20 64.7(5) . . . . ? C37 O25 C26 O30 35(5) . . . . ? S35 O25 C26 O30 46(3) . . . . ? C37 O25 C26 N27 -32(4) . . . . ? O30 O25 C26 N27 -67(3) . . . . ? S35 O25 C26 N27 -21.0(18) . . . . ? C37 O25 C26 S31 -61(4) . . . . ? O30 O25 C26 S31 -96(3) . . . . ? S35 O25 C26 S31 -49.8(18) . . . . ? C37 O25 C26 O34 25(4) . . . . ? O30 O25 C26 O34 -10(2) . . . . ? S35 O25 C26 O34 36.0(14) . . . . ? C37 O25 C26 S35 -11(3) . . . . ? O30 O25 C26 S35 -46(3) . . . . ? O30 O25 C26 C37 -35(5) . . . . ? S35 O25 C26 C37 11(3) . . . . ? C37 O25 C26 C33 -35(4) . . . . ? O30 O25 C26 C33 -70(3) . . . . ? S35 O25 C26 C33 -24.2(8) . . . . ? O30 C26 N27 S31 160(5) . . . . ? O25 C26 N27 S31 -109(3) . . . . ? O34 C26 N27 S31 150(3) . . . . ? S35 C26 N27 S31 -136(2) . . . . ? C37 C26 N27 S31 -123(3) . . . . ? C33 C26 N27 S31 -105(2) . . . . ? O30 C26 N27 O34 9(3) . . . . ? O25 C26 N27 O34 101(3) . . . . ? S31 C26 N27 O34 -150(3) . . . . ? S35 C26 N27 O34 73.3(14) . . . . ? C37 C26 N27 O34 87(2) . . . . ? C33 C26 N27 O34 104.8(19) . . . . ? O25 C26 N27 O30 91(4) . . . . ? S31 C26 N27 O30 -160(5) . . . . ? O34 C26 N27 O30 -9(3) . . . . ? S35 C26 N27 O30 64(3) . . . . ? C37 C26 N27 O30 78(4) . . . . ? C33 C26 N27 O30 95(4) . . . . ? O30 C26 N27 C32 28(4) . . . . ? O25 C26 N27 C32 119(3) . . . . ? S31 C26 N27 C32 -132(3) . . . . ? O34 C26 N27 C32 19(2) . . . . ? S35 C26 N27 C32 92(2) . . . . ? C37 C26 N27 C32 106(3) . . . . ? C33 C26 N27 C32 123(3) . . . . ? O30 C26 N27 S35 -64(3) . . . . ? O25 C26 N27 S35 27(2) . . . . ? S31 C26 N27 S35 136(2) . . . . ? O34 C26 N27 S35 -73.3(14) . . . . ? C37 C26 N27 S35 13.7(16) . . . . ? C33 C26 N27 S35 31.5(11) . . . . ? O30 C26 N27 C28 -122(4) . . . . ? O25 C26 N27 C28 -31(3) . . . . ? S31 C26 N27 C28 79(2) . . . . ? O34 C26 N27 C28 -131(2) . . . . ? S35 C26 N27 C28 -57.8(14) . . . . ? C37 C26 N27 C28 -44(2) . . . . ? C33 C26 N27 C28 -26.3(14) . . . . ? O30 C26 N27 C33 -95(4) . . . . ? O25 C26 N27 C33 -4(3) . . . . ? S31 C26 N27 C33 105(2) . . . . ? O34 C26 N27 C33 -104.8(19) . . . . ? S35 C26 N27 C33 -31.5(11) . . . . ? C37 C26 N27 C33 -18(2) . . . . ? O30 C26 N27 C29 50(5) . . . . ? O25 C26 N27 C29 142(3) . . . . ? S31 C26 N27 C29 -109(5) . . . . ? O34 C26 N27 C29 41(4) . . . . ? S35 C26 N27 C29 114(4) . . . . ? C37 C26 N27 C29 128(4) . . . . ? C33 C26 N27 C29 146(5) . . . . ? O30 C26 N27 C36 -138(4) . . . . ? O25 C26 N27 C36 -47(3) . . . . ? S31 C26 N27 C36 62(2) . . . . ? O34 C26 N27 C36 -147(2) . . . . ? S35 C26 N27 C36 -74.0(16) . . . . ? C37 C26 N27 C36 -60(2) . . . . ? C33 C26 N27 C36 -42.5(16) . . . . ? S31 N27 C28 C36 -1(7) . . . . ? O34 N27 C28 C36 -161(7) . . . . ? O30 N27 C28 C36 -103(7) . . . . ? C32 N27 C28 C36 126(7) . . . . ? S35 N27 C28 C36 -152(7) . . . . ? C26 N27 C28 C36 -83(7) . . . . ? C33 N27 C28 C36 -150(9) . . . . ? C29 N27 C28 C36 101(7) . . . . ? S31 N27 C28 C33 150(4) . . . . ? O34 N27 C28 C33 -11(4) . . . . ? O30 N27 C28 C33 48(3) . . . . ? C32 N27 C28 C33 -83(3) . . . . ? S35 N27 C28 C33 -2(3) . . . . ? C26 N27 C28 C33 67(3) . . . . ? C29 N27 C28 C33 -109(3) . . . . ? C36 N27 C28 C33 150(9) . . . . ? O34 N27 C28 S31 -160(3) . . . . ? O30 N27 C28 S31 -102(2) . . . . ? C32 N27 C28 S31 127(3) . . . . ? S35 N27 C28 S31 -152(2) . . . . ? C26 N27 C28 S31 -82(2) . . . . ? C33 N27 C28 S31 -150(4) . . . . ? C29 N27 C28 S31 101(2) . . . . ? C36 N27 C28 S31 1(7) . . . . ? S31 N27 C28 S35 152(2) . . . . ? O34 N27 C28 S35 -9(2) . . . . ? O30 N27 C28 S35 49.7(18) . . . . ? C32 N27 C28 S35 -81(2) . . . . ? C26 N27 C28 S35 69.2(14) . . . . ? C33 N27 C28 S35 2(3) . . . . ? C29 N27 C28 S35 -107.0(18) . . . . ? C36 N27 C28 S35 152(7) . . . . ? S31 N27 C29 C32 -144(4) . . . . ? O34 N27 C29 C32 0(3) . . . . ? O30 N27 C29 C32 -15(4) . . . . ? S35 N27 C29 C32 67(3) . . . . ? C28 N27 C29 C32 133(4) . . . . ? C26 N27 C29 C32 -39(6) . . . . ? C33 N27 C29 C32 103(3) . . . . ? C36 N27 C29 C32 150(4) . . . . ? O34 N27 C29 S31 144(3) . . . . ? O30 N27 C29 S31 129(4) . . . . ? C32 N27 C29 S31 144(4) . . . . ? S35 N27 C29 S31 -149(3) . . . . ? C28 N27 C29 S31 -83(2) . . . . ? C26 N27 C29 S31 105(5) . . . . ? C33 N27 C29 S31 -113(3) . . . . ? C36 N27 C29 S31 -66(2) . . . . ? S31 N27 C29 O34 -144(3) . . . . ? O30 N27 C29 O34 -15(3) . . . . ? C32 N27 C29 O34 0(3) . . . . ? S35 N27 C29 O34 66.6(17) . . . . ? C28 N27 C29 O34 133(2) . . . . ? C26 N27 C29 O34 -39(4) . . . . ? C33 N27 C29 O34 103(2) . . . . ? C36 N27 C29 O34 149(2) . . . . ? O25 C26 O30 O34 -150(8) . . . . ? N27 C26 O30 O34 -24(8) . . . . ? S31 C26 O30 O34 -17(9) . . . . ? S35 C26 O30 O34 -86(9) . . . . ? C37 C26 O30 O34 -136(9) . . . . ? C33 C26 O30 O34 -73(8) . . . . ? O25 C26 O30 N27 -125.5(15) . . . . ? S31 C26 O30 N27 7.4(17) . . . . ? O34 C26 O30 N27 24(8) . . . . ? S35 C26 O30 N27 -61.6(16) . . . . ? C37 C26 O30 N27 -111.9(19) . . . . ? C33 C26 O30 N27 -49.2(12) . . . . ? O25 C26 O30 S31 -133.0(18) . . . . ? N27 C26 O30 S31 -7.4(17) . . . . ? O34 C26 O30 S31 17(9) . . . . ? S35 C26 O30 S31 -69.1(16) . . . . ? C37 C26 O30 S31 -119.3(13) . . . . ? C33 C26 O30 S31 -56.7(8) . . . . ? O25 C26 O30 S35 -64(2) . . . . ? N27 C26 O30 S35 61.6(16) . . . . ? S31 C26 O30 S35 69.1(16) . . . . ? O34 C26 O30 S35 86(8) . . . . ? C37 C26 O30 S35 -50(2) . . . . ? C33 C26 O30 S35 12.4(14) . . . . ? N27 C26 O30 O25 125.5(15) . . . . ? S31 C26 O30 O25 133.0(18) . . . . ? O34 C26 O30 O25 150(8) . . . . ? S35 C26 O30 O25 64(2) . . . . ? C37 C26 O30 O25 13.6(17) . . . . ? C33 C26 O30 O25 76.3(16) . . . . ? O25 C26 O30 C33 -76.3(16) . . . . ? N27 C26 O30 C33 49.2(12) . . . . ? S31 C26 O30 C33 56.7(8) . . . . ? O34 C26 O30 C33 73(8) . . . . ? S35 C26 O30 C33 -12.4(14) . . . . ? C37 C26 O30 C33 -62.7(14) . . . . ? S31 N27 O30 C26 -21(5) . . . . ? O34 N27 O30 C26 -169(4) . . . . ? C32 N27 O30 C26 -157(3) . . . . ? S35 N27 O30 C26 110(3) . . . . ? C28 N27 O30 C26 64(4) . . . . ? C33 N27 O30 C26 84(4) . . . . ? C29 N27 O30 C26 -149(3) . . . . ? C36 N27 O30 C26 46(4) . . . . ? S31 N27 O30 O34 148(3) . . . . ? C32 N27 O30 O34 12(2) . . . . ? S35 N27 O30 O34 -81.5(16) . . . . ? C28 N27 O30 O34 -128(2) . . . . ? C26 N27 O30 O34 169(4) . . . . ? C33 N27 O30 O34 -107(2) . . . . ? C29 N27 O30 O34 19(3) . . . . ? C36 N27 O30 O34 -145(2) . . . . ? O34 N27 O30 S31 -148(3) . . . . ? C32 N27 O30 S31 -136(3) . . . . ? S35 N27 O30 S31 131(2) . . . . ? C28 N27 O30 S31 84(2) . . . . ? C26 N27 O30 S31 21(5) . . . . ? C33 N27 O30 S31 105(3) . . . . ? C29 N27 O30 S31 -128(4) . . . . ? C36 N27 O30 S31 67(2) . . . . ? S31 N27 O30 S35 -131(2) . . . . ? O34 N27 O30 S35 81.5(16) . . . . ? C32 N27 O30 S35 93(2) . . . . ? C28 N27 O30 S35 -46.3(16) . . . . ? C26 N27 O30 S35 -110(3) . . . . ? C33 N27 O30 S35 -25.4(13) . . . . ? C29 N27 O30 S35 101(3) . . . . ? C36 N27 O30 S35 -63(2) . . . . ? S31 N27 O30 O25 -70(3) . . . . ? O34 N27 O30 O25 142(3) . . . . ? C32 N27 O30 O25 153.6(19) . . . . ? S35 N27 O30 O25 60.4(19) . . . . ? C28 N27 O30 O25 14(3) . . . . ? C26 N27 O30 O25 -50(3) . . . . ? C33 N27 O30 O25 35(2) . . . . ? C29 N27 O30 O25 161.2(19) . . . . ? C36 N27 O30 O25 -3(3) . . . . ? S31 N27 O30 C33 -105(3) . . . . ? O34 N27 O30 C33 107(2) . . . . ? C32 N27 O30 C33 119(2) . . . . ? S35 N27 O30 C33 25.4(13) . . . . ? C28 N27 O30 C33 -20.9(16) . . . . ? C26 N27 O30 C33 -84(4) . . . . ? C29 N27 O30 C33 126(3) . . . . ? C36 N27 O30 C33 -38.0(19) . . . . ? C37 O25 O30 C26 -149(4) . . . . ? S35 O25 O30 C26 -123(3) . . . . ? C37 O25 O30 O34 7(5) . . . . ? C26 O25 O30 O34 157(5) . . . . ? S35 O25 O30 O34 34(3) . . . . ? C37 O25 O30 N27 -76(4) . . . . ? C26 O25 O30 N27 73(3) . . . . ? S35 O25 O30 N27 -49.6(18) . . . . ? C37 O25 O30 S31 -98(3) . . . . ? C26 O25 O30 S31 52(3) . . . . ? S35 O25 O30 S31 -71.2(11) . . . . ? C37 O25 O30 S35 -27(3) . . . . ? C26 O25 O30 S35 123(3) . . . . ? C37 O25 O30 C33 -50(3) . . . . ? C26 O25 O30 C33 99(3) . . . . ? S35 O25 O30 C33 -23.4(8) . . . . ? O34 N27 S31 C28 155(4) . . . . ? O30 N27 S31 C28 109.1(18) . . . . ? C32 N27 S31 C28 -126(3) . . . . ? S35 N27 S31 C28 35(3) . . . . ? C26 N27 S31 C28 101.6(7) . . . . ? C33 N27 S31 C28 14.5(18) . . . . ? C29 N27 S31 C28 -105.0(10) . . . . ? C36 N27 S31 C28 0(2) . . . . ? O34 N27 S31 C36 155(4) . . . . ? O30 N27 S31 C36 109(2) . . . . ? C32 N27 S31 C36 -126(3) . . . . ? S35 N27 S31 C36 35(3) . . . . ? C28 N27 S31 C36 0(2) . . . . ? C26 N27 S31 C36 102(2) . . . . ? C33 N27 S31 C36 15(2) . . . . ? C29 N27 S31 C36 -105(2) . . . . ? O34 N27 S31 O30 46(3) . . . . ? C32 N27 S31 O30 125(4) . . . . ? S35 N27 S31 O30 -74(3) . . . . ? C28 N27 S31 O30 -109.1(18) . . . . ? C26 N27 S31 O30 -7.5(17) . . . . ? C33 N27 S31 O30 -94.7(18) . . . . ? C29 N27 S31 O30 146(2) . . . . ? C36 N27 S31 O30 -109(2) . . . . ? O34 N27 S31 C26 54(4) . . . . ? O30 N27 S31 C26 7.5(17) . . . . ? C32 N27 S31 C26 133(3) . . . . ? S35 N27 S31 C26 -67(3) . . . . ? C28 N27 S31 C26 -101.6(7) . . . . ? C33 N27 S31 C26 -87.2(16) . . . . ? C29 N27 S31 C26 153.4(12) . . . . ? C36 N27 S31 C26 -102(2) . . . . ? O34 N27 S31 C29 -100(4) . . . . ? O30 N27 S31 C29 -146(2) . . . . ? C32 N27 S31 C29 -21(2) . . . . ? S35 N27 S31 C29 140(3) . . . . ? C28 N27 S31 C29 105.0(10) . . . . ? C26 N27 S31 C29 -153.4(12) . . . . ? C33 N27 S31 C29 119(2) . . . . ? C36 N27 S31 C29 105(2) . . . . ? O30 N27 S31 O34 -46(3) . . . . ? C32 N27 S31 O34 79(4) . . . . ? S35 N27 S31 O34 -120(5) . . . . ? C28 N27 S31 O34 -155(4) . . . . ? C26 N27 S31 O34 -54(4) . . . . ? C33 N27 S31 O34 -141(5) . . . . ? C29 N27 S31 O34 100(4) . . . . ? C36 N27 S31 O34 -155(4) . . . . ? O34 N27 S31 C32 -79(4) . . . . ? O30 N27 S31 C32 -125(4) . . . . ? S35 N27 S31 C32 161(5) . . . . ? C28 N27 S31 C32 126(3) . . . . ? C26 N27 S31 C32 -133(3) . . . . ? C33 N27 S31 C32 140(3) . . . . ? C29 N27 S31 C32 21(2) . . . . ? C36 N27 S31 C32 126(3) . . . . ? O34 N27 S31 C33 141(5) . . . . ? O30 N27 S31 C33 94.7(18) . . . . ? C32 N27 S31 C33 -140(3) . . . . ? S35 N27 S31 C33 20(2) . . . . ? C28 N27 S31 C33 -14.5(18) . . . . ? C26 N27 S31 C33 87.2(16) . . . . ? C29 N27 S31 C33 -119(2) . . . . ? C36 N27 S31 C33 -15(2) . . . . ? O34 N27 S31 S35 120(5) . . . . ? O30 N27 S31 S35 74(3) . . . . ? C32 N27 S31 S35 -161(5) . . . . ? C28 N27 S31 S35 -35(3) . . . . ? C26 N27 S31 S35 67(3) . . . . ? C33 N27 S31 S35 -20(2) . . . . ? C29 N27 S31 S35 -140(3) . . . . ? C36 N27 S31 S35 -35(3) . . . . ? C36 C28 S31 N27 179(6) . . . . ? C33 C28 S31 N27 -30(4) . . . . ? S35 C28 S31 N27 -24(2) . . . . ? C33 C28 S31 C36 150(8) . . . . ? N27 C28 S31 C36 -179(6) . . . . ? S35 C28 S31 C36 156(7) . . . . ? C36 C28 S31 O30 -130(6) . . . . ? C33 C28 S31 O30 20(3) . . . . ? N27 C28 S31 O30 50.8(16) . . . . ? S35 C28 S31 O30 26.4(12) . . . . ? C36 C28 S31 C26 -109(6) . . . . ? C33 C28 S31 C26 41(3) . . . . ? N27 C28 S31 C26 71.5(18) . . . . ? S35 C28 S31 C26 47.1(12) . . . . ? C36 C28 S31 C29 124(6) . . . . ? C33 C28 S31 C29 -86(3) . . . . ? N27 C28 S31 C29 -55.7(16) . . . . ? S35 C28 S31 C29 -80.1(11) . . . . ? C36 C28 S31 O34 -170(6) . . . . ? C33 C28 S31 O34 -20(4) . . . . ? N27 C28 S31 O34 10.3(18) . . . . ? S35 C28 S31 O34 -14.1(15) . . . . ? C36 C28 S31 C32 148(6) . . . . ? C33 C28 S31 C32 -61(3) . . . . ? N27 C28 S31 C32 -31.0(16) . . . . ? S35 C28 S31 C32 -55.4(12) . . . . ? C36 C28 S31 C33 -150(8) . . . . ? N27 C28 S31 C33 30(4) . . . . ? S35 C28 S31 C33 6(3) . . . . ? C36 C28 S31 S35 -156(7) . . . . ? C33 C28 S31 S35 -6(3) . . . . ? N27 C28 S31 S35 24(2) . . . . ? C26 O30 S31 N27 159(5) . . . . ? O34 O30 S31 N27 -28(2) . . . . ? S35 O30 S31 N27 43(2) . . . . ? O25 O30 S31 N27 120(3) . . . . ? C33 O30 S31 N27 60(2) . . . . ? C26 O30 S31 C28 90(3) . . . . ? O34 O30 S31 C28 -97.0(17) . . . . ? N27 O30 S31 C28 -69(2) . . . . ? S35 O30 S31 C28 -25.8(12) . . . . ? O25 O30 S31 C28 51.0(15) . . . . ? C33 O30 S31 C28 -8.7(14) . . . . ? C26 O30 S31 C36 74(4) . . . . ? O34 O30 S31 C36 -113(2) . . . . ? N27 O30 S31 C36 -85(3) . . . . ? S35 O30 S31 C36 -42(2) . . . . ? O25 O30 S31 C36 35(2) . . . . ? C33 O30 S31 C36 -24(2) . . . . ? O34 O30 S31 C26 173(4) . . . . ? N27 O30 S31 C26 -159(5) . . . . ? S35 O30 S31 C26 -116(3) . . . . ? O25 O30 S31 C26 -39(2) . . . . ? C33 O30 S31 C26 -99(3) . . . . ? C26 O30 S31 C29 -171(3) . . . . ? O34 O30 S31 C29 1.6(18) . . . . ? N27 O30 S31 C29 30(2) . . . . ? S35 O30 S31 C29 72.8(11) . . . . ? O25 O30 S31 C29 149.7(13) . . . . ? C33 O30 S31 C29 89.9(14) . . . . ? C26 O30 S31 O34 -173(4) . . . . ? N27 O30 S31 O34 28(2) . . . . ? S35 O30 S31 O34 71.2(14) . . . . ? O25 O30 S31 O34 148(2) . . . . ? C33 O30 S31 O34 88.3(17) . . . . ? C26 O30 S31 C32 -170(3) . . . . ? O34 O30 S31 C32 3.1(17) . . . . ? N27 O30 S31 C32 31(2) . . . . ? S35 O30 S31 C32 74.2(12) . . . . ? O25 O30 S31 C32 151.1(16) . . . . ? C33 O30 S31 C32 91.4(7) . . . . ? C26 O30 S31 C33 99(3) . . . . ? O34 O30 S31 C33 -88.3(17) . . . . ? N27 O30 S31 C33 -60(2) . . . . ? S35 O30 S31 C33 -17.2(11) . . . . ? O25 O30 S31 C33 59.7(16) . . . . ? C26 O30 S31 S35 116(3) . . . . ? O34 O30 S31 S35 -71.2(14) . . . . ? N27 O30 S31 S35 -43(2) . . . . ? O25 O30 S31 S35 76.9(13) . . . . ? C33 O30 S31 S35 17.2(11) . . . . ? O30 C26 S31 N27 -18(4) . . . . ? O25 C26 S31 N27 90(3) . . . . ? O34 C26 S31 N27 -23(2) . . . . ? S35 C26 S31 N27 35.4(19) . . . . ? C37 C26 S31 N27 66(3) . . . . ? C33 C26 S31 N27 59(2) . . . . ? O30 C26 S31 C28 -93(3) . . . . ? O25 C26 S31 C28 15(2) . . . . ? N27 C26 S31 C28 -75.1(18) . . . . ? O34 C26 S31 C28 -98.0(13) . . . . ? S35 C26 S31 C28 -39.7(11) . . . . ? C37 C26 S31 C28 -9(2) . . . . ? C33 C26 S31 C28 -16.2(14) . . . . ? O30 C26 S31 C36 -112(4) . . . . ? O25 C26 S31 C36 -4(3) . . . . ? N27 C26 S31 C36 -94(2) . . . . ? O34 C26 S31 C36 -116.8(18) . . . . ? S35 C26 S31 C36 -58.4(16) . . . . ? C37 C26 S31 C36 -28(3) . . . . ? C33 C26 S31 C36 -35.0(17) . . . . ? O25 C26 S31 O30 108(4) . . . . ? N27 C26 S31 O30 18(4) . . . . ? O34 C26 S31 O30 -5(3) . . . . ? S35 C26 S31 O30 53(3) . . . . ? C37 C26 S31 O30 83(3) . . . . ? C33 C26 S31 O30 77(3) . . . . ? O30 C26 S31 C29 10(4) . . . . ? O25 C26 S31 C29 118(2) . . . . ? N27 C26 S31 C29 28.0(16) . . . . ? O34 C26 S31 C29 5.1(16) . . . . ? S35 C26 S31 C29 63.4(13) . . . . ? C37 C26 S31 C29 94(2) . . . . ? C33 C26 S31 C29 86.8(15) . . . . ? O30 C26 S31 O34 5(3) . . . . ? O25 C26 S31 O34 113(2) . . . . ? N27 C26 S31 O34 23(2) . . . . ? S35 C26 S31 O34 58.3(9) . . . . ? C37 C26 S31 O34 89(2) . . . . ? C33 C26 S31 O34 81.8(13) . . . . ? O30 C26 S31 C32 10(3) . . . . ? O25 C26 S31 C32 118(2) . . . . ? N27 C26 S31 C32 28(2) . . . . ? O34 C26 S31 C32 4.9(14) . . . . ? S35 C26 S31 C32 63.3(12) . . . . ? C37 C26 S31 C32 94(2) . . . . ? C33 C26 S31 C32 86.7(7) . . . . ? O30 C26 S31 C33 -77(3) . . . . ? O25 C26 S31 C33 31(2) . . . . ? N27 C26 S31 C33 -59(2) . . . . ? O34 C26 S31 C33 -81.8(13) . . . . ? S35 C26 S31 C33 -23.5(10) . . . . ? C37 C26 S31 C33 7(2) . . . . ? O30 C26 S31 S35 -53(3) . . . . ? O25 C26 S31 S35 55(2) . . . . ? N27 C26 S31 S35 -35.4(19) . . . . ? O34 C26 S31 S35 -58.3(9) . . . . ? C37 C26 S31 S35 30.4(17) . . . . ? C33 C26 S31 S35 23.5(10) . . . . ? C32 C29 S31 N27 32(4) . . . . ? O34 C29 S31 N27 27(2) . . . . ? C32 C29 S31 C28 103(3) . . . . ? N27 C29 S31 C28 72(2) . . . . ? O34 C29 S31 C28 98.9(13) . . . . ? C32 C29 S31 C36 120(3) . . . . ? N27 C29 S31 C36 89(2) . . . . ? O34 C29 S31 C36 115.6(15) . . . . ? C32 C29 S31 O30 3(3) . . . . ? N27 C29 S31 O30 -28(2) . . . . ? O34 C29 S31 O30 -1.1(13) . . . . ? C32 C29 S31 C26 0(4) . . . . ? N27 C29 S31 C26 -31.9(19) . . . . ? O34 C29 S31 C26 -4.9(15) . . . . ? C32 C29 S31 O34 5(3) . . . . ? N27 C29 S31 O34 -27(2) . . . . ? N27 C29 S31 C32 -32(4) . . . . ? O34 C29 S31 C32 -5(3) . . . . ? C32 C29 S31 C33 79(3) . . . . ? N27 C29 S31 C33 47(2) . . . . ? O34 C29 S31 C33 74.3(12) . . . . ? C32 C29 S31 S35 53(3) . . . . ? N27 C29 S31 S35 21(2) . . . . ? O34 C29 S31 S35 48.5(9) . . . . ? N27 C29 C32 O34 -1(7) . . . . ? S31 C29 C32 O34 -12(8) . . . . ? S31 C29 C32 N27 -11.0(12) . . . . ? O34 C29 C32 N27 1(7) . . . . ? N27 C29 C32 S31 11.0(12) . . . . ? O34 C29 C32 S31 12(8) . . . . ? N27 C29 C32 S35 -39.0(11) . . . . ? S31 C29 C32 S35 -50.0(13) . . . . ? O34 C29 C32 S35 -38(7) . . . . ? S31 N27 C32 C29 45(5) . . . . ? O34 N27 C32 C29 -180(4) . . . . ? O30 N27 C32 C29 169(3) . . . . ? S35 N27 C32 C29 -121(3) . . . . ? C28 N27 C32 C29 -59(4) . . . . ? C26 N27 C32 C29 159(3) . . . . ? C33 N27 C32 C29 -91(3) . . . . ? C36 N27 C32 C29 -41(5) . . . . ? S31 N27 C32 O34 -135(4) . . . . ? O30 N27 C32 O34 -11(2) . . . . ? S35 N27 C32 O34 59(2) . . . . ? C28 N27 C32 O34 121(3) . . . . ? C26 N27 C32 O34 -22(3) . . . . ? C33 N27 C32 O34 89(2) . . . . ? C29 N27 C32 O34 180(4) . . . . ? C36 N27 C32 O34 139(3) . . . . ? O34 N27 C32 S31 135(4) . . . . ? O30 N27 C32 S31 124(4) . . . . ? S35 N27 C32 S31 -166(4) . . . . ? C28 N27 C32 S31 -104(4) . . . . ? C26 N27 C32 S31 114(4) . . . . ? C33 N27 C32 S31 -136(4) . . . . ? C29 N27 C32 S31 -45(5) . . . . ? C36 N27 C32 S31 -86(4) . . . . ? S31 N27 C32 S35 166(4) . . . . ? O34 N27 C32 S35 -59(2) . . . . ? O30 N27 C32 S35 -70.3(17) . . . . ? C28 N27 C32 S35 62(2) . . . . ? C26 N27 C32 S35 -81(2) . . . . ? C33 N27 C32 S35 29.7(13) . . . . ? C29 N27 C32 S35 121(3) . . . . ? C36 N27 C32 S35 80(3) . . . . ? N27 S31 C32 C29 -134(5) . . . . ? C28 S31 C32 C29 -80(3) . . . . ? C36 S31 C32 C29 -69(4) . . . . ? O30 S31 C32 C29 -177(3) . . . . ? C26 S31 C32 C29 180(3) . . . . ? O34 S31 C32 C29 -174(4) . . . . ? C33 S31 C32 C29 -102(3) . . . . ? S35 S31 C32 C29 -123(3) . . . . ? N27 S31 C32 O34 39(3) . . . . ? C28 S31 C32 O34 93(2) . . . . ? C36 S31 C32 O34 105(2) . . . . ? O30 S31 C32 O34 -3.0(17) . . . . ? C26 S31 C32 O34 -6.6(19) . . . . ? C29 S31 C32 O34 174(4) . . . . ? C33 S31 C32 O34 71.9(18) . . . . ? S35 S31 C32 O34 50.7(16) . . . . ? C28 S31 C32 N27 54(3) . . . . ? C36 S31 C32 N27 65(3) . . . . ? O30 S31 C32 N27 -42(3) . . . . ? C26 S31 C32 N27 -46(3) . . . . ? C29 S31 C32 N27 134(5) . . . . ? O34 S31 C32 N27 -39(3) . . . . ? C33 S31 C32 N27 33(3) . . . . ? S35 S31 C32 N27 11(3) . . . . ? N27 S31 C32 S35 -11(3) . . . . ? C28 S31 C32 S35 42.6(10) . . . . ? C36 S31 C32 S35 53.8(16) . . . . ? O30 S31 C32 S35 -53.8(8) . . . . ? C26 S31 C32 S35 -57.4(9) . . . . ? C29 S31 C32 S35 123(3) . . . . ? O34 S31 C32 S35 -50.7(16) . . . . ? C33 S31 C32 S35 21.2(9) . . . . ? C36 C28 C33 S35 123(13) . . . . ? S31 C28 C33 S35 15(7) . . . . ? N27 C28 C33 S35 4(6) . . . . ? S31 C28 C33 C36 -107(14) . . . . ? N27 C28 C33 C36 -118(13) . . . . ? S35 C28 C33 C36 -123(13) . . . . ? C36 C28 C33 N27 118(13) . . . . ? S31 C28 C33 N27 11.2(14) . . . . ? S35 C28 C33 N27 -4(6) . . . . ? C36 C28 C33 S31 107(14) . . . . ? N27 C28 C33 S31 -11.2(14) . . . . ? S35 C28 C33 S31 -15(7) . . . . ? C36 C28 C33 O30 92(13) . . . . ? S31 C28 C33 O30 -16(2) . . . . ? N27 C28 C33 O30 -26.7(14) . . . . ? S35 C28 C33 O30 -31(5) . . . . ? C36 C28 C33 C37 35(14) . . . . ? S31 C28 C33 C37 -72(3) . . . . ? N27 C28 C33 C37 -83(2) . . . . ? S35 C28 C33 C37 -88(6) . . . . ? C36 C28 C33 C26 79(13) . . . . ? S31 C28 C33 C26 -28.3(19) . . . . ? N27 C28 C33 C26 -39.5(9) . . . . ? S35 C28 C33 C26 -44(6) . . . . ? S31 N27 C33 C28 -31(4) . . . . ? O34 N27 C33 C28 172(3) . . . . ? O30 N27 C33 C28 -136(3) . . . . ? C32 N27 C33 C28 114(3) . . . . ? S35 N27 C33 C28 177(4) . . . . ? C26 N27 C33 C28 -115(3) . . . . ? C29 N27 C33 C28 82(3) . . . . ? C36 N27 C33 C28 -12(4) . . . . ? S31 N27 C33 S35 152(3) . . . . ? O34 N27 C33 S35 -5(3) . . . . ? O30 N27 C33 S35 47(2) . . . . ? C32 N27 C33 S35 -63(3) . . . . ? C28 N27 C33 S35 -177(4) . . . . ? C26 N27 C33 S35 68(2) . . . . ? C29 N27 C33 S35 -95(2) . . . . ? C36 N27 C33 S35 172(4) . . . . ? S31 N27 C33 C36 -19(3) . . . . ? O34 N27 C33 C36 -177(3) . . . . ? O30 N27 C33 C36 -125(3) . . . . ? C32 N27 C33 C36 125(3) . . . . ? S35 N27 C33 C36 -172(4) . . . . ? C28 N27 C33 C36 12(4) . . . . ? C26 N27 C33 C36 -103(3) . . . . ? C29 N27 C33 C36 93(3) . . . . ? O34 N27 C33 S31 -157(3) . . . . ? O30 N27 C33 S31 -105(2) . . . . ? C32 N27 C33 S31 145(3) . . . . ? S35 N27 C33 S31 -152(3) . . . . ? C28 N27 C33 S31 31(4) . . . . ? C26 N27 C33 S31 -84(2) . . . . ? C29 N27 C33 S31 112(3) . . . . ? C36 N27 C33 S31 19(3) . . . . ? S31 N27 C33 O30 105(2) . . . . ? O34 N27 C33 O30 -51.9(18) . . . . ? C32 N27 C33 O30 -110(2) . . . . ? S35 N27 C33 O30 -47(2) . . . . ? C28 N27 C33 O30 136(3) . . . . ? C26 N27 C33 O30 21.4(13) . . . . ? C29 N27 C33 O30 -142(2) . . . . ? C36 N27 C33 O30 125(3) . . . . ? S31 N27 C33 C37 100(2) . . . . ? O34 N27 C33 C37 -58(3) . . . . ? O30 N27 C33 C37 -6(2) . . . . ? C32 N27 C33 C37 -116(2) . . . . ? S35 N27 C33 C37 -52.7(19) . . . . ? C28 N27 C33 C37 130(4) . . . . ? C26 N27 C33 C37 16(2) . . . . ? C29 N27 C33 C37 -148(2) . . . . ? C36 N27 C33 C37 119(2) . . . . ? S31 N27 C33 C26 84(2) . . . . ? O34 N27 C33 C26 -73(2) . . . . ? O30 N27 C33 C26 -21.4(13) . . . . ? C32 N27 C33 C26 -131(2) . . . . ? S35 N27 C33 C26 -68(2) . . . . ? C28 N27 C33 C26 115(3) . . . . ? C29 N27 C33 C26 -164(2) . . . . ? C36 N27 C33 C26 103(3) . . . . ? N27 S31 C33 C28 144(5) . . . . ? C36 S31 C33 C28 -14(4) . . . . ? O30 S31 C33 C28 -159(3) . . . . ? C26 S31 C33 C28 -138(3) . . . . ? C29 S31 C33 C28 96(3) . . . . ? O34 S31 C33 C28 160(4) . . . . ? C32 S31 C33 C28 121(3) . . . . ? S35 S31 C33 C28 170(5) . . . . ? N27 S31 C33 S35 -26(3) . . . . ? C28 S31 C33 S35 -170(5) . . . . ? C36 S31 C33 S35 176(4) . . . . ? O30 S31 C33 S35 31(2) . . . . ? C26 S31 C33 S35 52(2) . . . . ? C29 S31 C33 S35 -74(2) . . . . ? O34 S31 C33 S35 -10(2) . . . . ? C32 S31 C33 S35 -49(2) . . . . ? N27 S31 C33 C36 158(4) . . . . ? C28 S31 C33 C36 14(4) . . . . ? O30 S31 C33 C36 -145(3) . . . . ? C26 S31 C33 C36 -124(3) . . . . ? C29 S31 C33 C36 110(3) . . . . ? O34 S31 C33 C36 174(3) . . . . ? C32 S31 C33 C36 135(3) . . . . ? S35 S31 C33 C36 -176(4) . . . . ? C28 S31 C33 N27 -144(5) . . . . ? C36 S31 C33 N27 -158(4) . . . . ? O30 S31 C33 N27 57(2) . . . . ? C26 S31 C33 N27 78(2) . . . . ? C29 S31 C33 N27 -47.9(19) . . . . ? O34 S31 C33 N27 16(2) . . . . ? C32 S31 C33 N27 -23(2) . . . . ? S35 S31 C33 N27 26(3) . . . . ? N27 S31 C33 O30 -57(2) . . . . ? C28 S31 C33 O30 159(3) . . . . ? C36 S31 C33 O30 145(3) . . . . ? C26 S31 C33 O30 20.6(11) . . . . ? C29 S31 C33 O30 -104.9(10) . . . . ? O34 S31 C33 O30 -41.2(11) . . . . ? C32 S31 C33 O30 -80.4(6) . . . . ? S35 S31 C33 O30 -31(2) . . . . ? N27 S31 C33 C37 -83(2) . . . . ? C28 S31 C33 C37 133(4) . . . . ? C36 S31 C33 C37 119(3) . . . . ? O30 S31 C33 C37 -26.3(15) . . . . ? C26 S31 C33 C37 -5.7(16) . . . . ? C29 S31 C33 C37 -131.2(16) . . . . ? O34 S31 C33 C37 -67.5(18) . . . . ? C32 S31 C33 C37 -106.8(16) . . . . ? S35 S31 C33 C37 -58(2) . . . . ? N27 S31 C33 C26 -78(2) . . . . ? C28 S31 C33 C26 138(3) . . . . ? C36 S31 C33 C26 124(3) . . . . ? O30 S31 C33 C26 -20.6(11) . . . . ? C29 S31 C33 C26 -125.5(11) . . . . ? O34 S31 C33 C26 -61.8(14) . . . . ? C32 S31 C33 C26 -101.1(12) . . . . ? S35 S31 C33 C26 -52(2) . . . . ? C26 O30 C33 C28 -58(4) . . . . ? O34 O30 C33 C28 98(4) . . . . ? N27 O30 C33 C28 41(3) . . . . ? S31 O30 C33 C28 17(3) . . . . ? S35 O30 C33 C28 152(5) . . . . ? O25 O30 C33 C28 -109(3) . . . . ? C26 O30 C33 S35 150(4) . . . . ? O34 O30 C33 S35 -54(3) . . . . ? N27 O30 C33 S35 -110(3) . . . . ? S31 O30 C33 S35 -134(3) . . . . ? O25 O30 C33 S35 99(2) . . . . ? C26 O30 C33 C36 -45(4) . . . . ? O34 O30 C33 C36 111(3) . . . . ? N27 O30 C33 C36 54(3) . . . . ? S31 O30 C33 C36 30(3) . . . . ? S35 O30 C33 C36 165(4) . . . . ? O25 O30 C33 C36 -96(3) . . . . ? C26 O30 C33 N27 -100(3) . . . . ? O34 O30 C33 N27 56(2) . . . . ? S31 O30 C33 N27 -24.0(13) . . . . ? S35 O30 C33 N27 110(3) . . . . ? O25 O30 C33 N27 -151(2) . . . . ? C26 O30 C33 S31 -76(3) . . . . ? O34 O30 C33 S31 80(2) . . . . ? N27 O30 C33 S31 24.0(13) . . . . ? S35 O30 C33 S31 134(3) . . . . ? O25 O30 C33 S31 -126.6(14) . . . . ? C26 O30 C33 C37 73(3) . . . . ? O34 O30 C33 C37 -130(3) . . . . ? N27 O30 C33 C37 173(3) . . . . ? S31 O30 C33 C37 149(2) . . . . ? S35 O30 C33 C37 -76(2) . . . . ? O25 O30 C33 C37 22.5(17) . . . . ? O34 O30 C33 C26 156(4) . . . . ? N27 O30 C33 C26 100(3) . . . . ? S31 O30 C33 C26 76(3) . . . . ? S35 O30 C33 C26 -150(4) . . . . ? O25 O30 C33 C26 -51(2) . . . . ? O30 C26 C33 C28 123(4) . . . . ? O25 C26 C33 C28 -125(3) . . . . ? N27 C26 C33 C28 59(2) . . . . ? S31 C26 C33 C28 33(2) . . . . ? O34 C26 C33 C28 106(3) . . . . ? S35 C26 C33 C28 148(4) . . . . ? C37 C26 C33 C28 -140(4) . . . . ? O30 C26 C33 S35 -25(3) . . . . ? O25 C26 C33 S35 88(2) . . . . ? N27 C26 C33 S35 -89(2) . . . . ? S31 C26 C33 S35 -115(2) . . . . ? O34 C26 C33 S35 -42(2) . . . . ? C37 C26 C33 S35 72(2) . . . . ? O30 C26 C33 C36 136(4) . . . . ? O25 C26 C33 C36 -112(3) . . . . ? N27 C26 C33 C36 71(3) . . . . ? S31 C26 C33 C36 46(2) . . . . ? O34 C26 C33 C36 119(2) . . . . ? S35 C26 C33 C36 160(4) . . . . ? C37 C26 C33 C36 -128(2) . . . . ? O30 C26 C33 N27 64(3) . . . . ? O25 C26 C33 N27 177(2) . . . . ? S31 C26 C33 N27 -25.7(12) . . . . ? O34 C26 C33 N27 47.3(15) . . . . ? S35 C26 C33 N27 89(2) . . . . ? C37 C26 C33 N27 161(2) . . . . ? O30 C26 C33 S31 90(3) . . . . ? O25 C26 C33 S31 -157.6(17) . . . . ? N27 C26 C33 S31 25.7(12) . . . . ? O34 C26 C33 S31 73.0(14) . . . . ? S35 C26 C33 S31 115(2) . . . . ? C37 C26 C33 S31 -173(2) . . . . ? O25 C26 C33 O30 112(3) . . . . ? N27 C26 C33 O30 -64(3) . . . . ? S31 C26 C33 O30 -90(3) . . . . ? O34 C26 C33 O30 -17(3) . . . . ? S35 C26 C33 O30 25(3) . . . . ? C37 C26 C33 O30 97(3) . . . . ? O30 C26 C33 C37 -97(3) . . . . ? O25 C26 C33 C37 15.6(17) . . . . ? N27 C26 C33 C37 -161(2) . . . . ? S31 C26 C33 C37 173(2) . . . . ? O34 C26 C33 C37 -114(2) . . . . ? S35 C26 C33 C37 -72(2) . . . . ? C26 O30 O34 N27 28(9) . . . . ? S31 O30 O34 N27 11.2(10) . . . . ? S35 O30 O34 N27 -67.5(13) . . . . ? O25 O30 O34 N27 -104(4) . . . . ? C33 O30 O34 N27 -47.3(12) . . . . ? C26 O30 O34 C32 11(11) . . . . ? N27 O30 O34 C32 -17(3) . . . . ? S31 O30 O34 C32 -6(3) . . . . ? S35 O30 O34 C32 -85(3) . . . . ? O25 O30 O34 C32 -121(4) . . . . ? C33 O30 O34 C32 -65(3) . . . . ? C26 O30 O34 S35 95(9) . . . . ? N27 O30 O34 S35 67.5(13) . . . . ? S31 O30 O34 S35 78.7(9) . . . . ? O25 O30 O34 S35 -37(4) . . . . ? C33 O30 O34 S35 20.2(9) . . . . ? N27 O30 O34 C26 -28(9) . . . . ? S31 O30 O34 C26 -17(9) . . . . ? S35 O30 O34 C26 -95(9) . . . . ? O25 O30 O34 C26 -132(11) . . . . ? C33 O30 O34 C26 -75(9) . . . . ? C26 O30 O34 S31 17(9) . . . . ? N27 O30 O34 S31 -11.2(10) . . . . ? S35 O30 O34 S31 -78.7(9) . . . . ? O25 O30 O34 S31 -115(3) . . . . ? C33 O30 O34 S31 -58.5(5) . . . . ? C26 O30 O34 C29 15(10) . . . . ? N27 O30 O34 C29 -13.0(18) . . . . ? S31 O30 O34 C29 -1.7(19) . . . . ? S35 O30 O34 C29 -80.5(19) . . . . ? O25 O30 O34 C29 -117(4) . . . . ? C33 O30 O34 C29 -60(2) . . . . ? S31 N27 O34 O30 -61(4) . . . . ? C32 N27 O34 O30 -166(3) . . . . ? S35 N27 O34 O30 77.3(16) . . . . ? C28 N27 O34 O30 85(3) . . . . ? C26 N27 O34 O30 -4.3(16) . . . . ? C33 N27 O34 O30 80.2(19) . . . . ? C29 N27 O34 O30 -167(2) . . . . ? C36 N27 O34 O30 76(5) . . . . ? S31 N27 O34 C32 106(5) . . . . ? O30 N27 O34 C32 166(3) . . . . ? S35 N27 O34 C32 -116(2) . . . . ? C28 N27 O34 C32 -108(3) . . . . ? C26 N27 O34 C32 162(2) . . . . ? C33 N27 O34 C32 -113.4(18) . . . . ? C29 N27 O34 C32 0(2) . . . . ? C36 N27 O34 C32 -118(5) . . . . ? S31 N27 O34 S35 -138(4) . . . . ? O30 N27 O34 S35 -77.3(16) . . . . ? C32 N27 O34 S35 116(2) . . . . ? C28 N27 O34 S35 8(2) . . . . ? C26 N27 O34 S35 -81.6(10) . . . . ? C33 N27 O34 S35 2.9(16) . . . . ? C29 N27 O34 S35 116.1(14) . . . . ? C36 N27 O34 S35 -1(5) . . . . ? S31 N27 O34 C26 -56(4) . . . . ? O30 N27 O34 C26 4.3(16) . . . . ? C32 N27 O34 C26 -162(2) . . . . ? S35 N27 O34 C26 81.6(10) . . . . ? C28 N27 O34 C26 90(2) . . . . ? C33 N27 O34 C26 84.5(16) . . . . ? C29 N27 O34 C26 -162.3(14) . . . . ? C36 N27 O34 C26 80(5) . . . . ? O30 N27 O34 S31 61(4) . . . . ? C32 N27 O34 S31 -106(5) . . . . ? S35 N27 O34 S31 138(4) . . . . ? C28 N27 O34 S31 146(5) . . . . ? C26 N27 O34 S31 56(4) . . . . ? C33 N27 O34 S31 141(5) . . . . ? C29 N27 O34 S31 -106(4) . . . . ? C36 N27 O34 S31 137(7) . . . . ? S31 N27 O34 C29 106(4) . . . . ? O30 N27 O34 C29 167(2) . . . . ? C32 N27 O34 C29 0(2) . . . . ? S35 N27 O34 C29 -116.1(14) . . . . ? C28 N27 O34 C29 -108(2) . . . . ? C26 N27 O34 C29 162.3(14) . . . . ? C33 N27 O34 C29 -113.2(19) . . . . ? C36 N27 O34 C29 -118(5) . . . . ? C29 C32 O34 O30 18(11) . . . . ? N27 C32 O34 O30 17(3) . . . . ? S31 C32 O34 O30 6(3) . . . . ? S35 C32 O34 O30 71(3) . . . . ? C29 C32 O34 N27 1(8) . . . . ? S31 C32 O34 N27 -11.6(11) . . . . ? S35 C32 O34 N27 53.7(16) . . . . ? C29 C32 O34 S35 -53(9) . . . . ? N27 C32 O34 S35 -53.7(16) . . . . ? S31 C32 O34 S35 -65.3(15) . . . . ? C29 C32 O34 C26 20(10) . . . . ? N27 C32 O34 C26 19(2) . . . . ? S31 C32 O34 C26 7(2) . . . . ? S35 C32 O34 C26 72.7(18) . . . . ? C29 C32 O34 S31 12(8) . . . . ? N27 C32 O34 S31 11.6(11) . . . . ? S35 C32 O34 S31 65.3(15) . . . . ? N27 C32 O34 C29 -1(8) . . . . ? S31 C32 O34 C29 -12(8) . . . . ? S35 C32 O34 C29 53(9) . . . . ? O25 C26 O34 O30 35(9) . . . . ? N27 C26 O34 O30 150(10) . . . . ? S31 C26 O34 O30 162(10) . . . . ? S35 C26 O34 O30 82(9) . . . . ? C37 C26 O34 O30 45(9) . . . . ? C33 C26 O34 O30 101(9) . . . . ? O30 C26 O34 N27 -150(10) . . . . ? O25 C26 O34 N27 -115.3(18) . . . . ? S31 C26 O34 N27 11.6(11) . . . . ? S35 C26 O34 N27 -68.6(13) . . . . ? C37 C26 O34 N27 -105.2(16) . . . . ? C33 C26 O34 N27 -48.8(12) . . . . ? O30 C26 O34 C32 -170(10) . . . . ? O25 C26 O34 C32 -136(3) . . . . ? N27 C26 O34 C32 -20(2) . . . . ? S31 C26 O34 C32 -9(2) . . . . ? S35 C26 O34 C32 -89(3) . . . . ? C37 C26 O34 C32 -125(3) . . . . ? C33 C26 O34 C32 -69(2) . . . . ? O30 C26 O34 S35 -82(9) . . . . ? O25 C26 O34 S35 -47(2) . . . . ? N27 C26 O34 S35 68.6(13) . . . . ? S31 C26 O34 S35 80.3(10) . . . . ? C37 C26 O34 S35 -36.6(12) . . . . ? C33 C26 O34 S35 19.8(9) . . . . ? O30 C26 O34 S31 -162(10) . . . . ? O25 C26 O34 S31 -127.0(18) . . . . ? N27 C26 O34 S31 -11.6(11) . . . . ? S35 C26 O34 S31 -80.3(10) . . . . ? C37 C26 O34 S31 -116.8(15) . . . . ? C33 C26 O34 S31 -60.5(8) . . . . ? O30 C26 O34 C29 -166(10) . . . . ? O25 C26 O34 C29 -131.2(18) . . . . ? N27 C26 O34 C29 -15.9(12) . . . . ? S31 C26 O34 C29 -4.3(13) . . . . ? S35 C26 O34 C29 -84.5(16) . . . . ? C37 C26 O34 C29 -121.1(18) . . . . ? C33 C26 O34 C29 -64.7(14) . . . . ? N27 S31 O34 O30 114(4) . . . . ? C28 S31 O34 O30 89.8(18) . . . . ? C36 S31 O34 O30 86(3) . . . . ? C26 S31 O34 O30 -2.8(17) . . . . ? C29 S31 O34 O30 -178.3(19) . . . . ? C32 S31 O34 O30 -175(3) . . . . ? C33 S31 O34 O30 81.4(14) . . . . ? S35 S31 O34 O30 75.7(15) . . . . ? C28 S31 O34 N27 -25(4) . . . . ? C36 S31 O34 N27 -28(5) . . . . ? O30 S31 O34 N27 -114(4) . . . . ? C26 S31 O34 N27 -117(4) . . . . ? C29 S31 O34 N27 67(4) . . . . ? C32 S31 O34 N27 70(5) . . . . ? C33 S31 O34 N27 -33(4) . . . . ? S35 S31 O34 N27 -39(4) . . . . ? N27 S31 O34 C32 -70(5) . . . . ? C28 S31 O34 C32 -95(2) . . . . ? C36 S31 O34 C32 -99(3) . . . . ? O30 S31 O34 C32 175(3) . . . . ? C26 S31 O34 C32 173(2) . . . . ? C29 S31 O34 C32 -3.0(19) . . . . ? C33 S31 O34 C32 -103.2(16) . . . . ? S35 S31 O34 C32 -109(2) . . . . ? N27 S31 O34 S35 39(4) . . . . ? C28 S31 O34 S35 14.1(15) . . . . ? C36 S31 O34 S35 10(3) . . . . ? O30 S31 O34 S35 -75.7(15) . . . . ? C26 S31 O34 S35 -78.5(12) . . . . ? C29 S31 O34 S35 106.0(15) . . . . ? C32 S31 O34 S35 109(2) . . . . ? C33 S31 O34 S35 5.7(13) . . . . ? N27 S31 O34 C26 117(4) . . . . ? C28 S31 O34 C26 92.7(12) . . . . ? C36 S31 O34 C26 89(3) . . . . ? O30 S31 O34 C26 2.8(17) . . . . ? C29 S31 O34 C26 -175.5(14) . . . . ? C32 S31 O34 C26 -173(2) . . . . ? C33 S31 O34 C26 84.3(14) . . . . ? S35 S31 O34 C26 78.5(12) . . . . ? N27 S31 O34 C29 -67(4) . . . . ? C28 S31 O34 C29 -91.9(11) . . . . ? C36 S31 O34 C29 -96(2) . . . . ? O30 S31 O34 C29 178.3(19) . . . . ? C26 S31 O34 C29 175.5(14) . . . . ? C32 S31 O34 C29 3.0(19) . . . . ? C33 S31 O34 C29 -100.3(14) . . . . ? S35 S31 O34 C29 -106.0(15) . . . . ? C32 C29 O34 O30 -164(9) . . . . ? N27 C29 O34 O30 15(2) . . . . ? S31 C29 O34 O30 2(2) . . . . ? C32 C29 O34 N27 -179(9) . . . . ? S31 C29 O34 N27 -12.8(12) . . . . ? N27 C29 O34 C32 179(9) . . . . ? S31 C29 O34 C32 166(9) . . . . ? C32 C29 O34 S35 128(9) . . . . ? N27 C29 O34 S35 -52.6(13) . . . . ? S31 C29 O34 S35 -65.4(12) . . . . ? C32 C29 O34 C26 -162(9) . . . . ? N27 C29 O34 C26 16.8(13) . . . . ? S31 C29 O34 C26 4.0(12) . . . . ? C32 C29 O34 S31 -166(9) . . . . ? N27 C29 O34 S31 12.8(12) . . . . ? C28 C33 S35 N27 -4(6) . . . . ? C36 C33 S35 N27 14(6) . . . . ? S31 C33 S35 N27 8.3(8) . . . . ? O30 C33 S35 N27 40.2(15) . . . . ? C37 C33 S35 N27 114.0(18) . . . . ? C26 C33 S35 N27 48.9(9) . . . . ? C36 C33 S35 C28 18(6) . . . . ? N27 C33 S35 C28 4(6) . . . . ? S31 C33 S35 C28 13(6) . . . . ? O30 C33 S35 C28 45(7) . . . . ? C37 C33 S35 C28 118(7) . . . . ? C26 C33 S35 C28 53(7) . . . . ? C28 C33 S35 O34 0(8) . . . . ? C36 C33 S35 O34 19(8) . . . . ? N27 C33 S35 O34 5(3) . . . . ? S31 C33 S35 O34 13(3) . . . . ? O30 C33 S35 O34 44.9(19) . . . . ? C37 C33 S35 O34 119(2) . . . . ? C26 C33 S35 O34 54(2) . . . . ? C28 C33 S35 O30 -45(7) . . . . ? C36 C33 S35 O30 -26(7) . . . . ? N27 C33 S35 O30 -40.2(15) . . . . ? S31 C33 S35 O30 -31.9(17) . . . . ? C37 C33 S35 O30 73.7(18) . . . . ? C26 C33 S35 O30 8.7(10) . . . . ? C28 C33 S35 C26 -53(7) . . . . ? C36 C33 S35 C26 -35(7) . . . . ? N27 C33 S35 C26 -48.9(9) . . . . ? S31 C33 S35 C26 -40.6(12) . . . . ? O30 C33 S35 C26 -8.7(10) . . . . ? C37 C33 S35 C26 65.1(17) . . . . ? C28 C33 S35 C37 -118(7) . . . . ? C36 C33 S35 C37 -100(6) . . . . ? N27 C33 S35 C37 -114.0(18) . . . . ? S31 C33 S35 C37 -105.6(19) . . . . ? O30 C33 S35 C37 -73.7(19) . . . . ? C26 C33 S35 C37 -65.1(17) . . . . ? C28 C33 S35 S31 -13(6) . . . . ? C36 C33 S35 S31 6(6) . . . . ? N27 C33 S35 S31 -8.3(8) . . . . ? O30 C33 S35 S31 31.9(17) . . . . ? C37 C33 S35 S31 105.6(19) . . . . ? C26 C33 S35 S31 40.6(12) . . . . ? C28 C33 S35 C36 -18(6) . . . . ? N27 C33 S35 C36 -14(6) . . . . ? S31 C33 S35 C36 -6(6) . . . . ? O30 C33 S35 C36 26(7) . . . . ? C37 C33 S35 C36 100(6) . . . . ? C26 C33 S35 C36 35(7) . . . . ? C28 C33 S35 C32 26(7) . . . . ? C36 C33 S35 C32 45(7) . . . . ? N27 C33 S35 C32 30.6(10) . . . . ? S31 C33 S35 C32 38.9(11) . . . . ? O30 C33 S35 C32 70.8(14) . . . . ? C37 C33 S35 C32 144.5(19) . . . . ? C26 C33 S35 C32 79.5(11) . . . . ? C28 C33 S35 O25 -92(7) . . . . ? C36 C33 S35 O25 -74(7) . . . . ? N27 C33 S35 O25 -87.6(9) . . . . ? S31 C33 S35 O25 -79.2(10) . . . . ? O30 C33 S35 O25 -47.3(11) . . . . ? C37 C33 S35 O25 26.4(16) . . . . ? C26 C33 S35 O25 -38.7(5) . . . . ? S31 N27 S35 C33 -38(4) . . . . ? O34 N27 S35 C33 175(3) . . . . ? O30 N27 S35 C33 -128(2) . . . . ? C32 N27 S35 C33 126(2) . . . . ? C28 N27 S35 C33 2(2) . . . . ? C26 N27 S35 C33 -108(2) . . . . ? C29 N27 S35 C33 99(2) . . . . ? C36 N27 S35 C33 -6(3) . . . . ? S31 N27 S35 C28 -40(3) . . . . ? O34 N27 S35 C28 173(2) . . . . ? O30 N27 S35 C28 -130.1(15) . . . . ? C32 N27 S35 C28 124.7(16) . . . . ? C26 N27 S35 C28 -109.4(11) . . . . ? C33 N27 S35 C28 -2(2) . . . . ? C29 N27 S35 C28 97.7(11) . . . . ? C36 N27 S35 C28 -8(2) . . . . ? S31 N27 S35 O34 147(4) . . . . ? O30 N27 S35 O34 56.8(17) . . . . ? C32 N27 S35 O34 -48.5(19) . . . . ? C28 N27 S35 O34 -173(2) . . . . ? C26 N27 S35 O34 77.5(19) . . . . ? C33 N27 S35 O34 -175(3) . . . . ? C29 N27 S35 O34 -75(2) . . . . ? C36 N27 S35 O34 179(3) . . . . ? S31 N27 S35 O30 91(3) . . . . ? O34 N27 S35 O30 -56.8(17) . . . . ? C32 N27 S35 O30 -105.2(16) . . . . ? C28 N27 S35 O30 130.1(15) . . . . ? C26 N27 S35 O30 20.7(13) . . . . ? C33 N27 S35 O30 128(2) . . . . ? C29 N27 S35 O30 -132.2(18) . . . . ? C36 N27 S35 O30 122(2) . . . . ? S31 N27 S35 C26 70(3) . . . . ? O34 N27 S35 C26 -77.5(19) . . . . ? O30 N27 S35 C26 -20.7(13) . . . . ? C32 N27 S35 C26 -125.9(16) . . . . ? C28 N27 S35 C26 109.4(11) . . . . ? C33 N27 S35 C26 108(2) . . . . ? C29 N27 S35 C26 -152.9(15) . . . . ? C36 N27 S35 C26 102(2) . . . . ? S31 N27 S35 C37 55(3) . . . . ? O34 N27 S35 C37 -92.7(19) . . . . ? O30 N27 S35 C37 -35.9(17) . . . . ? C32 N27 S35 C37 -141.2(18) . . . . ? C28 N27 S35 C37 94.1(18) . . . . ? C26 N27 S35 C37 -15.2(17) . . . . ? C33 N27 S35 C37 92(3) . . . . ? C29 N27 S35 C37 -168.1(17) . . . . ? C36 N27 S35 C37 86.5(14) . . . . ? O34 N27 S35 S31 -147(4) . . . . ? O30 N27 S35 S31 -91(3) . . . . ? C32 N27 S35 S31 164(4) . . . . ? C28 N27 S35 S31 40(3) . . . . ? C26 N27 S35 S31 -70(3) . . . . ? C33 N27 S35 S31 38(4) . . . . ? C29 N27 S35 S31 137(4) . . . . ? C36 N27 S35 S31 32(3) . . . . ? S31 N27 S35 C36 -32(3) . . . . ? O34 N27 S35 C36 -179(3) . . . . ? O30 N27 S35 C36 -122(2) . . . . ? C32 N27 S35 C36 132(2) . . . . ? C28 N27 S35 C36 8(2) . . . . ? C26 N27 S35 C36 -102(2) . . . . ? C33 N27 S35 C36 6(3) . . . . ? C29 N27 S35 C36 105(2) . . . . ? S31 N27 S35 C32 -164(4) . . . . ? O34 N27 S35 C32 48.5(19) . . . . ? O30 N27 S35 C32 105.2(16) . . . . ? C28 N27 S35 C32 -124.7(16) . . . . ? C26 N27 S35 C32 125.9(16) . . . . ? C33 N27 S35 C32 -126(2) . . . . ? C29 N27 S35 C32 -27.0(14) . . . . ? C36 N27 S35 C32 -132(2) . . . . ? S31 N27 S35 O25 57(3) . . . . ? O34 N27 S35 O25 -90(2) . . . . ? O30 N27 S35 O25 -33.5(12) . . . . ? C32 N27 S35 O25 -138.7(14) . . . . ? C28 N27 S35 O25 96.6(11) . . . . ? C26 N27 S35 O25 -12.8(10) . . . . ? C33 N27 S35 O25 95(2) . . . . ? C29 N27 S35 O25 -165.7(11) . . . . ? C36 N27 S35 O25 89.0(19) . . . . ? C36 C28 S35 C33 -98(15) . . . . ? S31 C28 S35 C33 -164(7) . . . . ? N27 C28 S35 C33 -175(7) . . . . ? C36 C28 S35 N27 77(14) . . . . ? C33 C28 S35 N27 175(7) . . . . ? S31 C28 S35 N27 10.6(9) . . . . ? C36 C28 S35 O34 82(14) . . . . ? C33 C28 S35 O34 -180(7) . . . . ? S31 C28 S35 O34 15.8(17) . . . . ? N27 C28 S35 O34 5.2(16) . . . . ? C36 C28 S35 O30 40(14) . . . . ? C33 C28 S35 O30 138(7) . . . . ? S31 C28 S35 O30 -26.0(11) . . . . ? N27 C28 S35 O30 -36.5(10) . . . . ? C36 C28 S35 C26 28(14) . . . . ? C33 C28 S35 C26 127(7) . . . . ? S31 C28 S35 C26 -37.6(9) . . . . ? N27 C28 S35 C26 -48.1(6) . . . . ? C36 C28 S35 C37 -33(14) . . . . ? C33 C28 S35 C37 65(7) . . . . ? S31 C28 S35 C37 -99.3(17) . . . . ? N27 C28 S35 C37 -109.9(17) . . . . ? C36 C28 S35 S31 66(14) . . . . ? C33 C28 S35 S31 164(7) . . . . ? N27 C28 S35 S31 -10.6(9) . . . . ? C33 C28 S35 C36 98(15) . . . . ? S31 C28 S35 C36 -66(14) . . . . ? N27 C28 S35 C36 -77(14) . . . . ? C36 C28 S35 C32 107(14) . . . . ? C33 C28 S35 C32 -154(7) . . . . ? S31 C28 S35 C32 41.3(10) . . . . ? N27 C28 S35 C32 30.7(10) . . . . ? C36 C28 S35 O25 -9(14) . . . . ? C33 C28 S35 O25 90(7) . . . . ? S31 C28 S35 O25 -74.8(9) . . . . ? N27 C28 S35 O25 -85.4(8) . . . . ? O30 O34 S35 C33 -81(3) . . . . ? N27 O34 S35 C33 -6(4) . . . . ? C32 O34 S35 C33 51(4) . . . . ? C26 O34 S35 C33 -73(3) . . . . ? S31 O34 S35 C33 -14(3) . . . . ? C29 O34 S35 C33 42(3) . . . . ? O30 O34 S35 N27 -75(2) . . . . ? C32 O34 S35 N27 57(2) . . . . ? C26 O34 S35 N27 -66.3(15) . . . . ? S31 O34 S35 N27 -8.0(10) . . . . ? C29 O34 S35 N27 47.9(13) . . . . ? O30 O34 S35 C28 -81(2) . . . . ? N27 O34 S35 C28 -6.1(18) . . . . ? C32 O34 S35 C28 51(3) . . . . ? C26 O34 S35 C28 -72.4(14) . . . . ? S31 O34 S35 C28 -14.2(15) . . . . ? C29 O34 S35 C28 41.8(19) . . . . ? N27 O34 S35 O30 75(2) . . . . ? C32 O34 S35 O30 132(3) . . . . ? C26 O34 S35 O30 8.5(14) . . . . ? S31 O34 S35 O30 66.8(16) . . . . ? C29 O34 S35 O30 123(3) . . . . ? O30 O34 S35 C26 -8.5(14) . . . . ? N27 O34 S35 C26 66.3(15) . . . . ? C32 O34 S35 C26 124(3) . . . . ? S31 O34 S35 C26 58.2(12) . . . . ? C29 O34 S35 C26 114.2(19) . . . . ? O30 O34 S35 C37 32(2) . . . . ? N27 O34 S35 C37 107(2) . . . . ? C32 O34 S35 C37 164(3) . . . . ? C26 O34 S35 C37 41(2) . . . . ? S31 O34 S35 C37 99(2) . . . . ? C29 O34 S35 C37 155(2) . . . . ? O30 O34 S35 S31 -66.8(16) . . . . ? N27 O34 S35 S31 8.0(10) . . . . ? C32 O34 S35 S31 65(2) . . . . ? C26 O34 S35 S31 -58.2(12) . . . . ? C29 O34 S35 S31 55.9(12) . . . . ? O30 O34 S35 C36 -74(2) . . . . ? N27 O34 S35 C36 1(2) . . . . ? C32 O34 S35 C36 58(3) . . . . ? C26 O34 S35 C36 -66(2) . . . . ? S31 O34 S35 C36 -7(2) . . . . ? C29 O34 S35 C36 49(2) . . . . ? O30 O34 S35 C32 -132(3) . . . . ? N27 O34 S35 C32 -57(2) . . . . ? C26 O34 S35 C32 -124(3) . . . . ? S31 O34 S35 C32 -65(2) . . . . ? C29 O34 S35 C32 -9.4(15) . . . . ? O30 O34 S35 O25 14.0(17) . . . . ? N27 O34 S35 O25 88.8(16) . . . . ? C32 O34 S35 O25 146(2) . . . . ? C26 O34 S35 O25 22.5(11) . . . . ? S31 O34 S35 O25 80.7(11) . . . . ? C29 O34 S35 O25 136.6(15) . . . . ? C26 O30 S35 C33 -33(4) . . . . ? O34 O30 S35 C33 121(3) . . . . ? N27 O30 S35 C33 55(2) . . . . ? S31 O30 S35 C33 39(2) . . . . ? O25 O30 S35 C33 -78(2) . . . . ? C26 O30 S35 N27 -87(3) . . . . ? O34 O30 S35 N27 66(2) . . . . ? S31 O30 S35 N27 -16.2(10) . . . . ? O25 O30 S35 N27 -132.7(16) . . . . ? C33 O30 S35 N27 -55(2) . . . . ? C26 O30 S35 C28 -46(3) . . . . ? O34 O30 S35 C28 108(2) . . . . ? N27 O30 S35 C28 41.4(12) . . . . ? S31 O30 S35 C28 25.2(11) . . . . ? O25 O30 S35 C28 -91.3(12) . . . . ? C33 O30 S35 C28 -13(2) . . . . ? C26 O30 S35 O34 -154(4) . . . . ? N27 O30 S35 O34 -66(2) . . . . ? S31 O30 S35 O34 -82.3(19) . . . . ? O25 O30 S35 O34 161(2) . . . . ? C33 O30 S35 O34 -121(3) . . . . ? O34 O30 S35 C26 154(4) . . . . ? N27 O30 S35 C26 87(3) . . . . ? S31 O30 S35 C26 71(3) . . . . ? O25 O30 S35 C26 -45(3) . . . . ? C33 O30 S35 C26 33(4) . . . . ? C26 O30 S35 C37 59(3) . . . . ? O34 O30 S35 C37 -148(2) . . . . ? N27 O30 S35 C37 146.0(19) . . . . ? S31 O30 S35 C37 129.8(16) . . . . ? O25 O30 S35 C37 13.3(16) . . . . ? C33 O30 S35 C37 91(3) . . . . ? C26 O30 S35 S31 -71(3) . . . . ? O34 O30 S35 S31 82.3(19) . . . . ? N27 O30 S35 S31 16.2(10) . . . . ? O25 O30 S35 S31 -116.4(12) . . . . ? C33 O30 S35 S31 -39(2) . . . . ? C26 O30 S35 C36 -42(3) . . . . ? O34 O30 S35 C36 111.8(19) . . . . ? N27 O30 S35 C36 45.7(17) . . . . ? S31 O30 S35 C36 29.4(14) . . . . ? O25 O30 S35 C36 -87.0(16) . . . . ? C33 O30 S35 C36 -9(3) . . . . ? C26 O30 S35 C32 -127(3) . . . . ? O34 O30 S35 C32 26.1(19) . . . . ? N27 O30 S35 C32 -40.0(11) . . . . ? S31 O30 S35 C32 -56.2(6) . . . . ? O25 O30 S35 C32 -172.7(13) . . . . ? C33 O30 S35 C32 -95(2) . . . . ? C26 O30 S35 O25 45(3) . . . . ? O34 O30 S35 O25 -161(2) . . . . ? N27 O30 S35 O25 132.7(16) . . . . ? S31 O30 S35 O25 116.4(12) . . . . ? C33 O30 S35 O25 78(2) . . . . ? O30 C26 S35 C33 149(4) . . . . ? O25 C26 S35 C33 -89(2) . . . . ? N27 C26 S35 C33 70(2) . . . . ? S31 C26 S35 C33 54(2) . . . . ? O34 C26 S35 C33 129(2) . . . . ? C37 C26 S35 C33 -95(2) . . . . ? O30 C26 S35 N27 80(3) . . . . ? O25 C26 S35 N27 -159.2(16) . . . . ? S31 C26 S35 N27 -16.0(10) . . . . ? O34 C26 S35 N27 58.6(15) . . . . ? C37 C26 S35 N27 -164.7(18) . . . . ? C33 C26 S35 N27 -70(2) . . . . ? O30 C26 S35 C28 134(3) . . . . ? O25 C26 S35 C28 -104.7(14) . . . . ? N27 C26 S35 C28 54.5(10) . . . . ? S31 C26 S35 C28 38.5(10) . . . . ? O34 C26 S35 C28 113.2(17) . . . . ? C37 C26 S35 C28 -110.2(19) . . . . ? C33 C26 S35 C28 -15.4(19) . . . . ? O30 C26 S35 O34 21(3) . . . . ? O25 C26 S35 O34 142(2) . . . . ? N27 C26 S35 O34 -58.6(15) . . . . ? S31 C26 S35 O34 -74.6(14) . . . . ? C37 C26 S35 O34 136.7(18) . . . . ? C33 C26 S35 O34 -129(2) . . . . ? O25 C26 S35 O30 121(3) . . . . ? N27 C26 S35 O30 -80(3) . . . . ? S31 C26 S35 O30 -96(3) . . . . ? O34 C26 S35 O30 -21(3) . . . . ? C37 C26 S35 O30 116(3) . . . . ? C33 C26 S35 O30 -149(4) . . . . ? O30 C26 S35 C37 -116(3) . . . . ? O25 C26 S35 C37 5.5(17) . . . . ? N27 C26 S35 C37 164.7(18) . . . . ? S31 C26 S35 C37 148.7(17) . . . . ? O34 C26 S35 C37 -136.7(18) . . . . ? C33 C26 S35 C37 95(2) . . . . ? O30 C26 S35 S31 96(3) . . . . ? O25 C26 S35 S31 -143.2(16) . . . . ? N27 C26 S35 S31 16.0(10) . . . . ? O34 C26 S35 S31 74.6(14) . . . . ? C37 C26 S35 S31 -148.7(17) . . . . ? C33 C26 S35 S31 -54(2) . . . . ? O30 C26 S35 C36 137(3) . . . . ? O25 C26 S35 C36 -101.5(17) . . . . ? N27 C26 S35 C36 57.7(16) . . . . ? S31 C26 S35 C36 41.7(14) . . . . ? O34 C26 S35 C36 116.4(14) . . . . ? C37 C26 S35 C36 -106.9(10) . . . . ? C33 C26 S35 C36 -12(2) . . . . ? O30 C26 S35 C32 49(3) . . . . ? O25 C26 S35 C32 170.0(14) . . . . ? N27 C26 S35 C32 -30.7(10) . . . . ? S31 C26 S35 C32 -46.7(8) . . . . ? O34 C26 S35 C32 27.9(15) . . . . ? C37 C26 S35 C32 164.6(16) . . . . ? C33 C26 S35 C32 -101(2) . . . . ? O30 C26 S35 O25 -121(3) . . . . ? N27 C26 S35 O25 159.2(16) . . . . ? S31 C26 S35 O25 143.2(16) . . . . ? O34 C26 S35 O25 -142(2) . . . . ? C37 C26 S35 O25 -5.5(17) . . . . ? C33 C26 S35 O25 89(2) . . . . ? N27 S31 S35 C33 140(4) . . . . ? C28 S31 S35 C33 5(3) . . . . ? C36 S31 S35 C33 -3(3) . . . . ? O30 S31 S35 C33 -141(2) . . . . ? C26 S31 S35 C33 -120(3) . . . . ? C29 S31 S35 C33 106(2) . . . . ? O34 S31 S35 C33 168(3) . . . . ? C32 S31 S35 C33 127(2) . . . . ? C28 S31 S35 N27 -134(4) . . . . ? C36 S31 S35 N27 -143(4) . . . . ? O30 S31 S35 N27 79(3) . . . . ? C26 S31 S35 N27 100(3) . . . . ? C29 S31 S35 N27 -33(3) . . . . ? O34 S31 S35 N27 28(3) . . . . ? C32 S31 S35 N27 -13(3) . . . . ? C33 S31 S35 N27 -140(4) . . . . ? N27 S31 S35 C28 134(4) . . . . ? C36 S31 S35 C28 -8(3) . . . . ? O30 S31 S35 C28 -146.4(15) . . . . ? C26 S31 S35 C28 -125.8(13) . . . . ? C29 S31 S35 C28 100.9(12) . . . . ? O34 S31 S35 C28 162.1(19) . . . . ? C32 S31 S35 C28 121.7(15) . . . . ? C33 S31 S35 C28 -5(3) . . . . ? N27 S31 S35 O34 -28(3) . . . . ? C28 S31 S35 O34 -162.1(19) . . . . ? C36 S31 S35 O34 -170(3) . . . . ? O30 S31 S35 O34 51.5(14) . . . . ? C26 S31 S35 O34 72.1(17) . . . . ? C29 S31 S35 O34 -61.1(16) . . . . ? C32 S31 S35 O34 -40.4(15) . . . . ? C33 S31 S35 O34 -168(3) . . . . ? N27 S31 S35 O30 -79(3) . . . . ? C28 S31 S35 O30 146.4(15) . . . . ? C36 S31 S35 O30 138(2) . . . . ? C26 S31 S35 O30 20.6(12) . . . . ? C29 S31 S35 O30 -112.6(11) . . . . ? O34 S31 S35 O30 -51.5(14) . . . . ? C32 S31 S35 O30 -91.8(9) . . . . ? C33 S31 S35 O30 141(2) . . . . ? N27 S31 S35 C26 -100(3) . . . . ? C28 S31 S35 C26 125.8(13) . . . . ? C36 S31 S35 C26 118(2) . . . . ? O30 S31 S35 C26 -20.6(12) . . . . ? C29 S31 S35 C26 -133.2(11) . . . . ? O34 S31 S35 C26 -72.1(17) . . . . ? C32 S31 S35 C26 -112.4(13) . . . . ? C33 S31 S35 C26 120(3) . . . . ? N27 S31 S35 C37 -129(3) . . . . ? C28 S31 S35 C37 96.4(19) . . . . ? C36 S31 S35 C37 88.2(17) . . . . ? O30 S31 S35 C37 -50.0(14) . . . . ? C26 S31 S35 C37 -29.4(15) . . . . ? C29 S31 S35 C37 -162.6(15) . . . . ? O34 S31 S35 C37 -101.5(13) . . . . ? C32 S31 S35 C37 -141.8(14) . . . . ? C33 S31 S35 C37 91(3) . . . . ? N27 S31 S35 C36 143(4) . . . . ? C28 S31 S35 C36 8(3) . . . . ? O30 S31 S35 C36 -138(2) . . . . ? C26 S31 S35 C36 -118(2) . . . . ? C29 S31 S35 C36 109(2) . . . . ? O34 S31 S35 C36 170(3) . . . . ? C32 S31 S35 C36 130(2) . . . . ? C33 S31 S35 C36 3(3) . . . . ? N27 S31 S35 C32 13(3) . . . . ? C28 S31 S35 C32 -121.7(15) . . . . ? C36 S31 S35 C32 -130(2) . . . . ? O30 S31 S35 C32 91.8(9) . . . . ? C26 S31 S35 C32 112.4(13) . . . . ? C29 S31 S35 C32 -20.8(11) . . . . ? O34 S31 S35 C32 40.4(15) . . . . ? C33 S31 S35 C32 -127(2) . . . . ? N27 S31 S35 O25 -122(3) . . . . ? C28 S31 S35 O25 103.7(12) . . . . ? C36 S31 S35 O25 95(2) . . . . ? O30 S31 S35 O25 -42.7(10) . . . . ? C26 S31 S35 O25 -22.1(9) . . . . ? C29 S31 S35 O25 -155.4(9) . . . . ? O34 S31 S35 O25 -94.2(16) . . . . ? C32 S31 S35 O25 -134.6(11) . . . . ? C33 S31 S35 O25 98(2) . . . . ? C29 C32 S35 C33 14(3) . . . . ? O34 C32 S35 C33 -140(3) . . . . ? N27 C32 S35 C33 -54(2) . . . . ? S31 C32 S35 C33 -49.2(18) . . . . ? C29 C32 S35 N27 68(3) . . . . ? O34 C32 S35 N27 -86(3) . . . . ? S31 C32 S35 N27 4.4(11) . . . . ? C29 C32 S35 C28 23(3) . . . . ? O34 C32 S35 C28 -131(3) . . . . ? N27 C32 S35 C28 -45.3(13) . . . . ? S31 C32 S35 C28 -40.8(11) . . . . ? C29 C32 S35 O34 154(4) . . . . ? N27 C32 S35 O34 86(3) . . . . ? S31 C32 S35 O34 90(3) . . . . ? C29 C32 S35 O30 122(3) . . . . ? O34 C32 S35 O30 -32(3) . . . . ? N27 C32 S35 O30 53.6(15) . . . . ? S31 C32 S35 O30 58.0(7) . . . . ? C29 C32 S35 C26 109(3) . . . . ? O34 C32 S35 C26 -45(3) . . . . ? N27 C32 S35 C26 40.5(13) . . . . ? S31 C32 S35 C26 45.0(10) . . . . ? C29 C32 S35 C37 131(4) . . . . ? O34 C32 S35 C37 -23(4) . . . . ? N27 C32 S35 C37 63(3) . . . . ? S31 C32 S35 C37 67(3) . . . . ? C29 C32 S35 S31 64(3) . . . . ? O34 C32 S35 S31 -90(3) . . . . ? N27 C32 S35 S31 -4.4(11) . . . . ? C29 C32 S35 C36 29(3) . . . . ? O34 C32 S35 C36 -125(3) . . . . ? N27 C32 S35 C36 -39(2) . . . . ? S31 C32 S35 C36 -34.5(16) . . . . ? C29 C32 S35 O25 116(3) . . . . ? O34 C32 S35 O25 -39(3) . . . . ? N27 C32 S35 O25 47.4(16) . . . . ? S31 C32 S35 O25 51.9(11) . . . . ? C37 O25 S35 C33 -97(3) . . . . ? C26 O25 S35 C33 94.5(19) . . . . ? O30 O25 S35 C33 113.0(19) . . . . ? C37 O25 S35 N27 -175(3) . . . . ? C26 O25 S35 N27 16.2(13) . . . . ? O30 O25 S35 N27 34.7(13) . . . . ? C37 O25 S35 C28 -116(3) . . . . ? C26 O25 S35 C28 75.2(14) . . . . ? O30 O25 S35 C28 93.7(14) . . . . ? C37 O25 S35 O34 138(3) . . . . ? C26 O25 S35 O34 -31.0(17) . . . . ? O30 O25 S35 O34 -12.5(16) . . . . ? C37 O25 S35 O30 150(3) . . . . ? C26 O25 S35 O30 -18.5(15) . . . . ? C37 O25 S35 C26 169(3) . . . . ? O30 O25 S35 C26 18.5(15) . . . . ? C26 O25 S35 C37 -169(3) . . . . ? O30 O25 S35 C37 -150(3) . . . . ? C37 O25 S35 S31 -164(3) . . . . ? C26 O25 S35 S31 27.0(12) . . . . ? O30 O25 S35 S31 45.5(9) . . . . ? C37 O25 S35 C36 -117(3) . . . . ? C26 O25 S35 C36 74.2(18) . . . . ? O30 O25 S35 C36 92.7(16) . . . . ? C37 O25 S35 C32 158(3) . . . . ? C26 O25 S35 C32 -10.9(15) . . . . ? O30 O25 S35 C32 7.6(13) . . . . ? S31 C28 C36 C33 110(12) . . . . ? N27 C28 C36 C33 110(14) . . . . ? S35 C28 C36 C33 46(11) . . . . ? C33 C28 C36 S31 -110(12) . . . . ? N27 C28 C36 S31 0(3) . . . . ? S35 C28 C36 S31 -64(13) . . . . ? C33 C28 C36 N27 -110(14) . . . . ? S31 C28 C36 N27 0(3) . . . . ? S35 C28 C36 N27 -64(12) . . . . ? C33 C28 C36 S35 -46(11) . . . . ? S31 C28 C36 S35 64(13) . . . . ? N27 C28 C36 S35 64(12) . . . . ? S35 C33 C36 C28 -72(15) . . . . ? N27 C33 C36 C28 -58(13) . . . . ? S31 C33 C36 C28 -65(12) . . . . ? O30 C33 C36 C28 -91(13) . . . . ? C37 C33 C36 C28 -150(13) . . . . ? C26 C33 C36 C28 -101(13) . . . . ? C28 C33 C36 S31 65(13) . . . . ? S35 C33 C36 S31 -7(7) . . . . ? N27 C33 C36 S31 6.8(11) . . . . ? O30 C33 C36 S31 -25(2) . . . . ? C37 C33 C36 S31 -85(2) . . . . ? C26 C33 C36 S31 -36.1(16) . . . . ? C28 C33 C36 N27 58(13) . . . . ? S35 C33 C36 N27 -13(6) . . . . ? S31 C33 C36 N27 -6.8(11) . . . . ? O30 C33 C36 N27 -32.3(12) . . . . ? C37 C33 C36 N27 -92(2) . . . . ? C26 C33 C36 N27 -43.0(9) . . . . ? C28 C33 C36 S35 72(15) . . . . ? N27 C33 C36 S35 13(6) . . . . ? S31 C33 C36 S35 7(7) . . . . ? O30 C33 C36 S35 -19(5) . . . . ? C37 C33 C36 S35 -78(6) . . . . ? C26 C33 C36 S35 -30(6) . . . . ? N27 S31 C36 C28 -1(6) . . . . ? O30 S31 C36 C28 54(7) . . . . ? C26 S31 C36 C28 74(6) . . . . ? C29 S31 C36 C28 -60(6) . . . . ? O34 S31 C36 C28 11(7) . . . . ? C32 S31 C36 C28 -35(7) . . . . ? C33 S31 C36 C28 18(5) . . . . ? S35 S31 C36 C28 20(6) . . . . ? N27 S31 C36 C33 -18(3) . . . . ? C28 S31 C36 C33 -18(5) . . . . ? O30 S31 C36 C33 36(3) . . . . ? C26 S31 C36 C33 57(3) . . . . ? C29 S31 C36 C33 -77(3) . . . . ? O34 S31 C36 C33 -7(4) . . . . ? C32 S31 C36 C33 -53(3) . . . . ? S35 S31 C36 C33 2(2) . . . . ? C28 S31 C36 N27 1(6) . . . . ? O30 S31 C36 N27 54.6(18) . . . . ? C26 S31 C36 N27 75(2) . . . . ? C29 S31 C36 N27 -59.0(17) . . . . ? O34 S31 C36 N27 12(2) . . . . ? C32 S31 C36 N27 -34.8(18) . . . . ? C33 S31 C36 N27 18(3) . . . . ? S35 S31 C36 N27 20.2(19) . . . . ? N27 S31 C36 S35 -20.2(19) . . . . ? C28 S31 C36 S35 -20(6) . . . . ? O30 S31 C36 S35 34.4(16) . . . . ? C26 S31 C36 S35 54.7(14) . . . . ? C29 S31 C36 S35 -79.3(11) . . . . ? O34 S31 C36 S35 -9(2) . . . . ? C32 S31 C36 S35 -55.0(16) . . . . ? C33 S31 C36 S35 -2(2) . . . . ? S31 N27 C36 C28 179(8) . . . . ? O34 N27 C36 C28 26(10) . . . . ? O30 N27 C36 C28 84(8) . . . . ? C32 N27 C36 C28 -65(8) . . . . ? S35 N27 C36 C28 25(7) . . . . ? C26 N27 C36 C28 100(7) . . . . ? C33 N27 C36 C28 20(6) . . . . ? C29 N27 C36 C28 -84(7) . . . . ? S31 N27 C36 C33 159(3) . . . . ? O34 N27 C36 C33 6(6) . . . . ? O30 N27 C36 C33 64(3) . . . . ? C32 N27 C36 C33 -85(3) . . . . ? S35 N27 C36 C33 5(2) . . . . ? C28 N27 C36 C33 -20(6) . . . . ? C26 N27 C36 C33 79(3) . . . . ? C29 N27 C36 C33 -105(3) . . . . ? O34 N27 C36 S31 -153(5) . . . . ? O30 N27 C36 S31 -95(2) . . . . ? C32 N27 C36 S31 116(3) . . . . ? S35 N27 C36 S31 -154(2) . . . . ? C28 N27 C36 S31 -179(8) . . . . ? C26 N27 C36 S31 -80(2) . . . . ? C33 N27 C36 S31 -159(3) . . . . ? C29 N27 C36 S31 96(3) . . . . ? S31 N27 C36 S35 154(2) . . . . ? O34 N27 C36 S35 1(5) . . . . ? O30 N27 C36 S35 59.0(19) . . . . ? C32 N27 C36 S35 -90(3) . . . . ? C28 N27 C36 S35 -25(7) . . . . ? C26 N27 C36 S35 74.6(13) . . . . ? C33 N27 C36 S35 -5(2) . . . . ? C29 N27 C36 S35 -109.5(17) . . . . ? C33 S35 C36 C28 64(14) . . . . ? N27 S35 C36 C28 -99(14) . . . . ? O34 S35 C36 C28 -100(14) . . . . ? O30 S35 C36 C28 -140(14) . . . . ? C26 S35 C36 C28 -151(14) . . . . ? C37 S35 C36 C28 148(14) . . . . ? S31 S35 C36 C28 -108(14) . . . . ? C32 S35 C36 C28 -72(14) . . . . ? O25 S35 C36 C28 171(14) . . . . ? N27 S35 C36 C33 -164(7) . . . . ? C28 S35 C36 C33 -64(14) . . . . ? O34 S35 C36 C33 -164(7) . . . . ? O30 S35 C36 C33 156(7) . . . . ? C26 S35 C36 C33 145(7) . . . . ? C37 S35 C36 C33 83(7) . . . . ? S31 S35 C36 C33 -173(8) . . . . ? C32 S35 C36 C33 -136(7) . . . . ? O25 S35 C36 C33 107(7) . . . . ? C33 S35 C36 S31 173(8) . . . . ? N27 S35 C36 S31 9.1(9) . . . . ? C28 S35 C36 S31 108(14) . . . . ? O34 S35 C36 S31 8(2) . . . . ? O30 S35 C36 S31 -31.7(15) . . . . ? C26 S35 C36 S31 -42.6(14) . . . . ? C37 S35 C36 S31 -104(2) . . . . ? C32 S35 C36 S31 36.4(15) . . . . ? O25 S35 C36 S31 -80.2(15) . . . . ? C33 S35 C36 N27 164(7) . . . . ? C28 S35 C36 N27 99(14) . . . . ? O34 S35 C36 N27 -1(2) . . . . ? O30 S35 C36 N27 -40.8(14) . . . . ? C26 S35 C36 N27 -51.7(11) . . . . ? C37 S35 C36 N27 -113(2) . . . . ? S31 S35 C36 N27 -9.1(9) . . . . ? C32 S35 C36 N27 27.3(13) . . . . ? O25 S35 C36 N27 -89.3(14) . . . . ? C26 O25 C37 S35 11(3) . . . . ? O30 O25 C37 S35 22(2) . . . . ? O30 O25 C37 C26 10.9(15) . . . . ? S35 O25 C37 C26 -11(3) . . . . ? C26 O25 C37 C33 34(3) . . . . ? O30 O25 C37 C33 45(2) . . . . ? S35 O25 C37 C33 23.4(8) . . . . ? C33 S35 C37 O25 86(3) . . . . ? N27 S35 C37 O25 6(3) . . . . ? C28 S35 C37 O25 68(3) . . . . ? O34 S35 C37 O25 -45(3) . . . . ? O30 S35 C37 O25 -23(3) . . . . ? C26 S35 C37 O25 -8(2) . . . . ? S31 S35 C37 O25 16(3) . . . . ? C36 S35 C37 O25 65(3) . . . . ? C32 S35 C37 O25 -32(4) . . . . ? C33 S35 C37 C26 93.7(18) . . . . ? N27 S35 C37 C26 13.2(15) . . . . ? C28 S35 C37 C26 76.2(14) . . . . ? O34 S35 C37 C26 -37.3(18) . . . . ? O30 S35 C37 C26 -15.2(11) . . . . ? S31 S35 C37 C26 24.0(13) . . . . ? C36 S35 C37 C26 72.5(18) . . . . ? C32 S35 C37 C26 -24(3) . . . . ? O25 S35 C37 C26 8(2) . . . . ? N27 S35 C37 C33 -80.5(17) . . . . ? C28 S35 C37 C33 -17.6(14) . . . . ? O34 S35 C37 C33 -131(2) . . . . ? O30 S35 C37 C33 -109.0(18) . . . . ? C26 S35 C37 C33 -93.7(18) . . . . ? S31 S35 C37 C33 -69.7(14) . . . . ? C36 S35 C37 C33 -21.3(18) . . . . ? C32 S35 C37 C33 -118(3) . . . . ? O25 S35 C37 C33 -86(3) . . . . ? O30 C26 C37 O25 -148(4) . . . . ? N27 C26 C37 O25 154(3) . . . . ? S31 C26 C37 O25 134(3) . . . . ? O34 C26 C37 O25 -159(4) . . . . ? S35 C26 C37 O25 167(4) . . . . ? C33 C26 C37 O25 140(4) . . . . ? O30 C26 C37 S35 46(2) . . . . ? O25 C26 C37 S35 -167(4) . . . . ? N27 C26 C37 S35 -12.5(15) . . . . ? S31 C26 C37 S35 -33.3(17) . . . . ? O34 C26 C37 S35 34.0(12) . . . . ? C33 C26 C37 S35 -26.9(9) . . . . ? O30 C26 C37 C33 73(3) . . . . ? O25 C26 C37 C33 -140(4) . . . . ? N27 C26 C37 C33 14.4(17) . . . . ? S31 C26 C37 C33 -6.4(19) . . . . ? O34 C26 C37 C33 60.9(16) . . . . ? S35 C26 C37 C33 26.9(9) . . . . ? C28 C33 C37 O25 35(4) . . . . ? S35 C33 C37 O25 -94(3) . . . . ? C36 C33 C37 O25 44(3) . . . . ? N27 C33 C37 O25 -35(3) . . . . ? S31 C33 C37 O25 -17(3) . . . . ? O30 C33 C37 O25 -40(2) . . . . ? C26 C33 C37 O25 -22(2) . . . . ? C28 C33 C37 S35 130(3) . . . . ? C36 C33 C37 S35 138(3) . . . . ? N27 C33 C37 S35 59.0(17) . . . . ? S31 C33 C37 S35 77.1(16) . . . . ? O30 C33 C37 S35 54.6(15) . . . . ? C26 C33 C37 S35 72.2(17) . . . . ? C28 C33 C37 C26 57(3) . . . . ? S35 C33 C37 C26 -72.2(17) . . . . ? C36 C33 C37 C26 66(3) . . . . ? N27 C33 C37 C26 -13.2(16) . . . . ? S31 C33 C37 C26 4.9(14) . . . . ? O30 C33 C37 C26 -17.6(10) . . . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 1.722 _refine_diff_density_min -0.933 _refine_diff_density_rms 0.095