# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_section_title ;Carborane-Embedded Polythiophenes: New Thermally Resistant Conducting Polymers ; _publ_contact_author_name 'Prof. Maria da Graca Vicente' _publ_contact_author_email VICENTE@LSU.EDU loop_ _publ_author_name 'M.da Graca Vicente' 'Bruno Fabre' 'Frank R. Fronczek' 'Erhong Hao.' #===END # Attachment '1ortho.cif' data_Compound1ortho _database_code_depnum_ccdc_archive 'CCDC 650330' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_compound_source 'local laboratory' _chemical_formula_moiety 'C10 H16 B10 S2' _chemical_formula_sum 'C10 H16 B10 S2' _chemical_formula_weight 308.45 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' B B 0.0013 0.0007 '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_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' _symmetry_cell_setting Triclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.3905(12) _cell_length_b 12.330(2) _cell_length_c 12.5115(15) _cell_angle_alpha 81.871(7) _cell_angle_beta 89.204(7) _cell_angle_gamma 81.639(7) _cell_volume 1569.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 90 _cell_measurement_reflns_used 8510 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 30.8 _exptl_crystal_description 'plate fragment' _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 632 _exptl_absorpt_coefficient_mu 0.320 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.924 _exptl_absorpt_correction_T_max 0.963 _exptl_absorpt_process_details 'Denzo & Scalepack (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90 _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 'KappaCCD (with Oxford Cryostream)' _diffrn_measurement_method ' \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <2 _diffrn_reflns_number 40732 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_av_sigmaI/netI 0.0545 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.5 _diffrn_reflns_theta_max 30.9 _reflns_number_total 9669 _reflns_number_gt 7205 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 2000)' _computing_cell_refinement 'Denzo & Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo & Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 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^)+(0.0539P)^2^+0.9993P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9669 _refine_ls_number_parameters 414 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.074 _refine_ls_R_factor_gt 0.047 _refine_ls_wR_factor_ref 0.124 _refine_ls_wR_factor_gt 0.112 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.46659(4) 0.36817(4) 0.49018(4) 0.01958(10) Uani 1 1 d . . . S3 S 0.81922(4) 0.26224(4) 0.86862(4) 0.02282(11) Uani 1 1 d . . . C1 C 0.56652(18) 0.27618(17) 0.57725(14) 0.0226(4) Uani 1 1 d . . . H1 H 0.6032 0.2942 0.6404 0.027 Uiso 1 1 calc R . . C2 C 0.58788(17) 0.17405(16) 0.54611(15) 0.0213(4) Uani 1 1 d . . . H2 H 0.6416 0.1131 0.5857 0.026 Uiso 1 1 calc R . . C3 C 0.52249(15) 0.16632(14) 0.44868(12) 0.0126(3) Uani 1 1 d . . . H3 H 0.5268 0.1011 0.4156 0.015 Uiso 1 1 calc R . . C4 C 0.45035(15) 0.26974(14) 0.40846(13) 0.0133(3) Uani 1 1 d . . . C5 C 0.36323(15) 0.29368(13) 0.31313(12) 0.0121(3) Uani 1 1 d . A . C6 C 0.41672(15) 0.36380(13) 0.19357(12) 0.0122(3) Uani 1 1 d . A . C7 C 0.54737(16) 0.39844(14) 0.19075(13) 0.0141(3) Uani 1 1 d . . . S2 S 0.57421(7) 0.52204(5) 0.22917(6) 0.01856(16) Uani 0.908(2) 1 d P A 1 C8 C 0.6584(4) 0.3458(4) 0.1504(4) 0.0185(11) Uiso 0.908(2) 1 d P A 1 H8 H 0.6659 0.2759 0.1254 0.022 Uiso 0.908(2) 1 d PR A 1 S2A S 0.6756(10) 0.3320(10) 0.1462(8) 0.018(2) Uani 0.092(2) 1 d P A 2 C8A C 0.567(4) 0.500(3) 0.219(3) 0.0185(11) Uiso 0.092(2) 1 d P A 2 H8A H 0.5066 0.5537 0.2466 0.022 Uiso 0.092(2) 1 calc PR A 2 C9 C 0.76605(17) 0.40651(18) 0.15103(15) 0.0253(4) Uani 1 1 d . . . H9 H 0.8508 0.3820 0.1264 0.030 Uiso 1 1 calc R A 1 C10 C 0.73216(19) 0.50283(18) 0.19101(16) 0.0272(4) Uani 1 1 d . A . H10 H 0.7905 0.5542 0.1971 0.033 Uiso 1 1 calc R B 1 C11 C 0.66580(17) 0.22858(17) 0.87626(15) 0.0228(4) Uani 1 1 d . . . H11 H 0.5938 0.2724 0.9042 0.027 Uiso 1 1 calc R . . C12 C 0.65803(17) 0.13233(17) 0.83793(15) 0.0228(4) Uani 1 1 d . . . H12 H 0.5798 0.1011 0.8370 0.027 Uiso 1 1 calc R . . C13 C 0.77786(15) 0.08305(13) 0.79948(13) 0.0133(3) Uani 1 1 d . . . H13 H 0.7895 0.0160 0.7689 0.016 Uiso 1 1 calc R . . C14 C 0.87716(15) 0.14584(13) 0.81223(13) 0.0130(3) Uani 1 1 d . . . C15 C 1.01657(15) 0.11706(13) 0.78892(12) 0.0118(3) Uani 1 1 d . C . C16 C 1.07525(15) 0.17128(13) 0.66403(12) 0.0118(3) Uani 1 1 d . C . C17 C 0.98306(15) 0.24371(14) 0.58668(13) 0.0139(3) Uani 1 1 d . . . S4 S 0.94716(19) 0.38182(16) 0.58706(14) 0.0198(4) Uani 0.440(3) 1 d P C 1 C18 C 0.9231(9) 0.2122(7) 0.4974(7) 0.021(2) Uiso 0.440(3) 1 d P C 1 H18 H 0.9315 0.1390 0.4799 0.025 Uiso 0.440(3) 1 calc PR C 1 S4A S 0.91864(14) 0.19377(14) 0.48387(12) 0.0171(3) Uani 0.560(3) 1 d P C 2 C18A C 0.9428(7) 0.3569(5) 0.5839(6) 0.0177(15) Uiso 0.560(3) 1 d P C 2 H18A H 0.9652 0.4004 0.6358 0.021 Uiso 0.560(3) 1 calc PR C 2 C19 C 0.84303(19) 0.31369(18) 0.43355(15) 0.0265(4) Uani 1 1 d . . . H19 H 0.7930 0.3154 0.3702 0.032 Uiso 1 1 calc R C 1 C20 C 0.85720(19) 0.40009(17) 0.48447(18) 0.0293(4) Uani 1 1 d . C . H20 H 0.8131 0.4718 0.4586 0.035 Uiso 1 1 calc R D 1 B1 B 0.29640(17) 0.42865(15) 0.26894(15) 0.0138(3) Uani 1 1 d . . . H1B H 0.3110 0.4994 0.3124 0.017 Uiso 1 1 calc R A . B2 B 0.19860(18) 0.32657(16) 0.32363(16) 0.0156(3) Uani 1 1 d . A . H2B H 0.1461 0.3308 0.4020 0.019 Uiso 1 1 calc R . . B3 B 0.27067(18) 0.19842(16) 0.28359(15) 0.0153(3) Uani 1 1 d . . . H3B H 0.2658 0.1175 0.3358 0.018 Uiso 1 1 calc R A . B4 B 0.41124(19) 0.22322(15) 0.20530(14) 0.0140(3) Uani 1 1 d . A . H4B H 0.5005 0.1599 0.2073 0.017 Uiso 1 1 calc R . . B5 B 0.14778(18) 0.41968(16) 0.20445(16) 0.0163(4) Uani 1 1 d . A . H5B H 0.0612 0.4854 0.2045 0.020 Uiso 1 1 calc R . . B6 B 0.13245(19) 0.27597(17) 0.21301(16) 0.0174(4) Uani 1 1 d . A . H6B H 0.0354 0.2463 0.2182 0.021 Uiso 1 1 calc R . . B7 B 0.26505(19) 0.21142(16) 0.13991(15) 0.0164(4) Uani 1 1 d . A . H7B H 0.2563 0.1389 0.0972 0.020 Uiso 1 1 calc R . . B8 B 0.35836(18) 0.31508(16) 0.08544(15) 0.0149(3) Uani 1 1 d . . . H8B H 0.4111 0.3113 0.0071 0.018 Uiso 1 1 calc R A . B9 B 0.28727(18) 0.44313(16) 0.12542(15) 0.0148(3) Uani 1 1 d . A . H9B H 0.2932 0.5242 0.0738 0.018 Uiso 1 1 calc R . . B10 B 0.18624(19) 0.34798(17) 0.09088(16) 0.0167(4) Uani 1 1 d . A . H10B H 0.1243 0.3657 0.0162 0.020 Uiso 1 1 calc R . . B11 B 1.05640(18) 0.03298(15) 0.69083(15) 0.0138(3) Uani 1 1 d . . . H11B H 0.9824 -0.0037 0.6487 0.017 Uiso 1 1 calc R C . B12 B 1.09833(18) -0.01204(16) 0.82958(15) 0.0151(3) Uani 1 1 d . C . H12B H 1.0543 -0.0803 0.8787 0.018 Uiso 1 1 calc R . . B13 B 1.13311(18) 0.10555(17) 0.88576(15) 0.0155(3) Uani 1 1 d . . . H13B H 1.1120 0.1153 0.9722 0.019 Uiso 1 1 calc R C . B14 B 1.11252(17) 0.22068(16) 0.78025(15) 0.0139(3) Uani 1 1 d . C . H14B H 1.0749 0.3066 0.7964 0.017 Uiso 1 1 calc R . . B15 B 1.21374(18) -0.03808(16) 0.72687(16) 0.0165(4) Uani 1 1 d . C . H15B H 1.2460 -0.1241 0.7084 0.020 Uiso 1 1 calc R . . B16 B 1.26285(18) 0.00760(17) 0.84800(16) 0.0167(4) Uani 1 1 d . C . H16B H 1.3285 -0.0478 0.9095 0.020 Uiso 1 1 calc R . . B17 B 1.27054(18) 0.15281(17) 0.81801(16) 0.0170(4) Uani 1 1 d . C . H17B H 1.3405 0.1938 0.8602 0.020 Uiso 1 1 calc R . . B18 B 1.23126(17) 0.19526(16) 0.67917(15) 0.0156(4) Uani 1 1 d . . . H18B H 1.2749 0.2638 0.6300 0.019 Uiso 1 1 calc R C . B19 B 1.19610(17) 0.07763(16) 0.62294(15) 0.0150(3) Uani 1 1 d . C . H19B H 1.2164 0.0683 0.5363 0.018 Uiso 1 1 calc R . . B20 B 1.32229(18) 0.06243(17) 0.72106(16) 0.0170(4) Uani 1 1 d . C . H20B H 1.4272 0.0425 0.6995 0.020 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 S1 0.0239(2) 0.0203(2) 0.0165(2) -0.00497(16) -0.00103(16) -0.00715(17) S3 0.0183(2) 0.0222(2) 0.0296(2) -0.01144(19) 0.00750(17) -0.00141(17) C1 0.0225(9) 0.0329(10) 0.0142(8) -0.0016(7) -0.0029(6) -0.0113(8) C2 0.0181(8) 0.0264(9) 0.0176(8) 0.0043(7) -0.0017(6) -0.0036(7) C3 0.0119(7) 0.0190(8) 0.0078(7) -0.0022(6) 0.0004(5) -0.0053(6) C4 0.0148(7) 0.0154(7) 0.0112(7) -0.0036(6) 0.0021(5) -0.0060(6) C5 0.0138(7) 0.0124(7) 0.0108(7) -0.0021(6) 0.0012(5) -0.0039(6) C6 0.0128(7) 0.0123(7) 0.0114(7) -0.0018(6) 0.0010(5) -0.0020(6) C7 0.0141(7) 0.0159(7) 0.0122(7) 0.0004(6) -0.0006(6) -0.0039(6) S2 0.0178(2) 0.0153(3) 0.0239(3) -0.0019(2) 0.0002(2) -0.0074(2) S2A 0.010(3) 0.026(4) 0.011(3) 0.003(2) 0.002(2) 0.010(3) C9 0.0131(8) 0.0419(12) 0.0174(8) 0.0077(8) 0.0001(6) -0.0041(8) C10 0.0231(9) 0.0344(11) 0.0235(9) 0.0101(8) -0.0059(7) -0.0159(8) C11 0.0136(8) 0.0325(10) 0.0183(8) 0.0009(7) 0.0043(6) 0.0053(7) C12 0.0117(7) 0.0364(11) 0.0195(9) 0.0018(8) -0.0001(6) -0.0060(7) C13 0.0130(7) 0.0139(7) 0.0133(7) -0.0021(6) 0.0022(5) -0.0024(6) C14 0.0129(7) 0.0146(7) 0.0110(7) -0.0016(6) 0.0017(5) -0.0005(6) C15 0.0121(7) 0.0131(7) 0.0107(7) -0.0023(6) 0.0015(5) -0.0026(6) C16 0.0114(7) 0.0129(7) 0.0111(7) -0.0017(6) 0.0023(5) -0.0017(6) C17 0.0127(7) 0.0152(7) 0.0132(7) -0.0003(6) 0.0025(6) -0.0017(6) S4 0.0263(7) 0.0126(7) 0.0186(6) -0.0005(6) -0.0009(4) 0.0019(6) S4A 0.0188(5) 0.0187(6) 0.0134(5) -0.0019(4) -0.0048(3) -0.0018(4) C19 0.0218(9) 0.0393(11) 0.0174(9) 0.0042(8) -0.0033(7) -0.0086(8) C20 0.0197(9) 0.0204(9) 0.0425(12) 0.0055(8) 0.0049(8) 0.0045(7) B1 0.0127(8) 0.0138(8) 0.0148(8) -0.0025(7) 0.0009(6) -0.0012(7) B2 0.0135(8) 0.0180(9) 0.0167(9) -0.0042(7) 0.0031(6) -0.0049(7) B3 0.0177(8) 0.0150(8) 0.0146(8) -0.0029(7) 0.0000(7) -0.0063(7) B4 0.0189(8) 0.0130(8) 0.0109(8) -0.0034(6) 0.0011(6) -0.0037(7) B5 0.0132(8) 0.0178(9) 0.0180(9) -0.0032(7) 0.0000(7) -0.0016(7) B6 0.0167(8) 0.0202(9) 0.0166(9) -0.0028(7) -0.0023(7) -0.0062(7) B7 0.0197(9) 0.0172(9) 0.0138(8) -0.0034(7) -0.0025(7) -0.0060(7) B8 0.0175(8) 0.0169(8) 0.0100(8) -0.0019(7) -0.0009(6) -0.0018(7) B9 0.0132(8) 0.0146(8) 0.0155(8) -0.0005(7) -0.0016(6) -0.0002(7) B10 0.0160(8) 0.0192(9) 0.0154(9) -0.0015(7) -0.0021(7) -0.0050(7) B11 0.0153(8) 0.0114(8) 0.0144(8) -0.0021(6) 0.0011(6) -0.0012(7) B12 0.0153(8) 0.0144(8) 0.0141(8) 0.0002(7) 0.0009(6) 0.0002(7) B13 0.0136(8) 0.0210(9) 0.0124(8) -0.0028(7) -0.0016(6) -0.0031(7) B14 0.0117(8) 0.0154(8) 0.0159(8) -0.0040(7) 0.0008(6) -0.0046(7) B15 0.0158(8) 0.0156(8) 0.0168(9) -0.0012(7) 0.0015(7) 0.0011(7) B16 0.0129(8) 0.0207(9) 0.0151(9) -0.0007(7) -0.0009(6) 0.0003(7) B17 0.0115(8) 0.0223(9) 0.0177(9) -0.0036(7) -0.0006(7) -0.0035(7) B18 0.0113(8) 0.0189(9) 0.0175(9) -0.0029(7) 0.0030(6) -0.0052(7) B19 0.0130(8) 0.0172(9) 0.0142(8) -0.0037(7) 0.0032(6) 0.0007(7) B20 0.0126(8) 0.0213(9) 0.0162(9) -0.0014(7) 0.0012(7) -0.0004(7) _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 C1 1.700(2) . ? S1 C4 1.7211(16) . ? S3 C11 1.7029(19) . ? S3 C14 1.7157(17) . ? C1 C2 1.357(3) . ? C1 H1 0.9500 . ? C2 C3 1.425(2) . ? C2 H2 0.9500 . ? C3 C4 1.411(2) . ? C3 H3 0.9500 . ? C4 C5 1.477(2) . ? C5 B3 1.704(2) . ? C5 B2 1.707(2) . ? C5 B1 1.724(2) . ? C5 B4 1.735(2) . ? C5 C6 1.745(2) . ? C6 C7 1.480(2) . ? C6 B9 1.705(2) . ? C6 B8 1.708(2) . ? C6 B1 1.727(2) . ? C6 B4 1.728(2) . ? C7 C8 1.366(5) . ? C7 C8A 1.39(3) . ? C7 S2A 1.596(11) . ? C7 S2 1.7223(17) . ? S2 C10 1.696(2) . ? C8 C9 1.434(5) . ? C8 H8 0.9500 . ? S2A C9 1.414(12) . ? S2A H8 0.7930 . ? C8A C10 1.75(4) . ? C8A H8A 0.9500 . ? C9 C10 1.351(3) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.355(3) . ? C11 H11 0.9500 . ? C12 C13 1.413(2) . ? C12 H12 0.9500 . ? C13 C14 1.400(2) . ? C13 H13 0.9500 . ? C14 C15 1.476(2) . ? C15 B13 1.702(2) . ? C15 B12 1.704(2) . ? C15 B14 1.722(2) . ? C15 B11 1.724(2) . ? C15 C16 1.748(2) . ? C16 C17 1.478(2) . ? C16 B19 1.704(2) . ? C16 B18 1.707(2) . ? C16 B14 1.723(2) . ? C16 B11 1.730(2) . ? C17 C18A 1.393(6) . ? C17 C18 1.414(8) . ? C17 S4A 1.688(2) . ? C17 S4 1.690(3) . ? S4 C20 1.569(3) . ? C18 C19 1.526(10) . ? C18 H18 0.9500 . ? S4A C19 1.616(3) . ? C18A C20 1.526(7) . ? C18A H18A 0.9500 . ? C19 C20 1.343(3) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? B1 B5 1.777(3) . ? B1 B9 1.782(3) . ? B1 B2 1.787(3) . ? B1 H1B 1.1200 . ? B2 B6 1.781(3) . ? B2 B3 1.783(3) . ? B2 B5 1.784(3) . ? B2 H2B 1.1200 . ? B3 B6 1.776(3) . ? B3 B7 1.783(3) . ? B3 B4 1.787(3) . ? B3 H3B 1.1200 . ? B4 B7 1.769(3) . ? B4 B8 1.788(3) . ? B4 H4B 1.1200 . ? B5 B9 1.779(3) . ? B5 B10 1.788(3) . ? B5 B6 1.790(3) . ? B5 H5B 1.1200 . ? B6 B10 1.781(3) . ? B6 B7 1.795(3) . ? B6 H6B 1.1200 . ? B7 B8 1.770(3) . ? B7 B10 1.790(3) . ? B7 H7B 1.1200 . ? B8 B10 1.778(3) . ? B8 B9 1.778(3) . ? B8 H8B 1.1200 . ? B9 B10 1.783(3) . ? B9 H9B 1.1200 . ? B10 H10B 1.1200 . ? B11 B15 1.771(3) . ? B11 B12 1.786(3) . ? B11 B19 1.788(3) . ? B11 H11B 1.1200 . ? B12 B15 1.776(3) . ? B12 B13 1.782(3) . ? B12 B16 1.784(3) . ? B12 H12B 1.1200 . ? B13 B17 1.779(3) . ? B13 B16 1.780(3) . ? B13 B14 1.787(3) . ? B13 H13B 1.1200 . ? B14 B17 1.769(3) . ? B14 B18 1.782(3) . ? B14 H14B 1.1200 . ? B15 B19 1.779(3) . ? B15 B20 1.787(3) . ? B15 B16 1.795(3) . ? B15 H15B 1.1200 . ? B16 B20 1.775(3) . ? B16 B17 1.790(3) . ? B16 H16B 1.1200 . ? B17 B18 1.777(3) . ? B17 B20 1.787(3) . ? B17 H17B 1.1200 . ? B18 B20 1.781(3) . ? B18 B19 1.784(3) . ? B18 H18B 1.1200 . ? B19 B20 1.780(3) . ? B19 H19B 1.1200 . ? B20 H20B 1.1200 . ? 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 S1 C4 92.12(9) . . ? C11 S3 C14 91.90(9) . . ? C2 C1 S1 112.25(14) . . ? C2 C1 H1 123.9 . . ? S1 C1 H1 123.9 . . ? C1 C2 C3 114.03(16) . . ? C1 C2 H2 123.0 . . ? C3 C2 H2 123.0 . . ? C4 C3 C2 110.06(15) . . ? C4 C3 H3 125.0 . . ? C2 C3 H3 125.0 . . ? C3 C4 C5 126.42(14) . . ? C3 C4 S1 111.53(12) . . ? C5 C4 S1 121.92(12) . . ? C4 C5 B3 120.61(13) . . ? C4 C5 B2 122.33(13) . . ? B3 C5 B2 63.01(11) . . ? C4 C5 B1 119.28(13) . . ? B3 C5 B1 113.70(13) . . ? B2 C5 B1 62.78(10) . . ? C4 C5 B4 116.30(13) . . ? B3 C5 B4 62.59(10) . . ? B2 C5 B4 113.85(13) . . ? B1 C5 B4 111.12(12) . . ? C4 C5 C6 118.95(12) . . ? B3 C5 C6 109.50(12) . . ? B2 C5 C6 109.86(12) . . ? B1 C5 C6 59.70(9) . . ? B4 C5 C6 59.54(9) . . ? C7 C6 B9 122.09(13) . . ? C7 C6 B8 120.75(13) . . ? B9 C6 B8 62.81(11) . . ? C7 C6 B1 118.97(13) . . ? B9 C6 B1 62.55(10) . . ? B8 C6 B1 113.51(12) . . ? C7 C6 B4 116.68(13) . . ? B9 C6 B4 113.74(12) . . ? B8 C6 B4 62.69(10) . . ? B1 C6 B4 111.34(12) . . ? C7 C6 C5 119.17(13) . . ? B9 C6 C5 109.52(12) . . ? B8 C6 C5 109.74(12) . . ? B1 C6 C5 59.54(10) . . ? B4 C6 C5 59.95(9) . . ? C8 C7 C8A 110.9(17) . . ? C8 C7 C6 126.9(3) . . ? C8A C7 C6 121.9(17) . . ? C8 C7 S2A 2.5(6) . . ? C8A C7 S2A 112.8(17) . . ? C6 C7 S2A 125.1(4) . . ? C8 C7 S2 110.6(2) . . ? C8A C7 S2 1.6(16) . . ? C6 C7 S2 122.28(12) . . ? S2A C7 S2 112.5(4) . . ? C10 S2 C7 92.19(10) . . ? C7 C8 C9 112.8(4) . . ? C7 C8 H8 124.7 . . ? C9 C8 H8 122.5 . . ? C9 S2A C7 101.4(7) . . ? C7 C8A C10 103(2) . . ? C7 C8A H8A 128.5 . . ? C10 C8A H8A 128.5 . . ? C10 C9 S2A 121.1(5) . . ? C10 C9 C8 111.7(2) . . ? C10 C9 H9 124.2 . . ? S2A C9 H9 114.7 . . ? C8 C9 H9 124.2 . . ? C9 C10 S2 112.74(14) . . ? C9 C10 C8A 101.7(11) . . ? C9 C10 H10 123.6 . . ? S2 C10 H10 123.6 . . ? C12 C11 S3 112.37(13) . . ? C12 C11 H11 123.8 . . ? S3 C11 H11 123.8 . . ? C11 C12 C13 113.32(16) . . ? C11 C12 H12 123.3 . . ? C13 C12 H12 123.3 . . ? C14 C13 C12 111.21(15) . . ? C14 C13 H13 124.4 . . ? C12 C13 H13 124.4 . . ? C13 C14 C15 126.96(15) . . ? C13 C14 S3 111.19(12) . . ? C15 C14 S3 121.74(12) . . ? C14 C15 B13 121.80(13) . . ? C14 C15 B12 121.53(13) . . ? B13 C15 B12 63.08(11) . . ? C14 C15 B14 117.84(13) . . ? B13 C15 B14 62.91(11) . . ? B12 C15 B14 113.98(12) . . ? C14 C15 B11 117.22(13) . . ? B13 C15 B11 114.06(13) . . ? B12 C15 B11 62.79(10) . . ? B14 C15 B11 111.23(12) . . ? C14 C15 C16 118.42(13) . . ? B13 C15 C16 109.94(12) . . ? B12 C15 C16 109.90(12) . . ? B14 C15 C16 59.54(9) . . ? B11 C15 C16 59.74(9) . . ? C17 C16 B19 121.87(13) . . ? C17 C16 B18 122.17(13) . . ? B19 C16 B18 63.06(11) . . ? C17 C16 B14 117.93(13) . . ? B19 C16 B14 113.64(12) . . ? B18 C16 B14 62.59(10) . . ? C17 C16 B11 117.33(13) . . ? B19 C16 B11 62.77(10) . . ? B18 C16 B11 113.83(13) . . ? B14 C16 B11 110.91(12) . . ? C17 C16 C15 118.55(12) . . ? B19 C16 C15 109.45(12) . . ? B18 C16 C15 109.43(12) . . ? B14 C16 C15 59.48(9) . . ? B11 C16 C15 59.43(9) . . ? C18A C17 C18 106.4(5) . . ? C18A C17 C16 127.1(3) . . ? C18 C17 C16 126.4(4) . . ? C18A C17 S4A 111.9(3) . . ? C16 C17 S4A 120.95(13) . . ? C18 C17 S4 110.4(4) . . ? C16 C17 S4 123.00(14) . . ? S4A C17 S4 115.78(12) . . ? C20 S4 C17 93.89(14) . . ? C17 C18 C19 109.6(5) . . ? C17 C18 H18 125.2 . . ? C19 C18 H18 125.2 . . ? C17 C18A C20 109.4(4) . . ? C17 C18A H18A 125.3 . . ? C20 C18A H18A 125.3 . . ? C20 C19 C18 106.5(3) . . ? C20 C19 S4A 117.39(17) . . ? C20 C19 H19 126.7 . . ? C18 C19 H19 126.7 . . ? S4A C19 H19 115.9 . . ? C19 C20 C18A 108.0(3) . . ? C19 C20 S4 119.56(18) . . ? C19 C20 H20 120.2 . . ? C18A C20 H20 131.7 . . ? S4 C20 H20 120.2 . . ? C5 B1 C6 60.76(9) . . ? C5 B1 B5 105.35(13) . . ? C6 B1 B5 105.31(13) . . ? C5 B1 B9 106.97(12) . . ? C6 B1 B9 58.12(10) . . ? B5 B1 B9 59.97(10) . . ? C5 B1 B2 58.16(10) . . ? C6 B1 B2 107.04(13) . . ? B5 B1 B2 60.06(11) . . ? B9 B1 B2 108.40(13) . . ? C5 B1 H1B 122.9 . . ? C6 B1 H1B 122.9 . . ? B5 B1 H1B 123.2 . . ? B9 B1 H1B 121.9 . . ? B2 B1 H1B 121.8 . . ? C5 B2 B6 105.18(13) . . ? C5 B2 B3 58.39(10) . . ? B6 B2 B3 59.78(11) . . ? C5 B2 B5 105.75(13) . . ? B6 B2 B5 60.29(11) . . ? B3 B2 B5 107.88(13) . . ? C5 B2 B1 59.06(10) . . ? B6 B2 B1 107.43(13) . . ? B3 B2 B1 107.00(13) . . ? B5 B2 B1 59.68(10) . . ? C5 B2 H2B 124.1 . . ? B6 B2 H2B 122.3 . . ? B3 B2 H2B 122.1 . . ? B5 B2 H2B 122.0 . . ? B1 B2 H2B 122.1 . . ? C5 B3 B6 105.57(13) . . ? C5 B3 B2 58.60(10) . . ? B6 B3 B2 60.07(11) . . ? C5 B3 B7 105.94(13) . . ? B6 B3 B7 60.56(11) . . ? B2 B3 B7 108.46(14) . . ? C5 B3 B4 59.57(10) . . ? B6 B3 B4 107.81(13) . . ? B2 B3 B4 107.85(13) . . ? B7 B3 B4 59.42(10) . . ? C5 B3 H3B 123.8 . . ? B6 B3 H3B 122.1 . . ? B2 B3 H3B 121.6 . . ? B7 B3 H3B 121.9 . . ? B4 B3 H3B 121.7 . . ? C6 B4 C5 60.51(9) . . ? C6 B4 B7 105.13(13) . . ? C5 B4 B7 105.20(13) . . ? C6 B4 B3 106.51(13) . . ? C5 B4 B3 57.84(10) . . ? B7 B4 B3 60.19(11) . . ? C6 B4 B8 58.11(10) . . ? C5 B4 B8 106.57(13) . . ? B7 B4 B8 59.69(11) . . ? B3 B4 B8 107.95(13) . . ? C6 B4 H4B 123.1 . . ? C5 B4 H4B 123.1 . . ? B7 B4 H4B 123.2 . . ? B3 B4 H4B 122.1 . . ? B8 B4 H4B 122.2 . . ? B1 B5 B9 60.14(10) . . ? B1 B5 B2 60.26(10) . . ? B9 B5 B2 108.69(13) . . ? B1 B5 B10 107.74(13) . . ? B9 B5 B10 59.99(11) . . ? B2 B5 B10 107.99(14) . . ? B1 B5 B6 107.49(13) . . ? B9 B5 B6 107.79(13) . . ? B2 B5 B6 59.78(11) . . ? B10 B5 B6 59.71(11) . . ? B1 B5 H5B 121.9 . . ? B9 B5 H5B 121.4 . . ? B2 B5 H5B 121.4 . . ? B10 B5 H5B 121.9 . . ? B6 B5 H5B 122.2 . . ? B3 B6 B2 60.15(11) . . ? B3 B6 B10 108.32(13) . . ? B2 B6 B10 108.42(13) . . ? B3 B6 B5 107.89(13) . . ? B2 B6 B5 59.93(11) . . ? B10 B6 B5 60.09(11) . . ? B3 B6 B7 59.92(11) . . ? B2 B6 B7 108.02(13) . . ? B10 B6 B7 60.06(11) . . ? B5 B6 B7 107.71(13) . . ? B3 B6 H6B 121.6 . . ? B2 B6 H6B 121.5 . . ? B10 B6 H6B 121.4 . . ? B5 B6 H6B 121.9 . . ? B7 B6 H6B 121.9 . . ? B4 B7 B8 60.66(10) . . ? B4 B7 B3 60.39(10) . . ? B8 B7 B3 108.87(13) . . ? B4 B7 B10 108.15(13) . . ? B8 B7 B10 59.92(11) . . ? B3 B7 B10 107.62(13) . . ? B4 B7 B6 107.74(13) . . ? B8 B7 B6 107.81(13) . . ? B3 B7 B6 59.52(11) . . ? B10 B7 B6 59.60(11) . . ? B4 B7 H7B 121.4 . . ? B8 B7 H7B 121.2 . . ? B3 B7 H7B 121.6 . . ? B10 B7 H7B 122.0 . . ? B6 B7 H7B 122.3 . . ? C6 B8 B7 105.94(12) . . ? C6 B8 B10 105.65(13) . . ? B7 B8 B10 60.58(11) . . ? C6 B8 B9 58.51(10) . . ? B7 B8 B9 108.49(13) . . ? B10 B8 B9 60.19(11) . . ? C6 B8 B4 59.20(10) . . ? B7 B8 B4 59.64(10) . . ? B10 B8 B4 107.86(13) . . ? B9 B8 B4 107.45(13) . . ? C6 B8 H8B 123.9 . . ? B7 B8 H8B 121.8 . . ? B10 B8 H8B 121.9 . . ? B9 B8 H8B 121.7 . . ? B4 B8 H8B 121.9 . . ? C6 B9 B8 58.68(10) . . ? C6 B9 B5 106.17(13) . . ? B8 B9 B5 108.18(13) . . ? C6 B9 B1 59.32(10) . . ? B8 B9 B1 107.59(13) . . ? B5 B9 B1 59.88(10) . . ? C6 B9 B10 105.56(13) . . ? B8 B9 B10 59.90(11) . . ? B5 B9 B10 60.27(11) . . ? B1 B9 B10 107.75(13) . . ? C6 B9 H9B 123.8 . . ? B8 B9 H9B 121.8 . . ? B5 B9 H9B 121.8 . . ? B1 B9 H9B 121.8 . . ? B10 B9 H9B 122.2 . . ? B8 B10 B6 108.06(14) . . ? B8 B10 B9 59.92(10) . . ? B6 B10 B9 107.99(13) . . ? B8 B10 B5 107.78(13) . . ? B6 B10 B5 60.20(11) . . ? B9 B10 B5 59.74(10) . . ? B8 B10 B7 59.50(11) . . ? B6 B10 B7 60.34(11) . . ? B9 B10 B7 107.42(13) . . ? B5 B10 B7 108.02(13) . . ? B8 B10 H10B 121.9 . . ? B6 B10 H10B 121.4 . . ? B9 B10 H10B 122.0 . . ? B5 B10 H10B 121.7 . . ? B7 B10 H10B 121.9 . . ? C15 B11 C16 60.82(9) . . ? C15 B11 B15 105.06(13) . . ? C16 B11 B15 105.16(13) . . ? C15 B11 B12 58.05(10) . . ? C16 B11 B12 107.01(13) . . ? B15 B11 B12 59.91(11) . . ? C15 B11 B19 106.71(12) . . ? C16 B11 B19 57.91(10) . . ? B15 B11 B19 59.99(11) . . ? B12 B11 B19 108.22(13) . . ? C15 B11 H11B 123.0 . . ? C16 B11 H11B 122.9 . . ? B15 B11 H11B 123.3 . . ? B12 B11 H11B 121.9 . . ? B19 B11 H11B 122.1 . . ? C15 B12 B15 105.69(13) . . ? C15 B12 B13 58.41(10) . . ? B15 B12 B13 108.22(13) . . ? C15 B12 B16 105.24(13) . . ? B15 B12 B16 60.55(11) . . ? B13 B12 B16 59.91(11) . . ? C15 B12 B11 59.16(10) . . ? B15 B12 B11 59.62(10) . . ? B13 B12 B11 107.36(13) . . ? B16 B12 B11 107.76(13) . . ? C15 B12 H12B 124.2 . . ? B15 B12 H12B 121.9 . . ? B13 B12 H12B 121.9 . . ? B16 B12 H12B 122.2 . . ? B11 B12 H12B 121.9 . . ? C15 B13 B17 105.69(13) . . ? C15 B13 B16 105.47(13) . . ? B17 B13 B16 60.38(11) . . ? C15 B13 B12 58.52(10) . . ? B17 B13 B12 108.21(13) . . ? B16 B13 B12 60.10(11) . . ? C15 B13 B14 59.10(10) . . ? B17 B13 B14 59.48(11) . . ? B16 B13 B14 107.49(13) . . ? B12 B13 B14 107.25(13) . . ? C15 B13 H13B 124.0 . . ? B17 B13 H13B 122.0 . . ? B16 B13 H13B 122.1 . . ? B12 B13 H13B 121.8 . . ? B14 B13 H13B 122.1 . . ? C15 B14 C16 60.99(9) . . ? C15 B14 B17 105.28(13) . . ? C16 B14 B17 105.52(13) . . ? C15 B14 B18 107.20(13) . . ? C16 B14 B18 58.26(10) . . ? B17 B14 B18 60.06(11) . . ? C15 B14 B13 57.99(10) . . ? C16 B14 B13 107.19(13) . . ? B17 B14 B13 60.05(11) . . ? B18 B14 B13 108.51(13) . . ? C15 B14 H14B 122.9 . . ? C16 B14 H14B 122.7 . . ? B17 B14 H14B 123.2 . . ? B18 B14 H14B 121.8 . . ? B13 B14 H14B 121.9 . . ? B11 B15 B12 60.47(10) . . ? B11 B15 B19 60.49(10) . . ? B12 B15 B19 109.06(13) . . ? B11 B15 B20 107.85(13) . . ? B12 B15 B20 107.77(14) . . ? B19 B15 B20 59.90(11) . . ? B11 B15 B16 107.94(13) . . ? B12 B15 B16 59.93(11) . . ? B19 B15 B16 107.89(14) . . ? B20 B15 B16 59.43(11) . . ? B11 B15 H15B 121.5 . . ? B12 B15 H15B 121.3 . . ? B19 B15 H15B 121.2 . . ? B20 B15 H15B 122.2 . . ? B16 B15 H15B 122.1 . . ? B20 B16 B13 108.12(14) . . ? B20 B16 B12 107.94(13) . . ? B13 B16 B12 59.99(10) . . ? B20 B16 B17 60.15(11) . . ? B13 B16 B17 59.79(11) . . ? B12 B16 B17 107.66(13) . . ? B20 B16 B15 60.06(11) . . ? B13 B16 B15 107.46(13) . . ? B12 B16 B15 59.52(10) . . ? B17 B16 B15 107.63(13) . . ? B20 B16 H16B 121.5 . . ? B13 B16 H16B 121.8 . . ? B12 B16 H16B 121.9 . . ? B17 B16 H16B 121.9 . . ? B15 B16 H16B 122.1 . . ? B14 B17 B18 60.34(11) . . ? B14 B17 B13 60.47(11) . . ? B18 B17 B13 109.07(13) . . ? B14 B17 B20 107.60(13) . . ? B18 B17 B20 59.97(11) . . ? B13 B17 B20 107.65(14) . . ? B14 B17 B16 107.85(13) . . ? B18 B17 B16 108.11(13) . . ? B13 B17 B16 59.84(11) . . ? B20 B17 B16 59.52(11) . . ? B14 B17 H17B 121.7 . . ? B18 B17 H17B 121.1 . . ? B13 B17 H17B 121.3 . . ? B20 B17 H17B 122.3 . . ? B16 B17 H17B 122.0 . . ? C16 B18 B17 105.85(12) . . ? C16 B18 B20 105.16(13) . . ? B17 B18 B20 60.28(11) . . ? C16 B18 B14 59.14(10) . . ? B17 B18 B14 59.60(10) . . ? B20 B18 B14 107.27(13) . . ? C16 B18 B19 58.37(10) . . ? B17 B18 B19 108.15(14) . . ? B20 B18 B19 59.92(11) . . ? B14 B18 B19 107.10(12) . . ? C16 B18 H18B 124.0 . . ? B17 B18 H18B 121.9 . . ? B20 B18 H18B 122.4 . . ? B14 B18 H18B 122.1 . . ? B19 B18 H18B 121.9 . . ? C16 B19 B15 105.90(13) . . ? C16 B19 B20 105.34(13) . . ? B15 B19 B20 60.25(11) . . ? C16 B19 B18 58.57(10) . . ? B15 B19 B18 108.20(13) . . ? B20 B19 B18 59.96(11) . . ? C16 B19 B11 59.33(10) . . ? B15 B19 B11 59.52(10) . . ? B20 B19 B11 107.36(13) . . ? B18 B19 B11 107.46(12) . . ? C16 B19 H19B 123.9 . . ? B15 B19 H19B 121.9 . . ? B20 B19 H19B 122.4 . . ? B18 B19 H19B 121.8 . . ? B11 B19 H19B 122.0 . . ? B16 B20 B19 108.70(13) . . ? B16 B20 B18 108.59(13) . . ? B19 B20 B18 60.12(11) . . ? B16 B20 B15 60.51(11) . . ? B19 B20 B15 59.84(11) . . ? B18 B20 B15 108.00(13) . . ? B16 B20 B17 60.33(11) . . ? B19 B20 B17 107.88(13) . . ? B18 B20 B17 59.75(11) . . ? B15 B20 B17 108.12(13) . . ? B16 B20 H20B 121.0 . . ? B19 B20 H20B 121.6 . . ? B18 B20 H20B 121.7 . . ? B15 B20 H20B 121.7 . . ? B17 B20 H20B 121.8 . . ? 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 C4 S1 C1 C2 0.16(15) . . . . ? S1 C1 C2 C3 -0.1(2) . . . . ? C1 C2 C3 C4 0.0(2) . . . . ? C2 C3 C4 C5 -175.92(15) . . . . ? C2 C3 C4 S1 0.11(17) . . . . ? C1 S1 C4 C3 -0.15(13) . . . . ? C1 S1 C4 C5 176.08(14) . . . . ? C3 C4 C5 B3 36.4(2) . . . . ? S1 C4 C5 B3 -139.25(13) . . . . ? C3 C4 C5 B2 111.94(18) . . . . ? S1 C4 C5 B2 -63.70(19) . . . . ? C3 C4 C5 B1 -173.47(14) . . . . ? S1 C4 C5 B1 10.89(19) . . . . ? C3 C4 C5 B4 -35.9(2) . . . . ? S1 C4 C5 B4 148.46(12) . . . . ? C3 C4 C5 C6 -104.01(18) . . . . ? S1 C4 C5 C6 80.35(16) . . . . ? C4 C5 C6 C7 -0.5(2) . . . . ? B3 C5 C6 C7 -144.95(14) . . . . ? B2 C5 C6 C7 147.63(14) . . . . ? B1 C5 C6 C7 108.38(16) . . . . ? B4 C5 C6 C7 -105.73(16) . . . . ? C4 C5 C6 B9 -148.04(14) . . . . ? B3 C5 C6 B9 67.55(15) . . . . ? B2 C5 C6 B9 0.13(16) . . . . ? B1 C5 C6 B9 -39.13(12) . . . . ? B4 C5 C6 B9 106.76(14) . . . . ? C4 C5 C6 B8 144.78(14) . . . . ? B3 C5 C6 B8 0.37(16) . . . . ? B2 C5 C6 B8 -67.05(15) . . . . ? B1 C5 C6 B8 -106.30(13) . . . . ? B4 C5 C6 B8 39.59(12) . . . . ? C4 C5 C6 B1 -108.91(15) . . . . ? B3 C5 C6 B1 106.68(14) . . . . ? B2 C5 C6 B1 39.25(12) . . . . ? B4 C5 C6 B1 145.89(13) . . . . ? C4 C5 C6 B4 105.20(16) . . . . ? B3 C5 C6 B4 -39.21(12) . . . . ? B2 C5 C6 B4 -106.63(14) . . . . ? B1 C5 C6 B4 -145.89(13) . . . . ? B9 C6 C7 C8 -117.1(3) . . . . ? B8 C6 C7 C8 -41.8(4) . . . . ? B1 C6 C7 C8 168.9(3) . . . . ? B4 C6 C7 C8 30.8(4) . . . . ? C5 C6 C7 C8 99.6(3) . . . . ? B9 C6 C7 C8A 54.9(19) . . . . ? B8 C6 C7 C8A 130.2(19) . . . . ? B1 C6 C7 C8A -19.1(19) . . . . ? B4 C6 C7 C8A -157.2(19) . . . . ? C5 C6 C7 C8A -88.3(19) . . . . ? B9 C6 C7 S2A -119.2(5) . . . . ? B8 C6 C7 S2A -44.0(5) . . . . ? B1 C6 C7 S2A 166.7(5) . . . . ? B4 C6 C7 S2A 28.7(5) . . . . ? C5 C6 C7 S2A 97.5(5) . . . . ? B9 C6 C7 S2 56.82(19) . . . . ? B8 C6 C7 S2 132.07(14) . . . . ? B1 C6 C7 S2 -17.2(2) . . . . ? B4 C6 C7 S2 -155.30(12) . . . . ? C5 C6 C7 S2 -86.48(17) . . . . ? C8 C7 S2 C10 0.1(3) . . . . ? C6 C7 S2 C10 -174.63(14) . . . . ? S2A C7 S2 C10 1.9(4) . . . . ? C8A C7 C8 C9 1.9(18) . . . . ? C6 C7 C8 C9 174.6(2) . . . . ? S2A C7 C8 C9 -140(14) . . . . ? S2 C7 C8 C9 0.2(4) . . . . ? C8A C7 S2A C9 -0.9(19) . . . . ? C6 C7 S2A C9 173.7(3) . . . . ? S2 C7 S2A C9 -2.7(7) . . . . ? C8 C7 C8A C10 -2(2) . . . . ? C6 C7 C8A C10 -175.3(7) . . . . ? S2A C7 C8A C10 0(2) . . . . ? C7 S2A C9 C10 2.6(7) . . . . ? C7 S2A C9 C8 -9(3) . . . . ? C7 C8 C9 C10 -0.5(4) . . . . ? C7 C8 C9 S2A 169(4) . . . . ? S2A C9 C10 S2 -1.4(5) . . . . ? C8 C9 C10 S2 0.6(3) . . . . ? S2A C9 C10 C8A -2.8(14) . . . . ? C8 C9 C10 C8A -0.8(13) . . . . ? C7 S2 C10 C9 -0.42(16) . . . . ? C7 S2 C10 C8A 7(7) . . . . ? C7 C8A C10 C9 2(2) . . . . ? C7 C8A C10 S2 -172(8) . . . . ? C14 S3 C11 C12 0.23(15) . . . . ? S3 C11 C12 C13 -0.7(2) . . . . ? C11 C12 C13 C14 1.0(2) . . . . ? C12 C13 C14 C15 175.30(16) . . . . ? C12 C13 C14 S3 -0.77(18) . . . . ? C11 S3 C14 C13 0.32(13) . . . . ? C11 S3 C14 C15 -175.99(14) . . . . ? C13 C14 C15 B13 -121.35(18) . . . . ? S3 C14 C15 B13 54.3(2) . . . . ? C13 C14 C15 B12 -45.5(2) . . . . ? S3 C14 C15 B12 130.18(14) . . . . ? C13 C14 C15 B14 164.82(15) . . . . ? S3 C14 C15 B14 -19.5(2) . . . . ? C13 C14 C15 B11 27.8(2) . . . . ? S3 C14 C15 B11 -156.54(12) . . . . ? C13 C14 C15 C16 96.30(19) . . . . ? S3 C14 C15 C16 -88.00(16) . . . . ? C14 C15 C16 C17 0.0(2) . . . . ? B13 C15 C16 C17 -146.51(14) . . . . ? B12 C15 C16 C17 145.88(14) . . . . ? B14 C15 C16 C17 -107.35(16) . . . . ? B11 C15 C16 C17 106.60(15) . . . . ? C14 C15 C16 B19 -146.09(14) . . . . ? B13 C15 C16 B19 67.43(15) . . . . ? B12 C15 C16 B19 -0.17(16) . . . . ? B14 C15 C16 B19 106.59(14) . . . . ? B11 C15 C16 B19 -39.45(12) . . . . ? C14 C15 C16 B18 146.55(14) . . . . ? B13 C15 C16 B18 0.07(16) . . . . ? B12 C15 C16 B18 -67.53(15) . . . . ? B14 C15 C16 B18 39.23(12) . . . . ? B11 C15 C16 B18 -106.81(14) . . . . ? C14 C15 C16 B14 107.32(15) . . . . ? B13 C15 C16 B14 -39.16(12) . . . . ? B12 C15 C16 B14 -106.77(14) . . . . ? B11 C15 C16 B14 -146.04(13) . . . . ? C14 C15 C16 B11 -106.64(15) . . . . ? B13 C15 C16 B11 106.88(14) . . . . ? B12 C15 C16 B11 39.28(12) . . . . ? B14 C15 C16 B11 146.04(13) . . . . ? B19 C16 C17 C18A -134.7(4) . . . . ? B18 C16 C17 C18A -58.5(4) . . . . ? B14 C16 C17 C18A 15.1(4) . . . . ? B11 C16 C17 C18A 151.9(4) . . . . ? C15 C16 C17 C18A 83.6(4) . . . . ? B19 C16 C17 C18 42.0(5) . . . . ? B18 C16 C17 C18 118.1(5) . . . . ? B14 C16 C17 C18 -168.2(5) . . . . ? B11 C16 C17 C18 -31.5(5) . . . . ? C15 C16 C17 C18 -99.7(5) . . . . ? B19 C16 C17 S4A 42.3(2) . . . . ? B18 C16 C17 S4A 118.44(16) . . . . ? B14 C16 C17 S4A -167.93(12) . . . . ? B11 C16 C17 S4A -31.15(19) . . . . ? C15 C16 C17 S4A -99.40(16) . . . . ? B19 C16 C17 S4 -131.44(16) . . . . ? B18 C16 C17 S4 -55.3(2) . . . . ? B14 C16 C17 S4 18.3(2) . . . . ? B11 C16 C17 S4 155.13(14) . . . . ? C15 C16 C17 S4 86.88(18) . . . . ? C18A C17 S4 C20 -35(4) . . . . ? C18 C17 S4 C20 2.2(4) . . . . ? C16 C17 S4 C20 176.50(15) . . . . ? S4A C17 S4 C20 2.49(16) . . . . ? C18A C17 C18 C19 1.5(7) . . . . ? C16 C17 C18 C19 -175.7(3) . . . . ? S4A C17 C18 C19 -179(5) . . . . ? S4 C17 C18 C19 -1.6(7) . . . . ? C18A C17 S4A C19 1.3(3) . . . . ? C18 C17 S4A C19 1(4) . . . . ? C16 C17 S4A C19 -176.08(14) . . . . ? S4 C17 S4A C19 -1.93(15) . . . . ? C18 C17 C18A C20 -2.5(6) . . . . ? C16 C17 C18A C20 174.7(2) . . . . ? S4A C17 C18A C20 -2.5(5) . . . . ? S4 C17 C18A C20 141(4) . . . . ? C17 C18 C19 C20 0.2(7) . . . . ? C17 C18 C19 S4A 179(3) . . . . ? C17 S4A C19 C20 0.45(19) . . . . ? C17 S4A C19 C18 -1(2) . . . . ? C18 C19 C20 C18A -1.7(5) . . . . ? S4A C19 C20 C18A -1.9(3) . . . . ? C18 C19 C20 S4 1.5(4) . . . . ? S4A C19 C20 S4 1.3(3) . . . . ? C17 C18A C20 C19 2.7(5) . . . . ? C17 C18A C20 S4 -163.7(18) . . . . ? C17 S4 C20 C19 -2.2(2) . . . . ? C17 S4 C20 C18A 12.7(14) . . . . ? C4 C5 B1 C6 108.37(15) . . . . ? B3 C5 B1 C6 -99.54(13) . . . . ? B2 C5 B1 C6 -137.99(13) . . . . ? B4 C5 B1 C6 -31.21(12) . . . . ? C4 C5 B1 B5 -152.42(14) . . . . ? B3 C5 B1 B5 -0.33(17) . . . . ? B2 C5 B1 B5 -38.78(12) . . . . ? B4 C5 B1 B5 68.00(15) . . . . ? C6 C5 B1 B5 99.21(13) . . . . ? C4 C5 B1 B9 144.89(14) . . . . ? B3 C5 B1 B9 -63.02(16) . . . . ? B2 C5 B1 B9 -101.47(13) . . . . ? B4 C5 B1 B9 5.31(16) . . . . ? C6 C5 B1 B9 36.52(11) . . . . ? C4 C5 B1 B2 -113.64(15) . . . . ? B3 C5 B1 B2 38.45(13) . . . . ? B4 C5 B1 B2 106.78(14) . . . . ? C6 C5 B1 B2 137.99(13) . . . . ? C7 C6 B1 C5 -108.71(15) . . . . ? B9 C6 B1 C5 137.92(12) . . . . ? B8 C6 B1 C5 99.87(13) . . . . ? B4 C6 B1 C5 31.41(12) . . . . ? C7 C6 B1 B5 152.01(14) . . . . ? B9 C6 B1 B5 38.64(12) . . . . ? B8 C6 B1 B5 0.59(17) . . . . ? B4 C6 B1 B5 -67.87(15) . . . . ? C5 C6 B1 B5 -99.28(13) . . . . ? C7 C6 B1 B9 113.38(16) . . . . ? B8 C6 B1 B9 -38.05(13) . . . . ? B4 C6 B1 B9 -106.51(14) . . . . ? C5 C6 B1 B9 -137.92(12) . . . . ? C7 C6 B1 B2 -145.20(14) . . . . ? B9 C6 B1 B2 101.43(14) . . . . ? B8 C6 B1 B2 63.38(16) . . . . ? B4 C6 B1 B2 -5.08(17) . . . . ? C5 C6 B1 B2 -36.49(11) . . . . ? C4 C5 B2 B6 -149.52(14) . . . . ? B3 C5 B2 B6 -38.79(12) . . . . ? B1 C5 B2 B6 101.49(14) . . . . ? B4 C5 B2 B6 -0.97(17) . . . . ? C6 C5 B2 B6 63.59(15) . . . . ? C4 C5 B2 B3 -110.73(16) . . . . ? B1 C5 B2 B3 140.29(13) . . . . ? B4 C5 B2 B3 37.83(13) . . . . ? C6 C5 B2 B3 102.38(13) . . . . ? C4 C5 B2 B5 147.68(14) . . . . ? B3 C5 B2 B5 -101.59(14) . . . . ? B1 C5 B2 B5 38.69(12) . . . . ? B4 C5 B2 B5 -63.77(16) . . . . ? C6 C5 B2 B5 0.79(16) . . . . ? C4 C5 B2 B1 108.99(16) . . . . ? B3 C5 B2 B1 -140.29(13) . . . . ? B4 C5 B2 B1 -102.46(14) . . . . ? C6 C5 B2 B1 -37.91(12) . . . . ? C6 B1 B2 C5 37.65(11) . . . . ? B5 B1 B2 C5 135.81(13) . . . . ? B9 B1 B2 C5 98.95(13) . . . . ? C5 B1 B2 B6 -97.58(14) . . . . ? C6 B1 B2 B6 -59.93(16) . . . . ? B5 B1 B2 B6 38.24(13) . . . . ? B9 B1 B2 B6 1.38(17) . . . . ? C5 B1 B2 B3 -34.68(12) . . . . ? C6 B1 B2 B3 2.96(17) . . . . ? B5 B1 B2 B3 101.13(14) . . . . ? B9 B1 B2 B3 64.27(16) . . . . ? C5 B1 B2 B5 -135.81(13) . . . . ? C6 B1 B2 B5 -98.17(14) . . . . ? B9 B1 B2 B5 -36.86(12) . . . . ? C4 C5 B3 B6 152.34(14) . . . . ? B2 C5 B3 B6 39.02(12) . . . . ? B1 C5 B3 B6 0.66(17) . . . . ? B4 C5 B3 B6 -101.80(14) . . . . ? C6 C5 B3 B6 -63.93(15) . . . . ? C4 C5 B3 B2 113.33(16) . . . . ? B1 C5 B3 B2 -38.35(13) . . . . ? B4 C5 B3 B2 -140.81(13) . . . . ? C6 C5 B3 B2 -102.95(13) . . . . ? C4 C5 B3 B7 -144.47(14) . . . . ? B2 C5 B3 B7 102.20(14) . . . . ? B1 C5 B3 B7 63.85(16) . . . . ? B4 C5 B3 B7 -38.61(12) . . . . ? C6 C5 B3 B7 -0.74(17) . . . . ? C4 C5 B3 B4 -105.86(16) . . . . ? B2 C5 B3 B4 140.81(13) . . . . ? B1 C5 B3 B4 102.46(14) . . . . ? C6 C5 B3 B4 37.87(12) . . . . ? B6 B2 B3 C5 135.59(13) . . . . ? B5 B2 B3 C5 97.84(13) . . . . ? B1 B2 B3 C5 34.97(12) . . . . ? C5 B2 B3 B6 -135.59(13) . . . . ? B5 B2 B3 B6 -37.76(12) . . . . ? B1 B2 B3 B6 -100.63(14) . . . . ? C5 B2 B3 B7 -97.79(14) . . . . ? B6 B2 B3 B7 37.80(12) . . . . ? B5 B2 B3 B7 0.05(17) . . . . ? B1 B2 B3 B7 -62.82(16) . . . . ? C5 B2 B3 B4 -34.91(12) . . . . ? B6 B2 B3 B4 100.68(14) . . . . ? B5 B2 B3 B4 62.92(16) . . . . ? B1 B2 B3 B4 0.05(17) . . . . ? C7 C6 B4 C5 109.85(15) . . . . ? B9 C6 B4 C5 -99.63(13) . . . . ? B8 C6 B4 C5 -137.54(13) . . . . ? B1 C6 B4 C5 -31.26(12) . . . . ? C7 C6 B4 B7 -151.00(14) . . . . ? B9 C6 B4 B7 -0.47(17) . . . . ? B8 C6 B4 B7 -38.39(12) . . . . ? B1 C6 B4 B7 67.89(15) . . . . ? C5 C6 B4 B7 99.16(13) . . . . ? C7 C6 B4 B3 146.20(14) . . . . ? B9 C6 B4 B3 -63.28(16) . . . . ? B8 C6 B4 B3 -101.19(14) . . . . ? B1 C6 B4 B3 5.09(17) . . . . ? C5 C6 B4 B3 36.35(11) . . . . ? C7 C6 B4 B8 -112.61(15) . . . . ? B9 C6 B4 B8 37.92(13) . . . . ? B1 C6 B4 B8 106.28(14) . . . . ? C5 C6 B4 B8 137.54(13) . . . . ? C4 C5 B4 C6 -109.62(14) . . . . ? B3 C5 B4 C6 137.83(13) . . . . ? B2 C5 B4 C6 99.84(14) . . . . ? B1 C5 B4 C6 31.27(12) . . . . ? C4 C5 B4 B7 151.35(13) . . . . ? B3 C5 B4 B7 38.80(12) . . . . ? B2 C5 B4 B7 0.81(17) . . . . ? B1 C5 B4 B7 -67.76(15) . . . . ? C6 C5 B4 B7 -99.03(13) . . . . ? C4 C5 B4 B3 112.55(15) . . . . ? B2 C5 B4 B3 -38.00(13) . . . . ? B1 C5 B4 B3 -106.56(14) . . . . ? C6 C5 B4 B3 -137.83(13) . . . . ? C4 C5 B4 B8 -146.34(13) . . . . ? B3 C5 B4 B8 101.11(14) . . . . ? B2 C5 B4 B8 63.11(16) . . . . ? B1 C5 B4 B8 -5.46(17) . . . . ? C6 C5 B4 B8 -36.72(11) . . . . ? C5 B3 B4 C6 -37.55(11) . . . . ? B6 B3 B4 C6 60.40(15) . . . . ? B2 B3 B4 C6 -3.04(17) . . . . ? B7 B3 B4 C6 98.27(14) . . . . ? B6 B3 B4 C5 97.95(14) . . . . ? B2 B3 B4 C5 34.51(12) . . . . ? B7 B3 B4 C5 135.82(14) . . . . ? C5 B3 B4 B7 -135.82(14) . . . . ? B6 B3 B4 B7 -37.87(13) . . . . ? B2 B3 B4 B7 -101.31(14) . . . . ? C5 B3 B4 B8 -98.66(13) . . . . ? B6 B3 B4 B8 -0.71(17) . . . . ? B2 B3 B4 B8 -64.15(16) . . . . ? B7 B3 B4 B8 37.16(12) . . . . ? C5 B1 B5 B9 -101.02(13) . . . . ? C6 B1 B5 B9 -37.76(12) . . . . ? B2 B1 B5 B9 -138.89(14) . . . . ? C5 B1 B5 B2 37.88(12) . . . . ? C6 B1 B5 B2 101.13(13) . . . . ? B9 B1 B5 B2 138.89(14) . . . . ? C5 B1 B5 B10 -63.11(16) . . . . ? C6 B1 B5 B10 0.14(17) . . . . ? B9 B1 B5 B10 37.90(13) . . . . ? B2 B1 B5 B10 -100.99(15) . . . . ? C5 B1 B5 B6 -0.14(16) . . . . ? C6 B1 B5 B6 63.11(15) . . . . ? B9 B1 B5 B6 100.87(14) . . . . ? B2 B1 B5 B6 -38.02(12) . . . . ? C5 B2 B5 B1 -38.40(12) . . . . ? B6 B2 B5 B1 -137.16(14) . . . . ? B3 B2 B5 B1 -99.63(14) . . . . ? C5 B2 B5 B9 -1.39(17) . . . . ? B6 B2 B5 B9 -100.16(14) . . . . ? B3 B2 B5 B9 -62.63(16) . . . . ? B1 B2 B5 B9 37.01(12) . . . . ? C5 B2 B5 B10 62.17(16) . . . . ? B6 B2 B5 B10 -36.59(12) . . . . ? B3 B2 B5 B10 0.94(17) . . . . ? B1 B2 B5 B10 100.57(14) . . . . ? C5 B2 B5 B6 98.77(14) . . . . ? B3 B2 B5 B6 37.53(12) . . . . ? B1 B2 B5 B6 137.16(14) . . . . ? C5 B3 B6 B2 -38.32(12) . . . . ? B7 B3 B6 B2 -138.11(14) . . . . ? B4 B3 B6 B2 -100.75(14) . . . . ? C5 B3 B6 B10 62.85(16) . . . . ? B2 B3 B6 B10 101.17(14) . . . . ? B7 B3 B6 B10 -36.94(13) . . . . ? B4 B3 B6 B10 0.42(17) . . . . ? C5 B3 B6 B5 -0.72(17) . . . . ? B2 B3 B6 B5 37.60(13) . . . . ? B7 B3 B6 B5 -100.51(14) . . . . ? B4 B3 B6 B5 -63.15(16) . . . . ? C5 B3 B6 B7 99.80(14) . . . . ? B2 B3 B6 B7 138.11(14) . . . . ? B4 B3 B6 B7 37.37(12) . . . . ? C5 B2 B6 B3 38.13(12) . . . . ? B5 B2 B6 B3 137.86(14) . . . . ? B1 B2 B6 B3 99.89(14) . . . . ? C5 B2 B6 B10 -62.87(17) . . . . ? B3 B2 B6 B10 -101.00(15) . . . . ? B5 B2 B6 B10 36.86(13) . . . . ? B1 B2 B6 B10 -1.11(18) . . . . ? C5 B2 B6 B5 -99.73(14) . . . . ? B3 B2 B6 B5 -137.86(14) . . . . ? B1 B2 B6 B5 -37.97(12) . . . . ? C5 B2 B6 B7 0.72(17) . . . . ? B3 B2 B6 B7 -37.41(13) . . . . ? B5 B2 B6 B7 100.45(14) . . . . ? B1 B2 B6 B7 62.48(17) . . . . ? B1 B5 B6 B3 0.54(17) . . . . ? B9 B5 B6 B3 63.98(16) . . . . ? B2 B5 B6 B3 -37.70(12) . . . . ? B10 B5 B6 B3 101.26(14) . . . . ? B1 B5 B6 B2 38.24(12) . . . . ? B9 B5 B6 B2 101.68(14) . . . . ? B10 B5 B6 B2 138.96(14) . . . . ? B1 B5 B6 B10 -100.72(14) . . . . ? B9 B5 B6 B10 -37.28(12) . . . . ? B2 B5 B6 B10 -138.96(14) . . . . ? B1 B5 B6 B7 -62.73(16) . . . . ? B9 B5 B6 B7 0.71(17) . . . . ? B2 B5 B6 B7 -100.97(14) . . . . ? B10 B5 B6 B7 37.99(12) . . . . ? C6 B4 B7 B8 37.64(11) . . . . ? C5 B4 B7 B8 100.58(13) . . . . ? B3 B4 B7 B8 138.27(14) . . . . ? C6 B4 B7 B3 -100.63(13) . . . . ? C5 B4 B7 B3 -37.69(12) . . . . ? B8 B4 B7 B3 -138.27(14) . . . . ? C6 B4 B7 B10 -0.25(16) . . . . ? C5 B4 B7 B10 62.69(16) . . . . ? B3 B4 B7 B10 100.38(14) . . . . ? B8 B4 B7 B10 -37.89(12) . . . . ? C6 B4 B7 B6 -63.23(15) . . . . ? C5 B4 B7 B6 -0.29(17) . . . . ? B3 B4 B7 B6 37.39(13) . . . . ? B8 B4 B7 B6 -100.87(14) . . . . ? C5 B3 B7 B4 38.68(12) . . . . ? B6 B3 B7 B4 137.84(14) . . . . ? B2 B3 B7 B4 100.26(14) . . . . ? C5 B3 B7 B8 0.85(18) . . . . ? B6 B3 B7 B8 100.02(15) . . . . ? B2 B3 B7 B8 62.43(16) . . . . ? B4 B3 B7 B8 -37.83(13) . . . . ? C5 B3 B7 B10 -62.59(16) . . . . ? B6 B3 B7 B10 36.58(12) . . . . ? B2 B3 B7 B10 -1.01(17) . . . . ? B4 B3 B7 B10 -101.27(14) . . . . ? C5 B3 B7 B6 -99.17(14) . . . . ? B2 B3 B7 B6 -37.59(12) . . . . ? B4 B3 B7 B6 -137.84(14) . . . . ? B3 B6 B7 B4 -37.78(12) . . . . ? B2 B6 B7 B4 -0.26(18) . . . . ? B10 B6 B7 B4 101.04(14) . . . . ? B5 B6 B7 B4 63.04(16) . . . . ? B3 B6 B7 B8 -101.84(14) . . . . ? B2 B6 B7 B8 -64.32(16) . . . . ? B10 B6 B7 B8 36.98(12) . . . . ? B5 B6 B7 B8 -1.02(17) . . . . ? B2 B6 B7 B3 37.51(13) . . . . ? B10 B6 B7 B3 138.82(13) . . . . ? B5 B6 B7 B3 100.82(14) . . . . ? B3 B6 B7 B10 -138.82(13) . . . . ? B2 B6 B7 B10 -101.30(14) . . . . ? B5 B6 B7 B10 -38.00(12) . . . . ? C7 C6 B8 B7 144.85(15) . . . . ? B9 C6 B8 B7 -102.23(14) . . . . ? B1 C6 B8 B7 -64.29(16) . . . . ? B4 C6 B8 B7 38.54(12) . . . . ? C5 C6 B8 B7 0.17(16) . . . . ? C7 C6 B8 B10 -151.93(14) . . . . ? B9 C6 B8 B10 -39.01(12) . . . . ? B1 C6 B8 B10 -1.07(17) . . . . ? B4 C6 B8 B10 101.76(14) . . . . ? C5 C6 B8 B10 63.39(15) . . . . ? C7 C6 B8 B9 -112.92(16) . . . . ? B1 C6 B8 B9 37.94(13) . . . . ? B4 C6 B8 B9 140.77(13) . . . . ? C5 C6 B8 B9 102.40(13) . . . . ? C7 C6 B8 B4 106.31(16) . . . . ? B9 C6 B8 B4 -140.77(13) . . . . ? B1 C6 B8 B4 -102.83(14) . . . . ? C5 C6 B8 B4 -38.37(12) . . . . ? B4 B7 B8 C6 -38.33(12) . . . . ? B3 B7 B8 C6 -0.63(17) . . . . ? B10 B7 B8 C6 99.26(14) . . . . ? B6 B7 B8 C6 62.42(16) . . . . ? B4 B7 B8 B10 -137.60(13) . . . . ? B3 B7 B8 B10 -99.89(15) . . . . ? B6 B7 B8 B10 -36.84(12) . . . . ? B4 B7 B8 B9 -99.82(14) . . . . ? B3 B7 B8 B9 -62.12(17) . . . . ? B10 B7 B8 B9 37.78(12) . . . . ? B6 B7 B8 B9 0.93(17) . . . . ? B3 B7 B8 B4 37.70(13) . . . . ? B10 B7 B8 B4 137.60(13) . . . . ? B6 B7 B8 B4 100.76(14) . . . . ? C5 B4 B8 C6 37.81(11) . . . . ? B7 B4 B8 C6 136.03(13) . . . . ? B3 B4 B8 C6 98.64(13) . . . . ? C6 B4 B8 B7 -136.03(13) . . . . ? C5 B4 B8 B7 -98.22(14) . . . . ? B3 B4 B8 B7 -37.38(12) . . . . ? C6 B4 B8 B10 -97.92(14) . . . . ? C5 B4 B8 B10 -60.11(16) . . . . ? B7 B4 B8 B10 38.11(13) . . . . ? B3 B4 B8 B10 0.72(17) . . . . ? C6 B4 B8 B9 -34.42(12) . . . . ? C5 B4 B8 B9 3.39(17) . . . . ? B7 B4 B8 B9 101.60(14) . . . . ? B3 B4 B8 B9 64.22(16) . . . . ? C7 C6 B9 B8 110.87(16) . . . . ? B1 C6 B9 B8 -140.56(13) . . . . ? B4 C6 B9 B8 -37.87(13) . . . . ? C5 C6 B9 B8 -102.75(13) . . . . ? C7 C6 B9 B5 -147.36(14) . . . . ? B8 C6 B9 B5 101.77(14) . . . . ? B1 C6 B9 B5 -38.79(12) . . . . ? B4 C6 B9 B5 63.89(16) . . . . ? C5 C6 B9 B5 -0.99(16) . . . . ? C7 C6 B9 B1 -108.58(16) . . . . ? B8 C6 B9 B1 140.56(13) . . . . ? B4 C6 B9 B1 102.68(14) . . . . ? C5 C6 B9 B1 37.80(11) . . . . ? C7 C6 B9 B10 149.72(14) . . . . ? B8 C6 B9 B10 38.85(12) . . . . ? B1 C6 B9 B10 -101.70(14) . . . . ? B4 C6 B9 B10 0.98(17) . . . . ? C5 C6 B9 B10 -63.90(15) . . . . ? B7 B8 B9 C6 97.74(13) . . . . ? B10 B8 B9 C6 135.69(13) . . . . ? B4 B8 B9 C6 34.71(12) . . . . ? C6 B8 B9 B5 -98.24(14) . . . . ? B7 B8 B9 B5 -0.50(17) . . . . ? B10 B8 B9 B5 37.45(12) . . . . ? B4 B8 B9 B5 -63.53(16) . . . . ? C6 B8 B9 B1 -34.98(11) . . . . ? B7 B8 B9 B1 62.77(16) . . . . ? B10 B8 B9 B1 100.71(14) . . . . ? B4 B8 B9 B1 -0.27(17) . . . . ? C6 B8 B9 B10 -135.69(13) . . . . ? B7 B8 B9 B10 -37.95(12) . . . . ? B4 B8 B9 B10 -100.98(14) . . . . ? B1 B5 B9 C6 38.53(12) . . . . ? B2 B5 B9 C6 1.47(17) . . . . ? B10 B5 B9 C6 -98.97(14) . . . . ? B6 B5 B9 C6 -61.82(16) . . . . ? B1 B5 B9 B8 100.21(14) . . . . ? B2 B5 B9 B8 63.15(16) . . . . ? B10 B5 B9 B8 -37.29(13) . . . . ? B6 B5 B9 B8 -0.14(17) . . . . ? B2 B5 B9 B1 -37.06(12) . . . . ? B10 B5 B9 B1 -137.50(14) . . . . ? B6 B5 B9 B1 -100.35(14) . . . . ? B1 B5 B9 B10 137.50(14) . . . . ? B2 B5 B9 B10 100.44(15) . . . . ? B6 B5 B9 B10 37.15(13) . . . . ? C5 B1 B9 C6 -37.70(11) . . . . ? B5 B1 B9 C6 -135.93(13) . . . . ? B2 B1 B9 C6 -99.03(13) . . . . ? C5 B1 B9 B8 -2.99(16) . . . . ? C6 B1 B9 B8 34.71(11) . . . . ? B5 B1 B9 B8 -101.22(14) . . . . ? B2 B1 B9 B8 -64.32(16) . . . . ? C5 B1 B9 B5 98.23(13) . . . . ? C6 B1 B9 B5 135.93(13) . . . . ? B2 B1 B9 B5 36.90(13) . . . . ? C5 B1 B9 B10 60.21(15) . . . . ? C6 B1 B9 B10 97.90(14) . . . . ? B5 B1 B9 B10 -38.02(13) . . . . ? B2 B1 B9 B10 -1.12(17) . . . . ? C6 B8 B10 B6 -62.53(16) . . . . ? B7 B8 B10 B6 37.22(13) . . . . ? B9 B8 B10 B6 -100.74(14) . . . . ? B4 B8 B10 B6 -0.46(17) . . . . ? C6 B8 B10 B9 38.21(12) . . . . ? B7 B8 B10 B9 137.97(13) . . . . ? B4 B8 B10 B9 100.28(14) . . . . ? C6 B8 B10 B5 1.09(17) . . . . ? B7 B8 B10 B5 100.85(14) . . . . ? B9 B8 B10 B5 -37.12(13) . . . . ? B4 B8 B10 B5 63.16(16) . . . . ? C6 B8 B10 B7 -99.75(13) . . . . ? B9 B8 B10 B7 -137.97(13) . . . . ? B4 B8 B10 B7 -37.69(12) . . . . ? B3 B6 B10 B8 0.03(18) . . . . ? B2 B6 B10 B8 63.77(17) . . . . ? B5 B6 B10 B8 100.57(14) . . . . ? B7 B6 B10 B8 -36.86(12) . . . . ? B3 B6 B10 B9 -63.33(17) . . . . ? B2 B6 B10 B9 0.42(18) . . . . ? B5 B6 B10 B9 37.21(13) . . . . ? B7 B6 B10 B9 -100.21(14) . . . . ? B3 B6 B10 B5 -100.54(14) . . . . ? B2 B6 B10 B5 -36.79(13) . . . . ? B7 B6 B10 B5 -137.42(13) . . . . ? B3 B6 B10 B7 36.88(12) . . . . ? B2 B6 B10 B7 100.63(14) . . . . ? B5 B6 B10 B7 137.42(13) . . . . ? C6 B9 B10 B8 -38.28(12) . . . . ? B5 B9 B10 B8 -138.29(14) . . . . ? B1 B9 B10 B8 -100.44(14) . . . . ? C6 B9 B10 B6 62.60(16) . . . . ? B8 B9 B10 B6 100.88(15) . . . . ? B5 B9 B10 B6 -37.42(13) . . . . ? B1 B9 B10 B6 0.44(18) . . . . ? C6 B9 B10 B5 100.01(14) . . . . ? B8 B9 B10 B5 138.29(14) . . . . ? B1 B9 B10 B5 37.85(12) . . . . ? C6 B9 B10 B7 -1.08(17) . . . . ? B8 B9 B10 B7 37.20(12) . . . . ? B5 B9 B10 B7 -101.09(14) . . . . ? B1 B9 B10 B7 -63.24(16) . . . . ? B1 B5 B10 B8 -0.77(18) . . . . ? B9 B5 B10 B8 37.20(13) . . . . ? B2 B5 B10 B8 -64.42(16) . . . . ? B6 B5 B10 B8 -101.05(15) . . . . ? B1 B5 B10 B6 100.28(14) . . . . ? B9 B5 B10 B6 138.25(14) . . . . ? B2 B5 B10 B6 36.62(12) . . . . ? B1 B5 B10 B9 -37.97(12) . . . . ? B2 B5 B10 B9 -101.62(14) . . . . ? B6 B5 B10 B9 -138.25(14) . . . . ? B1 B5 B10 B7 62.09(16) . . . . ? B9 B5 B10 B7 100.06(14) . . . . ? B2 B5 B10 B7 -1.57(17) . . . . ? B6 B5 B10 B7 -38.19(12) . . . . ? B4 B7 B10 B8 38.22(12) . . . . ? B3 B7 B10 B8 102.02(14) . . . . ? B6 B7 B10 B8 138.56(13) . . . . ? B4 B7 B10 B6 -100.34(14) . . . . ? B8 B7 B10 B6 -138.56(13) . . . . ? B3 B7 B10 B6 -36.54(12) . . . . ? B4 B7 B10 B9 0.83(17) . . . . ? B8 B7 B10 B9 -37.39(12) . . . . ? B3 B7 B10 B9 64.63(16) . . . . ? B6 B7 B10 B9 101.17(14) . . . . ? B4 B7 B10 B5 -62.21(16) . . . . ? B8 B7 B10 B5 -100.43(14) . . . . ? B3 B7 B10 B5 1.59(17) . . . . ? B6 B7 B10 B5 38.13(12) . . . . ? C14 C15 B11 C16 108.64(15) . . . . ? B13 C15 B11 C16 -99.90(13) . . . . ? B12 C15 B11 C16 -137.98(13) . . . . ? B14 C15 B11 C16 -31.10(12) . . . . ? C14 C15 B11 B15 -152.16(14) . . . . ? B13 C15 B11 B15 -0.70(17) . . . . ? B12 C15 B11 B15 -38.78(12) . . . . ? B14 C15 B11 B15 68.10(15) . . . . ? C16 C15 B11 B15 99.20(13) . . . . ? C14 C15 B11 B12 -113.38(16) . . . . ? B13 C15 B11 B12 38.08(13) . . . . ? B14 C15 B11 B12 106.88(14) . . . . ? C16 C15 B11 B12 137.98(13) . . . . ? C14 C15 B11 B19 145.23(14) . . . . ? B13 C15 B11 B19 -63.31(16) . . . . ? B12 C15 B11 B19 -101.39(14) . . . . ? B14 C15 B11 B19 5.49(17) . . . . ? C16 C15 B11 B19 36.59(11) . . . . ? C17 C16 B11 C15 -108.63(14) . . . . ? B19 C16 B11 C15 137.63(13) . . . . ? B18 C16 B11 C15 99.29(13) . . . . ? B14 C16 B11 C15 31.00(12) . . . . ? C17 C16 B11 B15 152.33(14) . . . . ? B19 C16 B11 B15 38.60(12) . . . . ? B18 C16 B11 B15 0.26(17) . . . . ? B14 C16 B11 B15 -68.03(15) . . . . ? C15 C16 B11 B15 -99.03(13) . . . . ? C17 C16 B11 B12 -145.07(14) . . . . ? B19 C16 B11 B12 101.20(14) . . . . ? B18 C16 B11 B12 62.85(16) . . . . ? B14 C16 B11 B12 -5.44(16) . . . . ? C15 C16 B11 B12 -36.44(11) . . . . ? C17 C16 B11 B19 113.73(15) . . . . ? B18 C16 B11 B19 -38.34(13) . . . . ? B14 C16 B11 B19 -106.63(13) . . . . ? C15 C16 B11 B19 -137.63(13) . . . . ? C14 C15 B12 B15 145.52(14) . . . . ? B13 C15 B12 B15 -102.04(14) . . . . ? B14 C15 B12 B15 -63.75(16) . . . . ? B11 C15 B12 B15 38.78(12) . . . . ? C16 C15 B12 B15 0.84(16) . . . . ? C14 C15 B12 B13 -112.44(16) . . . . ? B14 C15 B12 B13 38.29(13) . . . . ? B11 C15 B12 B13 140.82(13) . . . . ? C16 C15 B12 B13 102.88(13) . . . . ? C14 C15 B12 B16 -151.41(14) . . . . ? B13 C15 B12 B16 -38.97(12) . . . . ? B14 C15 B12 B16 -0.67(17) . . . . ? B11 C15 B12 B16 101.86(13) . . . . ? C16 C15 B12 B16 63.91(15) . . . . ? C14 C15 B12 B11 106.73(16) . . . . ? B13 C15 B12 B11 -140.82(13) . . . . ? B14 C15 B12 B11 -102.53(14) . . . . ? C16 C15 B12 B11 -37.94(12) . . . . ? C16 B11 B12 C15 37.67(11) . . . . ? B15 B11 B12 C15 135.65(14) . . . . ? B19 B11 B12 C15 98.71(13) . . . . ? C15 B11 B12 B15 -135.65(14) . . . . ? C16 B11 B12 B15 -97.98(14) . . . . ? B19 B11 B12 B15 -36.94(12) . . . . ? C15 B11 B12 B13 -34.31(11) . . . . ? C16 B11 B12 B13 3.36(16) . . . . ? B15 B11 B12 B13 101.34(14) . . . . ? B19 B11 B12 B13 64.40(15) . . . . ? C15 B11 B12 B16 -97.48(14) . . . . ? C16 B11 B12 B16 -59.81(16) . . . . ? B15 B11 B12 B16 38.17(13) . . . . ? B19 B11 B12 B16 1.23(17) . . . . ? C14 C15 B13 B17 -145.92(15) . . . . ? B12 C15 B13 B17 102.04(14) . . . . ? B14 C15 B13 B17 -38.47(12) . . . . ? B11 C15 B13 B17 64.07(17) . . . . ? C16 C15 B13 B17 -0.78(17) . . . . ? C14 C15 B13 B16 151.14(15) . . . . ? B12 C15 B13 B16 39.10(12) . . . . ? B14 C15 B13 B16 -101.40(14) . . . . ? B11 C15 B13 B16 1.13(17) . . . . ? C16 C15 B13 B16 -63.71(15) . . . . ? C14 C15 B13 B12 112.04(16) . . . . ? B14 C15 B13 B12 -140.51(13) . . . . ? B11 C15 B13 B12 -37.97(13) . . . . ? C16 C15 B13 B12 -102.82(13) . . . . ? C14 C15 B13 B14 -107.46(16) . . . . ? B12 C15 B13 B14 140.51(13) . . . . ? B11 C15 B13 B14 102.54(14) . . . . ? C16 C15 B13 B14 37.69(12) . . . . ? B15 B12 B13 C15 97.57(14) . . . . ? B16 B12 B13 C15 135.48(13) . . . . ? B11 B12 B13 C15 34.63(11) . . . . ? C15 B12 B13 B17 -97.61(14) . . . . ? B15 B12 B13 B17 -0.05(17) . . . . ? B16 B12 B13 B17 37.86(13) . . . . ? B11 B12 B13 B17 -62.98(16) . . . . ? C15 B12 B13 B16 -135.48(13) . . . . ? B15 B12 B13 B16 -37.91(13) . . . . ? B11 B12 B13 B16 -100.85(14) . . . . ? C15 B12 B13 B14 -34.85(11) . . . . ? B15 B12 B13 B14 62.72(16) . . . . ? B16 B12 B13 B14 100.63(14) . . . . ? B11 B12 B13 B14 -0.22(16) . . . . ? C14 C15 B14 C16 -108.29(15) . . . . ? B13 C15 B14 C16 138.18(13) . . . . ? B12 C15 B14 C16 99.82(13) . . . . ? B11 C15 B14 C16 31.17(12) . . . . ? C14 C15 B14 B17 152.17(14) . . . . ? B13 C15 B14 B17 38.64(12) . . . . ? B12 C15 B14 B17 0.28(17) . . . . ? B11 C15 B14 B17 -68.37(15) . . . . ? C16 C15 B14 B17 -99.54(13) . . . . ? C14 C15 B14 B18 -145.03(14) . . . . ? B13 C15 B14 B18 101.44(14) . . . . ? B12 C15 B14 B18 63.08(16) . . . . ? B11 C15 B14 B18 -5.57(17) . . . . ? C16 C15 B14 B18 -36.74(11) . . . . ? C14 C15 B14 B13 113.53(15) . . . . ? B12 C15 B14 B13 -38.36(13) . . . . ? B11 C15 B14 B13 -107.01(14) . . . . ? C16 C15 B14 B13 -138.18(13) . . . . ? C17 C16 B14 C15 108.38(14) . . . . ? B19 C16 B14 C15 -99.42(13) . . . . ? B18 C16 B14 C15 -137.79(13) . . . . ? B11 C16 B14 C15 -30.99(12) . . . . ? C17 C16 B14 B17 -152.49(14) . . . . ? B19 C16 B14 B17 -0.29(17) . . . . ? B18 C16 B14 B17 -38.66(12) . . . . ? B11 C16 B14 B17 68.14(15) . . . . ? C15 C16 B14 B17 99.13(13) . . . . ? C17 C16 B14 B18 -113.83(15) . . . . ? B19 C16 B14 B18 38.36(13) . . . . ? B11 C16 B14 B18 106.80(14) . . . . ? C15 C16 B14 B18 137.79(13) . . . . ? C17 C16 B14 B13 144.67(14) . . . . ? B19 C16 B14 B13 -63.14(16) . . . . ? B18 C16 B14 B13 -101.50(14) . . . . ? B11 C16 B14 B13 5.30(16) . . . . ? C15 C16 B14 B13 36.29(11) . . . . ? B17 B13 B14 C15 135.96(13) . . . . ? B16 B13 B14 C15 97.90(14) . . . . ? B12 B13 B14 C15 34.61(11) . . . . ? C15 B13 B14 C16 -37.62(11) . . . . ? B17 B13 B14 C16 98.34(13) . . . . ? B16 B13 B14 C16 60.28(15) . . . . ? B12 B13 B14 C16 -3.01(16) . . . . ? C15 B13 B14 B17 -135.96(13) . . . . ? B16 B13 B14 B17 -38.06(12) . . . . ? B12 B13 B14 B17 -101.35(14) . . . . ? C15 B13 B14 B18 -99.12(13) . . . . ? B17 B13 B14 B18 36.83(12) . . . . ? B16 B13 B14 B18 -1.22(17) . . . . ? B12 B13 B14 B18 -64.52(15) . . . . ? C15 B11 B15 B12 37.90(12) . . . . ? C16 B11 B15 B12 101.14(13) . . . . ? B19 B11 B15 B12 138.76(14) . . . . ? C15 B11 B15 B19 -100.86(13) . . . . ? C16 B11 B15 B19 -37.61(12) . . . . ? B12 B11 B15 B19 -138.76(14) . . . . ? C15 B11 B15 B20 -62.83(15) . . . . ? C16 B11 B15 B20 0.42(16) . . . . ? B12 B11 B15 B20 -100.72(14) . . . . ? B19 B11 B15 B20 38.04(12) . . . . ? C15 B11 B15 B16 -0.04(17) . . . . ? C16 B11 B15 B16 63.21(15) . . . . ? B12 B11 B15 B16 -37.94(13) . . . . ? B19 B11 B15 B16 100.82(14) . . . . ? C15 B12 B15 B11 -38.56(12) . . . . ? B13 B12 B15 B11 -99.85(14) . . . . ? B16 B12 B15 B11 -137.48(14) . . . . ? C15 B12 B15 B19 -1.19(17) . . . . ? B13 B12 B15 B19 -62.48(16) . . . . ? B16 B12 B15 B19 -100.11(15) . . . . ? B11 B12 B15 B19 37.37(13) . . . . ? C15 B12 B15 B20 62.29(16) . . . . ? B13 B12 B15 B20 1.01(17) . . . . ? B16 B12 B15 B20 -36.62(13) . . . . ? B11 B12 B15 B20 100.86(14) . . . . ? C15 B12 B15 B16 98.91(14) . . . . ? B13 B12 B15 B16 37.63(13) . . . . ? B11 B12 B15 B16 137.48(14) . . . . ? C15 B13 B16 B20 62.33(16) . . . . ? B17 B13 B16 B20 -37.20(13) . . . . ? B12 B13 B16 B20 100.68(14) . . . . ? B14 B13 B16 B20 0.45(17) . . . . ? C15 B13 B16 B12 -38.35(12) . . . . ? B17 B13 B16 B12 -137.88(14) . . . . ? B14 B13 B16 B12 -100.22(14) . . . . ? C15 B13 B16 B17 99.53(14) . . . . ? B12 B13 B16 B17 137.88(14) . . . . ? B14 B13 B16 B17 37.65(12) . . . . ? C15 B13 B16 B15 -1.09(17) . . . . ? B17 B13 B16 B15 -100.61(14) . . . . ? B12 B13 B16 B15 37.27(13) . . . . ? B14 B13 B16 B15 -62.96(16) . . . . ? C15 B12 B16 B20 -62.73(16) . . . . ? B15 B12 B16 B20 36.94(13) . . . . ? B13 B12 B16 B20 -100.98(15) . . . . ? B11 B12 B16 B20 -0.82(18) . . . . ? C15 B12 B16 B13 38.25(12) . . . . ? B15 B12 B16 B13 137.92(14) . . . . ? B11 B12 B16 B13 100.16(14) . . . . ? C15 B12 B16 B17 0.78(17) . . . . ? B15 B12 B16 B17 100.45(14) . . . . ? B13 B12 B16 B17 -37.46(12) . . . . ? B11 B12 B16 B17 62.70(16) . . . . ? C15 B12 B16 B15 -99.67(14) . . . . ? B13 B12 B16 B15 -137.92(14) . . . . ? B11 B12 B16 B15 -37.75(12) . . . . ? B11 B15 B16 B20 -100.54(14) . . . . ? B12 B15 B16 B20 -138.72(14) . . . . ? B19 B15 B16 B20 -36.62(12) . . . . ? B11 B15 B16 B13 0.71(18) . . . . ? B12 B15 B16 B13 -37.47(13) . . . . ? B19 B15 B16 B13 64.63(16) . . . . ? B20 B15 B16 B13 101.25(15) . . . . ? B11 B15 B16 B12 38.18(12) . . . . ? B19 B15 B16 B12 102.10(14) . . . . ? B20 B15 B16 B12 138.72(14) . . . . ? B11 B15 B16 B17 -62.32(16) . . . . ? B12 B15 B16 B17 -100.50(14) . . . . ? B19 B15 B16 B17 1.60(17) . . . . ? B20 B15 B16 B17 38.22(12) . . . . ? C15 B14 B17 B18 101.33(13) . . . . ? C16 B14 B17 B18 37.81(12) . . . . ? B13 B14 B17 B18 139.00(14) . . . . ? C15 B14 B17 B13 -37.67(12) . . . . ? C16 B14 B17 B13 -101.18(13) . . . . ? B18 B14 B17 B13 -139.00(14) . . . . ? C15 B14 B17 B20 63.04(16) . . . . ? C16 B14 B17 B20 -0.47(17) . . . . ? B18 B14 B17 B20 -38.28(13) . . . . ? B13 B14 B17 B20 100.71(15) . . . . ? C15 B14 B17 B16 0.24(16) . . . . ? C16 B14 B17 B16 -63.28(16) . . . . ? B18 B14 B17 B16 -101.09(14) . . . . ? B13 B14 B17 B16 37.91(12) . . . . ? C15 B13 B17 B14 38.29(12) . . . . ? B16 B13 B17 B14 137.44(14) . . . . ? B12 B13 B17 B14 99.70(14) . . . . ? C15 B13 B17 B18 1.19(18) . . . . ? B16 B13 B17 B18 100.34(15) . . . . ? B12 B13 B17 B18 62.60(17) . . . . ? B14 B13 B17 B18 -37.10(13) . . . . ? C15 B13 B17 B20 -62.34(16) . . . . ? B16 B13 B17 B20 36.81(13) . . . . ? B12 B13 B17 B20 -0.93(18) . . . . ? B14 B13 B17 B20 -100.63(14) . . . . ? C15 B13 B17 B16 -99.15(14) . . . . ? B12 B13 B17 B16 -37.74(13) . . . . ? B14 B13 B17 B16 -137.44(14) . . . . ? B20 B16 B17 B14 100.32(14) . . . . ? B13 B16 B17 B14 -38.19(12) . . . . ? B12 B16 B17 B14 -0.64(17) . . . . ? B15 B16 B17 B14 62.14(16) . . . . ? B20 B16 B17 B18 36.53(12) . . . . ? B13 B16 B17 B18 -101.98(14) . . . . ? B12 B16 B17 B18 -64.43(16) . . . . ? B15 B16 B17 B18 -1.65(17) . . . . ? B20 B16 B17 B13 138.51(14) . . . . ? B12 B16 B17 B13 37.55(12) . . . . ? B15 B16 B17 B13 100.33(14) . . . . ? B13 B16 B17 B20 -138.51(14) . . . . ? B12 B16 B17 B20 -100.96(14) . . . . ? B15 B16 B17 B20 -38.18(12) . . . . ? C17 C16 B18 B17 145.81(15) . . . . ? B19 C16 B18 B17 -101.85(14) . . . . ? B14 C16 B18 B17 38.52(12) . . . . ? B11 C16 B18 B17 -63.63(16) . . . . ? C15 C16 B18 B17 0.66(16) . . . . ? C17 C16 B18 B20 -151.38(14) . . . . ? B19 C16 B18 B20 -39.04(12) . . . . ? B14 C16 B18 B20 101.33(14) . . . . ? B11 C16 B18 B20 -0.82(17) . . . . ? C15 C16 B18 B20 63.47(15) . . . . ? C17 C16 B18 B14 107.29(16) . . . . ? B19 C16 B18 B14 -140.37(13) . . . . ? B11 C16 B18 B14 -102.15(14) . . . . ? C15 C16 B18 B14 -37.86(12) . . . . ? C17 C16 B18 B19 -112.34(16) . . . . ? B14 C16 B18 B19 140.37(13) . . . . ? B11 C16 B18 B19 38.22(13) . . . . ? C15 C16 B18 B19 102.52(13) . . . . ? B14 B17 B18 C16 -38.31(12) . . . . ? B13 B17 B18 C16 -1.15(18) . . . . ? B20 B17 B18 C16 98.68(14) . . . . ? B16 B17 B18 C16 62.34(16) . . . . ? B14 B17 B18 B20 -136.99(14) . . . . ? B13 B17 B18 B20 -99.83(15) . . . . ? B16 B17 B18 B20 -36.34(12) . . . . ? B13 B17 B18 B14 37.16(13) . . . . ? B20 B17 B18 B14 136.99(14) . . . . ? B16 B17 B18 B14 100.65(14) . . . . ? B14 B17 B18 B19 -99.58(13) . . . . ? B13 B17 B18 B19 -62.42(16) . . . . ? B20 B17 B18 B19 37.41(12) . . . . ? B16 B17 B18 B19 1.07(17) . . . . ? C15 B14 B18 C16 37.96(12) . . . . ? B17 B14 B18 C16 136.00(14) . . . . ? B13 B14 B18 C16 99.17(13) . . . . ? C15 B14 B18 B17 -98.05(14) . . . . ? C16 B14 B18 B17 -136.00(14) . . . . ? B13 B14 B18 B17 -36.83(12) . . . . ? C15 B14 B18 B20 -59.70(16) . . . . ? C16 B14 B18 B20 -97.66(14) . . . . ? B17 B14 B18 B20 38.35(13) . . . . ? B13 B14 B18 B20 1.52(17) . . . . ? C15 B14 B18 B19 3.34(17) . . . . ? C16 B14 B18 B19 -34.62(12) . . . . ? B17 B14 B18 B19 101.38(15) . . . . ? B13 B14 B18 B19 64.55(16) . . . . ? C17 C16 B19 B15 -145.29(15) . . . . ? B18 C16 B19 B15 101.92(14) . . . . ? B14 C16 B19 B15 63.74(16) . . . . ? B11 C16 B19 B15 -38.55(12) . . . . ? C15 C16 B19 B15 -0.57(16) . . . . ? C17 C16 B19 B20 151.89(14) . . . . ? B18 C16 B19 B20 39.10(12) . . . . ? B14 C16 B19 B20 0.93(17) . . . . ? B11 C16 B19 B20 -101.37(14) . . . . ? C15 C16 B19 B20 -63.39(15) . . . . ? C17 C16 B19 B18 112.79(16) . . . . ? B14 C16 B19 B18 -38.18(13) . . . . ? B11 C16 B19 B18 -140.47(13) . . . . ? C15 C16 B19 B18 -102.49(13) . . . . ? C17 C16 B19 B11 -106.74(16) . . . . ? B18 C16 B19 B11 140.47(13) . . . . ? B14 C16 B19 B11 102.29(14) . . . . ? C15 C16 B19 B11 37.97(11) . . . . ? B11 B15 B19 C16 38.46(12) . . . . ? B12 B15 B19 C16 1.10(17) . . . . ? B20 B15 B19 C16 -98.86(14) . . . . ? B16 B15 B19 C16 -62.45(16) . . . . ? B11 B15 B19 B20 137.32(13) . . . . ? B12 B15 B19 B20 99.96(15) . . . . ? B16 B15 B19 B20 36.42(12) . . . . ? B11 B15 B19 B18 99.96(13) . . . . ? B12 B15 B19 B18 62.60(16) . . . . ? B20 B15 B19 B18 -37.36(12) . . . . ? B16 B15 B19 B18 -0.94(17) . . . . ? B12 B15 B19 B11 -37.36(12) . . . . ? B20 B15 B19 B11 -137.32(13) . . . . ? B16 B15 B19 B11 -100.90(14) . . . . ? B17 B18 B19 C16 97.80(13) . . . . ? B20 B18 B19 C16 135.37(13) . . . . ? B14 B18 B19 C16 34.95(12) . . . . ? C16 B18 B19 B15 -97.88(13) . . . . ? B17 B18 B19 B15 -0.08(17) . . . . ? B20 B18 B19 B15 37.49(12) . . . . ? B14 B18 B19 B15 -62.93(16) . . . . ? C16 B18 B19 B20 -135.37(13) . . . . ? B17 B18 B19 B20 -37.57(12) . . . . ? B14 B18 B19 B20 -100.42(14) . . . . ? C16 B18 B19 B11 -35.02(12) . . . . ? B17 B18 B19 B11 62.78(16) . . . . ? B20 B18 B19 B11 100.34(14) . . . . ? B14 B18 B19 B11 -0.08(17) . . . . ? C15 B11 B19 C16 -37.90(11) . . . . ? B15 B11 B19 C16 -135.94(14) . . . . ? B12 B11 B19 C16 -99.03(13) . . . . ? C15 B11 B19 B15 98.04(14) . . . . ? C16 B11 B19 B15 135.94(14) . . . . ? B12 B11 B19 B15 36.91(12) . . . . ? C15 B11 B19 B20 59.97(16) . . . . ? C16 B11 B19 B20 97.87(14) . . . . ? B15 B11 B19 B20 -38.07(13) . . . . ? B12 B11 B19 B20 -1.17(17) . . . . ? C15 B11 B19 B18 -3.20(17) . . . . ? C16 B11 B19 B18 34.71(12) . . . . ? B15 B11 B19 B18 -101.24(14) . . . . ? B12 B11 B19 B18 -64.33(16) . . . . ? B13 B16 B20 B19 -63.34(17) . . . . ? B12 B16 B20 B19 0.09(18) . . . . ? B17 B16 B20 B19 -100.38(14) . . . . ? B15 B16 B20 B19 36.80(13) . . . . ? B13 B16 B20 B18 0.49(18) . . . . ? B12 B16 B20 B18 63.92(17) . . . . ? B17 B16 B20 B18 -36.56(12) . . . . ? B15 B16 B20 B18 100.62(14) . . . . ? B13 B16 B20 B15 -100.13(14) . . . . ? B12 B16 B20 B15 -36.70(13) . . . . ? B17 B16 B20 B15 -137.18(13) . . . . ? B13 B16 B20 B17 37.04(13) . . . . ? B12 B16 B20 B17 100.47(14) . . . . ? B15 B16 B20 B17 137.18(13) . . . . ? C16 B19 B20 B16 62.73(16) . . . . ? B15 B19 B20 B16 -37.08(13) . . . . ? B18 B19 B20 B16 101.17(14) . . . . ? B11 B19 B20 B16 0.66(18) . . . . ? C16 B19 B20 B18 -38.44(12) . . . . ? B15 B19 B20 B18 -138.25(13) . . . . ? B11 B19 B20 B18 -100.50(13) . . . . ? C16 B19 B20 B15 99.81(13) . . . . ? B18 B19 B20 B15 138.25(13) . . . . ? B11 B19 B20 B15 37.74(12) . . . . ? C16 B19 B20 B17 -1.17(17) . . . . ? B15 B19 B20 B17 -100.99(14) . . . . ? B18 B19 B20 B17 37.26(13) . . . . ? B11 B19 B20 B17 -63.24(16) . . . . ? C16 B18 B20 B16 -63.05(16) . . . . ? B17 B18 B20 B16 36.80(13) . . . . ? B14 B18 B20 B16 -1.23(17) . . . . ? B19 B18 B20 B16 -101.35(14) . . . . ? C16 B18 B20 B19 38.30(12) . . . . ? B17 B18 B20 B19 138.16(13) . . . . ? B14 B18 B20 B19 100.12(13) . . . . ? C16 B18 B20 B15 1.04(16) . . . . ? B17 B18 B20 B15 100.90(14) . . . . ? B14 B18 B20 B15 62.86(16) . . . . ? B19 B18 B20 B15 -37.26(12) . . . . ? C16 B18 B20 B17 -99.86(13) . . . . ? B14 B18 B20 B17 -38.04(12) . . . . ? B19 B18 B20 B17 -138.16(13) . . . . ? B11 B15 B20 B16 100.70(14) . . . . ? B12 B15 B20 B16 36.84(13) . . . . ? B19 B15 B20 B16 138.99(14) . . . . ? B11 B15 B20 B19 -38.30(12) . . . . ? B12 B15 B20 B19 -102.15(14) . . . . ? B16 B15 B20 B19 -138.99(14) . . . . ? B11 B15 B20 B18 -0.92(17) . . . . ? B12 B15 B20 B18 -64.78(16) . . . . ? B19 B15 B20 B18 37.38(12) . . . . ? B16 B15 B20 B18 -101.62(14) . . . . ? B11 B15 B20 B17 62.27(16) . . . . ? B12 B15 B20 B17 -1.58(17) . . . . ? B19 B15 B20 B17 100.57(14) . . . . ? B16 B15 B20 B17 -38.42(13) . . . . ? B14 B17 B20 B16 -100.74(14) . . . . ? B18 B17 B20 B16 -139.19(13) . . . . ? B13 B17 B20 B16 -36.95(13) . . . . ? B14 B17 B20 B19 1.03(18) . . . . ? B18 B17 B20 B19 -37.42(12) . . . . ? B13 B17 B20 B19 64.82(17) . . . . ? B16 B17 B20 B19 101.77(14) . . . . ? B14 B17 B20 B18 38.45(12) . . . . ? B13 B17 B20 B18 102.25(14) . . . . ? B16 B17 B20 B18 139.19(13) . . . . ? B14 B17 B20 B15 -62.24(17) . . . . ? B18 B17 B20 B15 -100.69(14) . . . . ? B13 B17 B20 B15 1.55(18) . . . . ? B16 B17 B20 B15 38.50(12) . . . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 25.0 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.49 _refine_diff_density_min -0.59 _refine_diff_density_rms 0.073 #===END #===END # Attachment '1meta.cif' data_Compound1meta _database_code_depnum_ccdc_archive 'CCDC 650331' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_compound_source 'local laboratory' _chemical_formula_moiety 'C10 H16 B10 S2' _chemical_formula_sum 'C10 H16 B10 S2' _chemical_formula_weight 308.45 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' B B 0.0013 0.0007 '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_space_group_name_H-M 'C 2/c ' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.019(4) _cell_length_b 7.3765(10) _cell_length_c 13.170(3) _cell_angle_alpha 90 _cell_angle_beta 122.216(7) _cell_angle_gamma 90 _cell_volume 1563.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 90 _cell_measurement_reflns_used 2474 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 32.9 _exptl_crystal_description 'plate fragment' _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 632.2 _exptl_absorpt_coefficient_mu 0.321 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.910 _exptl_absorpt_correction_T_max 0.969 _exptl_absorpt_process_details 'Denzo & Scalepack (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90 _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 'KappaCCD (with Oxford Cryostream)' _diffrn_measurement_method ' \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <2 _diffrn_reflns_number 11174 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_av_sigmaI/netI 0.0287 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.0 _diffrn_reflns_theta_max 32.9 _reflns_number_total 2865 _reflns_number_gt 2439 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 2000)' _computing_cell_refinement 'Denzo & Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo & Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 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^)+(0.0497P)^2^+1.1247P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2865 _refine_ls_number_parameters 113 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.048 _refine_ls_R_factor_gt 0.038 _refine_ls_wR_factor_ref 0.103 _refine_ls_wR_factor_gt 0.0973 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1A S 0.65179(3) 0.23787(5) 0.24311(4) 0.02053(11) Uani 0.7775(18) 1 d P A 1 C3A C 0.7366(3) 0.4726(7) 0.4055(4) 0.0251(8) Uani 0.7775(18) 1 d P A 1 H3A H 0.7523 0.5745 0.4573 0.030 Uiso 0.7775(18) 1 calc PR A 1 S1B S 0.7491(3) 0.5002(6) 0.4285(4) 0.0219(6) Uani 0.2225(18) 1 d P A 2 C3B C 0.6556(5) 0.2833(10) 0.2570(7) 0.02053(11) Uani 0.2225(18) 1 d P A 2 H3B H 0.6088 0.2295 0.1889 0.025 Uiso 0.2225(18) 1 calc PR A 2 C1 C 0.75451(8) 0.21211(17) 0.32636(12) 0.0280(2) Uani 1 1 d . . . H1 H 0.7823 0.1142 0.3155 0.034 Uiso 1 1 calc R A 1 C2 C 0.79520(7) 0.34189(17) 0.41072(11) 0.0269(2) Uani 1 1 d . A . H2 H 0.8537 0.3465 0.4654 0.032 Uiso 1 1 calc R B 1 C4 C 0.65546(6) 0.43322(13) 0.31726(9) 0.01618(17) Uani 1 1 d . . . C5 C 0.57960(6) 0.53971(13) 0.28404(8) 0.01527(17) Uani 1 1 d . . . B1 B 0.51464(6) 0.45964(15) 0.32684(9) 0.01550(19) Uani 1 1 d . . . H1A H 0.5242 0.3304 0.3773 0.019 Uiso 1 1 calc R A . B2 B 0.57707(7) 0.65225(15) 0.39708(10) 0.0192(2) Uani 1 1 d . . . H2A H 0.6287 0.6506 0.4939 0.023 Uiso 1 1 calc R . . B3 B 0.58587(7) 0.77306(15) 0.28684(11) 0.0211(2) Uani 1 1 d . . . H3 H 0.6434 0.8511 0.3116 0.025 Uiso 1 1 calc R A . B4 B 0.52888(7) 0.65317(16) 0.14820(10) 0.0197(2) Uani 1 1 d . . . H4 H 0.5488 0.6527 0.0821 0.024 Uiso 1 1 calc R . . B5 B 0.51512(7) 0.84821(16) 0.32704(12) 0.0241(2) Uani 1 1 d . . . H5 H 0.5252 0.9774 0.3777 0.029 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 S1A 0.01665(16) 0.0192(2) 0.0238(2) -0.00437(14) 0.00953(14) 0.00098(14) C3A 0.0211(16) 0.0257(16) 0.0242(18) -0.0046(11) 0.0093(14) -0.0005(10) S1B 0.0140(10) 0.0281(14) 0.0196(13) -0.0044(9) 0.0064(10) -0.0001(8) C3B 0.01665(16) 0.0192(2) 0.0238(2) -0.00437(14) 0.00953(14) 0.00098(14) C1 0.0280(5) 0.0276(5) 0.0339(6) -0.0005(4) 0.0202(5) 0.0030(4) C2 0.0141(4) 0.0346(6) 0.0261(5) 0.0027(4) 0.0067(4) 0.0008(4) C4 0.0141(4) 0.0171(4) 0.0167(4) -0.0005(3) 0.0078(3) -0.0010(3) C5 0.0133(4) 0.0158(4) 0.0146(4) -0.0004(3) 0.0060(3) -0.0012(3) B1 0.0136(4) 0.0176(4) 0.0143(4) 0.0003(3) 0.0069(3) 0.0008(3) B2 0.0171(4) 0.0193(5) 0.0174(5) -0.0041(4) 0.0067(4) -0.0001(4) B3 0.0173(5) 0.0154(5) 0.0240(5) 0.0001(4) 0.0066(4) -0.0018(4) B4 0.0171(4) 0.0209(5) 0.0179(5) 0.0042(4) 0.0071(4) -0.0022(4) B5 0.0190(5) 0.0166(5) 0.0283(6) -0.0045(4) 0.0069(4) 0.0009(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 S1A C1 1.6645(13) . ? S1A C4 1.7212(10) . ? C3A C4 1.380(4) . ? C3A C2 1.447(6) . ? C3A H3A 0.9500 . ? S1B C2 1.551(5) . ? S1B C4 1.667(4) . ? C3B C4 1.362(7) . ? C3B C1 1.678(8) . ? C3B H3B 0.9500 . ? C1 C2 1.3538(17) . ? C1 H1 0.9500 . ? C2 H2 0.9500 . ? C4 C5 1.4890(13) . ? C5 B1 1.7038(14) 2_655 ? C5 B1 1.7133(14) . ? C5 B3 1.7245(15) . ? C5 B2 1.7276(15) . ? C5 B4 1.7296(15) . ? B1 C5 1.7039(14) 2_655 ? B1 B2 1.7644(16) . ? B1 B4 1.7668(15) 2_655 ? B1 B1 1.790(2) 2_655 ? B1 H1A 1.1200 . ? B2 B4 1.7705(17) 2_655 ? B2 B5 1.7804(16) . ? B2 B3 1.7859(18) . ? B2 H2A 1.1200 . ? B3 B5 1.7769(18) . ? B3 B5 1.7818(17) 2_655 ? B3 B4 1.7835(17) . ? B3 H3 1.1200 . ? B4 B1 1.7667(15) 2_655 ? B4 B2 1.7706(16) 2_655 ? B4 B5 1.7799(18) 2_655 ? B4 H4 1.1200 . ? B5 B4 1.7798(18) 2_655 ? B5 B3 1.7817(17) 2_655 ? B5 B5 1.790(3) 2_655 ? B5 H5 1.1200 . ? 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 S1A C4 92.49(6) . . ? C4 C3A C2 112.8(3) . . ? C4 C3A H3A 123.6 . . ? C2 C3A H3A 123.6 . . ? C2 S1B C4 93.96(19) . . ? C4 C3B C1 106.7(5) . . ? C4 C3B H3B 126.7 . . ? C1 C3B H3B 126.7 . . ? C2 C1 S1A 114.62(9) . . ? C2 C1 C3B 102.1(3) . . ? C2 C1 H1 122.7 . . ? S1A C1 H1 122.7 . . ? C3B C1 H1 135.1 . . ? C1 C2 C3A 110.07(16) . . ? C1 C2 S1B 122.30(16) . . ? C1 C2 H2 125.0 . . ? C3A C2 H2 125.0 . . ? S1B C2 H2 112.7 . . ? C3B C4 C3A 108.2(4) . . ? C3B C4 C5 124.0(3) . . ? C3A C4 C5 127.6(2) . . ? C3B C4 S1B 114.8(4) . . ? C5 C4 S1B 121.03(17) . . ? C3A C4 S1A 110.0(2) . . ? C5 C4 S1A 122.35(7) . . ? S1B C4 S1A 116.61(17) . . ? C4 C5 B1 118.74(8) . 2_655 ? C4 C5 B1 118.50(8) . . ? B1 C5 B1 63.18(7) 2_655 . ? C4 C5 B3 118.37(8) . . ? B1 C5 B3 113.17(8) 2_655 . ? B1 C5 B3 113.00(8) . . ? C4 C5 B2 117.91(8) . . ? B1 C5 B2 113.91(7) 2_655 . ? B1 C5 B2 61.70(6) . . ? B3 C5 B2 62.31(7) . . ? C4 C5 B4 118.56(8) . . ? B1 C5 B4 61.93(6) 2_655 . ? B1 C5 B4 113.87(7) . . ? B3 C5 B4 62.17(7) . . ? B2 C5 B4 113.73(8) . . ? C5 B1 C5 102.25(7) 2_655 . ? C5 B1 B2 106.06(8) 2_655 . ? C5 B1 B2 59.55(6) . . ? C5 B1 B4 59.75(6) 2_655 2_655 ? C5 B1 B4 105.92(8) . 2_655 ? B2 B1 B4 60.18(6) . 2_655 ? C5 B1 B1 58.67(6) 2_655 2_655 ? C5 B1 B1 58.15(6) . 2_655 ? B2 B1 B1 108.04(6) . 2_655 ? B4 B1 B1 108.43(6) 2_655 2_655 ? C5 B1 H1A 124.5 2_655 . ? C5 B1 H1A 124.9 . . ? B2 B1 H1A 121.6 . . ? B4 B1 H1A 121.4 2_655 . ? B1 B1 H1A 121.7 2_655 . ? C5 B2 B1 58.75(6) . . ? C5 B2 B4 105.14(8) . 2_655 ? B1 B2 B4 59.97(6) . 2_655 ? C5 B2 B5 104.97(8) . . ? B1 B2 B5 107.92(8) . . ? B4 B2 B5 60.16(7) 2_655 . ? C5 B2 B3 58.76(6) . . ? B1 B2 B3 107.70(8) . . ? B4 B2 B3 107.90(8) 2_655 . ? B5 B2 B3 59.77(7) . . ? C5 B2 H2A 124.4 . . ? B1 B2 H2A 121.6 . . ? B4 B2 H2A 122.2 2_655 . ? B5 B2 H2A 122.3 . . ? B3 B2 H2A 121.7 . . ? C5 B3 B5 105.25(8) . . ? C5 B3 B5 105.15(8) . 2_655 ? B5 B3 B5 60.39(9) . 2_655 ? C5 B3 B4 59.05(6) . . ? B5 B3 B4 108.44(8) . . ? B5 B3 B4 59.90(7) 2_655 . ? C5 B3 B2 58.93(6) . . ? B5 B3 B2 59.96(7) . . ? B5 B3 B2 108.26(9) 2_655 . ? B4 B3 B2 108.40(8) . . ? C5 B3 H3 124.4 . . ? B5 B3 H3 122.0 . . ? B5 B3 H3 122.2 2_655 . ? B4 B3 H3 121.3 . . ? B2 B3 H3 121.4 . . ? C5 B4 B1 58.32(6) . 2_655 ? C5 B4 B2 104.69(7) . 2_655 ? B1 B4 B2 59.84(6) 2_655 2_655 ? C5 B4 B5 105.02(8) . 2_655 ? B1 B4 B5 107.84(8) 2_655 2_655 ? B2 B4 B5 60.19(7) 2_655 2_655 ? C5 B4 B3 58.77(6) . . ? B1 B4 B3 107.42(8) 2_655 . ? B2 B4 B3 107.94(8) 2_655 . ? B5 B4 B3 60.00(7) 2_655 . ? C5 B4 H4 124.7 . . ? B1 B4 H4 121.9 2_655 . ? B2 B4 H4 122.3 2_655 . ? B5 B4 H4 122.2 2_655 . ? B3 B4 H4 121.6 . . ? B3 B5 B4 107.89(8) . 2_655 ? B3 B5 B2 60.27(7) . . ? B4 B5 B2 59.64(7) 2_655 . ? B3 B5 B3 107.45(9) . 2_655 ? B4 B5 B3 60.10(7) 2_655 2_655 ? B2 B5 B3 107.59(8) . 2_655 ? B3 B5 B5 59.94(8) . 2_655 ? B4 B5 B5 108.02(7) 2_655 2_655 ? B2 B5 B5 108.14(7) . 2_655 ? B3 B5 B5 59.67(8) 2_655 2_655 ? B3 B5 H5 121.8 . . ? B4 B5 H5 121.7 2_655 . ? B2 B5 H5 121.8 . . ? B3 B5 H5 122.1 2_655 . ? B5 B5 H5 121.7 2_655 . ? 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 C4 S1A C1 C2 0.32(10) . . . . ? C4 S1A C1 C3B -10.4(14) . . . . ? C4 C3B C1 C2 -3.8(5) . . . . ? C4 C3B C1 S1A 166.3(18) . . . . ? S1A C1 C2 C3A -0.1(3) . . . . ? C3B C1 C2 C3A 2.2(4) . . . . ? S1A C1 C2 S1B 0.6(3) . . . . ? C3B C1 C2 S1B 3.0(4) . . . . ? C4 C3A C2 C1 -0.2(5) . . . . ? C4 C3A C2 S1B -177(2) . . . . ? C4 S1B C2 C1 -1.2(3) . . . . ? C4 S1B C2 C3A 2.3(18) . . . . ? C1 C3B C4 C3A 3.7(6) . . . . ? C1 C3B C4 C5 179.54(19) . . . . ? C1 C3B C4 S1B 3.4(6) . . . . ? C1 C3B C4 S1A -120(7) . . . . ? C2 C3A C4 C3B -2.6(6) . . . . ? C2 C3A C4 C5 -178.2(2) . . . . ? C2 C3A C4 S1B 175(4) . . . . ? C2 C3A C4 S1A 0.4(5) . . . . ? C2 S1B C4 C3B -1.7(5) . . . . ? C2 S1B C4 C3A -4(3) . . . . ? C2 S1B C4 C5 -178.00(13) . . . . ? C2 S1B C4 S1A 1.4(3) . . . . ? C1 S1A C4 C3B 57(6) . . . . ? C1 S1A C4 C3A -0.4(3) . . . . ? C1 S1A C4 C5 178.26(9) . . . . ? C1 S1A C4 S1B -1.1(2) . . . . ? C3B C4 C5 B1 6.5(5) . . . 2_655 ? C3A C4 C5 B1 -178.5(3) . . . 2_655 ? S1B C4 C5 B1 -177.6(2) . . . 2_655 ? S1A C4 C5 B1 3.05(12) . . . 2_655 ? C3B C4 C5 B1 79.8(4) . . . . ? C3A C4 C5 B1 -105.3(3) . . . . ? S1B C4 C5 B1 -104.3(2) . . . . ? S1A C4 C5 B1 76.33(11) . . . . ? C3B C4 C5 B3 -137.2(4) . . . . ? C3A C4 C5 B3 37.7(3) . . . . ? S1B C4 C5 B3 38.7(2) . . . . ? S1A C4 C5 B3 -140.67(8) . . . . ? C3B C4 C5 B2 150.9(4) . . . . ? C3A C4 C5 B2 -34.1(3) . . . . ? S1B C4 C5 B2 -33.2(2) . . . . ? S1A C4 C5 B2 147.49(8) . . . . ? C3B C4 C5 B4 -65.3(5) . . . . ? C3A C4 C5 B4 109.7(3) . . . . ? S1B C4 C5 B4 110.6(2) . . . . ? S1A C4 C5 B4 -68.74(11) . . . . ? C4 C5 B1 C5 -150.21(8) . . . 2_655 ? B1 C5 B1 C5 -40.42(9) 2_655 . . 2_655 ? B3 C5 B1 C5 64.91(8) . . . 2_655 ? B2 C5 B1 C5 101.58(7) . . . 2_655 ? B4 C5 B1 C5 -3.58(11) . . . 2_655 ? C4 C5 B1 B2 108.21(9) . . . . ? B1 C5 B1 B2 -142.00(7) 2_655 . . . ? B3 C5 B1 B2 -36.67(8) . . . . ? B4 C5 B1 B2 -105.16(9) . . . . ? C4 C5 B1 B4 148.09(8) . . . 2_655 ? B1 C5 B1 B4 -102.12(8) 2_655 . . 2_655 ? B3 C5 B1 B4 3.21(10) . . . 2_655 ? B2 C5 B1 B4 39.88(7) . . . 2_655 ? B4 C5 B1 B4 -65.28(10) . . . 2_655 ? C4 C5 B1 B1 -109.79(9) . . . 2_655 ? B3 C5 B1 B1 105.33(8) . . . 2_655 ? B2 C5 B1 B1 142.00(7) . . . 2_655 ? B4 C5 B1 B1 36.84(6) . . . 2_655 ? C4 C5 B2 B1 -109.15(9) . . . . ? B1 C5 B2 B1 36.94(7) 2_655 . . . ? B3 C5 B2 B1 141.62(8) . . . . ? B4 C5 B2 B1 105.39(8) . . . . ? C4 C5 B2 B4 -148.75(8) . . . 2_655 ? B1 C5 B2 B4 -2.66(10) 2_655 . . 2_655 ? B1 C5 B2 B4 -39.60(7) . . . 2_655 ? B3 C5 B2 B4 102.02(9) . . . 2_655 ? B4 C5 B2 B4 65.79(9) . . . 2_655 ? C4 C5 B2 B5 148.71(8) . . . . ? B1 C5 B2 B5 -65.20(10) 2_655 . . . ? B1 C5 B2 B5 -102.14(8) . . . . ? B3 C5 B2 B5 39.49(8) . . . . ? B4 C5 B2 B5 3.25(10) . . . . ? C4 C5 B2 B3 109.23(9) . . . . ? B1 C5 B2 B3 -104.68(9) 2_655 . . . ? B1 C5 B2 B3 -141.62(8) . . . . ? B4 C5 B2 B3 -36.23(8) . . . . ? C5 B1 B2 C5 -94.99(7) 2_655 . . . ? B4 B1 B2 C5 -134.71(8) 2_655 . . . ? B1 B1 B2 C5 -33.37(7) 2_655 . . . ? C5 B1 B2 B4 39.72(7) 2_655 . . 2_655 ? C5 B1 B2 B4 134.71(8) . . . 2_655 ? B1 B1 B2 B4 101.34(9) 2_655 . . 2_655 ? C5 B1 B2 B5 1.99(10) 2_655 . . . ? C5 B1 B2 B5 96.98(9) . . . . ? B4 B1 B2 B5 -37.73(8) 2_655 . . . ? B1 B1 B2 B5 63.61(10) 2_655 . . . ? C5 B1 B2 B3 -61.13(9) 2_655 . . . ? C5 B1 B2 B3 33.86(7) . . . . ? B4 B1 B2 B3 -100.85(9) 2_655 . . . ? B1 B1 B2 B3 0.49(11) 2_655 . . . ? C4 C5 B3 B5 -148.14(9) . . . . ? B1 C5 B3 B5 66.21(10) 2_655 . . . ? B1 C5 B3 B5 -3.21(11) . . . . ? B2 C5 B3 B5 -39.64(8) . . . . ? B4 C5 B3 B5 102.64(9) . . . . ? C4 C5 B3 B5 149.03(9) . . . 2_655 ? B1 C5 B3 B5 3.39(11) 2_655 . . 2_655 ? B1 C5 B3 B5 -66.04(11) . . . 2_655 ? B2 C5 B3 B5 -102.47(9) . . . 2_655 ? B4 C5 B3 B5 39.81(8) . . . 2_655 ? C4 C5 B3 B4 109.22(9) . . . . ? B1 C5 B3 B4 -36.42(8) 2_655 . . . ? B1 C5 B3 B4 -105.85(8) . . . . ? B2 C5 B3 B4 -142.28(8) . . . . ? C4 C5 B3 B2 -108.50(9) . . . . ? B1 C5 B3 B2 105.85(8) 2_655 . . . ? B1 C5 B3 B2 36.43(8) . . . . ? B4 C5 B3 B2 142.28(8) . . . . ? B1 B2 B3 C5 -33.86(7) . . . . ? B4 B2 B3 C5 -97.19(8) 2_655 . . . ? B5 B2 B3 C5 -134.68(8) . . . . ? C5 B2 B3 B5 134.68(8) . . . . ? B1 B2 B3 B5 100.83(8) . . . . ? B4 B2 B3 B5 37.50(8) 2_655 . . . ? C5 B2 B3 B5 97.03(9) . . . 2_655 ? B1 B2 B3 B5 63.18(10) . . . 2_655 ? B4 B2 B3 B5 -0.15(11) 2_655 . . 2_655 ? B5 B2 B3 B5 -37.65(8) . . . 2_655 ? C5 B2 B3 B4 33.58(7) . . . . ? B1 B2 B3 B4 -0.28(10) . . . . ? B4 B2 B3 B4 -63.61(9) 2_655 . . . ? B5 B2 B3 B4 -101.11(9) . . . . ? C4 C5 B4 B1 109.28(9) . . . 2_655 ? B1 C5 B4 B1 -37.33(7) . . . 2_655 ? B3 C5 B4 B1 -141.79(8) . . . 2_655 ? B2 C5 B4 B1 -105.50(8) . . . 2_655 ? C4 C5 B4 B2 148.74(8) . . . 2_655 ? B1 C5 B4 B2 39.46(7) 2_655 . . 2_655 ? B1 C5 B4 B2 2.13(11) . . . 2_655 ? B3 C5 B4 B2 -102.33(9) . . . 2_655 ? B2 C5 B4 B2 -66.04(9) . . . 2_655 ? C4 C5 B4 B5 -148.76(8) . . . 2_655 ? B1 C5 B4 B5 101.96(8) 2_655 . . 2_655 ? B1 C5 B4 B5 64.63(10) . . . 2_655 ? B3 C5 B4 B5 -39.83(8) . . . 2_655 ? B2 C5 B4 B5 -3.54(10) . . . 2_655 ? C4 C5 B4 B3 -108.93(9) . . . . ? B1 C5 B4 B3 141.79(8) 2_655 . . . ? B1 C5 B4 B3 104.46(9) . . . . ? B2 C5 B4 B3 36.29(8) . . . . ? B5 B3 B4 C5 -97.09(9) . . . . ? B5 B3 B4 C5 -134.41(8) 2_655 . . . ? B2 B3 B4 C5 -33.53(7) . . . . ? C5 B3 B4 B1 33.49(7) . . . 2_655 ? B5 B3 B4 B1 -63.61(10) . . . 2_655 ? B5 B3 B4 B1 -100.93(9) 2_655 . . 2_655 ? B2 B3 B4 B1 -0.04(10) . . . 2_655 ? C5 B3 B4 B2 96.62(8) . . . 2_655 ? B5 B3 B4 B2 -0.47(11) . . . 2_655 ? B5 B3 B4 B2 -37.79(8) 2_655 . . 2_655 ? B2 B3 B4 B2 63.10(9) . . . 2_655 ? C5 B3 B4 B5 134.41(8) . . . 2_655 ? B5 B3 B4 B5 37.32(8) . . . 2_655 ? B2 B3 B4 B5 100.89(9) . . . 2_655 ? C5 B3 B5 B4 1.88(11) . . . 2_655 ? B5 B3 B5 B4 100.89(9) 2_655 . . 2_655 ? B4 B3 B5 B4 63.78(11) . . . 2_655 ? B2 B3 B5 B4 -37.26(8) . . . 2_655 ? C5 B3 B5 B2 39.14(7) . . . . ? B5 B3 B5 B2 138.15(7) 2_655 . . . ? B4 B3 B5 B2 101.05(8) . . . . ? C5 B3 B5 B3 -61.53(9) . . . 2_655 ? B5 B3 B5 B3 37.48(10) 2_655 . . 2_655 ? B4 B3 B5 B3 0.37(12) . . . 2_655 ? B2 B3 B5 B3 -100.67(8) . . . 2_655 ? C5 B3 B5 B5 -99.01(8) . . . 2_655 ? B4 B3 B5 B5 -37.10(6) . . . 2_655 ? B2 B3 B5 B5 -138.15(7) . . . 2_655 ? C5 B2 B5 B3 -39.00(7) . . . . ? B1 B2 B5 B3 -100.45(8) . . . . ? B4 B2 B5 B3 -138.10(8) 2_655 . . . ? C5 B2 B5 B4 99.11(8) . . . 2_655 ? B1 B2 B5 B4 37.65(7) . . . 2_655 ? B3 B2 B5 B4 138.10(8) . . . 2_655 ? C5 B2 B5 B3 61.44(10) . . . 2_655 ? B1 B2 B5 B3 -0.01(11) . . . 2_655 ? B4 B2 B5 B3 -37.66(8) 2_655 . . 2_655 ? B3 B2 B5 B3 100.44(9) . . . 2_655 ? C5 B2 B5 B5 -1.58(12) . . . 2_655 ? B1 B2 B5 B5 -63.04(11) . . . 2_655 ? B4 B2 B5 B5 -100.69(10) 2_655 . . 2_655 ? B3 B2 B5 B5 37.42(9) . . . 2_655 ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.0 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.39 _refine_diff_density_min -0.29 _refine_diff_density_rms 0.054 # Attachment '1para.CIF' data_Compound1para _database_code_depnum_ccdc_archive 'CCDC 650332' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_compound_source 'local laboratory' _chemical_formula_moiety 'C10 H16 B10 S2' _chemical_formula_sum 'C10 H16 B10 S2' _chemical_formula_weight 308.45 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' B B 0.0013 0.0007 '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_space_group_name_H-M 'P 21/c ' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.1753(10) _cell_length_b 7.3908(10) _cell_length_c 15.103(2) _cell_angle_alpha 90 _cell_angle_beta 102.266(6) _cell_angle_gamma 90 _cell_volume 782.65(18) _cell_formula_units_Z 2 _cell_measurement_temperature 90 _cell_measurement_reflns_used 2991 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 33.7 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.309 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 316 _exptl_absorpt_coefficient_mu 0.321 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.902 _exptl_absorpt_correction_T_max 0.933 _exptl_absorpt_process_details 'Denzo & Scalepack (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90 _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 'KappaCCD (with Oxford Cryostream)' _diffrn_measurement_method ' \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <2 _diffrn_reflns_number 17113 _diffrn_reflns_av_R_equivalents 0.015 _diffrn_reflns_av_sigmaI/netI 0.0226 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.7 _diffrn_reflns_theta_max 33.7 _reflns_number_total 3040 _reflns_number_gt 2672 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 2000)' _computing_cell_refinement 'Denzo & Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo & Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 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^)+(0.0496P)^2^+0.3383P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.025(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3040 _refine_ls_number_parameters 120 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.045 _refine_ls_R_factor_gt 0.039 _refine_ls_wR_factor_ref 0.104 _refine_ls_wR_factor_gt 0.099 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1A S 0.69355(16) 0.39454(14) 0.70159(7) 0.01863(17) Uani 0.7545(16) 1 d P A 1 C1 C 0.88905(18) 0.52115(16) 0.72085(8) 0.0293(2) Uani 1 1 d . A 1 H1 H 0.9204 0.6026 0.7705 0.035 Uiso 1 1 calc R A 1 C2 C 0.99914(15) 0.49800(15) 0.65980(8) 0.0275(2) Uani 1 1 d . A 1 H2 H 1.1128 0.5639 0.6598 0.033 Uiso 1 1 calc R A 1 C3A C 0.9196(9) 0.3552(7) 0.5919(4) 0.0179(7) Uani 0.7545(16) 1 d P A 1 H3A H 0.9762 0.3153 0.5439 0.022 Uiso 0.7545(16) 1 calc PR A 1 S1B S 0.9359(7) 0.3835(6) 0.5813(3) 0.0182(5) Uani 0.2455(16) 1 d P A 2 C3B C 0.7219(19) 0.3592(16) 0.6974(10) 0.020(2) Uani 0.2455(16) 1 d P A 2 H3B H 0.6326 0.3210 0.7319 0.024 Uiso 0.2455(16) 1 d PR A 2 C4 C 0.74996(12) 0.29040(11) 0.61026(6) 0.01376(16) Uani 1 1 d . . . C5 C 0.62706(11) 0.14881(11) 0.55693(5) 0.01146(15) Uani 1 1 d . A . B1 B 0.64218(15) 0.11919(14) 0.44594(7) 0.01680(19) Uani 1 1 d . . . H1A H 0.7377 0.1994 0.4109 0.020 Uiso 1 1 calc R A . B2 B 0.73591(14) -0.04524(14) 0.53033(7) 0.01552(18) Uani 1 1 d . . . H2A H 0.8926 -0.0731 0.5508 0.019 Uiso 1 1 calc R . . B3 B 0.58738(14) -0.04886(14) 0.61069(7) 0.01562(18) Uani 1 1 d . . . H3 H 0.6458 -0.0790 0.6840 0.019 Uiso 1 1 calc R A . B4 B 0.40208(14) 0.11329(14) 0.57563(7) 0.01672(19) Uani 1 1 d . . . H4 H 0.3389 0.1896 0.6262 0.020 Uiso 1 1 calc R . . B5 B 0.43557(15) 0.21755(14) 0.47397(7) 0.01718(19) Uani 1 1 d . . . H5 H 0.3949 0.3620 0.4577 0.021 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 S1A 0.0232(4) 0.0190(4) 0.01343(17) -0.0043(2) 0.0034(2) -0.0046(2) C1 0.0354(6) 0.0254(5) 0.0209(4) -0.0091(4) -0.0080(4) 0.0034(4) C2 0.0213(4) 0.0234(5) 0.0321(5) 0.0106(4) -0.0070(4) -0.0095(4) C3A 0.0167(13) 0.0131(15) 0.0221(14) -0.0025(10) -0.0002(9) -0.0035(9) S1B 0.0136(7) 0.0170(13) 0.0231(11) -0.0007(8) 0.0017(6) -0.0051(7) C3B 0.014(3) 0.017(4) 0.026(4) 0.002(3) -0.003(2) -0.002(2) C4 0.0148(3) 0.0111(3) 0.0140(3) -0.0006(3) 0.0000(3) -0.0001(3) C5 0.0110(3) 0.0107(3) 0.0124(3) -0.0001(3) 0.0020(2) 0.0000(2) B1 0.0177(4) 0.0204(5) 0.0126(4) -0.0009(3) 0.0039(3) -0.0067(3) B2 0.0119(4) 0.0152(4) 0.0187(4) -0.0041(3) 0.0016(3) 0.0011(3) B3 0.0177(4) 0.0147(4) 0.0132(4) 0.0017(3) 0.0005(3) -0.0039(3) B4 0.0125(4) 0.0202(4) 0.0181(4) -0.0065(3) 0.0046(3) -0.0016(3) B5 0.0172(4) 0.0117(4) 0.0192(4) 0.0001(3) -0.0039(3) 0.0009(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 S1A C1 1.6597(18) . ? S1A C4 1.7019(13) . ? S1A H3B 0.8836 . ? C1 C2 1.3464(18) . ? C1 H1 0.9500 . ? C2 C3A 1.497(6) . ? C2 H2 0.9500 . ? C3A C4 1.390(5) . ? C3A H3A 0.9500 . ? S1B C4 1.641(4) . ? C3B C4 1.464(14) . ? C3B H3B 0.9500 . ? C4 C5 1.4898(12) . ? C5 B1 1.7167(13) . ? C5 B4 1.7171(13) . ? C5 B2 1.7210(13) . ? C5 B3 1.7243(13) . ? C5 B5 1.7275(13) . ? B1 B4 1.7650(15) 3_656 ? B1 B3 1.7652(14) 3_656 ? B1 B5 1.7811(15) . ? B1 B2 1.7860(15) . ? B1 H1A 1.1200 . ? B2 B5 1.7624(14) 3_656 ? B2 B4 1.7667(15) 3_656 ? B2 B3 1.7774(14) . ? B2 H2A 1.1200 . ? B3 B1 1.7652(14) 3_656 ? B3 B5 1.7683(14) 3_656 ? B3 B4 1.7847(15) . ? B3 H3 1.1200 . ? B4 B1 1.7650(15) 3_656 ? B4 B2 1.7667(15) 3_656 ? B4 B5 1.7792(15) . ? B4 H4 1.1200 . ? B5 B2 1.7624(14) 3_656 ? B5 B3 1.7683(14) 3_656 ? B5 H5 1.1200 . ? 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 S1A C4 93.40(7) . . ? C1 S1A H3B 138.5 . . ? C4 S1A H3B 111.8 . . ? C2 C1 S1A 113.91(9) . . ? C2 C1 H1 123.0 . . ? S1A C1 H1 123.0 . . ? C1 C2 C3A 111.4(2) . . ? C1 C2 H2 124.3 . . ? C3A C2 H2 124.3 . . ? C4 C3A C2 109.2(4) . . ? C4 C3A H3A 125.4 . . ? C2 C3A H3A 125.4 . . ? C4 C3B H3B 128.9 . . ? C3A C4 C3B 110.7(7) . . ? C3A C4 C5 125.3(3) . . ? C3B C4 C5 123.4(6) . . ? C3A C4 S1B 6.3(4) . . ? C3B C4 S1B 111.7(6) . . ? C5 C4 S1B 124.9(2) . . ? C3A C4 S1A 112.0(3) . . ? C3B C4 S1A 9.1(5) . . ? C5 C4 S1A 122.71(8) . . ? S1B C4 S1A 111.9(2) . . ? C4 C5 B1 117.68(7) . . ? C4 C5 B4 119.19(7) . . ? B1 C5 B4 113.44(7) . . ? C4 C5 B2 117.75(7) . . ? B1 C5 B2 62.60(6) . . ? B4 C5 B2 113.59(7) . . ? C4 C5 B3 118.59(7) . . ? B1 C5 B3 113.75(7) . . ? B4 C5 B3 62.48(6) . . ? B2 C5 B3 62.12(6) . . ? C4 C5 B5 118.28(7) . . ? B1 C5 B5 62.28(6) . . ? B4 C5 B5 62.20(6) . . ? B2 C5 B5 113.97(7) . . ? B3 C5 B5 113.91(7) . . ? C5 B1 B4 104.96(7) . 3_656 ? C5 B1 B3 105.34(7) . 3_656 ? B4 B1 B3 60.73(6) 3_656 3_656 ? C5 B1 B5 59.16(5) . . ? B4 B1 B5 108.36(7) 3_656 . ? B3 B1 B5 59.82(6) 3_656 . ? C5 B1 B2 58.82(5) . . ? B4 B1 B2 59.67(6) 3_656 . ? B3 B1 B2 108.45(7) 3_656 . ? B5 B1 B2 108.32(7) . . ? C5 B1 H1A 124.4 . . ? B4 B1 H1A 122.2 3_656 . ? B3 B1 H1A 121.9 3_656 . ? B5 B1 H1A 121.3 . . ? B2 B1 H1A 121.5 . . ? C5 B2 B5 105.24(7) . 3_656 ? C5 B2 B4 104.71(7) . 3_656 ? B5 B2 B4 60.55(6) 3_656 3_656 ? C5 B2 B3 59.03(5) . . ? B5 B2 B3 59.94(6) 3_656 . ? B4 B2 B3 108.20(7) 3_656 . ? C5 B2 B1 58.58(5) . . ? B5 B2 B1 108.14(7) 3_656 . ? B4 B2 B1 59.58(6) 3_656 . ? B3 B2 B1 107.94(7) . . ? C5 B2 H2A 124.6 . . ? B5 B2 H2A 122.0 3_656 . ? B4 B2 H2A 122.3 3_656 . ? B3 B2 H2A 121.4 . . ? B1 B2 H2A 121.7 . . ? C5 B3 B1 104.58(7) . 3_656 ? C5 B3 B5 104.84(7) . 3_656 ? B1 B3 B5 60.54(6) 3_656 3_656 ? C5 B3 B2 58.85(5) . . ? B1 B3 B2 107.86(7) 3_656 . ? B5 B3 B2 59.61(6) 3_656 . ? C5 B3 B4 58.56(5) . . ? B1 B3 B4 59.63(6) 3_656 . ? B5 B3 B4 108.05(7) 3_656 . ? B2 B3 B4 107.72(7) . . ? C5 B3 H3 124.7 . . ? B1 B3 H3 122.4 3_656 . ? B5 B3 H3 122.2 3_656 . ? B2 B3 H3 121.7 . . ? B4 B3 H3 121.7 . . ? C5 B4 B1 104.90(7) . 3_656 ? C5 B4 B2 105.07(7) . 3_656 ? B1 B4 B2 60.76(6) 3_656 3_656 ? C5 B4 B5 59.19(5) . . ? B1 B4 B5 108.32(7) 3_656 . ? B2 B4 B5 59.60(6) 3_656 . ? C5 B4 B3 58.96(5) . . ? B1 B4 B3 59.64(6) 3_656 . ? B2 B4 B3 108.45(7) 3_656 . ? B5 B4 B3 108.55(7) . . ? C5 B4 H4 124.5 . . ? B1 B4 H4 122.2 3_656 . ? B2 B4 H4 122.1 3_656 . ? B5 B4 H4 121.3 . . ? B3 B4 H4 121.3 . . ? C5 B5 B2 104.82(7) . 3_656 ? C5 B5 B3 104.75(7) . 3_656 ? B2 B5 B3 60.45(6) 3_656 3_656 ? C5 B5 B4 58.61(5) . . ? B2 B5 B4 59.84(6) 3_656 . ? B3 B5 B4 108.04(7) 3_656 . ? C5 B5 B1 58.56(5) . . ? B2 B5 B1 107.83(7) 3_656 . ? B3 B5 B1 59.65(6) 3_656 . ? B4 B5 B1 107.47(7) . . ? C5 B5 H5 124.7 . . ? B2 B5 H5 122.2 3_656 . ? B3 B5 H5 122.2 3_656 . ? B4 B5 H5 121.7 . . ? B1 B5 H5 121.9 . . ? 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 C4 S1A C1 C2 2.43(11) . . . . ? S1A C1 C2 C3A -2.7(3) . . . . ? C1 C2 C3A C4 1.6(4) . . . . ? C2 C3A C4 C3B -9.6(6) . . . . ? C2 C3A C4 C5 179.21(17) . . . . ? C2 C3A C4 S1B 90(4) . . . . ? C2 C3A C4 S1A 0.1(4) . . . . ? C1 S1A C4 C3A -1.4(3) . . . . ? C1 S1A C4 C3B 82(4) . . . . ? C1 S1A C4 C5 179.49(8) . . . . ? C1 S1A C4 S1B -8.2(2) . . . . ? C3A C4 C5 B1 -24.4(3) . . . . ? C3B C4 C5 B1 165.5(5) . . . . ? S1B C4 C5 B1 -16.6(2) . . . . ? S1A C4 C5 B1 154.65(8) . . . . ? C3A C4 C5 B4 -168.2(3) . . . . ? C3B C4 C5 B4 21.6(5) . . . . ? S1B C4 C5 B4 -160.5(2) . . . . ? S1A C4 C5 B4 10.80(12) . . . . ? C3A C4 C5 B2 47.5(3) . . . . ? C3B C4 C5 B2 -122.7(5) . . . . ? S1B C4 C5 B2 55.2(2) . . . . ? S1A C4 C5 B2 -133.48(8) . . . . ? C3A C4 C5 B3 119.1(3) . . . . ? C3B C4 C5 B3 -51.0(5) . . . . ? S1B C4 C5 B3 126.9(2) . . . . ? S1A C4 C5 B3 -61.84(10) . . . . ? C3A C4 C5 B5 -96.1(3) . . . . ? C3B C4 C5 B5 93.8(5) . . . . ? S1B C4 C5 B5 -88.3(2) . . . . ? S1A C4 C5 B5 82.97(10) . . . . ? C4 C5 B1 B4 148.09(7) . . . 3_656 ? B4 C5 B1 B4 -66.05(10) . . . 3_656 ? B2 C5 B1 B4 39.40(7) . . . 3_656 ? B3 C5 B1 B4 2.88(9) . . . 3_656 ? B5 C5 B1 B4 -102.72(7) . . . 3_656 ? C4 C5 B1 B3 -148.74(7) . . . 3_656 ? B4 C5 B1 B3 -2.89(10) . . . 3_656 ? B2 C5 B1 B3 102.57(8) . . . 3_656 ? B3 C5 B1 B3 66.04(10) . . . 3_656 ? B5 C5 B1 B3 -39.55(7) . . . 3_656 ? C4 C5 B1 B5 -109.19(8) . . . . ? B4 C5 B1 B5 36.67(7) . . . . ? B2 C5 B1 B5 142.12(7) . . . . ? B3 C5 B1 B5 105.60(8) . . . . ? C4 C5 B1 B2 108.69(8) . . . . ? B4 C5 B1 B2 -105.46(8) . . . . ? B3 C5 B1 B2 -36.52(7) . . . . ? B5 C5 B1 B2 -142.12(7) . . . . ? C4 C5 B2 B5 149.21(7) . . . 3_656 ? B1 C5 B2 B5 -102.22(7) . . . 3_656 ? B4 C5 B2 B5 3.01(9) . . . 3_656 ? B3 C5 B2 B5 39.74(7) . . . 3_656 ? B5 C5 B2 B5 -65.72(9) . . . 3_656 ? C4 C5 B2 B4 -147.87(7) . . . 3_656 ? B1 C5 B2 B4 -39.30(7) . . . 3_656 ? B4 C5 B2 B4 65.92(10) . . . 3_656 ? B3 C5 B2 B4 102.65(7) . . . 3_656 ? B5 C5 B2 B4 -2.80(9) . . . 3_656 ? C4 C5 B2 B3 109.47(8) . . . . ? B1 C5 B2 B3 -141.96(7) . . . . ? B4 C5 B2 B3 -36.73(7) . . . . ? B5 C5 B2 B3 -105.46(8) . . . . ? C4 C5 B2 B1 -108.57(8) . . . . ? B4 C5 B2 B1 105.23(8) . . . . ? B3 C5 B2 B1 141.96(7) . . . . ? B5 C5 B2 B1 36.50(7) . . . . ? B4 B1 B2 C5 -134.72(7) 3_656 . . . ? B3 B1 B2 C5 -97.13(7) 3_656 . . . ? B5 B1 B2 C5 -33.73(6) . . . . ? C5 B1 B2 B5 97.13(7) . . . 3_656 ? B4 B1 B2 B5 -37.60(7) 3_656 . . 3_656 ? B3 B1 B2 B5 0.00(9) 3_656 . . 3_656 ? B5 B1 B2 B5 63.39(9) . . . 3_656 ? C5 B1 B2 B4 134.72(7) . . . 3_656 ? B3 B1 B2 B4 37.60(7) 3_656 . . 3_656 ? B5 B1 B2 B4 100.99(7) . . . 3_656 ? C5 B1 B2 B3 33.74(6) . . . . ? B4 B1 B2 B3 -100.98(7) 3_656 . . . ? B3 B1 B2 B3 -63.39(9) 3_656 . . . ? B5 B1 B2 B3 0.01(9) . . . . ? C4 C5 B3 B1 149.54(7) . . . 3_656 ? B1 C5 B3 B1 -65.60(9) . . . 3_656 ? B4 C5 B3 B1 39.52(7) . . . 3_656 ? B2 C5 B3 B1 -102.31(7) . . . 3_656 ? B5 C5 B3 B1 3.25(9) . . . 3_656 ? C4 C5 B3 B5 -147.65(7) . . . 3_656 ? B1 C5 B3 B5 -2.78(9) . . . 3_656 ? B4 C5 B3 B5 102.34(7) . . . 3_656 ? B2 C5 B3 B5 -39.49(6) . . . 3_656 ? B5 C5 B3 B5 66.07(9) . . . 3_656 ? C4 C5 B3 B2 -108.16(8) . . . . ? B1 C5 B3 B2 36.71(7) . . . . ? B4 C5 B3 B2 141.83(7) . . . . ? B5 C5 B3 B2 105.56(8) . . . . ? C4 C5 B3 B4 110.01(8) . . . . ? B1 C5 B3 B4 -105.12(8) . . . . ? B2 C5 B3 B4 -141.83(7) . . . . ? B5 C5 B3 B4 -36.27(7) . . . . ? B5 B2 B3 C5 -134.55(7) 3_656 . . . ? B4 B2 B3 C5 -96.57(7) 3_656 . . . ? B1 B2 B3 C5 -33.56(6) . . . . ? C5 B2 B3 B1 96.56(8) . . . 3_656 ? B5 B2 B3 B1 -37.99(7) 3_656 . . 3_656 ? B4 B2 B3 B1 0.00(10) 3_656 . . 3_656 ? B1 B2 B3 B1 63.00(9) . . . 3_656 ? C5 B2 B3 B5 134.55(7) . . . 3_656 ? B4 B2 B3 B5 37.98(7) 3_656 . . 3_656 ? B1 B2 B3 B5 100.99(7) . . . 3_656 ? C5 B2 B3 B4 33.61(6) . . . . ? B5 B2 B3 B4 -100.94(7) 3_656 . . . ? B4 B2 B3 B4 -62.96(9) 3_656 . . . ? B1 B2 B3 B4 0.05(9) . . . . ? C4 C5 B4 B1 -148.69(7) . . . 3_656 ? B1 C5 B4 B1 66.02(10) . . . 3_656 ? B2 C5 B4 B1 -3.01(10) . . . 3_656 ? B3 C5 B4 B1 -39.60(7) . . . 3_656 ? B5 C5 B4 B1 102.71(7) . . . 3_656 ? C4 C5 B4 B2 148.18(7) . . . 3_656 ? B1 C5 B4 B2 2.88(10) . . . 3_656 ? B2 C5 B4 B2 -66.14(10) . . . 3_656 ? B3 C5 B4 B2 -102.73(7) . . . 3_656 ? B5 C5 B4 B2 39.58(7) . . . 3_656 ? C4 C5 B4 B5 108.60(8) . . . . ? B1 C5 B4 B5 -36.70(7) . . . . ? B2 C5 B4 B5 -105.72(8) . . . . ? B3 C5 B4 B5 -142.31(7) . . . . ? C4 C5 B4 B3 -109.09(8) . . . . ? B1 C5 B4 B3 105.61(8) . . . . ? B2 C5 B4 B3 36.59(7) . . . . ? B5 C5 B4 B3 142.31(7) . . . . ? B1 B3 B4 C5 -134.45(7) 3_656 . . . ? B5 B3 B4 C5 -96.70(7) 3_656 . . . ? B2 B3 B4 C5 -33.73(6) . . . . ? C5 B3 B4 B1 134.45(7) . . . 3_656 ? B5 B3 B4 B1 37.76(7) 3_656 . . 3_656 ? B2 B3 B4 B1 100.72(7) . . . 3_656 ? C5 B3 B4 B2 96.84(8) . . . 3_656 ? B1 B3 B4 B2 -37.61(7) 3_656 . . 3_656 ? B5 B3 B4 B2 0.15(9) 3_656 . . 3_656 ? B2 B3 B4 B2 63.12(9) . . . 3_656 ? C5 B3 B4 B5 33.63(6) . . . . ? B1 B3 B4 B5 -100.82(8) 3_656 . . . ? B5 B3 B4 B5 -63.06(9) 3_656 . . . ? B2 B3 B4 B5 -0.10(9) . . . . ? C4 C5 B5 B2 -149.66(7) . . . 3_656 ? B1 C5 B5 B2 102.09(7) . . . 3_656 ? B4 C5 B5 B2 -39.64(7) . . . 3_656 ? B2 C5 B5 B2 65.47(9) . . . 3_656 ? B3 C5 B5 B2 -3.26(9) . . . 3_656 ? C4 C5 B5 B3 147.59(7) . . . 3_656 ? B1 C5 B5 B3 39.34(7) . . . 3_656 ? B4 C5 B5 B3 -102.39(7) . . . 3_656 ? B2 C5 B5 B3 2.72(9) . . . 3_656 ? B3 C5 B5 B3 -66.02(9) . . . 3_656 ? C4 C5 B5 B4 -110.02(8) . . . . ? B1 C5 B5 B4 141.73(7) . . . . ? B2 C5 B5 B4 105.11(8) . . . . ? B3 C5 B5 B4 36.38(7) . . . . ? C4 C5 B5 B1 108.25(8) . . . . ? B4 C5 B5 B1 -141.73(7) . . . . ? B2 C5 B5 B1 -36.63(7) . . . . ? B3 C5 B5 B1 -105.36(8) . . . . ? B1 B4 B5 C5 -96.77(8) 3_656 . . . ? B2 B4 B5 C5 -134.50(7) 3_656 . . . ? B3 B4 B5 C5 -33.54(6) . . . . ? C5 B4 B5 B2 134.50(7) . . . 3_656 ? B1 B4 B5 B2 37.73(7) 3_656 . . 3_656 ? B3 B4 B5 B2 100.96(7) . . . 3_656 ? C5 B4 B5 B3 96.60(7) . . . 3_656 ? B1 B4 B5 B3 -0.17(9) 3_656 . . 3_656 ? B2 B4 B5 B3 -37.90(7) 3_656 . . 3_656 ? B3 B4 B5 B3 63.06(9) . . . 3_656 ? C5 B4 B5 B1 33.64(6) . . . . ? B1 B4 B5 B1 -63.12(9) 3_656 . . . ? B2 B4 B5 B1 -100.86(7) 3_656 . . . ? B3 B4 B5 B1 0.10(9) . . . . ? B4 B1 B5 C5 96.81(7) 3_656 . . . ? B3 B1 B5 C5 134.73(7) 3_656 . . . ? B2 B1 B5 C5 33.60(6) . . . . ? C5 B1 B5 B2 -96.79(7) . . . 3_656 ? B4 B1 B5 B2 0.02(9) 3_656 . . 3_656 ? B3 B1 B5 B2 37.94(7) 3_656 . . 3_656 ? B2 B1 B5 B2 -63.20(9) . . . 3_656 ? C5 B1 B5 B3 -134.73(7) . . . 3_656 ? B4 B1 B5 B3 -37.92(7) 3_656 . . 3_656 ? B2 B1 B5 B3 -101.14(8) . . . 3_656 ? C5 B1 B5 B4 -33.66(6) . . . . ? B4 B1 B5 B4 63.15(9) 3_656 . . . ? B3 B1 B5 B4 101.07(8) 3_656 . . . ? B2 B1 B5 B4 -0.07(9) . . . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 25.0 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.67 _refine_diff_density_min -0.51 _refine_diff_density_rms 0.057