# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_97254 _database_code_depnum_ccdc_archive 'CCDC 875507' #TrackingRef '10585_web_deposit_cif_file_0_PiotrKaszynski_1333894198.97254.cif' _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common 97254 _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C12 H31 B10 N3' _chemical_formula_weight 325.50 _chemical_melting_point ? _chemical_compound_source 'Prof. J Harvey - Vanderbilt University' 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.1832(7) _cell_length_b 11.4422(7) _cell_length_c 16.2022(10) _cell_angle_alpha 90.00 _cell_angle_beta 109.272(1) _cell_angle_gamma 90.00 _cell_volume 1957.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plate _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.105 _exptl_crystal_density_method ? _exptl_crystal_F_000 696 _exptl_absorpt_coefficient_mu 0.058 _exptl_absorpt_correction_type 'SADABS (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.828 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9435 _diffrn_reflns_av_R_equivalents 0.0312 _diffrn_reflns_av_sigmaI/netI 0.0509 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 25.06 _reflns_number_total 3414 _reflns_number_observed 2457 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.8456P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3414 _refine_ls_number_parameters 227 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0878 _refine_ls_R_factor_obs 0.0577 _refine_ls_wR_factor_all 0.1444 _refine_ls_wR_factor_obs 0.1296 _refine_ls_goodness_of_fit_all 1.054 _refine_ls_goodness_of_fit_obs 1.128 _refine_ls_restrained_S_all 1.054 _refine_ls_restrained_S_obs 1.128 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group N1 N 0.4789(2) 0.25715(14) -0.09590(10) 0.0280(4) Uani 1 d . . C1 C 0.6538(2) 0.3156(2) -0.16400(13) 0.0294(5) Uani 1 d . . C2 C 0.5897(2) 0.1992(2) -0.20107(14) 0.0335(5) Uani 1 d . . H2A H 0.5476(2) 0.2068(2) -0.26500(14) 0.040 Uiso 1 calc R . H2B H 0.6548(2) 0.1373(2) -0.19075(14) 0.040 Uiso 1 calc R . C3 C 0.4919(2) 0.1643(2) -0.15835(14) 0.0351(5) Uani 1 d . . H3A H 0.4089(2) 0.1517(2) -0.20423(14) 0.042 Uiso 1 calc R . H3B H 0.5180(2) 0.0898(2) -0.12634(14) 0.042 Uiso 1 calc R . C4 C 0.5485(2) 0.4076(2) -0.18394(14) 0.0317(5) Uani 1 d . . H4A H 0.5849(2) 0.4837(2) -0.15878(14) 0.038 Uiso 1 calc R . H4B H 0.5102(2) 0.4173(2) -0.24802(14) 0.038 Uiso 1 calc R . C5 C 0.4468(2) 0.3710(2) -0.1456(2) 0.0373(6) Uani 1 d . . H5A H 0.4367(2) 0.4330(2) -0.1058(2) 0.045 Uiso 1 calc R . H5B H 0.3650(2) 0.3625(2) -0.1935(2) 0.045 Uiso 1 calc R . C6 C 0.7088(2) 0.3019(2) -0.06420(14) 0.0367(6) Uani 1 d . . H6A H 0.7739(2) 0.2397(2) -0.04965(14) 0.044 Uiso 1 calc R . H6B H 0.7501(2) 0.3758(2) -0.03800(14) 0.044 Uiso 1 calc R . C7 C 0.6059(2) 0.2710(2) -0.02551(14) 0.0389(6) Uani 1 d . . H7A H 0.6286(2) 0.1971(2) 0.00790(14) 0.047 Uiso 1 calc R . H7B H 0.6004(2) 0.3333(2) 0.01548(14) 0.047 Uiso 1 calc R . C8 C 0.7559(2) 0.3465(2) -0.20361(14) 0.0335(5) Uani 1 d . . H8A H 0.7164(2) 0.3481(2) -0.26802(14) 0.040 Uiso 1 calc R . H8B H 0.8198(2) 0.2832(2) -0.18915(14) 0.040 Uiso 1 calc R . C9 C 0.8247(2) 0.4622(2) -0.17476(15) 0.0365(5) Uani 1 d . . H9A H 0.7649(2) 0.5272(2) -0.19899(15) 0.044 Uiso 1 calc R . H9B H 0.8518(2) 0.4675(2) -0.11021(15) 0.044 Uiso 1 calc R . C10 C 0.9394(2) 0.4768(2) -0.20370(14) 0.0328(5) Uani 1 d . . H10A H 0.9111(2) 0.4780(2) -0.26839(14) 0.039 Uiso 1 calc R . H10B H 0.9955(2) 0.4082(2) -0.18373(14) 0.039 Uiso 1 calc R . C11 C 1.0148(2) 0.5866(2) -0.16938(15) 0.0386(6) Uani 1 d . . H11A H 1.0257(2) 0.5950(2) -0.10650(15) 0.046 Uiso 1 calc R . H11B H 0.9659(2) 0.6550(2) -0.20026(15) 0.046 Uiso 1 calc R . C12 C 1.1445(2) 0.5879(2) -0.1805(2) 0.0477(6) Uani 1 d . . H12A H 1.1860(6) 0.6629(5) -0.1602(9) 0.057 Uiso 1 calc R . H12B H 1.1349(2) 0.5771(13) -0.2423(2) 0.057 Uiso 1 calc R . H12C H 1.1962(5) 0.5244(8) -0.1461(8) 0.057 Uiso 1 calc R . B1 B 0.1293(2) 0.1721(2) 0.0368(2) 0.0336(6) Uani 1 d . . B2 B 0.2722(2) 0.2310(2) 0.0861(2) 0.0361(6) Uani 1 d . . H2C H 0.3013(2) 0.2593(2) 0.1561(2) 0.043 Uiso 1 calc R . B3 B 0.1524(2) 0.2929(2) -0.0145(2) 0.0320(6) Uani 1 d . . H3C H 0.0875(2) 0.3699(2) -0.0234(2) 0.038 Uiso 1 calc R . B4 B 0.1267(2) 0.1443(2) -0.0652(2) 0.0337(6) Uani 1 d . . H4C H 0.0410(2) 0.1044(2) -0.1142(2) 0.040 Uiso 1 calc R . B5 B 0.2462(2) 0.0819(2) 0.0355(2) 0.0367(6) Uani 1 d . . H5C H 0.2546(2) -0.0071(2) 0.0658(2) 0.044 Uiso 1 calc R . B6 B 0.3199(2) 0.3135(2) 0.0074(2) 0.0330(6) Uani 1 d . . H6C H 0.3624(2) 0.4025(2) 0.0251(2) 0.040 Uiso 1 calc R . B7 B 0.2181(2) 0.2513(2) -0.0985(2) 0.0300(6) Uani 1 d . . H7C H 0.1793(2) 0.2906(2) -0.1654(2) 0.036 Uiso 1 calc R . B8 B 0.2847(2) 0.1047(2) -0.0634(2) 0.0325(6) Uani 1 d . . H8C H 0.2994(2) 0.0278(2) -0.1017(2) 0.039 Uiso 1 calc R . B9 B 0.3856(2) 0.1659(2) 0.0421(2) 0.0340(6) Uani 1 d . . H9C H 0.4804(2) 0.1373(2) 0.0873(2) 0.041 Uiso 1 calc R . B10 B 0.3744(2) 0.2258(2) -0.05568(15) 0.0296(6) Uani 1 d . . N2 N 0.0253(2) 0.1524(2) 0.07263(12) 0.0357(5) Uani 1 d . . N3 N -0.0541(2) 0.1407(2) 0.09777(14) 0.0459(5) Uani 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0288(9) 0.0267(10) 0.0239(9) -0.0016(7) 0.0026(7) 0.0020(7) C1 0.0302(11) 0.0291(12) 0.0257(11) -0.0013(9) 0.0047(9) 0.0015(9) C2 0.0374(12) 0.0297(12) 0.0326(12) -0.0043(9) 0.0104(10) 0.0029(10) C3 0.0404(13) 0.0318(13) 0.0323(12) -0.0094(9) 0.0110(10) -0.0021(10) C4 0.0354(12) 0.0301(12) 0.0290(11) 0.0005(9) 0.0097(10) 0.0011(10) C5 0.0368(13) 0.0311(12) 0.0435(14) 0.0073(10) 0.0124(11) 0.0077(10) C6 0.0319(12) 0.0448(14) 0.0288(12) 0.0010(10) 0.0038(10) -0.0003(10) C7 0.0298(12) 0.055(2) 0.0256(11) -0.0012(10) 0.0002(10) -0.0037(11) C8 0.0354(12) 0.0336(13) 0.0308(12) -0.0024(9) 0.0100(10) 0.0036(10) C9 0.0356(12) 0.0355(13) 0.0387(13) -0.0042(10) 0.0127(10) 0.0021(10) C10 0.0330(12) 0.0346(13) 0.0294(11) 0.0015(9) 0.0083(10) 0.0030(10) C11 0.0386(13) 0.0384(14) 0.0362(13) 0.0017(10) 0.0090(10) -0.0017(11) C12 0.0438(14) 0.052(2) 0.0450(15) 0.0058(12) 0.0111(12) -0.0105(12) B1 0.0352(14) 0.0357(15) 0.0291(13) 0.0030(11) 0.0097(11) 0.0029(11) B2 0.0382(15) 0.043(2) 0.0241(12) 0.0002(11) 0.0069(11) 0.0024(12) B3 0.0354(14) 0.0321(14) 0.0266(13) 0.0005(10) 0.0076(11) 0.0051(11) B4 0.0342(14) 0.0328(14) 0.0305(13) -0.0035(11) 0.0057(11) 0.0010(11) B5 0.0363(14) 0.0340(14) 0.0363(14) 0.0050(12) 0.0072(12) 0.0025(12) B6 0.0393(14) 0.0301(14) 0.0269(13) -0.0033(10) 0.0074(11) -0.0025(11) B7 0.0332(13) 0.0295(13) 0.0240(12) -0.0013(10) 0.0051(10) 0.0033(11) B8 0.0351(14) 0.0268(13) 0.0326(13) -0.0004(10) 0.0071(11) 0.0051(11) B9 0.0339(14) 0.0361(15) 0.0281(13) 0.0039(11) 0.0047(11) 0.0027(11) B10 0.0311(13) 0.0276(13) 0.0255(12) -0.0015(10) 0.0033(10) 0.0021(10) N2 0.0407(11) 0.0303(11) 0.0336(11) 0.0022(8) 0.0088(9) -0.0007(9) N3 0.0516(13) 0.0419(13) 0.0490(13) 0.0053(10) 0.0230(11) -0.0032(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C3 1.507(3) . ? N1 C7 1.508(2) . ? N1 C5 1.512(3) . ? N1 B10 1.556(3) . ? C1 C8 1.525(3) . ? C1 C4 1.532(3) . ? C1 C6 1.537(3) . ? C1 C2 1.538(3) . ? C2 C3 1.528(3) . ? C4 C5 1.524(3) . ? C6 C7 1.522(3) . ? C8 C9 1.524(3) . ? C9 C10 1.514(3) . ? C10 C11 1.513(3) . ? C11 C12 1.519(3) . ? B1 N2 1.479(3) . ? B1 B5 1.672(4) . ? B1 B4 1.673(3) . ? B1 B2 1.674(4) . ? B1 B3 1.676(4) . ? B2 B6 1.802(4) . ? B2 B9 1.808(4) . ? B2 B3 1.873(3) . ? B2 B5 1.874(4) . ? B3 B6 1.803(4) . ? B3 B7 1.811(3) . ? B3 B4 1.870(4) . ? B4 B7 1.789(4) . ? B4 B8 1.815(4) . ? B4 B5 1.876(3) . ? B5 B9 1.804(4) . ? B5 B8 1.810(4) . ? B6 B10 1.684(3) . ? B6 B9 1.854(4) . ? B6 B7 1.860(3) . ? B7 B10 1.680(3) . ? B7 B8 1.848(3) . ? B8 B10 1.691(3) . ? B8 B9 1.847(3) . ? B9 B10 1.693(3) . ? N2 N3 1.101(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 N1 C7 107.8(2) . . ? C3 N1 C5 108.0(2) . . ? C7 N1 C5 108.2(2) . . ? C3 N1 B10 111.8(2) . . ? C7 N1 B10 110.9(2) . . ? C5 N1 B10 110.0(2) . . ? C8 C1 C4 112.5(2) . . ? C8 C1 C6 111.8(2) . . ? C4 C1 C6 107.8(2) . . ? C8 C1 C2 110.7(2) . . ? C4 C1 C2 106.6(2) . . ? C6 C1 C2 107.2(2) . . ? C3 C2 C1 111.2(2) . . ? N1 C3 C2 111.2(2) . . ? C5 C4 C1 110.5(2) . . ? N1 C5 C4 112.1(2) . . ? C7 C6 C1 111.3(2) . . ? N1 C7 C6 111.3(2) . . ? C1 C8 C9 116.4(2) . . ? C10 C9 C8 113.2(2) . . ? C9 C10 C11 113.8(2) . . ? C10 C11 C12 113.7(2) . . ? N2 B1 B5 129.1(2) . . ? N2 B1 B4 126.8(2) . . ? B5 B1 B4 68.2(2) . . ? N2 B1 B2 128.6(2) . . ? B5 B1 B2 68.1(2) . . ? B4 B1 B2 104.5(2) . . ? N2 B1 B3 126.2(2) . . ? B5 B1 B3 104.7(2) . . ? B4 B1 B3 67.9(2) . . ? B2 B1 B3 68.0(2) . . ? B1 B2 B6 109.4(2) . . ? B1 B2 B9 109.2(2) . . ? B6 B2 B9 61.81(14) . . ? B1 B2 B3 56.03(14) . . ? B6 B2 B3 58.71(14) . . ? B9 B2 B3 101.9(2) . . ? B1 B2 B5 55.88(14) . . ? B6 B2 B5 102.0(2) . . ? B9 B2 B5 58.67(14) . . ? B3 B2 B5 90.1(2) . . ? B1 B3 B6 109.3(2) . . ? B1 B3 B7 108.8(2) . . ? B6 B3 B7 61.94(13) . . ? B1 B3 B4 56.00(14) . . ? B6 B3 B4 101.8(2) . . ? B7 B3 B4 58.11(13) . . ? B1 B3 B2 55.97(14) . . ? B6 B3 B2 58.67(13) . . ? B7 B3 B2 101.7(2) . . ? B4 B3 B2 90.0(2) . . ? B1 B4 B7 110.0(2) . . ? B1 B4 B8 109.4(2) . . ? B7 B4 B8 61.69(14) . . ? B1 B4 B3 56.11(14) . . ? B7 B4 B3 59.31(13) . . ? B8 B4 B3 102.3(2) . . ? B1 B4 B5 55.85(14) . . ? B7 B4 B5 102.1(2) . . ? B8 B4 B5 58.71(14) . . ? B3 B4 B5 90.10(15) . . ? B1 B5 B9 109.5(2) . . ? B1 B5 B8 109.7(2) . . ? B9 B5 B8 61.45(14) . . ? B1 B5 B2 56.01(14) . . ? B9 B5 B2 58.84(14) . . ? B8 B5 B2 102.0(2) . . ? B1 B5 B4 55.93(14) . . ? B9 B5 B4 101.7(2) . . ? B8 B5 B4 58.96(13) . . ? B2 B5 B4 89.8(2) . . ? B10 B6 B2 111.6(2) . . ? B10 B6 B3 111.3(2) . . ? B2 B6 B3 62.61(14) . . ? B10 B6 B9 56.93(14) . . ? B2 B6 B9 59.25(14) . . ? B3 B6 B9 102.9(2) . . ? B10 B6 B7 56.33(13) . . ? B2 B6 B7 102.6(2) . . ? B3 B6 B7 59.26(13) . . ? B9 B6 B7 89.52(15) . . ? B10 B7 B4 112.1(2) . . ? B10 B7 B3 111.1(2) . . ? B4 B7 B3 62.59(14) . . ? B10 B7 B8 57.05(13) . . ? B4 B7 B8 59.86(14) . . ? B3 B7 B8 103.3(2) . . ? B10 B7 B6 56.55(13) . . ? B4 B7 B6 102.7(2) . . ? B3 B7 B6 58.80(13) . . ? B8 B7 B6 90.08(15) . . ? B10 B8 B5 111.2(2) . . ? B10 B8 B4 110.3(2) . . ? B5 B8 B4 62.33(14) . . ? B10 B8 B9 56.97(13) . . ? B5 B8 B9 59.12(14) . . ? B4 B8 B9 102.4(2) . . ? B10 B8 B7 56.48(13) . . ? B5 B8 B7 102.4(2) . . ? B4 B8 B7 58.46(13) . . ? B9 B8 B7 90.1(2) . . ? B10 B9 B5 111.4(2) . . ? B10 B9 B2 110.9(2) . . ? B5 B9 B2 62.49(15) . . ? B10 B9 B8 56.88(14) . . ? B5 B9 B8 59.42(14) . . ? B2 B9 B8 103.1(2) . . ? B10 B9 B6 56.47(13) . . ? B5 B9 B6 102.7(2) . . ? B2 B9 B6 58.94(14) . . ? B8 B9 B6 90.28(15) . . ? N1 B10 B7 127.6(2) . . ? N1 B10 B6 126.1(2) . . ? B7 B10 B6 67.12(15) . . ? N1 B10 B8 131.8(2) . . ? B7 B10 B8 66.47(15) . . ? B6 B10 B8 102.0(2) . . ? N1 B10 B9 130.6(2) . . ? B7 B10 B9 101.7(2) . . ? B6 B10 B9 66.60(15) . . ? B8 B10 B9 66.2(2) . . ? N3 N2 B1 177.7(2) . . ? 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 C8 C1 C2 C3 177.1(2) . . . . ? C4 C1 C2 C3 -60.3(2) . . . . ? C6 C1 C2 C3 54.9(2) . . . . ? C7 N1 C3 C2 -60.9(2) . . . . ? C5 N1 C3 C2 55.8(2) . . . . ? B10 N1 C3 C2 176.9(2) . . . . ? C1 C2 C3 N1 3.7(2) . . . . ? C8 C1 C4 C5 178.2(2) . . . . ? C6 C1 C4 C5 -58.1(2) . . . . ? C2 C1 C4 C5 56.6(2) . . . . ? C3 N1 C5 C4 -59.6(2) . . . . ? C7 N1 C5 C4 56.9(2) . . . . ? B10 N1 C5 C4 178.2(2) . . . . ? C1 C4 C5 N1 2.1(2) . . . . ? C8 C1 C6 C7 -180.0(2) . . . . ? C4 C1 C6 C7 56.0(2) . . . . ? C2 C1 C6 C7 -58.4(2) . . . . ? C3 N1 C7 C6 57.4(2) . . . . ? C5 N1 C7 C6 -59.1(2) . . . . ? B10 N1 C7 C6 -179.9(2) . . . . ? C1 C6 C7 N1 2.4(3) . . . . ? C4 C1 C8 C9 59.0(2) . . . . ? C6 C1 C8 C9 -62.4(2) . . . . ? C2 C1 C8 C9 178.1(2) . . . . ? C1 C8 C9 C10 169.7(2) . . . . ? C8 C9 C10 C11 -175.3(2) . . . . ? C9 C10 C11 C12 166.7(2) . . . . ? N2 B1 B2 B6 -145.2(2) . . . . ? B5 B1 B2 B6 91.6(2) . . . . ? B4 B1 B2 B6 32.7(2) . . . . ? B3 B1 B2 B6 -25.7(2) . . . . ? N2 B1 B2 B9 148.9(2) . . . . ? B5 B1 B2 B9 25.6(2) . . . . ? B4 B1 B2 B9 -33.3(2) . . . . ? B3 B1 B2 B9 -91.7(2) . . . . ? N2 B1 B2 B3 -119.5(3) . . . . ? B5 B1 B2 B3 117.3(2) . . . . ? B4 B1 B2 B3 58.4(2) . . . . ? B3 B1 B2 B3 0.0 . . . . ? N2 B1 B2 B5 123.2(3) . . . . ? B5 B1 B2 B5 0.0 . . . . ? B4 B1 B2 B5 -58.9(2) . . . . ? B3 B1 B2 B5 -117.3(2) . . . . ? N2 B1 B3 B6 148.3(2) . . . . ? B5 B1 B3 B6 -32.8(2) . . . . ? B4 B1 B3 B6 -91.4(2) . . . . ? B2 B1 B3 B6 25.7(2) . . . . ? N2 B1 B3 B7 -145.7(2) . . . . ? B5 B1 B3 B7 33.1(2) . . . . ? B4 B1 B3 B7 -25.5(2) . . . . ? B2 B1 B3 B7 91.7(2) . . . . ? N2 B1 B3 B4 -120.3(3) . . . . ? B5 B1 B3 B4 58.6(2) . . . . ? B4 B1 B3 B4 0.0 . . . . ? B2 B1 B3 B4 117.1(2) . . . . ? N2 B1 B3 B2 122.6(3) . . . . ? B5 B1 B3 B2 -58.5(2) . . . . ? B4 B1 B3 B2 -117.1(2) . . . . ? B2 B1 B3 B2 0.0 . . . . ? B1 B2 B3 B1 0.0 . . . . ? B6 B2 B3 B1 151.4(2) . . . . ? B9 B2 B3 B1 105.3(2) . . . . ? B5 B2 B3 B1 47.4(2) . . . . ? B1 B2 B3 B6 -151.4(2) . . . . ? B6 B2 B3 B6 0.0 . . . . ? B9 B2 B3 B6 -46.1(2) . . . . ? B5 B2 B3 B6 -104.0(2) . . . . ? B1 B2 B3 B7 -104.9(2) . . . . ? B6 B2 B3 B7 46.5(2) . . . . ? B9 B2 B3 B7 0.4(2) . . . . ? B5 B2 B3 B7 -57.5(2) . . . . ? B1 B2 B3 B4 -47.6(2) . . . . ? B6 B2 B3 B4 103.8(2) . . . . ? B9 B2 B3 B4 57.7(2) . . . . ? B5 B2 B3 B4 -0.2(2) . . . . ? N2 B1 B4 B7 145.5(2) . . . . ? B5 B1 B4 B7 -91.3(2) . . . . ? B2 B1 B4 B7 -32.5(2) . . . . ? B3 B1 B4 B7 26.0(2) . . . . ? N2 B1 B4 B8 -148.6(2) . . . . ? B5 B1 B4 B8 -25.3(2) . . . . ? B2 B1 B4 B8 33.5(2) . . . . ? B3 B1 B4 B8 92.0(2) . . . . ? N2 B1 B4 B3 119.5(3) . . . . ? B5 B1 B4 B3 -117.3(2) . . . . ? B2 B1 B4 B3 -58.5(2) . . . . ? B3 B1 B4 B3 0.0 . . . . ? N2 B1 B4 B5 -123.3(3) . . . . ? B5 B1 B4 B5 0.0 . . . . ? B2 B1 B4 B5 58.8(2) . . . . ? B3 B1 B4 B5 117.3(2) . . . . ? B1 B3 B4 B1 0.0 . . . . ? B6 B3 B4 B1 105.5(2) . . . . ? B7 B3 B4 B1 151.4(2) . . . . ? B2 B3 B4 B1 47.5(2) . . . . ? B1 B3 B4 B7 -151.4(2) . . . . ? B6 B3 B4 B7 -45.91(15) . . . . ? B7 B3 B4 B7 0.0 . . . . ? B2 B3 B4 B7 -103.8(2) . . . . ? B1 B3 B4 B8 -105.3(2) . . . . ? B6 B3 B4 B8 0.2(2) . . . . ? B7 B3 B4 B8 46.10(15) . . . . ? B2 B3 B4 B8 -57.7(2) . . . . ? B1 B3 B4 B5 -47.4(2) . . . . ? B6 B3 B4 B5 58.1(2) . . . . ? B7 B3 B4 B5 104.0(2) . . . . ? B2 B3 B4 B5 0.2(2) . . . . ? N2 B1 B5 B9 -148.4(2) . . . . ? B4 B1 B5 B9 91.1(2) . . . . ? B2 B1 B5 B9 -25.7(2) . . . . ? B3 B1 B5 B9 32.7(2) . . . . ? N2 B1 B5 B8 145.9(2) . . . . ? B4 B1 B5 B8 25.4(2) . . . . ? B2 B1 B5 B8 -91.4(2) . . . . ? B3 B1 B5 B8 -33.0(2) . . . . ? N2 B1 B5 B2 -122.7(3) . . . . ? B4 B1 B5 B2 116.8(2) . . . . ? B2 B1 B5 B2 0.0 . . . . ? B3 B1 B5 B2 58.4(2) . . . . ? N2 B1 B5 B4 120.5(3) . . . . ? B4 B1 B5 B4 0.0 . . . . ? B2 B1 B5 B4 -116.8(2) . . . . ? B3 B1 B5 B4 -58.4(2) . . . . ? B1 B2 B5 B1 0.0 . . . . ? B6 B2 B5 B1 -105.4(2) . . . . ? B9 B2 B5 B1 -151.5(2) . . . . ? B3 B2 B5 B1 -47.49(15) . . . . ? B1 B2 B5 B9 151.5(2) . . . . ? B6 B2 B5 B9 46.0(2) . . . . ? B9 B2 B5 B9 0.0 . . . . ? B3 B2 B5 B9 104.0(2) . . . . ? B1 B2 B5 B8 105.8(2) . . . . ? B6 B2 B5 B8 0.4(2) . . . . ? B9 B2 B5 B8 -45.6(2) . . . . ? B3 B2 B5 B8 58.3(2) . . . . ? B1 B2 B5 B4 47.7(2) . . . . ? B6 B2 B5 B4 -57.8(2) . . . . ? B9 B2 B5 B4 -103.8(2) . . . . ? B3 B2 B5 B4 0.2(2) . . . . ? B1 B4 B5 B1 0.0 . . . . ? B7 B4 B5 B1 106.1(2) . . . . ? B8 B4 B5 B1 151.9(2) . . . . ? B3 B4 B5 B1 47.5(2) . . . . ? B1 B4 B5 B9 -105.8(2) . . . . ? B7 B4 B5 B9 0.3(2) . . . . ? B8 B4 B5 B9 46.1(2) . . . . ? B3 B4 B5 B9 -58.2(2) . . . . ? B1 B4 B5 B8 -151.9(2) . . . . ? B7 B4 B5 B8 -45.8(2) . . . . ? B8 B4 B5 B8 0.0 . . . . ? B3 B4 B5 B8 -104.3(2) . . . . ? B1 B4 B5 B2 -47.7(2) . . . . ? B7 B4 B5 B2 58.4(2) . . . . ? B8 B4 B5 B2 104.1(2) . . . . ? B3 B4 B5 B2 -0.2(2) . . . . ? B1 B2 B6 B10 -78.7(2) . . . . ? B9 B2 B6 B10 23.3(2) . . . . ? B3 B2 B6 B10 -103.6(2) . . . . ? B5 B2 B6 B10 -20.9(2) . . . . ? B1 B2 B6 B3 24.9(2) . . . . ? B9 B2 B6 B3 126.9(2) . . . . ? B3 B2 B6 B3 0.0 . . . . ? B5 B2 B6 B3 82.7(2) . . . . ? B1 B2 B6 B9 -102.0(2) . . . . ? B9 B2 B6 B9 0.0 . . . . ? B3 B2 B6 B9 -126.9(2) . . . . ? B5 B2 B6 B9 -44.21(15) . . . . ? B1 B2 B6 B7 -20.2(2) . . . . ? B9 B2 B6 B7 81.8(2) . . . . ? B3 B2 B6 B7 -45.12(15) . . . . ? B5 B2 B6 B7 37.6(2) . . . . ? B1 B3 B6 B10 79.2(2) . . . . ? B7 B3 B6 B10 -22.4(2) . . . . ? B4 B3 B6 B10 21.3(2) . . . . ? B2 B3 B6 B10 104.1(2) . . . . ? B1 B3 B6 B2 -24.9(2) . . . . ? B7 B3 B6 B2 -126.4(2) . . . . ? B4 B3 B6 B2 -82.7(2) . . . . ? B2 B3 B6 B2 0.0 . . . . ? B1 B3 B6 B9 20.0(2) . . . . ? B7 B3 B6 B9 -81.6(2) . . . . ? B4 B3 B6 B9 -37.9(2) . . . . ? B2 B3 B6 B9 44.8(2) . . . . ? B1 B3 B6 B7 101.6(2) . . . . ? B7 B3 B6 B7 0.0 . . . . ? B4 B3 B6 B7 43.72(15) . . . . ? B2 B3 B6 B7 126.4(2) . . . . ? B1 B4 B7 B10 78.1(2) . . . . ? B8 B4 B7 B10 -23.8(2) . . . . ? B3 B4 B7 B10 103.1(2) . . . . ? B5 B4 B7 B10 20.3(2) . . . . ? B1 B4 B7 B3 -25.0(2) . . . . ? B8 B4 B7 B3 -126.9(2) . . . . ? B3 B4 B7 B3 0.0 . . . . ? B5 B4 B7 B3 -82.8(2) . . . . ? B1 B4 B7 B8 101.8(2) . . . . ? B8 B4 B7 B8 0.0 . . . . ? B3 B4 B7 B8 126.9(2) . . . . ? B5 B4 B7 B8 44.06(15) . . . . ? B1 B4 B7 B6 19.3(2) . . . . ? B8 B4 B7 B6 -82.6(2) . . . . ? B3 B4 B7 B6 44.33(15) . . . . ? B5 B4 B7 B6 -38.5(2) . . . . ? B1 B3 B7 B10 -80.0(2) . . . . ? B6 B3 B7 B10 22.4(2) . . . . ? B4 B3 B7 B10 -104.8(2) . . . . ? B2 B3 B7 B10 -22.2(2) . . . . ? B1 B3 B7 B4 24.8(2) . . . . ? B6 B3 B7 B4 127.2(2) . . . . ? B4 B3 B7 B4 0.0 . . . . ? B2 B3 B7 B4 82.6(2) . . . . ? B1 B3 B7 B8 -20.5(2) . . . . ? B6 B3 B7 B8 81.9(2) . . . . ? B4 B3 B7 B8 -45.29(15) . . . . ? B2 B3 B7 B8 37.3(2) . . . . ? B1 B3 B7 B6 -102.4(2) . . . . ? B6 B3 B7 B6 0.0 . . . . ? B4 B3 B7 B6 -127.2(2) . . . . ? B2 B3 B7 B6 -44.6(2) . . . . ? B10 B6 B7 B10 0.0 . . . . ? B2 B6 B7 B10 -107.7(2) . . . . ? B3 B6 B7 B10 -154.8(2) . . . . ? B9 B6 B7 B10 -49.44(15) . . . . ? B10 B6 B7 B4 108.3(2) . . . . ? B2 B6 B7 B4 0.6(2) . . . . ? B3 B6 B7 B4 -46.5(2) . . . . ? B9 B6 B7 B4 58.8(2) . . . . ? B10 B6 B7 B3 154.8(2) . . . . ? B2 B6 B7 B3 47.1(2) . . . . ? B3 B6 B7 B3 0.0 . . . . ? B9 B6 B7 B3 105.3(2) . . . . ? B10 B6 B7 B8 49.25(15) . . . . ? B2 B6 B7 B8 -58.5(2) . . . . ? B3 B6 B7 B8 -105.5(2) . . . . ? B9 B6 B7 B8 -0.2(2) . . . . ? B1 B5 B8 B10 78.0(2) . . . . ? B9 B5 B8 B10 -24.0(2) . . . . ? B2 B5 B8 B10 20.1(2) . . . . ? B4 B5 B8 B10 102.5(2) . . . . ? B1 B5 B8 B4 -24.5(2) . . . . ? B9 B5 B8 B4 -126.6(2) . . . . ? B2 B5 B8 B4 -82.4(2) . . . . ? B4 B5 B8 B4 0.0 . . . . ? B1 B5 B8 B9 102.1(2) . . . . ? B9 B5 B8 B9 0.0 . . . . ? B2 B5 B8 B9 44.15(15) . . . . ? B4 B5 B8 B9 126.6(2) . . . . ? B1 B5 B8 B7 19.5(2) . . . . ? B9 B5 B8 B7 -82.6(2) . . . . ? B2 B5 B8 B7 -38.5(2) . . . . ? B4 B5 B8 B7 43.97(15) . . . . ? B1 B4 B8 B10 -79.5(2) . . . . ? B7 B4 B8 B10 23.3(2) . . . . ? B3 B4 B8 B10 -21.4(2) . . . . ? B5 B4 B8 B10 -104.0(2) . . . . ? B1 B4 B8 B5 24.4(2) . . . . ? B7 B4 B8 B5 127.3(2) . . . . ? B3 B4 B8 B5 82.5(2) . . . . ? B5 B4 B8 B5 0.0 . . . . ? B1 B4 B8 B9 -20.4(2) . . . . ? B7 B4 B8 B9 82.4(2) . . . . ? B3 B4 B8 B9 37.7(2) . . . . ? B5 B4 B8 B9 -44.9(2) . . . . ? B1 B4 B8 B7 -102.8(2) . . . . ? B7 B4 B8 B7 0.0 . . . . ? B3 B4 B8 B7 -44.73(14) . . . . ? B5 B4 B8 B7 -127.3(2) . . . . ? B10 B7 B8 B10 0.0 . . . . ? B4 B7 B8 B10 -153.6(2) . . . . ? B3 B7 B8 B10 -106.7(2) . . . . ? B6 B7 B8 B10 -48.87(14) . . . . ? B10 B7 B8 B5 107.4(2) . . . . ? B4 B7 B8 B5 -46.2(2) . . . . ? B3 B7 B8 B5 0.7(2) . . . . ? B6 B7 B8 B5 58.5(2) . . . . ? B10 B7 B8 B4 153.6(2) . . . . ? B4 B7 B8 B4 0.0 . . . . ? B3 B7 B8 B4 46.8(2) . . . . ? B6 B7 B8 B4 104.7(2) . . . . ? B10 B7 B8 B9 49.06(15) . . . . ? B4 B7 B8 B9 -104.5(2) . . . . ? B3 B7 B8 B9 -57.7(2) . . . . ? B6 B7 B8 B9 0.2(2) . . . . ? B1 B5 B9 B10 -78.3(2) . . . . ? B8 B5 B9 B10 24.0(2) . . . . ? B2 B5 B9 B10 -103.2(2) . . . . ? B4 B5 B9 B10 -20.6(2) . . . . ? B1 B5 B9 B2 24.9(2) . . . . ? B8 B5 B9 B2 127.2(2) . . . . ? B2 B5 B9 B2 0.0 . . . . ? B4 B5 B9 B2 82.6(2) . . . . ? B1 B5 B9 B8 -102.4(2) . . . . ? B8 B5 B9 B8 0.0 . . . . ? B2 B5 B9 B8 -127.2(2) . . . . ? B4 B5 B9 B8 -44.63(15) . . . . ? B1 B5 B9 B6 -19.7(2) . . . . ? B8 B5 B9 B6 82.7(2) . . . . ? B2 B5 B9 B6 -44.52(15) . . . . ? B4 B5 B9 B6 38.1(2) . . . . ? B1 B2 B9 B10 79.2(2) . . . . ? B6 B2 B9 B10 -23.0(2) . . . . ? B3 B2 B9 B10 21.3(2) . . . . ? B5 B2 B9 B10 104.0(2) . . . . ? B1 B2 B9 B5 -24.8(2) . . . . ? B6 B2 B9 B5 -127.0(2) . . . . ? B3 B2 B9 B5 -82.7(2) . . . . ? B5 B2 B9 B5 0.0 . . . . ? B1 B2 B9 B8 20.0(2) . . . . ? B6 B2 B9 B8 -82.3(2) . . . . ? B3 B2 B9 B8 -38.0(2) . . . . ? B5 B2 B9 B8 44.7(2) . . . . ? B1 B2 B9 B6 102.2(2) . . . . ? B6 B2 B9 B6 0.0 . . . . ? B3 B2 B9 B6 44.3(2) . . . . ? B5 B2 B9 B6 127.0(2) . . . . ? B10 B8 B9 B10 0.0 . . . . ? B5 B8 B9 B10 -153.1(2) . . . . ? B4 B8 B9 B10 -106.3(2) . . . . ? B7 B8 B9 B10 -48.69(15) . . . . ? B10 B8 B9 B5 153.1(2) . . . . ? B5 B8 B9 B5 0.0 . . . . ? B4 B8 B9 B5 46.7(2) . . . . ? B7 B8 B9 B5 104.4(2) . . . . ? B10 B8 B9 B2 106.6(2) . . . . ? B5 B8 B9 B2 -46.5(2) . . . . ? B4 B8 B9 B2 0.2(2) . . . . ? B7 B8 B9 B2 57.9(2) . . . . ? B10 B8 B9 B6 48.50(15) . . . . ? B5 B8 B9 B6 -104.6(2) . . . . ? B4 B8 B9 B6 -57.8(2) . . . . ? B7 B8 B9 B6 -0.2(2) . . . . ? B10 B6 B9 B10 0.0 . . . . ? B2 B6 B9 B10 154.0(2) . . . . ? B3 B6 B9 B10 107.2(2) . . . . ? B7 B6 B9 B10 48.99(14) . . . . ? B10 B6 B9 B5 -107.4(2) . . . . ? B2 B6 B9 B5 46.5(2) . . . . ? B3 B6 B9 B5 -0.2(2) . . . . ? B7 B6 B9 B5 -58.5(2) . . . . ? B10 B6 B9 B2 -154.0(2) . . . . ? B2 B6 B9 B2 0.0 . . . . ? B3 B6 B9 B2 -46.8(2) . . . . ? B7 B6 B9 B2 -105.0(2) . . . . ? B10 B6 B9 B8 -48.80(15) . . . . ? B2 B6 B9 B8 105.2(2) . . . . ? B3 B6 B9 B8 58.4(2) . . . . ? B7 B6 B9 B8 0.2(2) . . . . ? C3 N1 B10 B7 -85.1(2) . . . . ? C7 N1 B10 B7 154.5(2) . . . . ? C5 N1 B10 B7 34.9(3) . . . . ? C3 N1 B10 B6 -172.5(2) . . . . ? C7 N1 B10 B6 67.1(3) . . . . ? C5 N1 B10 B6 -52.5(3) . . . . ? C3 N1 B10 B8 5.7(3) . . . . ? C7 N1 B10 B8 -114.7(2) . . . . ? C5 N1 B10 B8 125.7(2) . . . . ? C3 N1 B10 B9 98.8(2) . . . . ? C7 N1 B10 B9 -21.6(3) . . . . ? C5 N1 B10 B9 -141.3(2) . . . . ? B4 B7 B10 N1 150.2(2) . . . . ? B3 B7 B10 N1 -141.9(2) . . . . ? B8 B7 B10 N1 125.7(2) . . . . ? B6 B7 B10 N1 -118.9(2) . . . . ? B4 B7 B10 B6 -90.9(2) . . . . ? B3 B7 B10 B6 -23.0(2) . . . . ? B8 B7 B10 B6 -115.5(2) . . . . ? B6 B7 B10 B6 0.0 . . . . ? B4 B7 B10 B8 24.5(2) . . . . ? B3 B7 B10 B8 92.5(2) . . . . ? B8 B7 B10 B8 0.0 . . . . ? B6 B7 B10 B8 115.5(2) . . . . ? B4 B7 B10 B9 -32.8(2) . . . . ? B3 B7 B10 B9 35.2(2) . . . . ? B8 B7 B10 B9 -57.3(2) . . . . ? B6 B7 B10 B9 58.2(2) . . . . ? B2 B6 B10 N1 -148.2(2) . . . . ? B3 B6 B10 N1 144.0(2) . . . . ? B9 B6 B10 N1 -124.3(2) . . . . ? B7 B6 B10 N1 120.8(2) . . . . ? B2 B6 B10 B7 91.0(2) . . . . ? B3 B6 B10 B7 23.2(2) . . . . ? B9 B6 B10 B7 115.0(2) . . . . ? B7 B6 B10 B7 0.0 . . . . ? B2 B6 B10 B8 33.2(2) . . . . ? B3 B6 B10 B8 -34.6(2) . . . . ? B9 B6 B10 B8 57.1(2) . . . . ? B7 B6 B10 B8 -57.8(2) . . . . ? B2 B6 B10 B9 -23.9(2) . . . . ? B3 B6 B10 B9 -91.8(2) . . . . ? B9 B6 B10 B9 0.0 . . . . ? B7 B6 B10 B9 -115.0(2) . . . . ? B5 B8 B10 N1 148.7(2) . . . . ? B4 B8 B10 N1 -144.1(2) . . . . ? B9 B8 B10 N1 124.1(3) . . . . ? B7 B8 B10 N1 -120.2(2) . . . . ? B5 B8 B10 B7 -91.1(2) . . . . ? B4 B8 B10 B7 -23.9(2) . . . . ? B9 B8 B10 B7 -115.7(2) . . . . ? B7 B8 B10 B7 0.0 . . . . ? B5 B8 B10 B6 -32.8(2) . . . . ? B4 B8 B10 B6 34.4(2) . . . . ? B9 B8 B10 B6 -57.5(2) . . . . ? B7 B8 B10 B6 58.3(2) . . . . ? B5 B8 B10 B9 24.6(2) . . . . ? B4 B8 B10 B9 91.9(2) . . . . ? B9 B8 B10 B9 0.0 . . . . ? B7 B8 B10 B9 115.7(2) . . . . ? B5 B9 B10 N1 -150.3(2) . . . . ? B2 B9 B10 N1 142.1(2) . . . . ? B8 B9 B10 N1 -125.6(3) . . . . ? B6 B9 B10 N1 118.4(3) . . . . ? B5 B9 B10 B7 32.8(2) . . . . ? B2 B9 B10 B7 -34.8(2) . . . . ? B8 B9 B10 B7 57.5(2) . . . . ? B6 B9 B10 B7 -58.5(2) . . . . ? B5 B9 B10 B6 91.3(2) . . . . ? B2 B9 B10 B6 23.7(2) . . . . ? B8 B9 B10 B6 116.1(2) . . . . ? B6 B9 B10 B6 0.0 . . . . ? B5 B9 B10 B8 -24.8(2) . . . . ? B2 B9 B10 B8 -92.3(2) . . . . ? B8 B9 B10 B8 0.0 . . . . ? B6 B9 B10 B8 -116.1(2) . . . . ? B5 B1 N2 N3 -162.7(54) . . . . ? B4 B1 N2 N3 -72.1(56) . . . . ? B2 B1 N2 N3 105.3(55) . . . . ? B3 B1 N2 N3 15.9(56) . . . . ? _refine_diff_density_max 0.514 _refine_diff_density_min -0.209 _refine_diff_density_rms 0.043 data_99012 _database_code_depnum_ccdc_archive 'CCDC 875508' #TrackingRef '10586_web_deposit_cif_file_1_PiotrKaszynski_1333894198.99012.cif' _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common 99012 _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C20 H56 B20 N4 S2' _chemical_formula_weight 633.01 _chemical_melting_point ? _chemical_compound_source 'James E. Harvey' _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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.7989(2) _cell_length_b 21.0221(4) _cell_length_c 17.1320(4) _cell_angle_alpha 90.000(1) _cell_angle_beta 99.468(1) _cell_angle_gamma 90.000(1) _cell_volume 3836.25(14) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 7345 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.84 _exptl_crystal_size_mid 0.48 _exptl_crystal_size_min 0.36 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.096 _exptl_crystal_density_method ? _exptl_crystal_F_000 1344 _exptl_absorpt_coefficient_mu 0.161 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.746792 _exptl_absorpt_correction_T_max 1.000000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'SMART CCD System, Siemens' _diffrn_measurement_method \w-scans _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25968 _diffrn_reflns_av_R_equivalents 0.0662 _diffrn_reflns_av_sigmaI/netI 0.0659 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 25.01 _reflns_number_total 6707 _reflns_number_observed 4513 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'SMART, Siemens' _computing_cell_refinement 'SMART, Siemens' _computing_data_reduction 'SAINT, Siemens' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'SHELXTL, Siemens' _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+1.2133P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6707 _refine_ls_number_parameters 639 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1031 _refine_ls_R_factor_obs 0.0580 _refine_ls_wR_factor_all 0.1180 _refine_ls_wR_factor_obs 0.1040 _refine_ls_goodness_of_fit_all 1.059 _refine_ls_goodness_of_fit_obs 1.165 _refine_ls_restrained_S_all 1.059 _refine_ls_restrained_S_obs 1.165 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group S1 S 0.90106(6) 0.24399(3) 0.61912(4) 0.0370(2) Uani 1 d . . S2 S 0.37357(6) 0.01299(3) 0.61094(4) 0.0335(2) Uani 1 d . . N1 N 1.4731(2) 0.19890(10) 0.86156(13) 0.0351(5) Uani 1 d . . N2 N 1.5620(2) 0.19089(12) 0.90234(15) 0.0494(7) Uani 1 d . . N3 N 0.9575(2) 0.04954(10) 0.84231(12) 0.0307(5) Uani 1 d . . N4 N 1.0513(2) 0.05400(11) 0.87870(13) 0.0418(6) Uani 1 d . . B1 B 1.0534(3) 0.23183(14) 0.6872(2) 0.0316(7) Uani 1 d . . B2 B 1.1462(3) 0.16723(14) 0.6940(2) 0.0339(7) Uani 1 d . . B3 B 1.2296(3) 0.15836(15) 0.7936(2) 0.0341(7) Uani 1 d . . B4 B 1.0835(3) 0.20298(14) 0.7795(2) 0.0340(7) Uani 1 d . . B5 B 1.2219(3) 0.24134(14) 0.8343(2) 0.0304(7) Uani 1 d . . B6 B 1.1351(3) 0.28325(14) 0.7516(2) 0.0297(7) Uani 1 d . . B7 B 1.3014(3) 0.27272(14) 0.7532(2) 0.0317(7) Uani 1 d . . B8 B 1.1968(3) 0.24758(14) 0.6653(2) 0.0315(7) Uani 1 d . . B9 B 1.3103(3) 0.19024(14) 0.7123(2) 0.0328(7) Uani 1 d . . B10 B 1.3512(3) 0.20910(14) 0.8083(2) 0.0305(7) Uani 1 d . . B11 B 0.5310(3) 0.02242(14) 0.6743(2) 0.0295(7) Uani 1 d . . B12 B 0.6725(3) 0.00371(13) 0.6522(2) 0.0274(7) Uani 1 d . . B13 B 0.7901(3) 0.06032(14) 0.6967(2) 0.0298(7) Uani 1 d . . B14 B 0.6281(3) 0.08538(14) 0.6786(2) 0.0311(7) Uani 1 d . . B15 B 0.7141(3) 0.09511(14) 0.7780(2) 0.0312(7) Uani 1 d . . B16 B 0.5650(3) 0.05308(14) 0.7659(2) 0.0294(7) Uani 1 d . . B17 B 0.7012(3) 0.01344(13) 0.8212(2) 0.0282(7) Uani 1 d . . B18 B 0.6106(3) -0.02901(13) 0.7395(2) 0.0261(7) Uani 1 d . . B19 B 0.7771(3) -0.02170(14) 0.7404(2) 0.0274(7) Uani 1 d . . B20 B 0.8317(3) 0.04251(14) 0.7933(2) 0.0286(7) Uani 1 d . . C1 C 0.7845(3) 0.25553(15) 0.6824(2) 0.0393(7) Uani 1 d . . H1A H 0.7681(24) 0.2153(13) 0.7024(15) 0.047(8) Uiso 1 d . . H1B H 0.8206(25) 0.2851(13) 0.7252(16) 0.052(9) Uiso 1 d . . C2 C 0.6641(3) 0.28199(14) 0.6341(2) 0.0407(7) Uani 1 d . . H2A H 0.6330(24) 0.2562(13) 0.5952(16) 0.039(8) Uiso 1 d . . H2B H 0.5960(27) 0.2822(13) 0.6700(17) 0.061(9) Uiso 1 d . . C3 C 0.6800(2) 0.34749(12) 0.59839(15) 0.0270(6) Uani 1 d . . H3A H 0.7082(20) 0.3738(11) 0.6400(13) 0.023(6) Uiso 1 d . . C4 C 0.7803(3) 0.34750(14) 0.5451(2) 0.0332(6) Uani 1 d . . H4A H 0.7515(22) 0.3205(12) 0.4973(15) 0.038(7) Uiso 1 d . . H4B H 0.7887(23) 0.3899(13) 0.5228(15) 0.042(8) Uiso 1 d . . C5 C 0.9094(3) 0.32561(14) 0.5862(2) 0.0356(7) Uani 1 d . . H5A H 0.9392(22) 0.3525(12) 0.6323(15) 0.035(7) Uiso 1 d . . H5B H 0.9741(23) 0.3246(11) 0.5525(15) 0.040(7) Uiso 1 d . . C6 C 0.5564(3) 0.37410(13) 0.5534(2) 0.0315(6) Uani 1 d . . H6A H 0.5299(23) 0.3481(12) 0.5048(16) 0.041(7) Uiso 1 d . . H6B H 0.5770(21) 0.4166(12) 0.5354(13) 0.031(7) Uiso 1 d . . C7 C 0.4497(3) 0.38047(15) 0.6007(2) 0.0359(7) Uani 1 d . . H7A H 0.4772(24) 0.4048(12) 0.6481(16) 0.044(8) Uiso 1 d . . H7B H 0.4237(23) 0.3388(13) 0.6175(15) 0.043(8) Uiso 1 d . . C8 C 0.3326(3) 0.41260(15) 0.5553(2) 0.0373(7) Uani 1 d . . H8A H 0.3565(22) 0.4534(13) 0.5314(14) 0.040(7) Uiso 1 d . . H8B H 0.2988(26) 0.3875(13) 0.5093(17) 0.053(9) Uiso 1 d . . C9 C 0.2343(3) 0.4289(2) 0.6070(2) 0.0418(7) Uani 1 d . . H9A H 0.2083(23) 0.3899(13) 0.6309(15) 0.039(8) Uiso 1 d . . H9B H 0.2747(29) 0.4560(15) 0.6496(19) 0.071(11) Uiso 1 d . . C10 C 0.1205(3) 0.4629(2) 0.5633(2) 0.0537(9) Uani 1 d . . H10A H 0.0624(31) 0.4691(15) 0.5976(19) 0.074(11) Uiso 1 d . . H10B H 0.0788(32) 0.4355(16) 0.5137(21) 0.092(13) Uiso 1 d . . H10C H 0.1446(25) 0.5038(14) 0.5447(16) 0.050(9) Uiso 1 d . . C11 C 0.3795(3) -0.06505(14) 0.5661(2) 0.0365(7) Uani 1 d . . H11A H 0.4313(23) -0.0615(11) 0.5282(15) 0.036(7) Uiso 1 d . . H11B H 0.4186(22) -0.0936(11) 0.6082(15) 0.031(7) Uiso 1 d . . C12 C 0.2472(3) -0.0854(2) 0.5289(2) 0.0370(7) Uani 1 d . . H12A H 0.2542(23) -0.1261(13) 0.5029(15) 0.043(8) Uiso 1 d . . H12B H 0.2164(23) -0.0531(13) 0.4882(16) 0.044(8) Uiso 1 d . . C13 C 0.1550(2) -0.09251(12) 0.58740(14) 0.0267(6) Uani 1 d . . H13A H 0.1834(20) -0.1243(11) 0.6238(13) 0.024(6) Uiso 1 d . . C14 C 0.1432(3) -0.03131(13) 0.6343(2) 0.0351(7) Uani 1 d . . H14A H 0.1037(24) 0.0023(13) 0.5996(16) 0.049(8) Uiso 1 d . . H14B H 0.0859(23) -0.0372(11) 0.6733(15) 0.038(7) Uiso 1 d . . C15 C 0.2679(2) -0.00746(14) 0.6796(2) 0.0334(6) Uani 1 d . . H15A H 0.3138(23) -0.0410(12) 0.7166(15) 0.044(8) Uiso 1 d . . H15B H 0.2575(22) 0.0305(12) 0.7076(15) 0.040(8) Uiso 1 d . . C16 C 0.0275(3) -0.11488(14) 0.5420(2) 0.0339(7) Uani 1 d . . H16A H -0.0055(24) -0.0837(12) 0.5005(16) 0.044(8) Uiso 1 d . . H16B H 0.0409(23) -0.1539(12) 0.5135(15) 0.041(8) Uiso 1 d . . C17 C -0.0732(3) -0.13020(14) 0.5913(2) 0.0321(6) Uani 1 d . . H17A H -0.0977(21) -0.0919(11) 0.6161(13) 0.027(7) Uiso 1 d . . H17B H -0.0385(23) -0.1599(12) 0.6351(15) 0.043(8) Uiso 1 d . . C18 C -0.1917(3) -0.15881(15) 0.5432(2) 0.0354(7) Uani 1 d . . H18A H -0.2274(23) -0.1290(12) 0.5029(16) 0.043(8) Uiso 1 d . . H18B H -0.1658(23) -0.1958(13) 0.5148(15) 0.044(8) Uiso 1 d . . C19 C -0.2907(3) -0.1795(2) 0.5917(2) 0.0414(7) Uani 1 d . . H19A H -0.3152(25) -0.1434(14) 0.6219(17) 0.055(9) Uiso 1 d . . H19B H -0.2518(25) -0.2111(13) 0.6298(17) 0.053(9) Uiso 1 d . . C20 C -0.4058(3) -0.2084(2) 0.5410(3) 0.0595(10) Uani 1 d . . H20A H -0.4685(30) -0.2170(14) 0.5708(18) 0.064(10) Uiso 1 d . . H20B H -0.3856(31) -0.2469(17) 0.5154(21) 0.085(12) Uiso 1 d . . H20C H -0.4464(32) -0.1749(17) 0.4998(22) 0.091(13) Uiso 1 d . . H2 H 1.1205(20) 0.1253(11) 0.6585(13) 0.032(6) Uiso 1 d . . H3 H 1.2347(20) 0.1109(11) 0.8221(13) 0.028(6) Uiso 1 d . . H4 H 1.0078(23) 0.1870(12) 0.8104(15) 0.045(7) Uiso 1 d . . H5 H 1.2203(20) 0.2573(10) 0.8926(14) 0.033(7) Uiso 1 d . . H6 H 1.0989(19) 0.3309(10) 0.7597(12) 0.021(6) Uiso 1 d . . H7 H 1.3609(21) 0.3119(11) 0.7511(13) 0.033(7) Uiso 1 d . . H8 H 1.2099(21) 0.2672(11) 0.6059(14) 0.041(7) Uiso 1 d . . H9 H 1.3795(24) 0.1676(12) 0.6811(15) 0.051(8) Uiso 1 d . . H12 H 0.6841(20) -0.0171(10) 0.5952(13) 0.029(6) Uiso 1 d . . H13 H 0.8594(21) 0.0810(11) 0.6635(13) 0.035(7) Uiso 1 d . . H14 H 0.6022(20) 0.1275(11) 0.6411(13) 0.028(6) Uiso 1 d . . H15 H 0.7207(19) 0.1408(10) 0.8051(12) 0.024(6) Uiso 1 d . . H16 H 0.4902(22) 0.0702(11) 0.7948(14) 0.037(7) Uiso 1 d . . H17 H 0.7022(21) -0.0022(11) 0.8815(14) 0.034(6) Uiso 1 d . . H18 H 0.5694(20) -0.0763(11) 0.7507(13) 0.034(7) Uiso 1 d . . H19 H 0.8338(20) -0.0615(11) 0.7388(13) 0.029(6) Uiso 1 d . . _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 0.0380(4) 0.0277(4) 0.0422(4) -0.0105(3) -0.0030(3) 0.0060(3) S2 0.0337(4) 0.0278(4) 0.0364(4) 0.0090(3) -0.0012(3) -0.0047(3) N1 0.0383(15) 0.0325(13) 0.0351(13) -0.0029(10) 0.0081(12) 0.0029(11) N2 0.045(2) 0.052(2) 0.048(2) -0.0034(13) -0.0015(13) 0.0090(13) N3 0.0371(14) 0.0294(13) 0.0268(12) 0.0007(10) 0.0086(11) -0.0026(11) N4 0.0381(15) 0.048(2) 0.0381(14) 0.0013(11) 0.0013(12) -0.0048(12) B1 0.033(2) 0.025(2) 0.037(2) -0.0059(13) 0.0041(14) 0.0011(13) B2 0.037(2) 0.024(2) 0.041(2) -0.0075(14) 0.0068(15) 0.0016(14) B3 0.038(2) 0.026(2) 0.038(2) 0.0009(14) 0.0054(15) 0.0050(14) B4 0.032(2) 0.027(2) 0.045(2) 0.0026(14) 0.013(2) 0.0050(14) B5 0.039(2) 0.025(2) 0.027(2) 0.0034(13) 0.0067(14) 0.0041(14) B6 0.038(2) 0.020(2) 0.031(2) -0.0012(12) 0.0065(14) 0.0016(14) B7 0.038(2) 0.028(2) 0.030(2) -0.0014(13) 0.0059(14) -0.0009(15) B8 0.036(2) 0.027(2) 0.031(2) -0.0051(13) 0.0035(14) 0.0018(14) B9 0.035(2) 0.028(2) 0.036(2) -0.0024(14) 0.0068(15) 0.0038(14) B10 0.030(2) 0.027(2) 0.034(2) 0.0030(13) 0.0044(14) 0.0010(13) B11 0.031(2) 0.026(2) 0.031(2) 0.0059(13) 0.0031(13) -0.0002(13) B12 0.035(2) 0.025(2) 0.0215(15) 0.0029(12) 0.0034(13) -0.0024(13) B13 0.035(2) 0.027(2) 0.027(2) 0.0021(13) 0.0080(14) -0.0039(14) B14 0.036(2) 0.024(2) 0.032(2) 0.0041(13) 0.0052(14) 0.0000(14) B15 0.038(2) 0.024(2) 0.033(2) -0.0016(13) 0.0118(14) -0.0030(14) B16 0.031(2) 0.022(2) 0.037(2) 0.0034(13) 0.0088(14) 0.0004(13) B17 0.037(2) 0.023(2) 0.025(2) 0.0011(13) 0.0062(13) -0.0004(13) B18 0.032(2) 0.022(2) 0.025(2) 0.0013(12) 0.0065(13) -0.0019(13) B19 0.033(2) 0.025(2) 0.025(2) 0.0022(12) 0.0070(13) 0.0038(14) B20 0.028(2) 0.032(2) 0.026(2) -0.0003(13) 0.0029(13) -0.0018(13) C1 0.029(2) 0.032(2) 0.057(2) 0.017(2) 0.0064(14) -0.0021(14) C2 0.029(2) 0.031(2) 0.059(2) 0.012(2) 0.000(2) -0.0041(13) C3 0.031(2) 0.0226(14) 0.0265(14) -0.0027(11) 0.0033(12) -0.0025(11) C4 0.037(2) 0.037(2) 0.0265(15) 0.0024(13) 0.0067(13) 0.0031(13) C5 0.036(2) 0.043(2) 0.030(2) 0.0010(13) 0.0112(14) 0.0027(14) C6 0.035(2) 0.027(2) 0.031(2) 0.0042(12) 0.0016(13) -0.0003(13) C7 0.036(2) 0.037(2) 0.035(2) 0.0052(14) 0.0053(13) 0.0014(13) C8 0.038(2) 0.035(2) 0.038(2) 0.0031(14) 0.0027(14) 0.0055(14) C9 0.036(2) 0.041(2) 0.049(2) 0.011(2) 0.0082(15) 0.0036(14) C10 0.044(2) 0.051(2) 0.068(3) 0.016(2) 0.016(2) 0.014(2) C11 0.040(2) 0.042(2) 0.029(2) -0.0033(13) 0.0120(14) -0.0050(14) C12 0.037(2) 0.047(2) 0.027(2) -0.0051(14) 0.0066(13) -0.0113(15) C13 0.032(2) 0.0264(15) 0.0220(13) 0.0039(11) 0.0057(11) 0.0003(12) C14 0.031(2) 0.031(2) 0.043(2) -0.0049(13) 0.0045(14) 0.0025(13) C15 0.031(2) 0.030(2) 0.040(2) -0.0103(14) 0.0082(13) -0.0013(13) C16 0.037(2) 0.038(2) 0.0263(15) -0.0025(13) 0.0035(13) -0.0053(13) C17 0.033(2) 0.033(2) 0.0298(15) -0.0030(13) 0.0047(13) -0.0015(13) C18 0.037(2) 0.036(2) 0.032(2) -0.0017(14) 0.0005(13) -0.0036(13) C19 0.039(2) 0.040(2) 0.045(2) -0.003(2) 0.0086(15) -0.0072(15) C20 0.042(2) 0.062(3) 0.076(3) -0.020(2) 0.017(2) -0.020(2) _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. ; _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 1.808(3) . ? S1 C5 1.813(3) . ? S1 B1 1.871(3) . ? S2 C11 1.817(3) . ? S2 C15 1.821(3) . ? S2 B11 1.870(3) . ? N1 N2 1.104(3) . ? N1 B10 1.489(4) . ? N3 N4 1.103(3) . ? N3 B20 1.482(4) . ? B1 B4 1.675(4) . ? B1 B2 1.680(4) . ? B1 B8 1.685(4) . ? B1 B6 1.686(4) . ? B2 B3 1.803(4) . ? B2 B9 1.814(4) . ? B2 B8 1.866(4) . ? B2 B4 1.869(4) . ? B2 H2 1.08(2) . ? B3 B10 1.678(4) . ? B3 B4 1.817(4) . ? B3 B9 1.883(4) . ? B3 B5 1.886(4) . ? B3 H3 1.11(2) . ? B4 B5 1.818(4) . ? B4 B6 1.864(4) . ? B4 H4 1.10(2) . ? B5 B10 1.677(4) . ? B5 B6 1.796(4) . ? B5 B7 1.869(4) . ? B5 H5 1.06(2) . ? B6 B7 1.805(4) . ? B6 B8 1.875(4) . ? B6 H6 1.09(2) . ? B7 B10 1.673(4) . ? B7 B8 1.807(4) . ? B7 B9 1.878(4) . ? B7 H7 1.05(2) . ? B8 B9 1.811(4) . ? B8 H8 1.13(2) . ? B9 B10 1.678(4) . ? B9 H9 1.10(3) . ? B11 B12 1.681(4) . ? B11 B16 1.681(4) . ? B11 B14 1.683(4) . ? B11 B18 1.686(4) . ? B12 B19 1.811(4) . ? B12 B13 1.815(4) . ? B12 B14 1.858(4) . ? B12 B18 1.867(4) . ? B12 H12 1.10(2) . ? B13 B20 1.683(4) . ? B13 B14 1.804(4) . ? B13 B15 1.878(4) . ? B13 B19 1.894(4) . ? B13 H13 1.10(2) . ? B14 B15 1.812(4) . ? B14 B16 1.871(4) . ? B14 H14 1.10(2) . ? B15 B20 1.672(4) . ? B15 B16 1.818(4) . ? B15 B17 1.884(4) . ? B15 H15 1.06(2) . ? B16 B17 1.816(4) . ? B16 B18 1.870(4) . ? B16 H16 1.08(2) . ? B17 B20 1.677(4) . ? B17 B18 1.806(4) . ? B17 B19 1.873(4) . ? B17 H17 1.08(2) . ? B18 B19 1.801(4) . ? B18 H18 1.12(2) . ? B19 B20 1.678(4) . ? B19 H19 1.04(2) . ? C1 C2 1.527(4) . ? C1 H1A 0.94(3) . ? C1 H1B 0.99(3) . ? C2 C3 1.527(4) . ? C2 H2A 0.88(3) . ? C2 H2B 1.03(3) . ? C3 C4 1.527(4) . ? C3 C6 1.533(3) . ? C3 H3A 0.91(2) . ? C4 C5 1.525(4) . ? C4 H4A 1.00(3) . ? C4 H4B 0.98(3) . ? C5 H5A 0.98(3) . ? C5 H5B 0.98(3) . ? C6 C7 1.520(4) . ? C6 H6A 1.00(3) . ? C6 H6B 0.98(2) . ? C7 C8 1.529(4) . ? C7 H7A 0.96(3) . ? C7 H7B 0.98(3) . ? C8 C9 1.529(4) . ? C8 H8A 1.00(3) . ? C8 H8B 0.97(3) . ? C9 C10 1.510(4) . ? C9 H9A 0.98(3) . ? C9 H9B 0.97(3) . ? C10 H10A 0.94(3) . ? C10 H10B 1.06(4) . ? C10 H10C 0.97(3) . ? C11 C12 1.527(4) . ? C11 H11A 0.93(2) . ? C11 H11B 0.98(2) . ? C12 C13 1.532(4) . ? C12 H12A 0.97(3) . ? C12 H12B 0.99(3) . ? C13 C14 1.533(3) . ? C13 C16 1.539(4) . ? C13 H13A 0.93(2) . ? C14 C15 1.524(4) . ? C14 H14A 0.98(3) . ? C14 H14B 0.99(2) . ? C15 H15A 1.02(3) . ? C15 H15B 0.95(3) . ? C16 C17 1.516(4) . ? C16 H16A 0.99(3) . ? C16 H16B 0.98(3) . ? C17 C18 1.528(4) . ? C17 H17A 0.97(2) . ? C17 H17B 1.00(3) . ? C18 C19 1.521(4) . ? C18 H18A 0.96(3) . ? C18 H18B 0.98(3) . ? C19 C20 1.521(4) . ? C19 H19A 0.98(3) . ? C19 H19B 0.98(3) . ? C20 H20A 0.93(3) . ? C20 H20B 0.96(4) . ? C20 H20C 1.04(4) . ? _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 C5 97.75(14) . . ? C1 S1 B1 105.77(14) . . ? C5 S1 B1 103.89(13) . . ? C11 S2 C15 97.45(13) . . ? C11 S2 B11 104.42(13) . . ? C15 S2 B11 104.87(13) . . ? N2 N1 B10 178.4(3) . . ? N4 N3 B20 179.2(3) . . ? B4 B1 B2 67.7(2) . . ? B4 B1 B8 103.8(2) . . ? B2 B1 B8 67.3(2) . . ? B4 B1 B6 67.4(2) . . ? B2 B1 B6 103.3(2) . . ? B8 B1 B6 67.6(2) . . ? B4 B1 S1 130.7(2) . . ? B2 B1 S1 127.4(2) . . ? B8 B1 S1 125.5(2) . . ? B6 B1 S1 129.2(2) . . ? B1 B2 B3 110.4(2) . . ? B1 B2 B9 110.6(2) . . ? B3 B2 B9 62.7(2) . . ? B1 B2 B8 56.5(2) . . ? B3 B2 B8 102.8(2) . . ? B9 B2 B8 58.9(2) . . ? B1 B2 B4 56.0(2) . . ? B3 B2 B4 59.3(2) . . ? B9 B2 B4 103.1(2) . . ? B8 B2 B4 90.1(2) . . ? B1 B2 H2 121.6(12) . . ? B3 B2 H2 119.4(12) . . ? B9 B2 H2 117.9(12) . . ? B8 B2 H2 130.4(12) . . ? B4 B2 H2 132.6(12) . . ? B10 B3 B2 109.4(2) . . ? B10 B3 B4 109.4(2) . . ? B2 B3 B4 62.2(2) . . ? B10 B3 B9 55.9(2) . . ? B2 B3 B9 58.9(2) . . ? B4 B3 B9 102.4(2) . . ? B10 B3 B5 55.8(2) . . ? B2 B3 B5 102.0(2) . . ? B4 B3 B5 58.8(2) . . ? B9 B3 B5 89.9(2) . . ? B10 B3 H3 121.7(12) . . ? B2 B3 H3 119.4(12) . . ? B4 B3 H3 120.2(12) . . ? B9 B3 H3 130.6(12) . . ? B5 B3 H3 132.2(12) . . ? B1 B4 B3 110.0(2) . . ? B1 B4 B5 110.0(2) . . ? B3 B4 B5 62.5(2) . . ? B1 B4 B6 56.6(2) . . ? B3 B4 B6 102.2(2) . . ? B5 B4 B6 58.4(2) . . ? B1 B4 B2 56.3(2) . . ? B3 B4 B2 58.5(2) . . ? B5 B4 B2 102.1(2) . . ? B6 B4 B2 90.1(2) . . ? B1 B4 H4 121.4(13) . . ? B3 B4 H4 118.5(13) . . ? B5 B4 H4 120.1(13) . . ? B6 B4 H4 132.8(13) . . ? B2 B4 H4 130.4(13) . . ? B10 B5 B6 109.7(2) . . ? B10 B5 B4 109.5(2) . . ? B6 B5 B4 62.1(2) . . ? B10 B5 B7 56.0(2) . . ? B6 B5 B7 59.0(2) . . ? B4 B5 B7 102.2(2) . . ? B10 B5 B3 55.8(2) . . ? B6 B5 B3 102.2(2) . . ? B4 B5 B3 58.7(2) . . ? B7 B5 B3 89.9(2) . . ? B10 B5 H5 121.6(12) . . ? B6 B5 H5 120.2(12) . . ? B4 B5 H5 119.3(13) . . ? B7 B5 H5 132.2(12) . . ? B3 B5 H5 130.7(12) . . ? B1 B6 B5 110.5(2) . . ? B1 B6 B7 110.1(2) . . ? B5 B6 B7 62.5(2) . . ? B1 B6 B4 56.0(2) . . ? B5 B6 B4 59.5(2) . . ? B7 B6 B4 102.9(2) . . ? B1 B6 B8 56.2(2) . . ? B5 B6 B8 102.6(2) . . ? B7 B6 B8 58.8(2) . . ? B4 B6 B8 90.0(2) . . ? B1 B6 H6 120.7(11) . . ? B5 B6 H6 120.1(11) . . ? B7 B6 H6 119.1(11) . . ? B4 B6 H6 132.0(11) . . ? B8 B6 H6 130.3(11) . . ? B10 B7 B6 109.5(2) . . ? B10 B7 B8 109.6(2) . . ? B6 B7 B8 62.5(2) . . ? B10 B7 B5 56.2(2) . . ? B6 B7 B5 58.5(2) . . ? B8 B7 B5 102.5(2) . . ? B10 B7 B9 56.0(2) . . ? B6 B7 B9 102.6(2) . . ? B8 B7 B9 58.8(2) . . ? B5 B7 B9 90.5(2) . . ? B10 B7 H7 120.4(13) . . ? B6 B7 H7 121.1(13) . . ? B8 B7 H7 120.2(13) . . ? B5 B7 H7 131.4(13) . . ? B9 B7 H7 130.0(13) . . ? B1 B8 B7 110.1(2) . . ? B1 B8 B9 110.5(2) . . ? B7 B8 B9 62.6(2) . . ? B1 B8 B2 56.2(2) . . ? B7 B8 B2 102.4(2) . . ? B9 B8 B2 59.1(2) . . ? B1 B8 B6 56.2(2) . . ? B7 B8 B6 58.7(2) . . ? B9 B8 B6 102.6(2) . . ? B2 B8 B6 89.8(2) . . ? B1 B8 H8 121.9(12) . . ? B7 B8 H8 119.4(12) . . ? B9 B8 H8 117.9(12) . . ? B2 B8 H8 130.9(12) . . ? B6 B8 H8 132.8(12) . . ? B10 B9 B8 109.2(2) . . ? B10 B9 B2 108.9(2) . . ? B8 B9 B2 62.0(2) . . ? B10 B9 B7 55.8(2) . . ? B8 B9 B7 58.6(2) . . ? B2 B9 B7 101.7(2) . . ? B10 B9 B3 55.9(2) . . ? B8 B9 B3 101.8(2) . . ? B2 B9 B3 58.3(2) . . ? B7 B9 B3 89.7(2) . . ? B10 B9 H9 119.3(14) . . ? B8 B9 H9 122.5(14) . . ? B2 B9 H9 121.7(14) . . ? B7 B9 H9 131.5(14) . . ? B3 B9 H9 129.9(14) . . ? N1 B10 B7 129.1(2) . . ? N1 B10 B5 125.9(2) . . ? B7 B10 B5 67.8(2) . . ? N1 B10 B9 129.1(2) . . ? B7 B10 B9 68.2(2) . . ? B5 B10 B9 105.0(2) . . ? N1 B10 B3 126.2(2) . . ? B7 B10 B3 104.7(2) . . ? B5 B10 B3 68.4(2) . . ? B9 B10 B3 68.3(2) . . ? B12 B11 B16 103.4(2) . . ? B12 B11 B14 67.1(2) . . ? B16 B11 B14 67.6(2) . . ? B12 B11 B18 67.4(2) . . ? B16 B11 B18 67.5(2) . . ? B14 B11 B18 103.2(2) . . ? B12 B11 S2 128.2(2) . . ? B16 B11 S2 128.4(2) . . ? B14 B11 S2 127.6(2) . . ? B18 B11 S2 129.2(2) . . ? B11 B12 B19 110.3(2) . . ? B11 B12 B13 110.6(2) . . ? B19 B12 B13 63.0(2) . . ? B11 B12 B14 56.5(2) . . ? B19 B12 B14 102.7(2) . . ? B13 B12 B14 58.8(2) . . ? B11 B12 B18 56.5(2) . . ? B19 B12 B18 58.6(2) . . ? B13 B12 B18 102.9(2) . . ? B14 B12 B18 90.3(2) . . ? B11 B12 H12 122.4(11) . . ? B19 B12 H12 118.6(12) . . ? B13 B12 H12 117.5(12) . . ? B14 B12 H12 131.1(12) . . ? B18 B12 H12 132.4(12) . . ? B20 B13 B14 109.2(2) . . ? B20 B13 B12 108.8(2) . . ? B14 B13 B12 61.8(2) . . ? B20 B13 B15 55.7(2) . . ? B14 B13 B15 58.9(2) . . ? B12 B13 B15 101.9(2) . . ? B20 B13 B19 55.6(2) . . ? B14 B13 B19 101.6(2) . . ? B12 B13 B19 58.42(15) . . ? B15 B13 B19 89.5(2) . . ? B20 B13 H13 120.1(12) . . ? B14 B13 H13 121.2(12) . . ? B12 B13 H13 121.9(12) . . ? B15 B13 H13 130.4(12) . . ? B19 B13 H13 131.6(12) . . ? B11 B14 B13 111.0(2) . . ? B11 B14 B15 110.4(2) . . ? B13 B14 B15 62.5(2) . . ? B11 B14 B12 56.4(2) . . ? B13 B14 B12 59.4(2) . . ? B15 B14 B12 102.7(2) . . ? B11 B14 B16 56.2(2) . . ? B13 B14 B16 103.1(2) . . ? B15 B14 B16 59.1(2) . . ? B12 B14 B16 90.1(2) . . ? B11 B14 H14 120.6(12) . . ? B13 B14 H14 118.7(12) . . ? B15 B14 H14 119.9(12) . . ? B12 B14 H14 130.7(12) . . ? B16 B14 H14 131.8(12) . . ? B20 B15 B14 109.3(2) . . ? B20 B15 B16 109.4(2) . . ? B14 B15 B16 62.0(2) . . ? B20 B15 B13 56.2(2) . . ? B14 B15 B13 58.5(2) . . ? B16 B15 B13 102.3(2) . . ? B20 B15 B17 55.9(2) . . ? B14 B15 B17 102.0(2) . . ? B16 B15 B17 58.7(2) . . ? B13 B15 B17 90.3(2) . . ? B20 B15 H15 122.3(12) . . ? B14 B15 H15 119.9(12) . . ? B16 B15 H15 118.9(12) . . ? B13 B15 H15 132.0(12) . . ? B17 B15 H15 131.0(12) . . ? B11 B16 B17 110.2(2) . . ? B11 B16 B15 110.3(2) . . ? B17 B16 B15 62.4(2) . . ? B11 B16 B18 56.4(2) . . ? B17 B16 B18 58.7(2) . . ? B15 B16 B18 102.3(2) . . ? B11 B16 B14 56.3(2) . . ? B17 B16 B14 102.3(2) . . ? B15 B16 B14 58.8(2) . . ? B18 B16 B14 89.8(2) . . ? B11 B16 H16 119.5(13) . . ? B17 B16 H16 121.2(13) . . ? B15 B16 H16 120.1(13) . . ? B18 B16 H16 131.9(13) . . ? B14 B16 H16 130.2(13) . . ? B20 B17 B18 109.4(2) . . ? B20 B17 B16 109.3(2) . . ? B18 B17 B16 62.2(2) . . ? B20 B17 B19 56.1(2) . . ? B18 B17 B19 58.6(2) . . ? B16 B17 B19 102.1(2) . . ? B20 B17 B15 55.7(2) . . ? B18 B17 B15 102.2(2) . . ? B16 B17 B15 58.8(2) . . ? B19 B17 B15 90.0(2) . . ? B20 B17 H17 120.4(12) . . ? B18 B17 H17 120.6(12) . . ? B16 B17 H17 121.2(12) . . ? B19 B17 H17 130.5(12) . . ? B15 B17 H17 131.5(12) . . ? B11 B18 B19 110.5(2) . . ? B11 B18 B17 110.5(2) . . ? B19 B18 B17 62.6(2) . . ? B11 B18 B12 56.2(2) . . ? B19 B18 B12 59.13(15) . . ? B17 B18 B12 102.7(2) . . ? B11 B18 B16 56.1(2) . . ? B19 B18 B16 102.8(2) . . ? B17 B18 B16 59.2(2) . . ? B12 B18 B16 89.8(2) . . ? B11 B18 H18 120.6(12) . . ? B19 B18 H18 120.0(12) . . ? B17 B18 H18 119.1(12) . . ? B12 B18 H18 132.0(12) . . ? B16 B18 H18 130.6(12) . . ? B20 B19 B18 109.6(2) . . ? B20 B19 B12 109.2(2) . . ? B18 B19 B12 62.2(2) . . ? B20 B19 B17 56.0(2) . . ? B18 B19 B17 58.8(2) . . ? B12 B19 B17 102.2(2) . . ? B20 B19 B13 55.8(2) . . ? B18 B19 B13 102.3(2) . . ? B12 B19 B13 58.60(15) . . ? B17 B19 B13 90.2(2) . . ? B20 B19 H19 120.3(12) . . ? B18 B19 H19 121.5(12) . . ? B12 B19 H19 120.3(12) . . ? B17 B19 H19 131.9(12) . . ? B13 B19 H19 129.8(12) . . ? N3 B20 B15 128.6(2) . . ? N3 B20 B17 127.5(2) . . ? B15 B20 B17 68.5(2) . . ? N3 B20 B19 126.5(2) . . ? B15 B20 B19 104.9(2) . . ? B17 B20 B19 67.9(2) . . ? N3 B20 B13 127.3(2) . . ? B15 B20 B13 68.1(2) . . ? B17 B20 B13 105.1(2) . . ? B19 B20 B13 68.6(2) . . ? C2 C1 S1 109.7(2) . . ? C2 C1 H1A 109.3(16) . . ? S1 C1 H1A 106.8(16) . . ? C2 C1 H1B 111.6(16) . . ? S1 C1 H1B 107.4(16) . . ? H1A C1 H1B 111.8(23) . . ? C1 C2 C3 113.8(2) . . ? C1 C2 H2A 111.7(18) . . ? C3 C2 H2A 107.9(18) . . ? C1 C2 H2B 107.7(16) . . ? C3 C2 H2B 111.8(16) . . ? H2A C2 H2B 103.4(23) . . ? C4 C3 C2 112.1(2) . . ? C4 C3 C6 110.1(2) . . ? C2 C3 C6 112.6(2) . . ? C4 C3 H3A 106.7(14) . . ? C2 C3 H3A 106.1(14) . . ? C6 C3 H3A 108.8(14) . . ? C5 C4 C3 114.1(2) . . ? C5 C4 H4A 110.1(14) . . ? C3 C4 H4A 109.4(14) . . ? C5 C4 H4B 108.6(15) . . ? C3 C4 H4B 110.7(15) . . ? H4A C4 H4B 103.4(20) . . ? C4 C5 S1 109.9(2) . . ? C4 C5 H5A 110.6(14) . . ? S1 C5 H5A 108.7(14) . . ? C4 C5 H5B 115.0(15) . . ? S1 C5 H5B 103.9(15) . . ? H5A C5 H5B 108.4(20) . . ? C7 C6 C3 115.9(2) . . ? C7 C6 H6A 110.8(14) . . ? C3 C6 H6A 109.1(14) . . ? C7 C6 H6B 108.6(13) . . ? C3 C6 H6B 105.4(14) . . ? H6A C6 H6B 106.5(19) . . ? C6 C7 C8 113.8(2) . . ? C6 C7 H7A 109.9(15) . . ? C8 C7 H7A 107.9(15) . . ? C6 C7 H7B 110.9(15) . . ? C8 C7 H7B 107.0(15) . . ? H7A C7 H7B 107.0(21) . . ? C9 C8 C7 113.5(2) . . ? C9 C8 H8A 107.2(14) . . ? C7 C8 H8A 109.8(14) . . ? C9 C8 H8B 112.9(17) . . ? C7 C8 H8B 110.0(17) . . ? H8A C8 H8B 102.8(21) . . ? C10 C9 C8 113.9(3) . . ? C10 C9 H9A 109.8(15) . . ? C8 C9 H9A 109.2(15) . . ? C10 C9 H9B 108.8(18) . . ? C8 C9 H9B 107.3(18) . . ? H9A C9 H9B 107.6(23) . . ? C9 C10 H10A 109.3(20) . . ? C9 C10 H10B 110.0(19) . . ? H10A C10 H10B 109.8(27) . . ? C9 C10 H10C 110.1(17) . . ? H10A C10 H10C 109.1(25) . . ? H10B C10 H10C 108.6(25) . . ? C12 C11 S2 109.5(2) . . ? C12 C11 H11A 111.2(15) . . ? S2 C11 H11A 106.8(15) . . ? C12 C11 H11B 113.4(14) . . ? S2 C11 H11B 106.4(14) . . ? H11A C11 H11B 109.2(21) . . ? C11 C12 C13 114.7(2) . . ? C11 C12 H12A 107.4(15) . . ? C13 C12 H12A 108.7(15) . . ? C11 C12 H12B 106.6(15) . . ? C13 C12 H12B 110.5(15) . . ? H12A C12 H12B 108.8(21) . . ? C12 C13 C14 112.3(2) . . ? C12 C13 C16 108.9(2) . . ? C14 C13 C16 112.1(2) . . ? C12 C13 H13A 109.3(14) . . ? C14 C13 H13A 107.3(14) . . ? C16 C13 H13A 106.8(14) . . ? C15 C14 C13 113.6(2) . . ? C15 C14 H14A 109.5(16) . . ? C13 C14 H14A 110.8(16) . . ? C15 C14 H14B 107.1(14) . . ? C13 C14 H14B 111.4(14) . . ? H14A C14 H14B 104.0(20) . . ? C14 C15 S2 110.1(2) . . ? C14 C15 H15A 112.8(14) . . ? S2 C15 H15A 105.8(14) . . ? C14 C15 H15B 111.5(15) . . ? S2 C15 H15B 105.5(15) . . ? H15A C15 H15B 110.7(21) . . ? C17 C16 C13 116.6(2) . . ? C17 C16 H16A 109.5(15) . . ? C13 C16 H16A 110.3(15) . . ? C17 C16 H16B 106.2(15) . . ? C13 C16 H16B 108.3(15) . . ? H16A C16 H16B 105.2(21) . . ? C16 C17 C18 113.4(2) . . ? C16 C17 H17A 109.9(14) . . ? C18 C17 H17A 107.4(14) . . ? C16 C17 H17B 109.6(14) . . ? C18 C17 H17B 109.6(15) . . ? H17A C17 H17B 106.7(20) . . ? C19 C18 C17 114.8(2) . . ? C19 C18 H18A 110.1(15) . . ? C17 C18 H18A 109.4(15) . . ? C19 C18 H18B 109.1(15) . . ? C17 C18 H18B 107.3(15) . . ? H18A C18 H18B 105.8(21) . . ? C20 C19 C18 112.6(3) . . ? C20 C19 H19A 110.1(16) . . ? C18 C19 H19A 110.0(17) . . ? C20 C19 H19B 109.4(17) . . ? C18 C19 H19B 107.3(16) . . ? H19A C19 H19B 107.3(23) . . ? C19 C20 H20A 111.4(19) . . ? C19 C20 H20B 111.7(21) . . ? H20A C20 H20B 109.0(28) . . ? C19 C20 H20C 109.3(20) . . ? H20A C20 H20C 104.0(27) . . ? H20B C20 H20C 111.2(29) . . ? _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 C1 S1 B1 B4 27.2(3) . . . . ? C5 S1 B1 B4 129.5(3) . . . . ? C1 S1 B1 B2 118.7(3) . . . . ? C5 S1 B1 B2 -138.9(3) . . . . ? C1 S1 B1 B8 -154.2(2) . . . . ? C5 S1 B1 B8 -51.8(2) . . . . ? C1 S1 B1 B6 -65.5(3) . . . . ? C5 S1 B1 B6 36.8(3) . . . . ? B4 B1 B2 B3 -24.7(2) . . . . ? B8 B1 B2 B3 92.1(2) . . . . ? B6 B1 B2 B3 33.6(3) . . . . ? S1 B1 B2 B3 -149.8(2) . . . . ? B4 B1 B2 B9 -92.3(2) . . . . ? B8 B1 B2 B9 24.5(2) . . . . ? B6 B1 B2 B9 -33.9(3) . . . . ? S1 B1 B2 B9 142.7(2) . . . . ? B4 B1 B2 B8 -116.8(2) . . . . ? B8 B1 B2 B8 0.0 . . . . ? B6 B1 B2 B8 -58.4(2) . . . . ? S1 B1 B2 B8 118.2(3) . . . . ? B4 B1 B2 B4 0.000(2) . . . . ? B8 B1 B2 B4 116.8(2) . . . . ? B6 B1 B2 B4 58.3(2) . . . . ? S1 B1 B2 B4 -125.0(3) . . . . ? B1 B2 B3 B10 -78.5(3) . . . . ? B9 B2 B3 B10 24.8(2) . . . . ? B8 B2 B3 B10 -19.8(3) . . . . ? B4 B2 B3 B10 -102.3(2) . . . . ? B1 B2 B3 B4 23.8(2) . . . . ? B9 B2 B3 B4 127.1(2) . . . . ? B8 B2 B3 B4 82.4(2) . . . . ? B4 B2 B3 B4 0.000(2) . . . . ? B1 B2 B3 B9 -103.3(2) . . . . ? B9 B2 B3 B9 0.0 . . . . ? B8 B2 B3 B9 -44.6(2) . . . . ? B4 B2 B3 B9 -127.1(2) . . . . ? B1 B2 B3 B5 -20.8(3) . . . . ? B9 B2 B3 B5 82.5(2) . . . . ? B8 B2 B3 B5 37.8(2) . . . . ? B4 B2 B3 B5 -44.6(2) . . . . ? B2 B1 B4 B3 24.4(2) . . . . ? B8 B1 B4 B3 -33.6(3) . . . . ? B6 B1 B4 B3 -91.7(2) . . . . ? S1 B1 B4 B3 145.3(2) . . . . ? B2 B1 B4 B5 91.5(2) . . . . ? B8 B1 B4 B5 33.4(3) . . . . ? B6 B1 B4 B5 -24.7(2) . . . . ? S1 B1 B4 B5 -147.7(2) . . . . ? B2 B1 B4 B6 116.2(2) . . . . ? B8 B1 B4 B6 58.1(2) . . . . ? B6 B1 B4 B6 0.000(1) . . . . ? S1 B1 B4 B6 -123.0(3) . . . . ? B2 B1 B4 B2 0.000(2) . . . . ? B8 B1 B4 B2 -58.0(2) . . . . ? B6 B1 B4 B2 -116.2(2) . . . . ? S1 B1 B4 B2 120.8(3) . . . . ? B10 B3 B4 B1 78.5(3) . . . . ? B2 B3 B4 B1 -23.8(2) . . . . ? B9 B3 B4 B1 20.6(3) . . . . ? B5 B3 B4 B1 102.8(2) . . . . ? B10 B3 B4 B5 -24.3(2) . . . . ? B2 B3 B4 B5 -126.6(2) . . . . ? B9 B3 B4 B5 -82.2(2) . . . . ? B5 B3 B4 B5 0.0 . . . . ? B10 B3 B4 B6 19.8(3) . . . . ? B2 B3 B4 B6 -82.5(2) . . . . ? B9 B3 B4 B6 -38.0(2) . . . . ? B5 B3 B4 B6 44.1(2) . . . . ? B10 B3 B4 B2 102.3(2) . . . . ? B2 B3 B4 B2 0.000(2) . . . . ? B9 B3 B4 B2 44.4(2) . . . . ? B5 B3 B4 B2 126.6(2) . . . . ? B1 B2 B4 B1 0.000(2) . . . . ? B3 B2 B4 B1 152.9(2) . . . . ? B9 B2 B4 B1 106.1(2) . . . . ? B8 B2 B4 B1 48.1(2) . . . . ? B1 B2 B4 B3 -152.9(2) . . . . ? B3 B2 B4 B3 0.000(2) . . . . ? B9 B2 B4 B3 -46.8(2) . . . . ? B8 B2 B4 B3 -104.8(2) . . . . ? B1 B2 B4 B5 -106.1(2) . . . . ? B3 B2 B4 B5 46.7(2) . . . . ? B9 B2 B4 B5 0.0(2) . . . . ? B8 B2 B4 B5 -58.1(2) . . . . ? B1 B2 B4 B6 -48.5(2) . . . . ? B3 B2 B4 B6 104.3(2) . . . . ? B9 B2 B4 B6 57.6(2) . . . . ? B8 B2 B4 B6 -0.5(2) . . . . ? B1 B4 B5 B10 -78.4(3) . . . . ? B3 B4 B5 B10 24.3(2) . . . . ? B6 B4 B5 B10 -102.6(2) . . . . ? B2 B4 B5 B10 -20.1(3) . . . . ? B1 B4 B5 B6 24.2(2) . . . . ? B3 B4 B5 B6 126.9(2) . . . . ? B6 B4 B5 B6 0.0 . . . . ? B2 B4 B5 B6 82.5(2) . . . . ? B1 B4 B5 B7 -20.4(3) . . . . ? B3 B4 B5 B7 82.3(2) . . . . ? B6 B4 B5 B7 -44.6(2) . . . . ? B2 B4 B5 B7 37.8(2) . . . . ? B1 B4 B5 B3 -102.7(2) . . . . ? B3 B4 B5 B3 0.0 . . . . ? B6 B4 B5 B3 -126.9(2) . . . . ? B2 B4 B5 B3 -44.5(2) . . . . ? B10 B3 B5 B10 0.0 . . . . ? B2 B3 B5 B10 -105.5(2) . . . . ? B4 B3 B5 B10 -152.0(2) . . . . ? B9 B3 B5 B10 -47.4(2) . . . . ? B10 B3 B5 B6 105.7(2) . . . . ? B2 B3 B5 B6 0.3(2) . . . . ? B4 B3 B5 B6 -46.3(2) . . . . ? B9 B3 B5 B6 58.4(2) . . . . ? B10 B3 B5 B4 152.0(2) . . . . ? B2 B3 B5 B4 46.5(2) . . . . ? B4 B3 B5 B4 0.0 . . . . ? B9 B3 B5 B4 104.6(2) . . . . ? B10 B3 B5 B7 47.6(2) . . . . ? B2 B3 B5 B7 -57.9(2) . . . . ? B4 B3 B5 B7 -104.4(2) . . . . ? B9 B3 B5 B7 0.2(2) . . . . ? B4 B1 B6 B5 25.1(2) . . . . ? B2 B1 B6 B5 -33.5(3) . . . . ? B8 B1 B6 B5 -91.7(2) . . . . ? S1 B1 B6 B5 150.0(2) . . . . ? B4 B1 B6 B7 92.3(2) . . . . ? B2 B1 B6 B7 33.7(3) . . . . ? B8 B1 B6 B7 -24.5(2) . . . . ? S1 B1 B6 B7 -142.8(2) . . . . ? B4 B1 B6 B4 0.0 . . . . ? B2 B1 B6 B4 -58.6(2) . . . . ? B8 B1 B6 B4 -116.9(2) . . . . ? S1 B1 B6 B4 124.9(3) . . . . ? B4 B1 B6 B8 116.9(2) . . . . ? B2 B1 B6 B8 58.3(2) . . . . ? B8 B1 B6 B8 0.0 . . . . ? S1 B1 B6 B8 -118.2(3) . . . . ? B10 B5 B6 B1 78.0(3) . . . . ? B4 B5 B6 B1 -24.1(2) . . . . ? B7 B5 B6 B1 102.7(2) . . . . ? B3 B5 B6 B1 20.3(3) . . . . ? B10 B5 B6 B7 -24.6(2) . . . . ? B4 B5 B6 B7 -126.8(2) . . . . ? B7 B5 B6 B7 0.000(1) . . . . ? B3 B5 B6 B7 -82.4(2) . . . . ? B10 B5 B6 B4 102.1(2) . . . . ? B4 B5 B6 B4 0.0 . . . . ? B7 B5 B6 B4 126.8(2) . . . . ? B3 B5 B6 B4 44.3(2) . . . . ? B10 B5 B6 B8 19.7(3) . . . . ? B4 B5 B6 B8 -82.4(2) . . . . ? B7 B5 B6 B8 44.3(2) . . . . ? B3 B5 B6 B8 -38.1(2) . . . . ? B1 B4 B6 B1 0.000(1) . . . . ? B3 B4 B6 B1 106.0(2) . . . . ? B5 B4 B6 B1 152.6(2) . . . . ? B2 B4 B6 B1 48.3(2) . . . . ? B1 B4 B6 B5 -152.6(2) . . . . ? B3 B4 B6 B5 -46.5(2) . . . . ? B5 B4 B6 B5 0.0 . . . . ? B2 B4 B6 B5 -104.2(2) . . . . ? B1 B4 B6 B7 -105.7(2) . . . . ? B3 B4 B6 B7 0.3(2) . . . . ? B5 B4 B6 B7 46.8(2) . . . . ? B2 B4 B6 B7 -57.4(2) . . . . ? B1 B4 B6 B8 -47.8(2) . . . . ? B3 B4 B6 B8 58.2(2) . . . . ? B5 B4 B6 B8 104.7(2) . . . . ? B2 B4 B6 B8 0.5(2) . . . . ? B1 B6 B7 B10 -78.7(3) . . . . ? B5 B6 B7 B10 24.6(2) . . . . ? B4 B6 B7 B10 -20.5(3) . . . . ? B8 B6 B7 B10 -102.5(2) . . . . ? B1 B6 B7 B8 23.8(2) . . . . ? B5 B6 B7 B8 127.1(2) . . . . ? B4 B6 B7 B8 82.0(2) . . . . ? B8 B6 B7 B8 0.000(1) . . . . ? B1 B6 B7 B5 -103.3(2) . . . . ? B5 B6 B7 B5 0.000(2) . . . . ? B4 B6 B7 B5 -45.1(2) . . . . ? B8 B6 B7 B5 -127.1(2) . . . . ? B1 B6 B7 B9 -20.6(3) . . . . ? B5 B6 B7 B9 82.7(2) . . . . ? B4 B6 B7 B9 37.6(2) . . . . ? B8 B6 B7 B9 -44.4(2) . . . . ? B10 B5 B7 B10 0.000(2) . . . . ? B6 B5 B7 B10 -151.8(2) . . . . ? B4 B5 B7 B10 -105.4(2) . . . . ? B3 B5 B7 B10 -47.5(2) . . . . ? B10 B5 B7 B6 151.8(2) . . . . ? B6 B5 B7 B6 0.000(1) . . . . ? B4 B5 B7 B6 46.4(2) . . . . ? B3 B5 B7 B6 104.3(2) . . . . ? B10 B5 B7 B8 105.4(2) . . . . ? B6 B5 B7 B8 -46.4(2) . . . . ? B4 B5 B7 B8 0.0(2) . . . . ? B3 B5 B7 B8 57.9(2) . . . . ? B10 B5 B7 B9 47.2(2) . . . . ? B6 B5 B7 B9 -104.5(2) . . . . ? B4 B5 B7 B9 -58.1(2) . . . . ? B3 B5 B7 B9 -0.2(2) . . . . ? B4 B1 B8 B7 -33.5(3) . . . . ? B2 B1 B8 B7 -91.7(2) . . . . ? B6 B1 B8 B7 24.5(2) . . . . ? S1 B1 B8 B7 147.6(2) . . . . ? B4 B1 B8 B9 33.7(3) . . . . ? B2 B1 B8 B9 -24.5(2) . . . . ? B6 B1 B8 B9 91.7(2) . . . . ? S1 B1 B8 B9 -145.2(2) . . . . ? B4 B1 B8 B2 58.3(2) . . . . ? B2 B1 B8 B2 0.0 . . . . ? B6 B1 B8 B2 116.2(2) . . . . ? S1 B1 B8 B2 -120.7(3) . . . . ? B4 B1 B8 B6 -58.0(2) . . . . ? B2 B1 B8 B6 -116.2(2) . . . . ? B6 B1 B8 B6 0.0 . . . . ? S1 B1 B8 B6 123.1(3) . . . . ? B10 B7 B8 B1 78.5(3) . . . . ? B6 B7 B8 B1 -23.8(2) . . . . ? B5 B7 B8 B1 20.3(3) . . . . ? B9 B7 B8 B1 103.3(2) . . . . ? B10 B7 B8 B9 -24.7(2) . . . . ? B6 B7 B8 B9 -127.1(2) . . . . ? B5 B7 B8 B9 -82.9(2) . . . . ? B9 B7 B8 B9 0.000(1) . . . . ? B10 B7 B8 B2 20.3(3) . . . . ? B6 B7 B8 B2 -82.1(2) . . . . ? B5 B7 B8 B2 -37.9(2) . . . . ? B9 B7 B8 B2 45.0(2) . . . . ? B10 B7 B8 B6 102.3(2) . . . . ? B6 B7 B8 B6 0.000(1) . . . . ? B5 B7 B8 B6 44.1(2) . . . . ? B9 B7 B8 B6 127.1(2) . . . . ? B1 B2 B8 B1 0.0 . . . . ? B3 B2 B8 B1 -106.2(2) . . . . ? B9 B2 B8 B1 -153.0(2) . . . . ? B4 B2 B8 B1 -47.7(2) . . . . ? B1 B2 B8 B7 106.0(2) . . . . ? B3 B2 B8 B7 -0.2(2) . . . . ? B9 B2 B8 B7 -47.0(2) . . . . ? B4 B2 B8 B7 58.3(2) . . . . ? B1 B2 B8 B9 153.0(2) . . . . ? B3 B2 B8 B9 46.8(2) . . . . ? B9 B2 B8 B9 0.0 . . . . ? B4 B2 B8 B9 105.3(2) . . . . ? B1 B2 B8 B6 48.2(2) . . . . ? B3 B2 B8 B6 -58.0(2) . . . . ? B9 B2 B8 B6 -104.8(2) . . . . ? B4 B2 B8 B6 0.5(2) . . . . ? B1 B6 B8 B1 0.0 . . . . ? B5 B6 B8 B1 106.4(2) . . . . ? B7 B6 B8 B1 152.9(2) . . . . ? B4 B6 B8 B1 47.7(2) . . . . ? B1 B6 B8 B7 -152.9(2) . . . . ? B5 B6 B8 B7 -46.5(2) . . . . ? B7 B6 B8 B7 0.000(1) . . . . ? B4 B6 B8 B7 -105.2(2) . . . . ? B1 B6 B8 B9 -106.4(2) . . . . ? B5 B6 B8 B9 0.0(2) . . . . ? B7 B6 B8 B9 46.5(2) . . . . ? B4 B6 B8 B9 -58.7(2) . . . . ? B1 B6 B8 B2 -48.2(2) . . . . ? B5 B6 B8 B2 58.2(2) . . . . ? B7 B6 B8 B2 104.7(2) . . . . ? B4 B6 B8 B2 -0.5(2) . . . . ? B1 B8 B9 B10 -78.1(3) . . . . ? B7 B8 B9 B10 24.6(2) . . . . ? B2 B8 B9 B10 -101.8(2) . . . . ? B6 B8 B9 B10 -19.7(3) . . . . ? B1 B8 B9 B2 23.7(2) . . . . ? B7 B8 B9 B2 126.4(2) . . . . ? B2 B8 B9 B2 0.0 . . . . ? B6 B8 B9 B2 82.1(2) . . . . ? B1 B8 B9 B7 -102.7(2) . . . . ? B7 B8 B9 B7 0.000(2) . . . . ? B2 B8 B9 B7 -126.4(2) . . . . ? B6 B8 B9 B7 -44.3(2) . . . . ? B1 B8 B9 B3 -20.3(3) . . . . ? B7 B8 B9 B3 82.3(2) . . . . ? B2 B8 B9 B3 -44.1(2) . . . . ? B6 B8 B9 B3 38.0(2) . . . . ? B1 B2 B9 B10 78.3(3) . . . . ? B3 B2 B9 B10 -24.7(2) . . . . ? B8 B2 B9 B10 102.2(2) . . . . ? B4 B2 B9 B10 20.1(3) . . . . ? B1 B2 B9 B8 -23.8(2) . . . . ? B3 B2 B9 B8 -126.9(2) . . . . ? B8 B2 B9 B8 0.0 . . . . ? B4 B2 B9 B8 -82.1(2) . . . . ? B1 B2 B9 B7 20.8(3) . . . . ? B3 B2 B9 B7 -82.3(2) . . . . ? B8 B2 B9 B7 44.6(2) . . . . ? B4 B2 B9 B7 -37.5(2) . . . . ? B1 B2 B9 B3 103.1(2) . . . . ? B3 B2 B9 B3 0.0 . . . . ? B8 B2 B9 B3 126.9(2) . . . . ? B4 B2 B9 B3 44.8(2) . . . . ? B10 B7 B9 B10 0.000(2) . . . . ? B6 B7 B9 B10 -105.1(2) . . . . ? B8 B7 B9 B10 -151.6(2) . . . . ? B5 B7 B9 B10 -47.3(2) . . . . ? B10 B7 B9 B8 151.6(2) . . . . ? B6 B7 B9 B8 46.5(2) . . . . ? B8 B7 B9 B8 0.000(1) . . . . ? B5 B7 B9 B8 104.3(2) . . . . ? B10 B7 B9 B2 105.1(2) . . . . ? B6 B7 B9 B2 0.0(2) . . . . ? B8 B7 B9 B2 -46.5(2) . . . . ? B5 B7 B9 B2 57.7(2) . . . . ? B10 B7 B9 B3 47.6(2) . . . . ? B6 B7 B9 B3 -57.5(2) . . . . ? B8 B7 B9 B3 -104.0(2) . . . . ? B5 B7 B9 B3 0.2(2) . . . . ? B10 B3 B9 B10 0.0 . . . . ? B2 B3 B9 B10 151.4(2) . . . . ? B4 B3 B9 B10 105.2(2) . . . . ? B5 B3 B9 B10 47.3(2) . . . . ? B10 B3 B9 B8 -105.3(2) . . . . ? B2 B3 B9 B8 46.2(2) . . . . ? B4 B3 B9 B8 -0.1(2) . . . . ? B5 B3 B9 B8 -58.0(2) . . . . ? B10 B3 B9 B2 -151.4(2) . . . . ? B2 B3 B9 B2 0.0 . . . . ? B4 B3 B9 B2 -46.3(2) . . . . ? B5 B3 B9 B2 -104.2(2) . . . . ? B10 B3 B9 B7 -47.5(2) . . . . ? B2 B3 B9 B7 103.9(2) . . . . ? B4 B3 B9 B7 57.7(2) . . . . ? B5 B3 B9 B7 -0.2(2) . . . . ? N2 N1 B10 B7 131.4(92) . . . . ? N2 N1 B10 B5 42.1(94) . . . . ? N2 N1 B10 B9 -136.2(92) . . . . ? N2 N1 B10 B3 -46.0(94) . . . . ? B6 B7 B10 N1 -144.3(3) . . . . ? B8 B7 B10 N1 148.9(3) . . . . ? B5 B7 B10 N1 -119.0(3) . . . . ? B9 B7 B10 N1 123.3(3) . . . . ? B6 B7 B10 B5 -25.3(2) . . . . ? B8 B7 B10 B5 -92.1(2) . . . . ? B5 B7 B10 B5 0.000(2) . . . . ? B9 B7 B10 B5 -117.7(2) . . . . ? B6 B7 B10 B9 92.4(2) . . . . ? B8 B7 B10 B9 25.6(2) . . . . ? B5 B7 B10 B9 117.7(2) . . . . ? B9 B7 B10 B9 0.000(2) . . . . ? B6 B7 B10 B3 33.5(3) . . . . ? B8 B7 B10 B3 -33.3(3) . . . . ? B5 B7 B10 B3 58.8(2) . . . . ? B9 B7 B10 B3 -58.9(2) . . . . ? B6 B5 B10 N1 148.5(2) . . . . ? B4 B5 B10 N1 -145.1(2) . . . . ? B7 B5 B10 N1 123.0(3) . . . . ? B3 B5 B10 N1 -119.9(3) . . . . ? B6 B5 B10 B7 25.5(2) . . . . ? B4 B5 B10 B7 91.9(2) . . . . ? B7 B5 B10 B7 0.000(2) . . . . ? B3 B5 B10 B7 117.1(2) . . . . ? B6 B5 B10 B9 -32.8(3) . . . . ? B4 B5 B10 B9 33.5(3) . . . . ? B7 B5 B10 B9 -58.3(2) . . . . ? B3 B5 B10 B9 58.7(2) . . . . ? B6 B5 B10 B3 -91.6(2) . . . . ? B4 B5 B10 B3 -25.2(2) . . . . ? B7 B5 B10 B3 -117.1(2) . . . . ? B3 B5 B10 B3 0.0 . . . . ? B8 B9 B10 N1 -148.8(3) . . . . ? B2 B9 B10 N1 145.2(3) . . . . ? B7 B9 B10 N1 -123.3(3) . . . . ? B3 B9 B10 N1 119.7(3) . . . . ? B8 B9 B10 B7 -25.5(2) . . . . ? B2 B9 B10 B7 -91.5(2) . . . . ? B7 B9 B10 B7 0.000(2) . . . . ? B3 B9 B10 B7 -116.9(2) . . . . ? B8 B9 B10 B5 32.7(3) . . . . ? B2 B9 B10 B5 -33.4(3) . . . . ? B7 B9 B10 B5 58.1(2) . . . . ? B3 B9 B10 B5 -58.8(2) . . . . ? B8 B9 B10 B3 91.5(2) . . . . ? B2 B9 B10 B3 25.5(2) . . . . ? B7 B9 B10 B3 116.9(2) . . . . ? B3 B9 B10 B3 0.0 . . . . ? B2 B3 B10 N1 -149.0(2) . . . . ? B4 B3 B10 N1 144.6(3) . . . . ? B9 B3 B10 N1 -123.3(3) . . . . ? B5 B3 B10 N1 119.4(3) . . . . ? B2 B3 B10 B7 33.1(3) . . . . ? B4 B3 B10 B7 -33.3(3) . . . . ? B9 B3 B10 B7 58.8(2) . . . . ? B5 B3 B10 B7 -58.5(2) . . . . ? B2 B3 B10 B5 91.6(2) . . . . ? B4 B3 B10 B5 25.2(2) . . . . ? B9 B3 B10 B5 117.3(2) . . . . ? B5 B3 B10 B5 0.0 . . . . ? B2 B3 B10 B9 -25.7(2) . . . . ? B4 B3 B10 B9 -92.1(2) . . . . ? B9 B3 B10 B9 0.0 . . . . ? B5 B3 B10 B9 -117.3(2) . . . . ? C11 S2 B11 B12 43.0(3) . . . . ? C15 S2 B11 B12 144.9(2) . . . . ? C11 S2 B11 B16 -138.5(2) . . . . ? C15 S2 B11 B16 -36.6(3) . . . . ? C11 S2 B11 B14 131.8(2) . . . . ? C15 S2 B11 B14 -126.3(2) . . . . ? C11 S2 B11 B18 -47.6(3) . . . . ? C15 S2 B11 B18 54.3(3) . . . . ? B16 B11 B12 B19 33.9(3) . . . . ? B14 B11 B12 B19 92.1(2) . . . . ? B18 B11 B12 B19 -24.3(2) . . . . ? S2 B11 B12 B19 -147.3(2) . . . . ? B16 B11 B12 B13 -33.8(3) . . . . ? B14 B11 B12 B13 24.3(2) . . . . ? B18 B11 B12 B13 -92.1(2) . . . . ? S2 B11 B12 B13 145.0(2) . . . . ? B16 B11 B12 B14 -58.2(2) . . . . ? B14 B11 B12 B14 0.0 . . . . ? B18 B11 B12 B14 -116.4(2) . . . . ? S2 B11 B12 B14 120.6(3) . . . . ? B16 B11 B12 B18 58.3(2) . . . . ? B14 B11 B12 B18 116.4(2) . . . . ? B18 B11 B12 B18 0.000(1) . . . . ? S2 B11 B12 B18 -122.9(3) . . . . ? B11 B12 B13 B20 78.5(3) . . . . ? B19 B12 B13 B20 -24.4(2) . . . . ? B14 B12 B13 B20 102.2(2) . . . . ? B18 B12 B13 B20 19.8(3) . . . . ? B11 B12 B13 B14 -23.7(2) . . . . ? B19 B12 B13 B14 -126.7(2) . . . . ? B14 B12 B13 B14 0.0 . . . . ? B18 B12 B13 B14 -82.4(2) . . . . ? B11 B12 B13 B15 21.0(2) . . . . ? B19 B12 B13 B15 -82.0(2) . . . . ? B14 B12 B13 B15 44.7(2) . . . . ? B18 B12 B13 B15 -37.7(2) . . . . ? B11 B12 B13 B19 103.0(2) . . . . ? B19 B12 B13 B19 0.0 . . . . ? B14 B12 B13 B19 126.7(2) . . . . ? B18 B12 B13 B19 44.3(2) . . . . ? B12 B11 B14 B13 -24.6(2) . . . . ? B16 B11 B14 B13 92.0(2) . . . . ? B18 B11 B14 B13 33.5(3) . . . . ? S2 B11 B14 B13 -146.0(2) . . . . ? B12 B11 B14 B15 -92.0(2) . . . . ? B16 B11 B14 B15 24.6(2) . . . . ? B18 B11 B14 B15 -33.9(3) . . . . ? S2 B11 B14 B15 146.6(2) . . . . ? B12 B11 B14 B12 0.0 . . . . ? B16 B11 B14 B12 116.6(2) . . . . ? B18 B11 B14 B12 58.1(2) . . . . ? S2 B11 B14 B12 -121.4(3) . . . . ? B12 B11 B14 B16 -116.6(2) . . . . ? B16 B11 B14 B16 0.0 . . . . ? B18 B11 B14 B16 -58.5(2) . . . . ? S2 B11 B14 B16 122.0(3) . . . . ? B20 B13 B14 B11 -77.8(3) . . . . ? B12 B13 B14 B11 23.7(2) . . . . ? B15 B13 B14 B11 -102.8(2) . . . . ? B19 B13 B14 B11 -20.5(3) . . . . ? B20 B13 B14 B15 25.0(2) . . . . ? B12 B13 B14 B15 126.6(2) . . . . ? B15 B13 B14 B15 0.000(2) . . . . ? B19 B13 B14 B15 82.3(2) . . . . ? B20 B13 B14 B12 -101.6(2) . . . . ? B12 B13 B14 B12 0.0 . . . . ? B15 B13 B14 B12 -126.6(2) . . . . ? B19 B13 B14 B12 -44.2(2) . . . . ? B20 B13 B14 B16 -19.4(3) . . . . ? B12 B13 B14 B16 82.2(2) . . . . ? B15 B13 B14 B16 -44.4(2) . . . . ? B19 B13 B14 B16 38.0(2) . . . . ? B11 B12 B14 B11 0.0 . . . . ? B19 B12 B14 B11 -106.1(2) . . . . ? B13 B12 B14 B11 -153.2(2) . . . . ? B18 B12 B14 B11 -48.3(2) . . . . ? B11 B12 B14 B13 153.2(2) . . . . ? B19 B12 B14 B13 47.1(2) . . . . ? B13 B12 B14 B13 0.0 . . . . ? B18 B12 B14 B13 104.9(2) . . . . ? B11 B12 B14 B15 106.3(2) . . . . ? B19 B12 B14 B15 0.2(2) . . . . ? B13 B12 B14 B15 -46.9(2) . . . . ? B18 B12 B14 B15 58.0(2) . . . . ? B11 B12 B14 B16 48.0(2) . . . . ? B19 B12 B14 B16 -58.1(2) . . . . ? B13 B12 B14 B16 -105.2(2) . . . . ? B18 B12 B14 B16 -0.3(2) . . . . ? B11 B14 B15 B20 78.5(3) . . . . ? B13 B14 B15 B20 -25.2(2) . . . . ? B12 B14 B15 B20 19.9(3) . . . . ? B16 B14 B15 B20 102.3(2) . . . . ? B11 B14 B15 B16 -23.8(2) . . . . ? B13 B14 B15 B16 -127.5(2) . . . . ? B12 B14 B15 B16 -82.4(2) . . . . ? B16 B14 B15 B16 0.0 . . . . ? B11 B14 B15 B13 103.7(2) . . . . ? B13 B14 B15 B13 0.000(1) . . . . ? B12 B14 B15 B13 45.1(2) . . . . ? B16 B14 B15 B13 127.5(2) . . . . ? B11 B14 B15 B17 20.7(3) . . . . ? B13 B14 B15 B17 -83.0(2) . . . . ? B12 B14 B15 B17 -37.9(2) . . . . ? B16 B14 B15 B17 44.5(2) . . . . ? B20 B13 B15 B20 0.000(2) . . . . ? B14 B13 B15 B20 151.1(2) . . . . ? B12 B13 B15 B20 104.8(2) . . . . ? B19 B13 B15 B20 47.3(2) . . . . ? B20 B13 B15 B14 -151.1(2) . . . . ? B14 B13 B15 B14 0.000(1) . . . . ? B12 B13 B15 B14 -46.3(2) . . . . ? B19 B13 B15 B14 -103.8(2) . . . . ? B20 B13 B15 B16 -105.3(2) . . . . ? B14 B13 B15 B16 45.8(2) . . . . ? B12 B13 B15 B16 -0.5(2) . . . . ? B19 B13 B15 B16 -58.0(2) . . . . ? B20 B13 B15 B17 -47.3(2) . . . . ? B14 B13 B15 B17 103.8(2) . . . . ? B12 B13 B15 B17 57.5(2) . . . . ? B19 B13 B15 B17 0.0(2) . . . . ? B12 B11 B16 B17 -33.7(3) . . . . ? B14 B11 B16 B17 -91.6(2) . . . . ? B18 B11 B16 B17 24.4(2) . . . . ? S2 B11 B16 B17 147.5(2) . . . . ? B12 B11 B16 B15 33.4(3) . . . . ? B14 B11 B16 B15 -24.5(2) . . . . ? B18 B11 B16 B15 91.5(2) . . . . ? S2 B11 B16 B15 -145.4(2) . . . . ? B12 B11 B16 B18 -58.2(2) . . . . ? B14 B11 B16 B18 -116.0(2) . . . . ? B18 B11 B16 B18 0.000(1) . . . . ? S2 B11 B16 B18 123.0(3) . . . . ? B12 B11 B16 B14 57.9(2) . . . . ? B14 B11 B16 B14 0.0 . . . . ? B18 B11 B16 B14 116.0(2) . . . . ? S2 B11 B16 B14 -120.9(3) . . . . ? B20 B15 B16 B11 -78.3(3) . . . . ? B14 B15 B16 B11 23.8(2) . . . . ? B13 B15 B16 B11 -20.1(3) . . . . ? B17 B15 B16 B11 -102.9(2) . . . . ? B20 B15 B16 B17 24.5(2) . . . . ? B14 B15 B16 B17 126.6(2) . . . . ? B13 B15 B16 B17 82.8(2) . . . . ? B17 B15 B16 B17 0.0 . . . . ? B20 B15 B16 B18 -19.9(3) . . . . ? B14 B15 B16 B18 82.2(2) . . . . ? B13 B15 B16 B18 38.3(2) . . . . ? B17 B15 B16 B18 -44.5(2) . . . . ? B20 B15 B16 B14 -102.1(2) . . . . ? B14 B15 B16 B14 0.0 . . . . ? B13 B15 B16 B14 -43.8(2) . . . . ? B17 B15 B16 B14 -126.6(2) . . . . ? B11 B14 B16 B11 0.0 . . . . ? B13 B14 B16 B11 -106.6(2) . . . . ? B15 B14 B16 B11 -153.0(2) . . . . ? B12 B14 B16 B11 -48.2(2) . . . . ? B11 B14 B16 B17 106.2(2) . . . . ? B13 B14 B16 B17 -0.4(2) . . . . ? B15 B14 B16 B17 -46.7(2) . . . . ? B12 B14 B16 B17 58.1(2) . . . . ? B11 B14 B16 B15 153.0(2) . . . . ? B13 B14 B16 B15 46.3(2) . . . . ? B15 B14 B16 B15 0.0 . . . . ? B12 B14 B16 B15 104.8(2) . . . . ? B11 B14 B16 B18 48.4(2) . . . . ? B13 B14 B16 B18 -58.2(2) . . . . ? B15 B14 B16 B18 -104.5(2) . . . . ? B12 B14 B16 B18 0.3(2) . . . . ? B11 B16 B17 B20 78.5(3) . . . . ? B15 B16 B17 B20 -24.5(2) . . . . ? B18 B16 B17 B20 102.3(2) . . . . ? B14 B16 B17 B20 20.2(2) . . . . ? B11 B16 B17 B18 -23.8(2) . . . . ? B15 B16 B17 B18 -126.7(2) . . . . ? B18 B16 B17 B18 0.000(1) . . . . ? B14 B16 B17 B18 -82.1(2) . . . . ? B11 B16 B17 B19 20.5(3) . . . . ? B15 B16 B17 B19 -82.5(2) . . . . ? B18 B16 B17 B19 44.3(2) . . . . ? B14 B16 B17 B19 -37.8(2) . . . . ? B11 B16 B17 B15 103.0(2) . . . . ? B15 B16 B17 B15 0.0 . . . . ? B18 B16 B17 B15 126.7(2) . . . . ? B14 B16 B17 B15 44.7(2) . . . . ? B20 B15 B17 B20 0.000(1) . . . . ? B14 B15 B17 B20 105.3(2) . . . . ? B16 B15 B17 B20 151.8(2) . . . . ? B13 B15 B17 B20 47.5(2) . . . . ? B20 B15 B17 B18 -105.3(2) . . . . ? B14 B15 B17 B18 0.0(2) . . . . ? B16 B15 B17 B18 46.5(2) . . . . ? B13 B15 B17 B18 -57.8(2) . . . . ? B20 B15 B17 B16 -151.8(2) . . . . ? B14 B15 B17 B16 -46.4(2) . . . . ? B16 B15 B17 B16 0.0 . . . . ? B13 B15 B17 B16 -104.2(2) . . . . ? B20 B15 B17 B19 -47.5(2) . . . . ? B14 B15 B17 B19 57.8(2) . . . . ? B16 B15 B17 B19 104.2(2) . . . . ? B13 B15 B17 B19 0.0(2) . . . . ? B12 B11 B18 B19 24.5(2) . . . . ? B16 B11 B18 B19 -91.9(2) . . . . ? B14 B11 B18 B19 -33.4(3) . . . . ? S2 B11 B18 B19 146.1(2) . . . . ? B12 B11 B18 B17 91.8(2) . . . . ? B16 B11 B18 B17 -24.6(2) . . . . ? B14 B11 B18 B17 33.9(3) . . . . ? S2 B11 B18 B17 -146.6(2) . . . . ? B12 B11 B18 B12 0.000(1) . . . . ? B16 B11 B18 B12 -116.5(2) . . . . ? B14 B11 B18 B12 -57.9(2) . . . . ? S2 B11 B18 B12 121.6(3) . . . . ? B12 B11 B18 B16 116.5(2) . . . . ? B16 B11 B18 B16 0.000(2) . . . . ? B14 B11 B18 B16 58.6(2) . . . . ? S2 B11 B18 B16 -121.9(3) . . . . ? B20 B17 B18 B11 -78.4(3) . . . . ? B16 B17 B18 B11 23.8(2) . . . . ? B19 B17 B18 B11 -103.2(2) . . . . ? B15 B17 B18 B11 -20.8(3) . . . . ? B20 B17 B18 B19 24.8(2) . . . . ? B16 B17 B18 B19 126.9(2) . . . . ? B19 B17 B18 B19 0.0 . . . . ? B15 B17 B18 B19 82.4(2) . . . . ? B20 B17 B18 B12 -20.0(3) . . . . ? B16 B17 B18 B12 82.1(2) . . . . ? B19 B17 B18 B12 -44.8(2) . . . . ? B15 B17 B18 B12 37.6(2) . . . . ? B20 B17 B18 B16 -102.1(2) . . . . ? B16 B17 B18 B16 0.000(1) . . . . ? B19 B17 B18 B16 -126.9(2) . . . . ? B15 B17 B18 B16 -44.5(2) . . . . ? B11 B12 B18 B11 0.000(1) . . . . ? B19 B12 B18 B11 153.1(2) . . . . ? B13 B12 B18 B11 106.3(2) . . . . ? B14 B12 B18 B11 48.3(2) . . . . ? B11 B12 B18 B19 -153.1(2) . . . . ? B19 B12 B18 B19 0.000(1) . . . . ? B13 B12 B18 B19 -46.8(2) . . . . ? B14 B12 B18 B19 -104.8(2) . . . . ? B11 B12 B18 B17 -106.3(2) . . . . ? B19 B12 B18 B17 46.8(2) . . . . ? B13 B12 B18 B17 0.0(2) . . . . ? B14 B12 B18 B17 -58.0(2) . . . . ? B11 B12 B18 B16 -48.0(2) . . . . ? B19 B12 B18 B16 105.1(2) . . . . ? B13 B12 B18 B16 58.3(2) . . . . ? B14 B12 B18 B16 0.3(2) . . . . ? B11 B16 B18 B11 0.000(1) . . . . ? B17 B16 B18 B11 -153.0(2) . . . . ? B15 B16 B18 B11 -106.3(2) . . . . ? B14 B16 B18 B11 -48.4(2) . . . . ? B11 B16 B18 B19 106.3(2) . . . . ? B17 B16 B18 B19 -46.7(2) . . . . ? B15 B16 B18 B19 -0.1(2) . . . . ? B14 B16 B18 B19 57.9(2) . . . . ? B11 B16 B18 B17 153.0(2) . . . . ? B17 B16 B18 B17 0.000(1) . . . . ? B15 B16 B18 B17 46.6(2) . . . . ? B14 B16 B18 B17 104.6(2) . . . . ? B11 B16 B18 B12 48.1(2) . . . . ? B17 B16 B18 B12 -104.9(2) . . . . ? B15 B16 B18 B12 -58.3(2) . . . . ? B14 B16 B18 B12 -0.3(2) . . . . ? B11 B18 B19 B20 78.3(2) . . . . ? B17 B18 B19 B20 -24.8(2) . . . . ? B12 B18 B19 B20 102.0(2) . . . . ? B16 B18 B19 B20 20.0(2) . . . . ? B11 B18 B19 B12 -23.7(2) . . . . ? B17 B18 B19 B12 -126.7(2) . . . . ? B12 B18 B19 B12 0.0 . . . . ? B16 B18 B19 B12 -82.0(2) . . . . ? B11 B18 B19 B17 103.1(2) . . . . ? B17 B18 B19 B17 0.0 . . . . ? B12 B18 B19 B17 126.7(2) . . . . ? B16 B18 B19 B17 44.7(2) . . . . ? B11 B18 B19 B13 20.5(2) . . . . ? B17 B18 B19 B13 -82.6(2) . . . . ? B12 B18 B19 B13 44.1(2) . . . . ? B16 B18 B19 B13 -37.9(2) . . . . ? B11 B12 B19 B20 -78.8(3) . . . . ? B13 B12 B19 B20 24.6(2) . . . . ? B14 B12 B19 B20 -20.1(3) . . . . ? B18 B12 B19 B20 -102.6(2) . . . . ? B11 B12 B19 B18 23.7(2) . . . . ? B13 B12 B19 B18 127.1(2) . . . . ? B14 B12 B19 B18 82.4(2) . . . . ? B18 B12 B19 B18 0.000(1) . . . . ? B11 B12 B19 B17 -20.8(3) . . . . ? B13 B12 B19 B17 82.6(2) . . . . ? B14 B12 B19 B17 37.9(2) . . . . ? B18 B12 B19 B17 -44.6(2) . . . . ? B11 B12 B19 B13 -103.4(2) . . . . ? B13 B12 B19 B13 0.0 . . . . ? B14 B12 B19 B13 -44.7(2) . . . . ? B18 B12 B19 B13 -127.1(2) . . . . ? B20 B17 B19 B20 0.0 . . . . ? B18 B17 B19 B20 151.6(2) . . . . ? B16 B17 B19 B20 105.2(2) . . . . ? B15 B17 B19 B20 47.2(2) . . . . ? B20 B17 B19 B18 -151.6(2) . . . . ? B18 B17 B19 B18 0.0 . . . . ? B16 B17 B19 B18 -46.3(2) . . . . ? B15 B17 B19 B18 -104.3(2) . . . . ? B20 B17 B19 B12 -105.0(2) . . . . ? B18 B17 B19 B12 46.5(2) . . . . ? B16 B17 B19 B12 0.2(2) . . . . ? B15 B17 B19 B12 -57.8(2) . . . . ? B20 B17 B19 B13 -47.2(2) . . . . ? B18 B17 B19 B13 104.3(2) . . . . ? B16 B17 B19 B13 58.0(2) . . . . ? B15 B17 B19 B13 0.0(2) . . . . ? B20 B13 B19 B20 0.000(1) . . . . ? B14 B13 B19 B20 -105.5(2) . . . . ? B12 B13 B19 B20 -151.6(2) . . . . ? B15 B13 B19 B20 -47.4(2) . . . . ? B20 B13 B19 B18 105.4(2) . . . . ? B14 B13 B19 B18 0.0(2) . . . . ? B12 B13 B19 B18 -46.2(2) . . . . ? B15 B13 B19 B18 58.1(2) . . . . ? B20 B13 B19 B12 151.6(2) . . . . ? B14 B13 B19 B12 46.2(2) . . . . ? B12 B13 B19 B12 0.0 . . . . ? B15 B13 B19 B12 104.3(2) . . . . ? B20 B13 B19 B17 47.4(2) . . . . ? B14 B13 B19 B17 -58.1(2) . . . . ? B12 B13 B19 B17 -104.3(2) . . . . ? B15 B13 B19 B17 0.0(2) . . . . ? N4 N3 B20 B15 168.9(1000) . . . . ? N4 N3 B20 B17 77.7(162) . . . . ? N4 N3 B20 B19 -11.0(163) . . . . ? N4 N3 B20 B13 -100.6(161) . . . . ? B14 B15 B20 N3 146.9(2) . . . . ? B16 B15 B20 N3 -146.9(3) . . . . ? B13 B15 B20 N3 121.0(3) . . . . ? B17 B15 B20 N3 -121.5(3) . . . . ? B14 B15 B20 B17 -91.6(2) . . . . ? B16 B15 B20 B17 -25.4(2) . . . . ? B13 B15 B20 B17 -117.5(2) . . . . ? B17 B15 B20 B17 0.0 . . . . ? B14 B15 B20 B19 -33.2(3) . . . . ? B16 B15 B20 B19 33.0(3) . . . . ? B13 B15 B20 B19 -59.1(2) . . . . ? B17 B15 B20 B19 58.4(2) . . . . ? B14 B15 B20 B13 25.9(2) . . . . ? B16 B15 B20 B13 92.1(2) . . . . ? B13 B15 B20 B13 0.000(2) . . . . ? B17 B15 B20 B13 117.5(2) . . . . ? B18 B17 B20 N3 -145.3(2) . . . . ? B16 B17 B20 N3 148.3(2) . . . . ? B19 B17 B20 N3 -119.8(3) . . . . ? B15 B17 B20 N3 122.9(3) . . . . ? B18 B17 B20 B15 91.8(2) . . . . ? B16 B17 B20 B15 25.4(2) . . . . ? B19 B17 B20 B15 117.3(2) . . . . ? B15 B17 B20 B15 0.0 . . . . ? B18 B17 B20 B19 -25.5(2) . . . . ? B16 B17 B20 B19 -91.9(2) . . . . ? B19 B17 B20 B19 0.0 . . . . ? B15 B17 B20 B19 -117.3(2) . . . . ? B18 B17 B20 B13 33.3(3) . . . . ? B16 B17 B20 B13 -33.1(3) . . . . ? B19 B17 B20 B13 58.8(2) . . . . ? B15 B17 B20 B13 -58.5(2) . . . . ? B18 B19 B20 N3 146.8(2) . . . . ? B12 B19 B20 N3 -146.8(2) . . . . ? B17 B19 B20 N3 121.1(3) . . . . ? B13 B19 B20 N3 -121.4(3) . . . . ? B18 B19 B20 B15 -33.2(3) . . . . ? B12 B19 B20 B15 33.3(3) . . . . ? B17 B19 B20 B15 -58.8(2) . . . . ? B13 B19 B20 B15 58.7(2) . . . . ? B18 B19 B20 B17 25.6(2) . . . . ? B12 B19 B20 B17 92.1(2) . . . . ? B17 B19 B20 B17 0.0 . . . . ? B13 B19 B20 B17 117.5(2) . . . . ? B18 B19 B20 B13 -91.9(2) . . . . ? B12 B19 B20 B13 -25.4(2) . . . . ? B17 B19 B20 B13 -117.5(2) . . . . ? B13 B19 B20 B13 0.0 . . . . ? B14 B13 B20 N3 -148.6(2) . . . . ? B12 B13 B20 N3 145.6(2) . . . . ? B15 B13 B20 N3 -122.6(3) . . . . ? B19 B13 B20 N3 120.3(3) . . . . ? B14 B13 B20 B15 -26.0(2) . . . . ? B12 B13 B20 B15 -91.8(2) . . . . ? B15 B13 B20 B15 0.000(2) . . . . ? B19 B13 B20 B15 -117.1(2) . . . . ? B14 B13 B20 B17 32.7(3) . . . . ? B12 B13 B20 B17 -33.0(3) . . . . ? B15 B13 B20 B17 58.7(2) . . . . ? B19 B13 B20 B17 -58.4(2) . . . . ? B14 B13 B20 B19 91.1(2) . . . . ? B12 B13 B20 B19 25.3(2) . . . . ? B15 B13 B20 B19 117.1(2) . . . . ? B19 B13 B20 B19 0.0 . . . . ? C5 S1 C1 C2 59.2(2) . . . . ? B1 S1 C1 C2 166.0(2) . . . . ? S1 C1 C2 C3 -63.0(3) . . . . ? C1 C2 C3 C4 57.8(4) . . . . ? C1 C2 C3 C6 -177.4(3) . . . . ? C2 C3 C4 C5 -57.3(3) . . . . ? C6 C3 C4 C5 176.4(2) . . . . ? C3 C4 C5 S1 62.1(3) . . . . ? C1 S1 C5 C4 -58.7(2) . . . . ? B1 S1 C5 C4 -167.2(2) . . . . ? C4 C3 C6 C7 -176.6(2) . . . . ? C2 C3 C6 C7 57.4(3) . . . . ? C3 C6 C7 C8 174.9(3) . . . . ? C6 C7 C8 C9 -170.4(3) . . . . ? C7 C8 C9 C10 177.8(3) . . . . ? C15 S2 C11 C12 58.9(2) . . . . ? B11 S2 C11 C12 166.4(2) . . . . ? S2 C11 C12 C13 -62.2(3) . . . . ? C11 C12 C13 C14 56.8(3) . . . . ? C11 C12 C13 C16 -178.4(2) . . . . ? C12 C13 C14 C15 -56.7(3) . . . . ? C16 C13 C14 C15 -179.6(2) . . . . ? C13 C14 C15 S2 62.8(3) . . . . ? C11 S2 C15 C14 -59.9(2) . . . . ? B11 S2 C15 C14 -167.0(2) . . . . ? C12 C13 C16 C17 174.9(3) . . . . ? C14 C13 C16 C17 -60.3(3) . . . . ? C13 C16 C17 C18 -173.7(2) . . . . ? C16 C17 C18 C19 175.5(3) . . . . ? C17 C18 C19 C20 -179.3(3) . . . . ? _refine_diff_density_max 0.231 _refine_diff_density_min -0.204 _refine_diff_density_rms 0.044 data_03148a _database_code_depnum_ccdc_archive 'CCDC 875509' #TrackingRef '10587_web_deposit_cif_file_2_PiotrKaszynski_1333894198.03148a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 03148a _chemical_melting_point ? _chemical_formula_moiety 'C22 H47 B10 N O S' _chemical_formula_sum 'C22 H47 B10 N O S' _chemical_formula_weight 481.77 _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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7645(12) _cell_length_b 15.716(2) _cell_length_c 20.148(3) _cell_angle_alpha 77.516(2) _cell_angle_beta 83.823(2) _cell_angle_gamma 78.246(2) _cell_volume 2948.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 1772 _cell_measurement_theta_min 2.813 _cell_measurement_theta_max 24.22 _exptl_crystal_description Plate _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.085 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1040 _exptl_absorpt_coefficient_mu 0.126 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.9453 _exptl_absorpt_correction_T_max 0.9875 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22591 _diffrn_reflns_av_R_equivalents 0.0293 _diffrn_reflns_av_sigmaI/netI 0.0590 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 25.05 _reflns_number_total 10295 _reflns_number_gt 6251 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1282P)^2^+4.3134P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10295 _refine_ls_number_parameters 647 _refine_ls_number_restraints 50 _refine_ls_R_factor_all 0.1449 _refine_ls_R_factor_gt 0.0905 _refine_ls_wR_factor_ref 0.2834 _refine_ls_wR_factor_gt 0.2374 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.000 _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 0.01063(11) 0.11777(7) 0.45079(5) 0.0437(3) Uani 1 1 d . . . C1A C 0.0584(5) 0.0703(3) 0.3757(3) 0.0561(12) Uani 1 1 d . . . H1AA H -0.0098 0.0332 0.3715 0.067 Uiso 1 1 calc R . . H1AB H 0.0566 0.1182 0.3346 0.067 Uiso 1 1 calc R . . C2A C 0.2070(5) 0.0129(3) 0.3810(2) 0.0551(12) Uani 1 1 d . . . H2AA H 0.2062 -0.0358 0.4213 0.066 Uiso 1 1 calc R . . H2AB H 0.2310 -0.0141 0.3402 0.066 Uiso 1 1 calc R . . C3A C 0.3203(4) 0.0641(3) 0.3869(2) 0.0504(11) Uani 1 1 d . . . H3AA H 0.3244 0.1102 0.3442 0.061 Uiso 1 1 calc R . . C4A C 0.2893(5) 0.1113(3) 0.4459(2) 0.0555(12) Uani 1 1 d . . . H4AA H 0.3670 0.1426 0.4472 0.067 Uiso 1 1 calc R . . H4AB H 0.2865 0.0666 0.4887 0.067 Uiso 1 1 calc R . . C5A C 0.1531(4) 0.1775(3) 0.4429(3) 0.0535(11) Uani 1 1 d . . . H5AA H 0.1515 0.2208 0.3992 0.064 Uiso 1 1 calc R . . H5AB H 0.1435 0.2103 0.4805 0.064 Uiso 1 1 calc R . . C6A C 0.4648(5) 0.0033(3) 0.3922(2) 0.0562(12) Uani 1 1 d . . . H6AA H 0.5332 0.0381 0.4001 0.067 Uiso 1 1 calc R . . H6AB H 0.4602 -0.0447 0.4328 0.067 Uiso 1 1 calc R . . C7A C 0.5195(6) -0.0381(5) 0.3324(3) 0.0859(19) Uani 1 1 d . . . H7AA H 0.5336 0.0092 0.2923 0.103 Uiso 1 1 calc R . . H7AB H 0.4488 -0.0695 0.3218 0.103 Uiso 1 1 calc R . . C8A C 0.6626(6) -0.1059(5) 0.3447(4) 0.100(2) Uani 1 1 d . . . H8AA H 0.6511 -0.1483 0.3881 0.120 Uiso 1 1 calc R . . H8AB H 0.6822 -0.1401 0.3078 0.120 Uiso 1 1 calc R . . C9A C 0.7791(7) -0.0676(5) 0.3472(4) 0.109(2) Uani 1 1 d . . . H9AA H 0.7643 -0.0370 0.3862 0.131 Uiso 1 1 calc R . . H9AB H 0.7894 -0.0229 0.3050 0.131 Uiso 1 1 calc R . . C10A C 0.9147(6) -0.1387(5) 0.3550(4) 0.101(2) Uani 1 1 d . . . H10A H 0.9897 -0.1134 0.3676 0.152 Uiso 1 1 calc R . . H10B H 0.9427 -0.1583 0.3117 0.152 Uiso 1 1 calc R . . H10C H 0.8977 -0.1896 0.3905 0.152 Uiso 1 1 calc R . . B1A B -0.4863(5) 0.3465(3) 0.4074(2) 0.0375(10) Uani 1 1 d . . . B2A B -0.3505(5) 0.3562(3) 0.4476(3) 0.0495(13) Uani 1 1 d . . . H2G H -0.3579 0.4152 0.4714 0.059 Uiso 1 1 calc R . . B3A B -0.4400(5) 0.2606(3) 0.4714(2) 0.0410(11) Uani 1 1 d . . . H3G H -0.5195 0.2431 0.5139 0.049 Uiso 1 1 calc R . . B4A B -0.4260(5) 0.2508(3) 0.3811(2) 0.0414(11) Uani 1 1 d . . . H4G H -0.4941 0.2251 0.3517 0.050 Uiso 1 1 calc R . . B5A B -0.3384(5) 0.3470(3) 0.3572(3) 0.0508(13) Uani 1 1 d . . . H5G H -0.3367 0.3983 0.3091 0.061 Uiso 1 1 calc R . . B6A B -0.2402(5) 0.2359(3) 0.3606(2) 0.0487(13) Uani 1 1 d . . . H6G H -0.1942 0.2136 0.3125 0.058 Uiso 1 1 calc R . . B7A B -0.3131(5) 0.1749(3) 0.4416(2) 0.0395(10) Uani 1 1 d . . . H7G H -0.3253 0.1039 0.4579 0.047 Uiso 1 1 calc R . . B8A B -0.2597(5) 0.2492(3) 0.4886(3) 0.0445(11) Uani 1 1 d . . . H8G H -0.2293 0.2378 0.5423 0.053 Uiso 1 1 calc R . . B9A B -0.1866(5) 0.3107(3) 0.4073(3) 0.0567(14) Uani 1 1 d . . . H9G H -0.0980 0.3481 0.3964 0.068 Uiso 1 1 calc R . . B10A B -0.1533(5) 0.2001(3) 0.4316(2) 0.0413(11) Uani 1 1 d . . . N1A N -0.6304(3) 0.4084(2) 0.39988(16) 0.0378(8) Uani 1 1 d . . . C11A C -0.7201(4) 0.4023(3) 0.3554(2) 0.0488(11) Uani 1 1 d . . . H11A H -0.6907 0.3611 0.3262 0.059 Uiso 1 1 calc R . . C12A C -0.8510(4) 0.4528(3) 0.3507(2) 0.0495(11) Uani 1 1 d . . . H12A H -0.9112 0.4465 0.3188 0.059 Uiso 1 1 calc R . . C13A C -0.8961(4) 0.5136(3) 0.3929(2) 0.0457(10) Uani 1 1 d . . . C14A C -0.8026(5) 0.5210(3) 0.4377(2) 0.0563(12) Uani 1 1 d . . . H14A H -0.8288 0.5629 0.4666 0.068 Uiso 1 1 calc R . . C15A C -0.6740(5) 0.4687(3) 0.4401(2) 0.0495(11) Uani 1 1 d . . . H15A H -0.6119 0.4745 0.4714 0.059 Uiso 1 1 calc R . . O1A O -1.0218(3) 0.5669(2) 0.39388(16) 0.0561(8) Uani 1 1 d . . . C16A C -1.1241(4) 0.5595(3) 0.3497(3) 0.0532(12) Uani 1 1 d . . . H16A H -1.1404 0.4978 0.3587 0.064 Uiso 1 1 calc R . . H16B H -1.0896 0.5754 0.3015 0.064 Uiso 1 1 calc R . . C17A C -1.2578(5) 0.6214(3) 0.3635(2) 0.0546(12) Uani 1 1 d . . . H17A H -1.2406 0.6830 0.3537 0.066 Uiso 1 1 calc R . . H17B H -1.2895 0.6063 0.4122 0.066 Uiso 1 1 calc R . . C18A C -1.3718(5) 0.6156(3) 0.3200(3) 0.0561(12) Uani 1 1 d . . . H18A H -1.3395 0.6322 0.2715 0.067 Uiso 1 1 calc R . . H18B H -1.3841 0.5531 0.3284 0.067 Uiso 1 1 calc R . . C19A C -1.5116(4) 0.6724(3) 0.3317(2) 0.0527(11) Uani 1 1 d . . . H19A H -1.5004 0.7349 0.3248 0.063 Uiso 1 1 calc R . . H19B H -1.5477 0.6541 0.3794 0.063 Uiso 1 1 calc R . . C20A C -1.6173(5) 0.6653(3) 0.2839(2) 0.0578(12) Uani 1 1 d . . . H20A H -1.5801 0.6841 0.2364 0.069 Uiso 1 1 calc R . . H20B H -1.6249 0.6022 0.2901 0.069 Uiso 1 1 calc R . . C21A C -1.7614(5) 0.7184(4) 0.2926(3) 0.0668(14) Uani 1 1 d . . . H21A H -1.7553 0.7816 0.2874 0.080 Uiso 1 1 calc R . . H21B H -1.8018 0.6982 0.3392 0.080 Uiso 1 1 calc R . . C22A C -1.8576(6) 0.7095(5) 0.2411(3) 0.093(2) Uani 1 1 d . . . H22A H -1.9526 0.7411 0.2509 0.140 Uiso 1 1 calc R . . H22B H -1.8592 0.6467 0.2441 0.140 Uiso 1 1 calc R . . H22C H -1.8231 0.7351 0.1952 0.140 Uiso 1 1 calc R . . S1B S -0.12245(15) 0.44605(9) 0.18422(6) 0.0637(4) Uani 1 1 d . . . C1B C -0.2604(6) 0.4018(4) 0.1604(3) 0.0746(15) Uani 1 1 d . . . H1BA H -0.2308 0.3796 0.1177 0.089 Uiso 1 1 calc R . . H1BB H -0.2811 0.3515 0.1965 0.089 Uiso 1 1 calc R . . C2B C -0.3913(7) 0.4737(4) 0.1501(3) 0.0865(18) Uani 1 1 d . . . H2BA H -0.4193 0.4951 0.1932 0.104 Uiso 1 1 calc R . . H2BB H -0.4684 0.4471 0.1401 0.104 Uiso 1 1 calc R . . C3B C -0.3742(8) 0.5533(5) 0.0930(3) 0.092(2) Uani 1 1 d . A . H3BA H -0.3461 0.5302 0.0500 0.111 Uiso 1 1 calc R . . C4B C -0.2586(8) 0.5963(4) 0.1054(3) 0.100(2) Uani 1 1 d . . . H4BA H -0.2842 0.6194 0.1479 0.120 Uiso 1 1 calc R . . H4BB H -0.2516 0.6476 0.0676 0.120 Uiso 1 1 calc R . . C5B C -0.1163(7) 0.5367(4) 0.1113(3) 0.0799(17) Uani 1 1 d . . . H5BA H -0.0455 0.5711 0.1170 0.096 Uiso 1 1 calc R . . H5BB H -0.0887 0.5127 0.0693 0.096 Uiso 1 1 calc R . . C6B C -0.5128(8) 0.6186(5) 0.0820(4) 0.129(3) Uani 1 1 d D . . H6BA H -0.5539 0.6311 0.1268 0.155 Uiso 1 1 d R A . H6BB H -0.4946 0.6753 0.0533 0.155 Uiso 1 1 d R . . C7B C -0.6216(10) 0.5883(9) 0.0493(10) 0.101(4) Uani 0.616(12) 1 d PDU A 1 H7BA H -0.6207 0.5255 0.0715 0.121 Uiso 0.616(12) 1 calc PR A 1 H7BB H -0.5865 0.5885 0.0014 0.121 Uiso 0.616(12) 1 calc PR A 1 C8B C -0.7741(10) 0.6333(6) 0.0476(6) 0.100(3) Uani 0.616(12) 1 d PDU A 1 H8BA H -0.8238 0.6033 0.0219 0.120 Uiso 0.616(12) 1 calc PR A 1 H8BB H -0.8173 0.6268 0.0948 0.120 Uiso 0.616(12) 1 calc PR A 1 C9B C -0.7926(10) 0.7306(6) 0.0152(6) 0.104(3) Uani 0.616(12) 1 d PDU A 1 H9BA H -0.7547 0.7360 -0.0328 0.125 Uiso 0.616(12) 1 calc PR A 1 H9BB H -0.7354 0.7587 0.0387 0.125 Uiso 0.616(12) 1 calc PR A 1 C10B C -0.9413(10) 0.7821(10) 0.0162(8) 0.102(4) Uani 0.616(12) 1 d PDU A 1 H10D H -0.9415 0.8445 -0.0047 0.154 Uiso 0.616(12) 1 calc PR A 1 H10E H -0.9806 0.7776 0.0634 0.154 Uiso 0.616(12) 1 calc PR A 1 H10F H -0.9982 0.7575 -0.0094 0.154 Uiso 0.616(12) 1 calc PR A 1 C7C C -0.632(3) 0.5930(17) 0.053(3) 0.152(11) Uiso 0.384(12) 1 d PDU A 2 H7BA H -0.6809 0.5508 0.0860 0.182 Uiso 0.384(12) 1 calc PR A 2 H7BB H -0.6059 0.5731 0.0094 0.182 Uiso 0.384(12) 1 calc PR A 2 C8C C -0.7053(18) 0.6888(15) 0.0457(12) 0.120(7) Uiso 0.384(12) 1 d PDU A 2 H8BA H -0.7020 0.7128 0.0869 0.144 Uiso 0.384(12) 1 calc PR A 2 H8BB H -0.6679 0.7273 0.0052 0.144 Uiso 0.384(12) 1 calc PR A 2 C9C C -0.8504(14) 0.6747(8) 0.0370(12) 0.118(7) Uiso 0.384(12) 1 d PDU A 2 H9BA H -0.8412 0.6395 0.0010 0.141 Uiso 0.384(12) 1 calc PR A 2 H9BB H -0.8810 0.6371 0.0799 0.141 Uiso 0.384(12) 1 calc PR A 2 C10C C -0.9681(6) 0.7530(3) 0.0197(13) 0.096(8) Uiso 0.384(12) 1 d PDU A 2 H10D H -0.9752 0.7920 0.0523 0.143 Uiso 0.384(12) 1 calc PR A 2 H10E H -1.0566 0.7318 0.0219 0.143 Uiso 0.384(12) 1 calc PR A 2 H10F H -0.9490 0.7859 -0.0265 0.143 Uiso 0.384(12) 1 calc PR A 2 B1B B 0.3763(4) 0.2282(3) 0.14803(18) 0.0533(13) Uani 1 1 d R . . B2B B 0.3219(4) 0.3339(3) 0.11189(18) 0.0592(15) Uani 1 1 d R . . H2H H 0.3948 0.3705 0.0752 0.071 Uiso 1 1 calc R . . B3B B 0.2346(6) 0.2442(4) 0.1035(3) 0.0602(15) Uani 1 1 d . . . H3H H 0.2378 0.2088 0.0606 0.072 Uiso 1 1 calc R . . B4B B 0.2343(6) 0.2022(4) 0.1971(3) 0.0595(14) Uani 1 1 d . . . H4H H 0.2366 0.1338 0.2283 0.071 Uiso 1 1 calc R . . B5B B 0.3240(7) 0.2924(4) 0.2047(3) 0.0625(15) Uani 1 1 d . . . H5H H 0.3987 0.2951 0.2424 0.075 Uiso 1 1 calc R . . B6B B 0.1411(7) 0.2988(4) 0.2294(3) 0.0596(15) Uani 1 1 d . . . H6H H 0.1034 0.2922 0.2845 0.072 Uiso 1 1 calc R . . B7B B 0.0770(6) 0.2629(4) 0.1582(3) 0.0633(15) Uani 1 1 d . . . H7H H -0.0116 0.2282 0.1566 0.076 Uiso 1 1 calc R . . B8B B 0.1401(7) 0.3553(4) 0.0976(3) 0.0649(16) Uani 1 1 d . . . H8H H 0.1013 0.3938 0.0475 0.078 Uiso 1 1 calc R . . B9B B 0.2032(6) 0.3907(4) 0.1697(3) 0.0591(14) Uani 1 1 d . . . H9H H 0.2155 0.4574 0.1771 0.071 Uiso 1 1 calc R . . B10B B 0.0432(7) 0.3699(4) 0.1701(3) 0.0627(16) Uani 1 1 d . . . N1B N 0.5222(4) 0.1715(3) 0.13945(18) 0.0548(10) Uani 1 1 d . . . C11B C 0.6198(5) 0.1634(4) 0.1842(2) 0.0632(13) Uani 1 1 d . . . H11B H 0.5959 0.1914 0.2223 0.076 Uiso 1 1 calc R . . C12B C 0.7541(6) 0.1152(4) 0.1759(3) 0.0701(15) Uani 1 1 d . . . H12B H 0.8219 0.1101 0.2077 0.084 Uiso 1 1 calc R . . C13B C 0.7873(6) 0.0742(4) 0.1196(3) 0.0714(15) Uani 1 1 d . . . C14B C 0.6848(6) 0.0840(4) 0.0743(3) 0.0789(17) Uani 1 1 d . . . H14B H 0.7053 0.0570 0.0356 0.095 Uiso 1 1 calc R . . C15B C 0.5576(6) 0.1314(4) 0.0852(3) 0.0696(15) Uani 1 1 d . . . H15B H 0.4890 0.1373 0.0536 0.083 Uiso 1 1 calc R . . O1B O 0.9119(4) 0.0278(3) 0.1036(2) 0.0890(12) Uani 1 1 d . . . C16B C 1.0222(6) 0.0182(4) 0.1469(3) 0.0853(18) Uani 1 1 d . . . H16C H 1.0032 -0.0200 0.1915 0.102 Uiso 1 1 calc R . . H16D H 1.0319 0.0768 0.1546 0.102 Uiso 1 1 calc R . . C17B C 1.1576(7) -0.0249(4) 0.1099(3) 0.0876(19) Uani 1 1 d . . . H17C H 1.1425 -0.0807 0.0991 0.105 Uiso 1 1 calc R . . H17D H 1.1768 0.0155 0.0664 0.105 Uiso 1 1 calc R . . C18B C 1.2781(6) -0.0442(5) 0.1503(3) 0.0869(18) Uani 1 1 d . . . H18C H 1.2584 -0.0839 0.1940 0.104 Uiso 1 1 calc R . . H18D H 1.2939 0.0117 0.1606 0.104 Uiso 1 1 calc R . . C19B C 1.4119(6) -0.0881(4) 0.1141(3) 0.0836(18) Uani 1 1 d . . . H19C H 1.3935 -0.1413 0.1004 0.100 Uiso 1 1 calc R . . H19D H 1.4357 -0.0463 0.0721 0.100 Uiso 1 1 calc R . . C20B C 1.5338(6) -0.1144(4) 0.1572(3) 0.0815(17) Uani 1 1 d . . . H20C H 1.5092 -0.1555 0.1994 0.098 Uiso 1 1 calc R . . H20D H 1.5525 -0.0610 0.1704 0.098 Uiso 1 1 calc R . . C21B C 1.6654(7) -0.1586(5) 0.1229(4) 0.094(2) Uani 1 1 d . . . H21C H 1.6933 -0.1164 0.0821 0.113 Uiso 1 1 calc R . . H21D H 1.6457 -0.2103 0.1075 0.113 Uiso 1 1 calc R . . C22B C 1.7862(8) -0.1893(6) 0.1689(4) 0.116(3) Uani 1 1 d . . . H22D H 1.8655 -0.2231 0.1458 0.174 Uiso 1 1 calc R . . H22E H 1.7568 -0.2271 0.2113 0.174 Uiso 1 1 calc R . . H22F H 1.8146 -0.1376 0.1795 0.174 Uiso 1 1 calc R . . _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 0.0378(6) 0.0396(6) 0.0479(6) -0.0030(5) 0.0007(4) -0.0019(4) C1A 0.046(3) 0.056(3) 0.069(3) -0.027(2) -0.008(2) 0.002(2) C2A 0.052(3) 0.053(3) 0.059(3) -0.023(2) -0.011(2) 0.008(2) C3A 0.038(2) 0.049(3) 0.056(3) 0.004(2) -0.003(2) -0.004(2) C4A 0.043(3) 0.055(3) 0.067(3) -0.008(2) -0.010(2) -0.009(2) C5A 0.046(3) 0.044(3) 0.069(3) -0.010(2) -0.009(2) -0.005(2) C6A 0.043(3) 0.060(3) 0.062(3) -0.010(2) -0.003(2) -0.004(2) C7A 0.058(3) 0.116(5) 0.078(4) -0.038(4) -0.010(3) 0.021(3) C8A 0.069(4) 0.129(6) 0.111(5) -0.067(5) 0.022(4) -0.010(4) C9A 0.089(5) 0.114(6) 0.132(6) -0.056(5) 0.014(4) -0.016(4) C10A 0.056(4) 0.127(6) 0.128(6) -0.070(5) -0.017(4) 0.018(4) B1A 0.038(3) 0.037(2) 0.038(2) -0.011(2) -0.0050(19) -0.003(2) B2A 0.039(3) 0.044(3) 0.072(3) -0.027(3) -0.012(2) -0.003(2) B3A 0.039(3) 0.048(3) 0.034(2) -0.008(2) -0.0024(19) -0.004(2) B4A 0.047(3) 0.041(3) 0.034(2) -0.011(2) -0.008(2) 0.002(2) B5A 0.044(3) 0.041(3) 0.056(3) 0.001(2) 0.009(2) 0.001(2) B6A 0.054(3) 0.044(3) 0.036(3) -0.003(2) 0.007(2) 0.007(2) B7A 0.043(3) 0.038(3) 0.036(2) -0.0040(19) -0.008(2) -0.006(2) B8A 0.035(3) 0.055(3) 0.045(3) -0.018(2) -0.007(2) -0.001(2) B9A 0.034(3) 0.040(3) 0.090(4) -0.008(3) 0.003(3) -0.001(2) B10A 0.035(3) 0.040(3) 0.046(3) -0.008(2) 0.001(2) -0.004(2) N1A 0.0373(18) 0.0370(18) 0.0396(18) -0.0122(15) -0.0035(14) -0.0026(14) C11A 0.044(2) 0.049(3) 0.060(3) -0.029(2) -0.011(2) 0.000(2) C12A 0.042(2) 0.052(3) 0.061(3) -0.026(2) -0.018(2) -0.002(2) C13A 0.039(2) 0.041(2) 0.057(3) -0.016(2) -0.006(2) 0.0003(19) C14A 0.052(3) 0.063(3) 0.058(3) -0.034(2) -0.013(2) 0.009(2) C15A 0.046(3) 0.055(3) 0.050(2) -0.027(2) -0.015(2) 0.008(2) O1A 0.0414(17) 0.059(2) 0.072(2) -0.0311(17) -0.0164(15) 0.0088(14) C16A 0.038(2) 0.050(3) 0.074(3) -0.020(2) -0.012(2) 0.001(2) C17A 0.048(3) 0.053(3) 0.060(3) -0.011(2) -0.011(2) 0.000(2) C18A 0.042(3) 0.055(3) 0.071(3) -0.015(2) -0.008(2) -0.003(2) C19A 0.043(3) 0.053(3) 0.058(3) -0.008(2) -0.005(2) -0.002(2) C20A 0.046(3) 0.066(3) 0.060(3) -0.012(2) -0.005(2) -0.006(2) C21A 0.051(3) 0.076(4) 0.069(3) -0.016(3) -0.014(2) 0.006(3) C22A 0.055(3) 0.129(6) 0.097(5) -0.037(4) -0.025(3) 0.007(4) S1B 0.0772(9) 0.0633(8) 0.0500(7) -0.0102(6) -0.0033(6) -0.0131(7) C1B 0.083(4) 0.081(4) 0.065(3) -0.015(3) -0.002(3) -0.028(3) C2B 0.084(4) 0.096(5) 0.075(4) -0.021(3) -0.011(3) 0.001(4) C3B 0.124(6) 0.089(5) 0.054(3) -0.017(3) -0.016(3) 0.011(4) C4B 0.147(7) 0.078(4) 0.056(3) 0.000(3) -0.002(4) 0.008(5) C5B 0.103(5) 0.067(4) 0.063(3) 0.000(3) 0.002(3) -0.017(3) C6B 0.173(8) 0.110(6) 0.069(4) -0.020(4) -0.012(5) 0.063(6) C7B 0.072(5) 0.120(7) 0.089(6) 0.025(5) -0.009(5) -0.015(5) C8B 0.073(5) 0.115(6) 0.102(5) 0.009(4) -0.018(4) -0.023(4) C9B 0.080(5) 0.117(6) 0.109(5) 0.006(5) -0.020(4) -0.029(5) C10B 0.069(6) 0.132(8) 0.104(7) 0.001(7) -0.020(5) -0.033(6) B1B 0.060(3) 0.062(3) 0.039(3) -0.009(2) -0.002(2) -0.017(3) B2B 0.066(4) 0.074(4) 0.040(3) -0.004(3) -0.001(3) -0.028(3) B3B 0.058(3) 0.084(4) 0.045(3) -0.023(3) -0.003(2) -0.017(3) B4B 0.065(4) 0.063(4) 0.046(3) -0.004(3) 0.007(3) -0.013(3) B5B 0.073(4) 0.069(4) 0.044(3) -0.016(3) -0.011(3) -0.003(3) B6B 0.078(4) 0.058(3) 0.040(3) -0.005(2) 0.004(3) -0.014(3) B7B 0.056(4) 0.079(4) 0.061(3) -0.021(3) 0.004(3) -0.023(3) B8B 0.069(4) 0.082(4) 0.044(3) -0.006(3) -0.011(3) -0.017(3) B9B 0.072(4) 0.058(3) 0.050(3) -0.007(3) -0.013(3) -0.017(3) B10B 0.069(4) 0.082(4) 0.043(3) -0.003(3) -0.008(3) -0.035(3) N1B 0.052(2) 0.072(3) 0.043(2) -0.0141(19) -0.0005(17) -0.017(2) C11B 0.058(3) 0.084(4) 0.051(3) -0.016(3) 0.004(2) -0.022(3) C12B 0.054(3) 0.088(4) 0.068(3) -0.006(3) -0.002(3) -0.024(3) C13B 0.063(4) 0.064(3) 0.086(4) -0.023(3) 0.017(3) -0.013(3) C14B 0.067(4) 0.100(5) 0.084(4) -0.049(4) 0.005(3) -0.021(3) C15B 0.073(4) 0.091(4) 0.056(3) -0.032(3) 0.004(3) -0.025(3) O1B 0.064(3) 0.097(3) 0.112(3) -0.041(3) -0.001(2) -0.012(2) C16B 0.081(4) 0.081(4) 0.097(5) -0.025(4) -0.004(4) -0.013(3) C17B 0.092(5) 0.080(4) 0.093(4) -0.036(4) -0.016(4) 0.002(3) C18B 0.081(4) 0.095(5) 0.091(4) -0.032(4) -0.011(3) -0.015(4) C19B 0.082(4) 0.075(4) 0.103(5) -0.043(4) 0.008(4) -0.015(3) C20B 0.087(4) 0.088(4) 0.075(4) -0.025(3) 0.001(3) -0.024(3) C21B 0.092(5) 0.099(5) 0.093(5) -0.039(4) -0.002(4) -0.002(4) C22B 0.102(6) 0.147(7) 0.094(5) -0.024(5) -0.023(4) -0.004(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; _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 C1A 1.805(5) . ? S1A C5A 1.806(5) . ? S1A B10A 1.860(5) . ? C1A C2A 1.545(6) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C2A C3A 1.523(6) . ? C2A H2AA 0.9900 . ? C2A H2AB 0.9900 . ? C3A C4A 1.505(6) . ? C3A C6A 1.535(6) . ? C3A H3AA 1.0000 . ? C4A C5A 1.511(6) . ? C4A H4AA 0.9900 . ? C4A H4AB 0.9900 . ? C5A H5AA 0.9900 . ? C5A H5AB 0.9900 . ? C6A C7A 1.491(7) . ? C6A H6AA 0.9900 . ? C6A H6AB 0.9900 . ? C7A C8A 1.582(8) . ? C7A H7AA 0.9900 . ? C7A H7AB 0.9900 . ? C8A C9A 1.401(9) . ? C8A H8AA 0.9900 . ? C8A H8AB 0.9900 . ? C9A C10A 1.547(8) . ? C9A H9AA 0.9900 . ? C9A H9AB 0.9900 . ? C10A H10A 0.9800 . ? C10A H10B 0.9800 . ? C10A H10C 0.9800 . ? B1A N1A 1.541(5) . ? B1A B5A 1.671(7) . ? B1A B4A 1.674(6) . ? B1A B2A 1.674(6) . ? B1A B3A 1.677(6) . ? B2A B9A 1.799(7) . ? B2A B8A 1.802(7) . ? B2A B3A 1.840(7) . ? B2A B5A 1.846(8) . ? B2A H2G 1.1200 . ? B3A B7A 1.794(7) . ? B3A B8A 1.797(6) . ? B3A B4A 1.845(6) . ? B3A H3G 1.1200 . ? B4A B6A 1.796(7) . ? B4A B7A 1.802(6) . ? B4A B5A 1.836(7) . ? B4A H4G 1.1200 . ? B5A B6A 1.803(7) . ? B5A B9A 1.808(8) . ? B5A H5G 1.1200 . ? B6A B10A 1.674(7) . ? B6A B9A 1.837(8) . ? B6A B7A 1.855(7) . ? B6A H6G 1.1200 . ? B7A B10A 1.667(7) . ? B7A B8A 1.834(7) . ? B7A H7G 1.1200 . ? B8A B10A 1.672(6) . ? B8A B9A 1.864(8) . ? B8A H8G 1.1200 . ? B9A B10A 1.674(7) . ? B9A H9G 1.1200 . ? N1A C11A 1.349(5) . ? N1A C15A 1.352(5) . ? C11A C12A 1.361(6) . ? C11A H11A 0.9500 . ? C12A C13A 1.388(6) . ? C12A H12A 0.9500 . ? C13A O1A 1.339(5) . ? C13A C14A 1.388(6) . ? C14A C15A 1.353(6) . ? C14A H14A 0.9500 . ? C15A H15A 0.9500 . ? O1A C16A 1.444(5) . ? C16A C17A 1.499(6) . ? C16A H16A 0.9900 . ? C16A H16B 0.9900 . ? C17A C18A 1.517(6) . ? C17A H17A 0.9900 . ? C17A H17B 0.9900 . ? C18A C19A 1.497(6) . ? C18A H18A 0.9900 . ? C18A H18B 0.9900 . ? C19A C20A 1.520(6) . ? C19A H19A 0.9900 . ? C19A H19B 0.9900 . ? C20A C21A 1.497(6) . ? C20A H20A 0.9900 . ? C20A H20B 0.9900 . ? C21A C22A 1.517(7) . ? C21A H21A 0.9900 . ? C21A H21B 0.9900 . ? C22A H22A 0.9800 . ? C22A H22B 0.9800 . ? C22A H22C 0.9800 . ? S1B C1B 1.787(6) . ? S1B C5B 1.817(5) . ? S1B B10B 1.841(7) . ? C1B C2B 1.524(8) . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C2B C3B 1.529(9) . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C3B C4B 1.495(10) . ? C3B C6B 1.528(9) . ? C3B H3BA 1.0000 . ? C4B C5B 1.510(8) . ? C4B H4BA 0.9900 . ? C4B H4BB 0.9900 . ? C5B H5BA 0.9900 . ? C5B H5BB 0.9900 . ? C6B C7B 1.510(3) . ? C6B C7C 1.511(3) . ? C6B H6BA 0.9902 . ? C6B H6BB 0.9902 . ? C7B C8B 1.513(3) . ? C7B H7BA 0.9900 . ? C7B H7BB 0.9900 . ? C8B C9B 1.509(3) . ? C8B H8BA 0.9900 . ? C8B H8BB 0.9900 . ? C9B C10B 1.512(3) . ? C9B H9BA 0.9900 . ? C9B H9BB 0.9900 . ? C10B H10D 0.9800 . ? C10B H10E 0.9800 . ? C10B H10F 0.9800 . ? C7C C8C 1.513(3) . ? C7C H7BA 0.9900 . ? C7C H7BB 0.9900 . ? C8C C9C 1.511(3) . ? C8C H8BA 0.9900 . ? C8C H8BB 0.9900 . ? C9C C10C 1.511(3) . ? C9C H9BA 0.9900 . ? C9C H9BB 0.9900 . ? C10C H10D 0.9800 . ? C10C H10E 0.9800 . ? C10C H10F 0.9800 . ? B1B N1B 1.533(6) . ? B1B B5B 1.658(7) . ? B1B B2B 1.6649 . ? B1B B3B 1.676(7) . ? B1B B4B 1.682(7) . ? B2B B8B 1.781(7) . ? B2B B9B 1.799(7) . ? B2B B3B 1.834(7) . ? B2B B5B 1.844(7) . ? B2B H2H 1.1200 . ? B3B B8B 1.787(9) . ? B3B B7B 1.804(8) . ? B3B B4B 1.858(8) . ? B3B H3H 1.1200 . ? B4B B7B 1.795(9) . ? B4B B6B 1.814(8) . ? B4B B5B 1.852(9) . ? B4B H4H 1.1200 . ? B5B B6B 1.790(9) . ? B5B B9B 1.801(8) . ? B5B H5H 1.1200 . ? B6B B10B 1.681(8) . ? B6B B9B 1.831(8) . ? B6B B7B 1.859(8) . ? B6B H6H 1.1200 . ? B7B B10B 1.709(9) . ? B7B B8B 1.847(9) . ? B7B H7H 1.1200 . ? B8B B10B 1.685(8) . ? B8B B9B 1.866(8) . ? B8B H8H 1.1200 . ? B9B B10B 1.659(8) . ? B9B H9H 1.1200 . ? N1B C11B 1.351(6) . ? N1B C15B 1.356(6) . ? C11B C12B 1.387(7) . ? C11B H11B 0.9500 . ? C12B C13B 1.400(8) . ? C12B H12B 0.9500 . ? C13B O1B 1.331(6) . ? C13B C14B 1.390(8) . ? C14B C15B 1.335(7) . ? C14B H14B 0.9500 . ? C15B H15B 0.9500 . ? O1B C16B 1.423(7) . ? C16B C17B 1.550(8) . ? C16B H16C 0.9900 . ? C16B H16D 0.9900 . ? C17B C18B 1.447(8) . ? C17B H17C 0.9900 . ? C17B H17D 0.9900 . ? C18B C19B 1.536(8) . ? C18B H18C 0.9900 . ? C18B H18D 0.9900 . ? C19B C20B 1.486(8) . ? C19B H19C 0.9900 . ? C19B H19D 0.9900 . ? C20B C21B 1.504(8) . ? C20B H20C 0.9900 . ? C20B H20D 0.9900 . ? C21B C22B 1.514(9) . ? C21B H21C 0.9900 . ? C21B H21D 0.9900 . ? C22B H22D 0.9800 . ? C22B H22E 0.9800 . ? C22B H22F 0.9800 . ? _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 C1A S1A C5A 97.9(2) . . ? C1A S1A B10A 105.2(2) . . ? C5A S1A B10A 108.1(2) . . ? C2A C1A S1A 109.5(3) . . ? C2A C1A H1AA 109.8 . . ? S1A C1A H1AA 109.8 . . ? C2A C1A H1AB 109.8 . . ? S1A C1A H1AB 109.8 . . ? H1AA C1A H1AB 108.2 . . ? C3A C2A C1A 113.9(4) . . ? C3A C2A H2AA 108.8 . . ? C1A C2A H2AA 108.8 . . ? C3A C2A H2AB 108.8 . . ? C1A C2A H2AB 108.8 . . ? H2AA C2A H2AB 107.7 . . ? C4A C3A C2A 112.7(4) . . ? C4A C3A C6A 109.9(4) . . ? C2A C3A C6A 111.2(4) . . ? C4A C3A H3AA 107.6 . . ? C2A C3A H3AA 107.6 . . ? C6A C3A H3AA 107.6 . . ? C3A C4A C5A 114.1(4) . . ? C3A C4A H4AA 108.7 . . ? C5A C4A H4AA 108.7 . . ? C3A C4A H4AB 108.7 . . ? C5A C4A H4AB 108.7 . . ? H4AA C4A H4AB 107.6 . . ? C4A C5A S1A 108.3(3) . . ? C4A C5A H5AA 110.0 . . ? S1A C5A H5AA 110.0 . . ? C4A C5A H5AB 110.0 . . ? S1A C5A H5AB 110.0 . . ? H5AA C5A H5AB 108.4 . . ? C7A C6A C3A 116.2(4) . . ? C7A C6A H6AA 108.2 . . ? C3A C6A H6AA 108.2 . . ? C7A C6A H6AB 108.2 . . ? C3A C6A H6AB 108.2 . . ? H6AA C6A H6AB 107.4 . . ? C6A C7A C8A 112.8(5) . . ? C6A C7A H7AA 109.0 . . ? C8A C7A H7AA 109.0 . . ? C6A C7A H7AB 109.0 . . ? C8A C7A H7AB 109.0 . . ? H7AA C7A H7AB 107.8 . . ? C9A C8A C7A 115.2(7) . . ? C9A C8A H8AA 108.5 . . ? C7A C8A H8AA 108.5 . . ? C9A C8A H8AB 108.5 . . ? C7A C8A H8AB 108.5 . . ? H8AA C8A H8AB 107.5 . . ? C8A C9A C10A 111.1(7) . . ? C8A C9A H9AA 109.4 . . ? C10A C9A H9AA 109.4 . . ? C8A C9A H9AB 109.4 . . ? C10A C9A H9AB 109.4 . . ? H9AA C9A H9AB 108.0 . . ? C9A C10A H10A 109.5 . . ? C9A C10A H10B 109.5 . . ? H10A C10A H10B 109.5 . . ? C9A C10A H10C 109.5 . . ? H10A C10A H10C 109.5 . . ? H10B C10A H10C 109.5 . . ? N1A B1A B5A 130.4(4) . . ? N1A B1A B4A 129.9(4) . . ? B5A B1A B4A 66.6(3) . . ? N1A B1A B2A 128.3(3) . . ? B5A B1A B2A 67.0(3) . . ? B4A B1A B2A 101.8(3) . . ? N1A B1A B3A 127.0(4) . . ? B5A B1A B3A 102.6(3) . . ? B4A B1A B3A 66.8(3) . . ? B2A B1A B3A 66.6(3) . . ? B1A B2A B9A 111.1(4) . . ? B1A B2A B8A 111.2(4) . . ? B9A B2A B8A 62.3(3) . . ? B1A B2A B3A 56.8(3) . . ? B9A B2A B3A 102.7(3) . . ? B8A B2A B3A 59.1(3) . . ? B1A B2A B5A 56.4(3) . . ? B9A B2A B5A 59.4(3) . . ? B8A B2A B5A 103.1(3) . . ? B3A B2A B5A 90.3(3) . . ? B1A B2A H2G 119.5 . . ? B9A B2A H2G 119.9 . . ? B8A B2A H2G 119.8 . . ? B3A B2A H2G 131.0 . . ? B5A B2A H2G 130.9 . . ? B1A B3A B7A 111.1(3) . . ? B1A B3A B8A 111.3(4) . . ? B7A B3A B8A 61.4(3) . . ? B1A B3A B2A 56.6(3) . . ? B7A B3A B2A 102.0(3) . . ? B8A B3A B2A 59.4(3) . . ? B1A B3A B4A 56.5(2) . . ? B7A B3A B4A 59.3(2) . . ? B8A B3A B4A 102.3(3) . . ? B2A B3A B4A 89.6(3) . . ? B1A B3A H3G 119.4 . . ? B7A B3A H3G 120.3 . . ? B8A B3A H3G 120.1 . . ? B2A B3A H3G 131.3 . . ? B4A B3A H3G 131.3 . . ? B1A B4A B6A 111.2(4) . . ? B1A B4A B7A 110.8(3) . . ? B6A B4A B7A 62.1(3) . . ? B1A B4A B5A 56.6(3) . . ? B6A B4A B5A 59.5(3) . . ? B7A B4A B5A 102.9(3) . . ? B1A B4A B3A 56.7(3) . . ? B6A B4A B3A 102.5(3) . . ? B7A B4A B3A 58.9(2) . . ? B5A B4A B3A 90.4(3) . . ? B1A B4A H4G 119.6 . . ? B6A B4A H4G 119.9 . . ? B7A B4A H4G 120.1 . . ? B5A B4A H4G 130.7 . . ? B3A B4A H4G 131.1 . . ? B1A B5A B6A 110.9(4) . . ? B1A B5A B9A 110.8(4) . . ? B6A B5A B9A 61.2(3) . . ? B1A B5A B4A 56.8(3) . . ? B6A B5A B4A 59.1(3) . . ? B9A B5A B4A 101.8(3) . . ? B1A B5A B2A 56.6(3) . . ? B6A B5A B2A 101.6(3) . . ? B9A B5A B2A 59.0(3) . . ? B4A B5A B2A 89.7(3) . . ? B1A B5A H5G 119.4 . . ? B6A B5A H5G 120.6 . . ? B9A B5A H5G 120.6 . . ? B4A B5A H5G 131.2 . . ? B2A B5A H5G 131.4 . . ? B10A B6A B4A 110.4(3) . . ? B10A B6A B5A 111.1(4) . . ? B4A B6A B5A 61.3(3) . . ? B10A B6A B9A 56.7(3) . . ? B4A B6A B9A 102.3(3) . . ? B5A B6A B9A 59.5(3) . . ? B10A B6A B7A 56.1(3) . . ? B4A B6A B7A 59.1(3) . . ? B5A B6A B7A 102.1(3) . . ? B9A B6A B7A 89.9(3) . . ? B10A B6A H6G 119.7 . . ? B4A B6A H6G 120.5 . . ? B5A B6A H6G 120.2 . . ? B9A B6A H6G 130.8 . . ? B7A B6A H6G 131.3 . . ? B10A B7A B3A 111.1(3) . . ? B10A B7A B4A 110.4(3) . . ? B3A B7A B4A 61.7(2) . . ? B10A B7A B8A 56.8(3) . . ? B3A B7A B8A 59.4(3) . . ? B4A B7A B8A 102.5(3) . . ? B10A B7A B6A 56.5(3) . . ? B3A B7A B6A 102.2(3) . . ? B4A B7A B6A 58.8(3) . . ? B8A B7A B6A 90.3(3) . . ? B10A B7A H7G 119.6 . . ? B3A B7A H7G 120.1 . . ? B4A B7A H7G 120.5 . . ? B8A B7A H7G 130.7 . . ? B6A B7A H7G 131.2 . . ? B10A B8A B3A 110.7(3) . . ? B10A B8A B2A 110.1(4) . . ? B3A B8A B2A 61.5(3) . . ? B10A B8A B7A 56.6(3) . . ? B3A B8A B7A 59.2(3) . . ? B2A B8A B7A 101.9(3) . . ? B10A B8A B9A 56.2(3) . . ? B3A B8A B9A 101.8(3) . . ? B2A B8A B9A 58.8(3) . . ? B7A B8A B9A 89.7(3) . . ? B10A B8A H8G 119.9 . . ? B3A B8A H8G 120.4 . . ? B2A B8A H8G 120.7 . . ? B7A B8A H8G 131.1 . . ? B9A B8A H8G 131.4 . . ? B10A B9A B2A 110.1(4) . . ? B10A B9A B5A 110.9(4) . . ? B2A B9A B5A 61.6(3) . . ? B10A B9A B6A 56.7(3) . . ? B2A B9A B6A 102.1(3) . . ? B5A B9A B6A 59.3(3) . . ? B10A B9A B8A 56.1(3) . . ? B2A B9A B8A 58.9(3) . . ? B5A B9A B8A 102.1(3) . . ? B6A B9A B8A 90.0(3) . . ? B10A B9A H9G 119.8 . . ? B2A B9A H9G 120.6 . . ? B5A B9A H9G 120.2 . . ? B6A B9A H9G 130.9 . . ? B8A B9A H9G 131.3 . . ? B7A B10A B8A 66.6(3) . . ? B7A B10A B6A 67.4(3) . . ? B8A B10A B6A 102.9(3) . . ? B7A B10A B9A 102.7(3) . . ? B8A B10A B9A 67.7(3) . . ? B6A B10A B9A 66.5(3) . . ? B7A B10A S1A 124.2(3) . . ? B8A B10A S1A 125.2(3) . . ? B6A B10A S1A 131.6(3) . . ? B9A B10A S1A 133.0(3) . . ? C11A N1A C15A 117.4(3) . . ? C11A N1A B1A 121.7(3) . . ? C15A N1A B1A 120.8(3) . . ? N1A C11A C12A 122.7(4) . . ? N1A C11A H11A 118.7 . . ? C12A C11A H11A 118.7 . . ? C11A C12A C13A 119.7(4) . . ? C11A C12A H12A 120.2 . . ? C13A C12A H12A 120.2 . . ? O1A C13A C14A 116.6(4) . . ? O1A C13A C12A 125.8(4) . . ? C14A C13A C12A 117.5(4) . . ? C15A C14A C13A 120.0(4) . . ? C15A C14A H14A 120.0 . . ? C13A C14A H14A 120.0 . . ? N1A C15A C14A 122.6(4) . . ? N1A C15A H15A 118.7 . . ? C14A C15A H15A 118.7 . . ? C13A O1A C16A 118.5(3) . . ? O1A C16A C17A 108.3(4) . . ? O1A C16A H16A 110.0 . . ? C17A C16A H16A 110.0 . . ? O1A C16A H16B 110.0 . . ? C17A C16A H16B 110.0 . . ? H16A C16A H16B 108.4 . . ? C16A C17A C18A 111.3(4) . . ? C16A C17A H17A 109.4 . . ? C18A C17A H17A 109.4 . . ? C16A C17A H17B 109.4 . . ? C18A C17A H17B 109.4 . . ? H17A C17A H17B 108.0 . . ? C19A C18A C17A 115.6(4) . . ? C19A C18A H18A 108.4 . . ? C17A C18A H18A 108.4 . . ? C19A C18A H18B 108.4 . . ? C17A C18A H18B 108.4 . . ? H18A C18A H18B 107.4 . . ? C18A C19A C20A 111.9(4) . . ? C18A C19A H19A 109.2 . . ? C20A C19A H19A 109.2 . . ? C18A C19A H19B 109.2 . . ? C20A C19A H19B 109.2 . . ? H19A C19A H19B 107.9 . . ? C21A C20A C19A 115.9(4) . . ? C21A C20A H20A 108.3 . . ? C19A C20A H20A 108.3 . . ? C21A C20A H20B 108.3 . . ? C19A C20A H20B 108.3 . . ? H20A C20A H20B 107.4 . . ? C20A C21A C22A 112.0(5) . . ? C20A C21A H21A 109.2 . . ? C22A C21A H21A 109.2 . . ? C20A C21A H21B 109.2 . . ? C22A C21A H21B 109.2 . . ? H21A C21A H21B 107.9 . . ? C21A C22A H22A 109.5 . . ? C21A C22A H22B 109.5 . . ? H22A C22A H22B 109.5 . . ? C21A C22A H22C 109.5 . . ? H22A C22A H22C 109.5 . . ? H22B C22A H22C 109.5 . . ? C1B S1B C5B 98.6(3) . . ? C1B S1B B10B 107.4(3) . . ? C5B S1B B10B 102.1(3) . . ? C2B C1B S1B 109.7(4) . . ? C2B C1B H1BA 109.7 . . ? S1B C1B H1BA 109.7 . . ? C2B C1B H1BB 109.7 . . ? S1B C1B H1BB 109.7 . . ? H1BA C1B H1BB 108.2 . . ? C1B C2B C3B 114.6(5) . . ? C1B C2B H2BA 108.6 . . ? C3B C2B H2BA 108.6 . . ? C1B C2B H2BB 108.6 . . ? C3B C2B H2BB 108.6 . . ? H2BA C2B H2BB 107.6 . . ? C4B C3B C6B 112.7(6) . . ? C4B C3B C2B 111.0(5) . . ? C6B C3B C2B 111.4(6) . . ? C4B C3B H3BA 107.2 . . ? C6B C3B H3BA 107.2 . . ? C2B C3B H3BA 107.2 . . ? C3B C4B C5B 115.2(6) . . ? C3B C4B H4BA 108.5 . . ? C5B C4B H4BA 108.5 . . ? C3B C4B H4BB 108.5 . . ? C5B C4B H4BB 108.5 . . ? H4BA C4B H4BB 107.5 . . ? C4B C5B S1B 109.6(4) . . ? C4B C5B H5BA 109.8 . . ? S1B C5B H5BA 109.8 . . ? C4B C5B H5BB 109.8 . . ? S1B C5B H5BB 109.8 . . ? H5BA C5B H5BB 108.2 . . ? C7B C6B C7C 5.2(19) . . ? C7B C6B C3B 115.8(6) . . ? C7C C6B C3B 120.1(10) . . ? C7B C6B H6BA 107.9 . . ? C7C C6B H6BA 103.2 . . ? C3B C6B H6BA 108.4 . . ? C7B C6B H6BB 107.7 . . ? C7C C6B H6BB 107.7 . . ? C3B C6B H6BB 109.4 . . ? H6BA C6B H6BB 107.4 . . ? C6B C7B C8B 123.8(10) . . ? C6B C7B H7BA 106.4 . . ? C8B C7B H7BA 106.4 . . ? C6B C7B H7BB 106.4 . . ? C8B C7B H7BB 106.4 . . ? H7BA C7B H7BB 106.4 . . ? C9B C8B C7B 112.6(10) . . ? C9B C8B H8BA 109.1 . . ? C7B C8B H8BA 109.1 . . ? C9B C8B H8BB 109.1 . . ? C7B C8B H8BB 109.1 . . ? H8BA C8B H8BB 107.8 . . ? C8B C9B C10B 116.0(10) . . ? C8B C9B H9BA 108.3 . . ? C10B C9B H9BA 108.3 . . ? C8B C9B H9BB 108.3 . . ? C10B C9B H9BB 108.3 . . ? H9BA C9B H9BB 107.4 . . ? C6B C7C C8C 87.7(11) . . ? C6B C7C H7BA 114.0 . . ? C8C C7C H7BA 114.0 . . ? C6B C7C H7BB 114.0 . . ? C8C C7C H7BB 114.0 . . ? H7BA C7C H7BB 111.2 . . ? C9C C8C C7C 97.4(12) . . ? C9C C8C H8BA 112.3 . . ? C7C C8C H8BA 112.3 . . ? C9C C8C H8BB 112.3 . . ? C7C C8C H8BB 112.3 . . ? H8BA C8C H8BB 109.9 . . ? C10C C9C C8C 120.5(14) . . ? C10C C9C H9BA 107.2 . . ? C8C C9C H9BA 107.2 . . ? C10C C9C H9BB 107.2 . . ? C8C C9C H9BB 107.2 . . ? H9BA C9C H9BB 106.8 . . ? C9C C10C H10D 109.5 . . ? C9C C10C H10E 109.5 . . ? H10D C10C H10E 109.5 . . ? C9C C10C H10F 109.5 . . ? H10D C10C H10F 109.5 . . ? H10E C10C H10F 109.5 . . ? N1B B1B B5B 126.5(3) . . ? N1B B1B B2B 127.6(2) . . ? B5B B1B B2B 67.4(2) . . ? N1B B1B B3B 130.4(3) . . ? B5B B1B B3B 103.1(4) . . ? B2B B1B B3B 66.6(3) . . ? N1B B1B B4B 129.7(4) . . ? B5B B1B B4B 67.3(3) . . ? B2B B1B B4B 102.7(3) . . ? B3B B1B B4B 67.2(3) . . ? B1B B2B B8B 111.2(3) . . ? B1B B2B B9B 110.8(2) . . ? B8B B2B B9B 62.8(3) . . ? B1B B2B B3B 57.0(2) . . ? B8B B2B B3B 59.2(3) . . ? B9B B2B B3B 103.4(3) . . ? B1B B2B B5B 56.1(2) . . ? B8B B2B B5B 103.0(3) . . ? B9B B2B B5B 59.2(3) . . ? B3B B2B B5B 90.4(3) . . ? B1B B2B H2H 119.7 . . ? B8B B2B H2H 119.6 . . ? B9B B2B H2H 119.7 . . ? B3B B2B H2H 130.6 . . ? B5B B2B H2H 131.1 . . ? B1B B3B B8B 110.4(4) . . ? B1B B3B B7B 110.1(4) . . ? B8B B3B B7B 61.9(3) . . ? B1B B3B B2B 56.4(2) . . ? B8B B3B B2B 58.9(3) . . ? B7B B3B B2B 101.9(4) . . ? B1B B3B B4B 56.6(3) . . ? B8B B3B B4B 102.3(4) . . ? B7B B3B B4B 58.7(3) . . ? B2B B3B B4B 90.1(3) . . ? B1B B3B H3H 119.9 . . ? B8B B3B H3H 120.2 . . ? B7B B3B H3H 120.6 . . ? B2B B3B H3H 131.2 . . ? B4B B3B H3H 131.0 . . ? B1B B4B B7B 110.3(4) . . ? B1B B4B B6B 109.3(4) . . ? B7B B4B B6B 62.0(3) . . ? B1B B4B B5B 55.7(3) . . ? B7B B4B B5B 102.1(4) . . ? B6B B4B B5B 58.4(3) . . ? B1B B4B B3B 56.3(3) . . ? B7B B4B B3B 59.2(3) . . ? B6B B4B B3B 101.8(4) . . ? B5B B4B B3B 89.5(4) . . ? B1B B4B H4H 120.5 . . ? B7B B4B H4H 120.1 . . ? B6B B4B H4H 120.8 . . ? B5B B4B H4H 131.6 . . ? B3B B4B H4H 131.2 . . ? B1B B5B B6B 111.5(4) . . ? B1B B5B B9B 111.1(4) . . ? B6B B5B B9B 61.3(3) . . ? B1B B5B B2B 56.5(2) . . ? B6B B5B B2B 101.9(4) . . ? B9B B5B B2B 59.2(3) . . ? B1B B5B B4B 56.9(3) . . ? B6B B5B B4B 59.7(3) . . ? B9B B5B B4B 102.7(4) . . ? B2B B5B B4B 90.0(3) . . ? B1B B5B H5H 119.2 . . ? B6B B5B H5H 120.2 . . ? B9B B5B H5H 120.2 . . ? B2B B5B H5H 131.5 . . ? B4B B5B H5H 130.7 . . ? B10B B6B B5B 110.9(4) . . ? B10B B6B B4B 111.1(4) . . ? B5B B6B B4B 61.8(3) . . ? B10B B6B B9B 56.2(3) . . ? B5B B6B B9B 59.6(3) . . ? B4B B6B B9B 103.0(4) . . ? B10B B6B B7B 57.5(3) . . ? B5B B6B B7B 102.0(4) . . ? B4B B6B B7B 58.5(3) . . ? B9B B6B B7B 90.6(4) . . ? B10B B6B H6H 119.4 . . ? B5B B6B H6H 120.3 . . ? B4B B6B H6H 120.2 . . ? B9B B6B H6H 130.6 . . ? B7B B6B H6H 131.1 . . ? B10B B7B B4B 110.7(4) . . ? B10B B7B B3B 110.0(4) . . ? B4B B7B B3B 62.1(3) . . ? B10B B7B B8B 56.4(3) . . ? B4B B7B B8B 102.5(4) . . ? B3B B7B B8B 58.6(3) . . ? B10B B7B B6B 56.0(3) . . ? B4B B7B B6B 59.5(3) . . ? B3B B7B B6B 102.2(4) . . ? B8B B7B B6B 89.7(4) . . ? B10B B7B H7H 120.1 . . ? B4B B7B H7H 119.8 . . ? B3B B7B H7H 120.5 . . ? B8B B7B H7H 131.3 . . ? B6B B7B H7H 131.2 . . ? B10B B8B B2B 110.1(4) . . ? B10B B8B B3B 112.1(4) . . ? B2B B8B B3B 61.9(3) . . ? B10B B8B B7B 57.7(3) . . ? B2B B8B B7B 102.3(4) . . ? B3B B8B B7B 59.5(3) . . ? B10B B8B B9B 55.4(3) . . ? B2B B8B B9B 59.1(3) . . ? B3B B8B B9B 102.6(4) . . ? B7B B8B B9B 89.8(4) . . ? B10B B8B H8H 119.5 . . ? B2B B8B H8H 120.6 . . ? B3B B8B H8H 119.5 . . ? B7B B8B H8H 130.7 . . ? B9B B8B H8H 131.6 . . ? B10B B9B B2B 110.4(4) . . ? B10B B9B B5B 111.4(5) . . ? B2B B9B B5B 61.6(3) . . ? B10B B9B B6B 57.4(3) . . ? B2B B9B B6B 102.0(4) . . ? B5B B9B B6B 59.0(3) . . ? B10B B9B B8B 56.7(3) . . ? B2B B9B B8B 58.1(3) . . ? B5B B9B B8B 101.4(4) . . ? B6B B9B B8B 89.9(4) . . ? B10B B9B H9H 119.1 . . ? B2B B9B H9H 120.8 . . ? B5B B9B H9H 120.4 . . ? B6B B9B H9H 130.8 . . ? B8B B9B H9H 131.8 . . ? B9B B10B B6B 66.5(4) . . ? B9B B10B B8B 67.8(4) . . ? B6B B10B B8B 101.8(5) . . ? B9B B10B B7B 102.2(5) . . ? B6B B10B B7B 66.5(4) . . ? B8B B10B B7B 65.9(4) . . ? B9B B10B S1B 126.0(4) . . ? B6B B10B S1B 127.4(4) . . ? B8B B10B S1B 130.7(4) . . ? B7B B10B S1B 131.7(4) . . ? C11B N1B C15B 118.7(4) . . ? C11B N1B B1B 120.7(4) . . ? C15B N1B B1B 120.6(4) . . ? N1B C11B C12B 121.6(5) . . ? N1B C11B H11B 119.2 . . ? C12B C11B H11B 119.2 . . ? C11B C12B C13B 118.4(5) . . ? C11B C12B H12B 120.8 . . ? C13B C12B H12B 120.8 . . ? O1B C13B C14B 115.6(5) . . ? O1B C13B C12B 125.7(6) . . ? C14B C13B C12B 118.7(5) . . ? C15B C14B C13B 119.9(5) . . ? C15B C14B H14B 120.0 . . ? C13B C14B H14B 120.0 . . ? C14B C15B N1B 122.7(5) . . ? C14B C15B H15B 118.6 . . ? N1B C15B H15B 118.6 . . ? C13B O1B C16B 118.1(5) . . ? O1B C16B C17B 106.3(5) . . ? O1B C16B H16C 110.5 . . ? C17B C16B H16C 110.5 . . ? O1B C16B H16D 110.5 . . ? C17B C16B H16D 110.5 . . ? H16C C16B H16D 108.7 . . ? C18B C17B C16B 112.6(5) . . ? C18B C17B H17C 109.1 . . ? C16B C17B H17C 109.1 . . ? C18B C17B H17D 109.1 . . ? C16B C17B H17D 109.1 . . ? H17C C17B H17D 107.8 . . ? C17B C18B C19B 112.6(5) . . ? C17B C18B H18C 109.1 . . ? C19B C18B H18C 109.1 . . ? C17B C18B H18D 109.1 . . ? C19B C18B H18D 109.1 . . ? H18C C18B H18D 107.8 . . ? C20B C19B C18B 113.1(5) . . ? C20B C19B H19C 109.0 . . ? C18B C19B H19C 109.0 . . ? C20B C19B H19D 109.0 . . ? C18B C19B H19D 109.0 . . ? H19C C19B H19D 107.8 . . ? C19B C20B C21B 113.9(5) . . ? C19B C20B H20C 108.8 . . ? C21B C20B H20C 108.8 . . ? C19B C20B H20D 108.8 . . ? C21B C20B H20D 108.8 . . ? H20C C20B H20D 107.7 . . ? C20B C21B C22B 113.1(6) . . ? C20B C21B H21C 109.0 . . ? C22B C21B H21C 109.0 . . ? C20B C21B H21D 109.0 . . ? C22B C21B H21D 109.0 . . ? H21C C21B H21D 107.8 . . ? C21B C22B H22D 109.5 . . ? C21B C22B H22E 109.5 . . ? H22D C22B H22E 109.5 . . ? C21B C22B H22F 109.5 . . ? H22D C22B H22F 109.5 . . ? H22E C22B H22F 109.5 . . ? _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 C5A S1A C1A C2A 58.8(4) . . . . ? B10A S1A C1A C2A 170.1(3) . . . . ? S1A C1A C2A C3A -60.0(5) . . . . ? C1A C2A C3A C4A 55.8(5) . . . . ? C1A C2A C3A C6A 179.8(4) . . . . ? C2A C3A C4A C5A -59.1(5) . . . . ? C6A C3A C4A C5A 176.3(4) . . . . ? C3A C4A C5A S1A 65.2(5) . . . . ? C1A S1A C5A C4A -61.0(4) . . . . ? B10A S1A C5A C4A -169.9(3) . . . . ? C4A C3A C6A C7A -171.5(5) . . . . ? C2A C3A C6A C7A 63.1(6) . . . . ? C3A C6A C7A C8A -175.2(5) . . . . ? C6A C7A C8A C9A -70.4(8) . . . . ? C7A C8A C9A C10A -176.5(5) . . . . ? N1A B1A B2A B9A -148.7(4) . . . . ? B5A B1A B2A B9A -24.5(4) . . . . ? B4A B1A B2A B9A 33.5(5) . . . . ? B3A B1A B2A B9A 91.7(4) . . . . ? N1A B1A B2A B8A 143.9(4) . . . . ? B5A B1A B2A B8A -91.9(4) . . . . ? B4A B1A B2A B8A -33.9(5) . . . . ? B3A B1A B2A B8A 24.3(3) . . . . ? N1A B1A B2A B3A 119.6(5) . . . . ? B5A B1A B2A B3A -116.2(3) . . . . ? B4A B1A B2A B3A -58.2(3) . . . . ? N1A B1A B2A B5A -124.2(5) . . . . ? B4A B1A B2A B5A 58.0(3) . . . . ? B3A B1A B2A B5A 116.2(3) . . . . ? N1A B1A B3A B7A 147.9(4) . . . . ? B5A B1A B3A B7A -33.0(4) . . . . ? B4A B1A B3A B7A 24.5(3) . . . . ? B2A B1A B3A B7A -90.8(4) . . . . ? N1A B1A B3A B8A -145.6(4) . . . . ? B5A B1A B3A B8A 33.5(4) . . . . ? B4A B1A B3A B8A 90.9(4) . . . . ? B2A B1A B3A B8A -24.3(3) . . . . ? N1A B1A B3A B2A -121.3(5) . . . . ? B5A B1A B3A B2A 57.8(3) . . . . ? B4A B1A B3A B2A 115.2(3) . . . . ? N1A B1A B3A B4A 123.5(5) . . . . ? B5A B1A B3A B4A -57.4(3) . . . . ? B2A B1A B3A B4A -115.2(3) . . . . ? B9A B2A B3A B1A -107.1(4) . . . . ? B8A B2A B3A B1A -153.5(4) . . . . ? B5A B2A B3A B1A -48.4(3) . . . . ? B1A B2A B3A B7A 107.4(3) . . . . ? B9A B2A B3A B7A 0.4(4) . . . . ? B8A B2A B3A B7A -46.0(3) . . . . ? B5A B2A B3A B7A 59.1(3) . . . . ? B1A B2A B3A B8A 153.5(4) . . . . ? B9A B2A B3A B8A 46.4(3) . . . . ? B5A B2A B3A B8A 105.1(3) . . . . ? B1A B2A B3A B4A 49.0(3) . . . . ? B9A B2A B3A B4A -58.1(4) . . . . ? B8A B2A B3A B4A -104.5(3) . . . . ? B5A B2A B3A B4A 0.6(3) . . . . ? N1A B1A B4A B6A 149.0(4) . . . . ? B5A B1A B4A B6A 25.0(3) . . . . ? B2A B1A B4A B6A -33.3(4) . . . . ? B3A B1A B4A B6A -91.3(4) . . . . ? N1A B1A B4A B7A -144.0(4) . . . . ? B5A B1A B4A B7A 92.0(4) . . . . ? B2A B1A B4A B7A 33.7(5) . . . . ? B3A B1A B4A B7A -24.3(3) . . . . ? N1A B1A B4A B5A 124.0(5) . . . . ? B2A B1A B4A B5A -58.3(3) . . . . ? B3A B1A B4A B5A -116.3(3) . . . . ? N1A B1A B4A B3A -119.7(5) . . . . ? B5A B1A B4A B3A 116.3(3) . . . . ? B2A B1A B4A B3A 58.0(3) . . . . ? B7A B3A B4A B1A -153.3(4) . . . . ? B8A B3A B4A B1A -107.5(4) . . . . ? B2A B3A B4A B1A -49.0(3) . . . . ? B1A B3A B4A B6A 107.3(4) . . . . ? B7A B3A B4A B6A -46.0(3) . . . . ? B8A B3A B4A B6A -0.2(4) . . . . ? B2A B3A B4A B6A 58.2(3) . . . . ? B1A B3A B4A B7A 153.3(4) . . . . ? B8A B3A B4A B7A 45.8(3) . . . . ? B2A B3A B4A B7A 104.3(3) . . . . ? B1A B3A B4A B5A 48.5(3) . . . . ? B7A B3A B4A B5A -104.8(3) . . . . ? B8A B3A B4A B5A -59.1(3) . . . . ? B2A B3A B4A B5A -0.6(3) . . . . ? N1A B1A B5A B6A -148.2(4) . . . . ? B4A B1A B5A B6A -24.8(4) . . . . ? B2A B1A B5A B6A 90.3(4) . . . . ? B3A B1A B5A B6A 32.8(5) . . . . ? N1A B1A B5A B9A 145.9(4) . . . . ? B4A B1A B5A B9A -90.8(4) . . . . ? B2A B1A B5A B9A 24.4(4) . . . . ? B3A B1A B5A B9A -33.2(4) . . . . ? N1A B1A B5A B4A -123.3(5) . . . . ? B2A B1A B5A B4A 115.2(3) . . . . ? B3A B1A B5A B4A 57.6(3) . . . . ? N1A B1A B5A B2A 121.5(5) . . . . ? B4A B1A B5A B2A -115.2(3) . . . . ? B3A B1A B5A B2A -57.6(3) . . . . ? B6A B4A B5A B1A -152.8(4) . . . . ? B7A B4A B5A B1A -106.6(3) . . . . ? B3A B4A B5A B1A -48.5(3) . . . . ? B1A B4A B5A B6A 152.8(4) . . . . ? B7A B4A B5A B6A 46.2(3) . . . . ? B3A B4A B5A B6A 104.3(3) . . . . ? B1A B4A B5A B9A 107.2(4) . . . . ? B6A B4A B5A B9A -45.6(3) . . . . ? B7A B4A B5A B9A 0.6(4) . . . . ? B3A B4A B5A B9A 58.7(3) . . . . ? B1A B4A B5A B2A 49.1(3) . . . . ? B6A B4A B5A B2A -103.8(3) . . . . ? B7A B4A B5A B2A -57.5(3) . . . . ? B3A B4A B5A B2A 0.6(3) . . . . ? B9A B2A B5A B1A 153.3(4) . . . . ? B8A B2A B5A B1A 106.9(4) . . . . ? B3A B2A B5A B1A 48.6(3) . . . . ? B1A B2A B5A B6A -107.5(4) . . . . ? B9A B2A B5A B6A 45.7(3) . . . . ? B8A B2A B5A B6A -0.6(4) . . . . ? B3A B2A B5A B6A -58.9(4) . . . . ? B1A B2A B5A B9A -153.3(4) . . . . ? B8A B2A B5A B9A -46.3(3) . . . . ? B3A B2A B5A B9A -104.6(3) . . . . ? B1A B2A B5A B4A -49.2(3) . . . . ? B9A B2A B5A B4A 104.0(3) . . . . ? B8A B2A B5A B4A 57.7(3) . . . . ? B3A B2A B5A B4A -0.6(3) . . . . ? B1A B4A B6A B10A 79.4(4) . . . . ? B7A B4A B6A B10A -23.6(3) . . . . ? B5A B4A B6A B10A 103.6(4) . . . . ? B3A B4A B6A B10A 20.6(4) . . . . ? B1A B4A B6A B5A -24.2(3) . . . . ? B7A B4A B6A B5A -127.2(3) . . . . ? B3A B4A B6A B5A -83.0(3) . . . . ? B1A B4A B6A B9A 20.6(4) . . . . ? B7A B4A B6A B9A -82.5(3) . . . . ? B5A B4A B6A B9A 44.7(3) . . . . ? B3A B4A B6A B9A -38.2(4) . . . . ? B1A B4A B6A B7A 103.0(4) . . . . ? B5A B4A B6A B7A 127.2(3) . . . . ? B3A B4A B6A B7A 44.2(3) . . . . ? B1A B5A B6A B10A -78.3(5) . . . . ? B9A B5A B6A B10A 24.6(4) . . . . ? B4A B5A B6A B10A -102.5(4) . . . . ? B2A B5A B6A B10A -19.9(5) . . . . ? B1A B5A B6A B4A 24.1(3) . . . . ? B9A B5A B6A B4A 127.1(4) . . . . ? B2A B5A B6A B4A 82.6(3) . . . . ? B1A B5A B6A B9A -102.9(4) . . . . ? B4A B5A B6A B9A -127.1(4) . . . . ? B2A B5A B6A B9A -44.5(3) . . . . ? B1A B5A B6A B7A -20.2(5) . . . . ? B9A B5A B6A B7A 82.7(3) . . . . ? B4A B5A B6A B7A -44.4(3) . . . . ? B2A B5A B6A B7A 38.2(4) . . . . ? B1A B3A B7A B10A 78.9(4) . . . . ? B8A B3A B7A B10A -24.5(3) . . . . ? B2A B3A B7A B10A 20.3(4) . . . . ? B4A B3A B7A B10A 102.6(4) . . . . ? B1A B3A B7A B4A -23.7(3) . . . . ? B8A B3A B7A B4A -127.1(3) . . . . ? B2A B3A B7A B4A -82.3(3) . . . . ? B1A B3A B7A B8A 103.4(4) . . . . ? B2A B3A B7A B8A 44.9(3) . . . . ? B4A B3A B7A B8A 127.1(3) . . . . ? B1A B3A B7A B6A 20.4(4) . . . . ? B8A B3A B7A B6A -83.0(3) . . . . ? B2A B3A B7A B6A -38.2(4) . . . . ? B4A B3A B7A B6A 44.1(3) . . . . ? B1A B4A B7A B10A -79.9(4) . . . . ? B6A B4A B7A B10A 23.8(3) . . . . ? B5A B4A B7A B10A -21.0(4) . . . . ? B3A B4A B7A B10A -103.6(4) . . . . ? B1A B4A B7A B3A 23.7(3) . . . . ? B6A B4A B7A B3A 127.3(3) . . . . ? B5A B4A B7A B3A 82.6(3) . . . . ? B1A B4A B7A B8A -21.0(4) . . . . ? B6A B4A B7A B8A 82.7(3) . . . . ? B5A B4A B7A B8A 37.9(4) . . . . ? B3A B4A B7A B8A -44.6(3) . . . . ? B1A B4A B7A B6A -103.7(4) . . . . ? B5A B4A B7A B6A -44.8(3) . . . . ? B3A B4A B7A B6A -127.3(3) . . . . ? B4A B6A B7A B10A -153.1(4) . . . . ? B5A B6A B7A B10A -107.4(4) . . . . ? B9A B6A B7A B10A -48.7(3) . . . . ? B10A B6A B7A B3A 107.3(3) . . . . ? B4A B6A B7A B3A -45.8(3) . . . . ? B5A B6A B7A B3A -0.1(4) . . . . ? B9A B6A B7A B3A 58.6(3) . . . . ? B10A B6A B7A B4A 153.1(4) . . . . ? B5A B6A B7A B4A 45.6(3) . . . . ? B9A B6A B7A B4A 104.4(3) . . . . ? B10A B6A B7A B8A 48.6(3) . . . . ? B4A B6A B7A B8A -104.4(3) . . . . ? B5A B6A B7A B8A -58.8(4) . . . . ? B9A B6A B7A B8A -0.1(3) . . . . ? B1A B3A B8A B10A -78.8(4) . . . . ? B7A B3A B8A B10A 24.4(3) . . . . ? B2A B3A B8A B10A -102.3(4) . . . . ? B4A B3A B8A B10A -20.2(4) . . . . ? B1A B3A B8A B2A 23.6(3) . . . . ? B7A B3A B8A B2A 126.7(3) . . . . ? B4A B3A B8A B2A 82.1(3) . . . . ? B1A B3A B8A B7A -103.1(4) . . . . ? B2A B3A B8A B7A -126.7(3) . . . . ? B4A B3A B8A B7A -44.6(3) . . . . ? B1A B3A B8A B9A -20.6(4) . . . . ? B7A B3A B8A B9A 82.5(3) . . . . ? B2A B3A B8A B9A -44.2(3) . . . . ? B4A B3A B8A B9A 37.9(4) . . . . ? B1A B2A B8A B10A 79.6(5) . . . . ? B9A B2A B8A B10A -23.8(4) . . . . ? B3A B2A B8A B10A 103.2(4) . . . . ? B5A B2A B8A B10A 20.9(4) . . . . ? B1A B2A B8A B3A -23.6(3) . . . . ? B9A B2A B8A B3A -127.0(4) . . . . ? B5A B2A B8A B3A -82.4(3) . . . . ? B1A B2A B8A B7A 21.1(5) . . . . ? B9A B2A B8A B7A -82.3(3) . . . . ? B3A B2A B8A B7A 44.7(3) . . . . ? B5A B2A B8A B7A -37.6(4) . . . . ? B1A B2A B8A B9A 103.4(4) . . . . ? B3A B2A B8A B9A 127.0(4) . . . . ? B5A B2A B8A B9A 44.7(3) . . . . ? B3A B7A B8A B10A -152.4(4) . . . . ? B4A B7A B8A B10A -106.4(4) . . . . ? B6A B7A B8A B10A -48.4(3) . . . . ? B10A B7A B8A B3A 152.4(4) . . . . ? B4A B7A B8A B3A 46.0(3) . . . . ? B6A B7A B8A B3A 104.0(3) . . . . ? B10A B7A B8A B2A 106.4(4) . . . . ? B3A B7A B8A B2A -46.1(3) . . . . ? B4A B7A B8A B2A -0.1(4) . . . . ? B6A B7A B8A B2A 58.0(3) . . . . ? B10A B7A B8A B9A 48.4(3) . . . . ? B3A B7A B8A B9A -104.0(3) . . . . ? B4A B7A B8A B9A -58.0(3) . . . . ? B6A B7A B8A B9A 0.1(3) . . . . ? B1A B2A B9A B10A -79.8(5) . . . . ? B8A B2A B9A B10A 23.8(4) . . . . ? B3A B2A B9A B10A -20.8(5) . . . . ? B5A B2A B9A B10A -103.5(4) . . . . ? B1A B2A B9A B5A 23.7(4) . . . . ? B8A B2A B9A B5A 127.3(3) . . . . ? B3A B2A B9A B5A 82.7(3) . . . . ? B1A B2A B9A B6A -21.1(5) . . . . ? B8A B2A B9A B6A 82.5(3) . . . . ? B3A B2A B9A B6A 37.9(4) . . . . ? B5A B2A B9A B6A -44.8(3) . . . . ? B1A B2A B9A B8A -103.6(4) . . . . ? B3A B2A B9A B8A -44.6(3) . . . . ? B5A B2A B9A B8A -127.3(3) . . . . ? B1A B5A B9A B10A 78.6(5) . . . . ? B6A B5A B9A B10A -24.6(4) . . . . ? B4A B5A B9A B10A 19.9(5) . . . . ? B2A B5A B9A B10A 102.3(4) . . . . ? B1A B5A B9A B2A -23.7(3) . . . . ? B6A B5A B9A B2A -126.8(4) . . . . ? B4A B5A B9A B2A -82.4(3) . . . . ? B1A B5A B9A B6A 103.1(4) . . . . ? B4A B5A B9A B6A 44.4(3) . . . . ? B2A B5A B9A B6A 126.8(4) . . . . ? B1A B5A B9A B8A 20.5(5) . . . . ? B6A B5A B9A B8A -82.6(3) . . . . ? B4A B5A B9A B8A -38.2(4) . . . . ? B2A B5A B9A B8A 44.2(3) . . . . ? B4A B6A B9A B10A 106.5(4) . . . . ? B5A B6A B9A B10A 152.3(4) . . . . ? B7A B6A B9A B10A 48.2(3) . . . . ? B10A B6A B9A B2A -106.3(4) . . . . ? B4A B6A B9A B2A 0.3(4) . . . . ? B5A B6A B9A B2A 46.1(3) . . . . ? B7A B6A B9A B2A -58.1(4) . . . . ? B10A B6A B9A B5A -152.3(4) . . . . ? B4A B6A B9A B5A -45.8(3) . . . . ? B7A B6A B9A B5A -104.1(3) . . . . ? B10A B6A B9A B8A -48.2(3) . . . . ? B4A B6A B9A B8A 58.4(3) . . . . ? B5A B6A B9A B8A 104.2(3) . . . . ? B7A B6A B9A B8A 0.1(3) . . . . ? B3A B8A B9A B10A -107.1(4) . . . . ? B2A B8A B9A B10A -152.9(4) . . . . ? B7A B8A B9A B10A -48.7(3) . . . . ? B10A B8A B9A B2A 152.9(4) . . . . ? B3A B8A B9A B2A 45.8(3) . . . . ? B7A B8A B9A B2A 104.2(3) . . . . ? B10A B8A B9A B5A 107.2(4) . . . . ? B3A B8A B9A B5A 0.1(4) . . . . ? B2A B8A B9A B5A -45.7(3) . . . . ? B7A B8A B9A B5A 58.5(4) . . . . ? B10A B8A B9A B6A 48.6(3) . . . . ? B3A B8A B9A B6A -58.4(3) . . . . ? B2A B8A B9A B6A -104.2(3) . . . . ? B7A B8A B9A B6A -0.1(3) . . . . ? B3A B7A B10A B8A 25.3(3) . . . . ? B4A B7A B10A B8A 91.8(4) . . . . ? B6A B7A B10A B8A 116.2(3) . . . . ? B3A B7A B10A B6A -91.0(3) . . . . ? B4A B7A B10A B6A -24.4(3) . . . . ? B8A B7A B10A B6A -116.2(3) . . . . ? B3A B7A B10A B9A -33.3(4) . . . . ? B4A B7A B10A B9A 33.2(4) . . . . ? B8A B7A B10A B9A -58.6(4) . . . . ? B6A B7A B10A B9A 57.6(4) . . . . ? B3A B7A B10A S1A 143.0(3) . . . . ? B4A B7A B10A S1A -150.4(3) . . . . ? B8A B7A B10A S1A 117.8(4) . . . . ? B6A B7A B10A S1A -126.0(4) . . . . ? B3A B8A B10A B7A -25.2(3) . . . . ? B2A B8A B10A B7A -91.3(4) . . . . ? B9A B8A B10A B7A -115.8(3) . . . . ? B3A B8A B10A B6A 33.0(5) . . . . ? B2A B8A B10A B6A -33.1(4) . . . . ? B7A B8A B10A B6A 58.2(3) . . . . ? B9A B8A B10A B6A -57.6(3) . . . . ? B3A B8A B10A B9A 90.7(4) . . . . ? B2A B8A B10A B9A 24.5(4) . . . . ? B7A B8A B10A B9A 115.8(3) . . . . ? B3A B8A B10A S1A -141.6(3) . . . . ? B2A B8A B10A S1A 152.3(3) . . . . ? B7A B8A B10A S1A -116.5(4) . . . . ? B9A B8A B10A S1A 127.7(4) . . . . ? B4A B6A B10A B7A 24.5(3) . . . . ? B5A B6A B10A B7A 90.6(4) . . . . ? B9A B6A B10A B7A 116.1(3) . . . . ? B4A B6A B10A B8A -33.1(5) . . . . ? B5A B6A B10A B8A 33.0(5) . . . . ? B9A B6A B10A B8A 58.4(3) . . . . ? B7A B6A B10A B8A -57.6(3) . . . . ? B4A B6A B10A B9A -91.5(4) . . . . ? B5A B6A B10A B9A -25.4(4) . . . . ? B7A B6A B10A B9A -116.1(3) . . . . ? B4A B6A B10A S1A 141.0(4) . . . . ? B5A B6A B10A S1A -152.9(4) . . . . ? B9A B6A B10A S1A -127.5(5) . . . . ? B7A B6A B10A S1A 116.5(5) . . . . ? B2A B9A B10A B7A 33.3(5) . . . . ? B5A B9A B10A B7A -32.9(5) . . . . ? B6A B9A B10A B7A -58.2(3) . . . . ? B8A B9A B10A B7A 57.9(3) . . . . ? B2A B9A B10A B8A -24.6(4) . . . . ? B5A B9A B10A B8A -90.8(4) . . . . ? B6A B9A B10A B8A -116.1(3) . . . . ? B2A B9A B10A B6A 91.5(4) . . . . ? B5A B9A B10A B6A 25.3(4) . . . . ? B8A B9A B10A B6A 116.1(3) . . . . ? B2A B9A B10A S1A -142.6(4) . . . . ? B5A B9A B10A S1A 151.2(4) . . . . ? B6A B9A B10A S1A 125.9(5) . . . . ? B8A B9A B10A S1A -118.0(5) . . . . ? C1A S1A B10A B7A 83.6(4) . . . . ? C5A S1A B10A B7A -172.5(3) . . . . ? C1A S1A B10A B8A 167.5(4) . . . . ? C5A S1A B10A B8A -88.6(4) . . . . ? C1A S1A B10A B6A -5.5(5) . . . . ? C5A S1A B10A B6A 98.4(5) . . . . ? C1A S1A B10A B9A -101.2(5) . . . . ? C5A S1A B10A B9A 2.6(5) . . . . ? B5A B1A N1A C11A 75.9(6) . . . . ? B4A B1A N1A C11A -15.9(6) . . . . ? B2A B1A N1A C11A 167.0(4) . . . . ? B3A B1A N1A C11A -105.2(5) . . . . ? B5A B1A N1A C15A -107.0(5) . . . . ? B4A B1A N1A C15A 161.2(4) . . . . ? B2A B1A N1A C15A -15.9(6) . . . . ? B3A B1A N1A C15A 71.9(5) . . . . ? C15A N1A C11A C12A -1.1(7) . . . . ? B1A N1A C11A C12A 176.1(4) . . . . ? N1A C11A C12A C13A 0.1(7) . . . . ? C11A C12A C13A O1A -179.7(4) . . . . ? C11A C12A C13A C14A 1.2(7) . . . . ? O1A C13A C14A C15A 179.3(4) . . . . ? C12A C13A C14A C15A -1.5(7) . . . . ? C11A N1A C15A C14A 0.8(7) . . . . ? B1A N1A C15A C14A -176.4(4) . . . . ? C13A C14A C15A N1A 0.5(8) . . . . ? C14A C13A O1A C16A -178.1(4) . . . . ? C12A C13A O1A C16A 2.7(7) . . . . ? C13A O1A C16A C17A 176.4(4) . . . . ? O1A C16A C17A C18A -178.6(4) . . . . ? C16A C17A C18A C19A 177.8(4) . . . . ? C17A C18A C19A C20A 177.5(4) . . . . ? C18A C19A C20A C21A 178.8(4) . . . . ? C19A C20A C21A C22A 178.0(5) . . . . ? C5B S1B C1B C2B -57.2(4) . . . . ? B10B S1B C1B C2B -162.8(4) . . . . ? S1B C1B C2B C3B 62.2(6) . . . . ? C1B C2B C3B C4B -58.3(7) . . . . ? C1B C2B C3B C6B 175.3(5) . . . . ? C6B C3B C4B C5B -175.6(5) . . . . ? C2B C3B C4B C5B 58.7(7) . . . . ? C3B C4B C5B S1B -62.4(6) . . . . ? C1B S1B C5B C4B 57.2(5) . . . . ? B10B S1B C5B C4B 167.2(5) . . . . ? C4B C3B C6B C7B 162.8(10) . . . . ? C2B C3B C6B C7B -71.7(11) . . . . ? C4B C3B C6B C7C 166(3) . . . . ? C2B C3B C6B C7C -68(3) . . . . ? C7C C6B C7B C8B 19(25) . . . . ? C3B C6B C7B C8B 166.5(12) . . . . ? C6B C7B C8B C9B 56(2) . . . . ? C7B C8B C9B C10B -175.6(12) . . . . ? C7B C6B C7C C8C -135(28) . . . . ? C3B C6B C7C C8C -169.7(14) . . . . ? C6B C7C C8C C9C -163(2) . . . . ? C7C C8C C9C C10C -173(3) . . . . ? N1B B1B B2B B8B 148.7(4) . . . . ? B5B B1B B2B B8B -91.7(4) . . . . ? B3B B1B B2B B8B 24.9(3) . . . . ? B4B B1B B2B B8B -33.1(3) . . . . ? N1B B1B B2B B9B -143.4(4) . . . . ? B5B B1B B2B B9B -23.8(3) . . . . ? B3B B1B B2B B9B 92.7(3) . . . . ? B4B B1B B2B B9B 34.8(3) . . . . ? N1B B1B B2B B3B 123.9(4) . . . . ? B5B B1B B2B B3B -116.5(4) . . . . ? B4B B1B B2B B3B -58.0(3) . . . . ? N1B B1B B2B B5B -119.6(4) . . . . ? B3B B1B B2B B5B 116.5(4) . . . . ? B4B B1B B2B B5B 58.6(3) . . . . ? N1B B1B B3B B8B -144.9(4) . . . . ? B5B B1B B3B B8B 33.4(5) . . . . ? B2B B1B B3B B8B -24.6(3) . . . . ? B4B B1B B3B B8B 91.6(4) . . . . ? N1B B1B B3B B7B 148.5(4) . . . . ? B5B B1B B3B B7B -33.2(5) . . . . ? B2B B1B B3B B7B -91.2(4) . . . . ? B4B B1B B3B B7B 25.1(4) . . . . ? N1B B1B B3B B2B -120.3(4) . . . . ? B5B B1B B3B B2B 58.0(3) . . . . ? B4B B1B B3B B2B 116.2(3) . . . . ? N1B B1B B3B B4B 123.5(5) . . . . ? B5B B1B B3B B4B -58.2(4) . . . . ? B2B B1B B3B B4B -116.2(3) . . . . ? B8B B2B B3B B1B -152.9(3) . . . . ? B9B B2B B3B B1B -106.3(3) . . . . ? B5B B2B B3B B1B -47.9(3) . . . . ? B1B B2B B3B B8B 152.9(3) . . . . ? B9B B2B B3B B8B 46.5(3) . . . . ? B5B B2B B3B B8B 104.9(3) . . . . ? B1B B2B B3B B7B 106.4(4) . . . . ? B8B B2B B3B B7B -46.5(4) . . . . ? B9B B2B B3B B7B 0.1(4) . . . . ? B5B B2B B3B B7B 58.5(4) . . . . ? B1B B2B B3B B4B 48.5(2) . . . . ? B8B B2B B3B B4B -104.4(4) . . . . ? B9B B2B B3B B4B -57.9(4) . . . . ? B5B B2B B3B B4B 0.5(3) . . . . ? N1B B1B B4B B7B -149.6(4) . . . . ? B5B B1B B4B B7B 91.0(4) . . . . ? B2B B1B B4B B7B 32.3(4) . . . . ? B3B B1B B4B B7B -25.2(4) . . . . ? N1B B1B B4B B6B 144.0(4) . . . . ? B5B B1B B4B B6B 24.6(4) . . . . ? B2B B1B B4B B6B -34.1(4) . . . . ? B3B B1B B4B B6B -91.6(4) . . . . ? N1B B1B B4B B5B 119.5(5) . . . . ? B2B B1B B4B B5B -58.6(3) . . . . ? B3B B1B B4B B5B -116.2(4) . . . . ? N1B B1B B4B B3B -124.3(5) . . . . ? B5B B1B B4B B3B 116.2(4) . . . . ? B2B B1B B4B B3B 57.6(3) . . . . ? B8B B3B B4B B1B -106.5(4) . . . . ? B7B B3B B4B B1B -152.3(4) . . . . ? B2B B3B B4B B1B -48.4(2) . . . . ? B1B B3B B4B B7B 152.3(4) . . . . ? B8B B3B B4B B7B 45.8(4) . . . . ? B2B B3B B4B B7B 103.9(4) . . . . ? B1B B3B B4B B6B 105.4(4) . . . . ? B8B B3B B4B B6B -1.1(5) . . . . ? B7B B3B B4B B6B -46.9(4) . . . . ? B2B B3B B4B B6B 57.0(4) . . . . ? B1B B3B B4B B5B 47.8(3) . . . . ? B8B B3B B4B B5B -58.6(4) . . . . ? B7B B3B B4B B5B -104.4(4) . . . . ? B2B B3B B4B B5B -0.5(3) . . . . ? N1B B1B B5B B6B -148.9(4) . . . . ? B2B B1B B5B B6B 90.2(4) . . . . ? B3B B1B B5B B6B 32.8(5) . . . . ? B4B B1B B5B B6B -25.3(4) . . . . ? N1B B1B B5B B9B 144.8(4) . . . . ? B2B B1B B5B B9B 23.8(3) . . . . ? B3B B1B B5B B9B -33.6(5) . . . . ? B4B B1B B5B B9B -91.7(5) . . . . ? N1B B1B B5B B2B 120.9(3) . . . . ? B3B B1B B5B B2B -57.4(3) . . . . ? B4B B1B B5B B2B -115.5(3) . . . . ? N1B B1B B5B B4B -123.5(5) . . . . ? B2B B1B B5B B4B 115.5(3) . . . . ? B3B B1B B5B B4B 58.1(4) . . . . ? B8B B2B B5B B1B 107.0(3) . . . . ? B9B B2B B5B B1B 154.0(3) . . . . ? B3B B2B B5B B1B 48.6(3) . . . . ? B1B B2B B5B B6B -108.1(4) . . . . ? B8B B2B B5B B6B -1.1(5) . . . . ? B9B B2B B5B B6B 45.8(3) . . . . ? B3B B2B B5B B6B -59.5(4) . . . . ? B1B B2B B5B B9B -154.0(3) . . . . ? B8B B2B B5B B9B -46.9(4) . . . . ? B3B B2B B5B B9B -105.3(4) . . . . ? B1B B2B B5B B4B -49.1(2) . . . . ? B8B B2B B5B B4B 57.9(4) . . . . ? B9B B2B B5B B4B 104.8(4) . . . . ? B3B B2B B5B B4B -0.5(3) . . . . ? B7B B4B B5B B1B -106.5(4) . . . . ? B6B B4B B5B B1B -152.5(4) . . . . ? B3B B4B B5B B1B -48.3(3) . . . . ? B1B B4B B5B B6B 152.5(4) . . . . ? B7B B4B B5B B6B 46.0(3) . . . . ? B3B B4B B5B B6B 104.3(4) . . . . ? B1B B4B B5B B9B 107.1(4) . . . . ? B7B B4B B5B B9B 0.5(4) . . . . ? B6B B4B B5B B9B -45.5(3) . . . . ? B3B B4B B5B B9B 58.8(4) . . . . ? B1B B4B B5B B2B 48.8(2) . . . . ? B7B B4B B5B B2B -57.8(4) . . . . ? B6B B4B B5B B2B -103.8(4) . . . . ? B3B B4B B5B B2B 0.5(3) . . . . ? B1B B5B B6B B10B -79.0(5) . . . . ? B9B B5B B6B B10B 24.0(4) . . . . ? B2B B5B B6B B10B -20.5(5) . . . . ? B4B B5B B6B B10B -103.5(5) . . . . ? B1B B5B B6B B4B 24.5(4) . . . . ? B9B B5B B6B B4B 127.5(4) . . . . ? B2B B5B B6B B4B 83.0(4) . . . . ? B1B B5B B6B B9B -103.0(4) . . . . ? B2B B5B B6B B9B -44.6(3) . . . . ? B4B B5B B6B B9B -127.5(4) . . . . ? B1B B5B B6B B7B -19.4(5) . . . . ? B9B B5B B6B B7B 83.6(4) . . . . ? B2B B5B B6B B7B 39.0(4) . . . . ? B4B B5B B6B B7B -44.0(4) . . . . ? B1B B4B B6B B10B 79.3(5) . . . . ? B7B B4B B6B B10B -24.1(4) . . . . ? B5B B4B B6B B10B 103.1(5) . . . . ? B3B B4B B6B B10B 21.1(5) . . . . ? B1B B4B B6B B5B -23.8(4) . . . . ? B7B B4B B6B B5B -127.2(4) . . . . ? B3B B4B B6B B5B -81.9(4) . . . . ? B1B B4B B6B B9B 20.8(5) . . . . ? B7B B4B B6B B9B -82.6(4) . . . . ? B5B B4B B6B B9B 44.6(4) . . . . ? B3B B4B B6B B9B -37.3(5) . . . . ? B1B B4B B6B B7B 103.4(4) . . . . ? B5B B4B B6B B7B 127.2(4) . . . . ? B3B B4B B6B B7B 45.2(4) . . . . ? B1B B4B B7B B10B -78.0(5) . . . . ? B6B B4B B7B B10B 23.6(4) . . . . ? B5B B4B B7B B10B -20.4(5) . . . . ? B3B B4B B7B B10B -102.4(5) . . . . ? B1B B4B B7B B3B 24.4(4) . . . . ? B6B B4B B7B B3B 126.0(4) . . . . ? B5B B4B B7B B3B 82.0(4) . . . . ? B1B B4B B7B B8B -19.5(5) . . . . ? B6B B4B B7B B8B 82.1(4) . . . . ? B5B B4B B7B B8B 38.1(4) . . . . ? B3B B4B B7B B8B -43.9(4) . . . . ? B1B B4B B7B B6B -101.6(4) . . . . ? B5B B4B B7B B6B -44.0(3) . . . . ? B3B B4B B7B B6B -126.0(4) . . . . ? B1B B3B B7B B10B 79.1(5) . . . . ? B8B B3B B7B B10B -24.0(4) . . . . ? B2B B3B B7B B10B 20.7(5) . . . . ? B4B B3B B7B B10B 103.5(5) . . . . ? B1B B3B B7B B4B -24.4(4) . . . . ? B8B B3B B7B B4B -127.5(4) . . . . ? B2B B3B B7B B4B -82.8(4) . . . . ? B1B B3B B7B B8B 103.1(4) . . . . ? B2B B3B B7B B8B 44.7(3) . . . . ? B4B B3B B7B B8B 127.5(4) . . . . ? B1B B3B B7B B6B 21.0(5) . . . . ? B8B B3B B7B B6B -82.0(4) . . . . ? B2B B3B B7B B6B -37.3(4) . . . . ? B4B B3B B7B B6B 45.5(4) . . . . ? B5B B6B B7B B10B -107.2(4) . . . . ? B4B B6B B7B B10B -153.1(4) . . . . ? B9B B6B B7B B10B -48.2(4) . . . . ? B10B B6B B7B B4B 153.1(4) . . . . ? B5B B6B B7B B4B 45.9(4) . . . . ? B9B B6B B7B B4B 104.9(4) . . . . ? B10B B6B B7B B3B 106.1(5) . . . . ? B5B B6B B7B B3B -1.1(5) . . . . ? B4B B6B B7B B3B -47.0(4) . . . . ? B9B B6B B7B B3B 57.9(4) . . . . ? B10B B6B B7B B8B 48.4(4) . . . . ? B5B B6B B7B B8B -58.8(4) . . . . ? B4B B6B B7B B8B -104.7(4) . . . . ? B9B B6B B7B B8B 0.2(4) . . . . ? B1B B2B B8B B10B 80.7(4) . . . . ? B9B B2B B8B B10B -22.5(4) . . . . ? B3B B2B B8B B10B 105.0(5) . . . . ? B5B B2B B8B B10B 22.4(5) . . . . ? B1B B2B B8B B3B -24.2(3) . . . . ? B9B B2B B8B B3B -127.5(4) . . . . ? B5B B2B B8B B3B -82.6(3) . . . . ? B1B B2B B8B B7B 20.9(4) . . . . ? B9B B2B B8B B7B -82.3(4) . . . . ? B3B B2B B8B B7B 45.2(3) . . . . ? B5B B2B B8B B7B -37.4(4) . . . . ? B1B B2B B8B B9B 103.2(3) . . . . ? B3B B2B B8B B9B 127.5(4) . . . . ? B5B B2B B8B B9B 44.9(3) . . . . ? B1B B3B B8B B10B -77.8(5) . . . . ? B7B B3B B8B B10B 24.7(4) . . . . ? B2B B3B B8B B10B -101.8(4) . . . . ? B4B B3B B8B B10B -19.2(5) . . . . ? B1B B3B B8B B2B 23.9(3) . . . . ? B7B B3B B8B B2B 126.5(4) . . . . ? B4B B3B B8B B2B 82.6(3) . . . . ? B1B B3B B8B B7B -102.6(4) . . . . ? B2B B3B B8B B7B -126.5(4) . . . . ? B4B B3B B8B B7B -43.9(4) . . . . ? B1B B3B B8B B9B -20.3(5) . . . . ? B7B B3B B8B B9B 82.3(4) . . . . ? B2B B3B B8B B9B -44.2(3) . . . . ? B4B B3B B8B B9B 38.3(5) . . . . ? B4B B7B B8B B10B -106.8(4) . . . . ? B3B B7B B8B B10B -152.7(4) . . . . ? B6B B7B B8B B10B -48.2(3) . . . . ? B10B B7B B8B B2B 106.2(4) . . . . ? B4B B7B B8B B2B -0.6(5) . . . . ? B3B B7B B8B B2B -46.5(3) . . . . ? B6B B7B B8B B2B 58.0(4) . . . . ? B10B B7B B8B B3B 152.7(4) . . . . ? B4B B7B B8B B3B 45.9(4) . . . . ? B6B B7B B8B B3B 104.5(4) . . . . ? B10B B7B B8B B9B 48.0(4) . . . . ? B4B B7B B8B B9B -58.8(4) . . . . ? B3B B7B B8B B9B -104.7(4) . . . . ? B6B B7B B8B B9B -0.2(4) . . . . ? B1B B2B B9B B10B -81.0(4) . . . . ? B8B B2B B9B B10B 22.9(4) . . . . ? B3B B2B B9B B10B -21.6(5) . . . . ? B5B B2B B9B B10B -103.9(5) . . . . ? B1B B2B B9B B5B 22.9(3) . . . . ? B8B B2B B9B B5B 126.9(4) . . . . ? B3B B2B B9B B5B 82.4(4) . . . . ? B1B B2B B9B B6B -21.6(4) . . . . ? B8B B2B B9B B6B 82.3(4) . . . . ? B3B B2B B9B B6B 37.8(4) . . . . ? B5B B2B B9B B6B -44.6(4) . . . . ? B1B B2B B9B B8B -103.9(3) . . . . ? B3B B2B B9B B8B -44.5(3) . . . . ? B5B B2B B9B B8B -126.9(4) . . . . ? B1B B5B B9B B10B 79.3(5) . . . . ? B6B B5B B9B B10B -24.5(4) . . . . ? B2B B5B B9B B10B 102.4(4) . . . . ? B4B B5B B9B B10B 20.1(5) . . . . ? B1B B5B B9B B2B -23.1(3) . . . . ? B6B B5B B9B B2B -126.8(4) . . . . ? B4B B5B B9B B2B -82.3(3) . . . . ? B1B B5B B9B B6B 103.7(5) . . . . ? B2B B5B B9B B6B 126.8(4) . . . . ? B4B B5B B9B B6B 44.6(3) . . . . ? B1B B5B B9B B8B 20.8(5) . . . . ? B6B B5B B9B B8B -83.0(4) . . . . ? B2B B5B B9B B8B 43.9(3) . . . . ? B4B B5B B9B B8B -38.4(4) . . . . ? B5B B6B B9B B10B 152.7(5) . . . . ? B4B B6B B9B B10B 106.9(5) . . . . ? B7B B6B B9B B10B 49.2(4) . . . . ? B10B B6B B9B B2B -106.7(4) . . . . ? B5B B6B B9B B2B 46.0(3) . . . . ? B4B B6B B9B B2B 0.2(5) . . . . ? B7B B6B B9B B2B -57.5(4) . . . . ? B10B B6B B9B B5B -152.7(5) . . . . ? B4B B6B B9B B5B -45.8(4) . . . . ? B7B B6B B9B B5B -103.6(4) . . . . ? B10B B6B B9B B8B -49.4(4) . . . . ? B5B B6B B9B B8B 103.3(4) . . . . ? B4B B6B B9B B8B 57.5(4) . . . . ? B7B B6B B9B B8B -0.2(4) . . . . ? B2B B8B B9B B10B -154.1(5) . . . . ? B3B B8B B9B B10B -108.3(5) . . . . ? B7B B8B B9B B10B -49.6(4) . . . . ? B10B B8B B9B B2B 154.1(5) . . . . ? B3B B8B B9B B2B 45.8(3) . . . . ? B7B B8B B9B B2B 104.5(4) . . . . ? B10B B8B B9B B5B 108.2(5) . . . . ? B2B B8B B9B B5B -45.9(3) . . . . ? B3B B8B B9B B5B -0.1(5) . . . . ? B7B B8B B9B B5B 58.6(4) . . . . ? B10B B8B B9B B6B 49.9(4) . . . . ? B2B B8B B9B B6B -104.2(4) . . . . ? B3B B8B B9B B6B -58.4(4) . . . . ? B7B B8B B9B B6B 0.2(4) . . . . ? B2B B9B B10B B6B 91.4(4) . . . . ? B5B B9B B10B B6B 25.0(4) . . . . ? B8B B9B B10B B6B 114.7(4) . . . . ? B2B B9B B10B B8B -23.3(4) . . . . ? B5B B9B B10B B8B -89.8(4) . . . . ? B6B B9B B10B B8B -114.7(4) . . . . ? B2B B9B B10B B7B 34.1(5) . . . . ? B5B B9B B10B B7B -32.4(5) . . . . ? B6B B9B B10B B7B -57.3(4) . . . . ? B8B B9B B10B B7B 57.4(4) . . . . ? B2B B9B B10B S1B -148.4(4) . . . . ? B5B B9B B10B S1B 145.1(4) . . . . ? B6B B9B B10B S1B 120.2(5) . . . . ? B8B B9B B10B S1B -125.1(5) . . . . ? B5B B6B B10B B9B -25.0(4) . . . . ? B4B B6B B10B B9B -91.8(5) . . . . ? B7B B6B B10B B9B -116.2(4) . . . . ? B5B B6B B10B B8B 34.2(5) . . . . ? B4B B6B B10B B8B -32.6(5) . . . . ? B9B B6B B10B B8B 59.2(4) . . . . ? B7B B6B B10B B8B -57.0(4) . . . . ? B5B B6B B10B B7B 91.2(4) . . . . ? B4B B6B B10B B7B 24.4(4) . . . . ? B9B B6B B10B B7B 116.2(4) . . . . ? B5B B6B B10B S1B -143.3(4) . . . . ? B4B B6B B10B S1B 149.9(4) . . . . ? B9B B6B B10B S1B -118.3(5) . . . . ? B7B B6B B10B S1B 125.5(5) . . . . ? B2B B8B B10B B9B 23.5(4) . . . . ? B3B B8B B10B B9B 90.3(5) . . . . ? B7B B8B B10B B9B 115.6(4) . . . . ? B2B B8B B10B B6B -34.8(5) . . . . ? B3B B8B B10B B6B 32.1(5) . . . . ? B7B B8B B10B B6B 57.3(4) . . . . ? B9B B8B B10B B6B -58.3(4) . . . . ? B2B B8B B10B B7B -92.1(4) . . . . ? B3B B8B B10B B7B -25.2(4) . . . . ? B9B B8B B10B B7B -115.6(4) . . . . ? B2B B8B B10B S1B 142.6(4) . . . . ? B3B B8B B10B S1B -150.5(4) . . . . ? B7B B8B B10B S1B -125.3(6) . . . . ? B9B B8B B10B S1B 119.1(6) . . . . ? B4B B7B B10B B9B 32.7(5) . . . . ? B3B B7B B10B B9B -34.1(5) . . . . ? B8B B7B B10B B9B -58.7(4) . . . . ? B6B B7B B10B B9B 57.3(4) . . . . ? B4B B7B B10B B6B -24.6(4) . . . . ? B3B B7B B10B B6B -91.4(4) . . . . ? B8B B7B B10B B6B -116.0(4) . . . . ? B4B B7B B10B B8B 91.4(4) . . . . ? B3B B7B B10B B8B 24.6(4) . . . . ? B6B B7B B10B B8B 116.0(4) . . . . ? B4B B7B B10B S1B -144.6(4) . . . . ? B3B B7B B10B S1B 148.6(4) . . . . ? B8B B7B B10B S1B 124.0(5) . . . . ? B6B B7B B10B S1B -120.0(5) . . . . ? C1B S1B B10B B9B 167.1(4) . . . . ? C5B S1B B10B B9B 64.0(5) . . . . ? C1B S1B B10B B6B -106.7(5) . . . . ? C5B S1B B10B B6B 150.2(5) . . . . ? C1B S1B B10B B8B 76.5(6) . . . . ? C5B S1B B10B B8B -26.6(6) . . . . ? C1B S1B B10B B7B -16.2(6) . . . . ? C5B S1B B10B B7B -119.3(5) . . . . ? B5B B1B N1B C11B 6.4(6) . . . . ? B2B B1B N1B C11B 94.5(4) . . . . ? B3B B1B N1B C11B -175.7(5) . . . . ? B4B B1B N1B C11B -83.2(6) . . . . ? B5B B1B N1B C15B -170.8(5) . . . . ? B2B B1B N1B C15B -82.7(4) . . . . ? B3B B1B N1B C15B 7.1(7) . . . . ? B4B B1B N1B C15B 99.6(5) . . . . ? C15B N1B C11B C12B -0.2(7) . . . . ? B1B N1B C11B C12B -177.5(4) . . . . ? N1B C11B C12B C13B -0.1(8) . . . . ? C11B C12B C13B O1B 178.2(5) . . . . ? C11B C12B C13B C14B 0.4(8) . . . . ? O1B C13B C14B C15B -178.3(5) . . . . ? C12B C13B C14B C15B -0.3(9) . . . . ? C13B C14B C15B N1B 0.0(9) . . . . ? C11B N1B C15B C14B 0.3(8) . . . . ? B1B N1B C15B C14B 177.5(5) . . . . ? C14B C13B O1B C16B 177.9(5) . . . . ? C12B C13B O1B C16B 0.0(9) . . . . ? C13B O1B C16B C17B -171.2(5) . . . . ? O1B C16B C17B C18B -176.2(5) . . . . ? C16B C17B C18B C19B 179.2(5) . . . . ? C17B C18B C19B C20B -175.5(6) . . . . ? C18B C19B C20B C21B 179.3(5) . . . . ? C19B C20B C21B C22B -176.9(6) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.891 _refine_diff_density_min -0.389 _refine_diff_density_rms 0.075