# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # 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_erk6147 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H18 B F10 N S' _chemical_formula_weight 565.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.6470(10) _cell_length_b 10.7328(7) _cell_length_c 12.4320(10) _cell_angle_alpha 99.483(6) _cell_angle_beta 110.618(5) _cell_angle_gamma 107.209(5) _cell_volume 1211.29(17) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 3663 _cell_measurement_theta_min 0.88 _cell_measurement_theta_max 68.25 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.550 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 572 _exptl_absorpt_coefficient_mu 2.051 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5338 _exptl_absorpt_correction_T_max 0.8211 _exptl_absorpt_process_details 'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD APEXII' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13830 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_av_sigmaI/netI 0.0234 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 4.52 _diffrn_reflns_theta_max 66.49 _reflns_number_total 4154 _reflns_number_gt 3915 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (BrukerAXS, 2000)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.3739P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4154 _refine_ls_number_parameters 346 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0369 _refine_ls_R_factor_gt 0.0352 _refine_ls_wR_factor_ref 0.0998 _refine_ls_wR_factor_gt 0.0979 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.48328(5) 0.95798(4) 0.22377(3) 0.04430(14) Uani 1 1 d . . . C1 C 0.32958(17) 0.93155(16) 0.08676(13) 0.0369(3) Uani 1 1 d . . . H1A H 0.2386 0.8896 0.0936 0.044 Uiso 1 1 calc R . . H1B H 0.3342 1.0190 0.0712 0.044 Uiso 1 1 calc R . . C2 C 0.33672(16) 0.83699(15) -0.01519(13) 0.0333(3) Uani 1 1 d . . . H2A H 0.3401 0.7535 0.0057 0.040 Uiso 1 1 calc R . . H2B H 0.4272 0.8823 -0.0217 0.040 Uiso 1 1 calc R . . C3 C 0.19577(16) 0.93669(15) -0.17222(13) 0.0340(3) Uani 1 1 d . . . N4 N 0.19838(14) 1.03785(13) -0.19059(12) 0.0369(3) Uani 1 1 d . . . C5 C 0.18668(19) 1.16075(17) -0.22388(16) 0.0447(4) Uani 1 1 d . . . C6 C 0.1756(3) 1.1383(2) -0.3512(2) 0.0722(6) Uani 1 1 d . . . H6A H 0.2634 1.1298 -0.3522 0.108 Uiso 1 1 calc R . . H6B H 0.1637 1.2154 -0.3786 0.108 Uiso 1 1 calc R . . H6C H 0.0925 1.0552 -0.4043 0.108 Uiso 1 1 calc R . . C7 C 0.3230(2) 1.28274(19) -0.1362(2) 0.0620(5) Uani 1 1 d . . . H7A H 0.3325 1.2899 -0.0547 0.093 Uiso 1 1 calc R . . H7B H 0.3166 1.3655 -0.1550 0.093 Uiso 1 1 calc R . . H7C H 0.4071 1.2709 -0.1428 0.093 Uiso 1 1 calc R . . C8 C 0.0510(3) 1.1698(2) -0.2149(3) 0.0748(7) Uani 1 1 d . . . H8A H -0.0330 1.0895 -0.2718 0.112 Uiso 1 1 calc R . . H8B H 0.0394 1.2511 -0.2335 0.112 Uiso 1 1 calc R . . H8C H 0.0600 1.1746 -0.1338 0.112 Uiso 1 1 calc R . . C11 C 0.47585(18) 1.07155(16) 0.33918(14) 0.0396(4) Uani 1 1 d . . . C12 C 0.3648(2) 1.1180(2) 0.32365(18) 0.0538(4) Uani 1 1 d . . . H12 H 0.2861 1.0896 0.2477 0.065 Uiso 1 1 calc R . . C13 C 0.3706(3) 1.2076(2) 0.4218(2) 0.0713(6) Uani 1 1 d . . . H13 H 0.2960 1.2407 0.4111 0.086 Uiso 1 1 calc R . . C14 C 0.4831(3) 1.2483(2) 0.5334(2) 0.0681(6) Uani 1 1 d . . . H14 H 0.4855 1.3086 0.5988 0.082 Uiso 1 1 calc R . . C15 C 0.5923(2) 1.20062(18) 0.54944(16) 0.0574(5) Uani 1 1 d . . . H15 H 0.6692 1.2278 0.6263 0.069 Uiso 1 1 calc R . . C16 C 0.5904(2) 1.11274(17) 0.45346(15) 0.0465(4) Uani 1 1 d . . . H16 H 0.6660 1.0808 0.4651 0.056 Uiso 1 1 calc R . . B1 B 0.20055(18) 0.79452(16) -0.14613(15) 0.0323(3) Uani 1 1 d . . . C21 C 0.04710(16) 0.70510(15) -0.14433(12) 0.0331(3) Uani 1 1 d . . . F22 F -0.04298(12) 0.88188(11) -0.13324(12) 0.0600(3) Uani 1 1 d . . . C22 C -0.06015(18) 0.75008(17) -0.13877(15) 0.0417(4) Uani 1 1 d . . . F23 F -0.28449(13) 0.72232(14) -0.12947(14) 0.0744(4) Uani 1 1 d . . . C23 C -0.18655(19) 0.6699(2) -0.13655(17) 0.0485(4) Uani 1 1 d . . . F24 F -0.33300(12) 0.45667(13) -0.13685(12) 0.0696(3) Uani 1 1 d . . . C24 C -0.21121(19) 0.53612(19) -0.13964(16) 0.0487(4) Uani 1 1 d . . . F25 F -0.12956(12) 0.35555(10) -0.14521(10) 0.0573(3) Uani 1 1 d . . . C25 C -0.10834(18) 0.48581(16) -0.14367(14) 0.0421(4) Uani 1 1 d . . . F26 F 0.11554(11) 0.51438(9) -0.14533(9) 0.0463(2) Uani 1 1 d . . . C26 C 0.01708(17) 0.56955(15) -0.14530(13) 0.0360(3) Uani 1 1 d . . . C31 C 0.21743(16) 0.71289(14) -0.26141(13) 0.0328(3) Uani 1 1 d . . . F32 F 0.03270(11) 0.76261(10) -0.39871(8) 0.0483(2) Uani 1 1 d . . . C32 C 0.12963(17) 0.70116(15) -0.37886(14) 0.0368(3) Uani 1 1 d . . . F33 F 0.04654(13) 0.62611(11) -0.59061(8) 0.0581(3) Uani 1 1 d . . . C33 C 0.13298(19) 0.62935(16) -0.47984(14) 0.0428(4) Uani 1 1 d . . . F34 F 0.22840(14) 0.48898(11) -0.56438(9) 0.0618(3) Uani 1 1 d . . . C34 C 0.2256(2) 0.56158(16) -0.46714(15) 0.0445(4) Uani 1 1 d . . . F35 F 0.40711(13) 0.50395(12) -0.33884(11) 0.0627(3) Uani 1 1 d . . . C35 C 0.31551(19) 0.56982(16) -0.35334(16) 0.0436(4) Uani 1 1 d . . . F36 F 0.40252(11) 0.64549(11) -0.14630(8) 0.0504(3) Uani 1 1 d . . . C36 C 0.31112(17) 0.64492(16) -0.25394(14) 0.0374(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0432(2) 0.0522(3) 0.0319(2) 0.00390(17) 0.01030(17) 0.02237(19) C1 0.0380(8) 0.0363(8) 0.0332(8) 0.0083(6) 0.0131(6) 0.0137(7) C2 0.0336(8) 0.0302(7) 0.0341(7) 0.0089(6) 0.0138(6) 0.0107(6) C3 0.0320(7) 0.0351(8) 0.0334(7) 0.0095(6) 0.0134(6) 0.0120(6) N4 0.0378(7) 0.0335(7) 0.0412(7) 0.0140(6) 0.0167(6) 0.0146(5) C5 0.0481(10) 0.0350(8) 0.0553(10) 0.0215(7) 0.0194(8) 0.0205(7) C6 0.0968(17) 0.0671(13) 0.0545(12) 0.0340(11) 0.0233(12) 0.0360(13) C7 0.0658(13) 0.0374(9) 0.0730(13) 0.0168(9) 0.0242(11) 0.0129(9) C8 0.0631(13) 0.0611(13) 0.121(2) 0.0414(13) 0.0429(14) 0.0393(11) C11 0.0470(9) 0.0333(8) 0.0355(8) 0.0096(6) 0.0198(7) 0.0090(7) C12 0.0652(12) 0.0552(11) 0.0476(10) 0.0133(8) 0.0271(9) 0.0293(9) C13 0.0924(17) 0.0692(14) 0.0711(14) 0.0156(11) 0.0478(13) 0.0432(13) C14 0.1010(18) 0.0482(11) 0.0559(12) 0.0042(9) 0.0470(13) 0.0190(12) C15 0.0724(13) 0.0398(9) 0.0379(9) 0.0033(7) 0.0230(9) -0.0028(9) C16 0.0511(10) 0.0383(9) 0.0379(9) 0.0085(7) 0.0173(8) 0.0043(7) B1 0.0341(9) 0.0295(8) 0.0330(8) 0.0100(7) 0.0135(7) 0.0124(7) C21 0.0329(8) 0.0343(8) 0.0275(7) 0.0090(6) 0.0102(6) 0.0099(6) F22 0.0561(6) 0.0501(6) 0.1005(9) 0.0365(6) 0.0475(6) 0.0311(5) C22 0.0399(9) 0.0428(9) 0.0457(9) 0.0181(7) 0.0191(7) 0.0167(7) F23 0.0548(7) 0.0933(9) 0.1124(10) 0.0566(8) 0.0544(7) 0.0413(7) C23 0.0381(9) 0.0621(11) 0.0547(10) 0.0265(9) 0.0241(8) 0.0216(8) F24 0.0438(6) 0.0796(8) 0.0803(8) 0.0381(7) 0.0298(6) 0.0048(6) C24 0.0359(9) 0.0567(11) 0.0430(9) 0.0198(8) 0.0154(7) 0.0025(8) F25 0.0634(7) 0.0366(5) 0.0588(6) 0.0170(5) 0.0236(5) 0.0032(5) C25 0.0444(9) 0.0354(8) 0.0331(8) 0.0109(6) 0.0110(7) 0.0039(7) F26 0.0528(6) 0.0356(5) 0.0562(6) 0.0173(4) 0.0263(5) 0.0189(4) C26 0.0385(8) 0.0347(8) 0.0290(7) 0.0080(6) 0.0119(6) 0.0104(6) C31 0.0337(8) 0.0276(7) 0.0326(7) 0.0087(6) 0.0134(6) 0.0068(6) F32 0.0480(5) 0.0508(6) 0.0402(5) 0.0155(4) 0.0083(4) 0.0228(5) C32 0.0370(8) 0.0318(7) 0.0367(8) 0.0124(6) 0.0135(7) 0.0085(6) F33 0.0703(7) 0.0571(6) 0.0300(5) 0.0123(4) 0.0119(5) 0.0138(5) C33 0.0485(9) 0.0366(8) 0.0301(8) 0.0097(6) 0.0134(7) 0.0030(7) F34 0.0827(8) 0.0502(6) 0.0469(6) -0.0002(5) 0.0372(6) 0.0145(6) C34 0.0544(10) 0.0341(8) 0.0384(9) 0.0033(7) 0.0252(8) 0.0058(7) F35 0.0711(7) 0.0611(7) 0.0672(7) 0.0101(5) 0.0339(6) 0.0399(6) C35 0.0464(9) 0.0359(8) 0.0505(10) 0.0086(7) 0.0251(8) 0.0154(7) F36 0.0532(6) 0.0585(6) 0.0405(5) 0.0106(4) 0.0124(4) 0.0340(5) C36 0.0394(8) 0.0351(8) 0.0338(8) 0.0091(6) 0.0130(7) 0.0129(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C11 1.7639(16) . ? S1 C1 1.8063(16) . ? C1 C2 1.527(2) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C2 B1 1.632(2) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C3 N4 1.1402(19) . ? C3 B1 1.623(2) . ? N4 C5 1.4722(19) . ? C5 C8 1.516(3) . ? C5 C7 1.517(3) . ? C5 C6 1.518(3) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 H6C 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 H7C 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 H8C 0.9700 . ? C11 C12 1.380(3) . ? C11 C16 1.398(2) . ? C12 C13 1.393(3) . ? C12 H12 0.9400 . ? C13 C14 1.368(4) . ? C13 H13 0.9400 . ? C14 C15 1.369(3) . ? C14 H14 0.9400 . ? C15 C16 1.384(3) . ? C15 H15 0.9400 . ? C16 H16 0.9400 . ? B1 C21 1.642(2) . ? B1 C31 1.648(2) . ? C21 C22 1.383(2) . ? C21 C26 1.391(2) . ? F22 C22 1.3584(19) . ? C22 C23 1.379(2) . ? F23 C23 1.344(2) . ? C23 C24 1.372(3) . ? F24 C24 1.340(2) . ? C24 C25 1.369(3) . ? F25 C25 1.3444(19) . ? C25 C26 1.381(2) . ? F26 C26 1.3480(19) . ? C31 C36 1.387(2) . ? C31 C32 1.389(2) . ? F32 C32 1.3557(19) . ? C32 C33 1.379(2) . ? F33 C33 1.3481(19) . ? C33 C34 1.371(3) . ? F34 C34 1.3407(19) . ? C34 C35 1.371(3) . ? F35 C35 1.345(2) . ? C35 C36 1.383(2) . ? F36 C36 1.3471(18) . ? 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 C11 S1 C1 106.19(8) . . ? C2 C1 S1 107.04(10) . . ? C2 C1 H1A 110.3 . . ? S1 C1 H1A 110.3 . . ? C2 C1 H1B 110.3 . . ? S1 C1 H1B 110.3 . . ? H1A C1 H1B 108.6 . . ? C1 C2 B1 114.16(12) . . ? C1 C2 H2A 108.7 . . ? B1 C2 H2A 108.7 . . ? C1 C2 H2B 108.7 . . ? B1 C2 H2B 108.7 . . ? H2A C2 H2B 107.6 . . ? N4 C3 B1 176.92(15) . . ? C3 N4 C5 174.20(15) . . ? N4 C5 C8 105.75(15) . . ? N4 C5 C7 107.96(14) . . ? C8 C5 C7 112.34(17) . . ? N4 C5 C6 106.38(14) . . ? C8 C5 C6 112.99(19) . . ? C7 C5 C6 110.98(18) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C12 C11 C16 119.49(16) . . ? C12 C11 S1 124.41(13) . . ? C16 C11 S1 116.09(13) . . ? C11 C12 C13 119.3(2) . . ? C11 C12 H12 120.4 . . ? C13 C12 H12 120.4 . . ? C14 C13 C12 121.2(2) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C13 C14 C15 119.68(18) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C14 C15 C16 120.55(19) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C15 C16 C11 119.85(19) . . ? C15 C16 H16 120.1 . . ? C11 C16 H16 120.1 . . ? C3 B1 C2 106.32(12) . . ? C3 B1 C21 109.94(12) . . ? C2 B1 C21 110.93(12) . . ? C3 B1 C31 104.45(12) . . ? C2 B1 C31 115.30(12) . . ? C21 B1 C31 109.58(12) . . ? C22 C21 C26 113.38(14) . . ? C22 C21 B1 127.13(13) . . ? C26 C21 B1 119.46(13) . . ? F22 C22 C23 115.88(15) . . ? F22 C22 C21 119.76(14) . . ? C23 C22 C21 124.35(16) . . ? F23 C23 C24 119.85(16) . . ? F23 C23 C22 120.54(17) . . ? C24 C23 C22 119.61(16) . . ? F24 C24 C25 120.55(17) . . ? F24 C24 C23 120.54(17) . . ? C25 C24 C23 118.90(15) . . ? F25 C25 C24 119.84(15) . . ? F25 C25 C26 120.43(16) . . ? C24 C25 C26 119.73(15) . . ? F26 C26 C25 116.43(14) . . ? F26 C26 C21 119.55(14) . . ? C25 C26 C21 124.01(15) . . ? C36 C31 C32 113.58(14) . . ? C36 C31 B1 125.33(13) . . ? C32 C31 B1 121.01(13) . . ? F32 C32 C33 116.22(14) . . ? F32 C32 C31 119.51(14) . . ? C33 C32 C31 124.27(15) . . ? F33 C33 C34 119.94(15) . . ? F33 C33 C32 120.45(16) . . ? C34 C33 C32 119.61(15) . . ? F34 C34 C35 120.73(16) . . ? F34 C34 C33 120.47(16) . . ? C35 C34 C33 118.80(14) . . ? F35 C35 C34 119.77(15) . . ? F35 C35 C36 120.21(15) . . ? C34 C35 C36 120.02(15) . . ? F36 C36 C35 115.45(14) . . ? F36 C36 C31 120.83(13) . . ? C35 C36 C31 123.69(15) . . ? 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 C11 S1 C1 C2 178.21(10) . . . . ? S1 C1 C2 B1 176.88(10) . . . . ? B1 C3 N4 C5 133(3) . . . . ? C3 N4 C5 C8 54.6(16) . . . . ? C3 N4 C5 C7 175.0(15) . . . . ? C3 N4 C5 C6 -65.8(15) . . . . ? C1 S1 C11 C12 4.85(17) . . . . ? C1 S1 C11 C16 -176.59(12) . . . . ? C16 C11 C12 C13 1.4(3) . . . . ? S1 C11 C12 C13 179.88(16) . . . . ? C11 C12 C13 C14 -1.1(3) . . . . ? C12 C13 C14 C15 0.1(3) . . . . ? C13 C14 C15 C16 0.6(3) . . . . ? C14 C15 C16 C11 -0.3(3) . . . . ? C12 C11 C16 C15 -0.7(2) . . . . ? S1 C11 C16 C15 -179.31(13) . . . . ? N4 C3 B1 C2 64(3) . . . . ? N4 C3 B1 C21 -176(100) . . . . ? N4 C3 B1 C31 -59(3) . . . . ? C1 C2 B1 C3 55.61(16) . . . . ? C1 C2 B1 C21 -63.89(16) . . . . ? C1 C2 B1 C31 170.82(12) . . . . ? C3 B1 C21 C22 -13.4(2) . . . . ? C2 B1 C21 C22 103.94(17) . . . . ? C31 B1 C21 C22 -127.61(16) . . . . ? C3 B1 C21 C26 168.41(13) . . . . ? C2 B1 C21 C26 -74.28(16) . . . . ? C31 B1 C21 C26 54.16(17) . . . . ? C26 C21 C22 F22 177.86(14) . . . . ? B1 C21 C22 F22 -0.5(2) . . . . ? C26 C21 C22 C23 -1.1(2) . . . . ? B1 C21 C22 C23 -179.45(16) . . . . ? F22 C22 C23 F23 0.1(3) . . . . ? C21 C22 C23 F23 179.11(16) . . . . ? F22 C22 C23 C24 -178.85(16) . . . . ? C21 C22 C23 C24 0.2(3) . . . . ? F23 C23 C24 F24 0.7(3) . . . . ? C22 C23 C24 F24 179.61(16) . . . . ? F23 C23 C24 C25 -178.31(16) . . . . ? C22 C23 C24 C25 0.6(3) . . . . ? F24 C24 C25 F25 0.2(2) . . . . ? C23 C24 C25 F25 179.16(15) . . . . ? F24 C24 C25 C26 -179.37(14) . . . . ? C23 C24 C25 C26 -0.4(2) . . . . ? F25 C25 C26 F26 -1.6(2) . . . . ? C24 C25 C26 F26 177.91(14) . . . . ? F25 C25 C26 C21 179.76(13) . . . . ? C24 C25 C26 C21 -0.7(2) . . . . ? C22 C21 C26 F26 -177.17(13) . . . . ? B1 C21 C26 F26 1.3(2) . . . . ? C22 C21 C26 C25 1.4(2) . . . . ? B1 C21 C26 C25 179.85(14) . . . . ? C3 B1 C31 C36 135.92(15) . . . . ? C2 B1 C31 C36 19.6(2) . . . . ? C21 B1 C31 C36 -106.34(16) . . . . ? C3 B1 C31 C32 -47.41(17) . . . . ? C2 B1 C31 C32 -163.69(13) . . . . ? C21 B1 C31 C32 70.33(17) . . . . ? C36 C31 C32 F32 179.79(13) . . . . ? B1 C31 C32 F32 2.8(2) . . . . ? C36 C31 C32 C33 0.1(2) . . . . ? B1 C31 C32 C33 -176.96(14) . . . . ? F32 C32 C33 F33 2.0(2) . . . . ? C31 C32 C33 F33 -178.26(14) . . . . ? F32 C32 C33 C34 -178.38(14) . . . . ? C31 C32 C33 C34 1.3(2) . . . . ? F33 C33 C34 F34 -1.7(2) . . . . ? C32 C33 C34 F34 178.68(14) . . . . ? F33 C33 C34 C35 178.09(15) . . . . ? C32 C33 C34 C35 -1.5(2) . . . . ? F34 C34 C35 F35 -0.3(2) . . . . ? C33 C34 C35 F35 179.91(15) . . . . ? F34 C34 C35 C36 -179.87(15) . . . . ? C33 C34 C35 C36 0.3(2) . . . . ? F35 C35 C36 F36 -0.2(2) . . . . ? C34 C35 C36 F36 179.35(15) . . . . ? F35 C35 C36 C31 -178.39(15) . . . . ? C34 C35 C36 C31 1.2(3) . . . . ? C32 C31 C36 F36 -179.42(14) . . . . ? B1 C31 C36 F36 -2.5(2) . . . . ? C32 C31 C36 C35 -1.3(2) . . . . ? B1 C31 C36 C35 175.55(14) . . . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 66.49 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 0.261 _refine_diff_density_min -0.233 _refine_diff_density_rms 0.038 _database_code_depnum_ccdc_archive 'CCDC 964462' ####################################################################### # # 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_erk7250 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H33 B F10 S' _chemical_formula_weight 770.55 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.6658(1) _cell_length_b 12.1737(1) _cell_length_c 15.0272(1) _cell_angle_alpha 102.447(1) _cell_angle_beta 109.041(1) _cell_angle_gamma 102.988(1) _cell_volume 1866.56(3) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 5689 _cell_measurement_theta_min 0.88 _cell_measurement_theta_max 68.25 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.371 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 792 _exptl_absorpt_coefficient_mu 1.477 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8663 _exptl_absorpt_correction_T_max 0.9570 _exptl_absorpt_process_details 'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD APEXII' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23865 _diffrn_reflns_av_R_equivalents 0.085 _diffrn_reflns_av_sigmaI/netI 0.0523 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.28 _diffrn_reflns_theta_max 67.53 _reflns_number_total 6398 _reflns_number_gt 4491 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (BrukerAXS, 2000)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Two tBu groups are disordered over two positions. Several restraints (SADI, SAME, ISOR and SIMU) were used in order to improve refinement stability. ; _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^)+(0.0563P)^2^+1.3929P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6398 _refine_ls_number_parameters 543 _refine_ls_number_restraints 120 _refine_ls_R_factor_all 0.0827 _refine_ls_R_factor_gt 0.0529 _refine_ls_wR_factor_ref 0.1422 _refine_ls_wR_factor_gt 0.1227 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.88634(7) 0.06590(6) 0.08463(5) 0.0360(2) Uani 1 1 d . . . C1 C 1.0193(3) 0.1835(3) 0.0955(2) 0.0368(7) Uani 1 1 d . . . C2 C 1.1249(3) 0.2285(3) 0.1778(2) 0.0382(7) Uani 1 1 d . . . H2 H 1.1916 0.2863 0.1754 0.046 Uiso 1 1 calc R . . C3 C 0.9270(3) 0.0355(2) 0.1998(2) 0.0352(7) Uani 1 1 d . . . C4 C 1.0395(3) 0.0967(3) 0.2757(2) 0.0385(7) Uani 1 1 d . . . H4 H 1.0514 0.0761 0.3341 0.046 Uiso 1 1 calc R . . C11 C 0.7699(3) 0.1387(3) 0.0867(2) 0.0383(7) Uani 1 1 d . . . C12 C 0.6571(3) 0.0980(3) 0.0035(3) 0.0558(9) Uani 1 1 d . . . H12 H 0.6434 0.0345 -0.0512 0.067 Uiso 1 1 calc R . . C13 C 0.5653(4) 0.1519(4) 0.0021(3) 0.0700(11) Uani 1 1 d . . . H13 H 0.4881 0.1255 -0.0541 0.084 Uiso 1 1 calc R . . C14 C 0.5860(4) 0.2441(4) 0.0826(3) 0.0686(11) Uani 1 1 d . . . H14 H 0.5227 0.2806 0.0812 0.082 Uiso 1 1 calc R . . C15 C 0.6981(4) 0.2834(3) 0.1647(3) 0.0645(10) Uani 1 1 d . . . H15 H 0.7108 0.3463 0.2195 0.077 Uiso 1 1 calc R . . C16 C 0.7931(3) 0.2315(3) 0.1680(3) 0.0527(9) Uani 1 1 d . . . H16 H 0.8707 0.2588 0.2239 0.063 Uiso 1 1 calc R . . B1 B 1.1567(3) 0.1998(3) 0.2810(3) 0.0380(8) Uani 1 1 d . . . C21 C 1.1923(3) 0.3262(3) 0.3686(2) 0.0376(7) Uani 1 1 d . . . F22 F 1.36982(17) 0.41027(16) 0.33360(14) 0.0527(5) Uani 1 1 d . . . C22 C 1.2985(3) 0.4205(3) 0.3882(2) 0.0402(7) Uani 1 1 d . . . F23 F 1.4436(2) 0.61465(17) 0.47558(16) 0.0681(6) Uani 1 1 d . . . C23 C 1.3392(3) 0.5272(3) 0.4616(3) 0.0480(8) Uani 1 1 d . . . F24 F 1.3112(2) 0.64712(19) 0.59319(17) 0.0786(7) Uani 1 1 d . . . C24 C 1.2727(4) 0.5437(3) 0.5209(3) 0.0525(9) Uani 1 1 d . . . F25 F 1.1016(2) 0.4700(2) 0.56302(17) 0.0748(7) Uani 1 1 d . . . C25 C 1.1669(3) 0.4544(3) 0.5046(3) 0.0503(8) Uani 1 1 d . . . F26 F 1.02230(19) 0.26503(18) 0.41958(16) 0.0626(6) Uani 1 1 d . . . C26 C 1.1282(3) 0.3485(3) 0.4297(2) 0.0437(8) Uani 1 1 d . . . C31 C 1.2851(3) 0.1560(2) 0.3121(2) 0.0366(7) Uani 1 1 d . . . F32 F 1.31732(18) 0.14319(18) 0.16183(13) 0.0542(5) Uani 1 1 d . . . C32 C 1.3553(3) 0.1351(3) 0.2554(2) 0.0409(7) Uani 1 1 d . . . F33 F 1.52993(19) 0.0881(2) 0.22808(16) 0.0659(6) Uani 1 1 d . . . C33 C 1.4661(3) 0.1063(3) 0.2875(2) 0.0445(8) Uani 1 1 d . . . F34 F 1.62639(19) 0.07858(19) 0.41555(16) 0.0648(6) Uani 1 1 d . . . C34 C 1.5152(3) 0.1002(3) 0.3818(3) 0.0463(8) Uani 1 1 d . . . F35 F 1.49641(19) 0.11622(18) 0.53482(14) 0.0585(5) Uani 1 1 d . . . C35 C 1.4486(3) 0.1182(3) 0.4409(2) 0.0431(8) Uani 1 1 d . . . F36 F 1.27675(17) 0.16084(17) 0.46799(13) 0.0502(5) Uani 1 1 d . . . C36 C 1.3369(3) 0.1441(3) 0.4049(2) 0.0387(7) Uani 1 1 d . . . C41 C 0.9936(3) 0.2178(3) 0.0036(2) 0.0357(7) Uani 1 1 d . . . C42 C 0.9183(3) 0.1373(3) -0.0899(2) 0.0420(7) Uani 1 1 d . . . H42 H 0.8783 0.0583 -0.0960 0.050 Uiso 1 1 calc R . . C43 C 0.9006(3) 0.1709(3) -0.1749(2) 0.0438(8) Uani 1 1 d . . . H43 H 0.8484 0.1140 -0.2371 0.053 Uiso 1 1 calc R . . C44 C 0.9578(3) 0.2856(3) -0.1705(2) 0.0412(7) Uani 1 1 d . A . C45 C 1.0324(3) 0.3659(3) -0.0769(2) 0.0496(8) Uani 1 1 d . . . H45 H 1.0727 0.4447 -0.0711 0.060 Uiso 1 1 calc R . . C46 C 1.0496(3) 0.3340(3) 0.0089(2) 0.0451(8) Uani 1 1 d . . . H46 H 1.0997 0.3915 0.0711 0.054 Uiso 1 1 calc R . . C47 C 0.9437(3) 0.3192(3) -0.2653(3) 0.0507(8) Uani 1 1 d D . . C48 C 1.0645(12) 0.3228(16) -0.2814(11) 0.084(4) Uani 0.407(13) 1 d PDU A 1 H48A H 1.0762 0.2454 -0.2882 0.126 Uiso 0.407(13) 1 calc PR A 1 H48B H 1.1366 0.3818 -0.2252 0.126 Uiso 0.407(13) 1 calc PR A 1 H48C H 1.0588 0.3434 -0.3412 0.126 Uiso 0.407(13) 1 calc PR A 1 C49 C 0.8268(13) 0.2337(11) -0.3535(9) 0.079(4) Uani 0.407(13) 1 d PDU A 1 H49A H 0.8306 0.1535 -0.3618 0.119 Uiso 0.407(13) 1 calc PR A 1 H49B H 0.8245 0.2544 -0.4127 0.119 Uiso 0.407(13) 1 calc PR A 1 H49C H 0.7503 0.2382 -0.3425 0.119 Uiso 0.407(13) 1 calc PR A 1 C50 C 0.9280(14) 0.4433(8) -0.2521(8) 0.070(4) Uani 0.407(13) 1 d PDU A 1 H50A H 0.9184 0.4636 -0.3125 0.105 Uiso 0.407(13) 1 calc PR A 1 H50B H 1.0030 0.5014 -0.1976 0.105 Uiso 0.407(13) 1 calc PR A 1 H50C H 0.8526 0.4431 -0.2377 0.105 Uiso 0.407(13) 1 calc PR A 1 C48A C 1.0000(10) 0.2448(8) -0.3260(6) 0.066(3) Uani 0.593(13) 1 d PDU A 2 H48D H 0.9911 0.2658 -0.3861 0.099 Uiso 0.593(13) 1 calc PR A 2 H48E H 0.9544 0.1611 -0.3433 0.099 Uiso 0.593(13) 1 calc PR A 2 H48F H 1.0899 0.2607 -0.2868 0.099 Uiso 0.593(13) 1 calc PR A 2 C49A C 1.0118(15) 0.4494(7) -0.2456(7) 0.098(4) Uani 0.593(13) 1 d PDU A 2 H49D H 0.9995 0.4650 -0.3082 0.147 Uiso 0.593(13) 1 calc PR A 2 H49E H 1.1026 0.4679 -0.2074 0.147 Uiso 0.593(13) 1 calc PR A 2 H49F H 0.9770 0.4983 -0.2087 0.147 Uiso 0.593(13) 1 calc PR A 2 C50A C 0.8032(8) 0.2895(13) -0.3296(9) 0.098(4) Uani 0.593(13) 1 d PDU A 2 H50D H 0.7952 0.3109 -0.3894 0.146 Uiso 0.593(13) 1 calc PR A 2 H50E H 0.7640 0.3335 -0.2933 0.146 Uiso 0.593(13) 1 calc PR A 2 H50F H 0.7607 0.2050 -0.3472 0.146 Uiso 0.593(13) 1 calc PR A 2 C51 C 0.8228(3) -0.0623(2) 0.1973(2) 0.0348(7) Uani 1 1 d . . . C52 C 0.7802(3) -0.0501(3) 0.2738(2) 0.0438(8) Uani 1 1 d . . . H52 H 0.8141 0.0226 0.3251 0.053 Uiso 1 1 calc R . . C53 C 0.6895(3) -0.1419(3) 0.2761(2) 0.0480(8) Uani 1 1 d . . . H53 H 0.6634 -0.1310 0.3294 0.058 Uiso 1 1 calc R . . C54 C 0.6349(3) -0.2512(3) 0.2012(2) 0.0412(7) Uani 1 1 d . B . C55 C 0.6763(3) -0.2624(3) 0.1243(2) 0.0400(7) Uani 1 1 d . . . H55 H 0.6412 -0.3348 0.0726 0.048 Uiso 1 1 calc R . . C56 C 0.7677(3) -0.1704(3) 0.1214(2) 0.0354(7) Uani 1 1 d . . . H56 H 0.7929 -0.1809 0.0676 0.043 Uiso 1 1 calc R . . C57 C 0.5367(3) -0.3538(3) 0.2079(3) 0.0563(10) Uani 1 1 d D . . C58 C 0.4788(6) -0.4601(5) 0.1165(4) 0.082(2) Uani 0.783(8) 1 d PDU B 1 H58A H 0.5465 -0.4826 0.1010 0.123 Uiso 0.783(8) 1 calc PR B 1 H58B H 0.4255 -0.4408 0.0614 0.123 Uiso 0.783(8) 1 calc PR B 1 H58C H 0.4271 -0.5256 0.1280 0.123 Uiso 0.783(8) 1 calc PR B 1 C59 C 0.4325(6) -0.3117(6) 0.2276(6) 0.103(3) Uani 0.783(8) 1 d PDU B 1 H59A H 0.4706 -0.2424 0.2863 0.155 Uiso 0.783(8) 1 calc PR B 1 H59B H 0.3756 -0.3744 0.2381 0.155 Uiso 0.783(8) 1 calc PR B 1 H59C H 0.3844 -0.2911 0.1712 0.155 Uiso 0.783(8) 1 calc PR B 1 C60 C 0.6072(6) -0.3912(6) 0.2970(5) 0.096(2) Uani 0.783(8) 1 d PDU B 1 H60A H 0.6458 -0.3232 0.3566 0.144 Uiso 0.783(8) 1 calc PR B 1 H60B H 0.6734 -0.4205 0.2851 0.144 Uiso 0.783(8) 1 calc PR B 1 H60C H 0.5467 -0.4533 0.3051 0.144 Uiso 0.783(8) 1 calc PR B 1 C58A C 0.4113(15) -0.387(2) 0.1149(13) 0.084(7) Uani 0.217(8) 1 d PDU B 2 H58D H 0.4310 -0.3941 0.0564 0.125 Uiso 0.217(8) 1 calc PR B 2 H58E H 0.3712 -0.3260 0.1223 0.125 Uiso 0.217(8) 1 calc PR B 2 H58F H 0.3533 -0.4625 0.1079 0.125 Uiso 0.217(8) 1 calc PR B 2 C59A C 0.513(2) -0.3271(17) 0.3003(12) 0.079(7) Uani 0.217(8) 1 d PDU B 2 H59D H 0.4872 -0.2564 0.3080 0.118 Uiso 0.217(8) 1 calc PR B 2 H59E H 0.5905 -0.3140 0.3568 0.118 Uiso 0.217(8) 1 calc PR B 2 H59F H 0.4454 -0.3935 0.2965 0.118 Uiso 0.217(8) 1 calc PR B 2 C60A C 0.582(2) -0.4625(14) 0.1968(17) 0.080(7) Uani 0.217(8) 1 d PDU B 2 H60D H 0.5987 -0.4784 0.1370 0.121 Uiso 0.217(8) 1 calc PR B 2 H60E H 0.5159 -0.5306 0.1924 0.121 Uiso 0.217(8) 1 calc PR B 2 H60F H 0.6595 -0.4475 0.2538 0.121 Uiso 0.217(8) 1 calc PR B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0356(4) 0.0357(4) 0.0341(4) 0.0121(3) 0.0131(3) 0.0067(3) C1 0.0405(16) 0.0356(16) 0.0339(16) 0.0122(13) 0.0155(14) 0.0091(13) C2 0.0358(16) 0.0388(16) 0.0380(17) 0.0135(13) 0.0146(14) 0.0067(13) C3 0.0385(16) 0.0336(15) 0.0353(16) 0.0121(13) 0.0164(14) 0.0105(13) C4 0.0423(17) 0.0370(16) 0.0358(17) 0.0137(13) 0.0155(14) 0.0097(13) C11 0.0377(16) 0.0394(17) 0.0408(17) 0.0198(14) 0.0162(14) 0.0101(13) C12 0.0423(19) 0.057(2) 0.058(2) 0.0182(18) 0.0078(17) 0.0169(17) C13 0.048(2) 0.079(3) 0.077(3) 0.027(2) 0.010(2) 0.029(2) C14 0.062(2) 0.077(3) 0.091(3) 0.041(3) 0.037(2) 0.042(2) C15 0.076(3) 0.060(2) 0.071(3) 0.021(2) 0.037(2) 0.035(2) C16 0.053(2) 0.053(2) 0.052(2) 0.0148(17) 0.0195(17) 0.0200(17) B1 0.0375(18) 0.0353(18) 0.0344(18) 0.0108(15) 0.0114(15) 0.0033(15) C21 0.0372(16) 0.0390(16) 0.0344(16) 0.0148(13) 0.0107(13) 0.0102(13) F22 0.0483(10) 0.0456(11) 0.0597(12) 0.0125(9) 0.0268(9) 0.0024(8) C22 0.0399(16) 0.0373(17) 0.0431(18) 0.0123(14) 0.0174(15) 0.0102(14) F23 0.0644(13) 0.0408(11) 0.0749(15) 0.0061(10) 0.0205(11) -0.0061(10) C23 0.0465(18) 0.0364(18) 0.048(2) 0.0126(15) 0.0096(16) 0.0019(15) F24 0.1066(18) 0.0471(12) 0.0621(14) -0.0053(10) 0.0337(13) 0.0083(12) C24 0.069(2) 0.0379(18) 0.044(2) 0.0086(15) 0.0192(18) 0.0140(17) F25 0.1001(17) 0.0725(15) 0.0658(14) 0.0178(12) 0.0529(14) 0.0268(13) C25 0.067(2) 0.051(2) 0.045(2) 0.0207(16) 0.0292(18) 0.0250(18) F26 0.0621(12) 0.0560(12) 0.0679(13) 0.0121(10) 0.0393(11) 0.0020(10) C26 0.0458(18) 0.0406(18) 0.0432(18) 0.0166(15) 0.0172(15) 0.0083(15) C31 0.0369(16) 0.0310(15) 0.0318(16) 0.0076(12) 0.0080(13) 0.0025(12) F32 0.0552(11) 0.0733(13) 0.0394(10) 0.0218(9) 0.0224(9) 0.0204(10) C32 0.0418(17) 0.0400(17) 0.0338(17) 0.0109(13) 0.0115(14) 0.0056(14) F33 0.0581(12) 0.0877(15) 0.0641(13) 0.0237(12) 0.0343(11) 0.0303(11) C33 0.0435(18) 0.0425(18) 0.0475(19) 0.0113(15) 0.0223(16) 0.0098(14) F34 0.0538(12) 0.0741(14) 0.0666(14) 0.0207(11) 0.0168(10) 0.0320(11) C34 0.0398(18) 0.0414(18) 0.050(2) 0.0120(15) 0.0085(16) 0.0142(14) F35 0.0693(12) 0.0635(13) 0.0411(11) 0.0176(9) 0.0117(10) 0.0324(10) C35 0.0511(19) 0.0394(17) 0.0302(16) 0.0087(13) 0.0064(15) 0.0153(15) F36 0.0576(11) 0.0607(12) 0.0407(10) 0.0216(9) 0.0224(9) 0.0241(9) C36 0.0423(17) 0.0336(16) 0.0358(17) 0.0068(13) 0.0154(14) 0.0075(13) C41 0.0369(15) 0.0404(16) 0.0330(16) 0.0155(13) 0.0149(13) 0.0127(13) C42 0.0449(17) 0.0381(17) 0.0396(18) 0.0148(14) 0.0158(15) 0.0056(14) C43 0.0457(18) 0.0443(18) 0.0356(17) 0.0124(14) 0.0139(14) 0.0073(15) C44 0.0429(17) 0.0500(19) 0.0370(17) 0.0183(15) 0.0181(14) 0.0185(15) C45 0.062(2) 0.0402(18) 0.048(2) 0.0228(16) 0.0209(17) 0.0107(16) C46 0.0540(19) 0.0379(17) 0.0373(18) 0.0119(14) 0.0154(15) 0.0074(15) C47 0.059(2) 0.064(2) 0.047(2) 0.0328(17) 0.0276(17) 0.0271(18) C48 0.091(7) 0.122(9) 0.076(7) 0.065(7) 0.048(6) 0.046(6) C49 0.104(8) 0.070(7) 0.044(5) 0.026(5) 0.012(5) 0.008(5) C50 0.087(7) 0.064(6) 0.055(6) 0.038(5) 0.015(5) 0.016(5) C48A 0.093(6) 0.076(5) 0.053(4) 0.032(4) 0.043(4) 0.038(4) C49A 0.155(8) 0.071(5) 0.084(5) 0.044(4) 0.064(6) 0.024(5) C50A 0.081(5) 0.150(8) 0.086(6) 0.078(6) 0.027(4) 0.051(5) C51 0.0347(15) 0.0332(15) 0.0357(16) 0.0129(13) 0.0124(13) 0.0095(12) C52 0.0522(19) 0.0358(17) 0.0379(17) 0.0048(13) 0.0218(15) 0.0045(14) C53 0.056(2) 0.0399(18) 0.0467(19) 0.0051(15) 0.0308(17) 0.0044(15) C54 0.0399(17) 0.0403(17) 0.0443(18) 0.0108(14) 0.0225(15) 0.0078(14) C55 0.0399(16) 0.0339(16) 0.0402(17) 0.0053(13) 0.0164(14) 0.0057(13) C56 0.0358(15) 0.0392(16) 0.0311(15) 0.0121(13) 0.0145(13) 0.0087(13) C57 0.058(2) 0.048(2) 0.058(2) 0.0078(17) 0.0354(19) -0.0036(17) C58 0.092(4) 0.054(3) 0.079(4) -0.001(3) 0.051(3) -0.022(3) C59 0.076(4) 0.086(4) 0.139(6) -0.003(4) 0.079(4) -0.007(3) C60 0.108(5) 0.088(4) 0.086(4) 0.047(4) 0.042(4) -0.005(3) C58A 0.071(10) 0.089(11) 0.082(10) 0.039(8) 0.031(8) -0.003(7) C59A 0.078(10) 0.071(10) 0.079(10) 0.032(8) 0.043(8) -0.017(7) C60A 0.086(10) 0.066(9) 0.088(11) 0.034(8) 0.038(8) 0.009(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C3 1.783(3) . ? S1 C11 1.786(3) . ? S1 C1 1.794(3) . ? C1 C2 1.326(4) . ? C1 C41 1.486(4) . ? C2 B1 1.607(5) . ? C2 H2 0.9400 . ? C3 C4 1.340(4) . ? C3 C51 1.482(4) . ? C4 B1 1.601(4) . ? C4 H4 0.9400 . ? C11 C16 1.377(5) . ? C11 C12 1.381(4) . ? C12 C13 1.373(5) . ? C12 H12 0.9400 . ? C13 C14 1.372(6) . ? C13 H13 0.9400 . ? C14 C15 1.369(6) . ? C14 H14 0.9400 . ? C15 C16 1.387(5) . ? C15 H15 0.9400 . ? C16 H16 0.9400 . ? B1 C21 1.659(5) . ? B1 C31 1.660(5) . ? C21 C26 1.381(4) . ? C21 C22 1.385(4) . ? F22 C22 1.352(4) . ? C22 C23 1.376(4) . ? F23 C23 1.347(4) . ? C23 C24 1.372(5) . ? F24 C24 1.343(4) . ? C24 C25 1.360(5) . ? F25 C25 1.348(4) . ? C25 C26 1.384(5) . ? F26 C26 1.352(4) . ? C31 C36 1.381(4) . ? C31 C32 1.385(4) . ? F32 C32 1.362(4) . ? C32 C33 1.377(5) . ? F33 C33 1.350(4) . ? C33 C34 1.371(5) . ? F34 C34 1.338(4) . ? C34 C35 1.372(5) . ? F35 C35 1.345(4) . ? C35 C36 1.374(4) . ? F36 C36 1.360(3) . ? C41 C42 1.386(4) . ? C41 C46 1.391(4) . ? C42 C43 1.389(4) . ? C42 H42 0.9400 . ? C43 C44 1.383(4) . ? C43 H43 0.9400 . ? C44 C45 1.385(4) . ? C44 C47 1.534(4) . ? C45 C46 1.391(4) . ? C45 H45 0.9400 . ? C46 H46 0.9400 . ? C47 C48 1.499(9) . ? C47 C49 1.512(9) . ? C47 C50A 1.516(8) . ? C47 C49A 1.519(8) . ? C47 C50 1.540(9) . ? C47 C48A 1.545(7) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C48 H48C 0.9700 . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C49 H49C 0.9700 . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 H50C 0.9700 . ? C48A H48D 0.9700 . ? C48A H48E 0.9700 . ? C48A H48F 0.9700 . ? C49A H49D 0.9700 . ? C49A H49E 0.9700 . ? C49A H49F 0.9700 . ? C50A H50D 0.9700 . ? C50A H50E 0.9700 . ? C50A H50F 0.9700 . ? C51 C52 1.387(4) . ? C51 C56 1.394(4) . ? C52 C53 1.371(4) . ? C52 H52 0.9400 . ? C53 C54 1.396(4) . ? C53 H53 0.9400 . ? C54 C55 1.383(4) . ? C54 C57 1.539(4) . ? C55 C56 1.382(4) . ? C55 H55 0.9400 . ? C56 H56 0.9400 . ? C57 C59A 1.487(12) . ? C57 C58 1.500(6) . ? C57 C59 1.510(6) . ? C57 C60A 1.526(13) . ? C57 C60 1.545(7) . ? C57 C58A 1.554(12) . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C58 H58C 0.9700 . ? C59 H59A 0.9700 . ? C59 H59B 0.9700 . ? C59 H59C 0.9700 . ? C60 H60A 0.9700 . ? C60 H60B 0.9700 . ? C60 H60C 0.9700 . ? C58A H58D 0.9700 . ? C58A H58E 0.9700 . ? C58A H58F 0.9700 . ? C59A H59D 0.9700 . ? C59A H59E 0.9700 . ? C59A H59F 0.9700 . ? C60A H60D 0.9700 . ? C60A H60E 0.9700 . ? C60A H60F 0.9700 . ? 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 S1 C11 102.57(14) . . ? C3 S1 C1 107.42(14) . . ? C11 S1 C1 102.42(14) . . ? C2 C1 C41 127.5(3) . . ? C2 C1 S1 120.8(2) . . ? C41 C1 S1 111.7(2) . . ? C1 C2 B1 130.1(3) . . ? C1 C2 H2 115.0 . . ? B1 C2 H2 115.0 . . ? C4 C3 C51 127.3(3) . . ? C4 C3 S1 121.4(2) . . ? C51 C3 S1 111.3(2) . . ? C3 C4 B1 129.3(3) . . ? C3 C4 H4 115.4 . . ? B1 C4 H4 115.4 . . ? C16 C11 C12 122.1(3) . . ? C16 C11 S1 120.9(2) . . ? C12 C11 S1 117.1(3) . . ? C13 C12 C11 118.8(4) . . ? C13 C12 H12 120.6 . . ? C11 C12 H12 120.6 . . ? C14 C13 C12 120.1(4) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C15 C14 C13 120.5(4) . . ? C15 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C14 C15 C16 120.7(4) . . ? C14 C15 H15 119.6 . . ? C16 C15 H15 119.6 . . ? C11 C16 C15 117.7(3) . . ? C11 C16 H16 121.1 . . ? C15 C16 H16 121.1 . . ? C4 B1 C2 110.9(2) . . ? C4 B1 C21 112.9(3) . . ? C2 B1 C21 107.0(2) . . ? C4 B1 C31 107.3(2) . . ? C2 B1 C31 112.6(3) . . ? C21 B1 C31 106.0(2) . . ? C26 C21 C22 113.8(3) . . ? C26 C21 B1 126.5(3) . . ? C22 C21 B1 119.7(3) . . ? F22 C22 C23 116.0(3) . . ? F22 C22 C21 119.7(3) . . ? C23 C22 C21 124.3(3) . . ? F23 C23 C24 120.1(3) . . ? F23 C23 C22 120.5(3) . . ? C24 C23 C22 119.4(3) . . ? F24 C24 C25 120.8(3) . . ? F24 C24 C23 120.2(3) . . ? C25 C24 C23 118.9(3) . . ? F25 C25 C24 119.1(3) . . ? F25 C25 C26 120.7(3) . . ? C24 C25 C26 120.2(3) . . ? F26 C26 C21 120.8(3) . . ? F26 C26 C25 115.7(3) . . ? C21 C26 C25 123.5(3) . . ? C36 C31 C32 113.1(3) . . ? C36 C31 B1 120.3(3) . . ? C32 C31 B1 126.5(3) . . ? F32 C32 C33 115.3(3) . . ? F32 C32 C31 120.6(3) . . ? C33 C32 C31 124.1(3) . . ? F33 C33 C34 119.3(3) . . ? F33 C33 C32 120.7(3) . . ? C34 C33 C32 120.0(3) . . ? F34 C34 C33 120.4(3) . . ? F34 C34 C35 121.0(3) . . ? C33 C34 C35 118.5(3) . . ? F35 C35 C34 119.8(3) . . ? F35 C35 C36 120.7(3) . . ? C34 C35 C36 119.4(3) . . ? F36 C36 C35 115.8(3) . . ? F36 C36 C31 119.3(3) . . ? C35 C36 C31 124.9(3) . . ? C42 C41 C46 117.2(3) . . ? C42 C41 C1 122.7(3) . . ? C46 C41 C1 120.0(3) . . ? C41 C42 C43 121.4(3) . . ? C41 C42 H42 119.3 . . ? C43 C42 H42 119.3 . . ? C44 C43 C42 121.8(3) . . ? C44 C43 H43 119.1 . . ? C42 C43 H43 119.1 . . ? C43 C44 C45 116.5(3) . . ? C43 C44 C47 121.1(3) . . ? C45 C44 C47 122.4(3) . . ? C44 C45 C46 122.3(3) . . ? C44 C45 H45 118.8 . . ? C46 C45 H45 118.8 . . ? C45 C46 C41 120.7(3) . . ? C45 C46 H46 119.7 . . ? C41 C46 H46 119.7 . . ? C48 C47 C49 111.8(7) . . ? C48 C47 C50A 136.8(7) . . ? C49 C47 C50A 32.3(6) . . ? C48 C47 C49A 74.4(6) . . ? C49 C47 C49A 129.5(7) . . ? C50A C47 C49A 109.1(7) . . ? C48 C47 C44 107.1(5) . . ? C49 C47 C44 111.9(6) . . ? C50A C47 C44 110.0(5) . . ? C49A C47 C44 113.4(4) . . ? C48 C47 C50 108.9(6) . . ? C49 C47 C50 107.0(6) . . ? C50A C47 C50 78.1(6) . . ? C49A C47 C50 35.6(5) . . ? C44 C47 C50 110.0(5) . . ? C48 C47 C48A 38.1(6) . . ? C49 C47 C48A 76.5(6) . . ? C50A C47 C48A 107.1(6) . . ? C49A C47 C48A 107.7(5) . . ? C44 C47 C48A 109.3(3) . . ? C50 C47 C48A 135.3(6) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C47 C48A H48D 109.5 . . ? C47 C48A H48E 109.5 . . ? H48D C48A H48E 109.5 . . ? C47 C48A H48F 109.5 . . ? H48D C48A H48F 109.5 . . ? H48E C48A H48F 109.5 . . ? C47 C49A H49D 109.5 . . ? C47 C49A H49E 109.5 . . ? H49D C49A H49E 109.5 . . ? C47 C49A H49F 109.5 . . ? H49D C49A H49F 109.5 . . ? H49E C49A H49F 109.5 . . ? C47 C50A H50D 109.5 . . ? C47 C50A H50E 109.5 . . ? H50D C50A H50E 109.5 . . ? C47 C50A H50F 109.5 . . ? H50D C50A H50F 109.5 . . ? H50E C50A H50F 109.5 . . ? C52 C51 C56 117.6(3) . . ? C52 C51 C3 120.3(3) . . ? C56 C51 C3 122.0(3) . . ? C53 C52 C51 121.3(3) . . ? C53 C52 H52 119.3 . . ? C51 C52 H52 119.3 . . ? C52 C53 C54 121.6(3) . . ? C52 C53 H53 119.2 . . ? C54 C53 H53 119.2 . . ? C55 C54 C53 116.9(3) . . ? C55 C54 C57 122.8(3) . . ? C53 C54 C57 120.3(3) . . ? C56 C55 C54 122.0(3) . . ? C56 C55 H55 119.0 . . ? C54 C55 H55 119.0 . . ? C55 C56 C51 120.6(3) . . ? C55 C56 H56 119.7 . . ? C51 C56 H56 119.7 . . ? C59A C57 C58 132.5(7) . . ? C59A C57 C59 50.0(9) . . ? C58 C57 C59 109.9(4) . . ? C59A C57 C60A 110.0(12) . . ? C58 C57 C60A 55.5(9) . . ? C59 C57 C60A 141.5(8) . . ? C59A C57 C54 114.6(7) . . ? C58 C57 C54 112.9(3) . . ? C59 C57 C54 109.9(4) . . ? C60A C57 C54 108.5(8) . . ? C59A C57 C60 58.9(10) . . ? C58 C57 C60 108.4(4) . . ? C59 C57 C60 108.0(4) . . ? C60A C57 C60 56.9(9) . . ? C54 C57 C60 107.6(3) . . ? C59A C57 C58A 111.0(12) . . ? C58 C57 C58A 50.8(9) . . ? C59 C57 C58A 65.3(10) . . ? C60A C57 C58A 105.6(13) . . ? C54 C57 C58A 106.7(8) . . ? C60 C57 C58A 145.1(8) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C57 C60 H60A 109.5 . . ? C57 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C57 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C57 C58A H58D 109.5 . . ? C57 C58A H58E 109.5 . . ? H58D C58A H58E 109.5 . . ? C57 C58A H58F 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? C57 C59A H59D 109.5 . . ? C57 C59A H59E 109.5 . . ? H59D C59A H59E 109.5 . . ? C57 C59A H59F 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? C57 C60A H60D 109.5 . . ? C57 C60A H60E 109.5 . . ? H60D C60A H60E 109.5 . . ? C57 C60A H60F 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 S1 C1 C2 2.1(3) . . . . ? C11 S1 C1 C2 109.7(3) . . . . ? C3 S1 C1 C41 -178.6(2) . . . . ? C11 S1 C1 C41 -70.9(2) . . . . ? C41 C1 C2 B1 176.9(3) . . . . ? S1 C1 C2 B1 -3.8(5) . . . . ? C11 S1 C3 C4 -106.9(3) . . . . ? C1 S1 C3 C4 0.6(3) . . . . ? C11 S1 C3 C51 73.3(2) . . . . ? C1 S1 C3 C51 -179.2(2) . . . . ? C51 C3 C4 B1 177.8(3) . . . . ? S1 C3 C4 B1 -1.9(5) . . . . ? C3 S1 C11 C16 49.5(3) . . . . ? C1 S1 C11 C16 -61.8(3) . . . . ? C3 S1 C11 C12 -130.7(3) . . . . ? C1 S1 C11 C12 118.0(3) . . . . ? C16 C11 C12 C13 0.0(5) . . . . ? S1 C11 C12 C13 -179.8(3) . . . . ? C11 C12 C13 C14 -0.3(6) . . . . ? C12 C13 C14 C15 0.1(7) . . . . ? C13 C14 C15 C16 0.5(6) . . . . ? C12 C11 C16 C15 0.6(5) . . . . ? S1 C11 C16 C15 -179.6(3) . . . . ? C14 C15 C16 C11 -0.8(6) . . . . ? C3 C4 B1 C2 0.8(5) . . . . ? C3 C4 B1 C21 120.9(3) . . . . ? C3 C4 B1 C31 -122.7(3) . . . . ? C1 C2 B1 C4 2.5(5) . . . . ? C1 C2 B1 C21 -121.1(3) . . . . ? C1 C2 B1 C31 122.8(3) . . . . ? C4 B1 C21 C26 -3.2(4) . . . . ? C2 B1 C21 C26 119.1(3) . . . . ? C31 B1 C21 C26 -120.5(3) . . . . ? C4 B1 C21 C22 174.4(3) . . . . ? C2 B1 C21 C22 -63.3(3) . . . . ? C31 B1 C21 C22 57.1(3) . . . . ? C26 C21 C22 F22 -180.0(3) . . . . ? B1 C21 C22 F22 2.1(4) . . . . ? C26 C21 C22 C23 0.6(5) . . . . ? B1 C21 C22 C23 -177.4(3) . . . . ? F22 C22 C23 F23 0.6(5) . . . . ? C21 C22 C23 F23 -179.9(3) . . . . ? F22 C22 C23 C24 -179.1(3) . . . . ? C21 C22 C23 C24 0.4(5) . . . . ? F23 C23 C24 F24 0.1(5) . . . . ? C22 C23 C24 F24 179.8(3) . . . . ? F23 C23 C24 C25 179.4(3) . . . . ? C22 C23 C24 C25 -0.9(5) . . . . ? F24 C24 C25 F25 -1.0(5) . . . . ? C23 C24 C25 F25 179.7(3) . . . . ? F24 C24 C25 C26 179.8(3) . . . . ? C23 C24 C25 C26 0.5(5) . . . . ? C22 C21 C26 F26 179.8(3) . . . . ? B1 C21 C26 F26 -2.4(5) . . . . ? C22 C21 C26 C25 -1.0(5) . . . . ? B1 C21 C26 C25 176.8(3) . . . . ? F25 C25 C26 F26 0.5(5) . . . . ? C24 C25 C26 F26 179.7(3) . . . . ? F25 C25 C26 C21 -178.7(3) . . . . ? C24 C25 C26 C21 0.5(5) . . . . ? C4 B1 C31 C36 -66.9(3) . . . . ? C2 B1 C31 C36 170.7(3) . . . . ? C21 B1 C31 C36 54.0(3) . . . . ? C4 B1 C31 C32 117.2(3) . . . . ? C2 B1 C31 C32 -5.2(4) . . . . ? C21 B1 C31 C32 -121.8(3) . . . . ? C36 C31 C32 F32 -180.0(3) . . . . ? B1 C31 C32 F32 -3.9(4) . . . . ? C36 C31 C32 C33 -0.6(4) . . . . ? B1 C31 C32 C33 175.5(3) . . . . ? F32 C32 C33 F33 0.0(4) . . . . ? C31 C32 C33 F33 -179.5(3) . . . . ? F32 C32 C33 C34 177.6(3) . . . . ? C31 C32 C33 C34 -1.8(5) . . . . ? F33 C33 C34 F34 1.3(5) . . . . ? C32 C33 C34 F34 -176.4(3) . . . . ? F33 C33 C34 C35 -179.6(3) . . . . ? C32 C33 C34 C35 2.7(5) . . . . ? F34 C34 C35 F35 1.1(5) . . . . ? C33 C34 C35 F35 -178.0(3) . . . . ? F34 C34 C35 C36 177.8(3) . . . . ? C33 C34 C35 C36 -1.3(5) . . . . ? F35 C35 C36 F36 -3.3(4) . . . . ? C34 C35 C36 F36 -179.9(3) . . . . ? F35 C35 C36 C31 175.4(3) . . . . ? C34 C35 C36 C31 -1.2(5) . . . . ? C32 C31 C36 F36 -179.2(2) . . . . ? B1 C31 C36 F36 4.4(4) . . . . ? C32 C31 C36 C35 2.1(4) . . . . ? B1 C31 C36 C35 -174.3(3) . . . . ? C2 C1 C41 C42 146.8(3) . . . . ? S1 C1 C41 C42 -32.4(4) . . . . ? C2 C1 C41 C46 -30.8(5) . . . . ? S1 C1 C41 C46 149.9(2) . . . . ? C46 C41 C42 C43 0.7(5) . . . . ? C1 C41 C42 C43 -177.0(3) . . . . ? C41 C42 C43 C44 0.5(5) . . . . ? C42 C43 C44 C45 -0.8(5) . . . . ? C42 C43 C44 C47 176.4(3) . . . . ? C43 C44 C45 C46 0.0(5) . . . . ? C47 C44 C45 C46 -177.2(3) . . . . ? C44 C45 C46 C41 1.2(5) . . . . ? C42 C41 C46 C45 -1.5(5) . . . . ? C1 C41 C46 C45 176.3(3) . . . . ? C43 C44 C47 C48 -100.7(8) . . . . ? C45 C44 C47 C48 76.3(8) . . . . ? C43 C44 C47 C49 22.2(8) . . . . ? C45 C44 C47 C49 -160.7(8) . . . . ? C43 C44 C47 C50A 56.8(7) . . . . ? C45 C44 C47 C50A -126.2(7) . . . . ? C43 C44 C47 C49A 179.3(7) . . . . ? C45 C44 C47 C49A -3.6(8) . . . . ? C43 C44 C47 C50 141.1(7) . . . . ? C45 C44 C47 C50 -41.9(7) . . . . ? C43 C44 C47 C48A -60.5(6) . . . . ? C45 C44 C47 C48A 116.5(5) . . . . ? C4 C3 C51 C52 48.4(5) . . . . ? S1 C3 C51 C52 -131.9(3) . . . . ? C4 C3 C51 C56 -129.2(3) . . . . ? S1 C3 C51 C56 50.6(3) . . . . ? C56 C51 C52 C53 1.7(5) . . . . ? C3 C51 C52 C53 -176.0(3) . . . . ? C51 C52 C53 C54 -0.8(5) . . . . ? C52 C53 C54 C55 -0.2(5) . . . . ? C52 C53 C54 C57 177.9(3) . . . . ? C53 C54 C55 C56 0.3(5) . . . . ? C57 C54 C55 C56 -177.8(3) . . . . ? C54 C55 C56 C51 0.7(5) . . . . ? C52 C51 C56 C55 -1.6(4) . . . . ? C3 C51 C56 C55 176.0(3) . . . . ? C55 C54 C57 C59A 175.1(12) . . . . ? C53 C54 C57 C59A -2.8(12) . . . . ? C55 C54 C57 C58 -7.7(6) . . . . ? C53 C54 C57 C58 174.3(4) . . . . ? C55 C54 C57 C59 -130.7(5) . . . . ? C53 C54 C57 C59 51.3(5) . . . . ? C55 C54 C57 C60A 51.8(10) . . . . ? C53 C54 C57 C60A -126.2(10) . . . . ? C55 C54 C57 C60 111.9(4) . . . . ? C53 C54 C57 C60 -66.1(5) . . . . ? C55 C54 C57 C58A -61.6(11) . . . . ? C53 C54 C57 C58A 120.4(11) . . . . ? _diffrn_measured_fraction_theta_max 0.952 _diffrn_reflns_theta_full 67.53 _diffrn_measured_fraction_theta_full 0.952 _refine_diff_density_max 0.289 _refine_diff_density_min -0.247 _refine_diff_density_rms 0.051 #============================================================================= # end of cif data for "erk7250" (compound 7) #============================================================================= #============================================================================= # end of cif file #============================================================================= _database_code_depnum_ccdc_archive 'CCDC 964463' ####################################################################### # # 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_erk7378 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H19 B F10 S' _chemical_formula_weight 612.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.0405(12) _cell_length_b 14.1582(12) _cell_length_c 16.0389(9) _cell_angle_alpha 70.793(5) _cell_angle_beta 80.041(5) _cell_angle_gamma 69.281(3) _cell_volume 2810.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 6882 _cell_measurement_theta_min 0.88 _cell_measurement_theta_max 68.25 _exptl_crystal_description needle _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.447 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1240 _exptl_absorpt_coefficient_mu 1.808 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8399 _exptl_absorpt_correction_T_max 0.9821 _exptl_absorpt_process_details 'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD APEXII' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28498 _diffrn_reflns_av_R_equivalents 0.172 _diffrn_reflns_av_sigmaI/netI 0.1347 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 66.38 _reflns_number_total 8081 _reflns_number_gt 3343 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (BrukerAXS, 2000)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Two tBu groups are disordered over two positions. Several restraints (SADI, SAME, ISOR and SIMU) were used in order to improve refinement stability. ; _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^)+(0.0784P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8081 _refine_ls_number_parameters 843 _refine_ls_number_restraints 278 _refine_ls_R_factor_all 0.1918 _refine_ls_R_factor_gt 0.0696 _refine_ls_wR_factor_ref 0.2037 _refine_ls_wR_factor_gt 0.1472 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1A S 0.70197(14) 0.02017(14) 0.18967(12) 0.0618(5) Uani 1 1 d . . . B1A B 0.7034(6) -0.1063(7) 0.3050(5) 0.059(2) Uani 1 1 d . . . C1A C 0.7577(5) -0.0991(5) 0.1583(5) 0.0571(19) Uani 1 1 d . . . C2A C 0.7601(5) -0.1710(6) 0.2371(4) 0.0571(19) Uani 1 1 d . . . H2A H 0.7894 -0.2446 0.2497 0.069 Uiso 1 1 calc R . . C11A C 0.5790(5) 0.0813(6) 0.1477(4) 0.0581(19) Uani 1 1 d . . . C12A C 0.5300(6) 0.0257(6) 0.1249(5) 0.071(2) Uani 1 1 d . . . H12A H 0.5607 -0.0466 0.1304 0.085 Uiso 1 1 calc R . . C13A C 0.4327(7) 0.0804(7) 0.0932(5) 0.082(2) Uani 1 1 d . . . H13A H 0.3973 0.0439 0.0779 0.098 Uiso 1 1 calc R . . C14A C 0.3874(7) 0.1870(8) 0.0840(5) 0.088(3) Uani 1 1 d . . . H14A H 0.3223 0.2226 0.0619 0.106 Uiso 1 1 calc R . . C15A C 0.4383(7) 0.2409(7) 0.1073(6) 0.092(3) Uani 1 1 d . . . H15A H 0.4077 0.3132 0.1017 0.111 Uiso 1 1 calc R . . C16A C 0.5351(6) 0.1879(6) 0.1392(5) 0.072(2) Uani 1 1 d . . . H16A H 0.5704 0.2243 0.1548 0.087 Uiso 1 1 calc R . . C21A C 0.7934(5) -0.0986(6) 0.0661(5) 0.0569(19) Uani 1 1 d . . . C22A C 0.7995(7) -0.0090(6) 0.0014(5) 0.083(3) Uani 1 1 d . . . H22A H 0.7786 0.0554 0.0149 0.100 Uiso 1 1 calc R . . C23A C 0.8359(7) -0.0123(7) -0.0836(6) 0.093(3) Uani 1 1 d . A . H23A H 0.8410 0.0498 -0.1266 0.112 Uiso 1 1 calc R . . C25A C 0.8592(6) -0.1962(6) -0.0409(5) 0.069(2) Uani 1 1 d . A . H25A H 0.8801 -0.2606 -0.0543 0.083 Uiso 1 1 calc R . . C26A C 0.8230(5) -0.1920(6) 0.0437(5) 0.061(2) Uani 1 1 d . . . H26A H 0.8182 -0.2539 0.0873 0.073 Uiso 1 1 calc R . . C24A C 0.8647(6) -0.1042(7) -0.1068(5) 0.077(2) Uani 1 1 d D . . C27A C 0.9138(10) -0.1087(9) -0.2011(7) 0.087(4) Uani 0.700(11) 1 d PDU A 1 C28A C 1.0045(10) -0.0677(11) -0.2231(8) 0.124(6) Uani 0.700(11) 1 d PDU A 1 H28A H 1.0557 -0.1116 -0.1807 0.186 Uiso 0.700(11) 1 calc PR A 1 H28B H 0.9821 0.0044 -0.2203 0.186 Uiso 0.700(11) 1 calc PR A 1 H28C H 1.0334 -0.0698 -0.2822 0.186 Uiso 0.700(11) 1 calc PR A 1 C29A C 0.8268(10) -0.0344(11) -0.2627(8) 0.116(6) Uani 0.700(11) 1 d PDU A 1 H29A H 0.8052 0.0357 -0.2553 0.175 Uiso 0.700(11) 1 calc PR A 1 H29B H 0.7695 -0.0614 -0.2475 0.175 Uiso 0.700(11) 1 calc PR A 1 H29C H 0.8510 -0.0308 -0.3237 0.175 Uiso 0.700(11) 1 calc PR A 1 C30A C 0.9453(12) -0.2216(9) -0.2092(9) 0.116(6) Uani 0.700(11) 1 d PDU A 1 H30A H 0.9802 -0.2234 -0.2667 0.174 Uiso 0.700(11) 1 calc PR A 1 H30B H 0.8849 -0.2423 -0.2028 0.174 Uiso 0.700(11) 1 calc PR A 1 H30C H 0.9906 -0.2701 -0.1631 0.174 Uiso 0.700(11) 1 calc PR A 1 C27C C 0.8859(16) -0.1087(17) -0.2049(11) 0.065(8) Uani 0.300(11) 1 d PDU A 2 C28C C 0.886(3) -0.0009(19) -0.2702(17) 0.104(12) Uani 0.300(11) 1 d PDU A 2 H28D H 0.9033 -0.0073 -0.3298 0.157 Uiso 0.300(11) 1 calc PR A 2 H28E H 0.9364 0.0218 -0.2544 0.157 Uiso 0.300(11) 1 calc PR A 2 H28F H 0.8192 0.0507 -0.2676 0.157 Uiso 0.300(11) 1 calc PR A 2 C29C C 0.813(2) -0.147(2) -0.2370(16) 0.096(11) Uani 0.300(11) 1 d PDU A 2 H29D H 0.8287 -0.1411 -0.2994 0.143 Uiso 0.300(11) 1 calc PR A 2 H29E H 0.7431 -0.1031 -0.2282 0.143 Uiso 0.300(11) 1 calc PR A 2 H29F H 0.8207 -0.2195 -0.2037 0.143 Uiso 0.300(11) 1 calc PR A 2 C30C C 0.9942(16) -0.186(2) -0.2137(16) 0.068(9) Uani 0.300(11) 1 d PDU A 2 H30D H 0.9973 -0.2562 -0.1748 0.102 Uiso 0.300(11) 1 calc PR A 2 H30E H 1.0435 -0.1628 -0.1974 0.102 Uiso 0.300(11) 1 calc PR A 2 H30F H 1.0099 -0.1889 -0.2744 0.102 Uiso 0.300(11) 1 calc PR A 2 C31A C 0.5894(5) -0.1044(6) 0.3409(4) 0.0524(18) Uani 1 1 d . . . F32A F 0.6103(3) -0.2706(4) 0.3238(3) 0.0864(13) Uani 1 1 d U . . C32A C 0.5504(6) -0.1839(6) 0.3483(5) 0.063(2) Uani 1 1 d . . . F33A F 0.4200(4) -0.2640(4) 0.3862(3) 0.1029(16) Uani 1 1 d U . . C33A C 0.4520(7) -0.1831(7) 0.3796(5) 0.070(2) Uani 1 1 d . . . F34A F 0.2940(4) -0.0994(4) 0.4431(3) 0.1000(15) Uani 1 1 d U . . C34A C 0.3905(6) -0.1012(7) 0.4096(5) 0.071(2) Uani 1 1 d . . . F35A F 0.3615(4) 0.0626(4) 0.4322(3) 0.1028(15) Uani 1 1 d U . . C35A C 0.4232(7) -0.0197(7) 0.4040(5) 0.069(2) Uani 1 1 d . . . F36A F 0.5515(3) 0.0585(3) 0.3678(3) 0.0818(13) Uani 1 1 d U . . C36A C 0.5207(6) -0.0233(6) 0.3710(5) 0.061(2) Uani 1 1 d . . . C41A C 0.7707(5) -0.1086(6) 0.3772(4) 0.0524(18) Uani 1 1 d . . . F42A F 0.7797(3) -0.2848(3) 0.4412(2) 0.0765(12) Uani 1 1 d U . . C42A C 0.8072(6) -0.2007(6) 0.4410(5) 0.0604(19) Uani 1 1 d . . . F43A F 0.9025(4) -0.3139(4) 0.5649(3) 0.0957(15) Uani 1 1 d U . . C43A C 0.8718(6) -0.2198(6) 0.5053(5) 0.066(2) Uani 1 1 d . . . F44A F 0.9633(3) -0.1523(4) 0.5674(3) 0.0973(15) Uani 1 1 d U . . C44A C 0.8999(6) -0.1374(7) 0.5061(5) 0.070(2) Uani 1 1 d . . . F45A F 0.8921(3) 0.0408(4) 0.4484(3) 0.0895(14) Uani 1 1 d U . . C45A C 0.8653(6) -0.0422(7) 0.4473(5) 0.067(2) Uani 1 1 d . . . F46A F 0.7674(3) 0.0710(3) 0.3289(3) 0.0837(13) Uani 1 1 d U . . C46A C 0.7999(6) -0.0280(6) 0.3846(5) 0.065(2) Uani 1 1 d . . . S1B S 0.71528(15) 0.34346(15) 0.28382(11) 0.0618(5) Uani 1 1 d . . . B1B B 0.7214(7) 0.4678(6) 0.1680(5) 0.058(2) Uani 1 1 d . . . C1B C 0.7743(5) 0.4226(5) 0.3089(4) 0.0528(18) Uani 1 1 d . . . C2B C 0.7819(5) 0.4916(5) 0.2297(4) 0.0591(19) Uani 1 1 d . . . H2B H 0.8154 0.5425 0.2141 0.071 Uiso 1 1 calc R . . C11B C 0.5916(5) 0.3677(6) 0.3414(4) 0.0544(18) Uani 1 1 d . . . C12B C 0.5445(6) 0.4585(6) 0.3662(5) 0.068(2) Uani 1 1 d . . . H12B H 0.5750 0.5117 0.3517 0.082 Uiso 1 1 calc R . . C13B C 0.4498(7) 0.4690(7) 0.4138(5) 0.082(2) Uani 1 1 d . . . H13B H 0.4162 0.5299 0.4320 0.099 Uiso 1 1 calc R . . C14B C 0.4053(6) 0.3913(8) 0.4340(5) 0.079(2) Uani 1 1 d . . . H14B H 0.3417 0.3992 0.4662 0.095 Uiso 1 1 calc R . . C15B C 0.4541(7) 0.3012(7) 0.4073(6) 0.086(3) Uani 1 1 d . . . H15B H 0.4238 0.2480 0.4209 0.104 Uiso 1 1 calc R . . C16B C 0.5479(6) 0.2904(6) 0.3603(4) 0.066(2) Uani 1 1 d . . . H16B H 0.5814 0.2298 0.3414 0.080 Uiso 1 1 calc R . . C21B C 0.8041(5) 0.4030(5) 0.3988(4) 0.0527(18) Uani 1 1 d . . . C22B C 0.8036(6) 0.3113(6) 0.4655(5) 0.068(2) Uani 1 1 d . . . H22B H 0.7871 0.2587 0.4531 0.081 Uiso 1 1 calc R . . C23B C 0.8271(6) 0.2963(6) 0.5502(5) 0.074(2) Uani 1 1 d . B . H23B H 0.8245 0.2343 0.5949 0.089 Uiso 1 1 calc R . . C25B C 0.8578(6) 0.4601(6) 0.5034(5) 0.066(2) Uani 1 1 d . B . H25B H 0.8778 0.5110 0.5151 0.079 Uiso 1 1 calc R . . C26B C 0.8324(6) 0.4763(6) 0.4188(5) 0.064(2) Uani 1 1 d . . . H26B H 0.8345 0.5385 0.3743 0.077 Uiso 1 1 calc R . . C24B C 0.8543(5) 0.3703(6) 0.5705(4) 0.061(2) Uani 1 1 d D . . C27B C 0.8868(10) 0.3503(10) 0.6641(7) 0.069(5) Uani 0.615(12) 1 d PDU B 1 C28B C 0.9176(12) 0.2338(9) 0.7149(9) 0.100(6) Uani 0.615(12) 1 d PDU B 1 H28G H 0.9697 0.1940 0.6799 0.150 Uiso 0.615(12) 1 calc PR B 1 H28H H 0.8585 0.2098 0.7267 0.150 Uiso 0.615(12) 1 calc PR B 1 H28I H 0.9443 0.2230 0.7703 0.150 Uiso 0.615(12) 1 calc PR B 1 C29B C 0.7933(9) 0.4134(12) 0.7098(8) 0.091(5) Uani 0.615(12) 1 d PDU B 1 H29G H 0.7358 0.3901 0.7108 0.136 Uiso 0.615(12) 1 calc PR B 1 H29H H 0.7770 0.4878 0.6778 0.136 Uiso 0.615(12) 1 calc PR B 1 H29I H 0.8075 0.4023 0.7700 0.136 Uiso 0.615(12) 1 calc PR B 1 C30B C 0.9748(10) 0.3913(11) 0.6590(7) 0.084(5) Uani 0.615(12) 1 d PDU B 1 H30G H 0.9834 0.3925 0.7173 0.126 Uiso 0.615(12) 1 calc PR B 1 H30H H 0.9602 0.4621 0.6186 0.126 Uiso 0.615(12) 1 calc PR B 1 H30I H 1.0370 0.3454 0.6378 0.126 Uiso 0.615(12) 1 calc PR B 1 C27D C 0.8696(15) 0.3614(15) 0.6665(10) 0.063(7) Uani 0.385(12) 1 d PDU B 2 C28D C 0.7890(15) 0.3243(19) 0.7318(12) 0.082(8) Uani 0.385(12) 1 d PDU B 2 H28J H 0.7944 0.3301 0.7892 0.123 Uiso 0.385(12) 1 calc PR B 2 H28K H 0.7992 0.2513 0.7366 0.123 Uiso 0.385(12) 1 calc PR B 2 H28L H 0.7218 0.3677 0.7111 0.123 Uiso 0.385(12) 1 calc PR B 2 C29D C 0.9725(16) 0.277(2) 0.6898(15) 0.102(9) Uani 0.385(12) 1 d PDU B 2 H29J H 0.9633 0.2217 0.7427 0.153 Uiso 0.385(12) 1 calc PR B 2 H29K H 1.0190 0.3079 0.7002 0.153 Uiso 0.385(12) 1 calc PR B 2 H29L H 1.0007 0.2463 0.6412 0.153 Uiso 0.385(12) 1 calc PR B 2 C30D C 0.870(2) 0.4651(16) 0.6760(15) 0.108(9) Uani 0.385(12) 1 d PDU B 2 H30J H 0.8012 0.5148 0.6713 0.163 Uiso 0.385(12) 1 calc PR B 2 H30K H 0.9148 0.4940 0.6295 0.163 Uiso 0.385(12) 1 calc PR B 2 H30L H 0.8937 0.4524 0.7331 0.163 Uiso 0.385(12) 1 calc PR B 2 C31B C 0.6087(6) 0.5438(6) 0.1454(4) 0.061(2) Uani 1 1 d . . . F32B F 0.6403(3) 0.6922(3) 0.1575(3) 0.0846(13) Uani 1 1 d U . . C32B C 0.5753(7) 0.6494(7) 0.1424(5) 0.065(2) Uani 1 1 d . . . F33B F 0.4503(4) 0.8189(4) 0.1195(3) 0.1139(17) Uani 1 1 d U . . C33B C 0.4788(7) 0.7164(7) 0.1218(5) 0.076(2) Uani 1 1 d . . . F34F F 0.3146(4) 0.7433(4) 0.0809(3) 0.1124(17) Uani 1 1 d U . . C34B C 0.4106(6) 0.6794(8) 0.1024(5) 0.080(2) Uani 1 1 d . . . F35B F 0.3702(4) 0.5390(4) 0.0847(3) 0.1015(15) Uani 1 1 d U . . C35B C 0.4382(7) 0.5763(7) 0.1038(5) 0.077(2) Uani 1 1 d . . . F36B F 0.5599(3) 0.4101(3) 0.1258(3) 0.0815(13) Uani 1 1 d U . . C36B C 0.5359(6) 0.5124(6) 0.1249(5) 0.065(2) Uani 1 1 d . . . C41B C 0.7858(6) 0.4239(6) 0.0876(5) 0.060(2) Uani 1 1 d . . . F42B F 0.8255(4) 0.5807(4) 0.0338(3) 0.0918(14) Uani 1 1 d U . . C42B C 0.8369(7) 0.4846(7) 0.0264(6) 0.072(2) Uani 1 1 d . . . F43B F 0.9472(4) 0.5232(5) -0.1006(3) 0.1159(18) Uani 1 1 d U . . C43B C 0.9012(7) 0.4553(9) -0.0438(6) 0.086(3) Uani 1 1 d . . . F44B F 0.9744(4) 0.3320(4) -0.1219(3) 0.1119(18) Uani 1 1 d U . . C44B C 0.9127(7) 0.3621(9) -0.0535(6) 0.078(3) Uani 1 1 d . . . F45B F 0.8783(4) 0.2011(4) -0.0047(3) 0.1030(16) Uani 1 1 d U . . C45B C 0.8649(7) 0.2969(7) 0.0048(6) 0.076(2) Uani 1 1 d . . . F46B F 0.7567(4) 0.2580(4) 0.1284(3) 0.0854(13) Uani 1 1 d U . . C46B C 0.8024(7) 0.3286(7) 0.0734(5) 0.071(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1A 0.0649(13) 0.0588(13) 0.0622(12) -0.0152(10) -0.0068(10) -0.0211(10) B1A 0.058(6) 0.063(6) 0.062(6) -0.022(5) -0.013(5) -0.017(5) C1A 0.056(5) 0.055(5) 0.059(5) -0.015(4) -0.001(4) -0.019(4) C2A 0.062(5) 0.058(5) 0.054(5) -0.011(4) -0.009(4) -0.023(4) C11A 0.065(5) 0.061(5) 0.054(4) -0.014(4) -0.012(4) -0.025(4) C12A 0.062(5) 0.072(6) 0.074(5) -0.026(4) -0.019(4) -0.005(5) C13A 0.091(7) 0.087(7) 0.078(6) -0.022(5) -0.011(5) -0.040(6) C14A 0.072(6) 0.082(7) 0.100(7) -0.018(6) -0.024(5) -0.012(6) C15A 0.077(7) 0.072(6) 0.112(7) -0.027(5) -0.025(6) 0.003(5) C16A 0.074(6) 0.063(6) 0.078(6) -0.024(5) -0.015(5) -0.013(5) C21A 0.051(5) 0.062(5) 0.054(5) -0.013(4) -0.003(4) -0.018(4) C22A 0.105(7) 0.063(6) 0.066(6) -0.006(5) 0.012(5) -0.028(5) C23A 0.118(8) 0.068(6) 0.073(7) -0.010(5) 0.009(6) -0.022(6) C25A 0.064(5) 0.070(6) 0.066(6) -0.022(5) -0.001(4) -0.011(4) C26A 0.065(5) 0.062(5) 0.051(5) -0.011(4) 0.002(4) -0.023(4) C24A 0.085(6) 0.081(7) 0.044(5) -0.005(5) -0.003(4) -0.013(5) C27A 0.094(8) 0.083(7) 0.059(7) -0.005(6) 0.000(6) -0.016(6) C28A 0.109(9) 0.131(10) 0.091(8) -0.011(7) 0.026(7) -0.025(7) C29A 0.123(9) 0.128(10) 0.077(8) -0.023(7) -0.011(7) -0.019(7) C30A 0.125(10) 0.121(9) 0.085(8) -0.036(7) -0.001(7) -0.015(7) C27C 0.064(11) 0.065(10) 0.053(10) -0.011(8) 0.010(8) -0.015(8) C28C 0.112(15) 0.106(15) 0.099(15) -0.028(10) -0.009(10) -0.040(10) C29C 0.096(14) 0.108(14) 0.080(13) -0.027(9) -0.004(9) -0.030(9) C30C 0.065(12) 0.080(13) 0.051(11) -0.029(9) 0.004(9) -0.009(9) C31A 0.058(5) 0.049(5) 0.058(4) -0.023(4) -0.007(4) -0.018(4) F32A 0.096(3) 0.082(3) 0.097(3) -0.044(3) 0.011(3) -0.038(3) C32A 0.068(6) 0.066(6) 0.062(5) -0.029(4) 0.002(4) -0.022(5) F33A 0.107(4) 0.101(4) 0.129(4) -0.038(3) 0.003(3) -0.066(3) C33A 0.077(6) 0.077(6) 0.078(6) -0.031(5) 0.004(5) -0.045(5) F34A 0.078(3) 0.108(4) 0.111(4) -0.022(3) 0.007(3) -0.042(3) C34A 0.055(6) 0.091(7) 0.068(5) -0.016(5) 0.001(4) -0.034(5) F35A 0.085(3) 0.099(4) 0.123(4) -0.050(3) 0.020(3) -0.024(3) C35A 0.066(6) 0.067(6) 0.077(6) -0.037(5) 0.004(5) -0.016(5) F36A 0.083(3) 0.072(3) 0.104(3) -0.040(2) 0.007(2) -0.033(2) C36A 0.069(6) 0.055(5) 0.066(5) -0.017(4) -0.010(4) -0.027(5) C41A 0.055(5) 0.051(5) 0.055(5) -0.017(4) 0.003(4) -0.024(4) F42A 0.092(3) 0.067(3) 0.072(3) -0.015(2) -0.014(2) -0.029(2) C42A 0.070(5) 0.063(6) 0.052(5) -0.016(4) 0.001(4) -0.029(4) F43A 0.114(4) 0.093(3) 0.065(3) -0.007(3) -0.027(3) -0.020(3) C43A 0.072(6) 0.061(6) 0.055(5) -0.008(4) -0.010(4) -0.014(5) F44A 0.090(3) 0.136(4) 0.076(3) -0.037(3) -0.021(3) -0.034(3) C44A 0.073(6) 0.088(7) 0.058(5) -0.029(5) -0.009(5) -0.026(5) F45A 0.094(3) 0.104(4) 0.096(3) -0.044(3) -0.003(3) -0.049(3) C45A 0.072(6) 0.069(6) 0.071(6) -0.026(5) -0.002(5) -0.031(5) F46A 0.097(3) 0.066(3) 0.095(3) -0.019(3) -0.020(3) -0.032(3) C46A 0.067(5) 0.061(5) 0.064(5) -0.009(4) -0.009(4) -0.023(4) S1B 0.0676(13) 0.0626(13) 0.0593(12) -0.0186(10) -0.0085(10) -0.0228(10) B1B 0.083(7) 0.040(5) 0.049(5) -0.006(4) -0.026(5) -0.014(5) C1B 0.054(5) 0.059(5) 0.051(4) -0.021(4) -0.006(4) -0.019(4) C2B 0.076(5) 0.053(5) 0.048(4) -0.002(4) -0.012(4) -0.027(4) C11B 0.058(5) 0.057(5) 0.049(4) -0.009(4) -0.006(4) -0.023(4) C12B 0.071(6) 0.066(6) 0.069(5) -0.023(5) -0.006(5) -0.017(5) C13B 0.090(7) 0.075(6) 0.073(6) -0.024(5) -0.006(5) -0.014(6) C14B 0.060(6) 0.093(7) 0.070(6) -0.011(5) 0.005(4) -0.024(6) C15B 0.081(7) 0.088(7) 0.094(7) -0.017(6) -0.006(6) -0.039(6) C16B 0.078(6) 0.069(6) 0.056(5) -0.019(4) 0.004(4) -0.031(5) C21B 0.050(4) 0.049(5) 0.053(5) -0.009(4) -0.006(4) -0.014(4) C22B 0.081(6) 0.067(6) 0.061(5) -0.009(4) -0.019(4) -0.032(5) C23B 0.093(6) 0.071(6) 0.054(5) 0.004(4) -0.021(4) -0.035(5) C25B 0.079(6) 0.070(6) 0.057(5) -0.018(4) -0.012(4) -0.029(5) C26B 0.089(6) 0.050(5) 0.057(5) -0.007(4) -0.009(4) -0.033(4) C24B 0.071(5) 0.064(5) 0.045(4) -0.008(4) -0.006(4) -0.024(4) C27B 0.081(8) 0.070(8) 0.049(7) -0.016(6) 0.000(6) -0.018(6) C28B 0.119(10) 0.093(9) 0.083(8) -0.005(7) -0.024(7) -0.040(7) C29B 0.082(8) 0.116(10) 0.065(7) -0.034(7) -0.004(6) -0.014(7) C30B 0.090(9) 0.111(9) 0.059(7) -0.021(6) -0.021(6) -0.037(7) C27D 0.066(10) 0.067(10) 0.055(10) -0.018(7) -0.009(8) -0.019(8) C28D 0.089(11) 0.090(11) 0.066(10) -0.029(8) 0.010(8) -0.028(8) C29D 0.100(12) 0.118(13) 0.083(11) -0.039(9) -0.018(9) -0.013(9) C30D 0.124(13) 0.114(13) 0.098(12) -0.032(9) -0.027(9) -0.040(9) C31B 0.082(6) 0.058(5) 0.046(4) -0.017(4) -0.012(4) -0.023(5) F32B 0.097(3) 0.069(3) 0.098(3) -0.029(2) -0.017(3) -0.030(3) C32B 0.078(6) 0.065(6) 0.056(5) -0.015(4) -0.006(4) -0.027(5) F33B 0.112(4) 0.068(3) 0.147(4) -0.029(3) -0.010(3) -0.014(3) C33B 0.082(7) 0.060(6) 0.085(6) -0.018(5) -0.017(5) -0.018(5) F34F 0.086(4) 0.091(3) 0.134(4) -0.012(3) -0.021(3) -0.010(3) C34B 0.047(5) 0.084(7) 0.084(6) -0.015(5) -0.021(5) 0.006(5) F35B 0.083(3) 0.110(4) 0.117(4) -0.027(3) -0.033(3) -0.030(3) C35B 0.074(6) 0.074(7) 0.082(6) -0.021(5) -0.027(5) -0.015(5) F36B 0.082(3) 0.070(3) 0.103(3) -0.029(2) -0.030(2) -0.022(2) C36B 0.081(6) 0.044(5) 0.066(5) -0.012(4) -0.023(4) -0.012(5) C41B 0.074(5) 0.059(5) 0.058(5) -0.020(4) -0.021(4) -0.022(5) F42B 0.113(4) 0.087(3) 0.078(3) -0.014(3) 0.002(3) -0.047(3) C42B 0.091(7) 0.067(6) 0.065(6) -0.019(5) -0.019(5) -0.027(5) F43B 0.117(4) 0.141(4) 0.083(3) -0.022(3) 0.013(3) -0.052(4) C43B 0.089(7) 0.122(9) 0.054(6) -0.023(6) -0.008(5) -0.045(7) F44B 0.095(4) 0.158(5) 0.067(3) -0.050(3) -0.013(3) -0.004(3) C44B 0.071(6) 0.117(9) 0.053(6) -0.044(6) -0.007(5) -0.018(6) F45B 0.102(4) 0.108(4) 0.111(4) -0.066(3) -0.021(3) -0.011(3) C45B 0.071(6) 0.085(7) 0.079(7) -0.039(6) -0.025(5) -0.013(5) F46B 0.096(3) 0.078(3) 0.096(3) -0.038(3) -0.011(3) -0.030(3) C46B 0.082(6) 0.078(7) 0.056(5) -0.022(5) -0.018(5) -0.019(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1A C11A 1.774(7) . ? S1A C1A 1.790(7) . ? S1A B1A 2.106(9) . ? B1A C2A 1.580(10) . ? B1A C31A 1.598(11) . ? B1A C41A 1.603(10) . ? C1A C2A 1.334(9) . ? C1A C21A 1.474(9) . ? C2A H2A 0.9400 . ? C11A C12A 1.374(9) . ? C11A C16A 1.383(9) . ? C12A C13A 1.399(10) . ? C12A H12A 0.9400 . ? C13A C14A 1.383(11) . ? C13A H13A 0.9400 . ? C14A C15A 1.377(10) . ? C14A H14A 0.9400 . ? C15A C16A 1.392(10) . ? C15A H15A 0.9400 . ? C16A H16A 0.9400 . ? C21A C22A 1.369(9) . ? C21A C26A 1.387(9) . ? C22A C23A 1.380(10) . ? C22A H22A 0.9400 . ? C23A C24A 1.375(10) . ? C23A H23A 0.9400 . ? C25A C26A 1.377(9) . ? C25A C24A 1.398(10) . ? C25A H25A 0.9400 . ? C26A H26A 0.9400 . ? C24A C27A 1.563(12) . ? C24A C27C 1.568(17) . ? C27A C28A 1.521(12) . ? C27A C30A 1.544(12) . ? C27A C29A 1.549(12) . ? C28A H28A 0.9700 . ? C28A H28B 0.9700 . ? C28A H28C 0.9700 . ? C29A H29A 0.9700 . ? C29A H29B 0.9700 . ? C29A H29C 0.9700 . ? C30A H30A 0.9700 . ? C30A H30B 0.9700 . ? C30A H30C 0.9700 . ? C27C C29C 1.535(15) . ? C27C C28C 1.543(15) . ? C27C C30C 1.545(15) . ? C28C H28D 0.9700 . ? C28C H28E 0.9700 . ? C28C H28F 0.9700 . ? C29C H29D 0.9700 . ? C29C H29E 0.9700 . ? C29C H29F 0.9700 . ? C30C H30D 0.9700 . ? C30C H30E 0.9700 . ? C30C H30F 0.9700 . ? C31A C36A 1.379(9) . ? C31A C32A 1.380(9) . ? F32A C32A 1.357(8) . ? C32A C33A 1.384(10) . ? F33A C33A 1.339(8) . ? C33A C34A 1.355(10) . ? F34A C34A 1.364(8) . ? C34A C35A 1.356(10) . ? F35A C35A 1.345(8) . ? C35A C36A 1.369(10) . ? F36A C36A 1.356(7) . ? C41A C42A 1.357(9) . ? C41A C46A 1.386(9) . ? F42A C42A 1.374(7) . ? C42A C43A 1.389(10) . ? F43A C43A 1.331(8) . ? C43A C44A 1.361(10) . ? F44A C44A 1.355(8) . ? C44A C45A 1.343(10) . ? F45A C45A 1.360(8) . ? C45A C46A 1.397(10) . ? F46A C46A 1.355(8) . ? S1B C1B 1.781(6) . ? S1B C11B 1.794(7) . ? S1B B1B 2.111(8) . ? B1B C2B 1.589(10) . ? B1B C31B 1.590(11) . ? B1B C41B 1.611(11) . ? C1B C2B 1.338(8) . ? C1B C21B 1.482(8) . ? C2B H2B 0.9400 . ? C11B C16B 1.363(9) . ? C11B C12B 1.376(9) . ? C12B C13B 1.398(10) . ? C12B H12B 0.9400 . ? C13B C14B 1.373(10) . ? C13B H13B 0.9400 . ? C14B C15B 1.386(11) . ? C14B H14B 0.9400 . ? C15B C16B 1.384(10) . ? C15B H15B 0.9400 . ? C16B H16B 0.9400 . ? C21B C26B 1.375(8) . ? C21B C22B 1.386(9) . ? C22B C23B 1.384(9) . ? C22B H22B 0.9400 . ? C23B C24B 1.377(9) . ? C23B H23B 0.9400 . ? C25B C24B 1.379(9) . ? C25B C26B 1.388(9) . ? C25B H25B 0.9400 . ? C26B H26B 0.9400 . ? C24B C27D 1.551(15) . ? C24B C27B 1.553(12) . ? C27B C28B 1.518(12) . ? C27B C30B 1.521(12) . ? C27B C29B 1.526(12) . ? C28B H28G 0.9700 . ? C28B H28H 0.9700 . ? C28B H28I 0.9700 . ? C29B H29G 0.9700 . ? C29B H29H 0.9700 . ? C29B H29I 0.9700 . ? C30B H30G 0.9700 . ? C30B H30H 0.9700 . ? C30B H30I 0.9700 . ? C27D C28D 1.517(14) . ? C27D C30D 1.526(14) . ? C27D C29D 1.528(14) . ? C28D H28J 0.9700 . ? C28D H28K 0.9700 . ? C28D H28L 0.9700 . ? C29D H29J 0.9700 . ? C29D H29K 0.9700 . ? C29D H29L 0.9700 . ? C30D H30J 0.9700 . ? C30D H30K 0.9700 . ? C30D H30L 0.9700 . ? C31B C36B 1.373(9) . ? C31B C32B 1.387(9) . ? F32B C32B 1.350(8) . ? C32B C33B 1.372(11) . ? F33B C33B 1.352(8) . ? C33B C34B 1.361(11) . ? F34F C34B 1.358(8) . ? C34B C35B 1.366(11) . ? F35B C35B 1.359(9) . ? C35B C36B 1.378(10) . ? F36B C36B 1.361(7) . ? C41B C42B 1.361(10) . ? C41B C46B 1.375(10) . ? F42B C42B 1.357(8) . ? C42B C43B 1.394(11) . ? F43B C43B 1.354(9) . ? C43B C44B 1.331(11) . ? F44B C44B 1.361(9) . ? C44B C45B 1.352(11) . ? F45B C45B 1.357(9) . ? C45B C46B 1.377(11) . ? F46B C46B 1.366(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11A S1A C1A 106.7(3) . . ? C11A S1A B1A 111.4(3) . . ? C1A S1A B1A 72.7(3) . . ? C2A B1A C31A 118.5(6) . . ? C2A B1A C41A 117.0(6) . . ? C31A B1A C41A 113.9(6) . . ? C2A B1A S1A 80.8(4) . . ? C31A B1A S1A 110.3(5) . . ? C41A B1A S1A 111.3(5) . . ? C2A C1A C21A 137.1(7) . . ? C2A C1A S1A 100.6(5) . . ? C21A C1A S1A 122.1(5) . . ? C1A C2A B1A 105.5(6) . . ? C1A C2A H2A 127.3 . . ? B1A C2A H2A 127.3 . . ? C12A C11A C16A 121.8(7) . . ? C12A C11A S1A 121.8(6) . . ? C16A C11A S1A 116.4(6) . . ? C11A C12A C13A 117.7(7) . . ? C11A C12A H12A 121.2 . . ? C13A C12A H12A 121.2 . . ? C14A C13A C12A 121.5(8) . . ? C14A C13A H13A 119.3 . . ? C12A C13A H13A 119.3 . . ? C15A C14A C13A 119.6(8) . . ? C15A C14A H14A 120.2 . . ? C13A C14A H14A 120.2 . . ? C14A C15A C16A 119.9(8) . . ? C14A C15A H15A 120.1 . . ? C16A C15A H15A 120.1 . . ? C11A C16A C15A 119.5(7) . . ? C11A C16A H16A 120.2 . . ? C15A C16A H16A 120.2 . . ? C22A C21A C26A 118.3(7) . . ? C22A C21A C1A 122.4(7) . . ? C26A C21A C1A 119.3(7) . . ? C21A C22A C23A 120.7(8) . . ? C21A C22A H22A 119.7 . . ? C23A C22A H22A 119.7 . . ? C24A C23A C22A 121.6(8) . . ? C24A C23A H23A 119.2 . . ? C22A C23A H23A 119.2 . . ? C26A C25A C24A 119.8(7) . . ? C26A C25A H25A 120.1 . . ? C24A C25A H25A 120.1 . . ? C25A C26A C21A 121.5(7) . . ? C25A C26A H26A 119.2 . . ? C21A C26A H26A 119.2 . . ? C23A C24A C25A 118.1(7) . . ? C23A C24A C27A 120.9(8) . . ? C25A C24A C27A 120.7(8) . . ? C23A C24A C27C 123.6(11) . . ? C25A C24A C27C 117.5(11) . . ? C27A C24A C27C 15.0(10) . . ? C28A C27A C30A 111.1(10) . . ? C28A C27A C29A 110.6(9) . . ? C30A C27A C29A 109.9(9) . . ? C28A C27A C24A 110.5(9) . . ? C30A C27A C24A 111.1(9) . . ? C29A C27A C24A 103.6(9) . . ? C29C C27C C28C 107.9(17) . . ? C29C C27C C30C 106.8(17) . . ? C28C C27C C30C 106.4(18) . . ? C29C C27C C24A 115.8(15) . . ? C28C C27C C24A 111.6(16) . . ? C30C C27C C24A 107.9(14) . . ? C27C C28C H28D 109.5 . . ? C27C C28C H28E 109.5 . . ? H28D C28C H28E 109.5 . . ? C27C C28C H28F 109.5 . . ? H28D C28C H28F 109.5 . . ? H28E C28C H28F 109.5 . . ? C27C C29C H29D 109.5 . . ? C27C C29C H29E 109.5 . . ? H29D C29C H29E 109.5 . . ? C27C C29C H29F 109.5 . . ? H29D C29C H29F 109.5 . . ? H29E C29C H29F 109.5 . . ? C27C C30C H30D 109.5 . . ? C27C C30C H30E 109.5 . . ? H30D C30C H30E 109.5 . . ? C27C C30C H30F 109.5 . . ? H30D C30C H30F 109.5 . . ? H30E C30C H30F 109.5 . . ? C36A C31A C32A 113.0(7) . . ? C36A C31A B1A 122.6(6) . . ? C32A C31A B1A 124.4(7) . . ? F32A C32A C31A 119.8(7) . . ? F32A C32A C33A 115.4(7) . . ? C31A C32A C33A 124.8(7) . . ? F33A C33A C34A 120.4(8) . . ? F33A C33A C32A 121.4(8) . . ? C34A C33A C32A 118.0(7) . . ? C33A C34A C35A 120.5(8) . . ? C33A C34A F34A 119.5(8) . . ? C35A C34A F34A 120.0(8) . . ? F35A C35A C34A 120.6(8) . . ? F35A C35A C36A 120.2(7) . . ? C34A C35A C36A 119.2(8) . . ? F36A C36A C35A 117.7(7) . . ? F36A C36A C31A 117.9(7) . . ? C35A C36A C31A 124.4(7) . . ? C42A C41A C46A 112.6(7) . . ? C42A C41A B1A 118.3(6) . . ? C46A C41A B1A 129.0(7) . . ? C41A C42A F42A 117.1(6) . . ? C41A C42A C43A 126.6(7) . . ? F42A C42A C43A 116.2(7) . . ? F43A C43A C44A 121.7(7) . . ? F43A C43A C42A 121.2(7) . . ? C44A C43A C42A 117.1(7) . . ? C45A C44A F44A 120.0(8) . . ? C45A C44A C43A 120.8(8) . . ? F44A C44A C43A 119.2(8) . . ? C44A C45A F45A 121.1(7) . . ? C44A C45A C46A 119.3(7) . . ? F45A C45A C46A 119.6(8) . . ? F46A C46A C41A 121.2(7) . . ? F46A C46A C45A 115.3(7) . . ? C41A C46A C45A 123.5(7) . . ? C1B S1B C11B 105.9(3) . . ? C1B S1B B1B 72.4(3) . . ? C11B S1B B1B 112.2(3) . . ? C2B B1B C31B 118.9(6) . . ? C2B B1B C41B 117.3(7) . . ? C31B B1B C41B 113.6(5) . . ? C2B B1B S1B 81.0(4) . . ? C31B B1B S1B 109.4(5) . . ? C41B B1B S1B 111.5(5) . . ? C2B C1B C21B 135.3(6) . . ? C2B C1B S1B 101.8(5) . . ? C21B C1B S1B 122.8(5) . . ? C1B C2B B1B 104.2(6) . . ? C1B C2B H2B 127.9 . . ? B1B C2B H2B 127.9 . . ? C16B C11B C12B 122.1(7) . . ? C16B C11B S1B 116.2(6) . . ? C12B C11B S1B 121.7(6) . . ? C11B C12B C13B 117.8(8) . . ? C11B C12B H12B 121.1 . . ? C13B C12B H12B 121.1 . . ? C14B C13B C12B 120.8(8) . . ? C14B C13B H13B 119.6 . . ? C12B C13B H13B 119.6 . . ? C13B C14B C15B 120.1(8) . . ? C13B C14B H14B 119.9 . . ? C15B C14B H14B 119.9 . . ? C16B C15B C14B 119.3(8) . . ? C16B C15B H15B 120.3 . . ? C14B C15B H15B 120.3 . . ? C11B C16B C15B 119.9(8) . . ? C11B C16B H16B 120.1 . . ? C15B C16B H16B 120.1 . . ? C26B C21B C22B 117.8(6) . . ? C26B C21B C1B 120.7(6) . . ? C22B C21B C1B 121.4(6) . . ? C23B C22B C21B 120.8(7) . . ? C23B C22B H22B 119.6 . . ? C21B C22B H22B 119.6 . . ? C24B C23B C22B 121.3(7) . . ? C24B C23B H23B 119.3 . . ? C22B C23B H23B 119.3 . . ? C24B C25B C26B 120.9(7) . . ? C24B C25B H25B 119.5 . . ? C26B C25B H25B 119.5 . . ? C21B C26B C25B 121.2(7) . . ? C21B C26B H26B 119.4 . . ? C25B C26B H26B 119.4 . . ? C23B C24B C25B 117.9(6) . . ? C23B C24B C27D 122.4(9) . . ? C25B C24B C27D 119.4(9) . . ? C23B C24B C27B 121.2(7) . . ? C25B C24B C27B 120.8(8) . . ? C27D C24B C27B 8.9(10) . . ? C28B C27B C30B 109.1(9) . . ? C28B C27B C29B 111.0(9) . . ? C30B C27B C29B 108.9(9) . . ? C28B C27B C24B 111.5(10) . . ? C30B C27B C24B 111.3(9) . . ? C29B C27B C24B 105.0(9) . . ? C28D C27D C30D 109.1(16) . . ? C28D C27D C29D 107.4(16) . . ? C30D C27D C29D 109.9(16) . . ? C28D C27D C24B 111.7(13) . . ? C30D C27D C24B 112.5(13) . . ? C29D C27D C24B 106.1(13) . . ? C27D C28D H28J 109.5 . . ? C27D C28D H28K 109.5 . . ? H28J C28D H28K 109.5 . . ? C27D C28D H28L 109.5 . . ? H28J C28D H28L 109.5 . . ? H28K C28D H28L 109.5 . . ? C27D C29D H29J 109.5 . . ? C27D C29D H29K 109.5 . . ? H29J C29D H29K 109.5 . . ? C27D C29D H29L 109.5 . . ? H29J C29D H29L 109.5 . . ? H29K C29D H29L 109.5 . . ? C27D C30D H30J 109.5 . . ? C27D C30D H30K 109.5 . . ? H30J C30D H30K 109.5 . . ? C27D C30D H30L 109.5 . . ? H30J C30D H30L 109.5 . . ? H30K C30D H30L 109.5 . . ? C36B C31B C32B 113.4(7) . . ? C36B C31B B1B 123.7(7) . . ? C32B C31B B1B 122.9(7) . . ? F32B C32B C33B 116.4(7) . . ? F32B C32B C31B 119.8(8) . . ? C33B C32B C31B 123.7(8) . . ? F33B C33B C34B 119.2(9) . . ? F33B C33B C32B 121.3(8) . . ? C34B C33B C32B 119.5(8) . . ? F34F C34B C33B 121.4(9) . . ? F34F C34B C35B 118.5(8) . . ? C33B C34B C35B 120.1(8) . . ? F35B C35B C34B 120.2(8) . . ? F35B C35B C36B 121.7(8) . . ? C34B C35B C36B 118.1(8) . . ? F36B C36B C31B 118.7(7) . . ? F36B C36B C35B 116.1(7) . . ? C31B C36B C35B 125.3(7) . . ? C42B C41B C46B 113.2(8) . . ? C42B C41B B1B 117.8(7) . . ? C46B C41B B1B 128.9(8) . . ? F42B C42B C41B 118.1(8) . . ? F42B C42B C43B 116.9(9) . . ? C41B C42B C43B 125.0(8) . . ? C44B C43B F43B 122.4(10) . . ? C44B C43B C42B 118.2(9) . . ? F43B C43B C42B 119.3(10) . . ? C43B C44B C45B 120.4(9) . . ? C43B C44B F44B 119.3(10) . . ? C45B C44B F44B 120.2(10) . . ? C44B C45B F45B 120.1(9) . . ? C44B C45B C46B 119.5(9) . . ? F45B C45B C46B 120.4(9) . . ? F46B C46B C41B 121.0(8) . . ? F46B C46B C45B 115.4(8) . . ? C41B C46B C45B 123.7(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11A S1A B1A C2A 105.1(4) . . . . ? C1A S1A B1A C2A 3.4(4) . . . . ? C11A S1A B1A C31A -12.0(6) . . . . ? C1A S1A B1A C31A -113.6(5) . . . . ? C11A S1A B1A C41A -139.5(5) . . . . ? C1A S1A B1A C41A 118.9(6) . . . . ? C11A S1A C1A C2A -111.8(5) . . . . ? B1A S1A C1A C2A -4.1(5) . . . . ? C11A S1A C1A C21A 72.3(6) . . . . ? B1A S1A C1A C21A -180.0(6) . . . . ? C21A C1A C2A B1A -179.7(8) . . . . ? S1A C1A C2A B1A 5.4(6) . . . . ? C31A B1A C2A C1A 103.6(7) . . . . ? C41A B1A C2A C1A -113.8(7) . . . . ? S1A B1A C2A C1A -4.6(5) . . . . ? C1A S1A C11A C12A 19.8(7) . . . . ? B1A S1A C11A C12A -57.8(7) . . . . ? C1A S1A C11A C16A -160.2(6) . . . . ? B1A S1A C11A C16A 122.2(6) . . . . ? C16A C11A C12A C13A -0.6(11) . . . . ? S1A C11A C12A C13A 179.4(6) . . . . ? C11A C12A C13A C14A 0.7(12) . . . . ? C12A C13A C14A C15A -0.8(13) . . . . ? C13A C14A C15A C16A 0.6(13) . . . . ? C12A C11A C16A C15A 0.5(11) . . . . ? S1A C11A C16A C15A -179.5(6) . . . . ? C14A C15A C16A C11A -0.5(13) . . . . ? C2A C1A C21A C22A -164.7(9) . . . . ? S1A C1A C21A C22A 9.4(10) . . . . ? C2A C1A C21A C26A 14.6(12) . . . . ? S1A C1A C21A C26A -171.3(5) . . . . ? C26A C21A C22A C23A -1.1(12) . . . . ? C1A C21A C22A C23A 178.2(7) . . . . ? C21A C22A C23A C24A 1.6(14) . . . . ? C24A C25A C26A C21A -1.3(11) . . . . ? C22A C21A C26A C25A 1.0(11) . . . . ? C1A C21A C26A C25A -178.4(6) . . . . ? C22A C23A C24A C25A -1.9(13) . . . . ? C22A C23A C24A C27A -175.1(9) . . . . ? C22A C23A C24A C27C 167.5(12) . . . . ? C26A C25A C24A C23A 1.7(12) . . . . ? C26A C25A C24A C27A 174.9(8) . . . . ? C26A C25A C24A C27C -168.3(11) . . . . ? C23A C24A C27A C28A 52.9(12) . . . . ? C25A C24A C27A C28A -120.1(10) . . . . ? C27C C24A C27A C28A 158(4) . . . . ? C23A C24A C27A C30A 176.6(10) . . . . ? C25A C24A C27A C30A 3.6(13) . . . . ? C27C C24A C27A C30A -78(4) . . . . ? C23A C24A C27A C29A -65.5(12) . . . . ? C25A C24A C27A C29A 121.5(10) . . . . ? C27C C24A C27A C29A 40(4) . . . . ? C23A C24A C27C C29C -115.3(18) . . . . ? C25A C24A C27C C29C 54(2) . . . . ? C27A C24A C27C C29C 161(5) . . . . ? C23A C24A C27C C28C 9(2) . . . . ? C25A C24A C27C C28C 178.1(16) . . . . ? C27A C24A C27C C28C -76(4) . . . . ? C23A C24A C27C C30C 125.1(16) . . . . ? C25A C24A C27C C30C -65.4(19) . . . . ? C27A C24A C27C C30C 41(4) . . . . ? C2A B1A C31A C36A -154.6(7) . . . . ? C41A B1A C31A C36A 61.7(9) . . . . ? S1A B1A C31A C36A -64.2(7) . . . . ? C2A B1A C31A C32A 27.8(10) . . . . ? C41A B1A C31A C32A -115.8(7) . . . . ? S1A B1A C31A C32A 118.2(7) . . . . ? C36A C31A C32A F32A -178.0(6) . . . . ? B1A C31A C32A F32A -0.3(10) . . . . ? C36A C31A C32A C33A 2.0(10) . . . . ? B1A C31A C32A C33A 179.8(7) . . . . ? F32A C32A C33A F33A 1.0(11) . . . . ? C31A C32A C33A F33A -179.0(6) . . . . ? F32A C32A C33A C34A 176.5(7) . . . . ? C31A C32A C33A C34A -3.6(12) . . . . ? F33A C33A C34A C35A 179.3(7) . . . . ? C32A C33A C34A C35A 3.8(12) . . . . ? F33A C33A C34A F34A -2.8(11) . . . . ? C32A C33A C34A F34A -178.3(7) . . . . ? C33A C34A C35A F35A 178.7(7) . . . . ? F34A C34A C35A F35A 0.8(11) . . . . ? C33A C34A C35A C36A -2.7(12) . . . . ? F34A C34A C35A C36A 179.3(7) . . . . ? F35A C35A C36A F36A -0.3(10) . . . . ? C34A C35A C36A F36A -178.8(6) . . . . ? F35A C35A C36A C31A 179.8(6) . . . . ? C34A C35A C36A C31A 1.2(12) . . . . ? C32A C31A C36A F36A 179.3(6) . . . . ? B1A C31A C36A F36A 1.5(10) . . . . ? C32A C31A C36A C35A -0.8(10) . . . . ? B1A C31A C36A C35A -178.6(7) . . . . ? C2A B1A C41A C42A -68.3(9) . . . . ? C31A B1A C41A C42A 75.9(9) . . . . ? S1A B1A C41A C42A -158.6(5) . . . . ? C2A B1A C41A C46A 110.7(8) . . . . ? C31A B1A C41A C46A -105.0(9) . . . . ? S1A B1A C41A C46A 20.4(10) . . . . ? C46A C41A C42A F42A 178.0(6) . . . . ? B1A C41A C42A F42A -2.8(10) . . . . ? C46A C41A C42A C43A -3.6(11) . . . . ? B1A C41A C42A C43A 175.6(7) . . . . ? C41A C42A C43A F43A 179.8(7) . . . . ? F42A C42A C43A F43A -1.7(10) . . . . ? C41A C42A C43A C44A 1.5(12) . . . . ? F42A C42A C43A C44A 180.0(6) . . . . ? F43A C43A C44A C45A -177.8(7) . . . . ? C42A C43A C44A C45A 0.5(11) . . . . ? F43A C43A C44A F44A 2.1(11) . . . . ? C42A C43A C44A F44A -179.6(6) . . . . ? F44A C44A C45A F45A -0.7(11) . . . . ? C43A C44A C45A F45A 179.2(7) . . . . ? F44A C44A C45A C46A -179.9(6) . . . . ? C43A C44A C45A C46A -0.1(12) . . . . ? C42A C41A C46A F46A -177.3(6) . . . . ? B1A C41A C46A F46A 3.6(11) . . . . ? C42A C41A C46A C45A 4.0(10) . . . . ? B1A C41A C46A C45A -175.1(7) . . . . ? C44A C45A C46A F46A 178.9(7) . . . . ? F45A C45A C46A F46A -0.4(10) . . . . ? C44A C45A C46A C41A -2.4(12) . . . . ? F45A C45A C46A C41A 178.4(6) . . . . ? C1B S1B B1B C2B 4.4(4) . . . . ? C11B S1B B1B C2B 104.8(5) . . . . ? C1B S1B B1B C31B -113.2(5) . . . . ? C11B S1B B1B C31B -12.8(6) . . . . ? C1B S1B B1B C41B 120.4(6) . . . . ? C11B S1B B1B C41B -139.2(5) . . . . ? C11B S1B C1B C2B -114.1(5) . . . . ? B1B S1B C1B C2B -5.3(5) . . . . ? C11B S1B C1B C21B 67.1(6) . . . . ? B1B S1B C1B C21B 175.9(6) . . . . ? C21B C1B C2B B1B -174.5(8) . . . . ? S1B C1B C2B B1B 6.9(6) . . . . ? C31B B1B C2B C1B 101.5(8) . . . . ? C41B B1B C2B C1B -115.5(7) . . . . ? S1B B1B C2B C1B -5.8(5) . . . . ? C1B S1B C11B C16B -156.1(5) . . . . ? B1B S1B C11B C16B 126.8(5) . . . . ? C1B S1B C11B C12B 22.8(6) . . . . ? B1B S1B C11B C12B -54.3(6) . . . . ? C16B C11B C12B C13B 1.2(10) . . . . ? S1B C11B C12B C13B -177.6(5) . . . . ? C11B C12B C13B C14B -0.6(11) . . . . ? C12B C13B C14B C15B -0.1(12) . . . . ? C13B C14B C15B C16B 0.2(12) . . . . ? C12B C11B C16B C15B -1.2(11) . . . . ? S1B C11B C16B C15B 177.7(6) . . . . ? C14B C15B C16B C11B 0.5(11) . . . . ? C2B C1B C21B C26B 13.4(12) . . . . ? S1B C1B C21B C26B -168.3(6) . . . . ? C2B C1B C21B C22B -167.2(8) . . . . ? S1B C1B C21B C22B 11.1(9) . . . . ? C26B C21B C22B C23B 2.4(11) . . . . ? C1B C21B C22B C23B -177.0(7) . . . . ? C21B C22B C23B C24B -1.7(12) . . . . ? C22B C21B C26B C25B -1.1(11) . . . . ? C1B C21B C26B C25B 178.2(7) . . . . ? C24B C25B C26B C21B -0.8(11) . . . . ? C22B C23B C24B C25B -0.3(12) . . . . ? C22B C23B C24B C27D 173.2(11) . . . . ? C22B C23B C24B C27B -176.3(9) . . . . ? C26B C25B C24B C23B 1.6(11) . . . . ? C26B C25B C24B C27D -172.2(10) . . . . ? C26B C25B C24B C27B 177.6(8) . . . . ? C23B C24B C27B C28B 18.8(13) . . . . ? C25B C24B C27B C28B -157.2(10) . . . . ? C27D C24B C27B C28B 119(7) . . . . ? C23B C24B C27B C30B 140.8(10) . . . . ? C25B C24B C27B C30B -35.1(13) . . . . ? C27D C24B C27B C30B -119(7) . . . . ? C23B C24B C27B C29B -101.5(11) . . . . ? C25B C24B C27B C29B 82.6(11) . . . . ? C27D C24B C27B C29B -1(6) . . . . ? C23B C24B C27D C28D -40.9(19) . . . . ? C25B C24B C27D C28D 132.6(14) . . . . ? C27B C24B C27D C28D -126(7) . . . . ? C23B C24B C27D C30D -164.0(14) . . . . ? C25B C24B C27D C30D 9.5(19) . . . . ? C27B C24B C27D C30D 111(7) . . . . ? C23B C24B C27D C29D 75.8(17) . . . . ? C25B C24B C27D C29D -110.8(15) . . . . ? C27B C24B C27D C29D -9(6) . . . . ? C2B B1B C31B C36B -153.1(7) . . . . ? C41B B1B C31B C36B 62.5(9) . . . . ? S1B B1B C31B C36B -62.8(8) . . . . ? C2B B1B C31B C32B 28.4(10) . . . . ? C41B B1B C31B C32B -116.0(7) . . . . ? S1B B1B C31B C32B 118.7(7) . . . . ? C36B C31B C32B F32B -177.3(6) . . . . ? B1B C31B C32B F32B 1.4(10) . . . . ? C36B C31B C32B C33B 0.4(11) . . . . ? B1B C31B C32B C33B 179.0(7) . . . . ? F32B C32B C33B F33B -2.0(11) . . . . ? C31B C32B C33B F33B -179.7(7) . . . . ? F32B C32B C33B C34B 177.5(7) . . . . ? C31B C32B C33B C34B -0.3(12) . . . . ? F33B C33B C34B F34F 0.0(12) . . . . ? C32B C33B C34B F34F -179.5(7) . . . . ? F33B C33B C34B C35B 179.6(7) . . . . ? C32B C33B C34B C35B 0.1(13) . . . . ? F34F C34B C35B F35B -0.6(12) . . . . ? C33B C34B C35B F35B 179.9(7) . . . . ? F34F C34B C35B C36B 179.5(7) . . . . ? C33B C34B C35B C36B -0.1(12) . . . . ? C32B C31B C36B F36B -179.9(6) . . . . ? B1B C31B C36B F36B 1.4(10) . . . . ? C32B C31B C36B C35B -0.4(11) . . . . ? B1B C31B C36B C35B -179.0(7) . . . . ? F35B C35B C36B F36B -0.2(11) . . . . ? C34B C35B C36B F36B 179.8(7) . . . . ? F35B C35B C36B C31B -179.7(7) . . . . ? C34B C35B C36B C31B 0.3(12) . . . . ? C2B B1B C41B C42B -58.7(9) . . . . ? C31B B1B C41B C42B 86.3(8) . . . . ? S1B B1B C41B C42B -149.5(6) . . . . ? C2B B1B C41B C46B 117.1(8) . . . . ? C31B B1B C41B C46B -97.9(9) . . . . ? S1B B1B C41B C46B 26.2(9) . . . . ? C46B C41B C42B F42B 179.6(6) . . . . ? B1B C41B C42B F42B -3.9(10) . . . . ? C46B C41B C42B C43B -0.7(11) . . . . ? B1B C41B C42B C43B 175.7(7) . . . . ? F42B C42B C43B C44B -179.1(7) . . . . ? C41B C42B C43B C44B 1.3(12) . . . . ? F42B C42B C43B F43B -0.8(11) . . . . ? C41B C42B C43B F43B 179.6(7) . . . . ? F43B C43B C44B C45B -179.8(7) . . . . ? C42B C43B C44B C45B -1.6(12) . . . . ? F43B C43B C44B F44B 1.3(12) . . . . ? C42B C43B C44B F44B 179.5(7) . . . . ? C43B C44B C45B F45B -178.9(7) . . . . ? F44B C44B C45B F45B 0.0(11) . . . . ? C43B C44B C45B C46B 1.4(12) . . . . ? F44B C44B C45B C46B -179.7(6) . . . . ? C42B C41B C46B F46B -179.8(6) . . . . ? B1B C41B C46B F46B 4.3(11) . . . . ? C42B C41B C46B C45B 0.5(10) . . . . ? B1B C41B C46B C45B -175.4(7) . . . . ? C44B C45B C46B F46B 179.4(7) . . . . ? F45B C45B C46B F46B -0.3(10) . . . . ? C44B C45B C46B C41B -0.8(11) . . . . ? F45B C45B C46B C41B 179.5(7) . . . . ? _diffrn_measured_fraction_theta_max 0.818 _diffrn_reflns_theta_full 66.38 _diffrn_measured_fraction_theta_full 0.818 _refine_diff_density_max 0.314 _refine_diff_density_min -0.327 _refine_diff_density_rms 0.057 #============================================================================= # end of cif data for "erk7378" (compound 6) #============================================================================= #============================================================================= # end of cif file #============================================================================= _database_code_depnum_ccdc_archive 'CCDC 976687'