# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_BP2F #TrackingRef 'BP2F.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C32 H22 O2' _chemical_formula_moiety 'C32 H22 O2' _chemical_formula_weight 438.52 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 5.72937(17) _cell_length_b 7.48221(19) _cell_length_c 25.6222(7) _cell_angle_alpha 90.0000 _cell_angle_beta 97.8031(18) _cell_angle_gamma 90.0000 _cell_volume 1088.21(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5210 _cell_measurement_theta_min 3.48 _cell_measurement_theta_max 68.09 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 1.000 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.338 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 460.00 _exptl_absorpt_coefficient_mu 0.644 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.750 _exptl_absorpt_correction_T_max 0.938 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 12080 _diffrn_reflns_av_R_equivalents 0.0603 _diffrn_reflns_theta_max 67.50 _diffrn_reflns_theta_full 67.50 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 1959 _reflns_number_gt 1859 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0402 _refine_ls_wR_factor_ref 0.1081 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 1958 _refine_ls_number_parameters 155 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0627P)^2^+0.2402P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.250 _refine_diff_density_min -0.330 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0088(9) 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0492 0.0322 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O -0.01388(13) -0.00184(9) 0.57000(3) 0.0188(3) Uani 1.0 4 d . . . C1 C -0.01133(18) 0.04929(13) 0.76838(4) 0.0156(3) Uani 1.0 4 d . . . C2 C -0.16109(19) -0.03020(13) 0.72684(4) 0.0173(3) Uani 1.0 4 d . . . C3 C 0.19435(18) 0.13059(13) 0.75533(4) 0.0174(3) Uani 1.0 4 d . . . C4 C 0.09499(18) 0.05413(13) 0.66314(4) 0.0165(3) Uani 1.0 4 d . . . C5 C 0.24681(19) 0.13263(13) 0.70424(4) 0.0177(3) Uani 1.0 4 d . . . C6 C -0.27149(19) -0.03292(14) 0.83701(4) 0.0190(3) Uani 1.0 4 d . . . C7 C -0.06628(18) 0.04797(13) 0.82370(4) 0.0164(3) Uani 1.0 4 d . . . C8 C 0.08514(19) 0.12809(14) 0.86473(4) 0.0200(3) Uani 1.0 4 d . . . C9 C -0.11049(19) -0.02824(13) 0.67544(4) 0.0179(3) Uani 1.0 4 d . . . C10 C 0.15110(18) 0.06503(13) 0.60958(4) 0.0176(3) Uani 1.0 4 d . . . C11 C -0.1701(2) 0.04793(14) 0.92847(4) 0.0226(3) Uani 1.0 4 d . . . C12 C -0.3226(2) -0.03242(14) 0.88856(4) 0.0212(3) Uani 1.0 4 d . . . C13 C 0.33590(19) 0.13513(14) 0.58815(4) 0.0194(3) Uani 1.0 4 d . . . C14 C 0.07290(19) 0.02954(14) 0.52342(4) 0.0195(3) Uani 1.0 4 d . . . C15 C 0.0342(2) 0.12785(15) 0.91619(4) 0.0240(3) Uani 1.0 4 d . . . C16 C 0.28537(19) 0.11246(14) 0.53270(4) 0.0207(3) Uani 1.0 4 d . . . H2 H -0.2983 -0.0858 0.7340 0.0207 Uiso 1.0 4 calc R . . H3 H 0.2979 0.1845 0.7818 0.0209 Uiso 1.0 4 calc R . . H5 H 0.3849 0.1869 0.6970 0.0212 Uiso 1.0 4 calc R . . H6 H -0.3753 -0.0879 0.8108 0.0227 Uiso 1.0 4 calc R . . H8 H 0.2227 0.1826 0.8573 0.0240 Uiso 1.0 4 calc R . . H9 H -0.2137 -0.0820 0.6489 0.0215 Uiso 1.0 4 calc R . . H11 H -0.2044 0.0482 0.9629 0.0271 Uiso 1.0 4 calc R . . H12 H -0.4600 -0.0863 0.8963 0.0254 Uiso 1.0 4 calc R . . H13 H 0.4698 0.1879 0.6064 0.0233 Uiso 1.0 4 calc R . . H15 H 0.1379 0.1817 0.9426 0.0288 Uiso 1.0 4 calc R . . H16 H 0.3794 0.1475 0.5077 0.0248 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0228(5) 0.0199(4) 0.0136(4) -0.0022(3) 0.0025(3) 0.0003(3) C1 0.0189(6) 0.0107(5) 0.0171(6) 0.0028(4) 0.0016(4) 0.0009(4) C2 0.0176(6) 0.0145(6) 0.0197(6) -0.0006(4) 0.0027(4) 0.0012(4) C3 0.0191(6) 0.0148(5) 0.0176(6) -0.0008(4) -0.0005(4) -0.0014(4) C4 0.0208(6) 0.0111(5) 0.0175(6) 0.0025(4) 0.0026(4) 0.0013(4) C5 0.0180(6) 0.0150(6) 0.0204(6) -0.0011(4) 0.0040(4) 0.0008(4) C6 0.0208(6) 0.0171(6) 0.0185(6) -0.0001(4) 0.0008(4) -0.0004(4) C7 0.0197(6) 0.0109(5) 0.0186(6) 0.0031(4) 0.0023(4) 0.0006(4) C8 0.0218(6) 0.0182(6) 0.0204(6) -0.0020(4) 0.0043(5) -0.0014(4) C9 0.0205(6) 0.0150(6) 0.0171(6) -0.0009(4) -0.0012(4) -0.0006(4) C10 0.0222(6) 0.0134(6) 0.0164(6) 0.0006(4) 0.0002(4) -0.0001(4) C11 0.0306(7) 0.0205(6) 0.0177(6) 0.0023(5) 0.0076(5) -0.0012(4) C12 0.0224(6) 0.0187(6) 0.0235(6) 0.0008(4) 0.0069(5) 0.0010(4) C13 0.0219(6) 0.0181(6) 0.0180(6) -0.0011(4) 0.0022(4) 0.0006(4) C14 0.0273(6) 0.0177(6) 0.0145(6) 0.0020(4) 0.0063(5) 0.0026(4) C15 0.0296(7) 0.0226(6) 0.0192(6) -0.0034(5) 0.0012(5) -0.0048(5) C16 0.0254(6) 0.0203(6) 0.0173(6) -0.0003(4) 0.0064(4) 0.0026(4) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 O1 C10 1.3827(12) yes . . O1 C14 1.3740(14) yes . . C1 C2 1.4053(14) yes . . C1 C3 1.4062(15) yes . . C1 C7 1.4931(15) yes . . C2 C9 1.3865(16) yes . . C3 C5 1.3824(15) yes . . C4 C5 1.4007(14) yes . . C4 C9 1.4021(16) yes . . C4 C10 1.4536(15) yes . . C6 C7 1.4049(16) yes . . C6 C12 1.3912(16) yes . . C7 C8 1.4034(14) yes . . C8 C15 1.3885(16) yes . . C10 C13 1.3622(16) yes . . C11 C12 1.3884(15) yes . . C11 C15 1.3884(17) yes . . C13 C16 1.4211(15) yes . . C14 C14 1.4357(14) yes . 3_556 C14 C16 1.3582(15) yes . . C2 H2 0.930 no . . C3 H3 0.930 no . . C5 H5 0.930 no . . C6 H6 0.930 no . . C8 H8 0.930 no . . C9 H9 0.930 no . . C11 H11 0.930 no . . C12 H12 0.930 no . . C13 H13 0.930 no . . C15 H15 0.930 no . . C16 H16 0.930 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C10 O1 C14 106.46(8) yes . . . C2 C1 C3 116.63(10) yes . . . C2 C1 C7 122.03(10) yes . . . C3 C1 C7 121.34(9) yes . . . C1 C2 C9 122.01(10) yes . . . C1 C3 C5 121.80(9) yes . . . C5 C4 C9 118.04(10) yes . . . C5 C4 C10 119.47(10) yes . . . C9 C4 C10 122.47(9) yes . . . C3 C5 C4 120.97(10) yes . . . C7 C6 C12 121.35(10) yes . . . C1 C7 C6 121.64(9) yes . . . C1 C7 C8 121.31(10) yes . . . C6 C7 C8 117.05(10) yes . . . C7 C8 C15 121.51(11) yes . . . C2 C9 C4 120.56(10) yes . . . O1 C10 C4 117.09(9) yes . . . O1 C10 C13 109.58(9) yes . . . C4 C10 C13 133.30(10) yes . . . C12 C11 C15 119.03(10) yes . . . C6 C12 C11 120.53(11) yes . . . C10 C13 C16 107.04(9) yes . . . O1 C14 C14 115.81(10) yes . . 3_556 O1 C14 C16 110.33(9) yes . . . C14 C14 C16 133.86(11) yes 3_556 . . C8 C15 C11 120.53(10) yes . . . C13 C16 C14 106.60(10) yes . . . C1 C2 H2 118.990 no . . . C9 C2 H2 119.002 no . . . C1 C3 H3 119.092 no . . . C5 C3 H3 119.113 no . . . C3 C5 H5 119.518 no . . . C4 C5 H5 119.508 no . . . C7 C6 H6 119.334 no . . . C12 C6 H6 119.316 no . . . C7 C8 H8 119.244 no . . . C15 C8 H8 119.247 no . . . C2 C9 H9 119.721 no . . . C4 C9 H9 119.723 no . . . C12 C11 H11 120.488 no . . . C15 C11 H11 120.482 no . . . C6 C12 H12 119.737 no . . . C11 C12 H12 119.737 no . . . C10 C13 H13 126.484 no . . . C16 C13 H13 126.475 no . . . C8 C15 H15 119.741 no . . . C11 C15 H15 119.726 no . . . C13 C16 H16 126.709 no . . . C14 C16 H16 126.694 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C10 O1 C14 C14 -179.80(8) no . . . 3_556 C10 O1 C14 C16 0.25(10) no . . . . C14 O1 C10 C4 177.63(8) no . . . . C14 O1 C10 C13 -0.33(10) no . . . . C2 C1 C3 C5 0.09(14) no . . . . C3 C1 C2 C9 -0.35(14) no . . . . C2 C1 C7 C6 -0.10(14) no . . . . C2 C1 C7 C8 -179.96(9) no . . . . C7 C1 C2 C9 179.71(8) no . . . . C3 C1 C7 C6 179.97(8) no . . . . C3 C1 C7 C8 0.10(14) no . . . . C7 C1 C3 C5 -179.97(8) no . . . . C1 C2 C9 C4 0.10(15) no . . . . C1 C3 C5 C4 0.42(15) no . . . . C5 C4 C9 C2 0.41(14) no . . . . C9 C4 C5 C3 -0.67(14) no . . . . C5 C4 C10 O1 -174.90(8) no . . . . C5 C4 C10 C13 2.45(17) no . . . . C10 C4 C5 C3 177.56(8) no . . . . C9 C4 C10 O1 3.25(14) no . . . . C9 C4 C10 C13 -179.40(9) no . . . . C10 C4 C9 C2 -177.76(8) no . . . . C7 C6 C12 C11 -0.33(16) no . . . . C12 C6 C7 C1 -179.47(9) no . . . . C12 C6 C7 C8 0.39(15) no . . . . C1 C7 C8 C15 179.72(8) no . . . . C6 C7 C8 C15 -0.15(15) no . . . . C7 C8 C15 C11 -0.17(16) no . . . . O1 C10 C13 C16 0.27(11) no . . . . C4 C10 C13 C16 -177.22(10) no . . . . C12 C11 C15 C8 0.24(16) no . . . . C15 C11 C12 C6 0.00(16) no . . . . C10 C13 C16 C14 -0.11(11) no . . . . O1 C14 C14 O1 180(98656) no . . 3_556 3_556 O1 C14 C14 C16 0.07(17) no . . 3_556 3_556 O1 C14 C16 C13 -0.09(11) no . . . . C14 C14 C16 C13 179.98(11) no 3_556 . . . C16 C14 C14 O1 -0.07(18) no . . 3_556 3_556 C16 C14 C14 C16 180(99831) no . . 3_556 3_556 loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O1 C9 2.8373(14) no . . O1 C16 2.9862(13) no . 3_556 C1 C4 2.8442(15) no . . C2 C5 2.7656(16) no . . C2 C6 2.9755(16) no . . C3 C8 2.9539(15) no . . C3 C9 2.7716(14) no . . C4 C14 3.5697(15) no . . C5 C13 3.0856(15) no . . C6 C15 2.7688(15) no . . C7 C11 2.8273(16) no . . C8 C12 2.7676(16) no . . C10 C14 3.5458(14) no . 3_556 C1 C5 3.4956(14) no . 2_546 C2 C5 3.5769(15) no . 1_455 C5 C1 3.4956(14) no . 2_556 C5 C2 3.5769(15) no . 1_655 C8 C12 3.5731(16) no . 1_655 C10 C12 3.5554(15) no . 2_456 C12 C8 3.5731(16) no . 1_455 C12 C10 3.5554(15) no . 2_446 C16 C16 3.5788(16) no . 3_656 O1 H9 2.5270 no . . O1 H13 3.1403 no . . O1 H16 3.1395 no . . O1 H16 2.8985 no . 3_556 C1 H5 3.2683 no . . C1 H6 2.6835 no . . C1 H8 2.6743 no . . C1 H9 3.2738 no . . C2 H3 3.2361 no . . C2 H6 2.6535 no . . C3 H2 3.2356 no . . C3 H8 2.6241 no . . C4 H2 3.2538 no . . C4 H3 3.2537 no . . C4 H13 2.9288 no . . C5 H9 3.2458 no . . C5 H13 2.9938 no . . C6 H2 2.6513 no . . C6 H8 3.2385 no . . C6 H11 3.2538 no . . C7 H2 2.6864 no . . C7 H3 2.6753 no . . C7 H12 3.2716 no . . C7 H15 3.2695 no . . C8 H3 2.6234 no . . C8 H6 3.2387 no . . C8 H11 3.2513 no . . C9 H5 3.2448 no . . C10 H5 2.6142 no . . C10 H9 2.6769 no . . C10 H16 3.1370 no . . C11 H6 3.2463 no . . C11 H8 3.2439 no . . C12 H15 3.2333 no . . C13 H5 2.7932 no . . C14 H13 3.1270 no . . C14 H16 2.9232 no . 3_556 C15 H12 3.2333 no . . H2 H6 2.0737 no . . H2 H9 2.2985 no . . H3 H5 2.2931 no . . H3 H8 2.0377 no . . H5 H13 2.4378 no . . H6 H12 2.3078 no . . H8 H15 2.3042 no . . H11 H12 2.3215 no . . H11 H15 2.3213 no . . H13 H16 2.5299 no . . O1 H8 3.3144 no . 2_546 O1 H12 3.2352 no . 2_456 O1 H13 3.5187 no . 1_455 O1 H15 3.2471 no . 2_546 C1 H2 2.9374 no . 2_456 C1 H3 3.3207 no . 2_546 C1 H5 2.9131 no . 2_546 C1 H6 3.3987 no . 2_456 C2 H2 3.4895 no . 2_456 C2 H3 3.0103 no . 2_546 C2 H5 3.0737 no . 1_455 C2 H5 3.1541 no . 2_546 C2 H6 3.4612 no . 2_456 C3 H2 3.4348 no . 1_655 C3 H2 3.1452 no . 2_456 C3 H3 3.4729 no . 2_546 C3 H5 3.5869 no . 2_546 C3 H6 3.1342 no . 1_655 C3 H6 3.1320 no . 2_456 C4 H3 3.1277 no . 2_546 C4 H6 3.0708 no . 2_456 C4 H8 3.0398 no . 2_546 C4 H12 3.1366 no . 2_456 C5 H2 3.0832 no . 1_655 C5 H3 3.3857 no . 2_546 C5 H6 2.9712 no . 2_456 C5 H12 3.5517 no . 2_456 C6 H3 3.1282 no . 1_455 C6 H5 3.2535 no . 2_546 C6 H8 3.4171 no . 1_455 C6 H9 3.3953 no . 2_456 C6 H13 2.9625 no . 2_546 C7 H2 3.1603 no . 2_456 C7 H5 2.9682 no . 2_546 C7 H9 3.1602 no . 2_456 C7 H13 3.2416 no . 2_546 C8 H2 3.5438 no . 2_456 C8 H9 3.0255 no . 2_456 C8 H12 3.0739 no . 1_655 C8 H13 3.4001 no . 2_546 C9 H3 2.9148 no . 2_546 C9 H5 3.4191 no . 1_455 C9 H6 3.3154 no . 2_456 C9 H8 3.2902 no . 2_546 C9 H13 3.2208 no . 1_455 C10 H8 3.0438 no . 2_546 C10 H12 2.8252 no . 2_456 C10 H15 3.4526 no . 2_546 C11 H9 3.4178 no . 2_456 C11 H11 3.3532 no . 3_557 C11 H13 3.1064 no . 2_546 C11 H16 3.0384 no . 4_455 C12 H8 3.0741 no . 1_455 C12 H9 3.5180 no . 2_456 C12 H13 2.9002 no . 2_546 C13 H9 3.2604 no . 1_655 C13 H12 3.0614 no . 2_456 C13 H15 3.4914 no . 2_546 C14 H15 3.1442 no . 2_546 C14 H16 3.5936 no . 3_656 C15 H9 3.1678 no . 2_456 C15 H11 3.3853 no . 3_557 C15 H12 3.4093 no . 1_655 C15 H13 3.3420 no . 2_546 C15 H16 3.1092 no . 4_455 C16 H11 3.1104 no . 4_554 C16 H12 3.5748 no . 2_456 C16 H15 3.3026 no . 2_546 C16 H16 3.0135 no . 3_656 H2 C1 2.9374 no . 2_446 H2 C2 3.4895 no . 2_446 H2 C3 3.4348 no . 1_455 H2 C3 3.1452 no . 2_446 H2 C5 3.0832 no . 1_455 H2 C7 3.1603 no . 2_446 H2 C8 3.5438 no . 2_446 H2 H3 3.4215 no . 1_455 H2 H3 3.3160 no . 2_446 H2 H3 3.4141 no . 2_546 H2 H5 2.8087 no . 1_455 H2 H5 3.2376 no . 2_546 H2 H8 3.5840 no . 2_446 H3 C1 3.3207 no . 2_556 H3 C2 3.0103 no . 2_556 H3 C3 3.4729 no . 2_556 H3 C4 3.1277 no . 2_556 H3 C5 3.3857 no . 2_556 H3 C6 3.1282 no . 1_655 H3 C9 2.9148 no . 2_556 H3 H2 3.4215 no . 1_655 H3 H2 3.3160 no . 2_456 H3 H2 3.4141 no . 2_556 H3 H6 2.7991 no . 1_655 H3 H6 3.5827 no . 2_456 H3 H9 3.2761 no . 2_556 H5 C1 2.9131 no . 2_556 H5 C2 3.0737 no . 1_655 H5 C2 3.1541 no . 2_556 H5 C3 3.5869 no . 2_556 H5 C6 3.2535 no . 2_556 H5 C7 2.9682 no . 2_556 H5 C9 3.4191 no . 1_655 H5 H2 2.8087 no . 1_655 H5 H2 3.2376 no . 2_556 H5 H6 3.3533 no . 2_456 H5 H6 3.3054 no . 2_556 H5 H9 3.4101 no . 1_655 H5 H12 3.5988 no . 2_456 H6 C1 3.3987 no . 2_446 H6 C2 3.4612 no . 2_446 H6 C3 3.1342 no . 1_455 H6 C3 3.1320 no . 2_446 H6 C4 3.0708 no . 2_446 H6 C5 2.9712 no . 2_446 H6 C9 3.3154 no . 2_446 H6 H3 2.7991 no . 1_455 H6 H3 3.5827 no . 2_446 H6 H5 3.3533 no . 2_446 H6 H5 3.3054 no . 2_546 H6 H8 3.4004 no . 1_455 H6 H13 3.3727 no . 2_546 H8 O1 3.3144 no . 2_556 H8 C4 3.0398 no . 2_556 H8 C6 3.4171 no . 1_655 H8 C9 3.2902 no . 2_556 H8 C10 3.0438 no . 2_556 H8 C12 3.0741 no . 1_655 H8 H2 3.5840 no . 2_456 H8 H6 3.4004 no . 1_655 H8 H9 3.3921 no . 2_456 H8 H9 3.3409 no . 2_556 H8 H12 2.8039 no . 1_655 H9 C6 3.3953 no . 2_446 H9 C7 3.1602 no . 2_446 H9 C8 3.0255 no . 2_446 H9 C11 3.4178 no . 2_446 H9 C12 3.5180 no . 2_446 H9 C13 3.2604 no . 1_455 H9 C15 3.1678 no . 2_446 H9 H3 3.2761 no . 2_546 H9 H5 3.4101 no . 1_455 H9 H8 3.3921 no . 2_446 H9 H8 3.3409 no . 2_546 H9 H13 2.8313 no . 1_455 H11 C11 3.3532 no . 3_557 H11 C15 3.3853 no . 3_557 H11 C16 3.1104 no . 4_455 H11 H11 2.8995 no . 3_557 H11 H13 3.5881 no . 2_546 H11 H15 2.9508 no . 3_557 H11 H16 3.5555 no . 2_546 H11 H16 2.5645 no . 4_455 H12 O1 3.2352 no . 2_446 H12 C4 3.1366 no . 2_446 H12 C5 3.5517 no . 2_446 H12 C8 3.0739 no . 1_455 H12 C10 2.8252 no . 2_446 H12 C13 3.0614 no . 2_446 H12 C15 3.4093 no . 1_455 H12 C16 3.5748 no . 2_446 H12 H5 3.5988 no . 2_446 H12 H8 2.8039 no . 1_455 H12 H13 3.3669 no . 2_446 H12 H13 3.2863 no . 2_546 H12 H15 3.3879 no . 1_455 H13 O1 3.5187 no . 1_655 H13 C6 2.9625 no . 2_556 H13 C7 3.2416 no . 2_556 H13 C8 3.4001 no . 2_556 H13 C9 3.2208 no . 1_655 H13 C11 3.1064 no . 2_556 H13 C12 2.9002 no . 2_556 H13 C15 3.3420 no . 2_556 H13 H6 3.3727 no . 2_556 H13 H9 2.8313 no . 1_655 H13 H11 3.5881 no . 2_556 H13 H12 3.3669 no . 2_456 H13 H12 3.2863 no . 2_556 H15 O1 3.2471 no . 2_556 H15 C10 3.4526 no . 2_556 H15 C13 3.4914 no . 2_556 H15 C14 3.1442 no . 2_556 H15 C16 3.3026 no . 2_556 H15 H11 2.9508 no . 3_557 H15 H12 3.3879 no . 1_655 H15 H16 2.6962 no . 4_455 H16 C11 3.0384 no . 4_554 H16 C14 3.5936 no . 3_656 H16 C15 3.1092 no . 4_554 H16 C16 3.0135 no . 3_656 H16 H11 3.5555 no . 2_556 H16 H11 2.5645 no . 4_554 H16 H15 2.6962 no . 4_554 H16 H16 2.6617 no . 3_656 _database_code_depnum_ccdc_archive 'CCDC 922141' ####################################################################### # # 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_BPFT #TrackingRef 'BPFT.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C32 H22 O S' _chemical_formula_moiety 'C32 H22 O S' _chemical_formula_weight 454.59 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 5.7894(2) _cell_length_b 7.6083(4) _cell_length_c 49.676(3) _cell_angle_alpha 87.332(4) _cell_angle_beta 89.233(3) _cell_angle_gamma 89.946(4) _cell_volume 2185.54(19) _cell_formula_units_Z 4 _cell_measurement_reflns_used 11341 _cell_measurement_theta_min 13.60 _cell_measurement_theta_max 69.60 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour yellow _exptl_crystal_size_max 0.170 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.001 _exptl_crystal_density_diffrn 1.381 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 952.00 _exptl_absorpt_coefficient_mu 1.494 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54186 _diffrn_measurement_device_type 'Rigaku VariMax RAPID' _diffrn_measurement_method \w _diffrn_reflns_number 16347 _diffrn_reflns_av_R_equivalents 0.0902 _diffrn_reflns_theta_max 60.00 _diffrn_reflns_theta_min 13.56 _diffrn_reflns_theta_full 60.00 _diffrn_measured_fraction_theta_max 0.938 _diffrn_measured_fraction_theta_full 0.938 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -55 _diffrn_reflns_limit_l_max 55 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6134 _reflns_number_gt 5268 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1010 _refine_ls_wR_factor_ref 0.2954 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6134 _refine_ls_number_parameters 613 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1558P)^2^+6.7625P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.61 _refine_diff_density_min -0.44 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0492 0.0322 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.3331 0.5567 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.7594(2) 0.22638(17) 0.70945(2) 0.0321(4) Uani 1 2 d . . . S2 S 0.2550(2) -0.13735(17) 0.71450(2) 0.0323(4) Uani 1 2 d . . . O1 O 0.8665(6) 0.2109(5) 0.78912(7) 0.0322(9) Uani 1 2 d . . . O2 O 0.3735(6) -0.3234(5) 0.78962(7) 0.0310(8) Uani 1 2 d . . . C1 C 0.9929(9) 0.3376(7) 0.69353(10) 0.0300(12) Uani 1 2 d . . . C2 C 1.1441(9) 0.3878(7) 0.71246(10) 0.0314(12) Uani 1 2 d . . . C3 C 1.0804(9) 0.3412(7) 0.73898(10) 0.0327(12) Uani 1 2 d . . . C4 C 0.8714(9) 0.2551(7) 0.74115(10) 0.0294(12) Uani 1 2 d . . . C5 C 0.7513(9) 0.1950(7) 0.76528(10) 0.0289(12) Uani 1 2 d . . . C6 C 0.5382(9) 0.1252(7) 0.77053(10) 0.0311(12) Uani 1 2 d . . . C7 C 0.5204(9) 0.0944(7) 0.79860(10) 0.0316(12) Uani 1 2 d . . . C8 C 0.7217(9) 0.1464(7) 0.80965(10) 0.0280(11) Uani 1 2 d . . . C9 C 0.9954(9) 0.3816(7) 0.66469(10) 0.0299(12) Uani 1 2 d . . . C10 C 0.8118(10) 0.3417(7) 0.64744(10) 0.0340(13) Uani 1 2 d . . . C11 C 0.8136(9) 0.3953(7) 0.62071(10) 0.0342(13) Uani 1 2 d . . . C12 C 0.9966(9) 0.4962(7) 0.60900(10) 0.0301(12) Uani 1 2 d . . . C13 C 1.1773(10) 0.5309(7) 0.62600(11) 0.0354(13) Uani 1 2 d . . . C14 C 1.1780(10) 0.4765(7) 0.65266(11) 0.0349(13) Uani 1 2 d . . . C15 C 0.9948(9) 0.5591(7) 0.58031(10) 0.0294(11) Uani 1 2 d . . . C16 C 0.8218(10) 0.5108(7) 0.56225(11) 0.0348(13) Uani 1 2 d . . . C17 C 0.8250(10) 0.5683(7) 0.53569(11) 0.0359(13) Uani 1 2 d . . . C18 C 0.9997(10) 0.6789(7) 0.52574(11) 0.0353(13) Uani 1 2 d . . . C19 C 1.1716(10) 0.7293(7) 0.54289(11) 0.0353(13) Uani 1 2 d . . . C20 C 1.1688(10) 0.6716(7) 0.56946(11) 0.0356(13) Uani 1 2 d . . . C21 C 0.8123(9) 0.1429(7) 0.83660(10) 0.0302(12) Uani 1 2 d . . . C22 C 1.0215(9) 0.2229(7) 0.84272(10) 0.0305(12) Uani 1 2 d . . . C23 C 1.1070(9) 0.2118(7) 0.86848(10) 0.0301(12) Uani 1 2 d . . . C24 C 0.9913(8) 0.1212(7) 0.88991(10) 0.0275(11) Uani 1 2 d . . . C25 C 0.7791(9) 0.0446(7) 0.88352(10) 0.0325(12) Uani 1 2 d . . . C26 C 0.6912(10) 0.0551(7) 0.85791(10) 0.0333(12) Uani 1 2 d . . . C27 C 1.0863(9) 0.1061(7) 0.91752(10) 0.0297(12) Uani 1 2 d . . . C28 C 1.2937(9) 0.1884(7) 0.92397(11) 0.0331(12) Uani 1 2 d . . . C29 C 1.3838(9) 0.1766(7) 0.94971(10) 0.0331(12) Uani 1 2 d . . . C30 C 1.2684(9) 0.0802(7) 0.97002(11) 0.0348(13) Uani 1 2 d . . . C31 C 1.0638(10) -0.0048(7) 0.96435(10) 0.0344(13) Uani 1 2 d . . . C32 C 0.9774(9) 0.0086(7) 0.93851(10) 0.0316(12) Uani 1 2 d . . . C33 C 0.4854(9) -0.1895(7) 0.69340(10) 0.0323(12) Uani 1 2 d . . . C34 C 0.6432(9) -0.2912(7) 0.70749(10) 0.0316(12) Uani 1 2 d . . . C35 C 0.5824(9) -0.3284(7) 0.73457(10) 0.0289(12) Uani 1 2 d . . . C36 C 0.3752(9) -0.2561(7) 0.74168(10) 0.0291(12) Uani 1 2 d . . . C37 C 0.2531(9) -0.2608(7) 0.76724(10) 0.0305(12) Uani 1 2 d . . . C38 C 0.0382(9) -0.2077(7) 0.77474(10) 0.0313(12) Uani 1 2 d . . . C39 C 0.0207(9) -0.2371(7) 0.80296(10) 0.0309(12) Uani 1 2 d . . . C40 C 0.2276(9) -0.3057(7) 0.81167(10) 0.0299(12) Uani 1 2 d . . . C41 C 0.4904(9) -0.1248(7) 0.66509(10) 0.0317(12) Uani 1 2 d . . . C42 C 0.3107(10) -0.0215(8) 0.65411(11) 0.0367(13) Uani 1 2 d . . . C43 C 0.3115(10) 0.0352(8) 0.62762(10) 0.0365(13) Uani 1 2 d . . . C44 C 0.4923(9) -0.0021(7) 0.61000(10) 0.0293(12) Uani 1 2 d . . . C45 C 0.6750(9) -0.1041(7) 0.62122(10) 0.0317(12) Uani 1 2 d . . . C46 C 0.6744(9) -0.1615(7) 0.64766(10) 0.0333(12) Uani 1 2 d . . . C47 C 0.4946(9) 0.0606(7) 0.58106(10) 0.0324(12) Uani 1 2 d . . . C48 C 0.3191(10) 0.1716(7) 0.57056(11) 0.0360(13) Uani 1 2 d . . . C49 C 0.3191(10) 0.2269(7) 0.54375(10) 0.0353(13) Uani 1 2 d . . . C50 C 0.4902(10) 0.1785(7) 0.52637(11) 0.0367(13) Uani 1 2 d . . . C51 C 0.6679(10) 0.0706(7) 0.53614(11) 0.0360(13) Uani 1 2 d . . . C52 C 0.6703(9) 0.0144(7) 0.56297(10) 0.0337(12) Uani 1 2 d . . . C53 C 0.3177(9) -0.3425(7) 0.83826(10) 0.0287(11) Uani 1 2 d . . . C54 C 0.5265(9) -0.4297(7) 0.84327(10) 0.0307(12) Uani 1 2 d . . . C55 C 0.6094(9) -0.4507(7) 0.86914(10) 0.0312(12) Uani 1 2 d . . . C56 C 0.4943(9) -0.3848(7) 0.89136(10) 0.0312(12) Uani 1 2 d . . . C57 C 0.2832(9) -0.3007(7) 0.88626(10) 0.0313(12) Uani 1 2 d . . . C58 C 0.1981(10) -0.2798(7) 0.86061(11) 0.0350(13) Uani 1 2 d . . . C59 C 0.5902(9) -0.4012(7) 0.91917(10) 0.0300(12) Uani 1 2 d . . . C60 C 0.7987(10) -0.4846(7) 0.92504(11) 0.0345(13) Uani 1 2 d . . . C61 C 0.8825(10) -0.5009(7) 0.95089(11) 0.0363(13) Uani 1 2 d . . . C62 C 0.7592(9) -0.4329(7) 0.97231(11) 0.0358(13) Uani 1 2 d . . . C63 C 0.5527(9) -0.3481(7) 0.96709(11) 0.0334(12) Uani 1 2 d . . . C64 C 0.4698(9) -0.3311(7) 0.94126(10) 0.0335(12) Uani 1 2 d . . . H2 H 1.2797 0.44855 0.70803 0.0376 Uiso 1 2 calc R . . H3 H 1.17 0.36586 0.75374 0.0392 Uiso 1 2 calc R . . H6 H 0.42588 0.10224 0.75796 0.0373 Uiso 1 2 calc R . . H7 H 0.3934 0.04689 0.80799 0.0379 Uiso 1 2 calc R . . H10 H 0.6865 0.2774 0.65445 0.0408 Uiso 1 2 calc R . . H11 H 0.69095 0.36432 0.61 0.0411 Uiso 1 2 calc R . . H13 H 1.30368 0.59396 0.61898 0.0425 Uiso 1 2 calc R . . H14 H 1.3043 0.50367 0.66306 0.0419 Uiso 1 2 calc R . . H16 H 0.70226 0.43787 0.56858 0.0418 Uiso 1 2 calc R . . H17 H 0.70949 0.53294 0.52429 0.0430 Uiso 1 2 calc R . . H18 H 1.00138 0.71878 0.50775 0.0424 Uiso 1 2 calc R . . H19 H 1.28981 0.8028 0.53634 0.0423 Uiso 1 2 calc R . . H20 H 1.28528 0.70799 0.58065 0.0428 Uiso 1 2 calc R . . H22 H 1.10411 0.28463 0.82917 0.0366 Uiso 1 2 calc R . . H23 H 1.24668 0.26641 0.8718 0.0361 Uiso 1 2 calc R . . H25 H 0.69511 -0.01546 0.89713 0.0390 Uiso 1 2 calc R . . H26 H 0.54952 0.00328 0.85466 0.0399 Uiso 1 2 calc R . . H28 H 1.37351 0.25325 0.91052 0.0397 Uiso 1 2 calc R . . H29 H 1.52145 0.23328 0.95332 0.0397 Uiso 1 2 calc R . . H30 H 1.32758 0.07241 0.98735 0.0418 Uiso 1 2 calc R . . H31 H 0.98527 -0.07028 0.97784 0.0412 Uiso 1 2 calc R . . H32 H 0.84097 -0.04994 0.93497 0.0379 Uiso 1 2 calc R . . H34 H 0.77893 -0.33186 0.69971 0.0379 Uiso 1 2 calc R . . H35 H 0.67344 -0.39526 0.74646 0.0347 Uiso 1 2 calc R . . H38 H -0.07542 -0.16095 0.76344 0.0376 Uiso 1 2 calc R . . H39 H -0.10757 -0.21413 0.81371 0.0371 Uiso 1 2 calc R . . H42 H 0.18774 0.00917 0.66518 0.0440 Uiso 1 2 calc R . . H43 H 0.18702 0.10092 0.62111 0.0438 Uiso 1 2 calc R . . H45 H 0.79933 -0.13285 0.61022 0.0381 Uiso 1 2 calc R . . H46 H 0.79915 -0.22659 0.65426 0.0400 Uiso 1 2 calc R . . H48 H 0.20131 0.20802 0.58193 0.0432 Uiso 1 2 calc R . . H49 H 0.19997 0.29872 0.53733 0.0424 Uiso 1 2 calc R . . H50 H 0.48812 0.21695 0.50832 0.0440 Uiso 1 2 calc R . . H51 H 0.78526 0.03633 0.52455 0.0432 Uiso 1 2 calc R . . H52 H 0.79152 -0.05599 0.56921 0.0404 Uiso 1 2 calc R . . H54 H 0.61049 -0.47408 0.82901 0.0369 Uiso 1 2 calc R . . H55 H 0.74744 -0.51118 0.87186 0.0374 Uiso 1 2 calc R . . H57 H 0.19844 -0.25781 0.90058 0.0376 Uiso 1 2 calc R . . H58 H 0.05749 -0.2227 0.858 0.0420 Uiso 1 2 calc R . . H60 H 0.88435 -0.53088 0.91107 0.0414 Uiso 1 2 calc R . . H61 H 1.0225 -0.55778 0.95404 0.0436 Uiso 1 2 calc R . . H62 H 0.81496 -0.44442 0.98978 0.0430 Uiso 1 2 calc R . . H63 H 0.4686 -0.30189 0.98118 0.0401 Uiso 1 2 calc R . . H64 H 0.33114 -0.27214 0.93823 0.0402 Uiso 1 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0332(8) 0.0343(8) 0.0291(8) -0.0031(6) -0.0034(5) -0.0022(5) S2 0.0328(8) 0.0351(8) 0.0291(8) 0.0023(6) -0.0030(5) -0.0017(6) O1 0.034(2) 0.034(2) 0.0290(19) -0.0009(16) -0.0022(15) -0.0046(15) O2 0.035(2) 0.029(2) 0.0285(19) -0.0007(16) -0.0022(15) -0.0023(14) C1 0.028(3) 0.024(3) 0.039(3) 0.002(2) -0.005(2) -0.004(2) C2 0.033(3) 0.031(3) 0.030(3) 0.002(2) -0.003(2) -0.004(2) C3 0.038(3) 0.031(3) 0.030(3) 0.001(2) -0.007(2) -0.004(2) C4 0.029(3) 0.028(3) 0.032(3) 0.007(2) -0.003(2) -0.003(2) C5 0.034(3) 0.026(3) 0.027(3) 0.002(2) -0.008(2) -0.006(2) C6 0.032(3) 0.029(3) 0.033(3) 0.001(2) -0.008(2) -0.004(2) C7 0.033(3) 0.030(3) 0.032(3) 0.001(2) -0.005(2) -0.003(2) C8 0.033(3) 0.025(3) 0.025(3) 0.002(2) 0.002(2) 0.001(2) C9 0.026(3) 0.029(3) 0.035(3) 0.001(2) -0.003(2) -0.004(2) C10 0.037(3) 0.033(3) 0.033(3) -0.009(2) -0.002(2) -0.002(2) C11 0.032(3) 0.041(3) 0.030(3) -0.006(2) -0.005(2) -0.004(2) C12 0.031(3) 0.028(3) 0.032(3) 0.006(2) 0.003(2) -0.008(2) C13 0.035(3) 0.034(3) 0.037(3) -0.003(2) -0.004(2) 0.004(2) C14 0.035(3) 0.033(3) 0.037(3) -0.008(2) -0.006(2) -0.002(2) C15 0.035(3) 0.025(3) 0.028(3) 0.007(2) -0.000(2) -0.006(2) C16 0.036(3) 0.034(3) 0.034(3) -0.006(2) -0.004(2) -0.000(2) C17 0.037(3) 0.037(3) 0.034(3) -0.000(2) -0.011(2) -0.003(2) C18 0.041(3) 0.031(3) 0.034(3) 0.005(2) 0.001(2) -0.003(2) C19 0.040(3) 0.032(3) 0.034(3) -0.005(2) 0.003(2) -0.007(2) C20 0.038(3) 0.039(3) 0.030(3) -0.005(3) -0.003(2) -0.005(2) C21 0.032(3) 0.029(3) 0.030(3) 0.005(2) 0.000(2) -0.003(2) C22 0.030(3) 0.033(3) 0.028(3) -0.003(2) 0.004(2) -0.003(2) C23 0.031(3) 0.027(3) 0.033(3) 0.000(2) 0.001(2) -0.008(2) C24 0.025(3) 0.026(3) 0.032(3) 0.005(2) 0.005(2) -0.006(2) C25 0.029(3) 0.036(3) 0.033(3) -0.004(2) 0.004(2) -0.004(2) C26 0.037(3) 0.034(3) 0.030(3) -0.001(2) -0.003(2) -0.008(2) C27 0.032(3) 0.028(3) 0.030(3) 0.003(2) 0.002(2) -0.005(2) C28 0.033(3) 0.027(3) 0.039(3) -0.001(2) -0.002(2) -0.000(2) C29 0.032(3) 0.031(3) 0.036(3) 0.001(2) -0.006(2) -0.004(2) C30 0.039(3) 0.035(3) 0.031(3) 0.011(2) -0.008(2) -0.003(2) C31 0.039(3) 0.035(3) 0.029(3) -0.005(2) 0.005(2) -0.006(2) C32 0.034(3) 0.033(3) 0.029(3) -0.000(2) 0.004(2) -0.006(2) C33 0.034(3) 0.029(3) 0.035(3) -0.004(2) -0.005(2) -0.009(2) C34 0.033(3) 0.029(3) 0.033(3) -0.001(2) -0.009(2) -0.005(2) C35 0.029(3) 0.027(3) 0.031(3) 0.003(2) -0.007(2) -0.005(2) C36 0.035(3) 0.025(3) 0.027(3) -0.004(2) -0.005(2) -0.001(2) C37 0.035(3) 0.026(3) 0.030(3) -0.003(2) -0.008(2) -0.002(2) C38 0.034(3) 0.024(3) 0.036(3) 0.003(2) -0.008(2) -0.003(2) C39 0.033(3) 0.026(3) 0.034(3) 0.003(2) -0.001(2) -0.003(2) C40 0.028(3) 0.033(3) 0.029(3) -0.005(2) 0.003(2) -0.006(2) C41 0.029(3) 0.033(3) 0.034(3) -0.007(2) -0.005(2) -0.008(2) C42 0.037(3) 0.041(3) 0.032(3) 0.001(3) 0.005(2) -0.004(2) C43 0.042(3) 0.038(3) 0.029(3) 0.003(3) 0.001(2) -0.001(2) C44 0.030(3) 0.025(3) 0.033(3) -0.003(2) -0.004(2) -0.009(2) C45 0.028(3) 0.039(3) 0.029(3) 0.011(2) 0.004(2) -0.008(2) C46 0.031(3) 0.037(3) 0.033(3) 0.005(2) -0.001(2) -0.008(2) C47 0.034(3) 0.031(3) 0.032(3) -0.007(2) -0.006(2) -0.005(2) C48 0.040(3) 0.040(3) 0.029(3) 0.007(3) -0.002(2) -0.009(2) C49 0.039(3) 0.037(3) 0.030(3) 0.006(3) -0.006(2) -0.004(2) C50 0.043(3) 0.035(3) 0.032(3) -0.004(3) -0.002(2) -0.004(2) C51 0.038(3) 0.037(3) 0.032(3) 0.004(2) 0.006(2) -0.003(2) C52 0.033(3) 0.038(3) 0.031(3) 0.002(2) 0.005(2) -0.007(2) C53 0.030(3) 0.024(3) 0.032(3) -0.003(2) 0.004(2) -0.005(2) C54 0.032(3) 0.031(3) 0.029(3) -0.004(2) 0.007(2) -0.006(2) C55 0.035(3) 0.025(3) 0.033(3) -0.000(2) 0.000(2) 0.001(2) C56 0.035(3) 0.029(3) 0.029(3) -0.002(2) 0.001(2) 0.000(2) C57 0.029(3) 0.036(3) 0.030(3) 0.000(2) 0.003(2) -0.004(2) C58 0.036(3) 0.034(3) 0.035(3) 0.001(2) -0.002(2) -0.003(2) C59 0.026(3) 0.033(3) 0.031(3) -0.007(2) 0.000(2) 0.001(2) C60 0.039(3) 0.032(3) 0.034(3) -0.002(2) -0.001(2) -0.004(2) C61 0.034(3) 0.034(3) 0.041(3) 0.000(2) -0.003(2) -0.003(2) C62 0.035(3) 0.038(3) 0.035(3) -0.003(2) -0.006(2) -0.006(2) C63 0.038(3) 0.031(3) 0.031(3) -0.001(2) 0.002(2) -0.005(2) C64 0.032(3) 0.034(3) 0.034(3) 0.000(2) 0.001(2) -0.001(2) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r4' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r4' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2011)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 S1 C1 1.755(5) yes . . S1 C4 1.734(5) yes . . S2 C33 1.742(5) yes . . S2 C36 1.742(5) yes . . O1 C5 1.377(6) yes . . O1 C8 1.384(6) yes . . O2 C37 1.386(6) yes . . O2 C40 1.386(6) yes . . C1 C2 1.361(7) yes . . C1 C9 1.456(7) yes . . C2 C3 1.393(7) yes . . C3 C4 1.377(7) yes . . C4 C5 1.434(7) yes . . C5 C6 1.361(7) yes . . C6 C7 1.406(7) yes . . C7 C8 1.361(7) yes . . C8 C21 1.444(7) yes . . C9 C10 1.416(7) yes . . C9 C14 1.393(7) yes . . C10 C11 1.371(7) yes . . C11 C12 1.412(7) yes . . C12 C13 1.387(8) yes . . C12 C15 1.482(7) yes . . C13 C14 1.369(8) yes . . C15 C16 1.413(8) yes . . C15 C20 1.408(7) yes . . C16 C17 1.370(8) yes . . C17 C18 1.388(8) yes . . C18 C19 1.384(8) yes . . C19 C20 1.371(8) yes . . C21 C22 1.399(7) yes . . C21 C26 1.405(7) yes . . C22 C23 1.377(7) yes . . C23 C24 1.403(7) yes . . C24 C25 1.407(7) yes . . C24 C27 1.484(7) yes . . C25 C26 1.375(7) yes . . C27 C28 1.403(7) yes . . C27 C32 1.395(7) yes . . C28 C29 1.386(7) yes . . C29 C30 1.384(7) yes . . C30 C31 1.389(8) yes . . C31 C32 1.383(7) yes . . C33 C34 1.374(7) yes . . C33 C41 1.468(7) yes . . C34 C35 1.402(7) yes . . C35 C36 1.368(7) yes . . C36 C37 1.444(7) yes . . C37 C38 1.360(7) yes . . C38 C39 1.412(7) yes . . C39 C40 1.373(7) yes . . C40 C53 1.442(7) yes . . C41 C42 1.404(8) yes . . C41 C46 1.400(7) yes . . C42 C43 1.365(7) yes . . C43 C44 1.393(7) yes . . C44 C45 1.416(7) yes . . C44 C47 1.493(7) yes . . C45 C46 1.365(7) yes . . C47 C48 1.410(8) yes . . C47 C52 1.404(7) yes . . C48 C49 1.378(7) yes . . C49 C50 1.367(8) yes . . C50 C51 1.394(8) yes . . C51 C52 1.381(7) yes . . C53 C54 1.398(7) yes . . C53 C58 1.403(7) yes . . C54 C55 1.380(7) yes . . C55 C56 1.395(7) yes . . C56 C57 1.400(7) yes . . C56 C59 1.496(7) yes . . C57 C58 1.375(7) yes . . C59 C60 1.391(7) yes . . C59 C64 1.417(7) yes . . C60 C61 1.379(8) yes . . C61 C62 1.393(8) yes . . C62 C63 1.380(8) yes . . C63 C64 1.376(7) yes . . C2 H2 0.930 no . . C3 H3 0.930 no . . C6 H6 0.930 no . . C7 H7 0.930 no . . C10 H10 0.930 no . . C11 H11 0.930 no . . C13 H13 0.930 no . . C14 H14 0.930 no . . C16 H16 0.930 no . . C17 H17 0.930 no . . C18 H18 0.930 no . . C19 H19 0.930 no . . C20 H20 0.930 no . . C22 H22 0.930 no . . C23 H23 0.930 no . . C25 H25 0.930 no . . C26 H26 0.930 no . . C28 H28 0.930 no . . C29 H29 0.930 no . . C30 H30 0.930 no . . C31 H31 0.930 no . . C32 H32 0.930 no . . C34 H34 0.930 no . . C35 H35 0.930 no . . C38 H38 0.930 no . . C39 H39 0.930 no . . C42 H42 0.930 no . . C43 H43 0.930 no . . C45 H45 0.930 no . . C46 H46 0.930 no . . C48 H48 0.930 no . . C49 H49 0.930 no . . C50 H50 0.930 no . . C51 H51 0.930 no . . C52 H52 0.930 no . . C54 H54 0.930 no . . C55 H55 0.930 no . . C57 H57 0.930 no . . C58 H58 0.930 no . . C60 H60 0.930 no . . C61 H61 0.930 no . . C62 H62 0.930 no . . C63 H63 0.930 no . . C64 H64 0.930 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 S1 C4 92.0(2) yes . . . C33 S2 C36 91.8(2) yes . . . C5 O1 C8 107.2(4) yes . . . C37 O2 C40 106.5(4) yes . . . S1 C1 C2 109.4(4) yes . . . S1 C1 C9 121.7(4) yes . . . C2 C1 C9 128.5(5) yes . . . C1 C2 C3 114.9(5) yes . . . C2 C3 C4 113.2(5) yes . . . S1 C4 C3 110.3(4) yes . . . S1 C4 C5 121.8(4) yes . . . C3 C4 C5 127.8(5) yes . . . O1 C5 C4 116.5(4) yes . . . O1 C5 C6 109.4(4) yes . . . C4 C5 C6 134.0(5) yes . . . C5 C6 C7 106.9(5) yes . . . C6 C7 C8 108.1(5) yes . . . O1 C8 C7 108.4(4) yes . . . O1 C8 C21 116.7(4) yes . . . C7 C8 C21 134.8(5) yes . . . C1 C9 C10 123.5(4) yes . . . C1 C9 C14 120.7(5) yes . . . C10 C9 C14 115.7(5) yes . . . C9 C10 C11 121.8(5) yes . . . C10 C11 C12 121.8(5) yes . . . C11 C12 C13 115.7(5) yes . . . C11 C12 C15 121.8(5) yes . . . C13 C12 C15 122.6(5) yes . . . C12 C13 C14 122.9(5) yes . . . C9 C14 C13 122.1(5) yes . . . C12 C15 C16 122.9(5) yes . . . C12 C15 C20 121.1(5) yes . . . C16 C15 C20 116.0(5) yes . . . C15 C16 C17 122.0(5) yes . . . C16 C17 C18 120.3(5) yes . . . C17 C18 C19 119.3(5) yes . . . C18 C19 C20 120.5(5) yes . . . C15 C20 C19 122.0(5) yes . . . C8 C21 C22 122.6(4) yes . . . C8 C21 C26 120.1(5) yes . . . C22 C21 C26 117.3(5) yes . . . C21 C22 C23 121.1(5) yes . . . C22 C23 C24 122.5(5) yes . . . C23 C24 C25 115.6(4) yes . . . C23 C24 C27 122.5(4) yes . . . C25 C24 C27 121.9(4) yes . . . C24 C25 C26 122.5(5) yes . . . C21 C26 C25 121.0(5) yes . . . C24 C27 C28 121.6(4) yes . . . C24 C27 C32 122.5(5) yes . . . C28 C27 C32 115.9(5) yes . . . C27 C28 C29 122.3(5) yes . . . C28 C29 C30 119.9(5) yes . . . C29 C30 C31 119.6(5) yes . . . C30 C31 C32 119.6(5) yes . . . C27 C32 C31 122.8(5) yes . . . S2 C33 C34 109.9(4) yes . . . S2 C33 C41 120.4(4) yes . . . C34 C33 C41 129.7(5) yes . . . C33 C34 C35 114.4(5) yes . . . C34 C35 C36 113.0(5) yes . . . S2 C36 C35 111.0(4) yes . . . S2 C36 C37 118.5(4) yes . . . C35 C36 C37 130.6(5) yes . . . O2 C37 C36 117.0(4) yes . . . O2 C37 C38 110.1(4) yes . . . C36 C37 C38 132.9(5) yes . . . C37 C38 C39 106.8(5) yes . . . C38 C39 C40 107.6(5) yes . . . O2 C40 C39 109.0(4) yes . . . O2 C40 C53 118.6(4) yes . . . C39 C40 C53 132.1(5) yes . . . C33 C41 C42 121.6(5) yes . . . C33 C41 C46 122.0(5) yes . . . C42 C41 C46 116.4(5) yes . . . C41 C42 C43 121.8(5) yes . . . C42 C43 C44 122.3(5) yes . . . C43 C44 C45 115.8(5) yes . . . C43 C44 C47 122.4(5) yes . . . C45 C44 C47 121.8(4) yes . . . C44 C45 C46 122.1(5) yes . . . C41 C46 C45 121.6(5) yes . . . C44 C47 C48 121.2(5) yes . . . C44 C47 C52 122.3(5) yes . . . C48 C47 C52 116.5(5) yes . . . C47 C48 C49 121.2(5) yes . . . C48 C49 C50 121.5(5) yes . . . C49 C50 C51 118.9(5) yes . . . C50 C51 C52 120.3(5) yes . . . C47 C52 C51 121.7(5) yes . . . C40 C53 C54 123.9(5) yes . . . C40 C53 C58 119.0(5) yes . . . C54 C53 C58 117.0(5) yes . . . C53 C54 C55 120.7(5) yes . . . C54 C55 C56 122.6(5) yes . . . C55 C56 C57 116.3(5) yes . . . C55 C56 C59 122.3(5) yes . . . C57 C56 C59 121.4(5) yes . . . C56 C57 C58 121.6(5) yes . . . C53 C58 C57 121.7(5) yes . . . C56 C59 C60 123.0(5) yes . . . C56 C59 C64 120.8(4) yes . . . C60 C59 C64 116.2(5) yes . . . C59 C60 C61 122.2(5) yes . . . C60 C61 C62 120.5(5) yes . . . C61 C62 C63 118.6(5) yes . . . C62 C63 C64 120.8(5) yes . . . C59 C64 C63 121.7(5) yes . . . C1 C2 H2 122.553 no . . . C3 C2 H2 122.529 no . . . C2 C3 H3 123.382 no . . . C4 C3 H3 123.371 no . . . C5 C6 H6 126.587 no . . . C7 C6 H6 126.556 no . . . C6 C7 H7 125.984 no . . . C8 C7 H7 125.953 no . . . C9 C10 H10 119.062 no . . . C11 C10 H10 119.092 no . . . C10 C11 H11 119.099 no . . . C12 C11 H11 119.119 no . . . C12 C13 H13 118.545 no . . . C14 C13 H13 118.561 no . . . C9 C14 H14 118.973 no . . . C13 C14 H14 118.970 no . . . C15 C16 H16 119.006 no . . . C17 C16 H16 118.986 no . . . C16 C17 H17 119.839 no . . . C18 C17 H17 119.876 no . . . C17 C18 H18 120.370 no . . . C19 C18 H18 120.379 no . . . C18 C19 H19 119.743 no . . . C20 C19 H19 119.752 no . . . C15 C20 H20 119.018 no . . . C19 C20 H20 119.023 no . . . C21 C22 H22 119.459 no . . . C23 C22 H22 119.454 no . . . C22 C23 H23 118.720 no . . . C24 C23 H23 118.744 no . . . C24 C25 H25 118.753 no . . . C26 C25 H25 118.772 no . . . C21 C26 H26 119.535 no . . . C25 C26 H26 119.474 no . . . C27 C28 H28 118.873 no . . . C29 C28 H28 118.853 no . . . C28 C29 H29 120.071 no . . . C30 C29 H29 120.078 no . . . C29 C30 H30 120.220 no . . . C31 C30 H30 120.217 no . . . C30 C31 H31 120.221 no . . . C32 C31 H31 120.217 no . . . C27 C32 H32 118.567 no . . . C31 C32 H32 118.609 no . . . C33 C34 H34 122.808 no . . . C35 C34 H34 122.836 no . . . C34 C35 H35 123.531 no . . . C36 C35 H35 123.518 no . . . C37 C38 H38 126.571 no . . . C39 C38 H38 126.584 no . . . C38 C39 H39 126.223 no . . . C40 C39 H39 126.195 no . . . C41 C42 H42 119.101 no . . . C43 C42 H42 119.089 no . . . C42 C43 H43 118.865 no . . . C44 C43 H43 118.838 no . . . C44 C45 H45 118.947 no . . . C46 C45 H45 118.961 no . . . C41 C46 H46 119.206 no . . . C45 C46 H46 119.228 no . . . C47 C48 H48 119.418 no . . . C49 C48 H48 119.425 no . . . C48 C49 H49 119.279 no . . . C50 C49 H49 119.240 no . . . C49 C50 H50 120.571 no . . . C51 C50 H50 120.546 no . . . C50 C51 H51 119.879 no . . . C52 C51 H51 119.852 no . . . C47 C52 H52 119.163 no . . . C51 C52 H52 119.124 no . . . C53 C54 H54 119.632 no . . . C55 C54 H54 119.619 no . . . C54 C55 H55 118.706 no . . . C56 C55 H55 118.716 no . . . C56 C57 H57 119.188 no . . . C58 C57 H57 119.190 no . . . C53 C58 H58 119.133 no . . . C57 C58 H58 119.160 no . . . C59 C60 H60 118.910 no . . . C61 C60 H60 118.913 no . . . C60 C61 H61 119.724 no . . . C62 C61 H61 119.750 no . . . C61 C62 H62 120.679 no . . . C63 C62 H62 120.674 no . . . C62 C63 H63 119.634 no . . . C64 C63 H63 119.594 no . . . C59 C64 H64 119.151 no . . . C63 C64 H64 119.139 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 S1 C4 C3 -1.7(3) no . . . . C1 S1 C4 C5 177.8(4) no . . . . C4 S1 C1 C2 1.1(3) no . . . . C4 S1 C1 C9 -172.4(4) no . . . . C33 S2 C36 C35 0.9(4) no . . . . C33 S2 C36 C37 179.4(4) no . . . . C36 S2 C33 C34 -0.7(4) no . . . . C36 S2 C33 C41 179.7(4) no . . . . C5 O1 C8 C7 -0.9(5) no . . . . C5 O1 C8 C21 177.3(4) no . . . . C8 O1 C5 C4 179.9(4) no . . . . C8 O1 C5 C6 1.0(5) no . . . . C37 O2 C40 C39 1.2(5) no . . . . C37 O2 C40 C53 -173.1(4) no . . . . C40 O2 C37 C36 176.5(4) no . . . . C40 O2 C37 C38 -0.8(5) no . . . . S1 C1 C2 C3 -0.1(6) no . . . . S1 C1 C9 C10 1.1(7) no . . . . S1 C1 C9 C14 177.3(3) no . . . . C2 C1 C9 C10 -171.1(5) no . . . . C2 C1 C9 C14 5.1(8) no . . . . C9 C1 C2 C3 172.8(4) no . . . . C1 C2 C3 C4 -1.2(7) no . . . . C2 C3 C4 S1 2.0(6) no . . . . C2 C3 C4 C5 -177.5(4) no . . . . S1 C4 C5 O1 174.4(3) no . . . . S1 C4 C5 C6 -7.1(8) no . . . . C3 C4 C5 O1 -6.2(8) no . . . . C3 C4 C5 C6 172.3(5) no . . . . O1 C5 C6 C7 -0.7(5) no . . . . C4 C5 C6 C7 -179.3(5) no . . . . C5 C6 C7 C8 0.1(6) no . . . . C6 C7 C8 O1 0.5(6) no . . . . C6 C7 C8 C21 -177.2(5) no . . . . O1 C8 C21 C22 9.0(7) no . . . . O1 C8 C21 C26 -170.2(4) no . . . . C7 C8 C21 C22 -173.4(5) no . . . . C7 C8 C21 C26 7.4(9) no . . . . C1 C9 C10 C11 175.6(4) no . . . . C1 C9 C14 C13 -175.1(4) no . . . . C10 C9 C14 C13 1.4(7) no . . . . C14 C9 C10 C11 -0.7(7) no . . . . C9 C10 C11 C12 -1.3(8) no . . . . C10 C11 C12 C13 2.5(7) no . . . . C10 C11 C12 C15 -178.0(5) no . . . . C11 C12 C13 C14 -1.9(8) no . . . . C11 C12 C15 C16 -5.4(7) no . . . . C11 C12 C15 C20 174.7(4) no . . . . C13 C12 C15 C16 174.0(4) no . . . . C13 C12 C15 C20 -5.9(7) no . . . . C15 C12 C13 C14 178.6(4) no . . . . C12 C13 C14 C9 -0.0(8) no . . . . C12 C15 C16 C17 -179.0(4) no . . . . C12 C15 C20 C19 179.2(4) no . . . . C16 C15 C20 C19 -0.7(7) no . . . . C20 C15 C16 C17 0.8(7) no . . . . C15 C16 C17 C18 -0.8(8) no . . . . C16 C17 C18 C19 0.5(8) no . . . . C17 C18 C19 C20 -0.4(8) no . . . . C18 C19 C20 C15 0.5(8) no . . . . C8 C21 C22 C23 -177.7(4) no . . . . C8 C21 C26 C25 177.5(4) no . . . . C22 C21 C26 C25 -1.8(7) no . . . . C26 C21 C22 C23 1.6(7) no . . . . C21 C22 C23 C24 -0.1(8) no . . . . C22 C23 C24 C25 -1.1(7) no . . . . C22 C23 C24 C27 178.6(4) no . . . . C23 C24 C25 C26 0.9(7) no . . . . C23 C24 C27 C28 2.7(7) no . . . . C23 C24 C27 C32 -176.6(4) no . . . . C25 C24 C27 C28 -177.5(4) no . . . . C25 C24 C27 C32 3.1(7) no . . . . C27 C24 C25 C26 -178.8(4) no . . . . C24 C25 C26 C21 0.6(8) no . . . . C24 C27 C28 C29 179.5(4) no . . . . C24 C27 C32 C31 -179.4(4) no . . . . C28 C27 C32 C31 1.2(7) no . . . . C32 C27 C28 C29 -1.0(7) no . . . . C27 C28 C29 C30 0.3(8) no . . . . C28 C29 C30 C31 0.4(8) no . . . . C29 C30 C31 C32 -0.3(8) no . . . . C30 C31 C32 C27 -0.6(8) no . . . . S2 C33 C34 C35 0.4(6) no . . . . S2 C33 C41 C42 -0.7(7) no . . . . S2 C33 C41 C46 178.9(3) no . . . . C34 C33 C41 C42 179.8(5) no . . . . C34 C33 C41 C46 -0.5(9) no . . . . C41 C33 C34 C35 179.9(5) no . . . . C33 C34 C35 C36 0.3(6) no . . . . C34 C35 C36 S2 -0.8(6) no . . . . C34 C35 C36 C37 -179.1(4) no . . . . S2 C36 C37 O2 -166.7(3) no . . . . S2 C36 C37 C38 9.9(8) no . . . . C35 C36 C37 O2 11.4(8) no . . . . C35 C36 C37 C38 -172.0(5) no . . . . O2 C37 C38 C39 0.1(5) no . . . . C36 C37 C38 C39 -176.6(5) no . . . . C37 C38 C39 C40 0.6(5) no . . . . C38 C39 C40 O2 -1.1(6) no . . . . C38 C39 C40 C53 172.1(5) no . . . . O2 C40 C53 C54 -14.0(7) no . . . . O2 C40 C53 C58 162.3(4) no . . . . C39 C40 C53 C54 173.4(5) no . . . . C39 C40 C53 C58 -10.3(8) no . . . . C33 C41 C42 C43 -178.2(4) no . . . . C33 C41 C46 C45 178.5(4) no . . . . C42 C41 C46 C45 -1.9(8) no . . . . C46 C41 C42 C43 2.1(8) no . . . . C41 C42 C43 C44 -1.5(9) no . . . . C42 C43 C44 C45 0.6(8) no . . . . C42 C43 C44 C47 -179.6(5) no . . . . C43 C44 C45 C46 -0.3(7) no . . . . C43 C44 C47 C48 4.3(8) no . . . . C43 C44 C47 C52 -176.2(5) no . . . . C45 C44 C47 C48 -175.8(4) no . . . . C45 C44 C47 C52 3.7(8) no . . . . C47 C44 C45 C46 179.8(4) no . . . . C44 C45 C46 C41 1.0(8) no . . . . C44 C47 C48 C49 -178.8(4) no . . . . C44 C47 C52 C51 178.7(4) no . . . . C48 C47 C52 C51 -1.7(8) no . . . . C52 C47 C48 C49 1.6(8) no . . . . C47 C48 C49 C50 -0.9(8) no . . . . C48 C49 C50 C51 0.1(8) no . . . . C49 C50 C51 C52 -0.2(8) no . . . . C50 C51 C52 C47 1.1(8) no . . . . C40 C53 C54 C55 175.9(4) no . . . . C40 C53 C58 C57 -175.7(4) no . . . . C54 C53 C58 C57 0.9(7) no . . . . C58 C53 C54 C55 -0.5(7) no . . . . C53 C54 C55 C56 -1.2(8) no . . . . C54 C55 C56 C57 2.3(7) no . . . . C54 C55 C56 C59 -177.3(4) no . . . . C55 C56 C57 C58 -1.9(7) no . . . . C55 C56 C59 C60 -0.8(8) no . . . . C55 C56 C59 C64 179.4(4) no . . . . C57 C56 C59 C60 179.7(4) no . . . . C57 C56 C59 C64 -0.2(7) no . . . . C59 C56 C57 C58 177.7(4) no . . . . C56 C57 C58 C53 0.3(8) no . . . . C56 C59 C60 C61 -178.9(4) no . . . . C56 C59 C64 C63 178.6(4) no . . . . C60 C59 C64 C63 -1.3(7) no . . . . C64 C59 C60 C61 0.9(7) no . . . . C59 C60 C61 C62 -0.1(8) no . . . . C60 C61 C62 C63 -0.4(8) no . . . . C61 C62 C63 C64 0.1(8) no . . . . C62 C63 C64 C59 0.8(8) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S1 C6 3.335(5) no . . S1 C10 3.174(5) no . . S2 C38 3.251(5) no . . S2 C42 3.100(6) no . . O1 C3 2.900(6) no . . O1 C22 2.827(6) no . . O2 C35 2.977(6) no . . O2 C54 2.899(6) no . . C2 C14 3.019(7) no . . C4 C8 3.560(7) no . . C5 C21 3.569(7) no . . C7 C26 3.121(7) no . . C9 C12 2.862(7) no . . C10 C13 2.736(8) no . . C11 C14 2.745(8) no . . C11 C16 2.995(7) no . . C13 C20 2.960(8) no . . C15 C18 2.819(7) no . . C16 C19 2.756(8) no . . C17 C20 2.759(8) no . . C21 C24 2.854(7) no . . C22 C25 2.755(7) no . . C23 C26 2.754(8) no . . C23 C28 2.972(7) no . . C25 C32 2.978(7) no . . C27 C30 2.825(7) no . . C28 C31 2.760(7) no . . C29 C32 2.754(8) no . . C34 C46 3.091(7) no . . C36 C40 3.572(7) no . . C37 C53 3.578(7) no . . C39 C58 3.058(7) no . . C41 C44 2.850(7) no . . C42 C45 2.741(8) no . . C43 C46 2.748(8) no . . C43 C48 2.973(7) no . . C45 C52 2.991(7) no . . C47 C50 2.821(7) no . . C48 C51 2.760(8) no . . C49 C52 2.750(8) no . . C53 C56 2.846(7) no . . C54 C57 2.761(7) no . . C55 C58 2.741(8) no . . C55 C60 2.999(7) no . . C57 C64 2.950(7) no . . C59 C62 2.827(7) no . . C60 C63 2.755(8) no . . C61 C64 2.752(8) no . . O1 C38 3.439(6) no . 1_655 O1 C39 3.561(6) no . 1_655 O2 C7 3.343(6) no . . C1 C34 3.562(7) no . 1_565 C2 C35 3.552(7) no . 1_665 C2 C36 3.415(7) no . 1_665 C3 C6 3.471(7) no . 1_655 C3 C36 3.517(7) no . 1_665 C3 C37 3.547(7) no . 1_665 C4 C35 3.585(7) no . 1_565 C5 C38 3.499(7) no . 1_655 C6 C3 3.471(7) no . 1_455 C6 C36 3.434(7) no . . C6 C37 3.382(7) no . . C7 O2 3.343(6) no . . C7 C37 3.548(7) no . . C7 C40 3.516(7) no . . C8 C39 3.418(7) no . 1_655 C15 C48 3.543(8) no . 1_655 C17 C50 3.595(8) no . . C18 C51 3.598(8) no . 1_565 C20 C47 3.584(8) no . 1_665 C27 C60 3.563(7) no . 1_565 C28 C59 3.561(7) no . 1_665 C34 C1 3.562(7) no . 1_545 C35 C2 3.552(7) no . 1_445 C35 C4 3.585(7) no . 1_545 C35 C38 3.479(7) no . 1_655 C36 C2 3.415(7) no . 1_445 C36 C3 3.517(7) no . 1_445 C36 C6 3.434(7) no . . C37 C3 3.547(7) no . 1_445 C37 C6 3.382(7) no . . C37 C7 3.548(7) no . . C38 O1 3.439(6) no . 1_455 C38 C5 3.499(7) no . 1_455 C38 C35 3.479(7) no . 1_455 C39 O1 3.561(6) no . 1_455 C39 C8 3.418(7) no . 1_455 C40 C7 3.516(7) no . . C47 C20 3.584(8) no . 1_445 C48 C15 3.543(8) no . 1_455 C50 C17 3.595(8) no . . C51 C18 3.598(8) no . 1_545 C59 C28 3.561(7) no . 1_445 C60 C27 3.563(7) no . 1_545 S1 H2 3.4538 no . . S1 H3 3.4612 no . . S1 H6 3.1772 no . . S1 H10 2.7795 no . . S2 H34 3.4588 no . . S2 H35 3.4704 no . . S2 H38 3.0721 no . . S2 H42 2.6772 no . . O1 H3 2.7006 no . . O1 H6 3.1332 no . . O1 H7 3.1254 no . . O1 H22 2.5185 no . . O2 H35 2.8140 no . . O2 H38 3.1478 no . . O2 H39 3.1431 no . . O2 H54 2.6240 no . . C1 H3 3.1916 no . . C1 H10 2.7020 no . . C1 H14 2.6251 no . . C2 H14 2.7200 no . . C4 H2 3.1840 no . . C4 H6 2.9258 no . . C5 H3 2.7916 no . . C5 H7 3.1192 no . . C7 H26 2.8455 no . . C8 H6 3.1366 no . . C8 H22 2.6655 no . . C8 H26 2.6257 no . . C9 H2 2.7933 no . . C9 H11 3.2660 no . . C9 H13 3.2415 no . . C10 H14 3.2257 no . . C11 H13 3.2144 no . . C11 H16 2.6819 no . . C12 H10 3.2617 no . . C12 H14 3.2453 no . . C12 H16 2.7033 no . . C12 H20 2.6654 no . . C13 H11 3.2137 no . . C13 H20 2.6386 no . . C14 H2 2.8189 no . . C14 H10 3.2229 no . . C15 H11 2.6825 no . . C15 H13 2.6645 no . . C15 H17 3.2690 no . . C15 H19 3.2645 no . . C16 H11 2.6740 no . . C16 H18 3.2315 no . . C16 H20 3.2382 no . . C17 H19 3.2318 no . . C18 H16 3.2254 no . . C18 H20 3.2248 no . . C19 H17 3.2318 no . . C20 H13 2.6317 no . . C20 H16 3.2373 no . . C20 H18 3.2314 no . . C21 H7 2.9375 no . . C21 H23 3.2463 no . . C21 H25 3.2502 no . . C22 H26 3.2377 no . . C23 H25 3.2230 no . . C23 H28 2.6440 no . . C24 H22 3.2674 no . . C24 H26 3.2688 no . . C24 H28 2.6670 no . . C24 H32 2.6726 no . . C25 H23 3.2233 no . . C25 H32 2.6515 no . . C26 H7 3.0423 no . . C26 H22 3.2382 no . . C27 H23 2.6827 no . . C27 H25 2.6760 no . . C27 H29 3.2760 no . . C27 H31 3.2712 no . . C28 H23 2.6491 no . . C28 H30 3.2385 no . . C28 H32 3.2149 no . . C29 H31 3.2375 no . . C30 H28 3.2297 no . . C30 H32 3.2275 no . . C31 H29 3.2373 no . . C32 H25 2.6563 no . . C32 H28 3.2153 no . . C32 H30 3.2365 no . . C33 H35 3.2052 no . . C33 H42 2.6611 no . . C33 H46 2.6676 no . . C34 H46 2.8044 no . . C36 H34 3.1815 no . . C36 H38 2.9140 no . . C37 H35 2.8392 no . . C37 H39 3.1242 no . . C39 H58 2.7525 no . . C40 H38 3.1455 no . . C40 H54 2.6907 no . . C40 H58 2.5960 no . . C41 H34 2.8373 no . . C41 H43 3.2487 no . . C41 H45 3.2431 no . . C42 H46 3.2283 no . . C43 H45 3.2229 no . . C43 H48 2.6548 no . . C44 H42 3.2439 no . . C44 H46 3.2642 no . . C44 H48 2.6814 no . . C44 H52 2.6937 no . . C45 H43 3.2257 no . . C45 H52 2.6702 no . . C46 H34 2.9086 no . . C46 H42 3.2270 no . . C47 H43 2.6802 no . . C47 H45 2.6913 no . . C47 H49 3.2613 no . . C47 H51 3.2662 no . . C48 H43 2.6463 no . . C48 H50 3.2336 no . . C48 H52 3.2371 no . . C49 H51 3.2168 no . . C50 H48 3.2247 no . . C50 H52 3.2396 no . . C51 H49 3.2171 no . . C52 H45 2.6688 no . . C52 H48 3.2378 no . . C52 H50 3.2469 no . . C53 H39 2.9101 no . . C53 H55 3.2446 no . . C53 H57 3.2564 no . . C54 H58 3.2303 no . . C55 H57 3.2189 no . . C55 H60 2.6857 no . . C56 H54 3.2628 no . . C56 H58 3.2526 no . . C56 H60 2.6917 no . . C56 H64 2.6784 no . . C57 H55 3.2168 no . . C57 H64 2.6193 no . . C58 H39 2.9680 no . . C58 H54 3.2340 no . . C59 H55 2.6789 no . . C59 H57 2.6731 no . . C59 H61 3.2559 no . . C59 H63 3.2731 no . . C60 H55 2.6793 no . . C60 H62 3.2473 no . . C60 H64 3.2268 no . . C61 H63 3.2262 no . . C62 H60 3.2382 no . . C62 H64 3.2278 no . . C63 H61 3.2253 no . . C64 H57 2.6156 no . . C64 H60 3.2292 no . . C64 H62 3.2369 no . . H2 H3 2.4051 no . . H2 H14 2.2563 no . . H6 H7 2.5059 no . . H7 H26 2.5072 no . . H10 H11 2.2751 no . . H11 H16 2.1072 no . . H13 H14 2.2643 no . . H13 H20 2.0594 no . . H16 H17 2.2836 no . . H17 H18 2.3214 no . . H18 H19 2.3161 no . . H19 H20 2.2840 no . . H22 H23 2.2813 no . . H23 H28 2.0661 no . . H25 H26 2.2806 no . . H25 H32 2.0764 no . . H28 H29 2.3012 no . . H29 H30 2.3183 no . . H30 H31 2.3251 no . . H31 H32 2.2965 no . . H34 H35 2.4202 no . . H34 H46 2.3617 no . . H38 H39 2.5156 no . . H39 H58 2.4085 no . . H42 H43 2.2667 no . . H43 H48 2.0754 no . . H45 H46 2.2693 no . . H45 H52 2.0942 no . . H48 H49 2.2898 no . . H49 H50 2.2943 no . . H50 H51 2.3297 no . . H51 H52 2.2964 no . . H54 H55 2.2865 no . . H55 H60 2.1115 no . . H57 H58 2.2813 no . . H57 H64 2.0296 no . . H60 H61 2.2897 no . . H61 H62 2.3288 no . . H62 H63 2.3141 no . . H63 H64 2.2884 no . . S1 H2 3.2496 no . 1_455 S1 H34 3.3751 no . 1_565 S1 H35 3.5185 no . 1_565 S2 H2 3.1847 no . 1_445 S2 H6 3.0642 no . . S2 H34 3.2387 no . 1_455 O1 H7 3.4207 no . 1_655 O1 H38 3.1731 no . 1_655 O1 H39 3.4073 no . 1_655 O1 H54 3.4962 no . 1_565 O2 H3 3.2568 no . 1_445 O2 H6 3.5453 no . . O2 H7 3.0045 no . . O2 H39 3.3680 no . 1_655 C1 H34 2.8296 no . 1_565 C1 H42 3.1276 no . 1_655 C2 H6 3.4821 no . 1_655 C2 H34 3.0531 no . 1_565 C3 H6 2.8426 no . 1_655 C3 H34 3.5593 no . 1_565 C3 H35 3.1217 no . 1_565 C4 H6 3.5113 no . 1_655 C4 H35 2.9173 no . 1_565 C4 H38 3.3200 no . 1_655 C5 H35 3.2455 no . 1_565 C5 H38 2.8920 no . 1_655 C6 H3 2.9140 no . 1_455 C6 H38 3.1476 no . 1_655 C7 H22 3.2109 no . 1_455 C7 H38 3.5352 no . 1_655 C7 H39 3.2530 no . 1_655 C8 H38 3.5410 no . 1_655 C8 H39 2.9137 no . 1_655 C8 H54 3.1491 no . 1_565 C9 H34 3.1049 no . 1_565 C9 H42 3.0425 no . 1_655 C9 H43 3.2922 no . 1_655 C9 H46 3.2113 no . 1_565 C10 H14 3.2824 no . 1_455 C10 H42 3.4276 no . 1_655 C10 H43 3.1505 no . 1_655 C10 H46 3.3181 no . 1_565 C11 H13 3.3155 no . 1_455 C11 H43 3.1110 no . 1_655 C11 H46 3.3916 no . 1_565 C11 H48 3.3036 no . 1_655 C12 H43 3.2351 no . 1_655 C12 H45 3.0464 no . 1_565 C12 H46 3.3432 no . 1_565 C12 H48 2.8719 no . 1_655 C13 H11 3.3322 no . 1_655 C13 H43 3.2922 no . 1_655 C13 H45 3.4346 no . 1_565 C13 H46 3.2124 no . 1_565 C13 H48 3.3674 no . 1_655 C14 H10 3.3098 no . 1_655 C14 H42 3.5812 no . 1_655 C14 H43 3.3222 no . 1_655 C14 H46 3.1502 no . 1_565 C15 H45 3.0425 no . 1_565 C15 H48 2.9233 no . 1_655 C15 H49 3.1960 no . 1_655 C15 H52 3.1824 no . 1_565 C16 H20 3.5746 no . 1_455 C16 H48 3.3058 no . 1_655 C16 H49 3.0060 no . 1_655 C16 H52 3.3341 no . 1_565 C17 H18 3.2883 no . 2_766 C17 H19 3.5745 no . 1_455 C17 H49 2.9843 no . 1_655 C17 H50 3.2409 no . 2_666 C17 H51 3.5861 no . 1_565 C17 H52 3.3788 no . 1_565 C18 H17 3.4445 no . 2_766 C18 H18 3.5203 no . 2_766 C18 H49 3.1464 no . 1_655 C18 H49 3.3509 no . 2_666 C18 H50 3.3862 no . 2_666 C18 H50 3.4680 no . 2_766 C18 H51 2.9866 no . 1_565 C18 H51 3.4499 no . 2_766 C18 H52 3.2427 no . 1_565 C19 H17 3.5815 no . 1_655 C19 H49 3.3041 no . 1_655 C19 H50 3.2079 no . 2_766 C19 H51 3.3370 no . 1_565 C19 H52 3.0552 no . 1_565 C20 H16 3.5634 no . 1_655 C20 H45 3.3235 no . 1_565 C20 H48 3.5581 no . 1_655 C20 H49 3.3232 no . 1_655 C20 H52 3.0091 no . 1_565 C21 H39 3.0264 no . 1_655 C21 H54 3.1467 no . 1_565 C21 H55 3.2472 no . 1_565 C21 H58 3.2620 no . 1_655 C22 H7 3.0850 no . 1_655 C22 H26 3.5266 no . 1_655 C22 H54 3.3654 no . 1_565 C22 H55 2.9850 no . 1_565 C22 H58 3.4464 no . 1_655 C23 H26 3.0983 no . 1_655 C23 H55 2.9695 no . 1_565 C23 H58 3.3833 no . 1_655 C23 H60 3.2059 no . 1_565 C24 H55 3.2270 no . 1_565 C24 H57 3.1468 no . 1_655 C24 H58 3.1423 no . 1_655 C24 H60 2.9553 no . 1_565 C25 H23 3.5548 no . 1_455 C25 H28 3.1530 no . 1_455 C25 H55 3.4078 no . 1_565 C25 H57 3.4303 no . 1_655 C25 H58 2.9186 no . 1_655 C26 H23 3.1198 no . 1_455 C26 H28 3.5665 no . 1_455 C26 H39 3.2740 no . 1_655 C26 H55 3.4200 no . 1_565 C26 H58 2.9923 no . 1_655 C27 H57 2.9988 no . 1_655 C27 H60 3.0035 no . 1_565 C27 H61 3.2220 no . 1_565 C27 H64 3.3322 no . 1_655 C28 H25 3.1126 no . 1_655 C28 H60 3.2390 no . 1_565 C28 H61 2.9367 no . 1_565 C28 H64 3.5497 no . 1_655 C29 H25 3.5256 no . 1_655 C29 H32 3.2510 no . 1_655 C29 H61 2.9200 no . 1_565 C29 H64 3.5017 no . 1_655 C30 H30 3.3468 no . 2_857 C30 H31 2.9584 no . 2_757 C30 H61 3.1723 no . 1_565 C30 H62 3.5195 no . 2_757 C30 H63 3.1563 no . 1_655 C30 H63 3.3946 no . 2_757 C30 H64 3.1920 no . 1_655 C31 H30 3.3010 no . 2_757 C31 H31 2.9639 no . 2_757 C31 H61 3.4244 no . 1_565 C31 H63 3.3419 no . 1_655 C31 H64 2.8988 no . 1_655 C32 H29 3.2387 no . 1_455 C32 H57 3.0954 no . 1_655 C32 H61 3.4340 no . 1_565 C32 H64 2.9579 no . 1_655 C33 H2 3.0538 no . 1_445 C33 H14 3.0322 no . 1_445 C34 H2 2.8900 no . 1_445 C34 H14 3.4058 no . 1_445 C34 H38 3.4265 no . 1_655 C35 H2 2.8222 no . 1_445 C35 H3 3.4295 no . 1_445 C35 H38 2.8027 no . 1_655 C36 H2 2.9198 no . 1_445 C36 H3 3.1414 no . 1_445 C36 H6 2.8961 no . . C36 H38 3.4611 no . 1_655 C37 H3 2.9899 no . 1_445 C37 H6 2.9522 no . . C37 H7 3.2750 no . . C38 H3 3.5338 no . 1_445 C38 H6 3.3270 no . . C38 H7 3.3323 no . . C38 H35 2.9566 no . 1_455 C39 H7 3.0756 no . . C39 H54 3.2055 no . 1_455 C40 H7 2.8474 no . . C40 H22 3.2734 no . 1_445 C41 H10 3.2819 no . . C41 H13 3.3943 no . 1_445 C41 H14 3.0327 no . 1_445 C42 H10 3.1494 no . . C42 H13 3.4762 no . 1_445 C42 H46 3.3487 no . 1_455 C43 H10 3.1937 no . . C43 H11 3.4085 no . . C43 H13 3.4042 no . 1_445 C43 H20 3.4949 no . 1_445 C43 H45 3.3694 no . 1_455 C44 H10 3.3422 no . . C44 H11 3.0168 no . . C44 H13 3.2714 no . 1_445 C44 H20 2.9628 no . 1_445 C45 H10 3.4063 no . . C45 H11 3.5825 no . . C45 H13 3.1545 no . 1_445 C45 H20 3.4047 no . 1_445 C45 H43 3.3508 no . 1_655 C46 H10 3.3728 no . . C46 H13 3.2300 no . 1_445 C46 H14 3.3837 no . 1_445 C46 H42 3.3851 no . 1_655 C47 H11 3.0092 no . . C47 H16 3.1446 no . . C47 H19 3.2664 no . 1_445 C47 H20 2.9461 no . 1_445 C48 H11 3.3182 no . . C48 H16 3.0033 no . . C48 H19 3.3529 no . 1_445 C48 H20 3.5444 no . 1_445 C48 H52 3.5153 no . 1_455 C49 H16 3.0469 no . . C49 H17 3.3478 no . . C49 H18 3.1915 no . 2_666 C49 H19 3.2692 no . 1_445 C49 H51 3.5748 no . 1_455 C50 H16 3.2026 no . . C50 H17 2.9784 no . . C50 H17 3.4710 no . 2_666 C50 H18 3.4036 no . 2_666 C50 H18 3.4489 no . 2_766 C50 H19 3.1018 no . 1_445 C50 H19 3.3466 no . 2_766 C50 H50 3.5376 no . 2_656 C50 H51 3.4801 no . 2_656 C51 H16 3.2975 no . . C51 H17 3.5473 no . . C51 H18 3.2492 no . 2_766 C51 H19 2.9913 no . 1_445 C51 H49 3.5398 no . 1_655 C51 H50 3.3146 no . 2_656 C52 H16 3.2527 no . . C52 H19 3.0784 no . 1_445 C52 H20 3.3077 no . 1_445 C52 H48 3.5670 no . 1_655 C53 H7 3.2866 no . . C53 H22 3.1497 no . 1_445 C53 H23 3.3645 no . 1_445 C53 H26 3.1020 no . . C54 H22 3.3752 no . 1_445 C54 H23 3.1014 no . 1_445 C54 H26 3.3715 no . . C54 H39 3.0056 no . 1_655 C54 H58 3.5557 no . 1_655 C55 H23 3.0057 no . 1_445 C55 H26 3.5130 no . . C55 H28 3.2655 no . 1_445 C55 H39 3.5958 no . 1_655 C55 H58 3.1505 no . 1_655 C56 H23 3.2134 no . 1_445 C56 H25 3.0692 no . . C56 H26 3.4102 no . . C56 H28 2.9530 no . 1_445 C57 H23 3.4111 no . 1_445 C57 H25 3.2925 no . . C57 H26 3.1294 no . . C57 H28 3.5885 no . 1_445 C57 H55 3.5879 no . 1_455 C57 H60 3.1063 no . 1_455 C58 H23 3.4829 no . 1_445 C58 H26 2.9665 no . . C58 H55 3.1772 no . 1_455 C58 H60 3.5594 no . 1_455 C59 H25 3.1411 no . . C59 H28 2.9660 no . 1_445 C59 H29 3.2118 no . 1_445 C59 H32 3.1778 no . . C60 H28 3.2785 no . 1_445 C60 H29 2.9703 no . 1_445 C60 H32 3.3758 no . . C60 H57 3.0898 no . 1_655 C60 H64 3.5646 no . 1_655 C61 H29 2.9073 no . 1_445 C61 H32 3.4939 no . . C61 H57 3.5307 no . 1_655 C61 H62 3.4568 no . 2_747 C61 H64 3.1676 no . 1_655 C62 H29 3.0822 no . 1_445 C62 H30 3.5033 no . 2_757 C62 H31 3.0801 no . . C62 H32 3.4103 no . . C62 H62 3.2328 no . 2_747 C62 H63 3.2617 no . 2_647 C63 H29 3.2942 no . 1_445 C63 H30 3.2387 no . 2_757 C63 H31 3.3429 no . . C63 H32 3.1742 no . . C63 H61 3.5422 no . 1_455 C63 H62 3.3441 no . 2_647 C64 H25 3.4226 no . . C64 H29 3.3540 no . 1_445 C64 H32 3.0365 no . . C64 H61 3.1536 no . 1_455 H2 S1 3.2496 no . 1_655 H2 S2 3.1847 no . 1_665 H2 C33 3.0538 no . 1_665 H2 C34 2.8900 no . 1_665 H2 C35 2.8222 no . 1_665 H2 C36 2.9198 no . 1_665 H2 H34 3.3654 no . 1_565 H2 H34 3.3509 no . 1_665 H2 H35 3.2536 no . 1_665 H3 O2 3.2568 no . 1_665 H3 C6 2.9140 no . 1_655 H3 C35 3.4295 no . 1_665 H3 C36 3.1414 no . 1_665 H3 C37 2.9899 no . 1_665 H3 C38 3.5338 no . 1_665 H3 H6 2.4950 no . 1_655 H3 H35 3.4140 no . 1_565 H3 H35 3.4423 no . 1_665 H6 S2 3.0642 no . . H6 O2 3.5453 no . . H6 C2 3.4821 no . 1_455 H6 C3 2.8426 no . 1_455 H6 C4 3.5113 no . 1_455 H6 C36 2.8961 no . . H6 C37 2.9522 no . . H6 C38 3.3270 no . . H6 H3 2.4950 no . 1_455 H6 H38 3.5279 no . . H6 H38 3.5184 no . 1_655 H7 O1 3.4207 no . 1_455 H7 O2 3.0045 no . . H7 C22 3.0850 no . 1_455 H7 C37 3.2750 no . . H7 C38 3.3323 no . . H7 C39 3.0756 no . . H7 C40 2.8474 no . . H7 C53 3.2866 no . . H7 H22 2.7033 no . 1_455 H7 H39 3.5175 no . . H7 H39 3.5114 no . 1_655 H10 C14 3.3098 no . 1_455 H10 C41 3.2819 no . . H10 C42 3.1494 no . . H10 C43 3.1937 no . . H10 C44 3.3422 no . . H10 C45 3.4063 no . . H10 C46 3.3728 no . . H10 H14 2.8423 no . 1_455 H10 H42 3.5574 no . . H10 H42 3.5775 no . 1_655 H11 C13 3.3322 no . 1_455 H11 C43 3.4085 no . . H11 C44 3.0168 no . . H11 C45 3.5825 no . . H11 C47 3.0092 no . . H11 C48 3.3182 no . . H11 H13 2.8839 no . 1_455 H11 H43 3.5633 no . . H11 H43 3.5352 no . 1_655 H11 H48 3.4148 no . . H11 H48 3.4823 no . 1_655 H13 C11 3.3155 no . 1_655 H13 C41 3.3943 no . 1_665 H13 C42 3.4762 no . 1_665 H13 C43 3.4042 no . 1_665 H13 C44 3.2714 no . 1_665 H13 C45 3.1545 no . 1_665 H13 C46 3.2300 no . 1_665 H13 H11 2.8839 no . 1_655 H13 H45 3.5549 no . 1_665 H13 H48 3.5912 no . 1_655 H14 C10 3.2824 no . 1_655 H14 C33 3.0322 no . 1_665 H14 C34 3.4058 no . 1_665 H14 C41 3.0327 no . 1_665 H14 C46 3.3837 no . 1_665 H14 H10 2.8423 no . 1_655 H14 H34 3.5754 no . 1_665 H14 H46 3.5910 no . 1_565 H14 H46 3.5362 no . 1_665 H16 C20 3.5634 no . 1_455 H16 C47 3.1446 no . . H16 C48 3.0033 no . . H16 C49 3.0469 no . . H16 C50 3.2026 no . . H16 C51 3.2975 no . . H16 C52 3.2527 no . . H16 H20 3.2369 no . 1_455 H16 H48 3.4292 no . . H16 H48 3.4321 no . 1_655 H16 H49 3.5024 no . . H16 H49 3.4440 no . 1_655 H17 C18 3.4445 no . 2_766 H17 C19 3.5815 no . 1_455 H17 C49 3.3478 no . . H17 C50 2.9784 no . . H17 C50 3.4710 no . 2_666 H17 C51 3.5473 no . . H17 H17 3.4972 no . 2_666 H17 H18 3.0347 no . 2_766 H17 H19 3.2471 no . 1_455 H17 H49 3.4854 no . . H17 H49 3.4045 no . 1_655 H17 H49 3.2982 no . 2_666 H17 H50 2.8744 no . . H17 H50 2.7042 no . 2_666 H18 C17 3.2883 no . 2_766 H18 C18 3.5203 no . 2_766 H18 C49 3.1915 no . 2_666 H18 C50 3.4036 no . 2_666 H18 C50 3.4489 no . 2_766 H18 C51 3.2492 no . 2_766 H18 H17 3.0347 no . 2_766 H18 H18 3.4518 no . 2_766 H18 H49 2.5474 no . 2_666 H18 H50 2.9882 no . 2_666 H18 H50 3.0846 no . 2_766 H18 H51 2.8728 no . 1_565 H18 H51 2.6916 no . 2_766 H19 C17 3.5745 no . 1_655 H19 C47 3.2664 no . 1_665 H19 C48 3.3529 no . 1_665 H19 C49 3.2692 no . 1_665 H19 C50 3.1018 no . 1_665 H19 C50 3.3466 no . 2_766 H19 C51 2.9913 no . 1_665 H19 C52 3.0784 no . 1_665 H19 H17 3.2471 no . 1_655 H19 H50 3.5693 no . 1_665 H19 H50 2.5596 no . 2_766 H19 H51 3.4600 no . 1_565 H19 H51 3.4052 no . 1_665 H19 H51 3.2443 no . 2_766 H19 H52 3.4891 no . 1_565 H19 H52 3.5431 no . 1_665 H20 C16 3.5746 no . 1_655 H20 C43 3.4949 no . 1_665 H20 C44 2.9628 no . 1_665 H20 C45 3.4047 no . 1_665 H20 C47 2.9461 no . 1_665 H20 C48 3.5444 no . 1_665 H20 C52 3.3077 no . 1_665 H20 H16 3.2369 no . 1_655 H20 H45 3.4041 no . 1_565 H20 H45 3.5736 no . 1_665 H20 H52 3.4144 no . 1_565 H20 H52 3.4652 no . 1_665 H22 C7 3.2109 no . 1_655 H22 C40 3.2734 no . 1_665 H22 C53 3.1497 no . 1_665 H22 C54 3.3752 no . 1_665 H22 H7 2.7033 no . 1_655 H22 H26 3.5580 no . 1_655 H22 H54 3.3951 no . 1_565 H22 H54 3.4602 no . 1_665 H22 H55 3.3702 no . 1_565 H23 C25 3.5548 no . 1_655 H23 C26 3.1198 no . 1_655 H23 C53 3.3645 no . 1_665 H23 C54 3.1014 no . 1_665 H23 C55 3.0057 no . 1_665 H23 C56 3.2134 no . 1_665 H23 C57 3.4111 no . 1_665 H23 C58 3.4829 no . 1_665 H23 H25 3.5704 no . 1_655 H23 H26 2.8141 no . 1_655 H23 H54 3.5143 no . 1_665 H23 H55 3.3479 no . 1_565 H23 H55 3.3583 no . 1_665 H23 H60 3.2785 no . 1_565 H25 C28 3.1126 no . 1_455 H25 C29 3.5256 no . 1_455 H25 C56 3.0692 no . . H25 C57 3.2925 no . . H25 C59 3.1411 no . . H25 C64 3.4226 no . . H25 H23 3.5704 no . 1_455 H25 H28 2.8592 no . 1_455 H25 H29 3.5772 no . 1_455 H25 H57 3.4154 no . . H25 H57 3.4488 no . 1_655 H25 H58 3.2918 no . 1_655 H25 H64 3.4560 no . . H26 C22 3.5266 no . 1_455 H26 C23 3.0983 no . 1_455 H26 C53 3.1020 no . . H26 C54 3.3715 no . . H26 C55 3.5130 no . . H26 C56 3.4102 no . . H26 C57 3.1294 no . . H26 C58 2.9665 no . . H26 H22 3.5580 no . 1_455 H26 H23 2.8141 no . 1_455 H26 H28 3.5732 no . 1_455 H26 H39 3.3188 no . 1_655 H26 H57 3.5696 no . . H26 H58 3.3268 no . . H26 H58 3.4072 no . 1_655 H28 C25 3.1530 no . 1_655 H28 C26 3.5665 no . 1_655 H28 C55 3.2655 no . 1_665 H28 C56 2.9530 no . 1_665 H28 C57 3.5885 no . 1_665 H28 C59 2.9660 no . 1_665 H28 C60 3.2785 no . 1_665 H28 H25 2.8592 no . 1_655 H28 H26 3.5732 no . 1_655 H28 H55 3.3410 no . 1_665 H28 H60 3.2728 no . 1_565 H28 H60 3.3853 no . 1_665 H28 H61 3.3222 no . 1_565 H29 C32 3.2387 no . 1_655 H29 C59 3.2118 no . 1_665 H29 C60 2.9703 no . 1_665 H29 C61 2.9073 no . 1_665 H29 C62 3.0822 no . 1_665 H29 C63 3.2942 no . 1_665 H29 C64 3.3540 no . 1_665 H29 H25 3.5772 no . 1_655 H29 H32 3.0044 no . 1_655 H29 H60 3.4025 no . 1_665 H29 H61 3.2964 no . 1_565 H29 H61 3.3105 no . 1_665 H29 H62 3.5615 no . 1_665 H29 H63 3.3206 no . 2_757 H30 C30 3.3468 no . 2_857 H30 C31 3.3010 no . 2_757 H30 C62 3.5033 no . 2_757 H30 C63 3.2387 no . 2_757 H30 H30 2.5910 no . 2_857 H30 H31 2.4869 no . 2_757 H30 H62 3.2020 no . 2_757 H30 H63 2.9901 no . 1_655 H30 H63 2.6818 no . 2_757 H31 C30 2.9584 no . 2_757 H31 C31 2.9639 no . 2_757 H31 C62 3.0801 no . . H31 C63 3.3429 no . . H31 H30 2.4869 no . 2_757 H31 H31 2.4999 no . 2_757 H31 H62 3.0429 no . . H31 H63 3.4712 no . . H31 H63 3.3073 no . 1_655 H31 H64 3.2265 no . 1_655 H32 C29 3.2510 no . 1_455 H32 C59 3.1778 no . . H32 C60 3.3758 no . . H32 C61 3.4939 no . . H32 C62 3.4103 no . . H32 C63 3.1742 no . . H32 C64 3.0365 no . . H32 H29 3.0044 no . 1_455 H32 H57 3.1390 no . 1_655 H32 H64 3.4011 no . . H32 H64 3.3038 no . 1_655 H34 S1 3.3751 no . 1_545 H34 S2 3.2387 no . 1_655 H34 C1 2.8296 no . 1_545 H34 C2 3.0531 no . 1_545 H34 C3 3.5593 no . 1_545 H34 C9 3.1049 no . 1_545 H34 H2 3.3509 no . 1_445 H34 H2 3.3654 no . 1_545 H34 H14 3.5754 no . 1_445 H34 H38 3.5891 no . 1_655 H35 S1 3.5185 no . 1_545 H35 C3 3.1217 no . 1_545 H35 C4 2.9173 no . 1_545 H35 C5 3.2455 no . 1_545 H35 C38 2.9566 no . 1_655 H35 H2 3.2536 no . 1_445 H35 H3 3.4423 no . 1_445 H35 H3 3.4140 no . 1_545 H35 H38 2.4862 no . 1_655 H38 O1 3.1731 no . 1_455 H38 C4 3.3200 no . 1_455 H38 C5 2.8920 no . 1_455 H38 C6 3.1476 no . 1_455 H38 C7 3.5352 no . 1_455 H38 C8 3.5410 no . 1_455 H38 C34 3.4265 no . 1_455 H38 C35 2.8027 no . 1_455 H38 C36 3.4611 no . 1_455 H38 H6 3.5184 no . 1_455 H38 H6 3.5279 no . . H38 H34 3.5891 no . 1_455 H38 H35 2.4862 no . 1_455 H39 O1 3.4073 no . 1_455 H39 O2 3.3680 no . 1_455 H39 C7 3.2530 no . 1_455 H39 C8 2.9137 no . 1_455 H39 C21 3.0264 no . 1_455 H39 C26 3.2740 no . 1_455 H39 C54 3.0056 no . 1_455 H39 C55 3.5958 no . 1_455 H39 H7 3.5114 no . 1_455 H39 H7 3.5175 no . . H39 H26 3.3188 no . 1_455 H39 H54 2.6432 no . 1_455 H42 C1 3.1276 no . 1_455 H42 C9 3.0425 no . 1_455 H42 C10 3.4276 no . 1_455 H42 C14 3.5812 no . 1_455 H42 C46 3.3851 no . 1_455 H42 H10 3.5775 no . 1_455 H42 H10 3.5574 no . . H42 H46 2.9502 no . 1_455 H43 C9 3.2922 no . 1_455 H43 C10 3.1505 no . 1_455 H43 C11 3.1110 no . 1_455 H43 C12 3.2351 no . 1_455 H43 C13 3.2922 no . 1_455 H43 C14 3.3222 no . 1_455 H43 C45 3.3508 no . 1_455 H43 H11 3.5352 no . 1_455 H43 H11 3.5633 no . . H43 H45 2.9366 no . 1_455 H45 C12 3.0464 no . 1_545 H45 C13 3.4346 no . 1_545 H45 C15 3.0425 no . 1_545 H45 C20 3.3235 no . 1_545 H45 C43 3.3694 no . 1_655 H45 H13 3.5549 no . 1_445 H45 H20 3.5736 no . 1_445 H45 H20 3.4041 no . 1_545 H45 H43 2.9366 no . 1_655 H46 C9 3.2113 no . 1_545 H46 C10 3.3181 no . 1_545 H46 C11 3.3916 no . 1_545 H46 C12 3.3432 no . 1_545 H46 C13 3.2124 no . 1_545 H46 C14 3.1502 no . 1_545 H46 C42 3.3487 no . 1_655 H46 H14 3.5362 no . 1_445 H46 H14 3.5910 no . 1_545 H46 H42 2.9502 no . 1_655 H48 C11 3.3036 no . 1_455 H48 C12 2.8719 no . 1_455 H48 C13 3.3674 no . 1_455 H48 C15 2.9233 no . 1_455 H48 C16 3.3058 no . 1_455 H48 C20 3.5581 no . 1_455 H48 C52 3.5670 no . 1_455 H48 H11 3.4823 no . 1_455 H48 H11 3.4148 no . . H48 H13 3.5912 no . 1_455 H48 H16 3.4321 no . 1_455 H48 H16 3.4292 no . . H48 H52 3.1984 no . 1_455 H49 C15 3.1960 no . 1_455 H49 C16 3.0060 no . 1_455 H49 C17 2.9843 no . 1_455 H49 C18 3.1464 no . 1_455 H49 C18 3.3509 no . 2_666 H49 C19 3.3041 no . 1_455 H49 C20 3.3232 no . 1_455 H49 C51 3.5398 no . 1_455 H49 H16 3.4440 no . 1_455 H49 H16 3.5024 no . . H49 H17 3.4045 no . 1_455 H49 H17 3.4854 no . . H49 H17 3.2982 no . 2_666 H49 H18 2.5474 no . 2_666 H49 H51 3.2126 no . 1_455 H50 C17 3.2409 no . 2_666 H50 C18 3.3862 no . 2_666 H50 C18 3.4680 no . 2_766 H50 C19 3.2079 no . 2_766 H50 C50 3.5376 no . 2_656 H50 C51 3.3146 no . 2_656 H50 H17 2.8744 no . . H50 H17 2.7042 no . 2_666 H50 H18 2.9882 no . 2_666 H50 H18 3.0846 no . 2_766 H50 H19 3.5693 no . 1_445 H50 H19 2.5596 no . 2_766 H50 H50 3.4425 no . 2_656 H50 H51 3.0418 no . 2_656 H51 C17 3.5861 no . 1_545 H51 C18 2.9866 no . 1_545 H51 C18 3.4499 no . 2_766 H51 C19 3.3370 no . 1_545 H51 C49 3.5748 no . 1_655 H51 C50 3.4801 no . 2_656 H51 H18 2.8728 no . 1_545 H51 H18 2.6916 no . 2_766 H51 H19 3.4052 no . 1_445 H51 H19 3.4600 no . 1_545 H51 H19 3.2443 no . 2_766 H51 H49 3.2126 no . 1_655 H51 H50 3.0418 no . 2_656 H51 H51 3.5210 no . 2_756 H52 C15 3.1824 no . 1_545 H52 C16 3.3341 no . 1_545 H52 C17 3.3788 no . 1_545 H52 C18 3.2427 no . 1_545 H52 C19 3.0552 no . 1_545 H52 C20 3.0091 no . 1_545 H52 C48 3.5153 no . 1_655 H52 H19 3.5431 no . 1_445 H52 H19 3.4891 no . 1_545 H52 H20 3.4652 no . 1_445 H52 H20 3.4144 no . 1_545 H52 H48 3.1984 no . 1_655 H54 O1 3.4962 no . 1_545 H54 C8 3.1491 no . 1_545 H54 C21 3.1467 no . 1_545 H54 C22 3.3654 no . 1_545 H54 C39 3.2055 no . 1_655 H54 H22 3.4602 no . 1_445 H54 H22 3.3951 no . 1_545 H54 H23 3.5143 no . 1_445 H54 H39 2.6432 no . 1_655 H54 H58 3.5769 no . 1_655 H55 C21 3.2472 no . 1_545 H55 C22 2.9850 no . 1_545 H55 C23 2.9695 no . 1_545 H55 C24 3.2270 no . 1_545 H55 C25 3.4078 no . 1_545 H55 C26 3.4200 no . 1_545 H55 C57 3.5879 no . 1_655 H55 C58 3.1772 no . 1_655 H55 H22 3.3702 no . 1_545 H55 H23 3.3583 no . 1_445 H55 H23 3.3479 no . 1_545 H55 H28 3.3410 no . 1_445 H55 H57 3.5964 no . 1_655 H55 H58 2.8891 no . 1_655 H57 C24 3.1468 no . 1_455 H57 C25 3.4303 no . 1_455 H57 C27 2.9988 no . 1_455 H57 C32 3.0954 no . 1_455 H57 C60 3.0898 no . 1_455 H57 C61 3.5307 no . 1_455 H57 H25 3.4488 no . 1_455 H57 H25 3.4154 no . . H57 H26 3.5696 no . . H57 H32 3.1390 no . 1_455 H57 H55 3.5964 no . 1_455 H57 H60 2.7885 no . 1_455 H57 H61 3.5590 no . 1_455 H58 C21 3.2620 no . 1_455 H58 C22 3.4464 no . 1_455 H58 C23 3.3833 no . 1_455 H58 C24 3.1423 no . 1_455 H58 C25 2.9186 no . 1_455 H58 C26 2.9923 no . 1_455 H58 C54 3.5557 no . 1_455 H58 C55 3.1505 no . 1_455 H58 H25 3.2918 no . 1_455 H58 H26 3.4072 no . 1_455 H58 H26 3.3268 no . . H58 H54 3.5769 no . 1_455 H58 H55 2.8891 no . 1_455 H58 H60 3.5792 no . 1_455 H60 C23 3.2059 no . 1_545 H60 C24 2.9553 no . 1_545 H60 C27 3.0035 no . 1_545 H60 C28 3.2390 no . 1_545 H60 C57 3.1063 no . 1_655 H60 C58 3.5594 no . 1_655 H60 H23 3.2785 no . 1_545 H60 H28 3.3853 no . 1_445 H60 H28 3.2728 no . 1_545 H60 H29 3.4025 no . 1_445 H60 H57 2.7885 no . 1_655 H60 H58 3.5792 no . 1_655 H60 H64 3.5688 no . 1_655 H61 C27 3.2220 no . 1_545 H61 C28 2.9367 no . 1_545 H61 C29 2.9200 no . 1_545 H61 C30 3.1723 no . 1_545 H61 C31 3.4244 no . 1_545 H61 C32 3.4340 no . 1_545 H61 C63 3.5422 no . 1_655 H61 C64 3.1536 no . 1_655 H61 H28 3.3222 no . 1_545 H61 H29 3.3105 no . 1_445 H61 H29 3.2964 no . 1_545 H61 H57 3.5590 no . 1_655 H61 H62 2.9579 no . 2_747 H61 H63 3.5532 no . 1_655 H61 H64 2.8885 no . 1_655 H62 C30 3.5195 no . 2_757 H62 C61 3.4568 no . 2_747 H62 C62 3.2328 no . 2_747 H62 C63 3.3441 no . 2_647 H62 H29 3.5615 no . 1_445 H62 H30 3.2020 no . 2_757 H62 H31 3.0429 no . . H62 H61 2.9579 no . 2_747 H62 H62 2.5123 no . 2_747 H62 H63 2.8609 no . 2_647 H63 C30 3.1563 no . 1_455 H63 C30 3.3946 no . 2_757 H63 C31 3.3419 no . 1_455 H63 C62 3.2617 no . 2_647 H63 H29 3.3206 no . 2_757 H63 H30 2.9901 no . 1_455 H63 H30 2.6818 no . 2_757 H63 H31 3.3073 no . 1_455 H63 H31 3.4712 no . . H63 H61 3.5532 no . 1_455 H63 H62 2.8609 no . 2_647 H63 H63 3.4939 no . 2_647 H64 C27 3.3322 no . 1_455 H64 C28 3.5497 no . 1_455 H64 C29 3.5017 no . 1_455 H64 C30 3.1920 no . 1_455 H64 C31 2.8988 no . 1_455 H64 C32 2.9579 no . 1_455 H64 C60 3.5646 no . 1_455 H64 C61 3.1676 no . 1_455 H64 H25 3.4560 no . . H64 H31 3.2265 no . 1_455 H64 H32 3.3038 no . 1_455 H64 H32 3.4011 no . . H64 H60 3.5688 no . 1_455 H64 H61 2.8885 no . 1_455 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 922142'