# 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_SX050 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C45 H28 S2' _chemical_formula_moiety 'C45 H28 S2' _chemical_formula_weight 632.84 _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 16.0960(4) _cell_length_b 9.0213(2) _cell_length_c 22.1626(5) _cell_angle_alpha 90.0000 _cell_angle_beta 93.855(7) _cell_angle_gamma 90.0000 _cell_volume 3210.90(13) _cell_formula_units_Z 4 _cell_measurement_reflns_used 45185 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.130 _exptl_crystal_density_diffrn 1.309 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1320.00 _exptl_absorpt_coefficient_mu 0.199 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.868 _exptl_absorpt_correction_T_max 0.974 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID II' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 50497 _diffrn_reflns_av_R_equivalents 0.0276 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _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 7345 _reflns_number_gt 6413 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0858 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7345 _refine_ls_number_parameters 424 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0386P)^2^+1.6275P] 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 0.34 _refine_diff_density_min -0.23 _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 0.0033 0.0016 ; 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) ; S S 0.1246 0.1234 ; 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 0.761239(19) -0.06135(4) 1.178776(14) 0.02011(8) Uani 1 4 d . . . S2 S 0.98276(2) 0.10514(4) 0.681151(14) 0.02133(8) Uani 1 4 d . . . C1 C 0.92585(7) 0.05250(14) 0.81099(5) 0.0168(2) Uani 1 4 d . . . C2 C 1.03426(8) -0.12747(14) 0.83712(6) 0.0183(2) Uani 1 4 d . . . C3 C 0.99548(7) -0.02950(13) 0.79470(5) 0.0163(2) Uani 1 4 d . . . C4 C 0.88915(7) -0.06786(13) 0.96395(5) 0.0157(2) Uani 1 4 d . . . C5 C 0.72720(8) -0.00842(14) 1.10601(5) 0.0177(2) Uani 1 4 d . . . C6 C 1.02590(8) -0.01923(14) 0.73397(5) 0.0171(2) Uani 1 4 d . . . C7 C 1.08677(8) -0.10079(15) 0.70884(6) 0.0213(3) Uani 1 4 d . . . C8 C 0.89631(7) 0.03222(13) 0.86761(5) 0.0154(2) Uani 1 4 d . . . C9 C 0.93499(7) -0.06664(13) 0.90920(5) 0.0156(2) Uani 1 4 d . . . C10 C 0.78134(8) -0.02913(13) 1.05608(5) 0.0168(2) Uani 1 4 d . . . C11 C 0.64917(8) 0.05238(15) 1.10568(6) 0.0215(3) Uani 1 4 d . . . C12 C 0.76702(8) 0.04912(14) 1.00121(6) 0.0180(2) Uani 1 4 d . . . C13 C 0.65938(8) -0.01517(14) 1.27351(6) 0.0198(3) Uani 1 4 d . . . C14 C 0.61690(8) 0.05507(15) 1.16346(6) 0.0226(3) Uani 1 4 d . . . C15 C 0.84939(8) -0.12597(14) 1.06312(6) 0.0191(2) Uani 1 4 d . . . C16 C 0.74147(7) 0.08555(14) 0.85183(5) 0.0167(2) Uani 1 4 d . . . C17 C 0.88304(8) 0.35792(15) 0.93246(6) 0.0203(3) Uani 1 4 d . . . C18 C 0.76925(8) 0.33954(14) 0.85581(6) 0.0191(2) Uani 1 4 d . . . C19 C 0.71228(9) -0.10329(15) 1.31126(6) 0.0232(3) Uani 1 4 d . . . C20 C 0.81999(7) 0.10381(13) 0.89402(5) 0.0157(2) Uani 1 4 d . . . C21 C 0.67023(8) -0.00223(14) 1.20838(6) 0.0185(2) Uani 1 4 d . . . C22 C 1.04755(8) 0.04892(15) 0.62599(6) 0.0200(2) Uani 1 4 d . . . C23 C 0.82069(8) 0.02865(13) 0.95587(5) 0.0159(2) Uani 1 4 d . . . C24 C 0.69899(8) -0.04265(15) 0.83447(6) 0.0214(3) Uani 1 4 d . . . C25 C 1.04269(9) 0.12104(15) 0.56636(6) 0.0236(3) Uani 1 4 d . . . C26 C 0.71549(8) 0.22314(14) 0.82802(6) 0.0184(2) Uani 1 4 d . . . C27 C 0.76772(9) 0.49318(15) 0.84886(7) 0.0267(3) Uani 1 4 d . . . C28 C 1.09861(8) -0.06214(16) 0.64809(6) 0.0230(3) Uani 1 4 d . . . C29 C 0.82791(7) 0.27278(13) 0.89675(5) 0.0164(2) Uani 1 4 d . . . C30 C 1.00509(8) -0.14577(14) 0.89403(6) 0.0180(2) Uani 1 4 d . . . C31 C 1.10215(10) 0.09027(17) 0.52473(6) 0.0288(3) Uani 1 4 d . . . C32 C 0.64711(9) 0.23314(15) 0.78633(6) 0.0256(3) Uani 1 4 d . . . C33 C 0.88112(9) 0.51153(15) 0.92588(6) 0.0250(3) Uani 1 4 d . . . C34 C 0.59471(9) 0.06239(16) 1.29904(6) 0.0239(3) Uani 1 4 d . . . C35 C 0.90320(8) -0.14552(14) 1.01779(6) 0.0190(2) Uani 1 4 d . . . C36 C 0.63767(10) -0.03424(17) 1.39773(6) 0.0312(3) Uani 1 4 d . . . C37 C 0.62995(9) -0.03197(16) 0.79315(6) 0.0257(3) Uani 1 4 d . . . C38 C 0.70157(10) -0.11141(16) 1.37316(6) 0.0282(3) Uani 1 4 d . . . C39 C 0.82441(9) 0.57789(15) 0.88394(7) 0.0294(3) Uani 1 4 d . . . C40 C 0.58387(10) 0.05130(17) 1.36038(7) 0.0299(3) Uani 1 4 d . . . C41 C 0.60441(9) 0.10473(16) 0.76921(7) 0.0275(3) Uani 1 4 d . . . C42 C 0.97991(10) 0.22292(16) 0.54966(7) 0.0296(3) Uani 1 4 d . . . C43 C 1.09875(11) 0.16052(19) 0.46888(7) 0.0375(4) Uani 1 4 d . . . C44 C 0.97726(11) 0.29307(18) 0.49366(7) 0.0387(4) Uani 1 4 d . . . C45 C 1.03692(12) 0.26240(19) 0.45334(7) 0.0420(4) Uani 1 4 d . . . H1 H 0.89947 0.12101 0.78335 0.0202 Uiso 1 4 calc R . . H2 H 1.08151 -0.18234 0.82652 0.0219 Uiso 1 4 calc R . . H7 H 1.11794 -0.17592 0.73016 0.0256 Uiso 1 4 calc R . . H11 H 0.61971 0.08905 1.0702 0.0257 Uiso 1 4 calc R . . H12 H 0.7211 0.11497 0.99555 0.0216 Uiso 1 4 calc R . . H14 H 0.56334 0.09299 1.17048 0.0272 Uiso 1 4 calc R . . H15 H 0.85872 -0.17936 1.0999 0.0230 Uiso 1 4 calc R . . H17 H 0.92163 0.31246 0.96104 0.0243 Uiso 1 4 calc R . . H19 H 0.75575 -0.1579 1.29464 0.0279 Uiso 1 4 calc R . . H24 H 0.71654 -0.13614 0.8504 0.0257 Uiso 1 4 calc R . . H27 H 0.72866 0.53891 0.82069 0.0321 Uiso 1 4 calc R . . H28 H 1.13847 -0.1092 0.62481 0.0276 Uiso 1 4 calc R . . H30 H 1.03247 -0.2114 0.92239 0.0216 Uiso 1 4 calc R . . H31 H 1.14518 0.02071 0.5348 0.0346 Uiso 1 4 calc R . . H32 H 0.62997 0.32635 0.76989 0.0307 Uiso 1 4 calc R . . H33 H 0.91871 0.57136 0.95013 0.0299 Uiso 1 4 calc R . . H34 H 0.55822 0.12275 1.27414 0.0287 Uiso 1 4 calc R . . H35 H 0.9492 -0.21121 1.02336 0.0228 Uiso 1 4 calc R . . H36 H 0.63059 -0.03965 1.43989 0.0374 Uiso 1 4 calc R . . H37 H 0.59997 -0.11899 0.78117 0.0308 Uiso 1 4 calc R . . H38 H 0.73833 -0.17019 1.39852 0.0338 Uiso 1 4 calc R . . H39 H 0.82455 0.68258 0.87929 0.0353 Uiso 1 4 calc R . . H40 H 0.53925 0.10262 1.37707 0.0359 Uiso 1 4 calc R . . H41 H 0.55741 0.11 0.74097 0.0330 Uiso 1 4 calc R . . H42 H 0.93847 0.24458 0.57692 0.0355 Uiso 1 4 calc R . . H43 H 1.13939 0.13828 0.44106 0.0450 Uiso 1 4 calc R . . H44 H 0.93427 0.36235 0.48308 0.0465 Uiso 1 4 calc R . . H45 H 1.03539 0.31101 0.41525 0.0504 Uiso 1 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 S1 0.01822(15) 0.02698(17) 0.01529(14) 0.00324(12) 0.00235(11) 0.00296(12) S2 0.02519(16) 0.01998(16) 0.01925(15) 0.00348(12) 0.00466(12) 0.00369(12) C1 0.0178(6) 0.0153(6) 0.0173(6) 0.0004(5) 0.0001(5) 0.0007(5) C2 0.0172(6) 0.0169(6) 0.0210(6) 0.0022(5) 0.0025(5) -0.0016(5) C3 0.0167(6) 0.0153(6) 0.0169(6) -0.0021(5) 0.0012(5) -0.0019(5) C4 0.0169(6) 0.0136(5) 0.0167(6) 0.0001(5) 0.0014(5) -0.0021(4) C5 0.0209(6) 0.0168(6) 0.0153(6) 0.0002(5) 0.0003(5) 0.0012(5) C6 0.0173(6) 0.0165(6) 0.0173(6) -0.0014(5) 0.0003(5) 0.0003(5) C7 0.0212(6) 0.0242(7) 0.0186(6) 0.0042(5) 0.0020(5) -0.0003(5) C8 0.0148(5) 0.0129(5) 0.0185(6) 0.0001(4) 0.0004(5) -0.0013(4) C9 0.0171(6) 0.0143(5) 0.0153(5) -0.0008(5) 0.0002(5) -0.0010(4) C10 0.0182(6) 0.0163(6) 0.0161(6) 0.0000(5) 0.0017(5) -0.0005(5) C11 0.0227(6) 0.0229(6) 0.0187(6) 0.0043(5) 0.0009(5) 0.0015(5) C12 0.0179(6) 0.0181(6) 0.0179(6) 0.0029(5) 0.0007(5) 0.0013(5) C13 0.0212(6) 0.0203(6) 0.0182(6) -0.0068(5) 0.0037(5) -0.0019(5) C14 0.0213(6) 0.0249(7) 0.0221(6) 0.0046(5) 0.0044(5) 0.0004(5) C15 0.0240(6) 0.0178(6) 0.0154(6) 0.0026(5) -0.0001(5) 0.0023(5) C16 0.0159(6) 0.0196(6) 0.0147(5) 0.0026(5) 0.0027(4) 0.0012(5) C17 0.0191(6) 0.0212(6) 0.0204(6) 0.0020(5) 0.0006(5) -0.0010(5) C18 0.0198(6) 0.0177(6) 0.0198(6) 0.0020(5) 0.0014(5) 0.0009(5) C19 0.0257(7) 0.0240(7) 0.0201(6) -0.0066(5) 0.0019(5) -0.0001(5) C20 0.0165(6) 0.0158(6) 0.0150(5) 0.0019(5) 0.0025(5) 0.0011(4) C21 0.0193(6) 0.0177(6) 0.0190(6) -0.0011(5) 0.0044(5) -0.0014(5) C22 0.0212(6) 0.0223(6) 0.0168(6) -0.0056(5) 0.0028(5) -0.0031(5) C23 0.0179(6) 0.0141(6) 0.0154(5) 0.0002(5) -0.0009(5) 0.0012(4) C24 0.0220(6) 0.0168(6) 0.0254(6) 0.0010(5) 0.0007(5) 0.0028(5) C25 0.0295(7) 0.0233(7) 0.0176(6) -0.0116(6) -0.0005(5) -0.0003(5) C26 0.0197(6) 0.0176(6) 0.0179(6) 0.0016(5) 0.0013(5) 0.0020(5) C27 0.0287(7) 0.0183(6) 0.0323(7) 0.0035(5) -0.0042(6) 0.0042(6) C28 0.0218(6) 0.0281(7) 0.0194(6) 0.0010(5) 0.0041(5) -0.0032(5) C29 0.0179(6) 0.0153(6) 0.0166(6) 0.0031(5) 0.0049(5) 0.0008(5) C30 0.0181(6) 0.0167(6) 0.0190(6) 0.0027(5) 0.0000(5) 0.0011(5) C31 0.0352(8) 0.0322(8) 0.0193(6) -0.0157(6) 0.0042(6) -0.0052(6) C32 0.0265(7) 0.0214(7) 0.0278(7) 0.0032(5) -0.0057(6) 0.0044(5) C33 0.0240(7) 0.0216(7) 0.0292(7) -0.0019(5) 0.0010(6) -0.0061(5) C34 0.0240(6) 0.0245(7) 0.0238(7) -0.0054(5) 0.0059(5) -0.0047(5) C35 0.0203(6) 0.0174(6) 0.0191(6) 0.0052(5) 0.0002(5) 0.0009(5) C36 0.0447(9) 0.0322(8) 0.0175(6) -0.0204(7) 0.0088(6) -0.0049(6) C37 0.0235(7) 0.0230(7) 0.0300(7) -0.0045(5) -0.0029(6) -0.0007(6) C38 0.0373(8) 0.0278(7) 0.0191(6) -0.0132(6) -0.0014(6) 0.0025(5) C39 0.0320(8) 0.0149(6) 0.0409(8) 0.0016(5) -0.0012(6) -0.0006(6) C40 0.0335(8) 0.0299(7) 0.0278(7) -0.0117(6) 0.0137(6) -0.0105(6) C41 0.0239(7) 0.0290(7) 0.0284(7) 0.0005(6) -0.0080(6) 0.0025(6) C42 0.0353(8) 0.0273(7) 0.0252(7) -0.0088(6) -0.0047(6) 0.0037(6) C43 0.0537(10) 0.0398(9) 0.0194(7) -0.0271(8) 0.0059(7) -0.0046(6) C44 0.0513(10) 0.0318(8) 0.0309(8) -0.0143(7) -0.0131(7) 0.0095(7) C45 0.0659(12) 0.0380(9) 0.0206(7) -0.0276(9) -0.0077(7) 0.0070(6) #============================================================================== _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, 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 C5 1.7350(12) yes . . S1 C21 1.7292(14) yes . . S2 C6 1.7326(12) yes . . S2 C22 1.7351(14) yes . . C1 C3 1.4100(17) yes . . C1 C8 1.3836(16) yes . . C2 C3 1.4056(17) yes . . C2 C30 1.3850(19) yes . . C3 C6 1.4658(16) yes . . C4 C9 1.4619(16) yes . . C4 C23 1.4064(17) yes . . C4 C35 1.3891(17) yes . . C5 C10 1.4658(17) yes . . C5 C11 1.3701(18) yes . . C6 C7 1.3729(19) yes . . C7 C28 1.4160(19) yes . . C8 C9 1.3984(16) yes . . C8 C20 1.5380(16) yes . . C9 C30 1.3953(17) yes . . C10 C12 1.4116(17) yes . . C10 C15 1.4016(18) yes . . C11 C14 1.4141(19) yes . . C12 C23 1.3809(18) yes . . C13 C19 1.4004(18) yes . . C13 C21 1.4702(19) yes . . C13 C34 1.404(2) yes . . C14 C21 1.3712(18) yes . . C15 C35 1.3811(19) yes . . C16 C20 1.5297(15) yes . . C16 C24 1.3848(18) yes . . C16 C26 1.4016(18) yes . . C17 C29 1.3818(17) yes . . C17 C33 1.3935(19) yes . . C18 C26 1.4694(18) yes . . C18 C27 1.3946(19) yes . . C18 C29 1.4008(17) yes . . C19 C38 1.3960(19) yes . . C20 C23 1.5287(16) yes . . C20 C29 1.5305(17) yes . . C22 C25 1.4704(19) yes . . C22 C28 1.3657(19) yes . . C24 C37 1.3950(19) yes . . C25 C31 1.401(2) yes . . C25 C42 1.397(2) yes . . C26 C32 1.3916(19) yes . . C27 C39 1.388(2) yes . . C31 C43 1.388(2) yes . . C32 C41 1.387(2) yes . . C33 C39 1.393(2) yes . . C34 C40 1.386(2) yes . . C36 C38 1.384(2) yes . . C36 C40 1.391(2) yes . . C37 C41 1.394(2) yes . . C42 C44 1.391(2) yes . . C43 C45 1.381(2) yes . . C44 C45 1.383(3) yes . . C1 H1 0.950 no . . C2 H2 0.950 no . . C7 H7 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C17 H17 0.950 no . . C19 H19 0.950 no . . C24 H24 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C30 H30 0.950 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C37 H37 0.950 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C43 H43 0.950 no . . C44 H44 0.950 no . . C45 H45 0.950 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 C5 S1 C21 92.59(6) yes . . . C6 S2 C22 93.11(6) yes . . . C3 C1 C8 119.37(11) yes . . . C3 C2 C30 121.44(12) yes . . . C1 C3 C2 118.92(11) yes . . . C1 C3 C6 121.49(10) yes . . . C2 C3 C6 119.55(11) yes . . . C9 C4 C23 108.94(10) yes . . . C9 C4 C35 130.89(11) yes . . . C23 C4 C35 120.17(11) yes . . . S1 C5 C10 120.00(9) yes . . . S1 C5 C11 110.32(9) yes . . . C10 C5 C11 129.67(11) yes . . . S2 C6 C3 121.19(9) yes . . . S2 C6 C7 109.72(9) yes . . . C3 C6 C7 129.06(11) yes . . . C6 C7 C28 113.52(12) yes . . . C1 C8 C9 121.15(11) yes . . . C1 C8 C20 128.43(10) yes . . . C9 C8 C20 110.40(10) yes . . . C4 C9 C8 108.95(10) yes . . . C4 C9 C30 131.12(11) yes . . . C8 C9 C30 119.93(11) yes . . . C5 C10 C12 121.04(11) yes . . . C5 C10 C15 119.69(11) yes . . . C12 C10 C15 119.26(12) yes . . . C5 C11 C14 113.23(11) yes . . . C10 C12 C23 119.09(11) yes . . . C19 C13 C21 121.60(12) yes . . . C19 C13 C34 118.65(12) yes . . . C21 C13 C34 119.75(11) yes . . . C11 C14 C21 113.63(12) yes . . . C10 C15 C35 121.48(12) yes . . . C20 C16 C24 129.20(11) yes . . . C20 C16 C26 110.37(10) yes . . . C24 C16 C26 120.38(11) yes . . . C29 C17 C33 118.94(12) yes . . . C26 C18 C27 131.18(12) yes . . . C26 C18 C29 108.45(11) yes . . . C27 C18 C29 120.33(12) yes . . . C13 C19 C38 120.44(13) yes . . . C8 C20 C16 111.74(9) yes . . . C8 C20 C23 101.37(9) yes . . . C8 C20 C29 111.51(9) yes . . . C16 C20 C23 117.15(10) yes . . . C16 C20 C29 101.22(9) yes . . . C23 C20 C29 114.25(9) yes . . . S1 C21 C13 120.50(9) yes . . . S1 C21 C14 110.23(10) yes . . . C13 C21 C14 129.26(12) yes . . . S2 C22 C25 120.38(10) yes . . . S2 C22 C28 109.72(10) yes . . . C25 C22 C28 129.89(13) yes . . . C4 C23 C12 120.88(11) yes . . . C4 C23 C20 110.32(10) yes . . . C12 C23 C20 128.75(11) yes . . . C16 C24 C37 118.77(12) yes . . . C22 C25 C31 120.45(12) yes . . . C22 C25 C42 121.53(13) yes . . . C31 C25 C42 118.02(13) yes . . . C16 C26 C18 108.83(11) yes . . . C16 C26 C32 120.67(12) yes . . . C18 C26 C32 130.48(12) yes . . . C18 C27 C39 118.64(13) yes . . . C7 C28 C22 113.92(12) yes . . . C17 C29 C18 120.73(11) yes . . . C17 C29 C20 128.67(10) yes . . . C18 C29 C20 110.60(10) yes . . . C2 C30 C9 119.18(11) yes . . . C25 C31 C43 120.59(14) yes . . . C26 C32 C41 118.87(12) yes . . . C17 C33 C39 120.40(12) yes . . . C13 C34 C40 120.32(13) yes . . . C4 C35 C15 119.12(12) yes . . . C38 C36 C40 119.64(13) yes . . . C24 C37 C41 120.84(13) yes . . . C19 C38 C36 120.30(13) yes . . . C27 C39 C33 120.91(13) yes . . . C34 C40 C36 120.63(14) yes . . . C32 C41 C37 120.46(13) yes . . . C25 C42 C44 120.91(15) yes . . . C31 C43 C45 120.70(16) yes . . . C42 C44 C45 120.29(15) yes . . . C43 C45 C44 119.47(15) yes . . . C3 C1 H1 120.313 no . . . C8 C1 H1 120.322 no . . . C3 C2 H2 119.281 no . . . C30 C2 H2 119.281 no . . . C6 C7 H7 123.231 no . . . C28 C7 H7 123.248 no . . . C5 C11 H11 123.382 no . . . C14 C11 H11 123.387 no . . . C10 C12 H12 120.465 no . . . C23 C12 H12 120.450 no . . . C11 C14 H14 123.169 no . . . C21 C14 H14 123.198 no . . . C10 C15 H15 119.263 no . . . C35 C15 H15 119.255 no . . . C29 C17 H17 120.524 no . . . C33 C17 H17 120.532 no . . . C13 C19 H19 119.788 no . . . C38 C19 H19 119.775 no . . . C16 C24 H24 120.617 no . . . C37 C24 H24 120.609 no . . . C18 C27 H27 120.675 no . . . C39 C27 H27 120.680 no . . . C7 C28 H28 123.045 no . . . C22 C28 H28 123.036 no . . . C2 C30 H30 120.411 no . . . C9 C30 H30 120.406 no . . . C25 C31 H31 119.714 no . . . C43 C31 H31 119.694 no . . . C26 C32 H32 120.556 no . . . C41 C32 H32 120.574 no . . . C17 C33 H33 119.800 no . . . C39 C33 H33 119.804 no . . . C13 C34 H34 119.841 no . . . C40 C34 H34 119.838 no . . . C4 C35 H35 120.447 no . . . C15 C35 H35 120.436 no . . . C38 C36 H36 120.177 no . . . C40 C36 H36 120.184 no . . . C24 C37 H37 119.583 no . . . C41 C37 H37 119.577 no . . . C19 C38 H38 119.837 no . . . C36 C38 H38 119.863 no . . . C27 C39 H39 119.533 no . . . C33 C39 H39 119.553 no . . . C34 C40 H40 119.673 no . . . C36 C40 H40 119.695 no . . . C32 C41 H41 119.767 no . . . C37 C41 H41 119.772 no . . . C25 C42 H42 119.543 no . . . C44 C42 H42 119.544 no . . . C31 C43 H43 119.644 no . . . C45 C43 H43 119.652 no . . . C42 C44 H44 119.839 no . . . C45 C44 H44 119.868 no . . . C43 C45 H45 120.257 no . . . C44 C45 H45 120.272 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 C5 S1 C21 C13 -179.02(9) no . . . . C5 S1 C21 C14 0.08(9) no . . . . C21 S1 C5 C10 179.05(9) no . . . . C21 S1 C5 C11 0.24(9) no . . . . C6 S2 C22 C25 -178.32(9) no . . . . C6 S2 C22 C28 0.86(9) no . . . . C22 S2 C6 C3 -179.19(9) no . . . . C22 S2 C6 C7 -0.78(9) no . . . . C3 C1 C8 C9 0.87(17) no . . . . C3 C1 C8 C20 -177.26(9) no . . . . C8 C1 C3 C2 -1.44(16) no . . . . C8 C1 C3 C6 176.01(9) no . . . . C3 C2 C30 C9 0.89(18) no . . . . C30 C2 C3 C1 0.57(17) no . . . . C30 C2 C3 C6 -176.93(10) no . . . . C1 C3 C6 S2 5.13(16) no . . . . C1 C3 C6 C7 -172.95(11) no . . . . C2 C3 C6 S2 -177.43(9) no . . . . C2 C3 C6 C7 4.49(19) no . . . . C9 C4 C23 C12 -179.55(9) no . . . . C9 C4 C23 C20 -1.79(12) no . . . . C23 C4 C9 C8 1.12(12) no . . . . C23 C4 C9 C30 -177.79(10) no . . . . C9 C4 C35 C15 179.98(10) no . . . . C35 C4 C9 C8 -179.15(11) no . . . . C35 C4 C9 C30 1.9(2) no . . . . C23 C4 C35 C15 -0.32(17) no . . . . C35 C4 C23 C12 0.69(17) no . . . . C35 C4 C23 C20 178.45(10) no . . . . S1 C5 C10 C12 -161.49(8) no . . . . S1 C5 C10 C15 17.31(15) no . . . . S1 C5 C11 C14 -0.50(14) no . . . . C10 C5 C11 C14 -179.16(11) no . . . . C11 C5 C10 C12 17.1(2) no . . . . C11 C5 C10 C15 -164.14(12) no . . . . S2 C6 C7 C28 0.51(13) no . . . . C3 C6 C7 C28 178.76(11) no . . . . C6 C7 C28 C22 0.14(16) no . . . . C1 C8 C9 C4 -178.45(9) no . . . . C1 C8 C9 C30 0.60(16) no . . . . C1 C8 C20 C16 51.78(15) no . . . . C1 C8 C20 C23 177.32(11) no . . . . C1 C8 C20 C29 -60.71(14) no . . . . C9 C8 C20 C16 -126.52(9) no . . . . C9 C8 C20 C23 -0.98(11) no . . . . C9 C8 C20 C29 121.00(9) no . . . . C20 C8 C9 C4 -0.01(12) no . . . . C20 C8 C9 C30 179.04(9) no . . . . C4 C9 C30 C2 177.34(10) no . . . . C8 C9 C30 C2 -1.47(17) no . . . . C5 C10 C12 C23 178.57(10) no . . . . C5 C10 C15 C35 -178.22(10) no . . . . C12 C10 C15 C35 0.61(18) no . . . . C15 C10 C12 C23 -0.24(17) no . . . . C5 C11 C14 C21 0.59(16) no . . . . C10 C12 C23 C4 -0.40(17) no . . . . C10 C12 C23 C20 -177.71(10) no . . . . C19 C13 C21 S1 -14.33(17) no . . . . C19 C13 C21 C14 166.76(12) no . . . . C21 C13 C19 C38 178.78(10) no . . . . C19 C13 C34 C40 -0.03(19) no . . . . C34 C13 C19 C38 -1.11(19) no . . . . C21 C13 C34 C40 -179.92(11) no . . . . C34 C13 C21 S1 165.56(10) no . . . . C34 C13 C21 C14 -13.4(2) no . . . . C11 C14 C21 S1 -0.39(15) no . . . . C11 C14 C21 C13 178.61(11) no . . . . C10 C15 C35 C4 -0.33(18) no . . . . C20 C16 C24 C37 -177.45(10) no . . . . C24 C16 C20 C8 65.51(15) no . . . . C24 C16 C20 C23 -50.78(17) no . . . . C24 C16 C20 C29 -175.70(12) no . . . . C20 C16 C26 C18 -4.48(13) no . . . . C20 C16 C26 C32 177.26(10) no . . . . C26 C16 C20 C8 -111.94(11) no . . . . C26 C16 C20 C23 131.76(10) no . . . . C26 C16 C20 C29 6.85(12) no . . . . C24 C16 C26 C18 177.81(10) no . . . . C24 C16 C26 C32 -0.45(18) no . . . . C26 C16 C24 C37 -0.22(18) no . . . . C29 C17 C33 C39 0.03(19) no . . . . C33 C17 C29 C18 -1.89(18) no . . . . C33 C17 C29 C20 177.68(11) no . . . . C26 C18 C27 C39 176.46(12) no . . . . C27 C18 C26 C16 -177.90(14) no . . . . C27 C18 C26 C32 0.1(2) no . . . . C26 C18 C29 C17 -175.59(10) no . . . . C26 C18 C29 C20 4.77(14) no . . . . C29 C18 C26 C16 -0.18(14) no . . . . C29 C18 C26 C32 177.85(12) no . . . . C27 C18 C29 C17 2.42(19) no . . . . C27 C18 C29 C20 -177.22(11) no . . . . C29 C18 C27 C39 -1.0(2) no . . . . C13 C19 C38 C36 1.0(2) no . . . . C8 C20 C23 C4 1.67(11) no . . . . C8 C20 C23 C12 179.21(10) no . . . . C8 C20 C29 C17 -67.64(14) no . . . . C8 C20 C29 C18 111.97(9) no . . . . C16 C20 C23 C4 123.52(10) no . . . . C16 C20 C23 C12 -58.94(15) no . . . . C16 C20 C29 C17 173.41(10) no . . . . C16 C20 C29 C18 -6.98(11) no . . . . C23 C20 C29 C17 46.56(15) no . . . . C23 C20 C29 C18 -133.83(9) no . . . . C29 C20 C23 C4 -118.38(10) no . . . . C29 C20 C23 C12 59.16(15) no . . . . S2 C22 C25 C31 171.27(8) no . . . . S2 C22 C25 C42 -7.94(17) no . . . . S2 C22 C28 C7 -0.72(14) no . . . . C25 C22 C28 C7 178.35(12) no . . . . C28 C22 C25 C31 -7.7(2) no . . . . C28 C22 C25 C42 173.07(12) no . . . . C16 C24 C37 C41 0.60(19) no . . . . C22 C25 C31 C43 -178.64(11) no . . . . C22 C25 C42 C44 178.40(11) no . . . . C31 C25 C42 C44 -0.8(2) no . . . . C42 C25 C31 C43 0.6(2) no . . . . C16 C26 C32 C41 0.74(19) no . . . . C18 C26 C32 C41 -177.09(12) no . . . . C18 C27 C39 C33 -0.8(2) no . . . . C25 C31 C43 C45 0.2(2) no . . . . C26 C32 C41 C37 -0.4(2) no . . . . C17 C33 C39 C27 1.3(2) no . . . . C13 C34 C40 C36 1.3(2) no . . . . C38 C36 C40 C34 -1.3(2) no . . . . C40 C36 C38 C19 0.2(2) no . . . . C24 C37 C41 C32 -0.3(2) no . . . . C25 C42 C44 C45 0.2(2) no . . . . C31 C43 C45 C44 -0.8(2) no . . . . C42 C44 C45 C43 0.6(2) 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 C15 3.0679(14) no . . S1 C19 3.1139(14) no . . S2 C1 3.1144(12) no . . S2 C42 3.0993(16) no . . C1 C16 3.1744(16) no . . C1 C29 3.2326(17) no . . C1 C30 2.8102(17) no . . C2 C7 3.0295(19) no . . C2 C8 2.7684(17) no . . C3 C9 2.7986(16) no . . C4 C10 2.7891(17) no . . C4 C16 3.5981(16) no . . C4 C29 3.5265(16) no . . C8 C17 3.2842(18) no . . C8 C18 3.4446(17) no . . C8 C24 3.2817(17) no . . C8 C26 3.4444(17) no . . C9 C16 3.5597(16) no . . C9 C29 3.5155(16) no . . C11 C12 3.0904(19) no . . C12 C16 3.3248(17) no . . C12 C29 3.2706(18) no . . C12 C35 2.8133(18) no . . C13 C36 2.8036(19) no . . C14 C34 3.0504(19) no . . C15 C23 2.7679(17) no . . C16 C41 2.7761(18) no . . C17 C23 3.1890(18) no . . C17 C27 2.8116(19) no . . C18 C33 2.7723(19) no . . C19 C40 2.776(2) no . . C23 C24 3.2835(17) no . . C24 C32 2.8118(19) no . . C25 C45 2.807(2) no . . C26 C37 2.7652(19) no . . C27 C32 3.291(2) no . . C28 C31 3.0642(19) no . . C29 C39 2.7673(18) no . . C30 C35 3.2890(19) no . . C31 C44 2.771(2) no . . C34 C38 2.781(2) no . . C42 C43 2.764(2) no . . C3 C32 3.5389(18) no . 2_646 C6 C32 3.5748(19) no . 2_646 C9 C35 3.5353(17) no . 3_757 C11 C25 3.4894(19) no . 4_455 C11 C42 3.552(2) no . 4_455 C15 C30 3.4783(18) no . 3_757 C15 C40 3.501(2) no . 2_647 C19 C28 3.4548(19) no . 3_757 C22 C43 3.588(2) no . 3_756 C22 C45 3.536(2) no . 3_756 C25 C11 3.4894(19) no . 4_554 C25 C31 3.537(2) no . 3_756 C25 C43 3.465(2) no . 3_756 C27 C41 3.581(2) no . 2_656 C28 C19 3.4548(19) no . 3_757 C28 C45 3.524(2) no . 3_756 C30 C15 3.4783(18) no . 3_757 C30 C35 3.5378(18) no . 3_757 C30 C36 3.588(2) no . 4_544 C31 C25 3.537(2) no . 3_756 C31 C42 3.486(2) no . 3_756 C32 C3 3.5389(18) no . 2_656 C32 C6 3.5748(19) no . 2_656 C35 C9 3.5353(17) no . 3_757 C35 C30 3.5378(18) no . 3_757 C36 C30 3.588(2) no . 4_445 C40 C15 3.501(2) no . 2_657 C41 C27 3.581(2) no . 2_646 C42 C11 3.552(2) no . 4_554 C42 C31 3.486(2) no . 3_756 C43 C22 3.588(2) no . 3_756 C43 C25 3.465(2) no . 3_756 C45 C22 3.536(2) no . 3_756 C45 C28 3.524(2) no . 3_756 S1 H11 3.4762 no . . S1 H14 3.4699 no . . S1 H15 2.6495 no . . S1 H19 2.7186 no . . S2 H1 2.7122 no . . S2 H7 3.4678 no . . S2 H28 3.4642 no . . S2 H42 2.6843 no . . C1 H2 3.2815 no . . C2 H1 3.2870 no . . C2 H7 2.8379 no . . C3 H7 2.8382 no . . C3 H30 3.2908 no . . C4 H12 3.2836 no . . C4 H15 3.2447 no . . C4 H17 3.4718 no . . C4 H30 2.8518 no . . C5 H12 2.6851 no . . C5 H14 3.2158 no . . C5 H15 2.6299 no . . C6 H1 2.6905 no . . C6 H2 2.6319 no . . C6 H28 3.2224 no . . C7 H2 2.7167 no . . C8 H17 3.2759 no . . C8 H24 3.2675 no . . C8 H30 3.2787 no . . C9 H1 3.2799 no . . C9 H2 3.2543 no . . C9 H35 2.8420 no . . C10 H11 2.8482 no . . C10 H35 3.2844 no . . C11 H12 2.8278 no . . C12 H11 2.9287 no . . C12 H15 3.2828 no . . C12 H17 3.5955 no . . C13 H14 2.8427 no . . C13 H38 3.2823 no . . C13 H40 3.2760 no . . C14 H34 2.7556 no . . C15 H12 3.2887 no . . C16 H1 3.0647 no . . C16 H12 3.2348 no . . C16 H32 3.2863 no . . C16 H37 3.2504 no . . C17 H39 3.2717 no . . C18 H1 3.3632 no . . C18 H17 3.2780 no . . C18 H32 2.8447 no . . C18 H39 3.2524 no . . C19 H34 3.2726 no . . C19 H36 3.2695 no . . C20 H1 2.8458 no . . C20 H12 2.8440 no . . C20 H17 2.8459 no . . C20 H24 2.8595 no . . C21 H11 3.2223 no . . C21 H19 2.6773 no . . C21 H34 2.6456 no . . C22 H7 3.2212 no . . C22 H31 2.6544 no . . C22 H42 2.6691 no . . C23 H17 3.0304 no . . C23 H24 3.1555 no . . C23 H35 3.2836 no . . C24 H41 3.2785 no . . C25 H28 2.8461 no . . C25 H43 3.2771 no . . C25 H44 3.2800 no . . C26 H1 3.3155 no . . C26 H24 3.2788 no . . C26 H27 2.8620 no . . C26 H41 3.2524 no . . C27 H32 3.1181 no . . C27 H33 3.2723 no . . C28 H31 2.7709 no . . C29 H1 3.1475 no . . C29 H12 3.2068 no . . C29 H27 3.2857 no . . C29 H33 3.2494 no . . C30 H35 3.1177 no . . C31 H28 2.8854 no . . C31 H42 3.2598 no . . C31 H45 3.2645 no . . C32 H27 3.1269 no . . C32 H37 3.2663 no . . C33 H27 3.2785 no . . C34 H14 2.8733 no . . C34 H19 3.2729 no . . C34 H36 3.2685 no . . C35 H30 3.1216 no . . C36 H19 3.2651 no . . C36 H34 3.2669 no . . C37 H32 3.2734 no . . C38 H40 3.2546 no . . C39 H17 3.2776 no . . C40 H38 3.2566 no . . C41 H24 3.2834 no . . C42 H31 3.2605 no . . C42 H45 3.2650 no . . C43 H44 3.2458 no . . C44 H43 3.2447 no . . C45 H31 3.2599 no . . C45 H42 3.2591 no . . H2 H7 2.2531 no . . H2 H30 2.3306 no . . H7 H28 2.4549 no . . H11 H12 2.4121 no . . H11 H14 2.4566 no . . H14 H34 2.3200 no . . H15 H35 2.3266 no . . H17 H33 2.3483 no . . H19 H38 2.3405 no . . H24 H37 2.3477 no . . H27 H32 2.6884 no . . H27 H39 2.3408 no . . H28 H31 2.3224 no . . H30 H35 2.6846 no . . H31 H43 2.3289 no . . H32 H41 2.3417 no . . H33 H39 2.3343 no . . H34 H40 2.3289 no . . H36 H38 2.3342 no . . H36 H40 2.3392 no . . H37 H41 2.3342 no . . H42 H44 2.3323 no . . H43 H45 2.3300 no . . H44 H45 2.3351 no . . S1 H2 3.3605 no . 3_757 S1 H7 3.4510 no . 3_757 S1 H7 3.5479 no . 4_445 S2 H14 3.0324 no . 4_554 S2 H27 3.4526 no . 2_646 S2 H32 3.3257 no . 2_646 S2 H34 3.3782 no . 4_554 S2 H37 2.9688 no . 2_656 C1 H32 2.8224 no . 2_646 C2 H15 3.5006 no . 3_757 C2 H32 3.4559 no . 2_646 C2 H41 3.2308 no . 2_646 C3 H32 2.7256 no . 2_646 C3 H41 3.4403 no . 2_646 C4 H33 3.3065 no . 1_545 C4 H39 3.0672 no . 1_545 C5 H38 3.1042 no . 2_657 C5 H44 3.3649 no . 2_646 C6 H32 2.8659 no . 2_646 C7 H19 3.4502 no . 3_757 C8 H32 3.5695 no . 2_646 C8 H39 3.3750 no . 1_545 C9 H33 3.4042 no . 1_545 C9 H35 3.4084 no . 3_757 C9 H39 2.9256 no . 1_545 C10 H38 3.4119 no . 2_657 C11 H38 3.0942 no . 2_657 C11 H44 2.8735 no . 2_646 C12 H38 3.3740 no . 2_657 C13 H2 3.2551 no . 4_445 C13 H7 3.0080 no . 4_445 C13 H41 3.5862 no . 3_657 C14 H19 3.3931 no . 2_657 C15 H30 3.5917 no . 3_757 C15 H40 3.2628 no . 2_647 C17 H35 3.1059 no . 3_757 C17 H36 2.9982 no . 2_657 C17 H40 2.8932 no . 4_554 C18 H43 2.9171 no . 4_455 C19 H2 2.8949 no . 4_445 C19 H7 3.0227 no . 4_445 C19 H28 3.3160 no . 3_757 C21 H7 3.0703 no . 4_445 C21 H19 3.3293 no . 2_657 C22 H14 3.3822 no . 4_554 C23 H39 3.5561 no . 1_545 C24 H39 3.3084 no . 1_545 C25 H11 2.8931 no . 4_554 C25 H14 3.4623 no . 4_554 C25 H38 3.5857 no . 3_757 C26 H43 3.1229 no . 4_455 C27 H24 3.4447 no . 1_565 C27 H43 3.2274 no . 4_455 C28 H19 3.2629 no . 3_757 C28 H38 3.5655 no . 3_757 C28 H45 3.3550 no . 3_756 C29 H43 3.3491 no . 4_455 C30 H33 3.1974 no . 1_545 C30 H36 3.5905 no . 4_544 C30 H39 3.2896 no . 1_545 C31 H11 3.0702 no . 4_554 C31 H12 3.3647 no . 4_554 C31 H38 3.0690 no . 3_757 C32 H45 3.4995 no . 4_455 C33 H30 3.4948 no . 1_565 C33 H35 3.4360 no . 1_565 C33 H36 3.0289 no . 2_657 C33 H40 3.0132 no . 4_554 C34 H2 3.4912 no . 4_445 C34 H15 3.2834 no . 2_657 C34 H37 3.5343 no . 3_657 C34 H41 2.9847 no . 3_657 C35 H17 3.2032 no . 3_757 C35 H33 2.9807 no . 1_545 C35 H39 3.5926 no . 1_545 C35 H40 3.3407 no . 2_647 C36 H2 3.1070 no . 4_445 C36 H15 3.2024 no . 2_657 C36 H30 2.9250 no . 4_445 C37 H1 3.5765 no . 2_646 C37 H14 3.3120 no . 3_657 C37 H27 3.5673 no . 2_646 C37 H34 3.3854 no . 3_657 C38 H2 2.8278 no . 4_445 C38 H28 3.2522 no . 3_757 C38 H30 3.3990 no . 4_445 C38 H31 3.1998 no . 3_757 C39 H24 3.1700 no . 1_565 C39 H41 3.4748 no . 2_656 C40 H2 3.4117 no . 4_445 C40 H15 2.7246 no . 2_657 C40 H30 3.4826 no . 4_445 C40 H33 3.5999 no . 4_455 C40 H35 3.4201 no . 2_657 C40 H41 3.4128 no . 3_657 C41 H14 3.5699 no . 3_657 C41 H27 3.5017 no . 2_646 C41 H34 3.4130 no . 3_657 C41 H45 3.5737 no . 4_455 C42 H11 2.8303 no . 4_554 C42 H14 3.3538 no . 4_554 C42 H31 3.4470 no . 3_756 C43 H11 3.1872 no . 4_554 C43 H12 2.8589 no . 4_554 C44 H11 3.3574 no . 2_656 C44 H11 2.9568 no . 4_554 C44 H28 3.5295 no . 3_756 C44 H31 3.4825 no . 3_756 C44 H44 3.4436 no . 3_766 C45 H11 3.1330 no . 4_554 C45 H12 3.2426 no . 4_554 C45 H28 3.4960 no . 3_756 H1 C37 3.5765 no . 2_656 H1 H27 3.0789 no . 2_646 H1 H32 2.9339 no . 2_646 H1 H34 3.4619 no . 4_554 H1 H37 2.7474 no . 2_656 H2 S1 3.3605 no . 3_757 H2 C13 3.2551 no . 4_544 H2 C19 2.8949 no . 4_544 H2 C34 3.4912 no . 4_544 H2 C36 3.1070 no . 4_544 H2 C38 2.8278 no . 4_544 H2 C40 3.4117 no . 4_544 H2 H19 3.2724 no . 4_544 H2 H38 3.1853 no . 4_544 H2 H41 3.2089 no . 2_646 H7 S1 3.4510 no . 3_757 H7 S1 3.5479 no . 4_544 H7 C13 3.0080 no . 4_544 H7 C19 3.0227 no . 4_544 H7 C21 3.0703 no . 4_544 H7 H19 2.9638 no . 4_544 H7 H41 3.5140 no . 2_646 H11 C25 2.8931 no . 4_455 H11 C31 3.0702 no . 4_455 H11 C42 2.8303 no . 4_455 H11 C43 3.1872 no . 4_455 H11 C44 3.3574 no . 2_646 H11 C44 2.9568 no . 4_455 H11 C45 3.1330 no . 4_455 H11 H38 3.1947 no . 2_657 H11 H42 3.2930 no . 4_455 H11 H44 2.4888 no . 2_646 H11 H44 3.4720 no . 4_455 H11 H45 3.5688 no . 2_646 H12 C31 3.3647 no . 4_455 H12 C43 2.8589 no . 4_455 H12 C45 3.2426 no . 4_455 H12 H38 3.0803 no . 2_657 H12 H43 2.8160 no . 4_455 H12 H44 3.4397 no . 2_646 H12 H45 3.4399 no . 4_455 H14 S2 3.0324 no . 4_455 H14 C22 3.3822 no . 4_455 H14 C25 3.4623 no . 4_455 H14 C37 3.3120 no . 3_657 H14 C41 3.5699 no . 3_657 H14 C42 3.3538 no . 4_455 H14 H37 2.9141 no . 3_657 H14 H41 3.3905 no . 3_657 H14 H42 3.1506 no . 4_455 H14 H45 3.4929 no . 2_646 H15 C2 3.5006 no . 3_757 H15 C34 3.2834 no . 2_647 H15 C36 3.2024 no . 2_647 H15 C40 2.7246 no . 2_647 H15 H34 3.5022 no . 2_647 H15 H36 3.3752 no . 2_647 H15 H40 2.5910 no . 2_647 H17 C35 3.2032 no . 3_757 H17 H30 2.7919 no . 3_757 H17 H33 3.3013 no . 3_767 H17 H35 2.2760 no . 3_757 H17 H36 2.7487 no . 2_657 H17 H40 2.8475 no . 4_554 H19 C7 3.4502 no . 3_757 H19 C14 3.3931 no . 2_647 H19 C21 3.3293 no . 2_647 H19 C28 3.2629 no . 3_757 H19 H2 3.2724 no . 4_445 H19 H7 2.9638 no . 4_445 H19 H28 3.3887 no . 3_757 H24 C27 3.4447 no . 1_545 H24 C39 3.1700 no . 1_545 H24 H27 3.0137 no . 1_545 H24 H39 2.4408 no . 1_545 H24 H42 3.2432 no . 2_646 H27 S2 3.4526 no . 2_656 H27 C37 3.5673 no . 2_656 H27 C41 3.5017 no . 2_656 H27 H1 3.0789 no . 2_656 H27 H24 3.0137 no . 1_565 H27 H43 3.5003 no . 4_455 H28 C19 3.3160 no . 3_757 H28 C38 3.2522 no . 3_757 H28 C44 3.5295 no . 3_756 H28 C45 3.4960 no . 3_756 H28 H19 3.3887 no . 3_757 H28 H38 3.2696 no . 3_757 H28 H44 3.4536 no . 3_756 H28 H45 3.4059 no . 3_756 H30 C15 3.5917 no . 3_757 H30 C33 3.4948 no . 1_545 H30 C36 2.9250 no . 4_544 H30 C38 3.3990 no . 4_544 H30 C40 3.4826 no . 4_544 H30 H17 2.7919 no . 3_757 H30 H33 2.7790 no . 1_545 H30 H36 2.7580 no . 4_544 H30 H38 3.5547 no . 4_544 H30 H39 3.5493 no . 1_545 H31 C38 3.1998 no . 3_757 H31 C42 3.4470 no . 3_756 H31 C44 3.4825 no . 3_756 H31 H38 2.6731 no . 3_757 H32 S2 3.3257 no . 2_656 H32 C1 2.8224 no . 2_656 H32 C2 3.4559 no . 2_656 H32 C3 2.7256 no . 2_656 H32 C6 2.8659 no . 2_656 H32 C8 3.5695 no . 2_656 H32 H1 2.9339 no . 2_656 H33 C4 3.3065 no . 1_565 H33 C9 3.4042 no . 1_565 H33 C30 3.1974 no . 1_565 H33 C35 2.9807 no . 1_565 H33 C40 3.5999 no . 4_554 H33 H17 3.3013 no . 3_767 H33 H30 2.7790 no . 1_565 H33 H33 3.5517 no . 3_767 H33 H35 2.5720 no . 1_565 H33 H36 2.7989 no . 2_657 H33 H36 3.4451 no . 4_554 H33 H40 3.0450 no . 4_554 H34 S2 3.3782 no . 4_455 H34 C37 3.3854 no . 3_657 H34 C41 3.4130 no . 3_657 H34 H1 3.4619 no . 4_455 H34 H15 3.5022 no . 2_657 H34 H37 2.7509 no . 3_657 H34 H41 2.8109 no . 3_657 H35 C9 3.4084 no . 3_757 H35 C17 3.1059 no . 3_757 H35 C33 3.4360 no . 1_545 H35 C40 3.4201 no . 2_647 H35 H17 2.2760 no . 3_757 H35 H33 2.5720 no . 1_545 H35 H36 3.3515 no . 2_647 H35 H40 2.7694 no . 2_647 H36 C17 2.9982 no . 2_647 H36 C30 3.5905 no . 4_445 H36 C33 3.0289 no . 2_647 H36 H15 3.3752 no . 2_657 H36 H17 2.7487 no . 2_647 H36 H30 2.7580 no . 4_445 H36 H33 2.7989 no . 2_647 H36 H33 3.4451 no . 4_455 H36 H35 3.3515 no . 2_657 H37 S2 2.9688 no . 2_646 H37 C34 3.5343 no . 3_657 H37 H1 2.7474 no . 2_646 H37 H14 2.9141 no . 3_657 H37 H34 2.7509 no . 3_657 H37 H42 3.4714 no . 2_646 H38 C5 3.1042 no . 2_647 H38 C10 3.4119 no . 2_647 H38 C11 3.0942 no . 2_647 H38 C12 3.3740 no . 2_647 H38 C25 3.5857 no . 3_757 H38 C28 3.5655 no . 3_757 H38 C31 3.0690 no . 3_757 H38 H2 3.1853 no . 4_445 H38 H11 3.1947 no . 2_647 H38 H12 3.0803 no . 2_647 H38 H28 3.2696 no . 3_757 H38 H30 3.5547 no . 4_445 H38 H31 2.6731 no . 3_757 H39 C4 3.0672 no . 1_565 H39 C8 3.3750 no . 1_565 H39 C9 2.9256 no . 1_565 H39 C23 3.5561 no . 1_565 H39 C24 3.3084 no . 1_565 H39 C30 3.2896 no . 1_565 H39 C35 3.5926 no . 1_565 H39 H24 2.4408 no . 1_565 H39 H30 3.5493 no . 1_565 H39 H41 3.4385 no . 2_656 H40 C15 3.2628 no . 2_657 H40 C17 2.8932 no . 4_455 H40 C33 3.0132 no . 4_455 H40 C35 3.3407 no . 2_657 H40 H15 2.5910 no . 2_657 H40 H17 2.8475 no . 4_455 H40 H33 3.0450 no . 4_455 H40 H35 2.7694 no . 2_657 H40 H41 3.5209 no . 3_657 H41 C2 3.2308 no . 2_656 H41 C3 3.4403 no . 2_656 H41 C13 3.5862 no . 3_657 H41 C34 2.9847 no . 3_657 H41 C39 3.4748 no . 2_646 H41 C40 3.4128 no . 3_657 H41 H2 3.2089 no . 2_656 H41 H7 3.5140 no . 2_656 H41 H14 3.3905 no . 3_657 H41 H34 2.8109 no . 3_657 H41 H39 3.4385 no . 2_646 H41 H40 3.5209 no . 3_657 H42 H11 3.2930 no . 4_554 H42 H14 3.1506 no . 4_554 H42 H24 3.2432 no . 2_656 H42 H37 3.4714 no . 2_656 H43 C18 2.9171 no . 4_554 H43 C26 3.1229 no . 4_554 H43 C27 3.2274 no . 4_554 H43 C29 3.3491 no . 4_554 H43 H12 2.8160 no . 4_554 H43 H27 3.5003 no . 4_554 H44 C5 3.3649 no . 2_656 H44 C11 2.8735 no . 2_656 H44 C44 3.4436 no . 3_766 H44 H11 2.4888 no . 2_656 H44 H11 3.4720 no . 4_554 H44 H12 3.4397 no . 2_656 H44 H28 3.4536 no . 3_756 H44 H44 3.3158 no . 3_766 H45 C28 3.3550 no . 3_756 H45 C32 3.4995 no . 4_554 H45 C41 3.5737 no . 4_554 H45 H11 3.5688 no . 2_656 H45 H12 3.4399 no . 4_554 H45 H14 3.4929 no . 2_656 H45 H28 3.4059 no . 3_756 #============================================================================== #============================================================================== # 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 968947'