# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 1350 loop_ _publ_author_name 'Akutsu, Hiroki' 'Kawamura, Atsushi' 'Yamada, Junichi' 'Nakatsuji, Shinichi' 'Turner, Scott' _publ_contact_author_name 'Akutsu, Hiroki' _publ_contact_author_email akutsu@sci.u-hyogo.ac.jp _publ_section_title ; Anion polarity-induced dual oxidation states in a dual-layered purely-organic paramagnetic charge-transfer salt, (TTF)3(PO-CON(CH3)C2H4SO3)2, where PO = 2,2,5,5-tetramethyl-3-pyrrolin-1-oxyl Free Radical ; data_2 _database_code_depnum_ccdc_archive 'CCDC 826317' #TrackingRef '- Compound2&3.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H42 N2 O6 P S' _chemical_formula_moiety 'C24 H20 P, C12 H20 N2 O5 S, H2 O' _chemical_formula_weight 661.77 _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 11.3326(14) _cell_length_b 12.7665(12) _cell_length_c 13.3078(12) _cell_angle_alpha 93.603(6) _cell_angle_beta 113.6220(10) _cell_angle_gamma 91.911(2) _cell_volume 1756.9(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 295 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.880 _exptl_crystal_size_mid 0.840 _exptl_crystal_size_min 0.460 _exptl_crystal_density_diffrn 1.251 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 702.00 _exptl_absorpt_coefficient_mu 0.184 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; HIGASHI, T. (1995). Abscor - Empirical Absorption Correction, Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.4976 _exptl_absorpt_correction_T_max 1.0569 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Quantum CCD1 on Rigaku AFC-7R' _diffrn_measurement_method PHIOMEGA _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 15512 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.913 _diffrn_measured_fraction_theta_full 0.913 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F > 2.5 sigma(F). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F > 2.5 sigma(F) is used only for calculating R-factor (gt). ; _reflns_number_total 7381 _reflns_number_gt 4871 _reflns_threshold_expression F>2.5\s(F) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0684 _refine_ls_wR_factor_ref 0.0693 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4871 _refine_ls_number_parameters 458 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 8.5000\s(Fo^2^)]' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.322 _refine_diff_density_min -0.301 _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_extinction_coef 809(58) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; 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) ; C C 0.0033 0.0016 ; 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 S(2) S 0.59588(9) 0.07678(8) 0.88077(8) 0.0564(3) Uani 1.0 2 d . . . P(1) P 0.13092(8) 0.59528(6) 0.23099(6) 0.0392(3) Uani 1.0 2 d . . . O(1) O 0.6289(3) -0.0302(3) 0.9002(3) 0.0831(10) Uani 1.0 2 d . . . O(2) O 0.6215(3) 0.1139(3) 0.7908(3) 0.0789(10) Uani 1.0 2 d . . . O(3) O 0.6518(3) 0.1477(3) 0.9804(3) 0.0880(11) Uani 1.0 2 d . . . O(4) O 0.0394(3) 0.1120(3) 0.5873(3) 0.0729(10) Uani 1.0 2 d . . . O(5) O 0.3279(3) 0.3280(2) 0.4172(3) 0.0819(11) Uani 1.0 2 d . . . O(6) O 0.5244(3) 0.2120(2) 1.1146(3) 0.0813(10) Uani 1.0 2 d . . . N(1) N 0.2146(3) 0.0266(2) 0.6841(2) 0.0470(8) Uani 1.0 2 d . . . N(2) N 0.2933(3) 0.2450(3) 0.4486(3) 0.0573(10) Uani 1.0 2 d . . . C(1) C 0.2110(3) 0.6466(3) 0.3714(3) 0.0408(9) Uani 1.0 2 d . . . C(2) C 0.3136(4) 0.5942(3) 0.4431(3) 0.0509(10) Uani 1.0 2 d . . . C(3) C 0.3686(4) 0.6273(3) 0.5535(3) 0.0560(11) Uani 1.0 2 d . . . C(4) C 0.3239(4) 0.7116(3) 0.5940(3) 0.0512(10) Uani 1.0 2 d . . . C(5) C 0.2233(4) 0.7641(3) 0.5241(3) 0.0526(11) Uani 1.0 2 d . . . C(6) C 0.1662(4) 0.7318(3) 0.4125(3) 0.0460(10) Uani 1.0 2 d . . . C(7) C 0.2482(3) 0.5515(3) 0.1814(3) 0.0417(9) Uani 1.0 2 d . . . C(8) C 0.2965(4) 0.4511(3) 0.2065(3) 0.0510(10) Uani 1.0 2 d . . . C(9) C 0.3925(4) 0.4199(4) 0.1746(3) 0.0635(13) Uani 1.0 2 d . . . C(10) C 0.4400(4) 0.4842(4) 0.1186(4) 0.0732(15) Uani 1.0 2 d . . . C(11) C 0.3931(4) 0.5821(4) 0.0941(4) 0.0705(14) Uani 1.0 2 d . . . C(12) C 0.2966(4) 0.6149(3) 0.1251(3) 0.0559(12) Uani 1.0 2 d . . . C(13) C 0.0227(4) 0.4886(3) 0.2246(3) 0.0434(10) Uani 1.0 2 d . . . C(14) C -0.0423(4) 0.4955(3) 0.2936(4) 0.0632(13) Uani 1.0 2 d . . . C(15) C -0.1380(5) 0.4211(4) 0.2843(4) 0.0779(16) Uani 1.0 2 d . . . C(16) C -0.1684(5) 0.3361(4) 0.2070(4) 0.0774(15) Uani 1.0 2 d . . . C(17) C -0.1037(5) 0.3269(4) 0.1396(4) 0.0713(14) Uani 1.0 2 d . . . C(18) C -0.0105(4) 0.4027(3) 0.1467(3) 0.0584(12) Uani 1.0 2 d . . . C(19) C 0.0372(3) 0.6953(3) 0.1525(3) 0.0409(9) Uani 1.0 2 d . . . C(20) C 0.0989(4) 0.7924(3) 0.1524(3) 0.0511(11) Uani 1.0 2 d . . . C(21) C 0.0255(5) 0.8685(3) 0.0908(3) 0.0649(13) Uani 1.0 2 d . . . C(22) C -0.1050(5) 0.8516(4) 0.0341(3) 0.0680(14) Uani 1.0 2 d . . . C(23) C -0.1659(4) 0.7575(4) 0.0355(3) 0.0683(13) Uani 1.0 2 d . . . C(24) C -0.0950(4) 0.6778(3) 0.0928(3) 0.0552(11) Uani 1.0 2 d . . . C(25) C 0.4254(4) 0.0752(3) 0.8376(3) 0.0500(10) Uani 1.0 2 d . . . C(26) C 0.3547(3) 0.0163(3) 0.7271(3) 0.0450(10) Uani 1.0 2 d . . . C(27) C 0.1458(4) -0.0229(4) 0.7421(4) 0.0679(14) Uani 1.0 2 d . . . C(28) C 0.1507(4) 0.0902(3) 0.6057(3) 0.0466(10) Uani 1.0 2 d . . . C(29) C 0.2152(3) 0.1321(3) 0.5366(3) 0.0440(10) Uani 1.0 2 d . . . C(30) C 0.2367(4) 0.0761(3) 0.4594(3) 0.0525(11) Uani 1.0 2 d . . . C(31) C 0.2464(4) 0.2482(3) 0.5371(3) 0.0528(11) Uani 1.0 2 d . . . C(32) C 0.2894(4) 0.1399(3) 0.3947(3) 0.0565(12) Uani 1.0 2 d . . . C(33) C 0.3513(6) 0.2952(4) 0.6423(4) 0.0990(18) Uani 1.0 2 d . . . C(34) C 0.1281(5) 0.3122(4) 0.5043(5) 0.0971(19) Uani 1.0 2 d . . . C(35) C 0.4252(5) 0.1134(4) 0.4094(5) 0.0916(19) Uani 1.0 2 d . . . C(36) C 0.1992(5) 0.1356(4) 0.2731(4) 0.0953(18) Uani 1.0 2 d . . . H(1) H 0.3455 0.5330 0.4169 0.0582 Uiso 1.0 2 calc R . . H(2) H 0.4382 0.5887 0.6028 0.0630 Uiso 1.0 2 calc R . . H(3) H 0.3571 0.7280 0.6801 0.0600 Uiso 1.0 2 calc R . . H(4) H 0.1783 0.8214 0.5481 0.0632 Uiso 1.0 2 calc R . . H(5) H 0.0971 0.7712 0.3602 0.0550 Uiso 1.0 2 calc R . . H(6) H 0.2689 0.4074 0.2546 0.0592 Uiso 1.0 2 calc R . . H(7) H 0.4201 0.3532 0.1911 0.0725 Uiso 1.0 2 calc R . . H(8) H 0.5169 0.4633 0.0968 0.0887 Uiso 1.0 2 calc R . . H(9) H 0.4179 0.6329 0.0535 0.0901 Uiso 1.0 2 calc R . . H(10) H 0.2681 0.6878 0.1044 0.0701 Uiso 1.0 2 calc R . . H(11) H -0.0276 0.5533 0.3379 0.0790 Uiso 1.0 2 calc R . . H(12) H -0.1875 0.4343 0.3364 0.0979 Uiso 1.0 2 calc R . . H(13) H -0.2441 0.2816 0.1990 0.0878 Uiso 1.0 2 calc R . . H(14) H -0.1284 0.2651 0.0839 0.0791 Uiso 1.0 2 calc R . . H(15) H 0.0361 0.3966 0.0989 0.0681 Uiso 1.0 2 calc R . . H(16) H 0.1896 0.8037 0.1893 0.0597 Uiso 1.0 2 calc R . . H(17) H 0.0682 0.9319 0.0873 0.0764 Uiso 1.0 2 calc R . . H(18) H -0.1584 0.9061 -0.0062 0.0765 Uiso 1.0 2 calc R . . H(19) H -0.2530 0.7511 0.0032 0.0743 Uiso 1.0 2 calc R . . H(20) H -0.1366 0.6146 0.0967 0.0616 Uiso 1.0 2 calc R . . H(21) H 0.4070 0.0473 0.8954 0.0588 Uiso 1.0 2 calc R . . H(22) H 0.4038 0.1414 0.8331 0.0591 Uiso 1.0 2 calc R . . H(23) H 0.3737 -0.0564 0.7349 0.0542 Uiso 1.0 2 calc R . . H(24) H 0.3893 0.0427 0.6682 0.0540 Uiso 1.0 2 calc R . . H(25) H 0.0734 -0.0662 0.6903 0.0856 Uiso 1.0 2 calc R . . H(26) H 0.2027 -0.0658 0.7953 0.0853 Uiso 1.0 2 calc R . . H(27) H 0.1158 0.0301 0.7789 0.0856 Uiso 1.0 2 calc R . . H(28) H 0.2219 0.0013 0.4473 0.0645 Uiso 1.0 2 calc R . . H(29) H 0.3756 0.3654 0.6328 0.1092 Uiso 1.0 2 calc R . . H(30) H 0.3202 0.2971 0.6997 0.1093 Uiso 1.0 2 calc R . . H(31) H 0.4251 0.2535 0.6622 0.1092 Uiso 1.0 2 calc R . . H(32) H 0.0617 0.2803 0.4375 0.1254 Uiso 1.0 2 calc R . . H(33) H 0.0973 0.3145 0.5619 0.1253 Uiso 1.0 2 calc R . . H(34) H 0.1506 0.3824 0.4932 0.1253 Uiso 1.0 2 calc R . . H(35) H 0.4795 0.1139 0.4864 0.1225 Uiso 1.0 2 calc R . . H(36) H 0.4217 0.0448 0.3739 0.1225 Uiso 1.0 2 calc R . . H(37) H 0.4599 0.1644 0.3769 0.1225 Uiso 1.0 2 calc R . . H(38) H 0.2292 0.1872 0.2378 0.1127 Uiso 1.0 2 calc R . . H(39) H 0.1971 0.0669 0.2383 0.1128 Uiso 1.0 2 calc R . . H(40) H 0.1139 0.1501 0.2665 0.1127 Uiso 1.0 2 calc R . . H(41) H 0.5579 0.1859 1.0653 0.0939 Uiso 1.0 2 calc R . . H(42) H 0.4764 0.1630 1.1153 0.0937 Uiso 1.0 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 S(2) 0.0444(6) 0.0643(7) 0.0576(6) -0.0037(5) 0.0181(5) 0.0043(5) P(1) 0.0379(5) 0.0400(5) 0.0370(5) 0.0042(4) 0.0123(4) 0.0027(4) O(1) 0.0512(17) 0.0719(19) 0.115(3) 0.0143(15) 0.0187(16) 0.0279(17) O(2) 0.070(2) 0.099(3) 0.0726(18) -0.0225(16) 0.0360(16) 0.0100(16) O(3) 0.0637(19) 0.116(3) 0.0674(18) -0.0297(17) 0.0173(15) -0.0327(17) O(4) 0.0504(17) 0.089(2) 0.091(2) 0.0276(16) 0.0357(15) 0.0276(17) O(5) 0.111(3) 0.0528(17) 0.093(3) -0.0001(17) 0.0506(19) 0.0252(16) O(6) 0.083(2) 0.0622(18) 0.089(2) 0.0025(16) 0.0288(16) -0.0188(15) N(1) 0.0402(16) 0.0533(17) 0.0481(16) 0.0061(14) 0.0170(13) 0.0131(14) N(2) 0.073(3) 0.0390(17) 0.0619(19) -0.0003(15) 0.0283(17) 0.0139(15) C(1) 0.0374(18) 0.0459(18) 0.0383(17) 0.0046(15) 0.0145(14) 0.0022(14) C(2) 0.046(2) 0.057(3) 0.0415(18) 0.0148(18) 0.0091(16) 0.0019(16) C(3) 0.051(3) 0.065(3) 0.0412(19) 0.0118(19) 0.0070(16) 0.0041(17) C(4) 0.050(2) 0.059(3) 0.0403(18) -0.0045(17) 0.0162(16) -0.0031(16) C(5) 0.054(3) 0.056(3) 0.049(2) 0.0053(18) 0.0219(17) -0.0033(17) C(6) 0.0440(19) 0.0445(19) 0.0483(19) 0.0100(16) 0.0169(16) 0.0033(15) C(7) 0.0408(18) 0.0477(19) 0.0328(16) 0.0061(15) 0.0107(14) 0.0040(14) C(8) 0.059(3) 0.049(2) 0.0401(18) 0.0164(18) 0.0138(16) 0.0055(16) C(9) 0.066(3) 0.068(3) 0.048(2) 0.030(3) 0.0125(19) -0.0051(19) C(10) 0.056(3) 0.106(4) 0.060(3) 0.019(3) 0.027(2) -0.010(3) C(11) 0.071(3) 0.085(3) 0.068(3) 0.008(3) 0.042(3) 0.005(3) C(12) 0.060(3) 0.061(3) 0.054(2) 0.0133(19) 0.0292(19) 0.0078(18) C(13) 0.0451(19) 0.0413(19) 0.0420(18) 0.0020(15) 0.0157(15) 0.0039(15) C(14) 0.071(3) 0.052(3) 0.075(3) -0.003(2) 0.039(3) -0.001(2) C(15) 0.078(4) 0.071(3) 0.096(4) -0.020(3) 0.049(3) 0.001(3) C(16) 0.069(3) 0.069(3) 0.081(3) -0.019(3) 0.017(3) 0.014(3) C(17) 0.075(3) 0.061(3) 0.062(3) -0.018(3) 0.014(3) -0.006(2) C(18) 0.063(3) 0.059(3) 0.049(2) -0.009(2) 0.0195(18) -0.0046(18) C(19) 0.0389(19) 0.0439(19) 0.0370(17) 0.0084(15) 0.0123(14) 0.0007(14) C(20) 0.044(2) 0.048(2) 0.058(3) 0.0053(17) 0.0161(17) 0.0081(17) C(21) 0.081(3) 0.051(3) 0.059(3) 0.014(3) 0.023(2) 0.0137(19) C(22) 0.075(3) 0.064(3) 0.052(3) 0.026(3) 0.010(2) 0.011(2) C(23) 0.049(3) 0.076(3) 0.060(3) 0.016(3) 0.0016(18) 0.000(2) C(24) 0.046(2) 0.057(3) 0.051(2) 0.0055(18) 0.0076(16) 0.0030(17) C(25) 0.050(2) 0.052(2) 0.0460(19) 0.0074(17) 0.0162(16) 0.0053(16) C(26) 0.0430(19) 0.046(2) 0.0465(19) 0.0059(16) 0.0179(15) 0.0029(15) C(27) 0.061(3) 0.081(3) 0.072(3) -0.001(3) 0.035(3) 0.021(3) C(28) 0.045(2) 0.046(2) 0.051(2) 0.0101(16) 0.0203(16) 0.0037(16) C(29) 0.0386(18) 0.048(2) 0.0454(19) 0.0109(16) 0.0150(15) 0.0099(15) C(30) 0.065(3) 0.0381(19) 0.058(3) 0.0065(18) 0.0278(18) 0.0078(16) C(31) 0.072(3) 0.0379(19) 0.048(2) 0.0088(18) 0.0223(19) 0.0058(16) C(32) 0.070(3) 0.047(2) 0.059(3) 0.0025(19) 0.033(2) 0.0027(18) C(33) 0.144(5) 0.061(3) 0.068(3) -0.023(3) 0.021(3) 0.001(3) C(34) 0.109(4) 0.065(3) 0.140(5) 0.044(3) 0.066(4) 0.037(3) C(35) 0.096(4) 0.074(4) 0.136(5) 0.010(3) 0.078(4) 0.015(3) C(36) 0.125(5) 0.096(4) 0.062(3) -0.020(4) 0.037(3) -0.003(3) #============================================================================== _computing_data_collection 'Rigaku Diffractometer Controller' _computing_cell_refinement 'Rigaku Diffractometer Controller' _computing_data_reduction CrystalStructure _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _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 S(2) O(1) 1.440(3) yes . . S(2) O(2) 1.443(4) yes . . S(2) O(3) 1.454(3) yes . . S(2) C(25) 1.780(4) yes . . P(1) C(1) 1.787(3) yes . . P(1) C(7) 1.794(4) yes . . P(1) C(13) 1.777(4) yes . . P(1) C(19) 1.794(4) yes . . O(4) C(28) 1.230(5) yes . . O(5) N(2) 1.269(5) yes . . N(1) C(26) 1.469(5) yes . . N(1) C(27) 1.454(6) yes . . N(1) C(28) 1.347(4) yes . . N(2) C(31) 1.472(6) yes . . N(2) C(32) 1.473(5) yes . . C(1) C(2) 1.398(5) yes . . C(1) C(6) 1.388(5) yes . . C(2) C(3) 1.377(5) yes . . C(3) C(4) 1.375(6) yes . . C(4) C(5) 1.376(5) yes . . C(5) C(6) 1.389(5) yes . . C(7) C(8) 1.417(5) yes . . C(7) C(12) 1.376(6) yes . . C(8) C(9) 1.378(7) yes . . C(9) C(10) 1.373(7) yes . . C(10) C(11) 1.381(7) yes . . C(11) C(12) 1.383(7) yes . . C(13) C(14) 1.389(7) yes . . C(13) C(18) 1.392(5) yes . . C(14) C(15) 1.380(7) yes . . C(15) C(16) 1.380(7) yes . . C(16) C(17) 1.370(8) yes . . C(17) C(18) 1.379(7) yes . . C(19) C(20) 1.403(5) yes . . C(19) C(24) 1.388(5) yes . . C(20) C(21) 1.384(5) yes . . C(21) C(22) 1.366(6) yes . . C(22) C(23) 1.371(7) yes . . C(23) C(24) 1.387(6) yes . . C(25) C(26) 1.498(4) yes . . C(28) C(29) 1.496(6) yes . . C(29) C(30) 1.321(6) yes . . C(29) C(31) 1.511(5) yes . . C(30) C(32) 1.493(7) yes . . C(31) C(33) 1.500(5) yes . . C(31) C(34) 1.518(7) yes . . C(32) C(35) 1.525(7) yes . . C(32) C(36) 1.525(5) yes . . O(6) H(41) 0.931 no . . O(6) H(42) 0.818 no . . C(2) H(1) 0.974 no . . C(3) H(2) 0.973 no . . C(4) H(3) 1.057 no . . C(5) H(4) 1.011 no . . C(6) H(5) 0.992 no . . C(8) H(6) 1.006 no . . C(9) H(7) 0.926 no . . C(10) H(8) 1.060 no . . C(11) H(9) 0.972 no . . C(12) H(10) 1.013 no . . C(14) H(11) 0.882 no . . C(15) H(12) 1.061 no . . C(16) H(13) 1.053 no . . C(17) H(14) 0.998 no . . C(18) H(15) 0.977 no . . C(20) H(16) 0.946 no . . C(21) H(17) 0.943 no . . C(22) H(18) 0.976 no . . C(23) H(19) 0.904 no . . C(24) H(20) 0.936 no . . C(25) H(21) 0.959 no . . C(25) H(22) 0.887 no . . C(26) H(23) 0.963 no . . C(26) H(24) 1.074 no . . C(27) H(25) 0.960 no . . C(27) H(26) 0.960 no . . C(27) H(27) 0.960 no . . C(30) H(28) 0.956 no . . C(33) H(29) 0.960 no . . C(33) H(30) 0.960 no . . C(33) H(31) 0.960 no . . C(34) H(32) 0.960 no . . C(34) H(33) 0.960 no . . C(34) H(34) 0.960 no . . C(35) H(35) 0.960 no . . C(35) H(36) 0.960 no . . C(35) H(37) 0.960 no . . C(36) H(38) 0.960 no . . C(36) H(39) 0.960 no . . C(36) H(40) 0.960 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 O(1) S(2) O(2) 112.7(2) yes . . . O(1) S(2) O(3) 112.59(18) yes . . . O(1) S(2) C(25) 105.70(17) yes . . . O(2) S(2) O(3) 112.80(19) yes . . . O(2) S(2) C(25) 105.72(17) yes . . . O(3) S(2) C(25) 106.60(19) yes . . . C(1) P(1) C(7) 109.45(15) yes . . . C(1) P(1) C(13) 108.07(17) yes . . . C(1) P(1) C(19) 108.65(15) yes . . . C(7) P(1) C(13) 110.46(17) yes . . . C(7) P(1) C(19) 112.28(17) yes . . . C(13) P(1) C(19) 107.82(15) yes . . . C(26) N(1) C(27) 116.9(3) yes . . . C(26) N(1) C(28) 124.0(4) yes . . . C(27) N(1) C(28) 118.4(3) yes . . . O(5) N(2) C(31) 122.0(3) yes . . . O(5) N(2) C(32) 122.4(4) yes . . . C(31) N(2) C(32) 115.4(3) yes . . . P(1) C(1) C(2) 119.1(3) yes . . . P(1) C(1) C(6) 121.2(3) yes . . . C(2) C(1) C(6) 119.4(3) yes . . . C(1) C(2) C(3) 119.8(4) yes . . . C(2) C(3) C(4) 120.7(3) yes . . . C(3) C(4) C(5) 120.1(3) yes . . . C(4) C(5) C(6) 120.2(4) yes . . . C(1) C(6) C(5) 119.9(3) yes . . . P(1) C(7) C(8) 118.6(3) yes . . . P(1) C(7) C(12) 121.7(3) yes . . . C(8) C(7) C(12) 119.7(4) yes . . . C(7) C(8) C(9) 118.8(4) yes . . . C(8) C(9) C(10) 120.9(4) yes . . . C(9) C(10) C(11) 120.5(5) yes . . . C(10) C(11) C(12) 119.6(5) yes . . . C(7) C(12) C(11) 120.6(4) yes . . . P(1) C(13) C(14) 118.6(3) yes . . . P(1) C(13) C(18) 123.5(4) yes . . . C(14) C(13) C(18) 117.7(4) yes . . . C(13) C(14) C(15) 121.4(4) yes . . . C(14) C(15) C(16) 119.8(6) yes . . . C(15) C(16) C(17) 119.6(5) yes . . . C(16) C(17) C(18) 120.7(4) yes . . . C(13) C(18) C(17) 120.8(5) yes . . . P(1) C(19) C(20) 119.2(3) yes . . . P(1) C(19) C(24) 120.8(3) yes . . . C(20) C(19) C(24) 120.0(3) yes . . . C(19) C(20) C(21) 118.5(4) yes . . . C(20) C(21) C(22) 121.2(4) yes . . . C(21) C(22) C(23) 120.4(4) yes . . . C(22) C(23) C(24) 120.1(4) yes . . . C(19) C(24) C(23) 119.7(4) yes . . . S(2) C(25) C(26) 112.2(3) yes . . . N(1) C(26) C(25) 112.6(3) yes . . . O(4) C(28) N(1) 121.6(4) yes . . . O(4) C(28) C(29) 119.4(3) yes . . . N(1) C(28) C(29) 119.0(4) yes . . . C(28) C(29) C(30) 125.1(3) yes . . . C(28) C(29) C(31) 122.5(4) yes . . . C(30) C(29) C(31) 111.9(4) yes . . . C(29) C(30) C(32) 113.9(4) yes . . . N(2) C(31) C(29) 99.5(3) yes . . . N(2) C(31) C(33) 109.6(4) yes . . . N(2) C(31) C(34) 109.0(4) yes . . . C(29) C(31) C(33) 114.0(3) yes . . . C(29) C(31) C(34) 113.1(4) yes . . . C(33) C(31) C(34) 111.0(4) yes . . . N(2) C(32) C(30) 99.2(4) yes . . . N(2) C(32) C(35) 109.8(3) yes . . . N(2) C(32) C(36) 110.1(3) yes . . . C(30) C(32) C(35) 113.2(4) yes . . . C(30) C(32) C(36) 112.8(4) yes . . . C(35) C(32) C(36) 111.1(5) yes . . . H(41) O(6) H(42) 103.015 no . . . C(1) C(2) H(1) 121.229 no . . . C(3) C(2) H(1) 118.982 no . . . C(2) C(3) H(2) 118.875 no . . . C(4) C(3) H(2) 120.434 no . . . C(3) C(4) H(3) 119.241 no . . . C(5) C(4) H(3) 119.987 no . . . C(4) C(5) H(4) 125.016 no . . . C(6) C(5) H(4) 114.413 no . . . C(1) C(6) H(5) 118.625 no . . . C(5) C(6) H(5) 121.386 no . . . C(7) C(8) H(6) 120.217 no . . . C(9) C(8) H(6) 120.585 no . . . C(8) C(9) H(7) 116.031 no . . . C(10) C(9) H(7) 123.069 no . . . C(9) C(10) H(8) 122.074 no . . . C(11) C(10) H(8) 117.347 no . . . C(10) C(11) H(9) 127.306 no . . . C(12) C(11) H(9) 113.042 no . . . C(7) C(12) H(10) 124.835 no . . . C(11) C(12) H(10) 114.568 no . . . C(13) C(14) H(11) 117.644 no . . . C(15) C(14) H(11) 120.455 no . . . C(14) C(15) H(12) 117.133 no . . . C(16) C(15) H(12) 123.006 no . . . C(15) C(16) H(13) 118.844 no . . . C(17) C(16) H(13) 121.518 no . . . C(16) C(17) H(14) 117.810 no . . . C(18) C(17) H(14) 121.455 no . . . C(13) C(18) H(15) 118.042 no . . . C(17) C(18) H(15) 121.165 no . . . C(19) C(20) H(16) 120.620 no . . . C(21) C(20) H(16) 120.683 no . . . C(20) C(21) H(17) 118.210 no . . . C(22) C(21) H(17) 120.554 no . . . C(21) C(22) H(18) 121.928 no . . . C(23) C(22) H(18) 117.655 no . . . C(22) C(23) H(19) 118.261 no . . . C(24) C(23) H(19) 121.411 no . . . C(19) C(24) H(20) 119.724 no . . . C(23) C(24) H(20) 120.370 no . . . S(2) C(25) H(21) 106.378 no . . . S(2) C(25) H(22) 107.397 no . . . C(26) C(25) H(21) 113.922 no . . . C(26) C(25) H(22) 108.557 no . . . H(21) C(25) H(22) 108.108 no . . . N(1) C(26) H(23) 110.393 no . . . N(1) C(26) H(24) 108.639 no . . . C(25) C(26) H(23) 107.413 no . . . C(25) C(26) H(24) 111.038 no . . . H(23) C(26) H(24) 106.622 no . . . N(1) C(27) H(25) 109.397 no . . . N(1) C(27) H(26) 109.459 no . . . N(1) C(27) H(27) 109.643 no . . . H(25) C(27) H(26) 109.441 no . . . H(25) C(27) H(27) 109.445 no . . . H(26) C(27) H(27) 109.443 no . . . C(29) C(30) H(28) 123.016 no . . . C(32) C(30) H(28) 123.052 no . . . C(31) C(33) H(29) 109.390 no . . . C(31) C(33) H(30) 109.194 no . . . C(31) C(33) H(31) 109.913 no . . . H(29) C(33) H(30) 109.440 no . . . H(29) C(33) H(31) 109.443 no . . . H(30) C(33) H(31) 109.446 no . . . C(31) C(34) H(32) 109.722 no . . . C(31) C(34) H(33) 109.271 no . . . C(31) C(34) H(34) 109.505 no . . . H(32) C(34) H(33) 109.446 no . . . H(32) C(34) H(34) 109.442 no . . . H(33) C(34) H(34) 109.441 no . . . C(32) C(35) H(35) 109.723 no . . . C(32) C(35) H(36) 109.197 no . . . C(32) C(35) H(37) 109.573 no . . . H(35) C(35) H(36) 109.444 no . . . H(35) C(35) H(37) 109.442 no . . . H(36) C(35) H(37) 109.448 no . . . C(32) C(36) H(38) 109.657 no . . . C(32) C(36) H(39) 109.745 no . . . C(32) C(36) H(40) 109.096 no . . . H(38) C(36) H(39) 109.445 no . . . H(38) C(36) H(40) 109.441 no . . . H(39) C(36) H(40) 109.443 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 O(1) S(2) C(25) C(26) -67.7(3) no . . . . O(2) S(2) C(25) C(26) 52.0(3) no . . . . O(3) S(2) C(25) C(26) 172.3(3) no . . . . C(1) P(1) C(7) C(8) 81.3(2) no . . . . C(1) P(1) C(7) C(12) -95.3(2) no . . . . C(7) P(1) C(1) C(2) -41.3(3) no . . . . C(7) P(1) C(1) C(6) 144.4(3) no . . . . C(1) P(1) C(13) C(14) 36.9(3) no . . . . C(1) P(1) C(13) C(18) -149.6(3) no . . . . C(13) P(1) C(1) C(2) 79.0(3) no . . . . C(13) P(1) C(1) C(6) -95.2(3) no . . . . C(1) P(1) C(19) C(20) 57.4(3) no . . . . C(1) P(1) C(19) C(24) -122.2(3) no . . . . C(19) P(1) C(1) C(2) -164.2(3) no . . . . C(19) P(1) C(1) C(6) 21.5(4) no . . . . C(7) P(1) C(13) C(14) 156.63(19) no . . . . C(7) P(1) C(13) C(18) -29.9(3) no . . . . C(13) P(1) C(7) C(8) -37.5(2) no . . . . C(13) P(1) C(7) C(12) 145.88(18) no . . . . C(7) P(1) C(19) C(20) -63.8(3) no . . . . C(7) P(1) C(19) C(24) 116.6(3) no . . . . C(19) P(1) C(7) C(8) -157.91(16) no . . . . C(19) P(1) C(7) C(12) 25.5(3) no . . . . C(13) P(1) C(19) C(20) 174.3(3) no . . . . C(13) P(1) C(19) C(24) -5.3(3) no . . . . C(19) P(1) C(13) C(14) -80.3(3) no . . . . C(19) P(1) C(13) C(18) 93.1(3) no . . . . C(27) N(1) C(26) C(25) -67.7(4) no . . . . C(26) N(1) C(28) O(4) -165.7(3) no . . . . C(26) N(1) C(28) C(29) 16.6(5) no . . . . C(28) N(1) C(26) C(25) 102.7(4) no . . . . C(27) N(1) C(28) O(4) 4.6(5) no . . . . C(27) N(1) C(28) C(29) -173.1(3) no . . . . O(5) N(2) C(31) C(29) 177.9(3) no . . . . O(5) N(2) C(31) C(33) -62.3(4) no . . . . O(5) N(2) C(31) C(34) 59.4(4) no . . . . O(5) N(2) C(32) C(30) -177.0(3) no . . . . O(5) N(2) C(32) C(35) 64.1(4) no . . . . O(5) N(2) C(32) C(36) -58.5(5) no . . . . C(31) N(2) C(32) C(30) -0.8(4) no . . . . C(31) N(2) C(32) C(35) -119.6(3) no . . . . C(31) N(2) C(32) C(36) 117.7(3) no . . . . C(32) N(2) C(31) C(29) 1.6(4) no . . . . C(32) N(2) C(31) C(33) 121.4(3) no . . . . C(32) N(2) C(31) C(34) -116.9(3) no . . . . P(1) C(1) C(2) C(3) -174.2(3) no . . . . P(1) C(1) C(6) C(5) 174.3(3) no . . . . C(2) C(1) C(6) C(5) 0.0(6) no . . . . C(6) C(1) C(2) C(3) 0.2(6) no . . . . C(1) C(2) C(3) C(4) -0.0(6) no . . . . C(2) C(3) C(4) C(5) -0.2(6) no . . . . C(3) C(4) C(5) C(6) 0.4(6) no . . . . C(4) C(5) C(6) C(1) -0.3(6) no . . . . P(1) C(7) C(8) C(9) -175.93(16) no . . . . P(1) C(7) C(12) C(11) 175.68(18) no . . . . C(8) C(7) C(12) C(11) -0.9(4) no . . . . C(12) C(7) C(8) C(9) 0.7(4) no . . . . C(7) C(8) C(9) C(10) -0.6(5) no . . . . C(8) C(9) C(10) C(11) 0.7(5) no . . . . C(9) C(10) C(11) C(12) -0.8(5) no . . . . C(10) C(11) C(12) C(7) 0.9(5) no . . . . P(1) C(13) C(14) C(15) 172.7(3) no . . . . P(1) C(13) C(18) C(17) -174.2(2) no . . . . C(14) C(13) C(18) C(17) -0.7(5) no . . . . C(18) C(13) C(14) C(15) -1.1(5) no . . . . C(13) C(14) C(15) C(16) 1.7(6) no . . . . C(14) C(15) C(16) C(17) -0.4(6) no . . . . C(15) C(16) C(17) C(18) -1.4(6) no . . . . C(16) C(17) C(18) C(13) 2.0(6) no . . . . P(1) C(19) C(20) C(21) 179.5(3) no . . . . P(1) C(19) C(24) C(23) 178.0(3) no . . . . C(20) C(19) C(24) C(23) -1.6(6) no . . . . C(24) C(19) C(20) C(21) -0.8(6) no . . . . C(19) C(20) C(21) C(22) 2.3(6) no . . . . C(20) C(21) C(22) C(23) -1.2(7) no . . . . C(21) C(22) C(23) C(24) -1.4(7) no . . . . C(22) C(23) C(24) C(19) 2.8(6) no . . . . S(2) C(25) C(26) N(1) -172.2(2) no . . . . O(4) C(28) C(29) C(30) -105.8(4) no . . . . O(4) C(28) C(29) C(31) 65.1(4) no . . . . N(1) C(28) C(29) C(30) 71.9(4) no . . . . N(1) C(28) C(29) C(31) -117.1(3) no . . . . C(28) C(29) C(30) C(32) 173.5(3) no . . . . C(28) C(29) C(31) N(2) -174.0(3) no . . . . C(28) C(29) C(31) C(33) 69.5(4) no . . . . C(28) C(29) C(31) C(34) -58.5(4) no . . . . C(30) C(29) C(31) N(2) -2.0(4) no . . . . C(30) C(29) C(31) C(33) -118.5(4) no . . . . C(30) C(29) C(31) C(34) 113.5(4) no . . . . C(31) C(29) C(30) C(32) 1.7(4) no . . . . C(29) C(30) C(32) N(2) -0.6(4) no . . . . C(29) C(30) C(32) C(35) 115.7(3) no . . . . C(29) C(30) C(32) C(36) -117.1(3) 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 O(1) C(26) 3.142(4) no . . O(2) C(26) 2.996(5) no . . O(4) C(27) 2.695(5) no . . O(4) C(30) 3.335(6) no . . O(4) C(31) 3.178(6) no . . O(4) C(34) 3.136(7) no . . O(5) C(29) 3.510(5) no . . O(5) C(30) 3.493(5) no . . O(5) C(33) 2.958(6) no . . O(5) C(34) 2.935(8) no . . O(5) C(35) 2.999(6) no . . O(5) C(36) 2.961(5) no . . N(1) C(30) 3.199(6) no . . C(1) C(4) 2.772(5) no . . C(1) C(14) 3.167(5) no . . C(1) C(20) 3.382(5) no . . C(2) C(5) 2.766(6) no . . C(2) C(7) 3.262(5) no . . C(2) C(8) 3.472(5) no . . C(2) C(13) 3.559(4) no . . C(3) C(6) 2.763(5) no . . C(6) C(19) 3.166(5) no . . C(6) C(20) 3.379(5) no . . C(7) C(10) 2.766(7) no . . C(7) C(18) 3.294(6) no . . C(7) C(20) 3.527(5) no . . C(8) C(11) 2.781(7) no . . C(8) C(13) 3.256(6) no . . C(8) C(18) 3.270(6) no . . C(9) C(12) 2.761(6) no . . C(12) C(19) 3.292(6) no . . C(12) C(20) 3.342(6) no . . C(13) C(16) 2.791(6) no . . C(13) C(24) 3.091(5) no . . C(14) C(17) 2.742(6) no . . C(14) C(19) 3.556(6) no . . C(14) C(24) 3.536(6) no . . C(15) C(18) 2.755(8) no . . C(19) C(22) 2.763(6) no . . C(20) C(23) 2.776(5) no . . C(21) C(24) 2.758(6) no . . C(25) C(27) 3.088(6) no . . C(25) C(28) 3.416(4) no . . C(26) C(29) 2.920(5) no . . C(26) C(30) 3.414(5) no . . C(28) C(33) 3.287(7) no . . C(28) C(34) 3.188(6) no . . C(29) C(35) 3.436(8) no . . C(29) C(36) 3.442(6) no . . C(30) C(33) 3.436(6) no . . C(30) C(34) 3.401(7) no . . C(31) C(35) 3.547(8) no . . C(31) C(36) 3.537(6) no . . C(32) C(33) 3.539(6) no . . C(32) C(34) 3.509(8) no . . O(1) O(6) 2.800(4) no . 2_657 O(1) C(22) 3.299(5) no . 1_646 O(1) C(23) 3.698(5) no . 1_646 O(2) C(12) 3.544(5) no . 2_666 O(2) C(20) 3.123(5) no . 2_666 O(2) C(21) 3.658(6) no . 2_666 O(2) C(35) 3.687(6) no . 2_656 O(3) O(6) 2.813(5) no . . O(3) C(11) 3.645(6) no . 2_666 O(3) C(12) 3.546(6) no . 2_666 O(3) C(16) 3.588(5) no . 1_656 O(3) C(17) 3.416(5) no . 1_656 O(4) O(4) 3.421(4) no . 2_556 O(4) C(5) 3.261(5) no . 2_566 O(4) C(6) 3.117(5) no . 2_566 O(4) C(28) 3.502(4) no . 2_556 O(5) C(2) 3.410(5) no . . O(5) C(3) 3.327(6) no . 2_666 O(5) C(8) 3.202(5) no . . O(6) O(1) 2.800(4) no . 2_657 O(6) O(3) 2.813(5) no . . O(6) C(4) 3.607(5) no . 2_667 O(6) C(9) 3.297(6) no . 1_556 O(6) C(10) 3.637(6) no . 1_556 O(6) C(16) 3.479(6) no . 1_656 O(6) C(25) 3.694(5) no . . O(6) C(26) 3.680(5) no . 2_657 C(2) O(5) 3.410(5) no . . C(3) O(5) 3.327(6) no . 2_666 C(3) C(9) 3.649(5) no . 2_666 C(4) O(6) 3.607(5) no . 2_667 C(4) C(15) 3.574(8) no . 2_566 C(4) C(35) 3.573(7) no . 2_666 C(5) O(4) 3.261(5) no . 2_566 C(6) O(4) 3.117(5) no . 2_566 C(8) O(5) 3.202(5) no . . C(9) O(6) 3.297(6) no . 1_554 C(9) C(3) 3.649(5) no . 2_666 C(9) C(23) 3.551(5) no . 2_565 C(10) O(6) 3.637(6) no . 1_554 C(11) O(3) 3.645(6) no . 2_666 C(12) O(2) 3.544(5) no . 2_666 C(12) O(3) 3.546(6) no . 2_666 C(12) C(17) 3.466(5) no . 2_565 C(15) C(4) 3.574(8) no . 2_566 C(15) C(34) 3.649(7) no . . C(16) O(3) 3.588(5) no . 1_454 C(16) O(6) 3.479(6) no . 1_454 C(17) O(3) 3.416(5) no . 1_454 C(17) C(12) 3.466(5) no . 2_565 C(20) O(2) 3.123(5) no . 2_666 C(21) O(2) 3.658(6) no . 2_666 C(22) O(1) 3.299(5) no . 1_464 C(23) O(1) 3.698(5) no . 1_464 C(23) C(9) 3.551(5) no . 2_565 C(25) O(6) 3.694(5) no . . C(26) O(6) 3.680(5) no . 2_657 C(28) O(4) 3.502(4) no . 2_556 C(34) C(15) 3.649(7) no . . C(35) O(2) 3.687(6) no . 2_656 C(35) C(4) 3.573(7) no . 2_666 S(2) H(23) 2.8949 no . . S(2) H(24) 2.8536 no . . P(1) H(1) 2.8677 no . . P(1) H(5) 2.8712 no . . P(1) H(6) 2.8715 no . . P(1) H(10) 2.9789 no . . P(1) H(11) 2.7602 no . . P(1) H(15) 2.9018 no . . P(1) H(16) 2.8622 no . . P(1) H(20) 2.8653 no . . O(1) H(21) 2.7117 no . . O(1) H(22) 3.3011 no . . O(1) H(23) 2.8386 no . . O(1) H(24) 3.4032 no . . O(2) H(21) 3.3605 no . . O(2) H(22) 2.7696 no . . O(2) H(23) 3.2988 no . . O(2) H(24) 2.5742 no . . O(2) H(31) 2.9417 no . . O(3) H(21) 2.7726 no . . O(3) H(22) 2.7012 no . . O(4) H(25) 2.6886 no . . O(4) H(27) 2.6404 no . . O(4) H(28) 3.5630 no . . O(4) H(32) 3.0925 no . . O(4) H(33) 2.7214 no . . O(5) H(29) 2.7052 no . . O(5) H(31) 3.2134 no . . O(5) H(32) 3.1771 no . . O(5) H(34) 2.6789 no . . O(5) H(35) 3.2604 no . . O(5) H(37) 2.7566 no . . O(5) H(38) 2.7150 no . . O(5) H(40) 3.1972 no . . N(1) H(21) 2.7717 no . . N(1) H(22) 2.5872 no . . N(1) H(28) 3.1817 no . . N(1) H(30) 3.5821 no . . N(2) H(28) 3.1857 no . . N(2) H(29) 2.6150 no . . N(2) H(30) 3.2542 no . . N(2) H(31) 2.6204 no . . N(2) H(32) 2.6243 no . . N(2) H(33) 3.2613 no . . N(2) H(34) 2.6213 no . . N(2) H(35) 2.6455 no . . N(2) H(36) 3.2752 no . . N(2) H(37) 2.6436 no . . N(2) H(38) 2.6486 no . . N(2) H(39) 3.2832 no . . N(2) H(40) 2.6439 no . . C(1) H(2) 3.2738 no . . C(1) H(4) 3.2767 no . . C(1) H(6) 3.5393 no . . C(1) H(11) 2.7718 no . . C(1) H(16) 3.1819 no . . C(2) H(3) 3.3358 no . . C(2) H(5) 3.2948 no . . C(2) H(6) 3.2224 no . . C(2) H(11) 3.5522 no . . C(3) H(4) 3.3245 no . . C(4) H(1) 3.2617 no . . C(4) H(5) 3.2993 no . . C(5) H(2) 3.2643 no . . C(6) H(1) 3.2936 no . . C(6) H(3) 3.3490 no . . C(6) H(11) 2.9391 no . . C(6) H(16) 3.2707 no . . C(7) H(1) 2.9042 no . . C(7) H(7) 3.2226 no . . C(7) H(9) 3.2233 no . . C(7) H(15) 2.8614 no . . C(7) H(16) 3.3124 no . . C(8) H(1) 2.7552 no . . C(8) H(8) 3.3640 no . . C(8) H(10) 3.3627 no . . C(8) H(15) 2.7561 no . . C(9) H(9) 3.3076 no . . C(10) H(6) 3.3019 no . . C(10) H(10) 3.2694 no . . C(11) H(7) 3.2431 no . . C(12) H(6) 3.3216 no . . C(12) H(8) 3.3327 no . . C(12) H(16) 2.9614 no . . C(13) H(1) 3.5263 no . . C(13) H(6) 2.8934 no . . C(13) H(12) 3.3508 no . . C(13) H(14) 3.3190 no . . C(13) H(20) 2.6108 no . . C(14) H(13) 3.3342 no . . C(14) H(15) 3.2566 no . . C(14) H(20) 2.9462 no . . C(15) H(14) 3.2670 no . . C(16) H(11) 3.1838 no . . C(16) H(15) 3.2757 no . . C(17) H(12) 3.3569 no . . C(18) H(6) 2.9018 no . . C(18) H(11) 3.1650 no . . C(18) H(13) 3.3500 no . . C(18) H(20) 3.0866 no . . C(19) H(5) 2.6741 no . . C(19) H(10) 2.9350 no . . C(19) H(11) 3.4408 no . . C(19) H(17) 3.2406 no . . C(19) H(19) 3.2204 no . . C(20) H(5) 2.8025 no . . C(20) H(10) 2.6290 no . . C(20) H(18) 3.2864 no . . C(20) H(20) 3.2599 no . . C(21) H(19) 3.1755 no . . C(22) H(16) 3.2483 no . . C(22) H(20) 3.2343 no . . C(23) H(17) 3.2280 no . . C(24) H(5) 3.4506 no . . C(24) H(11) 3.5330 no . . C(24) H(16) 3.2726 no . . C(24) H(18) 3.2573 no . . C(25) H(26) 2.8909 no . . C(25) H(27) 3.2961 no . . C(25) H(30) 3.4557 no . . C(25) H(31) 3.3608 no . . C(26) H(25) 3.1576 no . . C(26) H(26) 2.4778 no . . C(26) H(27) 3.0569 no . . C(26) H(28) 3.4007 no . . C(26) H(31) 3.3573 no . . C(27) H(21) 2.9122 no . . C(27) H(22) 3.2943 no . . C(27) H(23) 2.6699 no . . C(27) H(24) 3.3781 no . . C(28) H(22) 3.2384 no . . C(28) H(23) 3.1758 no . . C(28) H(24) 2.5967 no . . C(28) H(25) 2.6423 no . . C(28) H(26) 3.1938 no . . C(28) H(27) 2.6448 no . . C(28) H(28) 2.7390 no . . C(28) H(30) 3.0901 no . . C(28) H(31) 3.4746 no . . C(28) H(32) 3.3094 no . . C(28) H(33) 2.9912 no . . C(29) H(24) 2.4276 no . . C(29) H(29) 3.3329 no . . C(29) H(30) 2.7842 no . . C(29) H(31) 2.6631 no . . C(29) H(32) 2.6538 no . . C(29) H(33) 2.7916 no . . C(29) H(34) 3.3363 no . . C(29) H(35) 3.3323 no . . C(29) H(40) 3.3325 no . . C(30) H(24) 2.6910 no . . C(30) H(31) 3.3558 no . . C(30) H(32) 3.2848 no . . C(30) H(35) 2.6526 no . . C(30) H(36) 2.7859 no . . C(30) H(37) 3.3277 no . . C(30) H(38) 3.3237 no . . C(30) H(39) 2.7863 no . . C(30) H(40) 2.6357 no . . C(31) H(24) 3.3380 no . . C(31) H(28) 3.2619 no . . C(31) H(35) 3.4585 no . . C(31) H(40) 3.4297 no . . C(32) H(31) 3.4579 no . . C(32) H(32) 3.3989 no . . C(33) H(22) 3.1858 no . . C(33) H(24) 3.2874 no . . C(33) H(32) 3.3114 no . . C(33) H(33) 2.6655 no . . C(33) H(34) 2.6798 no . . C(34) H(29) 2.6706 no . . C(34) H(30) 2.6628 no . . C(34) H(31) 3.3163 no . . C(35) H(28) 2.9013 no . . C(35) H(38) 2.7171 no . . C(35) H(39) 2.6891 no . . C(35) H(40) 3.3358 no . . C(36) H(28) 2.9043 no . . C(36) H(35) 3.3405 no . . C(36) H(36) 2.6800 no . . C(36) H(37) 2.7146 no . . H(1) H(2) 2.3182 no . . H(1) H(6) 2.4411 no . . H(2) H(3) 2.3881 no . . H(3) H(4) 2.4862 no . . H(4) H(5) 2.3298 no . . H(5) H(11) 3.0204 no . . H(5) H(16) 2.9054 no . . H(6) H(7) 2.3004 no . . H(6) H(15) 2.6136 no . . H(7) H(8) 2.4458 no . . H(8) H(9) 2.4643 no . . H(9) H(10) 2.1855 no . . H(10) H(16) 2.2221 no . . H(11) H(12) 2.3188 no . . H(11) H(20) 3.1049 no . . H(12) H(13) 2.4665 no . . H(13) H(14) 2.3862 no . . H(14) H(15) 2.4058 no . . H(15) H(20) 3.4502 no . . H(16) H(17) 2.3121 no . . H(17) H(18) 2.3630 no . . H(18) H(19) 2.2532 no . . H(19) H(20) 2.3314 no . . H(21) H(23) 2.3279 no . . H(21) H(24) 2.9459 no . . H(21) H(26) 2.5063 no . . H(21) H(27) 3.0247 no . . H(22) H(23) 2.7148 no . . H(22) H(24) 2.4050 no . . H(22) H(26) 3.3097 no . . H(22) H(27) 3.2963 no . . H(22) H(30) 2.6877 no . . H(22) H(31) 2.8477 no . . H(23) H(25) 3.2086 no . . H(23) H(26) 2.3793 no . . H(23) H(27) 3.4072 no . . H(24) H(26) 3.4955 no . . H(24) H(28) 2.7903 no . . H(24) H(30) 3.4059 no . . H(24) H(31) 2.7191 no . . H(24) H(35) 3.1504 no . . H(28) H(35) 3.0454 no . . H(28) H(36) 2.8546 no . . H(28) H(39) 2.8631 no . . H(28) H(40) 3.0444 no . . H(29) H(32) 3.5450 no . . H(29) H(33) 2.9425 no . . H(29) H(34) 2.5077 no . . H(30) H(32) 3.5324 no . . H(30) H(33) 2.4839 no . . H(30) H(34) 2.9518 no . . H(31) H(33) 3.5405 no . . H(31) H(34) 3.5551 no . . H(31) H(35) 3.1201 no . . H(32) H(40) 2.9929 no . . H(35) H(38) 3.5931 no . . H(35) H(39) 3.5578 no . . H(36) H(38) 2.9761 no . . H(36) H(39) 2.4994 no . . H(36) H(40) 3.5462 no . . H(37) H(38) 2.5666 no . . H(37) H(39) 2.9811 no . . H(37) H(40) 3.5873 no . . S(2) H(10) 3.2899 no . 2_666 S(2) H(16) 3.2947 no . 2_666 S(2) H(17) 3.6632 no . 2_666 S(2) H(18) 3.4968 no . 1_646 S(2) H(21) 3.4710 no . 2_657 S(2) H(36) 3.5657 no . 2_656 S(2) H(41) 2.9348 no . . S(2) H(42) 3.1515 no . 2_657 O(1) H(17) 3.5514 no . 2_666 O(1) H(18) 2.4241 no . 1_646 O(1) H(19) 3.2748 no . 1_646 O(1) H(21) 2.9272 no . 2_657 O(1) H(36) 3.4497 no . 2_656 O(1) H(37) 3.6955 no . 2_656 O(1) H(38) 3.4771 no . 2_656 O(1) H(39) 3.2208 no . 2_656 O(1) H(41) 3.0418 no . 2_657 O(1) H(42) 1.9908 no . 2_657 O(2) H(10) 2.8045 no . 2_666 O(2) H(16) 2.2628 no . 2_666 O(2) H(17) 3.3201 no . 2_666 O(2) H(36) 2.7692 no . 2_656 O(2) H(39) 3.2484 no . 2_656 O(3) H(9) 2.9496 no . 2_666 O(3) H(10) 2.7389 no . 2_666 O(3) H(13) 3.0441 no . 1_656 O(3) H(14) 2.6624 no . 1_656 O(3) H(16) 3.4733 no . 2_666 O(3) H(21) 3.2649 no . 2_657 O(3) H(26) 3.0477 no . 2_657 O(3) H(41) 1.8917 no . . O(3) H(42) 3.1715 no . . O(4) H(4) 2.6128 no . 2_566 O(4) H(5) 2.4487 no . 2_566 O(4) H(25) 3.3940 no . 2_556 O(4) H(28) 3.0996 no . 2_556 O(5) H(1) 2.6183 no . . O(5) H(2) 2.9392 no . 2_666 O(5) H(6) 2.3065 no . . O(5) H(7) 3.5862 no . . O(6) H(3) 2.5656 no . 2_667 O(6) H(7) 2.5613 no . 1_556 O(6) H(8) 3.2335 no . 1_556 O(6) H(9) 3.3162 no . 2_666 O(6) H(13) 2.5087 no . 1_656 O(6) H(19) 2.9090 no . 2_566 O(6) H(21) 3.2615 no . . O(6) H(21) 3.4322 no . 2_657 O(6) H(22) 3.4789 no . . O(6) H(23) 2.8445 no . 2_657 O(6) H(26) 3.4913 no . 2_657 N(1) H(4) 3.0082 no . 1_545 N(2) H(6) 3.3442 no . . C(2) H(34) 3.4703 no . . C(3) H(7) 3.2676 no . 2_666 C(3) H(12) 3.0704 no . 2_566 C(3) H(29) 3.5626 no . . C(3) H(37) 3.0994 no . 2_666 C(4) H(7) 3.3300 no . 2_666 C(4) H(12) 2.8083 no . 2_566 C(4) H(13) 3.2233 no . 2_566 C(4) H(23) 3.3094 no . 1_565 C(4) H(35) 3.5980 no . 2_666 C(4) H(37) 2.7496 no . 2_666 C(5) H(12) 3.3397 no . 2_566 C(5) H(13) 3.6829 no . 2_566 C(5) H(23) 3.3357 no . 1_565 C(5) H(28) 3.2543 no . 1_565 C(5) H(32) 3.5009 no . 2_566 C(5) H(33) 3.4354 no . 2_566 C(5) H(37) 3.3605 no . 2_666 C(6) H(28) 3.4448 no . 1_565 C(6) H(33) 3.1790 no . 2_566 C(8) H(2) 3.1444 no . 2_666 C(8) H(19) 3.5493 no . 2_565 C(8) H(38) 3.5171 no . . C(9) H(2) 2.8229 no . 2_666 C(9) H(3) 3.4319 no . 2_666 C(9) H(19) 2.9977 no . 2_565 C(9) H(20) 3.6008 no . 2_565 C(9) H(42) 3.5731 no . 1_554 C(10) H(2) 3.5965 no . 2_666 C(10) H(8) 3.2010 no . 2_665 C(10) H(9) 3.5719 no . 2_665 C(10) H(19) 3.5145 no . 2_565 C(10) H(20) 3.6035 no . 2_565 C(10) H(29) 3.5200 no . 2_666 C(11) H(8) 3.1244 no . 2_665 C(11) H(29) 3.5312 no . 2_666 C(11) H(30) 3.5286 no . 2_666 C(11) H(31) 3.5596 no . 2_666 C(12) H(14) 3.1936 no . 2_565 C(12) H(31) 3.5610 no . 2_666 C(13) H(34) 3.6481 no . . C(14) H(32) 3.4167 no . . C(14) H(33) 3.2318 no . 2_566 C(14) H(34) 3.1565 no . . C(15) H(3) 3.2795 no . 2_566 C(15) H(32) 3.0890 no . . C(15) H(34) 3.4155 no . . C(16) H(3) 3.1805 no . 2_566 C(16) H(9) 3.5447 no . 2_565 C(16) H(26) 3.4573 no . 2_556 C(16) H(32) 3.2711 no . . C(16) H(41) 3.3646 no . 1_454 C(17) H(9) 3.5366 no . 2_565 C(17) H(10) 3.0175 no . 2_565 C(17) H(40) 3.3967 no . . C(18) H(10) 3.5347 no . 2_565 C(19) H(15) 3.2363 no . 2_565 C(20) H(14) 3.3328 no . 2_565 C(20) H(39) 3.6112 no . 1_565 C(21) H(14) 3.3880 no . 2_565 C(21) H(17) 3.4882 no . 2_575 C(21) H(18) 3.6473 no . 2_575 C(21) H(27) 3.0538 no . 2_566 C(21) H(39) 3.1683 no . 1_565 C(22) H(17) 3.3837 no . 2_575 C(22) H(27) 2.8756 no . 2_566 C(22) H(38) 3.3117 no . 2_565 C(22) H(39) 3.5825 no . 2_565 C(23) H(7) 3.4095 no . 2_565 C(23) H(15) 3.3309 no . 2_565 C(23) H(27) 3.4207 no . 2_566 C(23) H(38) 3.5372 no . 2_565 C(23) H(42) 3.5037 no . 2_566 C(24) H(15) 2.9927 no . 2_565 C(25) H(41) 3.0177 no . . C(25) H(41) 3.6330 no . 2_657 C(25) H(42) 3.6019 no . . C(25) H(42) 3.2837 no . 2_657 C(26) H(3) 3.6972 no . 1_545 C(26) H(4) 3.3123 no . 1_545 C(26) H(36) 3.4017 no . 2_656 C(26) H(42) 3.3141 no . 2_657 C(27) H(4) 3.3045 no . 1_545 C(27) H(13) 3.5537 no . 2_556 C(27) H(18) 3.6766 no . 2_566 C(27) H(40) 3.2710 no . 2_556 C(28) H(4) 3.5215 no . 1_545 C(28) H(5) 3.5325 no . 2_566 C(29) H(25) 3.4795 no . 2_556 C(30) H(4) 3.6565 no . 1_545 C(30) H(25) 3.2645 no . 2_556 C(34) H(4) 3.6015 no . 2_566 C(34) H(11) 3.2017 no . 2_566 C(34) H(12) 3.6432 no . 2_566 C(35) H(23) 3.5850 no . 2_656 C(35) H(24) 3.3483 no . 2_656 C(35) H(35) 3.3205 no . 2_656 C(35) H(36) 3.5154 no . 2_656 C(36) H(6) 3.5792 no . . C(36) H(17) 3.3271 no . 1_545 C(36) H(18) 3.3974 no . 2_565 C(36) H(25) 3.4117 no . 2_556 H(1) O(5) 2.6183 no . . H(1) H(1) 3.4759 no . 2_666 H(1) H(2) 3.0343 no . 2_666 H(1) H(29) 3.6031 no . . H(1) H(29) 3.6902 no . 2_666 H(1) H(34) 3.3713 no . . H(2) O(5) 2.9392 no . 2_666 H(2) C(8) 3.1444 no . 2_666 H(2) C(9) 2.8229 no . 2_666 H(2) C(10) 3.5965 no . 2_666 H(2) H(1) 3.0343 no . 2_666 H(2) H(6) 3.0907 no . 2_666 H(2) H(7) 2.6048 no . 2_666 H(2) H(12) 3.2603 no . 2_566 H(2) H(29) 3.0044 no . . H(2) H(37) 3.2767 no . 2_666 H(3) O(6) 2.5656 no . 2_667 H(3) C(9) 3.4319 no . 2_666 H(3) C(15) 3.2795 no . 2_566 H(3) C(16) 3.1805 no . 2_566 H(3) C(26) 3.6972 no . 1_565 H(3) H(7) 2.7057 no . 2_666 H(3) H(12) 2.7156 no . 2_566 H(3) H(13) 2.4319 no . 2_566 H(3) H(23) 2.7831 no . 1_565 H(3) H(37) 2.8210 no . 2_666 H(3) H(41) 3.2348 no . 2_667 H(3) H(42) 2.8533 no . 2_667 H(4) O(4) 2.6128 no . 2_566 H(4) N(1) 3.0082 no . 1_565 H(4) C(26) 3.3123 no . 1_565 H(4) C(27) 3.3045 no . 1_565 H(4) C(28) 3.5215 no . 1_565 H(4) C(30) 3.6565 no . 1_565 H(4) C(34) 3.6015 no . 2_566 H(4) H(12) 3.6812 no . 2_566 H(4) H(13) 3.4964 no . 2_566 H(4) H(23) 2.8965 no . 1_565 H(4) H(24) 3.4890 no . 1_565 H(4) H(25) 2.9386 no . 1_565 H(4) H(26) 3.4095 no . 1_565 H(4) H(28) 2.8565 no . 1_565 H(4) H(32) 3.0556 no . 2_566 H(4) H(33) 3.2505 no . 2_566 H(5) O(4) 2.4487 no . 2_566 H(5) C(28) 3.5325 no . 2_566 H(5) H(27) 3.6196 no . 2_566 H(5) H(28) 3.1552 no . 1_565 H(5) H(33) 2.9909 no . 2_566 H(6) O(5) 2.3065 no . . H(6) N(2) 3.3442 no . . H(6) C(36) 3.5792 no . . H(6) H(2) 3.0907 no . 2_666 H(6) H(38) 2.8136 no . . H(7) O(5) 3.5862 no . . H(7) O(6) 2.5613 no . 1_554 H(7) C(3) 3.2676 no . 2_666 H(7) C(4) 3.3300 no . 2_666 H(7) C(23) 3.4095 no . 2_565 H(7) H(2) 2.6048 no . 2_666 H(7) H(3) 2.7057 no . 2_666 H(7) H(19) 2.7423 no . 2_565 H(7) H(37) 3.4709 no . . H(7) H(38) 3.2395 no . . H(7) H(41) 3.4173 no . 1_554 H(7) H(42) 2.7631 no . 1_554 H(8) O(6) 3.2335 no . 1_554 H(8) C(10) 3.2010 no . 2_665 H(8) C(11) 3.1244 no . 2_665 H(8) H(8) 2.6821 no . 2_665 H(8) H(9) 2.6436 no . 2_665 H(8) H(12) 3.6325 no . 1_655 H(8) H(13) 3.5265 no . 1_655 H(8) H(41) 3.6082 no . 1_554 H(9) O(3) 2.9496 no . 2_666 H(9) O(6) 3.3162 no . 2_666 H(9) C(10) 3.5719 no . 2_665 H(9) C(16) 3.5447 no . 2_565 H(9) C(17) 3.5366 no . 2_565 H(9) H(8) 2.6436 no . 2_665 H(9) H(13) 3.4151 no . 2_565 H(9) H(14) 3.4035 no . 2_565 H(9) H(22) 3.3594 no . 2_666 H(9) H(30) 3.4693 no . 2_666 H(9) H(31) 3.6514 no . 2_666 H(9) H(41) 2.9487 no . 2_666 H(10) S(2) 3.2899 no . 2_666 H(10) O(2) 2.8045 no . 2_666 H(10) O(3) 2.7389 no . 2_666 H(10) C(17) 3.0175 no . 2_565 H(10) C(18) 3.5347 no . 2_565 H(10) H(14) 2.4944 no . 2_565 H(10) H(15) 3.5037 no . 2_565 H(10) H(31) 3.6306 no . 2_666 H(11) C(34) 3.2017 no . 2_566 H(11) H(33) 2.4294 no . 2_566 H(11) H(34) 3.2600 no . . H(11) H(34) 3.1661 no . 2_566 H(12) C(3) 3.0704 no . 2_566 H(12) C(4) 2.8083 no . 2_566 H(12) C(5) 3.3397 no . 2_566 H(12) C(34) 3.6432 no . 2_566 H(12) H(2) 3.2603 no . 2_566 H(12) H(3) 2.7156 no . 2_566 H(12) H(4) 3.6812 no . 2_566 H(12) H(8) 3.6325 no . 1_455 H(12) H(29) 3.4906 no . 2_566 H(12) H(32) 3.3629 no . . H(12) H(33) 3.3599 no . 2_566 H(12) H(34) 3.6626 no . . H(12) H(34) 3.0500 no . 2_566 H(13) O(3) 3.0441 no . 1_454 H(13) O(6) 2.5087 no . 1_454 H(13) C(4) 3.2233 no . 2_566 H(13) C(5) 3.6829 no . 2_566 H(13) C(27) 3.5537 no . 2_556 H(13) H(3) 2.4319 no . 2_566 H(13) H(4) 3.4964 no . 2_566 H(13) H(8) 3.5265 no . 1_455 H(13) H(9) 3.4151 no . 2_565 H(13) H(23) 3.5028 no . 2_556 H(13) H(25) 3.4723 no . 2_556 H(13) H(26) 2.8111 no . 2_556 H(13) H(32) 3.6438 no . . H(13) H(41) 2.4576 no . 1_454 H(13) H(42) 3.1951 no . 1_454 H(14) O(3) 2.6624 no . 1_454 H(14) C(12) 3.1936 no . 2_565 H(14) C(20) 3.3328 no . 2_565 H(14) C(21) 3.3880 no . 2_565 H(14) H(9) 3.4035 no . 2_565 H(14) H(10) 2.4944 no . 2_565 H(14) H(16) 3.4644 no . 2_565 H(14) H(17) 3.5518 no . 2_565 H(14) H(26) 3.3503 no . 2_556 H(14) H(40) 3.3123 no . . H(14) H(41) 3.5703 no . 1_454 H(15) C(19) 3.2363 no . 2_565 H(15) C(23) 3.3309 no . 2_565 H(15) C(24) 2.9927 no . 2_565 H(15) H(10) 3.5037 no . 2_565 H(15) H(20) 3.2304 no . 2_565 H(15) H(38) 3.6231 no . . H(16) S(2) 3.2947 no . 2_666 H(16) O(2) 2.2628 no . 2_666 H(16) O(3) 3.4733 no . 2_666 H(16) H(14) 3.4644 no . 2_565 H(16) H(39) 3.3743 no . 1_565 H(17) S(2) 3.6632 no . 2_666 H(17) O(1) 3.5514 no . 2_666 H(17) O(2) 3.3201 no . 2_666 H(17) C(21) 3.4882 no . 2_575 H(17) C(22) 3.3837 no . 2_575 H(17) C(36) 3.3271 no . 1_565 H(17) H(14) 3.5518 no . 2_565 H(17) H(17) 2.9364 no . 2_575 H(17) H(18) 2.7411 no . 2_575 H(17) H(27) 3.2695 no . 2_566 H(17) H(39) 2.4874 no . 1_565 H(17) H(40) 3.4348 no . 1_565 H(18) S(2) 3.4968 no . 1_464 H(18) O(1) 2.4241 no . 1_464 H(18) C(21) 3.6473 no . 2_575 H(18) C(27) 3.6766 no . 2_566 H(18) C(36) 3.3974 no . 2_565 H(18) H(17) 2.7411 no . 2_575 H(18) H(26) 3.5719 no . 2_566 H(18) H(27) 2.9214 no . 2_566 H(18) H(38) 3.0093 no . 2_565 H(18) H(39) 2.9863 no . 2_565 H(18) H(42) 3.3627 no . 2_566 H(19) O(1) 3.2748 no . 1_464 H(19) O(6) 2.9090 no . 2_566 H(19) C(8) 3.5493 no . 2_565 H(19) C(9) 2.9977 no . 2_565 H(19) C(10) 3.5145 no . 2_565 H(19) H(7) 2.7423 no . 2_565 H(19) H(21) 3.6392 no . 2_566 H(19) H(22) 3.5090 no . 2_566 H(19) H(38) 3.4606 no . 2_565 H(19) H(41) 3.3419 no . 2_566 H(19) H(42) 2.7021 no . 2_566 H(20) C(9) 3.6008 no . 2_565 H(20) C(10) 3.6035 no . 2_565 H(20) H(15) 3.2304 no . 2_565 H(21) S(2) 3.4710 no . 2_657 H(21) O(1) 2.9272 no . 2_657 H(21) O(3) 3.2649 no . 2_657 H(21) O(6) 3.2615 no . . H(21) O(6) 3.4322 no . 2_657 H(21) H(19) 3.6392 no . 2_566 H(21) H(21) 3.0886 no . 2_657 H(21) H(41) 2.7137 no . . H(21) H(41) 3.0656 no . 2_657 H(21) H(42) 2.9834 no . . H(21) H(42) 3.0516 no . 2_657 H(22) O(6) 3.4789 no . . H(22) H(9) 3.3594 no . 2_666 H(22) H(19) 3.5090 no . 2_566 H(22) H(41) 2.8819 no . . H(22) H(42) 3.4974 no . . H(23) O(6) 2.8445 no . 2_657 H(23) C(4) 3.3094 no . 1_545 H(23) C(5) 3.3357 no . 1_545 H(23) C(35) 3.5850 no . 2_656 H(23) H(3) 2.7831 no . 1_545 H(23) H(4) 2.8965 no . 1_545 H(23) H(13) 3.5028 no . 2_556 H(23) H(36) 3.1926 no . 2_656 H(23) H(37) 3.1359 no . 2_656 H(23) H(41) 3.0640 no . 2_657 H(23) H(42) 2.5481 no . 2_657 H(24) C(35) 3.3483 no . 2_656 H(24) H(4) 3.4890 no . 1_545 H(24) H(35) 3.5450 no . 2_656 H(24) H(36) 2.6815 no . 2_656 H(24) H(37) 3.3454 no . 2_656 H(25) O(4) 3.3940 no . 2_556 H(25) C(29) 3.4795 no . 2_556 H(25) C(30) 3.2645 no . 2_556 H(25) C(36) 3.4117 no . 2_556 H(25) H(4) 2.9386 no . 1_545 H(25) H(13) 3.4723 no . 2_556 H(25) H(28) 3.2710 no . 2_556 H(25) H(32) 3.1241 no . 2_556 H(25) H(39) 3.5530 no . 2_556 H(25) H(40) 2.6244 no . 2_556 H(26) O(3) 3.0477 no . 2_657 H(26) O(6) 3.4913 no . 2_657 H(26) C(16) 3.4573 no . 2_556 H(26) H(4) 3.4095 no . 1_545 H(26) H(13) 2.8111 no . 2_556 H(26) H(14) 3.3503 no . 2_556 H(26) H(18) 3.5719 no . 2_566 H(26) H(40) 3.4605 no . 2_556 H(26) H(41) 3.1240 no . 2_657 H(26) H(42) 3.6339 no . 2_657 H(27) C(21) 3.0538 no . 2_566 H(27) C(22) 2.8756 no . 2_566 H(27) C(23) 3.4207 no . 2_566 H(27) H(5) 3.6196 no . 2_566 H(27) H(17) 3.2695 no . 2_566 H(27) H(18) 2.9214 no . 2_566 H(27) H(39) 3.6300 no . 2_556 H(27) H(40) 3.2564 no . 2_556 H(28) O(4) 3.0996 no . 2_556 H(28) C(5) 3.2543 no . 1_545 H(28) C(6) 3.4448 no . 1_545 H(28) H(4) 2.8565 no . 1_545 H(28) H(5) 3.1552 no . 1_545 H(28) H(25) 3.2710 no . 2_556 H(28) H(35) 3.5347 no . 2_656 H(29) C(3) 3.5626 no . . H(29) C(10) 3.5200 no . 2_666 H(29) C(11) 3.5312 no . 2_666 H(29) H(1) 3.6031 no . . H(29) H(1) 3.6902 no . 2_666 H(29) H(2) 3.0044 no . . H(29) H(12) 3.4906 no . 2_566 H(30) C(11) 3.5286 no . 2_666 H(30) H(9) 3.4693 no . 2_666 H(31) C(11) 3.5596 no . 2_666 H(31) C(12) 3.5610 no . 2_666 H(31) H(9) 3.6514 no . 2_666 H(31) H(10) 3.6306 no . 2_666 H(32) C(5) 3.5009 no . 2_566 H(32) C(14) 3.4167 no . . H(32) C(15) 3.0890 no . . H(32) C(16) 3.2711 no . . H(32) H(4) 3.0556 no . 2_566 H(32) H(12) 3.3629 no . . H(32) H(13) 3.6438 no . . H(32) H(25) 3.1241 no . 2_556 H(33) C(5) 3.4354 no . 2_566 H(33) C(6) 3.1790 no . 2_566 H(33) C(14) 3.2318 no . 2_566 H(33) H(4) 3.2505 no . 2_566 H(33) H(5) 2.9909 no . 2_566 H(33) H(11) 2.4294 no . 2_566 H(33) H(12) 3.3599 no . 2_566 H(34) C(2) 3.4703 no . . H(34) C(13) 3.6481 no . . H(34) C(14) 3.1565 no . . H(34) C(15) 3.4155 no . . H(34) H(1) 3.3713 no . . H(34) H(11) 3.2600 no . . H(34) H(11) 3.1661 no . 2_566 H(34) H(12) 3.6626 no . . H(34) H(12) 3.0500 no . 2_566 H(35) C(4) 3.5980 no . 2_666 H(35) C(35) 3.3205 no . 2_656 H(35) H(24) 3.5450 no . 2_656 H(35) H(28) 3.5347 no . 2_656 H(35) H(35) 2.9827 no . 2_656 H(35) H(36) 2.7879 no . 2_656 H(36) S(2) 3.5657 no . 2_656 H(36) O(1) 3.4497 no . 2_656 H(36) O(2) 2.7692 no . 2_656 H(36) C(26) 3.4017 no . 2_656 H(36) C(35) 3.5154 no . 2_656 H(36) H(23) 3.1926 no . 2_656 H(36) H(24) 2.6815 no . 2_656 H(36) H(35) 2.7879 no . 2_656 H(36) H(36) 3.4002 no . 2_656 H(37) O(1) 3.6955 no . 2_656 H(37) C(3) 3.0994 no . 2_666 H(37) C(4) 2.7496 no . 2_666 H(37) C(5) 3.3605 no . 2_666 H(37) H(2) 3.2767 no . 2_666 H(37) H(3) 2.8210 no . 2_666 H(37) H(7) 3.4709 no . . H(37) H(23) 3.1359 no . 2_656 H(37) H(24) 3.3454 no . 2_656 H(37) H(42) 3.5585 no . 1_554 H(38) O(1) 3.4771 no . 2_656 H(38) C(8) 3.5171 no . . H(38) C(22) 3.3117 no . 2_565 H(38) C(23) 3.5372 no . 2_565 H(38) H(6) 2.8136 no . . H(38) H(7) 3.2395 no . . H(38) H(15) 3.6231 no . . H(38) H(18) 3.0093 no . 2_565 H(38) H(19) 3.4606 no . 2_565 H(39) O(1) 3.2208 no . 2_656 H(39) O(2) 3.2484 no . 2_656 H(39) C(20) 3.6112 no . 1_545 H(39) C(21) 3.1683 no . 1_545 H(39) C(22) 3.5825 no . 2_565 H(39) H(16) 3.3743 no . 1_545 H(39) H(17) 2.4874 no . 1_545 H(39) H(18) 2.9863 no . 2_565 H(39) H(25) 3.5530 no . 2_556 H(39) H(27) 3.6300 no . 2_556 H(40) C(17) 3.3967 no . . H(40) C(27) 3.2710 no . 2_556 H(40) H(14) 3.3123 no . . H(40) H(17) 3.4348 no . 1_545 H(40) H(25) 2.6244 no . 2_556 H(40) H(26) 3.4605 no . 2_556 H(40) H(27) 3.2564 no . 2_556 H(41) S(2) 2.9348 no . . H(41) O(1) 3.0418 no . 2_657 H(41) O(3) 1.8917 no . . H(41) C(16) 3.3646 no . 1_656 H(41) C(25) 3.0177 no . . H(41) C(25) 3.6330 no . 2_657 H(41) H(3) 3.2348 no . 2_667 H(41) H(7) 3.4173 no . 1_556 H(41) H(8) 3.6082 no . 1_556 H(41) H(9) 2.9487 no . 2_666 H(41) H(13) 2.4576 no . 1_656 H(41) H(14) 3.5703 no . 1_656 H(41) H(19) 3.3419 no . 2_566 H(41) H(21) 2.7137 no . . H(41) H(21) 3.0656 no . 2_657 H(41) H(22) 2.8819 no . . H(41) H(23) 3.0640 no . 2_657 H(41) H(26) 3.1240 no . 2_657 H(42) S(2) 3.1515 no . 2_657 H(42) O(1) 1.9908 no . 2_657 H(42) O(3) 3.1715 no . . H(42) C(9) 3.5731 no . 1_556 H(42) C(23) 3.5037 no . 2_566 H(42) C(25) 3.6019 no . . H(42) C(25) 3.2837 no . 2_657 H(42) C(26) 3.3141 no . 2_657 H(42) H(3) 2.8533 no . 2_667 H(42) H(7) 2.7631 no . 1_556 H(42) H(13) 3.1951 no . 1_656 H(42) H(18) 3.3627 no . 2_566 H(42) H(19) 2.7021 no . 2_566 H(42) H(21) 2.9834 no . . H(42) H(21) 3.0516 no . 2_657 H(42) H(22) 3.4974 no . . H(42) H(23) 2.5481 no . 2_657 H(42) H(26) 3.6339 no . 2_657 H(42) H(37) 3.5585 no . 1_556 #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O(6) H(41) O(3) . . . 2.813(5) 0.931 1.892 170.1 no O(6) H(42) O(1) . . 2_657 2.800(4) 0.818 1.991 170.1 no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. data_3 _database_code_depnum_ccdc_archive 'CCDC 826318' #TrackingRef '- Compound2&3.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C42 H52 N4 O10 S14' _chemical_formula_moiety '2(C12 H20 N2 O5 S), 3(C6 H4 S4) ' _chemical_formula_weight 1221.73 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 59.415(4) _cell_length_b 6.3283(3) _cell_length_c 14.9010(7) _cell_angle_alpha 90.0000 _cell_angle_beta 102.2424(14) _cell_angle_gamma 90.0000 _cell_volume 5475.3(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 293 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 1.000 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.482 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2544.00 _exptl_absorpt_coefficient_mu 0.611 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; HIGASHI, T. (1995). Abscor - Empirical Absorption Correction, Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.5205 _exptl_absorpt_correction_T_max 1.1080 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Quantum CCD1 on Rigaku AFC-7R' _diffrn_measurement_method PHIOMEGA _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 21998 _diffrn_reflns_av_R_equivalents 0.0659 _diffrn_reflns_theta_max 27.53 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_max 0.922 _diffrn_measured_fraction_theta_full 0.922 _diffrn_reflns_limit_h_min -76 _diffrn_reflns_limit_h_max 72 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F > 3.0 sigma(F). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F > 3.0 sigma(F) is used only for calculating R-factor (gt). ; _reflns_number_total 5827 _reflns_number_gt 2870 _reflns_threshold_expression F>3.0\s(F) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0645 _refine_ls_wR_factor_ref 0.0587 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 2870 _refine_ls_number_parameters 342 _refine_ls_goodness_of_fit_ref 1.204 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 7.0829 -2.1484 4.5428 ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.325 _refine_diff_density_min -0.393 _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 S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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) ; #============================================================================== # 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 -0.04483(3) -0.1430(3) 0.01968(12) 0.0738(5) Uani 1.0 8 d . . . S2 S -0.03270(3) 0.2955(3) 0.06196(13) 0.0797(6) Uani 1.0 8 d . . . S3 S 0.00583(3) -0.2859(3) 0.13208(14) 0.0808(6) Uani 1.0 8 d . . . S4 S 0.01878(3) 0.1548(3) 0.16580(12) 0.0723(5) Uani 1.0 8 d . . . S5 S 0.25703(3) -0.0378(3) 0.08142(9) 0.0598(5) Uani 1.0 8 d . . . S6 S 0.26439(3) 0.4083(3) 0.13021(9) 0.0563(4) Uani 1.0 8 d . . . S7 S 0.08683(2) 0.6583(3) -0.29976(10) 0.0586(5) Uani 1.0 8 d . . . O1 O 0.08879(7) 0.6157(7) -0.3940(3) 0.0794(15) Uani 1.0 8 d . . . O2 O 0.06402(6) 0.6165(7) -0.2837(4) 0.0813(15) Uani 1.0 8 d . . . O3 O 0.09511(7) 0.8678(6) -0.2701(3) 0.0728(13) Uani 1.0 8 d . . . O4 O 0.14358(7) 0.6472(7) -0.0246(3) 0.0763(14) Uani 1.0 8 d . . . O5 O 0.20615(6) 0.1246(7) 0.1828(3) 0.0683(13) Uani 1.0 8 d . . . N1 N 0.12078(7) 0.3629(7) -0.0697(3) 0.0539(13) Uani 1.0 8 d . . . N2 N 0.18558(7) 0.1836(7) 0.1508(3) 0.0539(14) Uani 1.0 8 d . . . C1 C -0.06516(10) 0.0458(10) -0.0239(4) 0.068(2) Uani 1.0 8 d . . . C2 C -0.05970(10) 0.2471(10) -0.0041(4) 0.0695(19) Uani 1.0 8 d . . . C3 C -0.02438(10) 0.0349(9) 0.0730(4) 0.0642(18) Uani 1.0 8 d . . . C4 C -0.00246(10) -0.0245(9) 0.1194(4) 0.0655(18) Uani 1.0 8 d . . . C5 C 0.03306(10) -0.2340(11) 0.1960(5) 0.080(3) Uani 1.0 8 d . . . C6 C 0.03891(10) -0.0330(10) 0.2117(5) 0.075(2) Uani 1.0 8 d . . . C7 C 0.25440(8) 0.2212(8) 0.0446(3) 0.0450(14) Uani 1.0 8 d . . . C8 C 0.26898(9) 0.0217(10) 0.1942(4) 0.0589(18) Uani 1.0 8 d . . . C9 C 0.27230(9) 0.2235(9) 0.2166(4) 0.0562(17) Uani 1.0 8 d . . . C10 C 0.10535(9) 0.4737(9) -0.2310(4) 0.0579(17) Uani 1.0 8 d . . . C11 C 0.10377(9) 0.4939(10) -0.1306(4) 0.0609(17) Uani 1.0 8 d . . . C12 C 0.11631(11) 0.1372(9) -0.0699(4) 0.071(2) Uani 1.0 8 d . . . C13 C 0.13894(9) 0.4581(9) -0.0161(4) 0.0523(16) Uani 1.0 8 d . . . C14 C 0.15395(9) 0.3324(8) 0.0582(4) 0.0463(15) Uani 1.0 8 d . . . C15 C 0.14744(9) 0.2560(9) 0.1310(4) 0.0534(16) Uani 1.0 8 d . . . C16 C 0.17906(9) 0.2959(9) 0.0603(3) 0.0483(15) Uani 1.0 8 d . . . C17 C 0.16650(9) 0.1523(9) 0.1996(4) 0.0516(16) Uani 1.0 8 d . . . C18 C 0.19324(9) 0.4947(10) 0.0623(4) 0.0678(19) Uani 1.0 8 d . . . C19 C 0.18282(10) 0.1424(11) -0.0152(4) 0.072(2) Uani 1.0 8 d . . . C20 C 0.17237(11) 0.2645(11) 0.2922(4) 0.069(2) Uani 1.0 8 d . . . C21 C 0.16229(11) -0.0836(10) 0.2102(4) 0.075(2) Uani 1.0 8 d . . . H1 H -0.0794 0.0078 -0.0593 0.0793 Uiso 1.0 8 calc R . . H2 H -0.0699 0.3568 -0.0249 0.0802 Uiso 1.0 8 calc R . . H3 H 0.0432 -0.3433 0.2181 0.0955 Uiso 1.0 8 calc R . . H4 H 0.0533 0.0062 0.2455 0.0867 Uiso 1.0 8 calc R . . H5 H 0.2728 -0.0846 0.2379 0.0688 Uiso 1.0 8 calc R . . H6 H 0.2786 0.2656 0.2765 0.0648 Uiso 1.0 8 calc R . . H7 H 0.1018 0.3266 -0.2460 0.0672 Uiso 1.0 8 calc R . . H8 H 0.1216 0.4961 -0.2294 0.0671 Uiso 1.0 8 calc R . . H9 H 0.0889 0.4480 -0.1213 0.0694 Uiso 1.0 8 calc R . . H10 H 0.1066 0.6375 -0.1081 0.0695 Uiso 1.0 8 calc R . . H11 H 0.1299 0.0635 -0.0392 0.0818 Uiso 1.0 8 calc R . . H12 H 0.1041 0.1121 -0.0382 0.0819 Uiso 1.0 8 calc R . . H13 H 0.1118 0.0870 -0.1319 0.0818 Uiso 1.0 8 calc R . . H14 H 0.1324 0.2652 0.1391 0.0636 Uiso 1.0 8 calc R . . H15 H 0.2093 0.4594 0.0789 0.0804 Uiso 1.0 8 calc R . . H16 H 0.1899 0.5583 0.0025 0.0805 Uiso 1.0 8 calc R . . H17 H 0.1896 0.5924 0.1063 0.0805 Uiso 1.0 8 calc R . . H18 H 0.1769 0.2040 -0.0743 0.0864 Uiso 1.0 8 calc R . . H19 H 0.1990 0.1152 -0.0083 0.0864 Uiso 1.0 8 calc R . . H20 H 0.1749 0.0121 -0.0100 0.0864 Uiso 1.0 8 calc R . . H21 H 0.1849 0.1924 0.3316 0.0829 Uiso 1.0 8 calc R . . H22 H 0.1769 0.4069 0.2825 0.0828 Uiso 1.0 8 calc R . . H23 H 0.1593 0.2664 0.3203 0.0828 Uiso 1.0 8 calc R . . H24 H 0.1761 -0.1477 0.2445 0.0888 Uiso 1.0 8 calc R . . H25 H 0.1500 -0.1040 0.2422 0.0887 Uiso 1.0 8 calc R . . H26 H 0.1582 -0.1479 0.1506 0.0887 Uiso 1.0 8 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 0.0620(10) 0.0514(9) 0.0983(13) -0.0068(8) -0.0050(9) -0.0099(9) S2 0.0705(11) 0.0482(9) 0.1059(14) -0.0027(8) -0.0139(10) -0.0102(9) S3 0.0633(10) 0.0484(9) 0.1233(15) -0.0028(8) 0.0033(10) 0.0011(10) S4 0.0595(9) 0.0522(9) 0.0949(12) -0.0085(8) -0.0065(9) -0.0035(9) S5 0.0792(10) 0.0451(8) 0.0515(8) -0.0007(8) 0.0054(8) 0.0012(7) S6 0.0704(10) 0.0481(8) 0.0474(8) -0.0020(7) 0.0056(7) -0.0031(7) S7 0.0495(8) 0.0530(9) 0.0632(10) -0.0044(7) -0.0105(7) 0.0081(7) O1 0.098(4) 0.079(3) 0.050(3) 0.000(3) -0.010(3) 0.005(3) O2 0.043(3) 0.072(3) 0.123(4) -0.001(2) 0.005(3) 0.026(3) O3 0.078(3) 0.050(3) 0.077(3) -0.014(2) -0.014(2) 0.002(2) O4 0.079(3) 0.049(3) 0.087(3) -0.001(3) -0.013(3) 0.018(3) O5 0.056(3) 0.076(3) 0.066(3) 0.017(3) -0.0023(19) 0.004(3) N1 0.058(3) 0.046(3) 0.051(3) 0.001(3) -0.003(3) 0.003(2) N2 0.052(3) 0.063(3) 0.044(3) 0.014(3) 0.005(2) 0.008(3) C1 0.061(4) 0.060(4) 0.077(5) -0.004(3) -0.000(3) -0.006(4) C2 0.060(4) 0.060(4) 0.081(4) 0.012(3) -0.003(3) -0.010(4) C3 0.065(4) 0.041(3) 0.079(4) -0.003(3) -0.004(3) -0.005(3) C4 0.059(4) 0.049(4) 0.081(4) -0.005(3) -0.004(3) -0.004(3) C5 0.057(4) 0.064(5) 0.118(6) 0.005(4) 0.015(4) 0.006(4) C6 0.055(4) 0.066(5) 0.095(5) -0.003(4) -0.001(4) 0.005(4) C7 0.051(3) 0.035(3) 0.047(3) 0.004(3) 0.006(3) -0.007(3) C8 0.064(4) 0.067(4) 0.041(3) -0.005(3) 0.000(3) 0.008(3) C9 0.056(4) 0.061(4) 0.045(3) -0.005(3) -0.005(3) 0.002(3) C10 0.054(4) 0.062(4) 0.052(4) 0.005(3) -0.002(3) 0.012(3) C11 0.054(4) 0.063(4) 0.057(4) 0.010(3) -0.009(3) 0.006(3) C12 0.082(5) 0.058(4) 0.064(4) -0.010(4) -0.004(4) 0.008(3) C13 0.057(4) 0.054(4) 0.044(3) 0.004(3) 0.007(3) 0.008(3) C14 0.053(3) 0.044(3) 0.037(3) 0.001(3) 0.000(3) -0.001(3) C15 0.049(3) 0.062(4) 0.048(4) 0.011(3) 0.008(3) -0.000(3) C16 0.055(4) 0.054(4) 0.034(3) 0.007(3) 0.007(3) -0.001(3) C17 0.066(4) 0.053(4) 0.036(3) 0.003(3) 0.010(3) 0.002(3) C18 0.058(4) 0.072(4) 0.070(4) -0.008(4) 0.008(3) 0.011(4) C19 0.074(4) 0.089(5) 0.053(4) 0.006(4) 0.014(3) -0.015(4) C20 0.085(5) 0.081(5) 0.041(3) 0.008(4) 0.017(3) 0.002(3) C21 0.094(5) 0.063(4) 0.064(4) 0.002(4) 0.012(4) 0.011(4) #============================================================================== _computing_data_collection 'Rigaku Diffractometer Controller' _computing_cell_refinement 'Rigaku Diffractometer Controller' _computing_data_reduction CrystalStructure _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _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 S1 C1 1.725(6) yes . . S1 C3 1.722(6) yes . . S2 C2 1.723(6) yes . . S2 C3 1.720(6) yes . . S3 C4 1.725(6) yes . . S3 C5 1.726(6) yes . . S4 C4 1.729(6) yes . . S4 C6 1.721(7) yes . . S5 C7 1.725(5) yes . . S5 C8 1.721(5) yes . . S6 C7 1.750(5) yes . . S6 C9 1.729(6) yes . . S7 O1 1.459(5) yes . . S7 O2 1.450(5) yes . . S7 O3 1.450(4) yes . . S7 C10 1.774(6) yes . . O4 C13 1.241(7) yes . . O5 N2 1.270(6) yes . . N1 C11 1.464(7) yes . . N1 C12 1.453(8) yes . . N1 C13 1.342(7) yes . . N2 C16 1.501(7) yes . . N2 C17 1.484(8) yes . . C1 C2 1.332(9) yes . . C3 C4 1.390(8) yes . . C5 C6 1.327(10) yes . . C7 C7 1.370(7) yes . 7_555 C8 C9 1.324(9) yes . . C10 C11 1.524(8) yes . . C13 C14 1.494(7) yes . . C14 C15 1.319(8) yes . . C14 C16 1.503(8) yes . . C15 C17 1.505(7) yes . . C16 C18 1.510(8) yes . . C16 C19 1.538(8) yes . . C17 C20 1.525(7) yes . . C17 C21 1.528(8) yes . . C1 H1 0.930 no . . C2 H2 0.930 no . . C5 H3 0.930 no . . C6 H4 0.930 no . . C8 H5 0.930 no . . C9 H6 0.930 no . . C10 H7 0.970 no . . C10 H8 0.970 no . . C11 H9 0.970 no . . C11 H10 0.970 no . . C12 H11 0.960 no . . C12 H12 0.960 no . . C12 H13 0.960 no . . C15 H14 0.930 no . . C18 H15 0.960 no . . C18 H16 0.960 no . . C18 H17 0.960 no . . C19 H18 0.960 no . . C19 H19 0.960 no . . C19 H20 0.960 no . . C20 H21 0.960 no . . C20 H22 0.960 no . . C20 H23 0.960 no . . C21 H24 0.960 no . . C21 H25 0.960 no . . C21 H26 0.960 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 C3 95.2(3) yes . . . C2 S2 C3 95.6(3) yes . . . C4 S3 C5 95.2(3) yes . . . C4 S4 C6 95.3(3) yes . . . C7 S5 C8 95.4(3) yes . . . C7 S6 C9 94.7(3) yes . . . O1 S7 O2 113.2(3) yes . . . O1 S7 O3 111.8(3) yes . . . O1 S7 C10 105.6(3) yes . . . O2 S7 O3 112.6(3) yes . . . O2 S7 C10 105.8(3) yes . . . O3 S7 C10 107.3(3) yes . . . C11 N1 C12 117.0(4) yes . . . C11 N1 C13 118.5(5) yes . . . C12 N1 C13 124.5(5) yes . . . O5 N2 C16 121.4(5) yes . . . O5 N2 C17 123.5(4) yes . . . C16 N2 C17 115.2(4) yes . . . S1 C1 C2 117.4(5) yes . . . S2 C2 C1 116.8(5) yes . . . S1 C3 S2 115.0(4) yes . . . S1 C3 C4 123.2(5) yes . . . S2 C3 C4 121.8(5) yes . . . S3 C4 S4 114.7(4) yes . . . S3 C4 C3 122.0(5) yes . . . S4 C4 C3 123.3(5) yes . . . S3 C5 C6 117.3(5) yes . . . S4 C6 C5 117.3(5) yes . . . S5 C7 S6 114.6(3) yes . . . S5 C7 C7 123.5(4) yes . . 7_555 S6 C7 C7 121.8(4) yes . . 7_555 S5 C8 C9 117.7(5) yes . . . S6 C9 C8 117.5(4) yes . . . S7 C10 C11 110.6(4) yes . . . N1 C11 C10 112.5(5) yes . . . O4 C13 N1 122.7(5) yes . . . O4 C13 C14 118.6(5) yes . . . N1 C13 C14 118.7(5) yes . . . C13 C14 C15 124.8(5) yes . . . C13 C14 C16 122.1(5) yes . . . C15 C14 C16 112.9(5) yes . . . C14 C15 C17 114.1(5) yes . . . N2 C16 C14 99.1(4) yes . . . N2 C16 C18 109.9(4) yes . . . N2 C16 C19 107.9(5) yes . . . C14 C16 C18 114.8(5) yes . . . C14 C16 C19 112.3(4) yes . . . C18 C16 C19 111.9(5) yes . . . N2 C17 C15 98.7(4) yes . . . N2 C17 C20 109.2(5) yes . . . N2 C17 C21 109.9(5) yes . . . C15 C17 C20 114.0(5) yes . . . C15 C17 C21 112.3(5) yes . . . C20 C17 C21 111.9(5) yes . . . S1 C1 H1 121.072 no . . . C2 C1 H1 121.496 no . . . S2 C2 H2 121.245 no . . . C1 C2 H2 121.976 no . . . S3 C5 H3 120.982 no . . . C6 C5 H3 121.669 no . . . S4 C6 H4 120.919 no . . . C5 C6 H4 121.819 no . . . S5 C8 H5 120.898 no . . . C9 C8 H5 121.350 no . . . S6 C9 H6 120.722 no . . . C8 C9 H6 121.750 no . . . S7 C10 H7 114.831 no . . . S7 C10 H8 114.172 no . . . C11 C10 H7 104.538 no . . . C11 C10 H8 103.362 no . . . H7 C10 H8 108.294 no . . . N1 C11 H9 105.849 no . . . N1 C11 H10 105.759 no . . . C10 C11 H9 111.309 no . . . C10 C11 H10 112.035 no . . . H9 C11 H10 109.068 no . . . N1 C12 H11 110.000 no . . . N1 C12 H12 108.593 no . . . N1 C12 H13 109.902 no . . . H11 C12 H12 109.429 no . . . H11 C12 H13 109.438 no . . . H12 C12 H13 109.462 no . . . C14 C15 H14 122.797 no . . . C17 C15 H14 123.067 no . . . C16 C18 H15 109.348 no . . . C16 C18 H16 109.094 no . . . C16 C18 H17 110.051 no . . . H15 C18 H16 109.435 no . . . H15 C18 H17 109.456 no . . . H16 C18 H17 109.442 no . . . C16 C19 H18 109.473 no . . . C16 C19 H19 109.471 no . . . C16 C19 H20 109.559 no . . . H18 C19 H19 109.434 no . . . H18 C19 H20 109.440 no . . . H19 C19 H20 109.450 no . . . C17 C20 H21 109.371 no . . . C17 C20 H22 108.625 no . . . C17 C20 H23 110.500 no . . . H21 C20 H22 109.445 no . . . H21 C20 H23 109.432 no . . . H22 C20 H23 109.449 no . . . C17 C21 H24 109.124 no . . . C17 C21 H25 109.946 no . . . C17 C21 H26 109.433 no . . . H24 C21 H25 109.438 no . . . H24 C21 H26 109.442 no . . . H25 C21 H26 109.444 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 C3 S2 1.1(5) no . . . . C1 S1 C3 C4 -177.0(5) no . . . . C3 S1 C1 C2 -1.1(6) no . . . . C2 S2 C3 S1 -0.8(5) no . . . . C2 S2 C3 C4 177.4(5) no . . . . C3 S2 C2 C1 0.0(5) no . . . . C4 S3 C5 C6 -1.8(6) no . . . . C5 S3 C4 S4 3.5(5) no . . . . C5 S3 C4 C3 -178.2(5) no . . . . C4 S4 C6 C5 2.5(6) no . . . . C6 S4 C4 S3 -3.7(5) no . . . . C6 S4 C4 C3 178.0(5) no . . . . C7 S5 C8 C9 -0.2(5) no . . . . C8 S5 C7 S6 0.6(4) no . . . . C8 S5 C7 C7 179.5(4) no . . . 7_555 C7 S6 C9 C8 0.5(5) no . . . . C9 S6 C7 S5 -0.6(4) no . . . . C9 S6 C7 C7 -179.6(4) no . . . 7_555 O1 S7 C10 C11 -176.7(3) no . . . . O2 S7 C10 C11 -56.5(4) no . . . . O3 S7 C10 C11 63.9(4) no . . . . C12 N1 C11 C10 -75.3(6) no . . . . C11 N1 C13 O4 -10.0(8) no . . . . C11 N1 C13 C14 168.8(5) no . . . . C13 N1 C11 C10 106.5(5) no . . . . C12 N1 C13 O4 172.0(5) no . . . . C12 N1 C13 C14 -9.2(8) no . . . . O5 N2 C16 C14 -178.4(4) no . . . . O5 N2 C16 C18 -57.8(6) no . . . . O5 N2 C16 C19 64.5(6) no . . . . O5 N2 C17 C15 178.7(4) no . . . . O5 N2 C17 C20 59.4(6) no . . . . O5 N2 C17 C21 -63.7(6) no . . . . C16 N2 C17 C15 -0.1(5) no . . . . C16 N2 C17 C20 -119.3(4) no . . . . C16 N2 C17 C21 117.6(4) no . . . . C17 N2 C16 C14 0.3(5) no . . . . C17 N2 C16 C18 120.9(5) no . . . . C17 N2 C16 C19 -116.7(5) no . . . . S1 C1 C2 S2 0.7(8) no . . . . S1 C3 C4 S3 -3.0(9) no . . . . S1 C3 C4 S4 175.2(4) no . . . . S2 C3 C4 S3 179.0(4) no . . . . S2 C3 C4 S4 -2.8(9) no . . . . S3 C5 C6 S4 -0.5(9) no . . . . S5 C7 C7 S5 -180(302615) no . . 7_555 7_555 S5 C7 C7 S6 1.1(7) no . . 7_555 7_555 S6 C7 C7 S5 -1.1(7) no . . 7_555 7_555 S6 C7 C7 S6 -180(290465) no . . 7_555 7_555 S5 C8 C9 S6 -0.2(7) no . . . . S7 C10 C11 N1 -173.0(3) no . . . . O4 C13 C14 C15 112.5(6) no . . . . O4 C13 C14 C16 -62.4(7) no . . . . N1 C13 C14 C15 -66.4(7) no . . . . N1 C13 C14 C16 118.8(6) no . . . . C13 C14 C15 C17 -174.7(4) no . . . . C13 C14 C16 N2 174.8(4) no . . . . C13 C14 C16 C18 57.9(6) no . . . . C13 C14 C16 C19 -71.4(6) no . . . . C15 C14 C16 N2 -0.5(6) no . . . . C15 C14 C16 C18 -117.4(5) no . . . . C15 C14 C16 C19 113.2(5) no . . . . C16 C14 C15 C17 0.6(6) no . . . . C14 C15 C17 N2 -0.3(6) no . . . . C14 C15 C17 C20 115.3(5) no . . . . C14 C15 C17 C21 -116.1(5) 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 S3 3.247(3) no . . S2 S4 3.246(3) no . . S5 S6 3.2455(19) no . 7_555 O2 C11 3.017(6) no . . O3 C11 3.120(7) no . . O4 C10 3.586(6) no . . O4 C11 2.728(7) no . . O4 C15 3.367(7) no . . O4 C16 3.139(7) no . . O4 C18 3.114(7) no . . O5 C14 3.515(6) no . . O5 C15 3.509(7) no . . O5 C18 2.951(7) no . . O5 C19 2.983(7) no . . O5 C20 2.976(8) no . . O5 C21 3.024(8) no . . N1 C15 3.147(6) no . . C10 C12 3.171(8) no . . C10 C13 3.397(7) no . . C12 C14 2.891(8) no . . C12 C15 3.256(8) no . . C13 C18 3.198(8) no . . C13 C19 3.282(9) no . . C14 C20 3.453(7) no . . C14 C21 3.441(8) no . . C15 C18 3.452(9) no . . C15 C19 3.409(9) no . . C16 C20 3.566(8) no . . C16 C21 3.563(9) no . . C17 C18 3.575(9) no . . C17 C19 3.536(8) no . . S1 S2 3.653(3) no . 1_545 S1 S4 3.443(3) no . 3_555 S1 O1 3.254(5) no . 2_544 S2 S1 3.653(3) no . 1_565 S2 S3 3.512(3) no . 1_565 S2 S3 3.588(3) no . 3_555 S3 S2 3.512(3) no . 1_545 S3 S2 3.588(3) no . 3_555 S3 S4 3.635(3) no . 1_545 S4 S1 3.443(3) no . 3_555 S4 S3 3.635(3) no . 1_565 S4 S4 3.695(3) no . 2_555 S4 O2 3.005(4) no . 4_565 S5 S5 3.5975(19) no . 7_545 S5 S6 3.588(2) no . 1_545 S6 S5 3.588(2) no . 1_565 S6 O5 3.261(4) no . 6_555 S6 C8 3.673(6) no . 6_555 S7 C1 3.625(6) no . 2_564 O1 S1 3.254(5) no . 2_564 O1 N1 3.549(7) no . 4_564 O1 C1 3.185(8) no . 2_564 O1 C2 3.102(8) no . 2_554 O1 C15 3.520(7) no . 4_564 O2 S4 3.005(4) no . 4_564 O2 C5 3.016(8) no . 4_554 O2 C6 3.022(8) no . 4_564 O3 C1 3.396(7) no . 2_564 O3 C6 3.454(8) no . 4_564 O3 C12 3.435(7) no . 1_565 O4 C12 3.497(7) no . 1_565 O4 C20 3.560(8) no . 4_564 O5 S6 3.261(4) no . 6_545 O5 C8 3.273(7) no . 6_555 O5 C9 3.085(7) no . 6_545 N1 O1 3.549(7) no . 4_565 C1 S7 3.625(6) no . 2_544 C1 O1 3.185(8) no . 2_544 C1 O3 3.396(7) no . 2_544 C1 C6 3.481(10) no . 3_555 C2 O1 3.102(8) no . 2_554 C2 C5 3.551(10) no . 3_555 C3 C4 3.564(10) no . 3_555 C3 C6 3.521(10) no . 2_555 C4 C3 3.564(10) no . 3_555 C4 C4 3.643(9) no . 3_555 C4 C6 3.653(10) no . 2_555 C5 O2 3.016(8) no . 4_555 C5 C2 3.551(10) no . 3_555 C6 O2 3.022(8) no . 4_565 C6 O3 3.454(8) no . 4_565 C6 C1 3.481(10) no . 3_555 C6 C3 3.521(10) no . 2_555 C6 C4 3.653(10) no . 2_555 C8 S6 3.673(6) no . 6_545 C8 O5 3.273(7) no . 6_545 C8 C9 3.567(9) no . 6_545 C9 O5 3.085(7) no . 6_555 C9 C8 3.567(9) no . 6_555 C12 O3 3.435(7) no . 1_545 C12 O4 3.497(7) no . 1_545 C15 O1 3.520(7) no . 4_565 C20 O4 3.560(8) no . 4_565 S1 H2 3.4989 no . . S2 H1 3.4874 no . . S3 H4 3.4946 no . . S4 H3 3.4882 no . . S5 H6 3.4921 no . . S6 H5 3.4947 no . . S7 H9 2.9537 no . . S7 H10 2.8505 no . . O1 H7 2.8435 no . . O1 H8 2.8914 no . . O2 H7 2.8602 no . . O2 H8 3.4290 no . . O2 H9 2.7674 no . . O2 H10 3.2320 no . . O3 H7 3.4578 no . . O3 H8 2.8232 no . . O3 H9 3.5311 no . . O3 H10 2.7782 no . . O4 H8 3.1998 no . . O4 H9 3.4998 no . . O4 H10 2.2864 no . . O4 H14 3.5956 no . . O4 H16 2.7553 no . . O4 H17 3.0212 no . . O4 H18 3.5997 no . . O5 H15 2.6540 no . . O5 H17 3.2493 no . . O5 H19 2.7898 no . . O5 H20 3.1529 no . . O5 H21 2.8088 no . . O5 H22 3.0848 no . . O5 H24 2.7744 no . . O5 H26 3.2768 no . . N1 H7 2.6397 no . . N1 H8 2.5336 no . . N1 H14 3.1033 no . . N1 H18 3.4978 no . . N2 H14 3.1714 no . . N2 H15 2.6118 no . . N2 H16 3.2888 no . . N2 H17 2.6932 no . . N2 H18 3.2869 no . . N2 H19 2.6924 no . . N2 H20 2.5841 no . . N2 H21 2.7041 no . . N2 H22 2.5580 no . . N2 H23 3.2827 no . . N2 H24 2.6448 no . . N2 H25 3.2940 no . . N2 H26 2.6540 no . . C3 H1 3.4468 no . . C3 H2 3.4517 no . . C4 H3 3.4498 no . . C4 H4 3.4517 no . . C7 H5 3.4496 no . . C7 H6 3.4612 no . . C10 H13 2.8411 no . . C11 H11 3.2844 no . . C11 H12 2.7787 no . . C11 H13 2.6198 no . . C12 H7 2.8470 no . . C12 H8 3.3493 no . . C12 H9 2.5660 no . . C12 H10 3.2471 no . . C12 H14 3.1633 no . . C12 H20 3.4974 no . . C13 H8 3.1357 no . . C13 H9 3.0556 no . . C13 H10 2.3982 no . . C13 H11 2.5624 no . . C13 H12 2.9838 no . . C13 H13 3.1485 no . . C13 H14 2.7150 no . . C13 H16 3.0499 no . . C13 H17 3.2811 no . . C13 H18 3.0428 no . . C13 H20 3.5302 no . . C14 H11 2.4830 no . . C14 H12 3.3140 no . . C14 H15 3.3355 no . . C14 H16 2.8379 no . . C14 H17 2.6557 no . . C14 H18 2.7496 no . . C14 H19 3.3403 no . . C14 H20 2.6888 no . . C14 H22 3.3653 no . . C14 H26 3.3246 no . . C15 H11 2.8075 no . . C15 H12 3.3275 no . . C15 H17 3.3644 no . . C15 H20 3.3040 no . . C15 H21 3.3506 no . . C15 H22 2.7198 no . . C15 H23 2.7597 no . . C15 H24 3.3264 no . . C15 H25 2.8019 no . . C15 H26 2.6355 no . . C16 H11 3.3257 no . . C16 H14 3.2393 no . . C16 H22 3.4138 no . . C16 H26 3.4556 no . . C17 H17 3.5173 no . . C17 H20 3.3844 no . . C18 H18 2.7628 no . . C18 H19 2.6730 no . . C18 H20 3.3429 no . . C19 H11 3.1289 no . . C19 H15 2.7436 no . . C19 H16 2.6697 no . . C19 H17 3.3527 no . . C20 H14 2.9244 no . . C20 H24 2.7252 no . . C20 H25 2.7088 no . . C20 H26 3.3489 no . . C21 H14 2.8909 no . . C21 H20 3.5697 no . . C21 H21 2.6638 no . . C21 H22 3.3399 no . . C21 H23 2.7851 no . . H1 H2 2.3103 no . . H3 H4 2.3054 no . . H5 H6 2.2974 no . . H7 H9 2.2886 no . . H7 H10 2.8146 no . . H7 H11 3.5882 no . . H7 H12 3.3562 no . . H7 H13 2.2611 no . . H8 H9 2.7919 no . . H8 H10 2.3539 no . . H8 H13 3.0829 no . . H9 H11 3.4777 no . . H9 H12 2.5281 no . . H9 H13 2.6821 no . . H10 H12 3.4966 no . . H10 H13 3.5219 no . . H11 H14 2.9229 no . . H11 H18 3.0806 no . . H11 H20 2.6381 no . . H11 H26 3.2561 no . . H12 H14 2.9772 no . . H14 H22 3.1582 no . . H14 H23 2.8313 no . . H14 H25 2.8701 no . . H14 H26 3.0178 no . . H15 H18 3.1085 no . . H15 H19 2.5437 no . . H15 H20 3.5765 no . . H16 H18 2.5610 no . . H16 H19 2.8661 no . . H16 H20 3.5648 no . . H17 H19 3.5723 no . . H17 H22 3.1099 no . . H20 H26 2.9573 no . . H21 H24 2.5106 no . . H21 H25 2.9004 no . . H21 H26 3.5511 no . . H22 H24 3.5541 no . . H22 H25 3.5999 no . . H23 H24 3.1029 no . . H23 H25 2.6234 no . . S1 H2 3.5012 no . 1_545 S1 H12 3.5946 no . 3_555 S4 H3 3.5102 no . 1_565 S5 H6 3.5210 no . 6_545 S5 H15 3.4611 no . 7_555 S5 H16 3.6307 no . 7_555 S5 H19 3.5584 no . . S6 H5 3.5748 no . 1_565 S6 H5 3.2535 no . 6_555 S6 H15 3.2158 no . . S6 H19 3.1191 no . 7_555 S6 H21 3.4516 no . 6_555 S6 H24 3.6483 no . 6_555 S7 H1 3.0174 no . 2_564 S7 H2 3.2198 no . 2_554 S7 H3 3.3251 no . 4_554 S7 H4 3.0821 no . 4_564 S7 H14 3.0710 no . 4_564 O1 H1 2.6053 no . 2_564 O1 H2 2.1981 no . 2_554 O1 H9 3.4112 no . 4_564 O1 H12 3.0399 no . 4_564 O1 H14 2.6409 no . 4_564 O2 H1 3.6540 no . 2_564 O2 H2 3.3743 no . 2_554 O2 H3 2.1295 no . 4_554 O2 H4 2.5322 no . 4_564 O3 H1 2.6658 no . 2_564 O3 H4 2.6648 no . 4_564 O3 H7 2.9420 no . 1_565 O3 H13 2.5066 no . 1_565 O3 H14 2.9511 no . 4_564 O3 H25 3.5583 no . 4_564 O4 H11 2.7520 no . 1_565 O4 H13 3.5479 no . 1_565 O4 H20 2.9453 no . 1_565 O4 H23 2.7235 no . 4_564 O4 H26 2.8798 no . 1_565 O5 H5 2.3923 no . 6_555 O5 H6 2.4742 no . 6_545 O5 H17 3.6245 no . 1_545 N2 H5 3.0468 no . 6_555 N2 H6 3.4255 no . 6_545 C1 H4 3.5344 no . 3_555 C1 H12 2.8484 no . 3_555 C2 H3 3.5807 no . 3_555 C2 H9 3.4045 no . 3_565 C2 H10 3.6143 no . 3_565 C2 H12 3.6364 no . 3_555 C3 H4 3.5034 no . 2_555 C6 H1 3.6463 no . 3_555 C7 H15 3.2087 no . . C7 H15 3.3200 no . 7_555 C7 H19 3.2877 no . . C7 H19 3.1090 no . 7_555 C8 H6 3.3638 no . 6_545 C8 H15 3.3772 no . 6_545 C8 H17 3.4641 no . 6_545 C8 H21 3.5290 no . 6_545 C8 H22 3.2426 no . 6_545 C9 H5 3.1432 no . 6_555 C9 H15 3.4445 no . 6_545 C9 H17 3.2017 no . 6_545 C9 H22 3.6203 no . 6_545 C9 H24 3.1052 no . 6_555 C10 H14 3.2210 no . 4_564 C10 H23 3.5370 no . 4_564 C10 H25 3.6234 no . 4_554 C11 H2 3.5051 no . 3_565 C12 H1 3.3380 no . 3_555 C12 H10 3.2434 no . 1_545 C13 H23 3.4187 no . 4_564 C13 H26 3.5345 no . 1_565 C14 H26 3.5540 no . 1_565 C15 H8 3.2415 no . 4_565 C18 H5 3.2624 no . 6_555 C18 H6 3.1321 no . 6_555 C18 H20 3.5454 no . 1_565 C18 H26 3.5130 no . 1_565 C19 H21 3.1361 no . 4_554 C19 H23 3.6342 no . 4_554 C19 H24 3.5187 no . 4_554 C20 H5 3.5143 no . 6_555 C20 H8 3.3306 no . 4_565 C20 H16 3.2832 no . 4_565 C20 H18 3.5490 no . 4_555 C20 H20 3.4044 no . 4_555 C21 H6 3.6069 no . 6_545 C21 H17 3.2072 no . 1_545 C21 H18 3.2339 no . 4_555 C21 H22 3.4511 no . 1_545 H1 S7 3.0174 no . 2_544 H1 O1 2.6053 no . 2_544 H1 O2 3.6540 no . 2_544 H1 O3 2.6658 no . 2_544 H1 C6 3.6463 no . 3_555 H1 C12 3.3380 no . 3_555 H1 H4 3.4553 no . 3_555 H1 H7 3.5518 no . 2_554 H1 H11 3.6351 no . 3_555 H1 H12 2.3955 no . 3_555 H1 H14 3.5646 no . 3_555 H2 S1 3.5012 no . 1_565 H2 S7 3.2198 no . 2_554 H2 O1 2.1981 no . 2_554 H2 O2 3.3743 no . 2_554 H2 C11 3.5051 no . 3_565 H2 H3 3.5704 no . 3_555 H2 H7 3.5416 no . 2_554 H2 H9 2.9290 no . 3_565 H2 H10 3.2420 no . 3_565 H3 S4 3.5102 no . 1_545 H3 S7 3.3251 no . 4_555 H3 O2 2.1295 no . 4_555 H3 C2 3.5807 no . 3_555 H3 H2 3.5704 no . 3_555 H3 H7 3.4090 no . 4_555 H3 H9 3.2826 no . 4_555 H4 S7 3.0821 no . 4_565 H4 O2 2.5322 no . 4_565 H4 O3 2.6648 no . 4_565 H4 C1 3.5344 no . 3_555 H4 C3 3.5034 no . 2_555 H4 H1 3.4553 no . 3_555 H4 H7 3.5478 no . 4_555 H4 H13 3.6149 no . 4_555 H5 S6 3.5748 no . 1_545 H5 S6 3.2535 no . 6_545 H5 O5 2.3923 no . 6_545 H5 N2 3.0468 no . 6_545 H5 C9 3.1432 no . 6_545 H5 C18 3.2624 no . 6_545 H5 C20 3.5143 no . 6_545 H5 H6 3.1573 no . 6_545 H5 H15 2.7269 no . 6_545 H5 H17 3.0742 no . 6_545 H5 H21 3.2399 no . 6_545 H5 H22 3.0690 no . 6_545 H6 S5 3.5210 no . 6_555 H6 O5 2.4742 no . 6_555 H6 N2 3.4255 no . 6_555 H6 C8 3.3638 no . 6_555 H6 C18 3.1321 no . 6_545 H6 C21 3.6069 no . 6_555 H6 H5 3.1573 no . 6_555 H6 H15 2.8743 no . 6_545 H6 H16 3.6687 no . 6_545 H6 H17 2.5374 no . 6_545 H6 H24 2.8308 no . 6_555 H7 O3 2.9420 no . 1_545 H7 H1 3.5518 no . 2_554 H7 H2 3.5416 no . 2_554 H7 H3 3.4090 no . 4_554 H7 H4 3.5478 no . 4_554 H7 H25 3.2322 no . 4_554 H8 C15 3.2415 no . 4_564 H8 C20 3.3306 no . 4_564 H8 H14 2.6586 no . 4_564 H8 H22 3.3112 no . 4_564 H8 H23 2.6674 no . 4_564 H8 H25 3.0818 no . 4_554 H9 O1 3.4112 no . 4_565 H9 C2 3.4045 no . 3_565 H9 H2 2.9290 no . 3_565 H9 H3 3.2826 no . 4_554 H10 C2 3.6143 no . 3_565 H10 C12 3.2434 no . 1_565 H10 H2 3.2420 no . 3_565 H10 H11 3.1047 no . 1_565 H10 H12 3.1926 no . 1_565 H10 H13 2.8918 no . 1_565 H10 H23 3.5666 no . 4_564 H11 O4 2.7520 no . 1_545 H11 H1 3.6351 no . 3_555 H11 H10 3.1047 no . 1_545 H11 H23 3.6516 no . 4_554 H12 S1 3.5946 no . 3_555 H12 O1 3.0399 no . 4_565 H12 C1 2.8484 no . 3_555 H12 C2 3.6364 no . 3_555 H12 H1 2.3955 no . 3_555 H12 H10 3.1926 no . 1_545 H13 O3 2.5066 no . 1_545 H13 O4 3.5479 no . 1_545 H13 H4 3.6149 no . 4_554 H13 H10 2.8918 no . 1_545 H13 H25 3.2391 no . 4_554 H14 S7 3.0710 no . 4_565 H14 O1 2.6409 no . 4_565 H14 O3 2.9511 no . 4_565 H14 C10 3.2210 no . 4_565 H14 H1 3.5646 no . 3_555 H14 H8 2.6586 no . 4_565 H15 S5 3.4611 no . 7_555 H15 S6 3.2158 no . . H15 C7 3.2087 no . . H15 C7 3.3200 no . 7_555 H15 C8 3.3772 no . 6_555 H15 C9 3.4445 no . 6_555 H15 H5 2.7269 no . 6_555 H15 H6 2.8743 no . 6_555 H16 S5 3.6307 no . 7_555 H16 C20 3.2832 no . 4_564 H16 H6 3.6687 no . 6_555 H16 H19 3.5741 no . 1_565 H16 H20 3.0011 no . 1_565 H16 H21 2.9556 no . 4_564 H16 H22 3.2116 no . 4_564 H16 H23 3.1336 no . 4_564 H16 H26 3.6942 no . 1_565 H17 O5 3.6245 no . 1_565 H17 C8 3.4641 no . 6_555 H17 C9 3.2017 no . 6_555 H17 C21 3.2072 no . 1_565 H17 H5 3.0742 no . 6_555 H17 H6 2.5374 no . 6_555 H17 H20 3.1896 no . 1_565 H17 H24 2.8771 no . 1_565 H17 H26 2.6693 no . 1_565 H18 C20 3.5490 no . 4_554 H18 C21 3.2339 no . 4_554 H18 H21 2.9603 no . 4_554 H18 H22 3.2575 no . 4_564 H18 H23 3.4249 no . 4_554 H18 H24 2.7136 no . 4_554 H18 H25 2.9281 no . 4_554 H19 S5 3.5584 no . . H19 S6 3.1191 no . 7_555 H19 C7 3.2877 no . . H19 C7 3.1090 no . 7_555 H19 H16 3.5741 no . 1_545 H19 H21 3.0545 no . 4_554 H19 H24 3.6510 no . 4_554 H20 O4 2.9453 no . 1_545 H20 C18 3.5454 no . 1_545 H20 C20 3.4044 no . 4_554 H20 H16 3.0011 no . 1_545 H20 H17 3.1896 no . 1_545 H20 H21 2.8613 no . 4_554 H20 H23 3.0607 no . 4_554 H21 S6 3.4516 no . 6_545 H21 C8 3.5290 no . 6_555 H21 C19 3.1361 no . 4_555 H21 H5 3.2399 no . 6_555 H21 H16 2.9556 no . 4_565 H21 H18 2.9603 no . 4_555 H21 H19 3.0545 no . 4_555 H21 H20 2.8613 no . 4_555 H22 C8 3.2426 no . 6_555 H22 C9 3.6203 no . 6_555 H22 C21 3.4511 no . 1_565 H22 H5 3.0690 no . 6_555 H22 H8 3.3112 no . 4_565 H22 H16 3.2116 no . 4_565 H22 H18 3.2575 no . 4_565 H22 H24 2.8731 no . 1_565 H22 H25 3.4756 no . 1_565 H22 H26 3.4795 no . 1_565 H23 O4 2.7235 no . 4_565 H23 C10 3.5370 no . 4_565 H23 C13 3.4187 no . 4_565 H23 C19 3.6342 no . 4_555 H23 H8 2.6674 no . 4_565 H23 H10 3.5666 no . 4_565 H23 H11 3.6516 no . 4_555 H23 H16 3.1336 no . 4_565 H23 H18 3.4249 no . 4_555 H23 H20 3.0607 no . 4_555 H24 S6 3.6483 no . 6_545 H24 C9 3.1052 no . 6_545 H24 C19 3.5187 no . 4_555 H24 H6 2.8308 no . 6_545 H24 H17 2.8771 no . 1_545 H24 H18 2.7136 no . 4_555 H24 H19 3.6510 no . 4_555 H24 H22 2.8731 no . 1_545 H25 O3 3.5583 no . 4_565 H25 C10 3.6234 no . 4_555 H25 H7 3.2322 no . 4_555 H25 H8 3.0818 no . 4_555 H25 H13 3.2391 no . 4_555 H25 H18 2.9281 no . 4_555 H25 H22 3.4756 no . 1_545 H26 O4 2.8798 no . 1_545 H26 C13 3.5345 no . 1_545 H26 C14 3.5540 no . 1_545 H26 C18 3.5130 no . 1_545 H26 H16 3.6942 no . 1_545 H26 H17 2.6693 no . 1_545 H26 H22 3.4795 no . 1_545 #============================================================================== #============================================================================== # 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 #==============================================================================