# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2009 data_global _journal_coden_Cambridge 440 loop_ _publ_author_name 'Tsuyoshi Kawai' 'Shigekazu Kawai' 'Yuichiro Kutsunugi' 'Takuya Nakashima' _publ_contact_author_name 'Tsuyoshi Kawai' _publ_contact_author_email TKAWAI@MS.NAIST.JP _publ_section_title ; Photochromic properties of terarylen derivatives having pai-conjugation unit on their central aromatic ring ; # Attachment 'B823413B.cif' data__Yk-2 _database_code_depnum_ccdc_archive 'CCDC 720060' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C21 H15 N S3 ' _chemical_formula_moiety 'C21 H15 N S3 ' _chemical_formula_weight 377.54 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 24.7188(14) _cell_length_b 12.7989(9) _cell_length_c 13.7089(8) _cell_angle_alpha 90.0000 _cell_angle_beta 122.7144(14) _cell_angle_gamma 90.0000 _cell_volume 3649.1(4) _cell_formula_units_Z 8 _cell_measurement_reflns_used 14005 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 25.3 _cell_measurement_temperature 193.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.374 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1568.00 _exptl_absorpt_coefficient_mu 0.409 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.751 _exptl_absorpt_correction_T_max 0.980 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 28998 _diffrn_reflns_av_R_equivalents 0.091 _diffrn_reflns_theta_max 25.28 _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.28 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 16 #============================================================================== # 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 6600 _reflns_number_gt 2921 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0447 _refine_ls_wR_factor_ref 0.0401 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6600 _refine_ls_number_parameters 481 _refine_ls_goodness_of_fit_ref 0.955 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.9500\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.73 _refine_diff_density_min -0.76 _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 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; 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(1) S 0.16638(4) 0.54283(8) 0.21254(7) 0.0506(3) Uani 1.00 1 d . . . S(2) S 0.35102(4) 0.31217(8) 0.24551(8) 0.0569(3) Uani 1.00 1 d . . . S(3) S 0.10724(4) 0.09721(8) -0.04541(8) 0.0619(3) Uani 1.00 1 d . . . S(4) S 0.33847(4) 0.05985(8) 0.39642(7) 0.0481(3) Uani 1.00 1 d . . . S(5) S 0.14203(4) -0.16536(8) 0.10219(7) 0.0561(3) Uani 1.00 1 d . . . S(6) S 0.37877(4) -0.40409(8) 0.26351(7) 0.0630(3) Uani 1.00 1 d . . . N(1) N 0.06982(11) 0.4575(2) 0.03844(19) 0.0336(8) Uani 1.00 1 d . . . N(2) N 0.43040(10) -0.0403(2) 0.40502(19) 0.0354(8) Uani 1.00 1 d . . . C(1) C 0.08617(14) 0.5355(2) 0.1026(2) 0.0480(12) Uani 1.00 1 d . . . C(2) C 0.18023(14) 0.4247(2) 0.1668(2) 0.0354(10) Uani 1.00 1 d . . . C(3) C 0.12247(14) 0.3898(2) 0.0729(2) 0.0363(10) Uani 1.00 1 d . . . C(4) C 0.24571(14) 0.3835(2) 0.2186(2) 0.0376(10) Uani 1.00 1 d . . . C(5) C 0.27101(13) 0.3500(2) 0.1573(2) 0.0436(11) Uani 1.00 1 d . . . C(6) C 0.35253(14) 0.3417(2) 0.3682(2) 0.0468(11) Uani 1.00 1 d . . . C(7) C 0.40414(16) 0.3319(2) 0.4834(3) 0.0661(13) Uani 1.00 1 d . . . C(8) C 0.39467(17) 0.3555(3) 0.5712(3) 0.0690(14) Uani 1.00 1 d . . . C(9) C 0.33555(17) 0.3907(2) 0.5486(2) 0.0608(13) Uani 1.00 1 d . . . C(10) C 0.28293(14) 0.4012(2) 0.4344(2) 0.0471(11) Uani 1.00 1 d . . . C(11) C 0.29185(15) 0.3785(2) 0.3424(2) 0.0442(11) Uani 1.00 1 d . . . C(12) C 0.24000(13) 0.3428(2) 0.0285(2) 0.0551(12) Uani 1.00 1 d . . . C(13) C 0.11069(13) 0.2913(2) 0.0098(2) 0.0355(11) Uani 1.00 1 d . . . C(14) C 0.12972(14) 0.1944(2) 0.0575(2) 0.0428(11) Uani 1.00 1 d . . . C(15) C 0.07116(14) 0.1880(3) -0.1583(3) 0.0476(12) Uani 1.00 1 d . . . C(16) C 0.04147(15) 0.1679(3) -0.2787(3) 0.0581(14) Uani 1.00 1 d . . . C(17) C 0.01741(15) 0.2498(3) -0.3534(3) 0.0586(14) Uani 1.00 1 d . . . C(18) C 0.02174(14) 0.3523(3) -0.3134(2) 0.0553(13) Uani 1.00 1 d . . . C(19) C 0.05133(13) 0.3717(2) -0.1943(2) 0.0483(12) Uani 1.00 1 d . . . C(20) C 0.07620(14) 0.2892(2) -0.1161(2) 0.0386(11) Uani 1.00 1 d . . . C(21) C 0.16614(13) 0.1652(2) 0.1838(2) 0.0617(12) Uani 1.00 1 d . . . C(22) C 0.41730(14) 0.0448(2) 0.4372(2) 0.0436(11) Uani 1.00 1 d . . . C(23) C 0.32045(14) -0.0612(2) 0.3289(2) 0.0319(10) Uani 1.00 1 d . . . C(24) C 0.37501(14) -0.1035(2) 0.3434(2) 0.0360(10) Uani 1.00 1 d . . . C(25) C 0.25396(14) -0.0999(2) 0.2648(2) 0.0362(10) Uani 1.00 1 d . . . C(26) C 0.21983(14) -0.1244(2) 0.1511(2) 0.0391(10) Uani 1.00 1 d . . . C(27) C 0.15389(15) -0.1486(2) 0.2390(2) 0.0445(11) Uani 1.00 1 d . . . C(28) C 0.11021(15) -0.1652(2) 0.2725(3) 0.0611(13) Uani 1.00 1 d . . . C(29) C 0.13087(19) -0.1494(2) 0.3872(3) 0.0643(15) Uani 1.00 1 d . . . C(30) C 0.19356(18) -0.1173(2) 0.4663(3) 0.0577(13) Uani 1.00 1 d . . . C(31) C 0.23703(15) -0.1000(2) 0.4344(2) 0.0462(12) Uani 1.00 1 d . . . C(32) C 0.21805(14) -0.1131(2) 0.3196(2) 0.0359(10) Uani 1.00 1 d . . . C(33) C 0.24072(13) -0.1203(2) 0.0673(2) 0.0585(12) Uani 1.00 1 d . . . C(34) C 0.38246(13) -0.2064(2) 0.3031(2) 0.0389(10) Uani 1.00 1 d . . . C(35) C 0.36076(14) -0.2982(2) 0.3200(2) 0.0402(11) Uani 1.00 1 d . . . C(36) C 0.41628(14) -0.3255(3) 0.2141(2) 0.0502(12) Uani 1.00 1 d . . . C(37) C 0.44455(16) -0.3543(3) 0.1546(2) 0.0665(15) Uani 1.00 1 d . . . C(38) C 0.47216(17) -0.2789(4) 0.1236(3) 0.0681(15) Uani 1.00 1 d . . . C(39) C 0.47167(15) -0.1742(3) 0.1518(2) 0.0622(14) Uani 1.00 1 d . . . C(40) C 0.44388(13) -0.1434(2) 0.2115(2) 0.0450(11) Uani 1.00 1 d . . . C(41) C 0.41534(14) -0.2188(3) 0.2427(2) 0.0399(11) Uani 1.00 1 d . . . C(42) C 0.32645(13) -0.3183(2) 0.3802(2) 0.0529(11) Uani 1.00 1 d . . . H(1) H 0.0563 0.5880 0.0919 0.058 Uiso 1.00 1 c R . . H(2) H 0.4498 0.3070 0.5028 0.068 Uiso 1.00 1 c R . . H(3) H 0.4338 0.3463 0.6593 0.065 Uiso 1.00 1 c R . . H(4) H 0.3304 0.4103 0.6205 0.068 Uiso 1.00 1 c R . . H(5) H 0.2362 0.4262 0.4162 0.048 Uiso 1.00 1 c R . . H(6) H 0.2041 0.3923 -0.0100 0.072 Uiso 1.00 1 c R . . H(7) H 0.2239 0.2716 0.0027 0.072 Uiso 1.00 1 c R . . H(8) H 0.2717 0.3596 0.0089 0.073 Uiso 1.00 1 c R . . H(9) H 0.0381 0.0900 -0.3097 0.072 Uiso 1.00 1 c R . . H(10) H -0.0044 0.2365 -0.4410 0.069 Uiso 1.00 1 c R . . H(11) H 0.0027 0.4150 -0.3733 0.064 Uiso 1.00 1 c R . . H(12) H 0.0543 0.4411 -0.1673 0.055 Uiso 1.00 1 c R . . H(13) H 0.1525 0.0966 0.1923 0.073 Uiso 1.00 1 c R . . H(14) H 0.1575 0.2161 0.2261 0.073 Uiso 1.00 1 c R . . H(15) H 0.2119 0.1641 0.2144 0.073 Uiso 1.00 1 c R . . H(16) H 0.4527 0.1023 0.4860 0.052 Uiso 1.00 1 c R . . H(17) H 0.0656 -0.1880 0.2153 0.075 Uiso 1.00 1 c R . . H(18) H 0.0978 -0.1617 0.4155 0.090 Uiso 1.00 1 c R . . H(19) H 0.2078 -0.1065 0.5499 0.077 Uiso 1.00 1 c R . . H(20) H 0.2848 -0.0769 0.4973 0.060 Uiso 1.00 1 c R . . H(21) H 0.2523 -0.1914 0.0562 0.064 Uiso 1.00 1 c R . . H(22) H 0.2785 -0.0738 0.0979 0.064 Uiso 1.00 1 c R . . H(23) H 0.2051 -0.0929 -0.0078 0.064 Uiso 1.00 1 c R . . H(24) H 0.4451 -0.4360 0.1327 0.069 Uiso 1.00 1 c R . . H(25) H 0.4947 -0.3011 0.0768 0.079 Uiso 1.00 1 c R . . H(26) H 0.4930 -0.1172 0.1268 0.075 Uiso 1.00 1 c R . . H(27) H 0.4442 -0.0615 0.2337 0.054 Uiso 1.00 1 c R . . H(28) H 0.3373 -0.2641 0.4375 0.056 Uiso 1.00 1 c R . . H(29) H 0.3393 -0.3858 0.4183 0.057 Uiso 1.00 1 c R . . H(30) H 0.2804 -0.3180 0.3240 0.057 Uiso 1.00 1 c 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(1) 0.0448(5) 0.0490(7) 0.0516(5) -0.0012(5) 0.0219(4) -0.0034(5) S(2) 0.0360(5) 0.0499(7) 0.0791(6) 0.0026(5) 0.0274(5) 0.0013(5) S(3) 0.0572(6) 0.0386(7) 0.0898(7) 0.0012(5) 0.0396(5) -0.0053(6) S(4) 0.0402(5) 0.0429(7) 0.0636(5) -0.0025(4) 0.0297(4) -0.0053(5) S(5) 0.0340(5) 0.0596(8) 0.0580(5) -0.0067(5) 0.0139(4) 0.0052(5) S(6) 0.0582(6) 0.0409(7) 0.0642(6) 0.0018(5) 0.0162(5) -0.0090(5) N(1) 0.0193(14) 0.039(2) 0.0365(16) 0.0061(14) 0.0110(12) 0.0025(15) N(2) 0.0249(15) 0.036(2) 0.0441(16) -0.0071(15) 0.0181(13) -0.0033(15) C(1) 0.038(2) 0.048(2) 0.060(2) 0.015(2) 0.0276(19) 0.018(2) C(2) 0.0311(19) 0.030(2) 0.0411(19) 0.0073(17) 0.0170(16) 0.0031(17) C(3) 0.036(2) 0.034(2) 0.042(2) 0.0019(19) 0.0232(17) 0.0048(18) C(4) 0.030(2) 0.035(2) 0.038(2) -0.0007(17) 0.0123(17) 0.0036(17) C(5) 0.037(2) 0.038(2) 0.052(2) 0.0031(17) 0.0218(18) 0.0029(19) C(6) 0.0223(19) 0.033(2) 0.056(2) 0.0004(17) 0.0022(18) 0.0029(18) C(7) 0.040(2) 0.050(3) 0.079(2) 0.001(2) 0.013(2) 0.001(2) C(8) 0.049(2) 0.053(3) 0.060(2) 0.002(2) -0.000(2) 0.002(2) C(9) 0.071(2) 0.045(2) 0.055(2) 0.005(2) 0.027(2) 0.001(2) C(10) 0.037(2) 0.040(2) 0.042(2) -0.0006(19) 0.0071(19) 0.0071(19) C(11) 0.039(2) 0.033(2) 0.053(2) -0.0047(18) 0.020(2) 0.0021(19) C(12) 0.051(2) 0.058(3) 0.073(2) 0.007(2) 0.0438(18) 0.007(2) C(13) 0.0281(18) 0.028(2) 0.050(2) 0.0021(17) 0.0205(17) -0.0006(19) C(14) 0.0301(19) 0.045(2) 0.055(2) 0.0032(19) 0.0236(17) -0.001(2) C(15) 0.035(2) 0.042(2) 0.068(2) 0.0040(19) 0.0293(19) 0.002(2) C(16) 0.043(2) 0.063(3) 0.074(2) -0.009(2) 0.036(2) -0.027(2) C(17) 0.043(2) 0.073(3) 0.056(2) -0.003(2) 0.024(2) -0.011(2) C(18) 0.039(2) 0.073(3) 0.046(2) 0.002(2) 0.0185(18) -0.003(2) C(19) 0.041(2) 0.050(2) 0.046(2) 0.0020(19) 0.0185(18) -0.004(2) C(20) 0.0323(19) 0.031(2) 0.051(2) -0.0007(18) 0.0215(18) -0.002(2) C(21) 0.049(2) 0.046(2) 0.087(2) 0.005(2) 0.035(2) 0.016(2) C(22) 0.032(2) 0.040(2) 0.057(2) -0.0113(18) 0.0226(17) -0.002(2) C(23) 0.0286(18) 0.029(2) 0.0392(18) -0.0053(17) 0.0192(16) -0.0046(16) C(24) 0.033(2) 0.041(2) 0.0407(19) -0.0049(19) 0.0243(17) -0.0003(18) C(25) 0.0339(19) 0.032(2) 0.049(2) 0.0016(17) 0.0269(18) 0.0026(18) C(26) 0.0338(19) 0.044(2) 0.040(2) -0.0053(17) 0.0201(17) 0.0021(18) C(27) 0.043(2) 0.038(2) 0.055(2) 0.0065(19) 0.0283(19) 0.0109(18) C(28) 0.037(2) 0.049(2) 0.102(3) -0.000(2) 0.040(2) 0.014(2) C(29) 0.073(3) 0.056(3) 0.096(3) 0.005(2) 0.068(2) 0.007(2) C(30) 0.066(2) 0.058(2) 0.068(2) -0.008(2) 0.048(2) -0.006(2) C(31) 0.050(2) 0.039(2) 0.062(2) -0.0032(19) 0.038(2) -0.002(2) C(32) 0.0271(19) 0.029(2) 0.049(2) 0.0027(17) 0.0186(17) 0.0060(18) C(33) 0.051(2) 0.062(3) 0.047(2) -0.009(2) 0.0153(18) 0.005(2) C(34) 0.0262(19) 0.036(2) 0.041(2) -0.0026(18) 0.0087(16) -0.0046(19) C(35) 0.035(2) 0.035(2) 0.044(2) -0.0010(19) 0.0163(17) -0.0056(19) C(36) 0.037(2) 0.057(3) 0.041(2) 0.011(2) 0.0108(17) -0.003(2) C(37) 0.045(2) 0.078(3) 0.050(2) 0.023(2) 0.009(2) -0.022(2) C(38) 0.041(2) 0.108(4) 0.049(2) 0.017(2) 0.0200(19) -0.016(2) C(39) 0.041(2) 0.096(4) 0.050(2) 0.007(2) 0.0247(18) 0.000(2) C(40) 0.0340(19) 0.061(3) 0.041(2) 0.004(2) 0.0206(17) -0.002(2) C(41) 0.0259(19) 0.048(3) 0.036(2) 0.0044(19) 0.0110(16) -0.004(2) C(42) 0.043(2) 0.040(2) 0.057(2) -0.0019(19) 0.0155(19) 0.0046(19) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # 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(1) C(1) 1.727(2) yes . . S(1) C(2) 1.740(3) yes . . S(2) C(5) 1.739(2) yes . . S(2) C(6) 1.704(4) yes . . S(3) C(14) 1.732(3) yes . . S(3) C(15) 1.747(3) yes . . S(4) C(22) 1.723(3) yes . . S(4) C(23) 1.735(3) yes . . S(5) C(26) 1.740(3) yes . . S(5) C(27) 1.748(3) yes . . S(6) C(35) 1.733(4) yes . . S(6) C(36) 1.734(4) yes . . N(1) C(1) 1.244(4) yes . . N(1) C(3) 1.415(4) yes . . N(2) C(22) 1.281(4) yes . . N(2) C(24) 1.411(3) yes . . C(2) C(3) 1.381(3) yes . . C(2) C(4) 1.470(4) yes . . C(3) C(13) 1.467(4) yes . . C(4) C(5) 1.360(5) yes . . C(4) C(11) 1.447(4) yes . . C(5) C(12) 1.500(4) yes . . C(6) C(7) 1.400(4) yes . . C(6) C(11) 1.423(5) yes . . C(7) C(8) 1.378(7) yes . . C(8) C(9) 1.394(6) yes . . C(9) C(10) 1.400(3) yes . . C(10) C(11) 1.422(6) yes . . C(13) C(14) 1.362(4) yes . . C(13) C(20) 1.453(4) yes . . C(14) C(21) 1.504(4) yes . . C(15) C(16) 1.421(5) yes . . C(15) C(20) 1.396(5) yes . . C(16) C(17) 1.358(5) yes . . C(17) C(18) 1.403(6) yes . . C(18) C(19) 1.403(4) yes . . C(19) C(20) 1.390(4) yes . . C(23) C(24) 1.364(5) yes . . C(23) C(25) 1.469(4) yes . . C(24) C(34) 1.477(5) yes . . C(25) C(26) 1.349(4) yes . . C(25) C(32) 1.449(6) yes . . C(26) C(33) 1.493(5) yes . . C(27) C(28) 1.399(6) yes . . C(27) C(32) 1.431(3) yes . . C(28) C(29) 1.381(6) yes . . C(29) C(30) 1.389(4) yes . . C(30) C(31) 1.380(6) yes . . C(31) C(32) 1.388(5) yes . . C(34) C(35) 1.362(5) yes . . C(34) C(41) 1.449(5) yes . . C(35) C(42) 1.492(5) yes . . C(36) C(37) 1.380(6) yes . . C(36) C(41) 1.424(5) yes . . C(37) C(38) 1.375(7) yes . . C(38) C(39) 1.397(7) yes . . C(39) C(40) 1.380(6) yes . . C(40) C(41) 1.392(5) yes . . C(1) H(1) 0.950 no . . C(7) H(2) 1.060 no . . C(8) H(3) 1.070 no . . C(9) H(4) 1.090 no . . C(10) H(5) 1.090 no . . C(12) H(6) 0.980 no . . C(12) H(7) 0.980 no . . C(12) H(8) 0.980 no . . C(16) H(9) 1.070 no . . C(17) H(10) 1.030 no . . C(18) H(11) 1.060 no . . C(19) H(12) 0.950 no . . C(21) H(13) 0.970 no . . C(21) H(14) 0.970 no . . C(21) H(15) 0.970 no . . C(22) H(16) 1.060 no . . C(28) H(17) 0.990 no . . C(29) H(18) 1.090 no . . C(30) H(19) 1.010 no . . C(31) H(20) 1.060 no . . C(33) H(21) 0.990 no . . C(33) H(22) 0.990 no . . C(33) H(23) 0.990 no . . C(37) H(24) 1.090 no . . C(38) H(25) 1.090 no . . C(39) H(26) 1.060 no . . C(40) H(27) 1.090 no . . C(42) H(28) 0.970 no . . C(42) H(29) 0.970 no . . C(42) H(30) 0.970 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 C(1) S(1) C(2) 89.71(15) yes . . . C(5) S(2) C(6) 91.98(17) yes . . . C(14) S(3) C(15) 91.67(17) yes . . . C(22) S(4) C(23) 89.55(16) yes . . . C(26) S(5) C(27) 92.28(17) yes . . . C(35) S(6) C(36) 92.37(19) yes . . . C(1) N(1) C(3) 111.5(2) yes . . . C(22) N(2) C(24) 110.4(2) yes . . . S(1) C(1) N(1) 116.2(2) yes . . . S(1) C(2) C(3) 108.1(2) yes . . . S(1) C(2) C(4) 121.16(19) yes . . . C(3) C(2) C(4) 130.4(3) yes . . . N(1) C(3) C(2) 114.5(2) yes . . . N(1) C(3) C(13) 118.4(2) yes . . . C(2) C(3) C(13) 127.1(2) yes . . . C(2) C(4) C(5) 124.7(2) yes . . . C(2) C(4) C(11) 123.1(3) yes . . . C(5) C(4) C(11) 112.1(2) yes . . . S(2) C(5) C(4) 112.8(2) yes . . . S(2) C(5) C(12) 117.8(2) yes . . . C(4) C(5) C(12) 129.3(2) yes . . . S(2) C(6) C(7) 127.9(3) yes . . . S(2) C(6) C(11) 111.8(2) yes . . . C(7) C(6) C(11) 120.3(3) yes . . . C(6) C(7) C(8) 119.0(3) yes . . . C(7) C(8) C(9) 121.9(3) yes . . . C(8) C(9) C(10) 120.6(4) yes . . . C(9) C(10) C(11) 118.4(3) yes . . . C(4) C(11) C(6) 111.3(3) yes . . . C(4) C(11) C(10) 129.0(3) yes . . . C(6) C(11) C(10) 119.7(2) yes . . . C(3) C(13) C(14) 126.3(3) yes . . . C(3) C(13) C(20) 121.2(3) yes . . . C(14) C(13) C(20) 112.5(3) yes . . . S(3) C(14) C(13) 112.8(2) yes . . . S(3) C(14) C(21) 119.2(2) yes . . . C(13) C(14) C(21) 128.0(3) yes . . . S(3) C(15) C(16) 127.2(3) yes . . . S(3) C(15) C(20) 111.2(2) yes . . . C(16) C(15) C(20) 121.6(3) yes . . . C(15) C(16) C(17) 118.5(3) yes . . . C(16) C(17) C(18) 121.1(3) yes . . . C(17) C(18) C(19) 120.2(3) yes . . . C(18) C(19) C(20) 119.9(3) yes . . . C(13) C(20) C(15) 111.9(3) yes . . . C(13) C(20) C(19) 129.3(3) yes . . . C(15) C(20) C(19) 118.8(3) yes . . . S(4) C(22) N(2) 115.8(2) yes . . . S(4) C(23) C(24) 109.1(2) yes . . . S(4) C(23) C(25) 120.1(2) yes . . . C(24) C(23) C(25) 130.7(2) yes . . . N(2) C(24) C(23) 115.0(3) yes . . . N(2) C(24) C(34) 117.2(2) yes . . . C(23) C(24) C(34) 127.7(2) yes . . . C(23) C(25) C(26) 124.6(3) yes . . . C(23) C(25) C(32) 122.0(2) yes . . . C(26) C(25) C(32) 113.3(2) yes . . . S(5) C(26) C(25) 112.7(3) yes . . . S(5) C(26) C(33) 118.92(19) yes . . . C(25) C(26) C(33) 128.4(3) yes . . . S(5) C(27) C(28) 128.4(2) yes . . . S(5) C(27) C(32) 109.9(3) yes . . . C(28) C(27) C(32) 121.6(3) yes . . . C(27) C(28) C(29) 118.4(3) yes . . . C(28) C(29) C(30) 120.2(5) yes . . . C(29) C(30) C(31) 122.0(4) yes . . . C(30) C(31) C(32) 119.8(2) yes . . . C(25) C(32) C(27) 111.7(3) yes . . . C(25) C(32) C(31) 130.3(2) yes . . . C(27) C(32) C(31) 117.9(3) yes . . . C(24) C(34) C(35) 124.4(3) yes . . . C(24) C(34) C(41) 122.2(3) yes . . . C(35) C(34) C(41) 113.3(3) yes . . . S(6) C(35) C(34) 112.3(3) yes . . . S(6) C(35) C(42) 118.2(2) yes . . . C(34) C(35) C(42) 129.5(3) yes . . . S(6) C(36) C(37) 128.6(3) yes . . . S(6) C(36) C(41) 110.9(3) yes . . . C(37) C(36) C(41) 120.4(3) yes . . . C(36) C(37) C(38) 119.3(4) yes . . . C(37) C(38) C(39) 120.5(4) yes . . . C(38) C(39) C(40) 121.3(4) yes . . . C(39) C(40) C(41) 118.8(3) yes . . . C(34) C(41) C(36) 111.1(3) yes . . . C(34) C(41) C(40) 129.3(3) yes . . . C(36) C(41) C(40) 119.6(3) yes . . . S(1) C(1) H(1) 121.8 no . . . N(1) C(1) H(1) 122.0 no . . . C(6) C(7) H(2) 120.5 no . . . C(8) C(7) H(2) 120.5 no . . . C(7) C(8) H(3) 119.0 no . . . C(9) C(8) H(3) 119.1 no . . . C(8) C(9) H(4) 119.6 no . . . C(10) C(9) H(4) 119.8 no . . . C(9) C(10) H(5) 120.9 no . . . C(11) C(10) H(5) 120.7 no . . . C(5) C(12) H(6) 109.4 no . . . C(5) C(12) H(7) 109.5 no . . . C(5) C(12) H(8) 109.5 no . . . H(6) C(12) H(7) 109.5 no . . . H(6) C(12) H(8) 109.5 no . . . H(7) C(12) H(8) 109.5 no . . . C(15) C(16) H(9) 120.7 no . . . C(17) C(16) H(9) 120.8 no . . . C(16) C(17) H(10) 119.4 no . . . C(18) C(17) H(10) 119.5 no . . . C(17) C(18) H(11) 119.8 no . . . C(19) C(18) H(11) 120.1 no . . . C(18) C(19) H(12) 120.0 no . . . C(20) C(19) H(12) 120.1 no . . . C(14) C(21) H(13) 109.4 no . . . C(14) C(21) H(14) 109.4 no . . . C(14) C(21) H(15) 109.5 no . . . H(13) C(21) H(14) 109.5 no . . . H(13) C(21) H(15) 109.5 no . . . H(14) C(21) H(15) 109.5 no . . . S(4) C(22) H(16) 122.1 no . . . N(2) C(22) H(16) 122.1 no . . . C(27) C(28) H(17) 120.8 no . . . C(29) C(28) H(17) 120.9 no . . . C(28) C(29) H(18) 119.8 no . . . C(30) C(29) H(18) 120.0 no . . . C(29) C(30) H(19) 119.0 no . . . C(31) C(30) H(19) 119.0 no . . . C(30) C(31) H(20) 120.2 no . . . C(32) C(31) H(20) 120.1 no . . . C(26) C(33) H(21) 109.6 no . . . C(26) C(33) H(22) 109.6 no . . . C(26) C(33) H(23) 109.3 no . . . H(21) C(33) H(22) 109.5 no . . . H(21) C(33) H(23) 109.5 no . . . H(22) C(33) H(23) 109.5 no . . . C(36) C(37) H(24) 120.3 no . . . C(38) C(37) H(24) 120.4 no . . . C(37) C(38) H(25) 119.7 no . . . C(39) C(38) H(25) 119.8 no . . . C(38) C(39) H(26) 119.4 no . . . C(40) C(39) H(26) 119.3 no . . . C(39) C(40) H(27) 120.7 no . . . C(41) C(40) H(27) 120.6 no . . . C(35) C(42) H(28) 109.4 no . . . C(35) C(42) H(29) 109.5 no . . . C(35) C(42) H(30) 109.5 no . . . H(28) C(42) H(29) 109.5 no . . . H(28) C(42) H(30) 109.5 no . . . H(29) C(42) H(30) 109.5 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 C(1) S(1) C(2) C(3) -0.6(3) ? . . . . C(1) S(1) C(2) C(4) 173.4(3) ? . . . . C(2) S(1) C(1) N(1) -0.2(3) ? . . . . C(5) S(2) C(6) C(7) -179.9(2) ? . . . . C(5) S(2) C(6) C(11) 1.1(2) ? . . . . C(6) S(2) C(5) C(4) -0.4(2) ? . . . . C(6) S(2) C(5) C(12) 179.1(2) ? . . . . C(14) S(3) C(15) C(16) 177.5(3) ? . . . . C(14) S(3) C(15) C(20) -0.7(3) ? . . . . C(15) S(3) C(14) C(13) 0.4(3) ? . . . . C(15) S(3) C(14) C(21) -179.7(3) ? . . . . C(22) S(4) C(23) C(24) 0.6(2) ? . . . . C(22) S(4) C(23) C(25) -177.0(2) ? . . . . C(23) S(4) C(22) N(2) 0.2(2) ? . . . . C(26) S(5) C(27) C(28) 179.1(3) ? . . . . C(26) S(5) C(27) C(32) -0.8(2) ? . . . . C(27) S(5) C(26) C(25) 0.5(2) ? . . . . C(27) S(5) C(26) C(33) -179.5(2) ? . . . . C(35) S(6) C(36) C(37) -179.2(2) ? . . . . C(35) S(6) C(36) C(41) 0.71(19) ? . . . . C(36) S(6) C(35) C(34) -0.34(19) ? . . . . C(36) S(6) C(35) C(42) -179.06(18) ? . . . . C(1) N(1) C(3) C(2) -1.5(4) ? . . . . C(1) N(1) C(3) C(13) 176.9(3) ? . . . . C(3) N(1) C(1) S(1) 1.0(4) ? . . . . C(22) N(2) C(24) C(23) 1.5(4) ? . . . . C(22) N(2) C(24) C(34) -178.2(3) ? . . . . C(24) N(2) C(22) S(4) -0.9(3) ? . . . . S(1) C(2) C(3) N(1) 1.3(4) ? . . . . S(1) C(2) C(3) C(13) -177.0(3) ? . . . . S(1) C(2) C(4) C(5) -129.5(3) ? . . . . S(1) C(2) C(4) C(11) 47.7(4) ? . . . . C(3) C(2) C(4) C(5) 43.0(5) ? . . . . C(3) C(2) C(4) C(11) -139.8(4) ? . . . . C(4) C(2) C(3) N(1) -172.0(3) ? . . . . C(4) C(2) C(3) C(13) 9.7(6) ? . . . . N(1) C(3) C(13) C(14) -129.7(3) ? . . . . N(1) C(3) C(13) C(20) 50.8(5) ? . . . . C(2) C(3) C(13) C(14) 48.5(6) ? . . . . C(2) C(3) C(13) C(20) -131.0(4) ? . . . . C(2) C(4) C(5) S(2) 177.0(2) ? . . . . C(2) C(4) C(5) C(12) -2.5(5) ? . . . . C(2) C(4) C(11) C(6) -176.2(3) ? . . . . C(2) C(4) C(11) C(10) 6.2(5) ? . . . . C(5) C(4) C(11) C(6) 1.2(4) ? . . . . C(5) C(4) C(11) C(10) -176.3(3) ? . . . . C(11) C(4) C(5) S(2) -0.4(3) ? . . . . C(11) C(4) C(5) C(12) -179.9(2) ? . . . . S(2) C(6) C(7) C(8) -176.9(2) ? . . . . S(2) C(6) C(11) C(4) -1.5(3) ? . . . . S(2) C(6) C(11) C(10) 176.3(2) ? . . . . C(7) C(6) C(11) C(4) 179.4(3) ? . . . . C(7) C(6) C(11) C(10) -2.7(5) ? . . . . C(11) C(6) C(7) C(8) 2.0(5) ? . . . . C(6) C(7) C(8) C(9) -1.3(5) ? . . . . C(7) C(8) C(9) C(10) 1.4(5) ? . . . . C(8) C(9) C(10) C(11) -2.1(5) ? . . . . C(9) C(10) C(11) C(4) -179.8(3) ? . . . . C(9) C(10) C(11) C(6) 2.8(4) ? . . . . C(3) C(13) C(14) S(3) -179.6(3) ? . . . . C(3) C(13) C(14) C(21) 0.6(6) ? . . . . C(3) C(13) C(20) C(15) 179.1(3) ? . . . . C(3) C(13) C(20) C(19) 1.8(6) ? . . . . C(14) C(13) C(20) C(15) -0.5(4) ? . . . . C(14) C(13) C(20) C(19) -177.8(3) ? . . . . C(20) C(13) C(14) S(3) -0.1(3) ? . . . . C(20) C(13) C(14) C(21) -179.9(3) ? . . . . S(3) C(15) C(16) C(17) -178.3(3) ? . . . . S(3) C(15) C(20) C(13) 0.8(4) ? . . . . S(3) C(15) C(20) C(19) 178.4(2) ? . . . . C(16) C(15) C(20) C(13) -177.5(3) ? . . . . C(16) C(15) C(20) C(19) 0.1(4) ? . . . . C(20) C(15) C(16) C(17) -0.2(5) ? . . . . C(15) C(16) C(17) C(18) 0.2(4) ? . . . . C(16) C(17) C(18) C(19) 0.1(4) ? . . . . C(17) C(18) C(19) C(20) -0.2(4) ? . . . . C(18) C(19) C(20) C(13) 177.3(3) ? . . . . C(18) C(19) C(20) C(15) 0.1(4) ? . . . . S(4) C(23) C(24) N(2) -1.3(3) ? . . . . S(4) C(23) C(24) C(34) 178.3(2) ? . . . . S(4) C(23) C(25) C(26) 120.3(3) ? . . . . S(4) C(23) C(25) C(32) -58.2(3) ? . . . . C(24) C(23) C(25) C(26) -56.8(5) ? . . . . C(24) C(23) C(25) C(32) 124.7(4) ? . . . . C(25) C(23) C(24) N(2) 176.0(3) ? . . . . C(25) C(23) C(24) C(34) -4.4(6) ? . . . . N(2) C(24) C(34) C(35) 130.6(3) ? . . . . N(2) C(24) C(34) C(41) -48.2(3) ? . . . . C(23) C(24) C(34) C(35) -49.0(4) ? . . . . C(23) C(24) C(34) C(41) 132.2(3) ? . . . . C(23) C(25) C(26) S(5) -178.8(2) ? . . . . C(23) C(25) C(26) C(33) 1.3(5) ? . . . . C(23) C(25) C(32) C(27) 178.2(2) ? . . . . C(23) C(25) C(32) C(31) -4.1(5) ? . . . . C(26) C(25) C(32) C(27) -0.5(3) ? . . . . C(26) C(25) C(32) C(31) 177.2(3) ? . . . . C(32) C(25) C(26) S(5) -0.1(2) ? . . . . C(32) C(25) C(26) C(33) 179.9(2) ? . . . . S(5) C(27) C(28) C(29) 178.3(2) ? . . . . S(5) C(27) C(32) C(25) 0.9(3) ? . . . . S(5) C(27) C(32) C(31) -177.2(2) ? . . . . C(28) C(27) C(32) C(25) -179.0(2) ? . . . . C(28) C(27) C(32) C(31) 2.9(4) ? . . . . C(32) C(27) C(28) C(29) -1.8(4) ? . . . . C(27) C(28) C(29) C(30) 0.3(4) ? . . . . C(28) C(29) C(30) C(31) 0.1(4) ? . . . . C(29) C(30) C(31) C(32) 1.1(5) ? . . . . C(30) C(31) C(32) C(25) 179.9(2) ? . . . . C(30) C(31) C(32) C(27) -2.5(4) ? . . . . C(24) C(34) C(35) S(6) -179.02(18) ? . . . . C(24) C(34) C(35) C(42) -0.5(3) ? . . . . C(24) C(34) C(41) C(36) 179.6(2) ? . . . . C(24) C(34) C(41) C(40) -0.6(3) ? . . . . C(35) C(34) C(41) C(36) 0.6(2) ? . . . . C(35) C(34) C(41) C(40) -179.5(2) ? . . . . C(41) C(34) C(35) S(6) -0.1(2) ? . . . . C(41) C(34) C(35) C(42) 178.4(2) ? . . . . S(6) C(36) C(37) C(38) -179.7(2) ? . . . . S(6) C(36) C(41) C(34) -0.9(2) ? . . . . S(6) C(36) C(41) C(40) 179.25(18) ? . . . . C(37) C(36) C(41) C(34) 179.1(2) ? . . . . C(37) C(36) C(41) C(40) -0.8(3) ? . . . . C(41) C(36) C(37) C(38) 0.4(3) ? . . . . C(36) C(37) C(38) C(39) -0.1(3) ? . . . . C(37) C(38) C(39) C(40) 0.2(4) ? . . . . C(38) C(39) C(40) C(41) -0.7(3) ? . . . . C(39) C(40) C(41) C(34) -178.9(2) ? . . . . C(39) C(40) C(41) C(36) 1.0(3) ? . . . . 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 N(1) N(1) 3.205(3) ? . 3_565 N(1) C(1) 3.249(3) ? . 3_565 N(1) C(16) 3.355(5) ? . 4_555 N(2) N(2) 3.163(2) ? . 3_656 N(2) C(22) 3.171(3) ? . 3_656 N(2) C(37) 3.515(5) ? . 4_545 N(2) C(38) 3.472(5) ? . 4_545 C(1) N(1) 3.249(3) ? . 3_565 C(1) C(16) 3.548(6) ? . 4_555 C(12) C(31) 3.522(4) ? . 4_554 C(16) N(1) 3.355(5) ? . 4_554 C(16) C(1) 3.548(6) ? . 4_554 C(17) C(21) 3.596(5) ? . 4_554 C(18) C(21) 3.598(5) ? . 4_554 C(21) C(17) 3.596(5) ? . 4_555 C(21) C(18) 3.598(5) ? . 4_555 C(22) N(2) 3.171(3) ? . 3_656 C(24) C(38) 3.580(4) ? . 4_545 C(30) C(33) 3.580(4) ? . 4_545 C(31) C(12) 3.522(4) ? . 4_555 C(33) C(30) 3.580(4) ? . 4_544 C(37) N(2) 3.515(5) ? . 4_544 C(38) N(2) 3.472(5) ? . 4_544 C(38) C(24) 3.580(4) ? . 4_544 C(38) C(42) 3.559(4) ? . 4_544 C(39) C(42) 3.509(3) ? . 4_544 C(42) C(38) 3.559(4) ? . 4_545 C(42) C(39) 3.509(3) ? . 4_545 S(1) H(9) 3.464 ? . 4_555 S(1) H(19) 3.024 ? . 4_554 S(1) H(23) 3.472 ? . 4_555 S(1) H(30) 2.966 ? . 1_565 S(2) H(3) 3.509 ? . 4_554 S(2) H(4) 3.219 ? . 4_554 S(2) H(25) 3.541 ? . 2_655 S(2) H(26) 3.384 ? . 2_655 S(3) H(5) 3.513 ? . 4_554 S(3) H(11) 3.285 ? . 2_544 S(3) H(23) 3.269 ? . . S(4) H(8) 2.986 ? . 4_555 S(4) H(15) 3.059 ? . . S(4) H(24) 3.274 ? . 4_545 S(5) H(10) 3.148 ? . 2_544 S(5) H(11) 3.402 ? . 2_544 S(5) H(13) 3.533 ? . . S(5) H(18) 3.102 ? . 4_544 S(5) H(19) 3.597 ? . 4_544 S(6) H(20) 3.100 ? . 4_544 N(1) H(1) 2.688 ? . 3_565 N(1) H(9) 3.283 ? . 2_554 N(1) H(9) 2.662 ? . 4_555 N(1) H(10) 3.189 ? . 4_555 N(1) H(18) 3.377 ? . 4_554 N(2) H(16) 2.557 ? . 3_656 N(2) H(24) 2.956 ? . 4_545 N(2) H(25) 3.517 ? . 2_655 N(2) H(25) 2.854 ? . 4_545 C(1) H(1) 3.443 ? . 3_565 C(1) H(9) 3.565 ? . 2_554 C(1) H(9) 2.642 ? . 4_555 C(1) H(10) 3.283 ? . 2_554 C(1) H(18) 3.173 ? . 4_554 C(1) H(19) 3.568 ? . 4_554 C(2) H(19) 3.102 ? . 4_554 C(3) H(9) 3.262 ? . 4_555 C(3) H(10) 3.440 ? . 4_555 C(3) H(19) 3.599 ? . 4_554 C(4) H(19) 3.467 ? . 4_554 C(5) H(19) 3.591 ? . 4_554 C(7) H(16) 3.169 ? . . C(7) H(25) 3.474 ? . 2_655 C(8) H(27) 3.235 ? . 4_555 C(9) H(7) 3.233 ? . 4_555 C(9) H(8) 3.482 ? . 4_555 C(9) H(22) 2.995 ? . 4_555 C(9) H(27) 3.327 ? . 4_555 C(9) H(29) 3.400 ? . 1_565 C(10) H(7) 3.061 ? . 4_555 C(10) H(8) 3.545 ? . 4_555 C(10) H(22) 3.192 ? . 4_555 C(10) H(23) 3.465 ? . 4_555 C(10) H(29) 3.124 ? . 1_565 C(11) H(29) 3.200 ? . 1_565 C(12) H(14) 3.575 ? . 4_554 C(12) H(19) 3.516 ? . 4_554 C(12) H(20) 3.301 ? . 4_554 C(13) H(10) 3.278 ? . 4_555 C(14) H(10) 3.441 ? . 4_555 C(15) H(14) 3.496 ? . 4_554 C(15) H(17) 3.031 ? . 3_555 C(16) H(12) 3.561 ? . 2_544 C(16) H(14) 3.198 ? . 4_554 C(16) H(17) 3.211 ? . 3_555 C(16) H(18) 2.897 ? . 3_555 C(17) H(1) 3.444 ? . 2_544 C(17) H(14) 3.047 ? . 4_554 C(17) H(17) 3.553 ? . 3_555 C(17) H(18) 2.736 ? . 3_555 C(18) H(13) 3.259 ? . 4_554 C(18) H(14) 3.217 ? . 4_554 C(18) H(18) 3.488 ? . 3_555 C(19) H(9) 3.581 ? . 2_554 C(19) H(14) 3.525 ? . 4_554 C(20) H(17) 3.265 ? . 3_555 C(22) H(2) 3.455 ? . . C(22) H(16) 3.363 ? . 3_656 C(22) H(24) 2.757 ? . 4_545 C(22) H(25) 3.019 ? . 2_655 C(23) H(4) 3.565 ? . 4_554 C(24) H(16) 3.582 ? . 3_656 C(24) H(24) 3.399 ? . 4_545 C(24) H(25) 3.201 ? . 4_545 C(25) H(13) 3.302 ? . . C(25) H(15) 3.494 ? . . C(26) H(13) 3.478 ? . . C(27) H(13) 3.199 ? . . C(28) H(12) 3.472 ? . 4_555 C(29) H(12) 3.118 ? . 4_555 C(29) H(21) 3.318 ? . 4_545 C(30) H(6) 2.894 ? . 4_555 C(30) H(21) 2.773 ? . 4_545 C(31) H(6) 2.997 ? . 4_555 C(31) H(8) 3.209 ? . 4_555 C(31) H(21) 3.062 ? . 4_545 C(32) H(13) 3.133 ? . . C(33) H(4) 3.304 ? . 4_554 C(33) H(5) 3.198 ? . 4_554 C(33) H(19) 3.569 ? . 4_544 C(34) H(25) 3.245 ? . 4_545 C(35) H(25) 3.518 ? . 4_545 C(36) H(2) 3.491 ? . 3_656 C(36) H(3) 3.141 ? . 3_656 C(36) H(20) 3.244 ? . 4_544 C(36) H(28) 3.393 ? . 4_544 C(37) H(3) 2.696 ? . 3_656 C(37) H(20) 3.438 ? . 4_544 C(37) H(27) 3.521 ? . 2_645 C(37) H(28) 3.107 ? . 4_544 C(38) H(2) 3.398 ? . 2_645 C(38) H(3) 2.743 ? . 3_656 C(38) H(16) 3.322 ? . 2_645 C(38) H(28) 2.955 ? . 4_544 C(39) H(2) 3.573 ? . 2_645 C(39) H(3) 3.237 ? . 3_656 C(39) H(28) 3.121 ? . 4_544 C(39) H(29) 3.197 ? . 4_544 C(40) H(16) 3.542 ? . 3_656 C(40) H(24) 3.579 ? . 2_655 C(40) H(28) 3.428 ? . 4_544 C(40) H(29) 3.427 ? . 4_544 C(41) H(2) 3.462 ? . 3_656 C(41) H(3) 3.600 ? . 3_656 C(41) H(28) 3.543 ? . 4_544 H(1) N(1) 2.688 ? . 3_565 H(1) C(1) 3.443 ? . 3_565 H(1) C(17) 3.444 ? . 2_554 H(1) H(1) 3.403 ? . 3_565 H(1) H(9) 3.264 ? . 2_554 H(1) H(9) 2.804 ? . 4_555 H(1) H(10) 2.583 ? . 2_554 H(1) H(12) 3.424 ? . 3_565 H(1) H(17) 3.274 ? . 1_565 H(1) H(18) 3.237 ? . 4_554 H(2) C(22) 3.455 ? . . H(2) C(36) 3.491 ? . 3_656 H(2) C(38) 3.398 ? . 2_655 H(2) C(39) 3.573 ? . 2_655 H(2) C(41) 3.462 ? . 3_656 H(2) H(16) 2.635 ? . . H(2) H(25) 2.571 ? . 2_655 H(2) H(26) 2.968 ? . 2_655 H(3) S(2) 3.509 ? . 4_555 H(3) C(36) 3.141 ? . 3_656 H(3) C(37) 2.696 ? . 3_656 H(3) C(38) 2.743 ? . 3_656 H(3) C(39) 3.237 ? . 3_656 H(3) C(41) 3.600 ? . 3_656 H(3) H(24) 3.031 ? . 3_656 H(3) H(25) 3.103 ? . 3_656 H(3) H(27) 2.901 ? . 4_555 H(4) S(2) 3.219 ? . 4_555 H(4) C(23) 3.565 ? . 4_555 H(4) C(33) 3.304 ? . 4_555 H(4) H(7) 3.219 ? . 4_555 H(4) H(22) 2.384 ? . 4_555 H(4) H(23) 3.501 ? . 4_555 H(4) H(27) 3.057 ? . 4_555 H(5) S(3) 3.513 ? . 4_555 H(5) C(33) 3.198 ? . 4_555 H(5) H(7) 2.880 ? . 4_555 H(5) H(22) 2.838 ? . 4_555 H(5) H(23) 2.664 ? . 4_555 H(5) H(29) 3.494 ? . 1_565 H(6) C(30) 2.894 ? . 4_554 H(6) C(31) 2.997 ? . 4_554 H(6) H(13) 3.560 ? . 4_554 H(6) H(14) 3.440 ? . 4_554 H(6) H(19) 2.850 ? . 4_554 H(6) H(20) 3.058 ? . 4_554 H(7) C(9) 3.233 ? . 4_554 H(7) C(10) 3.061 ? . 4_554 H(7) H(4) 3.219 ? . 4_554 H(7) H(5) 2.880 ? . 4_554 H(7) H(14) 3.220 ? . 4_554 H(8) S(4) 2.986 ? . 4_554 H(8) C(9) 3.482 ? . 4_554 H(8) C(10) 3.545 ? . 4_554 H(8) C(31) 3.209 ? . 4_554 H(8) H(14) 3.480 ? . 4_554 H(8) H(15) 3.481 ? . 4_554 H(8) H(20) 2.814 ? . 4_554 H(9) S(1) 3.464 ? . 4_554 H(9) N(1) 3.283 ? . 2_544 H(9) N(1) 2.662 ? . 4_554 H(9) C(1) 3.565 ? . 2_544 H(9) C(1) 2.642 ? . 4_554 H(9) C(3) 3.262 ? . 4_554 H(9) C(19) 3.581 ? . 2_544 H(9) H(1) 3.264 ? . 2_544 H(9) H(1) 2.804 ? . 4_554 H(9) H(12) 2.857 ? . 2_544 H(9) H(18) 2.993 ? . 3_555 H(10) S(5) 3.148 ? . 2_554 H(10) N(1) 3.189 ? . 4_554 H(10) C(1) 3.283 ? . 2_544 H(10) C(3) 3.440 ? . 4_554 H(10) C(13) 3.278 ? . 4_554 H(10) C(14) 3.441 ? . 4_554 H(10) H(1) 2.583 ? . 2_544 H(10) H(14) 3.422 ? . 4_554 H(10) H(17) 3.349 ? . 2_554 H(10) H(18) 2.691 ? . 3_555 H(11) S(3) 3.285 ? . 2_554 H(11) S(5) 3.402 ? . 2_554 H(11) H(13) 3.309 ? . 4_554 H(12) C(16) 3.561 ? . 2_554 H(12) C(28) 3.472 ? . 4_554 H(12) C(29) 3.118 ? . 4_554 H(12) H(1) 3.424 ? . 3_565 H(12) H(9) 2.857 ? . 2_554 H(12) H(18) 3.016 ? . 4_554 H(13) S(5) 3.533 ? . . H(13) C(18) 3.259 ? . 4_555 H(13) C(25) 3.302 ? . . H(13) C(26) 3.478 ? . . H(13) C(27) 3.199 ? . . H(13) C(32) 3.133 ? . . H(13) H(6) 3.560 ? . 4_555 H(13) H(11) 3.309 ? . 4_555 H(14) C(12) 3.575 ? . 4_555 H(14) C(15) 3.496 ? . 4_555 H(14) C(16) 3.198 ? . 4_555 H(14) C(17) 3.047 ? . 4_555 H(14) C(18) 3.217 ? . 4_555 H(14) C(19) 3.525 ? . 4_555 H(14) H(6) 3.440 ? . 4_555 H(14) H(7) 3.220 ? . 4_555 H(14) H(8) 3.480 ? . 4_555 H(14) H(10) 3.422 ? . 4_555 H(15) S(4) 3.059 ? . . H(15) C(25) 3.494 ? . . H(15) H(8) 3.481 ? . 4_555 H(16) N(2) 2.557 ? . 3_656 H(16) C(7) 3.169 ? . . H(16) C(22) 3.363 ? . 3_656 H(16) C(24) 3.582 ? . 3_656 H(16) C(38) 3.322 ? . 2_655 H(16) C(40) 3.542 ? . 3_656 H(16) H(2) 2.635 ? . . H(16) H(16) 3.390 ? . 3_656 H(16) H(24) 3.003 ? . 4_545 H(16) H(25) 2.274 ? . 2_655 H(16) H(27) 3.308 ? . 3_656 H(17) C(15) 3.031 ? . 3_555 H(17) C(16) 3.211 ? . 3_555 H(17) C(17) 3.553 ? . 3_555 H(17) C(20) 3.265 ? . 3_555 H(17) H(1) 3.274 ? . 1_545 H(17) H(10) 3.349 ? . 2_544 H(18) S(5) 3.102 ? . 4_545 H(18) N(1) 3.377 ? . 4_555 H(18) C(1) 3.173 ? . 4_555 H(18) C(16) 2.897 ? . 3_555 H(18) C(17) 2.736 ? . 3_555 H(18) C(18) 3.488 ? . 3_555 H(18) H(1) 3.237 ? . 4_555 H(18) H(9) 2.993 ? . 3_555 H(18) H(10) 2.691 ? . 3_555 H(18) H(12) 3.016 ? . 4_555 H(19) S(1) 3.024 ? . 4_555 H(19) S(5) 3.597 ? . 4_545 H(19) C(1) 3.568 ? . 4_555 H(19) C(2) 3.102 ? . 4_555 H(19) C(3) 3.599 ? . 4_555 H(19) C(4) 3.467 ? . 4_555 H(19) C(5) 3.591 ? . 4_555 H(19) C(12) 3.516 ? . 4_555 H(19) C(33) 3.569 ? . 4_545 H(19) H(6) 2.850 ? . 4_555 H(19) H(21) 2.794 ? . 4_545 H(19) H(30) 3.314 ? . 4_545 H(20) S(6) 3.100 ? . 4_545 H(20) C(12) 3.301 ? . 4_555 H(20) C(36) 3.244 ? . 4_545 H(20) C(37) 3.438 ? . 4_545 H(20) H(6) 3.058 ? . 4_555 H(20) H(8) 2.814 ? . 4_555 H(20) H(21) 3.286 ? . 4_545 H(20) H(24) 3.350 ? . 4_545 H(21) C(29) 3.318 ? . 4_544 H(21) C(30) 2.773 ? . 4_544 H(21) C(31) 3.062 ? . 4_544 H(21) H(19) 2.794 ? . 4_544 H(21) H(20) 3.286 ? . 4_544 H(21) H(28) 3.331 ? . 4_544 H(22) C(9) 2.995 ? . 4_554 H(22) C(10) 3.192 ? . 4_554 H(22) H(4) 2.384 ? . 4_554 H(22) H(5) 2.838 ? . 4_554 H(22) H(29) 3.547 ? . 4_544 H(23) S(1) 3.472 ? . 4_554 H(23) S(3) 3.269 ? . . H(23) C(10) 3.465 ? . 4_554 H(23) H(4) 3.501 ? . 4_554 H(23) H(5) 2.664 ? . 4_554 H(24) S(4) 3.274 ? . 4_544 H(24) N(2) 2.956 ? . 4_544 H(24) C(22) 2.757 ? . 4_544 H(24) C(24) 3.399 ? . 4_544 H(24) C(40) 3.579 ? . 2_645 H(24) H(3) 3.031 ? . 3_656 H(24) H(16) 3.003 ? . 4_544 H(24) H(20) 3.350 ? . 4_544 H(24) H(27) 2.831 ? . 2_645 H(25) S(2) 3.541 ? . 2_645 H(25) N(2) 3.517 ? . 2_645 H(25) N(2) 2.854 ? . 4_544 H(25) C(7) 3.474 ? . 2_645 H(25) C(22) 3.019 ? . 2_645 H(25) C(24) 3.201 ? . 4_544 H(25) C(34) 3.245 ? . 4_544 H(25) C(35) 3.518 ? . 4_544 H(25) H(2) 2.571 ? . 2_645 H(25) H(3) 3.103 ? . 3_656 H(25) H(16) 2.274 ? . 2_645 H(25) H(28) 3.382 ? . 4_544 H(26) S(2) 3.384 ? . 2_645 H(26) H(2) 2.968 ? . 2_645 H(26) H(29) 3.297 ? . 4_544 H(27) C(8) 3.235 ? . 4_554 H(27) C(9) 3.327 ? . 4_554 H(27) C(37) 3.521 ? . 2_655 H(27) H(3) 2.901 ? . 4_554 H(27) H(4) 3.057 ? . 4_554 H(27) H(16) 3.308 ? . 3_656 H(27) H(24) 2.831 ? . 2_655 H(28) C(36) 3.393 ? . 4_545 H(28) C(37) 3.107 ? . 4_545 H(28) C(38) 2.955 ? . 4_545 H(28) C(39) 3.121 ? . 4_545 H(28) C(40) 3.428 ? . 4_545 H(28) C(41) 3.543 ? . 4_545 H(28) H(21) 3.331 ? . 4_545 H(28) H(25) 3.382 ? . 4_545 H(29) C(9) 3.400 ? . 1_545 H(29) C(10) 3.124 ? . 1_545 H(29) C(11) 3.200 ? . 1_545 H(29) C(39) 3.197 ? . 4_545 H(29) C(40) 3.427 ? . 4_545 H(29) H(5) 3.494 ? . 1_545 H(29) H(22) 3.547 ? . 4_545 H(29) H(26) 3.297 ? . 4_545 H(30) S(1) 2.966 ? . 1_545 H(30) H(19) 3.314 ? . 4_544 #============================================================================== # 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 #==============================================================================