# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Takanori Suzuki' _publ_contact_author_email tak@sci.hokudai.ac.jp loop_ _publ_author_name 'Takanori Suzuki' 'Hitomi Tamaoki' 'Kazuhisa Wada' 'Ryo Katoono' 'Tatsuo Nehira' 'Hidetoshi Kawai' 'Kenshu Fujiwara' data_101022-2r _database_code_depnum_ccdc_archive 'CCDC 843534' #TrackingRef '7082_web_deposit_cif_file_0_TakanoriSuzuki_1315473895.CIFcompound2.cif' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C46 H48 N4 S ' _chemical_formula_moiety 'C46 H48 N4 S ' _chemical_formula_weight 688.97 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 18.602(6) _cell_length_b 8.575(3) _cell_length_c 23.460(8) _cell_angle_alpha 90.000 _cell_angle_beta 91.898(2) _cell_angle_gamma 90.000 _cell_volume 3740.0(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 3979 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 153.1 #------------------------------------------------------------------------------ _exptl_crystal_description Platelet _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.030 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.223 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.125 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_max 0.996 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.71 _diffrn_reflns_number 21125 _diffrn_reflns_av_R_equivalents 0.165 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.9935 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.9935 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 14 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). 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 6557 _reflns_number_gt 2531 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1363 _refine_ls_wR_factor_ref 0.2658 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 6553 _refine_ls_number_parameters 460 _refine_ls_goodness_of_fit_ref 1.228 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0033 _refine_diff_density_max 1.00 _refine_diff_density_min -0.87 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S 0.75506(10) 0.2020(2) 0.42458(9) 0.0460(6) Uani 1.00 d . . . N(1) N 0.6769(4) -0.2993(9) 0.2106(3) 0.067(2) Uani 1.00 d . . . N(2) N 0.4688(4) 0.5832(8) 0.3673(3) 0.066(2) Uani 1.00 d . . . N(3) N 0.8382(4) 0.0766(9) 0.7056(3) 0.075(3) Uani 1.00 d . . . N(4) N 1.0731(4) 0.4459(9) 0.3955(3) 0.076(3) Uani 1.00 d . . . C(1) C 0.7035(4) -0.1483(9) 0.4753(3) 0.047(2) Uani 1.00 d . . . C(2) C 0.6578(4) -0.0186(8) 0.4634(3) 0.041(2) Uani 1.00 d . . . C(3) C 0.5988(4) 0.0029(9) 0.4970(3) 0.053(3) Uani 1.00 d . . . C(4) C 0.5837(4) -0.099(1) 0.5409(3) 0.063(3) Uani 1.00 d . . . C(5) C 0.6263(4) -0.2263(10) 0.5512(3) 0.051(2) Uani 1.00 d . . . C(6) C 0.6856(4) -0.2507(9) 0.5187(3) 0.049(2) Uani 1.00 d . . . C(7) C 0.7674(4) -0.1844(8) 0.4429(3) 0.040(2) Uani 1.00 d . . . C(8) C 0.8292(4) -0.0857(8) 0.4355(3) 0.044(2) Uani 1.00 d . . . C(9) C 0.8894(4) -0.1446(9) 0.4095(3) 0.051(2) Uani 1.00 d . . . C(10) C 0.8934(4) -0.2971(9) 0.3911(3) 0.055(3) Uani 1.00 d . . . C(11) C 0.8340(5) -0.3916(9) 0.3959(3) 0.056(3) Uani 1.00 d . . . C(12) C 0.7729(4) -0.3404(9) 0.4224(3) 0.051(2) Uani 1.00 d . . . C(13) C 0.6724(3) 0.0809(8) 0.4110(3) 0.040(2) Uani 1.00 d . . . C(14) C 0.6763(4) -0.0213(9) 0.3582(3) 0.042(2) Uani 1.00 d . . . C(15) C 0.7222(4) 0.0065(9) 0.3146(3) 0.051(2) Uani 1.00 d . . . C(16) C 0.7232(4) -0.085(1) 0.2661(3) 0.054(3) Uani 1.00 d . . . C(17) C 0.6767(4) -0.208(1) 0.2588(3) 0.054(3) Uani 1.00 d . . . C(18) C 0.6301(4) -0.2369(10) 0.3015(4) 0.058(3) Uani 1.00 d . . . C(19) C 0.6303(4) -0.1477(9) 0.3503(3) 0.049(2) Uani 1.00 d . . . C(20) C 0.7288(5) -0.271(1) 0.1686(4) 0.081(3) Uani 1.00 d . . . C(21) C 0.6311(6) -0.434(1) 0.2057(4) 0.082(3) Uani 1.00 d . . . C(22) C 0.6165(4) 0.2142(8) 0.3996(3) 0.038(2) Uani 1.00 d . . . C(23) C 0.5742(4) 0.2228(9) 0.3498(3) 0.050(2) Uani 1.00 d . . . C(24) C 0.5258(4) 0.3412(9) 0.3392(3) 0.048(2) Uani 1.00 d . . . C(25) C 0.5178(4) 0.4634(10) 0.3778(3) 0.056(3) Uani 1.00 d . . . C(26) C 0.5598(4) 0.4574(9) 0.4281(3) 0.048(2) Uani 1.00 d . . . C(27) C 0.6079(4) 0.3381(10) 0.4374(3) 0.053(2) Uani 1.00 d . . . C(28) C 0.4257(5) 0.588(1) 0.3153(4) 0.071(3) Uani 1.00 d . . . C(29) C 0.4504(4) 0.689(1) 0.4110(4) 0.067(3) Uani 1.00 d . . . C(30) C 0.8272(4) 0.0803(8) 0.4592(3) 0.042(2) Uani 1.00 d . . . C(31) C 0.8222(4) 0.0766(8) 0.5255(3) 0.046(2) Uani 1.00 d . . . C(32) C 0.7774(4) 0.1696(9) 0.5569(3) 0.050(2) Uani 1.00 d . . . C(33) C 0.7819(4) 0.1688(9) 0.6162(3) 0.049(2) Uani 1.00 d . . . C(34) C 0.8323(5) 0.0783(9) 0.6453(3) 0.056(3) Uani 1.00 d . . . C(35) C 0.8760(4) -0.0160(10) 0.6143(3) 0.058(3) Uani 1.00 d . . . C(36) C 0.8720(4) -0.0188(9) 0.5547(3) 0.053(3) Uani 1.00 d . . . C(37) C 0.7976(5) 0.181(1) 0.7385(4) 0.079(3) Uani 1.00 d . . . C(38) C 0.8957(6) -0.009(1) 0.7331(4) 0.105(4) Uani 1.00 d . . . C(39) C 0.8928(3) 0.1780(8) 0.4428(3) 0.041(2) Uani 1.00 d . . . C(40) C 0.9425(4) 0.2387(9) 0.4830(3) 0.050(2) Uani 1.00 d . . . C(41) C 1.0015(4) 0.3248(10) 0.4669(4) 0.058(3) Uani 1.00 d . . . C(42) C 1.0146(4) 0.3549(10) 0.4105(4) 0.060(3) Uani 1.00 d . . . C(43) C 0.9669(4) 0.2917(10) 0.3700(4) 0.058(3) Uani 1.00 d . . . C(44) C 0.9073(4) 0.2075(9) 0.3858(3) 0.048(2) Uani 1.00 d . . . C(45) C 1.1343(5) 0.451(1) 0.4315(4) 0.083(4) Uani 1.00 d . . . C(46) C 1.0818(5) 0.484(1) 0.3367(5) 0.087(4) Uani 1.00 d . . . H(1) H 0.5660 0.0929 0.4893 0.0732 Uiso 1.00 calc . . . H(2) H 0.5429 -0.0777 0.5651 0.0799 Uiso 1.00 calc . . . H(3) H 0.6137 -0.2992 0.5813 0.0625 Uiso 1.00 calc . . . H(4) H 0.7171 -0.3437 0.5258 0.0703 Uiso 1.00 calc . . . H(5) H 0.9309 -0.0730 0.4049 0.0663 Uiso 1.00 calc . . . H(6) H 0.9373 -0.3381 0.3747 0.0705 Uiso 1.00 calc . . . H(7) H 0.8346 -0.4984 0.3807 0.0695 Uiso 1.00 calc . . . H(8) H 0.7330 -0.4120 0.4277 0.0698 Uiso 1.00 calc . . . H(9) H 0.7556 0.0969 0.3183 0.0700 Uiso 1.00 calc . . . H(10) H 0.7586 -0.0616 0.2366 0.0711 Uiso 1.00 calc . . . H(11) H 0.5959 -0.3254 0.2977 0.0762 Uiso 1.00 calc . . . H(12) H 0.5953 -0.1720 0.3802 0.0646 Uiso 1.00 calc . . . H(13) H 0.7783 -0.2800 0.1831 0.1075 Uiso 1.00 calc . . . H(14) H 0.7255 -0.3411 0.1356 0.1075 Uiso 1.00 calc . . . H(15) H 0.7251 -0.1660 0.1523 0.1075 Uiso 1.00 calc . . . H(16) H 0.5791 -0.4081 0.2076 0.1064 Uiso 1.00 calc . . . H(17) H 0.6343 -0.4926 0.1703 0.1064 Uiso 1.00 calc . . . H(18) H 0.6387 -0.5112 0.2361 0.1064 Uiso 1.00 calc . . . H(19) H 0.5790 0.1389 0.3221 0.0676 Uiso 1.00 calc . . . H(20) H 0.4964 0.3410 0.3038 0.0620 Uiso 1.00 calc . . . H(21) H 0.5552 0.5413 0.4563 0.0642 Uiso 1.00 calc . . . H(22) H 0.6374 0.3388 0.4721 0.0657 Uiso 1.00 calc . . . H(23) H 0.4261 0.6907 0.2979 0.0853 Uiso 1.00 calc . . . H(24) H 0.4423 0.5154 0.2881 0.0853 Uiso 1.00 calc . . . H(25) H 0.3758 0.5644 0.3221 0.0853 Uiso 1.00 calc . . . H(26) H 0.4915 0.7448 0.4264 0.0836 Uiso 1.00 calc . . . H(27) H 0.4155 0.7658 0.3983 0.0836 Uiso 1.00 calc . . . H(28) H 0.4293 0.6348 0.4429 0.0836 Uiso 1.00 calc . . . H(29) H 0.7423 0.2361 0.5362 0.0614 Uiso 1.00 calc . . . H(30) H 0.7491 0.2336 0.6379 0.0660 Uiso 1.00 calc . . . H(31) H 0.9122 -0.0828 0.6340 0.0693 Uiso 1.00 calc . . . H(32) H 0.9032 -0.0921 0.5331 0.0731 Uiso 1.00 calc . . . H(33) H 0.8065 0.1689 0.7796 0.1012 Uiso 1.00 calc . . . H(34) H 0.8073 0.2898 0.7304 0.1012 Uiso 1.00 calc . . . H(35) H 0.7457 0.1681 0.7326 0.1012 Uiso 1.00 calc . . . H(36) H 0.8930 -0.1177 0.7223 0.1261 Uiso 1.00 calc . . . H(37) H 0.9416 0.0291 0.7204 0.1261 Uiso 1.00 calc . . . H(38) H 0.8955 -0.0019 0.7731 0.1261 Uiso 1.00 calc . . . H(39) H 0.9342 0.2222 0.5242 0.0654 Uiso 1.00 calc . . . H(40) H 1.0353 0.3632 0.4961 0.0768 Uiso 1.00 calc . . . H(41) H 0.9747 0.3104 0.3287 0.0777 Uiso 1.00 calc . . . H(42) H 0.8740 0.1634 0.3559 0.0664 Uiso 1.00 calc . . . H(43) H 1.1545 0.3451 0.4372 0.1041 Uiso 1.00 calc . . . H(44) H 1.1722 0.5141 0.4187 0.1041 Uiso 1.00 calc . . . H(45) H 1.1226 0.4853 0.4695 0.1041 Uiso 1.00 calc . . . H(46) H 1.1241 0.5465 0.3297 0.1063 Uiso 1.00 calc . . . H(47) H 1.0864 0.3911 0.3128 0.1063 Uiso 1.00 calc . . . H(48) H 1.0412 0.5414 0.3203 0.1063 Uiso 1.00 calc . . . 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) 0.0432(10) 0.043(1) 0.051(1) -0.004(1) -0.0057(9) 0.001(1) N(1) 0.090(5) 0.080(5) 0.033(4) 0.002(5) 0.015(4) -0.018(4) N(2) 0.088(5) 0.068(5) 0.041(4) 0.022(4) -0.007(4) -0.010(4) N(3) 0.099(6) 0.082(6) 0.044(5) 0.017(5) -0.007(4) 0.001(4) N(4) 0.056(4) 0.081(6) 0.090(6) -0.007(4) -0.024(4) 0.017(5) C(1) 0.051(4) 0.054(5) 0.035(4) -0.007(4) -0.005(4) -0.004(4) C(2) 0.050(4) 0.042(5) 0.030(4) -0.016(4) 0.002(3) -0.004(4) C(3) 0.047(4) 0.067(6) 0.046(5) -0.012(4) 0.016(4) -0.007(5) C(4) 0.059(5) 0.089(7) 0.042(5) -0.022(5) 0.000(4) 0.004(5) C(5) 0.051(4) 0.069(6) 0.032(4) -0.013(5) 0.009(4) 0.017(4) C(6) 0.059(4) 0.054(5) 0.034(4) -0.016(4) 0.000(4) 0.004(4) C(7) 0.043(4) 0.034(4) 0.045(5) 0.002(4) 0.001(3) 0.008(4) C(8) 0.059(5) 0.037(4) 0.036(4) 0.008(4) -0.004(4) 0.006(4) C(9) 0.047(4) 0.048(5) 0.057(5) 0.011(4) 0.000(4) 0.004(4) C(10) 0.058(5) 0.043(5) 0.064(6) 0.011(4) 0.009(4) 0.003(5) C(11) 0.078(6) 0.041(5) 0.052(5) -0.008(5) 0.024(5) -0.005(4) C(12) 0.081(6) 0.044(5) 0.030(4) -0.003(4) 0.010(4) -0.007(4) C(13) 0.032(4) 0.030(4) 0.056(5) 0.000(3) -0.014(3) -0.005(4) C(14) 0.046(4) 0.044(5) 0.034(4) 0.006(4) -0.007(3) 0.008(4) C(15) 0.052(4) 0.058(5) 0.042(5) -0.012(4) 0.000(4) 0.008(4) C(16) 0.060(5) 0.071(6) 0.031(4) -0.009(5) -0.001(4) -0.005(4) C(17) 0.060(5) 0.067(6) 0.035(5) 0.002(5) 0.004(4) -0.007(5) C(18) 0.057(5) 0.062(6) 0.055(6) -0.016(5) -0.011(4) -0.012(5) C(19) 0.048(4) 0.042(5) 0.056(5) -0.010(4) 0.002(4) -0.002(4) C(20) 0.079(6) 0.094(8) 0.070(7) 0.014(6) 0.000(5) -0.034(6) C(21) 0.113(8) 0.064(6) 0.069(7) 0.008(6) -0.002(6) -0.013(5) C(22) 0.051(4) 0.041(4) 0.025(4) -0.007(4) 0.008(3) -0.001(4) C(23) 0.056(4) 0.062(5) 0.032(4) 0.004(5) 0.000(4) -0.010(4) C(24) 0.055(4) 0.053(5) 0.034(5) 0.008(4) -0.009(4) -0.001(4) C(25) 0.075(6) 0.057(6) 0.037(5) 0.008(5) 0.003(4) 0.009(4) C(26) 0.053(4) 0.049(5) 0.043(5) -0.001(4) 0.000(4) -0.005(4) C(27) 0.040(4) 0.070(6) 0.048(5) 0.010(4) 0.001(4) -0.018(5) C(28) 0.088(6) 0.078(6) 0.046(5) 0.016(6) -0.017(5) -0.002(5) C(29) 0.069(5) 0.065(6) 0.067(6) 0.002(5) 0.002(5) -0.016(5) C(30) 0.040(4) 0.036(4) 0.049(5) 0.002(4) -0.011(4) 0.002(4) C(31) 0.067(5) 0.025(4) 0.044(5) -0.020(4) -0.009(4) -0.003(4) C(32) 0.050(4) 0.043(5) 0.056(5) 0.005(4) -0.005(4) -0.005(4) C(33) 0.068(5) 0.044(5) 0.036(5) 0.006(4) 0.002(4) -0.009(4) C(34) 0.092(6) 0.042(5) 0.033(5) -0.003(5) -0.008(4) -0.007(4) C(35) 0.074(5) 0.057(5) 0.041(5) 0.015(5) -0.016(4) 0.006(4) C(36) 0.049(4) 0.053(5) 0.056(6) -0.004(4) -0.012(4) 0.006(4) C(37) 0.104(7) 0.089(7) 0.045(6) -0.006(6) 0.016(5) -0.016(5) C(38) 0.151(10) 0.116(9) 0.045(6) 0.033(8) -0.032(6) -0.001(6) C(39) 0.035(4) 0.033(4) 0.056(5) 0.005(4) -0.005(4) 0.006(4) C(40) 0.041(4) 0.042(5) 0.068(6) 0.007(4) 0.006(4) -0.014(4) C(41) 0.044(4) 0.048(5) 0.081(7) -0.007(4) -0.008(4) 0.000(5) C(42) 0.042(4) 0.055(6) 0.081(7) -0.005(4) -0.003(5) 0.007(5) C(43) 0.047(4) 0.057(5) 0.072(6) 0.011(5) 0.016(4) 0.016(5) C(44) 0.047(4) 0.051(5) 0.048(5) 0.022(4) 0.011(4) 0.010(4) C(45) 0.056(5) 0.087(7) 0.109(8) -0.018(5) 0.018(5) -0.004(6) C(46) 0.060(5) 0.089(8) 0.111(9) -0.004(6) 0.012(6) 0.019(7) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S(1) C(13) 1.874(7) . . yes S(1) C(30) 1.865(7) . . yes N(1) C(17) 1.374(9) . . yes N(1) C(20) 1.42(1) . . yes N(1) C(21) 1.44(1) . . yes N(2) C(25) 1.390(10) . . yes N(2) C(28) 1.438(10) . . yes N(2) C(29) 1.416(10) . . yes N(3) C(34) 1.416(9) . . yes N(3) C(37) 1.42(1) . . yes N(3) C(38) 1.43(1) . . yes N(4) C(42) 1.394(10) . . yes N(4) C(45) 1.40(1) . . yes N(4) C(46) 1.43(1) . . yes C(1) C(2) 1.422(10) . . yes C(1) C(6) 1.393(10) . . yes C(1) C(7) 1.464(10) . . yes C(2) C(3) 1.384(9) . . yes C(2) C(13) 1.529(9) . . yes C(3) C(4) 1.38(1) . . yes C(4) C(5) 1.37(1) . . yes C(5) C(6) 1.377(10) . . yes C(7) C(8) 1.443(9) . . yes C(7) C(12) 1.428(10) . . yes C(8) C(9) 1.389(10) . . yes C(8) C(30) 1.529(9) . . yes C(9) C(10) 1.38(1) . . yes C(10) C(11) 1.38(1) . . yes C(11) C(12) 1.38(1) . . yes C(13) C(14) 1.521(9) . . yes C(13) C(22) 1.561(9) . . yes C(14) C(15) 1.375(10) . . yes C(14) C(19) 1.390(10) . . yes C(15) C(16) 1.38(1) . . yes C(16) C(17) 1.37(1) . . yes C(17) C(18) 1.37(1) . . yes C(18) C(19) 1.38(1) . . yes C(22) C(23) 1.388(9) . . yes C(22) C(27) 1.396(9) . . yes C(23) C(24) 1.374(10) . . yes C(24) C(25) 1.40(1) . . yes C(25) C(26) 1.393(10) . . yes C(26) C(27) 1.372(10) . . yes C(30) C(31) 1.563(10) . . yes C(30) C(39) 1.539(9) . . yes C(31) C(32) 1.384(10) . . yes C(31) C(36) 1.397(10) . . yes C(32) C(33) 1.391(10) . . yes C(33) C(34) 1.38(1) . . yes C(34) C(35) 1.37(1) . . yes C(35) C(36) 1.40(1) . . yes C(39) C(40) 1.399(9) . . yes C(39) C(44) 1.396(9) . . yes C(40) C(41) 1.387(10) . . yes C(41) C(42) 1.38(1) . . yes C(42) C(43) 1.39(1) . . yes C(43) C(44) 1.385(10) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(13) S(1) C(30) 109.8(3) . . . yes C(17) N(1) C(20) 119.6(8) . . . yes C(17) N(1) C(21) 120.3(7) . . . yes C(20) N(1) C(21) 119.6(7) . . . yes C(25) N(2) C(28) 121.2(7) . . . yes C(25) N(2) C(29) 121.0(7) . . . yes C(28) N(2) C(29) 116.9(7) . . . yes C(34) N(3) C(37) 120.8(7) . . . yes C(34) N(3) C(38) 119.2(8) . . . yes C(37) N(3) C(38) 118.9(7) . . . yes C(42) N(4) C(45) 119.4(8) . . . yes C(42) N(4) C(46) 119.1(7) . . . yes C(45) N(4) C(46) 117.4(8) . . . yes C(2) C(1) C(6) 118.7(7) . . . yes C(2) C(1) C(7) 123.7(7) . . . yes C(6) C(1) C(7) 117.6(7) . . . yes C(1) C(2) C(3) 118.2(7) . . . yes C(1) C(2) C(13) 118.2(6) . . . yes C(3) C(2) C(13) 123.3(7) . . . yes C(2) C(3) C(4) 121.6(8) . . . yes C(3) C(4) C(5) 120.2(7) . . . yes C(4) C(5) C(6) 119.6(7) . . . yes C(1) C(6) C(5) 121.6(7) . . . yes C(1) C(7) C(8) 127.1(7) . . . yes C(1) C(7) C(12) 116.2(7) . . . yes C(8) C(7) C(12) 116.2(7) . . . yes C(7) C(8) C(9) 119.8(7) . . . yes C(7) C(8) C(30) 118.2(6) . . . yes C(9) C(8) C(30) 121.9(7) . . . yes C(8) C(9) C(10) 122.3(7) . . . yes C(9) C(10) C(11) 118.7(7) . . . yes C(10) C(11) C(12) 121.5(7) . . . yes C(7) C(12) C(11) 121.2(7) . . . yes S(1) C(13) C(2) 109.8(4) . . . yes S(1) C(13) C(14) 113.4(5) . . . yes S(1) C(13) C(22) 99.3(4) . . . yes C(2) C(13) C(14) 110.4(6) . . . yes C(2) C(13) C(22) 114.2(6) . . . yes C(14) C(13) C(22) 109.4(5) . . . yes C(13) C(14) C(15) 123.6(7) . . . yes C(13) C(14) C(19) 120.8(7) . . . yes C(15) C(14) C(19) 115.6(7) . . . yes C(14) C(15) C(16) 122.7(7) . . . yes C(15) C(16) C(17) 120.9(7) . . . yes N(1) C(17) C(16) 121.4(7) . . . yes N(1) C(17) C(18) 121.3(8) . . . yes C(16) C(17) C(18) 117.3(7) . . . yes C(17) C(18) C(19) 121.7(7) . . . yes C(14) C(19) C(18) 121.9(7) . . . yes C(13) C(22) C(23) 122.6(6) . . . yes C(13) C(22) C(27) 122.6(6) . . . yes C(23) C(22) C(27) 114.8(7) . . . yes C(22) C(23) C(24) 122.8(7) . . . yes C(23) C(24) C(25) 121.4(7) . . . yes N(2) C(25) C(24) 121.5(7) . . . yes N(2) C(25) C(26) 121.6(7) . . . yes C(24) C(25) C(26) 116.9(7) . . . yes C(25) C(26) C(27) 120.4(7) . . . yes C(22) C(27) C(26) 123.7(7) . . . yes S(1) C(30) C(8) 112.9(5) . . . yes S(1) C(30) C(31) 112.3(5) . . . yes S(1) C(30) C(39) 98.7(4) . . . yes C(8) C(30) C(31) 110.3(6) . . . yes C(8) C(30) C(39) 112.8(6) . . . yes C(31) C(30) C(39) 109.4(5) . . . yes C(30) C(31) C(32) 125.1(7) . . . yes C(30) C(31) C(36) 116.1(7) . . . yes C(32) C(31) C(36) 118.5(7) . . . yes C(31) C(32) C(33) 120.9(7) . . . yes C(32) C(33) C(34) 120.9(7) . . . yes N(3) C(34) C(33) 121.9(8) . . . yes N(3) C(34) C(35) 119.7(8) . . . yes C(33) C(34) C(35) 118.3(7) . . . yes C(34) C(35) C(36) 121.8(7) . . . yes C(31) C(36) C(35) 119.6(7) . . . yes C(30) C(39) C(40) 123.1(7) . . . yes C(30) C(39) C(44) 121.1(6) . . . yes C(40) C(39) C(44) 115.7(6) . . . yes C(39) C(40) C(41) 121.7(8) . . . yes C(40) C(41) C(42) 121.9(7) . . . yes N(4) C(42) C(41) 120.7(8) . . . yes N(4) C(42) C(43) 122.2(8) . . . yes C(41) C(42) C(43) 117.1(7) . . . yes C(42) C(43) C(44) 121.3(8) . . . yes C(39) C(44) C(43) 122.2(7) . . . yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S(1) C(13) C(2) C(1) -73.0(7) . . . . yes S(1) C(13) C(2) C(3) 112.8(7) . . . . yes S(1) C(13) C(14) C(15) -20.7(9) . . . . yes S(1) C(13) C(14) C(19) 162.0(5) . . . . yes S(1) C(13) C(22) C(23) 124.1(6) . . . . yes S(1) C(13) C(22) C(27) -52.5(8) . . . . yes S(1) C(30) C(8) C(7) -63.1(7) . . . . yes S(1) C(30) C(8) C(9) 119.6(7) . . . . yes S(1) C(30) C(31) C(32) -9.3(9) . . . . yes S(1) C(30) C(31) C(36) 176.7(5) . . . . yes S(1) C(30) C(39) C(40) 123.1(6) . . . . yes S(1) C(30) C(39) C(44) -58.9(7) . . . . yes N(1) C(17) C(16) C(15) 179.5(7) . . . . yes N(1) C(17) C(18) C(19) 179.1(7) . . . . yes N(2) C(25) C(24) C(23) -179.8(7) . . . . yes N(2) C(25) C(26) C(27) -179.9(7) . . . . yes N(3) C(34) C(33) C(32) 179.4(7) . . . . yes N(3) C(34) C(35) C(36) 179.8(8) . . . . yes N(4) C(42) C(41) C(40) 178.0(7) . . . . yes N(4) C(42) C(43) C(44) -177.0(7) . . . . yes C(1) C(2) C(3) C(4) 0(1) . . . . yes C(1) C(2) C(13) C(14) 52.7(8) . . . . yes C(1) C(2) C(13) C(22) 176.5(6) . . . . yes C(1) C(6) C(5) C(4) 0(1) . . . . yes C(1) C(7) C(8) C(9) 172.0(7) . . . . yes C(1) C(7) C(8) C(30) -5(1) . . . . yes C(1) C(7) C(12) C(11) -174.0(7) . . . . yes C(2) C(1) C(6) C(5) -2(1) . . . . yes C(2) C(1) C(7) C(8) 58(1) . . . . yes C(2) C(1) C(7) C(12) -129.2(7) . . . . yes C(2) C(3) C(4) C(5) -1(1) . . . . yes C(2) C(13) S(1) C(30) 44.4(6) . . . . yes C(2) C(13) C(14) C(15) -144.3(7) . . . . yes C(2) C(13) C(14) C(19) 38.3(8) . . . . yes C(2) C(13) C(22) C(23) -119.1(7) . . . . yes C(2) C(13) C(22) C(27) 64.2(8) . . . . yes C(3) C(2) C(1) C(6) 2.2(10) . . . . yes C(3) C(2) C(1) C(7) 179.8(7) . . . . yes C(3) C(2) C(13) C(14) -121.5(7) . . . . yes C(3) C(2) C(13) C(22) 2.3(9) . . . . yes C(3) C(4) C(5) C(6) 2(1) . . . . yes C(4) C(3) C(2) C(13) 173.9(7) . . . . yes C(5) C(6) C(1) C(7) -179.8(7) . . . . yes C(6) C(1) C(2) C(13) -172.3(6) . . . . yes C(6) C(1) C(7) C(8) -123.4(8) . . . . yes C(6) C(1) C(7) C(12) 48.5(9) . . . . yes C(7) C(1) C(2) C(13) 5.3(10) . . . . yes C(7) C(8) C(9) C(10) -1(1) . . . . yes C(7) C(8) C(30) C(31) 63.4(8) . . . . yes C(7) C(8) C(30) C(39) -173.9(6) . . . . yes C(7) C(12) C(11) C(10) 3(1) . . . . yes C(8) C(7) C(12) C(11) -1(1) . . . . yes C(8) C(9) C(10) C(11) 3(1) . . . . yes C(8) C(30) S(1) C(13) 38.4(6) . . . . yes C(8) C(30) C(31) C(32) -136.1(7) . . . . yes C(8) C(30) C(31) C(36) 49.9(8) . . . . yes C(8) C(30) C(39) C(40) -117.5(7) . . . . yes C(8) C(30) C(39) C(44) 60.5(8) . . . . yes C(9) C(8) C(7) C(12) 0(1) . . . . yes C(9) C(8) C(30) C(31) -113.9(7) . . . . yes C(9) C(8) C(30) C(39) 8.8(9) . . . . yes C(9) C(10) C(11) C(12) -4(1) . . . . yes C(10) C(9) C(8) C(30) 175.9(7) . . . . yes C(12) C(7) C(8) C(30) -177.3(6) . . . . yes C(13) S(1) C(30) C(31) -87.0(5) . . . . yes C(13) S(1) C(30) C(39) 157.7(4) . . . . yes C(13) C(14) C(15) C(16) -177.7(7) . . . . yes C(13) C(14) C(19) C(18) 176.4(7) . . . . yes C(13) C(22) C(23) C(24) -178.9(7) . . . . yes C(13) C(22) C(27) C(26) 179.3(7) . . . . yes C(14) C(13) S(1) C(30) -79.6(5) . . . . yes C(14) C(13) C(22) C(23) 5.2(9) . . . . yes C(14) C(13) C(22) C(27) -171.5(7) . . . . yes C(14) C(15) C(16) C(17) 0(1) . . . . yes C(14) C(19) C(18) C(17) 1(1) . . . . yes C(15) C(14) C(13) C(22) 89.1(8) . . . . yes C(15) C(14) C(19) C(18) -1(1) . . . . yes C(15) C(16) C(17) C(18) 0(1) . . . . yes C(16) C(15) C(14) C(19) 0(1) . . . . yes C(16) C(17) N(1) C(20) 3(1) . . . . yes C(16) C(17) N(1) C(21) 175.9(7) . . . . yes C(16) C(17) C(18) C(19) -1(1) . . . . yes C(18) C(17) N(1) C(20) -176.6(8) . . . . yes C(18) C(17) N(1) C(21) -4(1) . . . . yes C(19) C(14) C(13) C(22) -88.2(8) . . . . yes C(22) C(13) S(1) C(30) 164.5(4) . . . . yes C(22) C(23) C(24) C(25) 1(1) . . . . yes C(22) C(27) C(26) C(25) -2(1) . . . . yes C(23) C(22) C(27) C(26) 2(1) . . . . yes C(23) C(24) C(25) C(26) -1(1) . . . . yes C(24) C(23) C(22) C(27) -2(1) . . . . yes C(24) C(25) N(2) C(28) -1(1) . . . . yes C(24) C(25) N(2) C(29) 167.1(8) . . . . yes C(24) C(25) C(26) C(27) 1(1) . . . . yes C(26) C(25) N(2) C(28) -180.0 . . . . yes C(26) C(25) N(2) C(29) -11(1) . . . . yes C(30) C(31) C(32) C(33) -173.6(7) . . . . yes C(30) C(31) C(36) C(35) 173.3(7) . . . . yes C(30) C(39) C(40) C(41) 179.2(7) . . . . yes C(30) C(39) C(44) C(43) -178.3(7) . . . . yes C(31) C(30) C(39) C(40) 5.7(9) . . . . yes C(31) C(30) C(39) C(44) -176.3(6) . . . . yes C(31) C(32) C(33) C(34) 1(1) . . . . yes C(31) C(36) C(35) C(34) 0(1) . . . . yes C(32) C(31) C(30) C(39) 99.2(8) . . . . yes C(32) C(31) C(36) C(35) -1(1) . . . . yes C(32) C(33) C(34) C(35) -2(1) . . . . yes C(33) C(32) C(31) C(36) 0(1) . . . . yes C(33) C(34) N(3) C(37) -6(1) . . . . yes C(33) C(34) N(3) C(38) -174.6(8) . . . . yes C(33) C(34) C(35) C(36) 1(1) . . . . yes C(35) C(34) N(3) C(37) 175.1(8) . . . . yes C(35) C(34) N(3) C(38) 7(1) . . . . yes C(36) C(31) C(30) C(39) -74.8(7) . . . . yes C(39) C(40) C(41) C(42) 0(1) . . . . yes C(39) C(44) C(43) C(42) -1(1) . . . . yes C(40) C(39) C(44) C(43) 0(1) . . . . yes C(40) C(41) C(42) C(43) -1(1) . . . . yes C(41) C(40) C(39) C(44) 1(1) . . . . yes C(41) C(42) N(4) C(45) 27(1) . . . . yes C(41) C(42) N(4) C(46) -175.5(8) . . . . yes C(41) C(42) C(43) C(44) 2(1) . . . . yes C(43) C(42) N(4) C(45) -152.4(8) . . . . yes C(43) C(42) N(4) C(46) 4(1) . . . . yes C(43) C(42) N(4) C(46) 4(1) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag N(3) C(20) 3.41(1) . 4_545 ? C(3) C(29) 3.55(1) . 3_666 ? C(3) C(4) 3.58(1) . 3_656 ? C(5) C(20) 3.30(1) . 4_545 ? C(6) C(20) 3.59(1) . 4_545 ? C(15) C(37) 3.53(1) . 4_554 ? C(17) C(28) 3.59(1) . 2_645 ? C(20) C(34) 3.32(1) . 4_544 ? C(20) C(35) 3.56(1) . 4_544 ? C(36) C(41) 3.57(1) . 3_756 ? C(41) C(41) 3.38(2) . 3_766 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------