# Electronic Supplementary Material for PCCP # This journal is (c) The Owner Societies 2008 #\#CIF_1.1 # Archive CIF produced by XD routine XDCIF # Created on 12-Sep-09 at 12:54:35 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.3 # Request file : c:/winxd/lib/xd/xdcif.dat # CIF files read : geo lsm data_scn-july _audit_creation_date '12-Sep-09 T12:54:35-00:00' _audit_creation_method 'XD routine XDCIF' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_common 'Ethylenediammonium Dithiocyante' _chemical_melting_point ? _chemical_formula_moiety 'C2 H10 N2, 2(C N S)' _chemical_formula_sum 'C4 H10 N4 S2' _chemical_formula_weight 178.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _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_ _space_group_symop_id _space_group_symop_operation_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 7.1297(9) _cell_length_b 7.7609(9) _cell_length_c 16.002(2) _cell_angle_alpha 90 _cell_angle_beta 101.346(6) _cell_angle_gamma 90 _cell_volume 868.13(19) _cell_formula_units_Z 4 _cell_measurement_temperature 123.1(5) _cell_measurement_reflns_used 2489 _cell_measurement_theta_min 3.9 _cell_measurement_theta_max 71.7 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description 'needle' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _exptl_crystal_density_diffrn 1.364 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 376 #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.550 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8935 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'Volkov et al, (2006)' _computing_molecular_graphics 'Volkov et al, (2006)' _computing_publication_material 'Volkov et al, (2006)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 123.1(5) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ' Rigaku RAPID' _diffrn_measurement_method \w _diffrn_reflns_number 41734 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.5 _diffrn_reflns_theta_max 72.37 _reflns_threshold_expression >3sigma(I) _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w1 = [Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))]^2^ where calc w2 = q/[s^2^(Fo^2^) + (0.03 P)^2^ + 0.05 P + 0.00 + 0.00 sin(th)] where P = (0.3333 Fo^2^ + 0.6667 Fc^2^) q = 1.0 ; _refine_ls_extinction_method none _reflns_number_total 41734 _reflns_number_observed 15980 _refine_ls_number_reflns 10945 _refine_ls_number_parameters 405 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.054 _refine_ls_R_factor_gt 0.029 _refine_ls_wR_factor_ref 0.044 _refine_ls_goodness_of_fit_ref 1.1705 _refine_ls_shift/su_max 0 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_symmetry_multiplicity S(1) 0.44330(5) 0.27371(5) 0.19732(2) 0.018 1 4 S(2) -0.07922(6) 0.38195(5) 0.67626(3) 0.02 1 4 N(1) 0.65203(8) 0.51961(6) 0.12443(4) 0.023 1 4 N(2) 0.14251(8) 0.62645(7) 0.60975(5) 0.025 1 4 N(3) 0.06219(6) -0.01086(5) 0.61990(3) 0.018 1 4 N(4) 0.54320(6) 0.87687(5) 0.10343(2) 0.017 1 4 C(1) 0.56555(6) 0.41750(5) 0.15598(3) 0.016 1 4 C(2) 0.05116(6) 0.52375(5) 0.63811(3) 0.018 1 4 C(3) 0.06899(7) 0.05191(6) 0.53282(3) 0.018 1 4 C(4) 0.53865(7) 0.91029(5) 0.01175(3) 0.018 1 4 H(1) -0.073579 -0.004125 0.632802 0.037 1 4 H(2) 0.095248 -0.140143 0.624496 0.043 1 4 H(3) 0.156492 0.054754 0.666027 0.036 1 4 H(3A) 0.02153 0.181454 0.527113 0.02 1 4 H(3B) 0.210805 0.032035 0.524066 0.035 1 4 H(4) 0.588768 0.753348 0.119992 0.048 1 4 H(5) 0.627886 0.965238 0.14147 0.033 1 4 H(6) 0.411114 0.891176 0.119525 0.031 1 4 H(4A) 0.677568 0.899496 -0.001949 0.033 1 4 H(4B) 0.451916 0.812432 -0.022149 0.018 1 4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S(1) 0.01948(4) 0.01679(4) 0.01781(4) -0.00060(2) 0.00678(3) -0.00102(3) S(2) 0.01912(4) 0.01684(4) 0.02551(5) -0.00072(3) 0.00773(3) -0.00115(3) N(1) 0.02259(16) 0.01768(13) 0.0313(2) 0.00383(14) 0.01222(15) 0.00084(12) N(2) 0.02157(17) 0.01936(15) 0.0346(2) 0.00308(15) 0.00974(17) -0.00159(13) N(3) 0.01976(13) 0.01767(12) 0.01683(12) -0.00108(9) 0.00517(10) -0.00066(10) N(4) 0.01977(12) 0.01601(11) 0.01525(11) 0.00182(8) 0.00487(9) 0.00066(9) C(1) 0.01628(12) 0.01483(11) 0.01830(13) 0.00008(9) 0.00529(10) 0.00092(9) C(2) 0.01577(12) 0.01526(12) 0.02305(15) -0.00043(11) 0.00490(11) 0.00016(9) C(3) 0.02044(14) 0.01822(13) 0.01681(13) -0.00180(10) 0.00510(11) -0.00454(11) C(4) 0.02365(15) 0.01552(11) 0.01515(12) 0.00080(9) 0.00624(11) 0.00380(11) loop_ _atom_site_anharm_GC_C_label _atom_site_anharm_GC_C_111 _atom_site_anharm_GC_C_222 _atom_site_anharm_GC_C_333 _atom_site_anharm_GC_C_112 _atom_site_anharm_GC_C_122 _atom_site_anharm_GC_C_113 _atom_site_anharm_GC_C_133 _atom_site_anharm_GC_C_223 _atom_site_anharm_GC_C_233 _atom_site_anharm_GC_C_123 S(1) 0.00022 0.000257 -0.000016 -0.000008 0.000029 0.000055 -0.000003 0.000006 0.000003 -0.000021 S(2) 0.000127 0.000215 -0.000077 0.000052 0.000049 0.000102 0 0.000002 -0.000044 -0.000034 #----------------------------------------------------------------------------# # MULTIPOLE PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_rho_multipole_atom_label _atom_rho_multipole_coeff_Pv _atom_rho_multipole_coeff_P00 _atom_rho_multipole_coeff_P11 _atom_rho_multipole_coeff_P1-1 _atom_rho_multipole_coeff_P10 _atom_rho_multipole_coeff_P20 _atom_rho_multipole_coeff_P21 _atom_rho_multipole_coeff_P2-1 _atom_rho_multipole_coeff_P22 _atom_rho_multipole_coeff_P2-2 _atom_rho_multipole_coeff_P30 _atom_rho_multipole_coeff_P31 _atom_rho_multipole_coeff_P3-1 _atom_rho_multipole_coeff_P32 _atom_rho_multipole_coeff_P3-2 _atom_rho_multipole_coeff_P33 _atom_rho_multipole_coeff_P3-3 _atom_rho_multipole_coeff_P40 _atom_rho_multipole_coeff_P41 _atom_rho_multipole_coeff_P4-1 _atom_rho_multipole_coeff_P42 _atom_rho_multipole_coeff_P4-2 _atom_rho_multipole_coeff_P43 _atom_rho_multipole_coeff_P4-3 _atom_rho_multipole_coeff_P44 _atom_rho_multipole_coeff_P4-4 _atom_rho_multipole_kappa _atom_rho_multipole_kappa_prime0 _atom_rho_multipole_kappa_prime1 _atom_rho_multipole_kappa_prime2 _atom_rho_multipole_kappa_prime3 _atom_rho_multipole_kappa_prime4 _atom_rho_multipole_radial_slater_n0 _atom_rho_multipole_radial_slater_zeta0 _atom_rho_multipole_radial_slater_n1 _atom_rho_multipole_radial_slater_zeta1 _atom_rho_multipole_radial_slater_n2 _atom_rho_multipole_radial_slater_zeta2 _atom_rho_multipole_radial_slater_n3 _atom_rho_multipole_radial_slater_zeta3 _atom_rho_multipole_radial_slater_n4 _atom_rho_multipole_radial_slater_zeta4 S(1) 6.60(7) 0 0.011(17) 0.014(17) -0.006(17) -0.116(18) -0.003(19) 0.005(19) -0.058(18) -0.074(19) 0.12(3) -0.02(2) 0.00(2) -0.03(2) -0.01(2) 0.00(2) 0.01(2) 0.17(4) -0.02(3) -0.01(3) -0.03(3) -0.02(3) 0.07(3) 0.00(3) 0.00(3) 0.10(3) 0.961(4) 1.139842 1.139842 1.139842 1.139842 1.139842 2 3.6 2 3.6 4 3.6 6 3.6 8 3.6 S(2) 6.46(6) 0 0.002(18) -0.02(2) -0.019(18) -0.159(19) -0.01(2) 0.006(19) -0.091(19) 0.068(19) 0.14(3) 0.00(2) 0.01(2) -0.02(2) 0.04(2) 0.01(2) -0.02(2) 0.12(4) -0.01(3) 0.06(3) 0.00(3) -0.03(4) -0.03(3) 0.04(3) -0.05(3) -0.07(3) 0.961(4) 1.139842 1.139842 1.139842 1.139842 1.139842 2 3.6 2 3.6 4 3.6 6 3.6 8 3.6 N(1) 5.15(7) 0 -0.04(2) 0.000(19) -0.04(2) 0.10(2) -0.04(2) 0.011(19) 0.000(17) 0.008(17) 0.06(2) -0.04(2) -0.003(18) -0.025(19) 0.046(18) -0.015(17) -0.006(16) 0.02(3) -0.02(2) 0.01(2) -0.08(2) 0.00(2) 0.03(2) 0.02(2) -0.027(19) 0.008(19) 0.985(4) 0.934987 0.934987 0.934987 0.934987 0.934987 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936 N(2) 5.16(7) 0 0.05(2) 0.04(2) -0.08(3) 0.11(2) 0.02(2) 0.04(2) 0.015(19) -0.015(19) 0.04(2) 0.02(2) 0.05(2) -0.01(2) -0.036(19) -0.009(17) 0.003(17) 0.03(3) 0.01(2) 0.07(2) -0.03(2) -0.02(2) -0.02(2) 0.02(2) -0.01(2) 0.02(2) 0.985(4) 0.934987 0.934987 0.934987 0.934987 0.934987 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936 N(3) 4.94(6) 0 -0.012(16) -0.020(16) 0.002(16) 0.048(15) -0.004(14) 0.006(14) 0.024(15) 0.006(15) 0.187(16) 0.025(16) -0.008(16) -0.019(15) 0.041(15) -0.006(16) -0.174(15) 0.05(2) 0.00(2) -0.02(2) -0.033(19) -0.004(19) 0.014(19) 0.088(18) -0.022(18) -0.027(19) 1.006(4) 0.944449 0.944449 0.944449 0.944449 0.944449 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936 N(4) 4.96(6) 0 0.018(16) 0.024(16) 0.026(15) 0.026(15) -0.009(14) 0.051(13) 0.030(15) -0.032(15) 0.204(15) 0.008(16) -0.029(15) -0.040(15) -0.011(15) 0.068(16) -0.116(15) 0.079(19) 0.03(2) 0.068(18) 0.023(19) 0.052(19) -0.046(19) 0.041(18) 0.026(18) 0.039(18) 1.006(4) 0.944449 0.944449 0.944449 0.944449 0.944449 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936 C(1) 4.18(8) 0 0.00(2) 0.01(2) 0.16(3) 0.29(3) -0.01(2) -0.05(2) -0.046(16) -0.066(17) -0.03(3) 0.00(2) -0.04(2) -0.06(2) -0.01(2) -0.012(17) 0.031(17) -0.04(3) 0.04(3) -0.07(3) 0.03(3) -0.08(3) 0.00(2) 0.00(2) -0.01(2) 0.02(2) 0.992(6) 0.981655 0.981655 0.981655 0.981655 0.981655 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(2) 4.24(8) 0 0.03(2) -0.01(2) 0.13(3) 0.32(3) -0.02(2) -0.02(2) -0.033(17) 0.024(17) -0.01(3) 0.03(2) -0.05(2) 0.02(2) 0.03(2) 0.020(18) -0.025(17) 0.03(3) 0.00(3) -0.03(3) -0.07(3) -0.04(3) -0.03(2) -0.02(2) 0.02(2) -0.04(2) 0.992(6) 0.981655 0.981655 0.981655 0.981655 0.981655 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(3) 3.79(6) 0 -0.029(18) 0.025(19) 0.02(2) 0.013(19) 0.026(19) 0.044(18) 0.006(18) 0.082(17) 0.13(2) 0.05(2) 0.05(2) -0.06(2) 0.03(2) -0.04(2) -0.189(18) -0.02(3) 0.04(3) 0.02(3) -0.02(3) -0.05(3) 0.02(3) 0.05(3) -0.02(2) 0.02(2) 1.014(5) 0.970877 0.970877 0.970877 0.970877 0.970877 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(4) 3.93(6) 0 0.011(19) 0.01(2) 0.03(2) 0.071(19) -0.001(18) 0.012(18) -0.016(17) -0.052(17) 0.14(2) 0.04(2) 0.00(2) -0.07(2) 0.02(2) 0.02(2) -0.234(18) -0.06(3) -0.01(3) -0.05(3) -0.01(3) 0.01(3) 0.05(3) 0.02(2) -0.04(2) 0.05(2) 1.014(5) 0.970877 0.970877 0.970877 0.970877 0.970877 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 H(1) 0.8489 0 -0.01(2) -0.02(2) 0.20(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(2) 0.8341 0 -0.08(2) -0.01(2) 0.16(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(3) 0.8176 0 -0.03(2) -0.007(18) 0.13(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(3A) 0.8621 0 -0.04(2) -0.008(18) 0.08(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(3B) 1.0515 0 -0.03(2) -0.01(2) 0.15(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(4) 0.7434 0 0.00(2) -0.04(2) 0.14(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(5) 0.8315 0 0.01(2) -0.11(2) 0.12(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(6) 0.8542 0 -0.04(2) -0.02(2) 0.16(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(4A) 0.9788 0 -0.02(2) -0.05(2) 0.12(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(4B) 0.7714 0 -0.062(19) -0.001(18) 0.084(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 loop_ _atom_local_axes_atom_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 S(1) C(1) Z S(1) N(1) Y S(2) C(2) Z S(2) N(2) Y N(1) C(1) Z N(1) H(4) Y N(2) C(2) Z N(2) S(2) Y N(3) H(3) Z N(3) H(1) Y N(4) H(4) Z N(4) H(6) Y C(1) N(1) Z C(1) S(1) Y C(2) N(2) Z C(2) S(2) Y C(3) H(3a) Z C(3) H(3b) Y C(4) H(4b) Z C(4) H(4a) Y H(1) N(3) Z H(1) H(2) Y H(2) N(3) Z H(2) H(1) Y H(3) N(3) Z H(3) H(1) Y H(3a) C(3) Z H(3a) H(3b) Y H(3B) C(3) Z H(3B) H(3A) Y H(4) N(4) Z H(4) H(6) Y H(5) N(4) Z H(5) H(6) Y H(6) N(4) Z H(6) H(4) Y H(4A) C(4) Z H(4A) H(4B) Y H(4B) C(4) Z H(4B) H(4A) Y #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# 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(1) 1.6339(5) 1_555 1_555 yes S(2) C(2) 1.6343(6) 1_555 1_555 yes N(1) C(1) 1.1770(6) 1_555 1_555 yes N(2) C(2) 1.1755(7) 1_555 1_555 yes N(3) C(3) 1.4859(6) 1_555 1_555 yes N(3) H(1) 1.0300 1_555 1_555 yes N(3) H(2) 1.0300 1_555 1_555 yes N(3) H(3) 1.0300 1_555 1_555 yes N(4) C(4) 1.4838(5) 1_555 1_555 yes N(4) H(4) 1.0300 1_555 1_555 yes N(4) H(5) 1.0300 1_555 1_555 yes N(4) H(6) 1.0300 1_555 1_555 yes C(3) C(3) 1.5211(8) 1_555 3_556 yes C(3) H(3A) 1.0590 1_555 1_555 yes C(3) H(3B) 1.0590 1_555 1_555 yes C(4) C(4) 1.5175(8) 1_555 3_675 yes C(4) H(4A) 1.0590 1_555 1_555 yes C(4) H(4B) 1.0590 1_555 1_555 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(1) N(1) H(1) 122.37 1_555 1_555 4_654 yes C(1) N(1) H(4) 121.83 1_555 1_555 1_555 yes H(1) N(1) H(4) 107.21 4_654 1_555 1_555 yes C(2) N(2) H(2) 118.81 1_555 1_555 1_565 yes C(2) N(2) H(6) 123.15 1_555 1_555 4_565 yes H(2) N(2) H(6) 105.32 1_565 1_555 4_565 yes C(3) N(3) H(1) 112.13 1_555 1_555 1_555 yes C(3) N(3) H(2) 109.70 1_555 1_555 1_555 yes C(3) N(3) H(3) 111.89 1_555 1_555 1_555 yes H(1) N(3) H(2) 104.24 1_555 1_555 1_555 yes H(1) N(3) H(3) 109.76 1_555 1_555 1_555 yes H(2) N(3) H(3) 108.81 1_555 1_555 1_555 yes C(4) N(4) H(4) 111.19 1_555 1_555 1_555 yes C(4) N(4) H(5) 111.35 1_555 1_555 1_555 yes C(4) N(4) H(6) 112.66 1_555 1_555 1_555 yes H(4) N(4) H(5) 110.43 1_555 1_555 1_555 yes H(4) N(4) H(6) 107.08 1_555 1_555 1_555 yes H(5) N(4) H(6) 103.82 1_555 1_555 1_555 yes S(1) C(1) N(1) 178.52(5) 1_555 1_555 1_555 yes S(2) C(2) N(2) 178.97(5) 1_555 1_555 1_555 yes N(3) C(3) C(3) 109.75(4) 1_555 1_555 3_556 yes N(3) C(3) H(3A) 108.86 1_555 1_555 1_555 yes N(3) C(3) H(3B) 106.53 1_555 1_555 1_555 yes C(3) C(3) H(3A) 106.92 3_556 1_555 1_555 yes C(3) C(3) H(3B) 109.64 3_556 1_555 1_555 yes H(3A) C(3) H(3B) 115.09 1_555 1_555 1_555 yes N(4) C(4) C(4) 109.98(4) 1_555 1_555 3_675 yes N(4) C(4) H(4A) 110.58 1_555 1_555 1_555 yes N(4) C(4) H(4B) 106.15 1_555 1_555 1_555 yes C(4) C(4) H(4A) 109.28 3_675 1_555 1_555 yes C(4) C(4) H(4B) 112.59 3_675 1_555 1_555 yes H(4A) C(4) H(4B) 108.23 1_555 1_555 1_555 yes N(1) H(1) N(3) 163.45 4_455 1_555 1_555 yes N(2) H(2) N(3) 168.86 1_545 1_555 1_555 yes N(1) H(4) N(4) 167.31 1_555 1_555 1_555 yes N(2) H(6) N(4) 158.46 4_564 1_555 1_555 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 C(1) N(1) H(4) N(4) -107.82 1_555 1_555 1_555 1_555 yes H(1) N(1) H(4) N(4) 103.76 4_654 1_555 1_555 1_555 yes H(1) N(3) C(3) H(3A) 59.15 1_555 1_555 1_555 1_555 yes H(1) N(3) C(3) H(3B) -176.19 1_555 1_555 1_555 1_555 yes H(2) N(3) C(3) H(3A) 174.46 1_555 1_555 1_555 1_555 yes H(2) N(3) C(3) H(3B) -60.87 1_555 1_555 1_555 1_555 yes H(3) N(3) C(3) H(3A) -64.68 1_555 1_555 1_555 1_555 yes H(3) N(3) C(3) H(3B) 59.99 1_555 1_555 1_555 1_555 yes C(4) N(4) H(4) N(1) -23.96 1_555 1_555 1_555 1_555 yes H(4) N(4) C(4) H(4A) -62.14 1_555 1_555 1_555 1_555 yes H(4) N(4) C(4) H(4B) 55.03 1_555 1_555 1_555 1_555 yes H(5) N(4) C(4) H(4A) 61.47 1_555 1_555 1_555 1_555 yes H(5) N(4) C(4) H(4B) 178.65 1_555 1_555 1_555 1_555 yes H(6) N(4) C(4) H(4A) 177.65 1_555 1_555 1_555 1_555 yes H(6) N(4) C(4) H(4B) -65.17 1_555 1_555 1_555 1_555 yes H(5) N(4) H(4) N(1) -148.10 1_555 1_555 1_555 1_555 yes H(6) N(4) H(4) N(1) 99.50 1_555 1_555 1_555 1_555 yes C(3) C(3) N(3) H(1) -57.56 3_556 1_555 1_555 1_555 yes C(3) C(3) N(3) H(2) 57.75 3_556 1_555 1_555 1_555 yes C(3) C(3) N(3) H(3) 178.61 3_556 1_555 1_555 1_555 yes C(4) C(4) N(4) H(4) 177.08 3_675 1_555 1_555 1_555 yes C(4) C(4) N(4) H(5) -59.30 3_675 1_555 1_555 1_555 yes C(4) C(4) N(4) H(6) 56.88 3_675 1_555 1_555 1_555 yes N(1) H(1) N(3) C(3) 44.92 4_455 1_555 1_555 1_555 yes N(1) H(1) N(3) H(2) -73.68 4_455 1_555 1_555 1_555 yes N(1) H(1) N(3) H(3) 169.92 4_455 1_555 1_555 1_555 yes N(2) H(2) N(3) C(3) -19.97 1_545 1_555 1_555 1_555 yes N(2) H(2) N(3) H(1) 100.27 1_545 1_555 1_555 1_555 yes N(2) H(2) N(3) H(3) -142.67 1_545 1_555 1_555 1_555 yes N(2) H(6) N(4) C(4) 41.83 4_564 1_555 1_555 1_555 yes N(2) H(6) N(4) H(4) -80.72 4_564 1_555 1_555 1_555 yes N(2) H(6) N(4) H(5) 162.43 4_564 1_555 1_555 1_555 yes _refine_diff_density_max 0.378 _refine_diff_density_min -0.357 _refine_diff_density_rms 0.058 #===END