# 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 09:48:10 # 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 : fft geo lsm data_hexamethylethylenediammonium _audit_creation_date '12-Sep-09 T09:48:10-00:00' _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 'Hexamethylethylenediammonium Dithiocyanate' _chemical_melting_point ? _chemical_formula_moiety 'C8 H22 N2, 2(C N S)' _chemical_formula_sum 'C10 H22 N4 S2' _chemical_formula_weight 262.44 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/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z _cell_length_a 9.0787(3) _cell_length_b 7.8491(2) _cell_length_c 10.5697(4) _cell_angle_alpha 90 _cell_angle_beta 98.575(2) _cell_angle_gamma 90 _cell_volume 744.77(4) _cell_formula_units_Z 2 _cell_measurement_temperature 123.1(5) _cell_measurement_reflns_used 12640 _cell_measurement_theta_min 3.8 _cell_measurement_theta_max 72.4 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description 'needle' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.170 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 284 #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.341 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8782 _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 32075 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.79 _diffrn_reflns_theta_max 45.2919 _diffrn_reflns_theta_full 45.2919 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measured_fraction_theta_full 0.977 _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^) + (0.05 P)^2^ + 0.03 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 6095 _reflns_number_observed 6095 _refine_ls_number_reflns 5363 _refine_ls_number_parameters 317 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.069 _refine_ls_R_factor_gt 0.03 _refine_ls_wR_factor_ref 0.055 _refine_ls_goodness_of_fit_ref 1.5949 _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) 0.69452(6) 0.40849(6) 0.18018(6) 0.026 1 4 N(1) 0.46256(7) 0.63083(9) 0.22158(7) 0.031 1 4 N(2) 0.83165(5) 0.41914(5) 0.57537(4) 0.019 1 4 C(1) 0.55977(6) 0.53936(6) 0.20317(5) 0.022 1 4 C(2) 0.95204(5) 0.42028(5) 0.49067(4) 0.02 1 4 C(3) 0.74793(6) 0.25486(7) 0.54891(6) 0.026 1 4 C(4) 0.89635(6) 0.42567(7) 0.71468(5) 0.024 1 4 C(5) 0.72530(5) 0.56462(7) 0.54472(5) 0.023 1 4 H(2A) 0.892462 0.411167 0.396834 0.044 1 4 H(2B) 1.017434 0.310862 0.517795 0.042 1 4 H(3A) 0.704567 0.25274 0.450198 0.047 1 4 H(3B) 0.662619 0.254293 0.607181 0.032 1 4 H(3C) 0.822323 0.152814 0.575861 0.035 1 4 H(4A) 0.804896 0.405315 0.764412 0.04 1 4 H(4B) 0.942785 0.547845 0.736506 0.037 1 4 H(4C) 0.981405 0.332253 0.728309 0.035 1 4 H(5A) 0.684177 0.559671 0.445613 0.036 1 4 H(5B) 0.637842 0.541106 0.598447 0.033 1 4 H(5C) 0.779459 0.682178 0.56899 0.023 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) 0.02639(7) 0.02246(7) 0.02961(7) -0.00315(3) 0.00090(5) 0.00114(3) N(1) 0.0286(2) 0.0310(3) 0.0366(3) 0.0050(2) 0.0118(2) 0.0046(2) N(2) 0.01901(15) 0.01900(15) 0.01881(15) -0.00081(11) 0.00515(12) -0.00008(11) C(1) 0.02306(17) 0.02129(17) 0.02279(17) 0.00213(14) 0.00411(14) -0.00120(14) C(2) 0.02012(15) 0.02031(16) 0.01939(15) -0.00215(11) 0.00577(12) -0.00024(11) C(3) 0.0282(2) 0.02211(18) 0.0308(2) -0.00264(16) 0.00977(17) -0.00515(15) C(4) 0.02465(18) 0.0286(2) 0.01904(15) 0.00089(14) 0.00545(13) 0.00156(15) C(5) 0.02072(16) 0.02307(17) 0.02657(19) 0.00160(14) 0.00555(14) 0.00295(13) 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) -0.00027 -0.000151 -0.000033 -0.000148 -0.00007 0.00003 -0.000304 0.000153 -0.00015 0.000166 #----------------------------------------------------------------------------# # 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) 6.37(9) 0 -0.07(2) -0.01(3) 0.01(2) -0.13(3) 0.15(4) 0.08(4) 0.05(3) -0.01(4) 0.06(3) 0.00(3) 0.02(3) -0.05(3) -0.04(3) 0.01(3) 0.00(3) -0.05(6) 0.09(5) -0.19(5) 0.00(6) 0.06(6) 0.03(5) 0.04(5) 0.04(5) 0.10(5) 0.984842 1.050288 1.050288 1.050288 1.050288 1.050288 2 3.6 2 3.6 4 3.6 6 3.6 8 3.6 N(1) 4.98(7) 0 0.03(3) -0.01(3) -0.05(3) 0.12(3) 0.05(3) 0.02(3) -0.01(3) 0.01(2) -0.03(3) -0.01(3) -0.03(2) -0.01(2) 0.02(2) 0.05(2) -0.004(19) -0.07(3) 0.00(3) -0.05(3) -0.03(3) -0.03(2) -0.01(3) -0.04(3) 0.00(2) -0.01(2) 0.995203 0.911975 0.911975 0.911975 0.911975 0.911975 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936 N(2) 5.05(4) 0 0.040(18) -0.045(17) -0.028(16) -0.025(15) -0.018(14) 0.045(17) -0.019(16) 0.040(15) 0.192(15) 0.002(13) -0.035(13) 0.016(14) -0.030(15) 0.006(13) -0.151(13) 0.040(19) -0.008(17) 0.015(16) -0.032(19) 0.015(17) -0.016(17) 0.013(18) 0.017(16) -0.011(16) 0.997229 0.997107 0.997107 0.997107 0.997107 0.997107 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936 C(1) 4.43(9) 0 0.02(3) 0.03(3) 0.15(4) 0.43(4) 0.05(3) 0.03(3) 0.02(2) -0.01(2) 0.01(3) 0.00(3) 0.00(3) 0.03(2) -0.02(2) 0.031(19) -0.005(18) 0.01(4) 0.01(3) 0.02(3) 0.06(3) 0.01(3) 0.00(3) 0.09(3) -0.07(2) -0.01(2) 0.999497 0.9478 0.9478 0.9478 0.9478 0.9478 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(2) 4.27(8) 0 0.06(2) 0.06(2) 0.02(3) 0.09(3) -0.09(2) -0.038(18) -0.07(2) -0.01(2) 0.22(3) -0.04(2) 0.01(2) 0.00(2) -0.03(2) -0.05(2) -0.19(2) 0.01(4) 0.00(3) 0.02(2) 0.02(3) 0.00(3) 0.06(2) 0.04(3) 0.04(2) 0.06(3) 1.000388 0.949991 0.949991 0.949991 0.949991 0.949991 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(3) 4.23(6) 0 0.15(2) 0.03(3) -0.01(3) 0.03(2) -0.06(2) -0.04(2) -0.03(2) -0.08(2) 0.15(3) 0.01(2) 0.02(2) -0.04(2) -0.01(2) 0.00(2) -0.18(2) 0.05(3) 0.02(3) -0.04(3) -0.03(3) 0.02(3) 0.04(3) 0.05(3) -0.02(3) 0.01(3) 0.997891 0.968803 0.968803 0.968803 0.968803 0.968803 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(4) 4.25(7) 0 -0.07(2) 0.05(2) 0.07(3) 0.06(2) 0.08(2) -0.04(2) -0.05(2) 0.06(2) 0.26(2) 0.01(2) 0.04(2) -0.03(2) -0.02(2) 0.00(2) -0.22(2) 0.03(3) -0.04(3) 0.00(3) 0.04(2) 0.00(3) -0.01(3) 0.03(3) 0.04(3) -0.04(3) 0.997891 0.968803 0.968803 0.968803 0.968803 0.968803 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(5) 4.29(7) 0 -0.05(2) 0.09(2) 0.01(2) -0.05(2) 0.03(2) -0.07(2) -0.09(2) 0.06(2) 0.23(2) -0.02(2) -0.03(2) 0.04(2) 0.04(2) 0.05(2) -0.18(2) 0.00(3) 0.01(3) -0.01(3) 0.02(2) 0.01(3) 0.00(3) 0.07(3) -0.05(3) -0.05(3) 0.997891 0.968803 0.968803 0.968803 0.968803 0.968803 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 H(2A) 0.90(4) 0 -0.11(3) 0.01(2) 0.09(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(2B) 0.97(4) 0 -0.03(2) 0.06(3) 0.07(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(3A) 0.86(4) 0 0.00(3) 0.00(3) 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(3B) 0.75(3) 0 0.00(2) -0.03(2) 0.07(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(3C) 0.83(3) 0 0.02(2) 0.03(2) 0.17(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(4A) 0.79(4) 0 0.01(2) 0.00(2) 0.05(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(4B) 0.83(4) 0 -0.02(2) -0.02(2) 0.11(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(4C) 0.76(3) 0 -0.04(2) 0.07(2) 0.08(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(5A) 0.84(4) 0 0.02(2) -0.02(3) 0.05(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(5B) 0.87(3) 0 0.02(2) 0.06(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(5C) 0.74(3) 0 0.06(2) -0.074(19) 0.05(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 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 N(1) C(1) Z N(1) S(1) Y N(2) C(5) Z N(2) C(3) Y C(1) N(1) Z C(1) S(1) Y C(2) H(2A) Z C(2) H(2B) Y C(3) H(3C) Z C(3) H(3A) Y C(4) H(4A) Z C(4) H(4C) Y C(5) H(5B) Z C(5) H(5C) Y H(2A) C(2) Z H(2A) H(2B) Y H(2B) C(2) Z H(2B) H(2A) Y H(3A) C(3) Z H(3A) H(3C) Y H(3B) C(3) Z H(3B) H(3C) Y H(3C) C(3) Z H(3C) H(3A) Y H(4A) C(4) Z H(4A) H(4B) Y H(4B) C(4) Z H(4B) H(4A) Y H(4C) C(4) Z H(4C) H(4A) Y H(5A) C(5) Z H(5A) H(5B) Y H(5B) C(5) Z H(5B) H(5C) Y H(5C) C(5) Z H(5C) H(5B) 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) 1.6430(8) 1_555 1_555 yes N(1) C(1) 1.1762(8) 1_555 1_555 yes N(2) C(2) 1.5126(6) 1_555 1_555 yes N(2) C(3) 1.5017(6) 1_555 1_555 yes N(2) C(4) 1.5026(6) 1_555 1_555 yes N(2) C(5) 1.4993(6) 1_555 1_555 yes C(2) C(2) 1.5205(8) 1_555 3_766 yes C(2) H(2A) 1.0590 1_555 1_555 yes C(2) H(2B) 1.0590 1_555 1_555 yes C(3) H(3A) 1.0590 1_555 1_555 yes C(3) H(3B) 1.0590 1_555 1_555 yes C(3) H(3C) 1.0590 1_555 1_555 yes C(4) H(4A) 1.0590 1_555 1_555 yes C(4) H(4B) 1.0590 1_555 1_555 yes C(4) H(4C) 1.0590 1_555 1_555 yes C(5) H(5A) 1.0590 1_555 1_555 yes C(5) H(5B) 1.0590 1_555 1_555 yes C(5) H(5C) 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(2) N(2) C(3) 106.57(4) 1_555 1_555 1_555 yes C(2) N(2) C(4) 111.62(4) 1_555 1_555 1_555 yes C(2) N(2) C(5) 111.50(4) 1_555 1_555 1_555 yes C(3) N(2) C(4) 108.96(4) 1_555 1_555 1_555 yes C(3) N(2) C(5) 108.78(4) 1_555 1_555 1_555 yes C(4) N(2) C(5) 109.32(4) 1_555 1_555 1_555 yes S(1) C(1) N(1) 178.61(6) 1_555 1_555 1_555 yes N(2) C(2) C(2) 112.24(4) 1_555 1_555 3_766 yes N(2) C(2) H(2A) 103.93 1_555 1_555 1_555 yes N(2) C(2) H(2B) 105.09 1_555 1_555 1_555 yes C(2) C(2) H(2A) 112.32 3_766 1_555 1_555 yes C(2) C(2) H(2B) 110.20 3_766 1_555 1_555 yes H(2A) C(2) H(2B) 112.72 1_555 1_555 1_555 yes N(2) C(3) H(3A) 107.49 1_555 1_555 1_555 yes N(2) C(3) H(3B) 106.80 1_555 1_555 1_555 yes N(2) C(3) H(3C) 108.34 1_555 1_555 1_555 yes H(3A) C(3) H(3B) 112.10 1_555 1_555 1_555 yes H(3A) C(3) H(3C) 112.43 1_555 1_555 1_555 yes H(3B) C(3) H(3C) 109.44 1_555 1_555 1_555 yes N(2) C(4) H(4A) 105.09 1_555 1_555 1_555 yes N(2) C(4) H(4B) 109.22 1_555 1_555 1_555 yes N(2) C(4) H(4C) 106.28 1_555 1_555 1_555 yes H(4A) C(4) H(4B) 110.15 1_555 1_555 1_555 yes H(4A) C(4) H(4C) 115.96 1_555 1_555 1_555 yes H(4B) C(4) H(4C) 109.81 1_555 1_555 1_555 yes N(2) C(5) H(5A) 107.85 1_555 1_555 1_555 yes N(2) C(5) H(5B) 105.16 1_555 1_555 1_555 yes N(2) C(5) H(5C) 110.52 1_555 1_555 1_555 yes H(5A) C(5) H(5B) 110.01 1_555 1_555 1_555 yes H(5A) C(5) H(5C) 110.73 1_555 1_555 1_555 yes H(5B) C(5) H(5C) 112.34 1_555 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(3) N(2) C(2) H(2A) 59.32 1_555 1_555 1_555 1_555 yes C(3) N(2) C(2) H(2B) -59.30 1_555 1_555 1_555 1_555 yes C(2) N(2) C(3) H(3A) -58.81 1_555 1_555 1_555 1_555 yes C(2) N(2) C(3) H(3B) -179.28 1_555 1_555 1_555 1_555 yes C(2) N(2) C(3) H(3C) 62.92 1_555 1_555 1_555 1_555 yes C(4) N(2) C(2) H(2A) 178.16 1_555 1_555 1_555 1_555 yes C(4) N(2) C(2) H(2B) 59.55 1_555 1_555 1_555 1_555 yes C(2) N(2) C(4) H(4A) -171.61 1_555 1_555 1_555 1_555 yes C(2) N(2) C(4) H(4B) 70.23 1_555 1_555 1_555 1_555 yes C(2) N(2) C(4) H(4C) -48.17 1_555 1_555 1_555 1_555 yes C(5) N(2) C(2) H(2A) -59.25 1_555 1_555 1_555 1_555 yes C(5) N(2) C(2) H(2B) -177.87 1_555 1_555 1_555 1_555 yes C(2) N(2) C(5) H(5A) 54.18 1_555 1_555 1_555 1_555 yes C(2) N(2) C(5) H(5B) 171.55 1_555 1_555 1_555 1_555 yes C(2) N(2) C(5) H(5C) -66.99 1_555 1_555 1_555 1_555 yes C(4) N(2) C(3) H(3A) -179.38 1_555 1_555 1_555 1_555 yes C(4) N(2) C(3) H(3B) 60.15 1_555 1_555 1_555 1_555 yes C(4) N(2) C(3) H(3C) -57.65 1_555 1_555 1_555 1_555 yes C(3) N(2) C(4) H(4A) -54.19 1_555 1_555 1_555 1_555 yes C(3) N(2) C(4) H(4B) -172.35 1_555 1_555 1_555 1_555 yes C(3) N(2) C(4) H(4C) 69.25 1_555 1_555 1_555 1_555 yes C(5) N(2) C(3) H(3A) 61.53 1_555 1_555 1_555 1_555 yes C(5) N(2) C(3) H(3B) -58.95 1_555 1_555 1_555 1_555 yes C(5) N(2) C(3) H(3C) -176.75 1_555 1_555 1_555 1_555 yes C(3) N(2) C(5) H(5A) -63.06 1_555 1_555 1_555 1_555 yes C(3) N(2) C(5) H(5B) 54.31 1_555 1_555 1_555 1_555 yes C(3) N(2) C(5) H(5C) 175.77 1_555 1_555 1_555 1_555 yes C(5) N(2) C(4) H(4A) 64.57 1_555 1_555 1_555 1_555 yes C(5) N(2) C(4) H(4B) -53.60 1_555 1_555 1_555 1_555 yes C(5) N(2) C(4) H(4C) -172.00 1_555 1_555 1_555 1_555 yes C(4) N(2) C(5) H(5A) 178.08 1_555 1_555 1_555 1_555 yes C(4) N(2) C(5) H(5B) -64.56 1_555 1_555 1_555 1_555 yes C(4) N(2) C(5) H(5C) 56.90 1_555 1_555 1_555 1_555 yes C(2) C(2) N(2) C(3) -179.08(5) 3_766 1_555 1_555 1_555 yes C(2) C(2) N(2) C(4) -60.23(4) 3_766 1_555 1_555 1_555 yes C(2) C(2) N(2) C(5) 62.36(4) 3_766 1_555 1_555 1_555 yes N(2) C(2) H(2A) H(2B) -113.24 1_555 1_555 1_555 1_555 yes N(2) C(2) H(2B) H(2A) 112.53 1_555 1_555 1_555 1_555 yes C(2) C(2) H(2A) H(2B) 125.20 3_766 1_555 1_555 1_555 yes C(2) C(2) H(2B) H(2A) -126.35 3_766 1_555 1_555 1_555 yes N(2) C(3) H(3A) H(3B) -117.07 1_555 1_555 1_555 1_555 yes N(2) C(3) H(3A) H(3C) 119.14 1_555 1_555 1_555 1_555 yes N(2) C(3) H(3B) H(3A) 117.48 1_555 1_555 1_555 1_555 yes N(2) C(3) H(3B) H(3C) -117.07 1_555 1_555 1_555 1_555 yes N(2) C(3) H(3C) H(3A) -118.64 1_555 1_555 1_555 1_555 yes N(2) C(3) H(3C) H(3B) 116.10 1_555 1_555 1_555 1_555 yes H(3B) C(3) H(3A) H(3C) -123.79 1_555 1_555 1_555 1_555 yes H(3A) C(3) H(3B) H(3C) 125.45 1_555 1_555 1_555 1_555 yes H(3C) C(3) H(3A) H(3B) 123.79 1_555 1_555 1_555 1_555 yes H(3A) C(3) H(3C) H(3B) -125.26 1_555 1_555 1_555 1_555 yes H(3C) C(3) H(3B) H(3A) -125.45 1_555 1_555 1_555 1_555 yes H(3B) C(3) H(3C) H(3A) 125.26 1_555 1_555 1_555 1_555 yes N(2) C(4) H(4A) H(4B) -117.53 1_555 1_555 1_555 1_555 yes N(2) C(4) H(4A) H(4C) 117.01 1_555 1_555 1_555 1_555 yes N(2) C(4) H(4B) H(4A) 114.94 1_555 1_555 1_555 1_555 yes N(2) C(4) H(4B) H(4C) -116.17 1_555 1_555 1_555 1_555 yes N(2) C(4) H(4C) H(4A) -116.35 1_555 1_555 1_555 1_555 yes N(2) C(4) H(4C) H(4B) 118.01 1_555 1_555 1_555 1_555 yes H(4B) C(4) H(4A) H(4C) -125.46 1_555 1_555 1_555 1_555 yes H(4A) C(4) H(4B) H(4C) 128.89 1_555 1_555 1_555 1_555 yes H(4C) C(4) H(4A) H(4B) 125.46 1_555 1_555 1_555 1_555 yes H(4A) C(4) H(4C) H(4B) -125.64 1_555 1_555 1_555 1_555 yes H(4C) C(4) H(4B) H(4A) -128.89 1_555 1_555 1_555 1_555 yes H(4B) C(4) H(4C) H(4A) 125.64 1_555 1_555 1_555 1_555 yes N(2) C(5) H(5A) H(5B) 114.19 1_555 1_555 1_555 1_555 yes N(2) C(5) H(5A) H(5C) -121.04 1_555 1_555 1_555 1_555 yes N(2) C(5) H(5B) H(5A) -115.89 1_555 1_555 1_555 1_555 yes N(2) C(5) H(5B) H(5C) 120.26 1_555 1_555 1_555 1_555 yes N(2) C(5) H(5C) H(5A) 119.45 1_555 1_555 1_555 1_555 yes N(2) C(5) H(5C) H(5B) -117.11 1_555 1_555 1_555 1_555 yes H(5B) C(5) H(5A) H(5C) 124.77 1_555 1_555 1_555 1_555 yes H(5A) C(5) H(5B) H(5C) -123.85 1_555 1_555 1_555 1_555 yes H(5C) C(5) H(5A) H(5B) -124.77 1_555 1_555 1_555 1_555 yes H(5A) C(5) H(5C) H(5B) 123.44 1_555 1_555 1_555 1_555 yes H(5C) C(5) H(5B) H(5A) 123.85 1_555 1_555 1_555 1_555 yes H(5B) C(5) H(5C) H(5A) -123.44 1_555 1_555 1_555 1_555 yes C(3) H(3A) H(3B) H(3C) -32.67 1_555 1_555 1_555 1_555 yes C(3) H(3A) H(3C) H(3B) 32.83 1_555 1_555 1_555 1_555 yes H(3C) H(3A) H(3B) C(3) 32.67 1_555 1_555 1_555 1_555 yes H(3B) H(3A) H(3C) C(3) -32.83 1_555 1_555 1_555 1_555 yes C(3) H(3B) H(3C) H(3A) -31.46 1_555 1_555 1_555 1_555 yes H(3A) H(3B) H(3C) C(3) 31.46 1_555 1_555 1_555 1_555 yes C(4) H(4A) H(4B) H(4C) -30.35 1_555 1_555 1_555 1_555 yes C(4) H(4A) H(4C) H(4B) 33.06 1_555 1_555 1_555 1_555 yes H(4C) H(4A) H(4B) C(4) 30.35 1_555 1_555 1_555 1_555 yes H(4B) H(4A) H(4C) C(4) -33.06 1_555 1_555 1_555 1_555 yes C(4) H(4B) H(4C) H(4A) -30.20 1_555 1_555 1_555 1_555 yes H(4A) H(4B) H(4C) C(4) 30.20 1_555 1_555 1_555 1_555 yes C(5) H(5A) H(5B) H(5C) 32.34 1_555 1_555 1_555 1_555 yes C(5) H(5A) H(5C) H(5B) -32.67 1_555 1_555 1_555 1_555 yes H(5C) H(5A) H(5B) C(5) -32.34 1_555 1_555 1_555 1_555 yes H(5B) H(5A) H(5C) C(5) 32.67 1_555 1_555 1_555 1_555 yes C(5) H(5B) H(5C) H(5A) 33.44 1_555 1_555 1_555 1_555 yes H(5A) H(5B) H(5C) C(5) -33.44 1_555 1_555 1_555 1_555 yes _refine_diff_density_max 0.208 _refine_diff_density_min -0.366 _refine_diff_density_rms 0.054 #===END