#\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2016-06-13 at 19:31:37 # Using CIFtbx version 3.0.4 1 Sep 2006 # Dictionary name : cif_core.dic # Dictionary vers : 2.4.3 # Request file : c:\nauka\wingx\files\archive.reqdat # CIF files read : new php643_od #------------------ SECTION 1. GLOBAL INFORMATION ---------------------------# data_global #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2016-06-13 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_update_record ? #============================================================================== # # SUBMISSION DETAILS # Name and address of author for correspondence _publ_contact_author_name 'Justyna Kalinowska-T\/lu\'scik' _publ_contact_author_address ; Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Krak\'ow, Poland ; _publ_contact_author_email 'kalinows@chemia.uj.edu.pl' _publ_contact_author_fax '48126340515' _publ_contact_author_phone '48126632268' _publ_contact_letter ; Submission dated :2016-06-13 Please consider this CIF for submission to the Cambridge Crystallographic Data Centre. I certify that all authors have seen and approved of this submission, that all have made significant scientific contributions to the work reported, and that all share responsibility and accountability for the results. This CIF is submitted as part of a journal submission Justyna Kalinowska-Tluscik ; #============================================================================== # # TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address ? ? ;? ; #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_new _audit_creation_date 2016-06-13T19:31:37-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_formula_sum 'C17 H20 N6 O' _chemical_formula_moiety 'C17 H20 N6 O' _chemical_formula_weight 324.39 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.3572(14) _cell_length_b 14.6849(12) _cell_length_c 12.2349(17) _cell_angle_alpha 90 _cell_angle_beta 110.771(17) _cell_angle_gamma 90 _cell_volume 1571.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 2606 _cell_measurement_theta_min 3.542 _cell_measurement_theta_max 27.625 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour white _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.371 _exptl_crystal_F_000 688 #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.091 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.64653 _exptl_absorpt_correction_T_max 1 _shelx_estimated_absorpt_T_min 0.973 _shelx_estimated_absorpt_T_max 0.995 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator mirror _diffrn_detector_area_resol_mean 10.3756 _diffrn_orient_matrix_ub_11 0.0225895 _diffrn_orient_matrix_ub_12 0.0463274 _diffrn_orient_matrix_ub_13 0.0032365 _diffrn_orient_matrix_ub_21 -0.0346858 _diffrn_orient_matrix_ub_22 0.003759 _diffrn_orient_matrix_ub_23 -0.0616356 _diffrn_orient_matrix_ub_31 -0.0696489 _diffrn_orient_matrix_ub_32 0.013136 _diffrn_orient_matrix_ub_33 0.0061707 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0728 _diffrn_reflns_av_unetI/netI 0.097 _diffrn_reflns_number 9504 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.297 _diffrn_reflns_theta_max 28.542 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_full 0.868 _diffrn_measured_fraction_theta_max 0.8 _diffrn_reflns_Laue_measured_fraction_full 0.868 _diffrn_reflns_Laue_measured_fraction_max 0.8 _diffrn_reflns_point_group_measured_fraction_full 0.868 _diffrn_reflns_point_group_measured_fraction_max 0.8 _reflns_Friedel_coverage 0 _reflns_number_total 9504 _reflns_number_gt 6093 _reflns_threshold_expression 'I > 2\s(I)' #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION # #----------------------------------------------------------------------------# _atom_sites_solution_hydrogens mixed #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refined as a 2-component perfect twin. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1454P)^2^+1.1665P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 9504 _refine_ls_number_parameters 227 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.1515 _refine_ls_R_factor_gt 0.1095 _refine_ls_wR_factor_ref 0.321 _refine_ls_wR_factor_gt 0.2831 _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_restrained_S_all 1.105 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.401 _refine_diff_density_min -0.417 _refine_diff_density_rms 0.102 #----------------------------------------------------------------------------# # CONSTRAINTS AND RESTRAINTS # #----------------------------------------------------------------------------# #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O8 O 0.1649(4) -0.0009(3) 1.0082(4) 0.0261(9) Uani 1 1 d . . . . . N2 N 0.0317(5) -0.3033(3) 0.8567(5) 0.0277(12) Uani 1 1 d . . . . . N3 N -0.0088(5) -0.3291(3) 0.7486(5) 0.0276(11) Uani 1 1 d . . . . . N7 N 0.0671(6) -0.0320(3) 0.8152(4) 0.0251(11) Uani 1 1 d . . . . . N1 N 0.0536(5) -0.2113(3) 0.8547(4) 0.0205(10) Uani 1 1 d . . . . . C8 C 0.1147(6) -0.0562(4) 0.9286(5) 0.0216(12) Uani 1 1 d . . . . . N13 N 0.6064(5) -0.1254(3) 1.0015(5) 0.0298(12) Uani 1 1 d D . . . . C14 C 0.5851(6) -0.2087(4) 0.9480(5) 0.0242(12) Uani 1 1 d . . . . . C61 C -0.1438(7) -0.0628(4) 0.6305(6) 0.0299(14) Uani 1 1 d . . . . . H61A H -0.1485 0.0033 0.6135 0.036 Uiso 1 1 calc R U . . . H61B H -0.168 -0.0955 0.5554 0.036 Uiso 1 1 calc R U . . . N4 N -0.0151(5) -0.2576(3) 0.6757(4) 0.0260(11) Uani 1 1 d . . . . . C5 C 0.0232(6) -0.1844(4) 0.7447(5) 0.0204(12) Uani 1 1 d . . . . . C11 C 0.3903(6) -0.1831(4) 1.0174(5) 0.0278(13) Uani 1 1 d . . . . . C18 C 0.4055(7) -0.3339(4) 0.9051(6) 0.0289(14) Uani 1 1 d . . . . . H18 H 0.3155 -0.362 0.908 0.035 Uiso 1 1 calc R U . . . C10 C 0.2532(6) -0.1914(4) 1.0521(5) 0.0249(13) Uani 1 1 d . . . . . H10A H 0.2733 -0.158 1.1263 0.03 Uiso 1 1 calc R U . . . H10B H 0.2391 -0.2564 1.0672 0.03 Uiso 1 1 calc R U . . . C6 C 0.0209(7) -0.0870(4) 0.7093(5) 0.0234(13) Uani 1 1 d . . . . . C63 C 0.1322(7) -0.0701(4) 0.6430(6) 0.0290(14) Uani 1 1 d . . . . . H63A H 0.0993 -0.1081 0.5715 0.035 Uiso 1 1 calc R U . . . H63B H 0.1235 -0.0056 0.6181 0.035 Uiso 1 1 calc R U . . . C64 C 0.3008(7) -0.0908(5) 0.7129(7) 0.0356(16) Uani 1 1 d . . . . . H64A H 0.3358 -0.0527 0.7832 0.046 Uiso 1 1 calc R U . . . H64B H 0.3623 -0.0778 0.6645 0.046 Uiso 1 1 calc R U . . . H64C H 0.3119 -0.1552 0.7355 0.046 Uiso 1 1 calc R U . . . C17 C 0.4924(7) -0.3761(4) 0.8505(6) 0.0344(15) Uani 1 1 d . . . . . H17 H 0.4624 -0.4344 0.8165 0.041 Uiso 1 1 calc R U . . . C15 C 0.6731(7) -0.2515(4) 0.8928(6) 0.0314(15) Uani 1 1 d . . . . . H15 H 0.7631 -0.2238 0.8894 0.038 Uiso 1 1 calc R U . . . C9 C 0.1025(6) -0.1551(4) 0.9610(5) 0.0225(12) Uani 1 1 d . . . . . H9 H 0.0214 -0.159 0.9964 0.027 Uiso 1 1 calc R U . . . C12 C 0.4897(6) -0.1102(4) 1.0444(6) 0.0291(13) Uani 1 1 d D . . . . H12 H 0.4798 -0.0575 1.0861 0.035 Uiso 1 1 calc R U . . . C19 C 0.4517(7) -0.2481(4) 0.9566(6) 0.0288(14) Uani 1 1 d . . . . . C62 C -0.2637(7) -0.0850(5) 0.6804(7) 0.0383(17) Uani 1 1 d . . . . . H62A H -0.2673 -0.151 0.6906 0.05 Uiso 1 1 calc R U . . . H62B H -0.3633 -0.0637 0.627 0.05 Uiso 1 1 calc R U . . . H62C H -0.2394 -0.0548 0.7563 0.05 Uiso 1 1 calc R U . . . C16 C 0.6259(7) -0.3350(5) 0.8436(6) 0.0357(16) Uani 1 1 d . . . . . H16 H 0.6833 -0.3657 0.8045 0.043 Uiso 1 1 calc R U . . . H7 H 0.068(7) 0.031(5) 0.802(6) 0.040(18) Uiso 1 1 d . . . . . H13 H 0.688(6) -0.082(4) 1.008(8) 0.5(3) Uiso 1 1 d D . . . . 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 O8 0.030(2) 0.0215(18) 0.029(2) -0.0064(17) 0.0144(19) -0.0048(17) N2 0.028(3) 0.016(2) 0.041(3) -0.002(2) 0.015(2) -0.002(2) N3 0.029(3) 0.022(2) 0.031(3) -0.004(2) 0.010(2) -0.005(2) N7 0.039(3) 0.010(2) 0.030(3) 0.002(2) 0.016(2) 0.000(2) N1 0.024(2) 0.012(2) 0.029(3) 0.001(2) 0.013(2) -0.0007(18) C8 0.022(3) 0.020(3) 0.026(3) 0.000(2) 0.013(2) 0.000(2) N13 0.029(3) 0.023(3) 0.038(3) -0.002(2) 0.012(2) -0.003(2) C14 0.023(3) 0.020(3) 0.026(3) 0.002(3) 0.005(2) -0.003(2) C61 0.036(3) 0.024(3) 0.026(3) 0.005(3) 0.006(3) 0.010(3) N4 0.031(3) 0.019(2) 0.027(3) 0.002(2) 0.009(2) 0.001(2) C5 0.020(3) 0.022(3) 0.020(3) 0.000(2) 0.008(2) 0.004(2) C11 0.030(3) 0.023(3) 0.027(3) 0.002(3) 0.006(3) -0.002(2) C18 0.028(3) 0.024(3) 0.035(4) 0.002(3) 0.010(3) -0.003(3) C10 0.030(3) 0.024(3) 0.021(3) 0.004(2) 0.010(2) -0.002(2) C6 0.034(3) 0.015(3) 0.021(3) 0.001(2) 0.009(3) 0.003(2) C63 0.046(4) 0.017(3) 0.026(3) 0.004(3) 0.015(3) -0.002(3) C64 0.040(4) 0.028(4) 0.045(4) -0.010(3) 0.022(3) -0.007(3) C17 0.036(3) 0.022(3) 0.042(4) 0.000(3) 0.009(3) 0.001(3) C15 0.022(3) 0.035(4) 0.037(4) -0.001(3) 0.009(3) -0.003(2) C9 0.025(3) 0.018(3) 0.028(3) 0.001(2) 0.014(3) -0.002(2) C12 0.028(3) 0.026(3) 0.030(3) -0.007(3) 0.008(3) -0.004(2) C19 0.031(3) 0.022(3) 0.033(4) 0.005(3) 0.011(3) 0.002(2) C62 0.030(3) 0.038(4) 0.039(4) -0.005(3) 0.004(3) 0.006(3) C16 0.030(3) 0.033(4) 0.044(4) 0.000(3) 0.014(3) 0.004(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O8 C8 1.225(7) . ? N2 N3 1.296(7) . ? N2 N1 1.368(6) . ? N3 N4 1.365(7) . ? N7 C8 1.346(8) . ? N7 C6 1.457(8) . ? N7 H7 0.95(8) . ? N1 C5 1.333(7) . ? N1 C9 1.469(7) . ? C8 C9 1.521(8) . ? N13 C14 1.367(7) . ? N13 C12 1.387(7) . ? N13 H13 0.982(18) . ? C14 C15 1.387(8) . ? C14 C19 1.414(8) . ? C61 C62 1.490(9) . ? C61 C6 1.542(8) . ? C61 H61A 0.99 . ? C61 H61B 0.99 . ? N4 C5 1.336(7) . ? C5 C6 1.493(8) . ? C11 C12 1.378(8) . ? C11 C19 1.448(8) . ? C11 C10 1.493(8) . ? C18 C17 1.370(9) . ? C18 C19 1.406(8) . ? C18 H18 0.95 . ? C10 C9 1.550(8) . ? C10 H10A 0.99 . ? C10 H10B 0.99 . ? C6 C63 1.549(8) . ? C63 C64 1.535(9) . ? C63 H63A 0.99 . ? C63 H63B 0.99 . ? C64 H64A 0.98 . ? C64 H64B 0.98 . ? C64 H64C 0.98 . ? C17 C16 1.417(9) . ? C17 H17 0.95 . ? C15 C16 1.369(9) . ? C15 H15 0.95 . ? C9 H9 1 . ? C12 H12 0.95 . ? C62 H62A 0.98 . ? C62 H62B 0.98 . ? C62 H62C 0.98 . ? C16 H16 0.95 . ? 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_3 _geom_angle_publ_flag N3 N2 N1 105.2(5) . . ? N2 N3 N4 111.8(5) . . ? C8 N7 C6 131.0(5) . . ? C8 N7 H7 115(4) . . ? C6 N7 H7 114(4) . . ? C5 N1 N2 109.3(5) . . ? C5 N1 C9 127.9(4) . . ? N2 N1 C9 122.7(4) . . ? O8 C8 N7 122.5(5) . . ? O8 C8 C9 118.0(5) . . ? N7 C8 C9 119.5(5) . . ? C14 N13 C12 108.9(5) . . ? C14 N13 H13 127(3) . . ? C12 N13 H13 124(3) . . ? N13 C14 C15 128.8(5) . . ? N13 C14 C19 108.3(5) . . ? C15 C14 C19 122.9(5) . . ? C62 C61 C6 115.2(5) . . ? C62 C61 H61A 108.5 . . ? C6 C61 H61A 108.5 . . ? C62 C61 H61B 108.5 . . ? C6 C61 H61B 108.5 . . ? H61A C61 H61B 107.5 . . ? C5 N4 N3 105.4(5) . . ? N1 C5 N4 108.3(5) . . ? N1 C5 C6 123.6(5) . . ? N4 C5 C6 127.9(5) . . ? C12 C11 C19 106.1(5) . . ? C12 C11 C10 124.8(6) . . ? C19 C11 C10 129.0(5) . . ? C17 C18 C19 118.9(5) . . ? C17 C18 H18 120.6 . . ? C19 C18 H18 120.6 . . ? C11 C10 C9 115.0(5) . . ? C11 C10 H10A 108.5 . . ? C9 C10 H10A 108.5 . . ? C11 C10 H10B 108.5 . . ? C9 C10 H10B 108.5 . . ? H10A C10 H10B 107.5 . . ? N7 C6 C5 107.6(5) . . ? N7 C6 C61 110.1(5) . . ? C5 C6 C61 108.1(5) . . ? N7 C6 C63 109.6(5) . . ? C5 C6 C63 111.2(5) . . ? C61 C6 C63 110.2(5) . . ? C64 C63 C6 115.2(5) . . ? C64 C63 H63A 108.5 . . ? C6 C63 H63A 108.5 . . ? C64 C63 H63B 108.5 . . ? C6 C63 H63B 108.5 . . ? H63A C63 H63B 107.5 . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C18 C17 C16 121.6(6) . . ? C18 C17 H17 119.2 . . ? C16 C17 H17 119.2 . . ? C16 C15 C14 117.8(5) . . ? C16 C15 H15 121.1 . . ? C14 C15 H15 121.1 . . ? N1 C9 C8 109.6(4) . . ? N1 C9 C10 111.2(4) . . ? C8 C9 C10 112.5(4) . . ? N1 C9 H9 107.8 . . ? C8 C9 H9 107.8 . . ? C10 C9 H9 107.8 . . ? C11 C12 N13 109.8(5) . . ? C11 C12 H12 125.1 . . ? N13 C12 H12 125.1 . . ? C18 C19 C14 118.2(5) . . ? C18 C19 C11 134.9(5) . . ? C14 C19 C11 106.8(5) . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C15 C16 C17 120.6(6) . . ? C15 C16 H16 119.7 . . ? C17 C16 H16 119.7 . . ? 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 N1 N2 N3 N4 -0.3(5) . . . . ? N3 N2 N1 C5 0.9(5) . . . . ? N3 N2 N1 C9 -179.4(4) . . . . ? C6 N7 C8 O8 172.0(5) . . . . ? C6 N7 C8 C9 -9.7(8) . . . . ? C12 N13 C14 C15 179.8(6) . . . . ? C12 N13 C14 C19 -0.1(7) . . . . ? N2 N3 N4 C5 -0.4(6) . . . . ? N2 N1 C5 N4 -1.2(6) . . . . ? C9 N1 C5 N4 179.1(5) . . . . ? N2 N1 C5 C6 174.0(4) . . . . ? C9 N1 C5 C6 -5.7(8) . . . . ? N3 N4 C5 N1 1.0(6) . . . . ? N3 N4 C5 C6 -173.9(5) . . . . ? C12 C11 C10 C9 92.3(7) . . . . ? C19 C11 C10 C9 -91.4(7) . . . . ? C8 N7 C6 C5 4.0(8) . . . . ? C8 N7 C6 C61 121.6(6) . . . . ? C8 N7 C6 C63 -117.1(6) . . . . ? N1 C5 C6 N7 3.8(7) . . . . ? N4 C5 C6 N7 178.0(5) . . . . ? N1 C5 C6 C61 -115.1(6) . . . . ? N4 C5 C6 C61 59.1(7) . . . . ? N1 C5 C6 C63 123.9(6) . . . . ? N4 C5 C6 C63 -61.9(7) . . . . ? C62 C61 C6 N7 -64.9(7) . . . . ? C62 C61 C6 C5 52.4(7) . . . . ? C62 C61 C6 C63 174.1(6) . . . . ? N7 C6 C63 C64 58.1(6) . . . . ? C5 C6 C63 C64 -60.8(7) . . . . ? C61 C6 C63 C64 179.4(6) . . . . ? C19 C18 C17 C16 -0.9(10) . . . . ? N13 C14 C15 C16 -178.9(6) . . . . ? C19 C14 C15 C16 1.0(10) . . . . ? C5 N1 C9 C8 0.2(7) . . . . ? N2 N1 C9 C8 -179.5(4) . . . . ? C5 N1 C9 C10 -124.8(5) . . . . ? N2 N1 C9 C10 55.5(6) . . . . ? O8 C8 C9 N1 -174.8(4) . . . . ? N7 C8 C9 N1 6.8(6) . . . . ? O8 C8 C9 C10 -50.6(6) . . . . ? N7 C8 C9 C10 131.0(5) . . . . ? C11 C10 C9 N1 67.1(6) . . . . ? C11 C10 C9 C8 -56.3(6) . . . . ? C19 C11 C12 N13 1.5(7) . . . . ? C10 C11 C12 N13 178.5(5) . . . . ? C14 N13 C12 C11 -0.9(7) . . . . ? C17 C18 C19 C14 1.1(9) . . . . ? C17 C18 C19 C11 178.1(7) . . . . ? N13 C14 C19 C18 178.7(6) . . . . ? C15 C14 C19 C18 -1.2(10) . . . . ? N13 C14 C19 C11 1.0(7) . . . . ? C15 C14 C19 C11 -178.9(6) . . . . ? C12 C11 C19 C18 -178.7(7) . . . . ? C10 C11 C19 C18 4.4(12) . . . . ? C12 C11 C19 C14 -1.5(7) . . . . ? C10 C11 C19 C14 -178.3(6) . . . . ? C14 C15 C16 C17 -0.7(10) . . . . ? C18 C17 C16 C15 0.7(11) . . . . ? # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ # END of CIF