#\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2016-06-12 at 13:34:36 # 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 : php661 php661_od #------------------ SECTION 1. GLOBAL INFORMATION ---------------------------# data_global #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2016-06-12 _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_php661 _audit_creation_date 2016-06-12T13:34:36-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_formula_sum 'C15 H17 N5 O' _chemical_formula_moiety 'C15 H17 N5 O' _chemical_formula_weight 283.33 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_space_group_name_Hall '-P 2yab' _cell_length_a 6.9311(4) _cell_length_b 19.6495(9) _cell_length_c 10.2901(5) _cell_angle_alpha 90 _cell_angle_beta 104.068(5) _cell_angle_gamma 90 _cell_volume 1359.40(12) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 2007 _cell_measurement_theta_min 2.9033 _cell_measurement_theta_max 28.4972 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour white _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.07 _exptl_crystal_density_diffrn 1.384 _exptl_crystal_F_000 600 #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.092 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.74416 _exptl_absorpt_correction_T_max 1 _shelx_estimated_absorpt_T_min 0.973 _shelx_estimated_absorpt_T_max 0.994 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 298(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 -0.0168136 _diffrn_orient_matrix_ub_12 -0.009882 _diffrn_orient_matrix_ub_13 0.062616 _diffrn_orient_matrix_ub_21 -0.0711507 _diffrn_orient_matrix_ub_22 -0.0242236 _diffrn_orient_matrix_ub_23 -0.0328713 _diffrn_orient_matrix_ub_31 0.0760144 _diffrn_orient_matrix_ub_32 -0.0248836 _diffrn_orient_matrix_ub_33 0.0070894 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0671 _diffrn_reflns_av_unetI/netI 0.1106 _diffrn_reflns_number 11153 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.909 _diffrn_reflns_theta_max 28.56 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.922 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.922 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.922 _reflns_Friedel_coverage 0 _reflns_number_total 3202 _reflns_number_gt 1960 _reflns_threshold_expression 'I > 2\s(I)' #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION # #----------------------------------------------------------------------------# _atom_sites_solution_hydrogens mixed #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0341P)^2^+0.2279P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 3202 _refine_ls_number_parameters 194 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1096 _refine_ls_R_factor_gt 0.054 _refine_ls_wR_factor_ref 0.1213 _refine_ls_wR_factor_gt 0.0957 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.271 _refine_diff_density_min -0.286 _refine_diff_density_rms 0.061 #----------------------------------------------------------------------------# # 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 N3 N 0.2062(3) 0.22923(8) 0.69098(16) 0.0230(4) Uani 1 1 d . . . . . O8 O 0.4703(2) 0.43013(7) 0.38103(14) 0.0286(4) Uani 1 1 d . . . . . N7 N 0.3716(3) 0.43515(9) 0.57431(16) 0.0222(4) Uani 1 1 d . . . . . N1 N 0.2626(2) 0.30339(8) 0.55514(15) 0.0177(4) Uani 1 1 d . . . . . C9 C 0.3082(3) 0.33165(9) 0.43472(19) 0.0182(5) Uani 1 1 d . . . . . H9 H 0.4127 0.3035 0.413 0.022 Uiso 1 1 calc R U . . . N4 N 0.2179(3) 0.29083(8) 0.75465(16) 0.0218(4) Uani 1 1 d . . . . . C8 C 0.3906(3) 0.40337(10) 0.4634(2) 0.0206(5) Uani 1 1 d . . . . . C11 C 0.1632(3) 0.31434(10) 0.18954(19) 0.0214(5) Uani 1 1 d . . . . . H11 H 0.2902 0.3028 0.1822 0.026 Uiso 1 1 calc R U . . . N2 N 0.2330(3) 0.23593(8) 0.57084(17) 0.0221(4) Uani 1 1 d . . . . . C10 C 0.1312(3) 0.33113(9) 0.31378(19) 0.0184(5) Uani 1 1 d . . . . . C5 C 0.2541(3) 0.33598(10) 0.66781(19) 0.0176(5) Uani 1 1 d . . . . . C62 C 0.3611(3) 0.41793(10) 0.94023(19) 0.0217(5) Uani 1 1 d . . . . . H62A H 0.4603 0.4328 1.0187 0.026 Uiso 1 1 calc R U . . . H62B H 0.3361 0.3699 0.9511 0.026 Uiso 1 1 calc R U . . . C61 C 0.4411(3) 0.42773(10) 0.81604(19) 0.0203(5) Uani 1 1 d . . . . . H61A H 0.5564 0.3987 0.8231 0.024 Uiso 1 1 calc R U . . . H61B H 0.4841 0.4745 0.813 0.024 Uiso 1 1 calc R U . . . C6 C 0.2873(3) 0.41122(10) 0.68478(19) 0.0181(5) Uani 1 1 d . . . . . C65 C 0.0914(3) 0.45003(10) 0.6789(2) 0.0220(5) Uani 1 1 d . . . . . H65A H 0.1135 0.4983 0.6685 0.026 Uiso 1 1 calc R U . . . H65B H -0.0084 0.435 0.6008 0.026 Uiso 1 1 calc R U . . . C15 C -0.0582(3) 0.34888(10) 0.3237(2) 0.0216(5) Uani 1 1 d . . . . . H15 H -0.0805 0.3599 0.4068 0.026 Uiso 1 1 calc R U . . . C12 C 0.0056(3) 0.31469(10) 0.0761(2) 0.0249(5) Uani 1 1 d . . . . . H12 H 0.0267 0.3028 -0.0068 0.03 Uiso 1 1 calc R U . . . C64 C 0.0130(3) 0.43939(11) 0.8030(2) 0.0245(5) Uani 1 1 d . . . . . H64A H -0.0253 0.3921 0.8077 0.029 Uiso 1 1 calc R U . . . H64B H -0.1045 0.4673 0.7967 0.029 Uiso 1 1 calc R U . . . C13 C -0.1823(4) 0.33283(10) 0.0871(2) 0.0271(5) Uani 1 1 d . . . . . H13 H -0.2877 0.3333 0.0113 0.033 Uiso 1 1 calc R U . . . C63 C 0.1690(3) 0.45795(10) 0.9302(2) 0.0236(5) Uani 1 1 d . . . . . H63A H 0.1173 0.4482 1.0078 0.028 Uiso 1 1 calc R U . . . H63B H 0.197 0.5063 0.93 0.028 Uiso 1 1 calc R U . . . C14 C -0.2141(3) 0.35034(10) 0.2106(2) 0.0255(5) Uani 1 1 d . . . . . H14 H -0.3405 0.3631 0.2175 0.031 Uiso 1 1 calc R U . . . H7 H 0.428(3) 0.4780(11) 0.5859(19) 0.026(6) Uiso 1 1 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 N3 0.0234(11) 0.0211(10) 0.0233(10) 0.0018(7) 0.0034(8) -0.0022(8) O8 0.0396(10) 0.0257(9) 0.0258(8) -0.0039(6) 0.0183(8) -0.0123(7) N7 0.0310(11) 0.0181(10) 0.0192(9) -0.0031(7) 0.0091(8) -0.0075(8) N1 0.0186(10) 0.0155(9) 0.0186(9) 0.0014(7) 0.0040(8) -0.0021(7) C9 0.0190(11) 0.0174(11) 0.0193(10) -0.0002(8) 0.0068(9) -0.0005(8) N4 0.0235(11) 0.0177(10) 0.0237(9) 0.0011(7) 0.0047(8) -0.0016(7) C8 0.0213(12) 0.0216(11) 0.0191(11) -0.0001(9) 0.0053(10) -0.0011(9) C11 0.0244(13) 0.0176(11) 0.0234(11) -0.0004(8) 0.0084(10) 0.0001(9) N2 0.0218(10) 0.0176(9) 0.0254(10) 0.0007(7) 0.0032(8) -0.0014(7) C10 0.0223(12) 0.0133(10) 0.0200(10) 0.0011(8) 0.0060(10) -0.0027(8) C5 0.0151(11) 0.0200(11) 0.0164(10) 0.0009(8) 0.0015(9) 0.0004(8) C62 0.0230(13) 0.0244(12) 0.0173(10) -0.0018(8) 0.0040(10) -0.0001(9) C61 0.0184(12) 0.0207(11) 0.0222(11) -0.0019(8) 0.0054(10) -0.0027(8) C6 0.0222(12) 0.0184(11) 0.0149(10) 0.0004(8) 0.0067(9) -0.0024(8) C65 0.0237(13) 0.0184(11) 0.0228(11) -0.0004(8) 0.0034(10) 0.0002(9) C15 0.0259(13) 0.0177(11) 0.0213(11) -0.0016(8) 0.0062(10) -0.0011(9) C12 0.0353(14) 0.0228(12) 0.0171(10) 0.0034(8) 0.0074(11) -0.0020(10) C64 0.0191(12) 0.0245(12) 0.0312(12) 0.0000(9) 0.0084(10) 0.0033(9) C13 0.0298(14) 0.0243(12) 0.0236(12) 0.0054(9) -0.0005(11) -0.0010(10) C63 0.0281(13) 0.0229(12) 0.0229(11) -0.0010(9) 0.0125(10) -0.0008(9) C14 0.0224(13) 0.0214(12) 0.0316(12) 0.0028(9) 0.0045(11) 0.0014(9) #----------------------------------------------------------------------------# # 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 N3 N2 1.301(2) . ? N3 N4 1.369(2) . ? O8 C8 1.236(2) . ? N7 C8 1.335(2) . ? N7 C6 1.476(3) . ? N7 H7 0.92(2) . ? N1 C5 1.338(2) . ? N1 N2 1.357(2) . ? N1 C9 1.461(2) . ? C9 C10 1.521(3) . ? C9 C8 1.522(3) . ? C9 H9 0.98 . ? N4 C5 1.326(2) . ? C11 C10 1.389(3) . ? C11 C12 1.391(3) . ? C11 H11 0.93 . ? C10 C15 1.386(3) . ? C5 C6 1.500(3) . ? C62 C61 1.524(3) . ? C62 C63 1.528(3) . ? C62 H62A 0.97 . ? C62 H62B 0.97 . ? C61 C6 1.538(3) . ? C61 H61A 0.97 . ? C61 H61B 0.97 . ? C6 C65 1.545(3) . ? C65 C64 1.520(3) . ? C65 H65A 0.97 . ? C65 H65B 0.97 . ? C15 C14 1.383(3) . ? C15 H15 0.93 . ? C12 C13 1.381(3) . ? C12 H12 0.93 . ? C64 C63 1.525(3) . ? C64 H64A 0.97 . ? C64 H64B 0.97 . ? C13 C14 1.385(3) . ? C13 H13 0.93 . ? C63 H63A 0.97 . ? C63 H63B 0.97 . ? C14 H14 0.93 . ? 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 N2 N3 N4 111.09(15) . . ? C8 N7 C6 130.49(18) . . ? C8 N7 H7 114.1(13) . . ? C6 N7 H7 115.2(13) . . ? C5 N1 N2 108.93(16) . . ? C5 N1 C9 128.10(16) . . ? N2 N1 C9 122.86(16) . . ? N1 C9 C10 113.19(17) . . ? N1 C9 C8 109.63(15) . . ? C10 C9 C8 110.79(15) . . ? N1 C9 H9 107.7 . . ? C10 C9 H9 107.7 . . ? C8 C9 H9 107.7 . . ? C5 N4 N3 105.54(16) . . ? O8 C8 N7 122.73(19) . . ? O8 C8 C9 118.04(18) . . ? N7 C8 C9 119.22(18) . . ? C10 C11 C12 120.2(2) . . ? C10 C11 H11 119.9 . . ? C12 C11 H11 119.9 . . ? N3 N2 N1 105.83(15) . . ? C15 C10 C11 119.58(19) . . ? C15 C10 C9 121.88(18) . . ? C11 C10 C9 118.51(19) . . ? N4 C5 N1 108.61(17) . . ? N4 C5 C6 129.04(18) . . ? N1 C5 C6 122.33(18) . . ? C61 C62 C63 111.54(17) . . ? C61 C62 H62A 109.3 . . ? C63 C62 H62A 109.3 . . ? C61 C62 H62B 109.3 . . ? C63 C62 H62B 109.3 . . ? H62A C62 H62B 108 . . ? C62 C61 C6 113.20(17) . . ? C62 C61 H61A 108.9 . . ? C6 C61 H61A 108.9 . . ? C62 C61 H61B 108.9 . . ? C6 C61 H61B 108.9 . . ? H61A C61 H61B 107.8 . . ? N7 C6 C5 107.60(16) . . ? N7 C6 C61 106.82(16) . . ? C5 C6 C61 111.35(16) . . ? N7 C6 C65 108.73(16) . . ? C5 C6 C65 111.94(17) . . ? C61 C6 C65 110.19(16) . . ? C64 C65 C6 112.92(16) . . ? C64 C65 H65A 109 . . ? C6 C65 H65A 109 . . ? C64 C65 H65B 109 . . ? C6 C65 H65B 109 . . ? H65A C65 H65B 107.8 . . ? C14 C15 C10 120.2(2) . . ? C14 C15 H15 119.9 . . ? C10 C15 H15 119.9 . . ? C13 C12 C11 119.7(2) . . ? C13 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? C65 C64 C63 111.38(18) . . ? C65 C64 H64A 109.4 . . ? C63 C64 H64A 109.4 . . ? C65 C64 H64B 109.4 . . ? C63 C64 H64B 109.4 . . ? H64A C64 H64B 108 . . ? C12 C13 C14 120.2(2) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C64 C63 C62 111.05(16) . . ? C64 C63 H63A 109.4 . . ? C62 C63 H63A 109.4 . . ? C64 C63 H63B 109.4 . . ? C62 C63 H63B 109.4 . . ? H63A C63 H63B 108 . . ? C15 C14 C13 120.1(2) . . ? C15 C14 H14 120 . . ? C13 C14 H14 120 . . ? 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 C5 N1 C9 C10 -112.1(2) . . . . ? N2 N1 C9 C10 72.0(2) . . . . ? C5 N1 C9 C8 12.1(3) . . . . ? N2 N1 C9 C8 -163.71(17) . . . . ? N2 N3 N4 C5 -0.3(2) . . . . ? C6 N7 C8 O8 -178.1(2) . . . . ? C6 N7 C8 C9 3.0(3) . . . . ? N1 C9 C8 O8 167.11(18) . . . . ? C10 C9 C8 O8 -67.3(2) . . . . ? N1 C9 C8 N7 -13.9(3) . . . . ? C10 C9 C8 N7 111.7(2) . . . . ? N4 N3 N2 N1 -0.1(2) . . . . ? C5 N1 N2 N3 0.4(2) . . . . ? C9 N1 N2 N3 176.90(17) . . . . ? C12 C11 C10 C15 -0.6(3) . . . . ? C12 C11 C10 C9 -178.66(17) . . . . ? N1 C9 C10 C15 42.1(2) . . . . ? C8 C9 C10 C15 -81.5(2) . . . . ? N1 C9 C10 C11 -139.92(18) . . . . ? C8 C9 C10 C11 96.5(2) . . . . ? N3 N4 C5 N1 0.5(2) . . . . ? N3 N4 C5 C6 -178.0(2) . . . . ? N2 N1 C5 N4 -0.6(2) . . . . ? C9 N1 C5 N4 -176.85(18) . . . . ? N2 N1 C5 C6 178.07(17) . . . . ? C9 N1 C5 C6 1.8(3) . . . . ? C63 C62 C61 C6 -54.1(2) . . . . ? C8 N7 C6 C5 10.5(3) . . . . ? C8 N7 C6 C61 130.2(2) . . . . ? C8 N7 C6 C65 -110.9(2) . . . . ? N4 C5 C6 N7 165.6(2) . . . . ? N1 C5 C6 N7 -12.7(3) . . . . ? N4 C5 C6 C61 48.9(3) . . . . ? N1 C5 C6 C61 -129.4(2) . . . . ? N4 C5 C6 C65 -75.0(3) . . . . ? N1 C5 C6 C65 106.7(2) . . . . ? C62 C61 C6 N7 169.55(16) . . . . ? C62 C61 C6 C5 -73.2(2) . . . . ? C62 C61 C6 C65 51.6(2) . . . . ? N7 C6 C65 C64 -168.91(16) . . . . ? C5 C6 C65 C64 72.3(2) . . . . ? C61 C6 C65 C64 -52.1(2) . . . . ? C11 C10 C15 C14 -0.5(3) . . . . ? C9 C10 C15 C14 177.51(17) . . . . ? C10 C11 C12 C13 1.0(3) . . . . ? C6 C65 C64 C63 55.1(2) . . . . ? C11 C12 C13 C14 -0.3(3) . . . . ? C65 C64 C63 C62 -55.9(2) . . . . ? C61 C62 C63 C64 55.3(2) . . . . ? C10 C15 C14 C13 1.2(3) . . . . ? C12 C13 C14 C15 -0.8(3) . . . . ? # 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