#\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2016-09-20 at 16:36:17 # 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 : yz118_1 yz118_1_od #------------------ SECTION 1. GLOBAL INFORMATION ---------------------------# data_global #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2016-09-30 _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 :2016-09-30 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_yz118_1 _audit_creation_date 2016-09-20T16:36:17-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_formula_moiety 'C26 H32 N12 O2' _chemical_formula_sum 'C26 H32 N12 O2' _chemical_formula_weight 544.63 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'I 2/a' _symmetry_space_group_name_Hall '-I 2ya' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 14.3819(6) _cell_length_b 8.1017(3) _cell_length_c 23.2784(9) _cell_angle_alpha 90 _cell_angle_beta 91.397(4) _cell_angle_gamma 90 _cell_volume 2711.54(18) _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 5840 _cell_measurement_theta_min 3.868 _cell_measurement_theta_max 28.294 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour white _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.6 _exptl_crystal_size_min 0.3 _exptl_crystal_density_diffrn 1.334 _exptl_crystal_F_000 1152 #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.091 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.588 _exptl_absorpt_correction_T_max 1 _shelx_estimated_absorpt_T_min 0.947 _shelx_estimated_absorpt_T_max 0.973 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _diffrn_ambient_temperature 130(2) _diffrn_ambient_environment N~2~ _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_type Atlas _diffrn_detector_area_resol_mean 10.3756 _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_ub_11 -0.0431976 _diffrn_orient_matrix_ub_12 -0.0412497 _diffrn_orient_matrix_ub_13 0.0024618 _diffrn_orient_matrix_ub_21 -0.0065612 _diffrn_orient_matrix_ub_22 0.0386267 _diffrn_orient_matrix_ub_23 0.0269698 _diffrn_orient_matrix_ub_31 -0.022832 _diffrn_orient_matrix_ub_32 0.0668999 _diffrn_orient_matrix_ub_33 -0.0140113 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_unetI/netI 0.0368 _diffrn_reflns_number 11596 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.886 _diffrn_reflns_theta_max 28.528 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.926 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.926 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.926 _reflns_Friedel_coverage 0 _reflns_number_total 3188 _reflns_number_gt 2718 _reflns_threshold_expression 'I > 2\s(I)' #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)' _computing_cell_refinement 'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)' _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^)+(0.0391P)^2^+1.8193P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.0118(6) _refine_ls_number_reflns 3188 _refine_ls_number_parameters 192 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.045 _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_ref 0.0945 _refine_ls_wR_factor_gt 0.0876 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.347 _refine_diff_density_min -0.208 _refine_diff_density_rms 0.043 #----------------------------------------------------------------------------# # 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 O12 O -0.02195(5) 0.13618(10) 0.77933(3) 0.02056(19) Uani 1 1 d . . . . . N1 N 0.20205(6) 0.29483(11) 0.81806(4) 0.0167(2) Uani 1 1 d . . . . . N10 N 0.05179(7) -0.13902(11) 0.82762(5) 0.0209(2) Uani 1 1 d . . . . . N2 N 0.26504(7) 0.41860(12) 0.81403(4) 0.0230(2) Uani 1 1 d . . . . . N3 N 0.34353(7) 0.35706(13) 0.83233(5) 0.0258(2) Uani 1 1 d . . . . . C5 C 0.24471(7) 0.16126(13) 0.83897(4) 0.0161(2) Uani 1 1 d . . . . . N9 N 0.10112(6) 0.01263(11) 0.82373(4) 0.0163(2) Uani 1 1 d . . . . . C7 C 0.24944(8) -0.13628(14) 0.81832(5) 0.0223(3) Uani 1 1 d . . . . . H7A H 0.2217 -0.2435 0.8272 0.033 Uiso 1 1 calc R U . . . H7B H 0.3147 -0.1354 0.8314 0.033 Uiso 1 1 calc R U . . . H7C H 0.2458 -0.1176 0.7767 0.033 Uiso 1 1 calc R U . . . C6 C 0.19644(7) 0.00067(13) 0.84898(4) 0.0158(2) Uani 1 1 d . . . . . C13 C 0.10417(7) 0.31323(13) 0.80174(5) 0.0168(2) Uani 1 1 d . . . . . H13 H 0.1004 0.3609 0.7621 0.02 Uiso 1 1 calc R U . . . N4 N 0.33347(7) 0.19562(12) 0.84831(4) 0.0225(2) Uani 1 1 d . . . . . C11 C 0.05738(7) 0.14437(13) 0.80014(4) 0.0155(2) Uani 1 1 d . . . . . C20 C -0.01918(9) 0.26616(17) 0.92076(5) 0.0281(3) Uani 1 1 d . . . . . H20 H -0.0658 0.2328 0.8936 0.034 Uiso 1 1 calc R U . . . C14 C 0.05419(8) 0.43199(13) 0.84244(5) 0.0203(2) Uani 1 1 d . . . . . H14A H 0.086 0.5403 0.8419 0.024 Uiso 1 1 calc R U . . . H14B H -0.0104 0.4488 0.8279 0.024 Uiso 1 1 calc R U . . . C15 C 0.05146(8) 0.37149(14) 0.90372(5) 0.0211(3) Uani 1 1 d . . . . . C16 C 0.11846(9) 0.41858(16) 0.94455(6) 0.0297(3) Uani 1 1 d . . . . . H16 H 0.1674 0.4903 0.9339 0.036 Uiso 1 1 calc R U . . . C17 C 0.11471(11) 0.36185(19) 1.00085(6) 0.0380(3) Uani 1 1 d . . . . . H17 H 0.1609 0.3954 1.0283 0.046 Uiso 1 1 calc R U . . . C19 C -0.02233(10) 0.20925(19) 0.97686(6) 0.0367(3) Uani 1 1 d . . . . . H19 H -0.0707 0.1367 0.9877 0.044 Uiso 1 1 calc R U . . . C8 C 0.19266(8) -0.03273(15) 0.91371(5) 0.0234(3) Uani 1 1 d . . . . . H8A H 0.1591 0.0571 0.9323 0.035 Uiso 1 1 calc R U . . . H8B H 0.2561 -0.0393 0.9299 0.035 Uiso 1 1 calc R U . . . H8C H 0.1604 -0.1374 0.9202 0.035 Uiso 1 1 calc R U . . . C18 C 0.04457(11) 0.2576(2) 1.01698(6) 0.0387(4) Uani 1 1 d . . . . . H18 H 0.0421 0.219 1.0555 0.046 Uiso 1 1 calc R U . . . H10 H 0.0501(10) -0.1861(19) 0.7906(7) 0.033(4) Uiso 1 1 d . . . . . H9 H -0.0073(11) -0.1127(18) 0.8367(6) 0.029(4) 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 O12 0.0168(4) 0.0229(4) 0.0218(4) 0.0011(3) -0.0031(3) -0.0006(3) N1 0.0163(5) 0.0151(4) 0.0188(4) 0.0004(3) 0.0019(3) -0.0020(3) N10 0.0207(5) 0.0145(5) 0.0273(5) 0.0012(4) -0.0018(4) -0.0054(4) N2 0.0213(5) 0.0205(5) 0.0273(5) -0.0005(4) 0.0035(4) -0.0061(4) N3 0.0200(5) 0.0249(5) 0.0327(6) -0.0026(4) 0.0024(4) -0.0048(4) C5 0.0152(5) 0.0181(5) 0.0151(5) -0.0025(4) 0.0018(4) 0.0013(4) N9 0.0149(4) 0.0136(4) 0.0204(5) 0.0006(3) -0.0014(3) -0.0021(3) C7 0.0225(6) 0.0168(5) 0.0276(6) -0.0017(4) 0.0026(5) 0.0037(4) C6 0.0148(5) 0.0159(5) 0.0167(5) 0.0003(4) -0.0013(4) 0.0003(4) C13 0.0160(5) 0.0158(5) 0.0185(5) 0.0022(4) -0.0006(4) 0.0003(4) N4 0.0173(5) 0.0231(5) 0.0272(5) -0.0035(4) 0.0011(4) -0.0017(4) C11 0.0157(5) 0.0171(5) 0.0138(5) -0.0005(4) 0.0018(4) 0.0005(4) C20 0.0252(6) 0.0362(7) 0.0230(6) -0.0052(5) 0.0032(5) -0.0022(5) C14 0.0212(6) 0.0150(5) 0.0247(6) -0.0007(4) 0.0001(4) 0.0035(4) C15 0.0220(6) 0.0191(5) 0.0222(6) -0.0046(4) 0.0018(4) 0.0054(4) C16 0.0292(7) 0.0296(7) 0.0301(7) -0.0065(5) -0.0023(5) -0.0007(5) C17 0.0396(8) 0.0479(9) 0.0261(7) -0.0099(6) -0.0083(6) 0.0052(7) C19 0.0371(8) 0.0459(8) 0.0277(7) 0.0004(6) 0.0111(6) -0.0039(6) C8 0.0257(6) 0.0272(6) 0.0174(5) 0.0036(5) -0.0013(4) -0.0009(5) C18 0.0464(9) 0.0503(9) 0.0195(6) -0.0015(6) 0.0050(6) 0.0085(7) #----------------------------------------------------------------------------# # 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 O12 C11 1.2304(13) . ? N1 C5 1.3304(14) . ? N1 N2 1.3561(13) . ? N1 C13 1.4566(14) . ? N10 N9 1.4227(12) . ? N10 H10 0.941(16) . ? N10 H9 0.907(15) . ? N2 N3 1.2965(14) . ? N3 N4 1.3685(14) . ? C5 N4 1.3193(14) . ? C5 C6 1.4956(15) . ? N9 C11 1.3489(13) . ? N9 C6 1.4815(13) . ? C7 C6 1.5323(15) . ? C7 H7A 0.98 . ? C7 H7B 0.98 . ? C7 H7C 0.98 . ? C6 C8 1.5332(15) . ? C13 C11 1.5246(14) . ? C13 C14 1.5406(15) . ? C13 H13 1 . ? C20 C19 1.3867(18) . ? C20 C15 1.3919(17) . ? C20 H20 0.95 . ? C14 C15 1.5096(16) . ? C14 H14A 0.99 . ? C14 H14B 0.99 . ? C15 C16 1.3902(17) . ? C16 C17 1.3913(19) . ? C16 H16 0.95 . ? C17 C18 1.375(2) . ? C17 H17 0.95 . ? C19 C18 1.381(2) . ? C19 H19 0.95 . ? C8 H8A 0.98 . ? C8 H8B 0.98 . ? C8 H8C 0.98 . ? C18 H18 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 C5 N1 N2 108.90(9) . . ? C5 N1 C13 127.79(9) . . ? N2 N1 C13 123.31(9) . . ? N9 N10 H10 107.1(9) . . ? N9 N10 H9 106.5(9) . . ? H10 N10 H9 107.7(13) . . ? N3 N2 N1 105.71(9) . . ? N2 N3 N4 111.09(9) . . ? N4 C5 N1 108.93(10) . . ? N4 C5 C6 127.50(10) . . ? N1 C5 C6 123.57(9) . . ? C11 N9 N10 118.74(9) . . ? C11 N9 C6 129.13(9) . . ? N10 N9 C6 112.11(8) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N9 C6 C5 108.05(8) . . ? N9 C6 C7 109.18(9) . . ? C5 C6 C7 108.62(9) . . ? N9 C6 C8 110.29(9) . . ? C5 C6 C8 109.53(9) . . ? C7 C6 C8 111.10(9) . . ? N1 C13 C11 109.73(8) . . ? N1 C13 C14 111.46(9) . . ? C11 C13 C14 111.30(9) . . ? N1 C13 H13 108.1 . . ? C11 C13 H13 108.1 . . ? C14 C13 H13 108.1 . . ? C5 N4 N3 105.38(9) . . ? O12 C11 N9 122.43(10) . . ? O12 C11 C13 117.55(9) . . ? N9 C11 C13 119.93(9) . . ? C19 C20 C15 120.87(12) . . ? C19 C20 H20 119.6 . . ? C15 C20 H20 119.6 . . ? C15 C14 C13 113.68(9) . . ? C15 C14 H14A 108.8 . . ? C13 C14 H14A 108.8 . . ? C15 C14 H14B 108.8 . . ? C13 C14 H14B 108.8 . . ? H14A C14 H14B 107.7 . . ? C16 C15 C20 118.16(11) . . ? C16 C15 C14 121.55(11) . . ? C20 C15 C14 120.29(10) . . ? C15 C16 C17 120.75(13) . . ? C15 C16 H16 119.6 . . ? C17 C16 H16 119.6 . . ? C18 C17 C16 120.38(13) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C18 C19 C20 120.29(13) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C17 C18 C19 119.56(13) . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.2 . . ? 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 N2 N3 0.15(12) . . . . ? C13 N1 N2 N3 179.80(9) . . . . ? N1 N2 N3 N4 -0.03(12) . . . . ? N2 N1 C5 N4 -0.22(12) . . . . ? C13 N1 C5 N4 -179.85(10) . . . . ? N2 N1 C5 C6 -179.77(9) . . . . ? C13 N1 C5 C6 0.60(17) . . . . ? C11 N9 C6 C5 -5.90(14) . . . . ? N10 N9 C6 C5 175.88(9) . . . . ? C11 N9 C6 C7 -123.87(11) . . . . ? N10 N9 C6 C7 57.92(11) . . . . ? C11 N9 C6 C8 113.79(12) . . . . ? N10 N9 C6 C8 -64.42(11) . . . . ? N4 C5 C6 N9 -171.06(10) . . . . ? N1 C5 C6 N9 8.40(14) . . . . ? N4 C5 C6 C7 -52.74(14) . . . . ? N1 C5 C6 C7 126.72(11) . . . . ? N4 C5 C6 C8 68.76(14) . . . . ? N1 C5 C6 C8 -111.77(11) . . . . ? C5 N1 C13 C11 -11.66(14) . . . . ? N2 N1 C13 C11 168.76(9) . . . . ? C5 N1 C13 C14 112.10(12) . . . . ? N2 N1 C13 C14 -67.49(12) . . . . ? N1 C5 N4 N3 0.19(12) . . . . ? C6 C5 N4 N3 179.72(10) . . . . ? N2 N3 N4 C5 -0.10(13) . . . . ? N10 N9 C11 O12 -3.65(15) . . . . ? C6 N9 C11 O12 178.24(10) . . . . ? N10 N9 C11 C13 172.80(9) . . . . ? C6 N9 C11 C13 -5.32(16) . . . . ? N1 C13 C11 O12 -170.02(9) . . . . ? C14 C13 C11 O12 66.13(12) . . . . ? N1 C13 C11 N9 13.37(13) . . . . ? C14 C13 C11 N9 -110.48(11) . . . . ? N1 C13 C14 C15 -63.57(12) . . . . ? C11 C13 C14 C15 59.29(12) . . . . ? C19 C20 C15 C16 -0.28(19) . . . . ? C19 C20 C15 C14 179.79(12) . . . . ? C13 C14 C15 C16 94.10(13) . . . . ? C13 C14 C15 C20 -85.98(13) . . . . ? C20 C15 C16 C17 -0.07(19) . . . . ? C14 C15 C16 C17 179.86(12) . . . . ? C15 C16 C17 C18 0.2(2) . . . . ? C15 C20 C19 C18 0.5(2) . . . . ? C16 C17 C18 C19 0.0(2) . . . . ? C20 C19 C18 C17 -0.4(2) . . . . ? # 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