#\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2010-12-06 at 16:27:31 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.4 # Request file : c:\wingx\files\archive.reqdat # CIF files read : zn_tp_ndi_degas #------------------ SECTION 1. GLOBAL INFORMATION ---------------------------# data_global #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2010-12-06 _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 _publ_contact_author_name 'Susumu Kitagawa' # Name of author for correspondence _publ_contact_author_address ; Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Yoshida, Sakyo-ku, Kyoto 606-8501, Japan. ; # Address of author for correspondence _publ_contact_author_email kitagawa@sbchem.kyoto-u.ac.jp #============================================================================== # # 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 'Kitagawa, Susumu' #<--'Last name, first name' ; ? ; ;Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Yoshida, Sakyo-ku, Kyoto 606-8501, Japan. ; #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_zn_tp_ndi_degas _audit_creation_date 2010-12-06T16:27:31-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; Zn_tp_NDI_degas ; _chemical_formula_sum 'C23 H16 N3 O7 Zn' _chemical_formula_moiety 'C20 H10 N2 O6 Zn, C3 H6 N O' _chemical_formula_weight 511.76 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_space_group_name_Hall '-P 2yab' _symmetry_Int_Tables_number 14 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' _cell_length_a 11.217(12) _cell_length_b 17.703(18) _cell_length_c 11.526(13) _cell_angle_alpha 90 _cell_angle_beta 106.917(17) _cell_angle_gamma 90 _cell_volume 2190(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 3012 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.6 _cell_measurement_temperature 223(2) #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.552 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1044 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.173 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.622 _exptl_absorpt_correction_T_max 0.791 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 223(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_radiation_monochromator confocal _diffrn_reflns_av_R_equivalents 0.1491 _diffrn_reflns_av_unetI/netI 0.132 _diffrn_reflns_number 23418 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.21 _diffrn_reflns_theta_max 27.57 _diffrn_reflns_theta_full 27.57 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _reflns_number_total 5018 _reflns_number_gt 3085 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+7.3944P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 5018 _refine_ls_number_parameters 310 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.189 _refine_ls_R_factor_gt 0.1236 _refine_ls_wR_factor_ref 0.2509 _refine_ls_wR_factor_gt 0.2174 _refine_ls_goodness_of_fit_ref 1.199 _refine_ls_restrained_S_all 1.199 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.972 _refine_diff_density_min -0.601 _refine_diff_density_rms 0.13 #----------------------------------------------------------------------------# # 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' Zn Zn 0.2839 1.4301 '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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6840(8) 0.0665(4) -0.0441(9) 0.041(2) Uani 1 1 d . . . C2 C 0.7593(7) 0.1387(4) -0.0396(8) 0.0371(19) Uani 1 1 d . . . C3 C 0.3371(8) 0.3350(4) 0.0714(8) 0.044(2) Uani 1 1 d . . . H3 H 0.3517 0.3652 0.1411 0.053 Uiso 1 1 calc R . . C4 C 0.3932(8) 0.2637(4) 0.0788(8) 0.041(2) Uani 1 1 d . . . H4 H 0.4441 0.2462 0.1539 0.049 Uiso 1 1 calc R . . C5 C 0.3742(7) 0.2186(4) -0.0238(7) 0.0344(18) Uani 1 1 d . . . C6 C 0.3042(8) 0.2472(5) -0.1346(8) 0.044(2) Uani 1 1 d . . . H6 H 0.2964 0.2189 -0.2055 0.052 Uiso 1 1 calc R . . C7 C 0.7444(8) 0.1819(4) -0.1432(8) 0.040(2) Uani 1 1 d . . . H7 H 0.6949 0.164 -0.2187 0.048 Uiso 1 1 calc R . . C8 C 0.4235(7) 0.1376(4) -0.0144(8) 0.038(2) Uani 1 1 d . . . C9 C 0.7527(9) -0.0153(5) 0.3518(8) 0.049(2) Uani 1 1 d . . . H9 H 0.7876 -0.0354 0.2936 0.059 Uiso 1 1 calc R . . C10 C 0.8225(9) -0.0179(6) 0.4739(8) 0.057(3) Uani 1 1 d . . . H10 H 0.9028 -0.0391 0.4972 0.069 Uiso 1 1 calc R . . C11 C 0.7718(7) 0.0109(5) 0.5587(7) 0.0383(19) Uani 1 1 d . . . C12 C 0.6555(9) 0.0445(6) 0.5194(8) 0.052(2) Uani 1 1 d . . . H12 H 0.6196 0.0662 0.5757 0.063 Uiso 1 1 calc R . . C13 C 0.5928(8) 0.0457(5) 0.3975(8) 0.047(2) Uani 1 1 d . . . H13 H 0.5146 0.0695 0.3717 0.057 Uiso 1 1 calc R . . C14 C 0.8110(9) -0.0528(5) 0.7556(8) 0.045(2) Uani 1 1 d . . . C15 C 0.8810(7) -0.0561(4) 0.8844(7) 0.0327(18) Uani 1 1 d . . . C16 C 0.9680(7) 0.0012(4) 0.9354(7) 0.0296(16) Uani 1 1 d . . . C17 C 0.9967(7) 0.0615(4) 0.8663(7) 0.037(2) Uani 1 1 d . . . C18 C 0.9321(8) 0.0632(5) 0.7333(8) 0.043(2) Uani 1 1 d . . . C19 C 1.0813(8) 0.1169(5) 0.9207(8) 0.044(2) Uani 1 1 d . . . H19 H 1.0974 0.1569 0.8737 0.053 Uiso 1 1 calc R . . C20 C 0.8567(8) -0.1142(5) 0.9547(8) 0.043(2) Uani 1 1 d . . . H20 H 0.7985 -0.1518 0.9189 0.052 Uiso 1 1 calc R . . C21 C 0.891(3) 0.2843(9) 0.5388(16) 0.215(14) Uani 1 1 d . A 1 H21A H 0.973 0.2771 0.596 0.322 Uiso 1 1 calc R A 1 H21B H 0.8278 0.2765 0.5796 0.322 Uiso 1 1 calc R A 1 H21C H 0.8846 0.3352 0.5066 0.322 Uiso 1 1 calc R A 1 C22 C 0.7453(18) 0.2200(10) 0.356(2) 0.178(10) Uani 1 1 d . A 1 H22A H 0.7207 0.2652 0.3073 0.268 Uiso 1 1 calc R A 1 H22B H 0.6875 0.2109 0.4025 0.268 Uiso 1 1 calc R A 1 H22C H 0.7444 0.1772 0.3028 0.268 Uiso 1 1 calc R A 1 C23 C 0.974(3) 0.1881(13) 0.442(2) 0.171(10) Uani 1 1 d . A 1 N3 N 0.8732(17) 0.2300(8) 0.4395(14) 0.122(5) Uani 1 1 d . A 1 O7 O 0.9654(12) 0.1341(9) 0.3604(11) 0.151(5) Uani 1 1 d . A 1 N1 N 0.6393(6) 0.0143(3) 0.3144(6) 0.0326(15) Uani 1 1 d . . . N2 N 0.8400(6) 0.0080(4) 0.6881(6) 0.0385(16) Uani 1 1 d . . . O1 O 0.6825(5) 0.0391(3) 0.0578(6) 0.0480(16) Uani 1 1 d . . . O2 O 0.3761(5) -0.0408(3) 0.1464(6) 0.0461(15) Uani 1 1 d . . . O3 O 0.4707(5) 0.1125(3) 0.0930(5) 0.0440(15) Uani 1 1 d . . . O4 O 0.5909(5) -0.1021(3) 0.1111(5) 0.0421(14) Uani 1 1 d . . . O5 O 0.7285(6) -0.0978(3) 0.7020(5) 0.0512(16) Uani 1 1 d . . . O6 O 0.9553(7) 0.1110(4) 0.6648(6) 0.067(2) Uani 1 1 d . . . Zn1 Zn 0.54105(9) 0.00777(5) 0.13535(8) 0.0334(3) Uani 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 C1 0.036(5) 0.024(4) 0.066(6) 0.000(4) 0.020(5) -0.003(4) C2 0.032(5) 0.031(4) 0.050(5) 0.004(4) 0.015(4) 0.001(3) C3 0.048(6) 0.027(4) 0.056(6) -0.005(4) 0.011(5) 0.001(4) C4 0.043(5) 0.031(4) 0.042(5) 0.003(4) 0.004(4) 0.002(4) C5 0.032(4) 0.026(4) 0.045(5) -0.002(3) 0.010(4) 0.005(3) C6 0.058(6) 0.036(5) 0.038(5) -0.005(4) 0.017(4) 0.009(4) C7 0.038(5) 0.035(5) 0.044(5) -0.015(4) 0.006(4) -0.005(4) C8 0.034(5) 0.027(4) 0.055(6) -0.001(4) 0.016(4) 0.005(3) C9 0.055(6) 0.054(6) 0.038(5) -0.010(4) 0.011(4) 0.005(5) C10 0.055(6) 0.073(7) 0.039(5) 0.000(5) 0.006(5) 0.013(5) C11 0.034(4) 0.043(5) 0.035(4) 0.006(4) 0.006(4) -0.002(4) C12 0.059(6) 0.066(6) 0.031(5) -0.012(4) 0.011(4) 0.008(5) C13 0.035(5) 0.065(6) 0.035(5) -0.006(4) 0.000(4) 0.006(4) C14 0.052(6) 0.036(5) 0.043(5) -0.004(4) 0.007(4) -0.002(4) C15 0.029(4) 0.035(4) 0.032(4) -0.004(3) 0.003(3) -0.003(3) C16 0.033(4) 0.015(3) 0.039(4) 0.004(3) 0.007(3) 0.004(3) C17 0.035(5) 0.036(5) 0.039(5) 0.001(4) 0.009(4) -0.002(4) C18 0.042(5) 0.048(5) 0.036(5) 0.001(4) 0.006(4) -0.001(4) C19 0.051(6) 0.037(5) 0.042(5) -0.001(4) 0.010(4) -0.011(4) C20 0.043(5) 0.040(5) 0.043(5) 0.009(4) 0.007(4) -0.008(4) C21 0.47(4) 0.076(12) 0.102(14) 0.007(11) 0.09(2) 0.039(18) C22 0.114(15) 0.110(15) 0.31(3) 0.073(17) 0.059(18) 0.017(12) C23 0.27(3) 0.142(19) 0.136(18) 0.063(15) 0.11(2) 0.09(2) N3 0.156(14) 0.094(10) 0.135(13) 0.055(9) 0.071(11) 0.034(10) O7 0.138(10) 0.201(14) 0.114(10) 0.045(9) 0.039(8) 0.056(10) N1 0.033(4) 0.027(3) 0.034(4) 0.007(3) 0.004(3) 0.001(3) N2 0.039(4) 0.037(4) 0.033(4) 0.005(3) 0.001(3) -0.003(3) O1 0.049(4) 0.038(3) 0.063(4) 0.005(3) 0.025(3) -0.010(3) O2 0.046(4) 0.030(3) 0.062(4) -0.011(3) 0.015(3) -0.006(3) O3 0.050(4) 0.029(3) 0.050(4) 0.007(3) 0.010(3) 0.004(3) O4 0.057(4) 0.030(3) 0.044(3) -0.001(3) 0.021(3) 0.004(3) O5 0.054(4) 0.050(4) 0.043(4) -0.010(3) 0.003(3) -0.011(3) O6 0.085(5) 0.067(5) 0.039(4) 0.017(3) 0.001(3) -0.024(4) Zn1 0.0393(5) 0.0241(5) 0.0325(5) 0.0021(4) 0.0037(4) -0.0012(4) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 O2 1.262(10) 3_655 ? C1 O1 1.275(10) . ? C1 C2 1.525(11) . ? C2 C7 1.386(11) . ? C2 C3 1.403(11) 4_665 ? C3 C4 1.401(11) . ? C3 C2 1.403(11) 4_565 ? C3 H3 0.94 . ? C4 C5 1.391(11) . ? C4 H4 0.94 . ? C5 C6 1.387(11) . ? C5 C8 1.528(10) . ? C6 C7 1.414(11) 4_565 ? C6 H6 0.94 . ? C7 C6 1.414(11) 4_665 ? C7 H7 0.94 . ? C8 O4 1.249(9) 3_655 ? C8 O3 1.277(10) . ? C9 N1 1.326(10) . ? C9 C10 1.398(12) . ? C9 H9 0.94 . ? C10 C11 1.364(12) . ? C10 H10 0.94 . ? C11 C12 1.384(12) . ? C11 N2 1.466(10) . ? C12 C13 1.376(11) . ? C12 H12 0.94 . ? C13 N1 1.337(10) . ? C13 H13 0.94 . ? C14 O5 1.241(10) . ? C14 N2 1.420(11) . ? C14 C15 1.465(11) . ? C15 C20 1.385(11) . ? C15 C16 1.411(10) . ? C16 C17 1.423(10) . ? C16 C16 1.454(14) 3_757 ? C17 C19 1.382(11) . ? C17 C18 1.494(11) . ? C18 O6 1.236(10) . ? C18 N2 1.407(10) . ? C19 C20 1.402(11) 3_757 ? C19 H19 0.94 . ? C20 C19 1.402(11) 3_757 ? C20 H20 0.94 . ? C21 N3 1.46(2) . ? C21 H21A 0.97 . ? C21 H21B 0.97 . ? C21 H21C 0.97 . ? C22 N3 1.49(2) . ? C22 H22A 0.97 . ? C22 H22B 0.97 . ? C22 H22C 0.97 . ? C23 O7 1.33(2) . ? C23 N3 1.35(2) . ? N1 Zn1 2.041(6) . ? O1 Zn1 2.109(6) . ? O2 C1 1.262(10) 3_655 ? O2 Zn1 2.077(6) . ? O3 Zn1 2.019(6) . ? O4 C8 1.249(9) 3_655 ? O4 Zn1 2.065(6) . ? Zn1 Zn1 2.998(4) 3_655 ? 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 O2 C1 O1 125.3(8) 3_655 . ? O2 C1 C2 118.3(8) 3_655 . ? O1 C1 C2 116.3(8) . . ? C7 C2 C3 119.3(7) . 4_665 ? C7 C2 C1 120.4(8) . . ? C3 C2 C1 120.1(8) 4_665 . ? C4 C3 C2 120.3(8) . 4_565 ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 4_565 . ? C5 C4 C3 120.7(8) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C6 C5 C4 118.6(7) . . ? C6 C5 C8 120.3(7) . . ? C4 C5 C8 121.1(7) . . ? C5 C6 C7 121.3(8) . 4_565 ? C5 C6 H6 119.4 . . ? C7 C6 H6 119.4 4_565 . ? C2 C7 C6 119.6(7) . 4_665 ? C2 C7 H7 120.2 . . ? C6 C7 H7 120.2 4_665 . ? O4 C8 O3 126.8(7) 3_655 . ? O4 C8 C5 117.3(7) 3_655 . ? O3 C8 C5 115.8(7) . . ? N1 C9 C10 123.0(8) . . ? N1 C9 H9 118.5 . . ? C10 C9 H9 118.5 . . ? C11 C10 C9 118.7(9) . . ? C11 C10 H10 120.7 . . ? C9 C10 H10 120.7 . . ? C10 C11 C12 118.5(8) . . ? C10 C11 N2 120.9(8) . . ? C12 C11 N2 120.7(7) . . ? C13 C12 C11 119.5(8) . . ? C13 C12 H12 120.2 . . ? C11 C12 H12 120.2 . . ? N1 C13 C12 122.3(8) . . ? N1 C13 H13 118.8 . . ? C12 C13 H13 118.8 . . ? O5 C14 N2 118.0(8) . . ? O5 C14 C15 125.5(8) . . ? N2 C14 C15 116.4(7) . . ? C20 C15 C16 121.3(7) . . ? C20 C15 C14 118.9(7) . . ? C16 C15 C14 119.7(7) . . ? C15 C16 C17 123.2(7) . . ? C15 C16 C16 118.8(8) . 3_757 ? C17 C16 C16 118.0(8) . 3_757 ? C19 C17 C16 121.1(8) . . ? C19 C17 C18 121.0(8) . . ? C16 C17 C18 117.9(7) . . ? O6 C18 N2 120.5(8) . . ? O6 C18 C17 122.7(8) . . ? N2 C18 C17 116.8(7) . . ? C17 C19 C20 120.7(8) . 3_757 ? C17 C19 H19 119.7 . . ? C20 C19 H19 119.7 3_757 . ? C15 C20 C19 120.1(8) . 3_757 ? C15 C20 H20 120 . . ? C19 C20 H20 120 3_757 . ? O7 C23 N3 119(2) . . ? C23 N3 C21 115(2) . . ? C23 N3 C22 127(2) . . ? C21 N3 C22 118.3(18) . . ? C9 N1 C13 117.9(7) . . ? C9 N1 Zn1 119.4(6) . . ? C13 N1 Zn1 122.7(5) . . ? C18 N2 C14 125.7(7) . . ? C18 N2 C11 117.5(7) . . ? C14 N2 C11 116.7(7) . . ? C1 O1 Zn1 134.7(6) . . ? C1 O2 Zn1 109.6(5) 3_655 . ? C8 O3 Zn1 125.3(5) . . ? C8 O4 Zn1 128.7(5) 3_655 . ? O3 Zn1 N1 104.5(2) . . ? O3 Zn1 O4 159.2(2) . . ? N1 Zn1 O4 95.9(2) . . ? O3 Zn1 O2 95.9(2) . . ? N1 Zn1 O2 100.9(3) . . ? O4 Zn1 O2 84.2(2) . . ? O3 Zn1 O1 86.9(2) . . ? N1 Zn1 O1 99.3(3) . . ? O4 Zn1 O1 85.6(2) . . ? O2 Zn1 O1 158.1(2) . . ? O3 Zn1 Zn1 81.52(18) . 3_655 ? N1 Zn1 Zn1 165.90(19) . 3_655 ? O4 Zn1 Zn1 77.65(16) . 3_655 ? O2 Zn1 Zn1 90.95(18) . 3_655 ? O1 Zn1 Zn1 67.94(18) . 3_655 ? # 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