# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name A.Kobayashi H.Hara S.Noro M.Kato _publ_contact_author_name 'Atsushi Kobayashi' _publ_contact_author_email akoba@sci.hokudai.ac.jp data_HH03-124Zn-a _database_code_depnum_ccdc_archive 'CCDC 755409' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C14 H14 N4 O8 Pt Zn ' _chemical_formula_moiety 'C14 H14 N4 O8 Pt Zn ' _chemical_formula_weight 626.76 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/m 1' _symmetry_space_group_name_Hall '-P 2yb' _symmetry_Int_Tables_number 11 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,-Z 3 -X,-Y,-Z 4 +X,1/2-Y,+Z #------------------------------------------------------------------------------ _cell_length_a 9.495(17) _cell_length_b 6.577(11) _cell_length_c 14.10(2) _cell_angle_alpha 90.0000 _cell_angle_beta 101.38(3) _cell_angle_gamma 90.0000 _cell_volume 864(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 2301 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 31.4 _cell_measurement_temperature 90.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour orange _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 2.410 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 596.00 _exptl_absorpt_coefficient_mu 9.419 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.025 _exptl_absorpt_correction_T_max 1.000 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.68900 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 9503 _diffrn_reflns_av_R_equivalents 0.112 _diffrn_reflns_theta_max 31.57 _diffrn_measured_fraction_theta_max 0.895 _diffrn_reflns_theta_full 31.57 _diffrn_measured_fraction_theta_full 0.895 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F2^. R-factor (gt) are based on F. The threshold expression of F2^ > 2.0 sigma(F2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3055 _reflns_number_gt 2470 _reflns_threshold_expression F2^>2.0\s(F2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0771 _refine_ls_wR_factor_ref 0.2292 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3055 _refine_ls_number_parameters 168 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s2^(Fo2^)+(0.1445P)2^+3.5307P] where P=(Fo2^+2Fc2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 10.28 _refine_diff_density_min -6.69 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zn Zn 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Pt(1) Pt 0.51806(6) 0.2500 0.00780(3) 0.0199(2) Uani 1.00 2 d S . . Zn(1) Zn 0.7815(3) 0.2500 0.54170(19) 0.0596(8) Uani 1.00 2 d S . . O(1) O 0.638(2) 0.2500 0.4133(11) 0.086(7) Uani 1.00 2 d S . . O(2) O 0.4314(19) 0.2500 0.4644(12) 0.065(5) Uani 1.00 2 d S . . O(3) O 0.152(2) 0.2500 -0.3544(13) 0.091(8) Uani 1.00 2 d S . . O(4) O -0.0762(19) 0.2500 -0.3314(12) 0.073(6) Uani 1.00 2 d S . . O(5) O 0.631(2) 0.2500 0.6215(12) 0.085(7) Uani 1.00 2 d S . . O(6) O 0.812(3) 0.577(5) 0.519(2) 0.079(12) Uiso 0.55 1 d P . . O(7) O 0.928(4) 0.2500 -0.6607(18) 0.123(12) Uani 1.00 2 d S . . O(8) O 0.897(4) 0.490(3) 0.514(2) 0.081(14) Uiso 0.58 1 d P . . N(1) N 0.4264(12) 0.2500 0.1276(9) 0.019(2) Uani 1.00 2 d S . . N(2) N 0.3065(14) 0.2500 -0.0596(8) 0.019(2) Uani 1.00 2 d S . . N(3) N 0.6338(17) 0.2500 -0.1839(10) 0.032(2) Uani 1.00 2 d S . . N(4) N 0.8288(16) 0.2500 0.1310(11) 0.031(2) Uani 1.00 2 d S . . C(1) C 0.4923(18) 0.2500 0.2197(11) 0.028(2) Uani 1.00 2 d S . . C(2) C 0.4182(19) 0.2500 0.2957(12) 0.036(3) Uani 1.00 2 d S . . C(3) C 0.271(2) 0.2500 0.2758(12) 0.037(3) Uani 1.00 2 d S . . C(4) C 0.1937(19) 0.2500 0.1789(11) 0.033(3) Uani 1.00 2 d S . . C(5) C 0.2777(17) 0.2500 0.1059(11) 0.025(2) Uani 1.00 2 d S . . C(6) C 0.2117(16) 0.2500 0.0008(11) 0.022(2) Uani 1.00 2 d S . . C(7) C 0.0653(15) 0.2500 -0.0313(12) 0.024(2) Uani 1.00 2 d S . . C(8) C 0.0128(17) 0.2500 -0.1332(12) 0.029(3) Uani 1.00 2 d S . . C(9) C 0.1067(18) 0.2500 -0.1950(12) 0.028(2) Uani 1.00 2 d S . . C(10) C 0.2554(17) 0.2500 -0.1546(10) 0.024(2) Uani 1.00 2 d S . . C(11) C 0.500(2) 0.2500 0.3997(14) 0.053(5) Uani 1.00 2 d S . . C(12) C 0.058(3) 0.2500 -0.3049(14) 0.052(5) Uani 1.00 2 d S . . C(13) C 0.5936(17) 0.2500 -0.1112(10) 0.022(2) Uani 1.00 2 d S . . C(14) C 0.7088(15) 0.2500 0.0798(11) 0.020(2) Uani 1.00 2 d S . . H(1) H 0.5943 0.2500 0.2344 0.034 Uiso 1.00 2 c R . . H(2) H 0.2199 0.2500 0.3274 0.044 Uiso 1.00 2 c R . . H(3) H 0.0917 0.2500 0.1636 0.040 Uiso 1.00 2 c R . . H(4) H 0.0015 0.2500 0.0128 0.029 Uiso 1.00 2 c R . . H(5) H -0.0877 0.2500 -0.1581 0.035 Uiso 1.00 2 c R . . H(6) H 0.3217 0.2500 -0.1970 0.029 Uiso 1.00 2 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt(1) 0.0155(3) 0.0274(2) 0.0171(3) 0.0000 0.0044(2) 0.0000 Zn(1) 0.0287(12) 0.124(2) 0.0224(11) 0.0000 -0.0031(9) 0.0000 O(1) 0.036(9) 0.21(2) 0.012(6) 0.0000 0.002(6) 0.0000 O(2) 0.032(8) 0.140(17) 0.023(7) 0.0000 -0.000(6) 0.0000 O(3) 0.049(11) 0.20(2) 0.024(7) 0.0000 0.015(8) 0.0000 O(4) 0.033(8) 0.153(19) 0.024(7) 0.0000 -0.015(6) 0.0000 O(5) 0.033(9) 0.20(2) 0.016(7) 0.0000 -0.004(6) 0.0000 O(7) 0.09(2) 0.23(3) 0.040(12) 0.0000 -0.005(13) 0.0000 N(1) 0.007(4) 0.032(5) 0.018(5) 0.0000 0.001(4) 0.0000 N(2) 0.024(6) 0.024(4) 0.008(4) 0.0000 -0.001(4) 0.0000 N(3) 0.021(6) 0.059(7) 0.017(6) 0.0000 0.007(5) 0.0000 N(4) 0.017(6) 0.052(7) 0.024(6) 0.0000 0.003(5) 0.0000 C(1) 0.017(6) 0.050(7) 0.017(6) 0.0000 0.001(5) 0.0000 C(2) 0.016(7) 0.075(11) 0.022(7) 0.0000 0.011(6) 0.0000 C(3) 0.021(7) 0.072(11) 0.013(6) 0.0000 -0.007(5) 0.0000 C(4) 0.017(7) 0.068(10) 0.014(6) 0.0000 0.002(5) 0.0000 C(5) 0.020(6) 0.025(5) 0.026(7) 0.0000 -0.003(5) 0.0000 C(6) 0.021(6) 0.018(4) 0.027(6) 0.0000 0.003(5) 0.0000 C(7) 0.005(5) 0.034(5) 0.036(7) 0.0000 0.009(5) 0.0000 C(8) 0.015(6) 0.041(6) 0.025(7) 0.0000 -0.013(5) 0.0000 C(9) 0.018(6) 0.036(6) 0.025(7) 0.0000 -0.010(5) 0.0000 C(10) 0.019(6) 0.040(6) 0.014(5) 0.0000 0.005(5) 0.0000 C(11) 0.028(10) 0.115(19) 0.013(7) 0.0000 -0.003(7) 0.0000 C(12) 0.034(11) 0.106(18) 0.012(7) 0.0000 -0.007(7) 0.0000 C(13) 0.018(6) 0.037(6) 0.012(5) 0.0000 0.001(5) 0.0000 C(14) 0.018(6) 0.007(3) 0.032(7) 0.0000 -0.001(5) 0.0000 #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt(1) N(1) 2.048(13) yes . . Pt(1) N(2) 2.046(12) yes . . Pt(1) C(13) 1.951(15) yes . . Pt(1) C(14) 1.894(13) yes . . Zn(1) O(1) 2.040(15) yes . . Zn(1) O(4) 2.019(15) yes . 1_656 Zn(1) O(5) 1.99(2) yes . . Zn(1) O(6) 2.20(3) yes . . Zn(1) O(6) 2.20(3) yes . 4_555 Zn(1) O(8) 2.01(3) yes . . Zn(1) O(8) 2.01(3) yes . 4_555 O(1) C(11) 1.29(2) yes . . O(2) C(11) 1.22(2) yes . . O(3) C(12) 1.24(3) yes . . O(4) C(12) 1.26(3) yes . . O(6) O(8) 1.01(5) yes . . N(1) C(1) 1.326(18) yes . . N(1) C(5) 1.384(19) yes . . N(2) C(6) 1.36(2) yes . . N(2) C(10) 1.332(17) yes . . N(3) C(13) 1.16(2) yes . . N(4) C(14) 1.223(19) yes . . C(1) C(2) 1.39(2) yes . . C(2) C(3) 1.37(2) yes . . C(2) C(11) 1.52(2) yes . . C(3) C(4) 1.42(2) yes . . C(4) C(5) 1.42(2) yes . . C(5) C(6) 1.49(2) yes . . C(6) C(7) 1.374(19) yes . . C(7) C(8) 1.43(2) yes . . C(8) C(9) 1.36(2) yes . . C(9) C(10) 1.41(2) yes . . C(9) C(12) 1.53(2) yes . . C(1) H(1) 0.950 no . . C(3) H(2) 0.951 no . . C(4) H(3) 0.950 no . . C(7) H(4) 0.950 no . . C(8) H(5) 0.950 no . . C(10) H(6) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N(1) Pt(1) N(2) 81.1(4) yes . . . N(1) Pt(1) C(13) 176.5(5) yes . . . N(1) Pt(1) C(14) 94.3(5) yes . . . N(2) Pt(1) C(13) 95.4(5) yes . . . N(2) Pt(1) C(14) 175.4(6) yes . . . C(13) Pt(1) C(14) 89.2(6) yes . . . O(1) Zn(1) O(4) 179.9(6) yes . . 1_656 O(1) Zn(1) O(5) 94.2(7) yes . . . O(1) Zn(1) O(6) 87.5(7) yes . . . O(1) Zn(1) O(6) 87.5(7) yes . . 4_555 O(1) Zn(1) O(8) 96.9(11) yes . . . O(1) Zn(1) O(8) 96.9(11) yes . . 4_555 O(4) Zn(1) O(5) 85.9(7) yes 1_656 . . O(4) Zn(1) O(6) 92.5(7) yes 1_656 . . O(4) Zn(1) O(6) 92.5(7) yes 1_656 . 4_555 O(4) Zn(1) O(8) 83.0(11) yes 1_656 . . O(4) Zn(1) O(8) 83.0(11) yes 1_656 . 4_555 O(5) Zn(1) O(6) 102.3(9) yes . . . O(5) Zn(1) O(6) 102.3(9) yes . . 4_555 O(5) Zn(1) O(8) 126.5(11) yes . . . O(5) Zn(1) O(8) 126.5(11) yes . . 4_555 O(6) Zn(1) O(6) 155.2(13) yes . . 4_555 O(6) Zn(1) O(8) 27.1(14) yes . . . O(6) Zn(1) O(8) 130.2(14) yes . . 4_555 O(6) Zn(1) O(8) 130.2(14) yes 4_555 . . O(6) Zn(1) O(8) 27.1(14) yes 4_555 . 4_555 O(8) Zn(1) O(8) 103.7(15) yes . . 4_555 Zn(1) O(1) C(11) 127.9(14) yes . . . Zn(1) O(4) C(12) 136.6(16) yes 1_454 . . Zn(1) O(6) O(8) 66(2) yes . . . Zn(1) O(8) O(6) 87(3) yes . . . Pt(1) N(1) C(1) 127.8(10) yes . . . Pt(1) N(1) C(5) 113.5(9) yes . . . C(1) N(1) C(5) 118.7(14) yes . . . Pt(1) N(2) C(6) 114.9(8) yes . . . Pt(1) N(2) C(10) 126.6(11) yes . . . C(6) N(2) C(10) 118.5(13) yes . . . N(1) C(1) C(2) 122.8(14) yes . . . C(1) C(2) C(3) 119.5(14) yes . . . C(1) C(2) C(11) 120.2(15) yes . . . C(3) C(2) C(11) 120.3(16) yes . . . C(2) C(3) C(4) 120.7(17) yes . . . C(3) C(4) C(5) 116.1(15) yes . . . N(1) C(5) C(4) 122.2(13) yes . . . N(1) C(5) C(6) 115.5(14) yes . . . C(4) C(5) C(6) 122.3(13) yes . . . N(2) C(6) C(5) 115.1(12) yes . . . N(2) C(6) C(7) 123.1(13) yes . . . C(5) C(6) C(7) 121.8(15) yes . . . C(6) C(7) C(8) 117.5(15) yes . . . C(7) C(8) C(9) 120.1(14) yes . . . C(8) C(9) C(10) 118.0(14) yes . . . C(8) C(9) C(12) 122.9(16) yes . . . C(10) C(9) C(12) 119.1(17) yes . . . N(2) C(10) C(9) 122.8(15) yes . . . O(1) C(11) O(2) 124.5(17) yes . . . O(1) C(11) C(2) 117.1(17) yes . . . O(2) C(11) C(2) 118.4(16) yes . . . O(3) C(12) O(4) 129.4(19) yes . . . O(3) C(12) C(9) 118(2) yes . . . O(4) C(12) C(9) 113(2) yes . . . Pt(1) C(13) N(3) 177.7(13) yes . . . Pt(1) C(14) N(4) 176.3(14) yes . . . N(1) C(1) H(1) 118.6 no . . . C(2) C(1) H(1) 118.7 no . . . C(2) C(3) H(2) 119.8 no . . . C(4) C(3) H(2) 119.5 no . . . C(3) C(4) H(3) 121.9 no . . . C(5) C(4) H(3) 121.9 no . . . C(6) C(7) H(4) 121.3 no . . . C(8) C(7) H(4) 121.2 no . . . C(7) C(8) H(5) 119.9 no . . . C(9) C(8) H(5) 120.0 no . . . N(2) C(10) H(6) 118.6 no . . . C(9) C(10) H(6) 118.6 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O(1) Zn(1) O(6) O(8) -110(2) ? . . . . O(6) Zn(1) O(1) C(11) -102.1(9) ? . . . . O(1) Zn(1) O(6) O(8) 110(2) ? . . 4_555 4_555 O(6) Zn(1) O(1) C(11) 102.1(9) ? 4_555 . . . O(1) Zn(1) O(8) O(6) 71(2) ? . . . . O(8) Zn(1) O(1) C(11) -127.6(11) ? . . . . O(1) Zn(1) O(8) O(6) -71(2) ? . . 4_555 4_555 O(8) Zn(1) O(1) C(11) 127.6(11) ? 4_555 . . . O(4) Zn(1) O(6) O(8) 69(2) ? 1_656 . . . O(6) Zn(1) O(4) C(12) -77.9(9) ? . . 1_656 1_656 O(4) Zn(1) O(6) O(8) -69(2) ? 1_656 . 4_555 4_555 O(6) Zn(1) O(4) C(12) 77.9(9) ? 4_555 . 1_656 1_656 O(4) Zn(1) O(8) O(6) -110(2) ? 1_656 . . . O(8) Zn(1) O(4) C(12) -52.4(11) ? . . 1_656 1_656 O(4) Zn(1) O(8) O(6) 110(2) ? 1_656 . 4_555 4_555 O(8) Zn(1) O(4) C(12) 52.4(11) ? 4_555 . 1_656 1_656 O(5) Zn(1) O(6) O(8) 156(2) ? . . . . O(5) Zn(1) O(6) O(8) -156(2) ? . . 4_555 4_555 O(5) Zn(1) O(8) O(6) -30(3) ? . . . . O(5) Zn(1) O(8) O(6) 30(3) ? . . 4_555 4_555 O(6) Zn(1) O(6) O(8) 32(4) ? . . 4_555 4_555 O(6) Zn(1) O(6) O(8) -32(4) ? 4_555 . . . O(6) Zn(1) O(8) O(6) -163(2) ? . . 4_555 4_555 O(8) Zn(1) O(6) O(8) -14(3) ? 4_555 . . . O(6) Zn(1) O(8) O(6) 163(2) ? 4_555 . . . O(8) Zn(1) O(6) O(8) 14(3) ? . . 4_555 4_555 O(8) Zn(1) O(8) O(6) -169(2) ? . . 4_555 4_555 O(8) Zn(1) O(8) O(6) 169(2) ? 4_555 . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Pt(1) Pt(1) 3.30935(7) ? . 2_645 Pt(1) Pt(1) 3.30935(7) ? . 2_655 Zn(1) O(7) 3.41(3) ? . 1_556 O(1) O(7) 3.13(4) ? . 1_556 O(2) O(5) 3.514(7) ? . 2_646 O(2) O(5) 3.514(7) ? . 2_656 O(2) O(6) 2.63(3) ? . 2_646 O(2) O(6) 2.63(4) ? . 3_666 O(3) O(6) 2.67(3) ? . 2_645 O(3) O(6) 2.67(3) ? . 3_665 O(3) O(7) 3.391(10) ? . 2_644 O(3) O(7) 3.391(10) ? . 2_654 O(3) O(8) 2.79(3) ? . 2_645 O(3) O(8) 2.79(3) ? . 3_665 O(3) O(8) 3.17(3) ? . 4_454 O(4) O(6) 3.05(3) ? . 4_454 O(4) O(7) 3.587(17) ? . 2_644 O(4) O(7) 3.587(17) ? . 2_654 O(4) O(8) 2.67(3) ? . 4_454 O(5) O(2) 3.514(7) ? . 2_646 O(5) O(2) 3.514(7) ? . 2_656 O(5) N(3) 2.74(2) ? . 1_556 O(5) C(2) 3.551(9) ? . 2_646 O(5) C(2) 3.551(9) ? . 2_656 O(5) C(11) 3.508(9) ? . 2_646 O(5) C(11) 3.508(9) ? . 2_656 O(6) O(2) 2.63(4) ? . 2_656 O(6) O(3) 2.67(3) ? . 2_655 O(6) O(6) 2.27(4) ? . 4_565 O(6) O(7) 3.07(4) ? . 2_755 O(6) O(8) 2.92(5) ? . 3_766 O(6) O(8) 2.96(4) ? . 4_565 O(6) C(3) 3.34(3) ? . 2_656 O(6) C(11) 3.57(4) ? . 2_656 O(7) Zn(1) 3.41(3) ? . 1_554 O(7) O(1) 3.13(4) ? . 1_554 O(7) O(3) 3.391(10) ? . 2_644 O(7) O(3) 3.391(10) ? . 2_654 O(7) O(4) 3.587(16) ? . 2_644 O(7) O(4) 3.587(16) ? . 2_654 O(7) O(6) 3.07(4) ? . 2_745 O(7) O(6) 3.07(4) ? . 3_765 O(7) O(8) 2.98(4) ? . 1_554 O(7) O(8) 2.94(4) ? . 2_745 O(7) O(8) 2.94(4) ? . 3_765 O(7) O(8) 2.98(4) ? . 4_554 O(7) N(4) 2.90(2) ? . 1_554 O(7) C(3) 3.54(4) ? . 1_654 O(7) C(12) 3.331(5) ? . 2_644 O(7) C(12) 3.331(5) ? . 2_654 O(8) O(3) 2.79(3) ? . 2_655 O(8) O(6) 2.92(5) ? . 3_766 O(8) O(6) 2.96(4) ? . 4_565 O(8) O(7) 2.98(4) ? . 1_556 O(8) O(7) 2.94(4) ? . 2_755 O(8) O(8) 2.06(6) ? . 3_766 O(8) O(8) 3.42(3) ? . 4_565 O(8) C(12) 3.50(4) ? . 2_655 N(1) N(3) 3.457(6) ? . 2_645 N(1) N(3) 3.457(6) ? . 2_655 N(1) C(13) 3.2997(13) ? . 2_645 N(1) C(13) 3.2997(13) ? . 2_655 N(2) C(14) 3.3017(15) ? . 2_645 N(2) C(14) 3.3017(15) ? . 2_655 N(3) O(5) 2.74(2) ? . 1_554 N(3) N(1) 3.457(6) ? . 2_645 N(3) N(1) 3.457(6) ? . 2_655 N(3) C(1) 3.502(7) ? . 2_645 N(3) C(1) 3.502(7) ? . 2_655 N(3) C(5) 3.517(6) ? . 2_645 N(3) C(5) 3.517(6) ? . 2_655 N(3) C(8) 3.53(2) ? . 1_655 N(4) O(7) 2.90(2) ? . 1_556 N(4) C(4) 3.40(2) ? . 1_655 N(4) C(7) 3.51(2) ? . 1_655 N(4) C(9) 3.433(5) ? . 2_645 N(4) C(9) 3.433(5) ? . 2_655 N(4) C(10) 3.416(6) ? . 2_645 N(4) C(10) 3.416(6) ? . 2_655 C(1) N(3) 3.502(7) ? . 2_645 C(1) N(3) 3.502(7) ? . 2_655 C(2) O(5) 3.551(9) ? . 2_646 C(2) O(5) 3.551(9) ? . 2_656 C(3) O(6) 3.34(3) ? . 2_646 C(3) O(6) 3.34(3) ? . 3_666 C(3) O(7) 3.54(4) ? . 1_456 C(4) N(4) 3.40(2) ? . 1_455 C(5) N(3) 3.517(6) ? . 2_645 C(5) N(3) 3.517(6) ? . 2_655 C(5) C(13) 3.504(7) ? . 2_645 C(5) C(13) 3.504(7) ? . 2_655 C(7) N(4) 3.51(2) ? . 1_455 C(8) N(3) 3.53(2) ? . 1_455 C(9) N(4) 3.433(5) ? . 2_645 C(9) N(4) 3.433(5) ? . 2_655 C(10) N(4) 3.416(6) ? . 2_645 C(10) N(4) 3.416(6) ? . 2_655 C(10) C(14) 3.450(6) ? . 2_645 C(10) C(14) 3.450(6) ? . 2_655 C(11) O(5) 3.508(9) ? . 2_646 C(11) O(5) 3.508(9) ? . 2_656 C(11) O(6) 3.57(4) ? . 2_646 C(11) O(6) 3.57(4) ? . 3_666 C(12) O(7) 3.331(5) ? . 2_644 C(12) O(7) 3.331(5) ? . 2_654 C(12) O(8) 3.50(4) ? . 2_645 C(12) O(8) 3.50(4) ? . 3_665 C(12) O(8) 3.14(3) ? . 4_454 C(13) N(1) 3.2997(14) ? . 2_645 C(13) N(1) 3.2997(14) ? . 2_655 C(13) C(5) 3.504(7) ? . 2_645 C(13) C(5) 3.504(7) ? . 2_655 C(14) N(2) 3.3017(15) ? . 2_645 C(14) N(2) 3.3017(15) ? . 2_655 C(14) C(10) 3.450(6) ? . 2_645 C(14) C(10) 3.450(6) ? . 2_655 O(4) H(2) 3.565 ? . 2_545 O(4) H(2) 3.565 ? . 2_555 O(5) H(2) 3.597 ? . 2_646 O(5) H(2) 3.597 ? . 2_656 O(6) H(2) 2.516 ? . 2_656 O(7) H(1) 3.221 ? . 1_554 O(7) H(2) 2.810 ? . 1_654 O(7) H(3) 3.174 ? . 1_654 O(8) H(2) 3.190 ? . 2_656 N(3) H(5) 2.597 ? . 1_655 N(4) H(3) 2.448 ? . 1_655 N(4) H(4) 2.559 ? . 1_655 C(4) H(5) 3.435 ? . 2_545 C(4) H(5) 3.435 ? . 2_555 C(7) H(4) 3.369 ? . 2_545 C(7) H(4) 3.369 ? . 2_555 C(8) H(3) 3.438 ? . 2_545 C(8) H(3) 3.438 ? . 2_555 C(13) H(5) 3.222 ? . 1_655 C(14) H(3) 3.595 ? . 1_655 C(14) H(4) 3.107 ? . 1_655 H(1) O(7) 3.221 ? . 1_556 H(1) H(6) 3.449 ? . 2_645 H(1) H(6) 3.449 ? . 2_655 H(2) O(4) 3.565 ? . 2_545 H(2) O(4) 3.565 ? . 2_555 H(2) O(5) 3.597 ? . 2_646 H(2) O(5) 3.597 ? . 2_656 H(2) O(6) 2.516 ? . 2_646 H(2) O(6) 2.516 ? . 3_666 H(2) O(7) 2.810 ? . 1_456 H(2) O(8) 3.190 ? . 2_646 H(2) O(8) 3.190 ? . 3_666 H(3) O(7) 3.174 ? . 1_456 H(3) N(4) 2.448 ? . 1_455 H(3) C(8) 3.438 ? . 2_545 H(3) C(8) 3.438 ? . 2_555 H(3) C(14) 3.595 ? . 1_455 H(3) H(5) 3.290 ? . 2_545 H(3) H(5) 3.290 ? . 2_555 H(4) N(4) 2.559 ? . 1_455 H(4) C(7) 3.369 ? . 2_545 H(4) C(7) 3.369 ? . 2_555 H(4) C(14) 3.107 ? . 1_455 H(4) H(4) 3.308 ? . 2_545 H(4) H(4) 3.308 ? . 2_555 H(5) N(3) 2.597 ? . 1_455 H(5) C(4) 3.435 ? . 2_545 H(5) C(4) 3.435 ? . 2_555 H(5) C(13) 3.222 ? . 1_455 H(5) H(3) 3.290 ? . 2_545 H(5) H(3) 3.290 ? . 2_555 H(6) H(1) 3.449 ? . 2_645 H(6) H(1) 3.449 ? . 2_655 #============================================================================== # End of CIF #==============================================================================