# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 1145/190 # # Supplementary material for Harrison, Phillips, Chavez, and Nenoff # Two data sets; maznaso and maznpo # # Paper reference: 9/06009J # data_global _publ_requested_journal ' J. Mater. Chem. ' _publ_contact_author ; William T. A. Harrison, Department of Chemistry, University of Aberdeen, Aberdeen AB24 3UE ; _publ_contact_author_email ' w.harrison@abdn.ac.uk ' data_maznaso _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens XSCANS' _computing_structure_solution 'SHELXS86' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CRYSTALS' _computing_molecular_graphics 'ORTEP-3' #**************************************************************************** _cell_length_a 7.814(3) _cell_angle_alpha 90. _cell_length_b 15.498(5) _cell_angle_beta 92.911(15) _cell_length_c 7.815(3) _cell_angle_gamma 90. _cell_volume 945.2 _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2+y,-z' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'Zn ' 0.2220 1.4310 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International_Tables_Vol_IV_Table_2.2B' 'As ' -0.0300 2.0070 16.6723 2.6345 6.0701 0.2647 3.4313 12.9479 4.2779 47.7972 2.5310 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' H6 C3 Zn4 As3 O13 N3 ' _chemical_formula_moiety ' H6 C3 Zn4 As3 O13 N3 ' _chemical_compound_source ; hydrothermal reaction ; _chemical_formula_weight 772.33 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 25 _cell_measurement_temperature 298 _cell_formula_units_Z 2 _exptl_crystal_description ' block ' _exptl_crystal_colour ' none ' _exptl_crystal_size_min 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.40 _exptl_crystal_density_diffrn 2.71 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 725.95 _exptl_absorpt_coefficient_mu 10.41 _exptl_absorpt_correction_type 'psi scans' _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 298 _diffrn_reflns_number 2600 _reflns_number_total 2413 _diffrn_reflns_av_R_equivalents 0.05 _reflns_number_observed 2301 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _reflns_limit_h_min -10 _reflns_limit_h_max 10 _reflns_limit_k_min -1 _reflns_limit_k_max 20 _reflns_limit_l_min 0 _reflns_limit_l_max 10 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -0.85 _refine_diff_density_max 1.40 _refine_ls_number_reflns 2301 _refine_ls_number_parameters 241 _refine_ls_R_factor_obs 0.0301 _refine_ls_wR_factor_obs 0.0398 _refine_ls_goodness_of_fit_obs 0.2861 _refine_ls_shift/su_max 0.016556 _refine_ls_structure_factor_coef F _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w/2\q # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type Zn1 0.19629(19) 0.30381(14) -0.08337(19) 0.0110 1.0000 Uani Zn2 -0.0694(2) 0.29781(13) 0.21827(19) 0.0118 1.0000 Uani Zn3 0.19654(19) 0.45889(12) 0.19510(19) 0.0110 1.0000 Uani Zn4 -0.11700(18) 0.43457(13) -0.08566(19) 0.0121 1.0000 Uani As1 0.08583(17) 0.38666(12) -0.43461(18) 0.0119 1.0000 Uani As2 -0.00052(19) 0.12729(12) -0.01458(18) 0.0127 1.0000 Uani As3 0.54844(17) 0.35986(12) 0.09467(18) 0.0126 1.0000 Uani O1 0.0513(11) 0.3740(6) 0.0653(11) 0.0111 1.0000 Uani O2 0.4146(12) 0.2762(7) 0.0417(14) 0.0181 1.0000 Uani O3 0.2508(12) 0.3630(7) -0.2964(12) 0.0175 1.0000 Uani O4 0.0701(15) 0.1992(7) -0.1530(14) 0.0207 1.0000 Uani O5 0.0379(14) 0.2969(7) 0.4484(11) 0.0198 1.0000 Uani O6 -0.3114(13) 0.3248(8) 0.2522(12) 0.0216 1.0000 Uani O7 -0.0495(16) 0.1735(7) 0.1685(13) 0.0214 1.0000 Uani O8 0.1413(14) 0.4688(8) 0.4358(13) 0.0207 1.0000 Uani O9 0.1761(13) 0.5761(7) 0.1062(14) 0.0207 1.0000 Uani O10 0.4399(13) 0.4431(8) 0.1687(17) 0.0313 1.0000 Uani O11 -0.3476(12) 0.3874(9) -0.0782(13) 0.0256 1.0000 Uani O12 -0.0845(12) 0.4184(8) -0.3295(12) 0.0227 1.0000 Uani O13 -0.1568(14) 0.5541(7) -0.0271(17) 0.0265 1.0000 Uani N1 0.5068(18) 0.1009(9) 0.058(2) 0.0276 1.0000 Uani N2 -0.057(2) 0.6142(11) 0.483(2) 0.0413 1.0000 Uani N3 -0.4103(17) 0.3250(9) 0.5832(18) 0.0297 1.0000 Uani C1 0.574(3) 0.0712(14) 0.232(3) 0.0396 1.0000 Uani C2 -0.241(4) 0.581(2) 0.444(5) 0.0871 1.0000 Uani C3 -0.362(3) 0.2357(14) 0.636(3) 0.0457 1.0000 Uani 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 Zn1 0.0098(7) 0.0116(8) 0.0113(7) 0.0003(7) -0.0006(5) 0.0000(6) Zn2 0.0115(7) 0.0135(8) 0.0104(7) -0.0001(7) -0.0003(5) -0.0007(7) Zn3 0.0096(7) 0.0114(7) 0.0121(8) 0.0001(6) -0.0001(5) 0.0008(6) Zn4 0.0094(7) 0.0140(7) 0.0127(7) 0.0011(6) -0.0016(5) 0.0003(6) As1 0.0131(6) 0.0138(6) 0.0087(6) 0.0004(5) -0.0007(5) -0.0010(6) As2 0.0141(7) 0.0099(6) 0.0140(7) -0.0009(6) -0.0005(4) -0.0024(6) As3 0.0064(6) 0.0172(7) 0.0142(6) 0.0002(6) -0.0005(5) 0.0017(5) O1 0.010(4) 0.012(4) 0.011(4) 0.002(4) 0.001(3) 0.002(4) O2 0.010(4) 0.013(5) 0.031(6) 0.000(4) -0.002(4) -0.003(4) O3 0.016(4) 0.028(6) 0.009(4) 0.001(4) -0.003(3) -0.004(4) O4 0.031(6) 0.011(5) 0.020(5) -0.001(4) 0.000(4) -0.007(5) O5 0.038(6) 0.016(5) 0.004(4) 0.002(4) -0.007(4) -0.003(5) O6 0.013(4) 0.039(7) 0.013(5) -0.003(5) -0.002(4) -0.001(5) O7 0.042(7) 0.014(5) 0.009(4) -0.005(4) 0.002(4) -0.003(5) O8 0.027(5) 0.019(5) 0.016(5) 0.003(5) 0.004(4) 0.002(5) O9 0.019(5) 0.015(5) 0.028(6) 0.004(5) -0.005(4) 0.004(4) O10 0.012(5) 0.031(7) 0.051(8) -0.019(6) 0.002(5) -0.001(5) O11 0.015(5) 0.049(7) 0.013(5) 0.007(5) 0.001(4) -0.006(5) O12 0.013(5) 0.044(7) 0.012(5) 0.005(5) 0.003(4) 0.000(5) O13 0.014(5) 0.012(5) 0.053(8) 0.001(5) -0.003(5) 0.001(4) N1 0.014(6) 0.023(7) 0.046(9) -0.009(7) 0.004(6) 0.002(5) N2 0.058(12) 0.04(1) 0.032(9) 0.007(7) 0.020(8) 0.026(8) N3 0.024(7) 0.043(9) 0.021(7) -0.009(7) -0.003(5) -0.006(7) C1 0.052(13) 0.034(11) 0.03(1) -0.013(9) 0.013(9) -0.01(1) C2 0.051(17) 0.12(3) 0.09(2) 0.07(2) 0.008(15) 0.010(18) C3 0.051(14) 0.045(11) 0.042(12) -0.01(1) 0.005(9) -0.008(11) _refine_ls_extinction_method 'None' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 . Zn2 . 3.2206(19) yes Zn1 . Zn3 . 3.242(2) yes Zn1 . Zn4 . 3.177(2) yes Zn1 . O1 . 1.99(1) yes Zn1 . O2 . 1.97(1) yes Zn1 . O3 . 1.97(1) yes Zn1 . O4 . 1.961(11) yes Zn2 . Zn3 . 3.259(2) yes Zn2 . Zn4 . 3.191(2) yes Zn2 . O1 . 1.96(1) yes Zn2 . O5 . 1.946(9) yes Zn2 . O6 . 1.97(1) yes Zn2 . O7 . 1.974(11) yes Zn3 . Zn4 . 3.2268(19) yes Zn3 . O1 . 1.983(9) yes Zn3 . O8 . 1.96(1) yes Zn3 . O9 . 1.948(11) yes Zn3 . O10 . 1.939(11) yes Zn4 . O1 . 1.960(8) yes Zn4 . O11 . 1.95(1) yes Zn4 . O12 . 1.95(1) yes Zn4 . O13 . 1.937(11) yes As1 . O3 . 1.679(9) yes As1 . O5 1_554 1.695(11) yes As1 . O8 1_554 1.697(11) yes As1 . O12 . 1.67(1) yes As2 . O4 . 1.667(11) yes As2 . O7 . 1.66(1) yes As2 . O9 2_545 1.71(1) yes As2 . O13 2_545 1.692(11) yes As3 . O2 . 1.70(1) yes As3 . O6 1_655 1.70(1) yes As3 . O10 . 1.663(12) yes As3 . O11 1_655 1.67(1) yes N1 . C1 . 1.50(3) yes N2 . C2 . 1.55(4) yes N3 . C3 . 1.49(3) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 . Zn1 . O2 . 109.5(4) yes O1 . Zn1 . O3 . 113.2(4) yes O2 . Zn1 . O3 . 107.6(4) yes O1 . Zn1 . O4 . 108.7(4) yes O2 . Zn1 . O4 . 111.6(5) yes O3 . Zn1 . O4 . 106.2(4) yes O1 . Zn2 . O5 . 111.8(4) yes O1 . Zn2 . O6 . 116.8(4) yes O5 . Zn2 . O6 . 104.4(4) yes O1 . Zn2 . O7 . 115.1(4) yes O5 . Zn2 . O7 . 98.1(5) yes O6 . Zn2 . O7 . 108.7(5) yes O1 . Zn3 . O8 . 113.3(4) yes O1 . Zn3 . O9 . 113.7(4) yes O8 . Zn3 . O9 . 104.6(5) yes O1 . Zn3 . O10 . 113.6(4) yes O8 . Zn3 . O10 . 112.2(5) yes O9 . Zn3 . O10 . 98.2(5) yes O1 . Zn4 . O11 . 113.3(5) yes O1 . Zn4 . O12 . 114.2(4) yes O11 . Zn4 . O12 . 98.5(4) yes O1 . Zn4 . O13 . 115.2(5) yes O11 . Zn4 . O13 . 101.1(5) yes O12 . Zn4 . O13 . 112.6(6) yes O3 . As1 . O5 1_554 108.0(5) yes O3 . As1 . O8 1_554 109.7(5) yes O5 1_554 As1 . O8 1_554 110.5(5) yes O3 . As1 . O12 . 110.6(5) yes O5 1_554 As1 . O12 . 110.3(6) yes O8 1_554 As1 . O12 . 107.8(6) yes O4 . As2 . O7 . 111.7(6) yes O4 . As2 . O9 2_545 108.9(5) yes O7 . As2 . O9 2_545 110.2(6) yes O4 . As2 . O13 2_545 108.2(6) yes O7 . As2 . O13 2_545 108.7(6) yes O9 2_545 As2 . O13 2_545 109.2(6) yes O2 . As3 . O6 1_655 107.3(5) yes O2 . As3 . O10 . 110.9(5) yes O6 1_655 As3 . O10 . 108.6(6) yes O2 . As3 . O11 1_655 108.5(6) yes O6 1_655 As3 . O11 1_655 110.3(5) yes O10 . As3 . O11 1_655 111.2(7) yes Zn1 . O1 . Zn2 . 109.5(5) yes Zn1 . O1 . Zn3 . 109.5(4) yes Zn2 . O1 . Zn3 . 111.6(4) yes Zn1 . O1 . Zn4 . 107.2(4) yes Zn2 . O1 . Zn4 . 109.1(4) yes Zn3 . O1 . Zn4 . 109.8(5) yes Zn1 . O2 . As3 . 117.4(6) yes Zn1 . O3 . As1 . 117.0(5) yes Zn1 . O4 . As2 . 123.4(6) yes Zn2 . O5 . As1 1_556 124.5(6) yes Zn2 . O6 . As3 1_455 124.1(6) yes Zn2 . O7 . As2 . 127.9(6) yes Zn3 . O8 . As1 1_556 126.2(7) yes Zn3 . O9 . As2 2_555 129.1(6) yes Zn3 . O10 . As3 . 130.9(7) yes Zn4 . O11 . As3 1_455 127.6(6) yes Zn4 . O12 . As1 . 131.6(6) yes Zn4 . O13 . As2 2_555 124.3(6) yes #===END data_maznpo _audit_creation_date 99-01-29 _audit_creation_method CRYSTALS_ver_07-07-97 # AC1-65-1 SMART HOUSTON DATA _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SMART' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS86' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CRYSTALS' _computing_molecular_graphics 'ORTEP-3' #**************************************************************************** _cell_length_a 7.6569(5) _cell_angle_alpha 90. _cell_length_b 15.241(1) _cell_angle_beta 92.740(1) _cell_length_c 7.6589(5) _cell_angle_gamma 90. _cell_volume 892.7 _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y+1/2,-z' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'Zn ' 0.2220 1.4310 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International_Tables_Vol_IV_Table_2.2B' 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International_Tables_Vol_IV_Table_2.2B' 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' C3 ZN4 P3 O13 N3 ' _chemical_formula_moiety ' C3 ZN4 P3 O13 N3 ' _chemical_compound_source ; ? ; _chemical_formula_weight 640.48 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 298 _cell_formula_units_Z 2 _exptl_crystal_description ' cube ' _exptl_crystal_colour ' none ' _exptl_crystal_size_min 0.01 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_max 0.01 _exptl_crystal_density_diffrn 2.38 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 618.51 _exptl_absorpt_coefficient_mu 5.77 _exptl_absorpt_correction_type SADABS _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 298 _diffrn_reflns_number 3112 _reflns_number_total 3112 _diffrn_reflns_av_R_equivalents 0.05 _reflns_number_observed 2694 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 28.50 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 10 _reflns_limit_h_min -10 _reflns_limit_h_max 10 _reflns_limit_k_min -20 _reflns_limit_k_max 14 _reflns_limit_l_min 0 _reflns_limit_l_max 10 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -4.69 _refine_diff_density_max 4.85 _refine_ls_number_reflns 2694 _refine_ls_number_parameters 106 _refine_ls_R_factor_obs 0.0807 _refine_ls_wR_factor_obs 0.0960 _refine_ls_goodness_of_fit_obs 2.0548 _refine_ls_shift/su_max 0.000150 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w/2\q # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type Zn1 0.1934(4) 0.3000(3) -0.0934(4) 0.0133(6) 1.0000 Uiso Zn2 -0.0815(3) 0.2954(3) 0.2100(4) 0.0122(7) 1.0000 Uiso Zn3 0.1932(4) 0.4560(2) 0.1920(4) 0.0126(5) 1.0000 Uiso Zn4 -0.1207(3) 0.4357(2) -0.0969(3) 0.0133(6) 1.0000 Uiso P1 0.0776(8) 0.3826(5) -0.4434(9) 0.0139(14) 1.0000 Uiso P2 -0.0016(9) 0.1256(4) -0.0116(9) 0.015(1) 1.0000 Uiso P3 0.5448(9) 0.3620(5) 0.0828(9) 0.0135(14) 1.0000 Uiso O1 0.048(2) 0.3715(9) 0.055(2) 0.013(3) 1.0000 Uiso O2 0.422(2) 0.2850(12) 0.033(2) 0.017(4) 1.0000 Uiso O3 0.231(2) 0.3572(12) -0.314(2) 0.014(3) 1.0000 Uiso O4 0.072(2) 0.1896(12) -0.141(2) 0.019(4) 1.0000 Uiso O5 0.023(2) 0.3016(14) 0.447(2) 0.019(4) 1.0000 Uiso O6 -0.326(2) 0.3289(13) 0.232(2) 0.021(4) 1.0000 Uiso O7 -0.069(3) 0.1730(14) 0.148(3) 0.026(4) 1.0000 Uiso O8 0.133(2) 0.4567(14) 0.435(2) 0.021(4) 1.0000 Uiso O9 0.155(2) 0.5751(12) 0.106(2) 0.023(4) 1.0000 Uiso O10 0.441(2) 0.4411(15) 0.156(3) 0.026(4) 1.0000 Uiso O11 -0.357(2) 0.3892(12) -0.077(2) 0.018(4) 1.0000 Uiso O12 -0.080(2) 0.4156(12) -0.346(2) 0.017(4) 1.0000 Uiso O13 -0.143(3) 0.5603(14) -0.047(3) 0.033(5) 1.0000 Uiso N1 0.508(4) 0.103(2) 0.059(4) 0.034(7) 1.0000 Uiso N2 -0.056(4) 0.608(3) -0.524(4) 0.05(1) 1.0000 Uiso N3 -0.415(3) 0.3270(13) -0.427(3) 0.029(4) 1.0000 Uiso C1 0.585(4) 0.067(3) 0.238(4) 0.035(8) 1.0000 Uiso C2 -0.241(7) 0.581(4) -0.556(7) 0.078(15) 1.0000 Uiso C3 -0.359(5) 0.240(2) -0.360(5) 0.046(7) 1.0000 Uiso _refine_ls_extinction_method 'None' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 . Zn2 . 3.210(3) yes Zn1 . Zn3 . 3.229(4) yes Zn1 . Zn4 . 3.171(4) yes Zn1 . O1 . 1.959(19) yes Zn1 . O2 . 1.975(18) yes Zn1 . O3 . 1.932(17) yes Zn1 . O4 . 1.949(19) yes Zn2 . Zn3 . 3.234(4) yes Zn2 . Zn4 . 3.181(4) yes Zn2 . O1 . 1.963(19) yes Zn2 . O5 . 1.951(19) yes Zn2 . O6 . 1.959(19) yes Zn2 . O7 . 1.93(2) yes Zn3 . Zn4 . 3.203(3) yes Zn3 . O1 . 1.968(13) yes Zn3 . O8 . 1.936(17) yes Zn3 . O9 . 1.948(18) yes Zn3 . O10 . 1.942(19) yes Zn4 . O1 . 1.961(12) yes Zn4 . O11 . 1.955(18) yes Zn4 . O12 . 1.972(18) yes Zn4 . O13 . 1.95(2) yes P1 . O3 . 1.551(19) yes P1 . O5 1_554 1.54(2) yes P1 . O8 1_554 1.54(2) yes P1 . O12 . 1.532(17) yes P2 . O4 . 1.516(19) yes P2 . O7 . 1.53(2) yes P2 . O9 2_545 1.556(18) yes P2 . O13 2_545 1.54(2) yes P3 . O2 . 1.54(2) yes P3 . O6 1_655 1.56(2) yes P3 . O10 . 1.56(2) yes P3 . O11 1_655 1.525(18) yes N1 . C1 . 1.57(5) yes N2 . C2 . 1.49(6) yes N3 . C3 . 1.48(4) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 . Zn1 . O2 . 107.0(6) yes O1 . Zn1 . O3 . 111.6(7) yes O2 . Zn1 . O3 . 108.4(7) yes O1 . Zn1 . O4 . 108.0(7) yes O2 . Zn1 . O4 . 113.3(8) yes O3 . Zn1 . O4 . 108.5(8) yes O1 . Zn2 . O5 . 109.7(7) yes O1 . Zn2 . O6 . 114.4(7) yes O5 . Zn2 . O6 . 104.9(7) yes O1 . Zn2 . O7 . 112.9(7) yes O5 . Zn2 . O7 . 104.6(9) yes O6 . Zn2 . O7 . 109.5(8) yes O1 . Zn3 . O8 . 111.1(8) yes O1 . Zn3 . O9 . 111.0(6) yes O8 . Zn3 . O9 . 106.3(8) yes O1 . Zn3 . O10 . 112.1(8) yes O8 . Zn3 . O10 . 114.8(6) yes O9 . Zn3 . O10 . 101.0(8) yes O1 . Zn4 . O11 . 111.1(8) yes O1 . Zn4 . O12 . 111.4(8) yes O11 . Zn4 . O12 . 102.1(6) yes O1 . Zn4 . O13 . 115.6(7) yes O11 . Zn4 . O13 . 104.3(8) yes O12 . Zn4 . O13 . 111.2(8) yes O3 . P1 . O5 1_554 109.1(11) yes O3 . P1 . O8 1_554 110.6(10) yes O5 1_554 P1 . O8 1_554 109.5(11) yes O3 . P1 . O12 . 111.0(10) yes O5 1_554 P1 . O12 . 109.2(10) yes O8 1_554 P1 . O12 . 107.4(10) yes O4 . P2 . O7 . 111.5(11) yes O4 . P2 . O9 2_545 108.1(10) yes O7 . P2 . O9 2_545 109.2(11) yes O4 . P2 . O13 2_545 108.8(11) yes O7 . P2 . O13 2_545 109.7(11) yes O9 2_545 P2 . O13 2_545 109.5(11) yes O2 . P3 . O6 1_655 106.9(11) yes O2 . P3 . O10 . 111.1(10) yes O6 1_655 P3 . O10 . 107.6(11) yes O2 . P3 . O11 1_655 109.2(10) yes O6 1_655 P3 . O11 1_655 111.0(10) yes O10 . P3 . O11 1_655 110.9(11) yes Zn1 . O1 . Zn2 . 109.9(7) yes Zn1 . O1 . Zn3 . 110.6(8) yes Zn2 . O1 . Zn3 . 110.7(8) yes Zn1 . O1 . Zn4 . 108.0(8) yes Zn2 . O1 . Zn4 . 108.3(8) yes Zn3 . O1 . Zn4 . 109.2(7) yes Zn1 . O2 . P3 . 123.3(11) yes Zn1 . O3 . P1 . 122.1(10) yes Zn1 . O4 . P2 . 128.6(11) yes Zn2 . O5 . P1 1_556 129.3(13) yes Zn2 . O6 . P3 1_455 126.4(11) yes Zn2 . O7 . P2 . 132.6(13) yes Zn3 . O8 . P1 1_556 131.6(13) yes Zn3 . O9 . P2 2_555 135.6(11) yes Zn3 . O10 . P3 . 131.3(13) yes Zn4 . O11 . P3 1_455 130.9(11) yes Zn4 . O12 . P1 . 133.5(11) yes Zn4 . O13 . P2 2_555 128.2(13) yes # end of file