data_test _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'H O12 P3 Zn3, C5 H16 N2, H2 O' _chemical_formula_sum 'C5 H19 N2 O13 P3 Zn3' _chemical_formula_weight 604.24 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' 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.3275(15) _cell_length_b 8.3235(11) _cell_length_c 18.588(2) _cell_angle_alpha 90.00 _cell_angle_beta 96.979(3) _cell_angle_gamma 90.00 _cell_volume 1739.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.307 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1208 _exptl_absorpt_coefficient_mu 4.447 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2693 _exptl_absorpt_correction_T_max 0.4150 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10734 _diffrn_reflns_av_R_equivalents 0.0759 _diffrn_reflns_av_sigmaI/netI 0.1081 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 4.34 _diffrn_reflns_theta_max 30.00 _reflns_number_total 4954 _reflns_number_gt 3105 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^ > 2sigma(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^)+(0.0445P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4954 _refine_ls_number_parameters 237 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1047 _refine_ls_R_factor_gt 0.0561 _refine_ls_wR_factor_ref 0.1191 _refine_ls_wR_factor_gt 0.1059 _refine_ls_goodness_of_fit_ref 0.956 _refine_ls_restrained_S_all 0.957 _refine_ls_shift/su_max 0.084 _refine_ls_shift/su_mean 0.005 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 Zn1 Zn 0.62539(6) 0.63858(8) 0.20278(3) 0.01721(15) Uani 1 1 d . . . Zn2 Zn 0.35336(6) 0.64775(8) 0.26402(3) 0.01799(16) Uani 1 1 d . . . Zn3 Zn 0.63247(6) 0.54416(8) 0.42558(3) 0.01627(15) Uani 1 1 d . . . P1 P 0.56122(13) 0.85801(16) 0.32752(7) 0.0148(3) Uani 1 1 d . . . P2 P 0.63862(13) 0.57243(16) 0.59737(7) 0.0147(3) Uani 1 1 d . . . P3 P 0.19476(13) 0.92592(17) 0.18731(8) 0.0170(3) Uani 1 1 d . . . O1 O 0.6104(4) 0.7633(5) 0.3940(2) 0.0222(9) Uani 1 1 d . . . O2 O 0.6569(3) 0.9618(5) 0.3004(2) 0.0215(8) Uani 1 1 d . . . O3 O 0.4568(3) 0.9596(5) 0.3466(2) 0.0217(8) Uani 1 1 d . . . O4 O 0.5128(3) 0.7412(4) 0.2644(2) 0.0195(8) Uani 1 1 d . . . O5 O 0.6959(3) 0.7107(5) 0.6435(2) 0.0218(9) Uani 1 1 d . . . O6 O 0.6969(3) 0.5599(5) 0.52713(19) 0.0202(8) Uani 1 1 d . . . O7 O 0.6617(4) 0.4112(5) 0.6371(2) 0.0249(9) Uani 1 1 d . . . O8 O 0.5043(4) 0.6013(5) 0.5794(2) 0.0225(9) Uani 1 1 d . . . O9 O 0.2445(4) 0.9280(5) 0.1156(2) 0.0301(10) Uani 1 1 d . . . O10 O 0.2155(4) 0.7687(5) 0.2283(2) 0.0280(10) Uani 1 1 d . . . O11 O 0.2347(4) 1.0682(5) 0.2356(2) 0.0283(10) Uani 1 1 d . . . O12 O 0.0545(3) 0.9432(5) 0.1711(2) 0.0274(10) Uani 1 1 d . . . H12 H 0.0140 0.9582 0.1250 0.033 Uiso 1 1 d R . . O13 O -0.0639(5) 0.8951(8) 0.0413(3) 0.0640(18) Uani 1 1 d . . . N1 N 1.1136(6) 0.3779(11) 0.2286(4) 0.076(3) Uani 1 1 d . . . H1 H 1.1227 0.2892 0.2555 0.091 Uiso 1 1 calc R . . H2 H 1.0838 0.4557 0.2539 0.091 Uiso 1 1 calc R . . H3 H 1.1838 0.4085 0.2165 0.091 Uiso 1 1 calc R . . C1 C 1.0343(10) 0.3463(11) 0.1646(6) 0.071(3) Uani 1 1 d . . . H1A H 1.0791 0.2985 0.1288 0.085 Uiso 1 1 calc R . . H1B H 0.9757 0.2683 0.1759 0.085 Uiso 1 1 calc R . . C2 C 0.9741(9) 0.4839(13) 0.1338(5) 0.073(3) Uani 1 1 d D . . H2A H 1.0272 0.5638 0.1174 0.088 Uiso 1 1 calc R . . H2B H 0.9215 0.5324 0.1650 0.088 Uiso 1 1 calc R . . C3 C 0.909(2) 0.386(3) 0.0722(12) 0.290(17) Uani 1 1 d D . . H3A H 0.9604 0.3695 0.0349 0.348 Uiso 1 1 calc R . . H3B H 0.8884 0.2816 0.0903 0.348 Uiso 1 1 calc R . . C4 C 0.7973(14) 0.470(2) 0.0401(11) 0.154(7) Uani 1 1 d D . . H4A H 0.7575 0.5050 0.0807 0.185 Uiso 1 1 calc R . . H4B H 0.8231 0.5672 0.0175 0.185 Uiso 1 1 calc R . . C5 C 0.7039(7) 0.3982(9) -0.0131(4) 0.0434(19) Uani 1 1 d . . . H5A H 0.6661 0.4820 -0.0440 0.052 Uiso 1 1 calc R . . H5B H 0.7402 0.3226 -0.0435 0.052 Uiso 1 1 calc R . . N2 N 0.6136(5) 0.3151(6) 0.0232(3) 0.0295(12) Uani 1 1 d . . . H4 H 0.5598 0.2713 -0.0100 0.035 Uiso 1 1 calc R . . H5 H 0.5781 0.3850 0.0497 0.035 Uiso 1 1 calc R . . H6 H 0.6481 0.2384 0.0518 0.035 Uiso 1 1 calc 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0219(4) 0.0133(3) 0.0167(3) -0.0001(2) 0.0034(2) -0.0015(3) Zn2 0.0242(4) 0.0139(3) 0.0158(3) -0.0002(2) 0.0022(2) 0.0008(3) Zn3 0.0211(3) 0.0142(3) 0.0138(3) 0.0016(2) 0.0033(2) 0.0011(3) P1 0.0218(7) 0.0095(6) 0.0130(6) 0.0009(5) 0.0015(5) 0.0004(6) P2 0.0199(7) 0.0120(7) 0.0126(7) -0.0004(5) 0.0026(5) 0.0005(5) P3 0.0180(7) 0.0155(7) 0.0175(7) -0.0003(5) 0.0027(6) -0.0006(6) O1 0.033(2) 0.015(2) 0.018(2) 0.0048(16) 0.0003(17) -0.0003(17) O2 0.024(2) 0.017(2) 0.024(2) 0.0041(17) 0.0047(16) -0.0025(17) O3 0.030(2) 0.0151(19) 0.021(2) 0.0030(16) 0.0075(17) 0.0040(17) O4 0.022(2) 0.017(2) 0.019(2) -0.0043(15) 0.0021(15) -0.0043(17) O5 0.024(2) 0.019(2) 0.023(2) -0.0103(16) 0.0057(16) -0.0023(17) O6 0.024(2) 0.025(2) 0.0125(18) -0.0006(16) 0.0037(15) 0.0019(18) O7 0.038(3) 0.015(2) 0.023(2) 0.0045(16) 0.0072(18) 0.0053(17) O8 0.025(2) 0.018(2) 0.024(2) 0.0018(16) 0.0021(17) -0.0024(16) O9 0.037(3) 0.030(2) 0.026(2) -0.0040(18) 0.0133(19) -0.015(2) O10 0.027(2) 0.024(2) 0.033(2) 0.0072(18) 0.0004(19) 0.0020(18) O11 0.031(2) 0.024(2) 0.029(2) -0.0076(18) 0.0002(18) -0.0005(19) O12 0.017(2) 0.034(3) 0.029(2) 0.0011(19) -0.0040(17) 0.0037(19) O13 0.034(3) 0.112(6) 0.045(3) -0.002(3) -0.004(2) -0.002(3) N1 0.031(4) 0.133(8) 0.067(5) 0.053(5) 0.015(4) 0.016(4) C1 0.094(8) 0.042(5) 0.076(7) 0.003(5) 0.006(6) 0.011(5) C2 0.076(7) 0.077(7) 0.061(6) -0.018(5) -0.015(5) 0.018(6) C3 0.26(3) 0.40(5) 0.20(3) 0.01(3) 0.00(3) 0.02(3) C4 0.102(12) 0.138(15) 0.23(2) -0.047(14) 0.055(13) -0.068(11) C5 0.044(5) 0.036(4) 0.053(5) 0.002(3) 0.015(4) -0.010(3) N2 0.041(3) 0.021(3) 0.026(3) 0.000(2) 0.003(2) -0.002(2) _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 Zn1 O5 1.908(4) 4_575 y Zn1 O3 1.929(4) 2_645 y Zn1 O11 1.930(4) 2_645 y Zn1 O4 2.005(4) . y Zn2 O10 1.909(4) . y Zn2 O7 1.929(4) 3_666 y Zn2 O2 1.952(4) 2_645 y Zn2 O4 1.966(4) . y Zn3 O1 1.923(4) . y Zn3 O9 1.929(4) 2_645 y Zn3 O6 1.944(4) . y Zn3 O8 1.959(4) 3_666 y P1 O1 1.514(4) . y P1 O2 1.519(4) . y P1 O3 1.530(4) . y P1 O4 1.570(4) . y P2 O5 1.532(4) . y P2 O6 1.537(4) . y P2 O8 1.537(4) . y P2 O7 1.539(4) . y P3 O9 1.509(4) . y P3 O10 1.517(4) . y P3 O11 1.522(4) . y P3 O12 1.588(4) . y O2 Zn2 1.952(4) 2_655 ? O3 Zn1 1.929(4) 2_655 ? O5 Zn1 1.908(4) 4_576 ? O7 Zn2 1.929(4) 3_666 ? O8 Zn3 1.959(4) 3_666 ? O9 Zn3 1.929(4) 2_655 ? O11 Zn1 1.930(4) 2_655 ? O12 H12 0.9300 . ? N1 C1 1.425(11) . ? N1 H1 0.8900 . ? N1 H2 0.8900 . ? N1 H3 0.8900 . ? C1 C2 1.417(12) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C3 1.521(5) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.503(5) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.484(17) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 N2 1.464(8) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? N2 H4 0.8900 . ? N2 H5 0.8900 . ? N2 H6 0.8900 . ? 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 O5 Zn1 O3 116.42(17) 4_575 2_645 ? O5 Zn1 O11 99.84(17) 4_575 2_645 ? O3 Zn1 O11 111.23(18) 2_645 2_645 ? O5 Zn1 O4 112.95(16) 4_575 . ? O3 Zn1 O4 107.26(16) 2_645 . ? O11 Zn1 O4 108.87(17) 2_645 . ? O10 Zn2 O7 107.62(18) . 3_666 ? O10 Zn2 O2 102.67(17) . 2_645 ? O7 Zn2 O2 112.15(17) 3_666 2_645 ? O10 Zn2 O4 120.35(17) . . ? O7 Zn2 O4 106.52(17) 3_666 . ? O2 Zn2 O4 107.60(16) 2_645 . ? O1 Zn3 O9 115.35(18) . 2_645 ? O1 Zn3 O6 104.59(16) . . ? O9 Zn3 O6 102.41(17) 2_645 . ? O1 Zn3 O8 119.91(17) . 3_666 ? O9 Zn3 O8 106.04(18) 2_645 3_666 ? O6 Zn3 O8 106.82(16) . 3_666 ? O1 P1 O2 111.1(2) . . ? O1 P1 O3 108.5(2) . . ? O2 P1 O3 111.4(2) . . ? O1 P1 O4 110.4(2) . . ? O2 P1 O4 107.6(2) . . ? O3 P1 O4 107.8(2) . . ? O5 P2 O6 109.3(2) . . ? O5 P2 O8 110.2(2) . . ? O6 P2 O8 110.0(2) . . ? O5 P2 O7 110.5(2) . . ? O6 P2 O7 106.5(2) . . ? O8 P2 O7 110.2(2) . . ? O9 P3 O10 113.7(3) . . ? O9 P3 O11 113.4(2) . . ? O10 P3 O11 111.0(2) . . ? O9 P3 O12 107.7(2) . . ? O10 P3 O12 105.3(2) . . ? O11 P3 O12 105.1(2) . . ? P1 O1 Zn3 139.8(2) . . y P1 O2 Zn2 131.5(2) . 2_655 y P1 O3 Zn1 131.2(2) . 2_655 y P1 O4 Zn2 119.0(2) . . y P1 O4 Zn1 120.1(2) . . y Zn2 O4 Zn1 118.50(18) . . y P2 O5 Zn1 129.7(2) . 4_576 y P2 O6 Zn3 132.9(2) . . y P2 O7 Zn2 130.5(2) . 3_666 y P2 O8 Zn3 132.1(2) . 3_666 y P3 O9 Zn3 136.2(3) . 2_655 y P3 O10 Zn2 134.4(3) . . y P3 O11 Zn1 138.6(3) . 2_655 y P3 O12 H12 123.8 . . ? C1 N1 H1 109.5 . . ? C1 N1 H2 109.5 . . ? H1 N1 H2 109.5 . . ? C1 N1 H3 109.5 . . ? H1 N1 H3 109.5 . . ? H2 N1 H3 109.5 . . ? C2 C1 N1 114.3(8) . . ? C2 C1 H1A 108.7 . . ? N1 C1 H1A 108.7 . . ? C2 C1 H1B 108.7 . . ? N1 C1 H1B 108.7 . . ? H1A C1 H1B 107.6 . . ? C1 C2 C3 92.2(11) . . ? C1 C2 H2A 113.3 . . ? C3 C2 H2A 113.2 . . ? C1 C2 H2B 113.3 . . ? C3 C2 H2B 113.2 . . ? H2A C2 H2B 110.6 . . ? C4 C3 C2 111.0(14) . . ? C4 C3 H3A 109.4 . . ? C2 C3 H3A 109.4 . . ? C4 C3 H3B 109.5 . . ? C2 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? C5 C4 C3 125.0(12) . . ? C5 C4 H4A 106.1 . . ? C3 C4 H4A 106.1 . . ? C5 C4 H4B 106.1 . . ? C3 C4 H4B 106.1 . . ? H4A C4 H4B 106.3 . . ? N2 C5 C4 111.5(9) . . ? N2 C5 H5A 109.3 . . ? C4 C5 H5A 109.3 . . ? N2 C5 H5B 109.3 . . ? C4 C5 H5B 109.4 . . ? H5A C5 H5B 108.0 . . ? C5 N2 H4 109.5 . . ? C5 N2 H5 109.5 . . ? H4 N2 H5 109.5 . . ? C5 N2 H6 109.5 . . ? H4 N2 H6 109.5 . . ? H5 N2 H6 109.5 . . ? 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 O2 P1 O1 Zn3 -119.2(4) . . . . ? O3 P1 O1 Zn3 118.0(4) . . . . ? O4 P1 O1 Zn3 0.1(5) . . . . ? O9 Zn3 O1 P1 72.2(4) 2_645 . . . ? O6 Zn3 O1 P1 -176.2(4) . . . . ? O8 Zn3 O1 P1 -56.5(5) 3_666 . . . ? O1 P1 O2 Zn2 -161.8(3) . . . 2_655 ? O3 P1 O2 Zn2 -40.7(4) . . . 2_655 ? O4 P1 O2 Zn2 77.3(3) . . . 2_655 ? O1 P1 O3 Zn1 165.3(3) . . . 2_655 ? O2 P1 O3 Zn1 42.7(4) . . . 2_655 ? O4 P1 O3 Zn1 -75.2(3) . . . 2_655 ? O1 P1 O4 Zn2 81.2(3) . . . . ? O2 P1 O4 Zn2 -157.4(2) . . . . ? O3 P1 O4 Zn2 -37.1(3) . . . . ? O1 P1 O4 Zn1 -81.1(3) . . . . ? O2 P1 O4 Zn1 40.3(3) . . . . ? O3 P1 O4 Zn1 160.6(2) . . . . ? O10 Zn2 O4 P1 81.2(3) . . . . ? O7 Zn2 O4 P1 -41.4(3) 3_666 . . . ? O2 Zn2 O4 P1 -161.9(2) 2_645 . . . ? O10 Zn2 O4 Zn1 -116.2(2) . . . . ? O7 Zn2 O4 Zn1 121.2(2) 3_666 . . . ? O2 Zn2 O4 Zn1 0.7(3) 2_645 . . . ? O5 Zn1 O4 P1 -67.6(3) 4_575 . . . ? O3 Zn1 O4 P1 162.8(2) 2_645 . . . ? O11 Zn1 O4 P1 42.4(3) 2_645 . . . ? O5 Zn1 O4 Zn2 130.1(2) 4_575 . . . ? O3 Zn1 O4 Zn2 0.5(3) 2_645 . . . ? O11 Zn1 O4 Zn2 -120.0(2) 2_645 . . . ? O6 P2 O5 Zn1 142.7(3) . . . 4_576 ? O8 P2 O5 Zn1 21.7(4) . . . 4_576 ? O7 P2 O5 Zn1 -100.4(3) . . . 4_576 ? O5 P2 O6 Zn3 -130.9(3) . . . . ? O8 P2 O6 Zn3 -9.8(4) . . . . ? O7 P2 O6 Zn3 109.7(3) . . . . ? O1 Zn3 O6 P2 87.6(3) . . . . ? O9 Zn3 O6 P2 -151.8(3) 2_645 . . . ? O8 Zn3 O6 P2 -40.5(4) 3_666 . . . ? O5 P2 O7 Zn2 46.5(4) . . . 3_666 ? O6 P2 O7 Zn2 165.1(3) . . . 3_666 ? O8 P2 O7 Zn2 -75.5(4) . . . 3_666 ? O5 P2 O8 Zn3 -140.6(3) . . . 3_666 ? O6 P2 O8 Zn3 98.8(3) . . . 3_666 ? O7 P2 O8 Zn3 -18.3(4) . . . 3_666 ? O10 P3 O9 Zn3 -114.8(4) . . . 2_655 ? O11 P3 O9 Zn3 13.1(5) . . . 2_655 ? O12 P3 O9 Zn3 128.9(4) . . . 2_655 ? O9 P3 O10 Zn2 58.2(4) . . . . ? O11 P3 O10 Zn2 -70.9(4) . . . . ? O12 P3 O10 Zn2 175.8(3) . . . . ? O7 Zn2 O10 P3 132.4(4) 3_666 . . . ? O2 Zn2 O10 P3 -109.1(4) 2_645 . . . ? O4 Zn2 O10 P3 10.3(5) . . . . ? O9 P3 O11 Zn1 -76.2(5) . . . 2_655 ? O10 P3 O11 Zn1 53.1(5) . . . 2_655 ? O12 P3 O11 Zn1 166.4(4) . . . 2_655 ? N1 C1 C2 C3 179.6(14) . . . . ? C1 C2 C3 C4 158(2) . . . . ? C2 C3 C4 C5 -170.4(15) . . . . ? C3 C4 C5 N2 89(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O12 H12 O13 0.93 1.77 2.644(7) 155 . N1 H1 O11 0.89 2.29 2.915(9) 127 1_645 N1 H2 O12 0.89 2.22 2.874(9) 130 2_645 N1 H3 O2 0.89 1.92 2.806(8) 174 2_745 N2 H4 O8 0.89 1.99 2.823(6) 155 2_645 N2 H5 O3 0.89 2.11 2.902(6) 148 2_645 N2 H6 O7 0.89 2.01 2.837(7) 154 4_565 _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 1.972 _refine_diff_density_min -0.845 _refine_diff_density_rms 0.174