Supplementary Material (ESI) for Journal of Materials Chemistry This journal is © The Royal Society of Chemistry 2001 data_CRYSTALS_cif _database_code_CSD 171710 _audit_creation_date 01-03-28 _audit_creation_method CRYSTALS # MNPO _journal_coden_Cambridge 1145 _publ_requested_journal 'Journal of Materials Chemistry' loop_ _publ_author_name 'Chippindale, Ann M.' 'Cowley, Andrew R.' 'Gaslain, Fabrice O. M.' 'Powell, Anthony V.' _publ_contact_author_name 'Dr Ann M Chippindale' _publ_contact_author_address ; Department of Chemistry The University of Reading Whiteknights Reading RG6 6AD UNITED KINGDOM ; _publ_contact_author_email 'A.M.CHIPPINDALE@RDG.AC.UK' _publ_section_title ; Synthesis and Characterisation of a Layered Organically-Templated Manganese Phosphate, [Mn2(HPO4)3].(NH3(CH2)2NH3)3/2.H2PO4, and its Reaction With Water ; # Diffractometer details #========================================================================== _diffrn_radiation_monochromator graphite _diffrn_measurement_device-type ' Enraf-nonius DIP2000 ' _computing_data_collection 'DIP2000 software Xpress (MAC Science, 1989)' _computing_data_reduction ; DIP2000 software DENZO (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; DIP2000 software DENZO (Otwinowski & Minor, 1996) ; #========================================================================== # General computing #========================================================================== _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_publication_material ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_molecular_graphics ; ATOMS for Windows v4.0 ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' _refine_ls_matrix_type full _atom_sites_solution_primary Direct_Methods _atom_sites_solution_hydrogens Geometric _refine_ls_hydrogen_treatment 'mixed' #**************************************************************************** _cell_length_a 6.6510(3) _cell_angle_alpha 87.687(3) _cell_length_b 9.3430(6) _cell_angle_beta 84.096(4) _cell_length_c 14.512(1) _cell_angle_gamma 89.066(4) _cell_volume 896.20 _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-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 'Mn ' 0.2950 0.7290 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543 1.0896 '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' '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' '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 H20 Mn2 P4 O16 N3 ' _chemical_formula_moiety ' C3 H20 Mn2 P4 O16 N3 ' _chemical_compound_source ; ? ; _chemical_formula_weight 587.95 _cell_measurement_reflns_used 8652 _cell_measurement_theta_min 0 _cell_measurement_theta_max 26.65 _cell_measurement_temperature 150 _cell_formula_units_Z 2.00 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' colourless ' _exptl_crystal_size_min 0.10 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_max 0.40 _exptl_crystal_density_diffrn 2.18 _exptl_crystal_density_meas ? _exptl_crystal_F_000 596.11 _exptl_absorpt_coefficient_mu 1.79 _exptl_absorpt_correction_type multi-scan _diffrn_ambient_temperature 150 _diffrn_reflns_number 8652 _reflns_number_total 3488 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_measured_fraction_theta_max 0.932 _reflns_number_observed 2939 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 26.57 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _reflns_limit_h_min -8 _reflns_limit_h_max 8 _reflns_limit_k_min -11 _reflns_limit_k_max 11 _reflns_limit_l_min 0 _reflns_limit_l_max 18 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -0.82 _refine_diff_density_max 0.80 _refine_ls_number_reflns 2939 _refine_ls_number_parameters 329 _refine_ls_R_factor_obs 0.0409 _refine_ls_wR_factor_obs 0.0462 _refine_ls_goodness_of_fit_obs 1.0398 _refine_ls_shift/esd_max 0.006480 _refine_ls_structure_factor_coef F _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method \wA # 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 MN1 0.0000 0.0000 0.0000 0.0085 1.0000 Uani MN2 0.5000 0.0000 0.0000 0.0080 1.0000 Uani MN3 0.23579(7) 0.32632(4) -0.00413(3) 0.0094 1.0000 Uani P1 0.2263(1) 0.14676(7) 0.17667(5) 0.0106 1.0000 Uani P2 0.2749(1) 0.15940(7) -0.18092(5) 0.0110 1.0000 Uani P3 0.2667(1) -0.30714(7) -0.02706(5) 0.0084 1.0000 Uani O1 0.2343(3) 0.0443(2) 0.0962(1) 0.0111 1.0000 Uani O2 0.2021(3) 0.3019(2) 0.1428(1) 0.0111 1.0000 Uani O3 0.4171(4) 0.1300(2) 0.2276(1) 0.0155 1.0000 Uani O4 0.0382(4) 0.1106(2) 0.2467(2) 0.0176 1.0000 Uani O5 0.2647(3) 0.0543(2) -0.0958(1) 0.0127 1.0000 Uani O6 0.2732(4) 0.3145(2) -0.1505(1) 0.0130 1.0000 Uani O7 0.1074(4) 0.1341(2) -0.2416(2) 0.0177 1.0000 Uani O8 0.4846(4) 0.1369(2) -0.2397(2) 0.0167 1.0000 Uani O9 0.4476(3) -0.2299(2) 0.0043(1) 0.0101 1.0000 Uani O10 0.0687(3) -0.2252(2) -0.0011(2) 0.0106 1.0000 Uani O11 0.2494(3) -0.4588(2) 0.0112(2) 0.0133 1.0000 Uani O12 0.3024(4) -0.3150(2) -0.1366(2) 0.0162 1.0000 Uani N1 0.1930(7) 0.0453(5) 0.5777(2) 0.0381 1.0000 Uani N2 -0.0854(5) 0.4547(3) 0.2582(2) 0.0238 1.0000 Uani C1 -0.0037(7) 0.0439(4) 0.5433(3) 0.0311 1.0000 Uani C2 0.0350(6) 0.5398(4) 0.3164(3) 0.0260 1.0000 Uani H1 -0.019(9) 0.018(5) 0.243(4) 0.0500 1.0000 Uiso H2 0.520(9) 0.038(4) -0.241(4) 0.0500 1.0000 Uiso H3 0.379(8) -0.236(5) -0.159(4) 0.0500 1.0000 Uiso P4 0.536(2) 0.290(1) 0.4505(7) 0.0186 0.330(4) Uani O13 0.705(1) 0.3806(8) 0.4795(6) 0.0225 0.330(4) Uani O14 0.546(1) 0.1340(8) 0.4735(5) 0.0192 0.330(4) Uani O15 0.327(1) 0.3512(8) 0.4926(5) 0.0239 0.330(4) Uani O16 0.546(1) 0.3170(7) 0.3410(5) 0.0172 0.330(4) Uani N3 0.224(2) 0.655(1) 0.1952(9) 0.0253 0.330(4) Uani C3 0.245(2) 0.577(2) 0.2846(9) 0.0262 0.330(4) Uani P5 0.5233(9) 0.3141(6) 0.4270(3) 0.0241 0.670(4) Uani O17 0.4830(7) 0.4629(5) 0.3863(3) 0.0317 0.670(4) Uani O18 0.3599(8) 0.2043(7) 0.3986(3) 0.0313 0.670(4) Uani O19 0.4734(8) 0.3042(6) 0.5339(3) 0.0340 0.670(4) Uani O20 0.7304(7) 0.2586(4) 0.3950(3) 0.0304 0.670(4) Uani N4 0.3654(7) 0.5430(4) 0.2174(3) 0.0150 0.670(4) Uani C4 0.1896(9) 0.6336(7) 0.2528(6) 0.0178 0.670(4) Uani H4 0.1854 0.1032 0.6345 0.0410 1.0000 Uiso H5 0.2359 -0.0551 0.5935 0.0410 1.0000 Uiso H6 0.2936 0.0886 0.5290 0.0410 1.0000 Uiso H7 -0.1039 0.0008 0.5923 0.0320 1.0000 Uiso H8 -0.0463 0.1444 0.5278 0.0320 1.0000 Uiso H9 -0.1842 0.3948 0.2990 0.0291 1.0000 Uiso H10 -0.1603 0.5209 0.2175 0.0291 1.0000 Uiso H11 0.0069 0.3911 0.2189 0.0291 1.0000 Uiso H12 -0.0575 0.6034 0.3557 0.0291 1.0000 Uiso H13 0.1097 0.4736 0.3571 0.0291 1.0000 Uiso H18 0.3606 0.6862 0.1666 0.0267 0.3302 Uiso H19 0.1347 0.7409 0.2060 0.0267 0.3302 Uiso H20 0.1638 0.5903 0.1525 0.0267 0.3302 Uiso H14 0.3029 0.6400 0.3292 0.0267 0.3302 Uiso H15 0.3320 0.4895 0.2757 0.0267 0.3302 Uiso H16 0.2379 0.7124 0.2893 0.0290 0.6698 Uiso H17 0.1222 0.6758 0.1993 0.0290 0.6698 Uiso H21 0.4639 0.6033 0.1768 0.0154 0.6698 Uiso H22 0.4328 0.5008 0.2709 0.0154 0.6698 Uiso H23 0.3172 0.4642 0.1809 0.0154 0.6698 Uiso 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 MN1 0.0098(3) 0.0042(3) 0.0158(3) -0.0021(2) -0.0002(2) 0.0004(2) MN2 0.0097(3) 0.0047(3) 0.0136(3) -0.0029(2) -0.0006(2) 0.0014(2) MN3 0.0121(3) 0.0048(2) 0.0145(2) -0.0013(2) -0.0005(2) 0.0005(2) P1 0.0158(4) 0.0065(3) 0.0119(3) -0.0018(3) 0.0005(3) -0.0001(3) P2 0.0163(4) 0.0066(3) 0.0128(3) -0.0007(3) -0.0017(3) -0.0017(3) P3 0.0090(4) 0.0040(3) 0.0185(4) -0.0029(3) -0.0016(3) 0.0005(3) O1 0.015(1) 0.0078(9) 0.014(1) -0.0037(7) -0.0009(8) 0.0004(8) O2 0.018(1) 0.0050(9) 0.016(1) -0.0027(7) 0.0005(8) 0.0001(8) O3 0.024(1) 0.011(1) 0.017(1) -0.0033(8) -0.0073(9) 0.0014(9) O4 0.027(1) 0.013(1) 0.022(1) -0.0058(9) 0.0093(9) -0.0075(9) O5 0.013(1) 0.0106(9) 0.0149(9) 0.0003(8) -0.0007(8) -0.0008(8) O6 0.021(1) 0.0071(9) 0.016(1) -0.0017(8) -0.0032(8) -0.0015(8) O7 0.032(2) 0.013(1) 0.019(1) 0.0026(8) -0.010(1) -0.0077(9) O8 0.026(1) 0.010(1) 0.021(1) 0.0019(8) 0.0084(9) 0.0009(9) O9 0.011(1) 0.0056(9) 0.018(1) -0.0027(7) -0.0016(8) 0.0008(7) O10 0.012(1) 0.0048(9) 0.025(1) -0.0033(8) -0.0017(8) 0.0022(7) O11 0.017(1) 0.0058(9) 0.024(1) -0.0010(8) -0.0020(9) -0.0004(8) O12 0.019(1) 0.015(1) 0.017(1) -0.0039(8) -0.0042(8) -0.0031(9) N1 0.048(3) 0.072(3) 0.020(2) -0.011(2) 0.005(1) -0.021(2) N2 0.028(2) 0.027(2) 0.032(2) -0.015(1) 0.010(1) -0.014(1) C1 0.052(3) 0.026(2) 0.024(2) -0.005(2) -0.008(2) 0.004(2) C2 0.023(2) 0.028(2) 0.038(2) -0.017(2) 0.002(2) -0.006(1) P4 0.021(2) 0.010(2) 0.031(5) 0.003(2) 0.000(3) -0.000(1) O13 0.022(4) 0.019(3) 0.034(4) -0.011(3) -0.005(3) 0.000(3) O14 0.016(4) 0.018(4) 0.024(4) 0.004(3) -0.002(3) -0.000(3) O15 0.024(5) 0.022(4) 0.028(4) -0.005(3) 0.002(3) -0.003(3) O16 0.039(5) 0.011(3) 0.014(3) 0.001(2) 0.004(3) -0.007(3) N3 0.021(6) 0.028(5) 0.033(6) -0.001(5) -0.011(4) -0.000(4) C3 0.034(8) 0.024(6) 0.027(6) -0.003(5) -0.009(5) -0.006(5) P5 0.020(1) 0.041(3) 0.022(2) -0.013(1) 0.003(1) -0.007(2) O17 0.035(3) 0.053(3) 0.023(2) -0.014(2) -0.010(2) 0.010(2) O18 0.034(3) 0.103(5) 0.024(2) -0.030(2) 0.012(2) -0.039(3) O19 0.047(3) 0.064(3) 0.018(2) -0.014(2) 0.004(2) -0.019(2) O20 0.025(2) 0.030(2) 0.037(2) 0.000(2) -0.000(2) -0.003(2) N4 0.016(2) 0.011(2) 0.021(2) -0.002(1) 0.002(2) -0.003(1) C4 0.019(3) 0.012(3) 0.030(4) -0.008(3) 0.002(3) -0.003(2) _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 MN1 . O1 . 2.250(2) yes MN1 . O1 2_555 2.250(2) yes MN1 . O5 . 2.181(2) yes MN1 . O5 2_555 2.181(2) yes MN1 . O10 . 2.146(2) yes MN1 . O10 2_555 2.146(2) yes MN2 . O1 . 2.181(2) yes MN2 . O1 2_655 2.181(2) yes MN2 . O5 . 2.237(2) yes MN2 . O5 2_655 2.237(2) yes MN2 . O9 . 2.179(2) yes MN2 . O9 2_655 2.179(2) yes MN3 . O2 . 2.124(2) yes MN3 . O6 . 2.120(2) yes MN3 . O9 2_655 2.277(2) yes MN3 . O10 2_555 2.242(2) yes MN3 . O11 1_565 2.033(2) yes P1 . O1 . 1.536(2) yes P1 . O2 . 1.524(2) yes P1 . O3 . 1.535(2) yes P1 . O4 . 1.561(2) yes P2 . O5 . 1.544(2) yes P2 . O6 . 1.531(2) yes P2 . O7 . 1.516(2) yes P2 . O8 . 1.574(2) yes P3 . O9 . 1.531(2) yes P3 . O10 . 1.533(2) yes P3 . O11 . 1.503(2) yes P3 . O12 . 1.588(2) yes O4 . H1 . 0.96(4) no O8 . H2 . 0.95(4) no O12 . H3 . 0.93(4) no N1 . C1 . 1.448(6) yes N1 . H4 . 1.000(4) no N1 . H5 . 1.000(5) no N1 . H6 . 1.000(4) no N2 . C2 . 1.484(5) yes N2 . H9 . 1.000(3) no N2 . H10 . 1.000(4) no N2 . H11 . 1.000(3) no C1 . C1 2_556 1.525(7) yes C1 . H7 . 1.000(5) no C1 . H8 . 1.000(4) no C2 . C3 . 1.47(1) yes C2 . C4 . 1.564(8) yes C2 . H12 . 1.000(4) no C2 . H13 . 1.000(4) no P4 . O13 . 1.52(1) yes P4 . O14 . 1.48(1) yes P4 . O15 . 1.57(1) yes P4 . O16 . 1.59(1) yes P4 . P5 . 0.414(8) yes P4 . O17 . 1.877(9) yes P4 . O18 . 1.68(1) yes P4 . O19 . 1.25(1) yes P4 . O20 . 1.48(1) yes O13 . P5 . 1.64(1) yes O13 . O20 . 1.701(8) yes O14 . P5 . 1.797(9) yes O15 . P5 . 1.58(1) yes O15 . O19 . 1.26(1) yes O16 . P5 . 1.242(9) yes O16 . O17 . 1.570(8) yes O16 . O20 . 1.599(9) yes N3 . C3 . 1.48(2) yes N3 . N4 . 1.44(1) yes N3 . C4 . 0.86(1) yes N3 . H18 . 1.00(1) no N3 . H19 . 1.00(1) no N3 . H20 . 1.00(1) no N3 . H17 . 0.70(1) no C3 . N4 . 1.24(1) yes C3 . C4 . 0.80(1) yes C3 . H14 . 1.00(1) no C3 . H15 . 1.00(2) no C3 . H16 . 1.27(1) no P5 . O17 . 1.519(7) yes P5 . O18 . 1.603(8) yes P5 . O19 . 1.551(6) yes P5 . O20 . 1.499(7) yes N4 . C4 . 1.492(7) yes N4 . H15 . 0.972(4) no N4 . H21 . 1.000(4) no N4 . H22 . 1.000(4) no N4 . H23 . 1.000(4) no C4 . H19 . 1.258(9) no C4 . H16 . 1.000(5) no C4 . H17 . 1.000(9) no H19 . H17 . 0.63 no H15 . H22 . 0.68 no 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 . MN1 . O1 2_555 179.99 no O1 . MN1 . O5 . 77.38(8) no O1 2_555 MN1 . O5 . 102.62(8) no O1 . MN1 . O5 2_555 102.62(8) no O1 2_555 MN1 . O5 2_555 77.38(8) no O5 . MN1 . O5 2_555 179.99 no O1 . MN1 . O10 . 93.39(8) no O1 2_555 MN1 . O10 . 86.61(8) no O5 . MN1 . O10 . 93.04(8) no O5 2_555 MN1 . O10 . 86.96(8) no O1 . MN1 . O10 2_555 86.61(8) no O1 2_555 MN1 . O10 2_555 93.39(8) no O5 . MN1 . O10 2_555 86.96(8) no O5 2_555 MN1 . O10 2_555 93.04(8) no O10 . MN1 . O10 2_555 179.99 no O1 . MN2 . O1 2_655 179.99 no O1 . MN2 . O5 . 77.66(8) no O1 2_655 MN2 . O5 . 102.34(8) no O1 . MN2 . O5 2_655 102.34(8) no O1 2_655 MN2 . O5 2_655 77.66(8) no O5 . MN2 . O5 2_655 179.99 no O1 . MN2 . O9 . 93.70(8) no O1 2_655 MN2 . O9 . 86.30(8) no O5 . MN2 . O9 . 94.91(8) no O5 2_655 MN2 . O9 . 85.09(8) no O1 . MN2 . O9 2_655 86.30(8) no O1 2_655 MN2 . O9 2_655 93.70(8) no O5 . MN2 . O9 2_655 85.09(8) no O5 2_655 MN2 . O9 2_655 94.91(8) no O9 . MN2 . O9 2_655 179.99 no O2 . MN3 . O6 . 170.85(8) no O2 . MN3 . O9 2_655 88.73(8) no O6 . MN3 . O9 2_655 87.15(8) no O2 . MN3 . O10 2_555 86.24(8) no O6 . MN3 . O10 2_555 90.42(8) no O9 2_655 MN3 . O10 2_555 131.81(7) no O2 . MN3 . O11 1_565 87.69(8) no O6 . MN3 . O11 1_565 101.37(8) no O9 2_655 MN3 . O11 1_565 109.06(9) no O10 2_555 MN3 . O11 1_565 118.55(8) no O1 . P1 . O2 . 111.3(1) no O1 . P1 . O3 . 110.7(1) no O2 . P1 . O3 . 109.9(1) no O1 . P1 . O4 . 108.9(1) no O2 . P1 . O4 . 107.2(1) no O3 . P1 . O4 . 108.6(1) no O5 . P2 . O6 . 110.5(1) no O5 . P2 . O7 . 112.0(1) no O6 . P2 . O7 . 111.5(1) no O5 . P2 . O8 . 108.2(1) no O6 . P2 . O8 . 105.7(1) no O7 . P2 . O8 . 108.8(1) no O9 . P3 . O10 . 111.2(1) no O9 . P3 . O11 . 112.6(1) no O10 . P3 . O11 . 109.8(1) no O9 . P3 . O12 . 107.3(1) no O10 . P3 . O12 . 108.9(1) no O11 . P3 . O12 . 106.8(1) no MN1 . O1 . MN2 . 97.23(8) no MN1 . O1 . P1 . 130.0(1) no MN2 . O1 . P1 . 125.5(1) no MN3 . O2 . P1 . 112.6(1) no P1 . O4 . H1 . 116.6(34) no MN1 . O5 . MN2 . 97.65(8) no MN1 . O5 . P2 . 127.5(1) no MN2 . O5 . P2 . 129.4(1) no MN3 . O6 . P2 . 111.8(1) no P2 . O8 . H2 . 110.3(35) no MN2 . O9 . MN3 2_655 103.34(9) no MN2 . O9 . P3 . 127.6(1) no MN3 2_655 O9 . P3 . 124.4(1) no MN1 . O10 . MN3 2_555 103.52(9) no MN1 . O10 . P3 . 131.5(1) no MN3 2_555 O10 . P3 . 122.9(1) no MN3 1_545 O11 . P3 . 152.2(1) no P3 . O12 . H3 . 108.0(35) no C1 . N1 . H4 . 109.5(4) no C1 . N1 . H5 . 109.5(4) no H4 . N1 . H5 . 109.5(4) no C1 . N1 . H6 . 109.5(4) no H4 . N1 . H6 . 109.5(4) no H5 . N1 . H6 . 109.5(4) no C2 . N2 . H9 . 109.5(3) no C2 . N2 . H10 . 109.5(3) no H9 . N2 . H10 . 109.5(3) no C2 . N2 . H11 . 109.5(3) no H9 . N2 . H11 . 109.5(3) no H10 . N2 . H11 . 109.5(3) no N1 . C1 . C1 2_556 110.5(5) no N1 . C1 . H7 . 109.2(3) no C1 2_556 C1 . H7 . 109.2(5) no N1 . C1 . H8 . 109.2(4) no C1 2_556 C1 . H8 . 109.2(4) no H7 . C1 . H8 . 109.5(4) no N2 . C2 . C3 . 120.6(5) no N2 . C2 . C4 . 109.6(4) no C3 . C2 . C4 . 30.3(5) no N2 . C2 . H12 . 109.4(3) no C3 . C2 . H12 . 122.8(6) no C4 . C2 . H12 . 109.4(4) no N2 . C2 . H13 . 109.4(3) no C3 . C2 . H13 . 79.2(7) no C4 . C2 . H13 . 109.4(4) no H12 . C2 . H13 . 109.5(4) no O13 . P4 . O14 . 116.6(7) no O13 . P4 . O15 . 109.4(8) no O14 . P4 . O15 . 109.1(8) no O13 . P4 . O16 . 104.4(7) no O14 . P4 . O16 . 109.9(8) no O15 . P4 . O16 . 107.0(6) no O13 . P4 . P5 . 98.6(25) no O14 . P4 . P5 . 133.9(29) no O15 . P4 . P5 . 83.9(25) no O16 . P4 . P5 . 27.8(22) no O13 . P4 . O17 . 80.4(5) no O14 . P4 . O17 . 160.1(8) no O15 . P4 . O17 . 71.6(5) no O16 . P4 . O17 . 53.0(3) no P5 . P4 . O17 . 26.9(22) no O13 . P4 . O18 . 169.3(7) no O14 . P4 . O18 . 70.0(6) no O15 . P4 . O18 . 74.4(6) no O16 . P4 . O18 . 65.0(5) no P5 . P4 . O18 . 71.6(24) no O13 . P4 . O19 . 80.5(7) no O14 . P4 . O19 . 86.3(6) no O15 . P4 . O19 . 51.6(6) no O16 . P4 . O19 . 157.6(9) no P5 . P4 . O19 . 130.5(29) no O13 . P4 . O20 . 68.9(6) no O14 . P4 . O20 . 82.2(7) no O15 . P4 . O20 . 167.3(6) no O16 . P4 . O20 . 62.5(6) no P5 . P4 . O20 . 84.0(26) no O17 . P4 . O18 . 91.6(5) no O17 . P4 . O19 . 107.6(8) no O18 . P4 . O19 . 109.0(8) no O17 . P4 . O20 . 95.8(5) no O18 . P4 . O20 . 105.1(7) no O19 . P4 . O20 . 137.5(8) no P4 . O13 . P5 . 14.5(3) no P4 . O13 . O20 . 54.5(6) no P5 . O13 . O20 . 53.3(3) no P4 . O14 . P5 . 9.6(6) no P4 . O15 . P5 . 15.2(3) no P4 . O15 . O19 . 51.1(5) no P5 . O15 . O19 . 65.2(4) no P4 . O16 . P5 . 8.9(6) no P4 . O16 . O17 . 72.8(5) no P5 . O16 . O17 . 64.2(4) no P4 . O16 . O20 . 55.4(5) no P5 . O16 . O20 . 62.2(4) no O17 . O16 . O20 . 104.7(5) no C3 . N3 . N4 . 50.4(7) no C3 . N3 . C4 . 25.8(7) no N4 . N3 . C4 . 76.1(8) no C3 . N3 . H18 . 109.5(10) no N4 . N3 . H18 . 73.5(6) no C4 . N3 . H18 . 127.0(11) no C3 . N3 . H19 . 109.5(12) no N4 . N3 . H19 . 156.9(12) no C4 . N3 . H19 . 84.8(12) no H18 . N3 . H19 . 109.5(10) no C3 . N3 . H20 . 109.5(10) no N4 . N3 . H20 . 90.1(7) no C4 . N3 . H20 . 112.9(12) no H18 . N3 . H20 . 109.5(12) no H19 . N3 . H20 . 109.5(9) no C3 . N3 . H17 . 102.8(15) no N4 . N3 . H17 . 144.5(15) no C4 . N3 . H17 . 78.9(15) no H18 . N3 . H17 . 141.9(15) no H19 . N3 . H17 . 38.5(5) no H20 . N3 . H17 . 76.9(9) no C2 . C3 . N3 . 102.3(11) no C2 . C3 . N4 . 133.9(9) no N3 . C3 . N4 . 63.3(7) no C2 . C3 . C4 . 81.4(13) no N3 . C3 . C4 . 28.0(8) no N4 . C3 . C4 . 91.2(12) no C2 . C3 . H14 . 111.2(10) no N3 . C3 . H14 . 111.2(13) no N4 . C3 . H14 . 114.8(12) no C4 . C3 . H14 . 102.5(15) no C2 . C3 . H15 . 111.2(11) no N3 . C3 . H15 . 111.2(10) no N4 . C3 . H15 . 49.9(6) no C4 . C3 . H15 . 137.3(15) no H14 . C3 . H15 . 109.5(14) no C2 . C3 . H16 . 101.2(10) no N3 . C3 . H16 . 65.7(9) no N4 . C3 . H16 . 109.8(11) no C4 . C3 . H16 . 52.1(10) no H14 . C3 . H16 . 50.4(6) no H15 . C3 . H16 . 147.1(13) no P4 . P5 . O13 . 66.9(24) no P4 . P5 . O14 . 36.6(24) no O13 . P5 . O14 . 96.3(4) no P4 . P5 . O15 . 80.9(26) no O13 . P5 . O15 . 103.3(5) no O14 . P5 . O15 . 94.7(4) no P4 . P5 . O16 . 143.3(28) no O13 . P5 . O16 . 116.9(6) no O14 . P5 . O16 . 110.8(6) no O15 . P5 . O16 . 128.3(6) no P4 . P5 . O17 . 146.0(27) no O13 . P5 . O17 . 88.9(4) no O14 . P5 . O17 . 174.4(5) no O15 . P5 . O17 . 81.9(4) no O16 . P5 . O17 . 68.5(4) no P4 . P5 . O18 . 94.2(25) no O13 . P5 . O18 . 160.7(5) no O14 . P5 . O18 . 64.7(4) no O15 . P5 . O18 . 76.5(4) no O16 . P5 . O18 . 75.4(5) no P4 . P5 . O19 . 37.8(24) no O13 . P5 . O19 . 68.8(4) no O14 . P5 . O19 . 67.8(3) no O15 . P5 . O19 . 47.4(4) no O16 . P5 . O19 . 174.2(7) no P4 . P5 . O20 . 80.1(25) no O13 . P5 . O20 . 65.5(4) no O14 . P5 . O20 . 72.0(4) no O15 . P5 . O20 . 160.6(4) no O16 . P5 . O20 . 70.7(5) no O17 . P5 . O18 . 110.0(4) no O17 . P5 . O19 . 112.4(5) no O18 . P5 . O19 . 99.2(4) no O17 . P5 . O20 . 112.4(4) no O18 . P5 . O20 . 108.6(5) no O19 . P5 . O20 . 113.4(4) no P4 . O17 . O16 . 54.2(5) no P4 . O17 . P5 . 7.1(6) no O16 . O17 . P5 . 47.4(4) no P4 . O18 . P5 . 14.2(3) no P4 . O19 . O15 . 77.3(6) no P4 . O19 . P5 . 11.7(6) no O15 . O19 . P5 . 67.3(5) no P4 . O20 . O13 . 56.6(6) no P4 . O20 . O16 . 62.1(4) no O13 . O20 . O16 . 96.5(4) no P4 . O20 . P5 . 16.0(3) no O13 . O20 . P5 . 61.2(4) no O16 . O20 . P5 . 47.1(3) no N3 . N4 . C3 . 66.3(8) no N3 . N4 . C4 . 34.1(5) no C3 . N4 . C4 . 32.3(6) no N3 . N4 . H15 . 116.1(7) no C3 . N4 . H15 . 51.9(8) no C4 . N4 . H15 . 82.8(4) no N3 . N4 . H21 . 83.2(6) no C3 . N4 . H21 . 129.6(7) no C4 . N4 . H21 . 109.5(4) no H15 . N4 . H21 . 148.8(5) no N3 . N4 . H22 . 141.0(6) no C3 . N4 . H22 . 78.2(8) no C4 . N4 . H22 . 109.5(5) no H15 . N4 . H22 . 40.1(2) no H21 . N4 . H22 . 109.5(4) no N3 . N4 . H23 . 99.7(5) no C3 . N4 . H23 . 114.3(7) no C4 . N4 . H23 . 109.5(4) no H15 . N4 . H23 . 92.0(3) no H21 . N4 . H23 . 109.5(4) no H22 . N4 . H23 . 109.5(4) no C2 . C4 . N3 . 140.8(9) no C2 . C4 . C3 . 68.3(11) no N3 . C4 . C3 . 126.2(14) no C2 . C4 . N4 . 109.7(5) no N3 . C4 . N4 . 69.8(8) no C3 . C4 . N4 . 56.5(10) no C2 . C4 . H19 . 122.0(5) no N3 . C4 . H19 . 52.3(8) no C3 . C4 . H19 . 166.8(12) no N4 . C4 . H19 . 120.8(6) no C2 . C4 . H16 . 109.4(6) no N3 . C4 . H16 . 107.1(9) no C3 . C4 . H16 . 88.9(12) no N4 . C4 . H16 . 109.4(5) no H19 . C4 . H16 . 79.9(4) no C2 . C4 . H17 . 109.4(5) no N3 . C4 . H17 . 43.4(8) no C3 . C4 . H17 . 160.6(11) no N4 . C4 . H17 . 109.4(6) no H19 . C4 . H17 . 29.6(2) no H16 . C4 . H17 . 109.5(7) no N3 . H19 . C4 . 42.9(7) no N3 . H19 . H17 . 44.0(6) no C4 . H19 . H17 . 51.8(3) no C3 . H15 . N4 . 78.2(8) no C3 . H15 . H22 . 115.4(7) no N4 . H15 . H22 . 72.1(3) no C3 . H16 . C4 . 39.0(6) no N3 . H17 . C4 . 57.6(11) no N3 . H17 . H19 . 97.5(8) no C4 . H17 . H19 . 98.7(3) no N4 . H22 . H15 . 67.8(2) no