data_Ba3[O3PCH2NH2PO3]2_13H2O _publ_contact_author_name 'Norbert Stock' _publ_contact_author_address ; Ludwig-Maximilians-University Butenandtstr. 5-13, Haus E 81377 Munich Germany ; _publ_contact_author_phone '+49-(0)89-2180-77617' _publ_contact_author_fax '+49-(0)89-2180-77622' _publ_contact_author_email 'norbert.stock@cup.uni-muenchen.de' _publ_requested_journal ; ; _publ_requested_coeditor_name ? _publ_section_title ; ; loop_ _publ_author_name _publ_author_address 'Stock, Norbert' ; Ludwig-Maximilians-University Butenandtstr. 5-13, Haus E 81377 Munich Germany ; 'Bein, Thomas' ; Ludwig-Maximilians-University Butenandtstr. 5-13, Haus E 81377 Munich Germany ; 'Bauer, Sebastian' ; Ludwig-Maximilians-University Butenandtstr. 5-13, Haus E 81377 Munich Germany ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4 H32 Ba3 N2 O19 P4' _chemical_formula_weight 948.22 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ba' 'Ba' -0.3244 2.2819 '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'C' 'C' 0.0033 0.0016 '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.287(2) _cell_length_b 13.5995(7) _cell_length_c 7.1862(6) _cell_angle_alpha 90.00 _cell_angle_beta 98.732(10) _cell_angle_gamma 90.00 _cell_volume 2249.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 200(3) _cell_measurement_reflns_used 5000 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 28.0 _exptl_crystal_description platelet _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.800 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1800 _exptl_absorpt_coefficient_mu 5.568 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4577 _exptl_absorpt_correction_T_max 0.8471 _exptl_absorpt_process_details ; Absorption correction with XRed, rev 1.09, STOE (Darmstadt, Germany) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(3) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_source_power 2.75 _diffrn_source_voltage 55 _diffrn_source_current 50 _diffrn_radiation_collimation '0.5 mm collimator' _diffrn_measurement_device_type 'STOE IPDS' _diffrn_measurement_method 'area detection' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9531 _diffrn_reflns_av_R_equivalents 0.0527 _diffrn_reflns_av_sigmaI/netI 0.0378 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.93 _reflns_number_total 2677 _reflns_number_gt 2298 _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^)+(0.0320P)^2^+18.6310P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00038(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2677 _refine_ls_number_parameters 162 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_gt 0.0293 _refine_ls_wR_factor_ref 0.0715 _refine_ls_wR_factor_gt 0.0696 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Ba1 Ba 0.0000 0.10062(3) 0.7500 0.01131(11) Uani 1 2 d S . . Ba2 Ba 0.241551(11) 0.090261(17) 0.89041(3) 0.00572(9) Uani 1 1 d . . . P1 P 0.29273(5) 0.14705(8) 1.35466(15) 0.0050(2) Uani 1 1 d . . . P2 P 0.38431(5) 0.41847(8) 1.89795(15) 0.0050(2) Uani 1 1 d . . . O1 O 0.26017(14) 0.2162(2) 1.2099(4) 0.0088(6) Uani 1 1 d . . . O2 O 0.25819(14) 0.1181(2) 1.5100(4) 0.0089(6) Uani 1 1 d . . . O3 O 0.31557(14) 0.0570(2) 1.2618(5) 0.0127(7) Uani 1 1 d . . . O4 O 0.32925(13) 0.4777(2) 1.8525(4) 0.0083(6) Uani 1 1 d . . . O5 O 0.43998(13) 0.4785(2) 1.9291(4) 0.0094(6) Uani 1 1 d . . . O6 O 0.38229(15) 0.3483(2) 2.0631(4) 0.0118(7) Uani 1 1 d . . . N1 N 0.34282(16) 0.2855(3) 1.6100(5) 0.0072(7) Uani 1 1 d . . . C1 C 0.3567(2) 0.2125(4) 1.4688(7) 0.0107(9) Uani 1 1 d . . . H1A H 0.365(2) 0.241(4) 1.378(9) 0.013 Uiso 1 1 d . . . H1B H 0.384(3) 0.174(4) 1.527(8) 0.013 Uiso 1 1 d . . . C2 C 0.39385(19) 0.3450(3) 1.6925(6) 0.0084(8) Uani 1 1 d . . . H2A H 0.427(2) 0.301(4) 1.730(8) 0.010 Uiso 1 1 d . . . H2B H 0.403(2) 0.389(4) 1.601(8) 0.010 Uiso 1 1 d . . . O7 O 0.3636(2) 0.1632(3) 1.9446(6) 0.0313(10) Uani 1 1 d . . . O8 O 0.4274(3) 0.0392(6) 1.2659(18) 0.119(4) Uani 1 1 d . . . O9 O 0.0020(3) 0.2926(6) 0.9450(18) 0.129(4) Uani 1 1 d . . . O10 O 0.0000 0.3899(13) 1.2500 0.272(18) Uani 1 2 d S . . 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 Ba1 0.00781(18) 0.0161(2) 0.01003(19) 0.000 0.00138(13) 0.000 Ba2 0.01028(14) 0.00357(13) 0.00390(13) -0.00050(9) 0.00290(9) -0.00117(9) P1 0.0071(5) 0.0043(5) 0.0036(5) -0.0016(4) 0.0007(4) -0.0003(4) P2 0.0052(5) 0.0055(5) 0.0044(5) -0.0013(4) 0.0004(4) -0.0011(4) O1 0.0142(16) 0.0051(14) 0.0060(14) 0.0004(12) -0.0016(12) -0.0005(12) O2 0.0123(15) 0.0097(14) 0.0051(14) 0.0014(12) 0.0022(12) -0.0015(12) O3 0.0144(16) 0.0089(15) 0.0142(16) -0.0064(13) -0.0001(13) 0.0047(13) O4 0.0066(14) 0.0118(15) 0.0070(14) 0.0017(12) 0.0025(12) 0.0017(12) O5 0.0065(15) 0.0124(15) 0.0089(15) -0.0007(12) 0.0002(12) -0.0046(12) O6 0.0170(17) 0.0116(16) 0.0073(15) 0.0017(12) 0.0034(13) -0.0032(13) N1 0.0061(17) 0.0075(17) 0.0073(17) -0.0022(15) -0.0012(13) 0.0007(14) C1 0.010(2) 0.013(2) 0.010(2) -0.0047(18) 0.0039(17) 0.0003(18) C2 0.0052(19) 0.010(2) 0.010(2) -0.0030(17) 0.0005(16) -0.0033(16) O7 0.044(3) 0.015(2) 0.040(2) -0.0042(18) 0.027(2) -0.0091(17) O8 0.039(4) 0.065(5) 0.262(12) -0.066(6) 0.050(5) -0.012(3) O9 0.045(4) 0.081(5) 0.265(13) -0.049(7) 0.034(6) 0.002(4) O10 0.088(11) 0.103(12) 0.66(6) 0.000 0.15(2) 0.000 _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 Ba1 O5 2.630(3) 3_444 ? Ba1 O5 2.630(3) 4_547 ? Ba1 O5 2.729(3) 8_454 ? Ba1 O5 2.729(3) 7_558 ? Ba1 O6 2.947(3) 7_558 ? Ba1 O6 2.947(3) 8_454 ? Ba1 O9 2.960(9) . ? Ba1 O9 2.960(9) 2_556 ? Ba1 P2 3.4141(11) 8_454 ? Ba1 P2 3.4141(11) 7_558 ? Ba1 Ba1 4.5166(5) 5_556 ? Ba1 Ba1 4.5166(5) 5_557 ? Ba2 O4 2.690(3) 4_547 ? Ba2 O1 2.728(3) 7_557 ? Ba2 O4 2.812(3) 7_558 ? Ba2 O2 2.844(3) 1_554 ? Ba2 O1 2.844(3) . ? Ba2 O3 2.885(3) 6 ? Ba2 O2 2.969(3) 6 ? Ba2 O7 2.979(4) 1_554 ? Ba2 O3 2.983(3) . ? Ba2 O6 3.069(3) 7_558 ? Ba2 P1 3.4554(11) . ? Ba2 P1 3.4634(11) 6 ? P1 O1 1.517(3) . ? P1 O2 1.524(3) . ? P1 O3 1.528(3) . ? P1 C1 1.821(5) . ? P1 Ba2 3.4634(11) 6_556 ? P2 O4 1.507(3) . ? P2 O5 1.519(3) . ? P2 O6 1.530(3) . ? P2 C2 1.824(4) . ? P2 Ba1 3.4141(11) 7_558 ? P2 Ba2 3.5031(11) 7_558 ? O1 Ba2 2.728(3) 7_557 ? O2 Ba2 2.844(3) 1_556 ? O2 Ba2 2.969(3) 6_556 ? O3 Ba2 2.885(3) 6_556 ? O4 Ba2 2.690(3) 4_557 ? O4 Ba2 2.812(3) 7_558 ? O5 Ba1 2.630(3) 3_556 ? O5 Ba1 2.729(3) 7_558 ? O6 Ba1 2.947(3) 7_558 ? O6 Ba2 3.069(3) 7_558 ? N1 C2 1.485(5) . ? N1 C1 1.490(6) . ? O7 Ba2 2.979(4) 1_556 ? 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 Ba1 O5 101.65(14) 3_444 4_547 ? O5 Ba1 O5 85.56(7) 3_444 8_454 ? O5 Ba1 O5 65.14(11) 4_547 8_454 ? O5 Ba1 O5 65.14(11) 3_444 7_558 ? O5 Ba1 O5 85.56(7) 4_547 7_558 ? O5 Ba1 O5 133.58(13) 8_454 7_558 ? O5 Ba1 O6 116.92(9) 3_444 7_558 ? O5 Ba1 O6 81.10(9) 4_547 7_558 ? O5 Ba1 O6 143.09(9) 8_454 7_558 ? O5 Ba1 O6 52.14(9) 7_558 7_558 ? O5 Ba1 O6 81.10(9) 3_444 8_454 ? O5 Ba1 O6 116.92(9) 4_547 8_454 ? O5 Ba1 O6 52.14(9) 8_454 8_454 ? O5 Ba1 O6 143.09(9) 7_558 8_454 ? O6 Ba1 O6 152.72(13) 7_558 8_454 ? O5 Ba1 O9 107.3(2) 3_444 . ? O5 Ba1 O9 144.85(17) 4_547 . ? O5 Ba1 O9 135.8(2) 8_454 . ? O5 Ba1 O9 88.8(2) 7_558 . ? O6 Ba1 O9 68.28(16) 7_558 . ? O6 Ba1 O9 87.37(18) 8_454 . ? O5 Ba1 O9 144.85(17) 3_444 2_556 ? O5 Ba1 O9 107.3(2) 4_547 2_556 ? O5 Ba1 O9 88.8(2) 8_454 2_556 ? O5 Ba1 O9 135.8(2) 7_558 2_556 ? O6 Ba1 O9 87.37(18) 7_558 2_556 ? O6 Ba1 O9 68.28(16) 8_454 2_556 ? O9 Ba1 O9 56.2(5) . 2_556 ? O5 Ba1 P2 84.05(7) 3_444 8_454 ? O5 Ba1 P2 90.43(7) 4_547 8_454 ? O5 Ba1 P2 25.67(7) 8_454 8_454 ? O5 Ba1 P2 147.28(7) 7_558 8_454 ? O6 Ba1 P2 158.50(6) 7_558 8_454 ? O6 Ba1 P2 26.55(6) 8_454 8_454 ? O9 Ba1 P2 111.81(19) . 8_454 ? O9 Ba1 P2 76.3(2) 2_556 8_454 ? O5 Ba1 P2 90.43(7) 3_444 7_558 ? O5 Ba1 P2 84.05(7) 4_547 7_558 ? O5 Ba1 P2 147.28(7) 8_454 7_558 ? O5 Ba1 P2 25.67(7) 7_558 7_558 ? O6 Ba1 P2 26.55(6) 7_558 7_558 ? O6 Ba1 P2 158.50(6) 8_454 7_558 ? O9 Ba1 P2 76.3(2) . 7_558 ? O9 Ba1 P2 111.81(19) 2_556 7_558 ? P2 Ba1 P2 171.28(4) 8_454 7_558 ? O5 Ba1 Ba1 94.06(7) 3_444 5_556 ? O5 Ba1 Ba1 33.25(7) 4_547 5_556 ? O5 Ba1 Ba1 31.89(6) 8_454 5_556 ? O5 Ba1 Ba1 111.81(7) 7_558 5_556 ? O6 Ba1 Ba1 113.15(6) 7_558 5_556 ? O6 Ba1 Ba1 83.84(6) 8_454 5_556 ? O9 Ba1 Ba1 155.4(3) . 5_556 ? O9 Ba1 Ba1 99.2(3) 2_556 5_556 ? P2 Ba1 Ba1 57.298(19) 8_454 5_556 ? P2 Ba1 Ba1 116.62(2) 7_558 5_556 ? O5 Ba1 Ba1 33.25(7) 3_444 5_557 ? O5 Ba1 Ba1 94.06(7) 4_547 5_557 ? O5 Ba1 Ba1 111.81(7) 8_454 5_557 ? O5 Ba1 Ba1 31.89(6) 7_558 5_557 ? O6 Ba1 Ba1 83.84(6) 7_558 5_557 ? O6 Ba1 Ba1 113.15(6) 8_454 5_557 ? O9 Ba1 Ba1 99.2(3) . 5_557 ? O9 Ba1 Ba1 155.4(3) 2_556 5_557 ? P2 Ba1 Ba1 116.62(2) 8_454 5_557 ? P2 Ba1 Ba1 57.298(19) 7_558 5_557 ? Ba1 Ba1 Ba1 105.410(17) 5_556 5_557 ? O4 Ba2 O1 113.26(9) 4_547 7_557 ? O4 Ba2 O4 82.92(7) 4_547 7_558 ? O1 Ba2 O4 120.26(9) 7_557 7_558 ? O4 Ba2 O2 67.14(9) 4_547 1_554 ? O1 Ba2 O2 67.44(9) 7_557 1_554 ? O4 Ba2 O2 148.67(9) 7_558 1_554 ? O4 Ba2 O1 150.45(9) 4_547 . ? O1 Ba2 O1 68.07(10) 7_557 . ? O4 Ba2 O1 72.56(9) 7_558 . ? O2 Ba2 O1 132.02(9) 1_554 . ? O4 Ba2 O3 74.57(9) 4_547 6 ? O1 Ba2 O3 124.81(9) 7_557 6 ? O4 Ba2 O3 114.89(9) 7_558 6 ? O2 Ba2 O3 66.99(9) 1_554 6 ? O1 Ba2 O3 130.65(9) . 6 ? O4 Ba2 O2 71.63(9) 4_547 6 ? O1 Ba2 O2 173.39(9) 7_557 6 ? O4 Ba2 O2 63.91(9) 7_558 6 ? O2 Ba2 O2 111.98(8) 1_554 6 ? O1 Ba2 O2 110.11(8) . 6 ? O3 Ba2 O2 51.10(9) 6 6 ? O4 Ba2 O7 138.83(10) 4_547 1_554 ? O1 Ba2 O7 71.86(11) 7_557 1_554 ? O4 Ba2 O7 131.78(11) 7_558 1_554 ? O2 Ba2 O7 79.33(11) 1_554 1_554 ? O1 Ba2 O7 70.64(10) . 1_554 ? O3 Ba2 O7 70.64(10) 6 1_554 ? O2 Ba2 O7 101.53(10) 6 1_554 ? O4 Ba2 O3 135.09(9) 4_547 . ? O1 Ba2 O3 111.46(9) 7_557 . ? O4 Ba2 O3 71.30(9) 7_558 . ? O2 Ba2 O3 137.34(9) 1_554 . ? O1 Ba2 O3 51.14(9) . . ? O3 Ba2 O3 83.64(8) 6 . ? O2 Ba2 O3 64.17(9) 6 . ? O7 Ba2 O3 61.54(11) 1_554 . ? O4 Ba2 O6 74.47(9) 4_547 7_558 ? O1 Ba2 O6 77.85(9) 7_557 7_558 ? O4 Ba2 O6 50.49(9) 7_558 7_558 ? O2 Ba2 O6 109.62(9) 1_554 7_558 ? O1 Ba2 O6 77.22(9) . 7_558 ? O3 Ba2 O6 147.25(9) 6 7_558 ? O2 Ba2 O6 108.18(9) 6 7_558 ? O7 Ba2 O6 142.05(10) 1_554 7_558 ? O3 Ba2 O6 111.64(9) . 7_558 ? O4 Ba2 P1 147.28(7) 4_547 . ? O1 Ba2 P1 91.63(6) 7_557 . ? O4 Ba2 P1 65.78(7) 7_558 . ? O2 Ba2 P1 145.18(7) 1_554 . ? O1 Ba2 P1 25.60(6) . . ? O3 Ba2 P1 109.22(7) 6 . ? O2 Ba2 P1 85.59(6) 6 . ? O7 Ba2 P1 67.49(9) 1_554 . ? O3 Ba2 P1 26.16(6) . . ? O6 Ba2 P1 91.50(6) 7_558 . ? O4 Ba2 P1 66.75(7) 4_547 6 ? O1 Ba2 P1 150.58(7) 7_557 6 ? O4 Ba2 P1 89.16(7) 7_558 6 ? O2 Ba2 P1 87.36(7) 1_554 6 ? O1 Ba2 P1 127.52(6) . 6 ? O3 Ba2 P1 25.85(6) 6 6 ? O2 Ba2 P1 25.97(6) 6 6 ? O7 Ba2 P1 89.30(8) 1_554 6 ? O3 Ba2 P1 76.51(6) . 6 ? O6 Ba2 P1 126.98(6) 7_558 6 ? P1 Ba2 P1 101.99(3) . 6 ? O1 P1 O2 113.48(18) . . ? O1 P1 O3 111.59(18) . . ? O2 P1 O3 111.74(19) . . ? O1 P1 C1 107.2(2) . . ? O2 P1 C1 106.5(2) . . ? O3 P1 C1 105.9(2) . . ? O1 P1 Ba2 54.08(12) . . ? O2 P1 Ba2 120.44(13) . . ? O3 P1 Ba2 59.41(13) . . ? C1 P1 Ba2 133.07(16) . . ? O1 P1 Ba2 119.12(13) . 6_556 ? O2 P1 Ba2 58.58(13) . 6_556 ? O3 P1 Ba2 55.42(14) . 6_556 ? C1 P1 Ba2 133.61(17) . 6_556 ? Ba2 P1 Ba2 77.95(2) . 6_556 ? O4 P2 O5 115.09(19) . . ? O4 P2 O6 112.08(18) . . ? O5 P2 O6 110.31(18) . . ? O4 P2 C2 108.7(2) . . ? O5 P2 C2 101.96(19) . . ? O6 P2 C2 108.0(2) . . ? O4 P2 Ba1 138.66(13) . 7_558 ? O5 P2 Ba1 51.10(12) . 7_558 ? O6 P2 Ba1 59.42(13) . 7_558 ? C2 P2 Ba1 112.26(15) . 7_558 ? O4 P2 Ba2 51.08(12) . 7_558 ? O5 P2 Ba2 134.88(13) . 7_558 ? O6 P2 Ba2 61.02(13) . 7_558 ? C2 P2 Ba2 123.07(14) . 7_558 ? Ba1 P2 Ba2 107.09(3) 7_558 7_558 ? P1 O1 Ba2 139.91(17) . 7_557 ? P1 O1 Ba2 100.33(15) . . ? Ba2 O1 Ba2 111.93(10) 7_557 . ? P1 O2 Ba2 154.55(18) . 1_556 ? P1 O2 Ba2 95.45(15) . 6_556 ? Ba2 O2 Ba2 96.92(9) 1_556 6_556 ? P1 O3 Ba2 98.73(16) . 6_556 ? P1 O3 Ba2 94.43(15) . . ? Ba2 O3 Ba2 95.71(10) 6_556 . ? P2 O4 Ba2 149.54(18) . 4_557 ? P2 O4 Ba2 104.28(15) . 7_558 ? Ba2 O4 Ba2 104.51(10) 4_557 7_558 ? P2 O5 Ba1 140.55(18) . 3_556 ? P2 O5 Ba1 103.22(15) . 7_558 ? Ba1 O5 Ba1 114.86(11) 3_556 7_558 ? P2 O6 Ba1 94.03(15) . 7_558 ? P2 O6 Ba2 93.13(15) . 7_558 ? Ba1 O6 Ba2 135.29(11) 7_558 7_558 ? C2 N1 C1 113.0(3) . . ? N1 C1 P1 112.7(3) . . ? N1 C2 P2 115.7(3) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.93 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.652 _refine_diff_density_min -1.765 _refine_diff_density_rms 0.200