#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:41:55 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1315 $ #$URL: svn://localhost/testcod/cif/4/50/00/4500021.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4500021 loop_ _publ_author_name 'Colodrero, Rosario M. P.' 'Cabeza, Aurelio' 'Olivera-Pastor, Pascual' 'Papadaki, Maria' 'Rius, Jordi' 'Choquesillo-Lazarte, Duane' 'Garc\'ia-Ruiz, Juan M.' 'Demadis, Konstantinos D.' 'Aranda, Miguel A. G.' _publ_section_title ; Common Structural Features in Calcium Hydroxyphosphonoacetates. A High-Throughput Screening ; _journal_issue 5 _journal_name_full 'Crystal Growth & Design' _journal_page_first 1713 _journal_page_last 1722 _journal_paper_doi 10.1021/cg101652e _journal_volume 11 _journal_year 2011 _chemical_formula_sum 'C8 H10 Ca4 Na2 O27 P4' _chemical_formula_weight 868.34 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 76.1740(10) _cell_angle_beta 89.5740(10) _cell_angle_gamma 75.5240(10) _cell_formula_units_Z 1 _cell_length_a 6.6400(7) _cell_length_b 8.7164(9) _cell_length_c 11.5047(12) _cell_measurement_temperature 293(2) _cell_volume 625.07(11) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.990 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0188 _diffrn_reflns_av_sigmaI/netI 0.0211 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 6112 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.83 _exptl_absorpt_coefficient_mu 1.281 _exptl_crystal_density_diffrn 2.307 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 436 _refine_diff_density_max 2.124 _refine_diff_density_min -0.948 _refine_diff_density_rms 0.150 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.194 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 198 _refine_ls_number_reflns 2172 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.194 _refine_ls_R_factor_all 0.0585 _refine_ls_R_factor_gt 0.0560 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+6.8126P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1532 _refine_ls_wR_factor_ref 0.1545 _reflns_number_gt 2050 _reflns_number_total 2172 _reflns_threshold_expression >2sigma(I) _cod_data_source_file cg101652e_si_002.cif _cod_data_source_block Ca2Na(H1HPA)(HPA).1.5H2O _cod_original_sg_symbol_H-M P-1 _cod_database_code 4500021 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 P1 P 0.5989(2) 0.61722(18) -0.15225(14) 0.0140(4) Uani 1 1 d . . . O1 O 0.4227(7) 0.7651(5) -0.1433(4) 0.0194(9) Uani 1 1 d . . . Ca2 Ca 0.41749(19) 0.81004(15) 0.05635(12) 0.0185(3) Uani 1 1 d . . . O2 O 0.5049(7) 0.4714(5) -0.1313(4) 0.0189(9) Uani 1 1 d . . . O3 O 0.7889(6) 0.5942(5) -0.0713(4) 0.0179(9) Uani 1 1 d . . . P2 P -0.0968(2) 0.79851(19) 0.11058(14) 0.0152(4) Uani 1 1 d . . . O5 O -0.1357(7) 0.6374(5) 0.1800(4) 0.0221(10) Uani 1 1 d . . . H5 H -0.1775 0.6109 0.2502 0.027 Uiso 1 1 d R . . O7 O 0.0834(6) 0.7767(5) 0.0291(4) 0.0186(9) Uani 1 1 d . . . C2 C 0.7873(10) 0.7846(8) -0.3442(6) 0.0206(14) Uani 1 1 d . . . O11 O 0.5075(9) 0.6730(7) -0.3866(4) 0.0382(14) Uani 1 1 d . . . H11 H 0.4369 0.6057 -0.3920 0.046 Uiso 1 1 d R . . O12 O 0.3035(8) 1.0931(7) 0.4243(5) 0.0368(13) Uani 1 1 d . . . C1 C 0.6827(10) 0.6448(8) -0.3061(6) 0.0206(14) Uani 1 1 d . . . H1 H 0.7824 0.5435 -0.3123 0.025 Uiso 1 1 calc R . . O6 O 0.7058(7) 0.9144(5) 0.0432(4) 0.0213(10) Uani 1 1 d . . . O13 O -0.0383(7) 0.7677(6) -0.2944(4) 0.0279(11) Uani 1 1 d . . . O21 O -0.2255(8) 0.9475(6) 0.2909(4) 0.0295(11) Uani 1 1 d . . . H21 H -0.2879 1.0383 0.2443 0.044 Uiso 1 1 d R . . O23 O 0.3211(8) 0.8200(8) 0.2504(5) 0.0410(14) Uani 1 1 d . . . O22 O 0.1393(11) 0.7794(8) 0.4127(5) 0.0501(16) Uani 1 1 d . . . C3 C -0.0414(10) 0.9086(8) 0.2207(6) 0.0213(14) Uani 1 1 d . . . H3 H -0.0214 1.0132 0.1744 0.026 Uiso 1 1 calc R . . C4 C 0.1516(12) 0.8268(9) 0.3028(7) 0.0321(17) Uani 1 1 d . . . Na1 Na 0.5354(3) 0.8217(2) 0.41718(18) 0.0067(4) Uiso 1 1 d . . . O1W O 0.7312(10) 0.5531(8) 0.4038(6) 0.0497(16) Uani 1 1 d . . . Ca1 Ca 0.13931(18) 0.60246(15) -0.11333(11) 0.0158(3) Uani 1 1 d . . . O2W O 0.0325(10) 0.9825(8) 0.5212(6) -0.0003(14) Uiso 0.50 1 d P . . 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 P1 0.0123(7) 0.0140(8) 0.0148(8) -0.0023(6) 0.0006(6) -0.0031(6) O1 0.017(2) 0.017(2) 0.022(2) -0.0030(18) 0.0016(18) -0.0014(17) Ca2 0.0159(6) 0.0163(6) 0.0239(7) -0.0041(5) 0.0006(5) -0.0062(5) O2 0.017(2) 0.018(2) 0.021(2) -0.0026(18) 0.0018(18) -0.0056(18) O3 0.016(2) 0.021(2) 0.015(2) -0.0016(18) 0.0006(17) -0.0047(17) P2 0.0135(8) 0.0143(8) 0.0182(8) -0.0041(6) 0.0003(6) -0.0044(6) O5 0.032(3) 0.018(2) 0.019(2) -0.0045(18) 0.0085(19) -0.0117(19) O7 0.015(2) 0.018(2) 0.024(2) -0.0046(18) 0.0016(18) -0.0062(17) C2 0.022(3) 0.025(3) 0.015(3) -0.003(3) 0.005(3) -0.009(3) O11 0.043(3) 0.056(4) 0.024(3) -0.004(3) -0.005(2) -0.033(3) O12 0.033(3) 0.037(3) 0.035(3) 0.010(2) -0.013(2) -0.015(2) C1 0.021(3) 0.026(3) 0.017(3) -0.005(3) 0.003(3) -0.009(3) O6 0.015(2) 0.018(2) 0.031(3) -0.0060(19) -0.0019(19) -0.0041(18) O13 0.023(2) 0.033(3) 0.026(3) 0.000(2) -0.003(2) -0.011(2) O21 0.031(3) 0.025(3) 0.028(3) -0.002(2) 0.005(2) -0.004(2) O23 0.026(3) 0.062(4) 0.039(3) -0.028(3) 0.004(2) -0.005(3) O22 0.069(4) 0.052(4) 0.020(3) -0.009(3) -0.007(3) 0.002(3) C3 0.024(3) 0.017(3) 0.023(3) -0.005(3) -0.002(3) -0.006(3) C4 0.032(4) 0.032(4) 0.032(4) -0.013(3) -0.005(3) -0.003(3) O1W 0.059(4) 0.047(4) 0.042(4) -0.013(3) 0.016(3) -0.011(3) Ca1 0.0132(6) 0.0161(6) 0.0176(6) -0.0030(5) 0.0008(5) -0.0038(5) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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' Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O3 P1 O2 115.0(2) . . ? O3 P1 O1 112.7(3) . . ? O2 P1 O1 106.8(2) . . ? O3 P1 C1 107.2(3) . . ? O2 P1 C1 105.3(3) . . ? O1 P1 C1 109.5(3) . . ? O3 P1 Ca1 135.42(18) . . ? O2 P1 Ca1 50.41(17) . . ? O1 P1 Ca1 56.49(17) . . ? C1 P1 Ca1 117.2(2) . . ? O3 P1 Ca2 75.64(17) . . ? O2 P1 Ca2 105.38(18) . . ? O1 P1 Ca2 43.00(17) . . ? C1 P1 Ca2 144.2(2) . . ? Ca1 P1 Ca2 71.04(4) . . ? O3 P1 Ca1 35.75(16) . 2_665 ? O2 P1 Ca1 81.33(18) . 2_665 ? O1 P1 Ca1 114.86(18) . 2_665 ? C1 P1 Ca1 130.9(2) . 2_665 ? Ca1 P1 Ca1 104.45(5) . 2_665 ? Ca2 P1 Ca1 72.12(4) . 2_665 ? P1 O1 Ca2 111.4(2) . . ? P1 O1 Ca1 94.1(2) . . ? Ca2 O1 Ca1 95.91(15) . . ? O6 Ca2 O2 113.62(16) . 2_665 ? O6 Ca2 O23 101.50(19) . . ? O2 Ca2 O23 84.71(19) 2_665 . ? O6 Ca2 O6 74.91(17) . 2_675 ? O2 Ca2 O6 169.25(16) 2_665 2_675 ? O23 Ca2 O6 100.3(2) . 2_675 ? O6 Ca2 O7 163.21(17) . . ? O2 Ca2 O7 82.27(15) 2_665 . ? O23 Ca2 O7 84.78(18) . . ? O6 Ca2 O7 88.70(15) 2_675 . ? O6 Ca2 O1 96.58(16) . . ? O2 Ca2 O1 88.13(15) 2_665 . ? O23 Ca2 O1 161.91(18) . . ? O6 Ca2 O1 84.25(16) 2_675 . ? O7 Ca2 O1 77.80(15) . . ? O6 Ca2 P2 24.96(11) . 1_655 ? O2 Ca2 P2 89.30(11) 2_665 1_655 ? O23 Ca2 P2 94.40(14) . 1_655 ? O6 Ca2 P2 99.70(11) 2_675 1_655 ? O7 Ca2 P2 171.56(12) . 1_655 ? O1 Ca2 P2 102.12(11) . 1_655 ? O6 Ca2 P1 89.15(12) . . ? O2 Ca2 P1 68.76(12) 2_665 . ? O23 Ca2 P1 153.46(17) . . ? O6 Ca2 P1 105.93(12) 2_675 . ? O7 Ca2 P1 91.91(12) . . ? O1 Ca2 P1 25.59(10) . . ? P2 Ca2 P1 85.07(5) 1_655 . ? O6 Ca2 P2 156.85(12) . . ? O2 Ca2 P2 85.05(11) 2_665 . ? O23 Ca2 P2 65.23(14) . . ? O6 Ca2 P2 88.45(11) 2_675 . ? O7 Ca2 P2 19.98(11) . . ? O1 Ca2 P2 97.65(11) . . ? P2 Ca2 P2 159.24(7) 1_655 . ? P1 Ca2 P2 111.18(5) . . ? O6 Ca2 Ca2 37.76(11) . 2_675 ? O2 Ca2 Ca2 150.89(12) 2_665 2_675 ? O23 Ca2 Ca2 103.79(16) . 2_675 ? O6 Ca2 Ca2 37.15(11) 2_675 2_675 ? O7 Ca2 Ca2 125.76(12) . 2_675 ? O1 Ca2 Ca2 90.47(11) . 2_675 ? P2 Ca2 Ca2 62.60(4) 1_655 2_675 ? P1 Ca2 Ca2 99.49(6) . 2_675 ? P2 Ca2 Ca2 123.91(6) . 2_675 ? O6 Ca2 Ca1 139.70(13) . . ? O2 Ca2 Ca1 66.49(11) 2_665 . ? O23 Ca2 Ca1 118.19(15) . . ? O6 Ca2 Ca1 102.81(12) 2_675 . ? O7 Ca2 Ca1 40.08(11) . . ? O1 Ca2 Ca1 43.91(10) . . ? P2 Ca2 Ca1 135.55(5) 1_655 . ? P1 Ca2 Ca1 52.08(4) . . ? P2 Ca2 Ca1 59.10(4) . . ? Ca2 Ca2 Ca1 128.14(6) 2_675 . ? O6 Ca2 Ca1 80.59(11) . 2_665 ? O2 Ca2 Ca1 34.87(11) 2_665 2_665 ? O23 Ca2 Ca1 102.22(15) . 2_665 ? O6 Ca2 Ca1 149.46(12) 2_675 2_665 ? O7 Ca2 Ca1 113.58(11) . 2_665 ? O1 Ca2 Ca1 80.69(11) . 2_665 ? P2 Ca2 Ca1 58.35(4) 1_655 2_665 ? P1 Ca2 Ca1 55.22(4) . 2_665 ? P2 Ca2 Ca1 119.72(4) . 2_665 ? Ca2 Ca2 Ca1 116.36(5) 2_675 2_665 ? Ca1 Ca2 Ca1 84.31(4) . 2_665 ? P1 O2 Ca2 142.9(3) . 2_665 ? P1 O2 Ca1 100.9(2) . . ? Ca2 O2 Ca1 112.19(17) 2_665 . ? P1 O3 Ca1 122.1(2) . 2_665 ? P1 O3 Ca1 132.1(2) . 1_655 ? Ca1 O3 Ca1 97.78(16) 2_665 1_655 ? O7 P2 O5 113.2(3) . . ? O7 P2 O6 111.8(3) . 1_455 ? O5 P2 O6 111.7(3) . 1_455 ? O7 P2 C3 109.2(3) . . ? O5 P2 C3 107.8(3) . . ? O6 P2 C3 102.4(3) 1_455 . ? O7 P2 Ca2 128.62(18) . 1_455 ? O5 P2 Ca2 72.08(19) . 1_455 ? O6 P2 Ca2 39.71(17) 1_455 1_455 ? C3 P2 Ca2 117.5(2) . 1_455 ? O7 P2 Ca2 31.82(17) . . ? O5 P2 Ca2 117.77(19) . . ? O6 P2 Ca2 127.64(19) 1_455 . ? C3 P2 Ca2 78.3(2) . . ? Ca2 P2 Ca2 159.24(7) 1_455 . ? O7 P2 Ca1 33.80(16) . . ? O5 P2 Ca1 89.47(18) . . ? O6 P2 Ca1 101.89(19) 1_455 . ? C3 P2 Ca1 142.1(2) . . ? Ca2 P2 Ca1 99.69(5) 1_455 . ? Ca2 P2 Ca1 63.81(4) . . ? O7 P2 Ca1 89.48(17) . 2_565 ? O5 P2 Ca1 31.14(17) . 2_565 ? O6 P2 Ca1 105.55(18) 1_455 2_565 ? C3 P2 Ca1 137.4(2) . 2_565 ? Ca2 P2 Ca1 70.57(4) 1_455 2_565 ? Ca2 P2 Ca1 107.78(5) . 2_565 ? Ca1 P2 Ca1 60.10(4) . 2_565 ? P2 O5 Ca1 129.7(3) . 2_565 ? P2 O5 H5 130.2 . . ? Ca1 O5 H5 99.7 2_565 . ? P2 O7 Ca2 128.2(3) . . ? P2 O7 Ca1 126.1(2) . . ? Ca2 O7 Ca1 102.06(16) . . ? O12 C2 O13 124.3(6) 2_675 1_655 ? O12 C2 C1 118.2(6) 2_675 . ? O13 C2 C1 117.5(6) 1_655 . ? C1 O11 Na1 115.2(4) . 1_554 ? C1 O11 H11 127.0 . . ? Na1 O11 H11 106.9 1_554 . ? C2 O12 Na1 110.4(4) 2_675 2_676 ? C2 O12 Na1 132.6(5) 2_675 . ? Na1 O12 Na1 105.31(19) 2_676 . ? O11 C1 C2 109.1(5) . . ? O11 C1 P1 109.5(4) . . ? C2 C1 P1 113.6(4) . . ? O11 C1 H1 108.2 . . ? C2 C1 H1 108.2 . . ? P1 C1 H1 108.2 . . ? P2 O6 Ca2 115.3(2) 1_655 . ? P2 O6 Ca2 139.0(3) 1_655 2_675 ? Ca2 O6 Ca2 105.09(17) . 2_675 ? C2 O13 Ca1 134.2(4) 1_455 . ? C3 O21 Na1 142.1(4) . 1_455 ? C3 O21 H21 98.1 . . ? Na1 O21 H21 112.0 1_455 . ? C4 O23 Ca2 134.2(5) . . ? C4 O23 Na1 97.7(4) . . ? Ca2 O23 Na1 128.2(2) . . ? C4 O22 Na1 82.4(5) . . ? O21 C3 C4 110.6(6) . . ? O21 C3 P2 109.6(4) . . ? C4 C3 P2 116.4(5) . . ? O21 C3 H3 106.6 . . ? C4 C3 H3 106.6 . . ? P2 C3 H3 106.6 . . ? O22 C4 O23 124.5(7) . . ? O22 C4 C3 121.1(7) . . ? O23 C4 C3 114.3(7) . . ? O22 C4 Na1 72.1(5) . . ? O23 C4 Na1 56.3(4) . . ? C3 C4 Na1 153.5(5) . . ? O11 Na1 O23 122.3(2) 1_556 . ? O11 Na1 O1W 80.5(2) 1_556 . ? O23 Na1 O1W 86.4(2) . . ? O11 Na1 O21 141.80(19) 1_556 1_655 ? O23 Na1 O21 93.8(2) . 1_655 ? O1W Na1 O21 90.9(2) . 1_655 ? O11 Na1 O12 65.29(18) 1_556 2_676 ? O23 Na1 O12 163.4(2) . 2_676 ? O1W Na1 O12 110.0(2) . 2_676 ? O21 Na1 O12 83.50(18) 1_655 2_676 ? O11 Na1 O12 99.6(2) 1_556 . ? O23 Na1 O12 89.05(19) . . ? O1W Na1 O12 174.6(2) . . ? O21 Na1 O12 92.24(18) 1_655 . ? O12 Na1 O12 74.69(19) 2_676 . ? O11 Na1 O22 76.65(18) 1_556 . ? O23 Na1 O22 50.55(18) . . ? O1W Na1 O22 99.4(2) . . ? O21 Na1 O22 141.53(19) 1_655 . ? O12 Na1 O22 125.86(19) 2_676 . ? O12 Na1 O22 75.47(18) . . ? O11 Na1 C4 101.5(2) 1_556 . ? O23 Na1 C4 26.0(2) . . ? O1W Na1 C4 98.2(2) . . ? O21 Na1 C4 116.6(2) 1_655 . ? O12 Na1 C4 145.3(2) 2_676 . ? O12 Na1 C4 76.5(2) . . ? O22 Na1 C4 25.5(2) . . ? O11 Na1 Na1 81.05(16) 1_556 2_676 ? O23 Na1 Na1 126.05(17) . 2_676 ? O1W Na1 Na1 147.57(19) . 2_676 ? O21 Na1 Na1 87.36(14) 1_655 2_676 ? O12 Na1 Na1 37.61(13) 2_676 2_676 ? O12 Na1 Na1 37.08(12) . 2_676 ? O22 Na1 Na1 101.97(15) . 2_676 ? C4 Na1 Na1 111.51(17) . 2_676 ? O11 Na1 Ca2 139.47(15) 1_556 . ? O23 Na1 Ca2 25.50(13) . . ? O1W Na1 Ca2 75.54(16) . . ? O21 Na1 Ca2 71.24(13) 1_655 . ? O12 Na1 Ca2 154.37(14) 2_676 . ? O12 Na1 Ca2 101.38(14) . . ? O22 Na1 Ca2 75.66(12) . . ? C4 Na1 Ca2 51.54(16) . . ? Na1 Na1 Ca2 133.51(8) 2_676 . ? O3 Ca1 O13 160.14(16) 2_665 . ? O3 Ca1 O3 82.22(16) 2_665 1_455 ? O13 Ca1 O3 79.26(16) . 1_455 ? O3 Ca1 O5 80.27(16) 2_665 2_565 ? O13 Ca1 O5 89.93(17) . 2_565 ? O3 Ca1 O5 81.60(16) 1_455 2_565 ? O3 Ca1 O2 79.55(15) 2_665 . ? O13 Ca1 O2 114.70(16) . . ? O3 Ca1 O2 152.28(15) 1_455 . ? O5 Ca1 O2 74.89(15) 2_565 . ? O3 Ca1 O7 78.61(15) 2_665 . ? O13 Ca1 O7 105.76(17) . . ? O3 Ca1 O7 82.28(14) 1_455 . ? O5 Ca1 O7 154.92(15) 2_565 . ? O2 Ca1 O7 114.02(15) . . ? O3 Ca1 O1 109.20(15) 2_665 . ? O13 Ca1 O1 90.46(15) . . ? O3 Ca1 O1 149.01(15) 1_455 . ? O5 Ca1 O1 127.96(15) 2_565 . ? O2 Ca1 O1 58.07(14) . . ? O7 Ca1 O1 72.44(14) . . ? O3 Ca1 P1 95.59(11) 2_665 . ? O13 Ca1 P1 103.25(12) . . ? O3 Ca1 P1 176.39(12) 1_455 . ? O5 Ca1 P1 100.91(12) 2_565 . ? O2 Ca1 P1 28.68(10) . . ? O7 Ca1 P1 94.49(11) . . ? O1 Ca1 P1 29.43(10) . . ? O3 Ca1 P1 22.12(10) 2_665 2_665 ? O13 Ca1 P1 176.75(13) . 2_665 ? O3 Ca1 P1 101.80(11) 1_455 2_665 ? O5 Ca1 P1 93.26(12) 2_565 2_665 ? O2 Ca1 P1 65.68(11) . 2_665 ? O7 Ca1 P1 71.46(11) . 2_665 ? O1 Ca1 P1 87.09(10) . 2_665 ? P1 Ca1 P1 75.55(5) . 2_665 ? O3 Ca1 P2 72.92(11) 2_665 . ? O13 Ca1 P2 104.37(13) . . ? O3 Ca1 P2 62.68(11) 1_455 . ? O5 Ca1 P2 137.37(12) 2_565 . ? O2 Ca1 P2 129.57(11) . . ? O7 Ca1 P2 20.10(10) . . ? O1 Ca1 P2 92.45(10) . . ? P1 Ca1 P2 113.96(5) . . ? P1 Ca1 P2 73.62(4) 2_665 . ? O3 Ca1 P2 62.83(11) 2_665 2_565 ? O13 Ca1 P2 104.34(13) . 2_565 ? O3 Ca1 P2 72.55(11) 1_455 2_565 ? O5 Ca1 P2 19.16(11) 2_565 2_565 ? O2 Ca1 P2 80.57(11) . 2_565 ? O7 Ca1 P2 135.92(11) . 2_565 ? O1 Ca1 P2 138.42(10) . 2_565 ? P1 Ca1 P2 109.05(5) . 2_565 ? P1 Ca1 P2 78.91(4) 2_665 2_565 ? P2 Ca1 P2 119.90(4) . 2_565 ? O3 Ca1 Ca1 41.47(10) 2_665 2_565 ? O13 Ca1 Ca1 119.68(13) . 2_565 ? O3 Ca1 Ca1 40.75(10) 1_455 2_565 ? O5 Ca1 Ca1 77.94(11) 2_565 2_565 ? O2 Ca1 Ca1 118.17(12) . 2_565 ? O7 Ca1 Ca1 77.30(11) . 2_565 ? O1 Ca1 Ca1 142.16(12) . 2_565 ? P1 Ca1 Ca1 136.99(6) . 2_565 ? P1 Ca1 Ca1 61.73(4) 2_665 2_565 ? P2 Ca1 Ca1 59.98(4) . 2_565 ? P2 Ca1 Ca1 59.92(4) 2_565 2_565 ? 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 P1 O3 1.517(4) . ? P1 O2 1.521(4) . ? P1 O1 1.532(4) . ? P1 C1 1.830(6) . ? P1 Ca1 3.1108(19) . ? P1 Ca2 3.303(2) . ? P1 Ca1 3.4122(19) 2_665 ? O1 Ca2 2.419(5) . ? O1 Ca1 2.600(4) . ? Ca2 O6 2.306(4) . ? Ca2 O2 2.321(4) 2_665 ? Ca2 O23 2.333(6) . ? Ca2 O6 2.338(5) 2_675 ? Ca2 O7 2.341(4) . ? Ca2 P2 3.261(2) 1_655 ? Ca2 P2 3.489(2) . ? Ca2 Ca2 3.686(2) 2_675 ? Ca2 Ca1 3.7296(18) . ? Ca2 Ca1 3.9535(18) 2_665 ? O2 Ca2 2.321(4) 2_665 ? O2 Ca1 2.441(4) . ? O3 Ca1 2.354(4) 2_665 ? O3 Ca1 2.388(4) 1_655 ? P2 O7 1.517(4) . ? P2 O5 1.523(5) . ? P2 O6 1.523(5) 1_455 ? P2 C3 1.851(6) . ? P2 Ca2 3.261(2) 1_455 ? P2 Ca1 3.566(2) . ? P2 Ca1 3.569(2) 2_565 ? O5 Ca1 2.398(4) 2_565 ? O5 H5 0.8500 . ? O7 Ca1 2.455(4) . ? C2 O12 1.252(8) 2_675 ? C2 O13 1.255(8) 1_655 ? C2 C1 1.524(9) . ? O11 C1 1.426(8) . ? O11 Na1 2.351(5) 1_554 ? O11 H11 0.8500 . ? O12 C2 1.251(8) 2_675 ? O12 Na1 2.469(6) 2_676 ? O12 Na1 2.499(6) . ? C1 H1 0.9800 . ? O6 P2 1.523(5) 1_655 ? O6 Ca2 2.338(5) 2_675 ? O13 C2 1.255(8) 1_455 ? O13 Ca1 2.357(5) . ? O21 C3 1.473(8) . ? O21 Na1 2.430(5) 1_455 ? O21 H21 0.8501 . ? O23 C4 1.268(9) . ? O23 Na1 2.403(6) . ? O22 C4 1.242(10) . ? O22 Na1 2.748(7) . ? C3 C4 1.510(10) . ? C3 H3 0.9800 . ? C4 Na1 2.863(8) . ? Na1 O11 2.351(5) 1_556 ? Na1 O1W 2.418(7) . ? Na1 O21 2.430(5) 1_655 ? Na1 O12 2.469(6) 2_676 ? Na1 Na1 3.949(4) 2_676 ? Ca1 O3 2.354(4) 2_665 ? Ca1 O3 2.388(4) 1_455 ? Ca1 O5 2.398(4) 2_565 ? Ca1 P1 3.4121(19) 2_665 ? Ca1 P2 3.569(2) 2_565 ? Ca1 Ca1 3.573(2) 2_565 ? O2W O2W 0.619(10) 2_576 ?