#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2211651.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2211651 loop_ _publ_author_name 'Sandstr\"om, Malin Hannah' 'Bostr\"om, Dan' _publ_section_title ; Ca~10~K(PO~4~)~7~ from single-crystal data ; _journal_coeditor_code WM2060 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i253 _journal_page_last i255 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac 'Ca10 K (P O4)7' _chemical_formula_moiety '7(O4 P) , 10(Ca) , K' _chemical_formula_structural 'Ca10 K (P O4)7' _chemical_formula_sum 'Ca10 K O28 P7' _chemical_formula_weight 1104.692 _chemical_name_common ; decacalcium potassium heptakis(orthophosphate) ; _chemical_name_systematic ; decacalcium potassium heptakis(orthophosphate) ; _space_group_IT_number 161 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 6 _cell_length_a 10.4630(4) _cell_length_b 10.4630(4) _cell_length_c 37.2410(10) _cell_measurement_reflns_used 1961 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 30.01 _cell_measurement_theta_min 3.14 _cell_volume 3530.7(2) _computing_cell_refinement 'SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_data_reduction 'SCALEPACK and DENZO (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'ATOMS (Dowty, 2000)' _computing_publication_material 'SHELXL97 and local procedures' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Nonius KappaCCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0723 _diffrn_reflns_av_sigmaI/netI 0.0320 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 52 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_number 30685 _diffrn_reflns_theta_full 30.01 _diffrn_reflns_theta_max 30.01 _diffrn_reflns_theta_min 3.14 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.013 _exptl_absorpt_correction_T_max 0.814 _exptl_absorpt_correction_T_min 0.681 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SORTAV; Blessing, 1995)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.117 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Fragment _exptl_crystal_F_000 3288 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.699 _refine_diff_density_min -0.719 _refine_ls_abs_structure_details 'Flack (1983), with 1145 Friedel Pairs' _refine_ls_abs_structure_Flack 0.41(4) _refine_ls_extinction_coef 0.00067(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_matrix_type full _refine_ls_number_parameters 141 _refine_ls_number_reflns 2300 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all 0.0270 _refine_ls_R_factor_gt 0.0262 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0247P)^2^+16.2214P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0636 _refine_ls_wR_factor_ref 0.0642 _reflns_number_gt 2257 _reflns_number_total 2300 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file wm2060.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'R 3 c' _[local]_cod_chemical_formula_sum_orig 'Ca10 K O28 P7 ' _cod_database_code 2211651 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x+y, y, z+1/2' 'x, x-y, z+1/2' '-y, -x, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' '-y+2/3, -x+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' '-y+1/3, -x+2/3, z+7/6' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy Ca Ca1 0.40150(9) 0.18804(8) 0.02636(2) 0.01208(17) Uani d . 1 Ca Ca2 0.39240(8) 0.19151(8) 0.13207(2) 0.00867(16) Uani d . 1 Ca Ca3 0.17676(9) 0.38629(8) 0.10021(2) 0.00896(16) Uani d . 1 Ca Ca5 0.3333 0.6667 0.03389(4) 0.0121(2) Uani d S 1 K K1 0.0000 0.0000 0.04930(6) 0.0258(4) Uani d S 1 P P1 0.0000 0.0000 0.13478(5) 0.0071(3) Uani d S 1 P P2 0.13778(12) 0.31542(11) 0.00163(3) 0.00827(19) Uani d . 1 P P3 0.48417(11) 0.47201(11) 0.06596(3) 0.00761(18) Uani d . 1 O O11 0.0000 0.0000 0.17570(14) 0.0117(9) Uani d S 1 O O12 0.0076(4) 0.1433(3) 0.12131(9) 0.0148(5) Uani d . 1 O O21 0.0936(4) 0.2842(4) 0.04129(9) 0.0173(6) Uani d . 1 O O22 0.2174(4) 0.2337(4) -0.01054(9) 0.0178(6) Uani d . 1 O O23 -0.0055(3) 0.2739(3) -0.01925(8) 0.0119(5) Uani d . 1 O O24 0.2394(3) 0.4817(3) -0.00595(10) 0.0155(6) Uani d . 1 O O31 0.4110(3) 0.5634(3) 0.07578(9) 0.0134(6) Uani d . 1 O O32 0.5071(3) 0.4700(3) 0.02542(8) 0.0117(5) Uani d . 1 O O33 0.6356(3) 0.5445(4) 0.08409(8) 0.0175(6) Uani d . 1 O O34 0.3802(3) 0.3124(3) 0.07805(8) 0.0131(5) Uani d . 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca1 0.0152(4) 0.0114(3) 0.0108(3) 0.0074(3) -0.0011(3) -0.0027(3) Ca2 0.0090(4) 0.0093(3) 0.0077(3) 0.0046(3) 0.0001(3) -0.0009(2) Ca3 0.0087(3) 0.0091(3) 0.0084(3) 0.0039(3) 0.0008(3) 0.0019(3) Ca5 0.0141(3) 0.0141(3) 0.0082(5) 0.00705(17) 0.000 0.000 K1 0.0234(6) 0.0234(6) 0.0305(9) 0.0117(3) 0.000 0.000 P1 0.0055(4) 0.0055(4) 0.0104(7) 0.0028(2) 0.000 0.000 P2 0.0091(4) 0.0080(4) 0.0083(4) 0.0047(3) 0.0010(3) 0.0007(3) P3 0.0079(4) 0.0080(4) 0.0073(4) 0.0043(3) -0.0003(3) -0.0008(3) O11 0.0113(14) 0.0113(14) 0.012(2) 0.0057(7) 0.000 0.000 O12 0.0150(12) 0.0109(12) 0.0212(14) 0.0085(11) 0.0061(11) 0.0057(11) O21 0.0202(15) 0.0222(15) 0.0113(13) 0.0121(14) 0.0012(11) 0.0001(11) O22 0.0244(16) 0.0271(16) 0.0128(13) 0.0210(14) -0.0019(11) -0.0046(11) O23 0.0110(13) 0.0125(12) 0.0119(12) 0.0056(10) -0.0017(10) -0.0013(10) O24 0.0077(12) 0.0123(14) 0.0243(15) 0.0034(11) 0.0010(11) 0.0040(11) O31 0.0105(13) 0.0098(13) 0.0204(15) 0.0056(11) 0.0039(10) -0.0020(10) O32 0.0160(13) 0.0119(13) 0.0082(12) 0.0077(11) -0.0006(10) -0.0020(9) O33 0.0120(14) 0.0246(15) 0.0132(13) 0.0070(12) -0.0033(10) -0.0003(11) O34 0.0177(13) 0.0082(12) 0.0112(12) 0.0049(10) 0.0019(10) 0.0004(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O23 Ca1 O34 3 . 147.83(11) O23 Ca1 O11 3 10_554 106.89(13) O34 Ca1 O11 . 10_554 104.73(12) O23 Ca1 O32 3 2_655 74.37(10) O34 Ca1 O32 . 2_655 124.88(11) O11 Ca1 O32 10_554 2_655 66.49(7) O23 Ca1 O33 3 2_655 114.57(10) O34 Ca1 O33 . 2_655 68.83(11) O11 Ca1 O33 10_554 2_655 93.46(13) O32 Ca1 O33 2_655 2_655 58.23(9) O23 Ca1 O32 3 . 130.93(11) O34 Ca1 O32 . . 59.54(9) O11 Ca1 O32 10_554 . 65.78(7) O32 Ca1 O32 2_655 . 130.90(12) O33 Ca1 O32 2_655 . 114.29(11) O23 Ca1 O22 3 . 67.81(10) O34 Ca1 O22 . . 92.66(10) O11 Ca1 O22 10_554 . 116.91(12) O32 Ca1 O22 2_655 . 141.29(11) O33 Ca1 O22 2_655 . 148.07(13) O32 Ca1 O22 . . 73.46(10) O23 Ca1 O21 3 3 57.22(9) O34 Ca1 O21 . 3 100.33(10) O11 Ca1 O21 10_554 3 140.24(7) O32 Ca1 O21 2_655 3 73.90(9) O33 Ca1 O21 2_655 3 67.55(10) O32 Ca1 O21 . 3 153.48(11) O22 Ca1 O21 . 3 91.89(11) O23 Ca1 O12 3 12_554 71.37(10) O34 Ca1 O12 . 12_554 125.96(9) O11 Ca1 O12 10_554 12_554 53.14(12) O32 Ca1 O12 2_655 12_554 93.25(9) O33 Ca1 O12 2_655 12_554 144.46(9) O32 Ca1 O12 . 12_554 66.60(9) O22 Ca1 O12 . 12_554 67.46(10) O21 Ca1 O12 3 12_554 128.59(10) O23 Ca1 P3 3 . 154.82(8) O11 Ca1 P3 10_554 . 80.96(7) O32 Ca1 P3 2_655 . 129.60(8) O33 Ca1 P3 2_655 . 88.18(8) O22 Ca1 P3 . . 87.22(7) O21 Ca1 P3 3 . 130.07(8) O12 Ca1 P3 12_554 . 96.78(7) O23 Ca1 P3 3 2_655 94.55(7) O34 Ca1 P3 . 2_655 97.03(9) O11 Ca1 P3 10_554 2_655 79.11(7) O32 Ca1 P3 . 2_655 127.93(8) O22 Ca1 P3 . 2_655 158.46(8) O21 Ca1 P3 3 2_655 67.50(7) O12 Ca1 P3 12_554 2_655 120.01(6) P3 Ca1 P3 . 2_655 110.53(5) O34 Ca1 P2 . 3 126.91(8) O11 Ca1 P2 10_554 3 125.58(8) O32 Ca1 P2 2_655 3 70.20(7) O33 Ca1 P2 2_655 3 90.50(8) O32 Ca1 P2 . 3 153.15(8) O22 Ca1 P2 . 3 80.00(8) O12 Ca1 P2 12_554 3 99.59(7) P3 Ca1 P2 . 3 153.45(4) P3 Ca1 P2 2_655 3 78.79(3) O33 Ca2 O32 2_655 16_544 141.82(11) O33 Ca2 O34 2_655 . 72.43(11) O32 Ca2 O34 16_544 . 140.90(10) O33 Ca2 O24 2_655 16_544 79.91(11) O32 Ca2 O24 16_544 16_544 79.72(12) O34 Ca2 O24 . 16_544 135.89(11) O33 Ca2 O24 2_655 17_554 122.01(12) O32 Ca2 O24 16_544 17_554 81.65(11) O34 Ca2 O24 . 17_554 93.32(11) O24 Ca2 O24 16_544 17_554 72.98(16) O33 Ca2 O12 2_655 3 85.93(11) O32 Ca2 O12 16_544 3 78.51(11) O34 Ca2 O12 . 3 89.24(11) O24 Ca2 O12 16_544 3 122.73(11) O24 Ca2 O12 17_554 3 151.35(11) O33 Ca2 O23 2_655 17_554 142.32(13) O32 Ca2 O23 16_544 17_554 74.50(10) O34 Ca2 O23 . 17_554 69.97(10) O24 Ca2 O23 16_544 17_554 127.52(12) O24 Ca2 O23 17_554 17_554 58.73(10) O12 Ca2 O23 3 17_554 95.85(9) O33 Ca2 O22 2_655 16_544 72.65(10) O32 Ca2 O22 16_544 16_544 69.24(10) O34 Ca2 O22 . 16_544 139.85(11) O24 Ca2 O22 16_544 16_544 53.66(9) O24 Ca2 O22 17_554 16_544 122.03(11) O12 Ca2 O22 3 16_544 69.12(9) O23 Ca2 O22 17_554 16_544 142.75(11) O33 Ca2 P2 2_655 17_554 142.49(9) O32 Ca2 P2 16_544 17_554 72.79(7) O34 Ca2 P2 . 17_554 83.90(7) O24 Ca2 P2 16_544 17_554 99.07(9) O24 Ca2 P2 17_554 17_554 29.45(7) O12 Ca2 P2 3 17_554 123.18(8) O23 Ca2 P2 17_554 17_554 29.68(7) O22 Ca2 P2 16_544 17_554 136.24(8) O33 Ca2 P2 2_655 16_544 74.25(8) O32 Ca2 P2 16_544 16_544 73.27(8) O34 Ca2 P2 . 16_544 145.60(8) O24 Ca2 P2 17_554 16_544 97.11(9) O12 Ca2 P2 3 16_544 96.74(8) O23 Ca2 P2 17_554 16_544 142.11(9) P2 Ca2 P2 17_554 16_544 119.30(5) O33 Ca2 Ca3 2_655 3 51.18(9) O32 Ca2 Ca3 16_544 3 96.78(7) O34 Ca2 Ca3 . 3 98.60(7) O24 Ca2 Ca3 16_544 3 89.54(8) O24 Ca2 Ca3 17_554 3 162.47(8) O23 Ca2 Ca3 17_554 3 137.82(7) P2 Ca2 Ca3 17_554 3 164.86(3) P2 Ca2 Ca3 16_544 3 65.94(3) O33 Ca2 P1 2_655 . 105.98(9) O32 Ca2 P1 16_544 . 67.13(8) O34 Ca2 P1 . . 88.30(8) O24 Ca2 P1 16_544 . 132.82(8) O24 Ca2 P1 17_554 . 130.09(8) O23 Ca2 P1 17_554 . 75.45(7) O22 Ca2 P1 16_544 . 82.81(6) P2 Ca2 P1 17_554 . 101.86(3) P2 Ca2 P1 16_544 . 109.01(3) Ca3 Ca2 P1 3 . 63.46(2) O23 Ca3 O12 17_554 . 84.15(12) O23 Ca3 O31 17_554 . 81.69(11) O12 Ca3 O31 . . 151.13(10) O23 Ca3 O21 17_554 . 140.71(11) O12 Ca3 O21 . . 85.21(12) O31 Ca3 O21 . . 90.00(12) O23 Ca3 O31 17_554 3_565 129.47(11) O12 Ca3 O31 . 3_565 134.81(10) O31 Ca3 O31 . 3_565 72.30(15) O21 Ca3 O31 . 3_565 82.76(11) O23 Ca3 O22 17_554 18_554 71.01(11) O12 Ca3 O22 . 18_554 80.65(11) O31 Ca3 O22 . 18_554 117.67(12) O21 Ca3 O22 . 18_554 143.48(12) O31 Ca3 O22 3_565 18_554 83.74(11) O23 Ca3 O34 17_554 . 67.12(9) O12 Ca3 O34 . . 93.77(9) O31 Ca3 O34 . . 57.51(9) O21 Ca3 O34 . . 76.02(11) O31 Ca3 O34 3_565 . 124.71(11) O22 Ca3 O34 18_554 . 138.10(12) O23 Ca3 O33 17_554 3_565 144.28(11) O12 Ca3 O33 . 3_565 78.58(10) O31 Ca3 O33 . 3_565 125.84(11) O21 Ca3 O33 . 3_565 68.79(10) O31 Ca3 O33 3_565 3_565 56.45(10) O22 Ca3 O33 18_554 3_565 75.46(10) O34 Ca3 O33 . 3_565 144.43(11) O23 Ca3 P3 17_554 . 73.36(7) O12 Ca3 P3 . . 122.99(8) O31 Ca3 P3 . . 28.32(7) O21 Ca3 P3 . . 81.24(9) O31 Ca3 P3 3_565 . 97.90(8) O22 Ca3 P3 18_554 . 134.29(10) O33 Ca3 P3 3_565 . 141.84(8) O23 Ca3 P3 17_554 3_565 148.98(8) O12 Ca3 P3 . 3_565 107.37(8) O31 Ca3 P3 . 3_565 97.58(8) O21 Ca3 P3 . 3_565 70.04(8) O31 Ca3 P3 3_565 3_565 28.15(7) O22 Ca3 P3 18_554 3_565 82.34(8) O34 Ca3 P3 . 3_565 137.77(8) O33 Ca3 P3 3_565 3_565 28.85(7) P3 Ca3 P3 . 3_565 118.84(5) O23 Ca3 Ca2 17_554 2 107.20(8) O31 Ca3 Ca2 . 2 164.58(8) O21 Ca3 Ca2 . 2 90.55(8) O31 Ca3 Ca2 3_565 2 92.48(8) O22 Ca3 Ca2 18_554 2 56.34(9) O34 Ca3 Ca2 . 2 137.29(6) P3 Ca3 Ca2 . 2 165.81(4) P3 Ca3 Ca2 3_565 2 68.21(3) O23 Ca3 Ca5 17_554 . 118.91(8) O12 Ca3 Ca5 . . 153.98(9) O21 Ca3 Ca5 . . 69.33(8) O22 Ca3 Ca5 18_554 . 116.70(8) O34 Ca3 Ca5 . . 85.45(6) O33 Ca3 Ca5 3_565 . 86.97(7) P3 Ca3 Ca5 . . 59.89(2) P3 Ca3 Ca5 3_565 . 59.68(3) Ca2 Ca3 Ca5 2 . 127.75(3) O24 Ca5 O24 3_565 . 80.86(14) O24 Ca5 O24 3_565 2_665 80.86(14) O24 Ca5 O24 . 2_665 80.86(14) O24 Ca5 O31 3_565 . 176.36(13) O24 Ca5 O31 . . 98.69(10) O24 Ca5 O31 2_665 . 102.65(10) O24 Ca5 O31 3_565 3_565 98.69(10) O24 Ca5 O31 . 3_565 102.66(10) O24 Ca5 O31 2_665 3_565 176.36(13) O31 Ca5 O31 . 3_565 77.86(13) O24 Ca5 O31 3_565 2_665 102.66(10) O24 Ca5 O31 . 2_665 176.36(13) O24 Ca5 O31 2_665 2_665 98.69(10) O31 Ca5 O31 . 2_665 77.86(13) O31 Ca5 O31 3_565 2_665 77.85(13) O24 Ca5 P3 3_565 2_665 85.72(8) O24 Ca5 P3 . 2_665 159.09(11) O24 Ca5 P3 2_665 2_665 81.24(8) O31 Ca5 P3 . 2_665 95.69(9) O31 Ca5 P3 3_565 2_665 95.13(9) O24 Ca5 P3 3_565 3_565 81.24(8) O24 Ca5 P3 . 3_565 85.72(8) O24 Ca5 P3 2_665 3_565 159.09(11) O31 Ca5 P3 . 3_565 95.13(9) O31 Ca5 P3 2_665 3_565 95.69(9) P3 Ca5 P3 2_665 3_565 108.08(3) O24 Ca5 P3 3_565 . 159.09(11) O24 Ca5 P3 . . 81.23(8) O24 Ca5 P3 2_665 . 85.71(8) O31 Ca5 P3 3_565 . 95.69(9) O31 Ca5 P3 2_665 . 95.13(9) P3 Ca5 P3 2_665 . 108.07(3) P3 Ca5 P3 3_565 . 108.07(3) O24 Ca5 P2 . 3_565 98.65(9) O24 Ca5 P2 2_665 3_565 94.70(9) O31 Ca5 P2 . 3_565 157.15(10) O31 Ca5 P2 3_565 3_565 83.91(7) O31 Ca5 P2 2_665 3_565 84.98(7) P3 Ca5 P2 2_665 3_565 72.18(3) P3 Ca5 P2 3_565 3_565 71.48(3) P3 Ca5 P2 . 3_565 179.55(5) O24 Ca5 P2 3_565 . 94.70(9) O24 Ca5 P2 2_665 . 98.65(9) O31 Ca5 P2 . . 83.90(7) O31 Ca5 P2 3_565 . 84.98(7) O31 Ca5 P2 2_665 . 157.14(10) P3 Ca5 P2 2_665 . 179.54(5) P3 Ca5 P2 3_565 . 72.17(3) P3 Ca5 P2 . . 71.47(3) P2 Ca5 P2 3_565 . 108.28(3) O24 Ca5 P2 3_565 2_665 98.65(9) O24 Ca5 P2 . 2_665 94.70(9) O31 Ca5 P2 . 2_665 84.98(7) O31 Ca5 P2 3_565 2_665 157.14(10) O31 Ca5 P2 2_665 2_665 83.90(7) P3 Ca5 P2 2_665 2_665 71.47(3) P3 Ca5 P2 3_565 2_665 179.55(5) P3 Ca5 P2 . 2_665 72.17(3) P2 Ca5 P2 3_565 2_665 108.27(3) P2 Ca5 P2 . 2_665 108.28(3) O21 K1 O21 . 2 118.74(3) O21 K1 O21 . 3 118.74(3) O21 K1 O21 2 3 118.74(3) O21 K1 O12 . . 69.05(9) O21 K1 O12 2 . 102.30(10) O21 K1 O12 3 . 116.25(11) O21 K1 O12 . 2 116.24(11) O21 K1 O12 2 2 69.06(9) O21 K1 O12 3 2 102.30(10) O12 K1 O12 . 2 48.97(9) O21 K1 O12 . 3 102.29(10) O21 K1 O12 2 3 116.25(11) O21 K1 O12 3 3 69.06(9) O12 K1 O12 . 3 48.97(9) O12 K1 O12 2 3 48.97(9) O21 K1 P1 . . 96.49(9) O21 K1 P1 2 . 96.49(9) O21 K1 P1 3 . 96.49(9) O21 K1 O22 . 3 126.22(12) O21 K1 O22 2 3 80.06(10) O21 K1 O22 3 3 49.40(9) O12 K1 O22 . 3 161.51(9) O12 K1 O22 2 3 117.52(8) O12 K1 O22 3 3 113.33(8) P1 K1 O22 . 3 133.30(6) O21 K1 O22 . 2 80.06(10) O21 K1 O22 2 2 49.40(9) O21 K1 O22 3 2 126.21(12) O12 K1 O22 . 2 117.52(8) O12 K1 O22 2 2 113.34(8) O12 K1 O22 3 2 161.51(9) P1 K1 O22 . 2 133.30(6) O22 K1 O22 3 2 78.14(9) O21 K1 O22 . . 49.40(9) O21 K1 O22 2 . 126.21(12) O21 K1 O22 3 . 80.06(10) O12 K1 O22 . . 113.34(8) O12 K1 O22 2 . 161.51(9) O12 K1 O22 3 . 117.52(8) P1 K1 O22 . . 133.30(6) O22 K1 O22 3 . 78.14(10) O22 K1 O22 2 . 78.14(10) O21 K1 P2 . . 26.11(7) O21 K1 P2 2 . 116.64(9) O21 K1 P2 3 . 105.72(8) O12 K1 P2 . . 95.07(6) O12 K1 P2 2 . 141.99(7) O12 K1 P2 3 . 120.74(7) P1 K1 P2 . . 121.78(4) O22 K1 P2 3 . 100.24(8) O22 K1 P2 2 . 68.43(7) O22 K1 P2 . . 26.65(6) O21 K1 P2 . 2 105.72(8) O21 K1 P2 2 2 26.11(7) O21 K1 P2 3 2 116.64(9) O12 K1 P2 . 2 120.74(7) O12 K1 P2 2 2 95.07(6) O12 K1 P2 3 2 141.99(7) P1 K1 P2 . 2 121.78(4) O22 K1 P2 3 2 68.43(7) O22 K1 P2 2 2 26.65(6) O22 K1 P2 . 2 100.24(8) P2 K1 P2 . 2 94.82(5) O11 P1 O12 . 2 108.94(13) O11 P1 O12 . . 108.95(13) O12 P1 O12 2 . 109.99(13) O11 P1 O12 . 3 108.94(13) O12 P1 O12 2 3 109.99(13) O12 P1 O12 . 3 109.99(13) O11 P1 K1 . . 180.0 O12 P1 K1 2 . 71.06(13) O12 P1 K1 . . 71.05(13) O12 P1 K1 3 . 71.06(13) O11 P1 Ca1 . 17_444 47.97(3) O12 P1 Ca1 2 17_444 67.16(13) O12 P1 Ca1 . 17_444 102.22(12) O12 P1 Ca1 3 17_444 145.96(13) K1 P1 Ca1 . 17_444 132.03(3) O11 P1 Ca1 . 18_554 47.97(3) O12 P1 Ca1 2 18_554 145.96(13) O12 P1 Ca1 . 18_554 67.16(13) O12 P1 Ca1 3 18_554 102.22(12) Ca1 P1 Ca1 17_444 18_554 80.08(4) O11 P1 Ca1 . 16_544 47.97(3) O12 P1 Ca1 2 16_544 102.22(12) O12 P1 Ca1 . 16_544 145.96(13) O12 P1 Ca1 3 16_544 67.16(13) K1 P1 Ca1 . 16_544 132.03(3) Ca1 P1 Ca1 17_444 16_544 80.08(4) Ca1 P1 Ca1 18_554 16_544 80.08(4) O11 P1 Ca2 . 3 91.63(3) O12 P1 Ca2 . 3 145.57(13) O12 P1 Ca2 3 3 87.67(12) K1 P1 Ca2 . 3 88.37(3) Ca1 P1 Ca2 17_444 3 71.02(2) Ca1 P1 Ca2 18_554 3 139.54(6) Ca1 P1 Ca2 16_544 3 67.75(2) O11 P1 Ca2 . . 91.63(3) O12 P1 Ca2 2 . 145.57(13) O12 P1 Ca2 . . 87.67(12) K1 P1 Ca2 . . 88.37(3) Ca1 P1 Ca2 17_444 . 139.54(6) Ca1 P1 Ca2 18_554 . 67.75(2) Ca1 P1 Ca2 16_544 . 71.02(2) Ca2 P1 Ca2 3 . 119.920(4) O11 P1 Ca2 . 2 91.63(3) O12 P1 Ca2 2 2 87.67(12) O12 P1 Ca2 3 2 145.58(13) K1 P1 Ca2 . 2 88.37(3) Ca1 P1 Ca2 17_444 2 67.75(2) Ca1 P1 Ca2 18_554 2 71.02(2) Ca1 P1 Ca2 16_544 2 139.54(6) Ca2 P1 Ca2 3 2 119.921(3) Ca2 P1 Ca2 . 2 119.920(3) O22 P2 O21 . . 110.87(18) O22 P2 O24 . . 108.32(19) O21 P2 O24 . . 112.36(19) O22 P2 O23 . . 114.60(17) O21 P2 O23 . . 106.16(17) O24 P2 O23 . . 104.44(17) O22 P2 Ca2 . 11_454 134.66(12) O21 P2 Ca2 . 11_454 114.42(13) O24 P2 Ca2 . 11_454 51.45(12) O23 P2 Ca2 . 11_454 53.89(11) O22 P2 Ca1 . 2 134.03(14) O21 P2 Ca1 . 2 59.19(13) O24 P2 Ca1 . 2 116.91(12) O23 P2 Ca1 . 2 47.18(11) Ca2 P2 Ca1 11_454 2 74.69(3) O22 P2 Ca2 . 10_554 64.77(14) O21 P2 Ca2 . 10_554 129.65(13) O23 P2 Ca2 . 10_554 121.44(11) Ca2 P2 Ca2 11_454 10_554 84.48(4) Ca1 P2 Ca2 2 10_554 158.85(4) O22 P2 K1 . . 72.24(14) O21 P2 K1 . . 49.32(13) O24 P2 K1 . . 156.24(14) O23 P2 K1 . . 96.31(12) Ca2 P2 K1 11_454 . 144.10(4) Ca1 P2 K1 2 . 69.80(3) Ca2 P2 K1 10_554 . 131.25(4) O22 P2 Ca5 . . 120.37(14) O21 P2 Ca5 . . 81.07(13) O23 P2 Ca5 . . 117.09(12) Ca2 P2 Ca5 11_454 . 66.13(3) Ca1 P2 Ca5 2 . 103.07(3) Ca2 P2 Ca5 10_554 . 64.12(3) K1 P2 Ca5 . . 127.03(6) O33 P3 O32 . . 108.17(17) O33 P3 O34 . . 113.87(17) O32 P3 O34 . . 107.76(16) O33 P3 O31 . . 107.52(19) O32 P3 O31 . . 111.88(18) O34 P3 O31 . . 107.73(17) O33 P3 Ca1 . . 114.71(14) O32 P3 Ca1 . . 58.43(11) O34 P3 Ca1 . . 51.44(11) O31 P3 Ca1 . . 137.60(13) O33 P3 Ca1 . 3_665 54.51(12) O32 P3 Ca1 . 3_665 53.67(12) O34 P3 Ca1 . 3_665 128.03(12) O31 P3 Ca1 . 3_665 124.22(12) Ca1 P3 Ca1 . 3_665 85.28(4) O33 P3 Ca3 . . 128.36(12) O32 P3 Ca3 . . 122.74(13) O34 P3 Ca3 . . 60.25(11) O31 P3 Ca3 . . 47.56(11) Ca1 P3 Ca3 . . 99.67(3) Ca1 P3 Ca3 3_665 . 170.91(5) O33 P3 Ca3 . 2_665 60.58(13) O32 P3 Ca3 . 2_665 115.06(11) O34 P3 Ca3 . 2_665 136.32(12) O31 P3 Ca3 . 2_665 48.32(12) Ca1 P3 Ca3 . 2_665 171.44(5) Ca1 P3 Ca3 3_665 2_665 86.24(3) Ca3 P3 Ca3 . 2_665 88.59(4) O33 P3 Ca5 . . 122.73(13) O32 P3 Ca5 . . 77.38(12) O34 P3 Ca5 . . 118.14(12) Ca1 P3 Ca5 . . 115.54(5) Ca1 P3 Ca5 3_665 . 105.00(4) Ca3 P3 Ca5 . . 66.02(3) Ca3 P3 Ca5 2_665 . 65.75(3) P1 O11 Ca1 . 17_444 105.01(12) P1 O11 Ca1 . 18_554 105.01(12) Ca1 O11 Ca1 17_444 18_554 113.54(10) P1 O11 Ca1 . 16_544 105.01(12) Ca1 O11 Ca1 17_444 16_544 113.54(10) Ca1 O11 Ca1 18_554 16_544 113.54(10) P1 O12 Ca3 . . 142.21(18) P1 O12 Ca2 . 2 122.88(17) Ca3 O12 Ca2 . 2 93.46(9) P1 O12 Ca1 . 18_554 84.49(14) Ca3 O12 Ca1 . 18_554 84.13(10) Ca2 O12 Ca1 2 18_554 92.08(10) P1 O12 K1 . . 80.35(13) Ca3 O12 K1 . . 93.28(11) Ca2 O12 K1 2 . 116.33(13) Ca1 O12 K1 18_554 . 151.59(11) P2 O21 Ca3 . . 141.34(19) P2 O21 K1 . . 104.57(17) Ca3 O21 K1 . . 104.19(13) P2 O21 Ca1 . 2 91.78(15) Ca3 O21 Ca1 . 2 114.23(13) K1 O21 Ca1 . 2 88.58(10) P2 O22 Ca3 . 12_554 138.58(18) P2 O22 Ca1 . . 127.37(17) Ca3 O22 Ca1 12_554 . 92.46(10) P2 O22 Ca2 . 10_554 87.61(15) Ca3 O22 Ca2 12_554 10_554 80.82(10) Ca1 O22 Ca2 . 10_554 89.96(10) P2 O22 K1 . . 81.10(13) Ca3 O22 K1 12_554 . 122.65(12) Ca1 O22 K1 . . 78.65(9) Ca2 O22 K1 10_554 . 153.90(12) P2 O23 Ca3 . 11_454 142.60(17) P2 O23 Ca1 . 2 104.54(14) Ca3 O23 Ca1 11_454 2 99.91(11) P2 O23 Ca2 . 11_454 96.44(14) Ca3 O23 Ca2 11_454 11_454 106.16(12) Ca1 O23 Ca2 2 11_454 101.16(11) P2 O24 Ca5 . . 127.6(2) P2 O24 Ca2 . 10_554 110.38(17) Ca5 O24 Ca2 . 10_554 99.48(11) P2 O24 Ca2 . 11_454 99.10(14) Ca5 O24 Ca2 . 11_454 98.54(12) Ca2 O24 Ca2 10_554 11_454 123.71(16) P3 O31 Ca5 . . 122.76(18) P3 O31 Ca3 . . 104.13(14) Ca5 O31 Ca3 . . 99.11(12) P3 O31 Ca3 . 2_665 103.53(15) Ca5 O31 Ca3 . 2_665 97.89(11) Ca3 O31 Ca3 . 2_665 131.95(15) P3 O32 Ca2 . 10_554 150.17(19) P3 O32 Ca1 . 3_665 97.23(14) Ca2 O32 Ca1 10_554 3_665 100.59(11) P3 O32 Ca1 . . 91.24(13) Ca2 O32 Ca1 10_554 . 105.10(11) Ca1 O32 Ca1 3_665 . 109.06(12) P3 O33 Ca2 . 3_665 155.63(19) P3 O33 Ca1 . 3_665 96.36(14) Ca2 O33 Ca1 3_665 3_665 107.30(12) P3 O33 Ca3 . 2_665 90.57(15) Ca2 O33 Ca3 3_665 2_665 87.73(11) Ca1 O33 Ca3 3_665 2_665 107.86(12) P3 O34 Ca1 . . 98.48(14) P3 O34 Ca2 . . 128.31(17) Ca1 O34 Ca2 . . 109.98(11) P3 O34 Ca3 . . 90.53(13) Ca1 O34 Ca3 . . 133.95(13) Ca2 O34 Ca3 . . 98.59(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ca1 O23 3 2.393(3) y Ca1 O34 . 2.396(3) y Ca1 O11 10_554 2.4914(16) y Ca1 O32 2_655 2.535(3) y Ca1 O33 2_655 2.558(3) y Ca1 O32 . 2.582(3) y Ca1 O22 . 2.597(3) y Ca1 O21 3 2.713(3) y Ca1 O12 12_554 2.999(4) y Ca1 P3 . 3.0302(14) ? Ca1 P3 2_655 3.1224(13) ? Ca1 P2 3 3.1577(13) ? Ca2 O33 2_655 2.329(3) y Ca2 O32 16_544 2.399(3) y Ca2 O34 . 2.413(3) y Ca2 O24 16_544 2.425(3) y Ca2 O24 17_554 2.457(3) y Ca2 O12 3 2.473(3) y Ca2 O23 17_554 2.522(3) y Ca2 O22 16_544 2.986(4) y Ca2 P2 17_554 3.1024(12) ? Ca2 P2 16_544 3.2984(13) ? Ca2 Ca3 3 3.5417(10) ? Ca2 P1 . 3.5574(8) ? Ca3 O23 17_554 2.361(3) y Ca3 O12 . 2.390(3) y Ca3 O31 . 2.393(3) y Ca3 O21 . 2.405(3) y Ca3 O31 3_565 2.435(3) y Ca3 O22 18_554 2.440(3) y Ca3 O34 . 2.731(3) y Ca3 O33 3_565 2.762(3) y Ca3 P3 . 3.1451(13) ? Ca3 P3 3_565 3.1701(14) ? Ca3 Ca2 2 3.5417(10) ? Ca3 Ca5 . 3.5474(13) ? Ca5 O24 3_565 2.239(4) ? Ca5 O24 . 2.239(4) y Ca5 O24 2_665 2.239(4) ? Ca5 O31 . 2.267(4) y Ca5 O31 3_565 2.267(4) ? Ca5 O31 2_665 2.267(4) ? Ca5 P3 2_665 3.3585(12) ? Ca5 P3 3_565 3.3585(12) ? Ca5 P3 . 3.3586(12) ? Ca5 P2 3_565 3.4082(12) ? Ca5 P2 . 3.4083(12) ? Ca5 P2 2_665 3.4083(12) ? K1 O21 . 2.641(3) y K1 O21 2 2.641(3) ? K1 O21 3 2.641(3) ? K1 O12 . 3.054(4) y K1 O12 2 3.054(4) ? K1 O12 3 3.054(4) ? K1 P1 . 3.183(3) ? K1 O22 3 3.250(4) ? K1 O22 2 3.250(4) ? K1 O22 . 3.250(4) y K1 P2 . 3.3711(15) ? K1 P2 2 3.3712(15) ? P1 O11 . 1.524(5) y P1 O12 2 1.545(3) ? P1 O12 . 1.545(3) y P1 O12 3 1.545(3) ? P1 Ca1 17_444 3.2396(16) ? P1 Ca1 18_554 3.2396(16) ? P1 Ca1 16_544 3.2397(16) ? P1 Ca2 3 3.5574(8) ? P1 Ca2 2 3.5574(8) ? P2 O21 . 1.533(3) y P2 O22 . 1.531(3) y P2 O23 . 1.546(3) y P2 O24 . 1.545(3) y P2 Ca2 11_454 3.1024(12) ? P2 Ca1 2 3.1577(13) ? P2 Ca2 10_554 3.2983(13) ? P3 O31 . 1.538(3) y P3 O32 . 1.531(3) y P3 O33 . 1.530(3) y P3 O34 . 1.536(3) y P3 Ca1 3_665 3.1224(13) ? P3 Ca3 2_665 3.1703(14) ? O11 Ca1 17_444 2.4914(16) ? O11 Ca1 18_554 2.4914(16) ? O11 Ca1 16_544 2.4915(16) ? O12 Ca2 2 2.473(3) ? O12 Ca1 18_554 2.999(4) ? O21 Ca1 2 2.713(3) ? O22 Ca3 12_554 2.440(3) ? O22 Ca2 10_554 2.986(4) ? O23 Ca3 11_454 2.361(3) ? O23 Ca1 2 2.393(3) ? O23 Ca2 11_454 2.522(3) ? O24 Ca2 10_554 2.425(3) ? O24 Ca2 11_454 2.457(3) ? O31 Ca3 2_665 2.435(3) ? O32 Ca2 10_554 2.399(3) ? O32 Ca1 3_665 2.536(3) ? O33 Ca2 3_665 2.329(3) ? O33 Ca1 3_665 2.558(3) ? O33 Ca3 2_665 2.762(3) ?