#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:41:55 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1315 $ #$URL: svn://localhost/testcod/cif/4/50/00/4500019.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_4500019 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 Ca5 O30 P4' _chemical_formula_weight 900.35 _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'I 1 2/a 1' _audit_creation_date 2010-09-24T17:39 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2010-09-24T17:39 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 93.2400(8) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 29.7116(4) _cell_length_b 8.84842(9) _cell_length_c 11.31039(9) _cell_measurement_temperature 293 _cell_volume 2968.76(6) _computing_structure_refinement GSAS _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.2998 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2010-09-24T17:39|CAHPAA_KOH_ID31|cabeza|ID31 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.003 _pd_meas_2theta_range_max 32.985001 _pd_meas_2theta_range_min 0.003 _pd_phase_name CaHPAA_1-1_4.3_KOH _pd_proc_2theta_range_inc 0.003 _pd_proc_2theta_range_max 32.980782 _pd_proc_2theta_range_min -0.001219 _pd_proc_info_datetime 2010-09-24T17:39:44 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 36 terms. Linear interpolation 1: 548.181 2: 631.064 3: 543.978 4: 521.202 5: 551.516 6: 697.261 7: 628.751 8: 652.140 9: 599.263 10: 630.740 11: 510.838 12: 453.155 13: 474.920 14: 507.173 15: 496.411 16: 401.901 17: 409.098 18: 424.940 19: 423.734 20: 367.294 21: 411.332 22: 403.069 23: 412.906 24: 361.468 25: 418.730 26: 393.527 27: 396.679 28: 363.695 29: 381.139 30: 397.187 31: 353.716 32: 343.349 33: 359.751 34: 386.098 35: 344.437 36: 353.379 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.95187 h= 1.000 k= 0.000 l= 0.000 Prefered orientation correction range: Min= 0.92868, Max= 1.15948 ; _pd_proc_ls_profile_function ; CW Profile function number 4 with 21 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 0.015 #4(GP) = 0.000 #5(LX) = 0.000 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0035 #11(H/L) = 0.0011 #12(eta) = 0.5566 #13(S400 ) = 3.5E-04 #14(S040 ) = 8.8E-03 #15(S004 ) = 2.1E-03 #16(S220 ) = 7.0E-03 #17(S202 ) = 2.1E-04 #18(S022 ) = 9.2E-04 #19(S301 ) = 5.0E-06 #20(S103 ) = -9.7E-05 #21(S121 ) = 3.5E-04 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0838 _pd_proc_ls_prof_wR_expected 0.0306 _pd_proc_ls_prof_wR_factor 0.1147 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 4.02 _refine_ls_matrix_type full _refine_ls_number_parameters 133 _refine_ls_number_restraints 45 _refine_ls_R_Fsqd_factor 0.13181 _refine_ls_shift/su_max 0.08 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 0.864 _reflns_d_resolution_low 8.479 _reflns_limit_h_max 34 _reflns_limit_h_min 0 _reflns_limit_k_max 10 _reflns_limit_k_min 0 _reflns_limit_l_max 13 _reflns_limit_l_min -13 _reflns_number_total 2423 _cod_data_source_file cg101652e_si_002.cif _cod_data_source_block Ca5(H1HPA)2(HPA)2.6H2O _cod_original_cell_volume 2968.75(7) _cod_original_sg_symbol_H-M 'I 2/a' _cod_original_formula_sum 'C8 Ca5 O30.00 P4' _cod_database_code 4500019 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y,-z -1 -x,-y,-z -2 +x+1/2,-y,+z 101 +x+1/2,+y+1/2,+z+1/2 102 -x,+y+1/2,-z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 +x,-y+1/2,+z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ca Ca1 0.06205(16) 0.4016(5) 0.2077(4) 1.0 Uiso 0.0099(8) 8 Ca Ca2 0.47576(15) 0.7987(5) 0.0481(4) 1.0 Uiso 0.0099(8) 8 Ca Ca3 0.25 0.2576(7) 1.0 1.0 Uiso 0.0099(8) 4 P P1 0.21427(20) 0.4557(7) 0.2536(5) 1.0 Uiso 0.0099(8) 8 O O1 0.2508(4) 0.0555(14) 0.1426(8) 1.0 Uiso 0.0235(14) 8 O O2 0.2364(4) 0.4428(14) 0.1325(8) 1.0 Uiso 0.0235(14) 8 O O3 0.1886(4) 0.6065(11) 0.2565(11) 1.0 Uiso 0.0235(14) 8 C C1 0.1702(4) 0.3125(14) 0.2514(10) 1.0 Uiso 0.0235(14) 8 C C2 0.1470(4) 0.2977(23) 0.3676(11) 1.0 Uiso 0.0235(14) 8 O Oc1 0.3294(4) 0.2367(16) 0.0403(10) 1.0 Uiso 0.0235(14) 8 O Oc2 0.10621(35) 0.3232(16) 0.3706(11) 1.0 Uiso 0.0235(14) 8 O OH1 0.1365(4) 0.3352(15) 0.1600(10) 1.0 Uiso 0.0235(14) 8 P P2 0.03153(21) -0.0091(7) 0.2211(5) 1.0 Uiso 0.0099(8) 8 O O4 0.4825(4) 0.5588(14) 0.1556(8) 1.0 Uiso 0.0235(14) 8 O O5 -0.00539(34) 0.9405(15) 0.1300(9) 1.0 Uiso 0.0235(14) 8 O O6 0.0370(4) 0.1622(10) 0.2196(11) 1.0 Uiso 0.0235(14) 8 C C3 0.08172(29) 0.8945(11) 0.1802(11) 1.0 Uiso 0.0235(14) 8 C C4 0.0735(6) 0.7300(11) 0.1914(10) 1.0 Uiso 0.0235(14) 8 O Oc3 0.0639(5) 0.6524(13) 0.0979(10) 1.0 Uiso 0.0235(14) 8 O Oc4 0.0769(5) -0.3349(13) 0.2926(10) 1.0 Uiso 0.0235(14) 8 O OH2 0.0923(4) 0.9283(13) 0.0601(9) 1.0 Uiso 0.0235(14) 8 O Ow1 0.0469(5) 0.3323(18) 0.0017(13) 1.0 Uiso 0.061(4) 8 O Ow2 0.1937(5) 0.8332(16) 0.4040(12) 1.0 Uiso 0.061(4) 8 O Ow3 0.1115(5) 0.9262(24) 0.3983(18) 0.5 Uiso 0.061(4) 8 O Ow4 0.1808(10) 0.8534(35) 0.0695(27) 0.5 Uiso 0.061(4) 8 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Ca 20.0 0.021 0.054 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 International_Tables_Vol_C P 16.0 0.001 0.016 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 International_Tables_Vol_C O 120.0 -0.004 0.001 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C C 32.0 -0.002 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Ca2 Ca1 Oc2 128.4(4) -2_565 . 1_555 N Ca2 Ca1 OH1 114.69(35) -2_565 . 1_555 N Ca2 Ca1 P2 67.52(16) -2_565 . 102_455 N Ca2 Ca1 O4 43.90(27) -2_565 . -2_565 N Ca2 Ca1 O5 86.95(28) -2_565 . 102_445 N Ca2 Ca1 O6 47.53(35) -2_565 . 1_555 N Ca2 Ca1 Oc3 102.91(30) -2_565 . 1_555 N Ca2 Ca1 Oc4 139.2(4) -2_565 . 1_565 N Ca2 Ca1 Ow1 44.9(4) -2_565 . 1_555 N Oc2 Ca1 OH1 67.2(4) 1_555 . 1_555 N Oc2 Ca1 P2 110.73(34) 1_555 . 102_455 N Oc2 Ca1 O4 137.6(4) 1_555 . -2_565 N Oc2 Ca1 O5 80.6(4) 1_555 . 102_445 N Oc2 Ca1 O6 81.1(5) 1_555 . 1_555 N Oc2 Ca1 Oc3 128.7(5) 1_555 . 1_555 N Oc2 Ca1 Oc4 84.0(4) 1_555 . 1_565 N Oc2 Ca1 Ow1 139.2(5) 1_555 . 1_555 N OH1 Ca1 P2 177.6(4) 1_555 . 102_455 N OH1 Ca1 O4 152.2(4) 1_555 . -2_565 N OH1 Ca1 O5 147.7(4) 1_555 . 102_445 N OH1 Ca1 O6 95.5(5) 1_555 . 1_555 N OH1 Ca1 Oc3 93.3(4) 1_555 . 1_555 N OH1 Ca1 Oc4 99.6(5) 1_555 . 1_565 N OH1 Ca1 Ow1 81.0(4) 1_555 . 1_555 N P2 Ca1 O4 30.17(20) 102_455 . -2_565 N P2 Ca1 O5 30.13(18) 102_455 . 102_445 N P2 Ca1 O6 85.30(34) 102_455 . 1_555 N P2 Ca1 Oc3 87.04(34) 102_455 . 1_555 N P2 Ca1 Oc4 78.7(4) 102_455 . 1_565 N P2 Ca1 Ow1 101.4(4) 102_455 . 1_555 N O4 Ca1 O5 59.25(27) -2_565 . 102_445 N O4 Ca1 O6 80.2(5) -2_565 . 1_555 N O4 Ca1 Oc3 78.7(4) -2_565 . 1_555 N O4 Ca1 Oc4 96.0(4) -2_565 . 1_565 N O4 Ca1 Ow1 71.2(4) -2_565 . 1_555 N O5 Ca1 O6 81.5(5) 102_445 . 1_555 N O5 Ca1 Oc3 105.3(4) 102_445 . 1_555 N O5 Ca1 Oc4 73.5(4) 102_445 . 1_565 N O5 Ca1 Ow1 128.5(5) 102_445 . 1_555 N O6 Ca1 Oc3 150.0(5) 1_555 . 1_555 N O6 Ca1 Oc4 152.7(5) 1_555 . 1_565 N O6 Ca1 Ow1 77.0(5) 1_555 . 1_555 N Oc3 Ca1 Oc4 51.57(27) 1_555 . 1_565 N Oc3 Ca1 Ow1 76.1(5) 1_555 . 1_555 N Oc4 Ca1 Ow1 127.7(5) 1_565 . 1_555 N Ca1 Ca2 P2 68.45(16) -2_665 . -2_665 N Ca1 Ca2 O4 43.44(27) -2_665 . 1_555 N Ca1 Ca2 O5 112.03(28) -2_665 . 2_555 N Ca1 Ca2 O5 97.51(25) -2_665 . -2_675 N Ca1 Ca2 O6 39.59(22) -2_665 . -2_665 N Ca1 Ca2 Oc3 113.73(34) -2_665 . 2_555 N Ca1 Ca2 Oc4 99.40(30) -2_665 . -101_555 N Ca1 Ca2 OH2 174.78(32) -2_665 . 2_555 N Ca1 Ca2 Ow1 43.4(4) -2_665 . -2_665 N P2 Ca2 O4 100.40(33) -2_665 . 1_555 N P2 Ca2 O5 90.41(31) -2_665 . 2_555 N P2 Ca2 O5 29.21(20) -2_665 . -2_675 N P2 Ca2 O6 29.27(19) -2_665 . -2_665 N P2 Ca2 Oc3 174.6(4) -2_665 . 2_555 N P2 Ca2 Oc4 78.49(32) -2_665 . -101_555 N P2 Ca2 OH2 114.13(31) -2_665 . 2_555 N P2 Ca2 Ow1 89.0(4) -2_665 . -2_665 N O4 Ca2 O5 142.2(4) 1_555 . 2_555 N O4 Ca2 O5 126.6(4) 1_555 . -2_675 N O4 Ca2 O6 73.2(4) 1_555 . -2_665 N O4 Ca2 Oc3 84.0(4) 1_555 . 2_555 N O4 Ca2 Oc4 77.7(4) 1_555 . -101_555 N O4 Ca2 OH2 131.5(4) 1_555 . 2_555 N O4 Ca2 Ow1 69.8(4) 1_555 . -2_665 N O5 Ca2 O5 76.4(4) 2_555 . -2_675 N O5 Ca2 O6 105.3(4) 2_555 . -2_665 N O5 Ca2 Oc3 84.2(4) 2_555 . 2_555 N O5 Ca2 Oc4 140.0(4) 2_555 . -101_555 N O5 Ca2 OH2 72.83(35) 2_555 . 2_555 N O5 Ca2 Ow1 74.3(4) 2_555 . -2_665 N O5 Ca2 O6 58.47(29) -2_675 . -2_665 N O5 Ca2 Oc3 147.7(4) -2_675 . 2_555 N O5 Ca2 Oc4 75.6(4) -2_675 . -101_555 N O5 Ca2 OH2 85.39(35) -2_675 . 2_555 N O5 Ca2 Ow1 109.1(5) -2_675 . -2_665 N O6 Ca2 Oc3 153.3(4) -2_665 . 2_555 N O6 Ca2 Oc4 83.3(4) -2_665 . -101_555 N O6 Ca2 OH2 142.3(4) -2_665 . 2_555 N O6 Ca2 Ow1 69.8(4) -2_665 . -2_665 N Oc3 Ca2 Oc4 105.6(4) 2_555 . -101_555 N Oc3 Ca2 OH2 64.1(4) 2_555 . 2_555 N Oc3 Ca2 Ow1 89.7(5) 2_555 . -2_665 N Oc4 Ca2 OH2 77.05(33) -101_555 . 2_555 N Oc4 Ca2 Ow1 142.4(5) -101_555 . -2_665 N OH2 Ca2 Ow1 139.5(4) 2_555 . -2_665 N O1 Ca3 O1 84.1(6) 1_556 . 2_556 N O1 Ca3 O2 95.1(4) 1_556 . 1_556 N O1 Ca3 O2 169.2(4) 1_556 . 2_556 N O1 Ca3 Oc1 80.9(4) 1_556 . 1_556 N O1 Ca3 Oc1 92.5(4) 1_556 . 2_556 N O1 Ca3 O2 169.2(4) 2_556 . 1_556 N O1 Ca3 O2 95.1(4) 2_556 . 2_556 N O1 Ca3 Oc1 92.5(4) 2_556 . 1_556 N O1 Ca3 Oc1 80.9(4) 2_556 . 2_556 N O2 Ca3 O2 87.7(6) 1_556 . 2_556 N O2 Ca3 Oc1 98.1(5) 1_556 . 1_556 N O2 Ca3 Oc1 88.4(5) 1_556 . 2_556 N O2 Ca3 Oc1 88.4(5) 2_556 . 1_556 N O2 Ca3 Oc1 98.1(5) 2_556 . 2_556 N Oc1 Ca3 Oc1 171.1(8) 1_556 . 2_556 N O1 P1 O2 111.7(7) -101_555 . 1_555 N O1 P1 O3 110.9(7) -101_555 . 1_555 N O1 P1 C1 115.0(7) -101_555 . 1_555 N O2 P1 O3 108.5(7) 1_555 . 1_555 N O2 P1 C1 106.0(6) 1_555 . 1_555 N O3 P1 C1 104.2(6) 1_555 . 1_555 N Ca3 O1 P1 123.1(7) 1_554 . -101_444 N Ca3 O2 P1 137.1(8) 1_554 . 1_555 N P1 C1 C2 114.1(9) 1_555 . 1_555 N P1 C1 OH1 113.0(9) 1_555 . 1_555 N C2 C1 OH1 108.0(9) 1_555 . 1_555 N C1 C2 Oc1 118.5(9) 1_555 . -101_555 N C1 C2 Oc2 120.0(10) 1_555 . 1_555 N Oc1 C2 Oc2 121.5(11) -101_555 . 1_555 N Ca3 Oc1 C2 132.5(9) 1_554 . -101_555 N Ca1 Oc2 C2 123.2(9) 1_555 . 1_555 N Ca1 OH1 C1 119.9(9) 1_555 . 1_555 N Ca1 P2 Ca2 81.93(19) 102_545 . -2_665 N Ca1 P2 O4 52.3(5) 102_445 . -101_555 N Ca1 P2 O5 58.0(5) 102_445 . 1_545 N Ca1 P2 O6 111.1(6) 102_445 . 1_555 N Ca1 P2 C3 136.6(4) 102_445 . 1_545 N Ca2 P2 O4 125.3(5) -2_565 . -101_555 N Ca2 P2 O5 54.1(6) -2_565 . 1_545 N Ca2 P2 O6 56.7(6) -2_565 . 1_555 N Ca2 P2 C3 122.8(5) -2_565 . 1_545 N O4 P2 O5 107.8(7) -101_555 . 1_545 N O4 P2 O6 109.1(7) -101_555 . 1_555 N O4 P2 C3 111.5(6) -101_555 . 1_545 N O5 P2 O6 110.8(9) 1_545 . 1_555 N O5 P2 C3 105.2(7) 1_545 . 1_545 N O6 P2 C3 112.3(7) 1_555 . 1_545 N Ca1 O4 Ca2 92.7(4) -2_765 . 1_555 N Ca1 O4 P2 97.5(6) -2_665 . -101_555 N Ca2 O4 P2 132.7(7) 1_555 . -101_555 N Ca1 O5 Ca2 139.2(5) 102_555 . 2_555 N Ca1 O5 Ca2 104.0(5) 102_555 . -2_675 N Ca1 O5 P2 91.8(5) 102_455 . 1_565 N Ca2 O5 Ca2 103.6(4) 2_555 . -2_675 N Ca2 O5 P2 114.0(6) 2_555 . 1_565 N Ca2 O5 P2 96.7(7) -2_575 . 1_565 N Ca1 O6 Ca2 92.9(4) 1_555 . -2_665 N Ca1 O6 P2 166.3(8) 1_555 . 1_555 N Ca2 O6 P2 94.0(7) -2_565 . 1_555 N P2 C3 C4 107.5(8) 1_565 . 1_555 N P2 C3 OH2 111.8(8) 1_565 . 1_555 N C4 C3 OH2 109.2(8) 1_555 . 1_555 N C3 C4 Oc3 119.1(9) 1_555 . 1_555 N C3 C4 Oc4 120.8(10) 1_555 . 1_565 N Oc3 C4 Oc4 120.1(10) 1_555 . 1_565 N Ca1 Oc3 Ca2 142.7(6) 1_555 . 2_555 N Ca1 Oc3 C4 94.3(7) 1_555 . 1_555 N Ca2 Oc3 C4 111.3(9) 2_555 . 1_555 N Ca1 Oc4 Ca2 106.8(5) 1_545 . -101_655 N Ca1 Oc4 C4 94.1(7) 1_545 . 1_545 N Ca2 Oc4 C4 125.0(12) -101_555 . 1_545 N Ca2 OH2 C3 98.5(7) 2_555 . 1_555 N Ca1 Ow1 Ca2 91.7(5) 1_555 . -2_665 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ca1 Ca2 3.529(6) . -2_465 N Ca1 Oc2 2.307(12) . 1_555 N Ca1 OH1 2.381(12) . 1_555 N Ca1 P2 3.043(8) . 102_555 N Ca1 O4 2.429(12) . -2_465 N Ca1 O5 2.582(12) . 102_545 N Ca1 O6 2.252(10) . 1_555 N Ca1 C4 2.933(10) . 1_555 N Ca1 Oc3 2.546(12) . 1_555 N Ca1 Oc4 2.551(12) . 1_565 N Ca1 Ow1 2.427(15) . 1_555 N Ca2 Ca1 3.529(6) . -2_565 N Ca2 P2 3.110(7) . -2_565 N Ca2 O4 2.449(11) . 1_555 N Ca2 O5 2.570(12) . 2_555 N Ca2 O5 2.538(13) . -2_575 N Ca2 O6 2.606(14) . -2_565 N Ca2 C4 3.067(14) . 2_555 N Ca2 Oc3 2.361(12) . 2_555 N Ca2 Oc4 2.474(13) . -101_444 N Ca2 OH2 2.573(13) . 2_555 N Ca2 Ow1 2.492(15) . -2_565 N Ca3 O1 2.407(11) . 1_556 N Ca3 O1 2.407(11) . 2_556 N Ca3 O2 2.272(11) . 1_556 N Ca3 O2 2.272(11) . 2_556 N Ca3 Oc1 2.385(11) . 1_556 N Ca3 Oc1 2.385(11) . 2_556 N P1 O1 1.525(7) . -101_444 N P1 O2 1.557(8) . 1_555 N P1 O3 1.538(7) . 1_555 N P1 C1 1.822(8) . 1_555 N O1 Ca3 2.407(11) . 1_554 N O1 P1 1.525(7) . -101_444 N O1 O2 2.550(12) . -101_444 N O1 O3 2.523(13) . -101_444 N O2 Ca3 2.272(11) . 1_554 N O2 P1 1.557(8) . 1_555 N O2 O1 2.550(12) . -101_444 N O2 O3 2.512(12) . 1_555 N O3 P1 1.538(7) . 1_555 N O3 O1 2.523(13) . -101_444 N O3 O2 2.512(12) . 1_555 N C1 P1 1.822(8) . 1_555 N C1 C2 1.523(8) . 1_555 N C1 Oc1 2.395(12) . -101_444 N C1 Oc2 2.393(12) . 1_555 N C1 OH1 1.410(9) . 1_555 N C2 C1 1.523(8) . 1_555 N C2 Oc1 1.259(8) . -101_444 N C2 Oc2 1.235(5) . 1_555 N C2 OH1 2.374(12) . 1_555 N Oc1 Ca3 2.385(11) . 1_554 N Oc1 C1 2.395(12) . -101_444 N Oc1 C2 1.259(8) . -101_444 N Oc1 Oc2 2.176(12) . -101_444 N Oc2 Ca1 2.307(12) . 1_555 N Oc2 C1 2.393(12) . 1_555 N Oc2 C2 1.235(5) . 1_555 N Oc2 Oc1 2.176(12) . -101_444 N Oc2 OH1 2.596(16) . 1_555 N OH1 Ca1 2.381(12) . 1_555 N OH1 C1 1.410(9) . 1_555 N OH1 C2 2.374(12) . 1_555 N OH1 Oc2 2.596(16) . 1_555 N P2 Ca1 3.043(8) . 102_545 N P2 Ca2 3.110(7) . -2_465 N P2 O4 1.542(8) . -101_444 N P2 O5 1.528(8) . 1_545 N P2 O6 1.524(8) . 1_555 N P2 C3 1.8009(30) . 1_545 N O4 Ca1 2.429(12) . -2_565 N O4 Ca2 2.449(11) . 1_555 N O4 P2 1.542(8) . -101_444 N O4 O5 2.481(12) . -101_454 N O4 O6 2.498(13) . -101_444 N O5 Ca1 2.582(12) . 102_555 N O5 Ca2 2.570(12) . 2_555 N O5 Ca2 2.538(13) . -2_475 N O5 P2 1.528(8) . 1_565 N O5 O4 2.481(12) . -101_454 N O5 O6 2.513(16) . 1_565 N O6 Ca1 2.252(10) . 1_555 N O6 Ca2 2.606(14) . -2_465 N O6 P2 1.524(8) . 1_555 N O6 O4 2.498(13) . -101_444 N O6 O5 2.513(16) . 1_545 N C3 P2 1.8009(30) . 1_565 N C3 C4 1.482(8) . 1_555 N C3 Oc3 2.383(12) . 1_555 N C3 Oc4 2.403(13) . 1_565 N C3 OH2 1.444(9) . 1_555 N C4 Ca1 2.933(10) . 1_555 N C4 Ca2 3.067(14) . 2_555 N C4 C3 1.482(8) . 1_555 N C4 Oc3 1.280(9) . 1_555 N C4 Oc4 1.279(8) . 1_565 N C4 OH2 2.386(9) . 1_555 N Oc3 Ca1 2.546(12) . 1_555 N Oc3 Ca2 2.361(12) . 2_555 N Oc3 C3 2.383(12) . 1_555 N Oc3 C4 1.280(9) . 1_555 N Oc3 Oc4 2.217(12) . 1_565 N Oc4 Ca1 2.551(12) . 1_545 N Oc4 Ca2 2.474(13) . -101_444 N Oc4 C3 2.403(13) . 1_545 N Oc4 C4 1.279(8) . 1_545 N Oc4 Oc3 2.217(12) . 1_545 N OH2 Ca2 2.573(13) . 2_555 N OH2 C3 1.444(9) . 1_555 N OH2 C4 2.386(9) . 1_555 N Ow1 Ca1 2.427(15) . 1_555 N Ow1 Ca2 2.492(15) . -2_465 N Ow2 Ow3 2.574(15) . 1_555 N Ow2 Ow4 2.542(31) . -102_454 N Ow3 Ow2 2.574(15) . 1_555 N Ow4 Ow2 2.542(31) . -102_453 N