#------------------------------------------------------------------------------ #$Date: 2017-06-09 05:10:33 +0300 (Fri, 09 Jun 2017) $ #$Revision: 197673 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/84/7228448.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_7228448 loop_ _publ_author_name 'Gelfand, Benjamin S.' 'Taylor, Jared M.' 'Shimizu, George K. H.' _publ_section_title ; Extracting structural trends from systematic variation of phosphonate/phosphonate monoester coordination polymers ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C7CE00579B _journal_year 2017 _chemical_formula_sum 'C6 H9 Ba O10 P3' _chemical_formula_weight 471.38 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-04-28 deposited with the CCDC. 2017-05-15 downloaded from the CCDC. ; _cell_angle_alpha 98.71(3) _cell_angle_beta 98.91(3) _cell_angle_gamma 103.81(3) _cell_formula_units_Z 2 _cell_length_a 8.4610(17) _cell_length_b 8.5060(17) _cell_length_c 9.3020(19) _cell_measurement_reflns_used 1640 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 27.485 _cell_measurement_theta_min 0.998 _cell_volume 629.8(3) _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0250 _diffrn_reflns_av_unetI/netI 0.0374 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 4797 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.460 _diffrn_reflns_theta_min 3.793 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 3.582 _exptl_absorpt_correction_T_max 0.345 _exptl_absorpt_correction_T_min 0.341 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Sheldrick, G. M., SADABS 1997' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.486 _exptl_crystal_description block _exptl_crystal_F_000 452 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.540 _refine_diff_density_min -0.670 _refine_diff_density_rms 0.134 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 214 _refine_ls_number_reflns 2836 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0274 _refine_ls_R_factor_gt 0.0237 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+1.1587P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0525 _refine_ls_wR_factor_ref 0.0542 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2627 _reflns_number_total 2836 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce00579b1.cif _cod_data_source_block 2 _cod_original_cell_volume 629.8(2) _cod_database_code 7228448 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL import in P-1 shelx.res created by SHELXL-2016/6 at 13:02:55 on 24-Apr-2017 CELL 0.71073 8.461 8.506 9.302 98.712 98.909 103.805 ZERR 2 0.0017 0.0017 0.0019 0.03 0.03 0.03 LATT 1 SFAC C H O P Ba UNIT 12 18 20 6 2 L.S. 20 PLAN 20 TEMP -100 FREE Ba1 P3 FREE Ba1 P1 BOND fmap 2 acta OMIT 0 1 0 OMIT 0 0 1 OMIT 0 -1 1 OMIT 0 1 1 OMIT -1 0 1 OMIT 1 0 0 OMIT 1 0 1 OMIT -1 1 0 REM REM REM WGHT 0.017900 1.158700 FVAR 0.28050 BA1 5 1.263441 0.560088 0.956100 11.00000 0.00799 0.00981 = 0.00922 0.00096 0.00179 0.00231 C1 1 0.697905 -0.079570 0.387694 11.00000 0.01145 0.00933 = 0.00929 0.00097 0.00170 0.00310 C2 1 0.659559 -0.186308 0.484670 11.00000 0.01177 0.00772 = 0.01123 0.00065 0.00185 0.00201 H2 2 0.602024 -0.298135 0.447135 11.00000 -1.20000 C3 1 0.702571 -0.129047 0.638309 11.00000 0.01022 0.01083 = 0.00764 0.00134 0.00283 0.00212 C4 1 0.787882 0.037109 0.694470 11.00000 0.00989 0.01208 = 0.00651 0.00090 0.00162 0.00334 H4 2 0.816734 0.080388 0.797183 11.00000 -1.20000 C5 1 0.823401 0.145441 0.598358 11.00000 0.01202 0.00684 = 0.00908 0.00045 0.00258 0.00334 C6 1 0.777530 0.086859 0.444983 11.00000 0.01480 0.00996 = 0.01105 0.00309 0.00211 0.00347 H6 2 0.801201 0.161591 0.384455 11.00000 -1.20000 O1 3 0.492326 -0.079773 0.133212 11.00000 0.01979 0.01459 = 0.01129 0.00076 0.00051 0.00944 O2 3 0.567710 -0.339386 0.147754 11.00000 0.01215 0.00764 = 0.00779 -0.00073 -0.00113 0.00084 O3 3 0.789968 -0.091042 0.126997 11.00000 0.01600 0.01427 = 0.01084 -0.00024 0.00439 -0.00176 O4 3 0.584384 -0.445149 0.658993 11.00000 0.01352 0.00875 = 0.01058 -0.00038 0.00450 0.00127 O5 3 0.482754 -0.235174 0.810320 11.00000 0.01238 0.01223 = 0.01295 0.00322 0.00473 0.00635 O6 3 0.775953 -0.257861 0.884825 11.00000 0.01231 0.01552 = 0.00696 0.00081 0.00188 0.00445 O7 3 0.920084 0.399085 0.832792 11.00000 0.01254 0.00997 = 0.00719 -0.00034 0.00224 -0.00005 O8 3 1.103215 0.405022 0.649922 11.00000 0.01100 0.01323 = 0.01144 0.00431 0.00397 0.00270 O9 3 0.823547 0.457551 0.573542 11.00000 0.01278 0.01153 = 0.01084 0.00282 0.00343 0.00432 O1W 3 1.100299 0.764746 0.863252 11.00000 0.01446 0.01653 = 0.04016 0.01324 0.00934 0.00499 P1 4 0.635348 -0.155845 0.191645 11.00000 0.01122 0.00678 = 0.00591 0.00030 0.00129 0.00136 P2 4 0.632374 -0.269582 0.756525 11.00000 0.00981 0.00717 = 0.00653 0.00122 0.00253 0.00218 P3 4 0.915081 0.364176 0.668882 11.00000 0.00896 0.00621 = 0.00700 0.00018 0.00175 0.00062 H1WA 2 1.019235 0.756083 0.862921 11.00000 0.04093 H8 2 1.122916 0.450206 0.576071 11.00000 0.06887 H1WB 2 1.135666 0.872446 0.869916 11.00000 0.06898 H1 2 0.507739 0.008237 0.142921 11.00000 0.09301 H4A 2 0.675374 -0.483626 0.634053 11.00000 0.05236 PART 1 H6A 2 0.783303 -0.172388 0.998471 11.00000 0.10259 HKLF 4 REM import in P-1 REM R1 = 0.0237 for 2627 Fo > 4sig(Fo) and 0.0274 for all 2836 data REM 214 parameters refined using 0 restraints END WGHT 0.0179 1.1737 REM Highest difference peak 0.540, deepest hole -0.670, 1-sigma level 0.134 Q1 1 1.3775 0.6825 1.0696 11.00000 0.05 0.54 Q2 1 0.6301 -0.1369 0.5708 11.00000 0.05 0.50 Q3 1 1.2103 0.6991 0.9260 11.00000 0.05 0.50 Q4 1 0.8586 0.2432 0.6270 11.00000 0.05 0.48 Q5 1 1.0564 0.8249 0.7353 11.00000 0.05 0.48 Q6 1 0.7411 -0.1601 0.5713 11.00000 0.05 0.47 Q7 1 1.4232 0.5434 1.0346 11.00000 0.05 0.47 Q8 1 1.0131 0.3806 0.9164 11.00000 0.05 0.46 Q9 1 0.6065 -0.2654 0.1490 11.00000 0.05 0.43 Q10 1 1.2608 0.5187 0.7951 11.00000 0.05 0.43 Q11 1 0.7570 0.4063 0.6180 11.00000 0.05 0.43 Q12 1 1.3466 0.4586 0.9016 11.00000 0.05 0.43 Q13 1 0.5786 -0.1301 0.8793 11.00000 0.05 0.41 Q14 1 1.1462 0.4150 0.9865 11.00000 0.05 0.40 Q15 1 0.8422 -0.0649 0.3201 11.00000 0.05 0.40 Q16 1 1.2842 0.4637 0.5830 11.00000 0.05 0.40 Q17 1 0.6728 -0.0459 0.0050 11.00000 0.05 0.40 Q18 1 0.9718 0.0442 0.7900 11.00000 0.05 0.39 Q19 1 0.8431 0.3522 0.9473 11.00000 0.05 0.39 Q20 1 1.0448 0.3459 0.4237 11.00000 0.05 0.39 ; _shelx_res_checksum 60238 loop_ _space_group_symop_operation_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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 1.26344(2) 0.56009(2) 0.95610(2) 0.00911(7) Uani 1 1 d . . . C1 C 0.6979(4) -0.0796(4) 0.3877(3) 0.0101(6) Uani 1 1 d . . . C2 C 0.6596(4) -0.1863(4) 0.4847(3) 0.0105(6) Uani 1 1 d . . . H2 H 0.602(4) -0.298(5) 0.447(4) 0.013 Uiso 1 1 d U . . C3 C 0.7026(4) -0.1290(4) 0.6383(3) 0.0096(6) Uani 1 1 d . . . C4 C 0.7879(4) 0.0371(4) 0.6945(3) 0.0095(6) Uani 1 1 d . . . H4 H 0.817(4) 0.080(4) 0.797(4) 0.011 Uiso 1 1 d U . . C5 C 0.8234(4) 0.1454(4) 0.5984(3) 0.0092(6) Uani 1 1 d . . . C6 C 0.7775(4) 0.0869(4) 0.4450(3) 0.0119(6) Uani 1 1 d . . . H6 H 0.801(5) 0.162(5) 0.384(4) 0.014 Uiso 1 1 d U . . O1 O 0.4923(3) -0.0798(3) 0.1332(3) 0.0149(5) Uani 1 1 d . . . O2 O 0.5677(3) -0.3394(2) 0.1478(2) 0.0101(4) Uani 1 1 d . . . O3 O 0.7900(3) -0.0910(3) 0.1270(2) 0.0148(5) Uani 1 1 d . . . O4 O 0.5844(3) -0.4451(3) 0.6590(2) 0.0113(4) Uani 1 1 d . . . O5 O 0.4828(3) -0.2352(3) 0.8103(2) 0.0117(4) Uani 1 1 d . . . O6 O 0.7760(3) -0.2579(3) 0.8848(2) 0.0116(4) Uani 1 1 d . . . O7 O 0.9201(3) 0.3991(2) 0.8328(2) 0.0106(4) Uani 1 1 d . . . O8 O 1.1032(3) 0.4050(3) 0.6499(2) 0.0116(4) Uani 1 1 d . . . O9 O 0.8235(3) 0.4576(3) 0.5735(2) 0.0113(4) Uani 1 1 d . . . O1W O 1.1003(4) 0.7647(3) 0.8633(3) 0.0223(6) Uani 1 1 d . . . P1 P 0.63535(10) -0.15584(9) 0.19164(8) 0.00831(16) Uani 1 1 d . . . P2 P 0.63237(9) -0.26958(9) 0.75652(8) 0.00777(15) Uani 1 1 d . . . P3 P 0.91508(9) 0.36418(9) 0.66888(8) 0.00774(16) Uani 1 1 d . . . H1WA H 1.019(7) 0.756(7) 0.863(6) 0.041(17) Uiso 1 1 d . . . H8 H 1.123(7) 0.450(7) 0.576(7) 0.069(19) Uiso 1 1 d . . . H1WB H 1.136(8) 0.872(8) 0.870(7) 0.069(19) Uiso 1 1 d . . . H1 H 0.508(9) 0.008(8) 0.143(8) 0.09(3) Uiso 1 1 d . . . H4A H 0.675(7) -0.484(6) 0.634(6) 0.052(15) Uiso 1 1 d . . . H6A H 0.783(9) -0.172(9) 0.998(9) 0.10(2) Uiso 1 1 d . A 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba1 0.00799(10) 0.00981(10) 0.00922(10) 0.00096(7) 0.00179(7) 0.00231(7) C1 0.0115(15) 0.0093(14) 0.0093(14) 0.0010(11) 0.0017(12) 0.0031(11) C2 0.0118(15) 0.0077(14) 0.0112(15) 0.0006(11) 0.0019(12) 0.0020(12) C3 0.0102(14) 0.0108(14) 0.0076(14) 0.0013(11) 0.0028(11) 0.0021(11) C4 0.0099(14) 0.0121(15) 0.0065(14) 0.0009(12) 0.0016(11) 0.0033(11) C5 0.0120(14) 0.0068(13) 0.0091(14) 0.0004(11) 0.0026(11) 0.0033(11) C6 0.0148(15) 0.0100(15) 0.0111(15) 0.0031(12) 0.0021(12) 0.0035(12) O1 0.0198(12) 0.0146(12) 0.0113(11) 0.0008(9) 0.0005(9) 0.0094(10) O2 0.0122(11) 0.0076(10) 0.0078(10) -0.0007(8) -0.0011(8) 0.0008(8) O3 0.0160(11) 0.0143(11) 0.0108(11) -0.0002(9) 0.0044(9) -0.0018(9) O4 0.0135(11) 0.0087(10) 0.0106(11) -0.0004(8) 0.0045(9) 0.0013(8) O5 0.0124(11) 0.0122(10) 0.0130(11) 0.0032(9) 0.0047(9) 0.0063(8) O6 0.0123(11) 0.0155(11) 0.0070(10) 0.0008(8) 0.0019(8) 0.0044(9) O7 0.0125(11) 0.0100(10) 0.0072(10) -0.0003(8) 0.0022(8) 0.0000(8) O8 0.0110(11) 0.0132(11) 0.0114(11) 0.0043(9) 0.0040(9) 0.0027(8) O9 0.0128(11) 0.0115(10) 0.0108(11) 0.0028(8) 0.0034(8) 0.0043(8) O1W 0.0145(14) 0.0165(13) 0.0402(17) 0.0132(11) 0.0093(12) 0.0050(11) P1 0.0112(4) 0.0068(4) 0.0059(4) 0.0003(3) 0.0013(3) 0.0014(3) P2 0.0098(4) 0.0072(3) 0.0065(4) 0.0012(3) 0.0025(3) 0.0022(3) P3 0.0090(4) 0.0062(3) 0.0070(4) 0.0002(3) 0.0018(3) 0.0006(3) 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 '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 O1W Ba1 O7 77.46(8) . 2_767 O1W Ba1 O2 123.72(8) . 1_666 O7 Ba1 O2 96.12(7) 2_767 1_666 O1W Ba1 O2 140.62(8) . 2_756 O7 Ba1 O2 138.59(6) 2_767 2_756 O2 Ba1 O2 76.08(7) 1_666 2_756 O1W Ba1 O7 67.70(8) . . O7 Ba1 O7 70.57(7) 2_767 . O2 Ba1 O7 161.14(6) 1_666 . O2 Ba1 O7 104.70(7) 2_756 . O1W Ba1 O5 74.76(8) . 1_665 O7 Ba1 O5 137.77(6) 2_767 1_665 O2 Ba1 O5 74.39(7) 1_666 1_665 O2 Ba1 O5 80.04(6) 2_756 1_665 O7 Ba1 O5 124.46(6) . 1_665 O1W Ba1 O8 75.25(8) . . O7 Ba1 O8 120.77(6) 2_767 . O2 Ba1 O8 142.44(7) 1_666 . O2 Ba1 O8 71.52(6) 2_756 . O7 Ba1 O8 50.56(7) . . O5 Ba1 O8 81.69(7) 1_665 . O1W Ba1 O6 141.63(8) . 2_757 O7 Ba1 O6 71.15(6) 2_767 2_757 O2 Ba1 O6 81.79(6) 1_666 2_757 O2 Ba1 O6 67.51(6) 2_756 2_757 O7 Ba1 O6 81.24(6) . 2_757 O5 Ba1 O6 143.51(6) 1_665 2_757 O8 Ba1 O6 102.38(6) . 2_757 O1W Ba1 O1 76.30(8) . 1_666 O7 Ba1 O1 82.98(7) 2_767 1_666 O2 Ba1 O1 47.53(6) 1_666 1_666 O2 Ba1 O1 115.86(6) 2_756 1_666 O7 Ba1 O1 138.83(6) . 1_666 O5 Ba1 O1 59.98(6) 1_665 1_666 O8 Ba1 O1 136.97(6) . 1_666 O6 Ba1 O1 119.88(6) 2_757 1_666 O1W Ba1 P1 101.56(7) . 1_666 O7 Ba1 P1 92.17(5) 2_767 1_666 O2 Ba1 P1 22.16(4) 1_666 1_666 O2 Ba1 P1 93.48(5) 2_756 1_666 O7 Ba1 P1 161.00(5) . 1_666 O5 Ba1 P1 63.55(5) 1_665 1_666 O8 Ba1 P1 144.29(5) . 1_666 O6 Ba1 P1 101.12(5) 2_757 1_666 O1 Ba1 P1 25.57(4) 1_666 1_666 O1W Ba1 Ba1 147.50(7) . 2_867 O7 Ba1 Ba1 122.99(5) 2_767 2_867 O2 Ba1 Ba1 38.12(5) 1_666 2_867 O2 Ba1 Ba1 37.96(5) 2_756 2_867 O7 Ba1 Ba1 139.56(4) . 2_867 O5 Ba1 Ba1 73.71(5) 1_665 2_867 O8 Ba1 Ba1 107.51(5) . 2_867 O6 Ba1 Ba1 70.50(5) 2_757 2_867 O1 Ba1 Ba1 81.34(5) 1_666 2_867 P1 Ba1 Ba1 56.74(2) 1_666 2_867 O1W Ba1 Ba1 68.40(7) . 2_767 O7 Ba1 Ba1 36.38(5) 2_767 2_767 O2 Ba1 Ba1 131.20(5) 1_666 2_767 O2 Ba1 Ba1 127.34(5) 2_756 2_767 O7 Ba1 Ba1 34.19(4) . 2_767 O5 Ba1 Ba1 142.86(4) 1_665 2_767 O8 Ba1 Ba1 84.56(5) . 2_767 O6 Ba1 Ba1 73.24(5) 2_757 2_767 O1 Ba1 Ba1 113.62(5) 1_666 2_767 P1 Ba1 Ba1 128.12(2) 1_666 2_767 Ba1 Ba1 Ba1 143.436(14) 2_867 2_767 C2 C1 C6 119.4(3) . . C2 C1 P1 119.5(2) . . C6 C1 P1 121.0(2) . . C1 C2 C3 120.8(3) . . C2 C3 C4 119.2(3) . . C2 C3 P2 118.2(2) . . C4 C3 P2 122.4(2) . . C5 C4 C3 120.4(3) . . C4 C5 C6 119.7(3) . . C4 C5 P3 120.9(2) . . C6 C5 P3 119.3(2) . . C1 C6 C5 120.5(3) . . P1 O1 Ba1 91.23(11) . 1_444 P1 O2 Ba1 113.80(11) . 1_444 P1 O2 Ba1 126.17(12) . 2_756 Ba1 O2 Ba1 103.92(7) 1_444 2_756 P2 O5 Ba1 126.96(11) . 1_445 P2 O6 Ba1 115.62(11) . 2_757 P3 O7 Ba1 144.59(12) . 2_767 P3 O7 Ba1 103.40(11) . . Ba1 O7 Ba1 109.43(7) 2_767 . P3 O8 Ba1 98.95(11) . . O2 P1 O3 112.41(13) . . O2 P1 O1 106.64(13) . . O3 P1 O1 110.37(13) . . O2 P1 C1 114.43(13) . . O3 P1 C1 105.38(14) . . O1 P1 C1 107.54(14) . . O2 P1 Ba1 44.04(8) . 1_444 O3 P1 Ba1 120.61(9) . 1_444 O1 P1 Ba1 63.20(10) . 1_444 C1 P1 Ba1 133.65(11) . 1_444 O5 P2 O6 112.51(13) . . O5 P2 O4 109.85(13) . . O6 P2 O4 108.40(13) . . O5 P2 C3 110.16(13) . . O6 P2 C3 109.68(13) . . O4 P2 C3 106.01(13) . . O7 P3 O9 117.61(13) . . O7 P3 O8 106.10(12) . . O9 P3 O8 108.64(12) . . O7 P3 C5 108.57(13) . . O9 P3 C5 107.95(13) . . O8 P3 C5 107.58(13) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ba1 O1W 2.630(3) . Ba1 O7 2.717(2) 2_767 Ba1 O2 2.757(2) 1_666 Ba1 O2 2.767(2) 2_756 Ba1 O7 2.868(2) . Ba1 O5 2.875(2) 1_665 Ba1 O8 2.916(2) . Ba1 O6 3.131(2) 2_757 Ba1 O1 3.240(3) 1_666 Ba1 P1 3.6295(19) 1_666 Ba1 Ba1 4.3508(10) 2_867 Ba1 Ba1 4.5597(11) 2_767 C1 C2 1.393(4) . C1 C6 1.395(4) . C1 P1 1.790(3) . C2 C3 1.398(4) . C3 C4 1.401(4) . C3 P2 1.804(3) . C4 C5 1.393(4) . C5 C6 1.398(4) . C5 P3 1.810(3) . O1 P1 1.567(2) . O2 P1 1.497(2) . O3 P1 1.542(2) . O4 P2 1.551(2) . O5 P2 1.506(2) . O6 P2 1.539(2) . O7 P3 1.501(2) . O8 P3 1.590(2) . O9 P3 1.520(2) .