#------------------------------------------------------------------------------ #$Date: 2017-06-09 05:10:33 +0300 (Fri, 09 Jun 2017) $ #$Revision: 197673 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/84/7228450.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_7228450 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_moiety 'C9 H11 Ba O6 P2, 2(C1.50 H3.50)' _chemical_formula_sum 'C12 H18 Ba O6 P2' _chemical_formula_weight 457.53 _space_group_crystal_system orthorhombic _space_group_IT_number 63 _space_group_name_Hall '-C 2c 2' _space_group_name_H-M_alt 'C m c m' _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2016-04-12 deposited with the CCDC. 2017-05-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 26.457(5) _cell_length_b 6.0072(12) _cell_length_c 21.021(4) _cell_measurement_reflns_used 1758 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 27.485 _cell_measurement_theta_min 0.754 _cell_volume 3340.9(11) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.976 _diffrn_measured_fraction_theta_max 0.976 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0637 _diffrn_reflns_Laue_measured_fraction_full 0.976 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max -32 _diffrn_reflns_limit_h_min 32 _diffrn_reflns_limit_k_max -7 _diffrn_reflns_limit_k_min 7 _diffrn_reflns_limit_l_max -26 _diffrn_reflns_limit_l_min 26 _diffrn_reflns_number 1755 _diffrn_reflns_point_group_measured_fraction_full 0.976 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 26.370 _diffrn_reflns_theta_min 3.080 _exptl_absorpt_coefficient_mu 2.590 _exptl_absorpt_correction_T_max 0.987 _exptl_absorpt_correction_T_min 0.860 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Sheldrick, G. M., SADABS 1997' _exptl_crystal_colour plate _exptl_crystal_density_diffrn 1.819 _exptl_crystal_description colourless _exptl_crystal_F_000 1792 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.060 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.005 _refine_diff_density_max 3.842 _refine_diff_density_min -1.191 _refine_diff_density_rms 0.243 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 143 _refine_ls_number_reflns 1755 _refine_ls_number_restraints 24 _refine_ls_restrained_S_all 1.073 _refine_ls_R_factor_all 0.0827 _refine_ls_R_factor_gt 0.0685 _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^)+(0.0744P)^2^+106.5180P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1587 _refine_ls_wR_factor_ref 0.1663 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1455 _reflns_number_total 1755 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce00579b1.cif _cod_data_source_block 3 _cod_original_cell_volume 3340.9(12) _cod_database_code 7228450 _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_estimated_absorpt_t_min 0.860 _shelx_estimated_absorpt_t_max 0.987 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL 1 in Cmcm #63 REM reset to Cmcm #63 CELL 0.71073 26.457 6.0072 21.021 90 90 90 ZERR 8 0.0053 0.0012 0.0042 0 0 0 LATT 7 SYMM -X,-Y,0.5+Z SYMM +X,-Y,-Z SYMM -X,+Y,0.5-Z SFAC C H O P Ba UNIT 96 120 48 16 8 SIMU P1 O1 P1 O2 ISOR 0.001 0.002 O1 O2 EADP C2A C2B EADP C3A C3B L.S. 4 PLAN 20 temp -100 SIZE 0.06 0.05 0.005 BOND MORE -1 BOND $H CONF fmap 2 acta 52 OMIT 2 0 2 WGHT 0.074400 106.518013 FVAR 0.14469 BA1 5 0.194862 1.036697 0.750000 10.50000 0.02314 0.01632 = 0.01127 0.00000 0.00000 0.00010 P1 4 0.323987 1.036656 0.848241 11.00000 0.02415 0.04934 = 0.01112 -0.00918 -0.00114 -0.00194 O2 3 0.354030 1.250428 0.835043 11.00000 0.05336 0.05108 = 0.05033 0.00069 0.00137 0.00194 C1 1 0.317188 1.014536 0.933839 11.00000 0.02450 0.02410 = 0.01381 -0.00491 0.00555 -0.00091 O1 3 0.356443 0.836499 0.829071 11.00000 0.07546 0.07380 = 0.07429 -0.00118 0.00282 -0.00148 PART 1 O3A 3 0.278264 0.913785 0.818456 10.50000 0.03041 0.02634 = 0.00972 0.00078 -0.00816 0.00279 PART 0 PART 2 C3B 1 0.299357 1.205497 0.968509 10.50000 0.02668 0.01853 = 0.01867 0.00710 0.00211 -0.00376 AFIX 43 H3B 2 0.288152 1.336500 0.947486 10.50000 -1.20000 AFIX 0 C2B 1 0.299416 0.811858 0.966494 10.50000 0.02577 0.01724 = 0.00980 -0.00148 -0.00088 0.00293 AFIX 43 H2B 2 0.287685 0.689943 0.941784 10.50000 -1.20000 AFIX 0 C5A 1 0.417150 1.240371 0.846168 10.50000 0.01286 0.03203 = 0.02713 0.00120 -0.00628 0.00215 AFIX 13 H5A 2 0.429371 1.090859 0.831993 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C2A 1 0.333900 0.835071 0.959952 10.50000 0.02577 0.01724 = 0.00980 -0.00148 -0.00088 0.00293 AFIX 43 H2A 2 0.346060 0.715552 0.934623 10.50000 -1.20000 AFIX 0 C3A 1 0.333787 1.180484 0.973059 10.50000 0.02668 0.01853 = 0.01867 0.00710 0.00211 -0.00376 AFIX 43 H3A 2 0.345936 1.313833 0.954180 10.50000 -1.20000 AFIX 0 PART 0 PART 2 O3B 3 0.276276 1.160774 0.817254 10.50000 0.03327 0.02167 = 0.01402 0.00349 -0.00268 0.00168 PART 0 PART 1 C5B 1 0.417381 0.847026 0.863803 10.50000 0.02107 0.02783 = 0.03758 -0.00750 -0.00350 0.00405 AFIX 13 H5B 2 0.417219 0.971233 0.895475 10.50000 -1.20000 AFIX 0 C6B 1 0.453338 0.909491 0.812537 10.50000 0.04650 0.06211 = 0.02603 -0.00789 0.00612 -0.01404 AFIX 137 H6BA 2 0.453444 0.793665 0.779707 10.50000 -1.50000 H6BB 2 0.487370 0.924593 0.830428 10.50000 -1.50000 H6BC 2 0.442917 1.051419 0.793659 10.50000 -1.50000 AFIX 0 C4B 1 0.431806 0.638112 0.898870 10.50000 0.03153 0.06950 = 0.04602 0.01534 -0.00820 0.00857 AFIX 137 H4BA 2 0.410406 0.621880 0.936638 10.50000 -1.50000 H4BB 2 0.467316 0.647215 0.911880 10.50000 -1.50000 H4BC 2 0.427092 0.509175 0.870932 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C6A 1 0.441126 1.415486 0.803535 10.50000 0.03271 0.04364 = 0.05908 -0.00091 0.01838 -0.01487 AFIX 137 H6AA 2 0.429281 1.395019 0.759751 10.50000 -1.50000 H6AB 2 0.477988 1.400171 0.804869 10.50000 -1.50000 H6AC 2 0.431560 1.564127 0.818506 10.50000 -1.50000 AFIX 0 C4A 1 0.432586 1.272256 0.915706 10.50000 0.05190 0.08578 = 0.04983 0.00541 0.00299 -0.01001 AFIX 137 H4AA 2 0.426812 1.427363 0.928191 10.50000 -1.50000 H4AB 2 0.468485 1.236061 0.920701 10.50000 -1.50000 H4AC 2 0.412350 1.173769 0.942773 10.50000 -1.50000 AFIX 0 HKLF 4 REM 1 in Cmcm #63 REM R1 = 0.0685 for 1455 Fo > 4sig(Fo) and 0.0827 for all 1755 data REM 143 parameters refined using 24 restraints END WGHT 0.0763 102.6598 REM Highest difference peak 3.842, deepest hole -1.191, 1-sigma level 0.243 Q1 1 0.2311 1.0353 0.7500 10.50000 0.05 3.84 Q2 1 0.1586 1.0352 0.7500 10.50000 0.05 3.40 Q3 1 0.3385 0.8671 0.8153 11.00000 0.05 3.05 Q4 1 0.3722 0.8069 0.8453 11.00000 0.05 2.77 Q5 1 0.3353 1.2110 0.8274 11.00000 0.05 2.28 Q6 1 0.3716 1.2807 0.8413 11.00000 0.05 2.05 Q7 1 0.1995 1.1816 0.7500 10.50000 0.05 1.68 Q8 1 0.2657 1.0398 0.7500 10.50000 0.05 1.12 Q9 1 0.3757 1.5485 0.7500 10.50000 0.05 0.97 Q10 1 0.2031 0.8694 0.7500 10.50000 0.05 0.93 Q11 1 0.3646 1.0568 0.8470 11.00000 0.05 0.75 Q12 1 0.2518 0.7862 0.8482 11.00000 0.05 0.72 Q13 1 0.2898 1.0394 0.8459 11.00000 0.05 0.71 Q14 1 0.4532 1.1488 0.7500 10.50000 0.05 0.70 Q15 1 0.3911 0.7627 0.7500 10.50000 0.05 0.60 Q16 1 0.4252 0.9641 0.7500 10.50000 0.05 0.58 Q17 1 0.1531 1.2450 0.7500 10.50000 0.05 0.56 Q18 1 0.2712 0.8679 0.8195 11.00000 0.05 0.55 Q19 1 0.4813 1.2908 0.8471 11.00000 0.05 0.54 Q20 1 0.2509 0.8308 0.7500 10.50000 0.05 0.53 ; _shelx_res_checksum 54460 _solvent_exptl_crystal_recrystallization_method 'Water, acetone' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, 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' '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, y, z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z-1/2' 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_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.19486(3) 1.03670(12) 0.7500 0.0169(3) Uani 1 2 d S T P . . P1 P 0.32399(9) 1.0367(5) 0.84824(11) 0.0282(6) Uani 1 1 d . U . . . O2 O 0.3540(3) 1.2504(15) 0.8350(4) 0.052(2) Uani 1 1 d . U . . . C1 C 0.3172(3) 1.0145(15) 0.9338(4) 0.0208(18) Uani 1 1 d . . . . . O1 O 0.3564(4) 0.8365(18) 0.8291(5) 0.075(3) Uani 1 1 d . U . . . O3A O 0.2783(5) 0.914(2) 0.8185(5) 0.022(3) Uani 0.5 1 d . . P A 1 C3B C 0.2994(7) 1.205(3) 0.9685(8) 0.021(3) Uani 0.5 1 d . . P B 2 H3B H 0.2882 1.3365 0.9475 0.026 Uiso 0.5 1 calc R U P B 2 C2B C 0.2994(7) 0.812(3) 0.9665(7) 0.018(3) Uani 0.5 1 d . . P B 2 H2B H 0.2877 0.6899 0.9418 0.021 Uiso 0.5 1 calc R U P B 2 C5A C 0.4172(6) 1.240(3) 0.8462(8) 0.024(4) Uani 0.5 1 d . . P C 2 H5A H 0.4294 1.0909 0.8320 0.029 Uiso 0.5 1 calc R U P C 2 C2A C 0.3339(7) 0.835(3) 0.9600(7) 0.018(3) Uani 0.5 1 d . . P B 1 H2A H 0.3461 0.7156 0.9346 0.021 Uiso 0.5 1 calc R U P B 1 C3A C 0.3338(7) 1.180(3) 0.9731(8) 0.021(3) Uani 0.5 1 d . . P B 1 H3A H 0.3459 1.3138 0.9542 0.026 Uiso 0.5 1 calc R U P B 1 O3B O 0.2763(5) 1.161(2) 0.8173(5) 0.023(3) Uani 0.5 1 d . . P A 2 C5B C 0.4174(7) 0.847(3) 0.8638(10) 0.029(4) Uani 0.5 1 d . . P D 1 H5B H 0.4172 0.9712 0.8955 0.035 Uiso 0.5 1 calc R U P D 1 C6B C 0.4533(9) 0.909(4) 0.8125(10) 0.045(6) Uani 0.5 1 d . . P D 1 H6BA H 0.4534 0.7937 0.7797 0.067 Uiso 0.5 1 calc R U P D 1 H6BB H 0.4874 0.9246 0.8304 0.067 Uiso 0.5 1 calc R U P D 1 H6BC H 0.4429 1.0514 0.7937 0.067 Uiso 0.5 1 calc R U P D 1 C4B C 0.4318(9) 0.638(5) 0.8989(11) 0.049(6) Uani 0.5 1 d . . P D 1 H4BA H 0.4104 0.6219 0.9366 0.074 Uiso 0.5 1 calc R U P D 1 H4BB H 0.4673 0.6472 0.9119 0.074 Uiso 0.5 1 calc R U P D 1 H4BC H 0.4271 0.5092 0.8709 0.074 Uiso 0.5 1 calc R U P D 1 C6A C 0.4411(8) 1.415(4) 0.8035(12) 0.045(6) Uani 0.5 1 d . . P C 2 H6AA H 0.4293 1.3950 0.7598 0.068 Uiso 0.5 1 calc R U P C 2 H6AB H 0.4780 1.4002 0.8049 0.068 Uiso 0.5 1 calc R U P C 2 H6AC H 0.4316 1.5641 0.8185 0.068 Uiso 0.5 1 calc R U P C 2 C4A C 0.4326(10) 1.272(5) 0.9157(12) 0.063(8) Uani 0.5 1 d . . P C 2 H4AA H 0.4268 1.4274 0.9282 0.094 Uiso 0.5 1 calc R U P C 2 H4AB H 0.4685 1.2361 0.9207 0.094 Uiso 0.5 1 calc R U P C 2 H4AC H 0.4123 1.1738 0.9428 0.094 Uiso 0.5 1 calc R U P C 2 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 0.0231(4) 0.0163(4) 0.0113(4) 0.000 0.000 0.0001(3) P1 0.0241(12) 0.0493(16) 0.0111(10) -0.0092(10) -0.0011(9) -0.0019(11) O2 0.053(2) 0.051(2) 0.050(2) 0.0007(10) 0.0014(10) 0.0019(10) C1 0.025(4) 0.024(5) 0.014(4) -0.005(3) 0.006(3) -0.001(4) O1 0.075(3) 0.074(3) 0.074(3) -0.0012(10) 0.0028(10) -0.0015(10) O3A 0.030(7) 0.026(7) 0.010(5) 0.001(5) -0.008(5) 0.003(5) C3B 0.027(8) 0.019(6) 0.019(5) 0.007(5) 0.002(6) -0.004(6) C2B 0.026(7) 0.017(6) 0.010(5) -0.001(4) -0.001(6) 0.003(6) C5A 0.013(8) 0.032(10) 0.027(9) 0.001(8) -0.006(7) 0.002(7) C2A 0.026(7) 0.017(6) 0.010(5) -0.001(4) -0.001(6) 0.003(6) C3A 0.027(8) 0.019(6) 0.019(5) 0.007(5) 0.002(6) -0.004(6) O3B 0.033(7) 0.022(7) 0.014(5) 0.003(5) -0.003(5) 0.002(5) C5B 0.021(9) 0.028(11) 0.038(10) -0.008(8) -0.004(8) 0.004(8) C6B 0.047(13) 0.062(17) 0.026(10) -0.008(11) 0.006(10) -0.014(12) C4B 0.032(12) 0.070(17) 0.046(13) 0.015(13) -0.008(10) 0.009(12) C6A 0.033(12) 0.044(14) 0.059(15) -0.001(11) 0.018(11) -0.015(10) C4A 0.052(15) 0.09(2) 0.050(15) 0.005(15) 0.003(13) -0.010(15) 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 O3B Ba1 O3B 63.6(5) 10_557 . O3A Ba1 O3A 63.5(5) . 10_557 O3B Ba1 O3B 74.7(3) 10_557 8_546 O3B Ba1 O3B 105.9(3) . 8_546 O3B Ba1 O3B 105.9(3) 10_557 15_545 O3B Ba1 O3B 74.7(3) . 15_545 O3B Ba1 O3B 61.3(5) 8_546 15_545 O3A Ba1 O3A 75.0(3) . 15 O3A Ba1 O3A 106.6(3) 10_557 15 O3A Ba1 O3A 106.6(3) . 8_556 O3A Ba1 O3A 75.0(3) 10_557 8_556 O3A Ba1 O3A 62.4(5) 15 8_556 O3B Ba1 O2 101.8(3) 10_557 8_546 O3B Ba1 O2 151.5(3) . 8_546 O3A Ba1 O2 122.9(3) . 8_546 O3A Ba1 O2 82.6(3) 10_557 8_546 O3B Ba1 O2 45.6(3) 8_546 8_546 O3B Ba1 O2 87.3(3) 15_545 8_546 O3A Ba1 O2 162.0(3) 15 8_546 O3A Ba1 O2 106.8(3) 8_556 8_546 O3B Ba1 O2 151.5(3) 10_557 15_545 O3B Ba1 O2 101.8(3) . 15_545 O3A Ba1 O2 82.6(3) . 15_545 O3A Ba1 O2 122.9(3) 10_557 15_545 O3B Ba1 O2 87.3(3) 8_546 15_545 O3B Ba1 O2 45.6(3) 15_545 15_545 O3A Ba1 O2 106.8(3) 15 15_545 O3A Ba1 O2 162.0(3) 8_556 15_545 O2 Ba1 O2 79.4(3) 8_546 15_545 O3B Ba1 O1 121.5(3) 10_557 15 O3B Ba1 O1 84.1(3) . 15 O3A Ba1 O1 104.6(3) . 15 O3A Ba1 O1 151.2(3) 10_557 15 O3B Ba1 O1 163.7(3) 8_546 15 O3B Ba1 O1 110.8(3) 15_545 15 O3A Ba1 O1 44.9(3) 15 15 O3A Ba1 O1 84.7(3) 8_556 15 O2 Ba1 O1 123.4(3) 8_546 15 O2 Ba1 O1 78.0(3) 15_545 15 O3B Ba1 O1 84.1(3) 10_557 8_556 O3B Ba1 O1 121.5(3) . 8_556 O3A Ba1 O1 151.2(3) . 8_556 O3A Ba1 O1 104.6(3) 10_557 8_556 O3B Ba1 O1 110.8(3) 8_546 8_556 O3B Ba1 O1 163.7(3) 15_545 8_556 O3A Ba1 O1 84.7(3) 15 8_556 O3A Ba1 O1 44.9(3) 8_556 8_556 O2 Ba1 O1 78.0(3) 8_546 8_556 O2 Ba1 O1 123.4(3) 15_545 8_556 O1 Ba1 O1 72.8(4) 15 8_556 O1 P1 O2 108.6(5) . . O1 P1 O3A 87.6(6) . . O2 P1 O3A 136.9(6) . . O1 P1 O3B 134.4(6) . . O2 P1 O3B 86.9(6) . . O1 P1 C1 105.0(5) . . O2 P1 C1 107.0(4) . . O3A P1 C1 106.8(5) . . O3B P1 C1 111.0(5) . . O1 P1 Ba1 44.5(4) . 15_545 O2 P1 Ba1 130.7(3) . 15_545 O3A P1 Ba1 43.8(5) . 15_545 O3B P1 Ba1 92.6(4) . 15_545 C1 P1 Ba1 118.9(3) . 15_545 O1 P1 Ba1 124.7(4) . 15 O2 P1 Ba1 44.4(3) . 15 O3A P1 Ba1 93.2(5) . 15 O3B P1 Ba1 44.4(4) . 15 C1 P1 Ba1 127.1(3) . 15 Ba1 P1 Ba1 109.46(6) 15_545 15 P1 O2 C5A 117.2(9) . . P1 O2 Ba1 113.0(4) . 15 C5A O2 Ba1 124.6(8) . 15 C2A C1 C3A 104.1(12) . . C3B C1 C2B 108.5(10) . . C2A C1 P1 116.8(9) . . C3A C1 P1 120.9(9) . . C3B C1 P1 118.5(9) . . C2B C1 P1 123.6(8) . . P1 O1 C5B 112.0(9) . . P1 O1 Ba1 112.9(5) . 15_545 C5B O1 Ba1 135.1(8) . 15_545 P1 O3A Ba1 135.5(7) . . P1 O3A Ba1 113.5(6) . 15_545 Ba1 O3A Ba1 98.9(4) . 15_545 C2B C3B C1 116.4(15) 3_577 . C2B C3B H3B 121.8 3_577 . C1 C3B H3B 121.8 . . C3B C2B C1 121.8(15) 3_577 . C3B C2B H2B 119.1 3_577 . C1 C2B H2B 119.1 . . C6A C5A C4A 111.4(19) . . C6A C5A O2 107.8(14) . . C4A C5A O2 113.1(15) . . C6A C5A H5A 108.1 . . C4A C5A H5A 108.1 . . O2 C5A H5A 108.1 . . C1 C2A C3A 118.7(14) . 3_577 C1 C2A H2A 120.7 . . C3A C2A H2A 120.7 3_577 . C1 C3A C2A 123.7(15) . 3_577 C1 C3A H3A 118.2 . . C2A C3A H3A 118.2 3_577 . P1 O3B Ba1 135.8(6) . . P1 O3B Ba1 111.7(6) . 15 Ba1 O3B Ba1 100.3(4) . 15 C6B C5B C4B 113.8(18) . . C6B C5B O1 107.0(15) . . C4B C5B O1 113.8(15) . . C6B C5B H5B 107.3 . . C4B C5B H5B 107.3 . . O1 C5B H5B 107.3 . . C5B C6B H6BA 109.5 . . C5B C6B H6BB 109.5 . . H6BA C6B H6BB 109.5 . . C5B C6B H6BC 109.5 . . H6BA C6B H6BC 109.5 . . H6BB C6B H6BC 109.5 . . C5B C4B H4BA 109.5 . . C5B C4B H4BB 109.5 . . H4BA C4B H4BB 109.5 . . C5B C4B H4BC 109.5 . . H4BA C4B H4BC 109.5 . . H4BB C4B H4BC 109.5 . . C5A C6A H6AA 109.5 . . C5A C6A H6AB 109.5 . . H6AA C6A H6AB 109.5 . . C5A C6A H6AC 109.5 . . H6AA C6A H6AC 109.5 . . H6AB C6A H6AC 109.5 . . C5A C4A H4AA 109.5 . . C5A C4A H4AB 109.5 . . H4AA C4A H4AB 109.5 . . C5A C4A H4AC 109.5 . . H4AA C4A H4AC 109.5 . . H4AB C4A H4AC 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ba1 O3B 2.682(12) 10_557 Ba1 O3B 2.682(12) . Ba1 O3A 2.736(12) . Ba1 O3A 2.736(12) 10_557 Ba1 O3B 2.772(12) 8_546 Ba1 O3B 2.772(12) 15_545 Ba1 O3A 2.776(12) 15 Ba1 O3A 2.776(12) 8_556 Ba1 O2 2.798(9) 8_546 Ba1 O2 2.798(9) 15_545 Ba1 O1 2.802(11) 15 Ba1 O1 2.802(11) 8_556 P1 O1 1.531(11) . P1 O2 1.536(9) . P1 O3A 1.549(12) . P1 O3B 1.604(12) . P1 C1 1.813(9) . P1 Ba1 3.679(3) 15_545 P1 Ba1 3.679(3) 15 O2 C5A 1.687(18) . O2 Ba1 2.798(8) 15 C1 C2A 1.288(19) . C1 C3A 1.37(2) . C1 C3B 1.44(2) . C1 C2B 1.475(19) . O1 C5B 1.77(2) . O1 Ba1 2.802(11) 15_545 O3A Ba1 2.776(12) 15_545 C3B C2B 1.37(2) 3_577 C3B H3B 0.9500 . C2B C3B 1.37(2) 3_577 C2B H2B 0.9500 . C5A C6A 1.52(3) . C5A C4A 1.53(3) . C5A H5A 1.0000 . C2A C3A 1.41(2) 3_577 C2A H2A 0.9500 . C3A C2A 1.41(2) 3_577 C3A H3A 0.9500 . O3B Ba1 2.772(12) 15 C5B C6B 1.49(3) . C5B C4B 1.50(3) . C5B H5B 1.0000 . C6B H6BA 0.9800 . C6B H6BB 0.9800 . C6B H6BC 0.9800 . C4B H4BA 0.9800 . C4B H4BB 0.9800 . C4B H4BC 0.9800 . C6A H6AA 0.9800 . C6A H6AB 0.9800 . C6A H6AC 0.9800 . C4A H4AA 0.9800 . C4A H4AB 0.9800 . C4A H4AC 0.9800 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 O1 P1 O2 C5A -34.8(10) . . O3B P1 O2 C5A -170.9(10) . . C1 P1 O2 C5A 78.1(9) . . Ba1 P1 O2 C5A -80.2(9) 15_545 . Ba1 P1 O2 C5A -155.8(10) 15 . O1 P1 O2 Ba1 121.0(5) . 15 O3A P1 O2 Ba1 13.9(10) . 15 O3B P1 O2 Ba1 -15.1(5) . 15 C1 P1 O2 Ba1 -126.1(4) . 15 Ba1 P1 O2 Ba1 75.6(5) 15_545 15 O1 P1 C1 C2A -7.9(12) . . O2 P1 C1 C2A -123.2(11) . . O3A P1 C1 C2A 84.1(12) . . Ba1 P1 C1 C2A 38.1(11) 15_545 . Ba1 P1 C1 C2A -168.4(10) 15 . O1 P1 C1 C3A 120.3(12) . . O2 P1 C1 C3A 5.0(12) . . O3A P1 C1 C3A -147.7(12) . . Ba1 P1 C1 C3A 166.3(10) 15_545 . Ba1 P1 C1 C3A -40.1(12) 15 . O1 P1 C1 C3B 164.9(10) . . O2 P1 C1 C3B 49.6(11) . . O3B P1 C1 C3B -43.6(11) . . Ba1 P1 C1 C3B -149.1(9) 15_545 . Ba1 P1 C1 C3B 4.5(11) 15 . O1 P1 C1 C2B -52.4(11) . . O2 P1 C1 C2B -167.7(10) . . O3B P1 C1 C2B 99.1(11) . . Ba1 P1 C1 C2B -6.4(11) 15_545 . Ba1 P1 C1 C2B 147.2(9) 15 . O2 P1 O1 C5B 51.6(10) . . O3A P1 O1 C5B -169.3(10) . . C1 P1 O1 C5B -62.5(10) . . Ba1 P1 O1 C5B -178.7(12) 15_545 . Ba1 P1 O1 C5B 98.5(9) 15 . O2 P1 O1 Ba1 -129.7(5) . 15_545 O3A P1 O1 Ba1 9.5(6) . 15_545 O3B P1 O1 Ba1 -25.3(10) . 15_545 C1 P1 O1 Ba1 116.2(5) . 15_545 Ba1 P1 O1 Ba1 -82.8(5) 15 15_545 O1 P1 O3A Ba1 -142.6(9) . . O2 P1 O3A Ba1 -27.7(14) . . C1 P1 O3A Ba1 112.4(8) . . Ba1 P1 O3A Ba1 -133.0(12) 15_545 . Ba1 P1 O3A Ba1 -18.0(8) 15 . O1 P1 O3A Ba1 -9.6(6) . 15_545 O2 P1 O3A Ba1 105.3(8) . 15_545 C1 P1 O3A Ba1 -114.6(5) . 15_545 Ba1 P1 O3A Ba1 115.0(4) 15 15_545 C2B C1 C3B C2B 38.2(16) . 3_577 P1 C1 C3B C2B -174.0(13) . 3_577 C3B C1 C2B C3B -40.5(17) . 3_577 P1 C1 C2B C3B 173.7(13) . 3_577 P1 O2 C5A C6A 154.0(12) . . Ba1 O2 C5A C6A 1.3(18) 15 . P1 O2 C5A C4A -82.3(19) . . Ba1 O2 C5A C4A 125.0(16) 15 . C3A C1 C2A C3A 38.1(17) . 3_577 P1 C1 C2A C3A 174.1(13) . 3_577 C2A C1 C3A C2A -40.2(18) . 3_577 P1 C1 C3A C2A -173.9(14) . 3_577 O1 P1 O3B Ba1 35.1(13) . . O2 P1 O3B Ba1 148.3(9) . . C1 P1 O3B Ba1 -104.8(8) . . Ba1 P1 O3B Ba1 17.7(8) 15_545 . Ba1 P1 O3B Ba1 133.2(11) 15 . O1 P1 O3B Ba1 -98.0(8) . 15 O2 P1 O3B Ba1 15.1(5) . 15 C1 P1 O3B Ba1 122.1(5) . 15 Ba1 P1 O3B Ba1 -115.5(4) 15_545 15 P1 O1 C5B C6B -105.8(15) . . Ba1 O1 C5B C6B 75.8(18) 15_545 . P1 O1 C5B C4B 127.6(15) . . Ba1 O1 C5B C4B -51(2) 15_545 .