#------------------------------------------------------------------------------
#$Date: 2021-03-02 10:28:46 +0200 (Tue, 02 Mar 2021) $
#$Revision: 262351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560744.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_1560744
loop_
_publ_author_name
'Elias Jesu Packiam, D.'
'Vidyasagar, Kanamaluru'
_publ_section_title
;
 Hydrothermal syntheses and characterization of phenyl- and
 benzyl-phosphonates and ethylene- and propylene-diphosphonates of
 cobalt(II), ACo(O3PR)2·xH2O and ACo(O3P-R-PO3)·2H2O (A =
 Ca, Sr, Ba; R = Ph, CH2Ph, -CH2CH2-, -CH2CH2CH2-)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              115
_journal_page_last               122
_journal_paper_doi               10.1016/j.jssc.2018.08.031
_journal_volume                  268
_journal_year                    2018
_chemical_formula_moiety         'C14 H18 Ba Co O8 P2'
_chemical_formula_sum            'C14 H18 Ba Co O8 P2'
_chemical_formula_weight         572.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.9034(14)
_cell_length_b                   15.9541(6)
_cell_length_c                   8.2978(3)
_cell_measurement_reflns_used    2287
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.72
_cell_volume                     3958.7(3)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16420
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.447
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATELET
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0735
_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/[σ²(Fo²)+91.2466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2431
_reflns_number_total             3485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           PCOD_5
_cod_database_code               1560744
_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   0.661
_shelx_estimated_absorpt_t_max   0.864
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -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 0.27615(3) 0.49970(5) 0.20396(8) 0.0230(2) Uani 1 1 d . . . . .
Co1 Co 0.2500 0.2500 0.0644(3) 0.0175(5) Uani 1 2 d S T P . .
Co2 Co 0.2500 0.7500 0.3424(3) 0.0157(5) Uani 1 2 d S T P . .
P1 P 0.19656(12) 0.35846(19) 0.3241(4) 0.0185(7) Uani 1 1 d . . . . .
P2 P 0.19637(12) 0.64113(19) 0.0838(4) 0.0173(7) Uani 1 1 d . . . . .
O1 O 0.2287(3) 0.3481(5) 0.1819(10) 0.029(2) Uani 1 1 d . . . . .
O2 O 0.1976(3) 0.2825(5) 0.4375(10) 0.028(2) Uani 1 1 d . . . . .
O3 O 0.2071(3) 0.4408(5) 0.4064(10) 0.033(3) Uani 1 1 d . . . . .
O4 O 0.2291(3) 0.6519(5) 0.2260(10) 0.025(2) Uani 1 1 d . . . . .
O5 O 0.1976(3) 0.7173(5) 0.9710(10) 0.025(2) Uani 1 1 d . . . . .
O6 O 0.2066(3) 0.5587(5) 0.0019(10) 0.025(2) Uani 1 1 d . . . . .
O7W O 0.3358(4) 0.6301(7) 0.1195(15) 0.058(3) Uani 1 1 d . . . . .
O8W O 0.3355(4) 0.3694(7) 0.2948(17) 0.068(4) Uani 1 1 d . . . . .
C1 C 0.1416(5) 0.3617(10) 0.2392(17) 0.036(3) Uani 1 1 d D U . . .
H1A H 0.1395 0.4127 0.1760 0.043 Uiso 1 1 calc R U . A 1
H1B H 0.1392 0.3152 0.1643 0.043 Uiso 1 1 calc R U . A 1
C2A C 0.1005(8) 0.3586(15) 0.349(4) 0.038(5) Uani 0.536(16) 1 d D U P B 1
C3A C 0.0834(14) 0.2843(18) 0.413(6) 0.044(5) Uani 0.536(16) 1 d D U P B 1
C4A C 0.0449(11) 0.2848(18) 0.510(5) 0.055(6) Uani 0.536(16) 1 d D U P B 1
C5A C 0.0257(11) 0.3624(16) 0.548(4) 0.058(6) Uani 0.536(16) 1 d D U P B 1
C6A C 0.0425(10) 0.4351(18) 0.475(4) 0.059(5) Uani 0.536(16) 1 d D U P B 1
C7A C 0.0800(9) 0.4365(16) 0.373(4) 0.050(5) Uani 0.536(16) 1 d D U P B 1
C2B C 0.1095(10) 0.375(2) 0.381(4) 0.040(5) Uani 0.464(16) 1 d D U P B 2
C3B C 0.0832(16) 0.307(2) 0.428(6) 0.043(6) Uani 0.464(16) 1 d D U P B 2
C4B C 0.0505(13) 0.313(2) 0.549(5) 0.053(6) Uani 0.464(16) 1 d D U P B 2
C5B C 0.0452(12) 0.388(2) 0.637(5) 0.060(6) Uani 0.464(16) 1 d D U P B 2
C6B C 0.0758(11) 0.452(2) 0.605(4) 0.057(6) Uani 0.464(16) 1 d D U P B 2
C7B C 0.1061(11) 0.4478(19) 0.477(4) 0.049(5) Uani 0.464(16) 1 d D U P B 2
C8 C 0.1410(5) 0.6397(9) 0.1667(19) 0.038(4) Uani 1 1 d . U . . .
H8A H 0.1387 0.5930 0.2412 0.045 Uiso 1 1 calc R U . . .
H8B H 0.1365 0.6907 0.2281 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1049(5) 0.6325(9) 0.048(2) 0.046(4) Uani 1 1 d . U . . .
C10 C 0.0874(6) 0.6983(11) 0.9586(19) 0.047(4) Uani 1 1 d . U . . .
C11A C 0.053(2) 0.684(4) 0.863(6) 0.056(6) Uani 0.490(16) 1 d . U P C 3
C12A C 0.0262(13) 0.619(3) 0.887(5) 0.064(6) Uani 0.490(16) 1 d . U P C 3
C13A C 0.0347(13) 0.557(3) 0.994(5) 0.068(7) Uani 0.490(16) 1 d . U P C 3
C14A C 0.0755(11) 0.563(2) 0.090(5) 0.051(8) Uani 0.490(16) 1 d . U P C 3
C11B C 0.057(2) 0.699(4) 0.822(6) 0.059(6) Uani 0.510(16) 1 d . U P C 4
C12B C 0.0460(13) 0.616(3) 0.756(5) 0.065(6) Uani 0.510(16) 1 d . U P C 4
C13B C 0.0697(13) 0.545(2) 0.820(5) 0.066(6) Uani 0.510(16) 1 d . U P C 4
C14B C 0.0999(13) 0.550(2) 0.953(5) 0.063(8) Uani 0.510(16) 1 d . U P C 4
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'
Co Co 0.3494 0.9721 '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
O3 Ba1 O6 158.2(3) 7_655 7_656
O3 Ba1 O1 74.5(3) 7_655 .
O6 Ba1 O1 117.2(3) 7_656 .
O3 Ba1 O4 117.0(3) 7_655 .
O6 Ba1 O4 74.6(3) 7_656 .
O1 Ba1 O4 119.7(2) . .
O3 Ba1 O3 124.5(3) 7_655 .
O6 Ba1 O3 73.1(2) 7_656 .
O1 Ba1 O3 51.9(2) . .
O4 Ba1 O3 83.3(3) . .
O3 Ba1 O7W 84.9(3) 7_655 .
O6 Ba1 O7W 81.4(3) 7_656 .
O1 Ba1 O7W 159.3(3) . .
O4 Ba1 O7W 72.3(3) . .
O3 Ba1 O7W 148.6(3) . .
O3 Ba1 O6 73.1(3) 7_655 .
O6 Ba1 O6 124.6(3) 7_656 .
O1 Ba1 O6 82.9(3) . .
O4 Ba1 O6 52.0(2) . .
O3 Ba1 O6 85.7(3) . .
O7W Ba1 O6 94.1(3) . .
O3 Ba1 O8W 82.6(4) 7_655 .
O6 Ba1 O8W 83.8(4) 7_656 .
O1 Ba1 O8W 72.7(3) . .
O4 Ba1 O8W 158.3(3) . .
O3 Ba1 O8W 93.2(3) . .
O7W Ba1 O8W 102.1(3) . .
O6 Ba1 O8W 149.4(3) . .
O3 Ba1 P1 99.6(2) 7_655 .
O6 Ba1 P1 95.49(19) 7_656 .
O1 Ba1 P1 26.12(18) . .
O4 Ba1 P1 101.63(19) . .
O3 Ba1 P1 25.82(17) . .
O7W Ba1 P1 173.7(2) . .
O6 Ba1 P1 83.14(19) . .
O8W Ba1 P1 82.8(2) . .
O3 Ba1 P2 95.3(2) 7_655 .
O6 Ba1 P2 99.8(2) 7_656 .
O1 Ba1 P2 101.3(2) . .
O4 Ba1 P2 26.29(18) . .
O3 Ba1 P2 83.3(2) . .
O7W Ba1 P2 83.3(2) . .
O6 Ba1 P2 25.73(17) . .
O8W Ba1 P2 173.9(3) . .
P1 Ba1 P2 91.95(7) . .
O3 Ba1 Ba1 157.7(2) 7_655 7_656
O6 Ba1 Ba1 37.73(18) 7_656 7_656
O1 Ba1 Ba1 83.28(17) . 7_656
O4 Ba1 Ba1 76.27(18) . 7_656
O3 Ba1 Ba1 35.42(18) . 7_656
O7W Ba1 Ba1 117.0(3) . 7_656
O6 Ba1 Ba1 107.15(18) . 7_656
O8W Ba1 Ba1 88.4(3) . 7_656
P1 Ba1 Ba1 58.85(5) . 7_656
P2 Ba1 Ba1 91.52(6) . 7_656
O3 Ba1 Ba1 37.5(2) 7_655 7_655
O6 Ba1 Ba1 157.80(18) 7_656 7_655
O1 Ba1 Ba1 76.17(18) . 7_655
O4 Ba1 Ba1 83.37(17) . 7_655
O3 Ba1 Ba1 107.4(2) . 7_655
O7W Ba1 Ba1 89.5(3) . 7_655
O6 Ba1 Ba1 35.62(17) . 7_655
O8W Ba1 Ba1 118.0(3) . 7_655
P1 Ba1 Ba1 91.55(6) . 7_655
P2 Ba1 Ba1 58.87(5) . 7_655
Ba1 Ba1 Ba1 138.69(4) 7_656 7_655
O1 Co1 O1 120.0(5) . 2
O1 Co1 O2 102.7(4) . 8_565
O1 Co1 O2 108.5(4) 2 8_565
O1 Co1 O2 108.5(4) . 7_655
O1 Co1 O2 102.7(4) 2 7_655
O2 Co1 O2 114.9(6) 8_565 7_655
O4 Co2 O4 120.4(5) 2_565 .
O4 Co2 O5 103.2(4) 2_565 7_655
O4 Co2 O5 108.2(4) . 7_655
O4 Co2 O5 108.2(4) 2_565 8_575
O4 Co2 O5 103.2(4) . 8_575
O5 Co2 O5 114.2(5) 7_655 8_575
O3 P1 O1 108.1(5) . .
O3 P1 O2 113.9(5) . .
O1 P1 O2 112.0(5) . .
O3 P1 C1 110.1(7) . .
O1 P1 C1 106.1(6) . .
O2 P1 C1 106.4(6) . .
O3 P1 Ba1 54.3(4) . .
O1 P1 Ba1 53.8(3) . .
O2 P1 Ba1 133.1(4) . .
C1 P1 Ba1 120.3(5) . .
O6 P2 O5 114.2(5) . 1_554
O6 P2 O4 108.2(5) . .
O5 P2 O4 111.3(5) 1_554 .
O6 P2 C8 110.4(6) . .
O5 P2 C8 105.5(6) 1_554 .
O4 P2 C8 107.1(6) . .
O6 P2 Ba1 54.4(3) . .
O5 P2 Ba1 132.9(4) 1_554 .
O4 P2 Ba1 53.8(3) . .
C8 P2 Ba1 121.5(5) . .
P1 O1 Co1 132.5(5) . .
P1 O1 Ba1 100.0(4) . .
Co1 O1 Ba1 124.0(4) . .
P1 O2 Co1 123.7(5) . 7_656
P1 O3 Ba1 139.1(5) . 7_656
P1 O3 Ba1 99.9(4) . .
Ba1 O3 Ba1 107.1(3) 7_656 .
P2 O4 Co2 132.4(5) . .
P2 O4 Ba1 99.9(4) . .
Co2 O4 Ba1 124.6(4) . .
P2 O5 Co2 124.1(5) 1_556 7_656
P2 O6 Ba1 139.0(5) . 7_655
P2 O6 Ba1 99.9(4) . .
Ba1 O6 Ba1 106.7(3) 7_655 .
C2A C1 P1 120.2(16) . .
C2B C1 P1 106.1(17) . .
C2A C1 H1A 107.3 . .
P1 C1 H1A 107.3 . .
C2A C1 H1B 107.3 . .
P1 C1 H1B 107.3 . .
H1A C1 H1B 106.9 . .
C3A C2A C7A 122(2) . .
C3A C2A C1 123(2) . .
C7A C2A C1 114.2(18) . .
C2A C3A C4A 121(3) . .
C5A C4A C3A 118(3) . .
C4A C5A C6A 119(3) . .
C5A C6A C7A 124(3) . .
C2A C7A C6A 115(2) . .
C3B C2B C7B 116(2) . .
C3B C2B C1 117(2) . .
C7B C2B C1 127(2) . .
C4B C3B C2B 122(3) . .
C5B C4B C3B 121(3) . .
C4B C5B C6B 117(3) . .
C5B C6B C7B 122(3) . .
C6B C7B C2B 121(3) . .
C9 C8 P2 115.0(11) . .
C9 C8 H8A 108.5 . .
P2 C8 H8A 108.5 . .
C9 C8 H8B 108.5 . .
P2 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
C10 C9 C14A 118.2(18) 1_554 .
C10 C9 C8 125.4(14) 1_554 .
C14A C9 C8 110.2(19) . .
C10 C9 C14B 109.5(19) 1_554 1_554
C8 C9 C14B 118.9(18) . 1_554
C11A C10 C9 119(3) . 1_556
C9 C10 C11B 131(3) 1_556 .
C10 C11A C12A 121(4) . .
C11A C12A C13A 124(4) . .
C12A C13A C14A 118(4) . 1_556
C9 C14A C13A 115(3) . 1_554
C12B C11B C10 115(4) . .
C13B C12B C11B 118(4) . .
C14B C13B C12B 123(4) . .
C13B C14B C9 120(3) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O3 2.688(9) 7_655
Ba1 O6 2.695(8) 7_656
Ba1 O1 2.809(9) .
Ba1 O4 2.812(9) .
Ba1 O3 2.823(9) .
Ba1 O7W 2.828(11) .
Ba1 O6 2.832(9) .
Ba1 O8W 2.834(11) .
Ba1 P1 3.426(3) .
Ba1 P2 3.432(3) .
Ba1 Ba1 4.4339(6) 7_656
Ba1 Ba1 4.4340(6) 7_655
Co1 O1 1.951(8) .
Co1 O1 1.951(8) 2
Co1 O2 1.958(9) 8_565
Co1 O2 1.958(9) 7_655
Co2 O4 1.942(8) 2_565
Co2 O4 1.942(8) .
Co2 O5 1.966(9) 7_655
Co2 O5 1.966(9) 8_575
P1 O3 1.515(9) .
P1 O1 1.532(9) .
P1 O2 1.535(9) .
P1 C1 1.789(15) .
P2 O6 1.512(8) .
P2 O5 1.534(8) 1_554
P2 O4 1.543(9) .
P2 C8 1.794(15) .
O2 Co1 1.958(9) 7_656
O3 Ba1 2.688(9) 7_656
O5 P2 1.534(8) 1_556
O5 Co2 1.966(9) 7_656
O6 Ba1 2.695(8) 7_655
C1 C2A 1.53(2) .
C1 C2B 1.53(2) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2A C3A 1.398(10) .
C2A C7A 1.401(10) .
C3A C4A 1.403(10) .
C4A C5A 1.402(10) .
C5A C6A 1.402(10) .
C6A C7A 1.404(10) .
C2B C3B 1.403(10) .
C2B C7B 1.405(10) .
C3B C4B 1.402(10) .
C4B C5B 1.400(10) .
C5B C6B 1.401(10) .
C6B C7B 1.401(10) .
C8 C9 1.46(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.39(2) 1_554
C9 C14A 1.45(4) .
C9 C14B 1.54(4) 1_554
C10 C11A 1.32(7) .
C10 C9 1.39(2) 1_556
C10 C11B 1.46(6) .
C11A C12A 1.33(7) .
C12A C13A 1.35(5) .
C13A C14A 1.46(5) 1_556
C14A C13A 1.46(5) 1_554
C11B C12B 1.46(7) .
C12B C13B 1.44(5) .
C13B C14B 1.43(5) .
C14B C9 1.54(4) 1_556
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 P1 O1 Co1 156.9(8) . . . .
O2 P1 O1 Co1 30.7(10) . . . .
C1 P1 O1 Co1 -85.0(9) . . . .
Ba1 P1 O1 Co1 158.9(10) . . . .
O3 P1 O1 Ba1 -2.0(6) . . . .
O2 P1 O1 Ba1 -128.2(4) . . . .
C1 P1 O1 Ba1 116.1(6) . . . .
O3 P1 O2 Co1 -57.9(8) . . . 7_656
O1 P1 O2 Co1 65.1(7) . . . 7_656
C1 P1 O2 Co1 -179.4(7) . . . 7_656
Ba1 P1 O2 Co1 4.6(9) . . . 7_656
O1 P1 O3 Ba1 -129.2(8) . . . 7_656
O2 P1 O3 Ba1 -4.1(11) . . . 7_656
C1 P1 O3 Ba1 115.3(9) . . . 7_656
Ba1 P1 O3 Ba1 -131.2(10) . . . 7_656
O1 P1 O3 Ba1 2.0(6) . . . .
O2 P1 O3 Ba1 127.1(5) . . . .
C1 P1 O3 Ba1 -113.5(6) . . . .
O6 P2 O4 Co2 157.7(7) . . . .
O5 P2 O4 Co2 31.5(9) 1_554 . . .
C8 P2 O4 Co2 -83.4(9) . . . .
Ba1 P2 O4 Co2 159.8(9) . . . .
O6 P2 O4 Ba1 -2.1(5) . . . .
O5 P2 O4 Ba1 -128.4(4) 1_554 . . .
C8 P2 O4 Ba1 116.8(6) . . . .
O5 P2 O6 Ba1 -3.5(10) 1_554 . . 7_655
O4 P2 O6 Ba1 -127.9(7) . . . 7_655
C8 P2 O6 Ba1 115.1(8) . . . 7_655
Ba1 P2 O6 Ba1 -130.1(9) . . . 7_655
O5 P2 O6 Ba1 126.6(5) 1_554 . . .
O4 P2 O6 Ba1 2.1(5) . . . .
C8 P2 O6 Ba1 -114.8(6) . . . .
O3 P1 C1 C2A -72.4(15) . . . .
O1 P1 C1 C2A 170.9(14) . . . .
O2 P1 C1 C2A 51.5(16) . . . .
Ba1 P1 C1 C2A -132.0(13) . . . .
O3 P1 C1 C2B -61.1(16) . . . .
O1 P1 C1 C2B -177.9(14) . . . .
O2 P1 C1 C2B 62.7(16) . . . .
Ba1 P1 C1 C2B -120.7(14) . . . .
P1 C1 C2A C3A -81(4) . . . .
P1 C1 C2A C7A 102(3) . . . .
C7A C2A C3A C4A -1(7) . . . .
C1 C2A C3A C4A -178(4) . . . .
C2A C3A C4A C5A -4(7) . . . .
C3A C4A C5A C6A 7(6) . . . .
C4A C5A C6A C7A -5(6) . . . .
C3A C2A C7A C6A 3(5) . . . .
C1 C2A C7A C6A -179(3) . . . .
C5A C6A C7A C2A 0(5) . . . .
P1 C1 C2B C3B -107(4) . . . .
P1 C1 C2B C7B 67(4) . . . .
C7B C2B C3B C4B 9(7) . . . .
C1 C2B C3B C4B -176(4) . . . .
C2B C3B C4B C5B -5(8) . . . .
C3B C4B C5B C6B -4(7) . . . .
C4B C5B C6B C7B 9(6) . . . .
C5B C6B C7B C2B -5(6) . . . .
C3B C2B C7B C6B -4(6) . . . .
C1 C2B C7B C6B -179(3) . . . .
O6 P2 C8 C9 -64.3(12) . . . .
O5 P2 C8 C9 59.5(12) 1_554 . . .
O4 P2 C8 C9 178.1(10) . . . .
Ba1 P2 C8 C9 -124.2(10) . . . .
P2 C8 C9 C10 -81.4(19) . . . 1_554
P2 C8 C9 C14A 127.3(19) . . . .
P2 C8 C9 C14B 68(2) . . . 1_554
C9 C10 C11A C12A 21(7) 1_556 . . .
C10 C11A C12A C13A -8(9) . . . .
C11A C12A C13A C14A 1(7) . . . 1_556
C10 C9 C14A C13A 18(4) 1_554 . . 1_554
C8 C9 C14A C13A 172(3) . . . 1_554
C9 C10 C11B C12B -8(6) 1_556 . . .
C10 C11B C12B C13B -6(6) . . . .
C11B C12B C13B C14B 6(6) . . . .
C12B C13B C14B C9 6(6) . . . 1_556
