#------------------------------------------------------------------------------
#$Date: 2021-02-17 12:28:13 +0200 (Wed, 17 Feb 2021) $
#$Revision: 262034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560451.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_1560451
loop_
_publ_author_name
'Melánová, Klára'
'Beneš, Ludvík'
'Zima, Vítězslav'
'Svoboda, Jan'
'R°užička, Aleš'
_publ_section_title
;
 Intercalation of alcohols into barium phenylphosphonate: Influence of the
 number and position of functional groups in the guests on their
 arrangement in the intercalates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              211
_journal_page_last               216
_journal_paper_doi               10.1016/j.jssc.2017.04.030
_journal_volume                  251
_journal_year                    2017
_chemical_formula_moiety         'C30 H46 Ba4 O19 P4'
_chemical_formula_sum            'C30 H46 Ba4 O19 P4'
_chemical_formula_weight         1383.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 131.273(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9280(18)
_cell_length_b                   9.1121(7)
_cell_length_c                   29.510(2)
_cell_measurement_reflns_used    33501
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     4431.6(8)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            33435
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.820
_diffrn_reflns_theta_min         1.836
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.722
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_description       plate
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.451
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9321
_refine_ls_number_restraints     842
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0481
_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)+(0.0553P)²+37.1803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5597
_reflns_number_total             9321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2017-251-211.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560451
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.37369(2) 0.49963(5) 0.17206(2) 0.01013(12) Uani 1 1 d . U . . .
Ba2 Ba 0.37540(3) 0.00074(5) 0.18162(2) 0.01021(12) Uani 1 1 d . U . . .
Ba3 Ba 0.12405(2) 0.49233(5) 0.08177(2) 0.01013(12) Uani 1 1 d . U . . .
Ba4 Ba 0.12256(2) -0.00348(5) 0.08451(2) 0.01044(12) Uani 1 1 d . U . . .
P7 P 0.19692(12) 0.2384(2) 0.04438(9) 0.0118(4) Uani 1 1 d . U . . .
P8 P 0.30857(12) -0.2650(2) 0.21937(9) 0.0114(4) Uani 1 1 d . U . . .
P12 P 0.44583(12) 0.2650(2) 0.28531(9) 0.0105(4) Uani 1 1 d . U . . .
O32 O 0.2000(4) 0.2531(6) 0.1641(3) 0.0186(12) Uani 1 1 d D U . . .
O34 O 0.3605(3) 0.2583(5) 0.2237(2) 0.0132(11) Uani 1 1 d . U . . .
O37 O 0.3914(3) -0.2578(5) 0.2368(2) 0.0137(11) Uani 1 1 d . U . . .
O41 O 0.2614(3) -0.3959(5) 0.1787(2) 0.0150(11) Uani 1 1 d . U . . .
O53 O 0.2379(3) 0.3820(5) 0.0774(2) 0.0144(11) Uani 1 1 d . U . . .
O57 O 0.3018(3) -0.2397(6) 0.0959(3) 0.0194(12) Uani 1 1 d D U . . .
O59 O 0.4884(3) 0.1185(5) 0.2989(2) 0.0134(11) Uani 1 1 d . U . . .
O64 O 0.1090(3) 0.2405(5) 0.0186(2) 0.0138(11) Uani 1 1 d . U . . .
P65 P 0.06977(12) -0.2462(2) -0.02118(9) 0.0111(4) Uani 1 1 d . U . . .
O71 O 0.2402(3) 0.1032(6) 0.0836(2) 0.0152(11) Uani 1 1 d . U . . .
O74 O 0.2646(3) -0.1175(5) 0.1919(2) 0.0120(11) Uani 1 1 d . U . . .
O81 O 0.4477(4) 0.2329(6) 0.1657(3) 0.0169(12) Uani 1 1 d D U . . .
O76 O 0.0429(3) -0.2518(6) 0.0841(3) 0.0179(12) Uani 1 1 d D U . . .
O80 O 0.0196(3) -0.1155(6) -0.0322(3) 0.0162(11) Uani 1 1 d . U . . .
O78 O 0.0251(3) -0.3940(5) -0.0394(2) 0.0147(11) Uani 1 1 d . U . . .
C84 C 0.3772(6) -0.1986(10) 0.3365(4) 0.0243(18) Uani 1 1 d . U . . .
H84 H 0.4071 -0.1260 0.3352 0.029 Uiso 1 1 calc R U . . .
C86 C 0.1530(6) -0.3160(10) -0.0592(4) 0.0253(19) Uani 1 1 d . U . . .
H86 H 0.1734 -0.3970 -0.0325 0.030 Uiso 1 1 calc R U . . .
C85 C 0.3870(6) -0.2123(12) 0.3880(4) 0.034(2) Uani 1 1 d . U . . .
H85 H 0.4228 -0.1490 0.4215 0.041 Uiso 1 1 calc R U . . .
C90 C 0.1441(6) 0.2989(9) -0.0694(4) 0.0231(18) Uani 1 1 d . U . . .
H90 H 0.0996 0.3481 -0.0775 0.028 Uiso 1 1 calc R U . . .
C87 C 0.0997(5) -0.2212(8) -0.0652(4) 0.0152(11) Uani 1 1 d . U . . .
C89 C 0.2000(5) 0.2274(9) -0.0149(4) 0.0182(16) Uani 1 1 d . U . . .
C88 C 0.1777(6) -0.2954(12) -0.0919(5) 0.035(2) Uani 1 1 d . U . . .
H88 H 0.2162 -0.3596 -0.0865 0.042 Uiso 1 1 calc R U . . .
C83 C 0.3247(5) -0.2891(9) 0.2873(4) 0.0152(11) Uani 1 1 d . U . . .
C96 C 0.3865(5) 0.2046(9) 0.3426(4) 0.0202(18) Uani 1 1 d . U . . .
H96 H 0.3499 0.1399 0.3098 0.024 Uiso 1 1 calc R U . . .
C95 C 0.3857(6) 0.2140(11) 0.3887(4) 0.031(2) Uani 1 1 d . U . . .
H95 H 0.3485 0.1557 0.3872 0.037 Uiso 1 1 calc R U . . .
C91 C 0.4397(5) 0.2883(8) 0.3432(4) 0.0151(15) Uani 1 1 d . U . . .
C106 C 0.1515(6) 0.3002(11) -0.1124(5) 0.032(2) Uani 1 1 d . U . . .
H106 H 0.1137 0.3534 -0.1488 0.039 Uiso 1 1 calc R U . . .
C97 C 0.3437(6) -0.3196(10) 0.3896(4) 0.032(2) Uani 1 1 d . U . . .
H97 H 0.3492 -0.3288 0.4242 0.038 Uiso 1 1 calc R U . . .
C99 C 0.2838(6) -0.3978(9) 0.2909(4) 0.0245(19) Uani 1 1 d . U . . .
H99 H 0.2490 -0.4633 0.2580 0.029 Uiso 1 1 calc R U . . .
C92 C 0.4897(6) 0.3852(9) 0.3900(4) 0.0236(19) Uani 1 1 d . U . . .
H92 H 0.5251 0.4465 0.3905 0.028 Uiso 1 1 calc R U . . .
C102 C 0.0704(6) -0.1035(9) -0.1039(4) 0.0244(19) Uani 1 1 d . U . . .
H102 H 0.0351 -0.0348 -0.1071 0.029 Uiso 1 1 calc R U . . .
C105 C 0.2618(6) 0.1485(10) -0.0062(5) 0.028(2) Uani 1 1 d . U . . .
H105 H 0.2995 0.0941 0.0299 0.033 Uiso 1 1 calc R U . . .
C94 C 0.4374(6) 0.3053(11) 0.4365(5) 0.033(2) Uani 1 1 d . U . . .
H94 H 0.4381 0.3076 0.4690 0.040 Uiso 1 1 calc R U . . .
C98 C 0.2934(6) -0.4120(10) 0.3421(4) 0.030(2) Uani 1 1 d . U . . .
H98 H 0.2648 -0.4864 0.3440 0.035 Uiso 1 1 calc R U . . .
C104 C 0.1452(6) -0.1801(11) -0.1322(5) 0.035(2) Uani 1 1 d . U . . .
H104 H 0.1601 -0.1671 -0.1558 0.042 Uiso 1 1 calc R U . . .
C93 C 0.4888(6) 0.3947(11) 0.4370(4) 0.034(2) Uani 1 1 d . U . . .
H93 H 0.5235 0.4622 0.4690 0.040 Uiso 1 1 calc R U . . .
C103 C 0.0923(6) -0.0848(10) -0.1385(5) 0.034(2) Uani 1 1 d . U . . .
H103 H 0.0703 -0.0059 -0.1664 0.040 Uiso 1 1 calc R U . . .
C112 C 0.2148(6) 0.2232(11) -0.1023(5) 0.035(2) Uani 1 1 d . U . . .
H112 H 0.2199 0.2229 -0.1318 0.042 Uiso 1 1 calc R U . . .
C111 C 0.2689(7) 0.1487(12) -0.0495(5) 0.039(2) Uani 1 1 d . U . . .
H111 H 0.3120 0.0963 -0.0423 0.047 Uiso 1 1 calc R U . . .
O113 O 0.1475(3) -0.2533(5) 0.0455(2) 0.0130(11) Uani 1 1 d . U . . .
O114 O 0.4918(3) 0.3953(6) 0.2889(2) 0.0139(11) Uani 1 1 d . U . . .
O116 O 0.0640(4) 0.5015(7) 0.1510(3) 0.0297(14) Uani 1 1 d D U . . .
O115 O 0.4134(4) 0.4762(7) 0.0958(3) 0.0264(13) Uani 1 1 d D U . . .
O117 O 0.1715(4) 0.0129(7) 0.2074(3) 0.0323(15) Uani 1 1 d D U . . .
C118 C 0.3682(6) 0.5271(11) 0.0368(4) 0.033(2) Uani 1 1 d . U . . .
H11A H 0.3610 0.6345 0.0364 0.039 Uiso 1 1 calc R U . . .
H11B H 0.3136 0.4817 0.0112 0.039 Uiso 1 1 calc R U . . .
C119 C 0.4043(7) 0.4964(13) 0.0101(5) 0.048(3) Uani 1 1 d . U . . .
H11C H 0.3691 0.5356 -0.0311 0.071 Uiso 1 1 calc R U . . .
H11D H 0.4101 0.3901 0.0090 0.071 Uiso 1 1 calc R U . . .
H11E H 0.4578 0.5430 0.0344 0.071 Uiso 1 1 calc R U . . .
C12 C 0.0863(7) 0.3984(12) 0.1963(5) 0.039(3) Uani 0.845(16) 1 d D U P A 1
H12A H 0.1455 0.4033 0.2307 0.047 Uiso 0.845(16) 1 calc R U P A 1
H12B H 0.0728 0.2978 0.1795 0.047 Uiso 0.845(16) 1 calc R U P A 1
C13 C 0.0419(10) 0.4319(19) 0.2175(6) 0.067(5) Uani 0.845(16) 1 d D U P A 1
H13A H 0.0576 0.3610 0.2486 0.100 Uiso 0.845(16) 1 calc R U P A 1
H13B H -0.0167 0.4254 0.1835 0.100 Uiso 0.845(16) 1 calc R U P A 1
H13C H 0.0557 0.5313 0.2344 0.100 Uiso 0.845(16) 1 calc R U P A 1
C12A C 0.078(2) 0.485(7) 0.2051(10) 0.039(3) Uani 0.155(16) 1 d D U P A 2
H12C H 0.1317 0.5283 0.2389 0.047 Uiso 0.155(16) 1 calc R U P A 2
H12D H 0.0805 0.3789 0.2136 0.047 Uiso 0.155(16) 1 calc R U P A 2
C13A C 0.014(4) 0.557(10) 0.201(3) 0.067(5) Uani 0.155(16) 1 d D U P A 2
H13D H 0.0260 0.5445 0.2395 0.100 Uiso 0.155(16) 1 calc R U P A 2
H13E H -0.0389 0.5116 0.1686 0.100 Uiso 0.155(16) 1 calc R U P A 2
H13F H 0.0115 0.6617 0.1928 0.100 Uiso 0.155(16) 1 calc R U P A 2
C14 C 0.154(4) -0.065(3) 0.239(2) 0.079(5) Uani 0.33(3) 1 d D U P B 1
H14A H 0.2030 -0.1165 0.2737 0.095 Uiso 0.33(3) 1 calc R U P B 1
H14B H 0.1119 -0.1406 0.2119 0.095 Uiso 0.33(3) 1 calc R U P B 1
C15 C 0.123(4) 0.033(6) 0.261(2) 0.099(7) Uani 0.33(3) 1 d D U P B 1
H15A H 0.1105 -0.0257 0.2813 0.149 Uiso 0.33(3) 1 calc R U P B 1
H15B H 0.0747 0.0842 0.2265 0.149 Uiso 0.33(3) 1 calc R U P B 1
H15C H 0.1655 0.1048 0.2890 0.149 Uiso 0.33(3) 1 calc R U P B 1
C14A C 0.1396(19) -0.057(3) 0.2308(12) 0.079(5) Uani 0.67(3) 1 d D U P B 2
H14C H 0.0813 -0.0313 0.2042 0.095 Uiso 0.67(3) 1 calc R U P B 2
H14D H 0.1429 -0.1641 0.2275 0.095 Uiso 0.67(3) 1 calc R U P B 2
C15A C 0.1738(18) -0.027(3) 0.2887(9) 0.099(7) Uani 0.67(3) 1 d D U P B 2
H15D H 0.1441 -0.0796 0.2979 0.149 Uiso 0.67(3) 1 calc R U P B 2
H15E H 0.1714 0.0786 0.2934 0.149 Uiso 0.67(3) 1 calc R U P B 2
H15F H 0.2306 -0.0593 0.3164 0.149 Uiso 0.67(3) 1 calc R U P B 2
H32A H 0.197(10) 0.213(17) 0.187(6) 0.119 Uiso 1 1 d D U . . .
H32B H 0.241(6) 0.231(18) 0.171(8) 0.119 Uiso 1 1 d D U . . .
H57A H 0.313(9) -0.244(18) 0.074(5) 0.119 Uiso 1 1 d D U . . .
H57B H 0.253(2) -0.220(18) 0.072(6) 0.119 Uiso 1 1 d D U . . .
H81A H 0.440(10) 0.233(19) 0.135(4) 0.119 Uiso 1 1 d D U . . .
H81B H 0.495(3) 0.259(18) 0.186(7) 0.119 Uiso 1 1 d D U . . .
H76A H 0.013(9) -0.254(18) 0.0470(12) 0.119 Uiso 1 1 d D U . . .
H76B H 0.042(10) -0.281(17) 0.110(5) 0.119 Uiso 1 1 d D U . . .
H116 H 0.0142(11) 0.484(5) 0.1300(7) 0.149 Uiso 1 1 d D U . . .
H117 H 0.193(4) 0.082(4) 0.231(2) 0.149 Uiso 1 1 d D U . . .
H115 H 0.439(10) 0.409(14) 0.096(9) 0.149 Uiso 1 1 d D U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.033
1 0 1 0.034
1 0 -1 0.285
-1 0 1 0.278
0 -1 0 0.292
0 1 0 0.296
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
O53 Ba1 O59 137.23(16) . 2_655
O53 Ba1 O41 77.14(16) . 1_565
O59 Ba1 O41 133.35(15) 2_655 1_565
O53 Ba1 O37 127.21(16) . 1_565
O59 Ba1 O37 81.17(15) 2_655 1_565
O41 Ba1 O37 53.40(15) 1_565 1_565
O53 Ba1 O114 131.11(16) . .
O59 Ba1 O114 79.37(15) 2_655 .
O41 Ba1 O114 100.03(15) 1_565 .
O37 Ba1 O114 79.98(15) 1_565 .
O53 Ba1 O34 78.80(16) . .
O59 Ba1 O34 128.66(15) 2_655 .
O41 Ba1 O34 79.32(15) 1_565 .
O37 Ba1 O34 105.59(15) 1_565 .
O114 Ba1 O34 53.24(15) . .
O53 Ba1 O115 81.63(17) . .
O59 Ba1 O115 56.22(16) 2_655 .
O41 Ba1 O115 144.66(17) 1_565 .
O37 Ba1 O115 127.86(16) 1_565 .
O114 Ba1 O115 115.19(17) . .
O34 Ba1 O115 123.74(16) . .
O53 Ba1 O57 81.65(16) . 1_565
O59 Ba1 O57 81.07(15) 2_655 1_565
O41 Ba1 O57 73.74(15) 1_565 1_565
O37 Ba1 O57 68.93(16) 1_565 1_565
O114 Ba1 O57 145.36(16) . 1_565
O34 Ba1 O57 149.59(15) . 1_565
O115 Ba1 O57 75.48(17) . 1_565
O53 Ba1 O81 83.27(16) . .
O59 Ba1 O81 79.08(15) 2_655 .
O41 Ba1 O81 145.90(15) 1_565 .
O37 Ba1 O81 148.57(16) 1_565 .
O114 Ba1 O81 72.54(15) . .
O34 Ba1 O81 69.59(15) . .
O115 Ba1 O81 56.01(16) . .
O57 Ba1 O81 130.74(16) 1_565 .
O53 Ba1 P8 102.10(12) . 1_565
O59 Ba1 P8 107.44(11) 2_655 1_565
O41 Ba1 P8 26.55(11) 1_565 1_565
O37 Ba1 P8 26.85(11) 1_565 1_565
O114 Ba1 P8 90.37(11) . 1_565
O34 Ba1 P8 92.89(11) . 1_565
O115 Ba1 P8 142.89(12) . 1_565
O57 Ba1 P8 68.72(12) 1_565 1_565
O81 Ba1 P8 160.54(12) . 1_565
O53 Ba1 P12 105.02(12) . .
O59 Ba1 P12 103.89(11) 2_655 .
O41 Ba1 P12 90.30(11) 1_565 .
O37 Ba1 P12 93.55(11) 1_565 .
O114 Ba1 P12 26.50(11) . .
O34 Ba1 P12 26.76(11) . .
O115 Ba1 P12 122.61(13) . .
O57 Ba1 P12 161.10(12) 1_565 .
O81 Ba1 P12 68.08(11) . .
P8 Ba1 P12 92.47(5) 1_565 .
O53 Ba1 Ba2 153.74(11) . 2_655
O59 Ba1 Ba2 41.84(11) 2_655 2_655
O41 Ba1 Ba2 123.44(11) 1_565 2_655
O37 Ba1 Ba2 78.27(11) 1_565 2_655
O114 Ba1 Ba2 37.53(10) . 2_655
O34 Ba1 Ba2 88.74(11) . 2_655
O115 Ba1 Ba2 86.43(13) . 2_655
O57 Ba1 Ba2 117.84(11) 1_565 2_655
O81 Ba1 Ba2 70.69(12) . 2_655
P8 Ba1 Ba2 101.53(4) 1_565 2_655
P12 Ba1 Ba2 62.59(4) . 2_655
O71 Ba2 O114 135.09(16) . 2_645
O71 Ba2 O37 125.03(16) . .
O114 Ba2 O37 78.99(16) 2_645 .
O71 Ba2 O34 78.97(16) . .
O114 Ba2 O34 126.66(16) 2_645 .
O37 Ba2 O34 117.80(15) . .
O71 Ba2 O59 131.66(16) . .
O114 Ba2 O59 81.19(16) 2_645 .
O37 Ba2 O59 86.24(15) . .
O34 Ba2 O59 52.87(15) . .
O71 Ba2 O74 80.04(15) . .
O114 Ba2 O74 131.82(15) 2_645 .
O37 Ba2 O74 53.00(15) . .
O34 Ba2 O74 84.93(15) . .
O59 Ba2 O74 97.70(14) . .
O71 Ba2 O81 84.30(16) . .
O114 Ba2 O81 73.14(16) 2_645 .
O37 Ba2 O81 149.53(16) . .
O34 Ba2 O81 71.91(15) . .
O59 Ba2 O81 77.65(16) . .
O74 Ba2 O81 154.15(15) . .
O71 Ba2 O57 74.32(17) . .
O114 Ba2 O57 82.52(16) 2_645 .
O37 Ba2 O57 69.48(16) . .
O34 Ba2 O57 150.12(16) . .
O59 Ba2 O57 152.93(16) . .
O74 Ba2 O57 77.54(15) . .
O81 Ba2 O57 117.72(16) . .
O71 Ba2 P12 104.96(12) . .
O114 Ba2 P12 102.61(12) 2_645 .
O37 Ba2 P12 105.79(11) . .
O34 Ba2 P12 26.60(11) . .
O59 Ba2 P12 26.72(11) . .
O74 Ba2 P12 94.92(11) . .
O81 Ba2 P12 69.41(12) . .
O57 Ba2 P12 172.45(12) . .
O71 Ba2 P8 101.55(12) . .
O114 Ba2 P8 104.92(12) 2_645 .
O37 Ba2 P8 26.43(11) . .
O34 Ba2 P8 104.72(11) . .
O59 Ba2 P8 95.14(11) . .
O74 Ba2 P8 26.90(10) . .
O81 Ba2 P8 172.71(13) . .
O57 Ba2 P8 68.47(12) . .
P12 Ba2 P8 104.60(5) . .
O71 Ba2 Ba1 155.32(12) . 2_645
O114 Ba2 Ba1 40.39(12) 2_645 2_645
O37 Ba2 Ba1 79.65(11) . 2_645
O34 Ba2 Ba1 90.19(11) . 2_645
O59 Ba2 Ba1 40.81(10) . 2_645
O74 Ba2 Ba1 121.38(11) . 2_645
O81 Ba2 Ba1 71.22(12) . 2_645
O57 Ba2 Ba1 119.59(12) . 2_645
P12 Ba2 Ba1 64.00(4) . 2_645
P8 Ba2 Ba1 102.64(4) . 2_645
O71 Ba2 Ba4 39.26(12) . .
O114 Ba2 Ba4 153.54(12) 2_645 .
O37 Ba2 Ba4 89.51(11) . .
O34 Ba2 Ba4 79.77(11) . .
O59 Ba2 Ba4 122.11(10) . .
O74 Ba2 Ba4 40.78(10) . .
O81 Ba2 Ba4 120.96(12) . .
O57 Ba2 Ba4 71.11(11) . .
P12 Ba2 Ba4 103.43(4) . .
P8 Ba2 Ba4 63.78(4) . .
Ba1 Ba2 Ba4 159.779(14) 2_645 .
O41 Ba3 O113 73.88(16) 1_565 1_565
O41 Ba3 O78 141.28(16) 1_565 3
O113 Ba3 O78 124.56(15) 1_565 3
O41 Ba3 O53 76.74(16) 1_565 .
O113 Ba3 O53 83.19(15) 1_565 .
O78 Ba3 O53 133.89(15) 3 .
O41 Ba3 O64 125.54(16) 1_565 .
O113 Ba3 O64 113.43(16) 1_565 .
O78 Ba3 O64 81.42(15) 3 .
O53 Ba3 O64 52.67(15) . .
O41 Ba3 O32 76.27(17) 1_565 .
O113 Ba3 O32 145.79(16) 1_565 .
O78 Ba3 O32 89.40(16) 3 .
O53 Ba3 O32 73.99(16) . .
O64 Ba3 O32 71.95(16) . .
O41 Ba3 O78 126.44(15) 1_565 1_565
O113 Ba3 O78 52.69(15) 1_565 1_565
O78 Ba3 O78 81.80(16) 3 1_565
O53 Ba3 O78 92.12(15) . 1_565
O64 Ba3 O78 79.02(15) . 1_565
O32 Ba3 O78 150.62(16) . 1_565
O41 Ba3 O76 86.81(15) 1_565 1_565
O113 Ba3 O76 67.30(15) 1_565 1_565
O78 Ba3 O76 73.52(15) 3 1_565
O53 Ba3 O76 149.33(15) . 1_565
O64 Ba3 O76 147.31(15) . 1_565
O32 Ba3 O76 127.26(16) . 1_565
O78 Ba3 O76 76.95(15) 1_565 1_565
O41 Ba3 O116 87.23(16) 1_565 .
O113 Ba3 O116 120.62(16) 1_565 .
O78 Ba3 O116 54.10(16) 3 .
O53 Ba3 O116 146.50(16) . .
O64 Ba3 O116 122.95(15) . .
O32 Ba3 O116 73.71(16) . .
O78 Ba3 O116 120.76(15) 1_565 .
O76 Ba3 O116 55.65(16) 1_565 .
O41 Ba3 P7 99.85(12) 1_565 .
O113 Ba3 P7 101.54(11) 1_565 .
O78 Ba3 P7 107.61(11) 3 .
O53 Ba3 P7 26.29(11) . .
O64 Ba3 P7 26.78(11) . .
O32 Ba3 P7 67.56(12) . .
O78 Ba3 P7 88.42(11) 1_565 .
O76 Ba3 P7 165.08(12) 1_565 .
O116 Ba3 P7 137.42(12) . .
O41 Ba3 P65 100.10(12) 1_565 1_565
O113 Ba3 P65 26.25(12) 1_565 1_565
O78 Ba3 P65 102.13(12) 3 1_565
O53 Ba3 P65 90.44(11) . 1_565
O64 Ba3 P65 99.16(11) . 1_565
O32 Ba3 P65 164.42(12) . 1_565
O78 Ba3 P65 26.79(11) 1_565 1_565
O76 Ba3 P65 66.91(11) 1_565 1_565
O116 Ba3 P65 121.57(12) . 1_565
P7 Ba3 P65 98.63(5) . 1_565
O41 Ba3 Ba1 39.66(11) 1_565 .
O113 Ba3 Ba1 74.57(11) 1_565 .
O78 Ba3 Ba1 160.66(11) 3 .
O53 Ba3 Ba1 37.10(11) . .
O64 Ba3 Ba1 88.14(11) . .
O32 Ba3 Ba1 71.84(12) . .
O78 Ba3 Ba1 112.24(10) 1_565 .
O76 Ba3 Ba1 121.45(11) 1_565 .
O116 Ba3 Ba1 121.68(12) . .
P7 Ba3 Ba1 61.44(4) . .
P65 Ba3 Ba1 95.55(4) 1_565 .
O80 Ba4 O113 125.34(16) 3 .
O80 Ba4 O71 126.83(15) 3 .
O113 Ba4 O71 81.00(15) . .
O80 Ba4 O80 75.25(17) 3 .
O113 Ba4 O80 53.41(15) . .
O71 Ba4 O80 96.72(15) . .
O80 Ba4 O74 145.21(16) 3 .
O113 Ba4 O74 77.74(15) . .
O71 Ba4 O74 78.07(15) . .
O80 Ba4 O74 130.92(15) . .
O80 Ba4 O64 74.19(15) 3 .
O113 Ba4 O64 108.60(15) . .
O71 Ba4 O64 52.85(15) . .
O80 Ba4 O64 78.82(15) . .
O74 Ba4 O64 127.12(15) . .
O80 Ba4 O76 80.74(16) 3 .
O113 Ba4 O76 68.57(16) . .
O71 Ba4 O76 148.08(16) . .
O80 Ba4 O76 73.13(16) . .
O74 Ba4 O76 86.04(15) . .
O64 Ba4 O76 146.24(16) . .
O80 Ba4 O32 88.70(16) 3 .
O113 Ba4 O32 145.18(15) . .
O71 Ba4 O32 71.19(15) . .
O80 Ba4 O32 148.43(16) . .
O74 Ba4 O32 76.38(15) . .
O64 Ba4 O32 70.63(15) . .
O76 Ba4 O32 131.63(16) . .
O80 Ba4 O117 91.64(17) 3 .
O113 Ba4 O117 121.87(16) . .
O71 Ba4 O117 113.38(17) . .
O80 Ba4 O117 148.93(16) . .
O74 Ba4 O117 53.92(15) . .
O64 Ba4 O117 125.18(16) . .
O76 Ba4 O117 77.06(17) . .
O32 Ba4 O117 56.07(16) . .
O80 Ba4 P65 100.26(12) 3 .
O113 Ba4 P65 26.99(11) . .
O71 Ba4 P65 88.56(12) . .
O80 Ba4 P65 26.42(11) . .
O74 Ba4 P65 104.66(11) . .
O64 Ba4 P65 93.62(11) . .
O76 Ba4 P65 68.78(12) . .
O32 Ba4 P65 159.20(11) . .
O117 Ba4 P65 141.20(12) . .
O80 Ba4 P7 100.61(12) 3 .
O113 Ba4 P7 96.71(11) . .
O71 Ba4 P7 26.23(11) . .
O80 Ba4 P7 89.46(11) . .
O74 Ba4 P7 101.84(11) . .
O64 Ba4 P7 26.75(11) . .
O76 Ba4 P7 161.70(12) . .
O32 Ba4 P7 66.63(11) . .
O117 Ba4 P7 120.95(13) . .
P65 Ba4 P7 93.13(5) . .
O80 Ba4 Ba2 155.10(11) 3 .
O113 Ba4 Ba2 76.07(11) . .
O71 Ba4 Ba2 36.26(11) . .
O80 Ba4 Ba2 118.11(11) . .
O74 Ba4 Ba2 41.81(10) . .
O64 Ba4 Ba2 87.42(11) . .
O76 Ba4 Ba2 122.26(11) . .
O32 Ba4 Ba2 69.12(11) . .
O117 Ba4 Ba2 85.30(12) . .
P65 Ba4 Ba2 97.47(4) . .
P7 Ba4 Ba2 60.92(4) . .
O80 Ba4 H76A 75(3) 3 .
O113 Ba4 H76A 63(3) . .
O71 Ba4 H76A 143(3) . .
O80 Ba4 H76A 57.1(11) . .
O74 Ba4 H76A 99(2) . .
O64 Ba4 H76A 131.2(13) . .
O76 Ba4 H76A 16.3(9) . .
O32 Ba4 H76A 145(2) . .
O117 Ba4 H76A 92.6(14) . .
P65 Ba4 H76A 56(2) . .
P7 Ba4 H76A 146.5(13) . .
Ba2 Ba4 H76A 130(3) . .
O71 P7 O53 113.7(3) . .
O71 P7 O64 109.6(3) . .
O53 P7 O64 109.0(3) . .
O71 P7 C89 106.9(3) . .
O53 P7 C89 106.6(3) . .
O64 P7 C89 111.0(4) . .
O71 P7 Ba3 119.8(2) . .
O53 P7 Ba3 53.8(2) . .
O64 P7 Ba3 56.3(2) . .
C89 P7 Ba3 133.2(3) . .
O71 P7 Ba4 53.7(2) . .
O53 P7 Ba4 123.6(2) . .
O64 P7 Ba4 56.3(2) . .
C89 P7 Ba4 129.8(3) . .
Ba3 P7 Ba4 83.75(5) . .
O41 P8 O37 109.8(3) . .
O41 P8 O74 114.1(3) . .
O37 P8 O74 109.4(3) . .
O41 P8 C83 108.4(3) . .
O37 P8 C83 108.3(3) . .
O74 P8 C83 106.7(3) . .
O41 P8 Ba1 54.7(2) . 1_545
O37 P8 Ba1 55.2(2) . 1_545
O74 P8 Ba1 129.2(2) . 1_545
C83 P8 Ba1 124.1(3) . 1_545
O41 P8 Ba2 121.4(2) . .
O37 P8 Ba2 53.3(2) . .
O74 P8 Ba2 57.11(19) . .
C83 P8 Ba2 130.1(3) . .
Ba1 P8 Ba2 85.67(5) 1_545 .
O114 P12 O59 113.8(3) . .
O114 P12 O34 110.6(3) . .
O59 P12 O34 109.6(3) . .
O114 P12 C91 107.6(3) . .
O59 P12 C91 105.6(3) . .
O34 P12 C91 109.5(3) . .
O114 P12 Ba1 54.9(2) . .
O59 P12 Ba1 128.6(2) . .
O34 P12 Ba1 55.7(2) . .
C91 P12 Ba1 125.8(3) . .
O114 P12 Ba2 120.6(2) . .
O59 P12 Ba2 56.3(2) . .
O34 P12 Ba2 54.57(19) . .
C91 P12 Ba2 131.8(3) . .
Ba1 P12 Ba2 85.30(5) . .
Ba3 O32 Ba4 102.90(19) . .
Ba3 O32 H32A 137(10) . .
Ba4 O32 H32A 89(10) . .
Ba3 O32 H32B 109(10) . .
Ba4 O32 H32B 88(10) . .
H32A O32 H32B 112(10) . .
P12 O34 Ba2 98.8(2) . .
P12 O34 Ba1 97.5(2) . .
Ba2 O34 Ba1 109.64(17) . .
P8 O37 Ba2 100.3(2) . .
P8 O37 Ba1 98.0(2) . 1_545
Ba2 O37 Ba1 111.68(18) . 1_545
P8 O41 Ba3 149.3(3) . 1_545
P8 O41 Ba1 98.8(3) . 1_545
Ba3 O41 Ba1 102.93(17) 1_545 1_545
P7 O53 Ba1 144.3(3) . .
P7 O53 Ba3 99.9(3) . .
Ba1 O53 Ba3 103.15(17) . .
Ba2 O57 Ba1 103.66(19) . 1_545
Ba2 O57 H57A 116(10) . .
Ba1 O57 H57A 105(10) 1_545 .
Ba2 O57 H57B 104(10) . .
Ba1 O57 H57B 125(10) 1_545 .
H57A O57 H57B 104(10) . .
P12 O59 Ba1 141.4(3) . 2_645
P12 O59 Ba2 97.0(3) . .
Ba1 O59 Ba2 97.35(15) 2_645 .
P7 O64 Ba3 96.9(2) . .
P7 O64 Ba4 97.0(2) . .
Ba3 O64 Ba4 105.58(17) . .
O80 P65 O113 110.3(3) . .
O80 P65 O78 114.3(3) . .
O113 P65 O78 108.9(3) . .
O80 P65 C87 107.7(3) . .
O113 P65 C87 107.6(3) . .
O78 P65 C87 107.9(3) . .
O80 P65 Ba4 55.4(2) . .
O113 P65 Ba4 54.85(19) . .
O78 P65 Ba4 130.7(2) . .
C87 P65 Ba4 121.2(3) . .
O80 P65 Ba3 121.6(2) . 1_545
O113 P65 Ba3 52.19(19) . 1_545
O78 P65 Ba3 57.7(2) . 1_545
C87 P65 Ba3 130.5(3) . 1_545
Ba4 P65 Ba3 85.89(5) . 1_545
P7 O71 Ba2 145.3(3) . .
P7 O71 Ba4 100.1(3) . .
Ba2 O71 Ba4 104.48(18) . .
P8 O74 Ba4 139.9(3) . .
P8 O74 Ba2 96.0(2) . .
Ba4 O74 Ba2 97.41(15) . .
Ba2 O81 Ba1 102.01(17) . .
Ba2 O81 H81A 117(10) . .
Ba1 O81 H81A 110(10) . .
Ba2 O81 H81B 131(10) . .
Ba1 O81 H81B 101(10) . .
H81A O81 H81B 94(10) . .
Ba4 O76 Ba3 104.37(18) . 1_545
Ba4 O76 H76A 88(10) . .
Ba3 O76 H76A 85(10) 1_545 .
Ba4 O76 H76B 130(10) . .
Ba3 O76 H76B 99(10) 1_545 .
H76A O76 H76B 137(10) . .
P65 O80 Ba4 150.2(3) . 3
P65 O80 Ba4 98.2(3) . .
Ba4 O80 Ba4 104.75(17) 3 .
P65 O78 Ba3 137.0(3) . 3
P65 O78 Ba3 95.5(2) . 1_545
Ba3 O78 Ba3 98.20(16) 3 1_545
C83 C84 C85 121.0(9) . .
C83 C84 H84 119.5 . .
C85 C84 H84 119.5 . .
C87 C86 C88 120.9(9) . .
C87 C86 H86 119.5 . .
C88 C86 H86 119.5 . .
C97 C85 C84 118.9(9) . .
C97 C85 H85 120.5 . .
C84 C85 H85 120.5 . .
C106 C90 C89 121.3(8) . .
C106 C90 H90 119.3 . .
C89 C90 H90 119.3 . .
C86 C87 C102 119.4(8) . .
C86 C87 P65 120.6(6) . .
C102 C87 P65 120.0(6) . .
C90 C89 C105 117.5(8) . .
C90 C89 P7 122.1(6) . .
C105 C89 P7 120.3(7) . .
C104 C88 C86 118.8(9) . .
C104 C88 H88 120.6 . .
C86 C88 H88 120.6 . .
C84 C83 C99 118.6(8) . .
C84 C83 P8 120.8(6) . .
C99 C83 P8 120.6(6) . .
C95 C96 C91 120.9(8) . .
C95 C96 H96 119.5 . .
C91 C96 H96 119.5 . .
C94 C95 C96 121.2(9) . .
C94 C95 H95 119.4 . .
C96 C95 H95 119.4 . .
C92 C91 C96 118.2(7) . .
C92 C91 P12 121.1(6) . .
C96 C91 P12 120.6(6) . .
C90 C106 C112 120.1(9) . .
C90 C106 H106 120.0 . .
C112 C106 H106 120.0 . .
C98 C97 C85 120.7(9) . .
C98 C97 H97 119.7 . .
C85 C97 H97 119.7 . .
C83 C99 C98 120.6(8) . .
C83 C99 H99 119.7 . .
C98 C99 H99 119.7 . .
C91 C92 C93 120.8(8) . .
C91 C92 H92 119.6 . .
C93 C92 H92 119.6 . .
C87 C102 C103 120.2(8) . .
C87 C102 H102 119.9 . .
C103 C102 H102 119.9 . .
C111 C105 C89 121.0(9) . .
C111 C105 H105 119.5 . .
C89 C105 H105 119.5 . .
C95 C94 C93 119.0(9) . .
C95 C94 H94 120.5 . .
C93 C94 H94 120.5 . .
C97 C98 C99 120.2(9) . .
C97 C98 H98 119.9 . .
C99 C98 H98 119.9 . .
C103 C104 C88 120.8(9) . .
C103 C104 H104 119.6 . .
C88 C104 H104 119.6 . .
C94 C93 C92 119.8(9) . .
C94 C93 H93 120.1 . .
C92 C93 H93 120.1 . .
C104 C103 C102 119.8(9) . .
C104 C103 H103 120.1 . .
C102 C103 H103 120.1 . .
C111 C112 C106 119.0(9) . .
C111 C112 H112 120.5 . .
C106 C112 H112 120.5 . .
C112 C111 C105 120.9(9) . .
C112 C111 H111 119.6 . .
C105 C111 H111 119.6 . .
P65 O113 Ba3 101.6(2) . 1_545
P65 O113 Ba4 98.2(2) . .
Ba3 O113 Ba4 113.18(18) 1_545 .
P12 O114 Ba2 148.8(3) . 2_655
P12 O114 Ba1 98.6(3) . .
Ba2 O114 Ba1 102.08(17) 2_655 .
C12A O116 Ba3 150.6(16) . .
C12 O116 Ba3 124.8(6) . .
C12A O116 H116 91.5(15) . .
C12 O116 H116 92.2(17) . .
Ba3 O116 H116 114.8(16) . .
C118 O115 Ba1 127.7(5) . .
C118 O115 H115 101(10) . .
Ba1 O115 H115 126(10) . .
C14 O117 Ba4 137(2) . .
C14A O117 Ba4 131.5(11) . .
C14 O117 H117 93.5(17) . .
C14A O117 H117 95.7(14) . .
Ba4 O117 H117 128(2) . .
O115 C118 C119 114.6(9) . .
O115 C118 H11A 108.6 . .
C119 C118 H11A 108.6 . .
O115 C118 H11B 108.6 . .
C119 C118 H11B 108.6 . .
H11A C118 H11B 107.6 . .
C118 C119 H11C 109.5 . .
C118 C119 H11D 109.5 . .
H11C C119 H11D 109.5 . .
C118 C119 H11E 109.5 . .
H11C C119 H11E 109.5 . .
H11D C119 H11E 109.5 . .
O116 C12 C13 110.0(8) . .
O116 C12 H12A 109.7 . .
C13 C12 H12A 109.7 . .
O116 C12 H12B 109.7 . .
C13 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O116 C12A C13A 111.7(10) . .
O116 C12A H12C 109.3 . .
C13A C12A H12C 109.3 . .
O116 C12A H12D 109.3 . .
C13A C12A H12D 109.3 . .
H12C C12A H12D 107.9 . .
C12A C13A H13D 109.5 . .
C12A C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
C12A C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
O117 C14 C15 112.1(11) . .
O117 C14 H14A 109.2 . .
C15 C14 H14A 109.2 . .
O117 C14 H14B 109.2 . .
C15 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C15A C14A O117 118.7(18) . .
C15A C14A H14C 107.6 . .
O117 C14A H14C 107.6 . .
C15A C14A H14D 107.6 . .
O117 C14A H14D 107.6 . .
H14C C14A H14D 107.1 . .
C14A C15A H15D 109.5 . .
C14A C15A H15E 109.5 . .
H15D C15A H15E 109.5 . .
C14A C15A H15F 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O53 2.616(5) .
Ba1 O59 2.762(5) 2_655
Ba1 O41 2.765(5) 1_565
Ba1 O37 2.776(5) 1_565
Ba1 O114 2.778(5) .
Ba1 O34 2.797(5) .
Ba1 O115 2.906(6) .
Ba1 O57 2.916(6) 1_565
Ba1 O81 2.996(5) .
Ba1 P8 3.349(2) 1_565
Ba1 P12 3.357(2) .
Ba1 Ba2 4.1922(9) 2_655
Ba2 O71 2.591(5) .
Ba2 O114 2.612(5) 2_645
Ba2 O37 2.751(5) .
Ba2 O34 2.774(5) .
Ba2 O59 2.820(5) .
Ba2 O74 2.851(5) .
Ba2 O81 2.862(6) .
Ba2 O57 2.901(6) .
Ba2 P12 3.364(2) .
Ba2 P8 3.377(2) .
Ba2 Ba1 4.1922(9) 2_645
Ba2 Ba4 4.2416(8) .
Ba3 O41 2.632(5) 1_565
Ba3 O113 2.741(5) 1_565
Ba3 O78 2.768(5) 3
Ba3 O53 2.773(5) .
Ba3 O64 2.836(5) .
Ba3 O32 2.845(6) .
Ba3 O78 2.886(5) 1_565
Ba3 O76 2.962(6) 1_565
Ba3 O116 3.077(5) .
Ba3 P7 3.384(2) .
Ba3 P65 3.399(2) 1_565
Ba4 O80 2.632(5) 3
Ba4 O113 2.764(5) .
Ba4 O71 2.772(5) .
Ba4 O80 2.783(6) .
Ba4 O74 2.794(5) .
Ba4 O64 2.838(5) .
Ba4 O76 2.854(6) .
Ba4 O32 2.933(6) .
Ba4 O117 3.033(6) .
Ba4 P65 3.346(2) .
Ba4 P7 3.386(2) .
Ba4 H76A 2.95(16) .
P7 O71 1.520(5) .
P7 O53 1.521(5) .
P7 O64 1.536(5) .
P7 C89 1.797(8) .
P8 O41 1.515(5) .
P8 O37 1.528(5) .
P8 O74 1.536(5) .
P8 C83 1.804(8) .
P8 Ba1 3.349(2) 1_545
P12 O114 1.515(5) .
P12 O59 1.524(5) .
P12 O34 1.524(6) .
P12 C91 1.811(8) .
O32 H32A 0.81(2) .
O32 H32B 0.82(2) .
O37 Ba1 2.776(5) 1_545
O41 Ba3 2.632(5) 1_545
O41 Ba1 2.765(5) 1_545
O57 Ba1 2.916(6) 1_545
O57 H57A 0.821(10) .
O57 H57B 0.822(10) .
O59 Ba1 2.762(5) 2_645
P65 O80 1.504(5) .
P65 O113 1.534(6) .
P65 O78 1.539(5) .
P65 C87 1.815(8) .
P65 Ba3 3.399(2) 1_545
O81 H81A 0.81(2) .
O81 H81B 0.82(2) .
O76 Ba3 2.962(6) 1_545
O76 H76A 0.83(2) .
O76 H76B 0.83(2) .
O80 Ba4 2.632(5) 3
O78 Ba3 2.768(5) 3
O78 Ba3 2.886(5) 1_545
C84 C83 1.381(12) .
C84 C85 1.394(12) .
C84 H84 0.9500 .
C86 C87 1.368(11) .
C86 C88 1.397(12) .
C86 H86 0.9500 .
C85 C97 1.385(14) .
C85 H85 0.9500 .
C90 C106 1.381(12) .
C90 C89 1.384(12) .
C90 H90 0.9500 .
C87 C102 1.378(11) .
C89 C105 1.401(12) .
C88 C104 1.382(14) .
C88 H88 0.9500 .
C83 C99 1.386(11) .
C96 C95 1.374(12) .
C96 C91 1.385(11) .
C96 H96 0.9500 .
C95 C94 1.364(14) .
C95 H95 0.9500 .
C91 C92 1.375(12) .
C106 C112 1.400(14) .
C106 H106 0.9500 .
C97 C98 1.360(13) .
C97 H97 0.9500 .
C99 C98 1.387(12) .
C99 H99 0.9500 .
C92 C93 1.402(12) .
C92 H92 0.9500 .
C102 C103 1.396(12) .
C102 H102 0.9500 .
C105 C111 1.382(12) .
C105 H105 0.9500 .
C94 C93 1.384(14) .
C94 H94 0.9500 .
C98 H98 0.9500 .
C104 C103 1.361(14) .
C104 H104 0.9500 .
C93 H93 0.9500 .
C103 H103 0.9500 .
C112 C111 1.363(14) .
C112 H112 0.9500 .
C111 H111 0.9500 .
O113 Ba3 2.741(5) 1_545
O114 Ba2 2.612(5) 2_655
O116 C12A 1.417(10) .
O116 C12 1.430(8) .
O116 H116 0.84(2) .
O115 C118 1.397(11) .
O115 H115 0.82(2) .
O117 C14 1.417(10) .
O117 C14A 1.417(9) .
O117 H117 0.826(18) .
C118 C119 1.468(13) .
C118 H11A 0.9900 .
C118 H11B 0.9900 .
C119 H11C 0.9800 .
C119 H11D 0.9800 .
C119 H11E 0.9800 .
C12 C13 1.496(9) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C12A C13A 1.497(10) .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
C14 C15 1.488(10) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C14A C15A 1.36(3) .
C14A H14C 0.9900 .
C14A H14D 0.9900 .
C15A H15D 0.9800 .
C15A H15E 0.9800 .
C15A H15F 0.9800 .
