#------------------------------------------------------------------------------
#$Date: 2015-06-05 06:26:48 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138184 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/27/4342767.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_4342767
loop_
_publ_author_name
'Senthil Raja, Duraisamy'
'Lin, Pin-Chun'
'Liu, Wei-Ren'
'Zhan, Jun-Xiang'
'Fu, Xin-Yi'
'Lin, Chia-Her'
_publ_section_title
;
 Multidimensional (0D to 3D) Alkaline-Earth Metal Diphosphonates:
 Synthesis, Structural Diversity, and Luminescence Properties.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4268
_journal_page_last               4278
_journal_paper_doi               10.1021/ic5029993
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C6 H18 Ba3 O21 P6, H2 O'
_chemical_formula_sum            'C6 H20 Ba3 O22 P6'
_chemical_formula_weight         1042.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.854(4)
_cell_angle_beta                 93.428(4)
_cell_angle_gamma                114.852(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7703(8)
_cell_length_b                   10.8543(7)
_cell_length_c                   13.1677(15)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.2784
_cell_measurement_theta_min      3.1890
_cell_volume                     1227.6(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22156
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    5.247
_exptl_absorpt_correction_T_max  0.5066
_exptl_absorpt_correction_T_min  0.2280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0213P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                5227
_reflns_number_total             6036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5029993_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4342764--4342767.cif.'
_cod_original_cell_volume        1227.55(18)
_cod_database_code               4342767
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.220122(19) 0.60544(2) 0.140903(16) 0.01354(5) Uani 1 1 d .
Ba2 Ba 0.185250(19) 0.84170(2) -0.026049(16) 0.01433(5) Uani 1 1 d .
Ba3 Ba 0.66554(2) 0.74249(2) 0.073804(17) 0.01872(5) Uani 1 1 d .
P1 P 0.52553(9) 0.98836(9) 0.17140(7) 0.01387(17) Uani 1 1 d .
P2 P 0.05354(9) 0.87061(9) 0.24704(7) 0.01506(17) Uani 1 1 d .
P3 P 0.45771(9) 0.47230(9) 0.23995(8) 0.01563(17) Uani 1 1 d .
P4 P 0.15262(8) 0.22732(9) 0.13649(7) 0.01390(17) Uani 1 1 d .
P5 P 0.15856(8) 0.46999(9) -0.15740(7) 0.01321(16) Uani 1 1 d .
P6 P 0.68941(9) 1.00853(10) 0.37804(7) 0.01854(18) Uani 1 1 d .
O1 O 0.4468(2) 1.0700(3) 0.1440(2) 0.0240(5) Uani 1 1 d .
H1A H 0.4776 1.1667 0.1757 0.036 Uiso 1 1 d R
O2 O 0.6714(2) 1.0433(3) 0.1537(2) 0.0222(5) Uani 1 1 d .
O3 O 0.4265(2) 0.8191(2) 0.09593(19) 0.0183(5) Uani 1 1 d .
O4 O 0.1334(2) 0.8245(2) 0.1639(2) 0.0206(5) Uani 1 1 d .
O5 O 0.1549(2) 1.0156(2) 0.3663(2) 0.0243(5) Uani 1 1 d .
H1 H 0.2139 0.9995 0.3927 0.036 Uiso 1 1 d R
O6 O -0.0525(2) 0.9111(2) 0.2089(2) 0.0217(5) Uani 1 1 d .
O7 O 0.4326(2) 0.5034(2) 0.14077(19) 0.0186(5) Uani 1 1 d .
O8 O 0.5169(2) 0.3625(3) 0.2197(2) 0.0266(6) Uani 1 1 d .
O9 O 0.5557(2) 0.6267(2) 0.3523(2) 0.0248(5) Uani 1 1 d .
H2 H 0.5890 0.6976 0.3364 0.037 Uiso 1 1 d R
O10 O 0.1065(2) 0.2933(2) 0.07005(19) 0.0193(5) Uani 1 1 d .
O11 O 0.2126(2) 0.1253(2) 0.0732(2) 0.0217(5) Uani 1 1 d .
O12 O 0.0171(2) 0.1415(2) 0.1706(2) 0.0212(5) Uani 1 1 d .
H12A H 0.0067 0.1026 0.2161 0.032 Uiso 1 1 d R
O13 O 0.0768(2) 0.5350(2) -0.08422(18) 0.0165(5) Uani 1 1 d .
O14 O 0.2345(2) 0.5853(2) -0.2057(2) 0.0195(5) Uani 1 1 d .
H14A H 0.2739 0.5797 -0.2602 0.029 Uiso 1 1 d R
O15 O 0.2633(2) 0.4502(2) -0.09485(19) 0.0187(5) Uani 1 1 d .
O16 O 0.8341(3) 1.1343(3) 0.3787(3) 0.0472(8) Uani 1 1 d .
H3 H 0.8476 1.1021 0.3147 0.071 Uiso 1 1 d R
O17 O 0.6601(2) 0.8496(3) 0.29618(19) 0.0227(5) Uani 1 1 d .
O18 O 0.6996(3) 1.0456(3) 0.5019(2) 0.0256(5) Uani 1 1 d .
O19 O 0.4191(2) 0.9141(3) 0.3260(2) 0.0292(6) Uani 1 1 d .
H19A H 0.3988 0.9375 0.3902 0.044 Uiso 1 1 d R
O20 O 0.0802(2) 0.6843(2) 0.31819(19) 0.0186(5) Uani 1 1 d .
H20A H 0.1022 0.6894 0.3834 0.028 Uiso 1 1 d R
O21 O 0.2470(2) 0.5112(2) 0.30775(19) 0.0196(5) Uani 1 1 d .
H21A H 0.2345 0.5507 0.3739 0.029 Uiso 1 1 d R
C1 C 0.2868(3) 0.3909(3) 0.2719(3) 0.0150(6) Uani 1 1 d .
C2 C 0.5459(4) 1.0343(4) 0.3249(3) 0.0196(7) Uani 1 1 d .
C3 C -0.0321(3) 0.7134(3) 0.2844(3) 0.0137(6) Uani 1 1 d .
C4 C 0.2986(4) 0.3468(4) 0.3677(3) 0.0262(8) Uani 1 1 d .
H4A H 0.2099 0.3148 0.3872 0.039 Uiso 1 1 calc R
H4B H 0.3730 0.4343 0.4348 0.039 Uiso 1 1 calc R
H4C H 0.3202 0.2637 0.3410 0.039 Uiso 1 1 calc R
C5 C 0.5664(5) 1.1951(4) 0.4012(3) 0.0396(10) Uani 1 1 d .
H5A H 0.4857 1.2019 0.3746 0.059 Uiso 1 1 calc R
H5B H 0.6511 1.2710 0.3972 0.059 Uiso 1 1 calc R
H5C H 0.5754 1.2136 0.4797 0.059 Uiso 1 1 calc R
C6 C -0.0992(4) 0.7579(4) 0.3830(3) 0.0227(7) Uani 1 1 d .
H6A H -0.0264 0.8450 0.4512 0.034 Uiso 1 1 calc R
H6B H -0.1457 0.6725 0.3982 0.034 Uiso 1 1 calc R
H6C H -0.1677 0.7841 0.3615 0.034 Uiso 1 1 calc R
O1W O 0.0057(4) 0.5740(5) 0.6255(4) 0.0928(15) Uani 1 1 d .
H4 H 0.0940 0.5849 0.6565 0.139 Uiso 1 1 d R
H5 H 0.0028 0.5926 0.5688 0.139 Uiso 1 1 d R
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'
Ba Ba -0.3244 2.2819 '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'
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 O10 136.34(7) . .
O3 Ba1 O13 133.86(6) . 2_565
O10 Ba1 O13 70.31(6) . 2_565
O3 Ba1 O4 73.85(6) . .
O10 Ba1 O4 140.49(6) . .
O13 Ba1 O4 70.27(6) 2_565 .
O3 Ba1 O21 129.49(6) . .
O10 Ba1 O21 61.30(6) . .
O13 Ba1 O21 95.24(6) 2_565 .
O4 Ba1 O21 125.38(6) . .
O3 Ba1 O20 123.76(6) . .
O10 Ba1 O20 99.57(6) . .
O13 Ba1 O20 60.00(6) 2_565 .
O4 Ba1 O20 62.16(6) . .
O21 Ba1 O20 65.11(6) . .
O3 Ba1 O13 77.66(6) . .
O10 Ba1 O13 89.98(6) . .
O13 Ba1 O13 63.53(7) 2_565 .
O4 Ba1 O13 70.11(6) . .
O21 Ba1 O13 149.61(6) . .
O20 Ba1 O13 114.60(6) . .
O3 Ba1 O19 58.99(6) . .
O10 Ba1 O19 144.53(7) . .
O13 Ba1 O19 126.36(6) 2_565 .
O4 Ba1 O19 66.90(7) . .
O21 Ba1 O19 84.64(7) . .
O20 Ba1 O19 72.07(6) . .
O13 Ba1 O19 125.14(6) . .
O3 Ba1 O7 81.90(6) . .
O10 Ba1 O7 65.64(6) . .
O13 Ba1 O7 135.95(6) 2_565 .
O4 Ba1 O7 153.61(6) . .
O21 Ba1 O7 64.22(6) . .
O20 Ba1 O7 127.88(6) . .
O13 Ba1 O7 115.00(6) . .
O19 Ba1 O7 91.85(6) . .
O3 Ba1 O15 68.94(6) . .
O10 Ba1 O15 71.05(6) . .
O13 Ba1 O15 100.57(6) 2_565 .
O4 Ba1 O15 114.03(6) . .
O21 Ba1 O15 120.41(6) . .
O20 Ba1 O15 160.57(6) . .
O13 Ba1 O15 50.23(6) . .
O19 Ba1 O15 125.47(6) . .
O7 Ba1 O15 64.80(6) . .
O3 Ba1 P5 70.03(5) . .
O10 Ba1 P5 81.11(5) . .
O13 Ba1 P5 82.67(5) 2_565 .
O4 Ba1 P5 91.34(5) . .
O21 Ba1 P5 140.32(4) . .
O20 Ba1 P5 139.11(5) . .
O13 Ba1 P5 25.11(4) . .
O19 Ba1 P5 128.11(5) . .
O7 Ba1 P5 90.00(4) . .
O15 Ba1 P5 25.21(4) . .
O3 Ba1 Ba2 49.53(4) . .
O10 Ba1 Ba2 132.13(5) . .
O13 Ba1 Ba2 84.38(4) 2_565 .
O4 Ba1 Ba2 40.02(4) . .
O21 Ba1 Ba2 164.40(4) . .
O20 Ba1 Ba2 101.78(4) . .
O13 Ba1 Ba2 42.15(4) . .
O19 Ba1 Ba2 83.09(5) . .
O7 Ba1 Ba2 125.72(4) . .
O15 Ba1 Ba2 74.82(4) . .
P5 Ba1 Ba2 55.188(14) . .
O4 Ba2 O2 157.42(7) . 2_675
O4 Ba2 O11 87.90(7) . 1_565
O2 Ba2 O11 79.66(7) 2_675 1_565
O4 Ba2 O10 75.12(7) . 2_565
O2 Ba2 O10 123.57(6) 2_675 2_565
O11 Ba2 O10 91.52(6) 1_565 2_565
O4 Ba2 O13 74.61(6) . .
O2 Ba2 O13 121.23(6) 2_675 .
O11 Ba2 O13 157.80(7) 1_565 .
O10 Ba2 O13 71.09(6) 2_565 .
O4 Ba2 O1 77.05(7) . .
O2 Ba2 O1 80.69(7) 2_675 .
O11 Ba2 O1 66.08(6) 1_565 .
O10 Ba2 O1 144.69(7) 2_565 .
O13 Ba2 O1 121.17(6) . .
O4 Ba2 O12 119.08(7) . 2_565
O2 Ba2 O12 74.17(6) 2_675 2_565
O11 Ba2 O12 69.80(7) 1_565 2_565
O10 Ba2 O12 50.96(6) 2_565 2_565
O13 Ba2 O12 106.63(6) . 2_565
O1 Ba2 O12 132.20(6) . 2_565
O4 Ba2 O14 117.56(6) . .
O2 Ba2 O14 73.09(6) 2_675 .
O11 Ba2 O14 152.74(6) 1_565 .
O10 Ba2 O14 103.81(6) 2_565 .
O13 Ba2 O14 48.85(6) . .
O1 Ba2 O14 108.14(6) . .
O12 Ba2 O14 102.51(6) 2_565 .
O4 Ba2 O3 70.33(6) . .
O2 Ba2 O3 97.33(6) 2_675 .
O11 Ba2 O3 113.35(6) 1_565 .
O10 Ba2 O3 135.89(6) 2_565 .
O13 Ba2 O3 73.92(6) . .
O1 Ba2 O3 48.12(6) . .
O12 Ba2 O3 170.53(6) 2_565 .
O14 Ba2 O3 70.49(6) . .
O4 Ba2 P4 94.85(5) . 2_565
O2 Ba2 P4 100.64(5) 2_675 2_565
O11 Ba2 P4 77.40(5) 1_565 2_565
O10 Ba2 P4 24.69(4) 2_565 2_565
O13 Ba2 P4 90.35(5) . 2_565
O1 Ba2 P4 142.69(5) . 2_565
O12 Ba2 P4 26.65(4) 2_565 2_565
O14 Ba2 P4 107.83(4) . 2_565
O3 Ba2 P4 160.57(4) . 2_565
O4 Ba2 P5 92.70(5) . .
O2 Ba2 P5 99.33(5) 2_675 .
O11 Ba2 P5 178.52(5) 1_565 .
O10 Ba2 P5 89.95(5) 2_565 .
O13 Ba2 P5 23.51(4) . .
O1 Ba2 P5 112.74(5) . .
O12 Ba2 P5 111.02(5) 2_565 .
O14 Ba2 P5 26.25(4) . .
O3 Ba2 P5 65.63(4) . .
P4 Ba2 P5 103.89(2) 2_565 .
O4 Ba2 P1 72.34(5) . .
O2 Ba2 P1 88.73(5) 2_675 .
O11 Ba2 P1 89.83(5) 1_565 .
O10 Ba2 P1 147.35(5) 2_565 .
O13 Ba2 P1 97.53(5) . .
O1 Ba2 P1 24.14(4) . .
O12 Ba2 P1 155.21(4) 2_565 .
O14 Ba2 P1 89.09(4) . .
O3 Ba2 P1 23.98(4) . .
P4 Ba2 P1 162.39(2) 2_565 .
P5 Ba2 P1 89.061(19) . .
O15 Ba3 O17 89.01(7) 2_665 .
O15 Ba3 O7 73.85(7) 2_665 2_665
O17 Ba3 O7 147.83(7) . 2_665
O15 Ba3 O6 72.11(6) 2_665 1_655
O17 Ba3 O6 73.04(7) . 1_655
O7 Ba3 O6 124.19(7) 2_665 1_655
O15 Ba3 O11 117.95(6) 2_665 2_665
O17 Ba3 O11 136.64(6) . 2_665
O7 Ba3 O11 75.31(6) 2_665 2_665
O6 Ba3 O11 83.36(6) 1_655 2_665
O15 Ba3 O2 154.64(7) 2_665 .
O17 Ba3 O2 71.37(6) . .
O7 Ba3 O2 130.95(6) 2_665 .
O6 Ba3 O2 86.54(6) 1_655 .
O11 Ba3 O2 71.38(6) 2_665 .
O15 Ba3 O3 139.36(6) 2_665 .
O17 Ba3 O3 71.50(6) . .
O7 Ba3 O3 104.06(6) 2_665 .
O6 Ba3 O3 130.37(6) 1_655 .
O11 Ba3 O3 99.79(6) 2_665 .
O2 Ba3 O3 49.70(6) . .
O15 Ba3 O7 66.15(6) 2_665 .
O17 Ba3 O7 62.84(6) . .
O7 Ba3 O7 85.18(6) 2_665 .
O6 Ba3 O7 118.02(6) 1_655 .
O11 Ba3 O7 157.14(6) 2_665 .
O2 Ba3 O7 115.28(6) . .
O3 Ba3 O7 73.21(5) . .
O15 Ba3 O10 69.70(6) 2_665 2_665
O17 Ba3 O10 137.43(6) . 2_665
O7 Ba3 O10 61.71(6) 2_665 2_665
O6 Ba3 O10 65.56(6) 1_655 2_665
O11 Ba3 O10 48.30(5) 2_665 2_665
O2 Ba3 O10 114.19(5) . 2_665
O3 Ba3 O10 146.13(5) . 2_665
O7 Ba3 O10 130.53(5) . 2_665
O15 Ba3 P1 150.12(5) 2_665 .
O17 Ba3 P1 62.69(5) . .
O7 Ba3 P1 125.19(5) 2_665 .
O6 Ba3 P1 105.67(5) 1_655 .
O11 Ba3 P1 90.75(4) 2_665 .
O2 Ba3 P1 25.66(4) . .
O3 Ba3 P1 25.74(4) . .
O7 Ba3 P1 90.87(4) . .
O10 Ba3 P1 137.79(4) 2_665 .
O15 Ba3 P4 93.85(5) 2_665 2_665
O17 Ba3 P4 149.97(5) . 2_665
O7 Ba3 P4 60.25(5) 2_665 2_665
O6 Ba3 P4 79.44(5) 1_655 2_665
O11 Ba3 P4 24.69(4) 2_665 2_665
O2 Ba3 P4 95.54(4) . 2_665
O3 Ba3 P4 120.95(4) . 2_665
O7 Ba3 P4 144.32(4) . 2_665
O10 Ba3 P4 25.31(4) 2_665 2_665
P1 Ba3 P4 115.345(18) . 2_665
O15 Ba3 P3 94.37(5) 2_665 2_665
O17 Ba3 P3 160.29(5) . 2_665
O7 Ba3 P3 22.04(4) 2_665 2_665
O6 Ba3 P3 126.44(5) 1_655 2_665
O11 Ba3 P3 57.21(5) 2_665 2_665
O2 Ba3 P3 109.56(5) . 2_665
O3 Ba3 P3 93.83(4) . 2_665
O7 Ba3 P3 100.90(4) . 2_665
O10 Ba3 P3 61.21(4) 2_665 2_665
P1 Ba3 P3 109.179(19) . 2_665
P4 Ba3 P3 49.227(19) 2_665 2_665
O2 P1 O3 114.01(13) . .
O2 P1 O1 112.38(13) . .
O3 P1 O1 104.86(12) . .
O2 P1 C2 107.62(14) . .
O3 P1 C2 109.40(13) . .
O1 P1 C2 108.44(14) . .
O2 P1 Ba3 59.00(9) . .
O3 P1 Ba3 60.86(9) . .
O1 P1 Ba3 148.83(10) . .
C2 P1 Ba3 102.59(10) . .
O2 P1 Ba2 129.24(10) . .
O3 P1 Ba2 57.78(8) . .
O1 P1 Ba2 47.09(9) . .
C2 P1 Ba2 122.57(11) . .
Ba3 P1 Ba2 112.01(2) . .
O4 P2 O6 116.59(13) . .
O4 P2 O5 112.59(14) . .
O6 P2 O5 104.79(13) . .
O4 P2 C3 106.81(13) . .
O6 P2 C3 111.44(13) . .
O5 P2 C3 103.97(13) . .
O7 P3 O8 115.88(14) . .
O7 P3 O9 110.39(12) . .
O8 P3 O9 109.41(14) . .
O7 P3 C1 107.82(13) . .
O8 P3 C1 107.93(13) . .
O9 P3 C1 104.80(14) . .
O7 P3 Ba3 42.48(8) . 2_665
O8 P3 Ba3 80.74(11) . 2_665
O9 P3 Ba3 149.36(9) . 2_665
C1 P3 Ba3 98.90(11) . 2_665
O11 P4 O10 114.84(13) . .
O11 P4 O12 112.74(12) . .
O10 P4 O12 104.96(12) . .
O11 P4 C1 109.61(13) . .
O10 P4 C1 107.35(12) . .
O12 P4 C1 106.87(14) . .
O11 P4 Ba2 122.74(10) . 2_565
O10 P4 Ba2 49.60(8) . 2_565
O12 P4 Ba2 56.39(8) . 2_565
C1 P4 Ba2 127.60(10) . 2_565
O11 P4 Ba3 54.14(9) . 2_665
O10 P4 Ba3 66.78(9) . 2_665
O12 P4 Ba3 150.62(10) . 2_665
C1 P4 Ba3 102.47(10) . 2_665
Ba2 P4 Ba3 105.62(2) 2_565 2_665
O15 P5 O13 114.58(13) . .
O15 P5 O14 111.39(12) . .
O13 P5 O14 105.03(11) . .
O15 P5 C3 110.65(13) . 2_565
O13 P5 C3 109.09(13) . 2_565
O14 P5 C3 105.59(13) . 2_565
O15 P5 Ba1 60.35(9) . .
O13 P5 Ba1 54.53(9) . .
O14 P5 Ba1 119.88(9) . .
C3 P5 Ba1 133.98(10) 2_565 .
O15 P5 Ba2 115.97(9) . .
O13 P5 Ba2 46.80(8) . .
O14 P5 Ba2 60.83(8) . .
C3 P5 Ba2 133.22(9) 2_565 .
Ba1 P5 Ba2 71.061(16) . .
O17 P6 O18 116.59(13) . .
O17 P6 O16 110.91(16) . .
O18 P6 O16 105.84(15) . .
O17 P6 C2 107.08(14) . .
O18 P6 C2 108.41(14) . .
O16 P6 C2 107.71(15) . .
P1 O1 Ba2 108.77(11) . .
P1 O1 H1A 125.6 . .
Ba2 O1 H1A 125.6 . .
P1 O2 Ba2 139.57(13) . 2_675
P1 O2 Ba3 95.35(10) . .
Ba2 O2 Ba3 103.48(7) 2_675 .
P1 O3 Ba1 130.77(12) . .
P1 O3 Ba3 93.40(10) . .
Ba1 O3 Ba3 107.03(6) . .
P1 O3 Ba2 98.24(10) . .
Ba1 O3 Ba2 88.24(6) . .
Ba3 O3 Ba2 147.12(8) . .
P2 O4 Ba2 137.46(12) . .
P2 O4 Ba1 123.94(11) . .
Ba2 O4 Ba1 97.00(7) . .
P2 O5 H1 109.5 . .
P2 O6 Ba3 134.82(12) . 1_455
P3 O7 Ba3 115.48(11) . 2_665
P3 O7 Ba1 114.66(11) . .
Ba3 O7 Ba1 102.59(7) 2_665 .
P3 O7 Ba3 127.30(11) . .
Ba3 O7 Ba3 94.81(6) 2_665 .
Ba1 O7 Ba3 97.70(6) . .
P3 O9 H2 109.5 . .
P4 O10 Ba2 105.72(10) . 2_565
P4 O10 Ba1 124.39(12) . .
Ba2 O10 Ba1 109.62(7) 2_565 .
P4 O10 Ba3 87.91(10) . 2_665
Ba2 O10 Ba3 136.98(8) 2_565 2_665
Ba1 O10 Ba3 94.03(6) . 2_665
P4 O11 Ba2 147.99(13) . 1_545
P4 O11 Ba3 101.17(10) . 2_665
Ba2 O11 Ba3 104.66(7) 1_545 2_665
P4 O12 Ba2 96.96(10) . 2_565
P4 O12 H12A 131.2 . .
Ba2 O12 H12A 131.8 2_565 .
P5 O13 Ba2 109.69(10) . .
P5 O13 Ba1 124.02(11) . 2_565
Ba2 O13 Ba1 108.81(7) . 2_565
P5 O13 Ba1 100.36(10) . .
Ba2 O13 Ba1 93.02(6) . .
Ba1 O13 Ba1 116.46(7) 2_565 .
P5 O14 Ba2 92.92(10) . .
P5 O14 H14A 133.6 . .
Ba2 O14 H14A 133.4 . .
P5 O15 Ba3 146.80(13) . 2_665
P5 O15 Ba1 94.44(10) . .
Ba3 O15 Ba1 102.10(7) 2_665 .
P6 O16 H3 109.5 . .
P6 O17 Ba3 127.14(12) . .
C2 O19 Ba1 129.91(19) . .
C2 O19 H19A 115.0 . .
Ba1 O19 H19A 115.1 . .
C3 O20 Ba1 113.37(16) . .
C3 O20 H20A 123.6 . .
Ba1 O20 H20A 123.1 . .
C1 O21 Ba1 114.29(17) . .
C1 O21 H21A 122.6 . .
Ba1 O21 H21A 123.1 . .
O21 C1 C4 110.7(3) . .
O21 C1 P3 105.09(18) . .
C4 C1 P3 112.2(2) . .
O21 C1 P4 107.2(2) . .
C4 C1 P4 112.8(2) . .
P3 C1 P4 108.48(16) . .
O19 C2 C5 112.3(3) . .
O19 C2 P6 103.7(2) . .
C5 C2 P6 111.7(2) . .
O19 C2 P1 105.5(2) . .
C5 C2 P1 112.3(2) . .
P6 C2 P1 110.91(17) . .
O20 C3 C6 110.6(2) . .
O20 C3 P5 103.58(18) . 2_565
C6 C3 P5 112.4(2) . 2_565
O20 C3 P2 106.09(19) . .
C6 C3 P2 111.6(2) . .
P5 C3 P2 112.04(16) 2_565 .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
H4 O1W H5 115.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O3 2.758(2) .
Ba1 O10 2.769(2) .
Ba1 O13 2.794(2) 2_565
Ba1 O4 2.817(2) .
Ba1 O21 2.819(2) .
Ba1 O20 2.888(2) .
Ba1 O13 2.895(2) .
Ba1 O19 2.914(2) .
Ba1 O7 2.931(2) .
Ba1 O15 3.048(2) .
Ba1 P5 3.4969(9) .
Ba1 Ba2 4.1014(4) .
Ba2 O4 2.657(2) .
Ba2 O2 2.675(2) 2_675
Ba2 O11 2.685(2) 1_565
Ba2 O10 2.753(2) 2_565
Ba2 O13 2.756(2) .
Ba2 O1 2.825(2) .
Ba2 O12 2.920(2) 2_565
Ba2 O14 3.113(2) .
Ba2 O3 3.121(2) .
Ba2 P4 3.4803(9) 2_565
Ba2 P5 3.5601(8) .
Ba2 P1 3.6517(9) .
Ba3 O15 2.614(2) 2_665
Ba3 O17 2.693(2) .
Ba3 O7 2.720(2) 2_665
Ba3 O6 2.790(2) 1_655
Ba3 O11 2.915(2) 2_665
Ba3 O2 2.968(2) .
Ba3 O3 3.017(2) .
Ba3 O7 3.232(2) .
Ba3 O10 3.245(2) 2_665
Ba3 P1 3.4479(8) .
Ba3 P4 3.5290(9) 2_665
Ba3 P3 3.6357(10) 2_665
P1 O2 1.499(2) .
P1 O3 1.500(2) .
P1 O1 1.577(2) .
P1 C2 1.850(3) .
P2 O4 1.490(2) .
P2 O6 1.511(2) .
P2 O5 1.577(2) .
P2 C3 1.847(3) .
P3 O7 1.512(2) .
P3 O8 1.516(2) .
P3 O9 1.560(2) .
P3 C1 1.837(3) .
P3 Ba3 3.6358(10) 2_665
P4 O11 1.502(2) .
P4 O10 1.510(2) .
P4 O12 1.573(2) .
P4 C1 1.843(3) .
P4 Ba2 3.4802(9) 2_565
P4 Ba3 3.5290(9) 2_665
P5 O15 1.494(2) .
P5 O13 1.508(2) .
P5 O14 1.577(2) .
P5 C3 1.836(3) 2_565
P6 O17 1.495(2) .
P6 O18 1.498(2) .
P6 O16 1.579(3) .
P6 C2 1.829(3) .
O1 H1A 0.8503 .
O2 Ba2 2.675(2) 2_675
O5 H1 0.8200 .
O6 Ba3 2.790(2) 1_455
O7 Ba3 2.720(2) 2_665
O9 H2 0.8200 .
O10 Ba2 2.753(2) 2_565
O10 Ba3 3.245(2) 2_665
O11 Ba2 2.685(2) 1_545
O11 Ba3 2.915(2) 2_665
O12 Ba2 2.920(2) 2_565
O12 H12A 0.8503 .
O13 Ba1 2.794(2) 2_565
O14 H14A 0.8500 .
O15 Ba3 2.614(2) 2_665
O16 H3 0.8201 .
O19 C2 1.445(4) .
O19 H19A 0.8499 .
O20 C3 1.460(3) .
O20 H20A 0.8499 .
O21 C1 1.451(3) .
O21 H21A 0.8498 .
C1 C4 1.535(4) .
C2 C5 1.529(5) .
C3 C6 1.530(4) .
C3 P5 1.836(3) 2_565
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
O1W H4 0.9515 .
O1W H5 0.8501 .
