#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:59:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179607 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/71/4507103.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_4507103
loop_
_publ_author_name
'Adelani, Pius O.'
'Albrecht-Schmitt, Thomas E.'
_publ_section_title
;
 Layered Uranyl Coordination Polymers Rigidly Pillared by Diphosphonates
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5800
_journal_paper_doi               10.1021/cg301387p
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C12 H8 Ba O22 P4 U3, 5(O)'
_chemical_formula_sum            'C12 H8 Ba O27 P4 U3'
_chemical_formula_weight         1559.49
_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                95.9270(10)
_cell_angle_beta                 99.6810(10)
_cell_angle_gamma                114.1940(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5213(9)
_cell_length_b                   10.5817(10)
_cell_length_c                   18.3319(18)
_cell_measurement_reflns_used    8493
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.23
_cell_volume                     1630.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16390
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.345
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.087
_refine_diff_density_max         2.628
_refine_diff_density_min         -1.766
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.00010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0249
_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)+(0.0263P)²+5.4813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                6600
_reflns_number_total             7278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301387p_si_002.cif
_cod_data_source_block           p-1
_cod_database_code               4507103
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.29407(2) 0.81252(2) 0.257436(11) 0.00638(6) Uani 1 1 d . . .
U2 U 0.64642(2) 0.69363(2) 0.247190(11) 0.00656(6) Uani 1 1 d . . .
U3 U 0.00028(2) 0.24162(2) 0.247514(11) 0.00682(6) Uani 1 1 d . . .
Ba1 Ba 0.56914(4) 0.31604(4) 0.27747(2) 0.01447(8) Uani 1 1 d . . .
P1 P 0.64802(16) 1.03902(15) 0.32640(8) 0.0062(3) Uani 1 1 d . . .
P2 P 0.94670(16) 1.03636(15) 0.66519(8) 0.0073(3) Uani 1 1 d . . .
P3 P 0.30371(16) 0.48399(15) 0.15877(8) 0.0072(3) Uani 1 1 d . A .
P4 P 0.11606(16) 0.48527(15) -0.19303(8) 0.0066(3) Uani 1 1 d . . .
O1 O 0.2875(4) 0.8649(4) 0.1685(2) 0.0099(8) Uani 1 1 d . . .
O2 O 0.3041(4) 0.7630(4) 0.3471(2) 0.0105(8) Uani 1 1 d . . .
O3 O 0.6831(5) 0.7531(4) 0.1621(2) 0.0112(8) Uani 1 1 d . . .
O4 O 0.6039(5) 0.6260(4) 0.3303(2) 0.0118(8) Uani 1 1 d . . .
O5 O -0.1082(5) 0.0995(4) 0.1704(2) 0.0121(8) Uani 1 1 d . . .
O6 O 0.1086(5) 0.3832(4) 0.3258(2) 0.0135(8) Uani 1 1 d . . .
O7 O 0.5897(4) 0.8873(4) 0.2825(2) 0.0082(8) Uani 1 1 d . . .
O8 O 0.4941(4) 1.0566(4) 0.3192(2) 0.0080(8) Uani 1 1 d . . .
O9 O 0.7699(4) 1.1530(4) 0.2967(2) 0.0099(8) Uani 1 1 d . . .
O10 O 1.1174(5) 1.1465(4) 0.6846(2) 0.0125(8) Uani 1 1 d . . .
O11 O 0.8519(5) 1.0677(4) 0.7184(2) 0.0100(8) Uani 1 1 d . . .
O12 O 0.9317(5) 0.8875(4) 0.6671(2) 0.0133(9) Uani 1 1 d . . .
O13 O 0.3620(4) 0.6369(4) 0.2028(2) 0.0092(8) Uani 1 1 d . . .
O14 O 0.4504(5) 0.4564(4) 0.1797(2) 0.0090(8) Uani 1 1 d . . .
O15 O 0.1543(4) 0.3783(4) 0.1749(2) 0.0101(8) Uani 1 1 d . . .
O16 O 0.1413(4) 0.6338(4) -0.2039(2) 0.0100(8) Uani 1 1 d . . .
O17 O 0.2239(5) 0.4463(4) -0.2350(2) 0.0104(8) Uani 1 1 d . . .
O18 O -0.0553(4) 0.3751(4) -0.2181(2) 0.0096(8) Uani 1 1 d . . .
O19 O 0.2261(5) 0.1701(5) 0.2201(3) 0.0181(9) Uani 1 1 d . . .
O20 O 0.7997(9) 0.4384(7) 0.4072(4) 0.069(2) Uani 1 1 d . . .
O21 O 0.4055(6) 0.3399(6) 0.3897(3) 0.0370(13) Uani 1 1 d . . .
O22 O 0.5058(6) 0.1406(5) 0.1431(3) 0.0307(12) Uani 1 1 d . . .
O1W O 0.8885(13) 0.8667(11) 0.0635(6) 0.074(3) Uani 0.75 1 d P . .
O2W O 0.6834(15) 0.1576(14) 0.0281(7) 0.104(4) Uani 0.75 1 d P . .
O3W O 0.1243(12) 0.5852(9) 0.4451(5) 0.095(3) Uani 1 1 d . . .
O4W O 0.1750(9) 0.0645(7) 0.0696(4) 0.062(2) Uani 1 1 d . . .
O5W O 0.6422(15) 0.8911(11) 0.0354(6) 0.091(4) Uani 0.75 1 d P . .
O6W O 0.4029(13) 0.5915(8) 0.4566(4) 0.072(3) Uani 0.75 1 d P . .
C1 C 0.7328(7) 1.0467(6) 0.4232(3) 0.0087(11) Uani 1 1 d . . .
C2 C 0.6408(9) 0.9550(8) 0.4644(4) 0.0295(17) Uani 1 1 d U . .
H2A H 0.5355 0.8939 0.4422 0.035 Uiso 1 1 calc R . .
C3 C 0.7047(8) 0.9544(8) 0.5374(4) 0.0306(18) Uani 1 1 d . . .
H3A H 0.6417 0.8942 0.5645 0.037 Uiso 1 1 calc R . .
C4 C 0.8618(7) 1.0427(6) 0.5709(3) 0.0104(11) Uani 1 1 d . . .
C5 C 0.9521(8) 1.1378(7) 0.5321(3) 0.0195(13) Uani 1 1 d . . .
H5B H 1.0565 1.2004 0.5551 0.023 Uiso 1 1 calc R . .
C6 C 0.8866(8) 1.1402(7) 0.4581(3) 0.0183(13) Uani 1 1 d . . .
H6B H 0.9474 1.2054 0.4324 0.022 Uiso 1 1 calc R . .
C7 C 0.2593(7) 0.4853(6) 0.0597(3) 0.0094(11) Uani 1 1 d . . .
C8 C 0.3758(15) 0.5369(13) 0.0186(7) 0.016(3) Uani 0.50 1 d PU A 1
H8A H 0.4819 0.5706 0.0427 0.019 Uiso 0.50 1 calc PR A 1
C8A C 0.3296(13) 0.6119(12) 0.0311(6) 0.011(2) Uani 0.50 1 d PU A 2
H8AA H 0.4018 0.6947 0.0643 0.014 Uiso 0.50 1 calc PR A 2
C9 C 0.3356(14) 0.5384(13) -0.0562(6) 0.014(2) Uani 0.50 1 d PU A 1
H9A H 0.4147 0.5735 -0.0824 0.016 Uiso 0.50 1 calc PR A 1
C9A C 0.2926(14) 0.6137(13) -0.0446(6) 0.013(2) Uani 0.50 1 d P A 2
H9AA H 0.3417 0.6956 -0.0630 0.016 Uiso 0.50 1 calc PR A 2
C10 C 0.1782(7) 0.4882(6) -0.0937(3) 0.0112(11) Uani 1 1 d . . .
C11 C 0.1114(15) 0.3631(13) -0.0672(7) 0.016(2) Uani 0.50 1 d P A 1
H11A H 0.0806 0.2709 -0.0911 0.019 Uiso 0.50 1 calc PR A 1
C11A C 0.0597(14) 0.4282(14) -0.0543(7) 0.018(3) Uani 0.50 1 d P A 2
H11B H -0.0413 0.4238 -0.0613 0.022 Uiso 0.50 1 calc PR A 2
C12 C 0.1008(14) 0.4254(13) 0.0229(6) 0.013(2) Uani 0.50 1 d P A 1
H12A H 0.0133 0.4199 0.0411 0.016 Uiso 0.50 1 calc PR A 1
C12A C 0.1533(15) 0.3659(13) 0.0098(7) 0.017(3) Uani 0.50 1 d P A 2
H12B H 0.1361 0.2730 0.0106 0.020 Uiso 0.50 1 calc PR A 2
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'
U U -9.6767 9.6646 '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
O1 U1 O2 178.91(19) . .
O1 U1 O18 93.47(16) . 2_565
O2 U1 O18 87.62(16) . 2_565
O1 U1 O11 86.79(15) . 2_676
O2 U1 O11 93.24(15) . 2_676
O18 U1 O11 83.77(14) 2_565 2_676
O1 U1 O13 86.24(15) . .
O2 U1 O13 94.08(15) . .
O18 U1 O13 78.36(13) 2_565 .
O11 U1 O13 160.36(14) 2_676 .
O1 U1 O8 89.92(15) . .
O2 U1 O8 89.03(15) . .
O18 U1 O8 158.42(12) 2_565 .
O11 U1 O8 75.14(13) 2_676 .
O13 U1 O8 123.16(12) . .
O1 U1 O7 92.83(15) . .
O2 U1 O7 86.34(15) . .
O18 U1 O7 143.69(12) 2_565 .
O11 U1 O7 132.29(13) 2_676 .
O13 U1 O7 66.44(13) . .
O8 U1 O7 57.15(12) . .
O1 U1 P1 93.87(13) . .
O2 U1 P1 85.06(13) . .
O18 U1 P1 169.91(10) 2_565 .
O11 U1 P1 103.54(10) 2_676 .
O13 U1 P1 95.23(10) . .
O8 U1 P1 28.50(8) . .
O7 U1 P1 28.82(9) . .
O1 U1 U2 95.42(12) . .
O2 U1 U2 84.27(12) . .
O18 U1 U2 110.70(9) 2_565 .
O11 U1 U2 165.14(10) 2_676 .
O13 U1 U2 34.33(9) . .
O8 U1 U2 90.14(8) . .
O7 U1 U2 33.05(8) . .
P1 U1 U2 61.68(3) . .
O3 U2 O4 177.39(18) . .
O3 U2 O10 93.10(16) . 2_776
O4 U2 O10 89.17(16) . 2_776
O3 U2 O17 92.07(15) . 2_665
O4 U2 O17 86.90(15) . 2_665
O10 U2 O17 83.77(14) 2_776 2_665
O3 U2 O7 89.36(15) . .
O4 U2 O7 92.35(15) . .
O10 U2 O7 78.72(14) 2_776 .
O17 U2 O7 162.49(14) 2_665 .
O3 U2 O14 92.63(16) . .
O4 U2 O14 84.77(16) . .
O10 U2 O14 155.11(13) 2_776 .
O17 U2 O14 71.83(13) 2_665 .
O7 U2 O14 125.55(12) . .
O3 U2 O13 89.67(15) . .
O4 U2 O13 89.17(15) . .
O10 U2 O13 145.91(13) 2_776 .
O17 U2 O13 130.11(13) 2_665 .
O7 U2 O13 67.33(13) . .
O14 U2 O13 58.29(12) . .
O3 U2 P3 88.56(13) . .
O4 U2 P3 89.28(13) . .
O10 U2 P3 175.23(10) 2_776 .
O17 U2 P3 100.64(10) 2_665 .
O7 U2 P3 96.84(9) . .
O14 U2 P3 28.99(9) . .
O13 U2 P3 29.54(9) . .
O3 U2 Ba1 123.33(13) . .
O4 U2 Ba1 54.47(13) . .
O10 U2 Ba1 111.47(10) 2_776 .
O17 U2 Ba1 44.90(10) 2_665 .
O7 U2 Ba1 143.62(9) . .
O14 U2 Ba1 46.54(8) . .
O13 U2 Ba1 94.92(9) . .
P3 U2 Ba1 71.10(3) . .
O3 U2 U1 95.47(12) . .
O4 U2 U1 84.81(12) . .
O10 U2 U1 113.23(10) 2_776 .
O17 U2 U1 160.89(10) 2_665 .
O7 U2 U1 35.52(9) . .
O14 U2 U1 90.27(9) . .
O13 U2 U1 32.76(9) . .
P3 U2 U1 62.12(3) . .
Ba1 U2 U1 117.347(8) . .
O5 U3 O6 179.33(17) . .
O5 U3 O15 92.38(16) . .
O6 U3 O15 88.26(16) . .
O5 U3 O16 91.73(16) . 2_565
O6 U3 O16 88.61(16) . 2_565
O15 U3 O16 77.24(13) . 2_565
O5 U3 O12 97.39(16) . 2_666
O6 U3 O12 82.05(16) . 2_666
O15 U3 O12 127.77(14) . 2_666
O16 U3 O12 152.62(13) 2_565 2_666
O5 U3 O9 86.02(16) . 1_445
O6 U3 O9 93.50(16) . 1_445
O15 U3 O9 152.85(13) . 1_445
O16 U3 O9 75.72(13) 2_565 1_445
O12 U3 O9 79.21(13) 2_666 1_445
O5 U3 O19 79.36(16) . .
O6 U3 O19 100.73(16) . .
O15 U3 O19 66.13(13) . .
O16 U3 O19 141.69(13) 2_565 .
O12 U3 O19 65.63(13) 2_666 .
O9 U3 O19 139.42(13) 1_445 .
O20 Ba1 O22 139.2(2) . .
O20 Ba1 O8 89.08(16) . 1_545
O22 Ba1 O8 77.42(13) . 1_545
O20 Ba1 O17 79.24(18) . 2_665
O22 Ba1 O17 94.46(13) . 2_665
O8 Ba1 O17 151.36(11) 1_545 2_665
O20 Ba1 O14 126.51(15) . .
O22 Ba1 O14 80.83(13) . .
O8 Ba1 O14 142.40(11) 1_545 .
O17 Ba1 O14 60.04(11) 2_665 .
O20 Ba1 O21 75.6(2) . .
O22 Ba1 O21 137.23(15) . .
O8 Ba1 O21 80.24(13) 1_545 .
O17 Ba1 O21 120.97(14) 2_665 .
O14 Ba1 O21 96.01(13) . .
O20 Ba1 O19 142.7(2) . .
O22 Ba1 O19 71.77(14) . .
O8 Ba1 O19 77.40(11) 1_545 .
O17 Ba1 O19 126.57(11) 2_665 .
O14 Ba1 O19 66.78(11) . .
O21 Ba1 O19 68.01(14) . .
O20 Ba1 O9 70.23(16) . 1_545
O22 Ba1 O9 71.45(13) . 1_545
O8 Ba1 O9 51.04(10) 1_545 1_545
O17 Ba1 O9 100.32(10) 2_665 1_545
O14 Ba1 O9 144.83(10) . 1_545
O21 Ba1 O9 119.01(13) . 1_545
O19 Ba1 O9 121.34(11) . 1_545
O20 Ba1 O16 83.0(2) . 2_665
O22 Ba1 O16 63.99(13) . 2_665
O8 Ba1 O16 104.26(10) 1_545 2_665
O17 Ba1 O16 48.73(10) 2_665 2_665
O14 Ba1 O16 93.00(10) . 2_665
O21 Ba1 O16 158.10(13) . 2_665
O19 Ba1 O16 133.81(11) . 2_665
O9 Ba1 O16 55.69(10) 1_545 2_665
O20 Ba1 O4 71.72(15) . .
O22 Ba1 O4 136.69(12) . .
O8 Ba1 O4 143.47(10) 1_545 .
O17 Ba1 O4 56.34(10) 2_665 .
O14 Ba1 O4 57.52(10) . .
O21 Ba1 O4 65.22(13) . .
O19 Ba1 O4 99.05(11) . .
O9 Ba1 O4 138.49(10) 1_545 .
O16 Ba1 O4 103.85(10) 2_665 .
O20 Ba1 P1 76.60(13) . 1_545
O22 Ba1 P1 75.08(11) . 1_545
O8 Ba1 P1 25.40(8) 1_545 1_545
O17 Ba1 P1 126.02(8) 2_665 1_545
O14 Ba1 P1 155.44(8) . 1_545
O21 Ba1 P1 98.40(11) . 1_545
O19 Ba1 P1 100.59(8) . 1_545
O9 Ba1 P1 25.84(7) 1_545 1_545
O16 Ba1 P1 80.78(7) 2_665 1_545
O4 Ba1 P1 147.04(7) . 1_545
O20 Ba1 P4 82.94(18) . 2_665
O22 Ba1 P4 76.92(10) . 2_665
O8 Ba1 P4 129.35(8) 1_545 2_665
O17 Ba1 P4 23.83(8) 2_665 2_665
O14 Ba1 P4 73.36(8) . 2_665
O21 Ba1 P4 143.27(12) . 2_665
O19 Ba1 P4 132.19(9) . 2_665
O9 Ba1 P4 79.51(7) 1_545 2_665
O16 Ba1 P4 25.18(7) 2_665 2_665
O4 Ba1 P4 79.99(7) . 2_665
P1 Ba1 P4 105.19(3) 1_545 2_665
O9 P1 O8 111.4(2) . .
O9 P1 O7 114.9(2) . .
O8 P1 O7 102.6(2) . .
O9 P1 C1 108.3(2) . .
O8 P1 C1 111.0(2) . .
O7 P1 C1 108.5(2) . .
O9 P1 U1 134.19(16) . .
O8 P1 U1 50.70(15) . .
O7 P1 U1 52.29(14) . .
C1 P1 U1 117.43(19) . .
O9 P1 Ba1 61.54(15) . 1_565
O8 P1 Ba1 50.45(14) . 1_565
O7 P1 Ba1 130.45(15) . 1_565
C1 P1 Ba1 119.57(18) . 1_565
U1 P1 Ba1 92.90(3) . 1_565
O10 P2 O12 112.5(2) . .
O10 P2 O11 111.9(2) . .
O12 P2 O11 108.3(2) . .
O10 P2 C4 106.7(3) . .
O12 P2 C4 108.8(3) . .
O11 P2 C4 108.5(2) . .
O15 P3 O14 115.7(2) . .
O15 P3 O13 114.0(2) . .
O14 P3 O13 102.4(2) . .
O15 P3 C7 106.3(2) . .
O14 P3 C7 110.1(2) . .
O13 P3 C7 108.2(2) . .
O15 P3 U2 138.34(16) . .
O14 P3 U2 50.93(15) . .
O13 P3 U2 52.00(14) . .
C7 P3 U2 115.34(19) . .
O18 P4 O16 114.2(2) . .
O18 P4 O17 111.8(2) . .
O16 P4 O17 107.0(2) . .
O18 P4 C10 106.2(2) . .
O16 P4 C10 109.1(2) . .
O17 P4 C10 108.4(2) . .
O18 P4 Ba1 138.28(16) . 2_665
O16 P4 Ba1 61.07(15) . 2_665
O17 P4 Ba1 46.72(15) . 2_665
C10 P4 Ba1 114.40(19) . 2_665
U2 O4 Ba1 98.37(15) . .
P1 O7 U2 148.5(2) . .
P1 O7 U1 98.89(17) . .
U2 O7 U1 111.44(14) . .
P1 O8 U1 100.80(18) . .
P1 O8 Ba1 104.15(18) . 1_565
U1 O8 Ba1 132.75(14) . 1_565
P1 O9 U3 151.8(2) . 1_665
P1 O9 Ba1 92.62(17) . 1_565
U3 O9 Ba1 114.69(13) 1_665 1_565
P2 O10 U2 160.3(2) . 2_776
P2 O11 U1 146.0(2) . 2_676
P2 O12 U3 139.7(2) . 2_666
P3 O13 U1 147.6(2) . .
P3 O13 U2 98.46(17) . .
U1 O13 U2 112.91(15) . .
P3 O14 U2 100.08(18) . .
P3 O14 Ba1 139.7(2) . .
U2 O14 Ba1 94.12(12) . .
P3 O15 U3 155.8(2) . .
P4 O16 U3 141.1(2) . 2_565
P4 O16 Ba1 93.75(16) . 2_665
U3 O16 Ba1 112.66(13) 2_565 2_665
P4 O17 U2 146.6(2) . 2_665
P4 O17 Ba1 109.45(19) . 2_665
U2 O17 Ba1 99.20(13) 2_665 2_665
P4 O18 U1 171.3(2) . 2_565
U3 O19 Ba1 130.42(17) . .
C6 C1 C2 118.7(5) . .
C6 C1 P1 121.9(4) . .
C2 C1 P1 119.4(5) . .
C3 C2 C1 120.5(7) . .
C3 C2 H2A 119.7 . .
C1 C2 H2A 119.7 . .
C2 C3 C4 120.6(6) . .
C2 C3 H3A 119.7 . .
C4 C3 H3A 119.7 . .
C5 C4 C3 119.4(5) . .
C5 C4 P2 120.2(5) . .
C3 C4 P2 120.4(5) . .
C4 C5 C6 120.0(6) . .
C4 C5 H5B 120.0 . .
C6 C5 H5B 120.0 . .
C1 C6 C5 120.5(6) . .
C1 C6 H6B 119.7 . .
C5 C6 H6B 119.7 . .
C12A C7 C8 99.8(8) . .
C12 C7 C8 119.7(8) . .
C12A C7 C8A 118.0(8) . .
C12 C7 C8A 104.6(7) . .
C12A C7 P3 120.6(6) . .
C12 C7 P3 116.9(6) . .
C8 C7 P3 123.3(6) . .
C8A C7 P3 121.3(6) . .
C9 C8 C7 120.9(11) . .
C9 C8 H8A 119.6 . .
C7 C8 H8A 119.6 . .
C9A C8A C7 121.3(10) . .
C9A C8A H8AA 119.4 . .
C7 C8A H8AA 119.4 . .
C8 C9 C10 120.8(10) . .
C8 C9 H9A 119.6 . .
C10 C9 H9A 119.6 . .
C8A C9A C10 118.5(10) . .
C8A C9A H9AA 120.7 . .
C10 C9A H9AA 120.7 . .
C9 C10 C11 100.5(8) . .
C9 C10 C11A 118.9(8) . .
C11 C10 C9A 121.0(8) . .
C11A C10 C9A 105.3(8) . .
C9 C10 P4 123.3(6) . .
C11 C10 P4 118.2(6) . .
C11A C10 P4 117.8(6) . .
C9A C10 P4 120.9(6) . .
C10 C11 C12 101.6(9) . .
C10 C11 H11A 129.2 . .
C12 C11 H11A 129.2 . .
C10 C11A C12A 100.3(8) . .
C10 C11A H11B 129.8 . .
C12A C11A H11B 129.8 . .
C7 C12 C11 100.3(8) . .
C7 C12 H12A 129.8 . .
C11 C12 H12A 129.8 . .
C7 C12A C11A 103.1(9) . .
C7 C12A H12B 128.5 . .
C11A C12A H12B 128.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.775(4) .
U1 O2 1.775(4) .
U1 O18 2.255(4) 2_565
U1 O11 2.296(4) 2_676
U1 O13 2.386(4) .
U1 O8 2.494(4) .
U1 O7 2.535(4) .
U2 O3 1.776(4) .
U2 O4 1.787(4) .
U2 O10 2.232(4) 2_776
U2 O17 2.300(4) 2_665
U2 O7 2.379(4) .
U2 O14 2.461(4) .
U2 O13 2.487(4) .
U3 O5 1.768(4) .
U3 O6 1.778(4) .
U3 O15 2.310(4) .
U3 O16 2.346(4) 2_565
U3 O12 2.359(4) 2_666
U3 O9 2.378(4) 1_445
U3 O19 2.659(4) .
Ba1 O20 2.726(6) .
Ba1 O22 2.742(5) .
Ba1 O8 2.764(4) 1_545
Ba1 O17 2.769(4) 2_665
Ba1 O14 2.818(4) .
Ba1 O21 2.831(5) .
Ba1 O19 2.921(4) .
Ba1 O9 3.059(4) 1_545
Ba1 O16 3.146(4) 2_665
Ba1 O4 3.186(4) .
P1 O9 1.517(4) .
P1 O8 1.538(4) .
P1 O7 1.545(4) .
P1 C1 1.800(5) .
P2 O10 1.514(4) .
P2 O12 1.526(4) .
P2 O11 1.533(4) .
P2 C4 1.801(6) .
P3 O15 1.505(4) .
P3 O14 1.536(4) .
P3 O13 1.556(4) .
P3 C7 1.796(6) .
P4 O18 1.520(4) .
P4 O16 1.529(4) .
P4 O17 1.537(4) .
P4 C10 1.811(6) .
O8 Ba1 2.764(4) 1_565
O9 U3 2.378(4) 1_665
O9 Ba1 3.059(4) 1_565
O10 U2 2.232(4) 2_776
O11 U1 2.296(4) 2_676
O12 U3 2.359(4) 2_666
O16 U3 2.346(4) 2_565
O16 Ba1 3.146(4) 2_665
O17 U2 2.301(4) 2_665
O17 Ba1 2.769(4) 2_665
O18 U1 2.255(4) 2_565
C1 C6 1.379(8) .
C1 C2 1.398(8) .
C2 C3 1.376(9) .
C2 H2A 0.9300 .
C3 C4 1.384(9) .
C3 H3A 0.9300 .
C4 C5 1.379(8) .
C5 C6 1.402(8) .
C5 H5B 0.9300 .
C6 H6B 0.9300 .
C7 C12A 1.363(13) .
C7 C12 1.386(13) .
C7 C8 1.402(13) .
C7 C8A 1.431(12) .
C8 C9 1.364(16) .
C8 H8A 0.9300 .
C8A C9A 1.377(15) .
C8A H8AA 0.9300 .
C9 C10 1.388(13) .
C9 H9A 0.9300 .
C9A C10 1.414(13) .
C9A H9AA 0.9300 .
C10 C11 1.392(13) .
C10 C11A 1.407(13) .
C11 C12 1.750(17) .
C11 H11A 0.9300 .
C11A C12A 1.703(17) .
C11A H11B 0.9300 .
C12 H12A 0.9300 .
C12A H12B 0.9300 .
