#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:42:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179390 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/87/4328768.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_4328768
loop_
_publ_author_name
'Juan Diwu'
'Shuao Wang'
'Thomas E. Albrecht-Schmitt'
_publ_section_title
;
 Periodic Trends in Hexanuclear Actinide Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4088
_journal_page_last               4093
_journal_paper_doi               10.1021/ic2023242
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C36 H24 Cs4 N16 O79 P12 U6'
_chemical_formula_weight         4276.17
_chemical_name_common            'uranium 1,2-Phenyldiphosphonate cluster'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.55
_cell_angle_beta                 97.55
_cell_angle_gamma                97.55
_cell_formula_units_Z            2
_cell_length_a                   17.253(3)
_cell_length_b                   17.253(3)
_cell_length_c                   17.253(3)
_cell_measurement_reflns_used    7597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.20
_cell_volume                     4988.9(15)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29572
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    11.463
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   shelxprep
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.847
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagon plate'
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.194
_refine_diff_density_min         -6.816
_refine_diff_density_rms         0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0469
_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)+(0.0613P)²+134.2598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                6085
_reflns_number_total             7597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2023242_si_002_3.cif
_cod_data_source_block           U6-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4989.0(13)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4328768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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
U1 U 0.97547(2) -0.00401(2) 0.25021(2) 0.01033(10) Uani 1 1 d .
U2 U 0.74950(2) 0.51231(2) 0.45771(2) 0.01403(11) Uani 1 1 d .
P1 P 0.92871(15) 0.14298(15) 0.12785(15) 0.0106(5) Uani 1 1 d .
P2 P 0.78207(15) 0.06540(16) 0.22213(15) 0.0121(5) Uani 1 1 d .
P3 P 0.65681(15) 0.43110(16) 0.61293(16) 0.0139(5) Uani 1 1 d .
P4 P 0.68914(16) 0.49066(16) 0.24162(16) 0.0151(5) Uani 1 1 d .
O1 O 0.9649(4) -0.1391(4) 0.2597(4) 0.0150(15) Uani 1 1 d .
O2 O 0.8500(4) 0.0234(4) 0.2496(4) 0.0162(15) Uani 1 1 d .
O3 O 0.7643(5) 0.3850(4) 0.4712(4) 0.0195(16) Uani 1 1 d .
O4 O 0.9150(4) -0.0685(4) 0.1321(4) 0.0127(14) Uani 1 1 d .
O5 O 0.9829(4) 0.0995(4) 0.1786(4) 0.0118(14) Uani 1 1 d .
O6 O 0.6911(4) 0.4984(4) 0.5718(4) 0.0181(15) Uani 1 1 d .
O7 O 1.0877(4) -0.0210(4) 0.2002(4) 0.0127(14) Uani 1 1 d .
O8 O 0.9758(5) 0.1189(4) 0.3563(4) 0.0202(16) Uani 1 1 d .
O9 O 0.6317(4) 0.4468(4) 0.3987(4) 0.0179(15) Uani 1 1 d .
O10 O 0.7435(5) 0.5134(5) 0.3192(4) 0.0205(16) Uani 1 1 d .
O11 O 0.8771(5) 0.4784(5) 0.4076(5) 0.0240(17) Uani 1 1 d .
O12 O 1.0904(5) 0.1081(5) 0.3217(5) 0.0211(16) Uani 1 1 d .
O13 O 0.7232(5) 0.0566(5) 0.2829(4) 0.0193(16) Uani 1 1 d .
O14 O 0.6152(4) 0.4648(4) 0.6799(4) 0.0159(15) Uani 1 1 d .
O15 O 0.7377(5) 0.5160(5) 0.1757(5) 0.0203(16) Uani 1 1 d .
O16 O 0.8691(5) 0.6032(5) 0.4285(5) 0.0237(17) Uani 1 1 d .
O17 O 0.9605(5) 0.5631(6) 0.3631(6) 0.033(2) Uani 1 1 d .
O18 O 0.8692(5) 0.5234(6) 0.5671(6) 0.033(2) Uani 1 1 d .
O1W O 0.9541(5) 0.3493(6) 0.4565(6) 0.041(2) Uani 1 1 d .
O19 O 0.8113(5) 0.6268(5) 0.5721(5) 0.032(2) Uani 1 1 d .
C1 C 0.8786(6) 0.2033(6) 0.1930(6) 0.016(2) Uani 1 1 d .
C2 C 0.7380(6) 0.3889(6) 0.6580(6) 0.016(2) Uani 1 1 d .
N1 N 0.9048(5) 0.5494(6) 0.3984(6) 0.023(2) Uani 1 1 d .
N2 N 1.0000 0.0000 0.0000 0.047(9) Uani 1 6 d S
O2W O 0.5734(5) 0.0165(7) 0.2494(5) 0.039(2) Uani 1 1 d .
O20 O 1.0786(6) 0.2035(6) 0.4141(7) 0.051(3) Uani 1 1 d .
C3 C 0.8177(6) 0.1696(6) 0.2337(6) 0.015(2) Uani 1 1 d .
N3 N 1.0486(6) 0.1444(6) 0.3650(6) 0.025(2) Uani 1 1 d .
C4 C 0.7615(7) 0.4108(7) 0.7397(6) 0.022(2) Uani 1 1 d .
H4A H 0.7328 0.4444 0.7690 0.026 Uiso 1 1 calc R
N4 N 0.8678(7) 0.5939(9) 0.5987(7) 0.041(3) Uani 1 1 d .
C5 C 0.7825(6) 0.3393(6) 0.6156(6) 0.016(2) Uani 1 1 d .
C6 C 0.7876(6) 0.2218(7) 0.2868(6) 0.018(2) Uani 1 1 d .
H6A H 0.7480 0.2014 0.3153 0.021 Uiso 1 1 calc R
C7 C 0.8714(7) 0.3329(7) 0.2598(7) 0.023(2) Uani 1 1 d .
H7A H 0.8898 0.3882 0.2691 0.027 Uiso 1 1 calc R
C8 C 0.8491(7) 0.3150(7) 0.6557(6) 0.020(2) Uani 1 1 d .
H8A H 0.8797 0.2830 0.6270 0.024 Uiso 1 1 calc R
C9 C 0.8141(7) 0.3027(7) 0.2990(6) 0.023(2) Uani 1 1 d .
H9A H 0.7920 0.3369 0.3349 0.027 Uiso 1 1 calc R
C10 C 0.8263(7) 0.3841(8) 0.7785(7) 0.027(3) Uani 1 1 d .
H10A H 0.8404 0.3981 0.8342 0.032 Uiso 1 1 calc R
C11 C 0.8707(7) 0.3370(7) 0.7361(7) 0.027(3) Uani 1 1 d .
H11A H 0.9158 0.3200 0.7626 0.032 Uiso 1 1 calc R
C12 C 0.9033(7) 0.2841(7) 0.2064(7) 0.023(2) Uani 1 1 d .
H12A H 0.9426 0.3063 0.1786 0.028 Uiso 1 1 calc R
O21 O 0.9185(7) 0.6261(10) 0.6539(8) 0.084(5) Uani 1 1 d .
O3W O 0.6486(14) 0.6486(14) 0.6486(14) 0.202(13) Uani 1 3 d S
N5 N 0.5000 0.5000 0.5000 0.056(10) Uani 1 6 d S
O22 O 1.0516(5) -0.0307(5) 0.3835(5) 0.0210(16) Uani 1 1 d .
O23 O 0.9240(4) -0.0384(4) 0.3776(4) 0.0177(15) Uani 1 1 d .
N6 N 0.9896(6) -0.0523(5) 0.4126(5) 0.0190(19) Uani 1 1 d .
O24 O 0.9913(6) -0.0846(5) 0.4724(5) 0.029(2) Uani 1 1 d .
Cs1 Cs 0.83073(5) 0.08077(5) 0.45537(5) 0.0349(2) Uani 1 1 d .
Cs2 Cs 1.15607(8) 0.15607(8) 0.15607(8) 0.0498(4) Uani 1 3 d S
N7 N 0.6486(14) 0.6486(14) 0.6486(14) 0.202(13) Uani 1.20 3 d SP
O4W O 1.2417(9) 0.2133(10) 0.3854(13) 0.036(5) Uani 0.60 1 d P
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'
N N 0.0061 0.0033 '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'
Cs Cs -0.3680 2.1192 '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'
H H 0.0000 0.0000 '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
O4 U1 O7 84.3(2) . .
O4 U1 O2 78.2(3) . .
O7 U1 O2 156.6(3) . .
O4 U1 O5 80.8(2) . .
O7 U1 O5 80.9(2) . .
O2 U1 O5 81.1(3) . .
O4 U1 O1 73.6(2) . .
O7 U1 O1 85.1(3) . .
O2 U1 O1 104.4(3) . .
O5 U1 O1 151.9(2) . .
O4 U1 O23 119.8(2) . .
O7 U1 O23 132.8(2) . .
O2 U1 O23 70.2(2) . .
O5 U1 O23 138.6(2) . .
O1 U1 O23 66.9(2) . .
O4 U1 O8 143.7(2) . .
O7 U1 O8 119.2(2) . .
O2 U1 O8 70.5(3) . .
O5 U1 O8 76.8(2) . .
O1 U1 O8 131.2(2) . .
O23 U1 O8 66.0(2) . .
O4 U1 O22 140.5(2) . .
O7 U1 O22 85.5(2) . .
O2 U1 O22 117.9(3) . .
O5 U1 O22 134.6(2) . .
O1 U1 O22 67.6(2) . .
O23 U1 O22 49.4(2) . .
O8 U1 O22 72.8(2) . .
O4 U1 O12 144.3(2) . .
O7 U1 O12 70.6(2) . .
O2 U1 O12 116.7(3) . .
O5 U1 O12 70.6(2) . .
O1 U1 O12 126.8(2) . .
O23 U1 O12 96.0(2) . .
O8 U1 O12 48.7(2) . .
O22 U1 O12 64.1(2) . .
O4 U1 Cs2 96.09(18) . .
O7 U1 Cs2 45.99(18) . .
O2 U1 Cs2 120.44(19) . .
O5 U1 Cs2 40.01(17) . .
O1 U1 Cs2 131.03(18) . .
O23 U1 Cs2 144.12(17) . .
O8 U1 Cs2 84.76(17) . .
O22 U1 Cs2 103.73(17) . .
O12 U1 Cs2 48.17(17) . .
O4 U1 Cs1 122.02(18) . .
O7 U1 Cs1 153.62(17) . .
O2 U1 Cs1 46.97(19) . .
O5 U1 Cs1 103.56(17) . .
O1 U1 Cs1 99.83(18) . .
O23 U1 Cs1 35.22(16) . .
O8 U1 Cs1 40.28(16) . .
O22 U1 Cs1 72.82(17) . .
O12 U1 Cs1 86.15(16) . .
Cs2 U1 Cs1 124.39(2) . .
O9 U2 O14 81.7(3) . 2
O9 U2 O3 78.5(3) . .
O14 U2 O3 151.9(3) 2 .
O9 U2 O6 81.8(3) . .
O14 U2 O6 78.2(3) 2 .
O3 U2 O6 79.4(3) . .
O9 U2 O10 72.4(3) . .
O14 U2 O10 89.2(3) 2 .
O3 U2 O10 103.4(3) . .
O6 U2 O10 152.7(3) . .
O9 U2 O16 140.8(3) . .
O14 U2 O16 90.1(3) 2 .
O3 U2 O16 117.8(3) . .
O6 U2 O16 134.0(3) . .
O10 U2 O16 69.2(3) . .
O9 U2 O18 148.1(3) . .
O14 U2 O18 115.7(3) 2 .
O3 U2 O18 74.8(3) . .
O6 U2 O18 76.6(3) . .
O10 U2 O18 130.6(3) . .
O16 U2 O18 68.9(3) . .
O9 U2 O11 120.3(3) . .
O14 U2 O11 138.1(3) 2 .
O3 U2 O11 69.8(3) . .
O6 U2 O11 135.8(3) . .
O10 U2 O11 67.9(3) . .
O16 U2 O11 49.7(3) . .
O18 U2 O11 65.5(3) . .
O9 U2 O19 140.5(3) . .
O14 U2 O19 66.8(3) 2 .
O3 U2 O19 119.8(3) . .
O6 U2 O19 69.3(3) . .
O10 U2 O19 127.6(3) . .
O16 U2 O19 65.2(3) . .
O18 U2 O19 49.1(3) . .
O11 U2 O19 99.2(3) . .
O7 P1 O4 112.2(4) 3_654 5_665
O7 P1 O5 109.2(4) 3_654 .
O4 P1 O5 111.3(4) 5_665 .
O7 P1 C1 106.1(4) 3_654 .
O4 P1 C1 109.7(5) 5_665 .
O5 P1 C1 108.2(4) . .
O7 P1 Cs2 59.2(3) 3_654 .
O4 P1 Cs2 127.8(3) 5_665 .
O5 P1 Cs2 50.1(3) . .
C1 P1 Cs2 122.3(4) . .
O1 P2 O2 115.2(4) 5_665 .
O1 P2 O13 110.4(4) 5_665 .
O2 P2 O13 105.9(4) . .
O1 P2 C3 110.9(4) 5_665 .
O2 P2 C3 108.6(4) . .
O13 P2 C3 105.3(5) . .
O1 P2 Cs1 158.2(3) 5_665 .
O2 P2 Cs1 66.1(3) . .
O13 P2 Cs1 51.7(3) . .
C3 P2 Cs1 87.8(3) . .
O9 P3 O14 111.9(4) 5_666 .
O9 P3 O6 110.5(4) 5_666 .
O14 P3 O6 109.5(4) . .
O9 P3 C2 110.2(5) 5_666 .
O14 P3 C2 106.8(4) . .
O6 P3 C2 107.8(5) . .
O10 P4 O3 115.1(5) . 6_666
O10 P4 O15 106.9(4) . .
O3 P4 O15 108.2(4) 6_666 .
O10 P4 C5 111.6(5) . 6_666
O3 P4 C5 108.4(5) 6_666 6_666
O15 P4 C5 106.0(4) . 6_666
P2 O1 U1 145.8(4) 6_656 .
P2 O2 U1 152.7(5) . .
P2 O2 Cs1 91.5(3) . .
U1 O2 Cs1 105.8(2) . .
P4 O3 U2 156.4(5) 5_666 .
P1 O4 U1 159.4(4) 6_656 .
P1 O5 U1 140.0(4) . .
P1 O5 Cs2 107.7(3) . .
U1 O5 Cs2 111.6(2) . .
P3 O6 U2 137.7(4) . .
P1 O7 U1 147.1(4) 2_645 .
P1 O7 Cs2 97.8(3) 2_645 .
U1 O7 Cs2 105.0(2) . .
N3 O8 U1 97.3(6) . .
N3 O8 Cs1 142.3(6) . .
U1 O8 Cs1 108.5(2) . .
P3 O9 U2 161.1(5) 6_666 .
P4 O10 U2 142.9(5) . .
N1 O11 U2 96.6(6) . .
N3 O12 U1 96.1(6) . .
N3 O12 Cs2 128.8(7) . .
U1 O12 Cs2 96.3(2) . .
P2 O13 Cs1 106.1(4) . .
P3 O14 U2 150.6(4) . 3
P4 O15 Cs1 132.1(4) . 6_666
N1 O16 U2 97.6(6) . .
N1 O17 Cs1 116.4(7) . 6_666
N4 O18 U2 97.5(7) . .
N4 O19 U2 96.4(8) . .
C12 C1 C3 119.8(9) . .
C12 C1 P1 117.8(8) . .
C3 C1 P1 122.3(8) . .
C4 C2 C5 118.3(10) . .
C4 C2 P3 117.3(8) . .
C5 C2 P3 124.3(8) . .
O17 N1 O16 123.1(10) . .
O17 N1 O11 122.1(10) . .
O16 N1 O11 114.8(9) . .
C6 C3 C1 117.0(10) . .
C6 C3 P2 119.3(8) . .
C1 C3 P2 123.7(8) . .
O20 N3 O8 121.2(10) . .
O20 N3 O12 121.0(10) . .
O8 N3 O12 117.8(9) . .
C10 C4 C2 121.0(11) . .
O21 N4 O19 122.8(15) . .
O21 N4 O18 120.3(14) . .
O19 N4 O18 116.9(10) . .
C8 C5 C2 119.7(10) . .
C8 C5 P4 118.9(8) . 5_666
C2 C5 P4 121.3(8) . 5_666
C9 C6 C3 121.6(10) . .
C9 C7 C12 120.7(11) . .
C11 C8 C5 120.8(10) . .
C7 C9 C6 120.2(10) . .
C4 C10 C11 120.3(11) . .
C8 C11 C10 119.9(11) . .
C1 C12 C7 120.7(10) . .
N6 O22 U1 95.1(6) . .
N6 O22 Cs1 90.4(6) . 4_756
U1 O22 Cs1 171.9(3) . 4_756
N6 O23 U1 96.7(6) . .
N6 O23 Cs1 121.7(6) . .
U1 O23 Cs1 115.5(3) . .
O24 N6 O22 122.6(10) . .
O24 N6 O23 120.3(10) . .
O22 N6 O23 117.1(9) . .
O24 N6 Cs1 53.3(6) . 4_756
O22 N6 Cs1 69.6(5) . 4_756
O23 N6 Cs1 170.8(6) . 4_756
N6 O24 Cs1 108.4(7) . 4_756
O23 Cs1 O15 141.0(2) . 5_666
O23 Cs1 O24 61.6(2) . 4_756
O15 Cs1 O24 98.7(2) 5_666 4_756
O23 Cs1 O13 84.92(19) . .
O15 Cs1 O13 92.7(2) 5_666 .
O24 Cs1 O13 138.6(2) 4_756 .
O23 Cs1 O8 53.2(2) . .
O15 Cs1 O8 87.8(2) 5_666 .
O24 Cs1 O8 57.5(2) 4_756 .
O13 Cs1 O8 83.52(19) . .
O23 Cs1 O17 119.7(2) . 5_666
O15 Cs1 O17 91.5(2) 5_666 5_666
O24 Cs1 O17 158.0(2) 4_756 5_666
O13 Cs1 O17 59.5(2) . 5_666
O8 Cs1 O17 142.9(2) . 5_666
O23 Cs1 O22 76.93(19) . 4_756
O15 Cs1 O22 109.16(19) 5_666 4_756
O24 Cs1 O22 38.2(2) 4_756 4_756
O13 Cs1 O22 158.02(19) . 4_756
O8 Cs1 O22 95.14(19) . 4_756
O17 Cs1 O22 119.8(2) 5_666 4_756
O23 Cs1 O2 48.74(18) . .
O15 Cs1 O2 108.47(18) 5_666 .
O24 Cs1 O2 97.54(19) 4_756 .
O13 Cs1 O2 41.38(17) . .
O8 Cs1 O2 48.22(17) . .
O17 Cs1 O2 97.7(2) 5_666 .
O22 Cs1 O2 124.89(17) 4_756 .
O23 Cs1 N6 66.81(19) . 4_756
O15 Cs1 N6 105.5(2) 5_666 4_756
O24 Cs1 N6 18.3(2) 4_756 4_756
O13 Cs1 N6 151.19(19) . 4_756
O8 Cs1 N6 75.3(2) . 4_756
O17 Cs1 N6 139.7(2) 5_666 4_756
O22 Cs1 N6 19.99(19) 4_756 4_756
O2 Cs1 N6 110.46(18) . 4_756
O23 Cs1 P2 70.77(14) . .
O15 Cs1 P2 93.31(15) 5_666 .
O24 Cs1 P2 116.93(16) 4_756 .
O13 Cs1 P2 22.19(13) . .
O8 Cs1 P2 61.41(14) . .
O17 Cs1 P2 81.67(17) 5_666 .
O22 Cs1 P2 147.32(14) 4_756 .
O2 Cs1 P2 22.43(11) . .
N6 Cs1 P2 131.90(15) 4_756 .
O23 Cs1 U1 29.24(14) . .
O15 Cs1 U1 115.04(14) 5_666 .
O24 Cs1 U1 70.50(15) 4_756 .
O13 Cs1 U1 68.64(13) . .
O8 Cs1 U1 31.22(13) . .
O17 Cs1 U1 122.44(16) 5_666 .
O22 Cs1 U1 99.20(13) 4_756 .
O2 Cs1 U1 27.26(11) . .
N6 Cs1 U1 83.34(14) 4_756 .
P2 Cs1 U1 48.77(4) . .
O5 Cs2 O5 90.73(18) 3_654 2_645
O5 Cs2 O5 90.74(18) 3_654 .
O5 Cs2 O5 90.73(18) 2_645 .
O5 Cs2 O7 114.09(18) 3_654 .
O5 Cs2 O7 45.17(17) 2_645 .
O5 Cs2 O7 54.39(17) . .
O5 Cs2 O7 54.39(17) 3_654 3_654
O5 Cs2 O7 114.09(18) 2_645 3_654
O5 Cs2 O7 45.17(17) . 3_654
O7 Cs2 O7 95.94(16) . 3_654
O5 Cs2 O7 45.17(17) 3_654 2_645
O5 Cs2 O7 54.39(17) 2_645 2_645
O5 Cs2 O7 114.09(18) . 2_645
O7 Cs2 O7 95.94(16) . 2_645
O7 Cs2 O7 95.94(16) 3_654 2_645
O5 Cs2 O12 92.38(18) 3_654 2_645
O5 Cs2 O12 52.22(18) 2_645 2_645
O5 Cs2 O12 142.84(19) . 2_645
O7 Cs2 O12 91.01(18) . 2_645
O7 Cs2 O12 145.90(18) 3_654 2_645
O7 Cs2 O12 50.07(17) 2_645 2_645
O5 Cs2 O12 52.22(18) 3_654 3_654
O5 Cs2 O12 142.84(19) 2_645 3_654
O5 Cs2 O12 92.38(18) . 3_654
O7 Cs2 O12 145.90(18) . 3_654
O7 Cs2 O12 50.07(17) 3_654 3_654
O7 Cs2 O12 91.01(18) 2_645 3_654
O12 Cs2 O12 118.28(6) 2_645 3_654
O5 Cs2 O12 142.84(19) 3_654 .
O5 Cs2 O12 92.38(18) 2_645 .
O5 Cs2 O12 52.22(18) . .
O7 Cs2 O12 50.07(17) . .
O7 Cs2 O12 91.01(18) 3_654 .
O7 Cs2 O12 145.90(18) 2_645 .
O12 Cs2 O12 118.28(6) 2_645 .
O12 Cs2 O12 118.28(6) 3_654 .
O5 Cs2 P1 72.06(13) 3_654 .
O5 Cs2 P1 102.51(13) 2_645 .
O5 Cs2 P1 22.19(13) . .
O7 Cs2 P1 74.40(12) . .
O7 Cs2 P1 22.99(12) 3_654 .
O7 Cs2 P1 105.76(13) 2_645 .
O12 Cs2 P1 151.07(15) 2_645 .
O12 Cs2 P1 71.59(14) 3_654 .
O12 Cs2 P1 71.13(14) . .
O5 Cs2 P1 102.51(13) 3_654 2_645
O5 Cs2 P1 22.19(13) 2_645 2_645
O5 Cs2 P1 72.06(13) . 2_645
O7 Cs2 P1 22.99(12) . 2_645
O7 Cs2 P1 105.76(13) 3_654 2_645
O7 Cs2 P1 74.40(12) 2_645 2_645
O12 Cs2 P1 71.13(14) 2_645 2_645
O12 Cs2 P1 151.07(15) 3_654 2_645
O12 Cs2 P1 71.59(14) . 2_645
P1 Cs2 P1 88.21(6) . 2_645
O5 Cs2 P1 22.19(13) 3_654 3_654
O5 Cs2 P1 72.06(13) 2_645 3_654
O5 Cs2 P1 102.51(13) . 3_654
O7 Cs2 P1 105.76(13) . 3_654
O7 Cs2 P1 74.40(12) 3_654 3_654
O7 Cs2 P1 22.99(12) 2_645 3_654
O12 Cs2 P1 71.59(14) 2_645 3_654
O12 Cs2 P1 71.13(14) 3_654 3_654
O12 Cs2 P1 151.07(15) . 3_654
P1 Cs2 P1 88.21(6) . 3_654
P1 Cs2 P1 88.21(6) 2_645 3_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O4 2.240(7) .
U1 O7 2.259(7) .
U1 O2 2.274(7) .
U1 O5 2.301(7) .
U1 O1 2.342(7) .
U1 O23 2.586(7) .
U1 O8 2.611(8) .
U1 O22 2.622(8) .
U1 O12 2.631(8) .
U1 Cs2 4.4969(12) .
U1 Cs1 4.7778(12) .
U2 O9 2.234(8) .
U2 O14 2.270(7) 2
U2 O3 2.282(7) .
U2 O6 2.352(7) .
U2 O10 2.380(7) .
U2 O16 2.568(8) .
U2 O18 2.577(8) .
U2 O11 2.577(8) .
U2 O19 2.608(9) .
P1 O7 1.522(7) 3_654
P1 O4 1.524(7) 5_665
P1 O5 1.531(7) .
P1 C1 1.810(10) .
P1 Cs2 3.862(3) .
P2 O1 1.510(7) 5_665
P2 O2 1.514(7) .
P2 O13 1.560(7) .
P2 C3 1.799(11) .
P2 Cs1 3.968(3) .
P3 O9 1.527(8) 5_666
P3 O14 1.529(8) .
P3 O6 1.533(8) .
P3 C2 1.796(11) .
P4 O10 1.504(8) .
P4 O3 1.512(8) 6_666
P4 O15 1.571(8) .
P4 C5 1.812(11) 6_666
O1 P2 1.509(7) 6_656
O2 Cs1 3.629(7) .
O3 P4 1.512(8) 5_666
O4 P1 1.524(7) 6_656
O5 Cs2 3.109(7) .
O7 P1 1.522(7) 2_645
O7 Cs2 3.348(7) .
O8 N3 1.256(12) .
O8 Cs1 3.257(8) .
O9 P3 1.527(8) 6_666
O11 N1 1.294(13) .
O12 N3 1.269(12) .
O12 Cs2 3.371(8) .
O13 Cs1 3.240(8) .
O14 U2 2.270(7) 3
O15 Cs1 3.125(8) 6_666
O16 N1 1.272(12) .
O17 N1 1.218(12) .
O17 Cs1 3.290(10) 6_666
O18 N4 1.270(16) .
O19 N4 1.256(15) .
C1 C12 1.382(15) .
C1 C3 1.440(15) .
C2 C4 1.403(14) .
C2 C5 1.418(14) .
O20 N3 1.242(13) .
C3 C6 1.397(15) .
C4 C10 1.388(16) .
N4 O21 1.223(15) .
C5 C8 1.403(15) .
C5 P4 1.812(11) 5_666
C6 C9 1.390(16) .
C7 C9 1.356(17) .
C7 C12 1.383(15) .
C8 C11 1.378(16) .
C10 C11 1.392(16) .
O22 N6 1.274(12) .
O22 Cs1 3.493(8) 4_756
O23 N6 1.278(12) .
O23 Cs1 3.054(7) .
N6 O24 1.234(12) .
N6 Cs1 3.726(10) 4_756
O24 Cs1 3.147(9) 4_756
Cs1 O15 3.125(8) 5_666
Cs1 O24 3.147(9) 4_756
Cs1 O17 3.290(10) 5_666
Cs1 O22 3.493(8) 4_756
Cs1 N6 3.726(10) 4_756
Cs2 O5 3.109(7) 3_654
Cs2 O5 3.109(7) 2_645
Cs2 O7 3.348(7) 3_654
Cs2 O7 3.348(7) 2_645
Cs2 O12 3.371(8) 2_645
Cs2 O12 3.371(8) 3_654
Cs2 P1 3.862(3) 2_645
Cs2 P1 3.862(3) 3_654
