#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/06/4500684.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_4500684
loop_
_publ_author_name
'Mihalcea, Ionut'
'Henry, Natacha'
'Loiseau, Thierry'
_publ_section_title
;
 Revisiting the Uranyl-phthalate System: Isolation and Crystal Structures
 of Two Types of Uranyl−Organic Frameworks (UOF)
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1940
_journal_paper_doi               10.1021/cg200106j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C16 H8 K O17 U3'
_chemical_formula_weight         1225.41
_chemical_name_common            'potassium uranyl phthalate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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                102.423(2)
_cell_angle_beta                 104.864(2)
_cell_angle_gamma                101.286(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1113(3)
_cell_length_b                   13.3625(5)
_cell_length_c                   13.6784(5)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.10
_cell_measurement_theta_min      2.58
_cell_volume                     1182.74(8)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART/SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38015
_diffrn_reflns_theta_full        31.37
_diffrn_reflns_theta_max         31.37
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    20.747
_exptl_absorpt_correction_T_max  0.5749
_exptl_absorpt_correction_T_min  0.1179
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.872
_refine_diff_density_min         -1.758
_refine_diff_density_rms         0.533
_refine_ls_extinction_coef       0.00101(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0443
_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)+(0.0612P)²+18.0184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                6187
_reflns_number_total             7705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200106j_si_001.cif
_cod_data_source_block           uft081_0m
_cod_original_formula_sum        'C16 H8 K1 O17 U3'
_cod_database_code               4500684
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
U1 U 0.52045(6) 0.91240(3) 0.09520(3) 0.02305(10) Uani 1 1 d .
U2 U 0.49568(6) 0.59159(3) 0.41530(3) 0.02012(10) Uani 1 1 d .
U3 U 0.31267(6) 0.28292(3) 0.27472(3) 0.01986(10) Uani 1 1 d .
K1 K 1.0000 1.0000 0.0000 0.0415(9) Uani 1 2 d S
K2 K 1.0654(8) 0.5720(4) 0.5732(4) 0.0344(10) Uiso 0.50 1 d P
O1 O 0.5582(14) 0.2781(7) 0.2703(7) 0.0357(18) Uani 1 1 d .
O2 O 0.2426(13) 0.5919(7) 0.4078(7) 0.0357(18) Uani 1 1 d .
O3 O 0.7485(14) 0.5962(7) 0.4163(7) 0.0378(19) Uani 1 1 d .
O4 O 0.2114(13) 0.2520(6) 0.0884(6) 0.0293(16) Uani 1 1 d .
O5 O 0.2258(13) 0.0940(6) 0.2317(6) 0.0291(16) Uani 1 1 d .
O6 O 0.4345(15) 0.4201(6) 0.4176(6) 0.035(2) Uani 1 1 d .
O7 O 0.3713(16) 0.4488(6) 0.2287(6) 0.038(2) Uani 1 1 d .
O8 O 0.3865(14) 0.2252(6) 0.4349(6) 0.0311(18) Uani 1 1 d .
O9 O 0.4558(15) 1.0018(7) 0.2474(6) 0.0362(19) Uani 1 1 d .
O10 O 0.7833(14) 0.9734(8) 0.1502(8) 0.043(2) Uani 1 1 d .
O11 O 0.5957(17) 0.7551(7) 0.0142(7) 0.042(2) Uani 1 1 d .
O12 O 0.0619(15) 0.2824(8) 0.2725(8) 0.042(2) Uani 1 1 d .
O13 O 0.5418(18) 0.9301(7) -0.0659(7) 0.045(3) Uani 1 1 d .
O14 O 0.2575(16) 0.8488(9) 0.0418(8) 0.049(2) Uani 1 1 d .
O15 O 0.554(2) 0.8017(7) 0.2157(7) 0.055(3) Uani 1 1 d .
O16 O 0.4144(14) 0.2155(6) 0.5928(6) 0.0320(18) Uani 1 1 d .
O17 O 0.4040(15) 0.6113(6) 0.2280(6) 0.0335(19) Uani 1 1 d .
C1 C 0.3559(17) 0.5156(7) 0.1765(8) 0.0228(19) Uani 1 1 d .
C2 C 0.3179(18) 0.0340(7) 0.2730(8) 0.026(2) Uani 1 1 d .
C3 C 0.2953(16) 0.2867(7) 0.0267(7) 0.0229(19) Uani 1 1 d .
C4 C 0.3637(16) 0.1690(8) 0.4971(8) 0.0232(19) Uani 1 1 d .
C5 C 0.2806(16) 0.4830(8) 0.0596(8) 0.025(2) Uani 1 1 d .
C6 C 0.2523(16) 0.3839(8) -0.0065(8) 0.0243(19) Uani 1 1 d .
C7 C 0.2798(14) 0.0503(8) 0.4579(8) 0.0219(18) Uani 1 1 d .
C8 C 0.2527(17) -0.0084(8) 0.3571(9) 0.025(2) Uani 1 1 d .
C9 C 0.2252(19) -0.0030(10) 0.5287(10) 0.034(3) Uani 1 1 d .
H9 H 0.2363 0.0366 0.5958 0.041 Uiso 1 1 calc R
C10 C 0.2373(17) 0.5658(9) 0.0138(9) 0.027(2) Uani 1 1 d .
H10 H 0.2536 0.6329 0.0573 0.032 Uiso 1 1 calc R
C11 C 0.171(2) 0.5472(10) -0.0948(9) 0.035(3) Uani 1 1 d .
H11 H 0.1452 0.6019 -0.1237 0.042 Uiso 1 1 calc R
C12 C 0.145(2) 0.4487(11) -0.1591(9) 0.040(3) Uani 1 1 d .
H12 H 0.0965 0.4358 -0.2318 0.048 Uiso 1 1 calc R
C13 C 0.157(2) -0.1099(10) 0.5025(11) 0.037(3) Uani 1 1 d .
H13 H 0.1312 -0.1437 0.5522 0.044 Uiso 1 1 calc R
C14 C 0.1892(19) 0.3676(9) -0.1159(8) 0.031(2) Uani 1 1 d .
H14 H 0.1769 0.3016 -0.1603 0.037 Uiso 1 1 calc R
C15 C 0.1771(19) -0.1189(9) 0.3280(11) 0.037(3) Uani 1 1 d .
H15 H 0.1601 -0.1589 0.2602 0.044 Uiso 1 1 calc R
C16 C 0.127(2) -0.1687(9) 0.4005(12) 0.040(3) Uani 1 1 d .
H16 H 0.0736 -0.2420 0.3806 0.048 Uiso 1 1 calc 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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 '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
O10 U1 O14 178.6(5) . .
O10 U1 O13 88.8(4) . .
O14 U1 O13 92.2(5) . .
O10 U1 O13 91.5(4) . 2_675
O14 U1 O13 89.8(5) . 2_675
O13 U1 O13 67.5(3) . 2_675
O10 U1 O9 92.1(4) . .
O14 U1 O9 87.8(4) . .
O13 U1 O9 141.4(3) . .
O13 U1 O9 73.9(3) 2_675 .
O10 U1 O11 88.6(4) . .
O14 U1 O11 90.7(5) . .
O13 U1 O11 74.5(3) . .
O13 U1 O11 142.0(3) 2_675 .
O9 U1 O11 144.1(3) . .
O10 U1 O15 88.7(5) . .
O14 U1 O15 89.9(5) . .
O13 U1 O15 145.4(3) . .
O13 U1 O15 147.1(3) 2_675 .
O9 U1 O15 73.2(3) . .
O11 U1 O15 70.9(3) . .
O10 U1 U1 90.2(3) . 2_675
O14 U1 U1 91.2(3) . 2_675
O13 U1 U1 33.9(2) . 2_675
O13 U1 U1 33.6(2) 2_675 2_675
O9 U1 U1 107.50(19) . 2_675
O11 U1 U1 108.4(2) . 2_675
O15 U1 U1 178.7(3) . 2_675
O10 U1 K1 40.7(3) . .
O14 U1 K1 140.0(3) . .
O13 U1 K1 48.9(3) . .
O13 U1 K1 83.5(3) 2_675 .
O9 U1 K1 127.2(2) . .
O11 U1 K1 72.2(2) . .
O15 U1 K1 116.2(3) . .
U1 U1 K1 62.482(10) 2_675 .
O10 U1 K1 138.4(3) . 1_455
O14 U1 K1 42.9(4) . 1_455
O13 U1 K1 82.1(3) . 1_455
O13 U1 K1 47.5(3) 2_675 1_455
O9 U1 K1 72.0(2) . 1_455
O11 U1 K1 126.8(3) . 1_455
O15 U1 K1 120.7(3) . 1_455
U1 U1 K1 60.621(10) 2_675 1_455
K1 U1 K1 123.103(9) . 1_455
O2 U2 O3 176.1(4) . .
O2 U2 O6 91.2(4) . .
O3 U2 O6 91.7(4) . .
O2 U2 O6 91.7(4) . 2_666
O3 U2 O6 91.7(4) . 2_666
O6 U2 O6 69.3(3) . 2_666
O2 U2 O17 85.7(4) . .
O3 U2 O17 90.7(4) . .
O6 U2 O17 112.6(3) . .
O6 U2 O17 176.9(3) 2_666 .
O2 U2 O16 92.5(3) . 2_666
O3 U2 O16 84.6(4) . 2_666
O6 U2 O16 175.9(3) . 2_666
O6 U2 O16 112.4(3) 2_666 2_666
O17 U2 O16 66.0(2) . 2_666
O2 U2 O7 90.8(4) . .
O3 U2 O7 88.1(4) . .
O6 U2 O7 64.3(2) . .
O6 U2 O7 133.5(2) 2_666 .
O17 U2 O7 48.5(2) . .
O16 U2 O7 113.9(2) 2_666 .
O2 U2 O8 87.9(4) . 2_666
O3 U2 O8 92.0(4) . 2_666
O6 U2 O8 133.3(2) . 2_666
O6 U2 O8 64.1(2) 2_666 2_666
O17 U2 O8 113.9(2) . 2_666
O16 U2 O8 48.7(2) 2_666 2_666
O7 U2 O8 162.4(2) . 2_666
O2 U2 C4 91.4(3) . 2_666
O3 U2 C4 86.9(4) . 2_666
O6 U2 C4 157.6(3) . 2_666
O6 U2 C4 88.5(3) 2_666 2_666
O17 U2 C4 89.8(3) . 2_666
O16 U2 C4 24.0(2) 2_666 2_666
O7 U2 C4 137.9(2) . 2_666
O8 U2 C4 24.7(2) 2_666 2_666
O2 U2 C1 87.8(4) . .
O3 U2 C1 89.7(4) . .
O6 U2 C1 88.6(2) . .
O6 U2 C1 157.9(3) 2_666 .
O17 U2 C1 24.0(2) . .
O16 U2 C1 89.8(2) 2_666 .
O7 U2 C1 24.5(2) . .
O8 U2 C1 137.9(2) 2_666 .
C4 U2 C1 113.7(3) 2_666 .
O2 U2 U2 91.8(3) . 2_666
O3 U2 U2 92.1(3) . 2_666
O6 U2 U2 34.65(18) . 2_666
O6 U2 U2 34.62(18) 2_666 2_666
O17 U2 U2 147.15(17) . 2_666
O16 U2 U2 146.83(17) 2_666 2_666
O7 U2 U2 98.91(16) . 2_666
O8 U2 U2 98.70(15) 2_666 2_666
C4 U2 U2 123.06(19) 2_666 2_666
C1 U2 U2 123.26(17) . 2_666
O2 U2 U3 89.5(3) . .
O3 U2 U3 91.8(3) . .
O6 U2 U3 27.60(18) . .
O6 U2 U3 96.85(19) 2_666 .
O17 U2 U3 84.97(17) . .
O16 U2 U3 150.64(16) 2_666 .
O7 U2 U3 36.76(16) . .
O8 U2 U3 160.68(15) 2_666 .
C4 U2 U3 174.58(18) 2_666 .
C1 U2 U3 61.03(17) . .
U2 U2 U3 62.235(11) 2_666 .
O12 U3 O1 176.9(5) . .
O12 U3 O6 90.9(4) . .
O1 U3 O6 92.2(4) . .
O12 U3 O5 90.5(4) . .
O1 U3 O5 87.5(3) . .
O6 U3 O5 138.3(3) . .
O12 U3 O4 89.4(4) . .
O1 U3 O4 88.1(4) . .
O6 U3 O4 138.2(3) . .
O5 U3 O4 83.6(3) . .
O12 U3 O7 93.2(4) . .
O1 U3 O7 87.6(4) . .
O6 U3 O7 69.0(3) . .
O5 U3 O7 152.4(3) . .
O4 U3 O7 69.2(3) . .
O12 U3 O8 93.5(4) . .
O1 U3 O8 88.0(4) . .
O6 U3 O8 68.6(3) . .
O5 U3 O8 69.7(2) . .
O4 U3 O8 153.1(3) . .
O7 U3 O8 137.1(3) . .
O12 U3 U2 90.4(3) . .
O1 U3 U2 92.1(3) . .
O6 U3 U2 28.17(19) . .
O5 U3 U2 166.42(18) . .
O4 U3 U2 109.99(18) . .
O7 U3 U2 40.95(18) . .
O8 U3 U2 96.71(17) . .
O12 U3 U2 90.1(3) . 2_666
O1 U3 U2 92.7(3) . 2_666
O6 U3 U2 27.79(19) . 2_666
O5 U3 U2 110.49(18) . 2_666
O4 U3 U2 165.93(18) . 2_666
O7 U3 U2 96.82(18) . 2_666
O8 U3 U2 40.90(17) . 2_666
U2 U3 U2 55.950(10) . 2_666
O12 U3 K2 146.9(4) . 2_766
O1 U3 K2 36.1(3) . 2_766
O6 U3 K2 56.0(3) . 2_766
O5 U3 K2 113.8(2) . 2_766
O4 U3 K2 114.3(2) . 2_766
O7 U3 K2 75.7(2) . 2_766
O8 U3 K2 75.9(2) . 2_766
U2 U3 K2 60.70(7) . 2_766
U2 U3 K2 61.18(7) 2_666 2_766
O12 U3 K2 33.8(4) . 2_666
O1 U3 K2 149.2(3) . 2_666
O6 U3 K2 57.1(3) . 2_666
O5 U3 K2 114.6(2) . 2_666
O4 U3 K2 114.4(2) . 2_666
O7 U3 K2 81.8(3) . 2_666
O8 U3 K2 80.6(2) . 2_666
U2 U3 K2 61.30(7) . 2_666
U2 U3 K2 60.29(7) 2_666 2_666
K2 U3 K2 113.09(12) 2_766 2_666
O12 U3 K1 82.6(3) . 1_445
O1 U3 K1 94.4(3) . 1_445
O6 U3 K1 172.9(3) . 1_445
O5 U3 K1 39.67(18) . 1_445
O4 U3 K1 44.97(18) . 1_445
O7 U3 K1 113.89(18) . 1_445
O8 U3 K1 108.95(17) . 1_445
U2 U3 K1 153.694(10) . 1_445
U2 U3 K1 148.701(10) 2_666 1_445
K2 U3 K1 130.47(7) 2_766 1_445
K2 U3 K1 116.34(7) 2_666 1_445
O10 K1 O10 180.0(4) . 2_775
O10 K1 O5 61.6(3) . 1_665
O10 K1 O5 118.4(3) 2_775 1_665
O10 K1 O5 118.4(3) . 2_665
O10 K1 O5 61.6(3) 2_775 2_665
O5 K1 O5 180.000(1) 1_665 2_665
O10 K1 O14 82.1(3) . 2_675
O10 K1 O14 97.9(3) 2_775 2_675
O5 K1 O14 102.0(3) 1_665 2_675
O5 K1 O14 78.0(3) 2_665 2_675
O10 K1 O14 97.9(3) . 1_655
O10 K1 O14 82.1(3) 2_775 1_655
O5 K1 O14 78.0(3) 1_665 1_655
O5 K1 O14 102.0(3) 2_665 1_655
O14 K1 O14 180.000(2) 2_675 1_655
O10 K1 O13 57.9(2) . .
O10 K1 O13 122.1(2) 2_775 .
O5 K1 O13 117.8(2) 1_665 .
O5 K1 O13 62.2(2) 2_665 .
O14 K1 O13 57.7(3) 2_675 .
O14 K1 O13 122.3(3) 1_655 .
O10 K1 O13 122.1(2) . 2_775
O10 K1 O13 57.9(2) 2_775 2_775
O5 K1 O13 62.2(2) 1_665 2_775
O5 K1 O13 117.8(2) 2_665 2_775
O14 K1 O13 122.3(3) 2_675 2_775
O14 K1 O13 57.7(3) 1_655 2_775
O13 K1 O13 180.0 . 2_775
O10 K1 O4 99.9(2) . 1_665
O10 K1 O4 80.1(2) 2_775 1_665
O5 K1 O4 61.03(19) 1_665 1_665
O5 K1 O4 118.97(19) 2_665 1_665
O14 K1 O4 61.6(3) 2_675 1_665
O14 K1 O4 118.4(3) 1_655 1_665
O13 K1 O4 117.0(2) . 1_665
O13 K1 O4 63.0(2) 2_775 1_665
O10 K1 O4 80.1(2) . 2_665
O10 K1 O4 99.9(2) 2_775 2_665
O5 K1 O4 118.97(19) 1_665 2_665
O5 K1 O4 61.03(19) 2_665 2_665
O14 K1 O4 118.4(3) 2_675 2_665
O14 K1 O4 61.6(3) 1_655 2_665
O13 K1 O4 63.0(2) . 2_665
O13 K1 O4 117.0(2) 2_775 2_665
O4 K1 O4 180.000(1) 1_665 2_665
O10 K1 U1 23.5(2) . .
O10 K1 U1 156.5(2) 2_775 .
O5 K1 U1 84.94(16) 1_665 .
O5 K1 U1 95.06(16) 2_665 .
O14 K1 U1 73.40(19) 2_675 .
O14 K1 U1 106.60(19) 1_655 .
O13 K1 U1 34.89(15) . .
O13 K1 U1 145.11(15) 2_775 .
O4 K1 U1 112.68(15) 1_665 .
O4 K1 U1 67.32(15) 2_665 .
O10 K1 U1 156.5(2) . 2_775
O10 K1 U1 23.5(2) 2_775 2_775
O5 K1 U1 95.06(16) 1_665 2_775
O5 K1 U1 84.94(16) 2_665 2_775
O14 K1 U1 106.60(19) 2_675 2_775
O14 K1 U1 73.40(19) 1_655 2_775
O13 K1 U1 145.11(15) . 2_775
O13 K1 U1 34.89(15) 2_775 2_775
O4 K1 U1 67.32(15) 1_665 2_775
O4 K1 U1 112.68(15) 2_665 2_775
U1 K1 U1 180.000(11) . 2_775
K2 K2 O3 66.6(3) 2_766 .
K2 K2 O3 65.4(3) 2_766 2_766
O3 K2 O3 132.0(2) . 2_766
K2 K2 O2 66.8(3) 2_766 2_666
O3 K2 O2 84.6(3) . 2_666
O3 K2 O2 76.9(3) 2_766 2_666
K2 K2 O2 66.4(3) 2_766 1_655
O3 K2 O2 77.2(3) . 1_655
O3 K2 O2 84.0(3) 2_766 1_655
O2 K2 O2 133.2(2) 2_666 1_655
K2 K2 O1 145.3(4) 2_766 2_766
O3 K2 O1 133.7(3) . 2_766
O3 K2 O1 88.9(3) 2_766 2_766
O2 K2 O1 132.1(3) 2_666 2_766
O2 K2 O1 89.0(3) 1_655 2_766
K2 K2 O12 141.4(4) 2_766 2_666
O3 K2 O12 86.4(3) . 2_666
O3 K2 O12 134.0(3) 2_766 2_666
O2 K2 O12 84.4(3) 2_666 2_666
O2 K2 O12 135.9(3) 1_655 2_666
O1 K2 O12 73.3(3) 2_766 2_666
K2 K2 U2 74.5(3) 2_766 2_766
O3 K2 U2 136.7(3) . 2_766
O3 K2 U2 20.47(19) 2_766 2_766
O2 K2 U2 97.4(2) 2_666 2_766
O2 K2 U2 70.2(2) 1_655 2_766
O1 K2 U2 74.2(2) 2_766 2_766
O12 K2 U2 136.9(3) 2_666 2_766
K2 K2 U2 73.4(3) 2_766 .
O3 K2 U2 19.57(19) . .
O3 K2 U2 134.6(3) 2_766 .
O2 K2 U2 69.8(2) 2_666 .
O2 K2 U2 96.7(2) 1_655 .
O1 K2 U2 136.4(2) 2_766 .
O12 K2 U2 72.8(2) 2_666 .
U2 K2 U2 147.91(14) 2_766 .
K2 K2 U2 75.2(3) 2_766 1_655
O3 K2 U2 97.6(2) . 1_655
O3 K2 U2 70.2(2) 2_766 1_655
O2 K2 U2 137.4(2) 2_666 1_655
O2 K2 U2 20.42(18) 1_655 1_655
O1 K2 U2 74.3(2) 2_766 1_655
O12 K2 U2 138.2(3) 2_666 1_655
U2 K2 U2 53.08(7) 2_766 1_655
U2 K2 U2 117.14(13) . 1_655
K2 K2 U2 73.1(3) 2_766 2_666
O3 K2 U2 69.7(2) . 2_666
O3 K2 U2 96.2(2) 2_766 2_666
O2 K2 U2 19.42(18) 2_666 2_666
O2 K2 U2 135.2(2) 1_655 2_666
O1 K2 U2 135.7(2) 2_766 2_666
O12 K2 U2 71.8(2) 2_666 2_666
U2 K2 U2 116.70(12) 2_766 2_666
U2 K2 U2 52.62(7) . 2_666
U2 K2 U2 148.27(14) 1_655 2_666
K2 K2 U3 124.8(3) 2_766 2_766
O3 K2 U3 138.2(2) . 2_766
O3 K2 U3 73.9(2) 2_766 2_766
O2 K2 U3 137.1(2) 2_666 2_766
O2 K2 U3 73.9(2) 1_655 2_766
O1 K2 U3 20.56(18) 2_766 2_766
O12 K2 U3 93.8(2) 2_666 2_766
U2 K2 U3 56.39(7) 2_766 2_766
U2 K2 U3 149.87(14) . 2_766
U2 K2 U3 56.37(7) 1_655 2_766
U2 K2 U3 149.14(14) 2_666 2_766
U3 O1 K2 123.3(4) . 2_766
U2 O2 K2 127.9(4) . 2_666
U2 O2 K2 125.0(4) . 1_455
K2 O2 K2 46.8(2) 2_666 1_455
U2 O3 K2 128.6(4) . .
U2 O3 K2 125.7(4) . 2_766
K2 O3 K2 48.0(2) . 2_766
C3 O4 U3 133.0(7) . .
C3 O4 K1 112.2(6) . 1_445
U3 O4 K1 103.6(2) . 1_445
C2 O5 U3 129.3(7) . .
C2 O5 K1 114.1(6) . 1_445
U3 O5 K1 110.1(3) . 1_445
U3 O6 U2 124.2(3) . .
U3 O6 U2 125.0(3) . 2_666
U2 O6 U2 110.7(3) . 2_666
C1 O7 U3 160.5(7) . .
C1 O7 U2 95.1(6) . .
U3 O7 U2 102.3(3) . .
C4 O8 U3 158.4(7) . .
C4 O8 U2 94.1(6) . 2_666
U3 O8 U2 102.1(2) . 2_666
C2 O9 U1 139.7(8) 1_565 .
U1 O10 K1 115.8(5) . .
C3 O11 U1 149.4(8) 2_665 .
U3 O12 K2 126.9(5) . 2_666
U1 O13 U1 112.5(3) . 2_675
U1 O13 K1 96.2(4) . .
U1 O13 K1 98.0(4) 2_675 .
U1 O14 K1 113.6(5) . 1_455
C4 O16 U2 99.2(6) . 2_666
C1 O17 U2 99.7(6) . .
O17 C1 O7 116.8(9) . .
O17 C1 C5 121.1(8) . .
O7 C1 C5 122.1(9) . .
O17 C1 U2 56.3(5) . .
O7 C1 U2 60.5(5) . .
C5 C1 U2 176.7(7) . .
O9 C2 O5 125.1(10) 1_545 .
O9 C2 C8 115.5(9) 1_545 .
O5 C2 C8 119.3(10) . .
O11 C3 O4 124.7(10) 2_665 .
O11 C3 C6 115.2(9) 2_665 .
O4 C3 C6 119.9(9) . .
O16 C4 O8 117.7(9) . .
O16 C4 C7 120.5(8) . .
O8 C4 C7 121.8(9) . .
O16 C4 U2 56.8(5) . 2_666
O8 C4 U2 61.1(5) . 2_666
C7 C4 U2 175.1(7) . 2_666
C6 C5 C10 118.5(9) . .
C6 C5 C1 126.8(9) . .
C10 C5 C1 114.6(9) . .
C5 C6 C14 119.7(9) . .
C5 C6 C3 126.4(9) . .
C14 C6 C3 113.8(9) . .
C8 C7 C9 118.6(10) . .
C8 C7 C4 123.7(8) . .
C9 C7 C4 117.7(10) . .
C7 C8 C15 119.8(10) . .
C7 C8 C2 125.9(9) . .
C15 C8 C2 113.9(10) . .
C13 C9 C7 122.1(12) . .
C11 C10 C5 120.7(10) . .
C12 C11 C10 120.1(10) . .
C11 C12 C14 120.1(10) . .
C9 C13 C16 119.1(11) . .
C12 C14 C6 120.9(10) . .
C16 C15 C8 119.9(12) . .
C15 C16 C13 120.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O10 1.773(9) .
U1 O14 1.778(10) .
U1 O13 2.306(8) .
U1 O13 2.329(8) 2_675
U1 O9 2.368(8) .
U1 O11 2.382(8) .
U1 O15 2.439(8) .
U1 U1 3.8534(7) 2_675
U1 K1 4.0084(4) .
U1 K1 4.0795(4) 1_455
U2 O2 1.777(9) .
U2 O3 1.783(9) .
U2 O6 2.256(7) .
U2 O6 2.258(7) 2_666
U2 O17 2.561(7) .
U2 O16 2.565(7) 2_666
U2 O7 2.650(8) .
U2 O8 2.656(7) 2_666
U2 C4 3.025(10) 2_666
U2 C1 3.034(10) .
U2 U2 3.7135(6) 2_666
U2 U3 3.9505(5) .
U3 O12 1.774(9) .
U3 O1 1.775(9) .
U3 O6 2.214(7) .
U3 O5 2.379(7) .
U3 O4 2.382(7) .
U3 O7 2.420(7) .
U3 O8 2.442(7) .
U3 U2 3.9659(5) 2_666
U3 K2 4.223(5) 2_766
U3 K2 4.300(5) 2_666
U3 K1 4.4348(4) 1_445
K1 O10 2.906(10) .
K1 O10 2.906(10) 2_775
K1 O5 3.014(8) 1_665
K1 O5 3.014(8) 2_665
K1 O14 3.028(11) 2_675
K1 O14 3.028(11) 1_655
K1 O13 3.040(12) .
K1 O13 3.040(12) 2_775
K1 O4 3.224(8) 1_665
K1 O4 3.224(8) 2_665
K1 U1 4.0084(4) 2_775
K2 K2 2.294(11) 2_766
K2 O3 2.809(11) .
K2 O3 2.834(10) 2_766
K2 O2 2.885(10) 2_666
K2 O2 2.892(10) 1_655
K2 O1 2.979(11) 2_766
K2 O12 2.994(11) 2_666
K2 U2 4.137(5) 2_766
K2 U2 4.173(5) 1_655
K2 U2 4.217(5) 2_666
K2 U3 4.223(5) 2_766
O1 K2 2.979(11) 2_766
O2 K2 2.885(10) 2_666
O2 K2 2.892(10) 1_455
O3 K2 2.834(10) 2_766
O4 C3 1.266(12) .
O4 K1 3.224(7) 1_445
O5 C2 1.267(13) .
O5 K1 3.014(8) 1_445
O6 U2 2.258(7) 2_666
O7 C1 1.262(11) .
O8 C4 1.270(11) .
O8 U2 2.656(7) 2_666
O9 C2 1.243(14) 1_565
O11 C3 1.218(14) 2_665
O12 K2 2.994(11) 2_666
O13 U1 2.329(8) 2_675
O14 K1 3.028(11) 1_455
O16 C4 1.245(13) .
O16 U2 2.565(7) 2_666
O17 C1 1.252(12) .
C1 C5 1.484(14) .
C2 O9 1.243(14) 1_545
C2 C8 1.519(14) .
C3 O11 1.218(14) 2_665
C3 C6 1.524(14) .
C4 C7 1.503(14) .
C4 U2 3.025(10) 2_666
C5 C6 1.379(14) .
C5 C10 1.430(14) .
C6 C14 1.402(14) .
C7 C8 1.377(15) .
C7 C9 1.407(13) .
C8 C15 1.398(14) .
C9 C13 1.350(17) .
C10 C11 1.388(16) .
C11 C12 1.363(19) .
C12 C14 1.393(17) .
C13 C16 1.38(2) .
C15 C16 1.387(17) .
