#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:23:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179628 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/92/4509284.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509284
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Uranyl Ion Complexes with Cucurbit[5]uril: from Molecular Capsules to
 Uranyl-Organic Frameworks
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1208
_journal_page_last               1215
_journal_paper_doi               10.1021/cg8011603
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C32 H50 Cs2 N20 O35 U4'
_chemical_formula_weight         2492.86
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4080(10)
_cell_length_b                   35.1060(15)
_cell_length_c                   14.3493(12)
_cell_measurement_reflns_used    107181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.07
_cell_volume                     5746.7(7)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'one φ and five ω scans with 2° steps (498 frames)'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            107181
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.605
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.843
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5674
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+29.7409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                3710
_reflns_number_total             5674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8011603sup1.cif
_cod_data_source_block           5
_cod_database_code               4509284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, 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_group
U1 U 0.06580(4) 0.278882(10) 0.61169(3) 0.02136(13) Uani 1 1 d . .
U2 U 0.99234(3) -0.029304(10) 0.88622(2) 0.02065(13) Uani 1 1 d . .
Cs1 Cs 0.36379(14) 0.23210(5) 0.7500 0.0280(4) Uani 1 2 d S .
Cs2 Cs 0.69804(16) 0.01797(5) 0.7500 0.0407(5) Uani 1 2 d S .
O1 O 0.2177(6) 0.29030(18) 0.6265(5) 0.0281(18) Uani 1 1 d . .
O2 O -0.0863(6) 0.26973(17) 0.5949(4) 0.0239(16) Uani 1 1 d . .
O3 O 0.8364(6) -0.03227(18) 0.8970(5) 0.0273(17) Uani 1 1 d . .
O4 O 1.1481(6) -0.02815(16) 0.8750(4) 0.0230(16) Uani 1 1 d . .
O5 O 0.0148(6) 0.34261(17) 0.5622(5) 0.0285(18) Uani 1 1 d . .
O6 O -0.0129(6) 0.40467(18) 0.5637(5) 0.0280(18) Uani 1 1 d . .
O7 O 0.0786(8) 0.2416(2) 0.7500 0.021(2) Uani 1 2 d S .
H7 H 0.0699 0.2159 0.7500 0.025 Uiso 1 2 d SR .
O8 O 0.0991(6) 0.21808(15) 0.5522(4) 0.0218(16) Uani 1 1 d . .
H8 H 0.1679 0.2047 0.5659 0.026 Uiso 1 1 d R .
O9 O 0.0183(10) 0.3132(2) 0.7500 0.034(3) Uani 1 2 d S .
H9 H -0.0150 0.3374 0.7500 0.041 Uiso 1 2 d SR .
O10 O 0.9711(8) 0.0087(2) 0.7500 0.024(2) Uani 1 2 d S .
H10 H 0.9879 0.0314 0.7500 0.028 Uiso 1 2 d SR .
O11 O 0.9925(6) 0.03120(17) 0.9489(4) 0.0249(17) Uani 1 1 d . .
H11 H 0.9872 0.0535 0.9140 0.030 Uiso 1 1 d R .
O12 O 0.9751(11) -0.0653(3) 0.7500 0.038(3) Uani 1 2 d S .
H12 H 1.0252 -0.0839 0.7500 0.045 Uiso 1 2 d SR .
O13 O 0.5922(14) 0.3106(4) 0.7500 0.083(5) Uani 1 2 d S .
O14 O 0.3601(13) 0.3354(4) 0.7500 0.099(6) Uani 1 2 d S .
O15 O 0.5746(7) 0.2337(2) 0.8605(5) 0.0366(19) Uani 1 1 d . .
O16 O 0.8298(8) 0.0800(2) 0.8583(6) 0.055(3) Uani 1 1 d . .
O17 O 0.3357(7) 0.1882(2) 0.9237(6) 0.045(2) Uani 1 1 d . .
O18 O 0.5927(7) 0.0383(2) 0.9283(6) 0.045(2) Uani 1 1 d . .
O19 O 0.1984(10) 0.1640(3) 0.7500 0.048(3) Uani 1 2 d S .
O20 O 0.4475(10) 0.0099(3) 0.7500 0.042(3) Uani 1 2 d S .
O21 O -0.1911(16) 0.3520(5) 0.7500 0.103(5) Uani 1 2 d SU .
O22 O 1.2876(16) -0.0740(4) 0.7500 0.101(5) Uani 1 2 d SU .
O23 O 0.7328(11) -0.0934(3) 0.7500 0.052(3) Uani 1 2 d S .
N1 N 0.7529(8) 0.2048(2) 0.8343(7) 0.037(2) Uani 1 1 d . .
N2 N 0.6521(9) 0.1878(2) 0.9585(6) 0.039(3) Uani 1 1 d . .
N3 N 0.7491(10) 0.1259(3) 0.9556(9) 0.051(3) Uani 1 1 d . .
N4 N 0.8571(9) 0.1440(3) 0.8324(8) 0.053(3) Uani 1 1 d . .
N5 N 0.4727(10) 0.1553(2) 1.0079(7) 0.042(3) Uani 1 1 d . .
N6 N 0.3093(9) 0.1255(2) 0.9676(7) 0.035(2) Uani 1 1 d . .
N7 N 0.4162(10) 0.0653(2) 0.9634(6) 0.040(3) Uani 1 1 d . .
N8 N 0.5778(11) 0.0933(3) 1.0129(7) 0.049(3) Uani 1 1 d . .
N9 N 0.2068(8) 0.1061(2) 0.8267(7) 0.041(3) Uani 1 1 d . .
N10 N 0.3084(9) 0.0450(2) 0.8283(6) 0.034(2) Uani 1 1 d . .
C1 C 0.0210(10) 0.3740(3) 0.5992(8) 0.032(3) Uani 1 1 d . .
H1 H 0.0535 0.3751 0.6585 0.039 Uiso 1 1 calc R .
C2 C 0.6518(12) 0.2118(3) 0.8800(8) 0.035(3) Uani 1 1 d . .
C3 C 0.8321(11) 0.1795(3) 0.8816(9) 0.046(3) Uani 1 1 d . .
H3 H 0.9043 0.1927 0.8998 0.055 Uiso 1 1 calc R .
C4 C 0.7593(12) 0.1666(3) 0.9691(10) 0.053(4) Uani 1 1 d . .
H4 H 0.7994 0.1729 1.0276 0.064 Uiso 1 1 calc R .
C5 C 0.8123(12) 0.1138(4) 0.8802(11) 0.050(4) Uani 1 1 d . .
C6 C 0.5524(13) 0.1866(3) 1.0244(8) 0.051(4) Uani 1 1 d . .
H6A H 0.5828 0.1846 1.0873 0.062 Uiso 1 1 calc R .
H6B H 0.5093 0.2103 1.0200 0.062 Uiso 1 1 calc R .
C7 C 0.7004(12) 0.1007(3) 1.0234(9) 0.053(4) Uani 1 1 d . .
H7A H 0.7135 0.1115 1.0848 0.064 Uiso 1 1 calc R .
H7B H 0.7423 0.0767 1.0206 0.064 Uiso 1 1 calc R .
C8 C 0.3703(12) 0.1589(3) 0.9629(8) 0.037(3) Uani 1 1 d . .
C9 C 0.4845(13) 0.1175(3) 1.0498(8) 0.053(4) Uani 1 1 d . .
H9A H 0.4888 0.1192 1.1179 0.064 Uiso 1 1 calc R .
C10 C 0.3694(12) 0.0971(3) 1.0182(8) 0.050(4) Uani 1 1 d . .
H10A H 0.3234 0.0881 1.0716 0.060 Uiso 1 1 calc R .
C11 C 0.5347(15) 0.0640(3) 0.9641(8) 0.045(4) Uani 1 1 d . .
C12 C 0.1990(12) 0.1202(3) 0.9203(10) 0.052(4) Uani 1 1 d . .
H12A H 0.1518 0.1026 0.9565 0.062 Uiso 1 1 calc R .
H12B H 0.1580 0.1444 0.9191 0.062 Uiso 1 1 calc R .
C13 C 0.3427(10) 0.0360(3) 0.9214(7) 0.035(3) Uani 1 1 d . .
H13A H 0.3851 0.0120 0.9212 0.042 Uiso 1 1 calc R .
H13B H 0.2730 0.0326 0.9592 0.042 Uiso 1 1 calc R .
C14 C 0.2050(15) 0.1283(5) 0.7500 0.039(4) Uani 1 2 d S .
C15 C 0.2032(9) 0.0660(3) 0.8039(7) 0.032(3) Uani 1 1 d . .
H15 H 0.1327 0.0537 0.8290 0.039 Uiso 1 1 calc R 1
C16 C 0.3672(15) 0.0315(4) 0.7500 0.029(4) Uani 1 2 d S .
C17 C 0.7837(15) 0.2249(4) 0.7500 0.038(4) Uani 1 2 d SU .
H17A H 0.7446 0.2494 0.7500 0.046 Uiso 1 2 calc SR .
H17B H 0.8675 0.2296 0.7500 0.046 Uiso 1 2 calc SR .
C18 C 0.9223(16) 0.1412(5) 0.7500 0.044(5) Uani 1 2 d SU .
H18A H 0.9632 0.1170 0.7500 0.052 Uiso 1 2 calc SR .
H18B H 0.9810 0.1612 0.7500 0.052 Uiso 1 2 calc SR .
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'
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'
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'
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
O2 U1 O1 177.3(3) . .
O2 U1 O8 86.8(3) . .
O1 U1 O8 95.2(3) . .
O2 U1 O7 94.2(3) . .
O1 U1 O7 88.0(3) . .
O8 U1 O7 78.0(2) . .
O2 U1 O9 89.0(3) . .
O1 U1 O9 90.5(3) . .
O8 U1 O9 143.6(2) . .
O7 U1 O9 66.3(3) . .
O2 U1 O8 91.7(3) . 4_556
O1 U1 O8 87.3(3) . 4_556
O8 U1 O8 69.7(2) . 4_556
O7 U1 O8 146.7(2) . 4_556
O9 U1 O8 146.6(2) . 4_556
O2 U1 O5 83.9(3) . .
O1 U1 O5 93.5(3) . .
O8 U1 O5 141.2(2) . .
O7 U1 O5 140.2(2) . .
O9 U1 O5 73.9(2) . .
O8 U1 O5 73.0(2) 4_556 .
O4 U2 O3 178.0(3) . .
O4 U2 O11 90.8(2) . .
O3 U2 O11 91.2(3) . .
O4 U2 O12 91.2(4) . .
O3 U2 O12 87.5(4) . .
O11 U2 O12 145.5(2) . .
O4 U2 O11 91.0(3) . 5_757
O3 U2 O11 89.1(3) . 5_757
O11 U2 O11 68.7(2) . 5_757
O12 U2 O11 145.6(2) . 5_757
O4 U2 O10 90.8(3) . .
O3 U2 O10 90.1(3) . .
O11 U2 O10 78.7(2) . .
O12 U2 O10 66.9(3) . .
O11 U2 O10 147.4(2) 5_757 .
O4 U2 O6 87.3(2) . 3_646
O3 U2 O6 90.9(3) . 3_646
O11 U2 O6 139.5(2) . 3_646
O12 U2 O6 74.9(3) . 3_646
O11 U2 O6 70.9(2) 5_757 3_646
O10 U2 O6 141.7(2) . 3_646
O15 Cs1 O15 66.8(3) 6_557 .
O15 Cs1 O17 68.6(2) 6_557 6_557
O15 Cs1 O17 124.5(2) . 6_557
O15 Cs1 O17 124.5(2) 6_557 .
O15 Cs1 O17 68.6(2) . .
O17 Cs1 O17 115.5(3) 6_557 .
O15 Cs1 O19 122.2(2) 6_557 .
O15 Cs1 O19 122.2(2) . .
O17 Cs1 O19 61.47(16) 6_557 .
O17 Cs1 O19 61.47(16) . .
O15 Cs1 O1 137.1(2) 6_557 6_557
O15 Cs1 O1 96.8(2) . 6_557
O17 Cs1 O1 138.7(2) 6_557 6_557
O17 Cs1 O1 78.90(18) . 6_557
O19 Cs1 O1 100.4(2) . 6_557
O15 Cs1 O1 96.8(2) 6_557 .
O15 Cs1 O1 137.1(2) . .
O17 Cs1 O1 78.90(18) 6_557 .
O17 Cs1 O1 138.7(2) . .
O19 Cs1 O1 100.4(2) . .
O1 Cs1 O1 67.8(2) 6_557 .
O15 Cs1 O7 145.92(15) 6_557 .
O15 Cs1 O7 145.93(15) . .
O17 Cs1 O7 86.85(18) 6_557 .
O17 Cs1 O7 86.85(18) . .
O19 Cs1 O7 57.6(2) . .
O1 Cs1 O7 54.03(17) 6_557 .
O1 Cs1 O7 54.03(17) . .
O15 Cs1 O14 89.4(3) 6_557 .
O15 Cs1 O14 89.4(3) . .
O17 Cs1 O14 121.42(15) 6_557 .
O17 Cs1 O14 121.42(15) . .
O19 Cs1 O14 141.1(3) . .
O1 Cs1 O14 49.5(2) 6_557 .
O1 Cs1 O14 49.5(2) . .
O7 Cs1 O14 83.5(3) . .
O15 Cs1 O13 54.0(2) 6_557 .
O15 Cs1 O13 54.0(2) . .
O17 Cs1 O13 117.03(18) 6_557 .
O17 Cs1 O13 117.03(18) . .
O19 Cs1 O13 174.9(3) . .
O1 Cs1 O13 83.9(2) 6_557 .
O1 Cs1 O13 83.9(2) . .
O7 Cs1 O13 127.6(3) . .
O14 Cs1 O13 44.1(3) . .
O20 Cs2 O18 67.29(18) . .
O20 Cs2 O18 67.29(18) . 6_557
O18 Cs2 O18 122.7(3) . 6_557
O20 Cs2 O16 123.9(2) . 6_557
O18 Cs2 O16 118.2(2) . 6_557
O18 Cs2 O16 65.4(2) 6_557 6_557
O20 Cs2 O16 123.9(2) . .
O18 Cs2 O16 65.4(2) . .
O18 Cs2 O16 118.2(2) 6_557 .
O16 Cs2 O16 60.9(3) 6_557 .
O20 Cs2 O10 168.4(3) . .
O18 Cs2 O10 115.80(17) . .
O18 Cs2 O10 115.80(17) 6_557 .
O16 Cs2 O10 65.6(2) 6_557 .
O16 Cs2 O10 65.6(2) . .
O20 Cs2 O3 116.16(19) . .
O18 Cs2 O3 76.0(2) . .
O18 Cs2 O3 157.71(19) 6_557 .
O16 Cs2 O3 119.2(2) 6_557 .
O16 Cs2 O3 79.25(18) . .
O10 Cs2 O3 56.44(16) . .
O20 Cs2 O3 116.16(19) . 6_557
O18 Cs2 O3 157.71(19) . 6_557
O18 Cs2 O3 76.0(2) 6_557 6_557
O16 Cs2 O3 79.25(18) 6_557 6_557
O16 Cs2 O3 119.2(2) . 6_557
O10 Cs2 O3 56.44(16) . 6_557
O3 Cs2 O3 83.4(2) . 6_557
U1 O1 Cs1 115.5(3) . .
U2 O3 Cs2 113.9(3) . .
C1 O5 U1 133.7(7) . .
C1 O6 U2 131.9(7) . 3_656
U1 O7 U1 112.8(3) 6_557 .
U1 O7 Cs1 96.7(2) 6_557 .
U1 O7 Cs1 96.7(2) . .
U1 O7 H7 122.7 6_557 .
U1 O7 H7 122.7 . .
Cs1 O7 H7 90.5 . .
U1 O8 U1 107.1(2) . 4_556
U1 O8 H8 121.3 . .
U1 O8 H8 111.4 4_556 .
U1 O9 U1 112.7(4) . 6_557
U1 O9 H9 123.6 . .
U1 O9 H9 123.6 6_557 .
U2 O10 U2 110.5(3) . 6_557
U2 O10 Cs2 99.2(2) . .
U2 O10 Cs2 99.2(2) 6_557 .
U2 O10 H10 121.4 . .
U2 O10 H10 121.4 6_557 .
Cs2 O10 H10 97.6 . .
U2 O11 U2 111.3(2) . 5_757
U2 O11 H11 124.4 . .
U2 O11 H11 124.4 5_757 .
U2 O12 U2 113.6(4) . 6_557
U2 O12 H12 110.6 . .
U2 O12 H12 110.6 6_557 .
C2 O15 Cs1 136.6(7) . .
C5 O16 Cs2 136.6(7) . .
C8 O17 Cs1 141.7(7) . .
C11 O18 Cs2 140.1(7) . .
C14 O19 Cs1 138.3(10) . .
C16 O20 Cs2 134.8(10) . .
C2 N1 C3 114.9(10) . .
C2 N1 C17 121.7(11) . .
C3 N1 C17 123.0(11) . .
C2 N2 C4 113.4(11) . .
C2 N2 C6 121.9(10) . .
C4 N2 C6 124.7(10) . .
C5 N3 C7 123.6(11) . .
C5 N3 C4 111.6(11) . .
C7 N3 C4 123.5(12) . .
C5 N4 C18 124.8(13) . .
C5 N4 C3 110.3(12) . .
C18 N4 C3 124.8(12) . .
C8 N5 C6 123.8(10) . .
C8 N5 C9 111.3(10) . .
C6 N5 C9 124.3(11) . .
C8 N6 C10 112.7(11) . .
C8 N6 C12 122.2(11) . .
C10 N6 C12 125.0(9) . .
C11 N7 C13 123.6(10) . .
C11 N7 C10 112.7(10) . .
C13 N7 C10 123.3(11) . .
C11 N8 C7 123.7(13) . .
C11 N8 C9 111.7(12) . .
C7 N8 C9 124.5(10) . .
C14 N9 C12 124.3(9) . .
C14 N9 C15 112.2(10) . .
C12 N9 C15 123.1(10) . .
C16 N10 C13 123.2(9) . .
C16 N10 C15 112.1(10) . .
C13 N10 C15 124.4(9) . .
O5 C1 O6 125.4(10) . .
O5 C1 H1 117.3 . .
O6 C1 H1 117.3 . .
O15 C2 N1 129.0(11) . .
O15 C2 N2 124.8(12) . .
N1 C2 N2 106.2(11) . .
N1 C3 N4 114.9(10) . .
N1 C3 C4 102.9(10) . .
N4 C3 C4 104.0(9) . .
N1 C3 H3 111.5 . .
N4 C3 H3 111.5 . .
C4 C3 H3 111.5 . .
N2 C4 N3 115.3(10) . .
N2 C4 C3 102.4(9) . .
N3 C4 C3 102.7(11) . .
N2 C4 H4 111.9 . .
N3 C4 H4 111.9 . .
C3 C4 H4 111.9 . .
O16 C5 N4 123.7(15) . .
O16 C5 N3 125.4(13) . .
N4 C5 N3 110.9(12) . .
N5 C6 N2 113.7(9) . .
N5 C6 H6A 108.8 . .
N2 C6 H6A 108.8 . .
N5 C6 H6B 108.8 . .
N2 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
N3 C7 N8 115.0(10) . .
N3 C7 H7A 108.5 . .
N8 C7 H7A 108.5 . .
N3 C7 H7B 108.5 . .
N8 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
O17 C8 N5 125.1(11) . .
O17 C8 N6 125.1(13) . .
N5 C8 N6 109.8(11) . .
N8 C9 N5 116.5(10) . .
N8 C9 C10 103.9(10) . .
N5 C9 C10 102.7(11) . .
N8 C9 H9A 111.1 . .
N5 C9 H9A 111.1 . .
C10 C9 H9A 111.1 . .
N6 C10 N7 116.1(10) . .
N6 C10 C9 103.4(9) . .
N7 C10 C9 101.5(11) . .
N6 C10 H10A 111.7 . .
N7 C10 H10A 111.7 . .
C9 C10 H10A 111.7 . .
O18 C11 N8 125.7(15) . .
O18 C11 N7 124.1(11) . .
N8 C11 N7 110.2(13) . .
N9 C12 N6 115.6(10) . .
N9 C12 H12A 108.4 . .
N6 C12 H12A 108.4 . .
N9 C12 H12B 108.4 . .
N6 C12 H12B 108.4 . .
H12A C12 H12B 107.4 . .
N10 C13 N7 112.8(8) . .
N10 C13 H13A 109.0 . .
N7 C13 H13A 109.0 . .
N10 C13 H13B 109.0 . .
N7 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
O19 C14 N9 125.3(7) . .
O19 C14 N9 125.3(7) . 6_557
N9 C14 N9 109.4(14) . 6_557
N9 C15 N10 114.5(9) . .
N9 C15 C15 103.1(6) . 6_557
N10 C15 C15 104.0(6) . 6_557
N9 C15 H15 111.5 . .
N10 C15 H15 111.5 . .
C15 C15 H15 111.5 6_557 .
O20 C16 N10 126.1(7) . .
O20 C16 N10 126.0(7) . 6_557
N10 C16 N10 107.7(13) . 6_557
N1 C17 N1 113.7(13) 6_557 .
N1 C17 H17A 108.8 6_557 .
N1 C17 H17A 108.8 . .
N1 C17 H17B 108.8 6_557 .
N1 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
N4 C18 N4 115.3(15) . 6_557
N4 C18 H18A 108.5 . .
N4 C18 H18A 108.5 6_557 .
N4 C18 H18B 108.5 . .
N4 C18 H18B 108.5 6_557 .
H18A C18 H18B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.781(7) .
U1 O1 1.791(7) .
U1 O8 2.330(6) .
U1 O7 2.383(5) .
U1 O9 2.384(5) .
U1 O8 2.384(6) 4_556
U1 O5 2.418(6) .
U1 U1 3.7930(7) 4_556
U1 U1 3.9692(8) 6_557
U1 Cs1 4.2653(15) .
U2 O4 1.785(7) .
U2 O3 1.789(7) .
U2 O11 2.307(6) .
U2 O12 2.336(5) .
U2 O11 2.373(6) 5_757
U2 O10 2.379(5) .
U2 O6 2.438(6) 3_646
U2 U2 3.8633(7) 5_757
U2 U2 3.9093(8) 6_557
U2 Cs2 4.2245(16) .
Cs1 O15 2.881(8) 6_557
Cs1 O15 2.881(8) .
Cs1 O17 2.947(8) 6_557
Cs1 O17 2.947(8) .
Cs1 O19 3.045(11) .
Cs1 O1 3.177(7) 6_557
Cs1 O1 3.177(7) .
Cs1 O7 3.270(9) .
Cs1 O14 3.626(14) .
Cs1 O13 3.794(16) .
Cs2 O20 2.872(12) .
Cs2 O18 2.915(9) .
Cs2 O18 2.915(9) 6_557
Cs2 O16 3.068(8) 6_557
Cs2 O16 3.068(8) .
Cs2 O10 3.132(10) .
Cs2 O3 3.170(7) .
Cs2 O3 3.170(7) 6_557
O5 C1 1.225(10) .
O6 C1 1.252(11) .
O6 U2 2.438(6) 3_656
O7 U1 2.382(5) 6_557
O7 H7 0.9053 .
O8 U1 2.384(6) 4_556
O8 H8 0.9365 .
O9 U1 2.384(5) 6_557
O9 H9 0.9300 .
O10 U2 2.379(5) 6_557
O10 H10 0.8203 .
O11 U2 2.373(6) 5_757
O11 H11 0.9304 .
O12 U2 2.336(5) 6_557
O12 H12 0.8686 .
O15 C2 1.203(13) .
O16 C5 1.247(14) .
O17 C8 1.237(13) .
O18 C11 1.230(15) .
O19 C14 1.256(17) .
O20 C16 1.187(17) .
N1 C2 1.349(15) .
N1 C3 1.435(13) .
N1 C17 1.445(11) .
N2 C2 1.405(14) .
N2 C4 1.440(15) .
N2 C6 1.479(15) .
N3 C5 1.367(18) .
N3 C7 1.426(15) .
N3 C4 1.448(13) .
N4 C5 1.361(16) .
N4 C18 1.401(14) .
N4 C3 1.461(15) .
N5 C8 1.341(15) .
N5 C6 1.445(14) .
N5 C9 1.464(14) .
N6 C8 1.364(13) .
N6 C10 1.412(15) .
N6 C12 1.442(16) .
N7 C11 1.353(16) .
N7 C13 1.457(13) .
N7 C10 1.467(14) .
N8 C11 1.339(14) .
N8 C7 1.431(15) .
N8 C9 1.463(16) .
N9 C14 1.349(12) .
N9 C12 1.435(15) .
N9 C15 1.447(12) .
N10 C16 1.392(12) .
N10 C13 1.427(13) .
N10 C15 1.452(13) .
C1 H1 0.9300 .
C3 C4 1.573(18) .
C3 H3 0.9800 .
C4 H4 0.9800 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C9 C10 1.563(17) .
C9 H9A 0.9800 .
C10 H10A 0.9800 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N9 1.349(12) 6_557
C15 C15 1.55(2) 6_557
C15 H15 0.9800 .
C16 N10 1.392(12) 6_557
C17 N1 1.445(11) 6_557
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N4 1.401(14) 6_557
C18 H18A 0.9700 .
C18 H18B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O19 0.91 2.34 3.047(13) 134.9 .
O8 H8 O17 0.94 2.01 2.917(10) 163.9 6_557
O9 H9 O21 0.93 2.07 2.75(2) 128.4 .
O11 H11 O16 0.93 2.17 2.840(10) 127.7 .
