#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:53:47 +0100 (jue 24 de mar de 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501415.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_4501415
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Coordination Polymers and Frameworks in Uranyl Ion Complexes with
 Sulfonates and Cucurbit[6]uril
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5702
_journal_paper_doi               10.1021/cg201253z
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C50 H67 Cs N24 O38 S2 U2'
_chemical_formula_weight         2285.37
_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                117.302(2)
_cell_angle_beta                 90.134(3)
_cell_angle_gamma                92.964(3)
_cell_formula_units_Z            1
_cell_length_a                   12.3792(5)
_cell_length_b                   12.7824(6)
_cell_length_c                   12.9655(6)
_cell_measurement_reflns_used    103222
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.45
_cell_volume                     1819.84(14)
_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, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and twelve ω scans with 2° steps (736 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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            103222
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.108
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.844
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0384
_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)+(0.0579P)²+6.1085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                6296
_reflns_number_total             6892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201253z_si_002.cif
_cod_data_source_block           3
_cod_database_code               4501415
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
U U 0.864749(16) 0.494173(19) 0.182587(17) 0.02009(9) Uani 1 1 d .
Cs Cs 0.60475(7) 0.77521(9) 0.48472(8) 0.0400(2) Uani 0.50 1 d P
S1 S 0.91974(12) 0.18198(13) 0.03930(13) 0.0223(3) Uani 1 1 d .
O1 O 0.7389(3) 0.4802(4) 0.1111(4) 0.0284(10) Uani 1 1 d .
O2 O 0.9886(3) 0.5087(4) 0.2569(4) 0.0252(9) Uani 1 1 d .
O3 O 0.9491(3) 0.4019(4) 0.0014(3) 0.0226(9) Uani 1 1 d .
O4 O 1.0813(4) 0.3581(4) -0.1236(4) 0.0278(10) Uani 1 1 d .
O5 O 0.8541(3) 0.2845(4) 0.1109(4) 0.0244(9) Uani 1 1 d .
O6 O 0.9041(3) 0.1436(4) -0.0835(4) 0.0287(10) Uani 1 1 d .
O7 O 0.9014(4) 0.0914(4) 0.0760(4) 0.0310(10) Uani 1 1 d .
O8 O 0.8288(4) 0.6834(4) 0.3349(4) 0.0314(10) Uani 1 1 d .
H8A H 0.8239 0.7389 0.3153 0.038 Uiso 1 1 d R
H8B H 0.8619 0.7216 0.3972 0.038 Uiso 1 1 d R
O9 O 0.7661(4) 0.4584(4) 0.3211(4) 0.0363(11) Uani 1 1 d .
H9A H 0.6906 0.4632 0.3346 0.044 Uiso 1 1 d R
H9B H 0.7828 0.4331 0.3736 0.044 Uiso 1 1 d R
O10 O 0.7630(4) 0.9673(4) 0.6948(4) 0.0317(10) Uani 1 1 d .
O11 O 0.5356(4) 1.4083(5) 0.7678(5) 0.0388(12) Uani 1 1 d .
O12 O 0.8639(4) 0.9225(4) 0.4288(4) 0.0305(10) Uani 1 1 d .
O13 O 0.6073(4) 1.3268(5) 0.4755(4) 0.0361(11) Uani 1 1 d .
O14 O 0.6892(4) 0.7623(4) 0.2274(4) 0.0301(10) Uani 1 1 d .
O15 O 0.4573(4) 1.1603(4) 0.2353(4) 0.0343(11) Uani 1 1 d .
O16 O 0.4327(14) 0.9373(16) 0.4746(14) 0.086(2) Uani 0.50 1 d PU
O17 O 0.5707(13) 0.5037(16) 0.3564(14) 0.080(2) Uani 0.50 1 d PU
O18 O 0.6005(7) 0.5968(8) 0.5937(7) 0.0930(18) Uani 1 1 d U
H18A H 0.5577 0.5822 0.6284 0.112 Uiso 1 1 d R
H18B H 0.6587 0.5536 0.5804 0.112 Uiso 1 1 d R
O19 O 0.8966(6) 0.7850(7) 0.5569(6) 0.0684(15) Uani 1 1 d U
H19A H 0.9123 0.8482 0.6100 0.082 Uiso 1 1 d R
H19B H 0.8987 0.7350 0.5922 0.082 Uiso 1 1 d R
O20 O 1.0283(13) 0.5775(14) 0.5439(12) 0.074(2) Uani 0.50 1 d PU
O21 O 0.5501(9) 0.4162(11) 0.2590(12) 0.054(3) Uani 0.50 1 d PU
N1 N 0.6746(4) 1.1249(5) 0.8274(4) 0.0229(11) Uani 1 1 d .
N2 N 0.7951(4) 1.1549(5) 0.7146(4) 0.0238(11) Uani 1 1 d .
N3 N 0.7043(4) 1.3319(5) 0.7450(4) 0.0235(11) Uani 1 1 d .
N4 N 0.5915(4) 1.3083(5) 0.8655(5) 0.0252(11) Uani 1 1 d .
N5 N 0.8670(4) 1.1256(5) 0.5310(4) 0.0238(11) Uani 1 1 d .
N6 N 0.8449(4) 1.0405(5) 0.3397(4) 0.0242(11) Uani 1 1 d .
N7 N 0.7320(4) 1.1999(5) 0.3593(4) 0.0241(11) Uani 1 1 d .
N8 N 0.7600(4) 1.2879(5) 0.5508(4) 0.0241(11) Uani 1 1 d .
N9 N 0.7199(4) 0.9150(5) 0.1810(4) 0.0246(11) Uani 1 1 d .
N10 N 0.5677(4) 0.8006(5) 0.1158(4) 0.0230(11) Uani 1 1 d .
N11 N 0.4744(4) 0.9632(5) 0.1120(4) 0.0240(11) Uani 1 1 d .
N12 N 0.6234(4) 1.0797(5) 0.1845(4) 0.0240(11) Uani 1 1 d .
C1 C 1.0399(5) 0.3594(5) -0.0352(5) 0.0223(12) Uani 1 1 d .
C2 C 1.1026(5) 0.3128(5) 0.0329(5) 0.0203(12) Uani 1 1 d .
C3 C 1.0572(5) 0.2369(5) 0.0747(5) 0.0210(12) Uani 1 1 d .
C4 C 1.1184(5) 0.1986(6) 0.1381(5) 0.0280(14) Uani 1 1 d .
H4 H 1.0887 0.1447 0.1613 0.034 Uiso 1 1 calc R
C5 C 1.2264(5) 0.2424(7) 0.1671(6) 0.0319(15) Uani 1 1 d .
H5 H 1.2676 0.2202 0.2131 0.038 Uiso 1 1 calc R
C6 C 1.2718(5) 0.3178(6) 0.1282(6) 0.0321(15) Uani 1 1 d .
H6 H 1.3435 0.3463 0.1479 0.039 Uiso 1 1 calc R
C7 C 1.2108(5) 0.3518(6) 0.0591(5) 0.0256(13) Uani 1 1 d .
H7 H 1.2425 0.4006 0.0307 0.031 Uiso 1 1 calc R
C8 C 0.7469(5) 1.0706(6) 0.7398(5) 0.0249(13) Uani 1 1 d .
C9 C 0.6876(5) 1.2536(5) 0.8768(5) 0.0218(12) Uani 1 1 d .
H9 H 0.7157 1.2899 0.9572 0.026 Uiso 1 1 calc R
C10 C 0.7676(5) 1.2744(6) 0.7957(5) 0.0217(12) Uani 1 1 d .
H10 H 0.8317 1.3236 0.8386 0.026 Uiso 1 1 calc R
C11 C 0.6030(5) 1.3545(6) 0.7888(5) 0.0255(13) Uani 1 1 d .
C12 C 0.8895(5) 1.1332(6) 0.6438(5) 0.0270(14) Uani 1 1 d .
H12A H 0.9444 1.1962 0.6844 0.032 Uiso 1 1 calc R
H12B H 0.9186 1.0600 0.6333 0.032 Uiso 1 1 calc R
C13 C 0.7490(5) 1.3781(6) 0.6698(5) 0.0250(13) Uani 1 1 d .
H13A H 0.8195 1.4169 0.7008 0.030 Uiso 1 1 calc R
H13B H 0.7025 1.4370 0.6700 0.030 Uiso 1 1 calc R
C14 C 0.8579(5) 1.0191(6) 0.4334(5) 0.0234(13) Uani 1 1 d .
C15 C 0.8581(5) 1.2243(6) 0.5075(5) 0.0211(12) Uani 1 1 d .
H15 H 0.9234 1.2774 0.5326 0.025 Uiso 1 1 calc R
C16 C 0.8397(5) 1.1646(6) 0.3735(5) 0.0231(13) Uani 1 1 d .
H16 H 0.8952 1.1918 0.3360 0.028 Uiso 1 1 calc R
C17 C 0.6911(5) 1.2755(6) 0.4626(5) 0.0254(13) Uani 1 1 d .
C18 C 0.8313(5) 0.9467(6) 0.2224(5) 0.0240(13) Uani 1 1 d .
H18C H 0.8638 0.8774 0.2181 0.029 Uiso 1 1 calc R
H18D H 0.8702 0.9704 0.1709 0.029 Uiso 1 1 calc R
C19 C 0.6887(5) 1.1875(6) 0.2511(5) 0.0239(13) Uani 1 1 d .
H19C H 0.7483 1.1912 0.2042 0.029 Uiso 1 1 calc R
H19D H 0.6451 1.2539 0.2669 0.029 Uiso 1 1 calc R
C20 C 0.6625(5) 0.8217(5) 0.1807(5) 0.0234(13) Uani 1 1 d .
C21 C 0.6655(5) 0.9637(5) 0.1143(5) 0.0219(12) Uani 1 1 d .
H21 H 0.7101 0.9627 0.0515 0.026 Uiso 1 1 calc R
C22 C 0.5601(5) 0.8812(6) 0.0663(5) 0.0230(13) Uani 1 1 d .
H22 H 0.5572 0.8396 -0.0187 0.028 Uiso 1 1 calc R
C23 C 0.5129(5) 1.0757(6) 0.1837(5) 0.0243(13) Uani 1 1 d .
C24 C 0.5060(5) 0.6871(6) 0.0719(6) 0.0273(14) Uani 1 1 d .
H24A H 0.4868 0.6600 -0.0093 0.033 Uiso 1 1 calc R
H24B H 0.5517 0.6298 0.0765 0.033 Uiso 1 1 calc R
C25 C 0.3598(5) 0.9288(6) 0.1007(6) 0.0257(13) Uani 1 1 d .
H25A H 0.3192 0.9980 0.1204 0.031 Uiso 1 1 calc R
H25B H 0.3424 0.8737 0.0202 0.031 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'
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'
S S 0.1246 0.1234 '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'
Cs Cs -0.3680 2.1192 '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 U O1 178.65(19) . .
O2 U O3 90.96(17) . .
O1 U O3 90.33(17) . .
O2 U O9 91.83(19) . .
O1 U O9 86.9(2) . .
O3 U O9 143.91(16) . .
O2 U O8 86.77(18) . .
O1 U O8 92.46(18) . .
O3 U O8 142.06(16) . .
O9 U O8 74.03(17) . .
O2 U O5 91.54(18) . .
O1 U O5 88.54(18) . .
O3 U O5 69.84(15) . .
O9 U O5 74.12(16) . .
O8 U O5 148.02(16) . .
O2 U O4 93.88(19) . 2_765
O1 U O4 86.9(2) . 2_765
O3 U O4 71.22(14) . 2_765
O9 U O4 144.30(15) . 2_765
O8 U O4 71.17(15) . 2_765
O5 U O4 140.75(14) . 2_765
O13 Cs O17 64.0(3) 2_676 .
O13 Cs O16 75.1(4) 2_676 .
O17 Cs O16 121.9(4) . .
O13 Cs O18 59.26(18) 2_676 .
O17 Cs O18 52.1(3) . .
O16 Cs O18 131.5(4) . .
O13 Cs O10 123.34(13) 2_676 .
O17 Cs O10 136.1(3) . .
O16 Cs O10 100.3(3) . .
O18 Cs O10 92.01(18) . .
O13 Cs O8 139.20(13) 2_676 .
O17 Cs O8 75.2(3) . .
O16 Cs O8 130.9(3) . .
O18 Cs O8 96.32(18) . .
O10 Cs O8 86.45(11) . .
O13 Cs O11 66.81(13) 2_676 2_676
O17 Cs O11 49.0(3) . 2_676
O16 Cs O11 78.3(3) . 2_676
O18 Cs O11 96.81(17) . 2_676
O10 Cs O11 169.30(12) . 2_676
O8 Cs O11 86.56(12) . 2_676
O13 Cs O15 61.96(12) 2_676 2_676
O17 Cs O15 102.5(3) . 2_676
O16 Cs O15 91.8(3) . 2_676
O18 Cs O15 53.73(17) . 2_676
O10 Cs O15 61.79(12) . 2_676
O8 Cs O15 131.98(11) . 2_676
O11 Cs O15 128.65(12) 2_676 2_676
O13 Cs O14 126.57(12) 2_676 .
O17 Cs O14 87.7(3) . .
O16 Cs O14 85.2(3) . .
O18 Cs O14 134.45(17) . .
O10 Cs O14 108.70(12) . .
O8 Cs O14 47.40(11) . .
O11 Cs O14 60.67(12) 2_676 .
O15 Cs O14 169.43(12) 2_676 .
O13 Cs O16 108.6(3) 2_676 2_676
O17 Cs O16 154.3(4) . 2_676
O16 Cs O16 36.8(6) . 2_676
O18 Cs O16 147.8(3) . 2_676
O10 Cs O16 69.3(3) . 2_676
O8 Cs O16 108.0(3) . 2_676
O11 Cs O16 105.3(3) 2_676 2_676
O15 Cs O16 94.0(3) 2_676 2_676
O14 Cs O16 77.5(3) . 2_676
O13 Cs O19 138.33(15) 2_676 .
O17 Cs O19 96.3(3) . .
O16 Cs O19 140.2(4) . .
O18 Cs O19 79.48(19) . .
O10 Cs O19 47.17(14) . .
O8 Cs O19 44.12(13) . .
O11 Cs O19 128.74(14) 2_676 .
O15 Cs O19 90.08(13) 2_676 .
O14 Cs O19 85.73(13) . .
O16 Cs O19 103.3(3) 2_676 .
O6 S1 O7 115.5(3) . .
O6 S1 O5 112.0(3) . .
O7 S1 O5 109.3(3) . .
O6 S1 C3 106.5(3) . .
O7 S1 C3 107.6(3) . .
O5 S1 C3 105.3(3) . .
C1 O3 U 136.9(4) . .
C1 O4 U 135.0(4) . 2_765
S1 O5 U 138.2(3) . .
U O8 Cs 129.75(19) . .
U O8 H8A 116.2 . .
Cs O8 H8A 87.7 . .
U O8 H8B 128.3 . .
Cs O8 H8B 86.2 . .
H8A O8 H8B 98.3 . .
U O9 H9A 128.4 . .
U O9 H9B 134.8 . .
H9A O9 H9B 96.8 . .
C8 O10 Cs 121.1(4) . .
C11 O11 Cs 109.9(4) . 2_676
C17 O13 Cs 121.3(4) . 2_676
C20 O14 Cs 128.6(4) . .
C23 O15 Cs 116.5(4) . 2_676
Cs O16 Cs 143.2(6) . 2_676
O21 O17 Cs 144.2(11) . .
Cs O18 H18A 131.7 . .
Cs O18 H18B 115.6 . .
H18A O18 H18B 112.7 . .
Cs O19 H19A 107.8 . .
Cs O19 H19B 103.3 . .
H19A O19 H19B 102.1 . .
C8 N1 C25 120.4(5) . 2_676
C8 N1 C9 111.3(5) . .
C25 N1 C9 120.1(5) 2_676 .
C8 N2 C12 122.2(5) . .
C8 N2 C10 112.9(5) . .
C12 N2 C10 121.7(5) . .
C11 N3 C10 113.1(5) . .
C11 N3 C13 122.8(5) . .
C10 N3 C13 123.3(5) . .
C11 N4 C24 123.8(5) . 2_676
C11 N4 C9 112.9(5) . .
C24 N4 C9 123.3(5) 2_676 .
C14 N5 C15 113.3(5) . .
C14 N5 C12 121.2(5) . .
C15 N5 C12 125.4(5) . .
C14 N6 C16 112.4(5) . .
C14 N6 C18 122.4(5) . .
C16 N6 C18 125.1(5) . .
C17 N7 C19 121.4(5) . .
C17 N7 C16 112.1(5) . .
C19 N7 C16 123.9(5) . .
C17 N8 C13 122.2(5) . .
C17 N8 C15 112.2(5) . .
C13 N8 C15 123.8(5) . .
C20 N9 C18 123.1(5) . .
C20 N9 C21 112.4(5) . .
C18 N9 C21 123.4(5) . .
C20 N10 C22 112.0(5) . .
C20 N10 C24 120.8(5) . .
C22 N10 C24 124.0(5) . .
C23 N11 C25 121.8(5) . .
C23 N11 C22 112.8(5) . .
C25 N11 C22 124.7(5) . .
C23 N12 C19 122.3(5) . .
C23 N12 C21 112.4(5) . .
C19 N12 C21 125.2(5) . .
O4 C1 O3 122.8(6) . .
O4 C1 C2 118.3(5) . .
O3 C1 C2 118.8(5) . .
C7 C2 C3 118.9(5) . .
C7 C2 C1 117.1(5) . .
C3 C2 C1 124.0(5) . .
C4 C3 C2 121.3(6) . .
C4 C3 S1 118.6(5) . .
C2 C3 S1 120.0(4) . .
C3 C4 C5 118.8(6) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 C4 120.6(6) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 120.3(6) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C2 C7 C6 120.0(6) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
O10 C8 N2 127.0(6) . .
O10 C8 N1 125.0(6) . .
N2 C8 N1 108.0(5) . .
N4 C9 N1 114.1(5) . .
N4 C9 C10 103.0(5) . .
N1 C9 C10 104.0(5) . .
N4 C9 H9 111.7 . .
N1 C9 H9 111.7 . .
C10 C9 H9 111.7 . .
N3 C10 N2 114.7(5) . .
N3 C10 C9 103.4(5) . .
N2 C10 C9 102.9(5) . .
N3 C10 H10 111.7 . .
N2 C10 H10 111.7 . .
C9 C10 H10 111.7 . .
O11 C11 N3 127.2(6) . .
O11 C11 N4 125.3(6) . .
N3 C11 N4 107.4(5) . .
N5 C12 N2 113.2(5) . .
N5 C12 H12A 108.9 . .
N2 C12 H12A 108.9 . .
N5 C12 H12B 108.9 . .
N2 C12 H12B 108.9 . .
H12A C12 H12B 107.8 . .
N3 C13 N8 113.3(5) . .
N3 C13 H13A 108.9 . .
N8 C13 H13A 108.9 . .
N3 C13 H13B 108.9 . .
N8 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
O12 C14 N5 126.7(6) . .
O12 C14 N6 125.5(6) . .
N5 C14 N6 107.8(5) . .
N5 C15 N8 114.2(5) . .
N5 C15 C16 102.9(5) . .
N8 C15 C16 103.2(5) . .
N5 C15 H15 111.9 . .
N8 C15 H15 111.9 . .
C16 C15 H15 111.9 . .
N6 C16 N7 114.4(5) . .
N6 C16 C15 103.5(5) . .
N7 C16 C15 103.2(4) . .
N6 C16 H16 111.7 . .
N7 C16 H16 111.7 . .
C15 C16 H16 111.7 . .
O13 C17 N7 125.9(6) . .
O13 C17 N8 125.0(6) . .
N7 C17 N8 109.1(5) . .
N6 C18 N9 114.4(5) . .
N6 C18 H18C 108.7 . .
N9 C18 H18C 108.7 . .
N6 C18 H18D 108.7 . .
N9 C18 H18D 108.7 . .
H18C C18 H18D 107.6 . .
N7 C19 N12 114.6(5) . .
N7 C19 H19C 108.6 . .
N12 C19 H19C 108.6 . .
N7 C19 H19D 108.6 . .
N12 C19 H19D 108.6 . .
H19C C19 H19D 107.6 . .
O14 C20 N9 126.7(6) . .
O14 C20 N10 124.1(6) . .
N9 C20 N10 109.2(5) . .
N9 C21 N12 114.4(5) . .
N9 C21 C22 103.2(5) . .
N12 C21 C22 102.9(5) . .
N9 C21 H21 111.9 . .
N12 C21 H21 111.9 . .
C22 C21 H21 111.9 . .
N10 C22 N11 114.9(5) . .
N10 C22 C21 103.2(5) . .
N11 C22 C21 102.9(5) . .
N10 C22 H22 111.7 . .
N11 C22 H22 111.7 . .
C21 C22 H22 111.7 . .
O15 C23 N11 125.6(6) . .
O15 C23 N12 125.6(6) . .
N11 C23 N12 108.8(5) . .
N4 C24 N10 113.5(5) 2_676 .
N4 C24 H24A 108.9 2_676 .
N10 C24 H24A 108.9 . .
N4 C24 H24B 108.9 2_676 .
N10 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
N1 C25 N11 114.1(5) 2_676 .
N1 C25 H25A 108.7 2_676 .
N11 C25 H25A 108.7 . .
N1 C25 H25B 108.7 2_676 .
N11 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U O2 1.765(4) .
U O1 1.769(4) .
U O3 2.366(4) .
U O9 2.373(5) .
U O8 2.384(4) .
U O5 2.396(4) .
U O4 2.407(4) 2_765
Cs O13 3.020(5) 2_676
Cs O17 3.089(18) .
Cs O16 3.091(16) .
Cs O18 3.185(10) .
Cs O10 3.260(5) .
Cs O8 3.333(5) .
Cs O11 3.428(6) 2_676
Cs O15 3.432(5) 2_676
Cs O14 3.432(5) .
Cs O16 3.520(18) 2_676
Cs O19 3.711(7) .
S1 O6 1.444(5) .
S1 O7 1.449(5) .
S1 O5 1.496(4) .
S1 C3 1.782(6) .
O3 C1 1.270(7) .
O4 C1 1.249(7) .
O4 U 2.407(4) 2_765
O8 H8A 0.8612 .
O8 H8B 0.8210 .
O9 H9A 0.9507 .
O9 H9B 0.9056 .
O10 C8 1.202(8) .
O11 C11 1.214(8) .
O12 C14 1.216(8) .
O13 C17 1.226(8) .
O14 C20 1.224(8) .
O15 C23 1.227(8) .
O17 O21 1.258(19) .
O18 H18A 0.7656 .
O18 H18B 0.8985 .
O19 H19A 0.7984 .
O19 H19B 0.9427 .
N1 C8 1.385(8) .
N1 C25 1.443(8) 2_676
N1 C9 1.465(8) .
N2 C8 1.371(9) .
N2 C12 1.447(7) .
N2 C10 1.462(8) .
N3 C11 1.367(8) .
N3 C10 1.444(8) .
N3 C13 1.450(8) .
N4 C11 1.374(8) .
N4 C24 1.445(8) 2_676
N4 C9 1.451(7) .
N5 C14 1.367(8) .
N5 C15 1.437(8) .
N5 C12 1.445(8) .
N6 C14 1.373(8) .
N6 C16 1.443(8) .
N6 C18 1.444(8) .
N7 C17 1.361(8) .
N7 C19 1.437(8) .
N7 C16 1.468(7) .
N8 C17 1.369(8) .
N8 C13 1.454(8) .
N8 C15 1.462(7) .
N9 C20 1.354(8) .
N9 C18 1.446(8) .
N9 C21 1.459(8) .
N10 C20 1.383(8) .
N10 C22 1.448(8) .
N10 C24 1.463(8) .
N11 C23 1.364(8) .
N11 C25 1.450(8) .
N11 C22 1.457(7) .
N12 C23 1.366(8) .
N12 C19 1.446(8) .
N12 C21 1.464(7) .
C1 C2 1.505(8) .
C2 C7 1.390(9) .
C2 C3 1.406(9) .
C3 C4 1.376(9) .
C4 C5 1.403(10) .
C4 H4 0.9300 .
C5 C6 1.376(11) .
C5 H5 0.9300 .
C6 C7 1.396(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 C10 1.548(8) .
C9 H9 0.9800 .
C10 H10 0.9800 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C15 C16 1.554(8) .
C15 H15 0.9800 .
C16 H16 0.9800 .
C17 Cs 3.804(6) 2_676
C18 H18C 0.9700 .
C18 H18D 0.9700 .
C19 H19C 0.9700 .
C19 H19D 0.9700 .
C21 C22 1.565(9) .
C21 H21 0.9800 .
C22 H22 0.9800 .
C24 N4 1.445(8) 2_676
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N1 1.443(8) 2_676
C25 H25A 0.9700 .
C25 H25B 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
O8 H8A O12 0.86 2.15 2.731(7) 124.4 .
O8 H8A O14 0.86 2.13 2.721(6) 125.7 .
O8 H8B O19 0.82 1.88 2.668(8) 159.5 .
O9 H9A O17 0.95 1.58 2.511(16) 164.6 .
O9 H9A O21 0.95 1.92 2.744(12) 143.5 .
O18 H18A O17 0.77 1.95 2.65(2) 153.7 2_666
O19 H19B O20 0.94 2.49 3.126(16) 124.7 .
