#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501414.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_4501414
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 H66 N25 Na O40 S2 U2'
_chemical_formula_weight         2220.45
_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                117.076(2)
_cell_angle_beta                 90.143(3)
_cell_angle_gamma                93.097(3)
_cell_formula_units_Z            1
_cell_length_a                   12.3287(5)
_cell_length_b                   12.7531(6)
_cell_length_c                   13.0826(6)
_cell_measurement_reflns_used    68444
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.52
_cell_volume                     1828.01(15)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and six ω scans with 2° steps (482 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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            68444
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.605
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.085
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9430
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0395
_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)+(0.0597P)²+0.6580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                8267
_reflns_number_total             9430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201253z_si_002.cif
_cod_data_source_block           2
_cod_database_code               4501414
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 0.866043(12) 0.491537(14) 0.180965(13) 0.02458(7) Uani 1 1 d .
Na Na 0.5823(4) 0.7178(5) 0.5501(4) 0.0544(12) Uani 0.50 1 d P
S1 S 0.92016(9) 0.17986(10) 0.03836(10) 0.0264(2) Uani 1 1 d .
O1 O 0.7392(3) 0.4791(3) 0.1140(3) 0.0324(8) Uani 1 1 d .
O2 O 0.9918(3) 0.5026(3) 0.2509(3) 0.0307(7) Uani 1 1 d .
O3 O 0.9478(3) 0.4007(3) -0.0006(3) 0.0266(7) Uani 1 1 d .
O4 O 1.0794(3) 0.3573(3) -0.1268(3) 0.0316(7) Uani 1 1 d .
O5 O 0.8537(3) 0.2832(3) 0.1095(3) 0.0290(7) Uani 1 1 d .
O6 O 0.9032(3) 0.1416(3) -0.0827(3) 0.0320(7) Uani 1 1 d .
O7 O 0.9030(3) 0.0901(3) 0.0763(3) 0.0345(8) Uani 1 1 d .
O8 O 0.8343(4) 0.6811(3) 0.3348(3) 0.0447(10) Uani 1 1 d .
H8A H 0.8216 0.7250 0.3051 0.054 Uiso 1 1 d R
H8B H 0.8526 0.7230 0.4070 0.054 Uiso 1 1 d R
O9 O 0.7724(3) 0.4587(3) 0.3237(3) 0.0367(8) Uani 1 1 d .
H9A H 0.7088 0.4829 0.3530 0.044 Uiso 1 1 d R
H9B H 0.8129 0.4631 0.3784 0.044 Uiso 1 1 d R
O10 O 0.2371(3) 1.0349(3) 0.3026(3) 0.0385(8) Uani 1 1 d .
O11 O 0.4615(3) 0.5864(4) 0.2263(4) 0.0416(9) Uani 1 1 d .
O12 O 0.1342(3) 1.0793(3) 0.5690(3) 0.0372(8) Uani 1 1 d .
O13 O 0.3882(3) 0.6684(3) 0.5224(3) 0.0373(8) Uani 1 1 d .
O14 O 0.3084(3) 1.2377(3) 0.7721(3) 0.0378(8) Uani 1 1 d .
O15 O 0.5405(3) 0.8376(3) 0.7614(4) 0.0418(9) Uani 1 1 d .
O16 O 0.7900(9) 0.7354(11) 0.5508(8) 0.067(2) Uani 0.50 1 d PU
O17 O 0.5883(7) 0.5522(10) 0.3744(7) 0.059(2) Uani 0.50 1 d PU
O18 O 0.5874(6) 0.5926(7) 0.6155(5) 0.0397(17) Uani 0.50 1 d PU
O19 O 0.6053(10) 0.8358(9) 0.4658(9) 0.073(3) Uani 0.50 1 d PU
O20 O 0.9073(7) 0.5360(11) 0.5269(11) 0.088(2) Uani 0.50 1 d PDU
O21 O 1.0116(12) 0.3879(11) 0.4344(11) 0.085(2) Uani 0.50 1 d PU
O22 O 1.0838(12) 0.5677(11) 0.5365(11) 0.082(2) Uani 0.50 1 d PU
O23 O 0.5505(14) 0.3685(16) 0.1921(16) 0.128(6) Uani 0.50 1 d PU
O24 O 0.8950(6) 0.7779(7) 0.5626(7) 0.0404(17) Uani 0.50 1 d P
O25 O 0.4285(18) 0.939(2) 0.481(2) 0.162(8) Uani 0.50 1 d PU
N1 N 0.3259(3) 0.8761(4) 0.1727(3) 0.0296(8) Uani 1 1 d .
N2 N 0.2063(3) 0.8473(4) 0.2858(3) 0.0298(8) Uani 1 1 d .
N3 N 0.2960(3) 0.6691(4) 0.2551(3) 0.0300(9) Uani 1 1 d .
N4 N 0.4094(3) 0.6936(4) 0.1352(4) 0.0325(9) Uani 1 1 d .
N5 N 0.1332(3) 0.8765(4) 0.4675(3) 0.0301(9) Uani 1 1 d .
N6 N 0.1542(3) 0.9594(4) 0.6563(3) 0.0316(9) Uani 1 1 d .
N7 N 0.2643(3) 0.7980(4) 0.6368(3) 0.0297(8) Uani 1 1 d .
N8 N 0.2395(3) 0.7124(4) 0.4472(3) 0.0295(8) Uani 1 1 d .
N9 N 0.2761(3) 1.0841(4) 0.8176(3) 0.0287(8) Uani 1 1 d .
N10 N 0.4296(3) 1.1979(4) 0.8828(4) 0.0310(9) Uani 1 1 d .
N11 N 0.5219(3) 1.0342(4) 0.8850(4) 0.0307(9) Uani 1 1 d .
N12 N 0.3735(3) 0.9183(3) 0.8105(4) 0.0295(8) Uani 1 1 d .
N13 N 1.0000 0.5000 0.5000 0.090(2) Uani 1 2 d SDU
C1 C 1.0376(4) 0.3591(4) -0.0363(4) 0.0288(10) Uani 1 1 d .
C2 C 1.1029(4) 0.3120(4) 0.0290(4) 0.0256(9) Uani 1 1 d .
C3 C 1.0576(4) 0.2363(4) 0.0705(4) 0.0247(9) Uani 1 1 d .
C4 C 1.1213(4) 0.1989(5) 0.1349(4) 0.0314(10) Uani 1 1 d .
H4 H 1.0924 0.1446 0.1581 0.038 Uiso 1 1 calc R
C5 C 1.2278(4) 0.2439(5) 0.1637(5) 0.0369(11) Uani 1 1 d .
H5 H 1.2697 0.2222 0.2094 0.044 Uiso 1 1 calc R
C6 C 1.2728(4) 0.3212(5) 0.1249(4) 0.0345(11) Uani 1 1 d .
H6 H 1.3442 0.3516 0.1453 0.041 Uiso 1 1 calc R
C7 C 1.2107(4) 0.3529(4) 0.0555(4) 0.0328(11) Uani 1 1 d .
H7 H 1.2418 0.4018 0.0268 0.039 Uiso 1 1 calc R
C8 C 0.2539(4) 0.9303(4) 0.2578(4) 0.0292(10) Uani 1 1 d .
C9 C 0.3137(4) 0.7494(4) 0.1249(4) 0.0299(10) Uani 1 1 d .
H9 H 0.2848 0.7132 0.0456 0.036 Uiso 1 1 calc R
C10 C 0.2336(4) 0.7290(4) 0.2053(4) 0.0293(10) Uani 1 1 d .
H10 H 0.1689 0.6804 0.1627 0.035 Uiso 1 1 calc R
C11 C 0.3970(4) 0.6452(4) 0.2092(4) 0.0307(10) Uani 1 1 d .
C12 C 0.1113(4) 0.8696(5) 0.3566(4) 0.0316(10) Uani 1 1 d .
H12A H 0.0829 0.9431 0.3670 0.038 Uiso 1 1 calc R
H12B H 0.0556 0.8070 0.3165 0.038 Uiso 1 1 calc R
C13 C 0.2496(4) 0.6224(4) 0.3295(4) 0.0335(11) Uani 1 1 d .
H13A H 0.1783 0.5849 0.2988 0.040 Uiso 1 1 calc R
H13B H 0.2951 0.5625 0.3291 0.040 Uiso 1 1 calc R
C14 C 0.1421(4) 0.9818(4) 0.5643(4) 0.0294(10) Uani 1 1 d .
C15 C 0.1414(4) 0.7762(4) 0.4892(4) 0.0287(10) Uani 1 1 d .
H15 H 0.0756 0.7233 0.4635 0.034 Uiso 1 1 calc R
C16 C 0.1586(4) 0.8356(4) 0.6233(4) 0.0277(9) Uani 1 1 d .
H16 H 0.1018 0.8082 0.6594 0.033 Uiso 1 1 calc R
C17 C 0.3064(4) 0.7213(4) 0.5332(4) 0.0303(10) Uani 1 1 d .
C18 C 0.1655(4) 1.0510(4) 0.7724(4) 0.0310(10) Uani 1 1 d .
H18C H 0.1248 1.0255 0.8213 0.037 Uiso 1 1 calc R
H18D H 0.1329 1.1204 0.7767 0.037 Uiso 1 1 calc R
C19 C 0.3060(4) 0.8104(4) 0.7446(4) 0.0295(10) Uani 1 1 d .
H19C H 0.3485 0.7434 0.7300 0.035 Uiso 1 1 calc R
H19D H 0.2453 0.8081 0.7907 0.035 Uiso 1 1 calc R
C20 C 0.3357(4) 1.1785(4) 0.8188(4) 0.0305(10) Uani 1 1 d .
C21 C 0.3303(4) 1.0333(4) 0.8807(4) 0.0275(9) Uani 1 1 d .
H21 H 0.2854 1.0325 0.9421 0.033 Uiso 1 1 calc R
C22 C 0.4369(4) 1.1156(4) 0.9298(4) 0.0308(10) Uani 1 1 d .
H22 H 0.4393 1.1559 1.0140 0.037 Uiso 1 1 calc R
C23 C 0.4833(4) 0.9215(5) 0.8114(4) 0.0317(10) Uani 1 1 d .
C24 C 0.4928(4) 1.3107(4) 0.9263(5) 0.0353(11) Uani 1 1 d .
H24A H 0.4476 1.3687 0.9223 0.042 Uiso 1 1 calc R
H24B H 0.5121 1.3369 1.0066 0.042 Uiso 1 1 calc R
C25 C 0.6365(4) 1.0683(5) 0.8986(4) 0.0331(11) Uani 1 1 d .
H25A H 0.6768 0.9988 0.8796 0.040 Uiso 1 1 calc R
H25B H 0.6529 1.1228 0.9786 0.040 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'
Na Na 0.0362 0.0249 '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 U O2 178.41(14) . .
O1 U O3 90.55(14) . .
O2 U O3 90.59(14) . .
O1 U O5 88.34(15) . .
O2 U O5 91.00(14) . .
O3 U O5 70.17(11) . .
O1 U O9 87.76(15) . .
O2 U O9 90.67(15) . .
O3 U O9 145.29(12) . .
O5 U O9 75.13(12) . .
O1 U O8 92.95(16) . .
O2 U O8 86.84(16) . .
O3 U O8 141.81(12) . .
O5 U O8 147.90(12) . .
O9 U O8 72.88(13) . .
O1 U O4 87.96(15) . 2_765
O2 U O4 93.45(14) . 2_765
O3 U O4 71.80(11) . 2_765
O5 U O4 141.74(11) . 2_765
O9 U O4 142.68(12) . 2_765
O8 U O4 70.35(12) . 2_765
O18 Na O19 169.5(4) . .
O18 Na O17 83.3(3) . .
O19 Na O17 90.9(4) . .
O18 Na O13 86.4(3) . .
O19 Na O13 101.7(4) . .
O17 Na O13 82.9(3) . .
O18 Na O15 76.6(3) . .
O19 Na O15 110.6(3) . .
O17 Na O15 157.2(4) . .
O13 Na O15 85.3(2) . .
O18 Na O16 90.6(4) . .
O19 Na O16 80.4(4) . .
O17 Na O16 87.6(4) . .
O13 Na O16 170.3(4) . .
O15 Na O16 102.9(3) . .
O6 S1 O7 116.1(2) . .
O6 S1 O5 111.6(2) . .
O7 S1 O5 109.2(2) . .
O6 S1 C3 105.9(2) . .
O7 S1 C3 108.3(2) . .
O5 S1 C3 105.1(2) . .
C1 O3 U 135.7(3) . .
C1 O4 U 133.5(3) . 2_765
S1 O5 U 138.02(18) . .
U O8 H8A 106.9 . .
U O8 H8B 138.5 . .
H8A O8 H8B 110.2 . .
U O9 H9A 128.7 . .
U O9 H9B 114.5 . .
H9A O9 H9B 106.6 . .
C17 O13 Na 136.5(4) . .
C23 O15 Na 132.0(4) . .
C8 N1 C9 111.9(4) . .
C8 N1 C25 120.2(4) . 2_676
C9 N1 C25 120.4(4) . 2_676
C8 N2 C10 111.4(4) . .
C8 N2 C12 122.4(4) . .
C10 N2 C12 122.4(4) . .
C11 N3 C10 111.9(4) . .
C11 N3 C13 124.0(5) . .
C10 N3 C13 123.3(4) . .
C11 N4 C24 123.7(5) . 2_676
C11 N4 C9 112.8(4) . .
C24 N4 C9 123.4(4) 2_676 .
C14 N5 C12 121.6(4) . .
C14 N5 C15 113.6(4) . .
C12 N5 C15 124.7(4) . .
C14 N6 C18 122.9(4) . .
C14 N6 C16 112.8(4) . .
C18 N6 C16 124.3(4) . .
C17 N7 C19 121.9(4) . .
C17 N7 C16 112.7(4) . .
C19 N7 C16 123.1(4) . .
C17 N8 C13 122.0(4) . .
C17 N8 C15 112.6(4) . .
C13 N8 C15 123.2(4) . .
C20 N9 C21 112.2(4) . .
C20 N9 C18 123.2(4) . .
C21 N9 C18 124.1(4) . .
C20 N10 C22 112.4(4) . .
C20 N10 C24 120.6(4) . .
C22 N10 C24 124.1(4) . .
C23 N11 C25 121.7(4) . .
C23 N11 C22 113.1(4) . .
C25 N11 C22 124.5(4) . .
C23 N12 C19 122.7(4) . .
C23 N12 C21 113.4(4) . .
C19 N12 C21 123.9(4) . .
O20 N13 O22 122.0(8) . .
O20 N13 O21 119.8(8) . .
O22 N13 O21 118.2(8) . .
O3 C1 O4 122.6(5) . .
O3 C1 C2 120.3(4) . .
O4 C1 C2 117.1(4) . .
C7 C2 C3 119.4(5) . .
C7 C2 C1 117.5(4) . .
C3 C2 C1 122.9(4) . .
C2 C3 C4 120.5(4) . .
C2 C3 S1 121.5(4) . .
C4 C3 S1 118.0(4) . .
C5 C4 C3 119.2(5) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 120.6(5) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C7 119.9(5) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C2 C7 C6 120.3(5) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
O10 C8 N1 125.6(5) . .
O10 C8 N2 126.1(5) . .
N1 C8 N2 108.3(4) . .
N1 C9 N4 115.0(4) . .
N1 C9 C10 103.6(4) . .
N4 C9 C10 103.1(4) . .
N1 C9 H9 111.5 . .
N4 C9 H9 111.5 . .
C10 C9 H9 111.5 . .
N2 C10 N3 114.8(4) . .
N2 C10 C9 103.7(4) . .
N3 C10 C9 103.9(4) . .
N2 C10 H10 111.3 . .
N3 C10 H10 111.3 . .
C9 C10 H10 111.3 . .
O11 C11 N4 125.8(5) . .
O11 C11 N3 126.0(5) . .
N4 C11 N3 108.1(5) . .
N5 C12 N2 113.5(4) . .
N5 C12 H12A 108.9 . .
N2 C12 H12A 108.9 . .
N5 C12 H12B 108.9 . .
N2 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
N8 C13 N3 113.1(4) . .
N8 C13 H13A 109.0 . .
N3 C13 H13A 109.0 . .
N8 C13 H13B 109.0 . .
N3 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
O12 C14 N5 126.0(5) . .
O12 C14 N6 125.8(5) . .
N5 C14 N6 108.0(4) . .
N5 C15 N8 114.8(4) . .
N5 C15 C16 102.4(4) . .
N8 C15 C16 103.4(4) . .
N5 C15 H15 111.8 . .
N8 C15 H15 111.8 . .
C16 C15 H15 111.8 . .
N6 C16 N7 115.5(4) . .
N6 C16 C15 103.2(4) . .
N7 C16 C15 102.5(4) . .
N6 C16 H16 111.7 . .
N7 C16 H16 111.7 . .
C15 C16 H16 111.7 . .
O13 C17 N8 126.2(5) . .
O13 C17 N7 125.2(5) . .
N8 C17 N7 108.6(4) . .
N6 C18 N9 115.1(4) . .
N6 C18 H18C 108.5 . .
N9 C18 H18C 108.5 . .
N6 C18 H18D 108.5 . .
N9 C18 H18D 108.5 . .
H18C C18 H18D 107.5 . .
N7 C19 N12 114.5(4) . .
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 125.5(5) . .
O14 C20 N10 125.4(4) . .
N9 C20 N10 109.1(4) . .
N9 C21 N12 115.3(4) . .
N9 C21 C22 103.5(4) . .
N12 C21 C22 102.1(4) . .
N9 C21 H21 111.7 . .
N12 C21 H21 111.7 . .
C22 C21 H21 111.7 . .
N11 C22 N10 115.5(4) . .
N11 C22 C21 102.9(4) . .
N10 C22 C21 102.9(4) . .
N11 C22 H22 111.6 . .
N10 C22 H22 111.6 . .
C21 C22 H22 111.6 . .
O15 C23 N12 127.0(5) . .
O15 C23 N11 124.7(5) . .
N12 C23 N11 108.2(5) . .
N4 C24 N10 113.9(4) 2_676 .
N4 C24 H24A 108.8 2_676 .
N10 C24 H24A 108.8 . .
N4 C24 H24B 108.8 2_676 .
N10 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
N11 C25 N1 114.0(4) . 2_676
N11 C25 H25A 108.7 . .
N1 C25 H25A 108.7 2_676 .
N11 C25 H25B 108.7 . .
N1 C25 H25B 108.7 2_676 .
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 O1 1.755(3) .
U O2 1.764(3) .
U O3 2.374(3) .
U O5 2.378(3) .
U O9 2.380(3) .
U O8 2.392(4) .
U O4 2.404(3) 2_765
Na O18 2.131(10) .
Na O19 2.242(10) .
Na O17 2.312(11) .
Na O13 2.424(7) .
Na O15 2.548(6) .
Na O16 2.559(12) .
S1 O6 1.440(3) .
S1 O7 1.447(4) .
S1 O5 1.510(4) .
S1 C3 1.777(4) .
O3 C1 1.252(6) .
O4 C1 1.283(6) .
O4 U 2.404(3) 2_765
O8 H8A 0.8343 .
O8 H8B 0.8689 .
O9 H9A 0.8817 .
O9 H9B 0.8505 .
O10 C8 1.218(6) .
O11 C11 1.209(6) .
O12 C14 1.227(6) .
O13 C17 1.217(6) .
O14 C20 1.225(6) .
O15 C23 1.232(6) .
O20 N13 1.246(9) .
O21 N13 1.306(13) .
O22 N13 1.251(11) .
N1 C8 1.370(6) .
N1 C9 1.442(6) .
N1 C25 1.469(6) 2_676
N2 C8 1.373(6) .
N2 C10 1.452(6) .
N2 C12 1.453(6) .
N3 C11 1.372(6) .
N3 C10 1.454(6) .
N3 C13 1.456(6) .
N4 C11 1.370(7) .
N4 C24 1.441(6) 2_676
N4 C9 1.448(6) .
N5 C14 1.362(6) .
N5 C12 1.437(6) .
N5 C15 1.439(6) .
N6 C14 1.367(6) .
N6 C18 1.435(6) .
N6 C16 1.439(6) .
N7 C17 1.384(6) .
N7 C19 1.436(6) .
N7 C16 1.450(6) .
N8 C17 1.352(7) .
N8 C13 1.452(6) .
N8 C15 1.459(6) .
N9 C20 1.369(6) .
N9 C21 1.441(6) .
N9 C18 1.447(6) .
N10 C20 1.371(7) .
N10 C22 1.445(6) .
N10 C24 1.460(6) .
N11 C23 1.372(6) .
N11 C25 1.442(6) .
N11 C22 1.444(7) .
N12 C23 1.351(7) .
N12 C19 1.456(6) .
N12 C21 1.462(6) .
C1 C2 1.502(7) .
C2 C7 1.385(7) .
C2 C3 1.399(6) .
C3 C4 1.399(7) .
C4 C5 1.383(7) .
C4 H4 0.9300 .
C5 C6 1.391(8) .
C5 H5 0.9300 .
C6 C7 1.392(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 C10 1.541(6) .
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 1.570(6) .
C15 H15 0.9800 .
C16 H16 0.9800 .
C18 H18C 0.9700 .
C18 H18D 0.9700 .
C19 H19C 0.9700 .
C19 H19D 0.9700 .
C21 C22 1.574(7) .
C21 H21 0.9800 .
C22 H22 0.9800 .
C24 N4 1.441(6) 2_676
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N1 1.469(6) 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 O14 0.83 2.08 2.761(6) 138.6 2_676
O8 H8B O16 0.87 1.98 2.652(10) 133.4 .
O9 H9A O17 0.88 1.73 2.568(9) 158.3 .
O9 H9B O20 0.85 2.05 2.867(13) 159.6 .
