#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304380.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_4304380
loop_
_publ_author_name
'Christoph Hennig'
'Werner Kraus'
'Franziska Emmerling'
'Atsushi Ikeda'
'Andreas C. Scheinost'
_publ_contact_author
;
      Christoph Hennig
      Forschungszentrum Dresden-Rossendorf,
      Institute of Radiochemistry, P.O. Box 510119, 
      D-01314 Dresden, Germany
;
_publ_contact_author_email       hennig@esrf.fr
_publ_section_title
;
Coordination of a Uranium(IV) Sulfate Monomer in an Aqueous Solution and in
the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1634
_journal_page_last               1638
_journal_paper_doi               10.1021/ic701880h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'H38 N9 Na3 O44 S10 U2'
_chemical_formula_weight         1734.02
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2007-09-18 # Formatted by publCIF
;
_cell_angle_alpha                93.669(2)
_cell_angle_beta                 103.846(2)
_cell_angle_gamma                109.339(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4995(16)
_cell_length_b                   9.8903(16)
_cell_length_c                   12.744(2)
_cell_measurement_reflns_used    6220
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.9185
_cell_measurement_theta_min      2.2095
_cell_volume                     1083.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  SMART-APEX
_diffrn_measurement_method       'ω scans'
_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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8574
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.113
_exptl_absorpt_correction_T_max  0.199
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.154
_refine_diff_density_min         -5.947
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0505
_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)+(0.1015P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                5510
_reflns_number_total             6001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701880h-file002.cif
_cod_data_source_block           wk7
_cod_database_code               4304380
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.95456(2) 0.347404(19) 0.264652(15) 0.01035(9) Uani 1 1 d . . .
S1 S 1.09015(19) 0.10450(17) 0.24434(14) 0.0168(3) Uani 1 1 d . . .
S2 S 0.69805(18) 0.25017(16) 0.04320(12) 0.0156(3) Uani 1 1 d . . .
S3 S 0.82033(19) 0.59232(16) 0.28279(13) 0.0143(3) Uani 1 1 d . . .
S4 S 0.69113(17) 0.14009(15) 0.41532(13) 0.0150(3) Uani 1 1 d . . .
S5 S 1.34831(17) 0.50590(15) 0.23030(13) 0.0135(3) Uani 1 1 d . . .
O1 O 1.1191(6) 0.2080(5) 0.3434(4) 0.0214(10) Uani 1 1 d . . .
O2 O 0.9896(7) 0.1549(6) 0.1577(4) 0.0248(11) Uani 1 1 d . . .
O3 O 1.0049(7) -0.0431(5) 0.2581(6) 0.0331(13) Uani 1 1 d . . .
O4 O 1.2340(6) 0.1163(6) 0.2190(5) 0.0282(12) Uani 1 1 d . . .
O5 O 0.7028(6) 0.1788(5) 0.1446(4) 0.0193(9) Uani 1 1 d . . .
O6 O 0.8501(6) 0.3771(5) 0.0781(4) 0.0208(9) Uani 1 1 d . . .
O7 O 0.6960(7) 0.1562(6) -0.0493(4) 0.0309(12) Uani 1 1 d . . .
O8 O 0.5674(6) 0.2982(5) 0.0228(4) 0.0247(11) Uani 1 1 d . . .
O9 O 0.7533(6) 0.4341(5) 0.2931(4) 0.0184(9) Uani 1 1 d . . .
O10 O 0.9781(5) 0.6055(5) 0.2709(4) 0.0185(9) Uani 1 1 d . . .
O11 O 0.8342(7) 0.6809(5) 0.3831(4) 0.0268(11) Uani 1 1 d . . .
O12 O 0.7300(6) 0.6259(5) 0.1862(4) 0.0237(10) Uani 1 1 d . . .
O13 O 0.8293(5) 0.1926(5) 0.3705(4) 0.0190(9) Uani 1 1 d . . .
O14 O 0.5504(6) 0.1095(6) 0.3275(5) 0.0288(12) Uani 1 1 d . . .
O15 O 0.6953(7) 0.0106(6) 0.4619(5) 0.0322(13) Uani 1 1 d . . .
O16 O 0.7041(7) 0.2542(6) 0.5000(5) 0.0292(12) Uani 1 1 d . . .
O17 O 1.1802(6) 0.4692(5) 0.2222(4) 0.0214(10) Uani 1 1 d . . .
O18 O 1.4207(7) 0.4514(6) 0.3241(5) 0.0239(11) Uani 1 1 d . . .
O19 O 1.4177(6) 0.6637(5) 0.2446(5) 0.0252(11) Uani 1 1 d . . .
O20 O 1.3575(6) 0.4354(5) 0.1294(4) 0.0235(10) Uani 1 1 d . . .
Na1 Na 0.4906(4) 0.2693(4) 0.2085(3) 0.0278(7) Uani 1 1 d . . .
Na2 Na 0.5000 0.5000 0.0000 0.0336(11) Uani 1 2 d S . .
O1W O 1.1115(7) 0.4647(5) 0.4448(4) 0.0253(11) Uani 1 1 d . . .
O3W O 1.0598(9) 0.3123(8) -0.0412(6) 0.0430(16) Uani 1 1 d D . .
H61 H 0.9779 0.3461 -0.0381 0.065 Uiso 1 1 d RD . .
H62 H 1.0187 0.2437 -0.1067 0.065 Uiso 1 1 d RD . .
N1 N 0.6508(7) 0.8815(6) 0.1827(6) 0.0234(12) Uani 1 1 d D . .
H11 H 0.7253(9) 0.8696(6) 0.2329(6) 0.028 Uiso 1 1 d RD . .
H12 H 0.6650(7) 0.8671(6) 0.1177(7) 0.028 Uiso 1 1 d RD . .
H13 H 0.5604(9) 0.8192(7) 0.1840(6) 0.028 Uiso 1 1 d RD . .
H14 H 0.6521(7) 0.9706(8) 0.1959(6) 0.028 Uiso 1 1 d RD . .
N2 N 0.2729(8) 0.8517(7) 0.2928(6) 0.0254(12) Uani 1 1 d D . .
H21 H 0.3418(9) 0.9368(8) 0.2915(6) 0.030 Uiso 1 1 d RD . .
H22 H 0.2831(8) 0.7842(8) 0.2502(6) 0.030 Uiso 1 1 d RD . .
H23 H 0.2890(8) 0.8327(7) 0.3604(7) 0.030 Uiso 1 1 d RD . .
H24 H 0.1790(9) 0.8541(7) 0.2700(6) 0.030 Uiso 1 1 d RD . .
N3 N 0.4200(7) 0.2935(7) 0.5068(5) 0.0257(13) Uani 1 1 d D . .
H31 H 0.4317(8) 0.3735(8) 0.5478(6) 0.031 Uiso 1 1 d RD . .
H32 H 0.3575(8) 0.2862(7) 0.4418(7) 0.031 Uiso 1 1 d RD . .
H33 H 0.3799(8) 0.2183(8) 0.5376(6) 0.031 Uiso 1 1 d RD . .
H34 H 0.5108(9) 0.2960(7) 0.5002(5) 0.031 Uiso 1 1 d RD . .
N4 N 0.1978(10) 0.1011(7) -0.0078(6) 0.0348(16) Uani 1 1 d . . .
N5 N 1.0000 0.0000 0.5000 0.029(2) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O17 U1 O13 148.84(17) . . ?
O17 U1 O1W 81.5(2) . . ?
O13 U1 O1W 79.03(17) . . ?
O17 U1 O6 79.79(18) . . ?
O13 U1 O6 128.12(16) . . ?
O1W U1 O6 146.52(16) . . ?
O17 U1 O2 78.03(19) . . ?
O13 U1 O2 93.71(19) . . ?
O1W U1 O2 125.18(18) . . ?
O6 U1 O2 77.31(17) . . ?
O17 U1 O9 129.41(16) . . ?
O13 U1 O9 74.58(16) . . ?
O1W U1 O9 89.43(19) . . ?
O6 U1 O9 81.45(17) . . ?
O2 U1 O9 141.20(17) . . ?
O17 U1 O5 129.80(18) . . ?
O13 U1 O5 71.82(16) . . ?
O1W U1 O5 148.66(18) . . ?
O6 U1 O5 57.12(16) . . ?
O2 U1 O5 69.04(17) . . ?
O9 U1 O5 72.17(16) . . ?
O17 U1 O10 72.82(16) . . ?
O13 U1 O10 123.81(17) . . ?
O1W U1 O10 74.37(17) . . ?
O6 U1 O10 73.69(16) . . ?
O2 U1 O10 141.78(18) . . ?
O9 U1 O10 56.86(15) . . ?
O5 U1 O10 112.82(15) . . ?
O17 U1 O1 79.26(18) . . ?
O13 U1 O1 71.35(17) . . ?
O1W U1 O1 70.11(18) . . ?
O6 U1 O1 132.08(17) . . ?
O2 U1 O1 56.40(17) . . ?
O9 U1 O1 142.86(16) . . ?
O5 U1 O1 109.78(16) . . ?
O10 U1 O1 137.38(16) . . ?
O17 U1 S1 78.38(12) . . ?
O13 U1 S1 80.46(13) . . ?
O1W U1 S1 97.85(14) . . ?
O6 U1 S1 105.20(12) . . ?
O2 U1 S1 28.34(12) . . ?
O9 U1 S1 152.15(11) . . ?
O5 U1 S1 88.58(12) . . ?
O10 U1 S1 150.94(12) . . ?
O1 U1 S1 28.11(12) . . ?
O17 U1 S2 105.34(14) . . ?
O13 U1 S2 100.05(12) . . ?
O1W U1 S2 163.63(14) . . ?
O6 U1 S2 28.46(12) . . ?
O2 U1 S2 71.13(12) . . ?
O9 U1 S2 74.70(12) . . ?
O5 U1 S2 28.66(11) . . ?
O10 U1 S2 93.20(12) . . ?
O1 U1 S2 125.37(12) . . ?
S1 U1 S2 98.10(4) . . ?
O17 U1 S3 101.06(12) . . ?
O13 U1 S3 100.21(13) . . ?
O1W U1 S3 82.43(14) . . ?
O6 U1 S3 74.28(12) . . ?
O2 U1 S3 151.24(12) . . ?
O9 U1 S3 28.39(10) . . ?
O5 U1 S3 91.50(11) . . ?
O10 U1 S3 28.55(11) . . ?
O1 U1 S3 152.26(12) . . ?
S1 U1 S3 179.32(4) . . ?
S2 U1 S3 81.66(4) . . ?
O4 S1 O3 112.0(3) . . ?
O4 S1 O1 110.9(3) . . ?
O3 S1 O1 110.2(4) . . ?
O4 S1 O2 110.8(3) . . ?
O3 S1 O2 110.2(3) . . ?
O1 S1 O2 102.3(3) . . ?
O4 S1 U1 127.5(2) . . ?
O3 S1 U1 120.4(2) . . ?
O1 S1 U1 52.4(2) . . ?
O2 S1 U1 50.1(2) . . ?
O8 S2 O7 113.2(3) . . ?
O8 S2 O5 108.4(3) . . ?
O7 S2 O5 112.0(3) . . ?
O8 S2 O6 111.4(3) . . ?
O7 S2 O6 109.7(3) . . ?
O5 S2 O6 101.7(3) . . ?
O8 S2 U1 121.9(2) . . ?
O7 S2 U1 124.9(2) . . ?
O5 S2 U1 51.82(19) . . ?
O6 S2 U1 49.91(19) . . ?
O8 S2 Na1 53.0(2) . . ?
O7 S2 Na1 140.7(3) . . ?
O5 S2 Na1 56.5(2) . . ?
O6 S2 Na1 109.5(2) . . ?
U1 S2 Na1 80.06(7) . . ?
O12 S3 O11 112.8(3) . . ?
O12 S3 O10 110.4(3) . . ?
O11 S3 O10 110.8(3) . . ?
O12 S3 O9 111.4(3) . . ?
O11 S3 O9 109.2(3) . . ?
O10 S3 O9 101.7(3) . . ?
O12 S3 U1 120.7(2) . . ?
O11 S3 U1 126.4(2) . . ?
O10 S3 U1 51.95(17) . . ?
O9 S3 U1 49.95(19) . . ?
O14 S4 O15 111.5(3) . . ?
O14 S4 O16 109.9(4) . . ?
O15 S4 O16 110.4(4) . . ?
O14 S4 O13 109.2(3) . . ?
O15 S4 O13 107.3(3) . . ?
O16 S4 O13 108.5(3) . . ?
O20 S5 O18 110.1(3) . . ?
O20 S5 O19 112.7(3) . . ?
O18 S5 O19 110.4(3) . . ?
O20 S5 O17 107.0(3) . . ?
O18 S5 O17 109.6(3) . . ?
O19 S5 O17 106.9(3) . . ?
O20 S5 Na1 53.2(2) . 1_655 ?
O18 S5 Na1 56.9(3) . 1_655 ?
O19 S5 Na1 131.0(2) . 1_655 ?
O17 S5 Na1 122.1(2) . 1_655 ?
S1 O1 U1 99.5(2) . . ?
S1 O2 U1 101.6(3) . . ?
S1 O4 Na1 149.0(3) . 1_655 ?
S2 O5 U1 99.5(2) . . ?
S2 O5 Na1 95.9(2) . . ?
U1 O5 Na1 103.57(18) . . ?
S2 O6 U1 101.6(2) . . ?
S2 O8 Na2 142.9(3) . . ?
S2 O8 Na1 101.1(3) . . ?
Na2 O8 Na1 93.4(2) . . ?
S3 O9 Na1 126.7(3) . . ?
S3 O9 U1 101.7(2) . . ?
Na1 O9 U1 114.96(19) . . ?
S3 O10 U1 99.5(2) . . ?
S3 O12 Na2 142.2(3) . . ?
S4 O13 U1 147.3(3) . . ?
S4 O14 Na1 127.0(3) . . ?
S5 O17 U1 153.7(3) . . ?
S5 O18 Na1 95.1(3) . 1_655 ?
S5 O20 Na2 136.9(3) . 1_655 ?
S5 O20 Na1 99.1(3) . 1_655 ?
Na2 O20 Na1 95.5(2) 1_655 1_655 ?
O14 Na1 O9 86.2(2) . . ?
O14 Na1 O4 77.6(2) . 1_455 ?
O9 Na1 O4 151.5(2) . 1_455 ?
O14 Na1 O20 157.3(2) . 1_455 ?
O9 Na1 O20 102.56(19) . 1_455 ?
O4 Na1 O20 85.4(2) 1_455 1_455 ?
O14 Na1 O18 105.6(3) . 1_455 ?
O9 Na1 O18 83.1(2) . 1_455 ?
O4 Na1 O18 78.9(2) 1_455 1_455 ?
O20 Na1 O18 55.72(18) 1_455 1_455 ?
O14 Na1 O8 124.1(2) . . ?
O9 Na1 O8 85.01(19) . . ?
O4 Na1 O8 123.5(2) 1_455 . ?
O20 Na1 O8 77.98(18) 1_455 . ?
O18 Na1 O8 127.8(2) 1_455 . ?
O14 Na1 O5 72.6(2) . . ?
O9 Na1 O5 68.08(17) . . ?
O4 Na1 O5 126.8(2) 1_455 . ?
O20 Na1 O5 130.1(2) 1_455 . ?
O18 Na1 O5 151.2(2) 1_455 . ?
O8 Na1 O5 53.00(15) . . ?
O14 Na1 S5 132.4(2) . 1_455 ?
O9 Na1 S5 93.60(15) . 1_455 ?
O4 Na1 S5 80.75(15) 1_455 1_455 ?
O20 Na1 S5 27.73(12) 1_455 1_455 ?
O18 Na1 S5 28.00(13) 1_455 1_455 ?
O8 Na1 S5 103.27(15) . 1_455 ?
O5 Na1 S5 149.61(16) . 1_455 ?
O14 Na1 S2 99.99(18) . . ?
O9 Na1 S2 72.11(14) . . ?
O4 Na1 S2 133.41(19) 1_455 . ?
O20 Na1 S2 102.65(16) 1_455 . ?
O18 Na1 S2 142.88(19) 1_455 . ?
O8 Na1 S2 25.87(11) . . ?
O5 Na1 S2 27.55(10) . . ?
S5 Na1 S2 125.25(11) 1_455 . ?
O14 Na1 Na2 161.97(19) . . ?
O9 Na1 Na2 84.56(14) . . ?
O4 Na1 Na2 116.69(18) 1_455 . ?
O20 Na1 Na2 40.70(13) 1_455 . ?
O18 Na1 Na2 88.64(16) 1_455 . ?
O8 Na1 Na2 39.59(11) . . ?
O5 Na1 Na2 89.58(13) . . ?
S5 Na1 Na2 63.83(6) 1_455 . ?
S2 Na1 Na2 62.38(7) . . ?
O14 Na1 U1 73.00(15) . . ?
O9 Na1 U1 32.62(12) . . ?
O4 Na1 U1 149.84(17) 1_455 . ?
O20 Na1 U1 124.77(16) 1_455 . ?
O18 Na1 U1 115.25(18) 1_455 . ?
O8 Na1 U1 70.45(13) . . ?
O5 Na1 U1 36.06(11) . . ?
S5 Na1 U1 124.73(10) 1_455 . ?
S2 Na1 U1 48.44(5) . . ?
Na2 Na1 U1 91.10(7) . . ?
O8 Na2 O8 180.0 2_665 . ?
O8 Na2 O20 87.97(19) 2_665 2_765 ?
O8 Na2 O20 92.03(19) . 2_765 ?
O8 Na2 O20 92.03(19) 2_665 1_455 ?
O8 Na2 O20 87.97(19) . 1_455 ?
O20 Na2 O20 180.0(3) 2_765 1_455 ?
O8 Na2 O12 95.06(16) 2_665 . ?
O8 Na2 O12 84.94(16) . . ?
O20 Na2 O12 99.51(17) 2_765 . ?
O20 Na2 O12 80.49(17) 1_455 . ?
O8 Na2 O12 84.94(16) 2_665 2_665 ?
O8 Na2 O12 95.06(16) . 2_665 ?
O20 Na2 O12 80.49(17) 2_765 2_665 ?
O20 Na2 O12 99.51(17) 1_455 2_665 ?
O12 Na2 O12 180.0 . 2_665 ?
O8 Na2 Na1 46.97(16) 2_665 2_665 ?
O8 Na2 Na1 133.03(16) . 2_665 ?
O20 Na2 Na1 43.76(14) 2_765 2_665 ?
O20 Na2 Na1 136.24(14) 1_455 2_665 ?
O12 Na2 Na1 112.65(12) . 2_665 ?
O12 Na2 Na1 67.35(12) 2_665 2_665 ?
O8 Na2 Na1 133.03(16) 2_665 . ?
O8 Na2 Na1 46.97(16) . . ?
O20 Na2 Na1 136.24(14) 2_765 . ?
O20 Na2 Na1 43.76(14) 1_455 . ?
O12 Na2 Na1 67.35(12) . . ?
O12 Na2 Na1 112.65(12) 2_665 . ?
Na1 Na2 Na1 180.0 2_665 . ?
H61 O3W H62 104.0 . . ?
H11 N1 H12 109.6 . . ?
H11 N1 H13 109.5 . . ?
H12 N1 H13 109.5 . . ?
H11 N1 H14 109.5 . . ?
H12 N1 H14 109.3 . . ?
H13 N1 H14 109.4 . . ?
H21 N2 H22 109.5 . . ?
H21 N2 H23 109.1 . . ?
H22 N2 H23 109.4 . . ?
H21 N2 H24 109.4 . . ?
H22 N2 H24 109.9 . . ?
H23 N2 H24 109.5 . . ?
H31 N3 H32 109.4 . . ?
H31 N3 H33 109.3 . . ?
H32 N3 H33 109.5 . . ?
H31 N3 H34 109.5 . . ?
H32 N3 H34 109.6 . . ?
H33 N3 H34 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O17 2.295(5) . ?
U1 O13 2.325(5) . ?
U1 O1W 2.390(5) . ?
U1 O6 2.425(5) . ?
U1 O2 2.428(5) . ?
U1 O9 2.429(5) . ?
U1 O5 2.474(5) . ?
U1 O10 2.482(4) . ?
U1 O1 2.491(5) . ?
U1 S1 3.1027(16) . ?
U1 S2 3.1043(15) . ?
U1 S3 3.1084(15) . ?
S1 O4 1.447(6) . ?
S1 O3 1.461(5) . ?
S1 O1 1.483(5) . ?
S1 O2 1.503(5) . ?
S2 O8 1.444(5) . ?
S2 O7 1.446(5) . ?
S2 O5 1.510(5) . ?
S2 O6 1.511(5) . ?
S2 Na1 3.247(4) . ?
S3 O12 1.448(5) . ?
S3 O11 1.455(5) . ?
S3 O10 1.506(5) . ?
S3 O9 1.509(4) . ?
S4 O14 1.450(5) . ?
S4 O15 1.454(5) . ?
S4 O16 1.464(6) . ?
S4 O13 1.505(5) . ?
S5 O20 1.458(5) . ?
S5 O18 1.458(6) . ?
S5 O19 1.459(5) . ?
S5 O17 1.492(5) . ?
S5 Na1 3.094(3) 1_655 ?
O4 Na1 2.447(7) 1_655 ?
O5 Na1 2.723(6) . ?
O8 Na2 2.305(5) . ?
O8 Na1 2.643(7) . ?
O9 Na1 2.417(6) . ?
O12 Na2 2.701(5) . ?
O14 Na1 2.368(6) . ?
O18 Na1 2.603(7) 1_655 ?
O20 Na2 2.365(5) 1_655 ?
O20 Na1 2.508(6) 1_655 ?
Na1 O4 2.447(7) 1_455 ?
Na1 O20 2.508(6) 1_455 ?
Na1 O18 2.603(7) 1_455 ?
Na1 S5 3.094(3) 1_455 ?
Na1 Na2 3.610(3) . ?
Na2 O8 2.305(5) 2_665 ?
Na2 O20 2.365(5) 2_765 ?
Na2 O20 2.365(5) 1_455 ?
Na2 O12 2.701(5) 2_665 ?
Na2 Na1 3.610(3) 2_665 ?
O3W H61 0.9513 . ?
O3W H62 0.9512 . ?
N1 H11 0.8792 . ?
N1 H12 0.8803 . ?
N1 H13 0.8800 . ?
N1 H14 0.8816 . ?
N2 H21 0.8824 . ?
N2 H22 0.8784 . ?
N2 H23 0.8820 . ?
N2 H24 0.8788 . ?
N3 H31 0.8799 . ?
N3 H32 0.8783 . ?
N3 H33 0.8796 . ?
N3 H34 0.8784 . ?
