#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513170.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_4513170
loop_
_publ_author_name
'Thangavelu, Sonia G.'
'Butcher, Ray J.'
'Cahill, Christopher L.'
_publ_section_title
;
 Role of N-Donor Sterics on the Coordination Environment and
 Dimensionality of Uranyl Thiophenedicarboxylate Coordination Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3481
_journal_paper_doi               10.1021/acs.cgd.5b00549
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C36 H12 Na4 O40 S6 U4'
_chemical_formula_sum            'C36 H12 Na4 O40 S6 U4'
_chemical_formula_weight         2320.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.758(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5640(17)
_cell_length_b                   10.2788(9)
_cell_length_c                   31.583(3)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.139
_cell_measurement_theta_min      2.212
_cell_volume                     6026.0(10)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SHELXS-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WINGX (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            113085
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.414
_diffrn_reflns_theta_min         2.194
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX CCD'
_exptl_absorpt_coefficient_mu    11.057
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.558
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.142
_refine_diff_density_max         4.621
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         17295
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1002P)²+22.0183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11978
_reflns_number_total             17295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00549_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513170--4513176.cif.
;
_cod_original_cell_volume        6025.9(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4513170
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.284
_shelx_estimated_absorpt_t_max   0.303
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.30716(2) 0.87727(4) 0.46044(2) 0.03565(10) Uani 1 1 d . . . . .
U2 U 0.30594(2) 0.62993(4) 0.79059(2) 0.03516(10) Uani 1 1 d . . . . .
U3 U 0.66828(2) 0.41540(4) 0.69077(2) 0.04113(11) Uani 1 1 d . . . . .
U4 U 1.16549(2) 0.39254(4) 0.51869(2) 0.04506(11) Uani 1 1 d . . . . .
Na1 Na 0.7075(2) 0.5223(4) 0.57203(12) 0.0452(9) Uani 1 1 d . . . . .
Na2 Na 0.6273(2) 0.0404(4) 0.66043(12) 0.0476(9) Uani 1 1 d . . . . .
Na3 Na 0.4465(2) 0.5343(4) 0.70625(14) 0.0528(11) Uani 1 1 d . . . . .
S1 S 0.55693(13) 0.8974(3) 0.37426(7) 0.0400(5) Uani 1 1 d . . . . .
S2 S 0.05852(13) 0.9098(3) 0.37458(8) 0.0414(5) Uani 1 1 d . . . . .
S3 S 0.30889(13) 0.7515(3) 0.62570(7) 0.0401(5) Uani 1 1 d . . . . .
S5 S 0.91255(14) 0.4123(3) 0.59977(8) 0.0411(5) Uani 1 1 d . . . . .
S4 S 0.67543(14) 0.2625(3) 0.85394(8) 0.0446(6) Uani 1 1 d . . . . .
S6 S 0.41122(15) 0.4602(3) 0.60588(9) 0.0513(6) Uani 1 1 d . . . . .
O1 O 0.3045(4) 0.7059(7) 0.4501(2) 0.0399(15) Uani 1 1 d . . . . .
O2 O 0.3087(4) 1.0484(7) 0.4702(2) 0.0482(17) Uani 1 1 d . . . . .
O3 O 0.4379(4) 0.8735(7) 0.4759(2) 0.0426(16) Uani 1 1 d . . . . .
O4 O 0.4078(4) 0.8996(7) 0.4095(2) 0.0402(15) Uani 1 1 d . . . . .
O5 O 0.7684(4) 0.8868(7) 0.3653(2) 0.0410(15) Uani 1 1 d . . . . .
O6 O 0.6813(4) 0.8740(7) 0.3166(2) 0.0379(14) Uani 1 1 d . . . . .
O7 O 0.2681(4) 0.9227(7) 0.3865(2) 0.0402(15) Uani 1 1 d . . . . .
O8 O 0.1837(4) 0.8991(9) 0.4335(2) 0.054(2) Uani 1 1 d . . . . .
O9 O -0.0640(4) 0.8760(7) 0.2730(2) 0.0442(16) Uani 1 1 d . . . . .
O10 O -0.0907(3) 0.8947(7) 0.3401(2) 0.0436(16) Uani 1 1 d . . . . .
O11 O 0.2190(4) 0.8509(8) 0.5168(2) 0.0478(18) Uani 1 1 d . . . . .
O12 O 0.3313(4) 0.8210(7) 0.5345(2) 0.0425(15) Uani 1 1 d . . . . .
O13 O 0.3316(4) 0.6486(7) 0.7144(2) 0.0430(16) Uani 1 1 d . . . . .
O14 O 0.2178(4) 0.6561(7) 0.7330(2) 0.0395(14) Uani 1 1 d . . . . .
O15 O 0.3121(4) 0.8028(7) 0.7949(2) 0.0412(15) Uani 1 1 d . . . . .
O16 O 0.3018(4) 0.4580(7) 0.7852(2) 0.0434(16) Uani 1 1 d . . . . .
O17 O 0.6704(4) 0.2447(8) 0.6781(3) 0.0541(19) Uani 1 1 d . . . . .
O18 O 0.6669(4) 0.5844(7) 0.7025(2) 0.0487(17) Uani 1 1 d . . . . .
O19 O 0.6970(4) 0.3551(7) 0.7644(2) 0.0447(16) Uani 1 1 d . . . . .
O20 O 0.5821(4) 0.3604(8) 0.7459(2) 0.0490(18) Uani 1 1 d . . . . .
O21 O 0.6951(4) 0.1574(8) 0.9431(2) 0.0497(18) Uani 1 1 d . . . . .
O22 O 0.5833(4) 0.1969(8) 0.9631(2) 0.0536(19) Uani 1 1 d . . . . .
O23 O 0.7980(4) 0.4202(7) 0.7028(2) 0.0438(16) Uani 1 1 d . . . . .
O24 O 0.7634(4) 0.4423(7) 0.6367(2) 0.0417(15) Uani 1 1 d . . . . .
O25 O 1.1219(4) 0.4340(9) 0.5894(2) 0.053(2) Uani 1 1 d . . . . .
O26 O 1.0409(4) 0.3668(8) 0.5435(2) 0.0521(19) Uani 1 1 d . . . . .
O27 O 0.5391(4) 0.4367(8) 0.6673(2) 0.0459(17) Uani 1 1 d . . . . .
O28 O 0.6222(4) 0.4528(8) 0.6190(2) 0.0495(18) Uani 1 1 d . . . . .
O29 O 0.2631(4) 0.4569(9) 0.5675(2) 0.055(2) Uani 1 1 d . . . . .
O30 O 0.2933(4) 0.4302(9) 0.5013(2) 0.055(2) Uani 1 1 d . . . . .
O31 O 1.1839(4) 0.2274(8) 0.5322(3) 0.055(2) Uani 1 1 d . . . . .
O32 O 1.1468(5) 0.5555(8) 0.5038(2) 0.057(2) Uani 1 1 d . . . . .
O1W O 0.6412(6) 0.7235(10) 0.5761(3) 0.082(3) Uani 1 1 d . . . . .
O2WA O 0.6218(7) -0.1814(13) 0.6566(4) 0.065(3) Uani 0.658(14) 1 d . U P A 1
O2WB O 0.5587(15) -0.156(3) 0.6261(9) 0.065(3) Uani 0.342(14) 1 d . U P A 2
O3W O 0.5429(4) 0.0910(7) 0.7160(2) 0.0478(17) Uani 1 1 d . . . . .
O4W O 0.3962(4) 0.3336(8) 0.7250(3) 0.056(2) Uani 1 1 d . . . . .
O5W O 0.4789(6) 0.7318(11) 0.6764(4) 0.094(3) Uani 1 1 d . U . . .
Na4 Na 0.5897(4) 1.0574(9) 0.2726(3) 0.111(2) Uani 1 1 d . . . . .
O6W O 0.4913(5) 0.7748(10) 0.5565(3) 0.072(2) Uani 1 1 d . . . . .
O7W O 1.0994(5) 0.0396(11) 0.5727(3) 0.077(3) Uani 1 1 d . . . . .
O8W O 1.0353(7) 0.1523(13) 0.5152(4) 0.102(4) Uani 1 1 d . . . . .
C1 C 0.4561(6) 0.8893(11) 0.4374(3) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.5327(5) 0.8912(11) 0.4260(3) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.5898(5) 0.8829(11) 0.4533(3) 0.044(2) Uani 1 1 d . . . . .
H8 H 0.5855 0.8762 0.4832 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6573(5) 0.8853(11) 0.4317(3) 0.045(2) Uani 1 1 d . . . . .
H9 H 0.7033 0.8845 0.4452 0.054 Uiso 1 1 calc R U . . .
C5 C 0.6464(5) 0.8891(10) 0.3888(3) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.7008(6) 0.8851(9) 0.3560(3) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.2021(6) 0.9099(11) 0.3940(3) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.1470(5) 0.9029(10) 0.3613(3) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.1560(6) 0.8823(10) 0.3183(3) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.2018 0.8761 0.3053 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0918(5) 0.8718(10) 0.2965(3) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.0880 0.8574 0.2669 0.049 Uiso 1 1 calc R U . . .
C11 C 0.0332(5) 0.8846(9) 0.3229(3) 0.039(2) Uani 1 1 d . . . . .
C12 C -0.0438(6) 0.8856(10) 0.3113(3) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.2659(5) 0.8192(11) 0.5443(3) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.2450(5) 0.7780(10) 0.5877(3) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.1769(5) 0.7518(12) 0.6007(3) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.1347 0.7610 0.5836 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1778(6) 0.7087(11) 0.6435(3) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.1357 0.6848 0.6585 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2452(5) 0.7053(10) 0.6606(3) 0.039(2) Uani 1 1 d . . . . .
C18 C 0.2653(6) 0.6668(10) 0.7041(3) 0.041(2) Uani 1 1 d . . . . .
C19 C 0.6310(6) 0.3387(10) 0.7737(3) 0.043(2) Uani 1 1 d . . . . .
C20 C 0.6110(5) 0.2965(10) 0.8156(3) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.5415(6) 0.2825(10) 0.8326(3) 0.044(2) Uani 1 1 d . . . . .
H27 H 0.4985 0.2939 0.8164 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5422(6) 0.2505(10) 0.8750(3) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.4999 0.2410 0.8913 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6104(6) 0.2340(10) 0.8911(3) 0.043(2) Uani 1 1 d . . . . .
C24 C 0.6300(6) 0.1941(10) 0.9344(4) 0.049(2) Uani 1 1 d . . . . .
C25 C 0.8135(6) 0.4331(10) 0.6649(3) 0.043(2) Uani 1 1 d . . . . .
C26 C 0.8898(5) 0.4332(10) 0.6520(3) 0.040(2) Uani 1 1 d . . . . .
C27 C 0.9493(5) 0.4469(11) 0.6780(3) 0.044(2) Uani 1 1 d . . . . .
H20 H 0.9469 0.4577 0.7078 0.053 Uiso 1 1 calc R U . . .
C28 C 1.0143(5) 0.4431(10) 0.6553(3) 0.042(2) Uani 1 1 d . . . . .
H21 H 1.0606 0.4535 0.6681 0.050 Uiso 1 1 calc R U . . .
C29 C 1.0033(5) 0.4229(9) 0.6134(3) 0.0374(19) Uani 1 1 d . . . . .
C30 C 1.0585(6) 0.4061(11) 0.5799(3) 0.045(2) Uani 1 1 d . . . . .
C31 C 0.5561(5) 0.4465(11) 0.6286(3) 0.044(2) Uani 1 1 d . . . . .
C32 C 0.5023(6) 0.4446(12) 0.5955(3) 0.051(3) Uani 1 1 d . . . . .
C33 C 0.5117(7) 0.4196(14) 0.5525(4) 0.061(3) Uani 1 1 d . . . . .
H32 H 0.5571 0.4060 0.5398 0.073 Uiso 1 1 calc R U . . .
C34 C 0.4459(7) 0.4168(12) 0.5304(4) 0.058(3) Uani 1 1 d . . . . .
H31 H 0.4421 0.3965 0.5011 0.070 Uiso 1 1 calc R U . . .
C35 C 0.3898(6) 0.4448(12) 0.5537(4) 0.052(3) Uani 1 1 d . . . . .
C36 C 0.3101(6) 0.4468(13) 0.5396(4) 0.054(3) Uani 1 1 d . . . . .
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'
Na Na 0.0362 0.0249 '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'
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 179.1(3) . .
O2 U1 O8 89.0(3) . .
O1 U1 O8 90.2(3) . .
O2 U1 O12 93.8(3) . .
O1 U1 O12 86.9(3) . .
O8 U1 O12 120.9(2) . .
O2 U1 O11 89.6(3) . .
O1 U1 O11 90.4(3) . .
O8 U1 O11 68.3(2) . .
O12 U1 O11 52.8(2) . .
O2 U1 O3 88.2(3) . .
O1 U1 O3 92.6(3) . .
O8 U1 O3 170.0(2) . .
O12 U1 O3 68.9(2) . .
O11 U1 O3 121.3(2) . .
O2 U1 O7 88.9(3) . .
O1 U1 O7 90.4(3) . .
O8 U1 O7 52.7(2) . .
O12 U1 O7 173.1(2) . .
O11 U1 O7 121.0(2) . .
O3 U1 O7 117.6(2) . .
O2 U1 O4 90.6(3) . .
O1 U1 O4 89.5(3) . .
O8 U1 O4 118.3(2) . .
O12 U1 O4 120.6(2) . .
O11 U1 O4 173.4(2) . .
O3 U1 O4 52.1(2) . .
O7 U1 O4 65.6(2) . .
O2 U1 C13 92.9(3) . .
O1 U1 C13 87.5(3) . .
O8 U1 C13 94.6(3) . .
O12 U1 C13 26.3(3) . .
O11 U1 C13 26.5(3) . .
O3 U1 C13 95.1(3) . .
O7 U1 C13 147.3(3) . .
O4 U1 C13 146.9(3) . .
O2 U1 C7 91.1(3) . .
O1 U1 C7 88.0(3) . .
O8 U1 C7 27.0(3) . .
O12 U1 C7 147.4(3) . .
O11 U1 C7 95.2(3) . .
O3 U1 C7 143.5(3) . .
O7 U1 C7 25.9(3) . .
O4 U1 C7 91.4(3) . .
C13 U1 C7 121.3(3) . .
O2 U1 C1 89.3(3) . .
O1 U1 C1 91.2(3) . .
O8 U1 C1 144.1(3) . .
O12 U1 C1 95.0(3) . .
O11 U1 C1 147.6(3) . .
O3 U1 C1 26.3(3) . .
O7 U1 C1 91.4(3) . .
O4 U1 C1 25.8(3) . .
C13 U1 C1 121.3(3) . .
C7 U1 C1 117.3(3) . .
O2 U1 Na2 87.3(2) . 3_666
O1 U1 Na2 92.3(2) . 3_666
O8 U1 Na2 86.90(18) . 3_666
O12 U1 Na2 152.17(17) . 3_666
O11 U1 Na2 155.05(17) . 3_666
O3 U1 Na2 83.39(17) . 3_666
O7 U1 Na2 34.23(17) . 3_666
O4 U1 Na2 31.55(17) . 3_666
C13 U1 Na2 178.5(2) . 3_666
C7 U1 Na2 60.2(2) . 3_666
C1 U1 Na2 57.2(2) . 3_666
O16 U2 O15 178.3(3) . .
O16 U2 O14 90.6(3) . .
O15 U2 O14 89.4(3) . .
O16 U2 O13 89.6(3) . .
O15 U2 O13 89.1(3) . .
O14 U2 O13 53.3(2) . .
O16 U2 O6 88.6(3) . 4_576
O15 U2 O6 92.9(3) . 4_576
O14 U2 O6 68.2(2) . 4_576
O13 U2 O6 121.3(2) . 4_576
O16 U2 O10 89.5(3) . 4_676
O15 U2 O10 90.3(3) . 4_676
O14 U2 O10 171.1(2) . 4_676
O13 U2 O10 117.8(2) . 4_676
O6 U2 O10 120.8(2) 4_576 4_676
O16 U2 O5 90.6(3) . 4_576
O15 U2 O5 90.9(3) . 4_576
O14 U2 O5 121.5(2) . 4_576
O13 U2 O5 174.8(2) . 4_576
O6 U2 O5 53.5(2) 4_576 4_576
O10 U2 O5 67.4(2) 4_676 4_576
O16 U2 O9 89.7(3) . 4_676
O15 U2 O9 88.9(3) . 4_676
O14 U2 O9 118.6(2) . 4_676
O13 U2 O9 65.4(2) . 4_676
O6 U2 O9 173.0(2) 4_576 4_676
O10 U2 O9 52.5(2) 4_676 4_676
O5 U2 O9 119.8(2) 4_576 4_676
O16 U2 C18 91.7(3) . .
O15 U2 C18 87.5(3) . .
O14 U2 C18 26.7(2) . .
O13 U2 C18 26.7(3) . .
O6 U2 C18 94.8(3) 4_576 .
O10 U2 C18 144.4(3) 4_676 .
O5 U2 C18 148.1(3) 4_576 .
O9 U2 C18 92.0(3) 4_676 .
O16 U2 C12 90.4(3) . 4_676
O15 U2 C12 88.7(3) . 4_676
O14 U2 C12 144.8(3) . 4_676
O13 U2 C12 91.6(3) . 4_676
O6 U2 C12 147.1(3) 4_576 4_676
O10 U2 C12 26.3(3) 4_676 4_676
O5 U2 C12 93.6(3) 4_576 4_676
O9 U2 C12 26.2(3) 4_676 4_676
C18 U2 C12 118.1(3) . 4_676
O16 U2 C6 89.2(3) . 4_576
O15 U2 C6 92.4(3) . 4_576
O14 U2 C6 95.0(3) . 4_576
O13 U2 C6 148.2(3) . 4_576
O6 U2 C6 26.8(3) 4_576 4_576
O10 U2 C6 94.0(3) 4_676 4_576
O5 U2 C6 26.6(3) 4_576 4_576
O9 U2 C6 146.4(3) 4_676 4_576
C18 U2 C6 121.6(3) . 4_576
C12 U2 C6 120.2(3) 4_676 4_576
O16 U2 Na3 73.2(2) . .
O15 U2 Na3 105.2(2) . .
O14 U2 Na3 88.08(17) . .
O13 U2 Na3 37.78(18) . .
O6 U2 Na3 150.10(18) 4_576 .
O10 U2 Na3 83.42(17) 4_676 .
O5 U2 Na3 146.83(18) 4_576 .
O9 U2 Na3 34.55(19) 4_676 .
C18 U2 Na3 63.1(2) . .
C12 U2 Na3 58.7(2) 4_676 .
C6 U2 Na3 162.2(2) 4_576 .
O18 U3 O17 179.0(3) . .
O18 U3 O23 87.9(3) . .
O17 U3 O23 91.7(3) . .
O18 U3 O28 92.0(3) . .
O17 U3 O28 87.4(3) . .
O23 U3 O28 118.3(2) . .
O18 U3 O20 93.8(3) . .
O17 U3 O20 87.1(3) . .
O23 U3 O20 123.3(3) . .
O28 U3 O20 118.2(3) . .
O18 U3 O19 93.0(3) . .
O17 U3 O19 87.7(3) . .
O23 U3 O19 69.9(2) . .
O28 U3 O19 170.5(2) . .
O20 U3 O19 53.4(3) . .
O18 U3 O24 92.7(3) . .
O17 U3 O24 86.4(3) . .
O23 U3 O24 52.8(2) . .
O28 U3 O24 65.7(2) . .
O20 U3 O24 172.3(2) . .
O19 U3 O24 122.0(2) . .
O18 U3 O27 87.7(3) . .
O17 U3 O27 92.5(3) . .
O23 U3 O27 169.7(2) . .
O28 U3 O27 52.5(2) . .
O20 U3 O27 66.4(3) . .
O19 U3 O27 119.7(2) . .
O24 U3 O27 118.1(2) . .
O18 U3 C25 90.8(3) . .
O17 U3 C25 88.5(3) . .
O23 U3 C25 25.9(3) . .
O28 U3 C25 92.6(3) . .
O20 U3 C25 148.7(3) . .
O19 U3 C25 95.4(3) . .
O24 U3 C25 26.9(3) . .
O27 U3 C25 144.9(3) . .
O18 U3 C19 94.3(3) . .
O17 U3 C19 86.6(3) . .
O23 U3 C19 96.6(3) . .
O28 U3 C19 144.7(3) . .
O20 U3 C19 26.7(3) . .
O19 U3 C19 26.7(3) . .
O24 U3 C19 148.3(3) . .
O27 U3 C19 93.1(3) . .
C25 U3 C19 122.0(3) . .
O18 U3 C31 91.3(3) . .
O17 U3 C31 88.5(4) . .
O23 U3 C31 144.5(3) . .
O28 U3 C31 26.2(2) . .
O20 U3 C31 92.1(3) . .
O19 U3 C31 145.5(3) . .
O24 U3 C31 91.9(2) . .
O27 U3 C31 26.3(2) . .
C25 U3 C31 118.8(3) . .
C19 U3 C31 118.8(3) . .
O18 U3 Na1 86.0(3) . .
O17 U3 Na1 93.1(3) . .
O23 U3 Na1 87.03(18) . .
O28 U3 Na1 31.69(17) . .
O20 U3 Na1 149.6(2) . .
O19 U3 Na1 156.92(18) . .
O24 U3 Na1 35.22(17) . .
O27 U3 Na1 83.31(17) . .
C25 U3 Na1 61.6(2) . .
C19 U3 Na1 176.3(2) . .
C31 U3 Na1 57.5(2) . .
O32 U4 O31 178.5(4) . .
O32 U4 O25 90.7(3) . .
O31 U4 O25 90.7(3) . .
O32 U4 O29 93.0(3) . 1_655
O31 U4 O29 88.2(4) . 1_655
O25 U4 O29 68.1(2) . 1_655
O32 U4 O26 90.2(4) . .
O31 U4 O26 90.0(3) . .
O25 U4 O26 53.1(3) . .
O29 U4 O26 121.2(2) 1_655 .
O32 U4 O30 88.8(4) . 1_655
O31 U4 O30 91.2(3) . 1_655
O25 U4 O30 120.7(3) . 1_655
O29 U4 O30 52.7(2) 1_655 1_655
O26 U4 O30 173.7(3) . 1_655
O32 U4 O22 92.6(3) . 4_665
O31 U4 O22 86.1(4) . 4_665
O25 U4 O22 120.4(2) . 4_665
O29 U4 O22 169.7(3) 1_655 4_665
O26 U4 O22 67.4(2) . 4_665
O30 U4 O22 118.9(2) 1_655 4_665
O32 U4 O21 89.2(3) . 4_665
O31 U4 O21 89.4(3) . 4_665
O25 U4 O21 173.0(3) . 4_665
O29 U4 O21 118.9(2) 1_655 4_665
O26 U4 O21 119.9(3) . 4_665
O30 U4 O21 66.3(2) 1_655 4_665
O22 U4 O21 52.6(2) 4_665 4_665
O32 U4 C30 89.9(4) . .
O31 U4 C30 91.0(3) . .
O25 U4 C30 26.4(3) . .
O29 U4 C30 94.5(3) 1_655 .
O26 U4 C30 26.8(3) . .
O30 U4 C30 147.0(3) 1_655 .
O22 U4 C30 94.1(3) 4_665 .
O21 U4 C30 146.6(3) 4_665 .
O32 U4 C36 93.3(4) . 1_655
O31 U4 C36 87.3(4) . 1_655
O25 U4 C36 94.5(3) . 1_655
O29 U4 C36 26.4(3) 1_655 1_655
O26 U4 C36 147.5(3) . 1_655
O30 U4 C36 26.5(3) 1_655 1_655
O22 U4 C36 144.5(3) 4_665 1_655
O21 U4 C36 92.5(3) 4_665 1_655
C30 U4 C36 120.8(3) . 1_655
O32 U4 C24 90.3(3) . 4_665
O31 U4 C24 88.2(4) . 4_665
O25 U4 C24 146.3(3) . 4_665
O29 U4 C24 145.4(3) 1_655 4_665
O26 U4 C24 93.2(3) . 4_665
O30 U4 C24 93.0(3) 1_655 4_665
O22 U4 C24 25.9(3) 4_665 4_665
O21 U4 C24 26.7(3) 4_665 4_665
C30 U4 C24 120.0(3) . 4_665
C36 U4 C24 119.0(3) 1_655 4_665
O32 U4 Na1 72.9(3) . 3_766
O31 U4 Na1 106.2(3) . 3_766
O25 U4 Na1 149.8(2) . 3_766
O29 U4 Na1 87.20(18) 1_655 3_766
O26 U4 Na1 148.21(19) . 3_766
O30 U4 Na1 36.63(19) 1_655 3_766
O22 U4 Na1 86.22(17) 4_665 3_766
O21 U4 Na1 36.08(19) 4_665 3_766
C30 U4 Na1 162.8(2) . 3_766
C36 U4 Na1 62.4(2) 1_655 3_766
C24 U4 Na1 61.0(2) 4_665 3_766
O28 Na1 O21 149.3(3) . 2_656
O28 Na1 O30 134.5(3) . 3_666
O21 Na1 O30 70.8(3) 2_656 3_666
O28 Na1 O1W 82.8(3) . .
O21 Na1 O1W 84.1(3) 2_656 .
O30 Na1 O1W 83.1(3) 3_666 .
O28 Na1 O24 69.0(3) . .
O21 Na1 O24 92.9(3) 2_656 .
O30 Na1 O24 153.1(3) 3_666 .
O1W Na1 O24 117.3(3) . .
O28 Na1 O1 80.0(3) . 3_666
O21 Na1 O1 125.2(3) 2_656 3_666
O30 Na1 O1 85.4(3) 3_666 3_666
O1W Na1 O1 142.2(4) . 3_666
O24 Na1 O1 87.3(3) . 3_666
O28 Na1 U4 171.4(3) . 3_766
O21 Na1 U4 39.24(19) 2_656 3_766
O30 Na1 U4 38.5(2) 3_666 3_766
O1W Na1 U4 99.4(2) . 3_766
O24 Na1 U4 116.5(2) . 3_766
O1 Na1 U4 93.44(19) 3_666 3_766
O28 Na1 U3 34.0(2) . .
O21 Na1 U3 120.6(2) 2_656 .
O30 Na1 U3 168.3(2) 3_666 .
O1W Na1 U3 94.9(2) . .
O24 Na1 U3 36.35(16) . .
O1 Na1 U3 89.28(19) 3_666 .
U4 Na1 U3 152.59(12) 3_766 .
O2WA Na2 O17 159.0(5) . .
O2WA Na2 O4 101.4(4) . 3_666
O17 Na2 O4 94.5(3) . 3_666
O2WA Na2 O3W 102.9(4) . .
O17 Na2 O3W 81.7(3) . .
O4 Na2 O3W 116.5(3) 3_666 .
O2WA Na2 O7 98.9(4) . 3_666
O17 Na2 O7 74.6(3) . 3_666
O4 Na2 O7 67.2(2) 3_666 3_666
O3W Na2 O7 156.3(3) . 3_666
O17 Na2 O2WB 165.0(7) . .
O4 Na2 O2WB 71.8(7) 3_666 .
O3W Na2 O2WB 98.7(5) . .
O7 Na2 O2WB 104.5(5) 3_666 .
O2WA Na2 U3 166.4(4) . .
O17 Na2 U3 9.4(2) . .
O4 Na2 U3 91.2(2) 3_666 .
O3W Na2 U3 75.2(2) . .
O7 Na2 U3 81.4(2) 3_666 .
O2WB Na2 U3 157.5(7) . .
O2WA Na2 U1 99.7(3) . 3_666
O17 Na2 U1 86.0(2) . 3_666
O4 Na2 U1 33.26(17) 3_666 3_666
O3W Na2 U1 146.1(2) . 3_666
O7 Na2 U1 34.09(16) 3_666 3_666
O2WB Na2 U1 85.5(5) . 3_666
U3 Na2 U1 88.09(8) . 3_666
O9 Na3 O5W 92.7(4) 4_676 .
O9 Na3 O4W 94.7(3) 4_676 .
O5W Na3 O4W 168.2(5) . .
O9 Na3 O27 135.9(3) 4_676 .
O5W Na3 O27 88.0(4) . .
O4W Na3 O27 93.0(3) . .
O9 Na3 O13 68.2(3) 4_676 .
O5W Na3 O13 81.6(3) . .
O4W Na3 O13 92.6(3) . .
O27 Na3 O13 154.5(3) . .
O9 Na3 S6 160.9(3) 4_676 .
O5W Na3 S6 82.0(4) . .
O4W Na3 S6 88.0(2) . .
O27 Na3 S6 62.5(2) . .
O13 Na3 S6 92.9(2) . .
O9 Na3 U2 37.54(18) 4_676 .
O5W Na3 U2 103.8(3) . .
O4W Na3 U2 77.1(2) . .
O27 Na3 U2 165.9(3) . .
O13 Na3 U2 38.04(17) . .
S6 Na3 U2 126.04(14) . .
C2 S1 C5 90.5(5) . .
C8 S2 C11 90.7(5) . .
C17 S3 C14 91.0(5) . .
C26 S5 C29 90.3(5) . .
C23 S4 C20 91.6(5) . .
C35 S6 C32 91.4(5) . .
C35 S6 Na3 171.8(5) . .
C32 S6 Na3 91.2(4) . .
U1 O1 Na1 172.9(4) . 3_666
C1 O3 U1 94.7(6) . .
C1 O4 Na2 149.3(6) . 3_666
C1 O4 U1 94.3(6) . .
Na2 O4 U1 115.2(3) 3_666 .
C6 O5 U2 93.8(6) . 4_675
C6 O6 U2 94.0(6) . 4_675
C6 O6 Na4 124.1(6) . .
U2 O6 Na4 113.6(3) 4_675 .
C7 O7 U1 94.5(6) . .
C7 O7 Na2 153.8(6) . 3_666
U1 O7 Na2 111.7(3) . 3_666
C7 O8 U1 94.9(6) . .
C12 O9 Na3 144.4(7) . 4_575
C12 O9 U2 93.7(6) . 4_575
Na3 O9 U2 107.9(3) 4_575 4_575
C12 O10 U2 94.2(6) . 4_575
C13 O11 U1 93.8(5) . .
C13 O12 U1 94.1(6) . .
C18 O13 Na3 151.1(7) . .
C18 O13 U2 93.6(5) . .
Na3 O13 U2 104.2(3) . .
C18 O14 U2 94.6(6) . .
U3 O17 Na2 158.4(5) . .
C19 O19 U3 93.1(6) . .
C19 O20 U3 93.7(6) . .
C24 O21 Na1 148.7(7) . 2_646
C24 O21 U4 92.7(6) . 4_566
Na1 O21 U4 104.7(3) 2_646 4_566
C24 O22 U4 94.5(7) . 4_566
C25 O23 U3 95.3(6) . .
C25 O24 Na1 155.4(7) . .
C25 O24 U3 91.7(6) . .
Na1 O24 U3 108.4(3) . .
C30 O25 U4 93.6(6) . .
C30 O26 U4 91.3(7) . .
C31 O27 Na3 131.4(7) . .
C31 O27 U3 92.4(6) . .
Na3 O27 U3 125.8(3) . .
C31 O28 Na1 147.9(7) . .
C31 O28 U3 95.6(6) . .
Na1 O28 U3 114.3(3) . .
C36 O29 U4 93.0(7) . 1_455
C36 O30 Na1 155.8(8) . 3_666
C36 O30 U4 92.0(7) . 1_455
Na1 O30 U4 104.8(3) 3_666 1_455
Na2 O3W Na4 122.0(3) . 3_666
Na3 O5W Na4 107.5(4) . 3_676
O6 Na4 O3W 95.2(3) . 3_666
O6 Na4 O5W 117.8(4) . 3_676
O3W Na4 O5W 87.0(3) 3_666 3_676
O4 C1 O3 119.0(9) . .
O4 C1 C2 120.7(9) . .
O3 C1 C2 120.3(9) . .
O4 C1 U1 59.9(5) . .
O3 C1 U1 59.0(5) . .
C2 C1 U1 178.2(8) . .
C3 C2 C1 126.1(9) . .
C3 C2 S1 113.5(7) . .
C1 C2 S1 120.3(7) . .
C2 C3 C4 111.9(9) . .
C2 C3 H8 124.0 . .
C4 C3 H8 124.0 . .
C5 C4 C3 110.7(9) . .
C5 C4 H9 124.7 . .
C3 C4 H9 124.7 . .
C4 C5 C6 127.5(9) . .
C4 C5 S1 113.3(7) . .
C6 C5 S1 119.2(7) . .
O5 C6 O6 118.8(9) . .
O5 C6 C5 121.3(9) . .
O6 C6 C5 119.8(9) . .
O5 C6 U2 59.6(5) . 4_675
O6 C6 U2 59.2(5) . 4_675
C5 C6 U2 178.3(7) . 4_675
O7 C7 O8 117.1(10) . .
O7 C7 C8 123.6(9) . .
O8 C7 C8 119.2(10) . .
O7 C7 U1 59.6(5) . .
O8 C7 U1 58.2(5) . .
C8 C7 U1 170.2(8) . .
C9 C8 C7 127.9(10) . .
C9 C8 S2 112.2(8) . .
C7 C8 S2 119.8(8) . .
C10 C9 C8 112.8(9) . .
C10 C9 H3 123.6 . .
C8 C9 H3 123.6 . .
C9 C10 C11 112.1(9) . .
C9 C10 H2 123.9 . .
C11 C10 H2 123.9 . .
C10 C11 C12 128.4(9) . .
C10 C11 S2 112.2(7) . .
C12 C11 S2 119.3(8) . .
O9 C12 O10 119.5(10) . .
O9 C12 C11 120.8(9) . .
O10 C12 C11 119.7(9) . .
O9 C12 U2 60.1(5) . 4_575
O10 C12 U2 59.5(5) . 4_575
C11 C12 U2 176.2(7) . 4_575
O12 C13 O11 119.1(8) . .
O12 C13 C14 119.6(9) . .
O11 C13 C14 121.3(9) . .
O12 C13 U1 59.5(5) . .
O11 C13 U1 59.7(5) . .
C14 C13 U1 175.6(8) . .
C15 C14 C13 126.0(9) . .
C15 C14 S3 113.4(7) . .
C13 C14 S3 120.5(7) . .
C14 C15 C16 110.5(9) . .
C14 C15 H13 124.8 . .
C16 C15 H13 124.8 . .
C17 C16 C15 112.7(9) . .
C17 C16 H14 123.7 . .
C15 C16 H14 123.7 . .
C16 C17 C18 126.9(9) . .
C16 C17 S3 112.4(7) . .
C18 C17 S3 120.7(8) . .
O14 C18 O13 118.2(9) . .
O14 C18 C17 121.2(9) . .
O13 C18 C17 120.5(8) . .
O14 C18 U2 58.8(5) . .
O13 C18 U2 59.7(5) . .
C17 C18 U2 172.0(7) . .
O20 C19 O19 119.7(9) . .
O20 C19 C20 119.7(10) . .
O19 C19 C20 120.7(9) . .
O20 C19 U3 59.6(5) . .
O19 C19 U3 60.1(5) . .
C20 C19 U3 178.5(8) . .
C21 C20 C19 128.7(10) . .
C21 C20 S4 109.9(7) . .
C19 C20 S4 121.3(8) . .
C22 C21 C20 113.4(10) . .
C22 C21 H27 123.3 . .
C20 C21 H27 123.3 . .
C23 C22 C21 112.7(9) . .
C23 C22 H26 123.7 . .
C21 C22 H26 123.7 . .
C22 C23 C24 126.5(9) . .
C22 C23 S4 112.4(7) . .
C24 C23 S4 121.0(8) . .
O22 C24 O21 120.1(11) . .
O22 C24 C23 119.9(10) . .
O21 C24 C23 120.0(9) . .
O22 C24 U4 59.6(6) . 4_566
O21 C24 U4 60.6(5) . 4_566
C23 C24 U4 178.0(8) . 4_566
O23 C25 O24 120.2(9) . .
O23 C25 C26 120.1(10) . .
O24 C25 C26 119.7(9) . .
O23 C25 U3 58.8(5) . .
O24 C25 U3 61.4(5) . .
C26 C25 U3 176.3(8) . .
C27 C26 C25 126.8(9) . .
C27 C26 S5 112.3(7) . .
C25 C26 S5 120.9(7) . .
C26 C27 C28 112.4(9) . .
C26 C27 H20 123.8 . .
C28 C27 H20 123.8 . .
C29 C28 C27 112.4(9) . .
C29 C28 H21 123.8 . .
C27 C28 H21 123.8 . .
C28 C29 C30 127.9(9) . .
C28 C29 S5 112.7(7) . .
C30 C29 S5 119.4(8) . .
O25 C30 O26 121.9(10) . .
O25 C30 C29 117.3(10) . .
O26 C30 C29 120.8(10) . .
O25 C30 U4 60.0(5) . .
O26 C30 U4 61.9(6) . .
C29 C30 U4 175.9(8) . .
O27 C31 O28 119.2(10) . .
O27 C31 C32 121.3(9) . .
O28 C31 C32 119.4(9) . .
O27 C31 U3 61.2(5) . .
O28 C31 U3 58.2(5) . .
C32 C31 U3 172.2(8) . .
C33 C32 C31 128.1(10) . .
C33 C32 S6 109.6(9) . .
C31 C32 S6 122.1(8) . .
C32 C33 C34 111.7(11) . .
C32 C33 H32 124.1 . .
C34 C33 H32 124.1 . .
C35 C34 C33 114.2(12) . .
C35 C34 H31 122.9 . .
C33 C34 H31 122.9 . .
C34 C35 C36 127.4(11) . .
C34 C35 S6 112.7(10) . .
C36 C35 S6 119.4(7) . .
O29 C36 O30 121.3(11) . .
O29 C36 C35 118.4(10) . .
O30 C36 C35 120.1(9) . .
O29 C36 U4 60.6(6) . 1_455
O30 C36 U4 61.5(6) . 1_455
C35 C36 U4 167.5(9) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.786(7) .
U1 O1 1.792(7) .
U1 O8 2.444(7) .
U1 O12 2.446(7) .
U1 O11 2.448(7) .
U1 O3 2.471(7) .
U1 O7 2.479(6) .
U1 O4 2.491(6) .
U1 C13 2.830(9) .
U1 C7 2.866(11) .
U1 C1 2.871(10) .
U1 Na2 4.110(4) 3_666
U2 O16 1.777(7) .
U2 O15 1.785(7) .
U2 O14 2.445(7) .
U2 O13 2.466(7) .
U2 O6 2.466(6) 4_576
U2 O10 2.472(7) 4_676
U2 O5 2.476(6) 4_576
U2 O9 2.484(7) 4_676
U2 C18 2.850(10) .
U2 C12 2.860(11) 4_676
U2 C6 2.865(10) 4_576
U2 Na3 3.880(4) .
U3 O18 1.776(8) .
U3 O17 1.801(8) .
U3 O23 2.434(7) .
U3 O28 2.443(7) .
U3 O20 2.445(7) .
U3 O19 2.457(7) .
U3 O24 2.489(6) .
U3 O27 2.510(7) .
U3 C25 2.833(10) .
U3 C19 2.829(10) .
U3 C31 2.861(11) .
U3 Na1 3.984(4) .
U4 O32 1.773(8) .
U4 O31 1.783(8) .
U4 O25 2.424(7) .
U4 O29 2.454(8) 1_655
U4 O26 2.466(8) .
U4 O30 2.473(8) 1_655
U4 O22 2.487(8) 4_665
U4 O21 2.508(7) 4_665
U4 C30 2.794(10) .
U4 C36 2.813(13) 1_655
U4 C24 2.876(12) 4_665
U4 Na1 3.836(4) 3_766
Na1 O28 2.297(8) .
Na1 O21 2.335(9) 2_656
Na1 O30 2.367(8) 3_666
Na1 O1W 2.411(11) .
Na1 O24 2.422(8) .
Na1 O1 2.457(8) 3_666
Na1 U4 3.836(4) 3_766
Na2 O2WA 2.285(14) .
Na2 O17 2.313(9) .
Na2 O4 2.376(8) 3_666
Na2 O3W 2.424(8) .
Na2 O7 2.488(8) 3_666
Na2 O2WB 2.61(3) .
Na2 U1 4.110(4) 3_666
Na3 O9 2.312(9) 4_676
Na3 O5W 2.321(12) .
Na3 O4W 2.343(9) .
Na3 O27 2.352(8) .
Na3 O13 2.452(8) .
Na3 S6 3.317(5) .
S1 C2 1.700(9) .
S1 C5 1.719(10) .
S2 C8 1.703(10) .
S2 C11 1.713(10) .
S3 C17 1.696(9) .
S3 C14 1.699(10) .
S5 C26 1.720(10) .
S5 C29 1.736(10) .
S4 C23 1.718(9) .
S4 C20 1.727(11) .
S6 C35 1.699(12) .
S6 C32 1.735(11) .
O1 Na1 2.457(8) 3_666
O3 C1 1.276(12) .
O4 C1 1.254(12) .
O4 Na2 2.376(8) 3_666
O5 C6 1.287(12) .
O5 U2 2.476(6) 4_675
O6 C6 1.296(12) .
O6 U2 2.466(6) 4_675
O6 Na4 2.883(11) .
O7 C7 1.258(13) .
O7 Na2 2.488(8) 3_666
O8 C7 1.304(12) .
O9 C12 1.266(13) .
O9 Na3 2.312(9) 4_575
O9 U2 2.484(7) 4_575
O10 C12 1.271(12) .
O10 U2 2.472(7) 4_575
O11 C13 1.265(12) .
O12 C13 1.257(11) .
O13 C18 1.282(12) .
O14 C18 1.283(11) .
O19 C19 1.275(13) .
O20 C19 1.274(13) .
O21 C24 1.292(13) .
O21 Na1 2.335(8) 2_646
O21 U4 2.509(7) 4_566
O22 C24 1.262(12) .
O22 U4 2.488(8) 4_566
O23 C25 1.241(12) .
O24 C25 1.283(13) .
O25 C30 1.244(13) .
O26 C30 1.259(13) .
O27 C31 1.270(12) .
O28 C31 1.270(12) .
O29 C36 1.251(12) .
O29 U4 2.454(8) 1_455
O30 C36 1.257(14) .
O30 Na1 2.367(8) 3_666
O30 U4 2.473(8) 1_455
O3W Na4 2.922(11) 3_666
O5W Na4 2.994(14) 3_676
Na4 O3W 2.922(11) 3_666
Na4 O5W 2.994(14) 3_676
C1 C2 1.472(14) .
C2 C3 1.361(14) .
C3 C4 1.436(13) .
C3 H8 0.9500 .
C4 C5 1.368(14) .
C4 H9 0.9500 .
C5 C6 1.457(13) .
C6 U2 2.865(10) 4_675
C7 C8 1.445(15) .
C8 C9 1.386(15) .
C9 C10 1.372(14) .
C9 H3 0.9500 .
C10 C11 1.386(14) .
C10 H2 0.9500 .
C11 C12 1.471(14) .
C12 U2 2.861(11) 4_575
C13 C14 1.491(12) .
C14 C15 1.361(13) .
C15 C16 1.423(14) .
C15 H13 0.9500 .
C16 C17 1.357(15) .
C16 H14 0.9500 .
C17 C18 1.471(14) .
C19 C20 1.445(13) .
C20 C21 1.411(13) .
C21 C22 1.381(14) .
C21 H27 0.9500 .
C22 C23 1.368(15) .
C22 H26 0.9500 .
C23 C24 1.469(15) .
C24 U4 2.876(12) 4_566
C25 C26 1.479(14) .
C26 C27 1.376(14) .
C27 C28 1.411(13) .
C27 H20 0.9500 .
C28 C29 1.355(14) .
C28 H21 0.9500 .
C29 C30 1.492(13) .
C31 C32 1.436(16) .
C32 C33 1.395(16) .
C33 C34 1.398(18) .
C33 H32 0.9500 .
C34 C35 1.315(16) .
C34 H31 0.9500 .
C35 C36 1.538(17) .
C36 U4 2.813(13) 1_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O23 U3 O17 Na2 176.5(12) . .
O28 U3 O17 Na2 -65.2(12) . .
O20 U3 O17 Na2 53.2(12) . .
O19 U3 O17 Na2 106.7(12) . .
O24 U3 O17 Na2 -131.0(13) . .
O27 U3 O17 Na2 -13.0(13) . .
C25 U3 O17 Na2 -157.8(13) . .
C19 U3 O17 Na2 80.0(13) . .
C31 U3 O17 Na2 -39.0(12) . .
Na1 U3 O17 Na2 -96.4(12) . .
Na2 O4 C1 O3 164.2(9) 3_666 .
U1 O4 C1 O3 0.0(11) . .
Na2 O4 C1 C2 -18(2) 3_666 .
U1 O4 C1 C2 178.1(9) . .
Na2 O4 C1 U1 164.2(14) 3_666 .
U1 O3 C1 O4 0.0(11) . .
U1 O3 C1 C2 -178.1(9) . .
O4 C1 C2 C3 178.9(11) . .
O3 C1 C2 C3 -3.0(18) . .
O4 C1 C2 S1 -4.0(15) . .
O3 C1 C2 S1 174.1(8) . .
C5 S1 C2 C3 -0.1(9) . .
C5 S1 C2 C1 -177.5(9) . .
C1 C2 C3 C4 179.0(10) . .
S1 C2 C3 C4 1.7(13) . .
C2 C3 C4 C5 -2.9(14) . .
C3 C4 C5 C6 -176.3(10) . .
C3 C4 C5 S1 2.9(12) . .
C2 S1 C5 C4 -1.7(9) . .
C2 S1 C5 C6 177.6(9) . .
U2 O5 C6 O6 1.2(9) 4_675 .
U2 O5 C6 C5 178.3(8) 4_675 .
U2 O6 C6 O5 -1.2(9) 4_675 .
Na4 O6 C6 O5 -123.4(8) . .
U2 O6 C6 C5 -178.4(8) 4_675 .
Na4 O6 C6 C5 59.5(11) . .
Na4 O6 C6 U2 -122.1(6) . 4_675
C4 C5 C6 O5 -5.2(17) . .
S1 C5 C6 O5 175.7(8) . .
C4 C5 C6 O6 171.9(10) . .
S1 C5 C6 O6 -7.3(13) . .
U1 O7 C7 O8 9.0(10) . .
Na2 O7 C7 O8 -174.8(10) 3_666 .
U1 O7 C7 C8 -169.1(10) . .
Na2 O7 C7 C8 7(2) 3_666 .
Na2 O7 C7 U1 176.3(17) 3_666 .
U1 O8 C7 O7 -9.1(10) . .
U1 O8 C7 C8 169.0(9) . .
O7 C7 C8 C9 14.2(18) . .
O8 C7 C8 C9 -163.9(11) . .
O7 C7 C8 S2 -170.3(9) . .
O8 C7 C8 S2 11.7(15) . .
C11 S2 C8 C9 0.2(8) . .
C11 S2 C8 C7 -176.0(9) . .
C7 C8 C9 C10 175.6(10) . .
S2 C8 C9 C10 -0.2(12) . .
C8 C9 C10 C11 0.1(13) . .
C9 C10 C11 C12 176.7(10) . .
C9 C10 C11 S2 0.0(11) . .
C8 S2 C11 C10 -0.1(8) . .
C8 S2 C11 C12 -177.2(8) . .
Na3 O9 C12 O10 124.9(10) 4_575 .
U2 O9 C12 O10 -3.4(10) 4_575 .
Na3 O9 C12 C11 -55.9(16) 4_575 .
U2 O9 C12 C11 175.7(8) 4_575 .
Na3 O9 C12 U2 128.4(11) 4_575 4_575
U2 O10 C12 O9 3.5(10) 4_575 .
U2 O10 C12 C11 -175.7(8) 4_575 .
C10 C11 C12 O9 -1.2(16) . .
S2 C11 C12 O9 175.3(8) . .
C10 C11 C12 O10 177.9(10) . .
S2 C11 C12 O10 -5.6(13) . .
U1 O12 C13 O11 -4.0(11) . .
U1 O12 C13 C14 175.1(9) . .
U1 O11 C13 O12 4.0(11) . .
U1 O11 C13 C14 -175.1(9) . .
O12 C13 C14 C15 -169.1(11) . .
O11 C13 C14 C15 9.9(18) . .
O12 C13 C14 S3 7.6(15) . .
O11 C13 C14 S3 -173.4(9) . .
C17 S3 C14 C15 -0.4(9) . .
C17 S3 C14 C13 -177.5(9) . .
C13 C14 C15 C16 176.9(10) . .
S3 C14 C15 C16 0.1(13) . .
C14 C15 C16 C17 0.5(15) . .
C15 C16 C17 C18 179.4(10) . .
C15 C16 C17 S3 -0.8(13) . .
C14 S3 C17 C16 0.7(9) . .
C14 S3 C17 C18 -179.5(9) . .
U2 O14 C18 O13 6.3(10) . .
U2 O14 C18 C17 -170.7(9) . .
Na3 O13 C18 O14 122.3(12) . .
U2 O13 C18 O14 -6.2(10) . .
Na3 O13 C18 C17 -60.7(18) . .
U2 O13 C18 C17 170.8(9) . .
Na3 O13 C18 U2 128.5(14) . .
C16 C17 C18 O14 -13.8(17) . .
S3 C17 C18 O14 166.3(8) . .
C16 C17 C18 O13 169.2(10) . .
S3 C17 C18 O13 -10.6(14) . .
U3 O20 C19 O19 1.9(10) . .
U3 O20 C19 C20 -178.5(8) . .
U3 O19 C19 O20 -1.9(10) . .
U3 O19 C19 C20 178.5(8) . .
O20 C19 C20 C21 -4.7(17) . .
O19 C19 C20 C21 174.9(10) . .
O20 C19 C20 S4 178.5(8) . .
O19 C19 C20 S4 -1.9(14) . .
C23 S4 C20 C21 -1.0(8) . .
C23 S4 C20 C19 176.3(9) . .
C19 C20 C21 C22 -174.8(10) . .
S4 C20 C21 C22 2.2(12) . .
C20 C21 C22 C23 -2.6(14) . .
C21 C22 C23 C24 -177.0(10) . .
C21 C22 C23 S4 1.7(12) . .
C20 S4 C23 C22 -0.4(9) . .
C20 S4 C23 C24 178.5(9) . .
U4 O22 C24 O21 -2.9(11) 4_566 .
U4 O22 C24 C23 177.7(9) 4_566 .
Na1 O21 C24 O22 127.4(12) 2_646 .
U4 O21 C24 O22 2.9(11) 4_566 .
Na1 O21 C24 C23 -53.2(19) 2_646 .
U4 O21 C24 C23 -177.8(9) 4_566 .
Na1 O21 C24 U4 124.5(14) 2_646 4_566
C22 C23 C24 O22 -14.4(18) . .
S4 C23 C24 O22 167.0(9) . .
C22 C23 C24 O21 166.3(11) . .
S4 C23 C24 O21 -12.4(15) . .
U3 O23 C25 O24 2.0(10) . .
U3 O23 C25 C26 -175.9(8) . .
Na1 O24 C25 O23 143.6(12) . .
U3 O24 C25 O23 -1.9(10) . .
Na1 O24 C25 C26 -38(2) . .
U3 O24 C25 C26 176.0(8) . .
Na1 O24 C25 U3 145.5(16) . .
O23 C25 C26 C27 -14.3(17) . .
O24 C25 C26 C27 167.8(10) . .
O23 C25 C26 S5 164.6(8) . .
O24 C25 C26 S5 -13.3(14) . .
C29 S5 C26 C27 -0.2(9) . .
C29 S5 C26 C25 -179.3(9) . .
C25 C26 C27 C28 -179.8(10) . .
S5 C26 C27 C28 1.2(12) . .
C26 C27 C28 C29 -1.9(14) . .
C27 C28 C29 C30 -176.5(10) . .
C27 C28 C29 S5 1.7(12) . .
C26 S5 C29 C28 -0.8(8) . .
C26 S5 C29 C30 177.5(8) . .
U4 O25 C30 O26 2.7(11) . .
U4 O25 C30 C29 -176.5(8) . .
U4 O26 C30 O25 -2.6(11) . .
U4 O26 C30 C29 176.5(9) . .
C28 C29 C30 O25 -12.7(16) . .
S5 C29 C30 O25 169.2(8) . .
C28 C29 C30 O26 168.1(11) . .
S5 C29 C30 O26 -9.9(14) . .
Na3 O27 C31 O28 139.3(8) . .
U3 O27 C31 O28 -5.6(11) . .
Na3 O27 C31 C32 -43.6(15) . .
U3 O27 C31 C32 171.5(10) . .
Na3 O27 C31 U3 144.9(9) . .
Na1 O28 C31 O27 -153.4(10) . .
U3 O28 C31 O27 5.8(11) . .
Na1 O28 C31 C32 29(2) . .
U3 O28 C31 C32 -171.4(9) . .
Na1 O28 C31 U3 -159.2(15) . .
O27 C31 C32 C33 -161.2(13) . .
O28 C31 C32 C33 16(2) . .
O27 C31 C32 S6 12.5(16) . .
O28 C31 C32 S6 -170.3(9) . .
C35 S6 C32 C33 -3.9(10) . .
Na3 S6 C32 C33 -176.2(9) . .
C35 S6 C32 C31 -178.7(11) . .
Na3 S6 C32 C31 9.0(10) . .
C31 C32 C33 C34 175.5(12) . .
S6 C32 C33 C34 1.1(15) . .
C32 C33 C34 C35 3.4(17) . .
C33 C34 C35 C36 -178.2(12) . .
C33 C34 C35 S6 -6.6(15) . .
C32 S6 C35 C34 6.1(11) . .
C32 S6 C35 C36 178.4(10) . .
U4 O29 C36 O30 9.7(13) 1_455 .
U4 O29 C36 C35 -165.8(10) 1_455 .
Na1 O30 C36 O29 125.0(17) 3_666 .
U4 O30 C36 O29 -9.7(13) 1_455 .
Na1 O30 C36 C35 -60(2) 3_666 .
U4 O30 C36 C35 165.8(10) 1_455 .
Na1 O30 C36 U4 135(2) 3_666 1_455
C34 C35 C36 O29 169.6(13) . .
S6 C35 C36 O29 -1.6(16) . .
C34 C35 C36 O30 -6(2) . .
S6 C35 C36 O30 -177.1(10) . .
C34 C35 C36 U4 88(4) . 1_455
S6 C35 C36 U4 -83(4) . 1_455
