#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/90/2019041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019041
loop_
_publ_author_name
'Golovnev, Nikolay'
'Molokeev, Maxim'
_publ_section_title
;
 Bridging behaviour of the 2-thiobarbiturate anion in its complexes with
 LiI and NaI
;
_journal_coeditor_code           KU3096
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              704
_journal_page_last               708
_journal_paper_doi               10.1107/S0108270113014078
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Na2 (C4 H3 N2 O2 S)2 (H2 O)5]'
_chemical_formula_moiety         'C8 H16 N4 Na2 O9 S2'
_chemical_formula_sum            'C8 H16 N4 Na2 O9 S2'
_chemical_formula_weight         422.34
_chemical_name_systematic
Poly[μ₂-aqua-tetraaqua(μ₄-2-thiobarbiturato-κ⁴O:O:S:S)(μ₂-thiobarbiturato-κ²O:S)disodium(I)]
_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           SHELXL97
_cell_angle_alpha                101.175(2)
_cell_angle_beta                 106.932(2)
_cell_angle_gamma                92.527(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4043(11)
_cell_length_b                   10.6987(16)
_cell_length_c                   11.4837(17)
_cell_measurement_reflns_used    1956
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.93
_cell_volume                     848.8(2)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.84
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4405
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0494P)²+0.2081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                2984
_reflns_number_total             4405
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ku3096.cif
_cod_data_source_block           II
_cod_database_code               2019041
_cod_database_fobs_code          2019041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Na Na1 0.34690(15) 0.35532(9) 0.19771(9) 0.0357(3) Uani d . 1 1
Na Na2 -0.02735(14) 0.16179(9) 0.22220(9) 0.0326(2) Uani d . 1 1
S S1 0.82635(10) 0.96675(6) 0.59386(6) 0.03625(18) Uani d . 1 1
N N1A 0.6467(3) 0.74628(17) 0.44730(17) 0.0252(4) Uani d . 1 1
H H1A 0.6988 0.7130 0.5097 0.030 Uiso calc R 1 1
N N3A 0.5996(3) 0.92165(18) 0.36094(17) 0.0283(5) Uani d . 1 1
H H3A 0.6228 1.0026 0.3672 0.034 Uiso calc R 1 1
O O1A 0.4208(3) 0.91260(16) 0.16341(15) 0.0370(5) Uani d . 1 1
O O2A 0.5194(2) 0.54611(15) 0.33813(16) 0.0331(4) Uani d . 1 1
C C2A 0.6835(3) 0.8730(2) 0.4609(2) 0.0247(5) Uani d . 1 1
C C4A 0.4785(3) 0.8508(2) 0.2487(2) 0.0274(5) Uani d . 1 1
C C5A 0.4390(3) 0.7214(2) 0.2412(2) 0.0287(5) Uani d . 1 1
H H5A 0.3508 0.6718 0.1702 0.034 Uiso calc R 1 1
C C6A 0.5298(3) 0.6646(2) 0.3389(2) 0.0248(5) Uani d . 1 1
S S2 0.33107(9) 0.77119(6) 0.65418(6) 0.03047(16) Uani d . 1 1
N N1B 0.2163(3) 0.55448(17) 0.48373(17) 0.0247(4) Uani d . 1 1
H H1B 0.2826 0.5193 0.5410 0.030 Uiso calc R 1 1
N N3B 0.0941(3) 0.73217(18) 0.42298(17) 0.0273(4) Uani d . 1 1
H H3B 0.0826 0.8127 0.4410 0.033 Uiso calc R 1 1
O O1B -0.0971(3) 0.72596(16) 0.22671(16) 0.0389(5) Uani d . 1 1
O O2B 0.1603(2) 0.35972(15) 0.35012(15) 0.0305(4) Uani d . 1 1
C C2B 0.2063(3) 0.6813(2) 0.5129(2) 0.0237(5) Uani d . 1 1
C C4B -0.0052(3) 0.6640(2) 0.3024(2) 0.0269(5) Uani d . 1 1
C C5B 0.0097(4) 0.5326(2) 0.2783(2) 0.0287(5) Uani d . 1 1
H H5B -0.0601 0.4820 0.2014 0.034 Uiso calc R 1 1
C C6B 0.1262(3) 0.4759(2) 0.3666(2) 0.0244(5) Uani d . 1 1
O O1 0.2255(3) 0.13259(18) 0.12583(17) 0.0372(4) Uani d D 1 1
H H11 0.299(4) 0.077(3) 0.157(3) 0.045 Uiso d D 1 1
H H12 0.212(4) 0.105(3) 0.048(2) 0.045 Uiso d D 1 1
O O2 -0.1963(3) -0.05273(18) 0.13340(18) 0.0386(5) Uani d D 1 1
H H21 -0.150(4) -0.114(2) 0.168(3) 0.046 Uiso d D 1 1
H H22 -0.316(3) -0.052(3) 0.135(3) 0.046 Uiso d D 1 1
O O3 -0.2038(3) 0.23857(19) 0.05265(17) 0.0406(5) Uani d D 1 1
H H31 -0.270(4) 0.187(3) -0.017(2) 0.049 Uiso d D 1 1
H H32 -0.285(4) 0.296(3) 0.070(3) 0.049 Uiso d D 1 1
O O4 0.0861(3) 0.3834(2) 0.01292(18) 0.0437(5) Uani d D 1 1
H H41 0.111(4) 0.353(3) -0.058(2) 0.052 Uiso d D 1 1
H H42 -0.018(4) 0.336(3) 0.015(3) 0.052 Uiso d D 1 1
O O5A 0.5598(5) 0.4295(3) 0.0927(3) 0.0498(10) Uani d P 0.847(8) 1
O O5B 0.467(2) 0.3760(14) 0.0216(14) 0.036(5) Uani d P 0.153(8) 1
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'
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'
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'
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2A Na1 O1 . . 158.19(7)
O2A Na1 O5A . . 75.67(10)
O1 Na1 O5A . . 115.06(10)
O2A Na1 O5B . . 96.8(4)
O1 Na1 O5B . . 97.4(4)
O5A Na1 O5B . . 22.5(3)
O2A Na1 O4 . . 116.69(7)
O1 Na1 O4 . . 83.99(7)
O5A Na1 O4 . . 85.36(10)
O5B Na1 O4 . . 68.5(3)
O2A Na1 O2B . . 84.60(6)
O1 Na1 O2B . . 85.42(7)
O5A Na1 O2B . . 159.48(10)
O5B Na1 O2B . . 166.4(3)
O4 Na1 O2B . . 98.78(7)
O2A Na1 C6B . . 68.69(7)
O1 Na1 C6B . . 106.86(7)
O5A Na1 C6B . . 136.90(9)
O5B Na1 C6B . . 145.4(3)
O4 Na1 C6B . . 89.55(7)
O2B Na1 C6B . . 24.33(5)
O2A Na1 S2 . 2_666 82.99(5)
O1 Na1 S2 . 2_666 78.46(5)
O5A Na1 S2 . 2_666 89.05(8)
O5B Na1 S2 . 2_666 99.4(3)
O4 Na1 S2 . 2_666 157.25(6)
O2B Na1 S2 . 2_666 94.17(5)
C6B Na1 S2 . 2_666 109.26(6)
O2A Na1 Na2 . . 128.69(6)
O1 Na1 Na2 . . 44.21(5)
O5A Na1 Na2 . . 155.32(10)
O5B Na1 Na2 . . 133.1(4)
O4 Na1 Na2 . . 79.64(6)
O2B Na1 Na2 . . 44.10(4)
C6B Na1 Na2 . . 62.91(5)
S2 Na1 Na2 2_666 . 97.25(3)
O3 Na2 O2B . . 99.69(7)
O3 Na2 O1 . . 89.34(8)
O2B Na2 O1 . . 86.64(7)
O3 Na2 O2 . . 91.54(7)
O2B Na2 O2 . . 168.25(7)
O1 Na2 O2 . . 96.99(8)
O3 Na2 S1 . 2_666 171.86(7)
O2B Na2 S1 . 2_666 88.03(5)
O1 Na2 S1 . 2_666 88.57(5)
O2 Na2 S1 . 2_666 80.91(5)
O3 Na2 S2 . 2_566 88.41(6)
O2B Na2 S2 . 2_566 88.09(5)
O1 Na2 S2 . 2_566 173.84(6)
O2 Na2 S2 . 2_566 88.80(6)
S1 Na2 S2 2_666 2_566 94.44(3)
O3 Na2 Na1 . . 83.38(6)
O2B Na2 Na1 . . 46.16(5)
O1 Na2 Na1 . . 43.43(5)
O2 Na2 Na1 . . 139.90(6)
S1 Na2 Na1 2_666 . 100.41(4)
S2 Na2 Na1 2_566 . 130.54(4)
C2A S1 Na2 . 2_666 116.14(8)
C2A N1A C6A . . 124.57(19)
C2A N1A H1A . . 117.7
C6A N1A H1A . . 117.7
C2A N3A C4A . . 124.9(2)
C2A N3A H3A . . 117.6
C4A N3A H3A . . 117.6
C6A O2A Na1 . . 136.34(15)
N1A C2A N3A . . 116.0(2)
N1A C2A S1 . . 122.50(17)
N3A C2A S1 . . 121.49(17)
O1A C4A C5A . . 127.5(2)
O1A C4A N3A . . 115.6(2)
C5A C4A N3A . . 116.8(2)
C4A C5A C6A . . 120.7(2)
C4A C5A H5A . . 119.6
C6A C5A H5A . . 119.6
O2A C6A C5A . . 126.4(2)
O2A C6A N1A . . 116.8(2)
C5A C6A N1A . . 116.8(2)
C2B S2 Na2 . 2_566 103.23(9)
C2B S2 Na1 . 2_666 114.63(8)
Na2 S2 Na1 2_566 2_666 114.80(3)
C2B N1B C6B . . 124.38(19)
C2B N1B H1B . . 117.8
C6B N1B H1B . . 117.8
C2B N3B C4B . . 124.9(2)
C2B N3B H3B . . 117.5
C4B N3B H3B . . 117.5
C6B O2B Na2 . . 133.06(15)
C6B O2B Na1 . . 100.74(14)
Na2 O2B Na1 . . 89.73(6)
N1B C2B N3B . . 116.3(2)
N1B C2B S2 . . 121.42(17)
N3B C2B S2 . . 122.27(17)
O1B C4B C5B . . 126.5(2)
O1B C4B N3B . . 117.6(2)
C5B C4B N3B . . 115.9(2)
C6B C5B C4B . . 121.4(2)
C6B C5B H5B . . 119.3
C4B C5B H5B . . 119.3
O2B C6B C5B . . 125.9(2)
O2B C6B N1B . . 117.2(2)
C5B C6B N1B . . 116.9(2)
O2B C6B Na1 . . 54.94(12)
C5B C6B Na1 . . 94.78(15)
N1B C6B Na1 . . 121.96(15)
Na1 O1 Na2 . . 92.36(7)
Na1 O1 H11 . . 117.0(19)
Na2 O1 H11 . . 110.0(19)
Na1 O1 H12 . . 112(2)
Na2 O1 H12 . . 127(2)
H11 O1 H12 . . 100(3)
Na2 O2 H21 . . 117(2)
Na2 O2 H22 . . 110(2)
H21 O2 H22 . . 107(3)
Na2 O3 H31 . . 121(2)
Na2 O3 H32 . . 114.6(19)
H31 O3 H32 . . 105(3)
Na1 O4 H41 . . 112(2)
Na1 O4 H42 . . 105.1(19)
H41 O4 H42 . . 109(3)
O5B O5A Na1 . . 81.1(7)
O5A O5B Na1 . . 76.4(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 O2A . 2.3860(19) y
Na1 O1 . 2.405(2) y
Na1 O5A . 2.437(3) y
Na1 O5B . 2.477(12) y
Na1 O4 . 2.497(2) y
Na1 O2B . 2.521(2) y
Na1 S2 2_666 3.0372(12) y
Na2 O3 . 2.325(2) y
Na2 O2B . 2.4327(18) y
Na2 O1 . 2.440(2) y
Na2 O2 . 2.443(2) y
Na2 S1 2_666 2.8360(11) y
Na2 S2 2_566 3.0322(13) y
Na1 C6B . 3.026(2) ?
Na1 Na2 . 3.4955(15) ?
S1 C2A . 1.682(2) ?
S1 Na2 2_666 2.8361(11) ?
N1A C2A . 1.340(3) ?
N1A C6A . 1.395(3) ?
N1A H1A . 0.8600 ?
N3A C2A . 1.349(3) ?
N3A C4A . 1.388(3) ?
N3A H3A . 0.8600 ?
O1A C4A . 1.269(3) ?
O2A C6A . 1.265(3) ?
C4A C5A . 1.383(3) ?
C5A C6A . 1.393(3) ?
C5A H5A . 0.9300 ?
S2 C2B . 1.690(2) ?
S2 Na2 2_566 3.0322(13) ?
S2 Na1 2_666 3.0373(12) ?
N1B C2B . 1.343(3) ?
N1B C6B . 1.396(3) ?
N1B H1B . 0.8600 ?
N3B C2B . 1.345(3) ?
N3B C4B . 1.400(3) ?
N3B H3B . 0.8600 ?
O1B C4B . 1.255(3) ?
O2B C6B . 1.269(3) ?
C4B C5B . 1.395(3) ?
C5B C6B . 1.383(3) ?
C5B H5B . 0.9300 ?
O1 H11 . 0.88(2) ?
O1 H12 . 0.86(2) ?
O2 H21 . 0.86(2) ?
O2 H22 . 0.89(2) ?
O3 H31 . 0.87(2) ?
O3 H32 . 0.91(2) ?
O4 H41 . 0.90(2) ?
O4 H42 . 0.91(2) ?
O5A O5B . 0.960(14) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1A H1A O2B 2_666 0.86 1.97 2.823(3) 175
N1B H1B O2A 2_666 0.86 1.96 2.806(3) 167
O1 H11 O1A 1_545 0.86(3) 2.03(3) 2.857(3) 162(3)
O1 H12 O2 2_555 0.87(2) 2.01(2) 2.874(3) 176(3)
O2 H21 O1B 1_545 0.88(3) 1.96(3) 2.822(3) 165(4)
O2 H22 O1A 1_445 0.89(2) 2.12(3) 2.970(3) 166(3)
O3 H31 O1A 2_565 0.89(2) 1.81(2) 2.691(3) 174(3)
O3 H32 O5A 1_455 0.90(3) 1.91(3) 2.801(4) 169(3)
O4 H41 O1B 2_565 0.91(3) 1.93(2) 2.798(3) 168(3)
O4 H42 O3 1_555 0.91(3) 1.89(3) 2.784(4) 165(3)
N3A H3A S2 2_676 0.86 2.498 3.349(2) 170.26
N3B H3B S1 2_676 0.86 2.563 3.302(2) 144.64
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2A Na1 Na2 O3 . . 111.97(8)
O1 Na1 Na2 O3 . . -96.07(9)
O5A Na1 Na2 O3 . . -57.53(19)
O5B Na1 Na2 O3 . . -51.1(4)
O4 Na1 Na2 O3 . . -4.04(7)
O2B Na1 Na2 O3 . . 110.27(8)
C6B Na1 Na2 O3 . . 90.81(8)
S2 Na1 Na2 O3 2_666 . -161.23(6)
O2A Na1 Na2 O2B . . 1.70(8)
O1 Na1 Na2 O2B . . 153.66(9)
O5A Na1 Na2 O2B . . -167.80(19)
O5B Na1 Na2 O2B . . -161.4(4)
O4 Na1 Na2 O2B . . -114.31(8)
C6B Na1 Na2 O2B . . -19.45(7)
S2 Na1 Na2 O2B 2_666 . 88.50(6)
O2A Na1 Na2 O1 . . -151.96(10)
O5A Na1 Na2 O1 . . 38.54(19)
O5B Na1 Na2 O1 . . 45.0(4)
O4 Na1 Na2 O1 . . 92.03(9)
O2B Na1 Na2 O1 . . -153.66(9)
C6B Na1 Na2 O1 . . -173.12(9)
S2 Na1 Na2 O1 2_666 . -65.16(7)
O2A Na1 Na2 O2 . . -163.53(10)
O1 Na1 Na2 O2 . . -11.57(10)
O5A Na1 Na2 O2 . . 27.0(2)
O5B Na1 Na2 O2 . . 33.4(4)
O4 Na1 Na2 O2 . . 80.46(10)
O2B Na1 Na2 O2 . . -165.23(10)
C6B Na1 Na2 O2 . . 175.32(10)
S2 Na1 Na2 O2 2_666 . -76.72(9)
O2A Na1 Na2 S1 . 2_666 -75.31(7)
O1 Na1 Na2 S1 . 2_666 76.65(7)
O5A Na1 Na2 S1 . 2_666 115.19(18)
O5B Na1 Na2 S1 . 2_666 121.6(4)
O4 Na1 Na2 S1 . 2_666 168.67(6)
O2B Na1 Na2 S1 . 2_666 -77.02(6)
C6B Na1 Na2 S1 . 2_666 -96.47(6)
S2 Na1 Na2 S1 2_666 2_666 11.49(4)
O2A Na1 Na2 S2 . 2_566 29.79(9)
O1 Na1 Na2 S2 . 2_566 -178.25(8)
O5A Na1 Na2 S2 . 2_566 -139.71(17)
O5B Na1 Na2 S2 . 2_566 -133.3(4)
O4 Na1 Na2 S2 . 2_566 -86.22(7)
O2B Na1 Na2 S2 . 2_566 28.09(7)
C6B Na1 Na2 S2 . 2_566 8.63(6)
S2 Na1 Na2 S2 2_666 2_566 116.59(5)
O1 Na1 O2A C6A . . -170.0(2)
O5A Na1 O2A C6A . . 67.4(2)
O5B Na1 O2A C6A . . 59.6(4)
O4 Na1 O2A C6A . . -9.8(3)
O2B Na1 O2A C6A . . -106.9(2)
C6B Na1 O2A C6A . . -87.9(2)
S2 Na1 O2A C6A 2_666 . 158.2(2)
Na2 Na1 O2A C6A . . -108.1(2)
C6A N1A C2A N3A . . -0.1(4)
C6A N1A C2A S1 . . -179.80(18)
C4A N3A C2A N1A . . 1.1(4)
C4A N3A C2A S1 . . -179.25(19)
Na2 S1 C2A N1A 2_666 . 8.2(2)
Na2 S1 C2A N3A 2_666 . -171.47(17)
C2A N3A C4A O1A . . -176.7(2)
C2A N3A C4A C5A . . 1.5(4)
O1A C4A C5A C6A . . 172.9(2)
N3A C4A C5A C6A . . -5.1(4)
Na1 O2A C6A C5A . . -4.8(4)
Na1 O2A C6A N1A . . 176.60(15)
C4A C5A C6A O2A . . -172.7(2)
C4A C5A C6A N1A . . 5.9(4)
C2A N1A C6A O2A . . 175.5(2)
C2A N1A C6A C5A . . -3.3(4)
O3 Na2 O2B C6B . . 33.6(2)
O1 Na2 O2B C6B . . 122.3(2)
O2 Na2 O2B C6B . . -129.2(4)
S1 Na2 O2B C6B 2_666 . -149.0(2)
S2 Na2 O2B C6B 2_566 . -54.5(2)
Na1 Na2 O2B C6B . . 104.5(2)
O3 Na2 O2B Na1 . . -70.96(8)
O1 Na2 O2B Na1 . . 17.79(6)
O2 Na2 O2B Na1 . . 126.2(4)
S1 Na2 O2B Na1 2_666 . 106.47(5)
S2 Na2 O2B Na1 2_566 . -159.02(5)
O2A Na1 O2B C6B . . 47.38(14)
O1 Na1 O2B C6B . . -152.04(14)
O5A Na1 O2B C6B . . 31.5(3)
O5B Na1 O2B C6B . . -49.2(16)
O4 Na1 O2B C6B . . -68.85(15)
S2 Na1 O2B C6B 2_666 . 129.92(13)
Na2 Na1 O2B C6B . . -133.96(16)
O2A Na1 O2B Na2 . . -178.67(6)
O1 Na1 O2B Na2 . . -18.08(6)
O5A Na1 O2B Na2 . . 165.4(3)
O5B Na1 O2B Na2 . . 84.7(16)
O4 Na1 O2B Na2 . . 65.11(7)
C6B Na1 O2B Na2 . . 133.96(16)
S2 Na1 O2B Na2 2_666 . -96.13(5)
C6B N1B C2B N3B . . 3.1(3)
C6B N1B C2B S2 . . -175.98(18)
C4B N3B C2B N1B . . -2.4(3)
C4B N3B C2B S2 . . 176.70(19)
Na2 S2 C2B N1B 2_566 . -108.88(19)
Na1 S2 C2B N1B 2_666 . 16.7(2)
Na2 S2 C2B N3B 2_566 . 72.1(2)
Na1 S2 C2B N3B 2_666 . -162.31(17)
C2B N3B C4B O1B . . -176.6(2)
C2B N3B C4B C5B . . 2.9(4)
O1B C4B C5B C6B . . 175.4(2)
N3B C4B C5B C6B . . -4.1(4)
Na2 O2B C6B C5B . . -32.3(4)
Na1 O2B C6B C5B . . 67.6(3)
Na2 O2B C6B N1B . . 148.69(16)
Na1 O2B C6B N1B . . -111.48(19)
Na2 O2B C6B Na1 . . -99.83(18)
C4B C5B C6B O2B . . -174.2(2)
C4B C5B C6B N1B . . 4.8(4)
C4B C5B C6B Na1 . . -124.8(2)
C2B N1B C6B O2B . . 174.7(2)
C2B N1B C6B C5B . . -4.4(3)
C2B N1B C6B Na1 . . 110.9(2)
O2A Na1 C6B O2B . . -128.16(15)
O1 Na1 C6B O2B . . 29.23(15)
O5A Na1 C6B O2B . . -164.47(17)
O5B Na1 C6B O2B . . 161.8(7)
O4 Na1 C6B O2B . . 112.82(14)
S2 Na1 C6B O2B 2_666 . -54.13(14)
Na2 Na1 C6B O2B . . 34.24(12)
O2A Na1 C6B C5B . . 100.57(15)
O1 Na1 C6B C5B . . -102.04(15)
O5A Na1 C6B C5B . . 64.3(2)
O5B Na1 C6B C5B . . 30.5(7)
O4 Na1 C6B C5B . . -18.46(15)
O2B Na1 C6B C5B . . -131.3(2)
S2 Na1 C6B C5B 2_666 . 174.60(13)
Na2 Na1 C6B C5B . . -97.03(14)
O2A Na1 C6B N1B . . -25.38(16)
O1 Na1 C6B N1B . . 132.01(16)
O5A Na1 C6B N1B . . -61.7(2)
O5B Na1 C6B N1B . . -95.4(7)
O4 Na1 C6B N1B . . -144.41(17)
O2B Na1 C6B N1B . . 102.8(2)
S2 Na1 C6B N1B 2_666 . 48.65(17)
Na2 Na1 C6B N1B . . 137.02(17)
O2A Na1 O1 Na2 . . 81.0(2)
O5A Na1 O1 Na2 . . -163.31(9)
O5B Na1 O1 Na2 . . -148.6(3)
O4 Na1 O1 Na2 . . -81.30(7)
O2B Na1 O1 Na2 . . 18.05(6)
C6B Na1 O1 Na2 . . 6.40(8)
S2 Na1 O1 Na2 2_666 . 113.25(6)
O3 Na2 O1 Na1 . . 81.05(8)
O2B Na2 O1 Na1 . . -18.70(7)
O2 Na2 O1 Na1 . . 172.52(7)
S1 Na2 O1 Na1 2_666 . -106.81(6)
S2 Na2 O1 Na1 2_566 . 12.5(6)
O2A Na1 O5A O5B . . -159.2(8)
O1 Na1 O5A O5B . . 41.0(8)
O4 Na1 O5A O5B . . -40.1(8)
O2B Na1 O5A O5B . . -142.8(8)
C6B Na1 O5A O5B . . -124.5(8)
S2 Na1 O5A O5B 2_666 . 117.8(8)
Na2 Na1 O5A O5B . . 12.3(9)
O2A Na1 O5B O5A . . 20.3(8)
O1 Na1 O5B O5A . . -143.2(8)
O4 Na1 O5B O5A . . 136.3(9)
O2B Na1 O5B O5A . . 115.4(14)
C6B Na1 O5B O5A . . 82.1(10)
S2 Na1 O5B O5A 2_666 . -63.7(8)
Na2 Na1 O5B O5A . . -173.0(5)
