#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:14:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178942 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/71/4117180.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_4117180
loop_
_publ_author_name
'You-Moon Jeon'
'Jaheon Kim'
'Dongmok Whang'
'Kimoon Kim'
_publ_contact_author
;
     Dr. Kimoon Kim
     Department of Chemistry and Center for Biofunctional Molecules
     Pohang University of Science and Technology
     San 31 Hyojadong, Pohang 790-784
     South Korea
;
_publ_contact_author_email       KKIM@VISION.POSTECH.AC.KR
_publ_contact_author_fax         '(82) 562 279 3399'
_publ_section_title
;
 Molecular Container Assembly Capable of Controlling Binding and Release
 of Its Guest Molecules: Reversible Encapsulation of Organic Molecules in
 Sodium Ion Complexed Cucurbituril
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9790
_journal_page_last               9791
_journal_paper_doi               10.1021/ja962071x
_journal_volume                  118
_journal_year                    1996
_chemical_formula_moiety
'C36 H36 N24 O12 NA4 (H2 O)10 4+, 3(H2 O), (S O4)2 4-, 10(H2 O)'
_chemical_formula_structural
'((C36 H36 N24 O12) NA4 (H2 O)10 (H2 O)3) (S O4)2 (H2 O)10'
_chemical_formula_sum            'C36 H82 N24 Na4 O43 S2'
_chemical_formula_weight         1695.37
_chemical_name_common            'sodium ion complexed cucurbituril'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             96-6-22
_audit_creation_method           SHELXL-93
_audit_update_record             ' 96-6-22 text and data added by Kimoon Kim'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.64(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.566(4)
_cell_length_b                   14.312(2)
_cell_length_c                   19.365(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.20
_cell_measurement_theta_min      11.81
_cell_volume                     3398.3(15)
_computing_cell_refinement
'CELDIM (CAD4 Diffractometer Control Software)'
_computing_data_collection       'CAD4 Diffractometer Control Software'
_computing_data_reduction        'MolEN (Enraf-Nonius)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'profile data from omega 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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4410
_diffrn_reflns_theta_max         22.04
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.227
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.161
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_obs          0.0649
_refine_ls_shift/esd_max         -0.282
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1020P)²+6.6748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1872
_refine_ls_wR_factor_obs         0.1780
_reflns_number_observed          3467
_reflns_number_total             4182
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja962071x_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+6.6748P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+6.6748P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3398(1)
_cod_database_code               4117180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Na1 Na 0.8236(3) 0.2439(2) 0.0580(2) 0.0849(9) Uani 1 d .
Na2 Na 0.5126(2) 0.3403(2) 0.03077(12) 0.0623(7) Uani 1 d .
O1 O 0.7699(3) 0.1554(2) 0.1474(2) 0.0430(9) Uani 1 d .
O2 O 0.8695(3) 0.0947(2) 0.0121(2) 0.0423(9) Uani 1 d .
O3 O 0.6778(3) 0.1262(2) -0.1566(2) 0.0516(10) Uani 1 d .
O4 O 0.4178(3) 0.2294(2) -0.1823(2) 0.0423(9) Uani 1 d .
O5 O 0.3402(3) 0.2858(3) -0.0278(2) 0.0452(9) Uani 1 d .
O6 O 0.5074(3) 0.2572(2) 0.1299(2) 0.0389(8) Uani 1 d .
N1 N 0.6881(3) 0.0678(3) 0.2205(2) 0.0308(9) Uani 1 d .
N2 N 0.8179(3) 0.0028(3) 0.1764(2) 0.0329(10) Uani 1 d .
N3 N 0.8967(3) -0.0408(3) 0.0770(2) 0.0338(10) Uani 1 d .
N4 N 0.8453(3) -0.0511(3) -0.0393(2) 0.0333(10) Uani 1 d .
N5 N 0.7205(3) -0.0302(3) -0.1521(2) 0.0334(10) Uani 1 d .
N6 N 0.5651(3) 0.0166(3) -0.2207(2) 0.0316(9) Uani 1 d .
N7 N 0.3860(3) 0.0866(3) -0.2372(2) 0.0335(10) Uani 1 d .
N8 N 0.2555(3) 0.1513(3) -0.1927(2) 0.0347(10) Uani 1 d .
N9 N 0.2022(3) 0.1872(3) -0.0827(2) 0.0321(10) Uani 1 d .
N10 N 0.2294(3) 0.2075(3) 0.0330(2) 0.0323(10) Uani 1 d .
N11 N 0.3507(3) 0.1879(3) 0.1477(2) 0.0320(9) Uani 1 d .
N12 N 0.5097(3) 0.1380(3) 0.2090(2) 0.0306(9) Uani 1 d .
C1 C 0.7595(4) 0.0823(3) 0.1784(2) 0.0316(12) Uani 1 d .
C2 C 0.8690(4) 0.0099(3) 0.0164(3) 0.0316(11) Uani 1 d .
C3 C 0.6561(4) 0.0453(3) -0.1742(3) 0.0322(12) Uani 1 d .
C4 C 0.3589(4) 0.1619(3) -0.2012(2) 0.0317(12) Uani 1 d .
C5 C 0.2651(4) 0.2324(3) -0.0258(3) 0.0324(12) Uani 1 d .
C6 C 0.4602(4) 0.1992(3) 0.1591(2) 0.0300(11) Uani 1 d .
C7 C 0.9142(4) -0.0001(3) 0.1463(3) 0.0359(12) Uani 1 d .
H71 H 0.9410(4) 0.0632(3) 0.1440(3) 0.047 Uiso 1 calc R
H72 H 0.9706(4) -0.0353(3) 0.1779(3) 0.047 Uiso 1 calc R
C8 C 0.8318(4) -0.0218(4) -0.1119(2) 0.0343(12) Uani 1 d .
H81 H 0.8789(4) -0.0592(4) -0.1344(2) 0.045 Uiso 1 calc R
H82 H 0.8547(4) 0.0429(4) -0.1129(2) 0.045 Uiso 1 calc R
C9 C 0.4861(4) 0.0804(3) -0.2607(3) 0.0339(12) Uani 1 d .
H91 H 0.5185(4) 0.1421(3) -0.2585(3) 0.044 Uiso 1 calc R
H92 H 0.4698(4) 0.0609(3) -0.3099(3) 0.044 Uiso 1 calc R
C10 C 0.2022(4) 0.2168(3) -0.1543(2) 0.0367(12) Uani 1 d .
H101 H 0.1274(4) 0.2253(3) -0.1800(2) 0.048 Uiso 1 calc R
H102 H 0.2387(4) 0.2768(3) -0.1525(2) 0.048 Uiso 1 calc R
C11 C 0.2731(4) 0.2470(3) 0.1017(3) 0.0341(12) Uani 1 d .
H111 H 0.2133(4) 0.2604(3) 0.1245(3) 0.044 Uiso 1 calc R
H112 H 0.3083(4) 0.3059(3) 0.0956(3) 0.044 Uiso 1 calc R
C12 C 0.6243(4) 0.1427(3) 0.2414(3) 0.0337(11) Uani 1 d .
H121 H 0.6329(4) 0.1411(3) 0.2924(3) 0.044 Uiso 1 calc R
H122 H 0.6528(4) 0.2019(3) 0.2292(3) 0.044 Uiso 1 calc R
C13 C 0.7044(4) -0.0210(3) 0.2564(2) 0.0313(11) Uani 1 d .
H13 H 0.7272(4) -0.0133(3) 0.3078(2) 0.041 Uiso 1 calc R
C14 C 0.7950(4) -0.0664(3) 0.2250(2) 0.0328(11) Uani 1 d .
H14 H 0.8598(4) -0.0801(3) 0.2620(2) 0.043 Uiso 1 calc R
C15 C 0.8902(4) -0.1414(3) 0.0642(2) 0.0320(11) Uani 1 d .
H15 H 0.9588(4) -0.1728(3) 0.0855(2) 0.042 Uiso 1 calc R
C16 C 0.8650(4) -0.1478(3) -0.0172(2) 0.0313(11) Uani 1 d .
H16 H 0.9263(4) -0.1746(3) -0.0343(2) 0.041 Uiso 1 calc R
C17 C 0.6790(4) -0.1139(3) -0.1905(2) 0.0305(11) Uani 1 d .
H17 H 0.7281(4) -0.1363(3) -0.2199(2) 0.040 Uiso 1 calc R
C18 C 0.5677(4) -0.0818(3) -0.2362(2) 0.0311(11) Uani 1 d .
H18 H 0.5629(4) -0.0932(3) -0.2867(2) 0.040 Uiso 1 calc R
O1w O 0.7622(4) 0.2760(3) -0.0662(3) 0.0645(12) Uani 1 d D
O2w O 0.5503(3) 0.3407(3) -0.0824(2) 0.0552(11) Uani 1 d D
O3w O 0.9869(5) 0.3281(4) 0.0501(4) 0.104(2) Uani 1 d D
O4w O 0.7037(4) 0.3714(4) 0.0718(3) 0.093(2) Uani 1 d D
O5w O 0.4214(4) 0.4670(3) 0.0623(3) 0.0765(14) Uani 1 d D
O6w O 0.2008(4) 0.0164(4) 0.5171(3) 0.090(2) Uani 1 d D
O7w O 0.0658(4) 0.1970(4) 0.1928(3) 0.0755(14) Uani 1 d D
O8w O 0.8773(5) 0.3182(4) 0.2990(3) 0.095(2) Uani 1 d D
O9w O 0.2763(8) 0.0431(6) 0.3574(6) 0.103(4) Uani 0.612(13) d P
O9wa O 0.2024(12) -0.0314(10) 0.2955(7) 0.091(6) Uani 0.388(13) d P
O10w O 0.9266(8) 0.3505(7) 0.1752(5) 0.170(3) Uani 1 d .
H1w1 H 0.7434(59) 0.2258(35) -0.0932(33) 0.090 Uiso 1 d D
H1w2 H 0.7996(54) 0.3171(41) -0.0849(37) 0.090 Uiso 1 d D
H2w1 H 0.6121(38) 0.3093(47) -0.0692(38) 0.090 Uiso 1 d D
H2w2 H 0.5058(48) 0.3052(44) -0.1123(31) 0.090 Uiso 1 d D
H3w1 H 0.9789(65) 0.3605(50) 0.0112(25) 0.090 Uiso 1 d D
H3w2 H 0.9708(69) 0.3582(54) 0.0855(31) 0.090 Uiso 1 d D
H4w2 H 0.7079(61) 0.4215(35) 0.0989(34) 0.090 Uiso 1 d D
H4w1 H 0.6745(64) 0.3320(48) 0.0981(38) 0.090 Uiso 1 d D
H5w1 H 0.4503(57) 0.5211(31) 0.0559(40) 0.090 Uiso 1 d D
H5w2 H 0.3516(26) 0.4745(53) 0.0463(38) 0.090 Uiso 1 d D
H6w1 H 0.1861(69) 0.0492(51) 0.5525(32) 0.090 Uiso 1 d D
H6w2 H 0.1575(52) 0.0567(43) 0.4902(34) 0.090 Uiso 1 d D
H7w1 H 0.0307(56) 0.2401(42) 0.1643(34) 0.090 Uiso 1 d D
H7w2 H 0.0517(61) 0.1703(51) 0.2319(27) 0.090 Uiso 1 d D
H8w1 H 0.8040(24) 0.3198(55) 0.2896(41) 0.090 Uiso 1 d D
H8w2 H 0.8891(63) 0.3030(55) 0.2541(23) 0.090 Uiso 1 d D
S1 S 0.98048(11) 0.08831(10) 0.36511(8) 0.0468(4) Uani 1 d .
O1S O 1.0383(8) 0.0691(8) 0.3097(6) 0.098(4) Uani 0.565(12) d P
O2S O 0.9385(9) -0.0034(6) 0.3857(5) 0.081(4) Uani 0.565(12) d P
O3S O 0.8856(7) 0.1432(7) 0.3413(5) 0.081(4) Uani 0.565(12) d P
O3S3 O 0.9656(8) 0.1463(7) 0.2989(5) 0.065(4) Uani 0.435(12) d P
O2S2 O 0.8722(8) 0.0864(8) 0.3821(6) 0.065(4) Uani 0.435(12) d P
O1S1 O 1.0113(12) -0.0032(7) 0.3499(8) 0.084(5) Uani 0.435(12) d P
O4S O 1.0554(4) 0.1322(3) 0.4225(3) 0.090(2) Uani 1 d .
O11w O 0.5892(10) 0.1380(12) 0.0008(6) 0.266(7) Uani 1 d .
O12w O 0.4367(28) 0.0289(23) -0.0331(18) 0.334(20) Uani 0.50 d P
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'
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'
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 Na1 O1w 139.2(2) . .
O1 Na1 O3w 134.2(2) . .
O1w Na1 O3w 86.1(2) . .
O1 Na1 O4w 92.2(2) . .
O1w Na1 O4w 84.0(2) . .
O3w Na1 O4w 100.9(2) . .
O1 Na1 O2 85.73(15) . .
O1w Na1 O2 81.5(2) . .
O3w Na1 O2 98.2(2) . .
O4w Na1 O2 155.1(2) . .
O1 Na1 O10w 81.6(2) . .
O1w Na1 O10w 134.1(2) . .
O3w Na1 O10w 62.0(3) . .
O4w Na1 O10w 71.8(2) . .
O2 Na1 O10w 132.0(2) . .
O1 Na1 Na2 81.73(12) . .
O1w Na1 Na2 73.56(14) . .
O3w Na1 Na2 128.9(2) . .
O4w Na1 Na2 32.28(14) . .
O2 Na1 Na2 123.30(15) . .
O10w Na1 Na2 100.4(2) . .
O6 Na2 O5w 94.6(2) . .
O6 Na2 O2w 147.4(2) . .
O5w Na2 O2w 117.5(2) . .
O6 Na2 O5 92.32(14) . .
O5w Na2 O5 85.9(2) . .
O2w Na2 O5 84.41(15) . .
O6 Na2 O4w 91.7(2) . .
O5w Na2 O4w 106.7(2) . .
O2w Na2 O4w 85.2(2) . .
O5 Na2 O4w 166.4(2) . .
O6 Na2 Na1 85.28(11) . .
O5w Na2 Na1 138.9(2) . .
O2w Na2 Na1 74.76(12) . .
O5 Na2 Na1 135.12(14) . .
O4w Na2 Na1 32.55(14) . .
C1 O1 Na1 153.4(3) . .
C2 O2 Na1 147.8(3) . .
C5 O5 Na2 146.1(3) . .
C6 O6 Na2 148.1(3) . .
C1 N1 C13 112.5(4) . .
C1 N1 C12 122.4(4) . .
C13 N1 C12 123.2(4) . .
C1 N2 C14 111.7(4) . .
C1 N2 C7 122.5(4) . .
C14 N2 C7 123.1(4) . .
C2 N3 C7 123.3(4) . .
C2 N3 C15 112.7(4) . .
C7 N3 C15 123.4(4) . .
C2 N4 C8 122.8(4) . .
C2 N4 C16 112.4(4) . .
C8 N4 C16 122.7(4) . .
C3 N5 C17 112.0(4) . .
C3 N5 C8 122.6(4) . .
C17 N5 C8 122.8(4) . .
C3 N6 C18 112.4(4) . .
C3 N6 C9 123.1(4) . .
C18 N6 C9 123.4(4) . .
C4 N7 C9 123.1(4) . .
C4 N7 C13 111.8(4) . 3_655
C9 N7 C13 124.6(4) . 3_655
C4 N8 C14 112.5(4) . 3_655
C4 N8 C10 123.6(4) . .
C14 N8 C10 123.8(4) 3_655 .
C5 N9 C15 111.6(4) . 3_655
C5 N9 C10 120.7(4) . .
C15 N9 C10 122.5(4) 3_655 .
C5 N10 C16 112.6(4) . 3_655
C5 N10 C11 122.8(4) . .
C16 N10 C11 124.1(4) 3_655 .
C6 N11 C11 123.8(4) . .
C6 N11 C17 112.0(4) . 3_655
C11 N11 C17 124.1(4) . 3_655
C6 N12 C12 122.8(4) . .
C6 N12 C18 112.3(4) . 3_655
C12 N12 C18 123.7(4) . 3_655
O1 C1 N1 125.4(4) . .
O1 C1 N2 125.8(4) . .
N1 C1 N2 108.8(4) . .
O2 C2 N3 126.0(4) . .
O2 C2 N4 125.9(5) . .
N3 C2 N4 108.1(4) . .
O3 C3 N6 125.3(5) . .
O3 C3 N5 125.8(4) . .
N6 C3 N5 108.9(4) . .
O4 C4 N8 125.9(5) . .
O4 C4 N7 125.0(5) . .
N8 C4 N7 109.0(4) . .
O5 C5 N10 126.2(4) . .
O5 C5 N9 125.7(5) . .
N10 C5 N9 108.1(4) . .
O6 C6 N12 125.0(4) . .
O6 C6 N11 125.6(4) . .
N12 C6 N11 109.4(4) . .
N3 C7 N2 114.5(4) . .
N4 C8 N5 113.2(4) . .
N7 C9 N6 114.7(4) . .
N8 C10 N9 113.5(4) . .
N10 C11 N11 114.2(4) . .
N12 C12 N1 114.0(4) . .
N1 C13 N7 115.1(4) . 3_655
N1 C13 C14 102.7(4) . .
N7 C13 C14 103.2(4) 3_655 .
N2 C14 N8 115.3(4) . 3_655
N2 C14 C13 103.8(4) . .
N8 C14 C13 103.4(4) 3_655 .
N9 C15 N3 115.0(4) 3_655 .
N9 C15 C16 103.3(4) 3_655 .
N3 C15 C16 102.9(4) . .
N10 C16 N4 115.0(4) 3_655 .
N10 C16 C15 103.2(4) 3_655 .
N4 C16 C15 103.2(4) . .
N11 C17 N5 115.0(4) 3_655 .
N11 C17 C18 103.3(4) 3_655 .
N5 C17 C18 103.0(4) . .
N6 C18 N12 114.8(4) . 3_655
N6 C18 C17 103.3(4) . .
N12 C18 C17 102.8(4) 3_655 .
Na2 O4w Na1 115.2(2) . .
O1S1 S1 O3S 134.0(6) . .
O1S1 S1 O4S 113.8(5) . .
O3S S1 O4S 111.8(4) . .
O1S1 S1 O1S 57.7(8) . .
O3S S1 O1S 112.8(7) . .
O4S S1 O1S 107.8(5) . .
O1S1 S1 O2S2 109.8(8) . .
O3S S1 O2S2 47.8(5) . .
O4S S1 O2S2 108.6(5) . .
O1S S1 O2S2 143.3(6) . .
O1S1 S1 O2S 51.3(7) . .
O3S S1 O2S 104.6(6) . .
O4S S1 O2S 112.7(4) . .
O1S S1 O2S 107.1(7) . .
O2S2 S1 O2S 61.8(6) . .
O1S1 S1 O3S3 108.8(8) . .
O3S S1 O3S3 58.6(6) . .
O4S S1 O3S3 110.9(5) . .
O1S S1 O3S3 57.4(6) . .
O2S2 S1 O3S3 104.6(6) . .
O2S S1 O3S3 136.4(5) . .
O1S1 O1S O3S3 115.9(9) . .
O1S1 O1S S1 60.0(7) . .
O3S3 O1S S1 63.3(5) . .
O1S1 O2S S1 60.9(6) . .
O1S1 O2S O2S2 115.3(9) . .
S1 O2S O2S2 58.1(5) . .
O2S2 O3S S1 68.4(6) . .
O2S2 O3S O3S3 129.2(9) . .
S1 O3S O3S3 63.8(5) . .
O1S O3S3 O3S 113.6(9) . .
O1S O3S3 S1 59.3(6) . .
O3S O3S3 S1 57.7(5) . .
O3S O2S2 S1 63.8(6) . .
O3S O2S2 O2S 117.3(10) . .
S1 O2S2 O2S 60.1(5) . .
O2S O1S1 O1S 127.4(10) . .
O2S O1S1 S1 67.9(7) . .
O1S O1S1 S1 62.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O1 2.361(4) .
Na1 O1w 2.403(6) .
Na1 O3w 2.414(8) .
Na1 O4w 2.418(6) .
Na1 O2 2.430(4) .
Na1 O10w 2.805(10) .
Na1 Na2 4.068(4) .
Na2 O6 2.271(4) .
Na2 O5w 2.299(6) .
Na2 O2w 2.340(5) .
Na2 O5 2.348(4) .
Na2 O4w 2.400(6) .
O1 C1 1.226(6) .
O2 C2 1.215(6) .
O3 C3 1.220(6) .
O4 C4 1.223(6) .
O5 C5 1.221(6) .
O6 C6 1.228(6) .
N1 C1 1.355(6) .
N1 C13 1.441(6) .
N1 C12 1.447(6) .
N2 C1 1.359(6) .
N2 C14 1.438(6) .
N2 C7 1.453(6) .
N3 C2 1.359(6) .
N3 C7 1.435(6) .
N3 C15 1.460(6) .
N4 C2 1.368(6) .
N4 C8 1.442(6) .
N4 C16 1.455(6) .
N5 C3 1.362(6) .
N5 C17 1.445(6) .
N5 C8 1.449(6) .
N6 C3 1.354(6) .
N6 C18 1.442(6) .
N6 C9 1.444(6) .
N7 C4 1.366(6) .
N7 C9 1.431(6) .
N7 C13 1.458(6) 3_655
N8 C4 1.353(6) .
N8 C14 1.449(6) 3_655
N8 C10 1.448(6) .
N9 C5 1.370(6) .
N9 C15 1.444(6) 3_655
N9 C10 1.451(6) .
N10 C5 1.360(6) .
N10 C16 1.439(6) 3_655
N10 C11 1.440(6) .
N11 C6 1.355(6) .
N11 C11 1.441(6) .
N11 C17 1.443(6) 3_655
N12 C6 1.351(6) .
N12 C12 1.441(6) .
N12 C18 1.448(6) 3_655
C13 N7 1.458(6) 3_655
C13 C14 1.546(7) .
C14 N8 1.449(6) 3_655
C15 N9 1.444(6) 3_655
C15 C16 1.540(7) .
C16 N10 1.439(6) 3_655
C17 N11 1.443(6) 3_655
C17 C18 1.552(7) .
C18 N12 1.448(6) 3_655
O9w O9wa 1.72(2) .
S1 O1S1 1.415(10) .
S1 O3S 1.417(8) .
S1 O4S 1.435(5) .
S1 O1S 1.448(9) .
S1 O2S2 1.468(10) .
S1 O2S 1.500(8) .
S1 O3S3 1.505(9) .
O1S O1S1 1.38(2) .
O1S O3S3 1.419(14) .
O2S O1S1 1.26(2) .
O2S O2S2 1.525(15) .
O3S O2S2 1.170(12) .
O3S O3S3 1.432(14) .
