#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/28/7012805.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_7012805
loop_
_publ_author_name
'Nichols, Peter J.'
'Raston, Colin L.'
_publ_section_title
;
 Confinement of (S)-serine in tetra-p-sulfonatocalix[4]arene bilayers
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2923
_journal_paper_doi               10.1039/b301316b
_journal_year                    2003
_chemical_formula_sum            'C62 H88 N2 Na2 O55 S8'
_chemical_formula_weight         2043.80
_space_group_IT_number           1
_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                99.42
_cell_angle_beta                 108.451(1)
_cell_angle_gamma                90.123(1)
_cell_formula_units_Z            1
_cell_length_a                   11.8958(1)
_cell_length_b                   12.0330(1)
_cell_length_c                   15.7894(2)
_cell_measurement_temperature    123(2)
_cell_volume                     2111.52(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38710
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_correction_T_min  0.9514
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.552
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         19318
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1008P)²+4.7202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                15874
_reflns_number_total             19318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301316b.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        2111.53(4)
_cod_database_code               7012805
loop_
_symmetry_equiv_pos_as_xyz
'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
S5 S 0.75584(11) 0.86466(10) 0.92046(8) 0.0149(2) Uani 1 1 d . . .
S6 S 0.12605(11) 1.08700(12) 0.91395(9) 0.0211(3) Uani 1 1 d . . .
S8 S 0.94351(15) 1.48436(13) 0.91751(11) 0.0298(3) Uani 1 1 d . . .
S7 S 0.33498(12) 1.70844(11) 0.94166(10) 0.0261(3) Uani 1 1 d . . .
C42 C 0.7388(4) 1.6146(4) 1.1624(3) 0.0117(9) Uani 1 1 d . . .
H42A H 0.7637 1.6182 1.2276 0.014 Uiso 1 1 calc R . .
H42B H 0.7600 1.6872 1.1509 0.014 Uiso 1 1 calc R . .
C47 C 0.4215(4) 1.5030(4) 1.1254(3) 0.0108(9) Uani 1 1 d . . .
C45 C 0.4180(5) 1.6282(4) 1.0206(3) 0.0159(10) Uani 1 1 d . . .
O29 O 0.7375(3) 1.2051(3) 1.2286(2) 0.0163(7) Uani 1 1 d . . .
C38 C 0.8946(4) 1.4572(4) 1.0073(3) 0.0159(10) Uani 1 1 d . . .
O30 O 0.5308(3) 1.2768(3) 1.2350(2) 0.0150(7) Uani 1 1 d . . .
C51 C 0.2537(5) 1.2561(4) 1.0478(3) 0.0176(10) Uani 1 1 d . . .
H51 H 0.1912 1.3005 1.0247 0.021 Uiso 1 1 calc R . .
O31 O 0.6100(3) 1.4828(3) 1.2368(2) 0.0160(7) Uani 1 1 d . . .
C39 C 0.8343(4) 1.5385(4) 1.0450(3) 0.0154(10) Uani 1 1 d . . .
H39 H 0.8127 1.6029 1.0196 0.018 Uiso 1 1 calc R . .
O32 O 0.8213(3) 1.4123(3) 1.2382(2) 0.0167(7) Uani 1 1 d . . .
C30 C 0.8364(4) 1.0583(4) 1.0450(3) 0.0123(9) Uani 1 1 d . . .
H30 H 0.8981 1.0600 1.0208 0.015 Uiso 1 1 calc R . .
C44 C 0.5409(4) 1.6474(4) 1.0541(3) 0.0133(9) Uani 1 1 d . . .
H44 H 0.5793 1.6952 1.0300 0.016 Uiso 1 1 calc R . .
C43 C 0.6050(4) 1.5934(4) 1.1244(3) 0.0135(9) Uani 1 1 d . . .
O19 O 0.8759(3) 0.8753(3) 0.9164(3) 0.0251(9) Uani 1 1 d . . .
O25 O 0.2363(6) 1.6426(7) 0.8859(6) 0.118(4) Uani 1 1 d . . .
C34 C 0.6500(4) 0.9700(4) 1.0408(3) 0.0130(9) Uani 1 1 d . . .
H34 H 0.5892 0.9143 1.0135 0.016 Uiso 1 1 calc R . .
C29 C 0.7459(4) 0.9735(4) 1.0087(3) 0.0117(9) Uani 1 1 d . . .
C54 C 0.4426(4) 1.1198(4) 1.1152(3) 0.0126(9) Uani 1 1 d . . .
C37 C 0.9253(4) 1.3583(4) 1.0425(3) 0.0155(10) Uani 1 1 d . . .
H37 H 0.9644 1.3042 1.0151 0.019 Uiso 1 1 calc R . .
C36 C 0.8973(4) 1.3411(4) 1.1182(3) 0.0124(9) Uani 1 1 d . . .
O17 O 0.6672(3) 0.8839(3) 0.8373(2) 0.0190(8) Uani 1 1 d . . .
C56 C 0.5431(4) 1.0445(4) 1.1514(3) 0.0140(10) Uani 1 1 d . . .
H56A H 0.5740 1.0658 1.2168 0.017 Uiso 1 1 calc R . .
H56B H 0.5109 0.9671 1.1377 0.017 Uiso 1 1 calc R . .
C40 C 0.8063(4) 1.5228(4) 1.1213(3) 0.0113(9) Uani 1 1 d . . .
O18 O 0.7305(4) 0.7596(3) 0.9469(3) 0.0213(8) Uani 1 1 d . . .
C35 C 0.9319(4) 1.2333(4) 1.1575(3) 0.0106(9) Uani 1 1 d . . .
H35A H 1.0033 1.2073 1.1453 0.013 Uiso 1 1 calc R . .
H35B H 0.9493 1.2499 1.2227 0.013 Uiso 1 1 calc R . .
C49 C 0.3551(4) 1.4254(4) 1.1638(3) 0.0129(10) Uani 1 1 d . . .
H49A H 0.3935 1.4335 1.2287 0.016 Uiso 1 1 calc R . .
H49B H 0.2745 1.4486 1.1534 0.016 Uiso 1 1 calc R . .
O23 O 0.4088(5) 1.7687(6) 0.9115(5) 0.080(2) Uani 1 1 d . . .
C50 C 0.3515(4) 1.3030(4) 1.1215(3) 0.0124(9) Uani 1 1 d . . .
C31 C 0.8343(4) 1.1406(4) 1.1176(3) 0.0115(9) Uani 1 1 d . . .
C48 C 0.5453(4) 1.5253(4) 1.1613(3) 0.0095(9) Uani 1 1 d . . .
C41 C 0.8398(4) 1.4258(4) 1.1586(3) 0.0133(9) Uani 1 1 d . . .
C32 C 0.7383(4) 1.1336(4) 1.1517(3) 0.0128(9) Uani 1 1 d . . .
C53 C 0.3427(4) 1.0752(4) 1.0416(3) 0.0156(10) Uani 1 1 d . . .
H53 H 0.3385 0.9999 1.0146 0.019 Uiso 1 1 calc R . .
C46 C 0.3594(4) 1.5570(4) 1.0552(3) 0.0161(10) Uani 1 1 d . . .
H46 H 0.2773 1.5453 1.0311 0.019 Uiso 1 1 calc R . .
C33 C 0.6452(4) 1.0496(4) 1.1135(3) 0.0092(9) Uani 1 1 d . . .
C55 C 0.4429(5) 1.2319(4) 1.1557(3) 0.0140(10) Uani 1 1 d . . .
S2 S 0.70044(10) 1.10243(10) 0.51753(8) 0.0163(3) Uani 1 1 d . . .
S4 S -0.13368(10) 0.69160(10) 0.49371(8) 0.0153(2) Uani 1 1 d . . .
S1 S 0.49581(10) 0.51432(10) 0.50803(8) 0.0145(2) Uani 1 1 d . . .
S3 S 0.07286(10) 1.32368(10) 0.50457(8) 0.0145(2) Uani 1 1 d . . .
C19 C -0.0022(4) 1.0465(4) 0.3070(3) 0.0118(9) Uani 1 1 d . . .
C15 C 0.1832(4) 1.1394(4) 0.3119(3) 0.0145(10) Uani 1 1 d . . .
C20 C 0.0919(4) 1.0563(4) 0.2737(3) 0.0118(9) Uani 1 1 d . . .
C13 C 0.3883(4) 0.9602(4) 0.2726(3) 0.0129(9) Uani 1 1 d . . .
O14 O 0.2996(3) 0.9188(3) 0.1935(2) 0.0178(7) Uani 1 1 d . . .
O9 O 0.1183(3) 1.4271(3) 0.4860(3) 0.0225(8) Uani 1 1 d . . .
O15 O 0.0895(3) 0.9832(3) 0.1953(2) 0.0164(7) Uani 1 1 d . . .
C27 C -0.0058(4) 0.7604(4) 0.2659(3) 0.0100(9) Uani 1 1 d . . .
C4 C 0.2916(4) 0.6676(4) 0.2652(3) 0.0128(9) Uani 1 1 d . . .
C8 C 0.4801(4) 0.8912(4) 0.3060(3) 0.0103(9) Uani 1 1 d . . .
O16 O 0.0182(3) 0.7752(3) 0.1887(2) 0.0171(7) Uani 1 1 d . . .
O13 O 0.2288(3) 0.7063(3) 0.1876(2) 0.0157(7) Uani 1 1 d . . .
O7 O 0.1494(4) 1.2944(3) 0.5895(3) 0.0240(8) Uani 1 1 d . . .
C2 C 0.4750(4) 0.6415(4) 0.3754(3) 0.0108(9) Uani 1 1 d . . .
H2 H 0.5570 0.6541 0.4001 0.013 Uiso 1 1 calc R . .
C11 C 0.4820(4) 1.1169(4) 0.3894(3) 0.0136(10) Uani 1 1 d . . .
H11 H 0.4824 1.1905 0.4188 0.016 Uiso 1 1 calc R . .
C16 C 0.1758(4) 1.2198(4) 0.3838(3) 0.0142(10) Uani 1 1 d . . .
H16 H 0.2351 1.2771 0.4103 0.017 Uiso 1 1 calc R . .
C14 C 0.2868(4) 1.1485(4) 0.2757(3) 0.0118(9) Uani 1 1 d . . .
H14A H 0.3179 1.2264 0.2908 0.014 Uiso 1 1 calc R . .
H14B H 0.2578 1.1284 0.2101 0.014 Uiso 1 1 calc R . .
C17 C 0.0797(4) 1.2151(4) 0.4167(3) 0.0157(10) Uani 1 1 d . . .
O8 O -0.0510(3) 1.3241(3) 0.5007(3) 0.0226(8) Uani 1 1 d . . .
C21 C -0.0980(5) 0.9513(4) 0.2673(3) 0.0153(10) Uani 1 1 d . . .
H21A H -0.1700 0.9767 0.2789 0.018 Uiso 1 1 calc R . .
H21B H -0.1150 0.9353 0.2021 0.018 Uiso 1 1 calc R . .
C23 C -0.1023(4) 0.8215(4) 0.3763(3) 0.0122(9) Uani 1 1 d . . .
H23 H -0.1428 0.8748 0.4032 0.015 Uiso 1 1 calc R . .
C26 C 0.0256(4) 0.6597(4) 0.3001(3) 0.0109(9) Uani 1 1 d . . .
C22 C -0.0668(4) 0.8434(4) 0.3041(3) 0.0120(9) Uani 1 1 d . . .
O11 O -0.2505(3) 0.7347(3) 0.4719(2) 0.0181(7) Uani 1 1 d . . .
C5 C 0.2285(4) 0.5990(4) 0.3014(3) 0.0105(9) Uani 1 1 d . . .
C6 C 0.2936(4) 0.5545(4) 0.3771(3) 0.0136(9) Uani 1 1 d . . .
H6 H 0.2547 0.5113 0.4042 0.016 Uiso 1 1 calc R . .
O3 O 0.4474(3) 0.3989(3) 0.4903(2) 0.0203(8) Uani 1 1 d . . .
C12 C 0.3880(4) 1.0734(4) 0.3129(3) 0.0125(9) Uani 1 1 d . . .
C18 C -0.0071(4) 1.1286(4) 0.3796(3) 0.0133(9) Uani 1 1 d . . .
H18 H -0.0694 1.1248 0.4030 0.016 Uiso 1 1 calc R . .
C28 C 0.0946(4) 0.5733(4) 0.2612(3) 0.0142(10) Uani 1 1 d . . .
H28A H 0.0709 0.5699 0.1961 0.017 Uiso 1 1 calc R . .
H28B H 0.0754 0.4998 0.2724 0.017 Uiso 1 1 calc R . .
C9 C 0.5744(4) 0.9378(4) 0.3813(3) 0.0105(9) Uani 1 1 d . . .
H9 H 0.6372 0.8940 0.4049 0.013 Uiso 1 1 calc R . .
C1 C 0.4156(4) 0.5740(4) 0.4125(3) 0.0129(9) Uani 1 1 d . . .
C25 C -0.0106(4) 0.6417(4) 0.3733(3) 0.0133(9) Uani 1 1 d . . .
H25 H 0.0101 0.5771 0.3986 0.016 Uiso 1 1 calc R . .
C24 C -0.0772(4) 0.7201(4) 0.4080(3) 0.0147(10) Uani 1 1 d . . .
C3 C 0.4132(4) 0.6908(4) 0.3012(3) 0.0112(9) Uani 1 1 d . . .
O2 O 0.6212(3) 0.5212(3) 0.5134(3) 0.0231(8) Uani 1 1 d . . .
O1 O 0.4763(3) 0.5809(3) 0.5870(2) 0.0190(7) Uani 1 1 d . . .
O10 O -0.0543(3) 0.7511(4) 0.5785(3) 0.0299(9) Uani 1 1 d . . .
O6 O 0.8037(3) 1.0584(3) 0.4967(3) 0.0243(8) Uani 1 1 d . . .
O22 O 0.0238(4) 1.1367(5) 0.9288(4) 0.0465(14) Uani 1 1 d . . .
O4 O 0.6829(4) 1.0613(4) 0.5955(3) 0.0283(9) Uani 1 1 d . . .
C52 C 0.2499(4) 1.1432(4) 1.0088(3) 0.0164(10) Uani 1 1 d . . .
C10 C 0.5756(4) 1.0502(4) 0.4220(3) 0.0141(9) Uani 1 1 d . . .
O20 O 0.1539(5) 1.1073(6) 0.8370(3) 0.0616(18) Uani 1 1 d . . .
O21 O 0.1200(5) 0.9663(4) 0.9165(4) 0.0598(17) Uani 1 1 d . . .
O5 O 0.6997(4) 1.2256(3) 0.5323(3) 0.0311(10) Uani 1 1 d . . .
Na1 Na 0.59515(18) 0.73665(17) 0.69912(13) 0.0201(4) Uani 1 1 d . . .
Na2 Na 0.1301(2) 1.1757(3) 0.69599(18) 0.0482(8) Uani 1 1 d . . .
O40 O 0.6353(3) 0.8310(3) 0.5855(3) 0.0240(8) Uani 1 1 d . . .
O34 O 0.4051(4) 0.8463(3) 0.5097(3) 0.0259(9) Uani 1 1 d . . .
O37 O 0.3956(4) 1.3073(4) 0.9110(3) 0.0438(12) Uani 1 1 d . . .
O50 O 0.1987(4) 1.4018(5) 0.8419(4) 0.0540(15) Uani 1 1 d . . .
O44 O 0.3890(3) 0.3285(3) 0.6258(3) 0.0257(8) Uani 1 1 d . . .
O33 O 0.4182(3) 0.8309(3) 0.6524(2) 0.0216(8) Uani 1 1 d . . .
O42 O -0.0015(4) 1.0112(5) 0.6410(4) 0.0468(12) Uani 1 1 d . . .
O36 O 0.3409(3) 1.2037(3) 0.7711(3) 0.0239(8) Uani 1 1 d . . .
O53 O 0.2538(5) 1.5982(4) 0.6182(4) 0.0466(12) Uani 1 1 d . . .
C62 C 0.6304(6) 1.2361(5) 0.9127(4) 0.0302(13) Uani 1 1 d . . .
H62A H 0.6281 1.2982 0.9597 0.036 Uiso 1 1 calc R . .
H62B H 0.6985 1.1932 0.9372 0.036 Uiso 1 1 calc R . .
O41 O 0.5515(4) 0.6376(4) 0.8113(3) 0.0335(10) Uani 1 1 d . . .
O35 O 0.2368(4) 1.0454(4) 0.6075(3) 0.0330(9) Uani 1 1 d . . .
O51 O 0.7996(6) 1.1464(7) 0.7945(4) 0.088(3) Uani 1 1 d . . .
O54 O 0.7235(4) 1.3702(4) 0.4402(3) 0.0343(9) Uani 1 1 d . . .
C59 C 0.1929(6) 0.9668(6) 0.5282(4) 0.0306(14) Uani 1 1 d . . .
H59A H 0.2252 0.9859 0.4829 0.037 Uiso 1 1 calc R . .
H59B H 0.1072 0.9690 0.5050 0.037 Uiso 1 1 calc R . .
O38 O 0.6419(4) 1.2793(4) 0.8366(3) 0.0374(10) Uani 1 1 d . . .
N2 N 0.5125(4) 1.0636(4) 0.8119(3) 0.0261(10) Uani 1 1 d . . .
C58 C 0.2260(5) 0.8473(5) 0.5454(4) 0.0240(11) Uani 1 1 d . . .
H58 H 0.1897 0.7929 0.4896 0.029 Uiso 1 1 calc R . .
C57 C 0.3610(4) 0.8394(4) 0.5755(3) 0.0185(10) Uani 1 1 d . . .
N1 N 0.1872(4) 0.8158(5) 0.6198(3) 0.0351(12) Uani 1 1 d . . .
O39 O 0.7757(5) 0.6534(6) 0.7232(4) 0.073(2) Uani 1 1 d . . .
O55 O 1.0602(4) 1.7757(4) 0.9984(4) 0.0461(12) Uani 1 1 d . . .
C60 C 0.4072(5) 1.2271(5) 0.8487(4) 0.0258(12) Uani 1 1 d . . .
C61 C 0.5169(5) 1.1605(5) 0.8839(4) 0.0265(12) Uani 1 1 d . . .
H61 H 0.5116 1.1314 0.9371 0.032 Uiso 1 1 calc R . .
O49 O 0.4753(4) 1.1173(3) 0.6382(3) 0.0294(9) Uani 1 1 d . . .
O48 O 0.3103(4) 0.9334(3) 0.8023(3) 0.0307(9) Uani 1 1 d . . .
O12 O -0.1347(4) 0.5693(3) 0.4877(3) 0.0340(10) Uani 1 1 d . . .
O45 O -0.0394(6) 0.5186(4) 0.6595(4) 0.0546(14) Uani 1 1 d . . .
O47 O -0.0460(8) 0.8465(6) 0.7579(4) 0.082(2) Uani 1 1 d . . .
O52 O 0.5050(8) 1.4306(5) 0.7752(6) 0.109(4) Uani 1 1 d . . .
O28 O 1.0439(7) 1.5685(7) 0.9606(6) 0.092(2) Uani 1 1 d . . .
O46 O 0.0906(6) 0.6926(8) 0.7402(4) 0.084(2) Uani 1 1 d . . .
O26 O 0.8550(10) 1.5454(8) 0.8651(6) 0.127(4) Uani 1 1 d . . .
O43 O -0.0440(6) 1.2947(5) 0.6902(4) 0.0573(15) Uani 1 1 d . . .
O24 O 0.2821(7) 1.7944(5) 0.9981(5) 0.0736(19) Uani 1 1 d . . .
O27 O 0.9638(12) 1.3835(5) 0.8716(6) 0.139(5) Uani 1 1 d . . .
C7 C 0.4782(4) 0.7681(4) 0.2640(3) 0.0124(9) Uani 1 1 d . . .
H7A H 0.4404 0.7596 0.1990 0.015 Uiso 1 1 calc R . .
H7B H 0.5592 0.7458 0.2750 0.015 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'
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
_geom_angle_publ_flag
O17 S5 O18 112.2(2) . . ?
O17 S5 O19 112.0(2) . . ?
O18 S5 O19 113.1(2) . . ?
O17 S5 C29 106.9(2) . . ?
O18 S5 C29 105.5(2) . . ?
O19 S5 C29 106.6(2) . . ?
O20 S6 O22 117.4(4) . . ?
O20 S6 O21 111.3(4) . . ?
O22 S6 O21 109.7(4) . . ?
O20 S6 C52 105.9(3) . . ?
O22 S6 C52 107.1(3) . . ?
O21 S6 C52 104.7(3) . . ?
O27 S8 O26 114.6(7) . . ?
O27 S8 O28 118.2(6) . . ?
O26 S8 O28 103.4(6) . . ?
O27 S8 C38 108.6(3) . . ?
O26 S8 C38 106.2(3) . . ?
O28 S8 C38 104.8(4) . . ?
O25 S7 O23 124.4(5) . . ?
O25 S7 O24 102.2(6) . . ?
O23 S7 O24 106.5(5) . . ?
O25 S7 C45 107.6(3) . . ?
O23 S7 C45 110.5(3) . . ?
O24 S7 C45 103.2(3) . . ?
C43 C42 C40 113.1(4) . . ?
C46 C47 C48 117.7(4) . . ?
C46 C47 C49 120.1(4) . . ?
C48 C47 C49 122.1(4) . . ?
C46 C45 C44 121.6(4) . . ?
C46 C45 S7 119.2(4) . . ?
C44 C45 S7 118.8(4) . . ?
C39 C38 C37 121.8(5) . . ?
C39 C38 S8 118.8(4) . . ?
C37 C38 S8 119.3(4) . . ?
C52 C51 C50 120.1(5) . . ?
C38 C39 C40 119.0(4) . . ?
C29 C30 C31 119.8(4) . . ?
C43 C44 C45 118.5(5) . . ?
C48 C43 C44 119.7(4) . . ?
C48 C43 C42 121.1(4) . . ?
C44 C43 C42 119.2(4) . . ?
C33 C34 C29 119.9(4) . . ?
C34 C29 C30 122.0(4) . . ?
C34 C29 S5 119.3(4) . . ?
C30 C29 S5 118.8(4) . . ?
C55 C54 C53 117.9(5) . . ?
C55 C54 C56 122.1(4) . . ?
C53 C54 C56 120.0(4) . . ?
C36 C37 C38 119.8(5) . . ?
C37 C36 C41 118.4(4) . . ?
C37 C36 C35 120.0(4) . . ?
C41 C36 C35 121.6(4) . . ?
S5 O17 Na1 123.1(2) . . ?
C33 C56 C54 114.8(4) . . ?
C39 C40 C41 119.6(4) . . ?
C39 C40 C42 118.3(4) . . ?
C41 C40 C42 122.1(4) . . ?
C31 C35 C36 112.0(4) . . ?
C50 C49 C47 112.6(4) . . ?
C51 C50 C55 118.1(4) . . ?
C51 C50 C49 119.9(4) . . ?
C55 C50 C49 122.0(4) . . ?
C30 C31 C32 117.6(4) . . ?
C30 C31 C35 120.4(4) . . ?
C32 C31 C35 122.1(4) . . ?
O31 C48 C43 118.2(4) . . ?
O31 C48 C47 120.2(4) . . ?
C43 C48 C47 121.6(4) . . ?
O32 C41 C40 120.7(4) . . ?
O32 C41 C36 118.0(4) . . ?
C40 C41 C36 121.3(4) . . ?
O29 C32 C33 117.2(4) . . ?
O29 C32 C31 120.2(4) . . ?
C33 C32 C31 122.5(4) . . ?
C52 C53 C54 120.3(5) . . ?
C45 C46 C47 120.7(5) . . ?
C34 C33 C32 118.1(4) . . ?
C34 C33 C56 120.6(4) . . ?
C32 C33 C56 121.3(4) . . ?
O30 C55 C54 120.8(5) . . ?
O30 C55 C50 116.7(4) . . ?
C54 C55 C50 122.5(4) . . ?
O6 S2 O5 114.1(3) . . ?
O6 S2 O4 112.6(3) . . ?
O5 S2 O4 109.1(3) . . ?
O6 S2 C10 106.5(2) . . ?
O5 S2 C10 107.3(2) . . ?
O4 S2 C10 106.8(2) . . ?
O11 S4 O10 112.1(2) . . ?
O11 S4 O12 113.4(2) . . ?
O10 S4 O12 113.0(3) . . ?
O11 S4 C24 105.4(2) . . ?
O10 S4 C24 106.7(2) . . ?
O12 S4 C24 105.5(2) . . ?
O3 S1 O1 112.4(2) . . ?
O3 S1 O2 112.7(2) . . ?
O1 S1 O2 111.7(2) . . ?
O3 S1 C1 105.7(2) . . ?
O1 S1 C1 107.3(2) . . ?
O2 S1 C1 106.7(2) . . ?
O8 S3 O7 111.8(2) . . ?
O8 S3 O9 114.4(2) . . ?
O7 S3 O9 111.3(2) . . ?
O8 S3 C17 105.9(2) . . ?
O7 S3 C17 106.9(2) . . ?
O9 S3 C17 105.9(2) . . ?
C20 C19 C18 117.7(4) . . ?
C20 C19 C21 122.3(4) . . ?
C18 C19 C21 119.9(4) . . ?
C20 C15 C16 117.7(4) . . ?
C20 C15 C14 122.7(4) . . ?
C16 C15 C14 119.5(4) . . ?
C15 C20 O15 119.0(4) . . ?
C15 C20 C19 123.1(4) . . ?
O15 C20 C19 117.8(4) . . ?
O14 C13 C8 118.6(4) . . ?
O14 C13 C12 118.6(4) . . ?
C8 C13 C12 122.5(4) . . ?
O16 C27 C22 118.3(4) . . ?
O16 C27 C26 118.7(4) . . ?
C22 C27 C26 122.9(4) . . ?
O13 C4 C3 119.7(4) . . ?
O13 C4 C5 117.3(4) . . ?
C3 C4 C5 123.0(4) . . ?
C9 C8 C13 117.8(4) . . ?
C9 C8 C7 119.9(4) . . ?
C13 C8 C7 122.3(4) . . ?
S3 O7 Na2 136.3(2) . . ?
C1 C2 C3 120.7(4) . . ?
C12 C11 C10 119.8(4) . . ?
C15 C16 C17 120.6(4) . . ?
C15 C14 C12 113.8(4) . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 S3 121.9(4) . . ?
C16 C17 S3 118.0(4) . . ?
C22 C21 C19 114.7(4) . . ?
C24 C23 C22 120.1(4) . . ?
C25 C26 C27 117.4(4) . . ?
C25 C26 C28 119.9(4) . . ?
C27 C26 C28 122.7(4) . . ?
C23 C22 C27 117.8(4) . . ?
C23 C22 C21 120.1(4) . . ?
C27 C22 C21 122.1(4) . . ?
C6 C5 C4 117.2(4) . . ?
C6 C5 C28 120.1(4) . . ?
C4 C5 C28 122.7(4) . . ?
C1 C6 C5 120.8(4) . . ?
C11 C12 C13 118.3(4) . . ?
C11 C12 C14 119.6(4) . . ?
C13 C12 C14 122.1(4) . . ?
C17 C18 C19 120.6(5) . . ?
C26 C28 C5 112.7(4) . . ?
C8 C9 C10 120.4(4) . . ?
C6 C1 C2 120.6(4) . . ?
C6 C1 S1 119.5(4) . . ?
C2 C1 S1 119.9(4) . . ?
C24 C25 C26 120.1(4) . . ?
C25 C24 C23 121.5(5) . . ?
C25 C24 S4 120.1(4) . . ?
C23 C24 S4 118.4(4) . . ?
C4 C3 C2 117.7(4) . . ?
C4 C3 C7 122.1(4) . . ?
C2 C3 C7 120.2(4) . . ?
S1 O1 Na1 131.2(2) . . ?
C51 C52 C53 121.1(5) . . ?
C51 C52 S6 119.0(4) . . ?
C53 C52 S6 119.9(4) . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 S2 121.9(4) . . ?
C9 C10 S2 117.1(4) . . ?
S6 O20 Na2 158.1(4) . . ?
O39 Na1 O33 169.8(2) . . ?
O39 Na1 O40 90.0(2) . . ?
O33 Na1 O40 80.00(14) . . ?
O39 Na1 O1 96.4(2) . . ?
O33 Na1 O1 82.57(14) . . ?
O40 Na1 O1 93.65(14) . . ?
O39 Na1 O41 90.2(2) . . ?
O33 Na1 O41 99.74(16) . . ?
O40 Na1 O41 178.63(17) . . ?
O1 Na1 O41 84.98(14) . . ?
O39 Na1 O17 94.5(2) . . ?
O33 Na1 O17 89.38(14) . . ?
O40 Na1 O17 101.67(15) . . ?
O1 Na1 O17 161.21(15) . . ?
O41 Na1 O17 79.66(14) . . ?
O42 Na2 O36 132.8(2) . . ?
O42 Na2 O20 79.7(2) . . ?
O36 Na2 O20 77.72(17) . . ?
O42 Na2 O7 119.15(19) . . ?
O36 Na2 O7 88.86(16) . . ?
O20 Na2 O7 161.1(2) . . ?
O42 Na2 O43 89.6(2) . . ?
O36 Na2 O43 134.8(2) . . ?
O20 Na2 O43 99.8(2) . . ?
O7 Na2 O43 80.14(17) . . ?
O42 Na2 O35 77.45(19) . . ?
O36 Na2 O35 70.67(15) . . ?
O20 Na2 O35 107.3(2) . . ?
O7 Na2 O35 80.04(15) . . ?
O43 Na2 O35 147.0(2) . . ?
C57 O33 Na1 127.0(3) . . ?
C60 O36 Na2 136.9(4) . . ?
O38 C62 C61 110.0(5) . . ?
C59 O35 Na2 130.8(4) . . ?
O35 C59 C58 110.9(5) . . ?
N1 C58 C57 105.9(4) . . ?
N1 C58 C59 112.3(5) . . ?
C57 C58 C59 110.5(5) . . ?
O33 C57 O34 125.5(5) . . ?
O33 C57 C58 122.2(5) . . ?
O34 C57 C58 112.3(4) . . ?
O36 C60 O37 126.3(5) . . ?
O36 C60 C61 121.6(5) . . ?
O37 C60 C61 112.1(5) . . ?
N2 C61 C62 113.4(5) . . ?
N2 C61 C60 107.3(5) . . ?
C62 C61 C60 111.0(5) . . ?
C3 C7 C8 112.8(4) . . ?
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
S5 O17 1.454(4) . ?
S5 O18 1.454(4) . ?
S5 O19 1.456(4) . ?
S5 C29 1.783(5) . ?
S6 O20 1.414(5) . ?
S6 O22 1.424(4) . ?
S6 O21 1.461(6) . ?
S6 C52 1.771(5) . ?
S8 O27 1.372(6) . ?
S8 O26 1.408(7) . ?
S8 O28 1.472(8) . ?
S8 C38 1.770(5) . ?
S7 O25 1.377(7) . ?
S7 O23 1.378(5) . ?
S7 O24 1.522(7) . ?
S7 C45 1.755(5) . ?
C42 C43 1.517(7) . ?
C42 C40 1.545(7) . ?
C47 C46 1.384(7) . ?
C47 C48 1.408(6) . ?
C47 C49 1.533(7) . ?
C45 C46 1.382(8) . ?
C45 C44 1.393(7) . ?
O29 C32 1.371(6) . ?
C38 C39 1.382(7) . ?
C38 C37 1.394(7) . ?
O30 C55 1.379(6) . ?
C51 C52 1.391(7) . ?
C51 C50 1.396(7) . ?
O31 C48 1.376(6) . ?
C39 C40 1.388(7) . ?
O32 C41 1.378(6) . ?
C30 C29 1.394(7) . ?
C30 C31 1.394(7) . ?
C44 C43 1.392(7) . ?
C43 C48 1.389(7) . ?
C34 C33 1.386(7) . ?
C34 C29 1.390(7) . ?
C54 C55 1.395(6) . ?
C54 C53 1.403(7) . ?
C54 C56 1.522(7) . ?
C37 C36 1.384(7) . ?
C36 C41 1.408(7) . ?
C36 C35 1.530(7) . ?
O17 Na1 2.486(4) . ?
C56 C33 1.520(6) . ?
C40 C41 1.394(7) . ?
C35 C31 1.514(6) . ?
C49 C50 1.509(6) . ?
C50 C55 1.410(7) . ?
C31 C32 1.416(7) . ?
C32 C33 1.408(7) . ?
C53 C52 1.392(7) . ?
S2 O6 1.450(4) . ?
S2 O5 1.463(4) . ?
S2 O4 1.471(4) . ?
S2 C10 1.773(5) . ?
S4 O11 1.442(3) . ?
S4 O10 1.442(4) . ?
S4 O12 1.459(4) . ?
S4 C24 1.768(5) . ?
S1 O3 1.452(4) . ?
S1 O1 1.452(4) . ?
S1 O2 1.469(4) . ?
S1 C1 1.774(5) . ?
S3 O8 1.455(4) . ?
S3 O7 1.460(4) . ?
S3 O9 1.464(4) . ?
S3 C17 1.765(5) . ?
C19 C20 1.392(7) . ?
C19 C18 1.402(7) . ?
C19 C21 1.521(7) . ?
C15 C20 1.388(7) . ?
C15 C16 1.392(7) . ?
C15 C14 1.525(6) . ?
C20 O15 1.388(6) . ?
C13 O14 1.372(6) . ?
C13 C8 1.394(6) . ?
C13 C12 1.407(7) . ?
C27 O16 1.376(6) . ?
C27 C22 1.404(7) . ?
C27 C26 1.410(6) . ?
C4 O13 1.374(6) . ?
C4 C3 1.385(7) . ?
C4 C5 1.413(7) . ?
C8 C9 1.385(7) . ?
C8 C7 1.518(6) . ?
O7 Na2 2.439(5) . ?
C2 C1 1.385(7) . ?
C2 C3 1.396(7) . ?
C11 C12 1.385(7) . ?
C11 C10 1.387(7) . ?
C16 C17 1.402(7) . ?
C14 C12 1.530(6) . ?
C17 C18 1.380(7) . ?
C21 C22 1.507(7) . ?
C23 C24 1.392(7) . ?
C23 C22 1.396(7) . ?
C26 C25 1.401(7) . ?
C26 C28 1.499(7) . ?
C5 C6 1.392(7) . ?
C5 C28 1.526(6) . ?
C6 C1 1.384(7) . ?
C9 C10 1.398(7) . ?
C25 C24 1.389(7) . ?
C3 C7 1.507(7) . ?
O1 Na1 2.442(4) . ?
O20 Na2 2.432(6) . ?
Na1 O39 2.319(5) . ?
Na1 O33 2.359(4) . ?
Na1 O40 2.438(4) . ?
Na1 O41 2.469(4) . ?
Na2 O42 2.385(6) . ?
Na2 O36 2.407(5) . ?
Na2 O43 2.506(7) . ?
Na2 O35 2.537(5) . ?
O34 C57 1.318(6) . ?
O37 C60 1.301(7) . ?
O33 C57 1.210(6) . ?
O36 C60 1.215(7) . ?
C62 O38 1.428(8) . ?
C62 C61 1.526(9) . ?
O35 C59 1.390(8) . ?
C59 C58 1.535(8) . ?
N2 C61 1.478(7) . ?
C58 N1 1.491(7) . ?
C58 C57 1.532(7) . ?
C60 C61 1.531(8) . ?
