#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051761.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_7051761
loop_
_publ_author_name
'Makha, Mohamed'
'Alias, Yatimah'
'Raston, Colin L.'
'Sobolev, Alexandre N.'
_publ_section_title
;
 Nanoporous materials based on heteroleptic bilayers built up from
 bisphosphonium, p-sulfonatocalix[4]arene ions
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              83
_journal_paper_doi               10.1039/b706640f
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety
'2(C44 H38 P2), C28 H19 O16 S4, H10 Na O5, 4.5(H2 O)'
_chemical_formula_sum            'C116 H114 Na O25.5 P4 S4'
_chemical_formula_weight         2191.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 93.277(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.8462(6)
_cell_length_b                   21.114(1)
_cell_length_c                   33.652(1)
_cell_measurement_reflns_used    30983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3981
_cell_measurement_theta_min      2.6028
_cell_volume                     10531.4(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_sigmaI/netI    0.1614
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            174690
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.9026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             4596
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         21959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1957
_refine_ls_R_factor_gt           0.1013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0921P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                12388
_reflns_number_total             21959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706640f.txt
_cod_data_source_block           compound-5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C116 H114 Na O25.50 P4 S4'
_cod_database_code               7051761
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0640(2) 0.03347(16) 0.13523(10) 0.0327(9) Uani 1 1 d . . .
H1 H -0.0673 0.0518 0.1131 0.049 Uiso 0.50 1 calc PR A 1
C11 C -0.1054(3) 0.0686(2) 0.16187(15) 0.0256(12) Uani 1 1 d . . .
C12 C -0.1870(3) 0.0992(2) 0.15041(15) 0.0241(11) Uani 1 1 d . . .
C13 C -0.2307(3) 0.1348(2) 0.17812(15) 0.0266(12) Uani 1 1 d . . .
H13 H -0.2863 0.1547 0.1705 0.032 Uiso 1 1 calc R . .
C14 C -0.1948(3) 0.1419(2) 0.21666(15) 0.0279(12) Uani 1 1 d . . .
C15 C -0.1152(3) 0.1108(2) 0.22800(14) 0.0280(12) Uani 1 1 d . . .
H15 H -0.0917 0.1143 0.2548 0.034 Uiso 1 1 calc R . .
C16 C -0.0693(3) 0.0749(2) 0.20156(16) 0.0292(12) Uani 1 1 d . . .
S1 S -0.25384(9) 0.18846(7) 0.25015(4) 0.0389(4) Uani 1 1 d . . .
O11 O -0.1980(2) 0.18922(19) 0.28689(10) 0.0444(10) Uani 1 1 d . . .
O12 O -0.2641(3) 0.25124(18) 0.23183(11) 0.0511(11) Uani 1 1 d . . .
O13 O -0.3405(2) 0.1575(2) 0.25421(11) 0.0509(11) Uani 1 1 d . . .
C1 C -0.2265(3) 0.0942(2) 0.10810(14) 0.0242(11) Uani 1 1 d . . .
H1A H -0.2930 0.0971 0.1081 0.029 Uiso 1 1 calc R . .
H1B H -0.2112 0.0522 0.0972 0.029 Uiso 1 1 calc R . .
O2 O -0.0625(2) 0.08421(15) 0.06760(10) 0.0260(8) Uani 1 1 d . . .
H2 H -0.0679 0.0697 0.0906 0.039 Uiso 0.50 1 calc PR B 2
C21 C -0.1102(3) 0.1387(2) 0.06319(14) 0.0221(11) Uani 1 1 d . . .
C22 C -0.0784(3) 0.1873(2) 0.03970(14) 0.0254(11) Uani 1 1 d . . .
C23 C -0.1287(3) 0.2429(2) 0.03492(14) 0.0271(12) Uani 1 1 d . . .
H23 H -0.1066 0.2765 0.0194 0.033 Uiso 1 1 calc R . .
C24 C -0.2105(3) 0.2499(2) 0.05243(14) 0.0237(11) Uani 1 1 d . . .
C25 C -0.2410(3) 0.2013(2) 0.07557(14) 0.0260(12) Uani 1 1 d . . .
H25 H -0.2967 0.2060 0.0878 0.031 Uiso 1 1 calc R . .
C26 C -0.1920(3) 0.1455(2) 0.08129(14) 0.0234(11) Uani 1 1 d . . .
S2 S -0.28230(8) 0.31503(6) 0.04152(4) 0.0315(3) Uani 1 1 d . . .
O21 O -0.2271(2) 0.36637(16) 0.02792(11) 0.0363(9) Uani 1 1 d . . .
O22 O -0.3467(2) 0.29190(17) 0.01091(13) 0.0509(11) Uani 1 1 d . . .
O23 O -0.3236(2) 0.32972(17) 0.07857(12) 0.0442(10) Uani 1 1 d . . .
C2 C 0.0108(3) 0.1810(3) 0.01917(15) 0.0324(13) Uani 1 1 d . . .
H2A H 0.0151 0.1377 0.0081 0.039 Uiso 1 1 calc R . .
H2B H 0.0108 0.2113 -0.0033 0.039 Uiso 1 1 calc R . .
O3 O 0.1117(2) 0.08325(17) 0.06212(12) 0.0440(10) Uani 1 1 d . . .
H3 H 0.0551 0.0808 0.0608 0.066 Uiso 1 1 calc R . .
C31 C 0.1372(3) 0.1453(2) 0.06793(16) 0.0308(13) Uani 1 1 d . . .
C32 C 0.2123(3) 0.1575(2) 0.09338(15) 0.0286(12) Uani 1 1 d . . .
C33 C 0.2444(3) 0.2188(2) 0.09698(16) 0.0295(12) Uani 1 1 d . . .
H33 H 0.2952 0.2276 0.1145 0.035 Uiso 1 1 calc R . .
C34 C 0.2030(3) 0.2676(2) 0.07527(15) 0.0296(13) Uani 1 1 d . . .
C35 C 0.1257(3) 0.2547(3) 0.05089(15) 0.0304(13) Uani 1 1 d . . .
H35 H 0.0953 0.2882 0.0369 0.036 Uiso 1 1 calc R . .
C36 C 0.0934(3) 0.1935(2) 0.04711(14) 0.0263(12) Uani 1 1 d . . .
S3 S 0.25225(9) 0.34430(6) 0.07780(4) 0.0332(3) Uani 1 1 d . . .
O31 O 0.2066(2) 0.38201(16) 0.04716(11) 0.0384(9) Uani 1 1 d . . .
O32 O 0.2394(2) 0.36793(17) 0.11752(11) 0.0406(9) Uani 1 1 d . . .
O33 O 0.3473(2) 0.33406(17) 0.07100(12) 0.0479(11) Uani 1 1 d . . .
C3 C 0.2555(3) 0.1048(2) 0.11896(17) 0.0374(14) Uani 1 1 d . . .
H3A H 0.2417 0.0632 0.1064 0.045 Uiso 1 1 calc R . .
H3B H 0.3219 0.1102 0.1208 0.045 Uiso 1 1 calc R . .
O4 O 0.1112(2) 0.02897(17) 0.14166(11) 0.0389(9) Uani 1 1 d . . .
H4 H 0.0554 0.0246 0.1435 0.058 Uiso 1 1 calc R . .
C41 C 0.1433(3) 0.0706(2) 0.16933(16) 0.0284(12) Uani 1 1 d . . .
C42 C 0.1041(3) 0.0773(2) 0.20579(17) 0.0330(13) Uani 1 1 d . . .
C43 C 0.1455(4) 0.1185(3) 0.23439(17) 0.0387(14) Uani 1 1 d . . .
H43 H 0.1208 0.1238 0.2596 0.046 Uiso 1 1 calc R . .
C44 C 0.2245(4) 0.1518(2) 0.22483(18) 0.0381(14) Uani 1 1 d . . .
C45 C 0.2599(4) 0.1453(3) 0.18890(18) 0.0397(14) Uani 1 1 d . . .
H45 H 0.3130 0.1681 0.1834 0.048 Uiso 1 1 calc R . .
C46 C 0.2202(3) 0.1062(2) 0.16011(17) 0.0329(13) Uani 1 1 d . . .
S4 S 0.27725(10) 0.20530(8) 0.25924(5) 0.0495(4) Uani 1 1 d . . .
O41 O 0.2215(3) 0.2068(2) 0.29253(13) 0.0671(13) Uani 1 1 d . . .
O42 O 0.3681(2) 0.1826(2) 0.26855(13) 0.0668(14) Uani 1 1 d . . .
O43 O 0.2805(4) 0.2656(2) 0.23910(15) 0.099(2) Uani 1 1 d . . .
C4 C 0.0186(3) 0.0411(3) 0.21488(16) 0.0324(13) Uani 1 1 d . . .
H4A H 0.0190 0.0336 0.2439 0.039 Uiso 1 1 calc R . .
H4B H 0.0198 -0.0007 0.2016 0.039 Uiso 1 1 calc R . .
P1A P 0.00845(9) 0.33265(6) 0.27069(4) 0.0299(3) Uani 1 1 d . . .
C1A C 0.0068(3) 0.2570(2) 0.29666(14) 0.0290(12) Uani 1 1 d . . .
H1AA H -0.0449 0.2321 0.2853 0.035 Uiso 1 1 calc R . .
H1BA H 0.0625 0.2336 0.2910 0.035 Uiso 1 1 calc R . .
C11A C -0.0078(3) 0.3150(2) 0.21916(16) 0.0333(13) Uani 1 1 d . . .
C12A C 0.0337(5) 0.2626(3) 0.20367(19) 0.0602(19) Uani 1 1 d . . .
H12A H 0.0719 0.2369 0.2206 0.072 Uiso 1 1 calc R . .
C13A C 0.0199(5) 0.2468(3) 0.16317(19) 0.067(2) Uani 1 1 d . . .
H13A H 0.0463 0.2096 0.1531 0.080 Uiso 1 1 calc R . .
C14A C -0.0310(5) 0.2850(4) 0.13864(19) 0.065(2) Uani 1 1 d . . .
H14A H -0.0394 0.2754 0.1111 0.078 Uiso 1 1 calc R . .
C15A C -0.0699(7) 0.3372(5) 0.1540(2) 0.116(4) Uani 1 1 d . . .
H15A H -0.1051 0.3641 0.1367 0.139 Uiso 1 1 calc R . .
C16A C -0.0602(6) 0.3523(4) 0.1940(2) 0.088(3) Uani 1 1 d . . .
H16A H -0.0898 0.3884 0.2039 0.106 Uiso 1 1 calc R . .
C21A C -0.0806(3) 0.3829(2) 0.28588(15) 0.0319(13) Uani 1 1 d . . .
C22A C -0.1665(4) 0.3573(3) 0.28697(16) 0.0403(14) Uani 1 1 d . . .
H22A H -0.1766 0.3139 0.2807 0.048 Uiso 1 1 calc R . .
C23A C -0.2377(4) 0.3957(3) 0.29731(18) 0.0512(17) Uani 1 1 d . . .
H23A H -0.2964 0.3783 0.2990 0.061 Uiso 1 1 calc R . .
C24A C -0.2231(5) 0.4584(3) 0.30498(18) 0.0551(18) Uani 1 1 d . . .
H24A H -0.2725 0.4847 0.3107 0.066 Uiso 1 1 calc R . .
C25A C -0.1384(5) 0.4841(3) 0.3046(2) 0.062(2) Uani 1 1 d . . .
H25A H -0.1289 0.5277 0.3106 0.075 Uiso 1 1 calc R . .
C26A C -0.0668(4) 0.4458(3) 0.29530(18) 0.0479(16) Uani 1 1 d . . .
H26A H -0.0077 0.4631 0.2954 0.058 Uiso 1 1 calc R . .
C31A C 0.1151(4) 0.3725(3) 0.27992(17) 0.0375(14) Uani 1 1 d . . .
C32A C 0.1413(4) 0.3944(3) 0.3181(2) 0.0482(16) Uani 1 1 d . . .
H32A H 0.1006 0.3908 0.3388 0.058 Uiso 1 1 calc R . .
C33A C 0.2246(4) 0.4210(3) 0.3262(2) 0.0533(17) Uani 1 1 d . . .
H33A H 0.2414 0.4362 0.3522 0.064 Uiso 1 1 calc R . .
C34A C 0.2836(5) 0.4252(3) 0.2962(3) 0.068(2) Uani 1 1 d . . .
H34A H 0.3420 0.4423 0.3019 0.082 Uiso 1 1 calc R . .
C35A C 0.2602(4) 0.4054(3) 0.2585(2) 0.067(2) Uani 1 1 d . . .
H35A H 0.3017 0.4093 0.2381 0.080 Uiso 1 1 calc R . .
C36A C 0.1731(4) 0.3788(3) 0.2496(2) 0.0559(18) Uani 1 1 d . . .
H36A H 0.1553 0.3656 0.2234 0.067 Uiso 1 1 calc R . .
P2A P -0.02303(8) 0.34696(6) 0.48567(4) 0.0266(3) Uani 1 1 d . . .
C2A C -0.0209(3) 0.2651(2) 0.46869(14) 0.0269(12) Uani 1 1 d . . .
H2AA H 0.0311 0.2430 0.4822 0.032 Uiso 1 1 calc R . .
H2BA H -0.0766 0.2434 0.4761 0.032 Uiso 1 1 calc R . .
C41A C -0.0110(3) 0.3503(2) 0.53874(15) 0.0273(12) Uani 1 1 d . . .
C42A C -0.0291(3) 0.2988(3) 0.56249(17) 0.0357(14) Uani 1 1 d . . .
H42A H -0.0481 0.2599 0.5506 0.043 Uiso 1 1 calc R . .
C43A C -0.0194(4) 0.3040(3) 0.60366(17) 0.0431(15) Uani 1 1 d . . .
H43A H -0.0321 0.2687 0.6199 0.052 Uiso 1 1 calc R . .
C44A C 0.0084(3) 0.3598(3) 0.62077(17) 0.0362(14) Uani 1 1 d . . .
H44A H 0.0148 0.3632 0.6489 0.043 Uiso 1 1 calc R . .
C45A C 0.0271(3) 0.4113(3) 0.59749(16) 0.0328(13) Uani 1 1 d . . .
H45A H 0.0468 0.4499 0.6096 0.039 Uiso 1 1 calc R . .
C46A C 0.0174(3) 0.4068(2) 0.55658(15) 0.0301(12) Uani 1 1 d . . .
H46A H 0.0302 0.4424 0.5406 0.036 Uiso 1 1 calc R . .
C51A C 0.0727(3) 0.3884(2) 0.46804(14) 0.0266(12) Uani 1 1 d . . .
C52A C 0.1574(3) 0.3724(2) 0.48436(15) 0.0279(12) Uani 1 1 d . . .
H52A H 0.1632 0.3402 0.5041 0.033 Uiso 1 1 calc R . .
C53A C 0.2328(3) 0.4024(2) 0.47236(15) 0.0313(13) Uani 1 1 d . . .
H53A H 0.2907 0.3909 0.4836 0.038 Uiso 1 1 calc R . .
C54A C 0.2245(4) 0.4490(3) 0.44413(18) 0.0421(15) Uani 1 1 d . . .
H54A H 0.2767 0.4700 0.4357 0.050 Uiso 1 1 calc R . .
C55A C 0.1399(4) 0.4655(3) 0.4278(2) 0.0517(17) Uani 1 1 d . . .
H55A H 0.1344 0.4983 0.4085 0.062 Uiso 1 1 calc R . .
C56A C 0.0636(3) 0.4349(2) 0.43931(16) 0.0336(13) Uani 1 1 d . . .
H56A H 0.0058 0.4457 0.4277 0.040 Uiso 1 1 calc R . .
C61A C -0.1276(3) 0.3839(2) 0.46883(16) 0.0291(12) Uani 1 1 d . . .
C62A C -0.1515(3) 0.3905(2) 0.42808(16) 0.0302(12) Uani 1 1 d . . .
H62A H -0.1103 0.3783 0.4089 0.036 Uiso 1 1 calc R . .
C63A C -0.2350(3) 0.4147(2) 0.41596(16) 0.0339(13) Uani 1 1 d . . .
H63A H -0.2519 0.4184 0.3884 0.041 Uiso 1 1 calc R . .
C64A C -0.2945(3) 0.4338(3) 0.44419(18) 0.0380(14) Uani 1 1 d . . .
H64A H -0.3518 0.4505 0.4358 0.046 Uiso 1 1 calc R . .
C65A C -0.2708(3) 0.4287(3) 0.48391(18) 0.0373(14) Uani 1 1 d . . .
H65A H -0.3109 0.4430 0.5030 0.045 Uiso 1 1 calc R . .
C66A C -0.1881(3) 0.4028(2) 0.49617(16) 0.0341(13) Uani 1 1 d . . .
H66A H -0.1728 0.3979 0.5238 0.041 Uiso 1 1 calc R . .
C71A C 0.0003(3) 0.2601(2) 0.34161(14) 0.0228(11) Uani 1 1 d . . .
C72A C -0.0830(3) 0.2515(2) 0.35795(15) 0.0260(12) Uani 1 1 d . . .
H72A H -0.1355 0.2450 0.3410 0.031 Uiso 1 1 calc R . .
C73A C -0.0896(3) 0.2522(2) 0.39881(15) 0.0267(12) Uani 1 1 d . . .
H73A H -0.1468 0.2466 0.4095 0.032 Uiso 1 1 calc R . .
C74A C -0.0137(3) 0.2611(2) 0.42439(14) 0.0225(11) Uani 1 1 d . . .
C75A C 0.0692(3) 0.2682(2) 0.40762(16) 0.0291(12) Uani 1 1 d . . .
H75A H 0.1220 0.2740 0.4246 0.035 Uiso 1 1 calc R . .
C76A C 0.0766(3) 0.2671(2) 0.36728(16) 0.0296(12) Uani 1 1 d . . .
H76A H 0.1343 0.2711 0.3567 0.035 Uiso 1 1 calc R . .
P1B P 0.29343(8) 0.07477(6) 0.37641(4) 0.0294(3) Uani 1 1 d . . .
C1B C 0.3147(3) 0.0252(3) 0.42001(17) 0.0357(14) Uani 1 1 d . . .
H1AB H 0.2781 0.0412 0.4416 0.043 Uiso 1 1 calc R . .
H1BB H 0.2939 -0.0183 0.4135 0.043 Uiso 1 1 calc R . .
C11B C 0.1799(3) 0.0583(2) 0.35795(15) 0.0280(12) Uani 1 1 d . . .
C12B C 0.1539(4) -0.0041(3) 0.3507(2) 0.0519(18) Uani 1 1 d . . .
H12B H 0.1960 -0.0374 0.3559 0.062 Uiso 1 1 calc R . .
C13B C 0.0677(4) -0.0181(3) 0.3362(2) 0.0519(17) Uani 1 1 d . . .
H13B H 0.0502 -0.0608 0.3315 0.062 Uiso 1 1 calc R . .
C14B C 0.0069(3) 0.0304(3) 0.32857(16) 0.0361(14) Uani 1 1 d . . .
H14B H -0.0528 0.0211 0.3185 0.043 Uiso 1 1 calc R . .
C15B C 0.0324(3) 0.0924(3) 0.33549(16) 0.0353(13) Uani 1 1 d . . .
H15B H -0.0104 0.1254 0.3307 0.042 Uiso 1 1 calc R . .
C16B C 0.1196(3) 0.1074(2) 0.34938(14) 0.0263(12) Uani 1 1 d . . .
H16B H 0.1377 0.1503 0.3529 0.032 Uiso 1 1 calc R . .
C21B C 0.3086(3) 0.1564(2) 0.39043(15) 0.0288(12) Uani 1 1 d . . .
C22B C 0.2801(3) 0.1789(3) 0.42642(16) 0.0322(13) Uani 1 1 d . . .
H22B H 0.2508 0.1513 0.4438 0.039 Uiso 1 1 calc R . .
C23B C 0.2944(3) 0.2414(3) 0.43688(17) 0.0367(14) Uani 1 1 d . . .
H23B H 0.2757 0.2565 0.4617 0.044 Uiso 1 1 calc R . .
C24B C 0.3355(4) 0.2822(3) 0.4116(2) 0.0511(18) Uani 1 1 d . . .
H24B H 0.3447 0.3252 0.4189 0.061 Uiso 1 1 calc R . .
C25B C 0.3628(4) 0.2608(3) 0.3761(2) 0.0571(19) Uani 1 1 d . . .
H25B H 0.3912 0.2889 0.3587 0.069 Uiso 1 1 calc R . .
C26B C 0.3492(4) 0.1974(2) 0.36514(19) 0.0457(16) Uani 1 1 d . . .
H26B H 0.3680 0.1827 0.3403 0.055 Uiso 1 1 calc R . .
C31B C 0.3697(3) 0.0576(2) 0.33850(17) 0.0338(13) Uani 1 1 d . . .
C32B C 0.4614(3) 0.0687(3) 0.34557(17) 0.0391(14) Uani 1 1 d . . .
H32B H 0.4839 0.0812 0.3714 0.047 Uiso 1 1 calc R . .
C33B C 0.5200(4) 0.0618(3) 0.3159(2) 0.059(2) Uani 1 1 d . . .
H33B H 0.5828 0.0688 0.3212 0.071 Uiso 1 1 calc R . .
C34B C 0.4883(4) 0.0451(3) 0.2788(2) 0.068(2) Uani 1 1 d . . .
H34B H 0.5291 0.0405 0.2583 0.081 Uiso 1 1 calc R . .
C35B C 0.3971(4) 0.0345(3) 0.2704(2) 0.067(2) Uani 1 1 d . . .
H35B H 0.3756 0.0236 0.2442 0.080 Uiso 1 1 calc R . .
C36B C 0.3371(4) 0.0400(3) 0.30037(18) 0.0434(15) Uani 1 1 d . . .
H36B H 0.2746 0.0319 0.2950 0.052 Uiso 1 1 calc R . .
P2B P 0.76082(8) 0.06862(6) 0.43561(4) 0.0227(3) Uani 1 1 d . . .
C2B C 0.6958(3) 0.0223(2) 0.46943(14) 0.0225(11) Uani 1 1 d . . .
H2AB H 0.7187 -0.0217 0.4701 0.027 Uiso 1 1 calc R . .
H2BB H 0.7051 0.0400 0.4966 0.027 Uiso 1 1 calc R . .
C41B C 0.8750(3) 0.0728(2) 0.45560(15) 0.0247(11) Uani 1 1 d . . .
C42B C 0.8961(4) 0.0814(3) 0.49534(17) 0.0410(15) Uani 1 1 d . . .
H42B H 0.8487 0.0850 0.5130 0.049 Uiso 1 1 calc R . .
C43B C 0.9842(4) 0.0852(3) 0.51041(18) 0.0462(16) Uani 1 1 d . . .
H43B H 0.9971 0.0911 0.5381 0.055 Uiso 1 1 calc R . .
C44B C 1.0529(4) 0.0803(3) 0.4852(2) 0.0468(16) Uani 1 1 d . . .
H44B H 1.1139 0.0838 0.4951 0.056 Uiso 1 1 calc R . .
C45B C 1.0333(4) 0.0704(5) 0.4463(2) 0.095(3) Uani 1 1 d . . .
H45B H 1.0809 0.0656 0.4288 0.114 Uiso 1 1 calc R . .
C46B C 0.9436(4) 0.0672(4) 0.4309(2) 0.076(3) Uani 1 1 d . . .
H46B H 0.9309 0.0611 0.4032 0.092 Uiso 1 1 calc R . .
C51B C 0.7605(3) 0.0325(2) 0.38763(14) 0.0251(12) Uani 1 1 d . . .
C52B C 0.7643(3) -0.0330(3) 0.38554(16) 0.0350(13) Uani 1 1 d . . .
H52B H 0.7631 -0.0577 0.4091 0.042 Uiso 1 1 calc R . .
C53B C 0.7697(4) -0.0623(3) 0.34891(18) 0.0493(16) Uani 1 1 d . . .
H53B H 0.7742 -0.1071 0.3476 0.059 Uiso 1 1 calc R . .
C54B C 0.7687(4) -0.0272(3) 0.31410(18) 0.0465(16) Uani 1 1 d . . .
H54B H 0.7694 -0.0479 0.2891 0.056 Uiso 1 1 calc R . .
C55B C 0.7665(3) 0.0375(3) 0.31605(16) 0.0372(14) Uani 1 1 d . . .
H55B H 0.7670 0.0619 0.2923 0.045 Uiso 1 1 calc R . .
C56B C 0.7636(3) 0.0675(3) 0.35227(15) 0.0301(12) Uani 1 1 d . . .
H56B H 0.7637 0.1125 0.3533 0.036 Uiso 1 1 calc R . .
C61B C 0.7120(3) 0.1471(2) 0.43216(15) 0.0230(11) Uani 1 1 d . . .
C62B C 0.6485(3) 0.1624(2) 0.40210(16) 0.0325(13) Uani 1 1 d . . .
H62B H 0.6310 0.1318 0.3825 0.039 Uiso 1 1 calc R . .
C63B C 0.6099(4) 0.2227(3) 0.40055(18) 0.0409(15) Uani 1 1 d . . .
H63B H 0.5657 0.2328 0.3800 0.049 Uiso 1 1 calc R . .
C64B C 0.6356(4) 0.2676(3) 0.42856(18) 0.0388(14) Uani 1 1 d . . .
H64B H 0.6113 0.3091 0.4268 0.047 Uiso 1 1 calc R . .
C65B C 0.6962(4) 0.2520(3) 0.45888(18) 0.0373(14) Uani 1 1 d . . .
H65B H 0.7117 0.2825 0.4789 0.045 Uiso 1 1 calc R . .
C66B C 0.7363(3) 0.1917(2) 0.46121(16) 0.0313(13) Uani 1 1 d . . .
H66B H 0.7793 0.1816 0.4823 0.038 Uiso 1 1 calc R . .
C71B C 0.4120(3) 0.0224(2) 0.43530(16) 0.0291(12) Uani 1 1 d . . .
C72B C 0.4491(3) 0.0694(2) 0.45952(15) 0.0311(13) Uani 1 1 d . . .
H72B H 0.4116 0.1023 0.4685 0.037 Uiso 1 1 calc R . .
C73B C 0.5413(3) 0.0697(2) 0.47109(14) 0.0243(11) Uani 1 1 d . . .
H73B H 0.5660 0.1023 0.4878 0.029 Uiso 1 1 calc R . .
C74B C 0.5961(3) 0.0215(2) 0.45791(14) 0.0234(11) Uani 1 1 d . . .
C75B C 0.5583(3) -0.0271(2) 0.43461(15) 0.0292(12) Uani 1 1 d . . .
H75B H 0.5952 -0.0608 0.4263 0.035 Uiso 1 1 calc R . .
C76B C 0.4673(3) -0.0265(2) 0.42354(17) 0.0362(14) Uani 1 1 d . . .
H76B H 0.4421 -0.0600 0.4077 0.043 Uiso 1 1 calc R . .
Na1 Na 0.01899(18) 0.19479(14) 0.67655(9) 0.0300(7) Uiso 0.67 1 d P C 1
O1W O 0.0965(4) 0.1486(3) 0.7299(2) 0.111(2) Uani 1 1 d . C 1
H11W H 0.0623 0.1471 0.7492 0.167 Uiso 1 1 d . D 1
H12W H 0.1408 0.1722 0.7370 0.167 Uiso 1 1 d . E 1
O2W O 0.0016(3) 0.2976(2) 0.70885(13) 0.0716(14) Uani 1 1 d . C 1
H21W H 0.0521 0.3131 0.7171 0.107 Uiso 1 1 d . F 1
H22W H -0.0334 0.2957 0.7279 0.107 Uiso 1 1 d . G 1
O3W O -0.1377(3) 0.1821(2) 0.67749(13) 0.0665(13) Uani 1 1 d . C 1
H31W H -0.1546 0.1747 0.7007 0.100 Uiso 1 1 d . H 1
H32W H -0.1567 0.1531 0.6617 0.100 Uiso 1 1 d . I 1
O4W O 0.1587(3) 0.2266(2) 0.65550(15) 0.0826(15) Uani 1 1 d . C 1
H41W H 0.1725 0.2051 0.6354 0.124 Uiso 1 1 d . J 1
H42W H 0.1996 0.2214 0.6739 0.124 Uiso 1 1 d . K 1
O5W O 0.0123(3) 0.1442(2) 0.61569(13) 0.0624(13) Uani 1 1 d . C 1
H51W H 0.0520 0.1594 0.6011 0.094 Uiso 1 1 d . L 1
H52W H -0.0393 0.1499 0.6039 0.094 Uiso 1 1 d . M 1
O6W O 0.0619(4) -0.0611(3) 0.0731(2) 0.117(2) Uani 1 1 d . N 1
H61W H 0.0537 -0.0787 0.0504 0.175 Uiso 1 1 d . O 1
H62W H 0.0308 -0.0826 0.0887 0.175 Uiso 1 1 d . P 1
O7W O -0.0519(3) -0.0999(2) 0.13491(16) 0.0842(16) Uani 1 1 d . Q 1
H71W H -0.0037 -0.0817 0.1286 0.126 Uiso 1 1 d . R 1
H72W H -0.0383 -0.1176 0.1572 0.126 Uiso 1 1 d . S 1
O8W O 0.5329(3) 0.2163(3) 0.30620(14) 0.0845(16) Uani 1 1 d . T 1
H81W H 0.4868 0.2093 0.2907 0.127 Uiso 1 1 d . U 1
H82W H 0.5768 0.2019 0.2938 0.127 Uiso 1 1 d . V 1
O9W O 0.4861(5) 0.3378(4) 0.29283(18) 0.141(3) Uani 1 1 d . W 1
H91W H 0.5048 0.2999 0.2912 0.212 Uiso 1 1 d . X 1
H92W H 0.4583 0.3459 0.2707 0.212 Uiso 1 1 d . Y 1
O10W O -0.0344(6) 0.0066(6) 0.0022(3) 0.089(3) Uiso 0.50 1 d P . 1
H101 H -0.0407 0.0276 -0.0193 0.134 Uiso 0.50 1 d P Z 1
H102 H -0.0438 0.0326 0.0208 0.134 Uiso 0.50 1 d P A 1
Na1' Na 0.0274(4) 0.2022(3) 0.7068(2) 0.0459(17) Uiso 0.33 1 d P B 2
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'
P P 0.1023 0.0942 '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'
Na Na 0.0362 0.0249 '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
O1 C11 C12 119.4(4) . . ?
O1 C11 C16 121.3(4) . . ?
C12 C11 C16 119.2(4) . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 C1 120.1(4) . . ?
C11 C12 C1 120.4(4) . . ?
C14 C13 C12 121.3(4) . . ?
C13 C14 C15 119.0(5) . . ?
C13 C14 S1 118.7(4) . . ?
C15 C14 S1 122.3(4) . . ?
C16 C15 C14 121.9(5) . . ?
C15 C16 C11 119.0(4) . . ?
C15 C16 C4 120.8(5) . . ?
C11 C16 C4 120.2(5) . . ?
O11 S1 O13 113.0(2) . . ?
O11 S1 O12 112.9(2) . . ?
O13 S1 O12 112.0(3) . . ?
O11 S1 C14 105.6(2) . . ?
O13 S1 C14 106.4(2) . . ?
O12 S1 C14 106.2(2) . . ?
C12 C1 C26 112.6(4) . . ?
O2 C21 C22 119.6(4) . . ?
O2 C21 C26 120.2(4) . . ?
C22 C21 C26 120.2(4) . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 C2 121.4(4) . . ?
C23 C22 C2 119.5(4) . . ?
C24 C23 C22 121.2(5) . . ?
C25 C24 C23 118.9(5) . . ?
C25 C24 S2 118.8(4) . . ?
C23 C24 S2 121.9(4) . . ?
C24 C25 C26 121.4(4) . . ?
C25 C26 C21 119.2(4) . . ?
C25 C26 C1 119.7(4) . . ?
C21 C26 C1 121.1(4) . . ?
O21 S2 O22 112.9(2) . . ?
O21 S2 O23 112.7(2) . . ?
O22 S2 O23 112.8(2) . . ?
O21 S2 C24 107.6(2) . . ?
O22 S2 C24 104.6(2) . . ?
O23 S2 C24 105.5(2) . . ?
C36 C2 C22 113.0(4) . . ?
O3 C31 C36 120.9(5) . . ?
O3 C31 C32 117.9(4) . . ?
C36 C31 C32 121.1(5) . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 C3 120.2(5) . . ?
C31 C32 C3 120.6(5) . . ?
C32 C33 C34 120.7(5) . . ?
C33 C34 C35 119.2(5) . . ?
C33 C34 S3 118.9(4) . . ?
C35 C34 S3 121.9(4) . . ?
C36 C35 C34 120.4(5) . . ?
C31 C36 C35 119.5(5) . . ?
C31 C36 C2 121.7(5) . . ?
C35 C36 C2 118.7(4) . . ?
O31 S3 O32 112.9(2) . . ?
O31 S3 O33 112.9(2) . . ?
O32 S3 O33 112.0(2) . . ?
O31 S3 C34 107.1(2) . . ?
O32 S3 C34 106.4(2) . . ?
O33 S3 C34 104.9(2) . . ?
C46 C3 C32 110.2(4) . . ?
O4 C41 C42 121.7(4) . . ?
O4 C41 C46 116.9(5) . . ?
C42 C41 C46 121.4(5) . . ?
C41 C42 C43 118.4(5) . . ?
C41 C42 C4 121.3(5) . . ?
C43 C42 C4 120.4(5) . . ?
C42 C43 C44 118.9(5) . . ?
C45 C44 C43 121.4(5) . . ?
C45 C44 S4 118.0(4) . . ?
C43 C44 S4 120.6(5) . . ?
C44 C45 C46 121.1(5) . . ?
C45 C46 C41 118.8(5) . . ?
C45 C46 C3 120.0(5) . . ?
C41 C46 C3 121.1(5) . . ?
O41 S4 O43 112.6(3) . . ?
O41 S4 O42 114.3(3) . . ?
O43 S4 O42 109.7(3) . . ?
O41 S4 C44 105.8(3) . . ?
O43 S4 C44 106.4(3) . . ?
O42 S4 C44 107.6(3) . . ?
C42 C4 C16 114.4(4) . . ?
C11A P1A C21A 110.0(2) . . ?
C11A P1A C31A 109.5(3) . . ?
C21A P1A C31A 109.2(3) . . ?
C11A P1A C1A 106.2(2) . . ?
C21A P1A C1A 110.6(2) . . ?
C31A P1A C1A 111.2(2) . . ?
C71A C1A P1A 116.3(3) . . ?
C16A C11A C12A 118.5(6) . . ?
C16A C11A P1A 121.6(4) . . ?
C12A C11A P1A 119.8(4) . . ?
C11A C12A C13A 120.7(6) . . ?
C14A C13A C12A 119.8(6) . . ?
C13A C14A C15A 119.0(6) . . ?
C14A C15A C16A 122.3(7) . . ?
C11A C16A C15A 119.6(6) . . ?
C26A C21A C22A 119.6(5) . . ?
C26A C21A P1A 122.3(4) . . ?
C22A C21A P1A 118.1(4) . . ?
C21A C22A C23A 119.5(6) . . ?
C24A C23A C22A 119.8(6) . . ?
C23A C24A C25A 121.4(6) . . ?
C24A C25A C26A 119.1(6) . . ?
C21A C26A C25A 120.6(6) . . ?
C36A C31A C32A 119.7(5) . . ?
C36A C31A P1A 119.8(5) . . ?
C32A C31A P1A 120.4(4) . . ?
C33A C32A C31A 121.2(6) . . ?
C32A C33A C34A 118.9(6) . . ?
C35A C34A C33A 121.7(6) . . ?
C34A C35A C36A 119.6(6) . . ?
C31A C36A C35A 118.8(6) . . ?
C41A P2A C51A 105.9(2) . . ?
C41A P2A C61A 109.5(2) . . ?
C51A P2A C61A 111.7(2) . . ?
C41A P2A C2A 110.4(2) . . ?
C51A P2A C2A 109.3(2) . . ?
C61A P2A C2A 110.0(2) . . ?
C74A C2A P2A 111.6(3) . . ?
C42A C41A C46A 119.3(5) . . ?
C42A C41A P2A 122.3(4) . . ?
C46A C41A P2A 118.5(4) . . ?
C41A C42A C43A 120.0(5) . . ?
C44A C43A C42A 120.1(5) . . ?
C43A C44A C45A 120.4(5) . . ?
C44A C45A C46A 120.1(5) . . ?
C45A C46A C41A 120.1(5) . . ?
C56A C51A C52A 120.2(5) . . ?
C56A C51A P2A 122.0(4) . . ?
C52A C51A P2A 117.8(4) . . ?
C53A C52A C51A 120.6(5) . . ?
C52A C53A C54A 119.8(5) . . ?
C53A C54A C55A 119.9(5) . . ?
C56A C55A C54A 120.8(5) . . ?
C55A C56A C51A 118.7(5) . . ?
C66A C61A C62A 119.0(5) . . ?
C66A C61A P2A 119.9(4) . . ?
C62A C61A P2A 121.1(4) . . ?
C63A C62A C61A 119.9(5) . . ?
C62A C63A C64A 119.9(5) . . ?
C65A C64A C63A 120.5(5) . . ?
C64A C65A C66A 119.7(5) . . ?
C61A C66A C65A 121.0(5) . . ?
C72A C71A C76A 118.5(5) . . ?
C72A C71A C1A 119.7(4) . . ?
C76A C71A C1A 121.6(4) . . ?
C73A C72A C71A 120.4(5) . . ?
C72A C73A C74A 121.0(4) . . ?
C73A C74A C75A 117.9(4) . . ?
C73A C74A C2A 121.4(4) . . ?
C75A C74A C2A 120.7(4) . . ?
C76A C75A C74A 121.5(5) . . ?
C75A C76A C71A 120.6(5) . . ?
C31B P1B C11B 109.5(2) . . ?
C31B P1B C21B 107.8(2) . . ?
C11B P1B C21B 112.2(2) . . ?
C31B P1B C1B 111.8(2) . . ?
C11B P1B C1B 106.5(2) . . ?
C21B P1B C1B 109.1(3) . . ?
C71B C1B P1B 114.7(3) . . ?
C16B C11B C12B 120.1(5) . . ?
C16B C11B P1B 120.6(4) . . ?
C12B C11B P1B 119.3(4) . . ?
C13B C12B C11B 120.6(5) . . ?
C12B C13B C14B 119.5(5) . . ?
C15B C14B C13B 120.2(5) . . ?
C14B C15B C16B 121.0(5) . . ?
C15B C16B C11B 118.5(5) . . ?
C26B C21B C22B 119.3(5) . . ?
C26B C21B P1B 119.6(4) . . ?
C22B C21B P1B 121.2(4) . . ?
C23B C22B C21B 120.0(5) . . ?
C24B C23B C22B 120.4(5) . . ?
C25B C24B C23B 120.0(5) . . ?
C24B C25B C26B 120.2(6) . . ?
C21B C26B C25B 120.0(5) . . ?
C32B C31B C36B 119.2(5) . . ?
C32B C31B P1B 119.9(4) . . ?
C36B C31B P1B 120.5(4) . . ?
C33B C32B C31B 121.0(5) . . ?
C34B C33B C32B 119.8(6) . . ?
C33B C34B C35B 120.9(6) . . ?
C34B C35B C36B 119.9(6) . . ?
C35B C36B C31B 119.1(5) . . ?
C51B P2B C41B 108.3(2) . . ?
C51B P2B C61B 110.7(2) . . ?
C41B P2B C61B 110.3(2) . . ?
C51B P2B C2B 111.2(2) . . ?
C41B P2B C2B 108.4(2) . . ?
C61B P2B C2B 107.9(2) . . ?
C74B C2B P2B 113.2(3) . . ?
C46B C41B C42B 118.2(5) . . ?
C46B C41B P2B 119.6(4) . . ?
C42B C41B P2B 122.2(4) . . ?
C41B C42B C43B 121.8(5) . . ?
C44B C43B C42B 119.6(6) . . ?
C45B C44B C43B 119.3(5) . . ?
C44B C45B C46B 121.1(6) . . ?
C41B C46B C45B 120.0(6) . . ?
C52B C51B C56B 118.6(5) . . ?
C52B C51B P2B 118.3(4) . . ?
C56B C51B P2B 122.9(4) . . ?
C53B C52B C51B 119.7(5) . . ?
C54B C53B C52B 121.0(6) . . ?
C55B C54B C53B 119.5(5) . . ?
C54B C55B C56B 120.2(5) . . ?
C55B C56B C51B 120.9(5) . . ?
C62B C61B C66B 119.8(5) . . ?
C62B C61B P2B 121.0(4) . . ?
C66B C61B P2B 119.2(4) . . ?
C61B C62B C63B 120.1(5) . . ?
C64B C63B C62B 120.4(5) . . ?
C65B C64B C63B 119.5(5) . . ?
C64B C65B C66B 121.4(5) . . ?
C61B C66B C65B 118.8(5) . . ?
C72B C71B C76B 118.7(4) . . ?
C72B C71B C1B 121.1(5) . . ?
C76B C71B C1B 120.2(5) . . ?
C71B C72B C73B 121.2(5) . . ?
C74B C73B C72B 119.2(5) . . ?
C75B C74B C73B 119.7(4) . . ?
C75B C74B C2B 120.8(4) . . ?
C73B C74B C2B 119.5(4) . . ?
C76B C75B C74B 120.1(5) . . ?
C75B C76B C71B 121.0(5) . . ?
O1W Na1 O5W 119.5(2) . . ?
O1W Na1 O4W 86.8(2) . . ?
O5W Na1 O4W 81.81(18) . . ?
O1W Na1 O3W 113.3(2) . . ?
O5W Na1 O3W 88.09(17) . . ?
O4W Na1 O3W 159.9(2) . . ?
O1W Na1 O2W 95.2(2) . . ?
O5W Na1 O2W 143.6(2) . . ?
O4W Na1 O2W 89.86(18) . . ?
O3W Na1 O2W 88.01(18) . . ?
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
O1 C11 1.339(6) . ?
C11 C12 1.408(6) . ?
C11 C16 1.416(7) . ?
C12 C13 1.387(7) . ?
C12 C1 1.512(7) . ?
C13 C14 1.382(7) . ?
C14 C15 1.385(7) . ?
C14 S1 1.767(5) . ?
C15 C16 1.379(7) . ?
C16 C4 1.531(7) . ?
S1 O11 1.449(4) . ?
S1 O13 1.457(4) . ?
S1 O12 1.466(4) . ?
C1 C26 1.518(6) . ?
O2 C21 1.355(5) . ?
C21 C22 1.395(7) . ?
C21 C26 1.397(6) . ?
C22 C23 1.396(7) . ?
C22 C2 1.534(6) . ?
C23 C24 1.387(6) . ?
C24 C25 1.381(7) . ?
C24 S2 1.765(5) . ?
C25 C26 1.391(7) . ?
S2 O21 1.448(3) . ?
S2 O22 1.449(4) . ?
S2 O23 1.454(4) . ?
C2 C36 1.525(7) . ?
O3 C31 1.375(6) . ?
C31 C36 1.376(7) . ?
C31 C32 1.391(7) . ?
C32 C33 1.383(7) . ?
C32 C3 1.525(7) . ?
C33 C34 1.386(7) . ?
C34 C35 1.398(7) . ?
C34 S3 1.776(5) . ?
C35 C36 1.382(7) . ?
S3 O31 1.441(4) . ?
S3 O32 1.449(4) . ?
S3 O33 1.459(4) . ?
C3 C46 1.509(8) . ?
O4 C41 1.347(6) . ?
C41 C42 1.395(7) . ?
C41 C46 1.417(7) . ?
C42 C43 1.412(8) . ?
C42 C4 1.527(7) . ?
C43 C44 1.421(7) . ?
C44 C45 1.353(8) . ?
C44 S4 1.769(6) . ?
C45 C46 1.379(8) . ?
S4 O41 1.431(4) . ?
S4 O43 1.444(5) . ?
S4 O42 1.448(4) . ?
P1A C11A 1.777(6) . ?
P1A C21A 1.791(5) . ?
P1A C31A 1.805(6) . ?
P1A C1A 1.821(5) . ?
C1A C71A 1.523(7) . ?
C11A C16A 1.366(8) . ?
C11A C12A 1.383(7) . ?
C12A C13A 1.406(8) . ?
C13A C14A 1.352(9) . ?
C14A C15A 1.361(10) . ?
C15A C16A 1.382(10) . ?
C21A C26A 1.379(8) . ?
C21A C22A 1.387(7) . ?
C22A C23A 1.393(7) . ?
C23A C24A 1.362(9) . ?
C24A C25A 1.371(9) . ?
C25A C26A 1.386(8) . ?
C31A C36A 1.377(8) . ?
C31A C32A 1.400(8) . ?
C32A C33A 1.371(8) . ?
C33A C34A 1.378(9) . ?
C34A C35A 1.362(9) . ?
C35A C36A 1.426(9) . ?
P2A C41A 1.786(5) . ?
P2A C51A 1.799(5) . ?
P2A C61A 1.799(5) . ?
P2A C2A 1.822(5) . ?
C2A C74A 1.503(7) . ?
C41A C42A 1.386(7) . ?
C41A C46A 1.389(7) . ?
C42A C43A 1.389(8) . ?
C43A C44A 1.365(8) . ?
C44A C45A 1.377(7) . ?
C45A C46A 1.379(7) . ?
C51A C56A 1.379(7) . ?
C51A C52A 1.385(6) . ?
C52A C53A 1.366(7) . ?
C53A C54A 1.368(7) . ?
C54A C55A 1.387(8) . ?
C55A C56A 1.378(7) . ?
C61A C66A 1.381(7) . ?
C61A C62A 1.404(7) . ?
C62A C63A 1.382(7) . ?
C63A C64A 1.393(7) . ?
C64A C65A 1.367(7) . ?
C65A C66A 1.385(7) . ?
C71A C72A 1.393(6) . ?
C71A C76A 1.393(7) . ?
C72A C73A 1.384(7) . ?
C73A C74A 1.391(7) . ?
C74A C75A 1.392(7) . ?
C75A C76A 1.369(7) . ?
P1B C31B 1.791(5) . ?
P1B C11B 1.797(5) . ?
P1B C21B 1.797(5) . ?
P1B C1B 1.815(5) . ?
C1B C71B 1.507(7) . ?
C11B C16B 1.389(6) . ?
C11B C12B 1.390(7) . ?
C12B C13B 1.376(7) . ?
C13B C14B 1.380(7) . ?
C14B C15B 1.378(7) . ?
C15B C16B 1.388(7) . ?
C21B C26B 1.377(7) . ?
C21B C22B 1.389(7) . ?
C22B C23B 1.380(7) . ?
C23B C24B 1.377(8) . ?
C24B C25B 1.360(8) . ?
C25B C26B 1.399(8) . ?
C31B C32B 1.388(7) . ?
C31B C36B 1.396(7) . ?
C32B C33B 1.370(7) . ?
C33B C34B 1.355(9) . ?
C34B C35B 1.385(8) . ?
C35B C36B 1.388(8) . ?
P2B C51B 1.785(5) . ?
P2B C41B 1.789(5) . ?
P2B C61B 1.810(5) . ?
P2B C2B 1.818(5) . ?
C2B C74B 1.510(6) . ?
C41B C46B 1.356(7) . ?
C41B C42B 1.368(7) . ?
C42B C43B 1.378(7) . ?
C43B C44B 1.368(8) . ?
C44B C45B 1.342(9) . ?
C45B C46B 1.402(8) . ?
C51B C52B 1.387(7) . ?
C51B C56B 1.404(7) . ?
C52B C53B 1.386(7) . ?
C53B C54B 1.385(8) . ?
C54B C55B 1.369(8) . ?
C55B C56B 1.376(7) . ?
C61B C62B 1.381(7) . ?
C61B C66B 1.390(7) . ?
C62B C63B 1.396(7) . ?
C63B C64B 1.375(8) . ?
C64B C65B 1.361(8) . ?
C65B C66B 1.406(7) . ?
C71B C72B 1.380(7) . ?
C71B C76B 1.391(7) . ?
C72B C73B 1.400(6) . ?
C73B C74B 1.391(6) . ?
C74B C75B 1.390(7) . ?
C75B C76B 1.381(7) . ?
Na1 O1W 2.293(7) . ?
Na1 O5W 2.307(5) . ?
Na1 O4W 2.329(6) . ?
Na1 O3W 2.344(5) . ?
Na1 O2W 2.448(6) . ?
O10W O10W 1.078(17) 3 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.84 1.68 2.517(5) 173.2 .
O2 H2 O1 0.84 1.68 2.517(5) 170.7 .
O3 H3 O2 0.84 1.78 2.603(5) 167.9 .
O4 H4 O1 0.84 1.79 2.599(5) 161.9 .
O1W H12W O12 0.85 2.16 2.957(7) 156.2 4_666
O1W H11W O9W 0.85 1.93 2.766(9) 168.4 4_566
O2W H22W O42 0.85 2.11 2.933(6) 163.1 4_566
O2W H21W O13 0.85 2.06 2.883(6) 161.7 4_666
O3W H32W O32 0.85 2.13 2.845(6) 142.1 4_566
O3W H31W O43 0.85 2.08 2.698(7) 129.1 4_566
O4W H42W O12 0.85 2.07 2.792(6) 141.9 4_666
O4W H41W O23 0.85 2.05 2.874(6) 162.6 4_666
O5W H51W O23 0.85 2.05 2.854(5) 157.6 4_666
O5W H52W O33 0.85 1.99 2.837(6) 173.6 4_566
O6W H61W O10W 0.85 2.34 2.790(13) 113.6 3
O6W H62W O7W 0.85 2.07 2.873(8) 157.7 .
O7W H71W O6W 0.85 2.20 2.873(8) 136.1 .
O7W H72W O9W 0.85 2.04 2.885(9) 171.0 2_545
O8W H81W O42 0.85 1.96 2.784(6) 163.9 .
O8W H82W O13 0.85 2.09 2.917(6) 166.1 1_655
O9W H91W O8W 0.85 1.88 2.689(9) 159.6 .
O10W H101 O6W 0.85 1.95 2.790(13) 169.4 3
O10W H102 O2 0.85 1.95 2.795(12) 173.5 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C11 C12 C13 179.0(4) . . . . ?
C16 C11 C12 C13 -0.1(7) . . . . ?
O1 C11 C12 C1 -1.8(7) . . . . ?
C16 C11 C12 C1 179.1(4) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C1 C12 C13 C14 -178.0(4) . . . . ?
C12 C13 C14 C15 -2.3(7) . . . . ?
C12 C13 C14 S1 179.5(4) . . . . ?
C13 C14 C15 C16 2.4(7) . . . . ?
S1 C14 C15 C16 -179.5(4) . . . . ?
C14 C15 C16 C11 -1.2(7) . . . . ?
C14 C15 C16 C4 179.9(5) . . . . ?
O1 C11 C16 C15 -179.0(4) . . . . ?
C12 C11 C16 C15 0.1(7) . . . . ?
O1 C11 C16 C4 -0.1(7) . . . . ?
C12 C11 C16 C4 179.0(4) . . . . ?
C13 C14 S1 O11 -177.4(4) . . . . ?
C15 C14 S1 O11 4.5(5) . . . . ?
C13 C14 S1 O13 62.2(4) . . . . ?
C15 C14 S1 O13 -115.9(4) . . . . ?
C13 C14 S1 O12 -57.2(4) . . . . ?
C15 C14 S1 O12 124.7(4) . . . . ?
C13 C12 C1 C26 90.5(5) . . . . ?
C11 C12 C1 C26 -88.7(5) . . . . ?
O2 C21 C22 C23 179.1(4) . . . . ?
C26 C21 C22 C23 0.6(7) . . . . ?
O2 C21 C22 C2 -1.0(7) . . . . ?
C26 C21 C22 C2 -179.5(4) . . . . ?
C21 C22 C23 C24 -1.3(7) . . . . ?
C2 C22 C23 C24 178.8(4) . . . . ?
C22 C23 C24 C25 1.3(7) . . . . ?
C22 C23 C24 S2 -171.4(4) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
S2 C24 C25 C26 172.4(4) . . . . ?
C24 C25 C26 C21 -0.1(7) . . . . ?
C24 C25 C26 C1 177.9(4) . . . . ?
O2 C21 C26 C25 -178.4(4) . . . . ?
C22 C21 C26 C25 0.0(7) . . . . ?
O2 C21 C26 C1 3.6(7) . . . . ?
C22 C21 C26 C1 -177.9(4) . . . . ?
C12 C1 C26 C25 -93.7(5) . . . . ?
C12 C1 C26 C21 84.2(5) . . . . ?
C25 C24 S2 O21 163.1(4) . . . . ?
C23 C24 S2 O21 -24.3(5) . . . . ?
C25 C24 S2 O22 -76.7(4) . . . . ?
C23 C24 S2 O22 96.0(4) . . . . ?
C25 C24 S2 O23 42.6(4) . . . . ?
C23 C24 S2 O23 -144.8(4) . . . . ?
C21 C22 C2 C36 -79.8(6) . . . . ?
C23 C22 C2 C36 100.1(5) . . . . ?
O3 C31 C32 C33 174.2(4) . . . . ?
C36 C31 C32 C33 -1.4(7) . . . . ?
O3 C31 C32 C3 -9.6(7) . . . . ?
C36 C31 C32 C3 174.8(4) . . . . ?
C31 C32 C33 C34 -0.7(7) . . . . ?
C3 C32 C33 C34 -177.0(4) . . . . ?
C32 C33 C34 C35 2.9(7) . . . . ?
C32 C33 C34 S3 -174.8(4) . . . . ?
C33 C34 C35 C36 -2.9(7) . . . . ?
S3 C34 C35 C36 174.7(4) . . . . ?
O3 C31 C36 C35 -174.1(4) . . . . ?
C32 C31 C36 C35 1.4(7) . . . . ?
O3 C31 C36 C2 4.6(7) . . . . ?
C32 C31 C36 C2 -179.9(4) . . . . ?
C34 C35 C36 C31 0.8(7) . . . . ?
C34 C35 C36 C2 -178.0(4) . . . . ?
C22 C2 C36 C31 91.7(6) . . . . ?
C22 C2 C36 C35 -89.5(5) . . . . ?
C33 C34 S3 O31 169.2(4) . . . . ?
C35 C34 S3 O31 -8.4(5) . . . . ?
C33 C34 S3 O32 -69.9(4) . . . . ?
C35 C34 S3 O32 112.6(4) . . . . ?
C33 C34 S3 O33 49.0(4) . . . . ?
C35 C34 S3 O33 -128.6(4) . . . . ?
C33 C32 C3 C46 80.2(6) . . . . ?
C31 C32 C3 C46 -96.0(6) . . . . ?
O4 C41 C42 C43 175.4(4) . . . . ?
C46 C41 C42 C43 -3.0(7) . . . . ?
O4 C41 C42 C4 -4.5(7) . . . . ?
C46 C41 C42 C4 177.1(4) . . . . ?
C41 C42 C43 C44 0.6(7) . . . . ?
C4 C42 C43 C44 -179.5(4) . . . . ?
C42 C43 C44 C45 0.8(8) . . . . ?
C42 C43 C44 S4 178.5(4) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
S4 C44 C45 C46 -177.5(4) . . . . ?
C44 C45 C46 C41 -2.6(8) . . . . ?
C44 C45 C46 C3 174.0(5) . . . . ?
O4 C41 C46 C45 -174.5(4) . . . . ?
C42 C41 C46 C45 4.1(7) . . . . ?
O4 C41 C46 C3 9.0(7) . . . . ?
C42 C41 C46 C3 -172.5(4) . . . . ?
C32 C3 C46 C45 -85.5(6) . . . . ?
C32 C3 C46 C41 91.0(6) . . . . ?
C45 C44 S4 O41 174.7(4) . . . . ?
C43 C44 S4 O41 -3.0(5) . . . . ?
C45 C44 S4 O43 54.8(5) . . . . ?
C43 C44 S4 O43 -123.0(5) . . . . ?
C45 C44 S4 O42 -62.7(5) . . . . ?
C43 C44 S4 O42 119.5(4) . . . . ?
C41 C42 C4 C16 -87.6(6) . . . . ?
C43 C42 C4 C16 92.5(6) . . . . ?
C15 C16 C4 C42 -96.6(6) . . . . ?
C11 C16 C4 C42 84.5(6) . . . . ?
C11A P1A C1A C71A -167.9(4) . . . . ?
C21A P1A C1A C71A -48.6(4) . . . . ?
C31A P1A C1A C71A 72.9(4) . . . . ?
C21A P1A C11A C16A 21.0(7) . . . . ?
C31A P1A C11A C16A -99.0(6) . . . . ?
C1A P1A C11A C16A 140.7(6) . . . . ?
C21A P1A C11A C12A -159.3(5) . . . . ?
C31A P1A C11A C12A 80.6(5) . . . . ?
C1A P1A C11A C12A -39.6(5) . . . . ?
C16A C11A C12A C13A -2.0(10) . . . . ?
P1A C11A C12A C13A 178.4(5) . . . . ?
C11A C12A C13A C14A 3.1(11) . . . . ?
C12A C13A C14A C15A -1.7(12) . . . . ?
C13A C14A C15A C16A -0.8(15) . . . . ?
C12A C11A C16A C15A -0.5(12) . . . . ?
P1A C11A C16A C15A 179.2(7) . . . . ?
C14A C15A C16A C11A 1.9(16) . . . . ?
C11A P1A C21A C26A -108.7(5) . . . . ?
C31A P1A C21A C26A 11.6(5) . . . . ?
C1A P1A C21A C26A 134.3(5) . . . . ?
C11A P1A C21A C22A 69.5(5) . . . . ?
C31A P1A C21A C22A -170.3(4) . . . . ?
C1A P1A C21A C22A -47.6(5) . . . . ?
C26A C21A C22A C23A 0.4(8) . . . . ?
P1A C21A C22A C23A -177.8(4) . . . . ?
C21A C22A C23A C24A 2.1(9) . . . . ?
C22A C23A C24A C25A -3.1(10) . . . . ?
C23A C24A C25A C26A 1.5(10) . . . . ?
C22A C21A C26A C25A -2.0(9) . . . . ?
P1A C21A C26A C25A 176.1(5) . . . . ?
C24A C25A C26A C21A 1.1(10) . . . . ?
C11A P1A C31A C36A -6.5(6) . . . . ?
C21A P1A C31A C36A -127.0(5) . . . . ?
C1A P1A C31A C36A 110.6(5) . . . . ?
C11A P1A C31A C32A 176.7(4) . . . . ?
C21A P1A C31A C32A 56.2(5) . . . . ?
C1A P1A C31A C32A -66.2(5) . . . . ?
C36A C31A C32A C33A -1.3(9) . . . . ?
P1A C31A C32A C33A 175.6(5) . . . . ?
C31A C32A C33A C34A -0.9(9) . . . . ?
C32A C33A C34A C35A 1.9(11) . . . . ?
C33A C34A C35A C36A -0.8(11) . . . . ?
C32A C31A C36A C35A 2.4(9) . . . . ?
P1A C31A C36A C35A -174.5(5) . . . . ?
C34A C35A C36A C31A -1.4(10) . . . . ?
C41A P2A C2A C74A -169.5(3) . . . . ?
C51A P2A C2A C74A -53.4(4) . . . . ?
C61A P2A C2A C74A 69.5(4) . . . . ?
C51A P2A C41A C42A -138.5(4) . . . . ?
C61A P2A C41A C42A 100.9(4) . . . . ?
C2A P2A C41A C42A -20.3(5) . . . . ?
C51A P2A C41A C46A 41.6(4) . . . . ?
C61A P2A C41A C46A -78.9(4) . . . . ?
C2A P2A C41A C46A 159.8(4) . . . . ?
C46A C41A C42A C43A 0.4(7) . . . . ?
P2A C41A C42A C43A -179.4(4) . . . . ?
C41A C42A C43A C44A -0.3(8) . . . . ?
C42A C43A C44A C45A -0.1(8) . . . . ?
C43A C44A C45A C46A 0.4(7) . . . . ?
C44A C45A C46A C41A -0.3(7) . . . . ?
C42A C41A C46A C45A -0.1(7) . . . . ?
P2A C41A C46A C45A 179.7(4) . . . . ?
C41A P2A C51A C56A -130.3(4) . . . . ?
C61A P2A C51A C56A -11.2(5) . . . . ?
C2A P2A C51A C56A 110.8(4) . . . . ?
C41A P2A C51A C52A 49.5(4) . . . . ?
C61A P2A C51A C52A 168.6(4) . . . . ?
C2A P2A C51A C52A -69.4(4) . . . . ?
C56A C51A C52A C53A 0.1(8) . . . . ?
P2A C51A C52A C53A -179.7(4) . . . . ?
C51A C52A C53A C54A 0.4(8) . . . . ?
C52A C53A C54A C55A -0.1(8) . . . . ?
C53A C54A C55A C56A -0.9(9) . . . . ?
C54A C55A C56A C51A 1.4(9) . . . . ?
C52A C51A C56A C55A -1.0(8) . . . . ?
P2A C51A C56A C55A 178.8(4) . . . . ?
C41A P2A C61A C66A -7.1(5) . . . . ?
C51A P2A C61A C66A -124.1(4) . . . . ?
C2A P2A C61A C66A 114.4(4) . . . . ?
C41A P2A C61A C62A 176.7(4) . . . . ?
C51A P2A C61A C62A 59.8(5) . . . . ?
C2A P2A C61A C62A -61.8(5) . . . . ?
C66A C61A C62A C63A -0.9(7) . . . . ?
P2A C61A C62A C63A 175.3(4) . . . . ?
C61A C62A C63A C64A 1.4(8) . . . . ?
C62A C63A C64A C65A 0.0(8) . . . . ?
C63A C64A C65A C66A -1.8(8) . . . . ?
C62A C61A C66A C65A -0.9(8) . . . . ?
P2A C61A C66A C65A -177.1(4) . . . . ?
C64A C65A C66A C61A 2.3(8) . . . . ?
P1A C1A C71A C72A 98.9(5) . . . . ?
P1A C1A C71A C76A -85.5(5) . . . . ?
C76A C71A C72A C73A 2.3(7) . . . . ?
C1A C71A C72A C73A 178.1(4) . . . . ?
C71A C72A C73A C74A -0.5(7) . . . . ?
C72A C73A C74A C75A -0.9(7) . . . . ?
C72A C73A C74A C2A 177.1(4) . . . . ?
P2A C2A C74A C73A -97.4(5) . . . . ?
P2A C2A C74A C75A 80.5(5) . . . . ?
C73A C74A C75A C76A 0.5(7) . . . . ?
C2A C74A C75A C76A -177.6(4) . . . . ?
C74A C75A C76A C71A 1.4(7) . . . . ?
C72A C71A C76A C75A -2.8(7) . . . . ?
C1A C71A C76A C75A -178.5(4) . . . . ?
C31B P1B C1B C71B 49.0(5) . . . . ?
C11B P1B C1B C71B 168.6(4) . . . . ?
C21B P1B C1B C71B -70.2(4) . . . . ?
C31B P1B C11B C16B -108.7(4) . . . . ?
C21B P1B C11B C16B 11.0(5) . . . . ?
C1B P1B C11B C16B 130.3(4) . . . . ?
C31B P1B C11B C12B 68.7(5) . . . . ?
C21B P1B C11B C12B -171.6(5) . . . . ?
C1B P1B C11B C12B -52.4(5) . . . . ?
C16B C11B C12B C13B -1.9(9) . . . . ?
P1B C11B C12B C13B -179.3(5) . . . . ?
C11B C12B C13B C14B 0.3(10) . . . . ?
C12B C13B C14B C15B 0.0(9) . . . . ?
C13B C14B C15B C16B 1.4(8) . . . . ?
C14B C15B C16B C11B -2.9(8) . . . . ?
C12B C11B C16B C15B 3.2(8) . . . . ?
P1B C11B C16B C15B -179.5(4) . . . . ?
C31B P1B C21B C26B 19.4(5) . . . . ?
C11B P1B C21B C26B -101.3(5) . . . . ?
C1B P1B C21B C26B 141.0(4) . . . . ?
C31B P1B C21B C22B -160.6(4) . . . . ?
C11B P1B C21B C22B 78.8(5) . . . . ?
C1B P1B C21B C22B -38.9(5) . . . . ?
C26B C21B C22B C23B -1.4(7) . . . . ?
P1B C21B C22B C23B 178.5(4) . . . . ?
C21B C22B C23B C24B 1.1(7) . . . . ?
C22B C23B C24B C25B -0.4(8) . . . . ?
C23B C24B C25B C26B 0.1(9) . . . . ?
C22B C21B C26B C25B 1.1(8) . . . . ?
P1B C21B C26B C25B -178.9(5) . . . . ?
C24B C25B C26B C21B -0.4(9) . . . . ?
C11B P1B C31B C32B 178.0(4) . . . . ?
C21B P1B C31B C32B 55.7(5) . . . . ?
C1B P1B C31B C32B -64.2(5) . . . . ?
C11B P1B C31B C36B 5.3(5) . . . . ?
C21B P1B C31B C36B -117.0(5) . . . . ?
C1B P1B C31B C36B 123.1(5) . . . . ?
C36B C31B C32B C33B -0.8(9) . . . . ?
P1B C31B C32B C33B -173.6(5) . . . . ?
C31B C32B C33B C34B 1.2(10) . . . . ?
C32B C33B C34B C35B -0.2(11) . . . . ?
C33B C34B C35B C36B -1.1(11) . . . . ?
C34B C35B C36B C31B 1.4(10) . . . . ?
C32B C31B C36B C35B -0.5(9) . . . . ?
P1B C31B C36B C35B 172.2(5) . . . . ?
C51B P2B C2B C74B -67.2(4) . . . . ?
C41B P2B C2B C74B 173.8(3) . . . . ?
C61B P2B C2B C74B 54.4(4) . . . . ?
C51B P2B C41B C46B 18.4(6) . . . . ?
C61B P2B C41B C46B -102.8(6) . . . . ?
C2B P2B C41B C46B 139.2(5) . . . . ?
C51B P2B C41B C42B -161.6(4) . . . . ?
C61B P2B C41B C42B 77.2(5) . . . . ?
C2B P2B C41B C42B -40.8(5) . . . . ?
C46B C41B C42B C43B 0.6(9) . . . . ?
P2B C41B C42B C43B -179.4(4) . . . . ?
C41B C42B C43B C44B 0.2(9) . . . . ?
C42B C43B C44B C45B -1.5(10) . . . . ?
C43B C44B C45B C46B 2.1(12) . . . . ?
C42B C41B C46B C45B -0.1(11) . . . . ?
P2B C41B C46B C45B 179.9(6) . . . . ?
C44B C45B C46B C41B -1.3(13) . . . . ?
C41B P2B C51B C52B 81.6(4) . . . . ?
C61B P2B C51B C52B -157.4(4) . . . . ?
C2B P2B C51B C52B -37.4(4) . . . . ?
C41B P2B C51B C56B -93.3(4) . . . . ?
C61B P2B C51B C56B 27.7(5) . . . . ?
C2B P2B C51B C56B 147.6(4) . . . . ?
C56B C51B C52B C53B -0.9(7) . . . . ?
P2B C51B C52B C53B -176.1(4) . . . . ?
C51B C52B C53B C54B -2.0(9) . . . . ?
C52B C53B C54B C55B 3.1(9) . . . . ?
C53B C54B C55B C56B -1.3(8) . . . . ?
C54B C55B C56B C51B -1.6(7) . . . . ?
C52B C51B C56B C55B 2.7(7) . . . . ?
P2B C51B C56B C55B 177.6(4) . . . . ?
C51B P2B C61B C62B 27.6(4) . . . . ?
C41B P2B C61B C62B 147.5(4) . . . . ?
C2B P2B C61B C62B -94.3(4) . . . . ?
C51B P2B C61B C66B -155.0(4) . . . . ?
C41B P2B C61B C66B -35.2(4) . . . . ?
C2B P2B C61B C66B 83.1(4) . . . . ?
C66B C61B C62B C63B 1.0(7) . . . . ?
P2B C61B C62B C63B 178.4(4) . . . . ?
C61B C62B C63B C64B 0.8(8) . . . . ?
C62B C63B C64B C65B -2.8(8) . . . . ?
C63B C64B C65B C66B 2.9(8) . . . . ?
C62B C61B C66B C65B -0.9(7) . . . . ?
P2B C61B C66B C65B -178.3(3) . . . . ?
C64B C65B C66B C61B -1.1(7) . . . . ?
P1B C1B C71B C72B 82.0(6) . . . . ?
P1B C1B C71B C76B -94.8(5) . . . . ?
C76B C71B C72B C73B 2.2(7) . . . . ?
C1B C71B C72B C73B -174.7(4) . . . . ?
C71B C72B C73B C74B 0.0(7) . . . . ?
C72B C73B C74B C75B -2.1(7) . . . . ?
C72B C73B C74B C2B 178.5(4) . . . . ?
P2B C2B C74B C75B 93.9(5) . . . . ?
P2B C2B C74B C73B -86.7(5) . . . . ?
C73B C74B C75B C76B 2.1(7) . . . . ?
C2B C74B C75B C76B -178.5(5) . . . . ?
C74B C75B C76B C71B 0.1(8) . . . . ?
C72B C71B C76B C75B -2.2(8) . . . . ?
C1B C71B C76B C75B 174.7(5) . . . . ?
