#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/95/2019576.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_2019576
loop_
_publ_author_name
'Rajesekharan-Nair, Rajeev'
'Lutta, Samuel T.'
'Kennedy, Alan R.'
'Reglinski, John'
'Spicer, Mark D.'
_publ_section_title
;
 Soft scorpionate coordination at alkali metals
;
_journal_coeditor_code           OV3047
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              421
_journal_page_last               427
_journal_paper_doi               10.1107/S2053229614005737
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Na2 (C18 H28 B N6 S3)2 (C H4 O)4] , 0.3333C4 H10 O1 , 0.0833C1 H4 O1'
_chemical_formula_moiety
'(C40 H72 B2 N12 Na2 O4 S6), 0.3333(C4 H10 O1), 0.0833(C1 H4 O1)'
_chemical_formula_sum            'C41.3333 H75.3333 B2 N12 Na2 O4.42 S6'
_chemical_formula_weight         1072.43
_chemical_name_systematic
'Bis-μ-methanol-κ⁴O:O-bis{[hydrotris(3-isopropyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato-κ³H,S,S'](methanol-κO)sodium(I)}--diethyl ether--methanol (1/0.3333/0.0833)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.256(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   53.903(2)
_cell_length_b                   14.4391(4)
_cell_length_c                   22.9832(4)
_cell_measurement_reflns_used    11902
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.3034
_cell_measurement_theta_min      3.0084
_cell_volume                     17781.5(9)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Xcalibur E'
_diffrn_measurement_method       ω
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33618
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut fragment'
_exptl_crystal_F_000             6858
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         17425
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0621
_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)+(0.0928P)²+46.3515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                12925
_reflns_number_total             17425
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ov3047sup1.cif
_cod_data_source_block           rajpri
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019576
_cod_database_fobs_code          2019576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na1 0.14734(2) 0.14371(9) 0.71219(6) 0.0231(3) Uani d . 1 1 A .
Na Na2 0.15461(2) -0.10674(9) 0.74589(6) 0.0230(3) Uani d . 1 1 A .
Na Na3 -0.00752(2) 0.37746(9) 0.50452(6) 0.0246(3) Uani d . 1 1 . .
S S1 0.119950(14) 0.22333(5) 0.80286(4) 0.01998(17) Uani d . 1 1 . .
S S2 0.183463(16) 0.28704(6) 0.68089(4) 0.02549(19) Uani d . 1 1 . .
S S3 0.207780(17) 0.06355(6) 0.86960(4) 0.0293(2) Uani d . 1 1 . .
S S4 0.119368(15) -0.25276(6) 0.77057(4) 0.02301(18) Uani d . 1 1 . .
S S5 0.186130(15) -0.19028(6) 0.66766(5) 0.0296(2) Uani d . 1 1 . .
S S6 0.096528(15) -0.02819(6) 0.58405(3) 0.02065(18) Uani d . 1 1 . .
S S7 0.006768(15) 0.29659(5) 0.39929(3) 0.02045(18) Uani d . 1 1 . .
S S8 0.003233(14) 0.24066(6) 0.59578(4) 0.02188(18) Uani d . 1 1 . .
S S9 0.080508(16) 0.46451(6) 0.55160(5) 0.0333(2) Uani d . 1 1 . .
O O1 0.18039(4) 0.03189(16) 0.74039(10) 0.0236(5) Uani d D 1 1 . .
H H1H 0.1871(6) 0.045(3) 0.7758(8) 0.028 Uiso d D 1 1 . .
O O2 0.13540(6) 0.1364(2) 0.61225(12) 0.0461(8) Uani d DU 1 1 . .
H H2H 0.1246(7) 0.092(2) 0.603(2) 0.055 Uiso d D 1 1 . .
O O3 0.16946(5) -0.1075(2) 0.84349(12) 0.0370(6) Uani d D 1 1 . .
H H3H 0.1774(7) -0.0586(19) 0.8590(18) 0.044 Uiso d D 1 1 . .
O O4 0.12225(4) 0.00417(15) 0.71407(10) 0.0217(5) Uani d D 1 1 . .
H H4H 0.1176(7) -0.011(3) 0.6775(7) 0.026 Uiso d D 1 1 . .
O O5 -0.02057(4) 0.50926(16) 0.44412(10) 0.0249(5) Uani d D 1 1 . .
H H5H -0.0350(4) 0.524(3) 0.4563(17) 0.030 Uiso d D 1 1 . .
O O6 -0.04877(5) 0.3723(2) 0.52179(17) 0.0579(10) Uani d D 1 1 . .
H H6H -0.0579(8) 0.419(3) 0.507(2) 0.069 Uiso d D 1 1 . .
N N1 0.16117(5) 0.33550(18) 0.81289(12) 0.0213(6) Uani d . 1 1 . .
N N2 0.12621(5) 0.40998(19) 0.78991(13) 0.0249(6) Uani d . 1 1 . .
N N3 0.18681(5) 0.23358(19) 0.88655(12) 0.0214(6) Uani d . 1 1 . .
N N4 0.20125(6) 0.1630(2) 0.96687(13) 0.0331(7) Uani d . 1 1 . .
N N5 0.20450(5) 0.28371(19) 0.79455(12) 0.0215(6) Uani d . 1 1 . .
N N6 0.23137(5) 0.30349(19) 0.73207(13) 0.0244(6) Uani d . 1 1 . .
N N7 0.10094(5) -0.25058(18) 0.65458(11) 0.0182(5) Uani d . 1 1 . .
N N8 0.07268(5) -0.27678(18) 0.71298(12) 0.0191(5) Uani d . 1 1 . .
N N9 0.12113(5) -0.19102(18) 0.56666(11) 0.0181(5) Uani d . 1 1 . .
N N10 0.11210(5) -0.1090(2) 0.48723(12) 0.0249(6) Uani d . 1 1 . .
N N11 0.14476(5) -0.29872(17) 0.63937(11) 0.0166(5) Uani d . 1 1 . .
N N12 0.17964(5) -0.37635(18) 0.65559(13) 0.0229(6) Uani d . 1 1 . .
N N13 0.03671(5) 0.19283(18) 0.47848(11) 0.0185(5) Uani d . 1 1 A .
N N14 0.01243(5) 0.11051(18) 0.41580(12) 0.0199(6) Uani d . 1 1 . .
N N15 0.05297(5) 0.24649(19) 0.57973(11) 0.0192(6) Uani d . 1 1 A .
N N16 0.04596(5) 0.22392(19) 0.67025(12) 0.0204(6) Uani d . 1 1 . .
N N17 0.07382(5) 0.29975(19) 0.49191(12) 0.0215(6) Uani d . 1 1 A .
N N18 0.10854(6) 0.3716(3) 0.47902(16) 0.0405(8) Uani d . 1 1 . .
C C1 0.13614(6) 0.3246(2) 0.80175(14) 0.0201(7) Uani d . 1 1 . .
C C2 0.16667(6) 0.4287(2) 0.80656(17) 0.0291(8) Uani d . 1 1 . .
H H2 0.1829 0.4553 0.8112 0.035 Uiso calc R 1 1 . .
C C3 0.14528(7) 0.4747(2) 0.79282(17) 0.0306(8) Uani d . 1 1 . .
H H3 0.1435 0.5394 0.7863 0.037 Uiso calc R 1 1 . .
C C4 0.09950(7) 0.4296(3) 0.77491(19) 0.0354(9) Uani d . 1 1 . .
H H4 0.0904 0.3690 0.7725 0.042 Uiso calc R 1 1 . .
C C5 0.08964(8) 0.4864(4) 0.8229(2) 0.0568(13) Uani d . 1 1 . .
H H5A 0.0939 0.4557 0.8607 0.085 Uiso calc R 1 1 . .
H H5B 0.0715 0.4918 0.8151 0.085 Uiso calc R 1 1 . .
H H5C 0.0972 0.5482 0.8239 0.085 Uiso calc R 1 1 . .
C C6 0.09488(9) 0.4756(3) 0.7160(2) 0.0508(12) Uani d . 1 1 . .
H H6A 0.1022 0.5379 0.7181 0.076 Uiso calc R 1 1 . .
H H6B 0.0769 0.4800 0.7045 0.076 Uiso calc R 1 1 . .
H H6C 0.1026 0.4389 0.6869 0.076 Uiso calc R 1 1 . .
C C7 0.19780(6) 0.1554(2) 0.90776(15) 0.0245(7) Uani d . 1 1 . .
C C8 0.18306(7) 0.2904(3) 0.93341(16) 0.0312(8) Uani d . 1 1 . .
H H8 0.1755 0.3499 0.9308 0.037 Uiso calc R 1 1 . .
C C9 0.19186(7) 0.2472(3) 0.98310(18) 0.0399(10) Uani d . 1 1 . .
H H9 0.1917 0.2699 1.0218 0.048 Uiso calc R 1 1 . .
C C10 0.21204(10) 0.0904(3) 1.00702(19) 0.0532(12) Uani d . 1 1 . .
H H10 0.2209 0.0451 0.9836 0.064 Uiso calc R 1 1 . .
C C11 0.19106(14) 0.0398(4) 1.0320(2) 0.086(2) Uani d . 1 1 . .
H H11A 0.1821 0.0829 1.0552 0.129 Uiso calc R 1 1 . .
H H11B 0.1980 -0.0110 1.0571 0.129 Uiso calc R 1 1 . .
H H11C 0.1795 0.0146 1.0000 0.129 Uiso calc R 1 1 . .
C C12 0.23120(10) 0.1318(4) 1.0536(2) 0.0641(15) Uani d . 1 1 . .
H H12A 0.2442 0.1637 1.0346 0.096 Uiso calc R 1 1 . .
H H12B 0.2388 0.0822 1.0787 0.096 Uiso calc R 1 1 . .
H H12C 0.2229 0.1761 1.0774 0.096 Uiso calc R 1 1 . .
C C13 0.20668(6) 0.2909(2) 0.73694(15) 0.0208(7) Uani d . 1 1 . .
C C14 0.22805(6) 0.2920(2) 0.82594(16) 0.0275(8) Uani d . 1 1 . .
H H14 0.2317 0.2895 0.8673 0.033 Uiso calc R 1 1 . .
C C15 0.24464(6) 0.3041(3) 0.78686(17) 0.0297(8) Uani d . 1 1 . .
H H15 0.2622 0.3117 0.7954 0.036 Uiso calc R 1 1 . .
C C16 0.24255(7) 0.3070(2) 0.67662(17) 0.0313(8) Uani d . 1 1 . .
H H16 0.2297 0.3303 0.6454 0.038 Uiso calc R 1 1 . .
C C17 0.26460(7) 0.3724(3) 0.6808(2) 0.0429(10) Uani d . 1 1 . .
H H17A 0.2596 0.4329 0.6950 0.064 Uiso calc R 1 1 . .
H H17B 0.2704 0.3797 0.6421 0.064 Uiso calc R 1 1 . .
H H17C 0.2782 0.3471 0.7081 0.064 Uiso calc R 1 1 . .
C C18 0.25007(11) 0.2105(3) 0.6603(3) 0.0650(16) Uani d . 1 1 . .
H H18A 0.2615 0.1844 0.6921 0.098 Uiso calc R 1 1 . .
H H18B 0.2584 0.2130 0.6244 0.098 Uiso calc R 1 1 . .
H H18C 0.2352 0.1713 0.6537 0.098 Uiso calc R 1 1 . .
C C19 0.09724(6) -0.2592(2) 0.71161(14) 0.0176(6) Uani d . 1 1 . .
C C20 0.07835(6) -0.2631(2) 0.62092(15) 0.0223(7) Uani d . 1 1 . .
H H20 0.0757 -0.2608 0.5794 0.027 Uiso calc R 1 1 . .
C C21 0.06075(6) -0.2792(2) 0.65671(15) 0.0236(7) Uani d . 1 1 . .
H H21 0.0435 -0.2900 0.6455 0.028 Uiso calc R 1 1 . .
C C22 0.06013(6) -0.2851(2) 0.76719(15) 0.0232(7) Uani d . 1 1 . .
H H22 0.0723 -0.3119 0.7986 0.028 Uiso calc R 1 1 . .
C C23 0.05247(8) -0.1899(3) 0.78686(18) 0.0368(9) Uani d . 1 1 . .
H H23A 0.0674 -0.1516 0.7963 0.055 Uiso calc R 1 1 . .
H H23B 0.0436 -0.1961 0.8217 0.055 Uiso calc R 1 1 . .
H H23C 0.0415 -0.1605 0.7554 0.055 Uiso calc R 1 1 . .
C C24 0.03786(7) -0.3500(3) 0.75752(17) 0.0315(8) Uani d . 1 1 . .
H H24A 0.0248 -0.3214 0.7303 0.047 Uiso calc R 1 1 . .
H H24B 0.0313 -0.3618 0.7950 0.047 Uiso calc R 1 1 . .
H H24C 0.0431 -0.4086 0.7411 0.047 Uiso calc R 1 1 . .
C C25 0.11054(6) -0.1109(2) 0.54590(14) 0.0191(6) Uani d . 1 1 . .
C C26 0.12926(7) -0.2389(2) 0.51994(15) 0.0270(8) Uani d . 1 1 . .
H H26 0.1373 -0.2975 0.5222 0.032 Uiso calc R 1 1 . .
C C27 0.12392(7) -0.1889(3) 0.47134(16) 0.0328(9) Uani d . 1 1 . .
H H27 0.1275 -0.2050 0.4331 0.039 Uiso calc R 1 1 . .
C C28 0.10260(7) -0.0347(3) 0.44673(15) 0.0309(8) Uani d . 1 1 . .
H H28 0.0962 0.0165 0.4704 0.037 Uiso calc R 1 1 . .
C C29 0.12352(8) 0.0038(3) 0.41494(18) 0.0424(10) Uani d . 1 1 . .
H H29A 0.1370 0.0262 0.4436 0.064 Uiso calc R 1 1 . .
H H29B 0.1172 0.0551 0.3896 0.064 Uiso calc R 1 1 . .
H H29C 0.1299 -0.0451 0.3911 0.064 Uiso calc R 1 1 . .
C C30 0.08114(7) -0.0701(3) 0.40491(17) 0.0380(9) Uani d . 1 1 . .
H H30A 0.0871 -0.1190 0.3804 0.057 Uiso calc R 1 1 . .
H H30B 0.0742 -0.0192 0.3800 0.057 Uiso calc R 1 1 . .
H H30C 0.0682 -0.0952 0.4272 0.057 Uiso calc R 1 1 . .
C C31 0.16971(6) -0.2897(2) 0.65381(14) 0.0193(6) Uani d . 1 1 . .
C C32 0.13929(6) -0.3925(2) 0.63324(16) 0.0253(7) Uani d . 1 1 . .
H H32 0.1231 -0.4183 0.6238 0.030 Uiso calc R 1 1 . .
C C33 0.16060(6) -0.4404(2) 0.64291(18) 0.0300(8) Uani d . 1 1 . .
H H33 0.1624 -0.5058 0.6414 0.036 Uiso calc R 1 1 . .
C C34 0.20626(6) -0.3980(2) 0.66726(17) 0.0293(8) Uani d . 1 1 . .
H H34 0.2156 -0.3382 0.6724 0.035 Uiso calc R 1 1 . .
C C35 0.21142(8) -0.4528(3) 0.72346(19) 0.0390(9) Uani d . 1 1 . .
H H35A 0.2049 -0.4191 0.7555 0.059 Uiso calc R 1 1 . .
H H35B 0.2295 -0.4613 0.7326 0.059 Uiso calc R 1 1 . .
H H35C 0.2033 -0.5134 0.7187 0.059 Uiso calc R 1 1 . .
C C36 0.21515(8) -0.4483(3) 0.6152(2) 0.0454(11) Uani d . 1 1 . .
H H36A 0.2069 -0.5087 0.6106 0.068 Uiso calc R 1 1 . .
H H36B 0.2333 -0.4570 0.6218 0.068 Uiso calc R 1 1 . .
H H36C 0.2110 -0.4114 0.5797 0.068 Uiso calc R 1 1 . .
C C37 0.20082(7) 0.0378(2) 0.70579(17) 0.0317(8) Uani d . 1 1 . .
H H37A 0.1944 0.0415 0.6643 0.048 Uiso calc R 1 1 . .
H H37B 0.2114 -0.0173 0.7124 0.048 Uiso calc R 1 1 . .
H H37C 0.2107 0.0932 0.7169 0.048 Uiso calc R 1 1 . .
C C38 0.15046(19) 0.1276(7) 0.5693(4) 0.053(2) Uani d PU 0.610(7) 1 A 1
H H38A 0.1416 0.1487 0.5322 0.079 Uiso calc PR 0.610(7) 1 A 1
H H38B 0.1552 0.0625 0.5658 0.079 Uiso calc PR 0.610(7) 1 A 1
H H38C 0.1655 0.1652 0.5788 0.079 Uiso calc PR 0.610(7) 1 A 1
C C39 0.17199(10) -0.1850(4) 0.8813(2) 0.0555(13) Uani d . 1 1 . .
H H39A 0.1623 -0.2369 0.8632 0.083 Uiso calc R 1 1 . .
H H39B 0.1658 -0.1691 0.9186 0.083 Uiso calc R 1 1 . .
H H39C 0.1896 -0.2026 0.8883 0.083 Uiso calc R 1 1 . .
C C40 0.10041(7) -0.0013(3) 0.74322(17) 0.0313(8) Uani d . 1 1 A .
H H40A 0.0973 -0.0660 0.7529 0.047 Uiso calc R 1 1 . .
H H40B 0.0862 0.0230 0.7176 0.047 Uiso calc R 1 1 . .
H H40C 0.1027 0.0354 0.7793 0.047 Uiso calc R 1 1 . .
C C41 0.01892(6) 0.1985(2) 0.43198(13) 0.0172(6) Uani d . 1 1 . .
C C42 0.04098(6) 0.0995(2) 0.49111(15) 0.0253(7) Uani d . 1 1 . .
H H42 0.0525 0.0757 0.5217 0.030 Uiso calc R 1 1 . .
C C43 0.02606(7) 0.0485(2) 0.45270(16) 0.0282(8) Uani d . 1 1 . .
H H43 0.0251 -0.0172 0.4512 0.034 Uiso calc R 1 1 . .
C C44 -0.00651(6) 0.0857(2) 0.36765(15) 0.0245(7) Uani d . 1 1 . .
H H44 -0.0098 0.1415 0.3422 0.029 Uiso calc R 1 1 . .
C C45 -0.03054(7) 0.0588(4) 0.3911(2) 0.0472(11) Uani d . 1 1 . .
H H45A -0.0279 0.0023 0.4145 0.071 Uiso calc R 1 1 . .
H H45B -0.0434 0.0476 0.3583 0.071 Uiso calc R 1 1 . .
H H45C -0.0359 0.1090 0.4155 0.071 Uiso calc R 1 1 . .
C C46 0.00328(8) 0.0093(3) 0.33104(17) 0.0363(9) Uani d . 1 1 . .
H H46A 0.0189 0.0293 0.3170 0.054 Uiso calc R 1 1 . .
H H46B -0.0090 -0.0041 0.2975 0.054 Uiso calc R 1 1 . .
H H46C 0.0063 -0.0465 0.3550 0.054 Uiso calc R 1 1 . .
C C47 0.03468(6) 0.2376(2) 0.61534(14) 0.0193(6) Uani d . 1 1 . .
C C48 0.07576(6) 0.2380(2) 0.61332(15) 0.0236(7) Uani d . 1 1 . .
H H48 0.0917 0.2416 0.5992 0.028 Uiso calc R 1 1 . .
C C49 0.07165(6) 0.2237(2) 0.66922(15) 0.0242(7) Uani d . 1 1 . .
H H49 0.0839 0.2151 0.7017 0.029 Uiso calc R 1 1 . .
C C50 0.03318(6) 0.2207(2) 0.72386(14) 0.0227(7) Uani d . 1 1 . .
H H50 0.0156 0.2006 0.7126 0.027 Uiso calc R 1 1 . .
C C51 0.04539(7) 0.1508(3) 0.76748(16) 0.0334(9) Uani d . 1 1 . .
H H51A 0.0462 0.0904 0.7484 0.050 Uiso calc R 1 1 . .
H H51B 0.0355 0.1454 0.8007 0.050 Uiso calc R 1 1 . .
H H51C 0.0623 0.1717 0.7815 0.050 Uiso calc R 1 1 . .
C C52 0.03261(7) 0.3161(3) 0.75117(17) 0.0336(8) Uani d . 1 1 . .
H H52A 0.0497 0.3375 0.7623 0.050 Uiso calc R 1 1 . .
H H52B 0.0237 0.3132 0.7860 0.050 Uiso calc R 1 1 . .
H H52C 0.0241 0.3594 0.7229 0.050 Uiso calc R 1 1 . .
C C53 0.08760(6) 0.3766(2) 0.50695(16) 0.0279(8) Uani d . 1 1 A .
C C54 0.08620(7) 0.2474(3) 0.45327(17) 0.0384(9) Uani d . 1 1 . .
H H54 0.0806 0.1906 0.4355 0.046 Uiso calc R 1 1 A .
C C55 0.10743(8) 0.2918(4) 0.4458(2) 0.0523(12) Uani d . 1 1 A .
H H55 0.1196 0.2718 0.4217 0.063 Uiso calc R 1 1 . .
C C56 0.1302(3) 0.433(2) 0.4900(8) 0.073(2) Uani d PDU 0.610(7) 1 A 1
H H56 0.1254 0.4954 0.5029 0.088 Uiso calc PR 0.610(7) 1 A 1
C C57 0.14832(19) 0.3861(9) 0.5360(5) 0.088(2) Uani d PDU 0.610(7) 1 A 1
H H57A 0.1402 0.3768 0.5717 0.132 Uiso calc PR 0.610(7) 1 A 1
H H57B 0.1631 0.4254 0.5448 0.132 Uiso calc PR 0.610(7) 1 A 1
H H57C 0.1534 0.3260 0.5214 0.132 Uiso calc PR 0.610(7) 1 A 1
C C58 0.1433(2) 0.4376(10) 0.4341(5) 0.103(3) Uani d PDU 0.610(7) 1 A 1
H H58A 0.1309 0.4519 0.4008 0.154 Uiso calc PR 0.610(7) 1 A 1
H H58B 0.1511 0.3779 0.4276 0.154 Uiso calc PR 0.610(7) 1 A 1
H H58C 0.1560 0.4862 0.4383 0.154 Uiso calc PR 0.610(7) 1 A 1
C C59 -0.02109(9) 0.5098(3) 0.38195(17) 0.0438(11) Uani d . 1 1 . .
H H59A -0.0043 0.4966 0.3712 0.066 Uiso calc R 1 1 . .
H H59B -0.0265 0.5708 0.3668 0.066 Uiso calc R 1 1 . .
H H59C -0.0328 0.4624 0.3651 0.066 Uiso calc R 1 1 . .
C C60 -0.06069(10) 0.3165(5) 0.5595(3) 0.090(2) Uani d . 1 1 . .
H H60A -0.0505 0.2613 0.5695 0.136 Uiso calc R 1 1 . .
H H60B -0.0770 0.2977 0.5402 0.136 Uiso calc R 1 1 . .
H H60C -0.0629 0.3511 0.5952 0.136 Uiso calc R 1 1 . .
B B1 0.18014(6) 0.2553(3) 0.82089(17) 0.0202(7) Uani d . 1 1 . .
H H1A 0.1729(7) 0.195(2) 0.7989(16) 0.024 Uiso d . 1 1 . .
B B2 0.12567(6) -0.2185(2) 0.63272(16) 0.0171(7) Uani d . 1 1 . .
H H2A 0.1326(6) -0.162(2) 0.6559(16) 0.020 Uiso d . 1 1 . .
B B3 0.04837(7) 0.2746(3) 0.51395(16) 0.0198(7) Uani d . 1 1 . .
H H3A 0.0362(7) 0.334(2) 0.5100(16) 0.024 Uiso d . 1 1 . .
C C58A 0.1297(3) 0.5171(15) 0.4498(9) 0.103(3) Uani d PDU 0.390(7) 1 A 2
H H58D 0.1354 0.4940 0.4134 0.154 Uiso calc PR 0.390(7) 1 A 2
H H58E 0.1408 0.5666 0.4658 0.154 Uiso calc PR 0.390(7) 1 A 2
H H58F 0.1127 0.5412 0.4418 0.154 Uiso calc PR 0.390(7) 1 A 2
C C56A 0.1300(5) 0.438(3) 0.4944(15) 0.073(2) Uani d PDU 0.390(7) 1 A 2
H H56A 0.1270 0.4666 0.5325 0.088 Uiso calc PR 0.390(7) 1 A 2
C C57A 0.1557(3) 0.3932(14) 0.5041(9) 0.088(2) Uani d PDU 0.390(7) 1 A 2
H H57D 0.1563 0.3508 0.5375 0.132 Uiso calc PR 0.390(7) 1 A 2
H H57E 0.1683 0.4415 0.5120 0.132 Uiso calc PR 0.390(7) 1 A 2
H H57F 0.1589 0.3586 0.4690 0.132 Uiso calc PR 0.390(7) 1 A 2
C C38A 0.1444(3) 0.1780(11) 0.5662(7) 0.053(2) Uani d PU 0.390(7) 1 A 2
H H38D 0.1578 0.2206 0.5804 0.079 Uiso calc PR 0.390(7) 1 A 2
H H38E 0.1309 0.2126 0.5437 0.079 Uiso calc PR 0.390(7) 1 A 2
H H38F 0.1508 0.1309 0.5411 0.079 Uiso calc PR 0.390(7) 1 A 2
O O1S 0.28456(11) 0.1665(5) 0.5312(2) 0.0462(14) Uani d PU 0.50 1 B 1
C C2S 0.28112(18) 0.0764(7) 0.5271(4) 0.055(2) Uani d PU 0.50 1 B 1
H H2S1 0.2928 0.0494 0.5014 0.066 Uiso calc PR 0.50 1 B 1
H H2S2 0.2639 0.0631 0.5099 0.066 Uiso calc PR 0.50 1 B 1
C C1S 0.2858(2) 0.0322(7) 0.5897(5) 0.061(3) Uani d PU 0.50 1 B 1
H H1S1 0.3017 0.0548 0.6095 0.091 Uiso calc PR 0.50 1 B 1
H H1S2 0.2864 -0.0354 0.5862 0.091 Uiso calc PR 0.50 1 B 1
H H1S3 0.2722 0.0495 0.6126 0.091 Uiso calc PR 0.50 1 B 1
C C3S 0.2809(2) 0.2076(8) 0.4786(4) 0.075(3) Uani d PDU 0.50 1 B 1
H H3S1 0.2634 0.1971 0.4616 0.090 Uiso calc PR 0.50 1 B 1
H H3S2 0.2920 0.1789 0.4521 0.090 Uiso calc PR 0.50 1 B 1
C C4S 0.2859(2) 0.3106(8) 0.4820(6) 0.088(4) Uani d PDU 0.50 1 B 1
H H4S1 0.2726 0.3415 0.5004 0.133 Uiso calc PR 0.50 1 B 1
H H4S2 0.2865 0.3353 0.4424 0.133 Uiso calc PR 0.50 1 B 1
H H4S3 0.3019 0.3219 0.5053 0.133 Uiso calc PR 0.50 1 B 1
C C5S 0.2586(12) 0.1552(17) 0.505(3) 0.12(2) Uiso d PD 0.13 1 C -2
H H5S1 0.2546 0.1239 0.4670 0.173 Uiso calc PR 0.13 1 C -2
H H5S2 0.2503 0.1232 0.5349 0.173 Uiso calc PR 0.13 1 C -2
H H5S3 0.2767 0.1544 0.5154 0.173 Uiso calc PR 0.13 1 C -2
O O2S 0.2500 0.2500 0.5000 0.049(4) Uiso d SPD 0.25 2 C 2
H H2S 0.2408 0.2570 0.4683 0.059 Uiso calc PR 0.13 1 C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
O2 Na1 O4 . . 83.38(10)
O2 Na1 O1 . . 110.42(11)
O4 Na1 O1 . . 80.69(8)
O2 Na1 S1 . . 128.15(10)
O4 Na1 S1 . . 89.31(7)
O1 Na1 S1 . . 118.87(7)
O2 Na1 S2 . . 84.88(8)
O4 Na1 S2 . . 163.52(8)
O1 Na1 S2 . . 92.66(7)
S1 Na1 S2 . . 107.05(5)
O2 Na1 Na2 . . 100.02(9)
O4 Na1 Na2 . . 40.04(6)
O1 Na1 Na2 . . 40.69(6)
S1 Na1 Na2 . . 106.56(4)
S2 Na1 Na2 . . 132.05(5)
O2 Na1 H1A . . 154.7(9)
O4 Na1 H1A . . 120.6(9)
O1 Na1 H1A . . 69.5(8)
S1 Na1 H1A . . 64.9(8)
S2 Na1 H1A . . 69.9(9)
Na2 Na1 H1A . . 95.2(8)
O3 Na2 O4 . . 117.44(11)
O3 Na2 O1 . . 85.13(10)
O4 Na2 O1 . . 80.67(9)
O3 Na2 S5 . . 116.26(9)
O4 Na2 S5 . . 123.00(7)
O1 Na2 S5 . . 86.17(7)
O3 Na2 S4 . . 88.39(8)
O4 Na2 S4 . . 94.20(7)
O1 Na2 S4 . . 168.70(8)
S5 Na2 S4 . . 105.01(5)
O3 Na2 Na1 . . 103.07(8)
O4 Na2 Na1 . . 40.20(6)
O1 Na2 Na1 . . 40.51(6)
S5 Na2 Na1 . . 109.57(5)
S4 Na2 Na1 . . 133.22(5)
O3 Na2 H2A . . 157.7(8)
O4 Na2 H2A . . 71.7(8)
O1 Na2 H2A . . 117.0(8)
S5 Na2 H2A . . 65.9(8)
S4 Na2 H2A . . 70.2(8)
Na1 Na2 H2A . . 96.3(8)
O6 Na3 O5 . . 84.17(10)
O6 Na3 O5 . 5_566 119.84(13)
O5 Na3 O5 . 5_566 82.91(9)
O6 Na3 S7 . . 119.05(12)
O5 Na3 S7 . . 85.65(7)
O5 Na3 S7 5_566 . 118.12(8)
O6 Na3 S8 . . 88.49(9)
O5 Na3 S8 . . 167.84(8)
O5 Na3 S8 5_566 . 92.42(7)
S7 Na3 S8 . . 106.42(5)
O6 Na3 Na3 . 5_566 105.46(10)
O5 Na3 Na3 . 5_566 41.75(6)
O5 Na3 Na3 5_566 5_566 41.15(6)
S7 Na3 Na3 . 5_566 105.42(6)
S8 Na3 Na3 . 5_566 132.58(6)
O6 Na3 H3A . . 158.9(8)
O5 Na3 H3A . . 117.0(9)
O5 Na3 H3A 5_566 . 66.5(8)
S7 Na3 H3A . . 65.8(8)
S8 Na3 H3A . . 70.7(8)
Na3 Na3 H3A 5_566 . 91.9(8)
C1 S1 Na1 . . 91.59(11)
C13 S2 Na1 . . 106.66(11)
C19 S4 Na2 . . 107.25(11)
C31 S5 Na2 . . 98.09(11)
C41 S7 Na3 . . 95.31(11)
C47 S8 Na3 . . 108.86(11)
C37 O1 Na1 . . 113.4(2)
C37 O1 Na2 . . 123.6(2)
Na1 O1 Na2 . . 98.79(9)
C37 O1 H1H . . 104(3)
Na1 O1 H1H . . 109(3)
Na2 O1 H1H . . 108(3)
C38 O2 Na1 . . 127.2(5)
C38A O2 Na1 . . 132.2(7)
C38 O2 H2H . . 101(3)
C38A O2 H2H . . 115(3)
Na1 O2 H2H . . 112(3)
C39 O3 Na2 . . 127.2(3)
C39 O3 H3H . . 112(3)
Na2 O3 H3H . . 120(3)
C40 O4 Na2 . . 115.4(2)
C40 O4 Na1 . . 123.1(2)
Na2 O4 Na1 . . 99.77(9)
C40 O4 H4H . . 106(2)
Na2 O4 H4H . . 104(2)
Na1 O4 H4H . . 107(2)
C59 O5 Na3 . . 123.6(2)
C59 O5 Na3 . 5_566 115.1(2)
Na3 O5 Na3 . 5_566 97.09(9)
C59 O5 H5H . . 113(3)
Na3 O5 H5H . . 102(3)
Na3 O5 H5H 5_566 . 102(3)
C60 O6 Na3 . . 130.3(3)
C60 O6 H6H . . 114(4)
Na3 O6 H6H . . 115(4)
C1 N1 C2 . . 108.2(3)
C1 N1 B1 . . 124.7(3)
C2 N1 B1 . . 126.4(3)
C1 N2 C3 . . 109.1(3)
C1 N2 C4 . . 125.1(3)
C3 N2 C4 . . 125.7(3)
C7 N3 C8 . . 108.2(3)
C7 N3 B1 . . 124.9(3)
C8 N3 B1 . . 126.9(3)
C7 N4 C9 . . 109.1(3)
C7 N4 C10 . . 124.9(3)
C9 N4 C10 . . 126.0(3)
C13 N5 C14 . . 109.3(3)
C13 N5 B1 . . 124.7(3)
C14 N5 B1 . . 125.4(3)
C13 N6 C15 . . 109.9(3)
C13 N6 C16 . . 125.0(3)
C15 N6 C16 . . 124.8(3)
C19 N7 C20 . . 108.4(3)
C19 N7 B2 . . 124.5(3)
C20 N7 B2 . . 126.6(3)
C19 N8 C21 . . 109.9(3)
C19 N8 C22 . . 124.8(3)
C21 N8 C22 . . 125.1(3)
C25 N9 C26 . . 108.0(3)
C25 N9 B2 . . 125.1(3)
C26 N9 B2 . . 126.6(3)
C25 N10 C27 . . 108.9(3)
C25 N10 C28 . . 125.9(3)
C27 N10 C28 . . 125.2(3)
C31 N11 C32 . . 108.2(3)
C31 N11 B2 . . 125.7(3)
C32 N11 B2 . . 126.0(3)
C31 N12 C33 . . 109.1(3)
C31 N12 C34 . . 125.2(3)
C33 N12 C34 . . 125.7(3)
C41 N13 C42 . . 108.0(3)
C41 N13 B3 . . 125.9(3)
C42 N13 B3 . . 125.9(3)
C41 N14 C43 . . 109.5(3)
C41 N14 C44 . . 124.9(3)
C43 N14 C44 . . 125.6(3)
C47 N15 C48 . . 108.3(3)
C47 N15 B3 . . 124.1(3)
C48 N15 B3 . . 127.0(3)
C47 N16 C49 . . 109.4(3)
C47 N16 C50 . . 125.4(3)
C49 N16 C50 . . 124.9(3)
C53 N17 C54 . . 108.6(3)
C53 N17 B3 . . 125.7(3)
C54 N17 B3 . . 125.6(3)
C53 N18 C55 . . 108.5(3)
C53 N18 C56 . . 125.1(9)
C55 N18 C56 . . 125.7(9)
C53 N18 C56A . . 120.7(13)
C55 N18 C56A . . 129.9(13)
N1 C1 N2 . . 107.2(3)
N1 C1 S1 . . 126.7(2)
N2 C1 S1 . . 126.1(2)
C3 C2 N1 . . 108.5(3)
C3 C2 H2 . . 125.8
N1 C2 H2 . . 125.8
C2 C3 N2 . . 107.0(3)
C2 C3 H3 . . 126.5
N2 C3 H3 . . 126.5
N2 C4 C6 . . 111.0(3)
N2 C4 C5 . . 110.2(3)
C6 C4 C5 . . 112.3(4)
N2 C4 H4 . . 107.7
C6 C4 H4 . . 107.7
C5 C4 H4 . . 107.7
C4 C5 H5A . . 109.5
C4 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C4 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
C4 C6 H6A . . 109.5
C4 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C4 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
N3 C7 N4 . . 107.7(3)
N3 C7 S3 . . 128.2(3)
N4 C7 S3 . . 124.1(3)
C9 C8 N3 . . 108.5(3)
C9 C8 H8 . . 125.7
N3 C8 H8 . . 125.7
C8 C9 N4 . . 106.5(3)
C8 C9 H9 . . 126.7
N4 C9 H9 . . 126.7
N4 C10 C11 . . 108.8(4)
N4 C10 C12 . . 110.6(4)
C11 C10 C12 . . 113.6(4)
N4 C10 H10 . . 107.9
C11 C10 H10 . . 107.9
C12 C10 H10 . . 107.9
C10 C11 H11A . . 109.5
C10 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C10 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
C10 C12 H12A . . 109.5
C10 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C10 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
N5 C13 N6 . . 106.4(3)
N5 C13 S2 . . 127.5(2)
N6 C13 S2 . . 126.1(3)
C15 C14 N5 . . 107.4(3)
C15 C14 H14 . . 126.3
N5 C14 H14 . . 126.3
C14 C15 N6 . . 107.0(3)
C14 C15 H15 . . 126.5
N6 C15 H15 . . 126.5
N6 C16 C18 . . 109.3(3)
N6 C16 C17 . . 111.1(3)
C18 C16 C17 . . 111.2(4)
N6 C16 H16 . . 108.4
C18 C16 H16 . . 108.4
C17 C16 H16 . . 108.4
C16 C17 H17A . . 109.5
C16 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C16 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
C16 C18 H18A . . 109.5
C16 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
C16 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
N8 C19 N7 . . 106.7(3)
N8 C19 S4 . . 126.4(2)
N7 C19 S4 . . 126.9(2)
C21 C20 N7 . . 108.6(3)
C21 C20 H20 . . 125.7
N7 C20 H20 . . 125.7
C20 C21 N8 . . 106.4(3)
C20 C21 H21 . . 126.8
N8 C21 H21 . . 126.8
N8 C22 C23 . . 109.9(3)
N8 C22 C24 . . 110.6(3)
C23 C22 C24 . . 111.5(3)
N8 C22 H22 . . 108.3
C23 C22 H22 . . 108.3
C24 C22 H22 . . 108.3
C22 C23 H23A . . 109.5
C22 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
C22 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
C22 C24 H24A . . 109.5
C22 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C22 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
N9 C25 N10 . . 107.3(3)
N9 C25 S6 . . 127.6(2)
N10 C25 S6 . . 125.0(2)
C27 C26 N9 . . 108.7(3)
C27 C26 H26 . . 125.7
N9 C26 H26 . . 125.7
C26 C27 N10 . . 107.1(3)
C26 C27 H27 . . 126.5
N10 C27 H27 . . 126.5
N10 C28 C30 . . 110.1(3)
N10 C28 C29 . . 110.2(3)
C30 C28 C29 . . 112.1(3)
N10 C28 H28 . . 108.1
C30 C28 H28 . . 108.1
C29 C28 H28 . . 108.1
C28 C29 H29A . . 109.5
C28 C29 H29B . . 109.5
H29A C29 H29B . . 109.5
C28 C29 H29C . . 109.5
H29A C29 H29C . . 109.5
H29B C29 H29C . . 109.5
C28 C30 H30A . . 109.5
C28 C30 H30B . . 109.5
H30A C30 H30B . . 109.5
C28 C30 H30C . . 109.5
H30A C30 H30C . . 109.5
H30B C30 H30C . . 109.5
N11 C31 N12 . . 107.2(3)
N11 C31 S5 . . 127.6(2)
N12 C31 S5 . . 125.2(2)
C33 C32 N11 . . 108.5(3)
C33 C32 H32 . . 125.7
N11 C32 H32 . . 125.7
C32 C33 N12 . . 107.0(3)
C32 C33 H33 . . 126.5
N12 C33 H33 . . 126.5
N12 C34 C35 . . 110.7(3)
N12 C34 C36 . . 110.1(3)
C35 C34 C36 . . 112.2(3)
N12 C34 H34 . . 107.9
C35 C34 H34 . . 107.9
C36 C34 H34 . . 107.9
C34 C35 H35A . . 109.5
C34 C35 H35B . . 109.5
H35A C35 H35B . . 109.5
C34 C35 H35C . . 109.5
H35A C35 H35C . . 109.5
H35B C35 H35C . . 109.5
C34 C36 H36A . . 109.5
C34 C36 H36B . . 109.5
H36A C36 H36B . . 109.5
C34 C36 H36C . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
O1 C37 H37A . . 109.5
O1 C37 H37B . . 109.5
H37A C37 H37B . . 109.5
O1 C37 H37C . . 109.5
H37A C37 H37C . . 109.5
H37B C37 H37C . . 109.5
O2 C38 H38A . . 109.5
O2 C38 H38B . . 109.5
O2 C38 H38C . . 109.5
O3 C39 H39A . . 109.5
O3 C39 H39B . . 109.5
H39A C39 H39B . . 109.5
O3 C39 H39C . . 109.5
H39A C39 H39C . . 109.5
H39B C39 H39C . . 109.5
O4 C40 H40A . . 109.5
O4 C40 H40B . . 109.5
H40A C40 H40B . . 109.5
O4 C40 H40C . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
N13 C41 N14 . . 107.3(3)
N13 C41 S7 . . 127.1(2)
N14 C41 S7 . . 125.6(2)
C43 C42 N13 . . 108.6(3)
C43 C42 H42 . . 125.7
N13 C42 H42 . . 125.7
C42 C43 N14 . . 106.6(3)
C42 C43 H43 . . 126.7
N14 C43 H43 . . 126.7
N14 C44 C45 . . 110.4(3)
N14 C44 C46 . . 109.9(3)
C45 C44 C46 . . 112.0(3)
N14 C44 H44 . . 108.1
C45 C44 H44 . . 108.1
C46 C44 H44 . . 108.1
C44 C45 H45A . . 109.5
C44 C45 H45B . . 109.5
H45A C45 H45B . . 109.5
C44 C45 H45C . . 109.5
H45A C45 H45C . . 109.5
H45B C45 H45C . . 109.5
C44 C46 H46A . . 109.5
C44 C46 H46B . . 109.5
H46A C46 H46B . . 109.5
C44 C46 H46C . . 109.5
H46A C46 H46C . . 109.5
H46B C46 H46C . . 109.5
N16 C47 N15 . . 107.2(3)
N16 C47 S8 . . 125.5(2)
N15 C47 S8 . . 127.3(2)
C49 C48 N15 . . 108.6(3)
C49 C48 H48 . . 125.7
N15 C48 H48 . . 125.7
C48 C49 N16 . . 106.6(3)
C48 C49 H49 . . 126.7
N16 C49 H49 . . 126.7
N16 C50 C52 . . 110.4(3)
N16 C50 C51 . . 111.3(3)
C52 C50 C51 . . 110.9(3)
N16 C50 H50 . . 108.0
C52 C50 H50 . . 108.0
C51 C50 H50 . . 108.0
C50 C51 H51A . . 109.5
C50 C51 H51B . . 109.5
H51A C51 H51B . . 109.5
C50 C51 H51C . . 109.5
H51A C51 H51C . . 109.5
H51B C51 H51C . . 109.5
C50 C52 H52A . . 109.5
C50 C52 H52B . . 109.5
H52A C52 H52B . . 109.5
C50 C52 H52C . . 109.5
H52A C52 H52C . . 109.5
H52B C52 H52C . . 109.5
N17 C53 N18 . . 107.1(3)
N17 C53 S9 . . 127.6(3)
N18 C53 S9 . . 125.3(3)
C55 C54 N17 . . 107.3(4)
C55 C54 H54 . . 126.3
N17 C54 H54 . . 126.3
C54 C55 N18 . . 108.4(4)
C54 C55 H55 . . 125.8
N18 C55 H55 . . 125.8
N18 C56 C57 . . 107.2(14)
N18 C56 C58 . . 108.4(18)
C57 C56 C58 . . 106.8(11)
N18 C56 H56 . . 111.4
C57 C56 H56 . . 111.4
C58 C56 H56 . . 111.4
O5 C59 H59A . . 109.5
O5 C59 H59B . . 109.5
H59A C59 H59B . . 109.5
O5 C59 H59C . . 109.5
H59A C59 H59C . . 109.5
H59B C59 H59C . . 109.5
O6 C60 H60A . . 109.5
O6 C60 H60B . . 109.5
H60A C60 H60B . . 109.5
O6 C60 H60C . . 109.5
H60A C60 H60C . . 109.5
H60B C60 H60C . . 109.5
N1 B1 N3 . . 110.5(3)
N1 B1 N5 . . 109.3(3)
N3 B1 N5 . . 108.4(3)
N1 B1 H1A . . 111(2)
N3 B1 H1A . . 110(2)
N5 B1 H1A . . 108.3(19)
N7 B2 N11 . . 109.4(3)
N7 B2 N9 . . 110.0(2)
N11 B2 N9 . . 108.6(2)
N7 B2 H2A . . 110.5(19)
N11 B2 H2A . . 110.3(19)
N9 B2 H2A . . 108(2)
N13 B3 N17 . . 109.4(3)
N13 B3 N15 . . 109.1(3)
N17 B3 N15 . . 108.9(3)
N13 B3 H3A . . 111.1(19)
N17 B3 H3A . . 109.7(19)
N15 B3 H3A . . 108.6(19)
C56A C58A H58D . . 109.5
C56A C58A H58E . . 109.5
H58D C58A H58E . . 109.5
C56A C58A H58F . . 109.5
H58D C58A H58F . . 109.5
H58E C58A H58F . . 109.5
N18 C56A C57A . . 116(3)
N18 C56A C58A . . 111(2)
C57A C56A C58A . . 111(2)
N18 C56A H56A . . 106.2
C57A C56A H56A . . 106.2
C58A C56A H56A . . 106.2
C56A C57A H57D . . 109.5
C56A C57A H57E . . 109.5
H57D C57A H57E . . 109.5
C56A C57A H57F . . 109.5
H57D C57A H57F . . 109.5
H57E C57A H57F . . 109.5
O2 C38A H38D . . 109.5
O2 C38A H38E . . 109.5
H38D C38A H38E . . 109.5
O2 C38A H38F . . 109.5
H38D C38A H38F . . 109.5
H38E C38A H38F . . 109.5
C2S O1S C3S . . 111.6(8)
O1S C2S C1S . . 109.3(7)
O1S C2S H2S1 . . 109.8
C1S C2S H2S1 . . 109.8
O1S C2S H2S2 . . 109.8
C1S C2S H2S2 . . 109.8
H2S1 C2S H2S2 . . 108.3
O1S C3S C4S . . 112.4(9)
O1S C3S H3S1 . . 109.1
C4S C3S H3S1 . . 109.1
O1S C3S H3S2 . . 109.1
C4S C3S H3S2 . . 109.1
H3S1 C3S H3S2 . . 107.9
O2S C5S H5S1 . . 109.5
O2S C5S H5S2 . . 109.5
H5S1 C5S H5S2 . . 109.5
O2S C5S H5S3 . . 109.5
H5S1 C5S H5S3 . . 109.5
H5S2 C5S H5S3 . . 109.5
C5S O2S H2S . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Na1 O2 . 2.319(3)
Na1 O4 . 2.430(3)
Na1 O1 . 2.439(3)
Na1 S1 . 2.9180(15)
Na1 S2 . 2.9827(15)
Na1 Na2 . 3.7101(18)
Na1 H1A . 2.41(4)
Na2 O3 . 2.298(3)
Na2 O4 . 2.422(3)
Na2 O1 . 2.448(3)
Na2 S5 . 2.8706(16)
Na2 S4 . 2.9344(15)
Na2 H2A . 2.40(4)
Na3 O6 . 2.302(3)
Na3 O5 . 2.415(3)
Na3 O5 5_566 2.444(3)
Na3 S7 . 2.8656(16)
Na3 S8 . 2.8935(15)
Na3 Na3 5_566 3.641(3)
Na3 H3A . 2.43(4)
S1 C1 . 1.705(3)
S2 C13 . 1.696(3)
S3 C7 . 1.709(3)
S4 C19 . 1.707(3)
S5 C31 . 1.698(3)
S6 C25 . 1.706(3)
S7 C41 . 1.701(3)
S8 C47 . 1.706(3)
S9 C53 . 1.701(4)
O1 C37 . 1.429(4)
O1 H1H . 0.873(10)
O2 C38 . 1.350(9)
O2 C38A . 1.352(15)
O2 H2H . 0.879(10)
O3 C39 . 1.414(5)
O3 H3H . 0.879(10)
O4 C40 . 1.419(4)
O4 H4H . 0.877(10)
O5 C59 . 1.426(5)
O5 Na3 5_566 2.444(3)
O5 H5H . 0.879(10)
O6 C60 . 1.390(6)
O6 H6H . 0.878(10)
N1 C1 . 1.355(4)
N1 C2 . 1.389(4)
N1 B1 . 1.543(4)
N2 C1 . 1.359(4)
N2 C3 . 1.385(4)
N2 C4 . 1.471(4)
N3 C7 . 1.341(4)
N3 C8 . 1.386(4)
N3 B1 . 1.545(5)
N4 C7 . 1.356(4)
N4 C9 . 1.383(5)
N4 C10 . 1.473(5)
N5 C13 . 1.346(4)
N5 C14 . 1.395(4)
N5 B1 . 1.560(4)
N6 C13 . 1.360(4)
N6 C15 . 1.379(5)
N6 C16 . 1.469(4)
N7 C19 . 1.353(4)
N7 C20 . 1.382(4)
N7 B2 . 1.546(4)
N8 C19 . 1.352(4)
N8 C21 . 1.381(4)
N8 C22 . 1.486(4)
N9 C25 . 1.353(4)
N9 C26 . 1.388(4)
N9 B2 . 1.562(4)
N10 C25 . 1.360(4)
N10 C27 . 1.386(4)
N10 C28 . 1.475(4)
N11 C31 . 1.356(4)
N11 C32 . 1.390(4)
N11 B2 . 1.546(4)
N12 C31 . 1.360(4)
N12 C33 . 1.388(4)
N12 C34 . 1.465(4)
N13 C41 . 1.358(4)
N13 C42 . 1.393(4)
N13 B3 . 1.531(5)
N14 C41 . 1.359(4)
N14 C43 . 1.388(4)
N14 C44 . 1.466(4)
N15 C47 . 1.354(4)
N15 C48 . 1.383(4)
N15 B3 . 1.559(4)
N16 C47 . 1.354(4)
N16 C49 . 1.388(4)
N16 C50 . 1.476(4)
N17 C53 . 1.359(5)
N17 C54 . 1.391(5)
N17 B3 . 1.556(4)
N18 C53 . 1.360(5)
N18 C55 . 1.380(6)
N18 C56 . 1.46(3)
N18 C56A . 1.51(5)
C2 C3 . 1.338(5)
C2 H2 . 0.9500
C3 H3 . 0.9500
C4 C6 . 1.505(6)
C4 C5 . 1.516(6)
C4 H4 . 1.0000
C5 H5A . 0.9800
C5 H5B . 0.9800
C5 H5C . 0.9800
C6 H6A . 0.9800
C6 H6B . 0.9800
C6 H6C . 0.9800
C8 C9 . 1.342(6)
C8 H8 . 0.9500
C9 H9 . 0.9500
C10 C11 . 1.512(8)
C10 C12 . 1.526(7)
C10 H10 . 1.0000
C11 H11A . 0.9800
C11 H11B . 0.9800
C11 H11C . 0.9800
C12 H12A . 0.9800
C12 H12B . 0.9800
C12 H12C . 0.9800
C14 C15 . 1.346(5)
C14 H14 . 0.9500
C15 H15 . 0.9500
C16 C18 . 1.511(6)
C16 C17 . 1.513(5)
C16 H16 . 1.0000
C17 H17A . 0.9800
C17 H17B . 0.9800
C17 H17C . 0.9800
C18 H18A . 0.9800
C18 H18B . 0.9800
C18 H18C . 0.9800
C20 C21 . 1.342(5)
C20 H20 . 0.9500
C21 H21 . 0.9500
C22 C23 . 1.518(5)
C22 C24 . 1.520(5)
C22 H22 . 1.0000
C23 H23A . 0.9800
C23 H23B . 0.9800
C23 H23C . 0.9800
C24 H24A . 0.9800
C24 H24B . 0.9800
C24 H24C . 0.9800
C26 C27 . 1.335(5)
C26 H26 . 0.9500
C27 H27 . 0.9500
C28 C30 . 1.511(5)
C28 C29 . 1.514(6)
C28 H28 . 1.0000
C29 H29A . 0.9800
C29 H29B . 0.9800
C29 H29C . 0.9800
C30 H30A . 0.9800
C30 H30B . 0.9800
C30 H30C . 0.9800
C32 C33 . 1.338(5)
C32 H32 . 0.9500
C33 H33 . 0.9500
C34 C35 . 1.514(5)
C34 C36 . 1.520(6)
C34 H34 . 1.0000
C35 H35A . 0.9800
C35 H35B . 0.9800
C35 H35C . 0.9800
C36 H36A . 0.9800
C36 H36B . 0.9800
C36 H36C . 0.9800
C37 H37A . 0.9800
C37 H37B . 0.9800
C37 H37C . 0.9800
C38 H38A . 0.9800
C38 H38B . 0.9800
C38 H38C . 0.9800
C39 H39A . 0.9800
C39 H39B . 0.9800
C39 H39C . 0.9800
C40 H40A . 0.9800
C40 H40B . 0.9800
C40 H40C . 0.9800
C42 C43 . 1.347(5)
C42 H42 . 0.9500
C43 H43 . 0.9500
C44 C45 . 1.507(5)
C44 C46 . 1.516(5)
C44 H44 . 1.0000
C45 H45A . 0.9800
C45 H45B . 0.9800
C45 H45C . 0.9800
C46 H46A . 0.9800
C46 H46B . 0.9800
C46 H46C . 0.9800
C48 C49 . 1.343(5)
C48 H48 . 0.9500
C49 H49 . 0.9500
C50 C52 . 1.516(5)
C50 C51 . 1.520(5)
C50 H50 . 1.0000
C51 H51A . 0.9800
C51 H51B . 0.9800
C51 H51C . 0.9800
C52 H52A . 0.9800
C52 H52B . 0.9800
C52 H52C . 0.9800
C54 C55 . 1.339(6)
C54 H54 . 0.9500
C55 H55 . 0.9500
C56 C57 . 1.514(9)
C56 C58 . 1.530(10)
C56 H56 . 1.0000
C57 H57A . 0.9800
C57 H57B . 0.9800
C57 H57C . 0.9800
C58 H58A . 0.9800
C58 H58B . 0.9800
C58 H58C . 0.9800
C59 H59A . 0.9800
C59 H59B . 0.9800
C59 H59C . 0.9800
C60 H60A . 0.9800
C60 H60B . 0.9800
C60 H60C . 0.9800
B1 H1A . 1.06(4)
B2 H2A . 1.03(4)
B3 H3A . 1.08(4)
C58A C56A . 1.538(10)
C58A H58D . 0.9800
C58A H58E . 0.9800
C58A H58F . 0.9800
C56A C57A . 1.518(10)
C56A H56A . 1.0000
C57A H57D . 0.9800
C57A H57E . 0.9800
C57A H57F . 0.9800
C38A H38D . 0.9800
C38A H38E . 0.9800
C38A H38F . 0.9800
O1S C2S . 1.316(11)
O1S C3S . 1.342(11)
C2S C1S . 1.569(15)
C2S H2S1 . 0.9900
C2S H2S2 . 0.9900
C1S H1S1 . 0.9800
C1S H1S2 . 0.9800
C1S H1S3 . 0.9800
C3S C4S . 1.512(9)
C3S H3S1 . 0.9900
C3S H3S2 . 0.9900
C4S H4S1 . 0.9800
C4S H4S2 . 0.9800
C4S H4S3 . 0.9800
C5S O2S . 1.445(10)
C5S H5S1 . 0.9800
C5S H5S2 . 0.9800
C5S H5S3 . 0.9800
O2S H2S . 0.8400
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
O2 Na1 Na2 O3 . . 175.81(11)
O4 Na1 Na2 O3 . . -117.27(12)
O1 Na1 Na2 O3 . . 66.06(12)
S1 Na1 Na2 O3 . . -49.20(9)
S2 Na1 Na2 O3 . . 83.67(10)
O2 Na1 Na2 O4 . . -66.92(12)
O1 Na1 Na2 O4 . . -176.67(13)
S1 Na1 Na2 O4 . . 68.07(9)
S2 Na1 Na2 O4 . . -159.06(11)
O2 Na1 Na2 O1 . . 109.75(12)
O4 Na1 Na2 O1 . . 176.67(13)
S1 Na1 Na2 O1 . . -115.26(10)
S2 Na1 Na2 O1 . . 17.61(10)
O2 Na1 Na2 S5 . . 51.43(10)
O4 Na1 Na2 S5 . . 118.35(10)
O1 Na1 Na2 S5 . . -58.32(9)
S1 Na1 Na2 S5 . . -173.58(4)
S2 Na1 Na2 S5 . . -40.71(8)
O2 Na1 Na2 S4 . . -83.91(11)
O4 Na1 Na2 S4 . . -16.99(10)
O1 Na1 Na2 S4 . . 166.34(12)
S1 Na1 Na2 S4 . . 51.08(8)
S2 Na1 Na2 S4 . . -176.05(6)
O2 Na1 S1 C1 . . -96.91(15)
O4 Na1 S1 C1 . . -177.94(13)
O1 Na1 S1 C1 . . 103.10(13)
S2 Na1 S1 C1 . . 0.12(12)
Na2 Na1 S1 C1 . . 145.42(12)
O2 Na1 S2 C13 . . -157.47(14)
O4 Na1 S2 C13 . . -112.7(3)
O1 Na1 S2 C13 . . -47.20(13)
S1 Na1 S2 C13 . . 74.12(12)
Na2 Na1 S2 C13 . . -58.59(13)
O3 Na2 S4 C19 . . 164.89(13)
O4 Na2 S4 C19 . . 47.49(13)
O1 Na2 S4 C19 . . 109.9(4)
S5 Na2 S4 C19 . . -78.32(12)
Na1 Na2 S4 C19 . . 58.39(13)
O3 Na2 S5 C31 . . 105.38(14)
O4 Na2 S5 C31 . . -95.69(14)
O1 Na2 S5 C31 . . -171.97(13)
S4 Na2 S5 C31 . . 9.65(12)
Na1 Na2 S5 C31 . . -138.32(12)
O6 Na3 S7 C41 . . -102.25(15)
O5 Na3 S7 C41 . . 176.89(12)
O5 Na3 S7 C41 5_566 . 97.32(13)
S8 Na3 S7 C41 . . -4.65(12)
Na3 Na3 S7 C41 5_566 . 139.74(12)
O6 Na3 S8 C47 . . -164.76(16)
O5 Na3 S8 C47 . . -112.0(4)
O5 Na3 S8 C47 5_566 . -44.95(14)
S7 Na3 S8 C47 . . 75.33(13)
Na3 Na3 S8 C47 5_566 . -55.01(15)
O2 Na1 O1 C37 . . 51.2(2)
O4 Na1 O1 C37 . . 130.5(2)
S1 Na1 O1 C37 . . -145.5(2)
S2 Na1 O1 C37 . . -34.4(2)
Na2 Na1 O1 C37 . . 132.6(2)
O2 Na1 O1 Na2 . . -81.47(11)
O4 Na1 O1 Na2 . . -2.17(9)
S1 Na1 O1 Na2 . . 81.84(9)
S2 Na1 O1 Na2 . . -167.00(7)
O3 Na2 O1 C37 . . 117.5(3)
O4 Na2 O1 C37 . . -123.7(3)
S5 Na2 O1 C37 . . 0.7(3)
S4 Na2 O1 C37 . . 172.7(4)
Na1 Na2 O1 C37 . . -125.8(3)
O3 Na2 O1 Na1 . . -116.68(11)
O4 Na2 O1 Na1 . . 2.18(9)
S5 Na2 O1 Na1 . . 126.52(8)
S4 Na2 O1 Na1 . . -61.5(4)
O4 Na1 O2 C38 . . -119.1(6)
O1 Na1 O2 C38 . . -41.6(6)
S1 Na1 O2 C38 . . 157.0(6)
S2 Na1 O2 C38 . . 49.3(6)
Na2 Na1 O2 C38 . . -82.5(6)
O4 Na1 O2 C38A . . -163.8(10)
O1 Na1 O2 C38A . . -86.3(10)
S1 Na1 O2 C38A . . 112.4(10)
S2 Na1 O2 C38A . . 4.7(10)
Na2 Na1 O2 C38A . . -127.2(10)
O4 Na2 O3 C39 . . 129.3(3)
O1 Na2 O3 C39 . . -153.8(3)
S5 Na2 O3 C39 . . -70.5(3)
S4 Na2 O3 C39 . . 35.4(3)
Na1 Na2 O3 C39 . . 169.6(3)
O3 Na2 O4 C40 . . -56.7(2)
O1 Na2 O4 C40 . . -136.2(2)
S5 Na2 O4 C40 . . 144.6(2)
S4 Na2 O4 C40 . . 33.6(2)
Na1 Na2 O4 C40 . . -134.1(2)
O3 Na2 O4 Na1 . . 77.31(12)
O1 Na2 O4 Na1 . . -2.19(9)
S5 Na2 O4 Na1 . . -81.39(10)
S4 Na2 O4 Na1 . . 167.67(7)
O2 Na1 O4 C40 . . -116.6(3)
O1 Na1 O4 C40 . . 131.3(3)
S1 Na1 O4 C40 . . 11.9(2)
S2 Na1 O4 C40 . . -161.5(3)
Na2 Na1 O4 C40 . . 129.1(3)
O2 Na1 O4 Na2 . . 114.22(12)
O1 Na1 O4 Na2 . . 2.20(9)
S1 Na1 O4 Na2 . . -117.22(8)
S2 Na1 O4 Na2 . . 69.3(3)
O6 Na3 O5 C59 . . -112.3(3)
O5 Na3 O5 C59 5_566 . 126.5(3)
S7 Na3 O5 C59 . . 7.5(3)
S8 Na3 O5 C59 . . -165.5(4)
Na3 Na3 O5 C59 5_566 . 126.5(3)
O6 Na3 O5 Na3 . 5_566 121.12(13)
O5 Na3 O5 Na3 5_566 5_566 0.0
S7 Na3 O5 Na3 . 5_566 -119.06(8)
S8 Na3 O5 Na3 . 5_566 67.9(4)
O5 Na3 O6 C60 . . -174.4(6)
O5 Na3 O6 C60 5_566 . -96.0(6)
S7 Na3 O6 C60 . . 103.9(6)
S8 Na3 O6 C60 . . -4.1(6)
Na3 Na3 O6 C60 5_566 . -138.1(6)
C2 N1 C1 N2 . . -1.2(4)
B1 N1 C1 N2 . . -172.0(3)
C2 N1 C1 S1 . . 179.2(3)
B1 N1 C1 S1 . . 8.5(5)
C3 N2 C1 N1 . . 0.9(4)
C4 N2 C1 N1 . . 179.4(3)
C3 N2 C1 S1 . . -179.6(3)
C4 N2 C1 S1 . . -1.1(5)
Na1 S1 C1 N1 . . -59.5(3)
Na1 S1 C1 N2 . . 121.1(3)
C1 N1 C2 C3 . . 1.1(4)
B1 N1 C2 C3 . . 171.7(3)
N1 C2 C3 N2 . . -0.6(4)
C1 N2 C3 C2 . . -0.2(4)
C4 N2 C3 C2 . . -178.7(4)
C1 N2 C4 C6 . . -121.4(4)
C3 N2 C4 C6 . . 56.9(5)
C1 N2 C4 C5 . . 113.6(4)
C3 N2 C4 C5 . . -68.1(5)
C8 N3 C7 N4 . . -0.7(4)
B1 N3 C7 N4 . . 178.3(3)
C8 N3 C7 S3 . . -177.2(3)
B1 N3 C7 S3 . . 1.8(5)
C9 N4 C7 N3 . . 0.9(4)
C10 N4 C7 N3 . . 177.8(4)
C9 N4 C7 S3 . . 177.5(3)
C10 N4 C7 S3 . . -5.5(5)
C7 N3 C8 C9 . . 0.3(4)
B1 N3 C8 C9 . . -178.7(3)
N3 C8 C9 N4 . . 0.3(4)
C7 N4 C9 C8 . . -0.7(4)
C10 N4 C9 C8 . . -177.6(4)
C7 N4 C10 C11 . . -99.8(5)
C9 N4 C10 C11 . . 76.6(5)
C7 N4 C10 C12 . . 134.9(4)
C9 N4 C10 C12 . . -48.7(6)
C14 N5 C13 N6 . . 0.1(4)
B1 N5 C13 N6 . . -171.2(3)
C14 N5 C13 S2 . . -179.0(3)
B1 N5 C13 S2 . . 9.7(5)
C15 N6 C13 N5 . . 0.0(4)
C16 N6 C13 N5 . . 174.7(3)
C15 N6 C13 S2 . . 179.1(2)
C16 N6 C13 S2 . . -6.2(5)
Na1 S2 C13 N5 . . -38.6(3)
Na1 S2 C13 N6 . . 142.5(3)
C13 N5 C14 C15 . . -0.1(4)
B1 N5 C14 C15 . . 171.1(3)
N5 C14 C15 N6 . . 0.1(4)
C13 N6 C15 C14 . . -0.1(4)
C16 N6 C15 C14 . . -174.7(3)
C13 N6 C16 C18 . . -89.9(5)
C15 N6 C16 C18 . . 83.9(5)
C13 N6 C16 C17 . . 147.0(3)
C15 N6 C16 C17 . . -39.2(5)
C21 N8 C19 N7 . . -0.2(3)
C22 N8 C19 N7 . . -175.8(3)
C21 N8 C19 S4 . . -178.3(2)
C22 N8 C19 S4 . . 6.1(4)
C20 N7 C19 N8 . . 0.0(3)
B2 N7 C19 N8 . . 172.2(3)
C20 N7 C19 S4 . . 178.1(2)
B2 N7 C19 S4 . . -9.7(4)
Na2 S4 C19 N8 . . -143.8(2)
Na2 S4 C19 N7 . . 38.5(3)
C19 N7 C20 C21 . . 0.1(4)
B2 N7 C20 C21 . . -171.8(3)
N7 C20 C21 N8 . . -0.2(4)
C19 N8 C21 C20 . . 0.2(4)
C22 N8 C21 C20 . . 175.9(3)
C19 N8 C22 C23 . . 85.6(4)
C21 N8 C22 C23 . . -89.4(4)
C19 N8 C22 C24 . . -150.9(3)
C21 N8 C22 C24 . . 34.1(4)
C26 N9 C25 N10 . . -0.1(4)
B2 N9 C25 N10 . . 174.2(3)
C26 N9 C25 S6 . . 177.5(3)
B2 N9 C25 S6 . . -8.3(4)
C27 N10 C25 N9 . . -0.2(4)
C28 N10 C25 N9 . . 179.2(3)
C27 N10 C25 S6 . . -177.9(3)
C28 N10 C25 S6 . . 1.6(5)
C25 N9 C26 C27 . . 0.4(4)
B2 N9 C26 C27 . . -173.8(3)
N9 C26 C27 N10 . . -0.5(4)
C25 N10 C27 C26 . . 0.5(4)
C28 N10 C27 C26 . . -179.0(3)
C25 N10 C28 C30 . . -112.9(4)
C27 N10 C28 C30 . . 66.4(5)
C25 N10 C28 C29 . . 122.9(4)
C27 N10 C28 C29 . . -57.7(5)
C32 N11 C31 N12 . . 1.1(4)
B2 N11 C31 N12 . . 179.4(3)
C32 N11 C31 S5 . . -178.7(3)
B2 N11 C31 S5 . . -0.4(5)
C33 N12 C31 N11 . . -0.9(4)
C34 N12 C31 N11 . . 177.4(3)
C33 N12 C31 S5 . . 178.9(3)
C34 N12 C31 S5 . . -2.8(5)
Na2 S5 C31 N11 . . 47.4(3)
Na2 S5 C31 N12 . . -132.3(3)
C31 N11 C32 C33 . . -0.9(4)
B2 N11 C32 C33 . . -179.2(3)
N11 C32 C33 N12 . . 0.4(4)
C31 N12 C33 C32 . . 0.3(4)
C34 N12 C33 C32 . . -178.0(3)
C31 N12 C34 C35 . . 116.2(4)
C33 N12 C34 C35 . . -65.8(5)
C31 N12 C34 C36 . . -119.1(4)
C33 N12 C34 C36 . . 58.9(5)
C42 N13 C41 N14 . . -0.4(3)
B3 N13 C41 N14 . . -175.7(3)
C42 N13 C41 S7 . . 179.6(2)
B3 N13 C41 S7 . . 4.3(5)
C43 N14 C41 N13 . . 0.5(3)
C44 N14 C41 N13 . . 179.2(3)
C43 N14 C41 S7 . . -179.5(3)
C44 N14 C41 S7 . . -0.9(4)
Na3 S7 C41 N13 . . -54.3(3)
Na3 S7 C41 N14 . . 125.8(3)
C41 N13 C42 C43 . . 0.2(4)
B3 N13 C42 C43 . . 175.4(3)
N13 C42 C43 N14 . . 0.1(4)
C41 N14 C43 C42 . . -0.4(4)
C44 N14 C43 C42 . . -179.0(3)
C41 N14 C44 C45 . . -101.3(4)
C43 N14 C44 C45 . . 77.2(4)
C41 N14 C44 C46 . . 134.7(3)
C43 N14 C44 C46 . . -46.9(4)
C49 N16 C47 N15 . . -0.3(4)
C50 N16 C47 N15 . . 173.1(3)
C49 N16 C47 S8 . . 178.6(2)
C50 N16 C47 S8 . . -8.0(5)
C48 N15 C47 N16 . . 0.1(4)
B3 N15 C47 N16 . . -172.5(3)
C48 N15 C47 S8 . . -178.8(2)
B3 N15 C47 S8 . . 8.6(5)
Na3 S8 C47 N16 . . 143.8(3)
Na3 S8 C47 N15 . . -37.5(3)
C47 N15 C48 C49 . . 0.2(4)
B3 N15 C48 C49 . . 172.5(3)
N15 C48 C49 N16 . . -0.4(4)
C47 N16 C49 C48 . . 0.4(4)
C50 N16 C49 C48 . . -173.0(3)
C47 N16 C50 C52 . . -91.7(4)
C49 N16 C50 C52 . . 80.6(4)
C47 N16 C50 C51 . . 144.6(3)
C49 N16 C50 C51 . . -43.0(4)
C54 N17 C53 N18 . . -1.1(4)
B3 N17 C53 N18 . . 179.2(3)
C54 N17 C53 S9 . . 178.3(3)
B3 N17 C53 S9 . . -1.4(5)
C55 N18 C53 N17 . . 1.0(4)
C56 N18 C53 N17 . . -169.9(7)
C56A N18 C53 N17 . . -169.2(8)
C55 N18 C53 S9 . . -178.5(3)
C56 N18 C53 S9 . . 10.6(8)
C56A N18 C53 S9 . . 11.3(9)
C53 N17 C54 C55 . . 0.8(4)
B3 N17 C54 C55 . . -179.4(3)
N17 C54 C55 N18 . . -0.2(5)
C53 N18 C55 C54 . . -0.5(5)
C56 N18 C55 C54 . . 170.4(7)
C56A N18 C55 C54 . . 168.6(10)
C53 N18 C56 C57 . . 92.0(14)
C55 N18 C56 C57 . . -77.4(14)
C56A N18 C56 C57 . . 84(13)
C53 N18 C56 C58 . . -153.1(9)
C55 N18 C56 C58 . . 37.5(13)
C56A N18 C56 C58 . . -161(14)
C1 N1 B1 N3 . . -96.2(4)
C2 N1 B1 N3 . . 94.7(4)
C1 N1 B1 N5 . . 144.5(3)
C2 N1 B1 N5 . . -24.6(4)
C7 N3 B1 N1 . . 163.3(3)
C8 N3 B1 N1 . . -17.9(4)
C7 N3 B1 N5 . . -76.9(4)
C8 N3 B1 N5 . . 101.9(4)
C13 N5 B1 N1 . . -72.3(4)
C14 N5 B1 N1 . . 117.9(3)
C13 N5 B1 N3 . . 167.2(3)
C14 N5 B1 N3 . . -2.6(4)
C19 N7 B2 N11 . . 76.2(4)
C20 N7 B2 N11 . . -113.0(3)
C19 N7 B2 N9 . . -164.6(3)
C20 N7 B2 N9 . . 6.2(4)
C31 N11 B2 N7 . . -144.4(3)
C32 N11 B2 N7 . . 33.6(4)
C31 N11 B2 N9 . . 95.5(3)
C32 N11 B2 N9 . . -86.4(4)
C25 N9 B2 N7 . . 77.1(4)
C26 N9 B2 N7 . . -109.7(3)
C25 N9 B2 N11 . . -163.2(3)
C26 N9 B2 N11 . . 9.9(4)
C41 N13 B3 N17 . . -98.1(3)
C42 N13 B3 N17 . . 87.5(4)
C41 N13 B3 N15 . . 142.9(3)
C42 N13 B3 N15 . . -31.5(4)
C53 N17 B3 N13 . . 169.6(3)
C54 N17 B3 N13 . . -10.0(4)
C53 N17 B3 N15 . . -71.2(4)
C54 N17 B3 N15 . . 109.1(4)
C47 N15 B3 N13 . . -73.8(4)
C48 N15 B3 N13 . . 115.0(3)
C47 N15 B3 N17 . . 166.9(3)
C48 N15 B3 N17 . . -4.3(4)
C53 N18 C56A C57A . . 132.4(19)
C55 N18 C56A C57A . . -36(2)
C56 N18 C56A C57A . . -55(13)
C53 N18 C56A C58A . . -100(2)
C55 N18 C56A C58A . . 92.0(19)
C56 N18 C56A C58A . . 73(13)
C3S O1S C2S C1S . . 179.7(8)
C2S O1S C3S C4S . . -177.4(9)
