#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/95/7239575.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_7239575
loop_
_publ_author_name
'Connell, Arthur'
'Holliman, Peter J.'
'Davies, Matthew L.'
'Gwenin, Christopher D.'
'Weiss, Sophie'
'Pitak, Mateusz B.'
'Horton, Peter N.'
'Coles, Simon J.'
'Cooke, Graeme'
_publ_section_title
;
 A study of dye anchoring points in half-squarylium dyes for
 dye-sensitized solar cells
;
_journal_issue                   11
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              4055
_journal_paper_doi               10.1039/C3TA15278B
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C34 H38 N3 Na O3.5'
_chemical_formula_weight         567.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.54(2)
_cell_angle_beta                 101.50(2)
_cell_angle_gamma                118.10(3)
_cell_formula_units_Z            4
_cell_length_a                   11.9454(11)
_cell_length_b                   12.4652(11)
_cell_length_c                   24.378(2)
_cell_measurement_reflns_used    14357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      1.9
_cell_volume                     3115.3(11)
_computing_cell_refinement
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_data_reduction
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  CrystalLogic
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_radiation_collimation    'Confocal mirrors'
_diffrn_radiation_monochromator  'double crystal silicon'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.2525
_diffrn_reflns_av_sigmaI/netI    0.2681
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22317
_diffrn_reflns_theta_full        24.21
_diffrn_reflns_theta_max         24.21
_diffrn_reflns_theta_min         2.90
_diffrn_source                   synchrotron
_diffrn_source_type              'DLS beamline I19'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.9958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.050(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         10395
_refine_ls_number_restraints     1005
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.3242
_refine_ls_R_factor_gt           0.1277
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3028
_refine_ls_wR_factor_ref         0.4276
_reflns_number_gt                2921
_reflns_number_total             10395
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ta15278b.txt
_cod_data_source_block           8salt
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2023-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C68 H76 N6 Na2 O7'
_cod_original_formula_weight         1135.33
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3115.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1468(9) 0.8633(10) -0.1486(4) 0.073(2) Uani 1 1 d U . .
C2 C 0.1128(11) 0.9418(10) -0.1774(4) 0.088(3) Uani 1 1 d U . .
H2 H 0.0242 0.9238 -0.1871 0.106 Uiso 1 1 calc R . .
C3 C 0.2071(11) 1.0461(11) -0.1922(4) 0.091(3) Uani 1 1 d U . .
H3 H 0.1838 1.1008 -0.2118 0.109 Uiso 1 1 calc R . .
C4 C 0.3394(11) 1.0726(10) -0.1782(4) 0.082(3) Uani 1 1 d U . .
C12 C 0.4386(12) 1.1833(11) -0.1926(5) 0.096(3) Uani 1 1 d U . .
H12 H 0.4164 1.2401 -0.2106 0.115 Uiso 1 1 calc R . .
C13 C 0.5649(12) 1.2060(11) -0.1800(5) 0.097(3) Uani 1 1 d U . .
H13 H 0.6307 1.2786 -0.1898 0.117 Uiso 1 1 calc R . .
C14 C 0.5973(11) 1.1243(10) -0.1533(4) 0.087(3) Uani 1 1 d U . .
H14 H 0.6862 1.1431 -0.1448 0.105 Uiso 1 1 calc R . .
C15 C 0.5091(9) 1.0188(9) -0.1384(4) 0.075(2) Uani 1 1 d U . .
H15 H 0.5354 0.9643 -0.1205 0.090 Uiso 1 1 calc R . .
C5 C 0.3739(10) 0.9903(9) -0.1504(4) 0.077(2) Uani 1 1 d U . .
C6 C 0.2745(9) 0.8836(9) -0.1367(4) 0.070(2) Uani 1 1 d U . .
C7 C 0.2790(8) 0.7744(9) -0.1102(4) 0.067(2) Uani 1 1 d U . .
C9 C 0.3637(9) 0.8066(9) -0.0515(4) 0.076(3) Uani 1 1 d U . .
H9A H 0.4553 0.8566 -0.0530 0.113 Uiso 1 1 calc R . .
H9B H 0.3518 0.7313 -0.0353 0.113 Uiso 1 1 calc R . .
H9C H 0.3394 0.8527 -0.0281 0.113 Uiso 1 1 calc R . .
C10 C 0.3105(9) 0.7065(9) -0.1532(4) 0.073(3) Uani 1 1 d U . .
H10A H 0.3996 0.7587 -0.1575 0.110 Uiso 1 1 calc R . .
H10B H 0.2489 0.6878 -0.1897 0.110 Uiso 1 1 calc R . .
H10C H 0.3030 0.6302 -0.1396 0.110 Uiso 1 1 calc R . .
C8 C 0.1318(8) 0.6925(9) -0.1092(4) 0.066(2) Uani 1 1 d U . .
C11 C 0.0736(8) 0.5832(9) -0.0913(4) 0.067(2) Uani 1 1 d U . .
H11 H -0.0170 0.5537 -0.0948 0.081 Uiso 1 1 calc R . .
C1S C 0.1156(7) 0.5001(9) -0.0680(3) 0.063(2) Uani 1 1 d U . .
C2S C 0.2343(8) 0.4859(9) -0.0549(4) 0.072(3) Uani 1 1 d U . .
C3S C 0.1581(8) 0.3717(9) -0.0322(4) 0.063(2) Uani 1 1 d U . .
C4S C 0.0435(7) 0.3867(8) -0.0485(4) 0.063(2) Uani 1 1 d U . .
C5S C -0.0880(8) 0.3148(9) -0.0462(4) 0.064(2) Uani 1 1 d U . .
C6S C -0.1791(8) 0.3593(9) -0.0584(4) 0.070(3) Uani 1 1 d U . .
C7S C -0.1324(8) 0.1972(10) -0.0266(4) 0.059(2) Uani 1 1 d U . .
C1A C -0.0758(9) 0.7032(10) -0.1382(4) 0.085(3) Uani 1 1 d U . .
H1A1 H -0.0951 0.7723 -0.1390 0.102 Uiso 1 1 calc R . .
H1A2 H -0.1036 0.6596 -0.1056 0.102 Uiso 1 1 calc R . .
C2A C -0.1524(12) 0.6150(12) -0.1930(6) 0.128(4) Uani 1 1 d U . .
H2A1 H -0.1057 0.6525 -0.2229 0.154 Uiso 1 1 calc R . .
H2A2 H -0.1470 0.5390 -0.1873 0.154 Uiso 1 1 calc R . .
C3A C -0.2825(15) 0.5812(16) -0.2141(7) 0.160(6) Uani 1 1 d U . .
H3A1 H -0.2907 0.6565 -0.2163 0.192 Uiso 1 1 calc R . .
H3A2 H -0.3324 0.5340 -0.1868 0.192 Uiso 1 1 calc R . .
C4A C -0.3468(19) 0.5035(15) -0.2731(7) 0.183(7) Uani 1 1 d U . .
H4A1 H -0.2960 0.5506 -0.3001 0.220 Uiso 1 1 calc R . .
H4A2 H -0.3386 0.4282 -0.2706 0.220 Uiso 1 1 calc R . .
C5A C -0.479(2) 0.4686(18) -0.2955(7) 0.188(7) Uani 1 1 d U . .
H5A1 H -0.4878 0.5435 -0.2996 0.226 Uiso 1 1 calc R . .
H5A2 H -0.5305 0.4230 -0.2683 0.226 Uiso 1 1 calc R . .
C6A C -0.536(2) 0.3920(18) -0.3506(8) 0.187(7) Uani 1 1 d U . .
H6A1 H -0.4816 0.4367 -0.3769 0.224 Uiso 1 1 calc R . .
H6A2 H -0.5293 0.3165 -0.3458 0.224 Uiso 1 1 calc R . .
C7A C -0.671(2) 0.356(2) -0.3774(8) 0.222(8) Uani 1 1 d U . .
H7A1 H -0.7264 0.3037 -0.3529 0.267 Uiso 1 1 calc R . .
H7A2 H -0.6799 0.4310 -0.3785 0.267 Uiso 1 1 calc R . .
C8A C -0.720(2) 0.293(2) -0.4323(9) 0.260(10) Uani 1 1 d U . .
H8A1 H -0.7207 0.2138 -0.4310 0.312 Uiso 1 1 calc R . .
H8A2 H -0.6612 0.3415 -0.4564 0.312 Uiso 1 1 calc R . .
C9A C -0.870(3) 0.267(3) -0.4619(12) 0.275(11) Uani 1 1 d U . .
H9A1 H -0.8746 0.3423 -0.4526 0.330 Uiso 1 1 calc R . .
H9A2 H -0.8807 0.2568 -0.5033 0.330 Uiso 1 1 calc R . .
C10A C -0.975(3) 0.171(3) -0.4492(10) 0.244(9) Uani 1 1 d U . .
H10D H -0.9675 0.1825 -0.4082 0.293 Uiso 1 1 calc R . .
H10E H -0.9702 0.0956 -0.4574 0.293 Uiso 1 1 calc R . .
C11A C -1.103(2) 0.153(3) -0.4788(11) 0.241(10) Uani 1 1 d U . .
H11A H -1.1090 0.2266 -0.4689 0.290 Uiso 1 1 calc R . .
H11B H -1.1079 0.1461 -0.5198 0.290 Uiso 1 1 calc R . .
C12A C -1.199(3) 0.062(3) -0.4694(17) 0.37(2) Uani 1 1 d U . .
H12A H -1.2757 0.0423 -0.4999 0.556 Uiso 1 1 calc R . .
H12B H -1.2154 0.0804 -0.4335 0.556 Uiso 1 1 calc R . .
H12C H -1.1828 -0.0078 -0.4675 0.556 Uiso 1 1 calc R . .
C101 C -0.1739(10) 0.3065(13) -0.3484(5) 0.118(4) Uani 1 1 d U A .
C102 C -0.2351(11) 0.3401(15) -0.3970(5) 0.145(6) Uani 1 1 d U . .
H102 H -0.3271 0.2995 -0.4110 0.174 Uiso 1 1 calc R . .
C103 C -0.1540(12) 0.4330(13) -0.4218(5) 0.125(5) Uani 1 1 d U . .
H103 H -0.1907 0.4566 -0.4545 0.151 Uiso 1 1 calc R . .
C104 C -0.0195(11) 0.4955(11) -0.4014(5) 0.098(3) Uani 1 1 d U . .
C112 C 0.0602(12) 0.5867(11) -0.4308(5) 0.112(4) Uani 1 1 d U . .
H112 H 0.0226 0.6062 -0.4647 0.134 Uiso 1 1 calc R . .
C113 C 0.1910(13) 0.6463(13) -0.4104(5) 0.128(5) Uani 1 1 d U . .
H113 H 0.2451 0.7058 -0.4309 0.154 Uiso 1 1 calc R . .
C114 C 0.2482(13) 0.6217(14) -0.3595(6) 0.139(5) Uani 1 1 d U . .
H114 H 0.3399 0.6677 -0.3450 0.167 Uiso 1 1 calc R . .
C115 C 0.1741(11) 0.5333(11) -0.3308(5) 0.106(4) Uani 1 1 d U . .
H115 H 0.2146 0.5175 -0.2965 0.127 Uiso 1 1 calc R . .
C105 C 0.0387(10) 0.4647(10) -0.3507(4) 0.087(3) Uani 1 1 d U . .
C106 C -0.0466(10) 0.3638(10) -0.3248(4) 0.084(3) Uani 1 1 d U . .
C107 C -0.0166(9) 0.3093(10) -0.2732(4) 0.076(2) Uani 1 1 d U . .
C110 C 0.0800(9) 0.2616(10) -0.2765(4) 0.082(3) Uani 1 1 d U . .
H11C H 0.0524 0.2113 -0.3128 0.123 Uiso 1 1 calc R . .
H11D H 0.0817 0.2120 -0.2457 0.123 Uiso 1 1 calc R . .
H11E H 0.1674 0.3311 -0.2732 0.123 Uiso 1 1 calc R . .
C109 C 0.0280(12) 0.3966(11) -0.2197(4) 0.100(3) Uani 1 1 d U . .
H10F H 0.1132 0.4671 -0.2191 0.150 Uiso 1 1 calc R . .
H10G H 0.0350 0.3540 -0.1867 0.150 Uiso 1 1 calc R . .
H10H H -0.0356 0.4250 -0.2189 0.150 Uiso 1 1 calc R . .
C108 C -0.1501(9) 0.2030(11) -0.2743(4) 0.097(3) Uani 1 1 d U A .
C111 C -0.1885(9) 0.1103(11) -0.2403(4) 0.097(4) Uani 1 1 d U . .
H111 H -0.2772 0.0489 -0.2526 0.117 Uiso 1 1 calc R . .
C21S C -0.1196(8) 0.0890(9) -0.1898(4) 0.070(2) Uani 1 1 d U . .
C22S C 0.0037(9) 0.1373(9) -0.1486(4) 0.066(2) Uani 1 1 d U . .
C23S C -0.0614(8) 0.0341(8) -0.1148(4) 0.062(2) Uani 1 1 d U . .
C24S C -0.1778(8) -0.0120(9) -0.1593(4) 0.069(2) Uani 1 1 d U . .
C25S C -0.2978(9) -0.1172(9) -0.1680(4) 0.075(2) Uani 1 1 d U . .
C26S C -0.3922(9) -0.1570(10) -0.2201(5) 0.083(3) Uani 1 1 d U . .
C27S C -0.3309(8) -0.1885(10) -0.1229(4) 0.073(3) Uani 1 1 d U . .
C1B C -0.3582(13) 0.0910(17) -0.3459(8) 0.113(7) Uani 0.473(10) 1 d PDU A 1
H1B1 H -0.3459 0.0190 -0.3381 0.136 Uiso 0.473(10) 1 calc PR A 1
H1B2 H -0.3774 0.0928 -0.3872 0.136 Uiso 0.473(10) 1 calc PR A 1
C2B C -0.4684(15) 0.086(3) -0.3215(12) 0.136(8) Uani 0.473(10) 1 d PDU A 1
H2B1 H -0.4674 0.1653 -0.3231 0.163 Uiso 0.473(10) 1 calc PR A 1
H2B2 H -0.4532 0.0719 -0.2814 0.163 Uiso 0.473(10) 1 calc PR A 1
C3B C -0.6035(14) -0.017(3) -0.3532(12) 0.125(8) Uani 0.473(10) 1 d PDU A 1
H3B1 H -0.6263 0.0010 -0.3921 0.150 Uiso 0.473(10) 1 calc PR A 1
H3B2 H -0.6048 -0.0967 -0.3549 0.150 Uiso 0.473(10) 1 calc PR A 1
C4B C -0.6997(17) -0.018(4) -0.3191(14) 0.194(11) Uani 0.473(10) 1 d PDU A 1
H4B1 H -0.6851 -0.0494 -0.2826 0.233 Uiso 0.473(10) 1 calc PR A 1
H4B2 H -0.6856 0.0657 -0.3114 0.233 Uiso 0.473(10) 1 calc PR A 1
C5B C -0.8397(17) -0.102(4) -0.3532(18) 0.222(11) Uani 0.473(10) 1 d PDU A 1
H5B1 H -0.8674 -0.1878 -0.3465 0.266 Uiso 0.473(10) 1 calc PR A 1
H5B2 H -0.8438 -0.0962 -0.3939 0.266 Uiso 0.473(10) 1 calc PR A 1
C6B C -0.931(2) -0.061(3) -0.3348(19) 0.225(11) Uani 0.473(10) 1 d PDU A 1
H6B1 H -0.9115 0.0212 -0.3461 0.270 Uiso 0.473(10) 1 calc PR A 1
H6B2 H -0.9193 -0.0560 -0.2933 0.270 Uiso 0.473(10) 1 calc PR A 1
C7B C -1.0723(19) -0.156(4) -0.3638(18) 0.218(10) Uani 0.473(10) 1 d PDU A 1
H7B1 H -1.0945 -0.1376 -0.4026 0.262 Uiso 0.473(10) 1 calc PR A 1
H7B2 H -1.0803 -0.2387 -0.3661 0.262 Uiso 0.473(10) 1 calc PR A 1
C8B C -1.168(2) -0.153(5) -0.3303(13) 0.230(11) Uani 0.473(10) 1 d PDU A 1
H8B1 H -1.1501 -0.0683 -0.3222 0.276 Uiso 0.473(10) 1 calc PR A 1
H8B2 H -1.1573 -0.1867 -0.2941 0.276 Uiso 0.473(10) 1 calc PR A 1
C9B C -1.307(2) -0.233(4) -0.3666(17) 0.222(11) Uani 0.473(10) 1 d PDU A 1
H9B1 H -1.3178 -0.3113 -0.3821 0.267 Uiso 0.473(10) 1 calc PR A 1
H9B2 H -1.3716 -0.2505 -0.3432 0.267 Uiso 0.473(10) 1 calc PR A 1
C10B C -1.331(2) -0.162(4) -0.4149(15) 0.217(12) Uani 0.473(10) 1 d PDU A 1
H10I H -1.2770 -0.1563 -0.4418 0.260 Uiso 0.473(10) 1 calc PR A 1
H10J H -1.3060 -0.0779 -0.3996 0.260 Uiso 0.473(10) 1 calc PR A 1
C11B C -1.477(2) -0.230(4) -0.4452(17) 0.221(13) Uani 0.473(10) 1 d PDU A 1
H11F H -1.5008 -0.3122 -0.4623 0.265 Uiso 0.473(10) 1 calc PR A 1
H11G H -1.5311 -0.2390 -0.4180 0.265 Uiso 0.473(10) 1 calc PR A 1
C12B C -1.498(4) -0.153(4) -0.4911(16) 0.25(2) Uani 0.473(10) 1 d PDU A 1
H12D H -1.5906 -0.1932 -0.5105 0.372 Uiso 0.473(10) 1 calc PR A 1
H12E H -1.4456 -0.1468 -0.5184 0.372 Uiso 0.473(10) 1 calc PR A 1
H12F H -1.4718 -0.0712 -0.4738 0.372 Uiso 0.473(10) 1 calc PR A 1
C1C C -0.3780(11) 0.1659(16) -0.3174(7) 0.082(5) Uani 0.527(10) 1 d PDU A 2
H1C1 H -0.4035 0.2288 -0.3289 0.099 Uiso 0.527(10) 1 calc PR A 2
H1C2 H -0.3967 0.1438 -0.2801 0.099 Uiso 0.527(10) 1 calc PR A 2
C2C C -0.4467(15) 0.0531(17) -0.3617(8) 0.108(6) Uani 0.527(10) 1 d PDU A 2
H2C1 H -0.4338 -0.0142 -0.3459 0.130 Uiso 0.527(10) 1 calc PR A 2
H2C2 H -0.4080 0.0731 -0.3950 0.130 Uiso 0.527(10) 1 calc PR A 2
C3C C -0.5933(15) 0.011(3) -0.3797(10) 0.152(10) Uani 0.527(10) 1 d PDU A 2
H3C1 H -0.6060 0.0807 -0.3924 0.183 Uiso 0.527(10) 1 calc PR A 2
H3C2 H -0.6342 -0.0546 -0.4118 0.183 Uiso 0.527(10) 1 calc PR A 2
C4C C -0.6595(18) -0.036(4) -0.3308(11) 0.170(10) Uani 0.527(10) 1 d PDU A 2
H4C1 H -0.6179 0.0277 -0.2980 0.204 Uiso 0.527(10) 1 calc PR A 2
H4C2 H -0.6521 -0.1091 -0.3192 0.204 Uiso 0.527(10) 1 calc PR A 2
C5C C -0.8052(19) -0.071(4) -0.3522(16) 0.221(11) Uani 0.527(10) 1 d PDU A 2
H5C1 H -0.8155 0.0030 -0.3486 0.266 Uiso 0.527(10) 1 calc PR A 2
H5C2 H -0.8360 -0.1053 -0.3924 0.266 Uiso 0.527(10) 1 calc PR A 2
C6C C -0.885(2) -0.166(4) -0.3167(15) 0.232(11) Uani 0.527(10) 1 d PDU A 2
H6C1 H -0.8667 -0.1253 -0.2784 0.278 Uiso 0.527(10) 1 calc PR A 2
H6C2 H -0.8588 -0.2299 -0.3133 0.278 Uiso 0.527(10) 1 calc PR A 2
C7C C -1.0322(19) -0.225(3) -0.3431(18) 0.238(11) Uani 0.527(10) 1 d PDU A 2
H7C1 H -1.0541 -0.2803 -0.3774 0.286 Uiso 0.527(10) 1 calc PR A 2
H7C2 H -1.0815 -0.2742 -0.3161 0.286 Uiso 0.527(10) 1 calc PR A 2
C8C C -1.073(2) -0.127(3) -0.3584(19) 0.238(10) Uani 0.527(10) 1 d PDU A 2
H8C1 H -1.0598 -0.1048 -0.3965 0.286 Uiso 0.527(10) 1 calc PR A 2
H8C2 H -1.0179 -0.0521 -0.3311 0.286 Uiso 0.527(10) 1 calc PR A 2
C9C C -1.217(2) -0.177(4) -0.3574(14) 0.224(10) Uani 0.527(10) 1 d PDU A 2
H9C1 H -1.2367 -0.2265 -0.3256 0.269 Uiso 0.527(10) 1 calc PR A 2
H9C2 H -1.2349 -0.1084 -0.3518 0.269 Uiso 0.527(10) 1 calc PR A 2
C10C C -1.305(2) -0.257(4) -0.4130(13) 0.199(11) Uani 0.527(10) 1 d PDU A 2
H10K H -1.2952 -0.3313 -0.4166 0.239 Uiso 0.527(10) 1 calc PR A 2
H10L H -1.2795 -0.2111 -0.4452 0.239 Uiso 0.527(10) 1 calc PR A 2
C11C C -1.449(2) -0.295(4) -0.4142(13) 0.212(11) Uani 0.527(10) 1 d PDU A 2
H11H H -1.4591 -0.2217 -0.4100 0.254 Uiso 0.527(10) 1 calc PR A 2
H11I H -1.4757 -0.3436 -0.3827 0.254 Uiso 0.527(10) 1 calc PR A 2
C12C C -1.534(3) -0.373(4) -0.4710(14) 0.27(2) Uani 0.527(10) 1 d PDU A 2
H12G H -1.6248 -0.3944 -0.4734 0.403 Uiso 0.527(10) 1 calc PR A 2
H12H H -1.5270 -0.4483 -0.4738 0.403 Uiso 0.527(10) 1 calc PR A 2
H12I H -1.5035 -0.3262 -0.5020 0.403 Uiso 0.527(10) 1 calc PR A 2
N1 N 0.0654(7) 0.7508(8) -0.1314(3) 0.075(2) Uani 1 1 d U . .
N1S N -0.2529(7) 0.3945(7) -0.0686(3) 0.079(2) Uani 1 1 d U . .
N2S N -0.1692(7) 0.1005(8) -0.0133(3) 0.074(2) Uani 1 1 d U . .
N101 N -0.2370(7) 0.2086(11) -0.3170(4) 0.141(4) Uani 1 1 d DU . .
N21S N -0.4694(9) -0.1930(10) -0.2622(4) 0.119(4) Uani 1 1 d U . .
N22S N -0.3573(6) -0.2410(7) -0.0847(4) 0.077(2) Uani 1 1 d U . .
O1S O 0.3489(5) 0.5422(6) -0.0572(3) 0.0757(18) Uani 1 1 d U . .
O2S O 0.1823(5) 0.2942(6) -0.0083(2) 0.0715(17) Uani 1 1 d U . .
O21S O 0.1164(5) 0.2243(6) -0.1412(2) 0.0741(18) Uani 1 1 d U . .
O22S O -0.0286(5) -0.0009(5) -0.0701(2) 0.0656(16) Uani 1 1 d U . .
O3H O 0.3524(7) 0.4160(9) -0.1640(3) 0.121(3) Uani 1 1 d . . .
O1H O 0.3013(5) 0.1813(6) -0.0592(2) 0.0751(18) Uani 1 1 d U . .
O2H O -0.4594(5) -0.5477(5) -0.0634(2) 0.0706(17) Uani 1 1 d U . .
Na1 Na 0.1593(3) 0.0940(3) 0.00244(14) 0.0713(11) Uani 1 1 d U . .
Na2 Na -0.4245(3) -0.3661(3) -0.01033(15) 0.0724(11) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0348 0.0240 '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
C2 C1 C6 121.4(10) . .
C2 C1 N1 128.7(9) . .
C6 C1 N1 109.8(7) . .
C3 C2 C1 119.8(10) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 120.1(9) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 120.1(10) . .
C5 C4 C12 119.8(10) . .
C3 C4 C12 120.1(9) . .
C13 C12 C4 119.4(10) . .
C13 C12 H12 120.3 . .
C4 C12 H12 120.3 . .
C12 C13 C14 120.3(11) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 123.3(10) . .
C15 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
C14 C15 C5 118.7(9) . .
C14 C15 H15 120.7 . .
C5 C15 H15 120.7 . .
C6 C5 C4 118.1(9) . .
C6 C5 C15 123.4(8) . .
C4 C5 C15 118.4(9) . .
C1 C6 C5 120.2(8) . .
C1 C6 C7 109.2(8) . .
C5 C6 C7 130.5(8) . .
C9 C7 C6 114.2(8) . .
C9 C7 C10 115.6(7) . .
C6 C7 C10 107.4(7) . .
C9 C7 C8 110.6(7) . .
C6 C7 C8 100.6(6) . .
C10 C7 C8 107.3(8) . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C11 C8 N1 122.3(8) . .
C11 C8 C7 129.3(7) . .
N1 C8 C7 108.4(8) . .
C8 C11 C1S 134.9(8) . .
C8 C11 H11 112.5 . .
C1S C11 H11 112.5 . .
C4S C1S C11 129.4(7) . .
C4S C1S C2S 90.6(6) . .
C11 C1S C2S 140.0(8) . .
O1S C2S C3S 132.9(7) . .
O1S C2S C1S 139.0(8) . .
C3S C2S C1S 87.9(6) . .
O2S C3S C4S 135.0(8) . .
O2S C3S C2S 135.2(7) . .
C4S C3S C2S 89.8(6) . .
C5S C4S C1S 134.7(7) . .
C5S C4S C3S 133.8(8) . .
C1S C4S C3S 91.6(6) . .
C4S C5S C6S 122.1(8) . .
C4S C5S C7S 120.6(7) . .
C6S C5S C7S 117.1(7) . .
N1S C6S C5S 179.5(12) . .
N2S C7S C5S 176.8(10) . .
N1 C1A C2A 110.6(9) . .
N1 C1A H1A1 109.5 . .
C2A C1A H1A1 109.5 . .
N1 C1A H1A2 109.5 . .
C2A C1A H1A2 109.5 . .
H1A1 C1A H1A2 108.1 . .
C3A C2A C1A 120.0(13) . .
C3A C2A H2A1 107.3 . .
C1A C2A H2A1 107.3 . .
C3A C2A H2A2 107.3 . .
C1A C2A H2A2 107.3 . .
H2A1 C2A H2A2 106.9 . .
C2A C3A C4A 116.0(16) . .
C2A C3A H3A1 108.3 . .
C4A C3A H3A1 108.3 . .
C2A C3A H3A2 108.3 . .
C4A C3A H3A2 108.3 . .
H3A1 C3A H3A2 107.4 . .
C5A C4A C3A 117.0(19) . .
C5A C4A H4A1 108.1 . .
C3A C4A H4A1 108.1 . .
C5A C4A H4A2 108.1 . .
C3A C4A H4A2 108.1 . .
H4A1 C4A H4A2 107.3 . .
C4A C5A C6A 115(2) . .
C4A C5A H5A1 108.6 . .
C6A C5A H5A1 108.6 . .
C4A C5A H5A2 108.6 . .
C6A C5A H5A2 108.6 . .
H5A1 C5A H5A2 107.6 . .
C7A C6A C5A 118(2) . .
C7A C6A H6A1 107.8 . .
C5A C6A H6A1 107.8 . .
C7A C6A H6A2 107.8 . .
C5A C6A H6A2 107.8 . .
H6A1 C6A H6A2 107.2 . .
C8A C7A C6A 118(2) . .
C8A C7A H7A1 107.9 . .
C6A C7A H7A1 107.9 . .
C8A C7A H7A2 107.9 . .
C6A C7A H7A2 107.9 . .
H7A1 C7A H7A2 107.2 . .
C7A C8A C9A 114(2) . .
C7A C8A H8A1 108.7 . .
C9A C8A H8A1 108.7 . .
C7A C8A H8A2 108.7 . .
C9A C8A H8A2 108.7 . .
H8A1 C8A H8A2 107.6 . .
C10A C9A C8A 120(3) . .
C10A C9A H9A1 107.3 . .
C8A C9A H9A1 107.3 . .
C10A C9A H9A2 107.3 . .
C8A C9A H9A2 107.3 . .
H9A1 C9A H9A2 106.9 . .
C9A C10A C11A 116(3) . .
C9A C10A H10D 108.2 . .
C11A C10A H10D 108.2 . .
C9A C10A H10E 108.2 . .
C11A C10A H10E 108.2 . .
H10D C10A H10E 107.4 . .
C12A C11A C10A 117(3) . .
C12A C11A H11A 108.1 . .
C10A C11A H11A 108.1 . .
C12A C11A H11B 108.1 . .
C10A C11A H11B 108.1 . .
H11A C11A H11B 107.3 . .
C11A C12A H12A 109.5 . .
C11A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C11A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C106 C101 N101 108.3(8) . .
C106 C101 C102 125.0(11) . .
N101 C101 C102 126.7(10) . .
C103 C102 C101 116.1(11) . .
C103 C102 H102 122.0 . .
C101 C102 H102 122.0 . .
C102 C103 C104 123.0(10) . .
C102 C103 H103 118.5 . .
C104 C103 H103 118.5 . .
C103 C104 C112 120.3(10) . .
C103 C104 C105 119.8(10) . .
C112 C104 C105 119.9(11) . .
C113 C112 C104 119.4(10) . .
C113 C112 H112 120.3 . .
C104 C112 H112 120.3 . .
C112 C113 C114 121.2(12) . .
C112 C113 H113 119.4 . .
C114 C113 H113 119.4 . .
C115 C114 C113 120.6(12) . .
C115 C114 H114 119.7 . .
C113 C114 H114 119.7 . .
C114 C115 C105 121.1(10) . .
C114 C115 H115 119.5 . .
C105 C115 H115 119.5 . .
C115 C105 C104 117.6(10) . .
C115 C105 C106 124.8(9) . .
C104 C105 C106 117.6(9) . .
C101 C106 C105 118.4(8) . .
C101 C106 C107 111.2(9) . .
C105 C106 C107 130.4(9) . .
C106 C107 C108 100.9(8) . .
C106 C107 C109 111.8(9) . .
C108 C107 C109 108.8(9) . .
C106 C107 C110 113.2(8) . .
C108 C107 C110 110.0(9) . .
C109 C107 C110 111.6(8) . .
C107 C110 H11C 109.5 . .
C107 C110 H11D 109.5 . .
H11C C110 H11D 109.5 . .
C107 C110 H11E 109.5 . .
H11C C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
C107 C109 H10F 109.5 . .
C107 C109 H10G 109.5 . .
H10F C109 H10G 109.5 . .
C107 C109 H10H 109.5 . .
H10F C109 H10H 109.5 . .
H10G C109 H10H 109.5 . .
N101 C108 C111 120.9(9) . .
N101 C108 C107 108.5(8) . .
C111 C108 C107 130.6(8) . .
C108 C111 C21S 132.1(9) . .
C108 C111 H111 114.0 . .
C21S C111 H111 114.0 . .
C24S C21S C111 124.0(8) . .
C24S C21S C22S 91.0(7) . .
C111 C21S C22S 144.9(9) . .
O21S C22S C21S 138.5(8) . .
O21S C22S C23S 133.1(8) . .
C21S C22S C23S 88.5(7) . .
O22S C23S C24S 135.3(8) . .
O22S C23S C22S 136.5(8) . .
C24S C23S C22S 88.1(7) . .
C25S C24S C21S 135.3(8) . .
C25S C24S C23S 132.4(8) . .
C21S C24S C23S 92.3(7) . .
C24S C25S C27S 119.4(8) . .
C24S C25S C26S 123.2(9) . .
C27S C25S C26S 117.5(8) . .
N21S C26S C25S 177.8(12) . .
N22S C27S C25S 176.3(11) . .
N22S C27S Na1 56.9(6) . 2
C25S C27S Na1 120.9(6) . 2
N101 C1B C2B 105.6(12) . .
N101 C1B H1B1 110.6 . .
C2B C1B H1B1 110.6 . .
N101 C1B H1B2 110.6 . .
C2B C1B H1B2 110.6 . .
H1B1 C1B H1B2 108.8 . .
C1B C2B C3B 112.7(12) . .
C1B C2B H2B1 109.1 . .
C3B C2B H2B1 109.1 . .
C1B C2B H2B2 109.1 . .
C3B C2B H2B2 109.1 . .
H2B1 C2B H2B2 107.8 . .
C4B C3B C2B 105.5(12) . .
C4B C3B H3B1 110.6 . .
C2B C3B H3B1 110.6 . .
C4B C3B H3B2 110.6 . .
C2B C3B H3B2 110.6 . .
H3B1 C3B H3B2 108.8 . .
C5B C4B C3B 109.0(12) . .
C5B C4B H4B1 109.9 . .
C3B C4B H4B1 109.9 . .
C5B C4B H4B2 109.9 . .
C3B C4B H4B2 109.9 . .
H4B1 C4B H4B2 108.3 . .
C4B C5B C6B 109.0(13) . .
C4B C5B H5B1 109.9 . .
C6B C5B H5B1 109.9 . .
C4B C5B H5B2 109.9 . .
C6B C5B H5B2 109.9 . .
H5B1 C5B H5B2 108.3 . .
C5B C6B C7B 107.7(13) . .
C5B C6B H6B1 110.2 . .
C7B C6B H6B1 110.2 . .
C5B C6B H6B2 110.2 . .
C7B C6B H6B2 110.2 . .
H6B1 C6B H6B2 108.5 . .
C8B C7B C6B 110.2(14) . .
C8B C7B H7B1 109.6 . .
C6B C7B H7B1 109.6 . .
C8B C7B H7B2 109.6 . .
C6B C7B H7B2 109.6 . .
H7B1 C7B H7B2 108.1 . .
C7B C8B C9B 107.7(13) . .
C7B C8B H8B1 110.2 . .
C9B C8B H8B1 110.2 . .
C7B C8B H8B2 110.2 . .
C9B C8B H8B2 110.2 . .
H8B1 C8B H8B2 108.5 . .
C10B C9B C8B 108.7(14) . .
C10B C9B H9B1 110.0 . .
C8B C9B H9B1 110.0 . .
C10B C9B H9B2 110.0 . .
C8B C9B H9B2 110.0 . .
H9B1 C9B H9B2 108.3 . .
C9B C10B C11B 109.1(13) . .
C9B C10B H10I 109.9 . .
C11B C10B H10I 109.9 . .
C9B C10B H10J 109.9 . .
C11B C10B H10J 109.9 . .
H10I C10B H10J 108.3 . .
C12B C11B C10B 107.7(14) . .
C12B C11B H11F 110.2 . .
C10B C11B H11F 110.2 . .
C12B C11B H11G 110.2 . .
C10B C11B H11G 110.2 . .
H11F C11B H11G 108.5 . .
C11B C12B H12D 109.5 . .
C11B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C11B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
N101 C1C C2C 101.3(11) . .
N101 C1C H1C1 111.5 . .
C2C C1C H1C1 111.5 . .
N101 C1C H1C2 111.5 . .
C2C C1C H1C2 111.5 . .
H1C1 C1C H1C2 109.3 . .
C1C C2C C3C 110.5(13) . .
C1C C2C H2C1 109.6 . .
C3C C2C H2C1 109.6 . .
C1C C2C H2C2 109.6 . .
C3C C2C H2C2 109.6 . .
H2C1 C2C H2C2 108.1 . .
C4C C3C C2C 110.8(12) . .
C4C C3C H3C1 109.5 . .
C2C C3C H3C1 109.5 . .
C4C C3C H3C2 109.5 . .
C2C C3C H3C2 109.5 . .
H3C1 C3C H3C2 108.1 . .
C3C C4C C5C 107.0(12) . .
C3C C4C H4C1 110.3 . .
C5C C4C H4C1 110.3 . .
C3C C4C H4C2 110.3 . .
C5C C4C H4C2 110.3 . .
H4C1 C4C H4C2 108.6 . .
C6C C5C C4C 108.6(13) . .
C6C C5C H5C1 110.0 . .
C4C C5C H5C1 110.0 . .
C6C C5C H5C2 110.0 . .
C4C C5C H5C2 110.0 . .
H5C1 C5C H5C2 108.4 . .
C5C C6C C7C 111.6(13) . .
C5C C6C H6C1 109.3 . .
C7C C6C H6C1 109.3 . .
C5C C6C H6C2 109.3 . .
C7C C6C H6C2 109.3 . .
H6C1 C6C H6C2 108.0 . .
C8C C7C C6C 110.9(14) . .
C8C C7C H7C1 109.5 . .
C6C C7C H7C1 109.5 . .
C8C C7C H7C2 109.5 . .
C6C C7C H7C2 109.5 . .
H7C1 C7C H7C2 108.1 . .
C7C C8C C9C 109.2(14) . .
C7C C8C H8C1 109.8 . .
C9C C8C H8C1 109.8 . .
C7C C8C H8C2 109.8 . .
C9C C8C H8C2 109.8 . .
H8C1 C8C H8C2 108.3 . .
C10C C9C C8C 110.3(14) . .
C10C C9C H9C1 109.6 . .
C8C C9C H9C1 109.6 . .
C10C C9C H9C2 109.6 . .
C8C C9C H9C2 109.6 . .
H9C1 C9C H9C2 108.1 . .
C9C C10C C11C 109.8(13) . .
C9C C10C H10K 109.7 . .
C11C C10C H10K 109.7 . .
C9C C10C H10L 109.7 . .
C11C C10C H10L 109.7 . .
H10K C10C H10L 108.2 . .
C10C C11C C12C 108.3(13) . .
C10C C11C H11H 110.0 . .
C12C C11C H11H 110.0 . .
C10C C11C H11I 110.0 . .
C12C C11C H11I 110.0 . .
H11H C11C H11I 108.4 . .
C11C C12C H12G 109.5 . .
C11C C12C H12H 109.5 . .
H12G C12C H12H 109.5 . .
C11C C12C H12I 109.5 . .
H12G C12C H12I 109.5 . .
H12H C12C H12I 109.5 . .
C8 N1 C1 112.0(7) . .
C8 N1 C1A 125.0(8) . .
C1 N1 C1A 123.0(7) . .
C7S N2S Na1 152.9(7) . 2
C108 N101 C101 110.9(8) . .
C108 N101 C1C 125.0(10) . .
C101 N101 C1C 118.2(10) . .
C108 N101 C1B 119.4(12) . .
C101 N101 C1B 120.7(11) . .
C1C N101 C1B 50.6(10) . .
C27S N22S Na2 175.2(8) . .
C27S N22S Na1 101.6(7) . 2
Na2 N22S Na1 83.0(3) . 2
C2S O1S Na2 149.2(6) . 1_665
C3S O2S Na1 155.5(6) . .
C3S O2S Na2 109.7(5) . 2
Na1 O2S Na2 85.4(2) . 2
C23S O22S Na1 131.2(6) . .
C23S O22S Na1 127.3(5) . 2
Na1 O22S Na1 90.6(2) . 2
Na1 O1H Na2 87.5(2) . 2
Na2 O2H Na2 78.3(2) . 2_445
O22S Na1 O1H 94.3(2) . .
O22S Na1 O2S 93.0(2) . .
O1H Na1 O2S 73.2(2) . .
O22S Na1 O22S 89.4(2) . 2
O1H Na1 O22S 175.0(2) . 2
O2S Na1 O22S 110.0(2) . 2
O22S Na1 N2S 92.4(3) . 2
O1H Na1 N2S 100.2(3) . 2
O2S Na1 N2S 171.8(2) . 2
O22S Na1 N2S 76.3(2) 2 2
O22S Na1 N22S 167.0(3) . 2
O1H Na1 N22S 86.8(3) . 2
O2S Na1 N22S 74.9(2) . 2
O22S Na1 N22S 90.3(3) 2 2
N2S Na1 N22S 100.2(3) 2 2
O22S Na1 C27S 159.1(2) . 2
O1H Na1 C27S 106.2(3) . 2
O2S Na1 C27S 89.6(3) . 2
O22S Na1 C27S 70.3(2) 2 2
N2S Na1 C27S 87.5(3) 2 2
N22S Na1 C27S 21.5(2) 2 2
O22S Na1 Na2 128.43(18) . 2
O1H Na1 Na2 47.42(18) . 2
O2S Na1 Na2 48.93(15) . 2
O22S Na1 Na2 131.6(2) 2 2
N2S Na1 Na2 123.0(2) 2 2
N22S Na1 Na2 45.7(2) 2 2
C27S Na1 Na2 67.2(2) 2 2
O22S Na1 Na1 45.78(15) . 2
O1H Na1 Na1 140.0(2) . 2
O2S Na1 Na1 106.34(19) . 2
O22S Na1 Na1 43.67(15) 2 2
N2S Na1 Na1 81.9(2) 2 2
N22S Na1 Na1 132.6(2) 2 2
C27S Na1 Na1 113.8(2) 2 2
Na2 Na1 Na1 154.77(18) 2 2
O1S Na2 O2H 77.5(2) 1_445 .
O1S Na2 N22S 92.6(2) 1_445 .
O2H Na2 N22S 93.2(3) . .
O1S Na2 O2H 75.4(2) 1_445 2_445
O2H Na2 O2H 101.7(2) . 2_445
N22S Na2 O2H 158.2(3) . 2_445
O1S Na2 O1H 126.6(2) 1_445 2
O2H Na2 O1H 155.6(2) . 2
N22S Na2 O1H 89.8(3) . 2
O2H Na2 O1H 83.3(2) 2_445 2
O1S Na2 O2S 161.3(3) 1_445 2
O2H Na2 O2S 87.7(2) . 2
N22S Na2 O2S 76.6(2) . 2
O2H Na2 O2S 119.5(2) 2_445 2
O1H Na2 O2S 69.4(2) 2 2
O1S Na2 Na2 68.23(18) 1_445 2_445
O2H Na2 Na2 51.20(17) . 2_445
N22S Na2 Na2 141.5(3) . 2_445
O2H Na2 Na2 50.46(17) 2_445 2_445
O1H Na2 Na2 128.6(2) 2 2_445
O2S Na2 Na2 111.1(2) 2 2_445
O1S Na2 Na1 136.0(2) 1_445 2
O2H Na2 Na1 122.44(17) . 2
N22S Na2 Na1 51.3(2) . 2
O2H Na2 Na1 127.9(2) 2_445 2
O1H Na2 Na1 45.09(16) 2 2
O2S Na2 Na1 45.67(16) 2 2
Na2 Na2 Na1 155.69(16) 2_445 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.374(12) .
C1 C6 1.391(11) .
C1 N1 1.406(11) .
C2 C3 1.371(14) .
C2 H2 0.9500 .
C3 C4 1.420(14) .
C3 H3 0.9500 .
C4 C5 1.407(13) .
C4 C12 1.436(14) .
C12 C13 1.364(15) .
C12 H12 0.9500 .
C13 C14 1.377(14) .
C13 H13 0.9500 .
C14 C15 1.351(12) .
C14 H14 0.9500 .
C15 C5 1.446(12) .
C15 H15 0.9500 .
C5 C6 1.404(12) .
C6 C7 1.531(12) .
C7 C9 1.503(12) .
C7 C10 1.548(12) .
C7 C8 1.568(12) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C8 C11 1.330(11) .
C8 N1 1.353(10) .
C11 C1S 1.426(11) .
C11 H11 0.9500 .
C1S C4S 1.413(11) .
C1S C2S 1.484(10) .
C2S O1S 1.223(9) .
C2S C3S 1.469(12) .
C3S O2S 1.250(9) .
C3S C4S 1.447(10) .
C4S C5S 1.409(11) .
C5S C6S 1.422(11) .
C5S C7S 1.429(13) .
C6S N1S 1.145(10) .
C7S N2S 1.147(10) .
C1A N1 1.472(11) .
C1A C2A 1.540(16) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A C3A 1.384(16) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C3A C4A 1.56(2) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A C5A 1.41(2) .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C5A C6A 1.47(2) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C6A C7A 1.45(2) .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7A C8A 1.41(2) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A C9A 1.66(3) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A C10A 1.36(3) .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C10A C11A 1.46(3) .
C10A H10D 0.9900 .
C10A H10E 0.9900 .
C11A C12A 1.24(3) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C101 C106 1.331(13) .
C101 N101 1.422(13) .
C101 C102 1.439(13) .
C102 C103 1.354(15) .
C102 H102 0.9500 .
C103 C104 1.389(15) .
C103 H103 0.9500 .
C104 C112 1.407(15) .
C104 C105 1.442(13) .
C112 C113 1.352(15) .
C112 H112 0.9500 .
C113 C114 1.402(16) .
C113 H113 0.9500 .
C114 C115 1.354(15) .
C114 H114 0.9500 .
C115 C105 1.399(14) .
C115 H115 0.9500 .
C105 C106 1.443(13) .
C106 C107 1.497(12) .
C107 C108 1.513(14) .
C107 C109 1.523(14) .
C107 C110 1.542(12) .
C110 H11C 0.9800 .
C110 H11D 0.9800 .
C110 H11E 0.9800 .
C109 H10F 0.9800 .
C109 H10G 0.9800 .
C109 H10H 0.9800 .
C108 N101 1.344(11) .
C108 C111 1.378(13) .
C111 C21S 1.440(12) .
C111 H111 0.9500 .
C21S C24S 1.422(12) .
C21S C22S 1.451(12) .
C22S O21S 1.243(10) .
C22S C23S 1.507(12) .
C23S O22S 1.239(9) .
C23S C24S 1.440(12) .
C24S C25S 1.386(12) .
C25S C27S 1.419(13) .
C25S C26S 1.421(13) .
C26S N21S 1.153(11) .
C27S N22S 1.153(10) .
C27S Na1 3.078(10) 2
C1B N101 1.522(9) .
C1B C2B 1.524(10) .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C2B C3B 1.541(10) .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
C3B C4B 1.539(10) .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
C4B C5B 1.536(10) .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C5B C6B 1.539(10) .
C5B H5B1 0.9900 .
C5B H5B2 0.9900 .
C6B C7B 1.541(10) .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
C7B C8B 1.539(10) .
C7B H7B1 0.9900 .
C7B H7B2 0.9900 .
C8B C9B 1.544(10) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B C10B 1.536(10) .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10B C11B 1.541(10) .
C10B H10I 0.9900 .
C10B H10J 0.9900 .
C11B C12B 1.537(10) .
C11B H11F 0.9900 .
C11B H11G 0.9900 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C1C N101 1.506(9) .
C1C C2C 1.533(10) .
C1C H1C1 0.9900 .
C1C H1C2 0.9900 .
C2C C3C 1.536(9) .
C2C H2C1 0.9900 .
C2C H2C2 0.9900 .
C3C C4C 1.533(10) .
C3C H3C1 0.9900 .
C3C H3C2 0.9900 .
C4C C5C 1.554(10) .
C4C H4C1 0.9900 .
C4C H4C2 0.9900 .
C5C C6C 1.529(10) .
C5C H5C1 0.9900 .
C5C H5C2 0.9900 .
C6C C7C 1.537(10) .
C6C H6C1 0.9900 .
C6C H6C2 0.9900 .
C7C C8C 1.535(10) .
C7C H7C1 0.9900 .
C7C H7C2 0.9900 .
C8C C9C 1.541(10) .
C8C H8C1 0.9900 .
C8C H8C2 0.9900 .
C9C C10C 1.534(10) .
C9C H9C1 0.9900 .
C9C H9C2 0.9900 .
C10C C11C 1.540(10) .
C10C H10K 0.9900 .
C10C H10L 0.9900 .
C11C C12C 1.542(10) .
C11C H11H 0.9900 .
C11C H11I 0.9900 .
C12C H12G 0.9800 .
C12C H12H 0.9800 .
C12C H12I 0.9800 .
N2S Na1 2.497(9) 2
N22S Na2 2.412(9) .
N22S Na1 2.632(8) 2
O1S Na2 2.402(6) 1_665
O2S Na1 2.401(7) .
O2S Na2 2.530(6) 2
O22S Na1 2.332(6) .
O22S Na1 2.421(6) 2
O1H Na1 2.372(6) .
O1H Na2 2.466(8) 2
O2H Na2 2.411(7) .
O2H Na2 2.437(6) 2_445
Na1 O22S 2.421(6) 2
Na1 N2S 2.497(9) 2
Na1 N22S 2.632(8) 2
Na1 C27S 3.078(10) 2
Na1 Na2 3.346(5) 2
Na1 Na1 3.378(6) 2
Na2 O1S 2.402(6) 1_445
Na2 O2H 2.437(6) 2_445
Na2 O1H 2.466(8) 2
Na2 O2S 2.530(6) 2
Na2 Na2 3.062(7) 2_445
Na2 Na1 3.346(5) 2
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_4
C6 C1 C2 C3 -3.7(16) . .
N1 C1 C2 C3 -177.7(10) . .
C1 C2 C3 C4 0.5(16) . .
C2 C3 C4 C5 1.6(16) . .
C2 C3 C4 C12 -178.6(10) . .
C5 C4 C12 C13 1.3(17) . .
C3 C4 C12 C13 -178.5(11) . .
C4 C12 C13 C14 -0.7(18) . .
C12 C13 C14 C15 0.5(18) . .
C13 C14 C15 C5 -0.9(16) . .
C3 C4 C5 C6 -0.6(15) . .
C12 C4 C5 C6 179.6(9) . .
C3 C4 C5 C15 178.1(9) . .
C12 C4 C5 C15 -1.6(15) . .
C14 C15 C5 C6 -179.8(10) . .
C14 C15 C5 C4 1.4(15) . .
C2 C1 C6 C5 4.6(15) . .
N1 C1 C6 C5 179.7(9) . .
C2 C1 C6 C7 -174.0(9) . .
N1 C1 C6 C7 1.1(11) . .
C4 C5 C6 C1 -2.4(14) . .
C15 C5 C6 C1 178.9(9) . .
C4 C5 C6 C7 175.9(9) . .
C15 C5 C6 C7 -2.9(17) . .
C1 C6 C7 C9 -119.0(8) . .
C5 C6 C7 C9 62.6(13) . .
C1 C6 C7 C10 111.4(8) . .
C5 C6 C7 C10 -67.0(13) . .
C1 C6 C7 C8 -0.6(10) . .
C5 C6 C7 C8 -179.0(10) . .
C9 C7 C8 C11 -59.9(13) . .
C6 C7 C8 C11 179.2(10) . .
C10 C7 C8 C11 67.0(12) . .
C9 C7 C8 N1 120.9(8) . .
C6 C7 C8 N1 -0.1(9) . .
C10 C7 C8 N1 -112.3(8) . .
N1 C8 C11 C1S 178.2(10) . .
C7 C8 C11 C1S -1.0(18) . .
C8 C11 C1S C4S 177.5(11) . .
C8 C11 C1S C2S -4(2) . .
C4S C1S C2S O1S -178.8(13) . .
C11 C1S C2S O1S 3(2) . .
C4S C1S C2S C3S -2.9(7) . .
C11 C1S C2S C3S 178.6(12) . .
O1S C2S C3S O2S 0(2) . .
C1S C2S C3S O2S -176.7(11) . .
O1S C2S C3S C4S 179.2(12) . .
C1S C2S C3S C4S 2.8(7) . .
C11 C1S C4S C5S 2.3(18) . .
C2S C1S C4S C5S -176.5(11) . .
C11 C1S C4S C3S -178.3(10) . .
C2S C1S C4S C3S 2.9(7) . .
O2S C3S C4S C5S -4.0(19) . .
C2S C3S C4S C5S 176.5(11) . .
O2S C3S C4S C1S 176.6(11) . .
C2S C3S C4S C1S -2.9(8) . .
C1S C4S C5S C6S -9.6(17) . .
C3S C4S C5S C6S 171.3(10) . .
C1S C4S C5S C7S 175.9(10) . .
C3S C4S C5S C7S -3.3(16) . .
C4S C5S C6S N1S 116(100) . .
C7S C5S C6S N1S -69(100) . .
C4S C5S C7S N2S -89(14) . .
C6S C5S C7S N2S 96(14) . .
N1 C1A C2A C3A -165.6(12) . .
C1A C2A C3A C4A 173.5(12) . .
C2A C3A C4A C5A -179.6(15) . .
C3A C4A C5A C6A -178.2(15) . .
C4A C5A C6A C7A -177.8(18) . .
C5A C6A C7A C8A 174(2) . .
C6A C7A C8A C9A -175(2) . .
C7A C8A C9A C10A -81(4) . .
C8A C9A C10A C11A -178(2) . .
C9A C10A C11A C12A 177(4) . .
C106 C101 C102 C103 4(2) . .
N101 C101 C102 C103 -176.7(15) . .
C101 C102 C103 C104 -1(2) . .
C102 C103 C104 C112 176.4(15) . .
C102 C103 C104 C105 -2(2) . .
C103 C104 C112 C113 -179.8(14) . .
C105 C104 C112 C113 -1(2) . .
C104 C112 C113 C114 -2(2) . .
C112 C113 C114 C115 3(2) . .
C113 C114 C115 C105 -1(2) . .
C114 C115 C105 C104 -2.8(19) . .
C114 C115 C105 C106 175.8(13) . .
C103 C104 C105 C115 -177.7(13) . .
C112 C104 C105 C115 3.7(18) . .
C103 C104 C105 C106 3.6(18) . .
C112 C104 C105 C106 -175.0(11) . .
N101 C101 C106 C105 178.0(11) . .
C102 C101 C106 C105 -2(2) . .
N101 C101 C106 C107 -2.4(16) . .
C102 C101 C106 C107 177.1(14) . .
C115 C105 C106 C101 -180.0(13) . .
C104 C105 C106 C101 -1.3(17) . .
C115 C105 C106 C107 1(2) . .
C104 C105 C106 C107 179.2(11) . .
C101 C106 C107 C108 4.3(13) . .
C105 C106 C107 C108 -176.2(11) . .
C101 C106 C107 C109 -111.2(12) . .
C105 C106 C107 C109 68.3(14) . .
C101 C106 C107 C110 121.7(11) . .
C105 C106 C107 C110 -58.8(16) . .
C106 C107 C108 N101 -4.7(13) . .
C109 C107 C108 N101 113.1(11) . .
C110 C107 C108 N101 -124.4(10) . .
C106 C107 C108 C111 174.8(13) . .
C109 C107 C108 C111 -67.4(16) . .
C110 C107 C108 C111 55.1(16) . .
N101 C108 C111 C21S -173.6(13) . .
C107 C108 C111 C21S 7(2) . .
C108 C111 C21S C24S 178.2(12) . .
C108 C111 C21S C22S 2(3) . .
C24S C21S C22S O21S 177.1(12) . .
C111 C21S C22S O21S -6(2) . .
C24S C21S C22S C23S -3.3(7) . .
C111 C21S C22S C23S 173.3(15) . .
O21S C22S C23S O22S -0.6(18) . .
C21S C22S C23S O22S 179.7(11) . .
O21S C22S C23S C24S -177.1(11) . .
C21S C22S C23S C24S 3.2(7) . .
C111 C21S C24S C25S 7.3(18) . .
C22S C21S C24S C25S -175.1(11) . .
C111 C21S C24S C23S -174.2(10) . .
C22S C21S C24S C23S 3.4(7) . .
O22S C23S C24S C25S -1.3(19) . .
C22S C23S C24S C25S 175.3(11) . .
O22S C23S C24S C21S -179.8(10) . .
C22S C23S C24S C21S -3.3(7) . .
C21S C24S C25S C27S -168.6(10) . .
C23S C24S C25S C27S 13.4(16) . .
C21S C24S C25S C26S 10.0(18) . .
C23S C24S C25S C26S -167.9(10) . .
C24S C25S C26S N21S 135(28) . .
C27S C25S C26S N21S -46(28) . .
C24S C25S C27S N22S 62(14) . .
C26S C25S C27S N22S -117(13) . .
C24S C25S C27S Na1 9.1(12) . 2
C26S C25S C27S Na1 -169.7(7) . 2
N101 C1B C2B C3B 170(2) . .
C1B C2B C3B C4B 174(3) . .
C2B C3B C4B C5B 170(3) . .
C3B C4B C5B C6B -154(4) . .
C4B C5B C6B C7B -173(3) . .
C5B C6B C7B C8B 156(4) . .
C6B C7B C8B C9B 170(3) . .
C7B C8B C9B C10B -74(4) . .
C8B C9B C10B C11B -170(3) . .
C9B C10B C11B C12B 177(4) . .
N101 C1C C2C C3C -166.5(14) . .
C1C C2C C3C C4C -67(3) . .
C2C C3C C4C C5C 178(2) . .
C3C C4C C5C C6C 156(3) . .
C4C C5C C6C C7C -168(3) . .
C5C C6C C7C C8C -49(4) . .
C6C C7C C8C C9C -153(2) . .
C7C C8C C9C C10C -82(4) . .
C8C C9C C10C C11C -174(3) . .
C9C C10C C11C C12C 179(4) . .
C11 C8 N1 C1 -178.5(9) . .
C7 C8 N1 C1 0.8(11) . .
C11 C8 N1 C1A 0.3(15) . .
C7 C8 N1 C1A 179.6(8) . .
C2 C1 N1 C8 173.4(10) . .
C6 C1 N1 C8 -1.2(11) . .
C2 C1 N1 C1A -5.5(16) . .
C6 C1 N1 C1A 179.9(9) . .
C2A C1A N1 C8 -83.7(11) . .
C2A C1A N1 C1 95.1(11) . .
C5S C7S N2S Na1 62(15) . 2
C111 C108 N101 C101 -175.9(12) . .
C107 C108 N101 C101 3.6(15) . .
C111 C108 N101 C1C 32(2) . .
C107 C108 N101 C1C -148.7(13) . .
C111 C108 N101 C1B -28.6(18) . .
C107 C108 N101 C1B 151.0(11) . .
C106 C101 N101 C108 -0.8(17) . .
C102 C101 N101 C108 179.7(15) . .
C106 C101 N101 C1C 153.6(12) . .
C102 C101 N101 C1C -26(2) . .
C106 C101 N101 C1B -147.7(13) . .
C102 C101 N101 C1B 33(2) . .
C2C C1C N101 C108 -110.5(16) . .
C2C C1C N101 C101 99.0(16) . .
C2C C1C N101 C1B -8.9(14) . .
C2B C1B N101 C108 101(2) . .
C2B C1B N101 C101 -115(2) . .
C2B C1B N101 C1C -11.8(18) . .
C25S C27S N22S Na2 146(11) . .
Na1 C27S N22S Na2 -160(8) 2 .
C25S C27S N22S Na1 -54(14) . 2
C3S C2S O1S Na2 -51(2) . 1_665
C1S C2S O1S Na2 123.3(12) . 1_665
C4S C3S O2S Na1 60.9(19) . .
C2S C3S O2S Na1 -119.8(13) . .
C4S C3S O2S Na2 -173.7(9) . 2
C2S C3S O2S Na2 5.6(13) . 2
C24S C23S O22S Na1 -173.4(8) . .
C22S C23S O22S Na1 11.6(15) . .
C24S C23S O22S Na1 -40.2(15) . 2
C22S C23S O22S Na1 144.8(8) . 2
C23S O22S Na1 O1H -38.8(7) . .
Na1 O22S Na1 O1H 176.7(3) 2 .
C23S O22S Na1 O2S 34.6(7) . .
Na1 O22S Na1 O2S -110.0(2) 2 .
C23S O22S Na1 O22S 144.5(8) . 2
Na1 O22S Na1 O22S 0.0 2 2
C23S O22S Na1 N2S -139.2(7) . 2
Na1 O22S Na1 N2S 76.2(2) 2 2
C23S O22S Na1 N22S 55.7(14) . 2
Na1 O22S Na1 N22S -88.9(12) 2 2
C23S O22S Na1 C27S 131.4(9) . 2
Na1 O22S Na1 C27S -13.1(8) 2 2
C23S O22S Na1 Na2 -2.5(8) . 2
Na1 O22S Na1 Na2 -147.1(2) 2 2
C23S O22S Na1 Na1 144.5(8) . 2
Na2 O1H Na1 O22S 141.0(2) 2 .
Na2 O1H Na1 O2S 49.1(2) 2 .
Na2 O1H Na1 O22S -81(3) 2 2
Na2 O1H Na1 N2S -125.8(2) 2 2
Na2 O1H Na1 N22S -26.0(2) 2 2
Na2 O1H Na1 C27S -35.4(3) 2 2
Na2 O1H Na1 Na1 144.7(3) 2 2
C3S O2S Na1 O22S -11.6(13) . .
Na2 O2S Na1 O22S -141.2(2) 2 .
C3S O2S Na1 O1H 82.0(13) . .
Na2 O2S Na1 O1H -47.6(2) 2 .
C3S O2S Na1 O22S -102.1(13) . 2
Na2 O2S Na1 O22S 128.3(2) 2 2
C3S O2S Na1 N2S 120(2) . 2
Na2 O2S Na1 N2S -10(2) 2 2
C3S O2S Na1 N22S 173.2(13) . 2
Na2 O2S Na1 N22S 43.6(2) 2 2
C3S O2S Na1 C27S -170.9(13) . 2
Na2 O2S Na1 C27S 59.5(2) 2 2
C3S O2S Na1 Na2 129.6(14) . 2
C3S O2S Na1 Na1 -56.2(13) . 2
Na2 O2S Na1 Na1 174.22(19) 2 2
Na2 O2H Na2 O1S -71.99(19) 2_445 1_445
Na2 O2H Na2 N22S -163.9(2) 2_445 .
Na2 O2H Na2 O2H 0.0 2_445 2_445
Na2 O2H Na2 O1H 99.6(6) 2_445 2
Na2 O2H Na2 O2S 119.6(2) 2_445 2
Na2 O2H Na2 Na1 151.0(2) 2_445 2
C27S N22S Na2 O1S -47(8) . 1_445
Na1 N22S Na2 O1S 152.3(2) 2 1_445
C27S N22S Na2 O2H 30(8) . .
Na1 N22S Na2 O2H -130.1(2) 2 .
C27S N22S Na2 O2H -103(8) . 2_445
Na1 N22S Na2 O2H 96.8(7) 2 2_445
C27S N22S Na2 O1H -174(8) . 2
Na1 N22S Na2 O1H 25.7(2) 2 2
C27S N22S Na2 O2S 117(8) . 2
Na1 N22S Na2 O2S -43.2(2) 2 2
C27S N22S Na2 Na2 10(8) . 2_445
Na1 N22S Na2 Na2 -150.3(3) 2 2_445
C27S N22S Na2 Na1 160(8) . 2
