#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:43:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179421 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/18/4331804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4331804
loop_
_publ_author_name
'Papish, Elizabeth T.'
'Taylor, Michael T.'
'Jernigan, Finith E.'
'Rodig, Michael J.'
'Shawhan, Robert R.'
'Yap, Glenn P. A.'
'Jové, Fernando A.'
_publ_section_title
;
 Synthesis of Zinc, Copper, Nickel, Cobalt, and Iron Complexes Using
 Tris(pyrazolyl)methane Sulfonate Ligands:  A Structural Model for
 N,N,O Binding in Metalloenzymes
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2242
_journal_page_last               2250
_journal_paper_doi               10.1021/ic051579a
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C76 H108 N24 Na4 O12 S4'
_chemical_formula_weight         1770.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.180(4)
_cell_angle_beta                 91.834(4)
_cell_angle_gamma                119.222(4)
_cell_formula_units_Z            1
_cell_length_a                   13.920(5)
_cell_length_b                   14.223(5)
_cell_length_c                   14.960(5)
_cell_measurement_reflns_used    775
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.15
_cell_measurement_theta_min      2.00
_cell_volume                     2255.8(14)
_computing_cell_refinement       'SHELXTL, Sheldrick (2001)'
_computing_data_collection       'SMART, Bruker (2002)'
_computing_data_reduction        'SHELXTL, Sheldrick (2001)'
_computing_molecular_graphics    'SHELXTL, Sheldrick (2001)'
_computing_publication_material  'SHELXTL, Sheldrick (2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.797
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12845
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0550
_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)+(0.0611P)²+0.7987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                6529
_reflns_number_total             8918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051579asup2.cif
_cod_data_source_block           lizp002
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2255.8(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331804
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
Na1 Na 0.78145(9) 0.42641(9) 0.32203(8) 0.0256(3) Uani 1 1 d .
Na2 Na 0.80694(9) 0.30298(10) 0.52884(8) 0.0253(3) Uani 1 1 d .
S1 S 1.01610(6) 0.34603(6) 0.64045(5) 0.02179(17) Uani 1 1 d .
S2 S 0.61919(6) 0.16843(6) 0.33883(5) 0.02076(16) Uani 1 1 d .
N1 N 0.80056(19) 0.3262(2) 0.70155(17) 0.0213(5) Uani 1 1 d .
N2 N 0.87406(18) 0.32606(19) 0.76427(17) 0.0202(5) Uani 1 1 d .
N3 N 1.0231(2) 0.2444(2) 0.78931(19) 0.0281(6) Uani 1 1 d .
N4 N 1.05204(19) 0.36283(19) 0.82896(17) 0.0214(5) Uani 1 1 d .
N5 N 1.14855(19) 0.60866(19) 0.82998(17) 0.0217(5) Uani 1 1 d .
N6 N 1.04217(18) 0.52359(19) 0.82773(17) 0.0209(5) Uani 1 1 d .
N7 N 0.70905(18) 0.41259(19) 0.52923(17) 0.0203(5) Uani 1 1 d .
N8 N 0.62024(18) 0.37827(19) 0.45487(17) 0.0194(5) Uani 1 1 d .
N9 N 0.57753(19) 0.3193(2) 0.24834(17) 0.0224(5) Uani 1 1 d .
N10 N 0.50040(18) 0.25419(19) 0.28719(17) 0.0207(5) Uani 1 1 d .
N11 N 0.39819(18) 0.24541(19) 0.46385(17) 0.0209(5) Uani 1 1 d .
N12 N 0.44569(18) 0.18484(19) 0.40768(17) 0.0207(5) Uani 1 1 d .
O1 O 0.92372(16) 0.21934(16) 0.57763(14) 0.0282(5) Uani 1 1 d .
O2 O 1.13159(15) 0.37308(16) 0.65757(15) 0.0258(4) Uani 1 1 d .
O3 O 1.00701(15) 0.42870(16) 0.61201(14) 0.0246(4) Uani 1 1 d .
O4 O 0.62771(16) 0.13955(16) 0.41959(14) 0.0243(4) Uani 1 1 d .
O5 O 0.54589(16) 0.06464(17) 0.23989(14) 0.0276(5) Uani 1 1 d .
O6 O 0.73086(15) 0.25913(16) 0.33972(14) 0.0244(4) Uani 1 1 d .
C1 C 0.9947(2) 0.3921(2) 0.7723(2) 0.0208(6) Uani 1 1 d .
C2 C 0.8233(2) 0.2832(2) 0.8271(2) 0.0238(6) Uani 1 1 d .
H2A H 0.8579 0.2764 0.8779 0.029 Uiso 1 1 calc R
C3 C 0.7127(2) 0.2519(2) 0.8029(2) 0.0244(6) Uani 1 1 d .
H3A H 0.6547 0.2180 0.8327 0.029 Uiso 1 1 calc R
C4 C 0.7021(2) 0.2802(2) 0.7245(2) 0.0200(6) Uani 1 1 d .
C5 C 0.5991(2) 0.2652(2) 0.6706(2) 0.0230(6) Uani 1 1 d .
H5A H 0.6133 0.2719 0.6077 0.028 Uiso 1 1 calc R
C6 C 0.5838(3) 0.3680(3) 0.7371(3) 0.0419(8) Uani 1 1 d .
H6A H 0.6559 0.4480 0.7603 0.063 Uiso 1 1 calc R
H6B H 0.5632 0.3596 0.7966 0.063 Uiso 1 1 calc R
H6C H 0.5224 0.3629 0.6973 0.063 Uiso 1 1 calc R
C7 C 0.4915(3) 0.1386(3) 0.6366(3) 0.0412(8) Uani 1 1 d .
H7A H 0.5030 0.0747 0.5909 0.062 Uiso 1 1 calc R
H7B H 0.4259 0.1307 0.6002 0.062 Uiso 1 1 calc R
H7C H 0.4761 0.1289 0.6967 0.062 Uiso 1 1 calc R
C8 C 1.1394(2) 0.4408(3) 0.9175(2) 0.0239(6) Uani 1 1 d .
H8A H 1.1743 0.5273 0.9577 0.029 Uiso 1 1 calc R
C9 C 1.1670(3) 0.3702(3) 0.9372(2) 0.0298(7) Uani 1 1 d .
H9A H 1.2245 0.3970 0.9941 0.036 Uiso 1 1 calc R
C10 C 1.0925(3) 0.2488(3) 0.8554(2) 0.0279(7) Uani 1 1 d .
C11 C 1.0850(3) 0.1330(3) 0.8367(3) 0.0385(8) Uani 1 1 d .
H11A H 1.0569 0.0772 0.7609 0.046 Uiso 1 1 calc R
C12 C 1.2024(4) 0.1598(4) 0.8748(4) 0.0809(15) Uani 1 1 d .
H12A H 1.1976 0.0820 0.8508 0.121 Uiso 1 1 calc R
H12B H 1.2281 0.2055 0.9498 0.121 Uiso 1 1 calc R
H12C H 1.2574 0.2094 0.8483 0.121 Uiso 1 1 calc R
C13 C 0.9993(4) 0.0665(4) 0.8818(4) 0.0844(17) Uani 1 1 d .
H13A H 0.9232 0.0445 0.8510 0.127 Uiso 1 1 calc R
H13B H 1.0225 0.1202 0.9560 0.127 Uiso 1 1 calc R
H13C H 0.9962 -0.0086 0.8680 0.127 Uiso 1 1 calc R
C14 C 0.9956(2) 0.5789(2) 0.8897(2) 0.0225(6) Uani 1 1 d .
H14A H 0.9226 0.5388 0.9004 0.027 Uiso 1 1 calc R
C15 C 1.0729(2) 0.7022(3) 0.9333(2) 0.0263(6) Uani 1 1 d .
H15A H 1.0651 0.7655 0.9807 0.032 Uiso 1 1 calc R
C16 C 1.1669(2) 0.7175(2) 0.8944(2) 0.0220(6) Uani 1 1 d .
C17 C 1.2763(2) 0.8363(2) 0.9181(2) 0.0267(6) Uani 1 1 d .
H17A H 1.3230 0.8163 0.8735 0.032 Uiso 1 1 calc R
C18 C 1.3459(3) 0.9033(3) 1.0298(2) 0.0436(9) Uani 1 1 d .
H18A H 1.3614 0.8493 1.0429 0.065 Uiso 1 1 calc R
H18B H 1.3020 0.9254 1.0745 0.065 Uiso 1 1 calc R
H18C H 1.4188 0.9784 1.0437 0.065 Uiso 1 1 calc R
C19 C 1.2518(3) 0.9194(3) 0.8964(2) 0.0356(7) Uani 1 1 d .
H19A H 1.2114 0.8775 0.8235 0.053 Uiso 1 1 calc R
H19B H 1.3245 0.9966 0.9140 0.053 Uiso 1 1 calc R
H19C H 1.2037 0.9375 0.9376 0.053 Uiso 1 1 calc R
C20 C 0.5423(2) 0.2513(2) 0.3756(2) 0.0185(6) Uani 1 1 d .
C21 C 0.6080(2) 0.4732(2) 0.4747(2) 0.0225(6) Uani 1 1 d .
H21A H 0.5513 0.4706 0.4348 0.027 Uiso 1 1 calc R
C22 C 0.6907(2) 0.5719(2) 0.5614(2) 0.0253(6) Uani 1 1 d .
H22A H 0.7047 0.6522 0.5943 0.030 Uiso 1 1 calc R
C23 C 0.7525(2) 0.5308(2) 0.5932(2) 0.0219(6) Uani 1 1 d .
C24 C 0.8592(3) 0.6049(3) 0.6814(2) 0.0304(7) Uani 1 1 d .
H24A H 0.8614 0.5474 0.7023 0.036 Uiso 1 1 calc R
C25 C 0.9659(3) 0.6610(3) 0.6475(3) 0.0471(9) Uani 1 1 d .
H25A H 0.9648 0.5954 0.5886 0.071 Uiso 1 1 calc R
H25B H 1.0350 0.7045 0.7040 0.071 Uiso 1 1 calc R
H25C H 0.9666 0.7193 0.6282 0.071 Uiso 1 1 calc R
C26 C 0.8571(3) 0.7029(3) 0.7727(3) 0.0498(10) Uani 1 1 d .
H26A H 0.7897 0.6636 0.7948 0.075 Uiso 1 1 calc R
H26B H 0.8529 0.7592 0.7535 0.075 Uiso 1 1 calc R
H26C H 0.9273 0.7494 0.8290 0.075 Uiso 1 1 calc R
C27 C 0.3905(2) 0.2009(2) 0.2349(2) 0.0251(6) Uani 1 1 d .
H27A H 0.3228 0.1509 0.2479 0.030 Uiso 1 1 calc R
C28 C 0.3959(2) 0.2329(3) 0.1599(2) 0.0278(7) Uani 1 1 d .
H28A H 0.3330 0.2101 0.1104 0.033 Uiso 1 1 calc R
C29 C 0.5137(2) 0.3065(2) 0.1709(2) 0.0228(6) Uani 1 1 d .
C30 C 0.5721(3) 0.3744(3) 0.1142(2) 0.0282(7) Uani 1 1 d .
H30A H 0.6528 0.3953 0.1264 0.034 Uiso 1 1 calc R
C31 C 0.5784(4) 0.4946(4) 0.1579(4) 0.0723(14) Uani 1 1 d .
H31A H 0.6235 0.5464 0.2303 0.108 Uiso 1 1 calc R
H31B H 0.5005 0.4774 0.1517 0.108 Uiso 1 1 calc R
H31C H 0.6153 0.5379 0.1200 0.108 Uiso 1 1 calc R
C32 C 0.5152(3) 0.2968(4) 0.0006(3) 0.0599(11) Uani 1 1 d .
H32A H 0.5116 0.2195 -0.0245 0.090 Uiso 1 1 calc R
H32B H 0.5597 0.3419 -0.0338 0.090 Uiso 1 1 calc R
H32C H 0.4370 0.2786 -0.0141 0.090 Uiso 1 1 calc R
C33 C 0.3737(2) 0.0599(2) 0.3670(2) 0.0264(6) Uani 1 1 d .
H33A H 0.3867 -0.0007 0.3233 0.032 Uiso 1 1 calc R
C34 C 0.2799(2) 0.0391(2) 0.4012(2) 0.0268(6) Uani 1 1 d .
H34A H 0.2150 -0.0383 0.3874 0.032 Uiso 1 1 calc R
C35 C 0.2988(2) 0.1566(2) 0.4614(2) 0.0228(6) Uani 1 1 d .
C36 C 0.2217(2) 0.1861(3) 0.5180(2) 0.0257(6) Uani 1 1 d .
H36A H 0.2548 0.2763 0.5471 0.031 Uiso 1 1 calc R
C37 C 0.2137(3) 0.1574(3) 0.6061(2) 0.0367(8) Uani 1 1 d .
H37A H 0.2906 0.2060 0.6540 0.055 Uiso 1 1 calc R
H37B H 0.1818 0.0693 0.5791 0.055 Uiso 1 1 calc R
H37C H 0.1635 0.1784 0.6419 0.055 Uiso 1 1 calc R
C38 C 0.1018(2) 0.1145(3) 0.4444(2) 0.0346(7) Uani 1 1 d .
H38A H 0.1078 0.1357 0.3893 0.052 Uiso 1 1 calc R
H38B H 0.0528 0.1361 0.4816 0.052 Uiso 1 1 calc R
H38C H 0.0681 0.0257 0.4149 0.052 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Na1 O2 165.91(9) . 2_766
O6 Na1 N9 83.66(8) . .
O2 Na1 N9 107.57(8) 2_766 .
O6 Na1 N5 104.16(8) . 2_766
O2 Na1 N5 82.11(7) 2_766 2_766
N9 Na1 N5 102.49(9) . 2_766
O6 Na1 O3 109.32(8) . 2_766
O2 Na1 O3 59.71(7) 2_766 2_766
N9 Na1 O3 167.01(8) . 2_766
N5 Na1 O3 74.38(7) 2_766 2_766
O6 Na1 S1 139.88(7) . 2_766
O2 Na1 S1 30.11(5) 2_766 2_766
N9 Na1 S1 136.44(7) . 2_766
N5 Na1 S1 70.84(6) 2_766 2_766
O3 Na1 S1 30.57(5) 2_766 2_766
O6 Na1 N8 64.60(6) . .
O2 Na1 N8 113.01(7) 2_766 .
N9 Na1 N8 60.40(7) . .
N5 Na1 N8 159.32(8) 2_766 .
O3 Na1 N8 124.95(7) 2_766 .
S1 Na1 N8 129.24(6) 2_766 .
O6 Na1 S2 19.69(5) . .
O2 Na1 S2 163.63(6) 2_766 .
N9 Na1 S2 65.16(6) . .
N5 Na1 S2 113.37(6) 2_766 .
O3 Na1 S2 127.78(6) 2_766 .
S1 Na1 S2 157.97(5) 2_766 .
N8 Na1 S2 50.66(4) . .
O6 Na1 Na2 34.85(5) . .
O2 Na1 Na2 131.55(6) 2_766 .
N9 Na1 Na2 104.15(6) . .
N5 Na1 Na2 125.11(7) 2_766 .
O3 Na1 Na2 87.57(6) 2_766 .
S1 Na1 Na2 114.80(4) 2_766 .
N8 Na1 Na2 55.80(5) . .
S2 Na1 Na2 44.21(3) . .
O4 Na2 O3 162.43(8) . .
O4 Na2 N1 106.19(8) . .
O3 Na2 N1 81.17(8) . .
O4 Na2 N7 79.06(8) . .
O3 Na2 N7 116.66(8) . .
N1 Na2 N7 95.52(8) . .
O4 Na2 O1 109.53(8) . .
O3 Na2 O1 56.86(7) . .
N1 Na2 O1 71.79(7) . .
N7 Na2 O1 166.06(8) . .
O4 Na2 O6 56.98(6) . .
O3 Na2 O6 119.45(7) . .
N1 Na2 O6 157.52(8) . .
N7 Na2 O6 68.09(7) . .
O1 Na2 O6 125.69(7) . .
O4 Na2 S1 138.48(7) . .
O3 Na2 S1 29.21(5) . .
N1 Na2 S1 68.33(6) . .
N7 Na2 S1 141.15(7) . .
O1 Na2 S1 28.95(4) . .
O6 Na2 S1 134.03(6) . .
O4 Na2 S2 28.50(5) . .
O3 Na2 S2 148.05(6) . .
N1 Na2 S2 130.78(7) . .
N7 Na2 S2 66.51(6) . .
O1 Na2 S2 126.10(6) . .
O6 Na2 S2 29.29(4) . .
S1 Na2 S2 150.24(4) . .
O4 Na2 Na1 80.71(6) . .
O3 Na2 Na1 102.25(6) . .
N1 Na2 Na1 146.12(6) . .
N7 Na2 Na1 52.44(5) . .
O1 Na2 Na1 138.24(5) . .
O6 Na2 Na1 28.73(4) . .
S1 Na2 Na1 127.73(4) . .
S2 Na2 Na1 52.47(3) . .
O1 S1 O2 117.28(12) . .
O1 S1 O3 112.82(12) . .
O2 S1 O3 112.06(11) . .
O1 S1 C1 105.42(11) . .
O2 S1 C1 103.93(12) . .
O3 S1 C1 103.68(11) . .
O1 S1 Na1 154.16(9) . 2_766
O2 S1 Na1 55.13(8) . 2_766
O3 S1 Na1 59.49(8) . 2_766
C1 S1 Na1 100.42(9) . 2_766
O1 S1 Na2 64.19(9) . .
O2 S1 Na2 155.19(9) . .
O3 S1 Na2 52.26(8) . .
C1 S1 Na2 99.01(9) . .
Na1 S1 Na2 111.59(4) 2_766 .
O5 S2 O4 115.62(12) . .
O5 S2 O6 115.11(12) . .
O4 S2 O6 112.09(11) . .
O5 S2 C20 103.50(12) . .
O4 S2 C20 104.41(11) . .
O6 S2 C20 104.37(11) . .
O5 S2 Na2 152.64(9) . .
O4 S2 Na2 49.25(8) . .
O6 S2 Na2 64.99(8) . .
C20 S2 Na2 102.73(9) . .
O5 S2 Na1 110.92(9) . .
O4 S2 Na1 131.89(8) . .
O6 S2 Na1 31.67(8) . .
C20 S2 Na1 75.15(8) . .
Na2 S2 Na1 83.32(4) . .
C4 N1 N2 105.1(2) . .
C4 N1 Na2 122.07(19) . .
N2 N1 Na2 125.39(16) . .
C2 N2 N1 111.8(2) . .
C2 N2 C1 127.9(2) . .
N1 N2 C1 118.8(2) . .
C10 N3 N4 104.6(2) . .
C8 N4 N3 112.3(2) . .
C8 N4 C1 128.4(2) . .
N3 N4 C1 119.1(2) . .
C16 N5 N6 105.0(2) . .
C16 N5 Na1 122.58(17) . 2_766
N6 N5 Na1 122.09(16) . 2_766
C14 N6 N5 111.4(2) . .
C14 N6 C1 126.5(2) . .
N5 N6 C1 121.9(2) . .
C23 N7 N8 104.6(2) . .
C23 N7 Na2 124.34(18) . .
N8 N7 Na2 129.43(15) . .
C21 N8 N7 111.3(2) . .
C21 N8 C20 126.3(2) . .
N7 N8 C20 121.8(2) . .
C21 N8 Na1 96.76(15) . .
N7 N8 Na1 89.54(14) . .
C20 N8 Na1 91.24(14) . .
C29 N9 N10 104.9(2) . .
C29 N9 Na1 133.97(17) . .
N10 N9 Na1 121.12(17) . .
C27 N10 N9 111.8(2) . .
C27 N10 C20 128.9(2) . .
N9 N10 C20 119.3(2) . .
C35 N11 N12 104.5(2) . .
C33 N12 N11 111.6(2) . .
C33 N12 C20 127.6(2) . .
N11 N12 C20 118.2(2) . .
S1 O1 Na2 86.85(10) . .
S1 O2 Na1 94.76(9) . 2_766
S1 O3 Na2 98.53(10) . .
S1 O3 Na1 89.93(9) . 2_766
Na2 O3 Na1 170.16(9) . 2_766
S2 O4 Na2 102.25(10) . .
S2 O6 Na1 128.64(11) . .
S2 O6 Na2 85.72(9) . .
Na1 O6 Na2 116.43(8) . .
N2 C1 N4 108.9(2) . .
N2 C1 N6 108.7(2) . .
N4 C1 N6 109.2(2) . .
N2 C1 S1 110.28(18) . .
N4 C1 S1 109.46(17) . .
N6 C1 S1 110.35(17) . .
N2 C2 C3 106.5(2) . .
C2 C3 C4 105.9(2) . .
N1 C4 C3 110.7(2) . .
N1 C4 C5 120.9(2) . .
C3 C4 C5 128.4(2) . .
C4 C5 C6 110.7(2) . .
C4 C5 C7 111.3(2) . .
C6 C5 C7 111.7(3) . .
N4 C8 C9 106.2(2) . .
C8 C9 C10 105.7(3) . .
N3 C10 C9 111.2(2) . .
N3 C10 C11 119.8(3) . .
C9 C10 C11 129.0(3) . .
C13 C11 C10 111.5(3) . .
C13 C11 C12 111.9(4) . .
C10 C11 C12 111.1(3) . .
N6 C14 C15 106.9(2) . .
C14 C15 C16 106.1(2) . .
N5 C16 C15 110.6(2) . .
N5 C16 C17 121.5(2) . .
C15 C16 C17 127.9(2) . .
C16 C17 C19 111.5(2) . .
C16 C17 C18 109.9(2) . .
C19 C17 C18 110.1(2) . .
N8 C20 N12 111.6(2) . .
N8 C20 N10 106.8(2) . .
N12 C20 N10 109.4(2) . .
N8 C20 S2 111.01(18) . .
N12 C20 S2 108.97(16) . .
N10 C20 S2 109.03(17) . .
C22 C21 N8 107.5(2) . .
C21 C22 C23 105.6(2) . .
N7 C23 C22 111.0(2) . .
N7 C23 C24 120.4(2) . .
C22 C23 C24 128.5(2) . .
C23 C24 C26 111.2(3) . .
C23 C24 C25 110.0(3) . .
C26 C24 C25 111.5(3) . .
N10 C27 C28 106.7(2) . .
C27 C28 C29 105.7(3) . .
N9 C29 C28 110.8(2) . .
N9 C29 C30 119.2(2) . .
C28 C29 C30 129.8(3) . .
C29 C30 C32 112.2(3) . .
C29 C30 C31 109.7(2) . .
C32 C30 C31 112.0(3) . .
C34 C33 N12 106.8(2) . .
C33 C34 C35 105.7(2) . .
N11 C35 C34 111.4(2) . .
N11 C35 C36 121.0(2) . .
C34 C35 C36 127.6(2) . .
C35 C36 C37 111.5(2) . .
C35 C36 C38 110.1(2) . .
C37 C36 C38 110.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O6 2.262(2) .
Na1 O2 2.363(2) 2_766
Na1 N9 2.407(3) .
Na1 N5 2.461(2) 2_766
Na1 O3 2.473(2) 2_766
Na1 S1 2.8700(14) 2_766
Na1 N8 3.058(2) .
Na1 S2 3.3656(16) .
Na1 Na2 4.2152(18) .
Na2 O4 2.294(2) .
Na2 O3 2.365(2) .
Na2 N1 2.478(3) .
Na2 N7 2.521(2) .
Na2 O1 2.667(2) .
Na2 O6 2.689(2) .
Na2 S1 2.9580(16) .
Na2 S2 2.9594(15) .
S1 O1 1.4340(19) .
S1 O2 1.445(2) .
S1 O3 1.460(2) .
S1 C1 1.892(3) .
S1 Na1 2.8700(14) 2_766
S2 O5 1.4331(19) .
S2 O4 1.4448(19) .
S2 O6 1.4517(19) .
S2 C20 1.891(3) .
N1 C4 1.328(3) .
N1 N2 1.367(3) .
N2 C2 1.359(3) .
N2 C1 1.439(3) .
N3 C10 1.320(4) .
N3 N4 1.362(3) .
N4 C8 1.357(3) .
N4 C1 1.448(3) .
N5 C16 1.329(3) .
N5 N6 1.368(3) .
N5 Na1 2.461(2) 2_766
N6 C14 1.355(3) .
N6 C1 1.453(3) .
N7 C23 1.327(3) .
N7 N8 1.372(3) .
N8 C21 1.356(3) .
N8 C20 1.447(3) .
N9 C29 1.330(3) .
N9 N10 1.363(3) .
N10 C27 1.353(3) .
N10 C20 1.453(3) .
N11 C35 1.328(3) .
N11 N12 1.373(3) .
N12 C33 1.367(3) .
N12 C20 1.450(3) .
O2 Na1 2.363(2) 2_766
O3 Na1 2.473(2) 2_766
C2 C3 1.364(4) .
C3 C4 1.412(4) .
C4 C5 1.496(4) .
C5 C6 1.516(4) .
C5 C7 1.521(4) .
C8 C9 1.363(4) .
C9 C10 1.412(4) .
C10 C11 1.501(4) .
C11 C13 1.498(5) .
C11 C12 1.515(5) .
C14 C15 1.354(4) .
C15 C16 1.405(4) .
C16 C17 1.504(4) .
C17 C19 1.523(4) .
C17 C18 1.526(4) .
C21 C22 1.346(4) .
C22 C23 1.413(4) .
C23 C24 1.505(4) .
C24 C26 1.515(4) .
C24 C25 1.524(4) .
C27 C28 1.365(4) .
C28 C29 1.406(4) .
C29 C30 1.505(4) .
C30 C32 1.503(4) .
C30 C31 1.514(4) .
C33 C34 1.357(4) .
C34 C35 1.413(4) .
C35 C36 1.500(4) .
C36 C37 1.524(4) .
C36 C38 1.530(4) .
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
O6 Na1 Na2 O4 -31.75(9) . .
O2 Na1 Na2 O4 153.84(9) 2_766 .
N9 Na1 Na2 O4 24.09(8) . .
N5 Na1 Na2 O4 -92.65(9) 2_766 .
O3 Na1 Na2 O4 -161.59(7) 2_766 .
S1 Na1 Na2 O4 -175.92(6) 2_766 .
N8 Na1 Na2 O4 62.17(7) . .
S2 Na1 Na2 O4 -4.22(5) . .
O6 Na1 Na2 O3 130.61(10) . .
O2 Na1 Na2 O3 -43.80(10) 2_766 .
N9 Na1 Na2 O3 -173.55(8) . .
N5 Na1 Na2 O3 69.71(10) 2_766 .
O3 Na1 Na2 O3 0.77(10) 2_766 .
S1 Na1 Na2 O3 -13.56(7) 2_766 .
N8 Na1 Na2 O3 -135.47(8) . .
S2 Na1 Na2 O3 158.14(7) . .
O6 Na1 Na2 N1 -137.01(15) . .
O2 Na1 Na2 N1 48.58(15) 2_766 .
N9 Na1 Na2 N1 -81.16(13) . .
N5 Na1 Na2 N1 162.10(13) 2_766 .
O3 Na1 Na2 N1 93.16(13) 2_766 .
S1 Na1 Na2 N1 78.83(12) 2_766 .
N8 Na1 Na2 N1 -43.08(12) . .
S2 Na1 Na2 N1 -109.47(12) . .
O6 Na1 Na2 N7 -115.05(11) . .
O2 Na1 Na2 N7 70.54(10) 2_766 .
N9 Na1 Na2 N7 -59.20(9) . .
N5 Na1 Na2 N7 -175.94(10) 2_766 .
O3 Na1 Na2 N7 115.12(9) 2_766 .
S1 Na1 Na2 N7 100.79(8) 2_766 .
N8 Na1 Na2 N7 -21.12(8) . .
S2 Na1 Na2 N7 -87.51(7) . .
O6 Na1 Na2 O1 77.24(11) . .
O2 Na1 Na2 O1 -97.16(11) 2_766 .
N9 Na1 Na2 O1 133.09(10) . .
N5 Na1 Na2 O1 16.35(12) 2_766 .
O3 Na1 Na2 O1 -52.59(10) 2_766 .
S1 Na1 Na2 O1 -66.92(9) 2_766 .
N8 Na1 Na2 O1 171.17(9) . .
S2 Na1 Na2 O1 104.78(9) . .
O2 Na1 Na2 O6 -174.41(12) 2_766 .
N9 Na1 Na2 O6 55.85(10) . .
N5 Na1 Na2 O6 -60.90(11) 2_766 .
O3 Na1 Na2 O6 -129.84(10) 2_766 .
S1 Na1 Na2 O6 -144.16(10) 2_766 .
N8 Na1 Na2 O6 93.93(10) . .
S2 Na1 Na2 O6 27.54(8) . .
O6 Na1 Na2 S1 114.63(10) . .
O2 Na1 Na2 S1 -59.78(9) 2_766 .
N9 Na1 Na2 S1 170.48(7) . .
N5 Na1 Na2 S1 53.73(9) 2_766 .
O3 Na1 Na2 S1 -15.21(7) 2_766 .
S1 Na1 Na2 S1 -29.53(7) 2_766 .
N8 Na1 Na2 S1 -151.44(7) . .
S2 Na1 Na2 S1 142.17(6) . .
O6 Na1 Na2 S2 -27.54(8) . .
O2 Na1 Na2 S2 158.06(8) 2_766 .
N9 Na1 Na2 S2 28.31(6) . .
N5 Na1 Na2 S2 -88.43(8) 2_766 .
O3 Na1 Na2 S2 -157.37(6) 2_766 .
S1 Na1 Na2 S2 -171.70(5) 2_766 .
N8 Na1 Na2 S2 66.39(6) . .
O4 Na2 S1 O1 1.14(12) . .
O3 Na2 S1 O1 -156.79(13) . .
N1 Na2 S1 O1 91.36(10) . .
N7 Na2 S1 O1 162.20(13) . .
O6 Na2 S1 O1 -85.91(11) . .
S2 Na2 S1 O1 -44.78(12) . .
Na1 Na2 S1 O1 -123.34(10) . .
O4 Na2 S1 O2 100.8(2) . .
O3 Na2 S1 O2 -57.2(2) . .
N1 Na2 S1 O2 -169.0(2) . .
N7 Na2 S1 O2 -98.2(2) . .
O1 Na2 S1 O2 99.6(2) . .
O6 Na2 S1 O2 13.7(2) . .
S2 Na2 S1 O2 54.9(2) . .
Na1 Na2 S1 O2 -23.7(2) . .
O4 Na2 S1 O3 157.93(14) . .
N1 Na2 S1 O3 -111.85(11) . .
N7 Na2 S1 O3 -41.01(13) . .
O1 Na2 S1 O3 156.79(13) . .
O6 Na2 S1 O3 70.87(12) . .
S2 Na2 S1 O3 112.01(13) . .
Na1 Na2 S1 O3 33.45(10) . .
O4 Na2 S1 C1 -101.70(12) . .
O3 Na2 S1 C1 100.37(13) . .
N1 Na2 S1 C1 -11.49(10) . .
N7 Na2 S1 C1 59.36(13) . .
O1 Na2 S1 C1 -102.85(12) . .
O6 Na2 S1 C1 171.24(10) . .
S2 Na2 S1 C1 -147.63(11) . .
Na1 Na2 S1 C1 133.82(9) . .
O4 Na2 S1 Na1 153.25(9) . 2_766
O3 Na2 S1 Na1 -4.68(10) . 2_766
N1 Na2 S1 Na1 -116.53(6) . 2_766
N7 Na2 S1 Na1 -45.69(11) . 2_766
O1 Na2 S1 Na1 152.11(9) . 2_766
O6 Na2 S1 Na1 66.19(8) . 2_766
S2 Na2 S1 Na1 107.33(9) . 2_766
Na1 Na2 S1 Na1 28.77(6) . 2_766
O4 Na2 S2 O5 -65.0(2) . .
O3 Na2 S2 O5 80.3(2) . .
N1 Na2 S2 O5 -100.2(2) . .
N7 Na2 S2 O5 -176.51(19) . .
O1 Na2 S2 O5 -3.4(2) . .
O6 Na2 S2 O5 96.8(2) . .
S1 Na2 S2 O5 21.6(2) . .
Na1 Na2 S2 O5 123.77(19) . .
O3 Na2 S2 O4 145.32(16) . .
N1 Na2 S2 O4 -35.20(12) . .
N7 Na2 S2 O4 -111.53(12) . .
O1 Na2 S2 O4 61.59(12) . .
O6 Na2 S2 O4 161.73(13) . .
S1 Na2 S2 O4 86.55(13) . .
Na1 Na2 S2 O4 -171.25(10) . .
O4 Na2 S2 O6 -161.73(13) . .
O3 Na2 S2 O6 -16.41(14) . .
N1 Na2 S2 O6 163.07(12) . .
N7 Na2 S2 O6 86.74(10) . .
O1 Na2 S2 O6 -100.14(11) . .
S1 Na2 S2 O6 -75.18(12) . .
Na1 Na2 S2 O6 27.01(8) . .
O4 Na2 S2 C20 98.17(13) . .
O3 Na2 S2 C20 -116.51(14) . .
N1 Na2 S2 C20 62.97(12) . .
N7 Na2 S2 C20 -13.36(9) . .
O1 Na2 S2 C20 159.76(10) . .
O6 Na2 S2 C20 -100.10(12) . .
S1 Na2 S2 C20 -175.28(11) . .
Na1 Na2 S2 C20 -73.08(8) . .
O4 Na2 S2 Na1 171.25(10) . .
O3 Na2 S2 Na1 -43.43(12) . .
N1 Na2 S2 Na1 136.05(9) . .
N7 Na2 S2 Na1 59.72(6) . .
O1 Na2 S2 Na1 -127.15(7) . .
O6 Na2 S2 Na1 -27.01(8) . .
S1 Na2 S2 Na1 -102.20(9) . .
O6 Na1 S2 O5 -104.22(17) . .
O2 Na1 S2 O5 121.3(2) 2_766 .
N9 Na1 S2 O5 54.59(11) . .
N5 Na1 S2 O5 -38.83(11) 2_766 .
O3 Na1 S2 O5 -126.75(11) 2_766 .
S1 Na1 S2 O5 -135.40(13) 2_766 .
N8 Na1 S2 O5 125.67(11) . .
Na2 Na1 S2 O5 -155.86(9) . .
O6 Na1 S2 O4 60.53(18) . .
O2 Na1 S2 O4 -74.0(3) 2_766 .
N9 Na1 S2 O4 -140.65(12) . .
N5 Na1 S2 O4 125.93(12) 2_766 .
O3 Na1 S2 O4 38.00(13) 2_766 .
S1 Na1 S2 O4 29.35(17) 2_766 .
N8 Na1 S2 O4 -69.57(12) . .
Na2 Na1 S2 O4 8.90(10) . .
O2 Na1 S2 O6 -134.5(3) 2_766 .
N9 Na1 S2 O6 158.82(16) . .
N5 Na1 S2 O6 65.39(16) 2_766 .
O3 Na1 S2 O6 -22.53(16) 2_766 .
S1 Na1 S2 O6 -31.18(17) 2_766 .
N8 Na1 S2 O6 -130.11(16) . .
Na2 Na1 S2 O6 -51.63(15) . .
O6 Na1 S2 C20 156.74(17) . .
O2 Na1 S2 C20 22.2(3) 2_766 .
N9 Na1 S2 C20 -44.45(10) . .
N5 Na1 S2 C20 -137.87(11) 2_766 .
O3 Na1 S2 C20 134.21(11) 2_766 .
S1 Na1 S2 C20 125.56(14) 2_766 .
N8 Na1 S2 C20 26.63(10) . .
Na2 Na1 S2 C20 105.11(9) . .
O6 Na1 S2 Na2 51.63(15) . .
O2 Na1 S2 Na2 -82.9(2) 2_766 .
N9 Na1 S2 Na2 -149.55(7) . .
N5 Na1 S2 Na2 117.03(8) 2_766 .
O3 Na1 S2 Na2 29.10(7) 2_766 .
S1 Na1 S2 Na2 20.45(11) 2_766 .
N8 Na1 S2 Na2 -78.48(6) . .
O4 Na2 N1 C4 -20.6(2) . .
O3 Na2 N1 C4 175.8(2) . .
N7 Na2 N1 C4 59.6(2) . .
O1 Na2 N1 C4 -126.3(2) . .
O6 Na2 N1 C4 18.0(3) . .
S1 Na2 N1 C4 -156.9(2) . .
S2 Na2 N1 C4 -3.9(2) . .
Na1 Na2 N1 C4 77.0(2) . .
O4 Na2 N1 N2 124.67(18) . .
O3 Na2 N1 N2 -38.97(18) . .
N7 Na2 N1 N2 -155.14(18) . .
O1 Na2 N1 N2 18.94(18) . .
O6 Na2 N1 N2 163.19(18) . .
S1 Na2 N1 N2 -11.68(17) . .
S2 Na2 N1 N2 141.31(16) . .
Na1 Na2 N1 N2 -137.81(16) . .
C4 N1 N2 C2 -1.3(3) . .
Na2 N1 N2 C2 -151.24(18) . .
C4 N1 N2 C1 -168.3(2) . .
Na2 N1 N2 C1 41.8(3) . .
C10 N3 N4 C8 1.0(3) . .
C10 N3 N4 C1 177.4(2) . .
C16 N5 N6 C14 0.0(3) . .
Na1 N5 N6 C14 -145.61(18) 2_766 .
C16 N5 N6 C1 -174.5(2) . .
Na1 N5 N6 C1 39.9(3) 2_766 .
O4 Na2 N7 C23 169.8(2) . .
O3 Na2 N7 C23 -18.6(2) . .
N1 Na2 N7 C23 64.3(2) . .
O1 Na2 N7 C23 40.3(4) . .
O6 Na2 N7 C23 -131.6(2) . .
S1 Na2 N7 C23 2.4(3) . .
S2 Na2 N7 C23 -163.4(2) . .
Na1 Na2 N7 C23 -103.6(2) . .
O4 Na2 N7 N8 -27.30(19) . .
O3 Na2 N7 N8 144.36(18) . .
N1 Na2 N7 N8 -132.8(2) . .
O1 Na2 N7 N8 -156.7(3) . .
O6 Na2 N7 N8 31.34(18) . .
S1 Na2 N7 N8 165.36(16) . .
S2 Na2 N7 N8 -0.42(18) . .
Na1 Na2 N7 N8 59.33(18) . .
C23 N7 N8 C21 -1.6(3) . .
Na2 N7 N8 C21 -167.09(17) . .
C23 N7 N8 C20 -173.3(2) . .
Na2 N7 N8 C20 21.2(3) . .
C23 N7 N8 Na1 95.49(17) . .
Na2 N7 N8 Na1 -70.02(17) . .
O6 Na1 N8 C21 -177.83(18) . .
O2 Na1 N8 C21 17.40(18) 2_766 .
N9 Na1 N8 C21 -80.41(17) . .
N5 Na1 N8 C21 -117.2(3) 2_766 .
O3 Na1 N8 C21 85.57(18) 2_766 .
S1 Na1 N8 C21 47.33(18) 2_766 .
S2 Na1 N8 C21 -161.25(18) . .
Na2 Na1 N8 C21 143.04(17) . .
O6 Na1 N8 N7 70.79(13) . .
O2 Na1 N8 N7 -93.98(14) 2_766 .
N9 Na1 N8 N7 168.20(15) . .
N5 Na1 N8 N7 131.4(2) 2_766 .
O3 Na1 N8 N7 -25.81(16) 2_766 .
S1 Na1 N8 N7 -64.06(14) 2_766 .
S2 Na1 N8 N7 87.36(13) . .
Na2 Na1 N8 N7 31.66(11) . .
O6 Na1 N8 C20 -51.05(14) . .
O2 Na1 N8 C20 144.18(14) 2_766 .
N9 Na1 N8 C20 46.37(14) . .
N5 Na1 N8 C20 9.5(3) 2_766 .
O3 Na1 N8 C20 -147.65(14) 2_766 .
S1 Na1 N8 C20 174.10(13) 2_766 .
S2 Na1 N8 C20 -34.48(12) . .
Na2 Na1 N8 C20 -90.18(14) . .
O6 Na1 N9 C29 -142.3(2) . .
O2 Na1 N9 C29 46.4(3) 2_766 .
N5 Na1 N9 C29 -39.1(3) 2_766 .
O3 Na1 N9 C29 35.4(5) 2_766 .
S1 Na1 N9 C29 36.1(3) 2_766 .
N8 Na1 N9 C29 153.4(3) . .
S2 Na1 N9 C29 -149.3(3) . .
Na2 Na1 N9 C29 -170.7(2) . .
O6 Na1 N9 N10 38.28(18) . .
O2 Na1 N9 N10 -133.01(18) 2_766 .
N5 Na1 N9 N10 141.43(18) 2_766 .
O3 Na1 N9 N10 -144.0(3) 2_766 .
S1 Na1 N9 N10 -143.34(15) 2_766 .
N8 Na1 N9 N10 -26.05(17) . .
S2 Na1 N9 N10 31.24(16) . .
Na2 Na1 N9 N10 9.87(19) . .
C29 N9 N10 C27 0.5(3) . .
Na1 N9 N10 C27 -179.91(17) . .
C29 N9 N10 C20 -178.6(2) . .
Na1 N9 N10 C20 1.0(3) . .
C35 N11 N12 C33 3.0(3) . .
C35 N11 N12 C20 166.2(2) . .
O2 S1 O1 Na2 -152.26(10) . .
O3 S1 O1 Na2 -19.76(11) . .
C1 S1 O1 Na2 92.70(10) . .
Na1 S1 O1 Na2 -86.5(2) 2_766 .
O4 Na2 O1 S1 -179.20(9) . .
O3 Na2 O1 S1 13.28(8) . .
N1 Na2 O1 S1 -77.97(9) . .
N7 Na2 O1 S1 -52.8(3) . .
O6 Na2 O1 S1 118.00(9) . .
S2 Na2 O1 S1 154.36(7) . .
Na1 Na2 O1 S1 82.75(11) . .
O1 S1 O2 Na1 151.04(10) . 2_766
O3 S1 O2 Na1 18.20(12) . 2_766
C1 S1 O2 Na1 -93.11(10) . 2_766
Na2 S1 O2 Na1 64.0(2) . 2_766
O1 S1 O3 Na2 22.64(13) . .
O2 S1 O3 Na2 157.65(10) . .
C1 S1 O3 Na2 -90.89(11) . .
Na1 S1 O3 Na2 174.95(10) 2_766 .
O1 S1 O3 Na1 -152.31(9) . 2_766
O2 S1 O3 Na1 -17.30(12) . 2_766
C1 S1 O3 Na1 94.16(10) . 2_766
Na2 S1 O3 Na1 -174.95(10) . 2_766
O4 Na2 O3 S1 -55.6(3) . .
N1 Na2 O3 S1 60.80(10) . .
N7 Na2 O3 S1 152.57(9) . .
O1 Na2 O3 S1 -13.17(8) . .
O6 Na2 O3 S1 -128.74(9) . .
S2 Na2 O3 S1 -119.60(11) . .
Na1 Na2 O3 S1 -153.51(8) . .
O4 Na2 O3 Na1 93.4(6) . 2_766
N1 Na2 O3 Na1 -150.2(6) . 2_766
N7 Na2 O3 Na1 -58.4(6) . 2_766
O1 Na2 O3 Na1 135.8(6) . 2_766
O6 Na2 O3 Na1 20.3(6) . 2_766
S1 Na2 O3 Na1 149.0(6) . 2_766
S2 Na2 O3 Na1 29.4(6) . 2_766
Na1 Na2 O3 Na1 -4.5(6) . 2_766
O5 S2 O4 Na2 152.49(10) . .
O6 S2 O4 Na2 17.85(13) . .
C20 S2 O4 Na2 -94.53(11) . .
Na1 S2 O4 Na2 -11.71(14) . .
O3 Na2 O4 S2 -94.2(3) . .
N1 Na2 O4 S2 152.97(10) . .
N7 Na2 O4 S2 60.33(10) . .
O1 Na2 O4 S2 -131.05(9) . .
O6 Na2 O4 S2 -10.54(8) . .
S1 Na2 O4 S2 -131.64(9) . .
Na1 Na2 O4 S2 7.02(8) . .
O5 S2 O6 Na1 89.50(16) . .
O4 S2 O6 Na1 -135.62(13) . .
C20 S2 O6 Na1 -23.21(17) . .
Na2 S2 O6 Na1 -120.77(15) . .
O5 S2 O6 Na2 -149.73(10) . .
O4 S2 O6 Na2 -14.85(11) . .
C20 S2 O6 Na2 97.56(10) . .
Na1 S2 O6 Na2 120.77(15) . .
O2 Na1 O6 S2 124.3(3) 2_766 .
N9 Na1 O6 S2 -19.27(15) . .
N5 Na1 O6 S2 -120.60(15) 2_766 .
O3 Na1 O6 S2 161.28(13) 2_766 .
S1 Na1 O6 S2 162.46(10) 2_766 .
N8 Na1 O6 S2 40.91(13) . .
Na2 Na1 O6 S2 106.89(17) . .
O2 Na1 O6 Na2 17.4(4) 2_766 .
N9 Na1 O6 Na2 -126.16(9) . .
N5 Na1 O6 Na2 132.51(9) 2_766 .
O3 Na1 O6 Na2 54.39(10) 2_766 .
S1 Na1 O6 Na2 55.57(13) 2_766 .
N8 Na1 O6 Na2 -65.98(8) . .
S2 Na1 O6 Na2 -106.89(17) . .
O4 Na2 O6 S2 10.27(7) . .
O3 Na2 O6 S2 170.11(9) . .
N1 Na2 O6 S2 -35.2(2) . .
N7 Na2 O6 S2 -80.73(9) . .
O1 Na2 O6 S2 101.66(10) . .
S1 Na2 O6 S2 138.14(8) . .
Na1 Na2 O6 S2 -131.46(13) . .
O4 Na2 O6 Na1 141.73(11) . .
O3 Na2 O6 Na1 -58.43(11) . .
N1 Na2 O6 Na1 96.2(2) . .
N7 Na2 O6 Na1 50.73(9) . .
O1 Na2 O6 Na1 -126.88(9) . .
S1 Na2 O6 Na1 -90.41(10) . .
S2 Na2 O6 Na1 131.46(13) . .
C2 N2 C1 N4 24.5(3) . .
N1 N2 C1 N4 -170.9(2) . .
C2 N2 C1 N6 -94.3(3) . .
N1 N2 C1 N6 70.3(3) . .
C2 N2 C1 S1 144.6(2) . .
N1 N2 C1 S1 -50.8(3) . .
C8 N4 C1 N2 -120.9(3) . .
N3 N4 C1 N2 63.3(3) . .
C8 N4 C1 N6 -2.4(3) . .
N3 N4 C1 N6 -178.2(2) . .
C8 N4 C1 S1 118.4(2) . .
N3 N4 C1 S1 -57.3(3) . .
C14 N6 C1 N2 19.5(4) . .
N5 N6 C1 N2 -166.9(2) . .
C14 N6 C1 N4 -99.1(3) . .
N5 N6 C1 N4 74.5(3) . .
C14 N6 C1 S1 140.6(2) . .
N5 N6 C1 S1 -45.8(3) . .
O1 S1 C1 N2 -32.0(2) . .
O2 S1 C1 N2 -155.98(17) . .
O3 S1 C1 N2 86.72(18) . .
Na1 S1 C1 N2 147.61(16) 2_766 .
Na2 S1 C1 N2 33.54(18) . .
O1 S1 C1 N4 87.70(19) . .
O2 S1 C1 N4 -36.23(19) . .
O3 S1 C1 N4 -153.53(17) . .
Na1 S1 C1 N4 -92.64(17) 2_766 .
Na2 S1 C1 N4 153.28(15) . .
O1 S1 C1 N6 -152.15(18) . .
O2 S1 C1 N6 83.91(19) . .
O3 S1 C1 N6 -33.4(2) . .
Na1 S1 C1 N6 27.50(19) 2_766 .
Na2 S1 C1 N6 -86.58(18) . .
N1 N2 C2 C3 1.4(3) . .
C1 N2 C2 C3 166.9(2) . .
N2 C2 C3 C4 -0.9(3) . .
N2 N1 C4 C3 0.7(3) . .
Na2 N1 C4 C3 151.88(18) . .
N2 N1 C4 C5 -179.8(2) . .
Na2 N1 C4 C5 -28.6(3) . .
C2 C3 C4 N1 0.1(3) . .
C2 C3 C4 C5 -179.4(3) . .
N1 C4 C5 C6 -101.8(3) . .
C3 C4 C5 C6 77.7(3) . .
N1 C4 C5 C7 133.3(3) . .
C3 C4 C5 C7 -47.2(4) . .
N3 N4 C8 C9 -1.1(3) . .
C1 N4 C8 C9 -177.0(2) . .
N4 C8 C9 C10 0.7(3) . .
N4 N3 C10 C9 -0.5(3) . .
N4 N3 C10 C11 179.8(2) . .
C8 C9 C10 N3 -0.1(3) . .
C8 C9 C10 C11 179.6(3) . .
N3 C10 C11 C13 -88.5(4) . .
C9 C10 C11 C13 91.8(4) . .
N3 C10 C11 C12 145.8(3) . .
C9 C10 C11 C12 -33.8(5) . .
N5 N6 C14 C15 -0.1(3) . .
C1 N6 C14 C15 174.0(3) . .
N6 C14 C15 C16 0.2(3) . .
N6 N5 C16 C15 0.1(3) . .
Na1 N5 C16 C15 145.51(19) 2_766 .
N6 N5 C16 C17 180.0(2) . .
Na1 N5 C16 C17 -34.6(3) 2_766 .
C14 C15 C16 N5 -0.2(3) . .
C14 C15 C16 C17 180.0(3) . .
N5 C16 C17 C19 124.3(3) . .
C15 C16 C17 C19 -55.8(4) . .
N5 C16 C17 C18 -113.3(3) . .
C15 C16 C17 C18 66.5(4) . .
C21 N8 C20 N12 -82.3(3) . .
N7 N8 C20 N12 88.2(3) . .
Na1 N8 C20 N12 178.39(18) . .
C21 N8 C20 N10 37.2(3) . .
N7 N8 C20 N10 -152.3(2) . .
Na1 N8 C20 N10 -62.12(17) . .
C21 N8 C20 S2 155.9(2) . .
N7 N8 C20 S2 -33.6(3) . .
Na1 N8 C20 S2 56.61(14) . .
C33 N12 C20 N8 -160.8(3) . .
N11 N12 C20 N8 39.1(3) . .
C33 N12 C20 N10 81.2(3) . .
N11 N12 C20 N10 -78.8(3) . .
C33 N12 C20 S2 -37.9(3) . .
N11 N12 C20 S2 162.06(18) . .
C27 N10 C20 N8 -124.1(3) . .
N9 N10 C20 N8 54.8(3) . .
C27 N10 C20 N12 -3.2(3) . .
N9 N10 C20 N12 175.7(2) . .
C27 N10 C20 S2 115.9(3) . .
N9 N10 C20 S2 -65.2(2) . .
O5 S2 C20 N8 -160.14(17) . .
O4 S2 C20 N8 78.47(19) . .
O6 S2 C20 N8 -39.3(2) . .
Na2 S2 C20 N8 27.74(18) . .
Na1 S2 C20 N8 -51.70(16) . .
O5 S2 C20 N12 76.56(19) . .
O4 S2 C20 N12 -44.8(2) . .
O6 S2 C20 N12 -162.64(17) . .
Na2 S2 C20 N12 -95.57(17) . .
Na1 S2 C20 N12 -175.00(19) . .
O5 S2 C20 N10 -42.77(18) . .
O4 S2 C20 N10 -164.16(16) . .
O6 S2 C20 N10 78.03(18) . .
Na2 S2 C20 N10 145.11(14) . .
Na1 S2 C20 N10 65.67(15) . .
N7 N8 C21 C22 1.4(3) . .
C20 N8 C21 C22 172.7(2) . .
Na1 N8 C21 C22 -90.7(2) . .
N8 C21 C22 C23 -0.7(3) . .
N8 N7 C23 C22 1.1(3) . .
Na2 N7 C23 C22 167.60(17) . .
N8 N7 C23 C24 -174.9(2) . .
Na2 N7 C23 C24 -8.4(3) . .
C21 C22 C23 N7 -0.3(3) . .
C21 C22 C23 C24 175.3(3) . .
N7 C23 C24 C26 -147.7(3) . .
C22 C23 C24 C26 37.1(4) . .
N7 C23 C24 C25 88.3(3) . .
C22 C23 C24 C25 -86.9(4) . .
N9 N10 C27 C28 -0.5(3) . .
C20 N10 C27 C28 178.5(2) . .
N10 C27 C28 C29 0.2(3) . .
N10 N9 C29 C28 -0.3(3) . .
Na1 N9 C29 C28 -179.85(19) . .
N10 N9 C29 C30 176.1(2) . .
Na1 N9 C29 C30 -3.5(4) . .
C27 C28 C29 N9 0.1(3) . .
C27 C28 C29 C30 -175.8(3) . .
N9 C29 C30 C32 139.5(3) . .
C28 C29 C30 C32 -44.9(4) . .
N9 C29 C30 C31 -95.4(4) . .
C28 C29 C30 C31 80.2(4) . .
N11 N12 C33 C34 -2.8(3) . .
C20 N12 C33 C34 -163.9(3) . .
N12 C33 C34 C35 1.3(3) . .
N12 N11 C35 C34 -2.2(3) . .
N12 N11 C35 C36 177.8(2) . .
C33 C34 C35 N11 0.6(3) . .
C33 C34 C35 C36 -179.4(3) . .
N11 C35 C36 C37 -113.0(3) . .
C34 C35 C36 C37 67.0(4) . .
N11 C35 C36 C38 124.4(3) . .
C34 C35 C36 C38 -55.6(4) . .
