#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/06/4000684.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_4000684
loop_
_publ_author_name
'Olivier LeBel'
'Marie-Eve Perron'
'Thierry Maris'
'Sylvia F. Zalzal'
'Antonio Nanci'
'James D. Wuest'
_publ_section_title
;
 A New Class of Selective Low-Molecular-Weight Gelators Based on Salts of
 Diaminotriazinecarboxylic Acids
;
_journal_name_full               'Chem. Mater.'
_journal_page_first              3616
_journal_page_last               3626
_journal_paper_doi               10.1021/cm049234y
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C22 H28 N5 Na O4 S2'
_chemical_formula_weight         513.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0208(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8524(3)
_cell_length_b                   10.4636(2)
_cell_length_c                   15.8729(3)
_cell_measurement_reflns_used    6688
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.47
_cell_measurement_theta_min      2.88
_cell_volume                     2542.93(8)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31713
_diffrn_reflns_theta_full        68.05
_diffrn_reflns_theta_max         68.05
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0.87
_diffrn_standards_number         86
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.6600
_exptl_absorpt_correction_T_min  0.5600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00029(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                3263
_reflns_number_total             4580
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw903
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4000684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.54328(14) 0.9753(2) 0.22166(14) 0.0191(5) Uani 1 1 d .
C2 C 0.44347(14) 0.9599(2) 0.20262(14) 0.0179(5) Uani 1 1 d .
C3 C 0.32641(13) 0.8446(2) 0.21436(14) 0.0185(5) Uani 1 1 d .
C4 C 0.30690(14) 1.0358(2) 0.14727(14) 0.0194(5) Uani 1 1 d .
C5 C 0.20942(14) 0.6960(2) 0.22784(14) 0.0199(5) Uani 1 1 d .
C6 C 0.18835(14) 0.5692(2) 0.20627(15) 0.0230(6) Uani 1 1 d .
H6 H 0.2314 0.5122 0.2001 0.028 Uiso 1 1 calc R
C7 C 0.10283(15) 0.5278(3) 0.19400(15) 0.0274(6) Uani 1 1 d .
H7 H 0.0895 0.4423 0.1809 0.033 Uiso 1 1 calc R
C8 C 0.03675(15) 0.6110(3) 0.20092(15) 0.0270(6) Uani 1 1 d .
C9 C 0.05942(15) 0.7362(3) 0.22457(16) 0.0275(6) Uani 1 1 d .
H9 H 0.0163 0.7930 0.2308 0.033 Uiso 1 1 calc R
N6 N 0.25765(11) 1.13229(19) 0.10369(12) 0.0221(5) Uani 1 1 d .
H6A H 0.2868 1.1901 0.0849 0.027 Uiso 1 1 calc .
C10 C 0.14499(14) 0.7791(3) 0.23916(15) 0.0250(6) Uani 1 1 d .
H10 H 0.1590 0.8630 0.2564 0.030 Uiso 1 1 calc R
C11 C -0.05706(15) 0.5677(3) 0.18258(17) 0.0355(7) Uani 1 1 d .
H11A H -0.0628 0.4845 0.1563 0.053 Uiso 1 1 calc R
H11B H -0.0938 0.6271 0.1436 0.053 Uiso 1 1 calc R
H11C H -0.0743 0.5641 0.2362 0.053 Uiso 1 1 calc R
C12 C 0.16675(14) 1.1549(2) 0.08358(14) 0.0221(6) Uani 1 1 d .
C13 C 0.10590(15) 1.0720(3) 0.10140(16) 0.0293(6) Uani 1 1 d .
H13 H 0.1235 0.9935 0.1275 0.035 Uiso 1 1 calc R
C14 C 0.01793(15) 1.1066(3) 0.07998(16) 0.0327(7) Uani 1 1 d .
H14 H -0.0224 1.0505 0.0930 0.039 Uiso 1 1 calc R
C15 C -0.01120(15) 1.2219(3) 0.03997(15) 0.0279(6) Uani 1 1 d .
C16 C 0.05060(15) 1.3023(3) 0.02132(16) 0.0308(6) Uani 1 1 d .
H16 H 0.0327 1.3796 -0.0065 0.037 Uiso 1 1 calc R
C17 C 0.13813(15) 1.2711(3) 0.04282(15) 0.0275(6) Uani 1 1 d .
H17 H 0.1783 1.3278 0.0301 0.033 Uiso 1 1 calc R
N5 N 0.29728(11) 0.73461(19) 0.23998(12) 0.0199(5) Uani 1 1 d .
H5 H 0.3365 0.6815 0.2669 0.024 Uiso 1 1 calc .
C18 C -0.10684(16) 1.2563(3) 0.01649(18) 0.0381(7) Uani 1 1 d .
H18A H -0.1147 1.3399 -0.0093 0.057 Uiso 1 1 calc R
H18B H -0.1276 1.2559 0.0682 0.057 Uiso 1 1 calc R
H18C H -0.1391 1.1950 -0.0244 0.057 Uiso 1 1 calc R
C20 C 0.34844(16) 0.8858(3) 0.55615(16) 0.0317(6) Uani 1 1 d .
H20A H 0.3930 0.8464 0.6014 0.048 Uiso 1 1 calc R
H20B H 0.2922 0.8682 0.5657 0.048 Uiso 1 1 calc R
H20C H 0.3578 0.9765 0.5570 0.048 Uiso 1 1 calc R
C21 C 0.34270(17) 0.6573(3) 0.47483(17) 0.0334(7) Uani 1 1 d .
H21A H 0.3475 0.6078 0.4254 0.050 Uiso 1 1 calc R
H21B H 0.2869 0.6420 0.4861 0.050 Uiso 1 1 calc R
H21C H 0.3883 0.6331 0.5250 0.050 Uiso 1 1 calc R
C30 C 0.60430(17) 0.8601(3) 0.62987(16) 0.0338(7) Uani 1 1 d .
H30A H 0.6567 0.9099 0.6484 0.051 Uiso 1 1 calc R
H30B H 0.5888 0.8261 0.6800 0.051 Uiso 1 1 calc R
H30C H 0.5578 0.9132 0.5974 0.051 Uiso 1 1 calc R
C31 C 0.72193(16) 0.6763(3) 0.63329(17) 0.0387(7) Uani 1 1 d .
H31A H 0.7449 0.6085 0.6050 0.058 Uiso 1 1 calc R
H31B H 0.7112 0.6449 0.6864 0.058 Uiso 1 1 calc R
H31C H 0.7633 0.7451 0.6463 0.058 Uiso 1 1 calc R
N1 N 0.41497(11) 0.85318(19) 0.23142(11) 0.0185(4) Uani 1 1 d .
N2 N 0.39462(11) 1.05522(18) 0.15997(11) 0.0183(4) Uani 1 1 d .
N3 N 0.27002(11) 0.93399(19) 0.17318(12) 0.0195(4) Uani 1 1 d .
Na1 Na 0.52501(5) 0.75491(9) 0.35534(5) 0.0210(2) Uani 1 1 d .
O1 O 0.58912(9) 0.89467(17) 0.27020(10) 0.0231(4) Uani 1 1 d .
O2 O 0.56884(9) 1.07005(16) 0.18576(10) 0.0220(4) Uani 1 1 d .
O20 O 0.44507(10) 0.83982(16) 0.44741(10) 0.0272(4) Uani 1 1 d .
O30 O 0.64641(10) 0.79375(17) 0.48569(10) 0.0253(4) Uani 1 1 d .
S20 S 0.35284(4) 0.82299(7) 0.45266(4) 0.02532(17) Uani 1 1 d .
S30 S 0.62209(4) 0.73254(6) 0.56284(4) 0.02455(17) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 127.5(2) . . y
O1 C1 C2 117.2(2) . . y
O2 C1 C2 115.32(19) . . y
N1 C2 N2 126.7(2) . . y
N1 C2 C1 116.37(19) . . y
N2 C2 C1 116.9(2) . . y
N3 C3 N5 120.52(19) . . y
N3 C3 N1 125.0(2) . . y
N5 C3 N1 114.5(2) . . y
N3 C4 N6 120.9(2) . . y
N3 C4 N2 125.8(2) . . y
N6 C4 N2 113.3(2) . . y
C10 C5 C6 119.5(2) . . y
C10 C5 N5 122.4(2) . . y
C6 C5 N5 118.1(2) . . y
C7 C6 C5 119.8(2) . . y
C6 C7 C8 121.5(3) . . y
C9 C8 C7 117.8(2) . . y
C9 C8 C11 120.7(2) . . y
C7 C8 C11 121.5(3) . . y
C8 C9 C10 121.6(2) . . y
C4 N6 C12 131.4(2) . . y
C5 C10 C9 119.7(2) . . y
C13 C12 C17 118.8(2) . . y
C13 C12 N6 125.0(2) . . y
C17 C12 N6 116.1(2) . . y
C12 C13 C14 119.6(2) . . y
C15 C14 C13 122.1(2) . . y
C16 C15 C14 117.3(2) . . y
C16 C15 C18 121.7(2) . . y
C14 C15 C18 121.0(2) . . y
C17 C16 C15 121.8(3) . . y
C16 C17 C12 120.4(2) . . y
C3 N5 C5 127.43(19) . . y
C2 N1 C3 114.33(19) . . y
C2 N1 Na1 112.82(13) . . y
C3 N1 Na1 127.24(15) . . y
C2 N2 C4 113.44(19) . . y
C2 N2 Na1 115.61(14) . 2_655 y
C4 N2 Na1 129.51(15) . 2_655 y
C4 N3 C3 114.73(19) . . y
O20 Na1 O1 119.92(7) . . y
O20 Na1 O2 94.41(6) . 2_645 y
O1 Na1 O2 131.10(6) . 2_645 y
O20 Na1 O30 81.08(6) . . y
O1 Na1 O30 91.14(6) . . y
O2 Na1 O30 130.39(7) 2_645 . y
O20 Na1 N1 87.40(6) . . y
O1 Na1 N1 67.28(6) . . y
O2 Na1 N1 82.03(6) 2_645 . y
O30 Na1 N1 146.07(7) . . y
O20 Na1 N2 138.73(7) . 2_645 y
O1 Na1 N2 98.91(6) . 2_645 y
O2 Na1 N2 66.32(6) 2_645 2_645 y
O30 Na1 N2 84.98(6) . 2_645 y
N1 Na1 N2 122.75(7) . 2_645 y
O20 Na1 S30 65.63(5) . . y
O1 Na1 S30 117.15(5) . . y
O2 Na1 S30 108.08(5) 2_645 . y
O30 Na1 S30 26.33(4) . . y
N1 Na1 S30 151.45(6) . . y
N2 Na1 S30 85.35(5) 2_645 . y
C1 O1 Na1 120.01(14) . . y
C1 O2 Na1 120.13(14) . 2_655 y
S20 O20 Na1 133.18(10) . . y
S30 O30 Na1 107.53(8) . . y
O20 S20 C21 105.35(11) . . y
O20 S20 C20 106.22(11) . . y
C21 S20 C20 98.57(13) . . y
O30 S30 C30 106.24(11) . . y
O30 S30 C31 105.99(11) . . y
C30 S30 C31 97.21(13) . . y
O30 S30 Na1 46.14(6) . . y
C30 S30 Na1 116.41(9) . . y
C31 S30 Na1 139.99(10) . . y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.242(3) . y
C1 O2 1.262(3) . y
C1 C2 1.541(3) . y
C2 N1 1.329(3) . y
C2 N2 1.335(3) . y
C3 N3 1.341(3) . y
C3 N5 1.341(3) . y
C3 N1 1.362(3) . y
C4 N3 1.331(3) . y
C4 N6 1.352(3) . y
C4 N2 1.367(3) . y
C5 C10 1.388(3) . y
C5 C6 1.389(3) . y
C5 N5 1.415(3) . y
C6 C7 1.388(3) . y
C7 C8 1.389(4) . y
C8 C9 1.384(4) . y
C8 C11 1.509(3) . y
C9 C10 1.390(3) . y
N6 C12 1.413(3) . y
C12 C13 1.380(3) . y
C12 C17 1.397(3) . y
C13 C14 1.395(3) . y
C14 C15 1.385(4) . y
C15 C16 1.381(4) . y
C15 C18 1.508(3) . y
C16 C17 1.379(3) . y
C20 S20 1.787(2) . y
C21 S20 1.784(3) . y
C30 S30 1.774(3) . y
C31 S30 1.785(2) . y
N1 Na1 2.4880(19) . y
N2 Na1 2.492(2) 2_655 y
Na1 O20 2.3433(18) . y
Na1 O1 2.3895(18) . y
Na1 O2 2.4243(18) 2_645 y
Na1 O30 2.4670(17) . y
Na1 N2 2.492(2) 2_645 y
Na1 S30 3.2626(10) . y
O2 Na1 2.4243(18) 2_655 y
O20 S20 1.4962(16) . y
O30 S30 1.5176(17) . y
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
_geom_torsion_publ_flag
O1 C1 C2 N1 -7.7(3) . . y
O2 C1 C2 N1 172.59(19) . . y
O1 C1 C2 N2 171.6(2) . . y
O2 C1 C2 N2 -8.2(3) . . y
C10 C5 C6 C7 1.7(3) . . y
N5 C5 C6 C7 179.9(2) . . y
C5 C6 C7 C8 1.4(4) . . y
C6 C7 C8 C9 -3.0(4) . . y
C6 C7 C8 C11 176.5(2) . . y
C7 C8 C9 C10 1.4(4) . . y
C11 C8 C9 C10 -178.0(2) . . y
N3 C4 N6 C12 6.2(4) . . y
N2 C4 N6 C12 -174.2(2) . . y
C6 C5 C10 C9 -3.2(3) . . y
N5 C5 C10 C9 178.7(2) . . y
C8 C9 C10 C5 1.6(4) . . y
C4 N6 C12 C13 -4.7(4) . . y
C4 N6 C12 C17 175.1(2) . . y
C17 C12 C13 C14 -1.2(4) . . y
N6 C12 C13 C14 178.6(2) . . y
C12 C13 C14 C15 0.8(4) . . y
C13 C14 C15 C16 0.3(4) . . y
C13 C14 C15 C18 179.2(2) . . y
C14 C15 C16 C17 -1.2(4) . . y
C18 C15 C16 C17 179.9(2) . . y
C15 C16 C17 C12 0.9(4) . . y
C13 C12 C17 C16 0.3(4) . . y
N6 C12 C17 C16 -179.4(2) . . y
N3 C3 N5 C5 1.0(3) . . y
N1 C3 N5 C5 -177.0(2) . . y
C10 C5 N5 C3 -41.8(3) . . y
C6 C5 N5 C3 140.1(2) . . y
N2 C2 N1 C3 -0.2(3) . . y
C1 C2 N1 C3 178.99(18) . . y
N2 C2 N1 Na1 -155.77(18) . . y
C1 C2 N1 Na1 23.4(2) . . y
N3 C3 N1 C2 -0.7(3) . . y
N5 C3 N1 C2 177.26(19) . . y
N3 C3 N1 Na1 150.69(17) . . y
N5 C3 N1 Na1 -31.3(3) . . y
N1 C2 N2 C4 0.6(3) . . y
C1 C2 N2 C4 -178.60(18) . . y
N1 C2 N2 Na1 168.19(17) . 2_655 y
C1 C2 N2 Na1 -11.0(2) . 2_655 y
N3 C4 N2 C2 -0.1(3) . . y
N6 C4 N2 C2 -179.70(19) . . y
N3 C4 N2 Na1 -165.62(17) . 2_655 y
N6 C4 N2 Na1 14.8(3) . 2_655 y
N6 C4 N3 C3 178.9(2) . . y
N2 C4 N3 C3 -0.6(3) . . y
N5 C3 N3 C4 -176.8(2) . . y
N1 C3 N3 C4 1.1(3) . . y
C2 N1 Na1 O20 102.58(15) . . y
C3 N1 Na1 O20 -49.20(19) . . y
C2 N1 Na1 O1 -21.49(14) . . y
C3 N1 Na1 O1 -173.3(2) . . y
C2 N1 Na1 O2 -162.59(15) . 2_645 y
C3 N1 Na1 O2 45.63(19) . 2_645 y
C2 N1 Na1 O30 32.8(2) . . y
C3 N1 Na1 O30 -118.99(19) . . y
C2 N1 Na1 N2 -107.50(15) . 2_645 y
C3 N1 Na1 N2 100.72(19) . 2_645 y
C2 N1 Na1 S30 83.92(18) . . y
C3 N1 Na1 S30 -67.9(2) . . y
O2 C1 O1 Na1 165.62(18) . . y
C2 C1 O1 Na1 -14.1(3) . . y
O20 Na1 O1 C1 -53.72(18) . . y
O2 Na1 O1 C1 74.59(19) 2_645 . y
O30 Na1 O1 C1 -134.07(17) . . y
N1 Na1 O1 C1 18.97(16) . . y
N2 Na1 O1 C1 140.84(17) 2_645 . y
S30 Na1 O1 C1 -129.84(16) . . y
O1 C1 O2 Na1 -155.17(19) . 2_655 y
C2 C1 O2 Na1 24.5(2) . 2_655 y
O1 Na1 O20 S20 121.18(13) . . y
O2 Na1 O20 S20 -22.44(14) 2_645 . y
O30 Na1 O20 S20 -152.67(14) . . y
N1 Na1 O20 S20 59.36(14) . . y
N2 Na1 O20 S20 -80.93(16) 2_645 . y
S30 Na1 O20 S20 -130.31(14) . . y
O20 Na1 O30 S30 51.37(9) . . y
O1 Na1 O30 S30 171.49(9) . . y
O2 Na1 O30 S30 -36.83(13) 2_645 . y
N1 Na1 O30 S30 122.98(12) . . y
N2 Na1 O30 S30 -89.66(10) 2_645 . y
Na1 O20 S20 C21 61.50(16) . . y
Na1 O20 S20 C20 165.43(14) . . y
Na1 O30 S30 C30 -111.25(11) . . y
Na1 O30 S30 C31 146.07(12) . . y
O20 Na1 S30 O30 -122.09(11) . . y
O1 Na1 S30 O30 -9.57(10) . . y
O2 Na1 S30 O30 151.29(11) 2_645 . y
N1 Na1 S30 O30 -101.54(15) . . y
N2 Na1 S30 O30 88.07(10) 2_645 . y
O20 Na1 S30 C30 -34.62(11) . . y
O1 Na1 S30 C30 77.90(12) . . y
O2 Na1 S30 C30 -121.24(11) 2_645 . y
O30 Na1 S30 C30 87.47(14) . . y
N1 Na1 S30 C30 -14.07(16) . . y
N2 Na1 S30 C30 175.54(11) 2_645 . y
O20 Na1 S30 C31 -178.67(16) . . y
O1 Na1 S30 C31 -66.15(17) . . y
O2 Na1 S30 C31 94.71(16) 2_645 . y
O30 Na1 S30 C31 -56.58(18) . . y
N1 Na1 S30 C31 -158.12(18) . . y
N2 Na1 S30 C31 31.49(16) 2_645 . y
