data_global
_journal_name_full               'Green Chemistry'

_journal_coden_Cambridge         1048

_publ_contact_author_name        'Hiram Isaac Beltran Conde'
_publ_contact_author_address     
;
Programa de Ingenieria Molecular, Instituto Mexicano del Petroleo,
Eje Central Lazaro Cardenas 152, Col. San Bartolo Atepehuacan,
C. P. 07730, Mexico, D. F.
;

_publ_contact_author_email       HBELTRAN@MERCURIO.RED.CINVESTAV.MX

_publ_contact_author_phone       (52)55-91757399
_publ_contact_author_fax         (52)55-91756239
_publ_section_title              
;
Strecker Intermediates as Non-Pollutant Scavengers for Cyanides
;

_publ_section_abstract           
;
Using a series of five bis(aminomethyl)ethers, a fast and efficient
transformation of sodium cyanide to sodium N-2-hydroxyethylglycinates is
reported, where the starting materials are prototypes for application in the
mining and oil industries to diminish the pollution of the tailings derived
from their processes.
;
_publ_requested_category         FM
loop_
_publ_author_name
'Hiram Beltran'
'Fernando Godinez-Salomon'
'Jose M. Hallen-Lopez'
'Herbert Hopfl'
;
A.Morales-Pacheco
;
'Luis S. Zamudio-Rivera'

data_anisecm
_database_code_depnum_ccdc_archive 'CCDC 255743'

_audit_creation_date             2005-08-01T23:45:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C12 H22 N Na O6'
_chemical_formula_weight         299.3
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 62'
_symmetry_space_group_name_Hall  'P 62'
_symmetry_Int_Tables_number      171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'

_cell_length_a                   21.1806(15)
_cell_length_b                   21.1806(15)
_cell_length_c                   5.6912(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2211.1(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_number            21426
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             1441
_reflns_number_gt                1429
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_molecular_graphics2   'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material2 'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+3.3684P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1441
_refine_ls_number_parameters     252
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          1.247
_refine_ls_shift/su_mean         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.059

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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_
_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
Na1 Na 0.24881(9) 0.23738(9) 0.0567(7) 0.0287(5) Uani 1 1 d . . .
N1 N 0.35311(19) 0.34102(19) -0.1767(7) 0.0230(9) Uani 1 1 d . . .
O1 O 0.24860(17) 0.35076(16) 0.0982(6) 0.0238(7) Uani 1 1 d . . .
O2 O 0.29457(19) 0.19266(18) -0.2282(7) 0.0311(8) Uani 1 1 d . . .
O3 O 0.28818(19) 0.19889(19) 0.3815(7) 0.0307(8) Uani 1 1 d . . .
O4 O 0.1538(2) 0.2042(3) -0.2787(9) 0.0531(12) Uani 1 1 d DU . .
O5 O 0.1319(2) 0.1837(2) 0.2410(10) 0.0501(11) Uani 1 1 d DU . .
C1 C 0.2718(2) 0.3909(2) -0.1181(10) 0.0224(9) Uani 1 1 d . . .
H1 H 0.2412 0.3585 -0.2491 0.027 Uiso 1 1 calc R . .
C2 C 0.3512(2) 0.4099(2) -0.1565(10) 0.0239(10) Uani 1 1 d . . .
C3 C 0.3338(2) 0.3092(2) -0.4089(10) 0.0243(10) Uani 1 1 d . . .
H3A H 0.3778 0.333 -0.5094 0.029 Uiso 1 1 calc R . .
H3B H 0.2975 0.3203 -0.4766 0.029 Uiso 1 1 calc R . .
C4 C 0.3026(2) 0.2263(2) -0.4190(10) 0.0269(10) Uani 1 1 d . . .
C5 C 0.2621(2) 0.4570(2) -0.1086(10) 0.0214(9) Uani 1 1 d . . .
C6 C 0.2885(2) 0.5052(2) 0.0821(10) 0.0250(10) Uani 1 1 d . . .
C7 C 0.2789(2) 0.5650(2) 0.0913(10) 0.0237(9) Uani 1 1 d . . .
H7 H 0.2967 0.5972 0.222 0.028 Uiso 1 1 calc R . .
C8 C 0.2432(2) 0.5782(2) -0.0913(10) 0.0233(9) Uani 1 1 d . . .
C9 C 0.2168(2) 0.5314(2) -0.2792(10) 0.0230(9) Uani 1 1 d . . .
C10 C 0.2260(2) 0.4702(2) -0.2881(10) 0.0224(9) Uani 1 1 d . . .
C11 C 0.3872(3) 0.4626(3) -0.3566(12) 0.0312(12) Uani 1 1 d . . .
C12 C 0.4236(3) 0.3507(3) -0.1034(11) 0.0303(11) Uani 1 1 d . . .
O6 O 0.0713(6) 0.0664(6) -0.1044(19) 0.132(3) Uani 1 1 d DU . .
H52 H 0.090(2) 0.142(2) 0.264(16) 0.07(2) Uiso 1 1 d D . .
H51 H 0.119(5) 0.213(4) 0.165(16) 0.099 Uiso 1 1 d D . .
H10 H 0.206(2) 0.440(2) -0.401(10) 0.012(11) Uiso 1 1 d . . .
H122 H 0.421(2) 0.305(2) -0.108(9) 0.013(10) Uiso 1 1 d . . .
H112 H 0.393(3) 0.508(3) -0.318(11) 0.030(13) Uiso 1 1 d . . .
H121 H 0.431(3) 0.364(3) 0.063(13) 0.048(17) Uiso 1 1 d . . .
H113 H 0.360(3) 0.447(3) -0.478(12) 0.031(16) Uiso 1 1 d . . .
H111 H 0.432(3) 0.468(3) -0.391(11) 0.030(13) Uiso 1 1 d . . .
H2 H 0.376(3) 0.433(3) -0.027(10) 0.018(13) Uiso 1 1 d . . .
H123 H 0.464(2) 0.389(2) -0.205(9) 0.015(11) Uiso 1 1 d . . .
H8 H 0.237(2) 0.621(3) -0.091(11) 0.023(12) Uiso 1 1 d . . .
H9 H 0.190(3) 0.540(3) -0.441(14) 0.054(18) Uiso 1 1 d . . .
H6 H 0.309(3) 0.494(3) 0.185(11) 0.024(14) Uiso 1 1 d . . .
H1O H 0.207(3) 0.337(2) 0.120(10) 0.021(13) Uiso 1 1 d . . .
H41 H 0.133(3) 0.232(3) -0.258(14) 0.050(17) Uiso 1 1 d D . .
H42 H 0.152(4) 0.200(5) -0.437(4) 0.08(3) Uiso 1 1 d D . .
H61 H 0.055(6) 0.080(7) -0.237(15) 0.117 Uiso 1 1 d D . .
H62 H 0.029(3) 0.027(4) -0.034(19) 0.117 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Na1 0.0334(9) 0.0276(9) 0.0295(10) 0.0057(9) 0.0041(9) 0.0185(8)
N1 0.0219(18) 0.0233(18) 0.028(2) 0.0038(16) -0.0012(16) 0.0146(15)
O1 0.0180(15) 0.0275(16) 0.0287(18) 0.0034(15) 0.0001(15) 0.0135(13)
O2 0.0432(19) 0.0301(17) 0.0313(19) 0.0084(17) 0.0069(17) 0.0267(15)
O3 0.0396(18) 0.0326(18) 0.0283(19) -0.0007(16) -0.0016(17) 0.0243(15)
O4 0.053(2) 0.089(3) 0.040(3) 0.003(3) 0.001(2) 0.053(2)
O5 0.0310(19) 0.050(2) 0.063(3) 0.023(3) -0.001(2) 0.0159(18)
C1 0.022(2) 0.022(2) 0.024(2) -0.002(2) -0.004(2) 0.0115(17)
C2 0.020(2) 0.020(2) 0.030(3) -0.001(2) -0.006(2) 0.0090(18)
C3 0.026(2) 0.027(2) 0.025(3) 0.006(2) 0.002(2) 0.0167(19)
C4 0.030(2) 0.030(2) 0.030(3) 0.006(2) 0.003(2) 0.022(2)
C5 0.0164(18) 0.021(2) 0.026(2) 0.000(2) 0.001(2) 0.0091(16)
C6 0.025(2) 0.030(2) 0.026(3) 0.001(2) -0.005(2) 0.0176(19)
C7 0.026(2) 0.023(2) 0.020(2) -0.002(2) 0.005(2) 0.0108(17)
C8 0.0199(19) 0.018(2) 0.031(3) 0.007(2) 0.007(2) 0.0086(17)
C9 0.020(2) 0.025(2) 0.025(2) 0.004(2) -0.001(2) 0.0118(17)
C10 0.019(2) 0.023(2) 0.022(2) -0.001(2) -0.002(2) 0.0087(17)
C11 0.025(3) 0.030(3) 0.042(3) 0.004(2) 0.004(3) 0.017(2)
C12 0.026(2) 0.038(3) 0.035(3) 0.005(3) 0.001(2) 0.022(2)
O6 0.178(8) 0.137(7) 0.110(7) 0.035(7) 0.077(7) 0.099(7)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Na1 O2 2.320(5) . ?
Na1 O3 2.336(5) . ?
Na1 O5 2.389(5) . ?
Na1 O1 2.415(3) . ?
Na1 N1 2.572(5) . ?
Na1 O4 2.603(6) . ?
Na1 H51 2.60(9) . ?
N1 C3 1.446(7) . ?
N1 C12 1.464(6) . ?
N1 C2 1.483(5) . ?
O1 C1 1.435(6) . ?
O1 H1O 0.79(5) . ?
O2 C4 1.262(7) . ?
O3 C4 1.241(7) 1_556 ?
O4 H41 0.91(2) . ?
O4 H42 0.91(2) . ?
O5 H52 0.895(15) . ?
O5 H51 0.90(2) . ?
C1 C5 1.515(6) . ?
C1 C2 1.537(6) . ?
C1 H1 1 . ?
C2 C11 1.509(7) . ?
C2 H2 0.89(6) . ?
C3 C4 1.538(6) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 O3 1.241(7) 1_554 ?
C5 C10 1.385(7) . ?
C5 C6 1.400(7) . ?
C6 C7 1.382(6) . ?
C6 H6 0.83(6) . ?
C7 C8 1.393(7) . ?
C7 H7 0.95 . ?
C8 C9 1.374(7) . ?
C8 H8 0.98(5) . ?
C9 C10 1.404(6) . ?
C9 H9 1.13(8) . ?
C10 H10 0.86(5) . ?
C11 H112 0.93(6) . ?
C11 H113 0.86(7) . ?
C11 H111 0.92(6) . ?
C12 H122 0.95(4) . ?
C12 H121 0.98(7) . ?
C12 H123 1.01(5) . ?
O6 H61 0.93(3) . ?
O6 H62 0.95(3) . ?

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
O2 Na1 O3 96.63(13) . . ?
O2 Na1 O5 131.10(18) . . ?
O3 Na1 O5 87.27(19) . . ?
O2 Na1 O1 133.07(19) . . ?
O3 Na1 O1 116.63(19) . . ?
O5 Na1 O1 85.06(15) . . ?
O2 Na1 N1 68.38(15) . . ?
O3 Na1 N1 113.73(14) . . ?
O5 Na1 N1 151.23(15) . . ?
O1 Na1 N1 68.26(12) . . ?
O2 Na1 O4 78.57(18) . . ?
O3 Na1 O4 148.12(16) . . ?
O5 Na1 O4 73.50(17) . . ?
O1 Na1 O4 87.37(16) . . ?
N1 Na1 O4 94.0(2) . . ?
O2 Na1 H51 134(2) . . ?
O3 Na1 H51 105.6(14) . . ?
O5 Na1 H51 20.2(10) . . ?
O1 Na1 H51 69.5(15) . . ?
N1 Na1 H51 131.6(10) . . ?
O4 Na1 H51 62(2) . . ?
C3 N1 C12 110.8(4) . . ?
C3 N1 C2 112.9(4) . . ?
C12 N1 C2 111.6(4) . . ?
C3 N1 Na1 98.8(3) . . ?
C12 N1 Na1 110.7(3) . . ?
C2 N1 Na1 111.4(3) . . ?
C1 O1 Na1 109.5(3) . . ?
C1 O1 H1O 109(4) . . ?
Na1 O1 H1O 103(3) . . ?
C4 O2 Na1 109.7(3) . . ?
C4 O3 Na1 127.5(3) 1_556 . ?
Na1 O4 H41 107(5) . . ?
Na1 O4 H42 138(5) . . ?
H41 O4 H42 101(7) . . ?
Na1 O5 H52 144(5) . . ?
Na1 O5 H51 93(6) . . ?
H52 O5 H51 106(7) . . ?
O1 C1 C5 110.6(4) . . ?
O1 C1 C2 106.4(4) . . ?
C5 C1 C2 113.5(3) . . ?
O1 C1 H1 108.7 . . ?
C5 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
N1 C2 C11 114.7(4) . . ?
N1 C2 C1 108.5(3) . . ?
C11 C2 C1 112.5(4) . . ?
N1 C2 H2 107(3) . . ?
C11 C2 H2 106(3) . . ?
C1 C2 H2 107(3) . . ?
N1 C3 C4 115.3(4) . . ?
N1 C3 H3A 108.5 . . ?
C4 C3 H3A 108.4 . . ?
N1 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
O3 C4 O2 126.3(4) 1_554 . ?
O3 C4 C3 115.6(4) 1_554 . ?
O2 C4 C3 118.1(5) . . ?
C10 C5 C6 119.0(4) . . ?
C10 C5 C1 120.2(4) . . ?
C6 C5 C1 120.8(4) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 125(4) . . ?
C5 C6 H6 114(4) . . ?
C6 C7 C8 120.0(5) . . ?
C6 C7 H7 120 . . ?
C8 C7 H7 120 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 118(3) . . ?
C7 C8 H8 122(3) . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 125(3) . . ?
C10 C9 H9 115(3) . . ?
C5 C10 C9 120.3(4) . . ?
C5 C10 H10 121(3) . . ?
C9 C10 H10 119(3) . . ?
C2 C11 H112 110(4) . . ?
C2 C11 H113 109(4) . . ?
H112 C11 H113 108(5) . . ?
C2 C11 H111 111(4) . . ?
H112 C11 H111 109(4) . . ?
H113 C11 H111 109(5) . . ?
N1 C12 H122 109(3) . . ?
N1 C12 H121 109(3) . . ?
H122 C12 H121 104(5) . . ?
N1 C12 H123 110(3) . . ?
H122 C12 H123 114(4) . . ?
H121 C12 H123 112(5) . . ?
H61 O6 H62 106(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Na1 N1 C3 40.9(2) . . . . ?
O3 Na1 N1 C3 128.7(3) . . . . ?
O5 Na1 N1 C3 -97.5(5) . . . . ?
O1 Na1 N1 C3 -120.7(3) . . . . ?
O4 Na1 N1 C3 -35.1(3) . . . . ?
O2 Na1 N1 C12 -75.4(3) . . . . ?
O3 Na1 N1 C12 12.4(4) . . . . ?
O5 Na1 N1 C12 146.2(5) . . . . ?
O1 Na1 N1 C12 123.0(3) . . . . ?
O4 Na1 N1 C12 -151.4(3) . . . . ?
O2 Na1 N1 C2 159.8(3) . . . . ?
O3 Na1 N1 C2 -112.4(3) . . . . ?
O5 Na1 N1 C2 21.4(6) . . . . ?
O1 Na1 N1 C2 -1.8(3) . . . . ?
O4 Na1 N1 C2 83.8(3) . . . . ?
O2 Na1 O1 C1 11.3(4) . . . . ?
O3 Na1 O1 C1 141.5(3) . . . . ?
O5 Na1 O1 C1 -134.1(3) . . . . ?
N1 Na1 O1 C1 34.9(2) . . . . ?
O4 Na1 O1 C1 -60.4(3) . . . . ?
O3 Na1 O2 C4 -158.0(3) . . . . ?
O5 Na1 O2 C4 109.8(4) . . . . ?
O1 Na1 O2 C4 -21.4(4) . . . . ?
N1 Na1 O2 C4 -45.1(3) . . . . ?
O4 Na1 O2 C4 53.9(3) . . . . ?
O2 Na1 O3 C4 153.2(4) . . . 1_556 ?
O5 Na1 O3 C4 -75.7(4) . . . 1_556 ?
O1 Na1 O3 C4 7.3(4) . . . 1_556 ?
N1 Na1 O3 C4 83.9(4) . . . 1_556 ?
O4 Na1 O3 C4 -127.8(4) . . . 1_556 ?
Na1 O1 C1 C5 172.1(3) . . . . ?
Na1 O1 C1 C2 -64.2(3) . . . . ?
C3 N1 C2 C11 -45.5(5) . . . . ?
C12 N1 C2 C11 80.2(5) . . . . ?
Na1 N1 C2 C11 -155.6(4) . . . . ?
C3 N1 C2 C1 81.3(5) . . . . ?
C12 N1 C2 C1 -153.1(4) . . . . ?
Na1 N1 C2 C1 -28.8(5) . . . . ?
O1 C1 C2 N1 61.4(5) . . . . ?
C5 C1 C2 N1 -176.7(4) . . . . ?
O1 C1 C2 C11 -170.6(4) . . . . ?
C5 C1 C2 C11 -48.7(6) . . . . ?
C12 N1 C3 C4 79.3(5) . . . . ?
C2 N1 C3 C4 -154.6(4) . . . . ?
Na1 N1 C3 C4 -36.8(4) . . . . ?
Na1 O2 C4 O3 -139.2(4) . . . 1_554 ?
Na1 O2 C4 C3 41.4(5) . . . . ?
N1 C3 C4 O3 -177.8(4) . . . 1_554 ?
N1 C3 C4 O2 1.8(6) . . . . ?
O1 C1 C5 C10 -129.5(4) . . . . ?
C2 C1 C5 C10 111.0(5) . . . . ?
O1 C1 C5 C6 49.7(5) . . . . ?
C2 C1 C5 C6 -69.9(6) . . . . ?
C10 C5 C6 C7 -0.1(7) . . . . ?
C1 C5 C6 C7 -179.3(4) . . . . ?
C5 C6 C7 C8 -0.5(7) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C6 C5 C10 C9 0.6(6) . . . . ?
C1 C5 C10 C9 179.8(4) . . . . ?
C8 C9 C10 C5 -0.4(6) . . . . ?