#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:47:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179815 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/11/7011117.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_7011117
loop_
_publ_author_name
'Dan M. J. Doble'
'Alexander J. Blake'
'Wan-Sheung Li'
'Martin Schröder'
_publ_section_title
;
 Na+-Mediated aggregation of imino-carboxylate transition metal
 complexes
;
_journal_issue                   21
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3137
_journal_page_last               3139
_journal_paper_doi               10.1039/b107873a
_journal_year                    2001
_chemical_formula_sum            'C30 H68 Cl2 Mn2 N8 Na4 O25'
_chemical_formula_weight         1213.66
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens
'Me and water Hs found in delta-F, others placed geometrically'
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   'difference fourier synthesis'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.004(5)
_cell_length_b                   9.004(5)
_cell_length_c                   18.119(12)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      15
_cell_volume                     1272.1(13)
_computing_cell_refinement       'STADI-4 (Stoe & Cie, 1996a)'
_computing_data_collection       'STADI-4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       omega-theta
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3076
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'equant block'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.26
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1513
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0424P)²+1.1834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                1353
_reflns_number_total             1513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107873a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+1.1834P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+1.1834P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               7011117
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.3333 0.6667 0.30781(3) 0.0238(2) Uani 1 d S . .
Na1 Na 1.0000 1.0000 0.5000 0.0188(4) Uani 1 d S . .
Na2 Na 0.6686(3) 0.6131(3) 0.45863(12) 0.0290(5) Uani 0.50 d P . 1
O1W O 0.5803(6) 0.5420(5) 0.4694(2) 0.0326(9) Uani 0.50 d PD . 2
H1WA H 0.588(5) 0.628(3) 0.446(2) 0.039 Uiso 0.50 d PD A 2
H1WB H 0.656(6) 0.584(5) 0.503(2) 0.039 Uiso 0.50 d PD B 2
N N 0.3333 0.6667 0.16447(18) 0.0272(7) Uani 1 d SD . .
C1 C 0.3928(6) 0.8447(5) 0.1468(2) 0.0241(9) Uani 0.50 d PD C 1
H1A H 0.3001 0.8698 0.1584 0.029 Uiso 0.50 calc PR C 1
H1B H 0.4148 0.8613 0.0931 0.029 Uiso 0.50 calc PR C 1
C1' C 0.4869(7) 0.8219(6) 0.1352(3) 0.0376(12) Uani 0.50 d PD C 2
H1A' H 0.5797 0.7952 0.1266 0.045 Uiso 0.50 calc PR C 2
H1B' H 0.4579 0.8535 0.0872 0.045 Uiso 0.50 calc PR C 2
C2 C 0.5491(4) 0.9691(3) 0.18624(14) 0.0378(6) Uani 1 d D . .
H2A H 0.652(3) 0.973(5) 0.164(3) 0.045 Uiso 0.50 d PD D 1
H2B H 0.569(6) 1.088(2) 0.186(3) 0.045 Uiso 0.50 d PD E 1
H2A' H 0.441(3) 0.973(5) 0.191(3) 0.045 Uiso 0.50 d PD F 2
H2B' H 0.641(4) 1.086(3) 0.172(3) 0.045 Uiso 0.50 d PD G 2
N3 N 0.5523(2) 0.9153(2) 0.26217(10) 0.0267(4) Uani 1 d . . .
C4 C 0.6833(3) 1.0003(3) 0.30245(13) 0.0301(5) Uani 1 d . . .
C5 C 0.6766(3) 0.9231(3) 0.37806(13) 0.0319(6) Uani 1 d . . .
O6 O 0.5529(2) 0.7740(2) 0.38894(9) 0.0411(5) Uani 1 d . . .
O7 O 0.7917(2) 1.0096(3) 0.42298(10) 0.0449(5) Uani 1 d . . .
C8 C 0.8416(4) 1.1635(4) 0.28180(19) 0.0551(8) Uani 1 d . . .
H8A H 0.8972 1.1427 0.2397 0.083 Uiso 1 calc R . .
H8B H 0.9207 1.2049 0.3238 0.083 Uiso 1 calc R . .
H8C H 0.8107 1.2500 0.2683 0.083 Uiso 1 calc R . .
Cl1 Cl 0.0000 1.0000 0.1395(6) 0.0318(18) Uani 0.30 d SP H 1
O2W O 0.0000 1.0000 0.1399(12) 0.077(5) Uani 0.70 d SPD I 2
H2WA H -0.097(6) 0.913(8) 0.149(6) 0.093 Uiso 0.47 d PD J 2
Cl2 Cl -0.1380(11) 0.1854(11) 0.0492(7) 0.060(2) Uani 0.20 d P K 1
O3W O -0.1320(11) 0.1784(12) 0.0355(5) 0.105(3) Uani 0.80 d PD L 2
H3WA H -0.112(4) 0.131(6) 0.071(2) 0.126 Uiso 0.80 d PD M 2
H3WB H -0.200(8) 0.209(9) 0.053(3) 0.126 Uiso 0.80 d PD N 2
Cl3 Cl -0.3333 0.3333 0.0761(13) 0.031(5) Uani 0.10 d SP O 1
O4W O -0.3333 0.3333 0.0710(6) 0.083(4) Uani 0.90 d SPD P 2
H4WB H -0.249(4) 0.320(6) 0.0588(6) 0.099 Uiso 0.45 d PD Q 2
H4WA H -0.3333 0.3333 0.1179(6) 0.099 Uiso 0.45 d SPD R 2
O5W O -0.3333 0.3333 0.40044(15) 0.0301(6) Uani 1 d SD . .
H5WA H -0.240(3) 0.354(5) 0.4205(19) 0.036 Uiso 0.67 d PD . .
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O6 Mn O6 82.15(8) 2_665 . y
O6 Mn O6 82.15(8) 2_665 3_565 ?
O6 Mn O6 82.15(8) . 3_565 ?
O6 Mn N3 70.90(7) 2_665 2_665 ?
O6 Mn N3 152.58(7) . 2_665 ?
O6 Mn N3 98.66(7) 3_565 2_665 ?
O6 Mn N3 98.66(7) 2_665 . y
O6 Mn N3 70.90(7) . . y
O6 Mn N3 152.58(7) 3_565 . ?
N3 Mn N3 107.55(5) 2_665 . ?
O6 Mn N3 152.58(7) 2_665 3_565 ?
O6 Mn N3 98.66(7) . 3_565 ?
O6 Mn N3 70.90(7) 3_565 3_565 ?
N3 Mn N3 107.55(5) 2_665 3_565 ?
N3 Mn N3 107.55(5) . 3_565 ?
O6 Mn N 130.65(5) 2_665 . ?
O6 Mn N 130.65(5) . . y
O6 Mn N 130.65(5) 3_565 . ?
N3 Mn N 68.67(5) 2_665 . ?
N3 Mn N 68.67(5) . . y
N3 Mn N 68.67(5) 3_565 . ?
O7 Na1 O7 91.06(8) 5_566 . ?
O7 Na1 O7 88.94(7) 5_566 6_656 ?
O7 Na1 O7 91.06(8) . 6_656 ?
O7 Na1 O7 88.94(8) 5_566 4_776 ?
O7 Na1 O7 180.0 . 4_776 ?
O7 Na1 O7 88.94(8) 6_656 4_776 ?
O7 Na1 O7 91.06(8) 5_566 3_675 ?
O7 Na1 O7 88.94(8) . 3_675 ?
O7 Na1 O7 180.0 6_656 3_675 ?
O7 Na1 O7 91.06(8) 4_776 3_675 ?
O7 Na1 O7 180.0 5_566 2_765 ?
O7 Na1 O7 88.94(8) . 2_765 ?
O7 Na1 O7 91.06(8) 6_656 2_765 ?
O7 Na1 O7 91.06(8) 4_776 2_765 ?
O7 Na1 O7 88.94(8) 3_675 2_765 ?
O7 Na1 Na2 50.44(6) 5_566 4_776 ?
O7 Na1 Na2 113.78(6) . 4_776 ?
O7 Na1 Na2 130.17(7) 6_656 4_776 ?
O7 Na1 Na2 66.22(6) 4_776 4_776 ?
O7 Na1 Na2 49.83(7) 3_675 4_776 ?
O7 Na1 Na2 129.56(6) 2_765 4_776 ?
O7 Na1 Na2 129.56(6) 5_566 . ?
O7 Na1 Na2 66.22(6) . . ?
O7 Na1 Na2 49.83(7) 6_656 . ?
O7 Na1 Na2 113.78(6) 4_776 . ?
O7 Na1 Na2 130.17(7) 3_675 . ?
O7 Na1 Na2 50.44(6) 2_765 . ?
Na2 Na1 Na2 180.0 4_776 . ?
O7 Na1 Na2 66.22(6) 5_566 5_566 ?
O7 Na1 Na2 49.83(7) . 5_566 ?
O7 Na1 Na2 50.44(6) 6_656 5_566 ?
O7 Na1 Na2 130.17(7) 4_776 5_566 ?
O7 Na1 Na2 129.56(6) 3_675 5_566 ?
O7 Na1 Na2 113.78(6) 2_765 5_566 ?
Na2 Na1 Na2 115.14(3) 4_776 5_566 ?
Na2 Na1 Na2 64.86(3) . 5_566 ?
O7 Na1 Na2 49.83(7) 5_566 3_675 ?
O7 Na1 Na2 50.44(6) . 3_675 ?
O7 Na1 Na2 113.78(6) 6_656 3_675 ?
O7 Na1 Na2 129.56(6) 4_776 3_675 ?
O7 Na1 Na2 66.22(6) 3_675 3_675 ?
O7 Na1 Na2 130.17(7) 2_765 3_675 ?
Na2 Na1 Na2 64.86(3) 4_776 3_675 ?
Na2 Na1 Na2 115.14(3) . 3_675 ?
Na2 Na1 Na2 64.86(3) 5_566 3_675 ?
O7 Na1 Na2 113.78(6) 5_566 2_765 ?
O7 Na1 Na2 130.17(7) . 2_765 ?
O7 Na1 Na2 129.56(6) 6_656 2_765 ?
O7 Na1 Na2 49.83(7) 4_776 2_765 ?
O7 Na1 Na2 50.44(6) 3_675 2_765 ?
O7 Na1 Na2 66.22(6) 2_765 2_765 ?
Na2 Na1 Na2 64.86(3) 4_776 2_765 ?
Na2 Na1 Na2 115.14(3) . 2_765 ?
Na2 Na1 Na2 180.0 5_566 2_765 ?
Na2 Na1 Na2 115.14(3) 3_675 2_765 ?
O7 Na1 Na2 130.17(7) 5_566 6_656 ?
O7 Na1 Na2 129.56(6) . 6_656 ?
O7 Na1 Na2 66.22(6) 6_656 6_656 ?
O7 Na1 Na2 50.44(6) 4_776 6_656 ?
O7 Na1 Na2 113.78(6) 3_675 6_656 ?
O7 Na1 Na2 49.83(7) 2_765 6_656 ?
Na2 Na1 Na2 115.14(3) 4_776 6_656 ?
Na2 Na1 Na2 64.86(3) . 6_656 ?
Na2 Na1 Na2 115.14(3) 5_566 6_656 ?
Na2 Na1 Na2 180.0 3_675 6_656 ?
Na2 Na1 Na2 64.86(3) 2_765 6_656 ?
O6 Na2 O7 102.07(10) . 6_656 ?
O6 Na2 O7 101.57(10) . 2_765 ?
O7 Na2 O7 82.08(11) 6_656 2_765 ?
O6 Na2 O5W 121.82(11) . 1_655 ?
O7 Na2 O5W 136.02(11) 6_656 1_655 ?
O7 Na2 O5W 86.27(8) 2_765 1_655 ?
O6 Na2 C5 121.32(10) . 6_656 ?
O7 Na2 C5 91.70(9) 2_765 6_656 ?
O5W Na2 C5 115.84(10) 1_655 6_656 ?
O6 Na2 Na2 94.04(12) . 4_666 ?
O7 Na2 Na2 87.67(10) 6_656 4_666 ?
O7 Na2 Na2 162.80(14) 2_765 4_666 ?
O5W Na2 Na2 91.66(10) 1_655 4_666 ?
C5 Na2 Na2 73.84(9) 6_656 4_666 ?
O7 Na2 C5 90.38(9) 6_656 . ?
O7 Na2 C5 80.73(9) 2_765 . ?
O5W Na2 C5 129.29(11) 1_655 . ?
C5 Na2 C5 113.35(10) 6_656 . ?
Na2 Na2 C5 113.26(12) 4_666 . ?
O6 Na2 Na1 85.59(8) . . ?
O5W Na2 Na1 129.75(9) 1_655 . ?
C5 Na2 Na1 64.94(6) 6_656 . ?
Na2 Na2 Na1 130.69(10) 4_666 . ?
C5 Na2 Na1 64.13(6) . . ?
O6 Na2 Na2 57.28(8) . 5_566 ?
O7 Na2 Na2 46.19(7) 6_656 5_566 ?
O7 Na2 Na2 101.26(5) 2_765 5_566 ?
O5W Na2 Na2 172.47(9) 1_655 5_566 ?
C5 Na2 Na2 64.11(8) 6_656 5_566 ?
Na2 Na2 Na2 81.08(11) 4_666 5_566 ?
C5 Na2 Na2 53.29(7) . 5_566 ?
Na1 Na2 Na2 57.569(14) . 5_566 ?
O6 Na2 Na2 141.65(8) . 6_656 ?
O7 Na2 Na2 60.60(7) 6_656 6_656 ?
O5W Na2 Na2 81.22(8) 1_655 6_656 ?
C5 Na2 Na2 55.37(8) 6_656 6_656 ?
Na2 Na2 Na2 117.21(14) 4_666 6_656 ?
C5 Na2 Na2 118.96(6) . 6_656 ?
Na1 Na2 Na2 57.569(14) . 6_656 ?
Na2 Na2 Na2 103.80(8) 5_566 6_656 ?
C1 N C1 115.28(15) . 2_665 ?
C1 N C1 115.28(15) . 3_565 ?
C1 N C1 115.28(15) 2_665 3_565 ?
C1' N C1' 108.0(2) 2_665 . ?
C1 N Mn 102.7(2) . . ?
C1 N Mn 102.7(2) 2_665 . ?
C1 N Mn 102.7(2) 3_565 . ?
C1' N Mn 110.9(2) 2_665 . ?
C1' N Mn 110.9(2) . . ?
C1' N Mn 110.9(2) 3_565 . ?
N C1 C2 114.7(3) . . ?
C2 C1' N 112.2(3) . . ?
N3 C2 C1 111.9(2) . . ?
N3 C2 C1' 110.7(3) . . ?
C4 N3 C2 120.5(2) . . ?
C4 N3 Mn 118.16(16) . . ?
C2 N3 Mn 121.15(15) . . ?
N3 C4 C8 126.2(2) . . ?
N3 C4 C5 115.5(2) . . ?
C8 C4 C5 118.3(2) . . ?
O7 C5 O6 125.7(2) . . ?
O7 C5 C4 118.3(2) . . ?
O6 C5 C4 116.0(2) . . ?
O7 C5 Na2 56.31(14) . 5_566 ?
O6 C5 Na2 79.68(15) . 5_566 ?
C4 C5 Na2 144.32(16) . 5_566 ?
O7 C5 Na2 83.86(16) . . ?
O6 C5 Na2 50.25(13) . . ?
C4 C5 Na2 143.82(15) . . ?
Na2 C5 Na2 71.34(8) 5_566 . ?
C5 O6 Mn 118.23(15) . . ?
C5 O6 Na2 107.04(16) . . ?
Mn O6 Na2 127.49(10) . . ?
C5 O7 Na1 142.26(17) . . ?
C5 O7 Na2 100.01(18) . 5_566 ?
Na1 O7 Na2 85.22(9) . 5_566 ?
C5 O7 Na2 132.52(17) . 3_675 ?
Na1 O7 Na2 84.66(7) . 3_675 ?
Na2 O7 Na2 88.21(7) 5_566 3_675 ?
Na2 O5W Na2 105.96(8) 3_565 2 ?
Na2 O5W Na2 105.96(8) 3_565 1_455 ?
Na2 O5W Na2 105.96(8) 2 1_455 ?
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
Mn O6 2.257(2) 2_665 ?
Mn O6 2.257(2) . y
Mn O6 2.257(2) 3_565 ?
Mn N3 2.273(2) 2_665 ?
Mn N3 2.273(2) . y
Mn N3 2.273(2) 3_565 ?
Mn N 2.597(4) . y
Na1 O7 2.3736(19) 5_566 ?
Na1 O7 2.374(2) . y
Na1 O7 2.374(2) 6_656 ?
Na1 O7 2.374(2) 4_776 ?
Na1 O7 2.374(2) 3_675 ?
Na1 O7 2.374(2) 2_765 ?
Na1 Na2 3.348(3) 4_776 ?
Na1 Na2 3.348(3) . ?
Na1 Na2 3.348(3) 5_566 ?
Na1 Na2 3.348(3) 3_675 ?
Na1 Na2 3.348(3) 2_765 ?
Na1 Na2 3.348(3) 6_656 ?
Na2 O6 2.508(3) . y
Na2 O7 2.567(3) 6_656 y
Na2 O7 2.592(3) 2_765 y
Na2 O5W 2.723(3) 1_655 y
Na2 C5 3.038(4) 6_656 ?
Na2 Na2 3.070(5) 4_666 ?
Na2 C5 3.119(4) . ?
Na2 Na2 3.591(3) 5_566 ?
Na2 Na2 3.591(3) 6_656 ?
O1W O1W 1.672(10) 4_666 ?
N C1 1.449(4) . ?
N C1 1.449(4) 2_665 ?
N C1 1.449(4) 3_565 ?
N C1' 1.488(5) 2_665 ?
N C1' 1.488(5) . ?
N C1' 1.488(5) 3_565 ?
C1 C2 1.473(5) . ?
C1' C2 1.477(5) . ?
C2 N3 1.464(3) . ?
N3 C4 1.268(3) . ?
C4 C8 1.496(4) . ?
C4 C5 1.524(4) . ?
C5 O7 1.239(3) . ?
C5 O6 1.260(3) . ?
C5 Na2 3.038(4) 5_566 ?
O7 Na2 2.567(3) 5_566 ?
O7 Na2 2.592(3) 3_675 ?
O5W Na2 2.723(3) 3_565 ?
O5W Na2 2.723(3) 2 ?
O5W Na2 2.722(3) 1_455 ?
