#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050584.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_7050584
loop_
_publ_author_name
'Sendor, Dorota'
'Hilder, Matthias'
'Juestel, Thomas'
'Junk, Peter C.'
'Kynast, Ulrich H.'
_publ_section_title
;
 One dimensional energy transfer in lanthanoid picolinates. Correlation
 of structure and spectroscopy
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1070
_journal_paper_doi               10.1039/b302499g
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C48 H38 Ho2 N8 Na2 O19'
_chemical_formula_weight         1406.70
_chemical_name_common            picolinates
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.5245(18)
_cell_length_b                   12.5245(18)
_cell_length_c                   60.470(12)
_cell_measurement_temperature    296(2)
_cell_volume                     8215(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            38221
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.964
_exptl_absorpt_correction_T_max  0.5617
_exptl_absorpt_correction_T_min  0.4700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4140
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.657
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0495
_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)+(0.0590P)²+54.7973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                3770
_reflns_number_total             3937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302499g.txt
_cod_data_source_block           compound5.CIF
_cod_original_sg_symbol_H-M      P6522
_cod_database_code               7050584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'y, x, -z+2/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
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
Ho1 Ho 0.90130(4) 0.47145(5) 0.004070(8) 0.02915(17) Uani 1 1 d . . .
Na1 Na 1.2019(5) 0.5867(6) 0.03466(8) 0.0524(13) Uani 1 1 d . . .
N1A N 0.7407(9) 0.2713(10) 0.02237(18) 0.045(3) Uani 1 1 d . . .
C2A C 0.6253(12) 0.2036(11) 0.0158(2) 0.043(3) Uani 1 1 d . . .
H2A H 0.5983 0.2277 0.0030 0.051 Uiso 1 1 calc R . .
C3A C 0.5428(11) 0.0984(12) 0.0271(2) 0.051(3) Uani 1 1 d . . .
H3A H 0.4593 0.0508 0.0225 0.061 Uiso 1 1 calc R . .
C4A C 0.5845(14) 0.0660(14) 0.0447(3) 0.073(5) Uani 1 1 d . . .
H4A H 0.5291 -0.0066 0.0526 0.087 Uiso 1 1 calc R . .
C5A C 0.7034(13) 0.1328(13) 0.0519(3) 0.060(4) Uani 1 1 d . . .
H5A H 0.7319 0.1092 0.0645 0.072 Uiso 1 1 calc R . .
C6A C 0.7810(11) 0.2384(11) 0.0396(2) 0.043(3) Uani 1 1 d . . .
C7A C 0.9162(11) 0.3159(12) 0.04493(19) 0.038(3) Uani 1 1 d . . .
O8A O 0.9797(7) 0.4041(7) 0.03217(12) 0.0351(18) Uani 1 1 d . . .
O9A O 0.9571(9) 0.2889(9) 0.06152(13) 0.055(2) Uani 1 1 d . . .
N1B N 0.8349(9) 0.5324(11) 0.04049(16) 0.042(2) Uani 1 1 d . . .
C2B C 0.9030(14) 0.5699(15) 0.0594(2) 0.057(4) Uani 1 1 d . . .
H2B H 0.9848 0.5837 0.0593 0.068 Uiso 1 1 calc R . .
C3B C 0.8551(14) 0.5886(15) 0.0792(3) 0.068(4) Uani 1 1 d . . .
H3B H 0.9022 0.6088 0.0924 0.082 Uiso 1 1 calc R . .
C4B C 0.7385(14) 0.5774(15) 0.0793(2) 0.066(4) Uani 1 1 d . . .
H4B H 0.7063 0.5929 0.0923 0.079 Uiso 1 1 calc R . .
C5B C 0.6708(13) 0.5430(14) 0.0598(2) 0.054(4) Uani 1 1 d . . .
H5B H 0.5910 0.5343 0.0591 0.065 Uiso 1 1 calc R . .
C6B C 0.7243(11) 0.5213(11) 0.04090(18) 0.039(3) Uani 1 1 d . . .
C7B C 1.1668(11) 0.5063(11) -0.01843(18) 0.034(3) Uiso 1 1 d . . .
O8B O 1.0731(6) 0.5193(8) -0.01829(13) 0.0426(19) Uani 1 1 d . . .
O9B O 0.7154(6) 0.4830(7) 0.00263(11) 0.0323(17) Uani 1 1 d . . .
N1C N 0.9655(9) 0.6722(9) -0.01767(14) 0.037(2) Uani 1 1 d . . .
C2C C 0.9156(13) 0.6791(14) -0.0362(2) 0.055(4) Uani 1 1 d . . .
H2C H 0.8431 0.6082 -0.0414 0.067 Uiso 1 1 calc R . .
C3C C 0.9652(13) 0.7872(15) -0.0488(3) 0.061(4) Uani 1 1 d . . .
H3C H 0.9266 0.7912 -0.0620 0.074 Uiso 1 1 calc R . .
C4C C 1.0707(15) 0.8863(13) -0.0414(3) 0.065(4) Uani 1 1 d . . .
H4C H 1.1071 0.9621 -0.0492 0.078 Uiso 1 1 calc R . .
C5C C 1.1227(11) 0.8752(11) -0.0227(2) 0.045(3) Uani 1 1 d . . .
H5C H 1.1971 0.9431 -0.0174 0.054 Uiso 1 1 calc R . .
C6C C 1.0703(12) 0.7699(11) -0.0118(2) 0.041(3) Uani 1 1 d . . .
C7C C 1.1281(11) 0.7545(11) 0.0097(2) 0.039(3) Uani 1 1 d . . .
O8C O 1.0727(7) 0.6495(7) 0.01895(12) 0.0372(18) Uani 1 1 d . . .
O9C O 1.2266(10) 0.8414(10) 0.01742(19) 0.078(3) Uani 1 1 d . . .
N1D N 0.9079(9) 0.2758(9) -0.01190(15) 0.035(2) Uani 1 1 d . . .
C2D C 0.9758(13) 0.2290(13) -0.0056(2) 0.051(3) Uani 1 1 d . . .
H2D H 1.0213 0.2593 0.0077 0.062 Uiso 1 1 calc R . .
C3D C 0.9861(18) 0.1375(16) -0.0171(3) 0.080(5) Uani 1 1 d . . .
H3D H 1.0307 0.1012 -0.0111 0.096 Uiso 1 1 calc R . .
C4D C 0.9269(17) 0.1012(16) -0.0381(3) 0.072(5) Uani 1 1 d . . .
H4D H 0.9354 0.0430 -0.0468 0.086 Uiso 1 1 calc R . .
C5D C 0.8566(15) 0.1516(14) -0.0456(2) 0.064(4) Uani 1 1 d . . .
H5D H 0.8151 0.1292 -0.0594 0.076 Uiso 1 1 calc R . .
C6D C 0.8509(12) 0.2362(13) -0.0317(3) 0.057(4) Uani 1 1 d . . .
C7D C 0.7782(14) 0.2943(14) -0.0399(2) 0.057(4) Uani 1 1 d . . .
O8D O 0.7903(8) 0.3881(8) -0.02766(14) 0.042(2) Uani 1 1 d . . .
O9D O 0.7077(16) 0.2539(14) -0.0550(2) 0.108(5) Uani 1 1 d . . .
O1W O 1.1674(11) 0.5086(13) 0.07013(18) 0.093(4) Uani 1 1 d . . .
O2W O 0.9237(8) 0.0763(8) 0.0833 0.091(5) Uani 1 2 d S . .
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'
Ho Ho -0.2175 4.6783 '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
O8D Ho1 O8A 135.8(3) . . ?
O8D Ho1 O8B 84.5(3) . . ?
O8A Ho1 O8B 90.8(3) . . ?
O8D Ho1 O8C 143.6(3) . . ?
O8A Ho1 O8C 73.5(3) . . ?
O8B Ho1 O8C 72.2(3) . . ?
O8D Ho1 O9B 67.2(3) . . ?
O8A Ho1 O9B 130.2(2) . . ?
O8B Ho1 O9B 138.9(3) . . ?
O8C Ho1 O9B 114.0(3) . . ?
O8D Ho1 N1A 85.1(3) . . ?
O8A Ho1 N1A 66.1(3) . . ?
O8B Ho1 N1A 132.2(3) . . ?
O8C Ho1 N1A 131.2(3) . . ?
O9B Ho1 N1A 76.3(3) . . ?
O8D Ho1 N1C 80.8(3) . . ?
O8A Ho1 N1C 138.1(3) . . ?
O8B Ho1 N1C 70.1(3) . . ?
O8C Ho1 N1C 65.3(3) . . ?
O9B Ho1 N1C 76.3(3) . . ?
N1A Ho1 N1C 152.3(3) . . ?
O8D Ho1 N1B 129.3(3) . . ?
O8A Ho1 N1B 75.0(3) . . ?
O8B Ho1 N1B 143.0(3) . . ?
O8C Ho1 N1B 71.0(3) . . ?
O9B Ho1 N1B 63.4(3) . . ?
N1A Ho1 N1B 73.2(4) . . ?
N1C Ho1 N1B 97.8(3) . . ?
O8D Ho1 N1D 64.5(3) . . ?
O8A Ho1 N1D 73.7(3) . . ?
O8B Ho1 N1D 65.3(3) . . ?
O8C Ho1 N1D 124.9(3) . . ?
O9B Ho1 N1D 121.1(3) . . ?
N1A Ho1 N1D 68.1(3) . . ?
N1C Ho1 N1D 124.8(3) . . ?
N1B Ho1 N1D 137.4(3) . . ?
O8D Ho1 Na1 147.8(2) . . ?
O8A Ho1 Na1 42.1(2) . . ?
O8B Ho1 Na1 64.8(2) . . ?
O8C Ho1 Na1 36.1(2) . . ?
O9B Ho1 Na1 143.63(19) . . ?
N1A Ho1 Na1 108.0(2) . . ?
N1C Ho1 Na1 96.4(2) . . ?
N1B Ho1 Na1 82.9(2) . . ?
N1D Ho1 Na1 92.6(2) . . ?
O8D Ho1 Na1 31.7(2) . 7_565 ?
O8A Ho1 Na1 149.2(2) . 7_565 ?
O8B Ho1 Na1 109.2(2) . 7_565 ?
O8C Ho1 Na1 134.2(2) . 7_565 ?
O9B Ho1 Na1 35.91(18) . 7_565 ?
N1A Ho1 Na1 83.2(2) . 7_565 ?
N1C Ho1 Na1 72.3(2) . 7_565 ?
N1B Ho1 Na1 99.2(2) . 7_565 ?
N1D Ho1 Na1 93.3(2) . 7_565 ?
Na1 Ho1 Na1 168.687(19) . 7_565 ?
O1W Na1 O8C 120.6(4) . . ?
O1W Na1 O8D 100.4(4) . 7_665 ?
O8C Na1 O8D 137.7(4) . 7_665 ?
O1W Na1 O9B 135.7(5) . 7_665 ?
O8C Na1 O9B 90.2(3) . 7_665 ?
O8D Na1 O9B 63.8(3) 7_665 7_665 ?
O1W Na1 O8A 77.8(4) . . ?
O8C Na1 O8A 69.6(3) . . ?
O8D Na1 O8A 134.4(4) 7_665 . ?
O9B Na1 O8A 85.6(3) 7_665 . ?
O1W Na1 C7C 133.5(5) . . ?
O8C Na1 C7C 22.0(3) . . ?
O8D Na1 C7C 118.3(4) 7_665 . ?
O9B Na1 C7C 87.0(3) 7_665 . ?
O8A Na1 C7C 91.0(3) . . ?
O1W Na1 C7D 92.0(4) . 7_665 ?
O8C Na1 C7D 134.4(4) . 7_665 ?
O8D Na1 C7D 24.2(3) 7_665 7_665 ?
O9B Na1 C7D 85.7(3) 7_665 7_665 ?
O8A Na1 C7D 154.4(4) . 7_665 ?
C7C Na1 C7D 112.5(4) . 7_665 ?
O1W Na1 Ho1 110.7(3) . . ?
O8C Na1 Ho1 36.8(2) . . ?
O8D Na1 Ho1 137.7(3) 7_665 . ?
O9B Na1 Ho1 73.9(2) 7_665 . ?
O8A Na1 Ho1 37.19(16) . . ?
C7C Na1 Ho1 55.8(2) . . ?
C7D Na1 Ho1 156.4(3) 7_665 . ?
O1W Na1 Ho1 117.6(4) . 7_665 ?
O8C Na1 Ho1 119.9(3) . 7_665 ?
O8D Na1 Ho1 30.1(2) 7_665 7_665 ?
O9B Na1 Ho1 34.12(17) 7_665 7_665 ?
O8A Na1 Ho1 110.8(2) . 7_665 ?
C7C Na1 Ho1 108.7(2) . 7_665 ?
C7D Na1 Ho1 53.4(3) 7_665 7_665 ?
Ho1 Na1 Ho1 107.90(13) . 7_665 ?
C6A N1A C2A 120.5(11) . . ?
C6A N1A Ho1 114.5(8) . . ?
C2A N1A Ho1 124.9(8) . . ?
N1A C2A C3A 121.3(12) . . ?
C4A C3A C2A 117.7(12) . . ?
C3A C4A C5A 122.7(14) . . ?
C4A C5A C6A 116.0(14) . . ?
N1A C6A C5A 121.7(12) . . ?
N1A C6A C7A 117.0(10) . . ?
C5A C6A C7A 121.3(11) . . ?
O9A C7A O8A 124.7(12) . . ?
O9A C7A C6A 118.6(11) . . ?
O8A C7A C6A 116.7(10) . . ?
C7A O8A Ho1 125.0(7) . . ?
C7A O8A Na1 132.4(7) . . ?
Ho1 O8A Na1 100.7(3) . . ?
C6B N1B C2B 117.6(11) . . ?
C6B N1B Ho1 117.2(8) . . ?
C2B N1B Ho1 125.2(8) . . ?
N1B C2B C3B 121.6(13) . . ?
C4B C3B C2B 120.0(14) . . ?
C5B C4B C3B 118.1(13) . . ?
C4B C5B C6B 118.0(12) . . ?
N1B C6B C5B 124.5(11) . . ?
N1B C6B C7B 114.2(10) . 7_565 ?
C5B C6B C7B 121.0(11) . 7_565 ?
O9B C7B O8B 126.7(10) 7_665 . ?
O9B C7B C6B 117.4(10) 7_665 7_665 ?
O8B C7B C6B 115.8(10) . 7_665 ?
C7B O8B Ho1 139.6(8) . . ?
C7B O9B Ho1 126.3(7) 7_565 . ?
C7B O9B Na1 121.9(7) 7_565 7_565 ?
Ho1 O9B Na1 110.0(3) . 7_565 ?
C2C N1C C6C 117.2(11) . . ?
C2C N1C Ho1 125.1(9) . . ?
C6C N1C Ho1 116.5(7) . . ?
N1C C2C C3C 122.3(13) . . ?
C4C C3C C2C 117.7(13) . . ?
C5C C4C C3C 118.8(13) . . ?
C6C C5C C4C 120.0(12) . . ?
C5C C6C N1C 123.9(12) . . ?
C5C C6C C7C 121.1(11) . . ?
N1C C6C C7C 115.0(10) . . ?
O9C C7C O8C 121.6(12) . . ?
O9C C7C C6C 121.5(11) . . ?
O8C C7C C6C 116.9(10) . . ?
O9C C7C Na1 84.8(8) . . ?
O8C C7C Na1 43.3(6) . . ?
C6C C7C Na1 144.7(7) . . ?
C7C O8C Na1 114.7(8) . . ?
C7C O8C Ho1 125.2(7) . . ?
Na1 O8C Ho1 107.0(3) . . ?
C2D N1D C6D 115.9(12) . . ?
C2D N1D Ho1 129.1(8) . . ?
C6D N1D Ho1 113.7(8) . . ?
N1D C2D C3D 124.7(13) . . ?
C2D C3D C4D 117.1(14) . . ?
C5D C4D C3D 119.5(14) . . ?
C6D C5D C4D 115.9(14) . . ?
N1D C6D C5D 126.7(14) . . ?
N1D C6D C7D 116.8(11) . . ?
C5D C6D C7D 116.4(14) . . ?
O9D C7D O8D 122.3(14) . . ?
O9D C7D C6D 123.1(14) . . ?
O8D C7D C6D 114.3(11) . . ?
O9D C7D Na1 75.9(10) . 7_565 ?
O8D C7D Na1 47.8(6) . 7_565 ?
C6D C7D Na1 154.7(10) . 7_565 ?
C7D O8D Ho1 130.1(8) . . ?
C7D O8D Na1 108.0(8) . 7_565 ?
Ho1 O8D Na1 118.2(4) . 7_565 ?
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
Ho1 O8D 2.292(7) . ?
Ho1 O8A 2.322(7) . ?
Ho1 O8B 2.351(7) . ?
Ho1 O8C 2.367(7) . ?
Ho1 O9B 2.405(7) . ?
Ho1 N1A 2.552(10) . ?
Ho1 N1C 2.583(9) . ?
Ho1 N1B 2.600(10) . ?
Ho1 N1D 2.673(10) . ?
Ho1 Na1 3.775(5) . ?
Ho1 Na1 4.030(5) 7_565 ?
Na1 O1W 2.307(13) . ?
Na1 O8C 2.327(10) . ?
Na1 O8D 2.405(9) 7_665 ?
Na1 O9B 2.515(9) 7_665 ?
Na1 O8A 2.576(9) . ?
Na1 C7C 3.082(14) . ?
Na1 C7D 3.088(16) 7_665 ?
Na1 Ho1 4.030(5) 7_665 ?
N1A C6A 1.311(15) . ?
N1A C2A 1.320(16) . ?
C2A C3A 1.382(18) . ?
C3A C4A 1.34(2) . ?
C4A C5A 1.36(2) . ?
C5A C6A 1.401(18) . ?
C6A C7A 1.506(18) . ?
C7A O9A 1.248(14) . ?
C7A O8A 1.252(13) . ?
N1B C6B 1.322(15) . ?
N1B C2B 1.363(16) . ?
C2B C3B 1.41(2) . ?
C3B C4B 1.40(2) . ?
C4B C5B 1.391(19) . ?
C5B C6B 1.416(17) . ?
C6B C7B 1.526(15) 7_565 ?
C7B O9B 1.223(13) 7_665 ?
C7B O8B 1.264(13) . ?
C7B C6B 1.526(15) 7_665 ?
O9B C7B 1.223(13) 7_565 ?
O9B Na1 2.515(9) 7_565 ?
N1C C2C 1.309(15) . ?
N1C C6C 1.320(16) . ?
C2C C3C 1.40(2) . ?
C3C C4C 1.36(2) . ?
C4C C5C 1.344(19) . ?
C5C C6C 1.320(17) . ?
C6C C7C 1.543(18) . ?
C7C O9C 1.258(15) . ?
C7C O8C 1.270(14) . ?
N1D C2D 1.307(16) . ?
N1D C6D 1.354(17) . ?
C2D C3D 1.40(2) . ?
C3D C4D 1.42(2) . ?
C4D C5D 1.39(2) . ?
C5D C6D 1.382(19) . ?
C6D C7D 1.51(2) . ?
C7D O9D 1.192(17) . ?
C7D O8D 1.332(16) . ?
C7D Na1 3.088(16) 7_565 ?
O8D Na1 2.405(9) 7_565 ?
