#------------------------------------------------------------------------------
#$Date: 2017-12-19 12:43:23 +0200 (Tue, 19 Dec 2017) $
#$Revision: 204351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/10/7121015.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_7121015
loop_
_publ_author_name
'Nadiia I. Gumerova'
'Alexander Roller'
'Annette Rompel'
_publ_section_title
;
 [Ni(OH)3W6O18(OCH2)3CCH2OH]4-: the first tris-functionalized
 Anderson-type heteropolytungstate
;
_journal_name_full               'Chemical Communications'
_journal_page_first              9263
_journal_page_last               9266
_journal_paper_doi               10.1039/c6cc04326g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C5 H24 Na2 Ni O31 W6, 2(C4 H12 N), 3(H2 O)'
_chemical_formula_sum            'C13 H54 N2 Na2 Ni O34 W6'
_chemical_formula_weight         1990.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_cell_angle_alpha                113.7330(12)
_cell_angle_beta                 102.5434(12)
_cell_angle_gamma                90.4790(12)
_cell_formula_units_Z            1
_cell_length_a                   9.6825(4)
_cell_length_b                   10.3943(5)
_cell_length_c                   11.7580(6)
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.189
_cell_measurement_theta_min      2.937
_cell_volume                     1051.34(9)
_computing_cell_refinement       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            46417
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.936
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.905
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0669 before and 0.0426 after correction.
The Ratio of minimum to maximum transmission is 0.7613.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    3.144
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.829
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.319
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0163P)²+4.6476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0457
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3816
_reflns_number_total             3820
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Chem-Commun-2016-52-9263.cif
_cod_data_source_block           mo_emasni37_4_p-1
_cod_database_code               7121015
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.294
_shelx_estimated_absorpt_t_min   0.175
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.0000 0.5000 0.01757(19) Uani 1 2 d S T P D .
W3 W 0.55779(2) 0.00540(2) 0.79068(2) 0.00996(6) Uani 1 1 d . . . . .
W1 W 0.70479(2) 0.21328(2) 0.44276(2) 0.00968(6) Uani 1 1 d . . . . .
W2 W 0.76905(2) 0.20865(2) 0.73022(2) 0.00921(6) Uani 1 1 d . . . . .
Na1 Na 0.3796(2) 0.2601(2) 1.04467(18) 0.0190(4) Uani 1 1 d D . . . .
O1 O 0.4768(3) 0.1402(3) 0.4188(3) 0.0120(6) Uani 1 1 d D . . . .
H1 H 0.414(9) 0.201(10) 0.450(12) 0.018 Uiso 0.5 1 d DR . . A 2
O3 O 0.2879(3) -0.0517(3) 0.4731(3) 0.0094(6) Uani 1 1 d D . . . .
H3 H 0.238(10) 0.025(6) 0.500(11) 0.011 Uiso 0.5 1 d DR . . B 2
O6 O 0.3549(3) -0.0484(3) 0.7180(3) 0.0122(6) Uani 1 1 d D . . . .
O2 O 0.4668(3) -0.1441(3) 0.3172(3) 0.0126(6) Uani 1 1 d D . . . .
H2 H 0.529(6) -0.211(7) 0.307(11) 0.015 Uiso 0.5 1 d DR . . C 2
O8 O 0.8847(3) 0.2169(4) 0.4479(3) 0.0172(7) Uani 1 1 d D . . . .
O11 O 0.5431(3) 0.1476(3) 0.9282(3) 0.0151(7) Uani 1 1 d . . . . .
O4 O 0.7081(3) 0.3092(3) 0.6227(3) 0.0116(6) Uani 1 1 d . . . . .
O10 O 0.7624(4) 0.3491(4) 0.8724(3) 0.0166(7) Uani 1 1 d D . . . .
O5 O 0.7438(3) 0.0518(3) 0.7723(3) 0.0116(6) Uani 1 1 d . . . . .
O12 O 0.6044(3) -0.1274(3) 0.8395(3) 0.0157(7) Uani 1 1 d . . . . .
O9 O 0.9502(3) 0.2045(4) 0.7357(3) 0.0169(7) Uani 1 1 d D . . . .
O7 O 0.6494(4) 0.3495(4) 0.3996(3) 0.0185(7) Uani 1 1 d D . . . .
N1 N 0.9798(5) 0.3146(6) 0.1843(4) 0.0314(11) Uani 1 1 d . . . . .
C9 C 1.0327(7) 0.3886(8) 0.1131(6) 0.0371(15) Uani 1 1 d . . . . .
H9A H 1.0184 0.3233 0.0229 0.056 Uiso 1 1 calc GR . . . .
H9B H 1.1343 0.4206 0.1505 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.9800 0.4704 0.1195 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.8250(7) 0.2713(9) 0.1330(7) 0.0455(18) Uani 1 1 d . . . . .
H6A H 0.7760 0.3530 0.1315 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.7892 0.2353 0.1875 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.8073 0.1970 0.0458 0.068 Uiso 1 1 calc GR . . . .
C2 C 0.5729(9) -0.2342(10) 0.3082(9) 0.0104(8) Uani 0.5 1 d D . . D 1
H2A H 0.6224 -0.2289 0.2446 0.013 Uiso 0.5 1 calc R . . D 1
H2B H 0.5265 -0.3319 0.2736 0.013 Uiso 0.5 1 calc R . . D 1
C4 C 0.6860(9) -0.2089(9) 0.4308(8) 0.0093(16) Uani 0.5 1 d . . . D 1
C7 C 1.0073(11) 0.4171(10) 0.3227(7) 0.069(3) Uani 1 1 d . . . . .
H7A H 1.1074 0.4566 0.3538 0.104 Uiso 1 1 calc GR . . . .
H7B H 0.9860 0.3677 0.3735 0.104 Uiso 1 1 calc GR . . . .
H7C H 0.9465 0.4936 0.3310 0.104 Uiso 1 1 calc GR . . . .
C8 C 1.0561(9) 0.1921(10) 0.1745(11) 0.068(3) Uani 1 1 d . . . . .
H8A H 1.0366 0.1241 0.0848 0.102 Uiso 1 1 calc GR . . . .
H8B H 1.0247 0.1477 0.2253 0.102 Uiso 1 1 calc GR . . . .
H8C H 1.1585 0.2220 0.2070 0.102 Uiso 1 1 calc GR . . . .
O17 O 0.3525(9) 0.3545(10) 0.7486(8) 0.0334(19) Uani 0.5 1 d D . . E 2
H17A H 0.2847 0.2873 0.6993 0.050 Uiso 0.5 1 d DG . . E 2
H17B H 0.3347 0.3980 0.8235 0.050 Uiso 0.5 1 d DG . . E 2
C3 C 0.2170(10) 0.0699(9) 0.5146(9) 0.0104(8) Uani 0.5 1 d D . . F 1
H3A H 0.1704 0.0684 0.5812 0.013 Uiso 0.5 1 calc R . . F 1
H3B H 0.1414 0.0671 0.4417 0.013 Uiso 0.5 1 calc R . . F 1
C1 C 0.3759(9) 0.2283(10) 0.4649(9) 0.0104(8) Uani 0.5 1 d D . . G 1
H1A H 0.2956 0.2148 0.3913 0.013 Uiso 0.5 1 calc R . . G 1
H1B H 0.4191 0.3273 0.5001 0.013 Uiso 0.5 1 calc R . . G 1
O14 O 0.1857(4) 0.1170(5) 0.8750(4) 0.0355(10) Uani 1 1 d . . . . .
H14A H 0.2111 0.0411 0.7927 0.053 Uiso 1 1 d DGR . . . .
H14B H 0.1102 0.1679 0.8325 0.053 Uiso 1 1 d GR . . . .
O16A O 0.3835(11) 0.4269(10) 1.2660(9) 0.0217(10) Uani 0.5 1 d . . . H 1
H16A H 0.4643 0.4255 1.3220 0.033 Uiso 0.5 1 d GR . . H 1
H16B H 0.3083 0.4053 1.2926 0.033 Uiso 0.5 1 d DGR . . H 1
O18 O 0.3115(10) 0.3555(10) 0.4855(12) 0.056(3) Uani 0.5 1 d D . . I 2
H18A H 0.3240 0.3497 0.5588 0.083 Uiso 0.5 1 d DG . . I 2
H18B H 0.3232 0.4438 0.4984 0.083 Uiso 0.5 1 d DG . . I 2
O19B O 0.1507(17) 0.1903(16) 0.5484(14) 0.0217(10) Uani 0.25 1 d D . . J 2
H19A H 0.1925 0.2424 0.5207 0.033 Uiso 0.25 1 d DG . . J 2
H19B H 0.0644 0.2123 0.5499 0.033 Uiso 0.25 1 d DG . . J 2
O15A O 0.3300(9) 0.4272(8) 0.9611(8) 0.0217(10) Uani 0.5 1 d . . . H 1
H15A H 0.2808 0.4969 1.0085 0.033 Uiso 0.5 1 d GR . . H 1
H15B H 0.2747 0.3877 0.8778 0.033 Uiso 0.5 1 d GR . . H 1
O13 O 0.8343(7) -0.3484(7) 0.2850(7) 0.0186(14) Uani 0.5 1 d . . . D 1
H13 H 0.9030 -0.2868 0.3068 0.028 Uiso 0.5 1 calc GR . . D 1
C5 C 0.7819(9) -0.3311(9) 0.3939(8) 0.0104(8) Uani 0.5 1 d . . . D 1
H5A H 0.8636 -0.3126 0.4676 0.013 Uiso 0.5 1 calc R . . D 1
H5B H 0.7266 -0.4204 0.3763 0.013 Uiso 0.5 1 calc R . . D 1
O15B O 0.4006(9) 0.4627(8) 1.0035(7) 0.0217(10) Uani 0.5 1 d D . . H 2
H15C H 0.336(5) 0.525(6) 1.013(7) 0.033 Uiso 0.5 1 d DR . . K 2
H15D H 0.486(4) 0.513(5) 1.049(6) 0.033 Uiso 0.5 1 d DR . . L 2
O16B O 0.4190(11) 0.4404(10) 1.2496(9) 0.0217(10) Uani 0.5 1 d . . . H 2
H16C H 0.4981 0.4972 1.2656 0.033 Uiso 0.5 1 d GR . . H 2
H16D H 0.4313 0.4061 1.3100 0.033 Uiso 0.5 1 d GR . . H 2
O19A O 0.1151(17) 0.1465(16) 0.5675(14) 0.0217(10) Uani 0.25 1 d . . . M 3
H19C H 0.0876 0.1526 0.6350 0.033 Uiso 0.25 1 d DG . . M 3
H19D H 0.0545 0.1817 0.5246 0.033 Uiso 0.25 1 d DG . . M 3
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
W W -0.8490 6.8722 '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
O1 Ni1 O1 180.0 . 2_656
O1 Ni1 O3 96.35(12) 2_656 2_656
O1 Ni1 O3 83.65(12) 2_656 .
O1 Ni1 O3 83.65(12) . 2_656
O1 Ni1 O3 96.35(12) . .
O3 Ni1 O3 180.0 . 2_656
O2 Ni1 O1 96.39(12) 2_656 .
O2 Ni1 O1 96.39(12) . 2_656
O2 Ni1 O1 83.61(12) 2_656 2_656
O2 Ni1 O1 83.61(12) . .
O2 Ni1 O3 96.70(12) 2_656 .
O2 Ni1 O3 83.30(12) . .
O2 Ni1 O3 96.70(12) . 2_656
O2 Ni1 O3 83.30(12) 2_656 2_656
O2 Ni1 O2 180.0 . 2_656
O6 W3 O1 71.46(12) . 2_656
O6 W3 O2 84.86(12) . 2_656
O2 W3 O1 73.35(12) 2_656 2_656
O11 W3 O1 160.08(13) . 2_656
O11 W3 O6 96.29(14) . .
O11 W3 O2 90.30(14) . 2_656
O11 W3 O5 102.72(14) . .
O5 W3 O1 83.22(12) . 2_656
O5 W3 O6 149.60(12) . .
O5 W3 O2 71.68(11) . 2_656
O12 W3 O1 93.10(14) . 2_656
O12 W3 O6 101.06(15) . .
O12 W3 O2 162.83(14) . 2_656
O12 W3 O11 104.89(15) . .
O12 W3 O5 96.74(14) . .
O1 W1 O3 74.01(11) . 2_656
O6 W1 O1 71.80(12) 2_656 .
O6 W1 O3 83.20(12) 2_656 2_656
O8 W1 O1 163.04(14) . .
O8 W1 O3 92.99(14) . 2_656
O8 W1 O6 96.28(14) . 2_656
O8 W1 O4 101.21(15) . .
O8 W1 O7 104.62(16) . .
O4 W1 O1 85.11(12) . .
O4 W1 O3 71.14(12) . 2_656
O4 W1 O6 149.46(13) . 2_656
O7 W1 O1 89.98(14) . .
O7 W1 O3 160.71(14) . 2_656
O7 W1 O6 102.26(14) . 2_656
O7 W1 O4 97.31(14) . .
O3 W2 O2 73.98(11) 2_656 2_656
O4 W2 O3 71.74(12) . 2_656
O4 W2 O2 82.65(12) . 2_656
O10 W2 O3 161.66(13) . 2_656
O10 W2 O2 91.98(14) . 2_656
O10 W2 O4 95.19(14) . .
O10 W2 O5 101.00(14) . .
O10 W2 O9 104.05(16) . .
O5 W2 O3 86.10(12) . 2_656
O5 W2 O2 72.11(12) . 2_656
O5 W2 O4 150.27(13) . .
O9 W2 O3 91.59(13) . 2_656
O9 W2 O2 162.49(14) . 2_656
O9 W2 O4 102.54(14) . .
O9 W2 O5 97.52(14) . .
O11 Na1 O14 91.33(14) . .
O11 Na1 O16A 137.7(3) . .
O11 Na1 O15B 93.6(2) . .
O12 Na1 O11 95.69(13) 2_657 .
O12 Na1 O14 96.82(16) 2_657 .
O12 Na1 O16A 74.0(2) 2_657 .
O12 Na1 O15A 165.8(2) 2_657 .
O12 Na1 O15B 158.2(2) 2_657 .
O12 Na1 O16B 80.5(2) 2_657 .
O14 Na1 O16A 130.1(3) . .
O15A Na1 O11 98.3(2) . .
O15A Na1 O14 84.8(2) . .
O15A Na1 O16A 94.1(3) . .
O15B Na1 O14 102.6(2) . .
O16B Na1 O11 129.6(3) . .
O16B Na1 O14 139.1(3) . .
O16B Na1 O15B 78.4(3) . .
Ni1 O1 W3 101.28(13) . 2_656
Ni1 O1 W1 101.59(13) . .
W1 O1 W3 94.81(11) . 2_656
C1 O1 Ni1 108.8(4) . .
C1 O1 W3 121.6(4) . 2_656
C1 O1 W1 124.9(4) . .
Ni1 O3 W1 100.74(12) . 2_656
Ni1 O3 W2 101.48(12) . 2_656
W2 O3 W1 95.49(11) 2_656 2_656
C3 O3 Ni1 111.1(4) . .
C3 O3 W1 123.1(4) . 2_656
C3 O3 W2 121.2(4) . 2_656
W1 O6 W3 117.73(15) 2_656 .
Ni1 O2 W3 101.74(14) . 2_656
Ni1 O2 W2 101.20(13) . 2_656
W3 O2 W2 94.13(11) 2_656 2_656
C2 O2 Ni1 108.9(4) . .
C2 O2 W3 121.0(4) . 2_656
C2 O2 W2 125.9(4) . 2_656
W3 O11 Na1 142.74(18) . .
W1 O4 W2 117.71(16) . .
W2 O5 W3 118.15(15) . .
W3 O12 Na1 159.48(19) . 2_657
C9 N1 C7 107.8(5) . .
C6 N1 C9 110.2(5) . .
C6 N1 C7 109.1(6) . .
C8 N1 C9 110.1(6) . .
C8 N1 C6 110.4(6) . .
C8 N1 C7 109.2(7) . .
O2 C2 C4 117.8(7) . .
C2 C4 C1 113.4(7) . 2_656
C2 C4 C5 106.1(7) . .
C3 C4 C2 114.2(7) 2_656 .
C3 C4 C1 111.8(7) 2_656 2_656
C3 C4 C5 107.2(7) 2_656 .
C5 C4 C1 103.1(7) . 2_656
O3 C3 C4 114.1(7) . 2_656
O1 C1 C4 117.3(7) . 2_656
O13 C5 C4 113.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.029(3) .
Ni1 O1 2.029(3) 2_656
Ni1 O3 2.042(3) 2_656
Ni1 O3 2.042(3) .
Ni1 O2 2.017(3) .
Ni1 O2 2.017(3) 2_656
W3 O1 2.259(3) 2_656
W3 O6 1.942(3) .
W3 O2 2.256(3) 2_656
W3 O11 1.732(3) .
W3 O5 1.940(3) .
W3 O12 1.724(3) .
W1 O1 2.249(3) .
W1 O3 2.262(3) 2_656
W1 O6 1.935(3) 2_656
W1 O8 1.729(3) .
W1 O4 1.935(3) .
W1 O7 1.739(3) .
W2 O3 2.226(3) 2_656
W2 O2 2.258(3) 2_656
W2 O4 1.946(3) .
W2 O10 1.736(3) .
W2 O5 1.913(3) .
W2 O9 1.743(3) .
Na1 O11 2.331(4) .
Na1 O12 2.282(4) 2_657
Na1 O14 2.378(5) .
Na1 O16A 2.471(10) .
Na1 O15A 2.322(8) .
Na1 O15B 2.359(8) .
Na1 O16B 2.327(10) .
O1 W3 2.259(3) 2_656
O1 C1 1.390(9) .
O3 W1 2.262(3) 2_656
O3 W2 2.226(3) 2_656
O3 C3 1.403(9) .
O6 W1 1.935(3) 2_656
O2 W3 2.256(3) 2_656
O2 W2 2.258(3) 2_656
O2 C2 1.388(9) .
O12 Na1 2.282(4) 2_657
N1 C9 1.501(7) .
N1 C6 1.480(7) .
N1 C7 1.505(9) .
N1 C8 1.455(10) .
C2 C4 1.533(12) .
C4 C3 1.533(12) 2_656
C4 C1 1.556(12) 2_656
C4 C5 1.554(11) .
C3 C4 1.533(12) 2_656
C1 C4 1.556(12) 2_656
O13 C5 1.424(11) .
