#------------------------------------------------------------------------------
#$Date: 2019-11-28 11:34:30 +0100 (jue 28 de nov de 2019) $
#$Revision: 243824 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/23/7702310.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_7702310
loop_
_publ_author_name
'Brechin, Euan K.'
'Gilby, Liam M.'
'Gould, Robert O.'
'Harris, Steven G.'
'Parsons, Simon'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Heterobimetallic nickel--sodium and cobalt--sodium complexes of
 pyridonate ligands
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2657
_journal_paper_doi               10.1039/a803442g
_journal_year                    1998
_chemical_formula_sum            'C84 H86 N14 Na4 Ni4 O14'
_chemical_formula_weight         1842.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                109.90(2)
_cell_angle_beta                 100.46(2)
_cell_angle_gamma                107.50(2)
_cell_formula_units_Z            1
_cell_length_a                   10.818(4)
_cell_length_b                   14.336(5)
_cell_length_c                   16.281(6)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      10
_cell_volume                     2147.8(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6659
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_obs          0.0509
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0962P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1444
_refine_ls_wR_factor_obs         0.1298
_reflns_number_observed          4721
_reflns_number_total             6251
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            g803442.txt
_cod_data_source_block           myoung
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2147.8(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702310
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.69904(6) -0.00086(5) 0.75892(4) 0.0243(2) Uani 1 d .
Ni2 Ni 0.53548(6) 0.34605(5) 0.66804(4) 0.0261(2) Uani 1 d .
Na1 Na 0.55986(15) 0.08809(12) 0.61980(10) 0.0271(4) Uani 1 d .
Na2 Na 0.41736(14) 0.16520(11) 0.46050(10) 0.0247(3) Uani 1 d .
N1R N 0.7174(3) 0.1429(3) 0.8548(2) 0.0300(8) Uani 1 d .
C21 C 0.7828(4) 0.1996(3) 0.8136(3) 0.0304(9) Uani 1 d .
O1R O 0.7831(3) 0.1381(2) 0.7330(2) 0.0295(6) Uani 1 d .
C31 C 0.8439(5) 0.3133(4) 0.8575(3) 0.0455(12) Uani 1 d .
H31 H 0.8916(5) 0.3541(4) 0.8294(3) 0.055 Uiso 1 calc R
C41 C 0.8318(6) 0.3628(4) 0.9426(4) 0.057(2) Uani 1 d .
H41 H 0.8713(6) 0.4393(4) 0.9740(4) 0.069 Uiso 1 calc R
C51 C 0.7624(5) 0.3024(4) 0.9831(3) 0.0508(13) Uani 1 d .
H51 H 0.7533(5) 0.3372(4) 1.0415(3) 0.061 Uiso 1 calc R
C61 C 0.7080(5) 0.1938(4) 0.9389(3) 0.0384(11) Uani 1 d .
C1 C 0.6339(6) 0.1207(5) 0.9774(3) 0.0564(14) Uani 1 d .
H1A H 0.6846(6) 0.0772(5) 0.9874(3) 0.085 Uiso 1 d R
H1B H 0.5422(6) 0.0731(5) 0.9338(3) 0.085 Uiso 1 d R
H1C H 0.6265(6) 0.1642(5) 1.0361(3) 0.085 Uiso 1 d R
N2R N 0.5383(3) -0.1184(3) 0.7682(2) 0.0279(8) Uani 1 d .
C22 C 0.4500(4) -0.1188(3) 0.6975(3) 0.0262(9) Uani 1 d .
O2R O 0.5059(3) -0.0545(2) 0.6626(2) 0.0285(6) Uani 1 d .
C32 C 0.3099(4) -0.1879(3) 0.6655(3) 0.0292(9) Uani 1 d .
H32 H 0.2461(4) -0.1869(3) 0.6177(3) 0.035 Uiso 1 calc R
C42 C 0.2698(4) -0.2565(3) 0.7064(3) 0.0329(10) Uani 1 d .
H42 H 0.1768(4) -0.3047(3) 0.6856(3) 0.040 Uiso 1 calc R
C52 C 0.3622(4) -0.2568(3) 0.7772(3) 0.0329(10) Uani 1 d .
H52 H 0.3333(4) -0.3048(3) 0.8047(3) 0.040 Uiso 1 calc R
C62 C 0.4969(4) -0.1862(3) 0.8072(3) 0.0294(9) Uani 1 d .
C2 C 0.6042(5) -0.1781(4) 0.8849(3) 0.0397(11) Uani 1 d .
H2A H 0.5686(5) -0.2394(4) 0.9001(3) 0.060 Uiso 1 d R
H2B H 0.6288(5) -0.1107(4) 0.9389(3) 0.060 Uiso 1 d R
H2C H 0.6853(5) -0.1790(4) 0.8664(3) 0.060 Uiso 1 d R
N3R N 0.8823(3) -0.0079(3) 0.8124(2) 0.0247(7) Uani 1 d .
C23 C 0.8575(4) -0.0950(3) 0.7346(3) 0.0263(9) Uani 1 d .
O3R O 0.7487(3) -0.1205(2) 0.6700(2) 0.0281(6) Uani 1 d .
C33 C 0.9483(4) -0.1484(4) 0.7310(3) 0.0348(10) Uani 1 d .
H33 H 0.9299(4) -0.2122(4) 0.6786(3) 0.042 Uiso 1 calc R
C43 C 1.0637(5) -0.1056(4) 0.8052(3) 0.0449(12) Uani 1 d .
H43 H 1.1260(5) -0.1403(4) 0.8042(3) 0.054 Uiso 1 calc R
C53 C 1.0906(5) -0.0126(4) 0.8814(3) 0.0470(13) Uani 1 d .
H53 H 1.1725(5) 0.0184(4) 0.9315(3) 0.056 Uiso 1 calc R
C63 C 0.9960(4) 0.0347(4) 0.8836(3) 0.0340(10) Uani 1 d .
C3 C 1.0185(5) 0.1360(4) 0.9639(3) 0.0511(14) Uani 1 d .
H3A H 1.0311(5) 0.1951(4) 0.9447(3) 0.077 Uiso 1 d R
H3B H 1.1002(5) 0.1545(4) 1.0137(3) 0.077 Uiso 1 d R
H3C H 0.9390(5) 0.1245(4) 0.9858(3) 0.077 Uiso 1 d R
N4R N 0.7453(3) 0.4206(3) 0.7038(2) 0.0307(8) Uani 1 d .
C24 C 0.7459(4) 0.3519(3) 0.6225(3) 0.0307(9) Uani 1 d .
O4R O 0.6274(3) 0.2769(2) 0.5699(2) 0.0346(7) Uani 1 d .
C34 C 0.8699(4) 0.3661(4) 0.6023(3) 0.0355(10) Uani 1 d .
H34 H 0.8725(4) 0.3179(4) 0.5463(3) 0.043 Uiso 1 calc R
C44 C 0.9860(4) 0.4505(4) 0.6648(3) 0.0424(11) Uani 1 d .
H44 H 1.0703(4) 0.4610(4) 0.6523(3) 0.051 Uiso 1 calc R
C54 C 0.9824(4) 0.5216(4) 0.7469(3) 0.0423(11) Uani 1 d .
H54 H 1.0631(4) 0.5812(4) 0.7897(3) 0.051 Uiso 1 calc R
C64 C 0.8590(4) 0.5040(4) 0.7653(3) 0.0372(10) Uani 1 d .
C4 C 0.8461(5) 0.5759(4) 0.8525(3) 0.0501(13) Uani 1 d .
H4A H 0.8242(5) 0.6338(4) 0.8431(3) 0.075 Uiso 1 d R
H4B H 0.9326(5) 0.6072(4) 0.9024(3) 0.075 Uiso 1 d R
H4C H 0.7731(5) 0.5335(4) 0.8688(3) 0.075 Uiso 1 d R
N5R N 0.4699(3) 0.4436(3) 0.6176(2) 0.0293(8) Uani 1 d .
C25 C 0.3478(4) 0.3630(3) 0.5674(3) 0.0284(9) Uani 1 d .
O5R O 0.3394(3) 0.2701(2) 0.5683(2) 0.0258(6) Uani 1 d .
C35 C 0.2409(5) 0.3813(4) 0.5211(3) 0.0414(11) Uani 1 d .
H35 H 0.1528(5) 0.3252(4) 0.4880(3) 0.050 Uiso 1 calc R
C45 C 0.2681(6) 0.4836(4) 0.5252(4) 0.0487(13) Uani 1 d .
H45 H 0.1981(6) 0.4982(4) 0.4940(4) 0.058 Uiso 1 calc R
C55 C 0.3972(6) 0.5656(4) 0.5746(3) 0.0467(13) Uani 1 d .
H55 H 0.4164(6) 0.6354(4) 0.5762(3) 0.056 Uiso 1 calc R
C65 C 0.4964(5) 0.5438(3) 0.6210(3) 0.0363(11) Uani 1 d .
C5 C 0.6366(5) 0.6277(4) 0.6787(4) 0.0476(13) Uani 1 d .
H5A H 0.6468(5) 0.6946(4) 0.6719(4) 0.071 Uiso 1 d R
H5B H 0.7051(5) 0.6021(4) 0.6585(4) 0.071 Uiso 1 d R
H5C H 0.6497(5) 0.6410(4) 0.7435(4) 0.071 Uiso 1 d R
N6R N 0.4675(3) 0.3621(3) 0.7823(2) 0.0297(8) Uani 1 d .
C26 C 0.4687(4) 0.2651(3) 0.7754(3) 0.0260(9) Uani 1 d .
O6R O 0.5182(3) 0.2222(2) 0.7126(2) 0.0320(7) Uani 1 d .
C36 C 0.4154(5) 0.2180(4) 0.8309(3) 0.0378(10) Uani 1 d .
H36 H 0.4158(5) 0.1502(4) 0.8259(3) 0.045 Uiso 1 calc R
C46 C 0.3629(5) 0.2727(4) 0.8922(3) 0.0432(11) Uani 1 d .
H46 H 0.3261(5) 0.2423(4) 0.9303(3) 0.052 Uiso 1 calc R
C56 C 0.3627(5) 0.3728(4) 0.8994(3) 0.0453(12) Uani 1 d .
H56 H 0.3272(5) 0.4111(4) 0.9425(3) 0.054 Uiso 1 calc R
C66 C 0.4151(4) 0.4147(4) 0.8425(3) 0.0357(10) Uani 1 d .
C6 C 0.4156(6) 0.5196(4) 0.8428(4) 0.0531(14) Uani 1 d .
H6A H 0.3916(6) 0.5575(4) 0.8961(4) 0.080 Uiso 1 d R
H6B H 0.3486(6) 0.5055(4) 0.7860(4) 0.080 Uiso 1 d R
H6C H 0.5068(6) 0.5643(4) 0.8464(4) 0.080 Uiso 1 d R
N7R N 0.8614(3) 0.0997(3) 0.5764(2) 0.0271(7) Uani 1 d .
H7R H 0.8461(3) 0.1182(3) 0.6298(2) 0.033 Uiso 1 calc R
C27 C 0.7539(4) 0.0261(3) 0.5001(3) 0.0253(9) Uani 1 d .
O7R O 0.6378(2) -0.0127(2) 0.5096(2) 0.0240(6) Uani 1 d .
C37 C 0.7810(4) -0.0020(3) 0.4148(3) 0.0274(9) Uani 1 d .
H37 H 0.7101(4) -0.0535(3) 0.3594(3) 0.033 Uiso 1 calc R
C47 C 0.9102(4) 0.0457(3) 0.4131(3) 0.0306(9) Uani 1 d .
H47 H 0.9278(4) 0.0276(3) 0.3558(3) 0.037 Uiso 1 calc R
C57 C 1.0169(4) 0.1205(3) 0.4940(3) 0.0320(10) Uani 1 d .
H57 H 1.1060(4) 0.1524(3) 0.4914(3) 0.038 Uiso 1 calc R
C67 C 0.9924(4) 0.1472(3) 0.5761(3) 0.0289(9) Uani 1 d .
C7 C 1.0950(4) 0.2239(4) 0.6678(3) 0.0395(11) Uani 1 d .
H7A H 1.0973(4) 0.1872(4) 0.7086(3) 0.059 Uiso 1 d R
H7B H 1.0699(4) 0.2852(4) 0.6944(3) 0.059 Uiso 1 d R
H7C H 1.1854(4) 0.2499(4) 0.6606(3) 0.059 Uiso 1 d R
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'
Ni Ni -3.0029 0.5091 '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'
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
N1R Ni1 N3R 101.33(13) . .
N1R Ni1 N2R 105.25(13) . .
N3R Ni1 N2R 109.91(13) . .
N1R Ni1 O2R 102.72(12) . .
N3R Ni1 O2R 155.94(12) . .
N2R Ni1 O2R 64.00(12) . .
N1R Ni1 O3R 161.27(12) . .
N3R Ni1 O3R 64.01(12) . .
N2R Ni1 O3R 91.30(12) . .
O2R Ni1 O3R 92.30(11) . .
N1R Ni1 O1R 63.73(13) . .
N3R Ni1 O1R 96.78(12) . .
N2R Ni1 O1R 152.95(12) . .
O2R Ni1 O1R 93.25(11) . .
O3R Ni1 O1R 104.77(11) . .
N4R Ni2 N5R 101.93(14) . .
N4R Ni2 N6R 112.80(14) . .
N5R Ni2 N6R 103.59(13) . .
N4R Ni2 O6R 100.83(13) . .
N5R Ni2 O6R 156.99(12) . .
N6R Ni2 O6R 64.03(12) . .
N4R Ni2 O5R 150.31(12) . .
N5R Ni2 O5R 64.06(12) . .
N6R Ni2 O5R 96.35(12) . .
O6R Ni2 O5R 96.84(11) . .
N4R Ni2 O4R 63.89(12) . .
N5R Ni2 O4R 102.73(12) . .
N6R Ni2 O4R 153.52(13) . .
O6R Ni2 O4R 90.22(12) . .
O5R Ni2 O4R 92.56(11) . .
O6R Na1 O2R 109.58(12) . .
O6R Na1 O7R 162.87(12) . .
O2R Na1 O7R 87.14(11) . .
O6R Na1 O7R 99.38(11) . 2_656
O2R Na1 O7R 97.08(11) . 2_656
O7R Na1 O7R 81.58(10) . 2_656
O6R Na1 O1R 93.20(11) . .
O2R Na1 O1R 79.85(11) . .
O7R Na1 O1R 85.98(10) . .
O7R Na1 O1R 167.34(11) 2_656 .
O3R Na2 O4R 151.37(13) 2_656 .
O3R Na2 O7R 105.42(11) 2_656 2_656
O4R Na2 O7R 102.47(12) . 2_656
O3R Na2 O5R 98.73(11) 2_656 .
O4R Na2 O5R 82.84(11) . .
O7R Na2 O5R 99.39(10) 2_656 .
O3R Na2 O2R 78.29(10) 2_656 2_656
O4R Na2 O2R 99.12(11) . 2_656
O7R Na2 O2R 82.79(10) 2_656 2_656
O5R Na2 O2R 176.72(11) . 2_656
C21 N1R C61 120.6(4) . .
C21 N1R Ni1 93.0(2) . .
C61 N1R Ni1 145.2(3) . .
O1R C21 N1R 112.9(4) . .
O1R C21 C31 126.5(4) . .
N1R C21 C31 120.6(4) . .
C21 O1R Ni1 89.6(2) . .
C21 O1R Na1 107.1(2) . .
Ni1 O1R Na1 90.66(11) . .
C41 C31 C21 117.4(5) . .
C31 C41 C51 120.8(5) . .
C61 C51 C41 119.5(5) . .
C51 C61 N1R 121.1(5) . .
C51 C61 C1 123.8(4) . .
N1R C61 C1 115.1(4) . .
C62 N2R C22 121.1(4) . .
C62 N2R Ni1 148.5(3) . .
C22 N2R Ni1 90.3(2) . .
O2R C22 N2R 114.3(3) . .
O2R C22 C32 125.3(4) . .
N2R C22 C32 120.4(4) . .
C22 O2R Ni1 91.3(2) . .
C22 O2R Na1 160.9(2) . .
Ni1 O2R Na1 96.22(11) . .
C22 O2R Na2 105.1(2) . 2_656
Ni1 O2R Na2 89.21(10) . 2_656
Na1 O2R Na2 92.49(10) . 2_656
C42 C32 C22 117.5(4) . .
C32 C42 C52 121.3(4) . .
C62 C52 C42 118.9(4) . .
N2R C62 C52 120.7(4) . .
N2R C62 C2 116.1(4) . .
C52 C62 C2 123.1(4) . .
C63 N3R C23 121.9(3) . .
C63 N3R Ni1 147.0(3) . .
C23 N3R Ni1 91.1(2) . .
O3R C23 N3R 113.9(3) . .
O3R C23 C33 126.6(4) . .
N3R C23 C33 119.5(4) . .
C23 O3R Ni1 90.7(2) . .
C23 O3R Na2 169.3(2) . 2_656
Ni1 O3R Na2 96.79(11) . 2_656
C43 C33 C23 118.2(4) . .
C33 C43 C53 120.8(4) . .
C43 C53 C63 119.0(4) . .
N3R C63 C53 120.3(4) . .
N3R C63 C3 117.7(4) . .
C53 C63 C3 121.9(4) . .
C64 N4R C24 122.0(4) . .
C64 N4R Ni2 146.0(3) . .
C24 N4R Ni2 91.7(2) . .
O4R C24 N4R 114.5(3) . .
O4R C24 C34 125.9(4) . .
N4R C24 C34 119.6(4) . .
C24 O4R Ni2 89.8(2) . .
C24 O4R Na2 168.4(3) . .
Ni2 O4R Na2 91.93(11) . .
C44 C34 C24 118.6(4) . .
C34 C44 C54 120.8(4) . .
C64 C54 C44 119.0(4) . .
N4R C64 C54 120.0(4) . .
N4R C64 C4 117.5(4) . .
C54 C64 C4 122.5(4) . .
C25 N5R C65 121.0(4) . .
C25 N5R Ni2 91.4(2) . .
C65 N5R Ni2 147.4(3) . .
O5R C25 N5R 113.8(4) . .
O5R C25 C35 125.2(4) . .
N5R C25 C35 120.9(4) . .
C25 O5R Ni2 90.3(2) . .
C25 O5R Na2 116.4(2) . .
Ni2 O5R Na2 91.22(10) . .
C45 C35 C25 117.8(5) . .
C35 C45 C55 120.6(5) . .
C65 C55 C45 119.0(4) . .
N5R C65 C55 120.6(4) . .
N5R C65 C5 116.6(4) . .
C55 C65 C5 122.8(4) . .
C66 N6R C26 120.5(4) . .
C66 N6R Ni2 148.3(3) . .
C26 N6R Ni2 90.5(2) . .
O6R C26 N6R 113.8(3) . .
O6R C26 C36 125.4(4) . .
N6R C26 C36 120.8(4) . .
C26 O6R Ni2 91.4(2) . .
C26 O6R Na1 154.5(3) . .
Ni2 O6R Na1 112.71(13) . .
C46 C36 C26 118.1(4) . .
C36 C46 C56 120.8(4) . .
C66 C56 C46 118.5(4) . .
N6R C66 C56 121.2(4) . .
N6R C66 C6 116.1(4) . .
C56 C66 C6 122.6(4) . .
C27 N7R C67 124.7(4) . .
O7R C27 N7R 118.6(3) . .
O7R C27 C37 124.7(4) . .
N7R C27 C37 116.6(3) . .
C27 O7R Na2 119.3(2) . 2_656
C27 O7R Na1 123.1(2) . .
Na2 O7R Na1 97.51(11) 2_656 .
C27 O7R Na1 118.3(2) . 2_656
Na2 O7R Na1 94.32(11) 2_656 2_656
Na1 O7R Na1 98.42(10) . 2_656
C47 C37 C27 119.5(4) . .
C37 C47 C57 121.4(4) . .
C67 C57 C47 119.7(4) . .
C57 C67 N7R 118.2(4) . .
C57 C67 C7 126.1(4) . .
N7R C67 C7 115.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1R 2.043(3) .
Ni1 N3R 2.061(3) .
Ni1 N2R 2.096(3) .
Ni1 O2R 2.107(3) .
Ni1 O3R 2.114(3) .
Ni1 O1R 2.144(3) .
Ni2 N4R 2.067(3) .
Ni2 N5R 2.074(3) .
Ni2 N6R 2.088(3) .
Ni2 O6R 2.108(3) .
Ni2 O5R 2.117(3) .
Ni2 O4R 2.149(3) .
Na1 O6R 2.230(3) .
Na1 O2R 2.325(3) .
Na1 O7R 2.352(3) .
Na1 O7R 2.367(3) 2_656
Na1 O1R 2.487(3) .
Na2 O3R 2.269(3) 2_656
Na2 O4R 2.302(3) .
Na2 O7R 2.327(3) 2_656
Na2 O5R 2.357(3) .
Na2 O2R 2.542(3) 2_656
N1R C21 1.345(5) .
N1R C61 1.353(5) .
C21 O1R 1.309(5) .
C21 C31 1.412(6) .
C31 C41 1.376(8) .
C41 C51 1.387(8) .
C51 C61 1.349(7) .
C61 C1 1.502(7) .
N2R C62 1.346(5) .
N2R C22 1.352(5) .
C22 O2R 1.298(5) .
C22 C32 1.417(6) .
O2R Na2 2.542(3) 2_656
C32 C42 1.375(6) .
C42 C52 1.384(6) .
C52 C62 1.380(6) .
C62 C2 1.499(6) .
N3R C63 1.334(5) .
N3R C23 1.354(5) .
C23 O3R 1.287(5) .
C23 C33 1.413(6) .
O3R Na2 2.269(3) 2_656
C33 C43 1.372(6) .
C43 C53 1.383(7) .
C53 C63 1.386(6) .
C63 C3 1.502(6) .
N4R C64 1.340(5) .
N4R C24 1.357(5) .
C24 O4R 1.296(5) .
C24 C34 1.411(6) .
C34 C44 1.364(6) .
C44 C54 1.394(7) .
C54 C64 1.388(6) .
C64 C4 1.503(6) .
N5R C25 1.340(5) .
N5R C65 1.356(5) .
C25 O5R 1.313(5) .
C25 C35 1.405(6) .
C35 C45 1.381(7) .
C45 C55 1.393(7) .
C55 C65 1.374(7) .
C65 C5 1.499(7) .
N6R C66 1.344(5) .
N6R C26 1.360(5) .
C26 O6R 1.295(5) .
C26 C36 1.405(6) .
C36 C46 1.369(7) .
C46 C56 1.401(7) .
C56 C66 1.380(7) .
C66 C6 1.500(6) .
N7R C27 1.362(5) .
N7R C67 1.377(5) .
C27 O7R 1.273(4) .
C27 C37 1.419(6) .
O7R Na2 2.327(3) 2_656
O7R Na1 2.367(3) 2_656
C37 C47 1.369(6) .
C47 C57 1.399(6) .
C57 C67 1.358(6) .
C67 C7 1.489(6) .
