#------------------------------------------------------------------------------
#$Date: 2024-04-09 11:47:00 +0300 (Tue, 09 Apr 2024) $
#$Revision: 291143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702312.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_7702312
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_moiety         'C38 H33 Cl6 N10 Na2 Ni2 O7.5'
_chemical_formula_sum            'C38 H33 Cl6 N10 Na2 Ni2 O7.5'
_chemical_formula_weight         1125.84
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.096(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4177(15)
_cell_length_b                   9.1699(5)
_cell_length_c                   31.597(2)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    220.0(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     4756.0(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220.0(2)
_diffrn_measurement_method       Omega
_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  0.1109
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8871
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    4.768
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_obs          0.0532
_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)+(0.0322P)²+8.0415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1268
_refine_ls_wR_factor_obs         0.1019
_reflns_number_observed          4801
_reflns_number_total             6939
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            g803442.txt
_cod_data_source_block           ni3bzx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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^)+(0.0322P)^2^+8.0415P] 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^)+(0.0322P)^2^+8.0415P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2024-04-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C76 H66 Cl12 N20 Na4 Ni4 O15'
_cod_original_formula_weight         2251.69
_cod_original_formula_moiety
'C38 H34 N10 O8 Cl6 Na2 Ni2 + C38 H32 N10 O7 Cl6 Na2 Ni2'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7702312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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 -0.00165(5) -0.47565(9) -0.64523(3) 0.0312(2) Uani 1 d .
Na1 Na -0.10100(12) -0.3714(2) -0.75831(6) 0.0405(5) Uani 1 d .
O1W O 0.0000 -0.5478(6) -0.7500 0.0405(13) Uani 1 d S
H1W H -0.0163 -0.6078(6) -0.7266 0.049 Uiso 1 d R
N1R N 0.0126(2) -0.2653(5) -0.62474(13) 0.0328(10) Uani 1 d .
C21 C -0.0220(3) -0.2106(6) -0.6606(2) 0.0385(14) Uani 1 d .
O1R O -0.0482(2) -0.3093(4) -0.68652(12) 0.0440(10) Uani 1 d .
C31 C -0.0251(3) -0.0575(6) -0.6664(2) 0.0419(14) Uani 1 d .
H31 H -0.0517(3) -0.0165(6) -0.6902(2) 0.050 Uiso 1 calc R
C41 C 0.0117(4) 0.0287(6) -0.6364(2) 0.049(2) Uani 1 d .
H41 H 0.0120(4) 0.1303(6) -0.6404(2) 0.059 Uiso 1 calc R
C51 C 0.0486(3) -0.0286(7) -0.6005(2) 0.0449(15) Uani 1 d .
H51 H 0.0741(3) 0.0311(7) -0.5800(2) 0.054 Uiso 1 calc R
C61 C 0.0458(3) -0.1774(6) -0.5963(2) 0.0361(13) Uani 1 d .
Cl1 Cl 0.08713(9) -0.2599(2) -0.55102(5) 0.0535(4) Uani 1 d .
N2R N -0.1083(2) -0.5508(5) -0.61980(13) 0.0326(10) Uani 1 d .
C22 C -0.1174(3) -0.6534(6) -0.6509(2) 0.0342(13) Uani 1 d .
O2R O -0.0562(2) -0.6571(4) -0.67639(11) 0.0367(9) Uani 1 d .
C32 C -0.1857(3) -0.7436(7) -0.6521(2) 0.047(2) Uani 1 d .
H32 H -0.1922(3) -0.8141(7) -0.6735(2) 0.057 Uiso 1 calc R
C42 C -0.2436(3) -0.7280(7) -0.6213(2) 0.052(2) Uani 1 d .
H42 H -0.2903(3) -0.7875(7) -0.6220(2) 0.062 Uiso 1 calc R
C52 C -0.2336(3) -0.6254(7) -0.5894(2) 0.047(2) Uani 1 d .
H52 H -0.2723(3) -0.6140(7) -0.5681(2) 0.057 Uiso 1 calc R
C62 C -0.1645(3) -0.5411(6) -0.5902(2) 0.0350(13) Uani 1 d .
Cl2 Cl -0.14484(9) -0.4163(2) -0.55023(5) 0.0540(4) Uani 1 d .
N3R N 0.0903(2) -0.5840(5) -0.61262(12) 0.0293(10) Uani 1 d .
C23 C 0.1448(3) -0.5480(6) -0.6433(2) 0.0348(13) Uani 1 d .
O3R O 0.1133(2) -0.4742(4) -0.67385(11) 0.0400(9) Uani 1 d .
C33 C 0.2265(3) -0.5922(7) -0.6390(2) 0.0406(14) Uani 1 d .
H33 H 0.2648(3) -0.5670(7) -0.6595(2) 0.049 Uiso 1 calc R
C43 C 0.2492(3) -0.6727(7) -0.6043(2) 0.051(2) Uani 1 d .
H43 H 0.3033(3) -0.7057(7) -0.6015(2) 0.061 Uiso 1 calc R
C53 C 0.1931(3) -0.7073(6) -0.5725(2) 0.0437(15) Uani 1 d .
H53 H 0.2082(3) -0.7615(6) -0.5483(2) 0.052 Uiso 1 calc R
C63 C 0.1161(3) -0.6576(6) -0.5789(2) 0.0327(12) Uani 1 d .
Cl3 Cl 0.04227(9) -0.6906(2) -0.54107(4) 0.0458(4) Uani 1 d .
N1A N -0.2347(3) -0.4578(7) -0.7373(2) 0.071(2) Uani 1 d .
C2A C -0.2951(4) -0.4706(7) -0.7222(2) 0.055(2) Uani 1 d .
C3A C -0.3748(4) -0.4839(9) -0.7031(2) 0.076(2) Uani 1 d .
H3A1 H -0.3687(4) -0.5258(9) -0.6750(2) 0.091 Uiso 1 d R
H3A2 H -0.3996(4) -0.3882(9) -0.7011(2) 0.091 Uiso 1 d R
H3A3 H -0.4091(4) -0.5467(9) -0.7206(2) 0.091 Uiso 1 d R
N1B N -0.1374(3) -0.1121(7) -0.7676(2) 0.0556(14) Uani 1 d .
C2B C -0.1483(4) 0.0065(9) -0.7741(2) 0.055(2) Uani 1 d .
C3B C -0.1629(6) 0.1597(9) -0.7833(3) 0.113(4) Uani 1 d .
H3B1 H -0.1953(6) 0.1683(9) -0.8092(3) 0.136 Uiso 1 d R
H3B2 H -0.1919(6) 0.2039(9) -0.7601(3) 0.136 Uiso 1 d R
H3B3 H -0.1112(6) 0.2091(9) -0.7868(3) 0.136 Uiso 1 d R
Ni2 Ni -0.48884(5) -0.93538(10) -0.60723(3) 0.0315(2) Uani 1 d .
Na2 Na -0.59836(12) -0.9176(3) -0.50051(6) 0.0496(6) Uani 1 d .
O2W O -0.4573(2) -0.8406(5) -0.49459(12) 0.0538(11) Uani 1 d .
H2W1 H -0.4484(2) -0.8112(5) -0.52261(12) 0.065 Uiso 1 d R
H2W2 H -0.4727(2) -0.7585(5) -0.47828(12) 0.065 Uiso 1 d R
N4R N -0.3882(2) -1.0239(5) -0.63681(13) 0.0330(10) Uani 1 d .
C24 C -0.3763(3) -1.1190(6) -0.6041(2) 0.0303(12) Uani 1 d .
O4R O -0.4294(2) -1.1053(4) -0.57450(10) 0.0366(9) Uani 1 d .
C34 C -0.3108(3) -1.2184(6) -0.6046(2) 0.0389(14) Uani 1 d .
H34 H -0.3016(3) -1.2835(6) -0.5820(2) 0.047 Uiso 1 calc R
C44 C -0.2608(3) -1.2177(7) -0.6390(2) 0.048(2) Uani 1 d .
H44 H -0.2167(3) -1.2829(7) -0.6398(2) 0.058 Uiso 1 calc R
C54 C -0.2743(3) -1.1223(6) -0.6726(2) 0.0427(14) Uani 1 d .
H54 H -0.2402(3) -1.1216(6) -0.6962(2) 0.051 Uiso 1 calc R
C64 C -0.3390(3) -1.0300(6) -0.6699(2) 0.0343(13) Uani 1 d .
Cl4 Cl -0.36146(9) -0.9065(2) -0.71000(4) 0.0521(4) Uani 1 d .
N5R N -0.5855(2) -1.0498(5) -0.63392(13) 0.0315(10) Uani 1 d .
C25 C -0.6341(3) -1.0179(6) -0.6011(2) 0.0314(12) Uani 1 d .
O5R O -0.5986(2) -0.9367(4) -0.57290(10) 0.0368(9) Uani 1 d .
C35 C -0.7142(3) -1.0706(6) -0.6008(2) 0.0401(14) Uani 1 d .
H35 H -0.7483(3) -1.0506(6) -0.5779(2) 0.048 Uiso 1 calc R
C45 C -0.7415(3) -1.1514(7) -0.6343(2) 0.049(2) Uani 1 d .
H45 H -0.7948(3) -1.1889(7) -0.6340(2) 0.059 Uiso 1 calc R
C55 C -0.6930(3) -1.1801(7) -0.6690(2) 0.0434(15) Uani 1 d .
H55 H -0.7127(3) -1.2324(7) -0.6926(2) 0.052 Uiso 1 calc R
C65 C -0.6157(3) -1.1280(6) -0.6665(2) 0.0340(13) Uani 1 d .
Cl5 Cl -0.54876(9) -1.1568(2) -0.70752(4) 0.0470(4) Uani 1 d .
N6R N -0.5096(2) -0.7295(5) -0.63096(13) 0.0298(10) Uani 1 d .
C26 C -0.4694(3) -0.6656(6) -0.5975(2) 0.0359(13) Uani 1 d .
O6R O -0.4322(2) -0.7587(4) -0.57340(11) 0.0408(9) Uani 1 d .
C36 C -0.4724(3) -0.5130(6) -0.5918(2) 0.0436(15) Uani 1 d .
H36 H -0.4445(3) -0.4681(6) -0.5690(2) 0.052 Uiso 1 calc R
C46 C -0.5170(4) -0.4323(7) -0.6204(2) 0.049(2) Uani 1 d .
H46 H -0.5201(4) -0.3307(7) -0.6169(2) 0.059 Uiso 1 calc R
C56 C -0.5581(3) -0.4978(6) -0.6545(2) 0.0427(14) Uani 1 d .
H56 H -0.5889(3) -0.4429(6) -0.6742(2) 0.051 Uiso 1 calc R
C66 C -0.5513(3) -0.6454(6) -0.6578(2) 0.0322(12) Uani 1 d .
Cl6 Cl -0.59742(9) -0.7362(2) -0.70003(5) 0.0507(4) Uani 1 d .
N1C N -0.6296(4) -0.6366(8) -0.5054(2) 0.069(2) Uani 1 d .
C2C C -0.6581(4) -0.5325(9) -0.5168(2) 0.057(2) Uani 1 d .
C3C C -0.6963(5) -0.3987(8) -0.5315(3) 0.079(2) Uani 1 d .
H3C1 H -0.6824(5) -0.3198(8) -0.5122(3) 0.094 Uiso 1 d R
H3C2 H -0.6771(5) -0.3753(8) -0.5596(3) 0.094 Uiso 1 d R
H3C3 H -0.7549(5) -0.4115(8) -0.5326(3) 0.094 Uiso 1 d R
N1D N -0.7381(3) -0.9902(7) -0.4881(2) 0.068(2) Uani 1 d .
C2D C -0.7973(4) -1.0009(8) -0.4710(2) 0.054(2) Uani 1 d .
C3D C -0.8735(4) -1.0094(9) -0.4486(3) 0.082(3) Uani 1 d .
H3D1 H -0.8832(4) -1.1094(9) -0.4401(3) 0.098 Uiso 1 d R
H3D2 H -0.8706(4) -0.9475(9) -0.4237(3) 0.098 Uiso 1 d R
H3D3 H -0.9178(4) -0.9768(9) -0.4671(3) 0.098 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'
Cl Cl 0.3639 0.7018 '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'
Ni Ni -3.0029 0.5091 '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 N2R 106.5(2) . .
N1R Ni1 N3R 102.6(2) . .
N2R Ni1 N3R 105.3(2) . .
N1R Ni1 O3R 91.8(2) . .
N2R Ni1 O3R 160.8(2) . .
N3R Ni1 O3R 64.23(15) . .
N1R Ni1 O2R 158.4(2) . .
N2R Ni1 O2R 64.17(15) . .
N3R Ni1 O2R 98.8(2) . .
O3R Ni1 O2R 100.33(14) . .
N1R Ni1 O1R 63.8(2) . .
N2R Ni1 O1R 100.4(2) . .
N3R Ni1 O1R 153.7(2) . .
O3R Ni1 O1R 92.65(15) . .
O2R Ni1 O1R 97.65(14) . .
O1W Na1 O3R 82.68(12) . 2_553
O1W Na1 N1A 112.8(2) . .
O3R Na1 N1A 93.2(2) 2_553 .
O1W Na1 N1B 148.6(2) . .
O3R Na1 N1B 105.2(2) 2_553 .
N1A Na1 N1B 97.4(2) . .
O1W Na1 O1R 79.66(12) . .
O3R Na1 O1R 161.9(2) 2_553 .
N1A Na1 O1R 97.3(2) . .
N1B Na1 O1R 88.1(2) . .
Na1 O1W Na1 92.0(2) 2_553 .
C61 N1R C21 120.4(5) . .
C61 N1R Ni1 146.7(4) . .
C21 N1R Ni1 92.4(3) . .
O1R C21 N1R 113.6(5) . .
O1R C21 C31 127.0(5) . .
N1R C21 C31 119.3(5) . .
C21 O1R Ni1 90.1(3) . .
C21 O1R Na1 148.1(4) . .
Ni1 O1R Na1 120.6(2) . .
C41 C31 C21 117.9(6) . .
C31 C41 C51 122.2(6) . .
C61 C51 C41 116.3(6) . .
N1R C61 C51 123.9(6) . .
N1R C61 Cl1 116.3(4) . .
C51 C61 Cl1 119.8(5) . .
C62 N2R C22 118.9(4) . .
C62 N2R Ni1 149.2(4) . .
C22 N2R Ni1 91.8(3) . .
O2R C22 N2R 112.8(4) . .
O2R C22 C32 126.8(5) . .
N2R C22 C32 120.3(5) . .
C22 O2R Ni1 91.0(3) . .
C42 C32 C22 119.0(5) . .
C32 C42 C52 120.6(5) . .
C62 C52 C42 117.0(5) . .
N2R C62 C52 124.2(5) . .
N2R C62 Cl2 115.8(4) . .
C52 C62 Cl2 120.0(4) . .
C63 N3R C23 119.2(4) . .
C63 N3R Ni1 150.0(4) . .
C23 N3R Ni1 90.7(3) . .
O3R C23 N3R 113.6(5) . .
O3R C23 C33 126.6(5) . .
N3R C23 C33 119.8(5) . .
C23 O3R Ni1 91.4(3) . .
C23 O3R Na1 158.1(3) . 2_553
Ni1 O3R Na1 109.4(2) . 2_553
C43 C33 C23 118.6(5) . .
C33 C43 C53 121.3(5) . .
C63 C53 C43 115.9(5) . .
N3R C63 C53 125.1(5) . .
N3R C63 Cl3 115.1(4) . .
C53 C63 Cl3 119.8(4) . .
C2A N1A Na1 164.5(6) . .
N1A C2A C3A 178.4(8) . .
C2B N1B Na1 174.0(6) . .
N1B C2B C3B 178.9(9) . .
N6R Ni2 N5R 101.3(2) . .
N6R Ni2 N4R 108.8(2) . .
N5R Ni2 N4R 103.2(2) . .
N6R Ni2 O4R 158.79(15) . .
N5R Ni2 O4R 99.8(2) . .
N4R Ni2 O4R 64.27(15) . .
N6R Ni2 O5R 93.18(15) . .
N5R Ni2 O5R 63.44(15) . .
N4R Ni2 O5R 156.6(2) . .
O4R Ni2 O5R 97.77(14) . .
N6R Ni2 O6R 63.60(15) . .
N5R Ni2 O6R 155.4(2) . .
N4R Ni2 O6R 100.3(2) . .
O4R Ni2 O6R 97.00(14) . .
O5R Ni2 O6R 96.56(14) . .
O5R Na2 O2W 81.9(2) . 3_434
O5R Na2 O4R 169.21(15) . 3_434
O2W Na2 O4R 94.51(15) 3_434 3_434
O5R Na2 O2W 94.74(14) . .
O2W Na2 O2W 84.8(2) 3_434 .
O4R Na2 O2W 74.75(14) 3_434 .
O5R Na2 N1D 99.0(2) . .
O2W Na2 N1D 96.8(2) 3_434 .
O4R Na2 N1D 91.5(2) 3_434 .
O2W Na2 N1D 166.3(2) . .
O5R Na2 N1C 91.1(2) . .
O2W Na2 N1C 166.7(2) 3_434 .
O4R Na2 N1C 90.3(2) 3_434 .
O2W Na2 N1C 84.5(2) . .
N1D Na2 N1C 95.4(2) . .
Na2 O2W Na2 95.2(2) 3_434 .
C64 N4R C24 119.1(5) . .
C64 N4R Ni2 150.1(4) . .
C24 N4R Ni2 90.7(3) . .
O4R C24 N4R 113.3(4) . .
O4R C24 C34 126.5(5) . .
N4R C24 C34 120.2(5) . .
C24 O4R Ni2 91.7(3) . .
C24 O4R Na2 126.8(3) . 3_434
Ni2 O4R Na2 119.7(2) . 3_434
C44 C34 C24 118.2(5) . .
C34 C44 C54 121.2(5) . .
C64 C54 C44 117.1(5) . .
N4R C64 C54 124.1(5) . .
N4R C64 Cl4 114.9(4) . .
C54 C64 Cl4 121.0(4) . .
C65 N5R C25 119.2(4) . .
C65 N5R Ni2 148.6(4) . .
C25 N5R Ni2 92.2(3) . .
O5R C25 N5R 112.8(4) . .
O5R C25 C35 127.1(5) . .
N5R C25 C35 120.0(5) . .
C25 O5R Ni2 91.5(3) . .
C25 O5R Na2 136.4(3) . .
Ni2 O5R Na2 121.6(2) . .
C45 C35 C25 118.4(5) . .
C35 C45 C55 122.1(5) . .
C65 C55 C45 115.9(5) . .
N5R C65 C55 124.3(5) . .
N5R C65 Cl5 115.1(4) . .
C55 C65 Cl5 120.6(4) . .
C66 N6R C26 118.8(5) . .
C66 N6R Ni2 147.8(4) . .
C26 N6R Ni2 92.1(3) . .
O6R C26 N6R 112.9(5) . .
O6R C26 C36 126.7(5) . .
N6R C26 C36 120.4(5) . .
C26 O6R Ni2 90.6(3) . .
C46 C36 C26 118.1(6) . .
C36 C46 C56 121.4(6) . .
C66 C56 C46 116.6(6) . .
N6R C66 C56 124.8(5) . .
N6R C66 Cl6 115.2(4) . .
C56 C66 Cl6 120.1(4) . .
C2C N1C Na2 159.0(6) . .
N1C C2C C3C 179.1(8) . .
C2D N1D Na2 158.2(5) . .
N1D C2D C3D 178.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1R 2.046(4) .
Ni1 N2R 2.059(4) .
Ni1 N3R 2.066(4) .
Ni1 O3R 2.108(3) .
Ni1 O2R 2.123(4) .
Ni1 O1R 2.139(4) .
Na1 O1W 2.328(4) .
Na1 O3R 2.347(4) 2_553
Na1 N1A 2.438(6) .
Na1 N1B 2.468(6) .
Na1 O1R 2.479(4) .
O1W Na1 2.328(4) 2_553
N1R C61 1.317(6) .
N1R C21 1.354(7) .
C21 O1R 1.289(6) .
C21 C31 1.417(8) .
C31 C41 1.366(8) .
C41 C51 1.380(8) .
C51 C61 1.372(8) .
C61 Cl1 1.745(6) .
N2R C62 1.328(6) .
N2R C22 1.367(6) .
C22 O2R 1.300(6) .
C22 C32 1.393(7) .
C32 C42 1.380(8) .
C42 C52 1.387(8) .
C52 C62 1.373(7) .
C62 Cl2 1.731(5) .
N3R C63 1.323(6) .
N3R C23 1.372(6) .
C23 O3R 1.280(6) .
C23 C33 1.406(7) .
O3R Na1 2.347(4) 2_553
C33 C43 1.367(8) .
C43 C53 1.413(8) .
C53 C63 1.355(7) .
C63 Cl3 1.746(5) .
N1A C2A 1.115(7) .
C2A C3A 1.455(8) .
N1B C2B 1.121(8) .
C2B C3B 1.453(10) .
Ni2 N6R 2.057(4) .
Ni2 N5R 2.069(4) .
Ni2 N4R 2.078(4) .
Ni2 O4R 2.100(4) .
Ni2 O5R 2.121(3) .
Ni2 O6R 2.144(4) .
Na2 O5R 2.294(4) .
Na2 O2W 2.404(5) 3_434
Na2 O4R 2.414(4) 3_434
Na2 O2W 2.425(4) .
Na2 N1D 2.428(6) .
Na2 N1C 2.631(7) .
O2W Na2 2.404(5) 3_434
N4R C64 1.334(6) .
N4R C24 1.363(6) .
C24 O4R 1.297(6) .
C24 C34 1.410(7) .
O4R Na2 2.414(4) 3_434
C34 C44 1.373(7) .
C44 C54 1.391(8) .
C54 C64 1.362(7) .
C64 Cl4 1.735(5) .
N5R C65 1.343(6) .
N5R C25 1.352(6) .
C25 O5R 1.293(6) .
C25 C35 1.401(7) .
C35 C45 1.362(8) .
C45 C55 1.392(8) .
C55 C65 1.357(7) .
C65 Cl5 1.735(5) .
N6R C66 1.327(6) .
N6R C26 1.368(6) .
C26 O6R 1.289(6) .
C26 C36 1.412(8) .
C36 C46 1.369(8) .
C46 C56 1.396(8) .
C56 C66 1.362(8) .
C66 Cl6 1.735(5) .
N1C C2C 1.120(8) .
C2C C3C 1.451(10) .
N1D C2D 1.125(7) .
C2D C3D 1.452(8) .
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_4
O3R Na1 O1W Na1 116.03(12) 2_553 2_553
N1A Na1 O1W Na1 -153.5(2) . 2_553
N1B Na1 O1W Na1 8.8(3) . 2_553
O1R Na1 O1W Na1 -59.94(10) . 2_553
N2R Ni1 N1R C61 94.9(6) . .
N3R Ni1 N1R C61 -15.4(7) . .
O3R Ni1 N1R C61 -79.4(6) . .
O2R Ni1 N1R C61 155.9(5) . .
O1R Ni1 N1R C61 -171.4(7) . .
N2R Ni1 N1R C21 -95.5(3) . .
N3R Ni1 N1R C21 154.1(3) . .
O3R Ni1 N1R C21 90.1(3) . .
O2R Ni1 N1R C21 -34.6(6) . .
O1R Ni1 N1R C21 -1.9(3) . .
C61 N1R C21 O1R 176.5(4) . .
Ni1 N1R C21 O1R 3.1(5) . .
C61 N1R C21 C31 -2.6(7) . .
Ni1 N1R C21 C31 -175.9(4) . .
N1R C21 O1R Ni1 -3.0(4) . .
C31 C21 O1R Ni1 176.0(5) . .
N1R C21 O1R Na1 -168.3(4) . .
C31 C21 O1R Na1 10.6(11) . .
N1R Ni1 O1R C21 2.0(3) . .
N2R Ni1 O1R C21 105.5(3) . .
N3R Ni1 O1R C21 -61.3(5) . .
O3R Ni1 O1R C21 -88.7(3) . .
O2R Ni1 O1R C21 170.5(3) . .
N1R Ni1 O1R Na1 173.1(3) . .
N2R Ni1 O1R Na1 -83.5(2) . .
N3R Ni1 O1R Na1 109.7(3) . .
O3R Ni1 O1R Na1 82.3(2) . .
O2R Ni1 O1R Na1 -18.4(2) . .
O1W Na1 O1R C21 131.0(7) . .
O3R Na1 O1R C21 118.0(7) 2_553 .
N1A Na1 O1R C21 -117.1(7) . .
N1B Na1 O1R C21 -19.9(7) . .
O1W Na1 O1R Ni1 -31.9(2) . .
O3R Na1 O1R Ni1 -44.9(6) 2_553 .
N1A Na1 O1R Ni1 80.0(2) . .
N1B Na1 O1R Ni1 177.2(2) . .
O1R C21 C31 C41 -175.0(5) . .
N1R C21 C31 C41 3.9(8) . .
C21 C31 C41 C51 -2.4(9) . .
C31 C41 C51 C61 -0.4(9) . .
C21 N1R C61 C51 -0.3(8) . .
Ni1 N1R C61 C51 167.5(5) . .
C21 N1R C61 Cl1 179.0(4) . .
Ni1 N1R C61 Cl1 -13.1(8) . .
C41 C51 C61 N1R 1.8(8) . .
C41 C51 C61 Cl1 -177.5(4) . .
N1R Ni1 N2R C62 -22.4(8) . .
N3R Ni1 N2R C62 86.0(7) . .
O3R Ni1 N2R C62 140.1(7) . .
O2R Ni1 N2R C62 178.5(8) . .
O1R Ni1 N2R C62 -88.0(7) . .
N1R Ni1 N2R C22 156.3(3) . .
N3R Ni1 N2R C22 -95.2(3) . .
O3R Ni1 N2R C22 -41.1(6) . .
O2R Ni1 N2R C22 -2.7(3) . .
O1R Ni1 N2R C22 90.8(3) . .
C62 N2R C22 O2R -176.3(5) . .
Ni1 N2R C22 O2R 4.4(4) . .
C62 N2R C22 C32 1.7(8) . .
Ni1 N2R C22 C32 -177.6(5) . .
N2R C22 O2R Ni1 -4.2(4) . .
C32 C22 O2R Ni1 177.9(6) . .
N1R Ni1 O2R C22 -65.8(5) . .
N2R Ni1 O2R C22 2.9(3) . .
N3R Ni1 O2R C22 105.7(3) . .
O3R Ni1 O2R C22 170.9(3) . .
O1R Ni1 O2R C22 -95.0(3) . .
O2R C22 C32 C42 177.5(6) . .
N2R C22 C32 C42 -0.3(9) . .
C22 C32 C42 C52 -0.8(10) . .
C32 C42 C52 C62 0.4(10) . .
C22 N2R C62 C52 -2.1(8) . .
Ni1 N2R C62 C52 176.5(5) . .
C22 N2R C62 Cl2 176.0(4) . .
Ni1 N2R C62 Cl2 -5.4(9) . .
C42 C52 C62 N2R 1.1(9) . .
C42 C52 C62 Cl2 -177.0(5) . .
N1R Ni1 N3R C63 90.6(7) . .
N2R Ni1 N3R C63 -20.7(7) . .
O3R Ni1 N3R C63 176.5(8) . .
O2R Ni1 N3R C63 -86.2(7) . .
O1R Ni1 N3R C63 145.8(6) . .
N1R Ni1 N3R C23 -85.4(3) . .
N2R Ni1 N3R C23 163.3(3) . .
O3R Ni1 N3R C23 0.5(3) . .
O2R Ni1 N3R C23 97.8(3) . .
O1R Ni1 N3R C23 -30.2(5) . .
C63 N3R C23 O3R -178.5(4) . .
Ni1 N3R C23 O3R -0.8(5) . .
C63 N3R C23 C33 1.3(7) . .
Ni1 N3R C23 C33 179.0(5) . .
N3R C23 O3R Ni1 0.8(4) . .
C33 C23 O3R Ni1 -179.1(5) . .
N3R C23 O3R Na1 -161.6(7) . 2_553
C33 C23 O3R Na1 18.6(13) . 2_553
N1R Ni1 O3R C23 102.5(3) . .
N2R Ni1 O3R C23 -60.8(6) . .
N3R Ni1 O3R C23 -0.5(3) . .
O2R Ni1 O3R C23 -95.4(3) . .
O1R Ni1 O3R C23 166.4(3) . .
N1R Ni1 O3R Na1 -84.3(2) . 2_553
N2R Ni1 O3R Na1 112.3(5) . 2_553
N3R Ni1 O3R Na1 172.6(2) . 2_553
O2R Ni1 O3R Na1 77.8(2) . 2_553
O1R Ni1 O3R Na1 -20.5(2) . 2_553
O3R C23 C33 C43 -179.1(5) . .
N3R C23 C33 C43 1.1(8) . .
C23 C33 C43 C53 -2.1(9) . .
C33 C43 C53 C63 0.8(9) . .
C23 N3R C63 C53 -2.9(8) . .
Ni1 N3R C63 C53 -178.3(5) . .
C23 N3R C63 Cl3 177.5(4) . .
Ni1 N3R C63 Cl3 2.0(9) . .
C43 C53 C63 N3R 1.8(9) . .
C43 C53 C63 Cl3 -178.6(4) . .
O1W Na1 N1A C2A 125.3(23) . .
O3R Na1 N1A C2A -151.3(23) 2_553 .
N1B Na1 N1A C2A -45.5(24) . .
O1R Na1 N1A C2A 43.5(24) . .
Na1 N1A C2A C3A 74.8(260) . .
O1W Na1 N1B C2B 40.2(55) . .
O3R Na1 N1B C2B -60.8(54) 2_553 .
N1A Na1 N1B C2B -156.2(53) . .
O1R Na1 N1B C2B 106.7(54) . .
Na1 N1B C2B C3B 62.8(424) . .
O5R Na2 O2W Na2 -81.4(2) . 3_434
O2W Na2 O2W Na2 0.0 3_434 3_434
O4R Na2 O2W Na2 96.1(2) 3_434 3_434
N1D Na2 O2W Na2 97.7(9) . 3_434
N1C Na2 O2W Na2 -172.0(2) . 3_434
N6R Ni2 N4R C64 -25.1(8) . .
N5R Ni2 N4R C64 82.0(7) . .
O4R Ni2 N4R C64 176.6(8) . .
O5R Ni2 N4R C64 134.1(7) . .
O6R Ni2 N4R C64 -90.5(7) . .
N6R Ni2 N4R C24 158.3(3) . .
N5R Ni2 N4R C24 -94.7(3) . .
O4R Ni2 N4R C24 0.0(3) . .
O5R Ni2 N4R C24 -42.6(5) . .
O6R Ni2 N4R C24 92.8(3) . .
C64 N4R C24 O4R -178.0(4) . .
Ni2 N4R C24 O4R 0.1(4) . .
C64 N4R C24 C34 2.5(7) . .
Ni2 N4R C24 C34 -179.4(4) . .
N4R C24 O4R Ni2 -0.1(4) . .
C34 C24 O4R Ni2 179.4(5) . .
N4R C24 O4R Na2 -130.0(4) . 3_434
C34 C24 O4R Na2 49.4(7) . 3_434
N6R Ni2 O4R C24 -75.2(5) . .
N5R Ni2 O4R C24 100.1(3) . .
N4R Ni2 O4R C24 0.0(3) . .
O5R Ni2 O4R C24 164.4(3) . .
O6R Ni2 O4R C24 -98.0(3) . .
N6R Ni2 O4R Na2 59.8(5) . 3_434
N5R Ni2 O4R Na2 -124.9(2) . 3_434
N4R Ni2 O4R Na2 135.1(2) . 3_434
O5R Ni2 O4R Na2 -60.6(2) . 3_434
O6R Ni2 O4R Na2 37.0(2) . 3_434
O4R C24 C34 C44 179.6(5) . .
N4R C24 C34 C44 -0.9(8) . .
C24 C34 C44 C54 -0.3(9) . .
C34 C44 C54 C64 0.1(9) . .
C24 N4R C64 C54 -2.9(8) . .
Ni2 N4R C64 C54 -179.1(5) . .
C24 N4R C64 Cl4 178.6(4) . .
Ni2 N4R C64 Cl4 2.4(9) . .
C44 C54 C64 N4R 1.6(8) . .
C44 C54 C64 Cl4 180.0(4) . .
N6R Ni2 N5R C65 88.5(7) . .
N4R Ni2 N5R C65 -24.1(7) . .
O4R Ni2 N5R C65 -89.8(7) . .
O5R Ni2 N5R C65 176.4(7) . .
O6R Ni2 N5R C65 138.0(6) . .
N6R Ni2 N5R C25 -88.7(3) . .
N4R Ni2 N5R C25 158.7(3) . .
O4R Ni2 N5R C25 93.0(3) . .
O5R Ni2 N5R C25 -0.8(3) . .
O6R Ni2 N5R C25 -39.2(5) . .
C65 N5R C25 O5R -177.1(4) . .
Ni2 N5R C25 O5R 1.3(4) . .
C65 N5R C25 C35 2.2(7) . .
Ni2 N5R C25 C35 -179.5(4) . .
N5R C25 O5R Ni2 -1.2(4) . .
C35 C25 O5R Ni2 179.6(5) . .
N5R C25 O5R Na2 -143.3(4) . .
C35 C25 O5R Na2 37.5(8) . .
N6R Ni2 O5R C25 101.9(3) . .
N5R Ni2 O5R C25 0.8(3) . .
N4R Ni2 O5R C25 -58.4(5) . .
O4R Ni2 O5R C25 -96.3(3) . .
O6R Ni2 O5R C25 165.7(3) . .
N6R Ni2 O5R Na2 -107.9(2) . .
N5R Ni2 O5R Na2 151.0(3) . .
N4R Ni2 O5R Na2 91.8(4) . .
O4R Ni2 O5R Na2 53.9(2) . .
O6R Ni2 O5R Na2 -44.1(2) . .
O2W Na2 O5R C25 63.3(5) 3_434 .
O4R Na2 O5R C25 134.4(9) 3_434 .
O2W Na2 O5R C25 147.4(5) . .
N1D Na2 O5R C25 -32.4(5) . .
N1C Na2 O5R C25 -128.0(5) . .
O2W Na2 O5R Ni2 -70.5(2) 3_434 .
O4R Na2 O5R Ni2 0.5(11) 3_434 .
O2W Na2 O5R Ni2 13.5(2) . .
N1D Na2 O5R Ni2 -166.2(2) . .
N1C Na2 O5R Ni2 98.1(2) . .
O5R C25 C35 C45 178.0(5) . .
N5R C25 C35 C45 -1.1(8) . .
C25 C35 C45 C55 -1.4(9) . .
C35 C45 C55 C65 2.7(9) . .
C25 N5R C65 C55 -0.7(8) . .
Ni2 N5R C65 C55 -177.5(5) . .
C25 N5R C65 Cl5 177.9(4) . .
Ni2 N5R C65 Cl5 1.1(9) . .
C45 C55 C65 N5R -1.7(9) . .
C45 C55 C65 Cl5 179.8(4) . .
N5R Ni2 N6R C66 -10.2(7) . .
N4R Ni2 N6R C66 98.2(6) . .
O4R Ni2 N6R C66 165.2(5) . .
O5R Ni2 N6R C66 -73.7(6) . .
O6R Ni2 N6R C66 -169.4(7) . .
N5R Ni2 N6R C26 153.9(3) . .
N4R Ni2 N6R C26 -97.7(3) . .
O4R Ni2 N6R C26 -30.7(6) . .
O5R Ni2 N6R C26 90.4(3) . .
O6R Ni2 N6R C26 -5.3(3) . .
C66 N6R C26 O6R 179.1(4) . .
Ni2 N6R C26 O6R 8.6(4) . .
C66 N6R C26 C36 0.0(7) . .
Ni2 N6R C26 C36 -170.4(5) . .
N6R C26 O6R Ni2 -8.3(4) . .
C36 C26 O6R Ni2 170.7(5) . .
N6R Ni2 O6R C26 5.7(3) . .
N5R Ni2 O6R C26 -50.6(5) . .
N4R Ni2 O6R C26 111.6(3) . .
O4R Ni2 O6R C26 176.7(3) . .
O5R Ni2 O6R C26 -84.6(3) . .
O6R C26 C36 C46 -178.4(5) . .
N6R C26 C36 C46 0.6(8) . .
C26 C36 C46 C56 -0.5(9) . .
C36 C46 C56 C66 -0.1(9) . .
C26 N6R C66 C56 -0.7(8) . .
Ni2 N6R C66 C56 161.1(5) . .
C26 N6R C66 Cl6 178.1(4) . .
Ni2 N6R C66 Cl6 -20.1(8) . .
C46 C56 C66 N6R 0.7(8) . .
C46 C56 C66 Cl6 -178.0(4) . .
O5R Na2 N1C C2C 41.9(17) . .
O2W Na2 N1C C2C 99.8(18) 3_434 .
O4R Na2 N1C C2C -148.8(17) 3_434 .
O2W Na2 N1C C2C 136.5(17) . .
N1D Na2 N1C C2C -57.2(17) . .
Na2 N1C C2C C3C 48.7(455) . .
O5R Na2 N1D C2D -159.3(17) . .
O2W Na2 N1D C2D 117.9(17) 3_434 .
O4R Na2 N1D C2D 23.1(17) 3_434 .
O2W Na2 N1D C2D 21.6(23) . .
N1C Na2 N1D C2D -67.3(17) . .
Na2 N1D C2D C3D 49.8(226) . .
