#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/84/4308484.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_4308484
loop_
_publ_author_name
'Eun Young Choi'
'Young-Uk Kwon'
_publ_section_title
;
Diversification of Hydrothermal Reaction Products Induced by Naphthalene
Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              538
_journal_page_last               545
_journal_paper_doi               10.1021/ic049030j
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C96 H64 N12 Ni4 O28'
_chemical_formula_weight         2068.43
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.314(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.500(3)
_cell_length_b                   20.053(3)
_cell_length_c                   19.625(3)
_cell_measurement_temperature    173(2)
_cell_volume                     8738(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25556
_diffrn_reflns_theta_full        28.59
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.942
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4240
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         10262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0705P)²+19.5494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1780
_reflns_number_gt                5904
_reflns_number_total             10262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049030jsi20041203_023532.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4308484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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
Ni1 Ni 0.14128(2) 0.38749(3) 0.89489(3) 0.02452(15) Uani 1 1 d . . .
Ni2 Ni 0.35670(2) 0.60897(3) 0.09244(3) 0.02404(15) Uani 1 1 d . . .
N1 N 0.04900(16) 0.3929(2) 0.89676(18) 0.0310(9) Uani 1 1 d . . .
N2 N 0.23536(16) 0.89639(19) 0.90171(17) 0.0285(8) Uani 1 1 d . . .
N3 N 0.23392(16) 0.3842(2) 0.89326(18) 0.0299(8) Uani 1 1 d . . .
N4 N 0.04954(15) 0.89075(19) 0.90343(17) 0.0278(8) Uani 1 1 d . . .
N8 N 0.2089(2) 0.6397(3) -0.3705(2) 0.0520(13) Uani 1 1 d . . .
N9 N 0.33051(17) 0.6220(2) -0.01436(18) 0.0318(9) Uani 1 1 d . . .
O1 O 0.14371(15) 0.49151(16) 0.91294(15) 0.0358(8) Uani 1 1 d . . .
O2 O 0.12561(13) 0.45190(15) 0.80823(14) 0.0298(7) Uani 1 1 d . . .
OW1 O 0.15091(15) 0.34572(17) 0.99235(15) 0.0377(8) Uani 1 1 d . . .
O3 O 0.12833(14) 0.30039(16) 0.84265(15) 0.0335(7) Uani 1 1 d . . .
O4 O 0.12439(13) 0.94621(15) 0.81050(15) 0.0304(7) Uani 1 1 d . . .
O5 O 0.14067(14) 0.99481(16) 0.91154(14) 0.0310(7) Uani 1 1 d . . .
O6 O 0.13981(15) 0.79865(16) 0.86695(17) 0.0369(8) Uani 1 1 d . . .
O7 O 0.1513(3) 0.2339(2) 0.9319(2) 0.125(3) Uani 1 1 d . . .
O8 O 0.0345(3) 1.2021(2) 0.6251(2) 0.0845(16) Uani 1 1 d . . .
H8 H 0.0194 1.2034 0.5830 0.127 Uiso 1 1 calc R . .
O9 O 0.0225(2) 1.0929(2) 0.61072(19) 0.0686(13) Uani 1 1 d . . .
O10 O 0.0567(3) 0.7169(2) 0.6348(2) 0.0864(17) Uani 1 1 d . . .
H10 H 0.0418 0.7210 0.5930 0.130 Uiso 1 1 calc R . .
O11 O 0.0433(2) 0.6084(2) 0.6135(2) 0.0786(15) Uani 1 1 d . . .
O12 O 0.1085(2) 0.73808(19) 0.94828(18) 0.0580(11) Uani 1 1 d . . .
OW2 O -0.0039(2) 0.2560(2) 1.00521(19) 0.0724(14) Uani 1 1 d . . .
C1 C 0.0091(2) 0.3779(3) 0.8408(2) 0.0549(17) Uani 1 1 d . . .
H1 H 0.0241 0.3641 0.8005 0.066 Uiso 1 1 calc R . .
C2 C 0.0273(2) 0.4114(3) 0.9518(2) 0.0431(13) Uani 1 1 d . . .
H2 H 0.0547 0.4226 0.9922 0.052 Uiso 1 1 calc R . .
C3 C -0.0527(2) 0.3812(3) 0.8379(3) 0.0532(16) Uani 1 1 d . . .
H3 H -0.0791 0.3710 0.7963 0.064 Uiso 1 1 calc R . .
C4 C -0.0337(2) 0.4153(3) 0.9537(3) 0.0458(14) Uani 1 1 d . . .
H4 H -0.0474 0.4288 0.9949 0.055 Uiso 1 1 calc R . .
C5 C -0.0751(2) 0.3993(3) 0.8952(2) 0.0332(11) Uani 1 1 d . . .
C6 C -0.14070(19) 0.4001(2) 0.8958(2) 0.0297(10) Uani 1 1 d . . .
C7 C -0.1818(2) 0.3640(3) 0.8484(2) 0.0399(12) Uani 1 1 d . . .
H7 H -0.1677 0.3393 0.8129 0.048 Uiso 1 1 calc R . .
C8 C -0.1648(2) 0.4352(3) 0.9452(2) 0.0352(11) Uani 1 1 d . . .
H8 H -0.1394 0.4612 0.9784 0.042 Uiso 1 1 calc R . .
C9 C -0.2419(2) 0.3640(2) 0.8528(2) 0.0333(11) Uani 1 1 d . . .
H9 H -0.2686 0.3397 0.8193 0.040 Uiso 1 1 calc R . .
C10 C -0.2254(2) 0.4326(3) 0.9462(2) 0.0353(11) Uani 1 1 d . . .
H10 H -0.2408 0.4578 0.9803 0.042 Uiso 1 1 calc R . .
C11 C 0.2555(2) 0.3964(3) 0.8357(2) 0.0348(11) Uani 1 1 d . . .
H11 H 0.2276 0.4040 0.7946 0.042 Uiso 1 1 calc R . .
C12 C 0.2744(2) 0.3704(3) 0.9482(3) 0.0523(16) Uani 1 1 d . . .
H12 H 0.2603 0.3596 0.9899 0.063 Uiso 1 1 calc R . .
C13 C 0.3158(2) 0.3986(3) 0.8319(2) 0.0357(11) Uani 1 1 d . . .
H13 H 0.3287 0.4079 0.7891 0.043 Uiso 1 1 calc R . .
C14 C 0.3356(2) 0.3707(3) 0.9491(3) 0.0541(17) Uani 1 1 d . . .
H14 H 0.3621 0.3595 0.9902 0.065 Uiso 1 1 calc R . .
C15 C 0.35826(19) 0.3870(2) 0.8911(2) 0.0298(10) Uani 1 1 d . . .
C16 C 0.42391(19) 0.3906(2) 0.8933(2) 0.0306(10) Uani 1 1 d . . .
C17 C 0.4505(2) 0.3744(3) 0.8382(2) 0.0416(13) Uani 1 1 d . . .
H17 H 0.4266 0.3634 0.7952 0.050 Uiso 1 1 calc R . .
C18 C 0.4616(2) 0.4092(3) 0.9532(3) 0.0513(16) Uani 1 1 d . . .
H18 H 0.4452 0.4222 0.9928 0.062 Uiso 1 1 calc R . .
C19 C 0.5125(2) 0.3741(3) 0.8454(2) 0.0430(14) Uani 1 1 d . . .
H19 H 0.5302 0.3613 0.8066 0.052 Uiso 1 1 calc R . .
C20 C 0.5232(2) 0.4088(3) 0.9550(2) 0.0475(15) Uani 1 1 d . . .
H20 H 0.5480 0.4225 0.9965 0.057 Uiso 1 1 calc R . .
C21 C 0.3354(2) 0.4286(2) 1.4429(2) 0.0338(11) Uani 1 1 d . . .
H21 H 0.3553 0.4680 1.4611 0.041 Uiso 1 1 calc R . .
C22 C 0.3016(2) 0.3236(3) 1.4584(2) 0.0386(12) Uani 1 1 d . . .
H22 H 0.2980 0.2868 1.4880 0.046 Uiso 1 1 calc R . .
C23 C 0.3128(2) 0.4261(3) 1.3738(2) 0.0362(11) Uani 1 1 d . . .
H23 H 0.3181 0.4630 1.3451 0.043 Uiso 1 1 calc R . .
C24 C 0.2766(2) 0.3182(3) 1.3896(2) 0.0400(12) Uani 1 1 d . . .
H24 H 0.2556 0.2788 1.3729 0.048 Uiso 1 1 calc R . .
C25 C 0.2822(2) 0.3701(2) 1.3454(2) 0.0322(11) Uani 1 1 d . . .
C26 C 0.2567(2) 0.3665(3) 1.2703(2) 0.0351(11) Uani 1 1 d . . .
C27 C 0.2402(2) 0.4227(3) 1.2327(3) 0.0490(14) Uani 1 1 d . . .
H27 H 0.2453 0.4653 1.2541 0.059 Uiso 1 1 calc R . .
C28 C 0.2488(2) 0.3064(3) 1.2358(3) 0.0488(14) Uani 1 1 d . . .
H28 H 0.2594 0.2657 1.2594 0.059 Uiso 1 1 calc R . .
C29 C 0.2161(3) 0.4175(3) 1.1631(3) 0.0561(16) Uani 1 1 d . . .
H29 H 0.2042 0.4573 1.1384 0.067 Uiso 1 1 calc R . .
C30 C 0.2250(3) 0.3064(3) 1.1659(3) 0.0565(16) Uani 1 1 d . . .
H30 H 0.2200 0.2646 1.1429 0.068 Uiso 1 1 calc R . .
C31 C 0.1284(2) 0.5006(2) 0.8491(2) 0.0290(10) Uani 1 1 d . . .
C32 C 0.1138(2) 0.5689(2) 0.8220(2) 0.0311(10) Uani 1 1 d . . .
C33 C 0.1212(2) 0.6233(2) 0.8663(2) 0.0314(11) Uani 1 1 d . . .
H33 H 0.1333 0.6163 0.9144 0.038 Uiso 1 1 calc R . .
C34 C 0.0922(2) 0.5789(3) 0.7525(2) 0.0366(11) Uani 1 1 d . . .
H34 H 0.0847 0.5419 0.7221 0.044 Uiso 1 1 calc R . .
C35 C 0.1113(2) 0.6878(2) 0.8412(2) 0.0325(11) Uani 1 1 d . . .
C36 C 0.0815(2) 0.6434(3) 0.7275(2) 0.0388(12) Uani 1 1 d . . .
C37 C 0.0923(2) 0.6972(3) 0.7713(2) 0.0408(12) Uani 1 1 d . . .
H37 H 0.0868 0.7411 0.7533 0.049 Uiso 1 1 calc R . .
C38 C 0.1202(2) 0.7455(3) 0.8901(2) 0.0352(11) Uani 1 1 d . . .
C39 C 0.0583(3) 0.6528(3) 0.6519(3) 0.0513(15) Uani 1 1 d . . .
C40 C 0.1329(3) 0.2442(3) 0.8704(2) 0.0454(14) Uani 1 1 d . . .
C41 C 0.1161(2) 0.1843(2) 0.8258(2) 0.0331(11) Uani 1 1 d . . .
C42 C 0.1278(2) 0.1212(2) 0.8533(2) 0.0335(11) Uani 1 1 d . . .
H42 H 0.1464 0.1167 0.9001 0.040 Uiso 1 1 calc R . .
C43 C 0.0870(2) 0.1902(2) 0.7579(2) 0.0327(11) Uani 1 1 d . . .
H43 H 0.0779 0.2332 0.7384 0.039 Uiso 1 1 calc R . .
C44 C 0.1130(2) 0.0646(2) 0.8142(2) 0.0280(10) Uani 1 1 d . . .
C45 C 0.0712(2) 0.1341(3) 0.7188(2) 0.0336(11) Uani 1 1 d . . .
C46 C 0.0837(2) 0.0707(2) 0.7462(2) 0.0307(10) Uani 1 1 d . . .
H46 H 0.0724 0.0322 0.7190 0.037 Uiso 1 1 calc R . .
C47 C 0.12669(19) -0.0019(2) 0.8467(2) 0.0276(10) Uani 1 1 d . . .
C48 C 0.0401(3) 0.1392(3) 0.6457(2) 0.0451(13) Uani 1 1 d . . .
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'
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'
Ni Ni 0.3393 1.1124 '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'
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
O3 Ni1 OW1 95.98(13) . . ?
O3 Ni1 N1 89.52(14) . . ?
OW1 Ni1 N1 87.73(14) . . ?
O3 Ni1 N3 91.55(14) . . ?
OW1 Ni1 N3 92.63(14) . . ?
N1 Ni1 N3 178.83(16) . . ?
O3 Ni1 O1 159.12(12) . . ?
OW1 Ni1 O1 104.40(13) . . ?
N1 Ni1 O1 86.82(14) . . ?
N3 Ni1 O1 92.01(14) . . ?
O3 Ni1 O2 97.35(12) . . ?
OW1 Ni1 O2 165.57(13) . . ?
N1 Ni1 O2 86.88(13) . . ?
N3 Ni1 O2 92.51(13) . . ?
O1 Ni1 O2 61.95(11) . . ?
O3 Ni1 C31 128.10(13) . . ?
OW1 Ni1 C31 134.93(14) . . ?
N1 Ni1 C31 84.18(15) . . ?
N3 Ni1 C31 94.78(15) . . ?
O1 Ni1 C31 31.05(12) . . ?
O2 Ni1 C31 31.03(12) . . ?
O6 Ni2 O5 159.11(12) 7_566 7_566 ?
O6 Ni2 N2 90.06(14) 7_566 7_566 ?
O5 Ni2 N2 89.15(14) 7_566 7_566 ?
O6 Ni2 N4 90.45(14) 7_566 7_566 ?
O5 Ni2 N4 88.26(14) 7_566 7_566 ?
N2 Ni2 N4 174.02(13) 7_566 7_566 ?
O6 Ni2 N9 105.52(15) 7_566 . ?
O5 Ni2 N9 95.27(13) 7_566 . ?
N2 Ni2 N9 86.61(14) 7_566 . ?
N4 Ni2 N9 98.99(14) 7_566 . ?
O6 Ni2 O4 97.54(12) 7_566 7_566 ?
O5 Ni2 O4 61.58(11) 7_566 7_566 ?
N2 Ni2 O4 88.90(12) 7_566 7_566 ?
N4 Ni2 O4 85.12(12) 7_566 7_566 ?
N9 Ni2 O4 156.50(14) . 7_566 ?
O6 Ni2 C47 128.22(14) 7_566 7_556 ?
O5 Ni2 C47 30.92(12) 7_566 7_556 ?
N2 Ni2 C47 90.14(14) 7_566 7_556 ?
N4 Ni2 C47 84.87(14) 7_566 7_556 ?
N9 Ni2 C47 126.17(15) . 7_556 ?
O4 Ni2 C47 30.71(12) 7_566 7_556 ?
C2 N1 C1 116.8(4) . . ?
C2 N1 Ni1 122.3(3) . . ?
C1 N1 Ni1 120.8(3) . . ?
C9 N2 C10 116.3(4) 3 3 ?
C9 N2 Ni2 120.9(3) 3 7_566 ?
C10 N2 Ni2 122.8(3) 3 7_566 ?
C11 N3 C12 115.8(4) . . ?
C11 N3 Ni1 120.8(3) . . ?
C12 N3 Ni1 123.4(3) . . ?
C20 N4 C19 115.5(4) 3_455 3_455 ?
C20 N4 Ni2 123.4(3) 3_455 7_566 ?
C19 N4 Ni2 121.1(3) 3_455 7_566 ?
C30 N8 C29 116.3(5) 6_564 6_564 ?
C21 N9 C22 117.0(4) 6_564 6_564 ?
C21 N9 Ni2 119.7(3) 6_564 . ?
C22 N9 Ni2 122.7(3) 6_564 . ?
C31 O1 Ni1 88.9(3) . . ?
C31 O2 Ni1 88.7(3) . . ?
C40 O3 Ni1 124.3(3) . . ?
C47 O4 Ni2 86.7(2) 1_565 7_566 ?
C47 O5 Ni2 91.0(3) 1_565 7_566 ?
C38 O6 Ni2 128.7(3) . 7_566 ?
N1 C1 C3 124.1(5) . . ?
N1 C2 C4 123.0(4) . . ?
C5 C3 C1 119.0(4) . . ?
C2 C4 C5 120.0(4) . . ?
C3 C5 C4 117.2(4) . . ?
C3 C5 C6 121.0(4) . . ?
C4 C5 C6 121.8(4) . . ?
C8 C6 C7 116.0(4) . . ?
C8 C6 C5 121.2(4) . . ?
C7 C6 C5 122.8(4) . . ?
C9 C7 C6 120.7(4) . . ?
C10 C8 C6 119.8(4) . . ?
N2 C9 C7 123.0(4) 3_445 . ?
N2 C10 C8 124.2(4) 3_445 . ?
N3 C11 C13 123.7(4) . . ?
N3 C12 C14 124.5(5) . . ?
C11 C13 C15 119.9(4) . . ?
C15 C14 C12 120.0(4) . . ?
C14 C15 C13 115.9(4) . . ?
C14 C15 C16 119.8(4) . . ?
C13 C15 C16 124.3(4) . . ?
C17 C16 C18 116.8(4) . . ?
C17 C16 C15 122.3(4) . . ?
C18 C16 C15 120.8(4) . . ?
C16 C17 C19 119.3(4) . . ?
C20 C18 C16 119.7(5) . . ?
N4 C19 C17 124.4(4) 3_545 . ?
N4 C20 C18 124.2(4) 3_545 . ?
N9 C21 C23 122.7(5) 6_567 . ?
N9 C22 C24 123.3(5) 6_567 . ?
C21 C23 C25 120.6(5) . . ?
C25 C24 C22 119.6(5) . . ?
C24 C25 C23 116.8(4) . . ?
C24 C25 C26 121.7(5) . . ?
C23 C25 C26 121.5(4) . . ?
C27 C26 C28 117.0(5) . . ?
C27 C26 C25 121.4(5) . . ?
C28 C26 C25 121.6(5) . . ?
C26 C27 C29 119.9(6) . . ?
C26 C28 C30 118.9(5) . . ?
N8 C29 C27 123.5(6) 6_567 . ?
N8 C30 C28 124.4(6) 6_567 . ?
O2 C31 O1 120.0(4) . . ?
O2 C31 C32 120.1(4) . . ?
O1 C31 C32 119.9(4) . . ?
O2 C31 Ni1 60.3(2) . . ?
O1 C31 Ni1 60.1(2) . . ?
C32 C31 Ni1 174.1(3) . . ?
C34 C32 C33 119.4(4) . . ?
C34 C32 C31 120.4(4) . . ?
C33 C32 C31 120.2(4) . . ?
C32 C33 C35 120.9(4) . . ?
C32 C34 C36 119.7(4) . . ?
C37 C35 C33 119.0(4) . . ?
C37 C35 C38 121.3(4) . . ?
C33 C35 C38 119.7(4) . . ?
C37 C36 C34 120.3(4) . . ?
C37 C36 C39 121.1(5) . . ?
C34 C36 C39 118.6(5) . . ?
C36 C37 C35 120.6(5) . . ?
O12 C38 O6 125.3(5) . . ?
O12 C38 C35 118.6(5) . . ?
O6 C38 C35 116.0(4) . . ?
O11 C39 O10 125.2(5) . . ?
O11 C39 C36 123.6(6) . . ?
O10 C39 C36 111.2(5) . . ?
O7 C40 O3 124.8(5) . . ?
O7 C40 C41 116.9(5) . . ?
O3 C40 C41 118.2(4) . . ?
C42 C41 C43 118.8(4) . . ?
C42 C41 C40 119.4(4) . . ?
C43 C41 C40 121.7(4) . . ?
C44 C42 C41 121.4(4) . . ?
C45 C43 C41 120.2(4) . . ?
C42 C44 C46 119.7(4) . . ?
C42 C44 C47 118.9(4) . . ?
C46 C44 C47 121.4(4) . . ?
C43 C45 C46 121.0(4) . . ?
C43 C45 C48 121.2(5) . . ?
C46 C45 C48 117.8(5) . . ?
C45 C46 C44 118.9(4) . . ?
O4 C47 O5 120.6(4) 1_545 1_545 ?
O4 C47 C44 120.8(4) 1_545 . ?
O5 C47 C44 118.6(4) 1_545 . ?
O4 C47 Ni2 62.6(2) 1_545 7_556 ?
O5 C47 Ni2 58.1(2) 1_545 7_556 ?
C44 C47 Ni2 174.9(3) . 7_556 ?
O9 C48 O8 124.3(5) 1_545 1_545 ?
O9 C48 C45 124.4(5) 1_545 . ?
O8 C48 C45 111.3(5) 1_545 . ?
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
Ni1 O3 2.022(3) . ?
Ni1 OW1 2.067(3) . ?
Ni1 N1 2.085(4) . ?
Ni1 N3 2.091(4) . ?
Ni1 O1 2.115(3) . ?
Ni1 O2 2.119(3) . ?
Ni1 C31 2.440(5) . ?
Ni2 O6 2.013(3) 7_566 ?
Ni2 O5 2.084(3) 7_566 ?
Ni2 N2 2.096(4) 7_566 ?
Ni2 N4 2.098(3) 7_566 ?
Ni2 N9 2.100(4) . ?
Ni2 O4 2.184(3) 7_566 ?
Ni2 C47 2.455(5) 7_556 ?
N1 C2 1.308(6) . ?
N1 C1 1.335(6) . ?
N2 C9 1.327(6) 3 ?
N2 C10 1.348(6) 3 ?
N2 Ni2 2.096(4) 7_566 ?
N3 C11 1.323(6) . ?
N3 C12 1.324(6) . ?
N4 C20 1.304(6) 3_455 ?
N4 C19 1.340(6) 3_455 ?
N4 Ni2 2.098(3) 7_566 ?
N8 C30 1.314(7) 6_564 ?
N8 C29 1.320(7) 6_564 ?
N9 C21 1.332(6) 6_564 ?
N9 C22 1.337(6) 6_564 ?
O1 C31 1.259(5) . ?
O2 C31 1.258(5) . ?
O3 C40 1.249(6) . ?
O4 C47 1.256(5) 1_565 ?
O4 Ni2 2.184(3) 7_566 ?
O5 C47 1.262(5) 1_565 ?
O5 Ni2 2.084(3) 7_566 ?
O6 C38 1.267(6) . ?
O6 Ni2 2.013(3) 7_566 ?
O7 C40 1.228(6) . ?
O8 C48 1.325(7) 1_565 ?
O9 C48 1.183(7) 1_565 ?
O10 C39 1.326(7) . ?
O11 C39 1.180(7) . ?
O12 C38 1.221(6) . ?
C1 C3 1.386(7) . ?
C2 C4 1.381(7) . ?
C3 C5 1.354(7) . ?
C4 C5 1.393(6) . ?
C5 C6 1.478(6) . ?
C6 C8 1.378(6) . ?
C6 C7 1.401(6) . ?
C7 C9 1.370(7) . ?
C8 C10 1.369(6) . ?
C9 N2 1.327(6) 3_445 ?
C10 N2 1.348(6) 3_445 ?
C11 C13 1.371(6) . ?
C12 C14 1.374(7) . ?
C13 C15 1.400(6) . ?
C14 C15 1.359(6) . ?
C15 C16 1.473(6) . ?
C16 C17 1.356(6) . ?
C16 C18 1.384(6) . ?
C17 C19 1.381(7) . ?
C18 C20 1.380(7) . ?
C19 N4 1.340(6) 3_545 ?
C20 N4 1.304(6) 3_545 ?
C21 N9 1.332(6) 6_567 ?
C21 C23 1.370(6) . ?
C22 N9 1.337(6) 6_567 ?
C22 C24 1.380(6) . ?
C23 C25 1.384(7) . ?
C24 C25 1.374(7) . ?
C25 C26 1.495(6) . ?
C26 C27 1.364(7) . ?
C26 C28 1.381(7) . ?
C27 C29 1.389(7) . ?
C28 C30 1.388(7) . ?
C29 N8 1.320(7) 6_567 ?
C30 N8 1.314(7) 6_567 ?
C31 C32 1.488(6) . ?
C32 C34 1.386(6) . ?
C32 C33 1.387(6) . ?
C33 C35 1.389(6) . ?
C34 C36 1.390(7) . ?
C35 C37 1.383(6) . ?
C35 C38 1.496(7) . ?
C36 C37 1.376(7) . ?
C36 C39 1.503(7) . ?
C40 C41 1.497(7) . ?
C41 C42 1.384(6) . ?
C41 C43 1.393(6) . ?
C42 C44 1.379(6) . ?
C43 C45 1.375(6) . ?
C44 C46 1.394(6) . ?
C44 C47 1.490(6) . ?
C45 C46 1.391(6) . ?
C45 C48 1.495(6) . ?
C47 O4 1.256(5) 1_545 ?
C47 O5 1.262(5) 1_545 ?
C47 Ni2 2.455(5) 7_556 ?
C48 O9 1.183(7) 1_545 ?
C48 O8 1.325(7) 1_545 ?
