#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002437.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_7002437
loop_
_publ_author_name
'Labisbal, Elena'
'Rodríguez, Laura'
'Souto, Oscar'
'Sousa-Pedrares, Antonio'
'García-Vázquez, José Arturo'
'Romero, Jaime'
'Sousa, Antonio'
'Yáñez, Matilde'
'Orallo, Francisco'
'Real, José A.'
_publ_section_title
;
 Electrochemical synthesis and structural characterization of Co(II),
 Ni(II) and Cu(II) complexes of
 N,N-bis(4,5-dimethyl-2-hydroxybenzyl)-N-(2-pyridylmethyl)amine
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8644
_journal_page_last               8656
_journal_paper_doi               10.1039/b907539a
_journal_year                    2009
_chemical_formula_sum            'C49 H58.5 N4.5 Ni2 O6.5'
_chemical_formula_weight         931.92
_chemical_name_common
;
bis-(m2-N,N-bis(4,5-Dimethyl-2-oxobenzyl)-N-(2-
pyridylmethyl)amine-(aqua) di-nickel(ii) acetonitrile solvate
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.000(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.083(6)
_cell_length_b                   17.120(7)
_cell_length_c                   19.394(8)
_cell_measurement_reflns_used    795
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.38
_cell_measurement_theta_min      2.38
_cell_volume                     4537(3)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_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  0.1172
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            38942
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.8641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. SADABS: Program for absorption correction
using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9334
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0597
_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)+(0.0685P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                4814
_reflns_number_total             9334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907539a.txt
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C49 H58.50 N4.50 Ni2 O6.50'
_cod_database_code               7002437
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
N1S N 0.4675(8) -0.2441(6) 0.6673(6) 0.059(3) Uiso 0.50 1 d P A 1
C1S C 0.4612(7) -0.1770(6) 0.6743(5) 0.031(2) Uiso 0.50 1 d P A 1
C2S C 0.4540(9) -0.0978(7) 0.6952(7) 0.052(3) Uiso 0.50 1 d P A 1
H1S1 H 0.4466 -0.0962 0.7442 0.078 Uiso 0.50 1 calc PR A 1
H1S2 H 0.3970 -0.0732 0.6635 0.078 Uiso 0.50 1 calc PR A 1
H1S3 H 0.5134 -0.0695 0.6923 0.078 Uiso 0.50 1 calc PR A 1
O1S O 0.4494(8) -0.2239(7) 0.6290(6) 0.090(4) Uiso 0.50 1 d P B 2
O2S O 0.4776(10) -0.0719(8) 0.6546(7) 0.130(5) Uiso 0.50 1 d P C 2
Ni1 Ni 0.45475(4) 0.09524(3) 0.88664(3) 0.01580(16) Uani 1 1 d . . .
Ni2 Ni 0.62890(4) 0.07715(3) 0.80754(3) 0.01830(16) Uani 1 1 d . . .
O1 O 0.4430(2) 0.09494(17) 0.98825(14) 0.0209(7) Uani 1 1 d . . .
O2 O 0.4805(2) 0.08505(16) 0.78688(14) 0.0186(7) Uani 1 1 d . . .
O3 O 0.6284(2) 0.02515(18) 0.71695(17) 0.0329(9) Uani 1 1 d . . .
O4 O 0.6066(2) 0.09450(16) 0.90616(14) 0.0177(7) Uani 1 1 d . . .
O5 O 0.4630(2) -0.02687(17) 0.89336(16) 0.0219(7) Uani 1 1 d D . .
O6 O 0.5963(6) -0.0556(4) 0.8137(4) 0.046(2) Uani 0.50 1 d PD . .
N1 N 0.3006(3) 0.09289(19) 0.84494(18) 0.0163(8) Uani 1 1 d . . .
N2 N 0.4274(3) 0.2156(2) 0.87779(18) 0.0189(9) Uani 1 1 d . . .
N3 N 0.7823(3) 0.06080(19) 0.84558(18) 0.0183(9) Uani 1 1 d . . .
N4 N 0.6727(3) 0.1898(2) 0.80076(18) 0.0193(9) Uani 1 1 d . . .
C1 C 0.3655(4) 0.1250(3) 1.0064(2) 0.0221(11) Uani 1 1 d . . .
C2 C 0.2705(3) 0.1132(3) 0.9656(2) 0.0206(11) Uani 1 1 d . . .
C3 C 0.1904(3) 0.1442(3) 0.9879(3) 0.0250(12) Uani 1 1 d . . .
H3 H 0.1262 0.1363 0.9592 0.030 Uiso 1 1 calc R . .
C4 C 0.2027(4) 0.1860(3) 1.0509(3) 0.0292(12) Uani 1 1 d . . .
C5 C 0.2967(4) 0.1985(3) 1.0915(2) 0.0270(12) Uani 1 1 d . . .
C6 C 0.3766(4) 0.1698(3) 1.0687(2) 0.0285(12) Uani 1 1 d . . .
H6 H 0.4408 0.1809 1.0961 0.034 Uiso 1 1 calc R . .
C7 C 0.1136(4) 0.2152(3) 1.0738(3) 0.0441(15) Uani 1 1 d . . .
H7A H 0.1071 0.1865 1.1162 0.066 Uiso 1 1 calc R . .
H7B H 0.0550 0.2068 1.0353 0.066 Uiso 1 1 calc R . .
H7C H 0.1210 0.2711 1.0848 0.066 Uiso 1 1 calc R . .
C8 C 0.3131(4) 0.2402(3) 1.1617(3) 0.0440(15) Uani 1 1 d . . .
H8A H 0.2808 0.2913 1.1547 0.066 Uiso 1 1 calc R . .
H8B H 0.3834 0.2473 1.1816 0.066 Uiso 1 1 calc R . .
H8C H 0.2856 0.2090 1.1946 0.066 Uiso 1 1 calc R . .
C9 C 0.2541(3) 0.0606(2) 0.9011(2) 0.0206(11) Uani 1 1 d . . .
H9A H 0.2818 0.0084 0.9158 0.025 Uiso 1 1 calc R . .
H9B H 0.1829 0.0544 0.8809 0.025 Uiso 1 1 calc R . .
C10 C 0.2791(3) 0.0381(2) 0.7828(2) 0.0203(10) Uani 1 1 d . . .
H10A H 0.2076 0.0291 0.7679 0.024 Uiso 1 1 calc R . .
H10B H 0.3110 -0.0127 0.7977 0.024 Uiso 1 1 calc R . .
C11 C 0.4128(3) 0.0897(2) 0.7253(2) 0.0163(10) Uani 1 1 d . . .
C12 C 0.4375(3) 0.1165(2) 0.6634(2) 0.0203(11) Uani 1 1 d . . .
H12 H 0.5033 0.1312 0.6659 0.024 Uiso 1 1 calc R . .
C13 C 0.3683(4) 0.1224(3) 0.5982(2) 0.0227(11) Uani 1 1 d . . .
C14 C 0.2711(3) 0.1029(3) 0.5936(2) 0.0235(11) Uani 1 1 d . . .
C15 C 0.2465(3) 0.0770(2) 0.6545(2) 0.0213(11) Uani 1 1 d . . .
H15 H 0.1801 0.0642 0.6517 0.026 Uiso 1 1 calc R . .
C16 C 0.3141(3) 0.0687(2) 0.7201(2) 0.0171(10) Uani 1 1 d . . .
C17 C 0.1923(4) 0.1135(3) 0.5251(2) 0.0349(13) Uani 1 1 d . . .
H17A H 0.1283 0.1004 0.5336 0.052 Uiso 1 1 calc R . .
H17B H 0.2059 0.0792 0.4883 0.052 Uiso 1 1 calc R . .
H17C H 0.1918 0.1680 0.5095 0.052 Uiso 1 1 calc R . .
C18 C 0.3998(4) 0.1514(3) 0.5334(2) 0.0327(13) Uani 1 1 d . . .
H18A H 0.3803 0.1135 0.4947 0.049 Uiso 1 1 calc R . .
H18B H 0.4710 0.1579 0.5451 0.049 Uiso 1 1 calc R . .
H18C H 0.3683 0.2018 0.5184 0.049 Uiso 1 1 calc R . .
C19 C 0.2621(3) 0.1722(2) 0.8233(2) 0.0206(11) Uani 1 1 d . . .
H19A H 0.2021 0.1808 0.8403 0.025 Uiso 1 1 calc R . .
H19B H 0.2438 0.1752 0.7708 0.025 Uiso 1 1 calc R . .
C20 C 0.3339(3) 0.2361(2) 0.8517(2) 0.0179(10) Uani 1 1 d . . .
C21 C 0.3052(4) 0.3133(3) 0.8474(2) 0.0256(12) Uani 1 1 d . . .
H21 H 0.2384 0.3267 0.8292 0.031 Uiso 1 1 calc R . .
C22 C 0.3739(4) 0.3711(3) 0.8698(2) 0.0289(12) Uani 1 1 d . . .
H22 H 0.3552 0.4245 0.8665 0.035 Uiso 1 1 calc R . .
C23 C 0.4705(4) 0.3502(3) 0.8971(2) 0.0273(12) Uani 1 1 d . . .
H23 H 0.5192 0.3889 0.9131 0.033 Uiso 1 1 calc R . .
C24 C 0.4944(3) 0.2719(2) 0.9006(2) 0.0198(10) Uani 1 1 d . . .
H24 H 0.5605 0.2571 0.9199 0.024 Uiso 1 1 calc R . .
C25 C 0.7018(4) 0.0383(3) 0.6860(3) 0.0282(12) Uani 1 1 d . . .
C26 C 0.6816(4) 0.0564(3) 0.6132(3) 0.0400(15) Uani 1 1 d . . .
H26 H 0.6153 0.0599 0.5870 0.048 Uiso 1 1 calc R . .
C27 C 0.7547(5) 0.0692(3) 0.5786(3) 0.0474(17) Uani 1 1 d . . .
C28 C 0.8537(4) 0.0625(3) 0.6160(3) 0.0390(14) Uani 1 1 d . . .
C29 C 0.8738(4) 0.0430(3) 0.6884(3) 0.0293(12) Uani 1 1 d . . .
H29 H 0.9399 0.0380 0.7144 0.035 Uiso 1 1 calc R . .
C30 C 0.7984(4) 0.0307(2) 0.7232(2) 0.0230(11) Uani 1 1 d . . .
C31 C 0.7288(5) 0.0936(4) 0.5015(3) 0.073(2) Uani 1 1 d . . .
H31A H 0.6575 0.0938 0.4836 0.110 Uiso 1 1 calc R . .
H31B H 0.7576 0.0566 0.4738 0.110 Uiso 1 1 calc R . .
H31C H 0.7546 0.1460 0.4971 0.110 Uiso 1 1 calc R . .
C32 C 0.9364(5) 0.0792(4) 0.5820(3) 0.065(2) Uani 1 1 d . . .
H32A H 0.9367 0.1350 0.5705 0.097 Uiso 1 1 calc R . .
H32B H 0.9281 0.0484 0.5384 0.097 Uiso 1 1 calc R . .
H32C H 0.9985 0.0653 0.6149 0.097 Uiso 1 1 calc R . .
C33 C 0.8194(3) 0.0044(2) 0.7994(2) 0.0223(11) Uani 1 1 d . . .
H33A H 0.7886 -0.0472 0.8017 0.027 Uiso 1 1 calc R . .
H33B H 0.8910 -0.0018 0.8178 0.027 Uiso 1 1 calc R . .
C34 C 0.7974(3) 0.0259(2) 0.9180(2) 0.0186(10) Uani 1 1 d . . .
H34A H 0.8666 0.0096 0.9343 0.022 Uiso 1 1 calc R . .
H34B H 0.7564 -0.0216 0.9147 0.022 Uiso 1 1 calc R . .
C35 C 0.6772(3) 0.1082(2) 0.9653(2) 0.0142(10) Uani 1 1 d . . .
C36 C 0.6582(3) 0.1507(2) 1.0214(2) 0.0180(10) Uani 1 1 d . . .
H36 H 0.5942 0.1711 1.0168 0.022 Uiso 1 1 calc R . .
C37 C 0.7290(3) 0.1647(2) 1.0842(2) 0.0207(11) Uani 1 1 d . . .
C38 C 0.8243(3) 0.1376(2) 1.0912(2) 0.0230(11) Uani 1 1 d . . .
C39 C 0.8441(3) 0.0954(2) 1.0347(2) 0.0199(10) Uani 1 1 d . . .
H39 H 0.9087 0.0768 1.0388 0.024 Uiso 1 1 calc R . .
C40 C 0.7733(3) 0.0793(2) 0.9724(2) 0.0178(10) Uani 1 1 d . . .
C41 C 0.7005(4) 0.2082(3) 1.1441(2) 0.0297(12) Uani 1 1 d . . .
H41A H 0.6341 0.2290 1.1273 0.045 Uiso 1 1 calc R . .
H41B H 0.7464 0.2513 1.1599 0.045 Uiso 1 1 calc R . .
H41C H 0.7025 0.1723 1.1838 0.045 Uiso 1 1 calc R . .
C42 C 0.9025(4) 0.1498(3) 1.1584(2) 0.0334(13) Uani 1 1 d . . .
H42A H 0.9636 0.1256 1.1536 0.050 Uiso 1 1 calc R . .
H42B H 0.8819 0.1259 1.1984 0.050 Uiso 1 1 calc R . .
H42C H 0.9129 0.2059 1.1672 0.050 Uiso 1 1 calc R . .
C43 C 0.8348(3) 0.1368(2) 0.8482(2) 0.0207(11) Uani 1 1 d . . .
H43A H 0.8743 0.1365 0.8124 0.025 Uiso 1 1 calc R . .
H43B H 0.8802 0.1430 0.8956 0.025 Uiso 1 1 calc R . .
C44 C 0.7652(3) 0.2052(2) 0.8343(2) 0.0184(10) Uani 1 1 d . . .
C45 C 0.7982(4) 0.2808(2) 0.8522(2) 0.0240(11) Uani 1 1 d . . .
H45 H 0.8640 0.2899 0.8775 0.029 Uiso 1 1 calc R . .
C46 C 0.7341(4) 0.3425(3) 0.8326(2) 0.0307(13) Uani 1 1 d . . .
H46 H 0.7547 0.3946 0.8448 0.037 Uiso 1 1 calc R . .
C47 C 0.6397(4) 0.3270(3) 0.7951(3) 0.0298(13) Uani 1 1 d . . .
H47 H 0.5951 0.3687 0.7794 0.036 Uiso 1 1 calc R . .
C48 C 0.6105(3) 0.2509(2) 0.7804(2) 0.0202(11) Uani 1 1 d . . .
H48 H 0.5449 0.2407 0.7554 0.024 Uiso 1 1 calc R . .
H5A H 0.496(3) -0.047(2) 0.9350(14) 0.030 Uiso 1 1 d D . .
H5B H 0.414(2) -0.053(2) 0.869(2) 0.030 Uiso 1 1 d D . .
H6A H 0.551(5) -0.086(4) 0.782(4) 0.030 Uiso 0.50 1 d PD . .
H6B H 0.550(5) -0.057(5) 0.839(4) 0.030 Uiso 0.50 1 d PD . .
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'
Ni Ni 0.3393 1.1124 '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
N1S C1S C2S 170.1(13) . . ?
O1 Ni1 O2 172.72(11) . . ?
O1 Ni1 O4 98.40(11) . . ?
O2 Ni1 O4 76.32(11) . . ?
O1 Ni1 O5 87.32(12) . . ?
O2 Ni1 O5 87.37(12) . . ?
O4 Ni1 O5 86.75(12) . . ?
O1 Ni1 N2 91.47(12) . . ?
O2 Ni1 N2 94.42(12) . . ?
O4 Ni1 N2 100.46(13) . . ?
O5 Ni1 N2 172.79(14) . . ?
O1 Ni1 N1 93.10(12) . . ?
O2 Ni1 N1 92.10(12) . . ?
O4 Ni1 N1 168.41(12) . . ?
O5 Ni1 N1 92.36(13) . . ?
N2 Ni1 N1 80.61(14) . . ?
O3 Ni2 O4 159.65(13) . . ?
O3 Ni2 O2 94.15(12) . . ?
O4 Ni2 O2 77.91(11) . . ?
O3 Ni2 N4 107.83(14) . . ?
O4 Ni2 N4 92.32(13) . . ?
O2 Ni2 N4 103.71(13) . . ?
O3 Ni2 N3 91.97(13) . . ?
O4 Ni2 N3 93.90(12) . . ?
O2 Ni2 N3 170.45(12) . . ?
N4 Ni2 N3 81.31(14) . . ?
O3 Ni2 O6 69.3(2) . . ?
O4 Ni2 O6 90.9(2) . . ?
O2 Ni2 O6 82.5(2) . . ?
N4 Ni2 O6 173.5(2) . . ?
N3 Ni2 O6 92.9(2) . . ?
C1 O1 Ni1 121.7(3) . . ?
C11 O2 Ni2 130.9(3) . . ?
C11 O2 Ni1 125.7(3) . . ?
Ni2 O2 Ni1 103.09(13) . . ?
C25 O3 Ni2 119.3(3) . . ?
C35 O4 Ni2 125.3(3) . . ?
C35 O4 Ni1 132.1(3) . . ?
Ni2 O4 Ni1 102.46(12) . . ?
C19 N1 C10 110.9(3) . . ?
C19 N1 C9 110.3(3) . . ?
C10 N1 C9 108.3(3) . . ?
C19 N1 Ni1 111.1(3) . . ?
C10 N1 Ni1 107.9(3) . . ?
C9 N1 Ni1 108.3(3) . . ?
C20 N2 C24 119.0(4) . . ?
C20 N2 Ni1 115.7(3) . . ?
C24 N2 Ni1 125.2(3) . . ?
C43 N3 C34 111.1(3) . . ?
C43 N3 C33 110.0(3) . . ?
C34 N3 C33 108.3(3) . . ?
C43 N3 Ni2 110.5(3) . . ?
C34 N3 Ni2 106.3(2) . . ?
C33 N3 Ni2 110.5(3) . . ?
C44 N4 C48 118.3(4) . . ?
C44 N4 Ni2 115.5(3) . . ?
C48 N4 Ni2 124.2(3) . . ?
O1 C1 C2 122.0(4) . . ?
O1 C1 C6 120.7(4) . . ?
C2 C1 C6 117.3(4) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 C9 119.3(4) . . ?
C3 C2 C9 120.3(4) . . ?
C4 C3 C2 121.7(5) . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 C7 122.0(5) . . ?
C3 C4 C7 119.4(5) . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 C8 120.2(4) . . ?
C6 C5 C8 119.7(5) . . ?
C5 C6 C1 122.2(5) . . ?
N1 C9 C2 112.0(3) . . ?
N1 C10 C16 112.8(3) . . ?
O2 C11 C12 120.8(4) . . ?
O2 C11 C16 121.5(4) . . ?
C12 C11 C16 117.7(4) . . ?
C13 C12 C11 122.2(4) . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 C18 120.4(4) . . ?
C12 C13 C18 119.6(4) . . ?
C15 C14 C13 117.9(4) . . ?
C15 C14 C17 120.2(4) . . ?
C13 C14 C17 121.8(4) . . ?
C14 C15 C16 123.7(4) . . ?
C15 C16 C11 118.5(4) . . ?
C15 C16 C10 119.0(4) . . ?
C11 C16 C10 122.5(4) . . ?
N1 C19 C20 113.3(4) . . ?
N2 C20 C21 121.4(4) . . ?
N2 C20 C19 117.5(4) . . ?
C21 C20 C19 121.0(4) . . ?
C22 C21 C20 119.7(4) . . ?
C21 C22 C23 119.1(4) . . ?
C22 C23 C24 118.4(4) . . ?
N2 C24 C23 122.4(4) . . ?
O3 C25 C30 121.4(4) . . ?
O3 C25 C26 119.9(5) . . ?
C30 C25 C26 118.7(5) . . ?
C27 C26 C25 122.0(5) . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 C31 119.8(6) . . ?
C28 C27 C31 120.2(6) . . ?
C29 C28 C27 117.9(5) . . ?
C29 C28 C32 119.7(5) . . ?
C27 C28 C32 122.3(5) . . ?
C28 C29 C30 121.6(5) . . ?
C25 C30 C29 119.8(4) . . ?
C25 C30 C33 118.4(4) . . ?
C29 C30 C33 121.7(4) . . ?
N3 C33 C30 112.5(3) . . ?
N3 C34 C40 114.5(3) . . ?
O4 C35 C36 121.1(4) . . ?
O4 C35 C40 120.9(4) . . ?
C36 C35 C40 117.9(4) . . ?
C35 C36 C37 122.8(4) . . ?
C36 C37 C38 119.6(4) . . ?
C36 C37 C41 119.3(4) . . ?
C38 C37 C41 121.1(4) . . ?
C39 C38 C37 117.8(4) . . ?
C39 C38 C42 120.7(4) . . ?
C37 C38 C42 121.5(4) . . ?
C40 C39 C38 123.1(4) . . ?
C39 C40 C35 118.7(4) . . ?
C39 C40 C34 119.7(4) . . ?
C35 C40 C34 121.3(4) . . ?
N3 C43 C44 112.1(4) . . ?
N4 C44 C45 122.3(4) . . ?
N4 C44 C43 116.7(4) . . ?
C45 C44 C43 120.9(4) . . ?
C46 C45 C44 119.1(5) . . ?
C47 C46 C45 118.7(4) . . ?
C48 C47 C46 119.6(4) . . ?
N4 C48 C47 121.9(4) . . ?
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
N1S C1S 1.163(14) . ?
C1S C2S 1.426(14) . ?
Ni1 O1 2.017(3) . ?
Ni1 O2 2.060(3) . ?
Ni1 O4 2.080(3) . ?
Ni1 O5 2.096(3) . ?
Ni1 N2 2.096(4) . ?
Ni1 N1 2.126(4) . ?
Ni2 O3 1.968(3) . ?
Ni2 O4 2.034(3) . ?
Ni2 O2 2.035(3) . ?
Ni2 N4 2.039(4) . ?
Ni2 N3 2.126(4) . ?
Ni2 O6 2.328(7) . ?
O1 C1 1.329(5) . ?
O2 C11 1.338(5) . ?
O3 C25 1.335(5) . ?
O4 C35 1.345(5) . ?
N1 C19 1.485(5) . ?
N1 C10 1.499(5) . ?
N1 C9 1.505(5) . ?
N2 C20 1.338(5) . ?
N2 C24 1.346(5) . ?
N3 C43 1.492(5) . ?
N3 C34 1.493(5) . ?
N3 C33 1.495(5) . ?
N4 C44 1.333(6) . ?
N4 C48 1.361(5) . ?
C1 C2 1.394(6) . ?
C1 C6 1.408(6) . ?
C2 C3 1.406(6) . ?
C2 C9 1.513(6) . ?
C3 C4 1.391(7) . ?
C4 C5 1.383(7) . ?
C4 C7 1.514(6) . ?
C5 C6 1.394(6) . ?
C5 C8 1.506(6) . ?
C10 C16 1.512(6) . ?
C11 C12 1.405(6) . ?
C11 C16 1.416(6) . ?
C12 C13 1.401(6) . ?
C13 C14 1.391(6) . ?
C13 C18 1.514(6) . ?
C14 C15 1.382(6) . ?
C14 C17 1.521(6) . ?
C15 C16 1.400(6) . ?
C19 C20 1.500(6) . ?
C20 C21 1.379(6) . ?
C21 C22 1.378(6) . ?
C22 C23 1.381(6) . ?
C23 C24 1.381(6) . ?
C25 C30 1.383(7) . ?
C25 C26 1.406(6) . ?
C26 C27 1.375(7) . ?
C27 C28 1.411(8) . ?
C27 C31 1.510(7) . ?
C28 C29 1.403(6) . ?
C28 C32 1.499(7) . ?
C29 C30 1.405(6) . ?
C30 C33 1.504(6) . ?
C34 C40 1.496(6) . ?
C35 C36 1.387(6) . ?
C35 C40 1.416(6) . ?
C36 C37 1.396(6) . ?
C37 C38 1.397(6) . ?
C37 C41 1.512(6) . ?
C38 C39 1.395(6) . ?
C38 C42 1.504(6) . ?
C39 C40 1.394(6) . ?
C43 C44 1.509(6) . ?
C44 C45 1.390(6) . ?
C45 C46 1.382(6) . ?
C46 C47 1.378(7) . ?
C47 C48 1.376(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O1 0.896(19) 1.74(2) 2.629(4) 175(4) 3_657
O6 H6B O5 0.91(2) 1.86(3) 2.747(8) 163(9) .
