#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:49:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179130 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/92/4309243.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_4309243
loop_
_publ_author_name
'Elizabeth A. Deters'
'Michael J. Goldcamp'
'Jeanette A. Krause Bauer'
'Michael J. Baldwin'
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       michael.baldwin@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. Michael J. Baldwin'
_publ_contact_author_phone       '513 556 9225'
_publ_section_title
;
Anion-Controlled Nuclearity in Nickel Complexes with Potentially
Dinucleating, Poly(oxime) Amine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5222
_journal_page_last               5228
_journal_paper_doi               10.1021/ic048355x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C15 H30 N6 Ni O4, 2(N O3)'
_chemical_formula_sum            'C15 H30 N8 Ni O10'
_chemical_formula_weight         541.18
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.6738(3)
_cell_length_b                   30.2229(9)
_cell_length_c                   15.8238(5)
_cell_measurement_reflns_used    9317
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.35
_cell_volume                     4581.4(2)
_computing_cell_refinement       'Bruker SAINT v6.36A'
_computing_data_collection       'Bruker SMART v5.628'
_computing_data_reduction        'Bruker SAINT v6.36A'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       'ω 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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55816
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.9304
_exptl_absorpt_correction_T_min  0.7109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.05 (Sheldrick)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+3.2372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                9288
_reflns_number_total             11384
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic048355xsi20041119_125300_1.cif
_cod_data_source_block           3
_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_database_code               4309243
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
Ni1 Ni 0.04789(2) 0.035588(6) 0.770138(12) 0.01531(5) Uani 1 1 d . . .
O1A O -0.17953(12) -0.03587(4) 0.71504(8) 0.0233(2) Uani 1 1 d . . .
H1A H -0.1038 -0.0514 0.7224 0.050 Uiso 1 1 d . . .
O2A O 0.24107(14) -0.01404(4) 0.65219(9) 0.0319(3) Uani 1 1 d . . .
H2A H 0.2256 -0.0352 0.6866 0.048 Uiso 1 1 d . . .
O3A O 0.07367(12) -0.04924(4) 0.88101(8) 0.0241(3) Uani 1 1 d . . .
H3A H -0.0212 -0.0429 0.8831 0.036 Uiso 1 1 d . . .
O4A O -0.16586(12) 0.07136(4) 0.88871(8) 0.0254(3) Uani 1 1 d . . .
H4A H -0.2015 0.0455 0.8801 0.038 Uiso 1 1 d . . .
N1A N -0.13686(14) 0.00832(4) 0.71521(8) 0.0184(3) Uani 1 1 d . . .
N2A N 0.13798(15) 0.01727(5) 0.66092(9) 0.0212(3) Uani 1 1 d . . .
N3A N 0.13599(14) -0.01134(4) 0.85253(9) 0.0188(3) Uani 1 1 d . . .
N4A N -0.02724(14) 0.06740(5) 0.87270(9) 0.0186(3) Uani 1 1 d . . .
N5A N -0.03068(14) 0.08601(4) 0.68542(8) 0.0180(3) Uani 1 1 d . . .
N6A N 0.22976(14) 0.06837(4) 0.82388(9) 0.0188(3) Uani 1 1 d . . .
C1A C -0.18435(17) 0.08309(5) 0.68361(11) 0.0216(3) Uani 1 1 d . . .
H1C H -0.2315 0.0983 0.6321 0.026 Uiso 1 1 calc R . .
H1D H -0.2114 0.0982 0.7343 0.026 Uiso 1 1 calc R . .
C2A C -0.23111(17) 0.03540(5) 0.68292(10) 0.0201(3) Uani 1 1 d . . .
C3A C -0.37798(18) 0.02337(6) 0.64882(12) 0.0270(4) Uani 1 1 d . . .
H3C H -0.4163 0.0042 0.6898 0.041 Uiso 1 1 calc R . .
H3D H -0.3796 0.0077 0.5945 0.041 Uiso 1 1 calc R . .
H3E H -0.4344 0.0503 0.6397 0.041 Uiso 1 1 calc R . .
C4A C 0.00615(19) 0.07809(6) 0.59836(10) 0.0229(3) Uani 1 1 d . . .
H4C H 0.0461 0.1056 0.5779 0.027 Uiso 1 1 calc R . .
H4D H -0.0802 0.0713 0.5592 0.027 Uiso 1 1 calc R . .
C5A C 0.10828(18) 0.04114(5) 0.59441(11) 0.0222(3) Uani 1 1 d . . .
C6A C 0.1690(2) 0.03528(6) 0.51288(12) 0.0325(4) Uani 1 1 d . . .
H6A H 0.1066 0.0487 0.4657 0.049 Uiso 1 1 calc R . .
H6B H 0.1795 0.0037 0.5017 0.049 Uiso 1 1 calc R . .
H6C H 0.2605 0.0497 0.5180 0.049 Uiso 1 1 calc R . .
C7A C 0.33359(17) 0.03224(6) 0.84438(12) 0.0234(3) Uani 1 1 d . . .
H7A H 0.4106 0.0428 0.8875 0.028 Uiso 1 1 calc R . .
H7B H 0.3737 0.0240 0.7923 0.028 Uiso 1 1 calc R . .
C8A C 0.26625(17) -0.00793(6) 0.87850(10) 0.0208(3) Uani 1 1 d . . .
C9A C 0.35068(18) -0.04010(6) 0.93517(12) 0.0270(4) Uani 1 1 d . . .
H9A H 0.4020 -0.0244 0.9839 0.040 Uiso 1 1 calc R . .
H9B H 0.4169 -0.0550 0.9032 0.040 Uiso 1 1 calc R . .
H9C H 0.2887 -0.0621 0.9558 0.040 Uiso 1 1 calc R . .
C10A C 0.20689(18) 0.09188(6) 0.90354(11) 0.0237(3) Uani 1 1 d . . .
H10A H 0.2381 0.1229 0.8999 0.028 Uiso 1 1 calc R . .
H10B H 0.2658 0.0779 0.9525 0.028 Uiso 1 1 calc R . .
C11A C 0.05854(17) 0.09176(5) 0.92048(10) 0.0197(3) Uani 1 1 d . . .
C12A C 0.0257(2) 0.12071(6) 0.99131(11) 0.0262(4) Uani 1 1 d . . .
H12A H 0.0109 0.1511 0.9704 0.039 Uiso 1 1 calc R . .
H12B H 0.1037 0.1201 1.0380 0.039 Uiso 1 1 calc R . .
H12C H -0.0591 0.1100 1.0120 0.039 Uiso 1 1 calc R . .
C13A C 0.01979(18) 0.13007(5) 0.71865(11) 0.0208(3) Uani 1 1 d . . .
H13A H -0.0124 0.1347 0.7747 0.025 Uiso 1 1 calc R . .
H13B H -0.0247 0.1531 0.6794 0.025 Uiso 1 1 calc R . .
C14A C 0.17833(18) 0.13705(6) 0.72952(12) 0.0253(4) Uani 1 1 d . . .
H14A H 0.1997 0.1623 0.7691 0.030 Uiso 1 1 calc R . .
H14B H 0.2023 0.1466 0.6735 0.030 Uiso 1 1 calc R . .
C15A C 0.27899(17) 0.09944(5) 0.76156(11) 0.0215(3) Uani 1 1 d . . .
H15A H 0.2992 0.0821 0.7116 0.026 Uiso 1 1 calc R . .
H15B H 0.3680 0.1128 0.7882 0.026 Uiso 1 1 calc R . .
Ni2 Ni 0.34350(2) 0.208838(6) 0.369605(12) 0.01496(5) Uani 1 1 d . . .
O1B O 0.36428(13) 0.26329(4) 0.54113(7) 0.0242(3) Uani 1 1 d . . .
H1B H 0.3853 0.2361 0.5543 0.036 Uiso 1 1 d . . .
O2B O 0.18097(12) 0.14498(4) 0.48207(8) 0.0251(3) Uani 1 1 d . . .
H2B H 0.2686 0.1419 0.5090 0.038 Uiso 1 1 d . . .
O3B O 0.60870(12) 0.17762(4) 0.49719(7) 0.0224(2) Uani 1 1 d . . .
H3B H 0.6224 0.2061 0.4954 0.034 Uiso 1 1 d . . .
O4B O 0.54210(13) 0.28022(4) 0.31433(8) 0.0263(3) Uani 1 1 d . . .
H4B H 0.5825 0.2790 0.3674 0.040 Uiso 1 1 d . . .
N1B N 0.32038(14) 0.26050(4) 0.45335(8) 0.0189(3) Uani 1 1 d . . .
N2B N 0.17900(14) 0.17870(4) 0.42154(8) 0.0187(3) Uani 1 1 d . . .
N3B N 0.50528(13) 0.16914(4) 0.42795(8) 0.0171(3) Uani 1 1 d . . .
N4B N 0.48564(14) 0.23733(4) 0.30162(9) 0.0193(3) Uani 1 1 d . . .
N5B N 0.17288(14) 0.24248(4) 0.30114(9) 0.0195(3) Uani 1 1 d . . .
N6B N 0.35367(14) 0.15998(4) 0.27618(8) 0.0174(3) Uani 1 1 d . . .
C1B C 0.19644(19) 0.28947(5) 0.32800(11) 0.0249(4) Uani 1 1 d . . .
H1E H 0.1091 0.3065 0.3127 0.030 Uiso 1 1 calc R . .
H1F H 0.2690 0.3026 0.2974 0.030 Uiso 1 1 calc R . .
C2B C 0.24203(17) 0.29242(5) 0.42277(11) 0.0215(3) Uani 1 1 d . . .
C3B C 0.19288(19) 0.33022(6) 0.47151(12) 0.0276(4) Uani 1 1 d . . .
H3F H 0.2457 0.3309 0.5290 0.041 Uiso 1 1 calc R . .
H3G H 0.0933 0.3266 0.4754 0.041 Uiso 1 1 calc R . .
H3H H 0.2074 0.3580 0.4421 0.041 Uiso 1 1 calc R . .
C4B C 0.03852(17) 0.22647(6) 0.32585(11) 0.0233(3) Uani 1 1 d . . .
H4E H -0.0195 0.2143 0.2746 0.028 Uiso 1 1 calc R . .
H4F H -0.0122 0.2520 0.3461 0.028 Uiso 1 1 calc R . .
C5B C 0.05527(17) 0.19175(6) 0.39398(10) 0.0206(3) Uani 1 1 d . . .
C6B C -0.07336(18) 0.17404(6) 0.42470(12) 0.0282(4) Uani 1 1 d . . .
H6D H -0.1561 0.1866 0.3903 0.042 Uiso 1 1 calc R . .
H6E H -0.0730 0.1822 0.4847 0.042 Uiso 1 1 calc R . .
H6F H -0.0752 0.1417 0.4192 0.042 Uiso 1 1 calc R . .
C7B C 0.39479(18) 0.11921(5) 0.32606(10) 0.0208(3) Uani 1 1 d . . .
H7C H 0.4312 0.0971 0.2887 0.025 Uiso 1 1 calc R . .
H7D H 0.3119 0.1064 0.3473 0.025 Uiso 1 1 calc R . .
C8B C 0.50503(17) 0.12943(5) 0.40048(10) 0.0187(3) Uani 1 1 d . . .
C9B C 0.60114(19) 0.09378(6) 0.43775(11) 0.0263(4) Uani 1 1 d . . .
H9D H 0.5641 0.0649 0.4174 0.039 Uiso 1 1 calc R . .
H9E H 0.6091 0.0948 0.5001 0.039 Uiso 1 1 calc R . .
H9F H 0.6934 0.0982 0.4202 0.039 Uiso 1 1 calc R . .
C10B C 0.46271(18) 0.17127(6) 0.22139(10) 0.0213(3) Uani 1 1 d . . .
H10C H 0.4201 0.1704 0.1608 0.026 Uiso 1 1 calc R . .
H10D H 0.5369 0.1485 0.2295 0.026 Uiso 1 1 calc R . .
C11B C 0.52767(17) 0.21594(6) 0.24041(10) 0.0202(3) Uani 1 1 d . . .
C12B C 0.63534(19) 0.23125(7) 0.18803(12) 0.0286(4) Uani 1 1 d . . .
H12D H 0.5895 0.2461 0.1366 0.043 Uiso 1 1 calc R . .
H12E H 0.6882 0.2057 0.1716 0.043 Uiso 1 1 calc R . .
H12F H 0.6990 0.2520 0.2215 0.043 Uiso 1 1 calc R . .
C13B C 0.17382(19) 0.23904(6) 0.20701(10) 0.0235(3) Uani 1 1 d . . .
H13C H 0.2636 0.2509 0.1934 0.028 Uiso 1 1 calc R . .
H13D H 0.0985 0.2580 0.1778 0.028 Uiso 1 1 calc R . .
C14B C 0.15446(19) 0.19216(6) 0.17084(11) 0.0245(4) Uani 1 1 d . . .
H14C H 0.0530 0.1872 0.1552 0.029 Uiso 1 1 calc R . .
H14D H 0.1963 0.1913 0.1172 0.029 Uiso 1 1 calc R . .
C15B C 0.21319(17) 0.15296(6) 0.22536(10) 0.0208(3) Uani 1 1 d . . .
H15C H 0.1464 0.1454 0.2652 0.025 Uiso 1 1 calc R . .
H15D H 0.2189 0.1272 0.1874 0.025 Uiso 1 1 calc R . .
N1 N 0.46127(14) 0.14944(5) 0.63371(9) 0.0217(3) Uani 1 1 d . . .
O1 O 0.41005(13) 0.12039(4) 0.58144(8) 0.0267(3) Uani 1 1 d . . .
O2 O 0.40908(14) 0.18755(4) 0.63056(9) 0.0325(3) Uani 1 1 d . . .
O3 O 0.55912(14) 0.13997(5) 0.68894(9) 0.0376(3) Uani 1 1 d . . .
N2 N 0.29177(16) 0.22391(5) -0.02096(11) 0.0307(4) Uani 1 1 d . . .
O4 O 0.16263(13) 0.23495(4) -0.02784(8) 0.0293(3) Uani 1 1 d . . .
O5 O 0.37369(16) 0.23916(6) 0.03838(10) 0.0503(4) Uani 1 1 d . . .
O6 O 0.32935(16) 0.19804(5) -0.07459(12) 0.0475(4) Uani 1 1 d . . .
N3 N 0.85268(16) 0.10586(5) 0.25681(10) 0.0282(3) Uani 1 1 d . . .
O7 O 0.95558(15) 0.08757(5) 0.30129(9) 0.0363(3) Uani 1 1 d . . .
O8 O 0.73569(14) 0.08723(5) 0.25124(9) 0.0339(3) Uani 1 1 d . . .
O9 O 0.86596(17) 0.14142(5) 0.22146(11) 0.0471(4) Uani 1 1 d . . .
N4 N 0.29488(16) 0.03264(5) 0.11856(10) 0.0276(3) Uani 1 1 d . . .
O10 O 0.33659(16) 0.07099(5) 0.11784(10) 0.0421(4) Uani 1 1 d . . .
O11 O 0.17490(15) 0.02282(5) 0.08054(10) 0.0412(4) Uani 1 1 d . . .
O12 O 0.36690(18) 0.00201(6) 0.15299(10) 0.0511(4) 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'
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
N3A Ni1 N1A 104.75(5) . . ?
N3A Ni1 N6A 79.40(5) . . ?
N1A Ni1 N6A 175.48(5) . . ?
N3A Ni1 N5A 176.36(5) . . ?
N1A Ni1 N5A 78.71(5) . . ?
N6A Ni1 N5A 97.17(5) . . ?
N3A Ni1 N4A 89.03(5) . . ?
N1A Ni1 N4A 97.86(5) . . ?
N6A Ni1 N4A 80.28(5) . . ?
N5A Ni1 N4A 91.58(5) . . ?
N3A Ni1 N2A 99.08(5) . . ?
N1A Ni1 N2A 88.99(5) . . ?
N6A Ni1 N2A 92.14(5) . . ?
N5A Ni1 N2A 79.75(5) . . ?
N4A Ni1 N2A 167.74(5) . . ?
C2A N1A O1A 114.66(13) . . ?
C2A N1A Ni1 116.34(11) . . ?
O1A N1A Ni1 128.70(10) . . ?
C5A N2A O2A 112.58(13) . . ?
C5A N2A Ni1 117.08(11) . . ?
O2A N2A Ni1 129.78(11) . . ?
C8A N3A O3A 114.45(13) . . ?
C8A N3A Ni1 117.26(11) . . ?
O3A N3A Ni1 128.14(10) . . ?
C11A N4A O4A 113.76(13) . . ?
C11A N4A Ni1 117.09(11) . . ?
O4A N4A Ni1 128.32(10) . . ?
C1A N5A C13A 109.77(12) . . ?
C1A N5A C4A 109.88(13) . . ?
C13A N5A C4A 111.19(13) . . ?
C1A N5A Ni1 103.97(9) . . ?
C13A N5A Ni1 110.60(10) . . ?
C4A N5A Ni1 111.21(10) . . ?
C15A N6A C7A 109.82(12) . . ?
C15A N6A C10A 111.03(13) . . ?
C7A N6A C10A 109.90(13) . . ?
C15A N6A Ni1 110.98(10) . . ?
C7A N6A Ni1 104.17(10) . . ?
C10A N6A Ni1 110.73(10) . . ?
N5A C1A C2A 110.79(13) . . ?
N1A C2A C3A 125.36(15) . . ?
N1A C2A C1A 114.34(14) . . ?
C3A C2A C1A 120.28(15) . . ?
N5A C4A C5A 113.72(13) . . ?
N2A C5A C4A 117.48(14) . . ?
N2A C5A C6A 124.93(16) . . ?
C4A C5A C6A 117.59(15) . . ?
N6A C7A C8A 110.83(13) . . ?
N3A C8A C9A 125.24(16) . . ?
N3A C8A C7A 113.93(14) . . ?
C9A C8A C7A 120.81(15) . . ?
N6A C10A C11A 114.17(13) . . ?
N4A C11A C12A 126.53(16) . . ?
N4A C11A C10A 117.15(14) . . ?
C12A C11A C10A 116.32(15) . . ?
N5A C13A C14A 115.86(13) . . ?
C13A C14A C15A 120.88(14) . . ?
N6A C15A C14A 116.05(13) . . ?
N4B Ni2 N1B 99.11(5) . . ?
N4B Ni2 N3B 87.54(5) . . ?
N1B Ni2 N3B 106.90(5) . . ?
N4B Ni2 N2B 171.42(5) . . ?
N1B Ni2 N2B 85.51(5) . . ?
N3B Ni2 N2B 98.07(5) . . ?
N4B Ni2 N6B 79.95(5) . . ?
N1B Ni2 N6B 174.48(5) . . ?
N3B Ni2 N6B 78.54(5) . . ?
N2B Ni2 N6B 94.74(5) . . ?
N4B Ni2 N5B 93.56(5) . . ?
N1B Ni2 N5B 79.59(5) . . ?
N3B Ni2 N5B 173.18(5) . . ?
N2B Ni2 N5B 80.11(5) . . ?
N6B Ni2 N5B 95.01(5) . . ?
C2B N1B O1B 114.36(13) . . ?
C2B N1B Ni2 115.82(11) . . ?
O1B N1B Ni2 129.33(10) . . ?
C5B N2B O2B 112.46(13) . . ?
C5B N2B Ni2 117.25(11) . . ?
O2B N2B Ni2 130.28(10) . . ?
C8B N3B O3B 113.95(13) . . ?
C8B N3B Ni2 115.15(11) . . ?
O3B N3B Ni2 130.69(10) . . ?
C11B N4B O4B 114.56(13) . . ?
C11B N4B Ni2 119.54(11) . . ?
O4B N4B Ni2 125.89(10) . . ?
C4B N5B C1B 109.83(13) . . ?
C4B N5B C13B 111.44(13) . . ?
C1B N5B C13B 109.18(13) . . ?
C4B N5B Ni2 111.00(10) . . ?
C1B N5B Ni2 103.63(10) . . ?
C13B N5B Ni2 111.48(10) . . ?
C7B N6B C15B 108.90(12) . . ?
C7B N6B C10B 109.79(13) . . ?
C15B N6B C10B 112.48(12) . . ?
C7B N6B Ni2 104.13(9) . . ?
C15B N6B Ni2 110.50(10) . . ?
C10B N6B Ni2 110.70(10) . . ?
N5B C1B C2B 110.62(13) . . ?
N1B C2B C3B 126.60(16) . . ?
N1B C2B C1B 114.08(15) . . ?
C3B C2B C1B 119.31(15) . . ?
N5B C4B C5B 113.94(13) . . ?
N2B C5B C6B 124.09(16) . . ?
N2B C5B C4B 117.68(15) . . ?
C6B C5B C4B 118.23(15) . . ?
N6B C7B C8B 110.67(13) . . ?
N3B C8B C9B 125.00(15) . . ?
N3B C8B C7B 115.25(14) . . ?
C9B C8B C7B 119.73(14) . . ?
N6B C10B C11B 113.47(13) . . ?
N4B C11B C12B 125.80(16) . . ?
N4B C11B C10B 116.01(14) . . ?
C12B C11B C10B 118.18(15) . . ?
N5B C13B C14B 114.83(14) . . ?
C15B C14B C13B 119.37(14) . . ?
N6B C15B C14B 115.62(13) . . ?
O3 N1 O2 120.47(15) . . ?
O3 N1 O1 119.89(15) . . ?
O2 N1 O1 119.61(15) . . ?
O5 N2 O6 122.49(18) . . ?
O5 N2 O4 118.91(18) . . ?
O6 N2 O4 118.60(16) . . ?
O9 N3 O8 120.74(16) . . ?
O9 N3 O7 120.86(17) . . ?
O8 N3 O7 118.38(16) . . ?
O10 N4 O12 122.97(18) . . ?
O10 N4 O11 119.85(17) . . ?
O12 N4 O11 117.14(18) . . ?
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 N3A 2.0320(14) . ?
Ni1 N1A 2.0487(14) . ?
Ni1 N6A 2.0938(14) . ?
Ni1 N5A 2.1008(13) . ?
Ni1 N4A 2.1012(13) . ?
Ni1 N2A 2.1146(14) . ?
O1A N1A 1.3976(17) . ?
O2A N2A 1.3956(18) . ?
O3A N3A 1.3978(17) . ?
O4A N4A 1.4039(17) . ?
N1A C2A 1.278(2) . ?
N2A C5A 1.275(2) . ?
N3A C8A 1.274(2) . ?
N4A C11A 1.276(2) . ?
N5A C1A 1.486(2) . ?
N5A C13A 1.489(2) . ?
N5A C4A 1.490(2) . ?
N6A C15A 1.487(2) . ?
N6A C7A 1.489(2) . ?
N6A C10A 1.490(2) . ?
C1A C2A 1.510(2) . ?
C2A C3A 1.493(2) . ?
C4A C5A 1.498(2) . ?
C5A C6A 1.500(2) . ?
C7A C8A 1.512(2) . ?
C8A C9A 1.488(2) . ?
C10A C11A 1.496(2) . ?
C11A C12A 1.491(2) . ?
C13A C14A 1.534(2) . ?
C14A C15A 1.536(2) . ?
Ni2 N4B 2.0496(14) . ?
Ni2 N1B 2.0799(14) . ?
Ni2 N3B 2.0831(13) . ?
Ni2 N2B 2.0979(13) . ?
Ni2 N6B 2.1014(13) . ?
Ni2 N5B 2.1058(14) . ?
O1B N1B 1.3974(17) . ?
O2B N2B 1.3968(17) . ?
O3B N3B 1.4008(16) . ?
O4B N4B 1.4102(17) . ?
N1B C2B 1.280(2) . ?
N2B C5B 1.278(2) . ?
N3B C8B 1.276(2) . ?
N4B C11B 1.277(2) . ?
N5B C4B 1.489(2) . ?
N5B C1B 1.491(2) . ?
N5B C13B 1.494(2) . ?
N6B C7B 1.487(2) . ?
N6B C15B 1.495(2) . ?
N6B C10B 1.495(2) . ?
C1B C2B 1.506(2) . ?
C2B C3B 1.493(2) . ?
C4B C5B 1.497(2) . ?
C5B C6B 1.497(2) . ?
C7B C8B 1.507(2) . ?
C8B C9B 1.490(2) . ?
C10B C11B 1.502(2) . ?
C11B C12B 1.492(2) . ?
C13B C14B 1.530(2) . ?
C14B C15B 1.528(2) . ?
N1 O3 1.2295(19) . ?
N1 O2 1.2560(19) . ?
N1 O1 1.2595(18) . ?
N2 O5 1.231(2) . ?
N2 O6 1.245(2) . ?
N2 O4 1.283(2) . ?
N3 O9 1.227(2) . ?
N3 O8 1.256(2) . ?
N3 O7 1.264(2) . ?
N4 O10 1.228(2) . ?
N4 O12 1.238(2) . ?
N4 O11 1.266(2) . ?
