#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:04:49 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059461.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_7059461
loop_
_publ_author_name
'Sheng, Kai'
'Ji, Bao-Qian'
'Feng, Lei'
'Su, Yan-Min'
'Jagodič, Marko'
'Jagličić, Zvonko'
'Sun, Di'
_publ_section_title
;
 A rod-like hexanuclear nickel cluster based on a bi(pyrazole-alcohol)
 ligand: structure, electrospray ionization mass spectrometry, magnetism
 and photocurrent response
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7152
_journal_page_last               7157
_journal_paper_doi               10.1039/D0NJ00959H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C40 H64 N8 Ni6 O24, 4(C2 H6 O), 2(C2 H5 O)'
_chemical_formula_sum            'C52 H98 N8 Ni6 O30'
_chemical_formula_weight         1667.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-27 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.4801(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.039(3)
_cell_length_b                   12.0094(11)
_cell_length_c                   22.276(2)
_cell_measurement_reflns_used    4092
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.768
_cell_measurement_theta_min      2.225
_cell_volume                     7229.0(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23345
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.856
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0333P)²+21.5838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5453
_reflns_number_total             7379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00959h2.cif
_cod_data_source_block           p
_cod_depositor_comments
;Adding full bibliography for 7059461.cif.

 Adding full bibliography for 7059461.cif.
;
_cod_original_cell_volume        7229.0(11)
_cod_database_code               7059461
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.895
_exptl_absorpt_special_details
'The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.34133   26.749    8.343    9.630   89.989  110.974   89.992'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O11(H11A,H11B)
2.b Rotating group:
 O12(H12A,H12B)
2.c Ternary CH refined with riding coordinates:
 C6(H6), C7(H7)
2.d Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C24(H24A,H24B)
2.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C26(H26)
2.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C12(H12C,H12D,H12E),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C)
2.g Idealised tetrahedral OH refined as rotating group:
 O13(H13), O14(H14), O15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.46466(2) 0.89226(4) 0.28950(2) 0.01601(12) Uani 1 1 d . . . . .
Ni2 Ni 0.57735(2) 0.74546(4) 0.33231(2) 0.01684(12) Uani 1 1 d . . . . .
Ni3 Ni 0.67370(2) 0.83336(4) 0.43275(2) 0.01929(12) Uani 1 1 d . . . . .
O1 O 0.61639(8) 0.6031(2) 0.35505(11) 0.0235(6) Uani 1 1 d . . . . .
O2 O 0.68198(9) 0.6649(2) 0.43841(11) 0.0229(6) Uani 1 1 d . . . . .
O3 O 0.60933(8) 0.9157(2) 0.23670(10) 0.0218(6) Uani 1 1 d . . . . .
O4 O 0.64074(8) 0.8226(2) 0.33004(10) 0.0187(6) Uani 1 1 d . . . . .
O5 O 0.45073(8) 0.7261(2) 0.26800(10) 0.0184(5) Uani 1 1 d . . . . .
O6 O 0.51999(8) 0.6494(2) 0.33682(11) 0.0237(6) Uani 1 1 d . . . . .
O7 O 0.69595(9) 0.8429(2) 0.53169(11) 0.0251(6) Uani 1 1 d . . . . .
O8 O 0.67961(11) 1.0203(3) 0.54624(13) 0.0390(7) Uani 1 1 d . . . . .
O9 O 0.53862(8) 0.89189(19) 0.30581(9) 0.0153(5) Uani 1 1 d . . . . .
O10 O 0.60023(8) 0.8168(2) 0.42185(10) 0.0174(5) Uani 1 1 d . . . . .
O11 O 0.74681(8) 0.8404(2) 0.44047(11) 0.0245(6) Uani 1 1 d . . . . .
H11A H 0.7654 0.8449 0.4800 0.037 Uiso 1 1 d R . . . .
H11B H 0.7538 0.7816 0.4243 0.037 Uiso 1 1 d R . . . .
O12 O 0.67534(9) 1.0053(2) 0.42711(11) 0.0262(6) Uani 1 1 d . . . . .
H12A H 0.7029 1.0292 0.4231 0.039 Uiso 1 1 d GR . . . .
H12B H 0.6768 1.0365 0.4638 0.039 Uiso 1 1 d GR . . . .
N1 N 0.53025(10) 1.0689(2) 0.34446(12) 0.0175(6) Uani 1 1 d . . . . .
N2 N 0.48081(10) 1.0585(3) 0.30961(12) 0.0198(7) Uani 1 1 d . . . . .
N3 N 0.48310(10) 0.8610(3) 0.38773(12) 0.0201(7) Uani 1 1 d . . . . .
N4 N 0.52822(10) 0.8907(2) 0.43408(12) 0.0175(7) Uani 1 1 d . . . . .
C1 C 0.40329(14) 0.7875(4) 0.38842(18) 0.0345(10) Uani 1 1 d . . . . .
H1A H 0.3806 0.8492 0.3857 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.3968 0.7266 0.4135 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.3983 0.7610 0.3449 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.45549(13) 0.8265(3) 0.42070(16) 0.0234(9) Uani 1 1 d . . . . .
C3 C 0.48239(14) 0.8337(3) 0.48707(17) 0.0281(9) Uani 1 1 d . . . . .
H3 H 0.4710 0.8145 0.5206 0.034 Uiso 1 1 calc R . . . .
C4 C 0.52804(14) 0.8733(3) 0.49441(15) 0.0233(9) Uani 1 1 d . . . . .
C5 C 0.57210(14) 0.8946(4) 0.55441(16) 0.0296(10) Uani 1 1 d . . . . .
H5A H 0.5964 0.8349 0.5603 0.044 Uiso 1 1 calc GR . . . .
H5B H 0.5617 0.8967 0.5916 0.044 Uiso 1 1 calc GR . . . .
H5C H 0.5870 0.9661 0.5506 0.044 Uiso 1 1 calc GR . . . .
C6 C 0.57301(12) 0.9135(3) 0.41994(14) 0.0171(8) Uani 1 1 d . . . . .
H6 H 0.5944 0.9654 0.4538 0.021 Uiso 1 1 calc R . . . .
C7 C 0.56157(12) 0.9694(3) 0.35408(14) 0.0174(8) Uani 1 1 d . . . . .
H7 H 0.5936 0.9919 0.3504 0.021 Uiso 1 1 calc R . . . .
C8 C 0.59439(14) 1.2106(3) 0.40209(19) 0.0320(10) Uani 1 1 d . . . . .
H8A H 0.6036 1.1807 0.4458 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.5962 1.2921 0.4040 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.6173 1.1822 0.3825 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.54280(13) 1.1754(3) 0.36233(16) 0.0220(8) Uani 1 1 d . . . . .
C10 C 0.49989(15) 1.2357(3) 0.33822(17) 0.0296(9) Uani 1 1 d . . . . .
H10 H 0.4964 1.3136 0.3428 0.036 Uiso 1 1 calc R . . . .
C11 C 0.46219(14) 1.1607(3) 0.30556(16) 0.0232(8) Uani 1 1 d . . . . .
C12 C 0.40839(14) 1.1840(4) 0.27045(17) 0.0312(10) Uani 1 1 d . . . . .
H12C H 0.3931 1.1210 0.2422 0.047 Uiso 1 1 calc GR . . . .
H12D H 0.4046 1.2516 0.2445 0.047 Uiso 1 1 calc GR . . . .
H12E H 0.3922 1.1945 0.3017 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.69342(14) 0.9255(4) 0.56647(18) 0.0302(10) Uani 1 1 d . . . . .
C14 C 0.70921(18) 0.9010(4) 0.63789(19) 0.0507(13) Uani 1 1 d . . . . .
H14A H 0.6930 0.8327 0.6440 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.6996 0.9632 0.6593 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.7452 0.8914 0.6565 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.47563(13) 0.6446(3) 0.30071(16) 0.0218(8) Uani 1 1 d . . . . .
C16 C 0.44881(15) 0.5363(4) 0.2951(2) 0.0467(13) Uani 1 1 d . . . . .
H16A H 0.4632 0.4808 0.2749 0.070 Uiso 1 1 calc GR . . . .
H16B H 0.4137 0.5467 0.2686 0.070 Uiso 1 1 calc GR . . . .
H16C H 0.4519 0.5106 0.3382 0.070 Uiso 1 1 calc GR . . . .
C17 C 0.65724(13) 0.5893(3) 0.40043(16) 0.0224(8) Uani 1 1 d . . . . .
C18 C 0.67829(14) 0.4737(3) 0.4116(2) 0.0366(11) Uani 1 1 d . . . . .
H18A H 0.7122 0.4750 0.4121 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.6579 0.4246 0.3769 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.6785 0.4459 0.4531 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.69576(14) 0.9096(4) 0.28711(18) 0.0394(12) Uani 1 1 d . . . . .
H19A H 0.7057 0.8571 0.2604 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.7191 0.9050 0.3318 0.059 Uiso 1 1 calc GR . . . .
H19C H 0.6958 0.9854 0.2709 0.059 Uiso 1 1 calc GR . . . .
C20 C 0.64510(13) 0.8809(3) 0.28444(15) 0.0211(8) Uani 1 1 d . . . . .
O13 O 0.66979(15) 0.5272(4) 0.60571(18) 0.0777(13) Uani 1 1 d . . . . .
H13 H 0.6431 0.5290 0.5736 0.117 Uiso 1 1 calc GR . . . .
C21 C 0.6616(2) 0.5658(6) 0.6596(3) 0.081(2) Uani 1 1 d . . . . .
H21A H 0.6256 0.5733 0.6491 0.097 Uiso 1 1 calc R . . . .
H21B H 0.6766 0.6407 0.6709 0.097 Uiso 1 1 calc R . . . .
C22 C 0.6820(2) 0.4934(7) 0.7148(3) 0.093(2) Uani 1 1 d . . . . .
H22A H 0.6641 0.4224 0.7061 0.139 Uiso 1 1 calc GR . . . .
H22B H 0.6787 0.5287 0.7527 0.139 Uiso 1 1 calc GR . . . .
H22C H 0.7171 0.4800 0.7230 0.139 Uiso 1 1 calc GR . . . .
O14 O 0.60525(13) 0.6448(3) 0.51039(16) 0.0565(10) Uani 1 1 d . . . . .
H14 H 0.6058 0.6850 0.4798 0.085 Uiso 1 1 calc GR . . . .
C25 C 0.5610(2) 0.4783(5) 0.4652(3) 0.0746(18) Uani 1 1 d . . . . .
H25A H 0.5651 0.4858 0.4236 0.112 Uiso 1 1 calc GR . . . .
H25B H 0.5300 0.4391 0.4590 0.112 Uiso 1 1 calc GR . . . .
H25C H 0.5889 0.4359 0.4950 0.112 Uiso 1 1 calc GR . . . .
C26 C 0.5597(2) 0.5903(5) 0.4924(3) 0.0589(15) Uani 1 1 d . . . . .
H26 H 0.5311 0.6215 0.4970 0.071 Uiso 1 1 calc R . . . .
O15 O 0.25851(12) 0.5933(3) 0.41733(18) 0.0518(9) Uani 1 1 d . . . . .
H15 H 0.2817 0.5552 0.4139 0.078 Uiso 1 1 calc GR . . . .
C23 C 0.2513(3) 0.7531(5) 0.3490(3) 0.096(2) Uani 1 1 d . . . . .
H23A H 0.2671 0.7133 0.3233 0.144 Uiso 1 1 calc GR . . . .
H23B H 0.2597 0.8324 0.3507 0.144 Uiso 1 1 calc GR . . . .
H23C H 0.2153 0.7441 0.3293 0.144 Uiso 1 1 calc GR . . . .
C24 C 0.2690(2) 0.7076(4) 0.4146(3) 0.0587(14) Uani 1 1 d . . . . .
H24A H 0.3052 0.7188 0.4346 0.070 Uiso 1 1 calc R . . . .
H24B H 0.2535 0.7498 0.4405 0.070 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ni Ni 0.3393 1.1124 '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'
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 O5 88.31(10) 2_655 . ?
O3 Ni1 O9 93.35(9) 2_655 2_655 ?
O3 Ni1 O9 170.03(10) 2_655 . ?
O3 Ni1 N2 93.47(11) 2_655 . ?
O3 Ni1 N3 99.48(10) 2_655 . ?
O5 Ni1 O9 80.18(9) . 2_655 ?
O5 Ni1 N2 177.75(11) . . ?
O5 Ni1 N3 91.31(10) . . ?
O9 Ni1 O5 98.26(9) . . ?
O9 Ni1 O9 80.48(8) . 2_655 ?
O9 Ni1 N2 79.80(10) . . ?
O9 Ni1 N3 87.92(10) . . ?
N2 Ni1 O9 98.32(10) . 2_655 ?
N2 Ni1 N3 89.76(11) . . ?
N3 Ni1 O9 164.41(10) . 2_655 ?
O1 Ni2 O4 87.86(10) . . ?
O1 Ni2 O5 97.93(9) . 2_655 ?
O1 Ni2 O6 84.43(10) . . ?
O1 Ni2 O9 177.45(10) . . ?
O1 Ni2 O10 99.14(9) . . ?
O4 Ni2 O5 91.48(9) . 2_655 ?
O6 Ni2 O4 172.27(10) . . ?
O6 Ni2 O5 89.08(9) . 2_655 ?
O9 Ni2 O4 90.45(9) . . ?
O9 Ni2 O5 80.21(9) . 2_655 ?
O9 Ni2 O6 97.24(10) . . ?
O10 Ni2 O4 82.09(9) . . ?
O10 Ni2 O5 161.50(9) . 2_655 ?
O10 Ni2 O6 99.61(10) . . ?
O10 Ni2 O9 82.51(9) . . ?
O2 Ni3 O4 90.16(9) . . ?
O2 Ni3 O7 90.32(10) . . ?
O2 Ni3 O10 90.31(10) . . ?
O2 Ni3 O11 86.61(10) . . ?
O2 Ni3 O12 171.92(10) . . ?
O7 Ni3 O4 172.32(10) . . ?
O7 Ni3 O10 92.11(9) . . ?
O7 Ni3 O11 89.92(9) . . ?
O7 Ni3 O12 90.24(10) . . ?
O10 Ni3 O4 80.22(8) . . ?
O10 Ni3 O11 176.32(10) . . ?
O10 Ni3 O12 97.72(10) . . ?
O11 Ni3 O4 97.77(9) . . ?
O11 Ni3 O12 85.34(10) . . ?
O12 Ni3 O4 90.36(9) . . ?
C17 O1 Ni2 126.4(2) . . ?
C17 O2 Ni3 130.1(2) . . ?
C20 O3 Ni1 131.1(2) . 2_655 ?
Ni2 O4 Ni3 93.11(9) . . ?
C20 O4 Ni2 127.6(2) . . ?
C20 O4 Ni3 133.1(2) . . ?
Ni1 O5 Ni2 96.17(9) . 2_655 ?
C15 O5 Ni1 126.1(2) . . ?
C15 O5 Ni2 127.8(2) . 2_655 ?
C15 O6 Ni2 131.2(2) . . ?
C13 O7 Ni3 128.8(3) . . ?
Ni1 O9 Ni1 99.52(8) . 2_655 ?
Ni1 O9 Ni2 118.83(11) . . ?
Ni2 O9 Ni1 96.32(9) . 2_655 ?
C7 O9 Ni1 108.08(19) . . ?
C7 O9 Ni1 127.8(2) . 2_655 ?
C7 O9 Ni2 107.07(18) . . ?
Ni2 O10 Ni3 96.17(10) . . ?
C6 O10 Ni2 109.91(17) . . ?
C6 O10 Ni3 118.2(2) . . ?
N2 N1 C7 118.4(3) . . ?
C9 N1 N2 111.6(3) . . ?
C9 N1 C7 129.9(3) . . ?
N1 N2 Ni1 108.7(2) . . ?
C11 N2 Ni1 145.4(2) . . ?
C11 N2 N1 105.8(3) . . ?
N4 N3 Ni1 123.0(2) . . ?
C2 N3 Ni1 131.0(2) . . ?
C2 N3 N4 105.3(3) . . ?
N3 N4 C6 123.9(2) . . ?
C4 N4 N3 110.6(3) . . ?
C4 N4 C6 124.2(3) . . ?
N3 C2 C1 122.7(3) . . ?
N3 C2 C3 110.3(3) . . ?
C3 C2 C1 127.1(3) . . ?
C4 C3 C2 106.9(3) . . ?
N4 C4 C5 123.0(3) . . ?
C3 C4 N4 106.9(3) . . ?
C3 C4 C5 130.1(3) . . ?
O10 C6 N4 111.9(3) . . ?
O10 C6 C7 108.4(3) . . ?
N4 C6 C7 112.8(3) . . ?
O9 C7 N1 109.6(2) . . ?
O9 C7 C6 108.7(3) . . ?
N1 C7 C6 113.6(3) . . ?
N1 C9 C8 123.1(3) . . ?
N1 C9 C10 106.1(3) . . ?
C10 C9 C8 130.8(4) . . ?
C9 C10 C11 106.8(3) . . ?
N2 C11 C10 109.7(3) . . ?
N2 C11 C12 121.9(3) . . ?
C10 C11 C12 128.3(4) . . ?
O7 C13 C14 115.1(4) . . ?
O8 C13 O7 125.3(4) . . ?
O8 C13 C14 119.7(4) . . ?
O5 C15 C16 116.8(3) . . ?
O6 C15 O5 124.7(3) . . ?
O6 C15 C16 118.5(3) . . ?
O1 C17 O2 125.4(4) . . ?
O1 C17 C18 117.5(3) . . ?
O2 C17 C18 117.0(3) . . ?
O3 C20 O4 124.3(3) . . ?
O3 C20 C19 117.1(3) . . ?
O4 C20 C19 118.6(3) . . ?
O13 C21 C22 112.9(6) . . ?
O14 C26 C25 112.2(5) . . ?
O15 C24 C23 113.7(5) . . ?
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 2.030(2) 2_655 ?
Ni1 O5 2.057(2) . ?
Ni1 O9 2.090(2) 2_655 ?
Ni1 O9 2.043(2) . ?
Ni1 N2 2.062(3) . ?
Ni1 N3 2.087(3) . ?
Ni2 O1 2.011(2) . ?
Ni2 O4 2.078(2) . ?
Ni2 O5 2.092(2) 2_655 ?
Ni2 O6 2.058(2) . ?
Ni2 O9 2.054(2) . ?
Ni2 O10 2.046(2) . ?
Ni3 O2 2.036(3) . ?
Ni3 O4 2.136(2) . ?
Ni3 O7 2.060(2) . ?
Ni3 O10 2.067(2) . ?
Ni3 O11 2.068(2) . ?
Ni3 O12 2.070(3) . ?
O1 C17 1.256(4) . ?
O2 C17 1.269(4) . ?
O3 Ni1 2.030(2) 2_655 ?
O3 C20 1.255(4) . ?
O4 C20 1.277(4) . ?
O5 Ni2 2.092(2) 2_655 ?
O5 C15 1.275(4) . ?
O6 C15 1.245(4) . ?
O7 C13 1.277(5) . ?
O8 C13 1.236(5) . ?
O9 Ni1 2.090(2) 2_655 ?
O9 C7 1.394(4) . ?
O10 C6 1.397(4) . ?
N1 N2 1.365(4) . ?
N1 C7 1.468(4) . ?
N1 C9 1.350(5) . ?
N2 C11 1.330(5) . ?
N3 N4 1.385(4) . ?
N3 C2 1.336(5) . ?
N4 C4 1.362(4) . ?
N4 C6 1.472(4) . ?
C1 C2 1.496(5) . ?
C2 C3 1.399(5) . ?
C3 C4 1.361(5) . ?
C4 C5 1.495(5) . ?
C6 C7 1.535(4) . ?
C8 C9 1.495(5) . ?
C9 C10 1.370(5) . ?
C10 C11 1.399(5) . ?
C11 C12 1.495(5) . ?
C13 C14 1.515(5) . ?
C15 C16 1.498(5) . ?
C17 C18 1.501(5) . ?
C19 C20 1.491(5) . ?
O13 C21 1.386(7) . ?
C21 C22 1.443(8) . ?
O14 C26 1.398(6) . ?
C25 C26 1.482(7) . ?
O15 C24 1.412(6) . ?
C23 C24 1.466(7) . ?
