#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:07:59 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315270.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_4315270
loop_
_publ_author_name
'Tanmay Chattopadhyay'
'Madhuparna Mukherjee'
'Arindam Mondal'
'Pali Maiti'
'Arpita Banerjee'
'Kazi Sabnam Banu'
'Santanu Bhattacharya'
'Bappaditya Roy'
'D. J. Chattopadhyay'
'Tapan Kumar Mondal'
'Munirathinam Nethaji'
'Ennio Zangrando'
'Debasis Das'
_publ_section_title
;
 A Unique Nickel System having Versatile Catalytic Activity of Biological
 Significance
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3121
_journal_page_last               3129
_journal_paper_doi               10.1021/ic901546t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C21 H40 N7 Ni2 O7 3+, 3(N O3 1-)'
_chemical_formula_sum            'C21 H40 N10 Ni2 O16'
_chemical_formula_weight         806.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.9402(13)
_cell_length_b                   9.9402(13)
_cell_length_c                   57.2290(15)
_cell_measurement_temperature    293(2)
_cell_volume                     4897.1(9)
_computing_cell_refinement       'BRUKER SMART APEX CCD'
_computing_data_collection       'BRUKER SMART APEX CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'WINGX Ver. 1.70.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       OMEGA
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1359
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            12428
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.7105
_exptl_absorpt_correction_T_min  0.5534
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       RECTANGULAR
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0531
_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)+(0.0113P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3112
_reflns_number_total             4948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901546t_si_007.cif
_cod_data_source_block           mn18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, x, z+1/6'
'y, -x+y, z+5/6'
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 0.96659(10) 0.72777(10) 0.289946(14) 0.0300(2) Uani 1 1 d . . .
Ni2 Ni 0.94681(11) 0.90439(10) 0.330389(14) 0.0312(2) Uani 1 1 d . . .
N1 N 0.8359(7) 0.5021(6) 0.27151(9) 0.0325(13) Uani 1 1 d . . .
O1 O 1.0824(5) 0.9525(5) 0.30121(7) 0.0334(11) Uani 1 1 d . . .
O2 O 0.8747(6) 0.6838(6) 0.32195(8) 0.0350(12) Uani 1 1 d . . .
H20 H 0.910(9) 0.650(10) 0.3268(14) 0.052 Uiso 1 1 d . . .
O3 O 1.1504(6) 0.6896(6) 0.29867(8) 0.0404(12) Uani 1 1 d D . .
H31 H 1.193(8) 0.707(9) 0.3122(7) 0.061 Uiso 1 1 d D . .
H32 H 1.241(4) 0.756(7) 0.2938(12) 0.061 Uiso 1 1 d D . .
O4 O 1.1195(6) 0.9147(6) 0.35294(10) 0.0479(14) Uani 1 1 d D . .
H41 H 1.213(4) 0.986(7) 0.3509(13) 0.072 Uiso 1 1 d D . .
H42 H 1.106(10) 0.826(5) 0.3570(14) 0.072 Uiso 1 1 d D . .
N2 N 1.0667(7) 0.8032(6) 0.25850(8) 0.0311(13) Uani 1 1 d . . .
N3 N 0.6705(7) 0.2393(7) 0.30305(10) 0.0527(18) Uani 1 1 d . . .
H3C H 0.6466 0.2034 0.3178 0.063 Uiso 1 1 calc R . .
H3D H 0.6238 0.1580 0.2932 0.063 Uiso 1 1 calc R . .
N4 N 0.7938(7) 0.8897(7) 0.35996(10) 0.0410(15) Uani 1 1 d . . .
N5 N 1.0426(7) 1.1337(7) 0.33549(9) 0.0370(15) Uani 1 1 d . . .
N6 N 0.6214(8) 0.5723(8) 0.37532(11) 0.0571(19) Uani 1 1 d . . .
H6C H 0.5626 0.5720 0.3873 0.069 Uiso 1 1 calc R . .
H6D H 0.6020 0.4744 0.3733 0.069 Uiso 1 1 calc R . .
C1 C 0.6634(8) 0.4224(8) 0.27484(13) 0.0444(19) Uani 1 1 d . . .
H1A H 0.6289 0.4971 0.2726 0.053 Uiso 1 1 calc R . .
H1B H 0.6133 0.3422 0.2631 0.053 Uiso 1 1 calc R . .
C2 C 0.6151(9) 0.3511(9) 0.29840(14) 0.054(2) Uani 1 1 d . . .
H2A H 0.5027 0.2974 0.2995 0.065 Uiso 1 1 calc R . .
H2B H 0.6569 0.4322 0.3102 0.065 Uiso 1 1 calc R . .
C3 C 0.8399(8) 0.3191(8) 0.29970(13) 0.049(2) Uani 1 1 d . . .
H3A H 0.8755 0.2453 0.3020 0.059 Uiso 1 1 calc R . .
H3B H 0.8894 0.3998 0.3114 0.059 Uiso 1 1 calc R . .
C4 C 0.8887(8) 0.3901(8) 0.27603(13) 0.0452(19) Uani 1 1 d . . .
H4A H 1.0010 0.4425 0.2748 0.054 Uiso 1 1 calc R . .
H4B H 0.8457 0.3089 0.2643 0.054 Uiso 1 1 calc R . .
C5 C 0.8635(9) 0.5515(8) 0.24650(12) 0.048(2) Uani 1 1 d . . .
H5A H 0.7958 0.5913 0.2421 0.058 Uiso 1 1 calc R . .
H5B H 0.8390 0.4626 0.2367 0.058 Uiso 1 1 calc R . .
C6 C 1.0323(8) 0.6767(8) 0.24276(11) 0.0438(19) Uani 1 1 d . . .
H6A H 1.1003 0.6351 0.2459 0.053 Uiso 1 1 calc R . .
H6B H 1.0480 0.7129 0.2267 0.053 Uiso 1 1 calc R . .
C7 C 1.1515(9) 0.9416(8) 0.25236(12) 0.0396(18) Uani 1 1 d . . .
H7 H 1.1964 0.9572 0.2376 0.048 Uiso 1 1 calc R . .
C8 C 1.1877(7) 1.0795(7) 0.26537(11) 0.0276(15) Uani 1 1 d . . .
C9 C 1.2684(8) 1.2193(8) 0.25267(12) 0.0383(17) Uani 1 1 d . . .
H9 H 1.3011 1.2170 0.2375 0.046 Uiso 1 1 calc R . .
C10 C 1.3006(8) 1.3617(8) 0.26241(12) 0.0386(18) Uani 1 1 d . . .
C11 C 1.3835(9) 1.5076(8) 0.24793(14) 0.059(2) Uani 1 1 d . . .
H11A H 1.4658 1.5068 0.2393 0.089 Uiso 1 1 calc R . .
H11B H 1.4261 1.5967 0.2580 0.089 Uiso 1 1 calc R . .
H11C H 1.3114 1.5123 0.2373 0.089 Uiso 1 1 calc R . .
C12 C 1.2541(8) 1.3592(8) 0.28454(13) 0.0409(19) Uani 1 1 d . . .
H12 H 1.2729 1.4529 0.2910 0.049 Uiso 1 1 calc R . .
C13 C 1.1797(8) 1.2269(8) 0.29857(11) 0.0287(15) Uani 1 1 d . . .
C14 C 1.1469(7) 1.0802(8) 0.28905(11) 0.0298(15) Uani 1 1 d . . .
C15 C 1.1348(8) 1.2430(8) 0.32183(11) 0.0339(17) Uani 1 1 d . . .
H15 H 1.1773 1.3437 0.3276 0.041 Uiso 1 1 calc R . .
C16 C 0.9992(10) 1.1649(9) 0.35790(12) 0.053(2) Uani 1 1 d . . .
H16A H 1.0205 1.2714 0.3584 0.064 Uiso 1 1 calc R . .
H16B H 1.0600 1.1520 0.3700 0.064 Uiso 1 1 calc R . .
C17 C 0.8278(11) 1.0548(9) 0.36225(14) 0.059(2) Uani 1 1 d . . .
H17A H 0.8002 1.0717 0.3778 0.071 Uiso 1 1 calc R . .
H17B H 0.7664 1.0743 0.3510 0.071 Uiso 1 1 calc R . .
C18 C 0.8261(9) 0.8403(9) 0.38247(12) 0.046(2) Uani 1 1 d . . .
H18A H 0.7652 0.8525 0.3947 0.056 Uiso 1 1 calc R . .
H18B H 0.9351 0.9055 0.3863 0.056 Uiso 1 1 calc R . .
C19 C 0.7864(10) 0.6729(9) 0.38125(13) 0.049(2) Uani 1 1 d . . .
H19A H 0.8505 0.6616 0.3695 0.059 Uiso 1 1 calc R . .
H19B H 0.8080 0.6417 0.3962 0.059 Uiso 1 1 calc R . .
C20 C 0.5766(9) 0.6241(9) 0.35370(13) 0.058(2) Uani 1 1 d . . .
H20A H 0.6269 0.6089 0.3403 0.069 Uiso 1 1 calc R . .
H20B H 0.4651 0.5629 0.3514 0.069 Uiso 1 1 calc R . .
C21 C 0.6242(8) 0.7909(9) 0.35583(13) 0.0454(19) Uani 1 1 d . . .
H21A H 0.5681 0.8040 0.3687 0.054 Uiso 1 1 calc R . .
H21B H 0.5966 0.8245 0.3416 0.054 Uiso 1 1 calc R . .
N7 N 0.7674(8) 0.8814(8) 0.28681(12) 0.0556(18) Uani 1 1 d . . .
O5 O 0.7792(6) 0.9141(6) 0.30812(8) 0.0449(13) Uani 1 1 d . . .
O6 O 0.7838(6) 0.7749(6) 0.27889(8) 0.0496(14) Uani 1 1 d . . .
O7 O 0.7441(9) 0.9666(8) 0.27346(10) 0.086(2) Uani 1 1 d . . .
N8 N 0.4587(7) 0.9510(7) 0.26283(12) 0.0453(16) Uani 1 1 d . . .
O8 O 0.5509(7) 1.0770(6) 0.25245(9) 0.0607(16) Uani 1 1 d . . .
O9 O 0.3914(7) 0.8328(7) 0.25222(10) 0.0638(17) Uani 1 1 d . . .
O10 O 0.4334(6) 0.9570(6) 0.28428(9) 0.0588(16) Uani 1 1 d . . .
N10 N 0.4972(11) 0.2147(9) 0.35243(13) 0.070(2) Uani 1 1 d . . .
O14 O 0.4582(9) 0.0920(7) 0.34201(12) 0.103(3) Uani 1 1 d . . .
O15 O 0.6350(8) 0.3068(8) 0.35461(12) 0.081(2) Uani 1 1 d . . .
O16 O 0.3989(9) 0.2429(9) 0.36062(12) 0.086(2) Uani 1 1 d . . .
N9 N 0.1769(10) 0.5996(8) 0.35912(15) 0.060(2) Uani 1 1 d . . .
O11 O 0.2463(12) 0.6511(13) 0.34178(16) 0.173(4) Uani 1 1 d U . .
O12 O 0.0552(13) 0.5880(13) 0.3573(2) 0.168(4) Uani 1 1 d U . .
O13 O 0.2263(8) 0.5502(8) 0.37394(10) 0.0784(19) 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
O2 Ni1 N2 171.9(2) . . ?
O2 Ni1 O1 84.0(2) . . ?
N2 Ni1 O1 88.36(19) . . ?
O2 Ni1 O3 94.95(19) . . ?
N2 Ni1 O3 88.1(2) . . ?
O1 Ni1 O3 93.3(2) . . ?
O2 Ni1 O6 88.53(19) . . ?
N2 Ni1 O6 88.3(2) . . ?
O1 Ni1 O6 86.05(19) . . ?
O3 Ni1 O6 176.4(2) . . ?
O2 Ni1 N1 104.1(2) . . ?
N2 Ni1 N1 83.2(2) . . ?
O1 Ni1 N1 169.30(19) . . ?
O3 Ni1 N1 93.0(2) . . ?
O6 Ni1 N1 87.12(19) . . ?
O2 Ni1 Ni2 41.91(15) . . ?
N2 Ni1 Ni2 130.06(16) . . ?
O1 Ni1 Ni2 43.47(12) . . ?
O3 Ni1 Ni2 103.99(14) . . ?
O6 Ni1 Ni2 77.94(13) . . ?
N1 Ni1 Ni2 142.20(15) . . ?
O2 Ni2 N5 171.9(2) . . ?
O2 Ni2 O1 83.79(18) . . ?
N5 Ni2 O1 88.31(19) . . ?
O2 Ni2 O4 92.2(2) . . ?
N5 Ni2 O4 86.8(2) . . ?
O1 Ni2 O4 93.6(2) . . ?
O2 Ni2 O5 92.62(19) . . ?
N5 Ni2 O5 88.5(2) . . ?
O1 Ni2 O5 86.56(17) . . ?
O4 Ni2 O5 175.2(2) . . ?
O2 Ni2 N4 104.7(2) . . ?
N5 Ni2 N4 83.4(2) . . ?
O1 Ni2 N4 169.1(2) . . ?
O4 Ni2 N4 92.9(2) . . ?
O5 Ni2 N4 86.2(2) . . ?
O2 Ni2 Ni1 41.89(14) . . ?
N5 Ni2 Ni1 130.66(15) . . ?
O1 Ni2 Ni1 43.27(12) . . ?
O4 Ni2 Ni1 102.28(17) . . ?
O5 Ni2 Ni1 81.12(13) . . ?
N4 Ni2 Ni1 142.83(16) . . ?
C4 N1 C5 109.9(6) . . ?
C4 N1 C1 108.9(5) . . ?
C5 N1 C1 105.6(6) . . ?
C4 N1 Ni1 115.6(4) . . ?
C5 N1 Ni1 101.8(4) . . ?
C1 N1 Ni1 114.3(4) . . ?
C14 O1 Ni1 129.3(4) . . ?
C14 O1 Ni2 127.6(4) . . ?
Ni1 O1 Ni2 93.26(17) . . ?
Ni1 O2 Ni2 96.2(2) . . ?
C7 N2 C6 121.3(6) . . ?
C7 N2 Ni1 126.6(5) . . ?
C6 N2 Ni1 112.1(4) . . ?
C3 N3 C2 109.0(6) . . ?
C18 N4 C21 106.5(6) . . ?
C18 N4 C17 108.7(6) . . ?
C21 N4 C17 107.2(6) . . ?
C18 N4 Ni2 115.5(4) . . ?
C21 N4 Ni2 115.7(4) . . ?
C17 N4 Ni2 102.7(4) . . ?
C15 N5 C16 121.8(6) . . ?
C15 N5 Ni2 127.4(5) . . ?
C16 N5 Ni2 110.7(5) . . ?
C19 N6 C20 112.4(6) . . ?
C2 C1 N1 112.3(6) . . ?
C1 C2 N3 111.4(6) . . ?
N3 C3 C4 112.8(6) . . ?
N1 C4 C3 111.3(6) . . ?
N1 C5 C6 110.4(6) . . ?
N2 C6 C5 108.0(6) . . ?
N2 C7 C8 127.8(7) . . ?
C9 C8 C14 120.8(6) . . ?
C9 C8 C7 114.8(6) . . ?
C14 C8 C7 124.3(6) . . ?
C10 C9 C8 121.3(7) . . ?
C12 C10 C9 117.0(6) . . ?
C12 C10 C11 123.6(7) . . ?
C9 C10 C11 119.4(7) . . ?
C10 C12 C13 125.1(7) . . ?
C12 C13 C14 118.9(6) . . ?
C12 C13 C15 118.4(6) . . ?
C14 C13 C15 122.6(6) . . ?
O1 C14 C8 120.7(6) . . ?
O1 C14 C13 122.7(6) . . ?
C8 C14 C13 116.6(6) . . ?
N5 C15 C13 127.0(6) . . ?
N5 C16 C17 110.0(6) . . ?
N4 C17 C16 109.3(7) . . ?
N4 C18 C19 110.3(6) . . ?
N6 C19 C18 110.4(7) . . ?
C21 C20 N6 109.5(7) . . ?
C20 C21 N4 112.0(6) . . ?
O6 N7 O7 120.4(7) . . ?
O6 N7 O5 123.0(7) . . ?
O7 N7 O5 116.5(7) . . ?
N7 O5 Ni2 122.9(4) . . ?
N7 O6 Ni1 123.9(5) . . ?
O9 N8 O10 121.2(7) . . ?
O9 N8 O8 120.5(7) . . ?
O10 N8 O8 118.1(6) . . ?
O15 N10 O14 118.3(10) . . ?
O15 N10 O16 120.7(9) . . ?
O14 N10 O16 120.9(10) . . ?
O12 N9 O11 108.8(10) . . ?
O12 N9 O13 130.0(10) . . ?
O11 N9 O13 120.3(10) . . ?
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 O2 1.995(5) . ?
Ni1 N2 2.011(5) . ?
Ni1 O1 2.039(4) . ?
Ni1 O3 2.104(5) . ?
Ni1 O6 2.185(5) . ?
Ni1 N1 2.218(5) . ?
Ni1 Ni2 2.9704(12) . ?
Ni2 O2 1.996(5) . ?
Ni2 N5 2.004(6) . ?
Ni2 O1 2.047(4) . ?
Ni2 O4 2.109(6) . ?
Ni2 O5 2.138(5) . ?
Ni2 N4 2.231(6) . ?
N1 C4 1.471(8) . ?
N1 C5 1.493(8) . ?
N1 C1 1.498(8) . ?
O1 C14 1.301(7) . ?
N2 C7 1.252(8) . ?
N2 C6 1.442(8) . ?
N3 C3 1.472(9) . ?
N3 C2 1.491(9) . ?
N4 C18 1.470(8) . ?
N4 C21 1.485(9) . ?
N4 C17 1.507(9) . ?
N5 C15 1.279(8) . ?
N5 C16 1.435(8) . ?
N6 C19 1.472(10) . ?
N6 C20 1.491(9) . ?
C1 C2 1.487(9) . ?
C3 C4 1.492(9) . ?
C5 C6 1.524(10) . ?
C7 C8 1.439(9) . ?
C8 C9 1.410(8) . ?
C8 C14 1.416(9) . ?
C9 C10 1.401(10) . ?
C10 C12 1.344(9) . ?
C10 C11 1.508(9) . ?
C12 C13 1.396(9) . ?
C13 C14 1.433(9) . ?
C13 C15 1.438(8) . ?
C16 C17 1.516(12) . ?
C18 C19 1.508(10) . ?
C20 C21 1.484(10) . ?
N7 O6 1.235(7) . ?
N7 O7 1.245(8) . ?
N7 O5 1.252(7) . ?
N8 O9 1.188(8) . ?
N8 O10 1.261(7) . ?
N8 O8 1.271(7) . ?
N10 O15 1.214(10) . ?
N10 O14 1.232(9) . ?
N10 O16 1.236(10) . ?
N9 O12 1.161(11) . ?
N9 O11 1.171(10) . ?
N9 O13 1.202(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 Ni2 O2 178.8(3) . . . . ?
O1 Ni1 Ni2 O2 -161.5(3) . . . . ?
O3 Ni1 Ni2 O2 -81.7(2) . . . . ?
O6 Ni1 Ni2 O2 101.5(3) . . . . ?
N1 Ni1 Ni2 O2 32.5(3) . . . . ?
O2 Ni1 Ni2 N5 175.7(3) . . . . ?
N2 Ni1 Ni2 N5 -5.5(3) . . . . ?
O1 Ni1 Ni2 N5 14.2(3) . . . . ?
O3 Ni1 Ni2 N5 94.0(3) . . . . ?
O6 Ni1 Ni2 N5 -82.8(3) . . . . ?
N1 Ni1 Ni2 N5 -151.8(3) . . . . ?
O2 Ni1 Ni2 O1 161.5(3) . . . . ?
N2 Ni1 Ni2 O1 -19.7(3) . . . . ?
O3 Ni1 Ni2 O1 79.8(2) . . . . ?
O6 Ni1 Ni2 O1 -97.1(2) . . . . ?
N1 Ni1 Ni2 O1 -166.0(3) . . . . ?
O2 Ni1 Ni2 O4 79.4(3) . . . . ?
N2 Ni1 Ni2 O4 -101.8(3) . . . . ?
O1 Ni1 Ni2 O4 -82.1(2) . . . . ?
O3 Ni1 Ni2 O4 -2.3(2) . . . . ?
O6 Ni1 Ni2 O4 -179.2(2) . . . . ?
N1 Ni1 Ni2 O4 111.9(3) . . . . ?
O2 Ni1 Ni2 O5 -104.1(2) . . . . ?
N2 Ni1 Ni2 O5 74.7(3) . . . . ?
O1 Ni1 Ni2 O5 94.4(2) . . . . ?
O3 Ni1 Ni2 O5 174.2(2) . . . . ?
O6 Ni1 Ni2 O5 -2.6(2) . . . . ?
N1 Ni1 Ni2 O5 -71.6(3) . . . . ?
O2 Ni1 Ni2 N4 -32.6(3) . . . . ?
N2 Ni1 Ni2 N4 146.3(3) . . . . ?
O1 Ni1 Ni2 N4 166.0(3) . . . . ?
O3 Ni1 Ni2 N4 -114.2(3) . . . . ?
O6 Ni1 Ni2 N4 68.9(3) . . . . ?
N1 Ni1 Ni2 N4 0.0(4) . . . . ?
O2 Ni1 N1 C4 -81.2(5) . . . . ?
N2 Ni1 N1 C4 102.4(5) . . . . ?
O1 Ni1 N1 C4 140.7(10) . . . . ?
O3 Ni1 N1 C4 14.7(5) . . . . ?
O6 Ni1 N1 C4 -168.9(5) . . . . ?
Ni2 Ni1 N1 C4 -102.9(5) . . . . ?
O2 Ni1 N1 C5 159.7(4) . . . . ?
N2 Ni1 N1 C5 -16.7(4) . . . . ?
O1 Ni1 N1 C5 21.6(13) . . . . ?
O3 Ni1 N1 C5 -104.4(4) . . . . ?
O6 Ni1 N1 C5 72.0(4) . . . . ?
Ni2 Ni1 N1 C5 138.0(4) . . . . ?
O2 Ni1 N1 C1 46.4(5) . . . . ?
N2 Ni1 N1 C1 -130.0(5) . . . . ?
O1 Ni1 N1 C1 -91.7(11) . . . . ?
O3 Ni1 N1 C1 142.3(5) . . . . ?
O6 Ni1 N1 C1 -41.3(5) . . . . ?
Ni2 Ni1 N1 C1 24.7(6) . . . . ?
O2 Ni1 O1 C14 -159.0(5) . . . . ?
N2 Ni1 O1 C14 18.4(5) . . . . ?
O3 Ni1 O1 C14 106.4(5) . . . . ?
O6 Ni1 O1 C14 -70.1(5) . . . . ?
N1 Ni1 O1 C14 -19.6(14) . . . . ?
Ni2 Ni1 O1 C14 -146.7(6) . . . . ?
O2 Ni1 O1 Ni2 -12.32(18) . . . . ?
N2 Ni1 O1 Ni2 165.0(2) . . . . ?
O3 Ni1 O1 Ni2 -106.96(19) . . . . ?
O6 Ni1 O1 Ni2 76.61(19) . . . . ?
N1 Ni1 O1 Ni2 127.1(10) . . . . ?
O2 Ni2 O1 C14 159.8(5) . . . . ?
N5 Ni2 O1 C14 -21.7(5) . . . . ?
O4 Ni2 O1 C14 -108.4(5) . . . . ?
O5 Ni2 O1 C14 66.8(5) . . . . ?
N4 Ni2 O1 C14 18.3(14) . . . . ?
Ni1 Ni2 O1 C14 147.5(6) . . . . ?
O2 Ni2 O1 Ni1 12.32(19) . . . . ?
N5 Ni2 O1 Ni1 -169.2(2) . . . . ?
O4 Ni2 O1 Ni1 104.1(2) . . . . ?
O5 Ni2 O1 Ni1 -80.69(19) . . . . ?
N4 Ni2 O1 Ni1 -129.2(10) . . . . ?
N2 Ni1 O2 Ni2 -6.5(17) . . . . ?
O1 Ni1 O2 Ni2 12.7(2) . . . . ?
O3 Ni1 O2 Ni2 105.5(2) . . . . ?
O6 Ni1 O2 Ni2 -73.5(2) . . . . ?
N1 Ni1 O2 Ni2 -160.14(19) . . . . ?
N5 Ni2 O2 Ni1 -23.9(16) . . . . ?
O1 Ni2 O2 Ni1 -12.66(19) . . . . ?
O4 Ni2 O2 Ni1 -106.1(2) . . . . ?
O5 Ni2 O2 Ni1 73.6(2) . . . . ?
N4 Ni2 O2 Ni1 160.4(2) . . . . ?
O2 Ni1 N2 C7 14(2) . . . . ?
O1 Ni1 N2 C7 -5.1(6) . . . . ?
O3 Ni1 N2 C7 -98.4(6) . . . . ?
O6 Ni1 N2 C7 81.0(6) . . . . ?
N1 Ni1 N2 C7 168.3(6) . . . . ?
Ni2 Ni1 N2 C7 8.4(7) . . . . ?
O2 Ni1 N2 C6 -166.7(14) . . . . ?
O1 Ni1 N2 C6 174.2(5) . . . . ?
O3 Ni1 N2 C6 80.8(5) . . . . ?
O6 Ni1 N2 C6 -99.7(5) . . . . ?
N1 Ni1 N2 C6 -12.4(5) . . . . ?
Ni2 Ni1 N2 C6 -172.4(4) . . . . ?
O2 Ni2 N4 C18 73.7(5) . . . . ?
N5 Ni2 N4 C18 -105.7(5) . . . . ?
O1 Ni2 N4 C18 -146.1(9) . . . . ?
O4 Ni2 N4 C18 -19.3(5) . . . . ?
O5 Ni2 N4 C18 165.4(5) . . . . ?
Ni1 Ni2 N4 C18 95.5(5) . . . . ?
O2 Ni2 N4 C21 -51.7(5) . . . . ?
N5 Ni2 N4 C21 128.9(5) . . . . ?
O1 Ni2 N4 C21 88.5(12) . . . . ?
O4 Ni2 N4 C21 -144.7(5) . . . . ?
O5 Ni2 N4 C21 40.0(5) . . . . ?
Ni1 Ni2 N4 C21 -29.9(6) . . . . ?
O2 Ni2 N4 C17 -168.2(5) . . . . ?
N5 Ni2 N4 C17 12.4(5) . . . . ?
O1 Ni2 N4 C17 -28.0(14) . . . . ?
O4 Ni2 N4 C17 98.8(5) . . . . ?
O5 Ni2 N4 C17 -76.5(5) . . . . ?
Ni1 Ni2 N4 C17 -146.4(4) . . . . ?
O2 Ni2 N5 C15 18(2) . . . . ?
O1 Ni2 N5 C15 7.0(6) . . . . ?
O4 Ni2 N5 C15 100.7(6) . . . . ?
O5 Ni2 N5 C15 -79.7(6) . . . . ?
N4 Ni2 N5 C15 -166.0(6) . . . . ?
Ni1 Ni2 N5 C15 -2.8(7) . . . . ?
O2 Ni2 N5 C16 -159.4(14) . . . . ?
O1 Ni2 N5 C16 -170.6(5) . . . . ?
O4 Ni2 N5 C16 -76.9(5) . . . . ?
O5 Ni2 N5 C16 102.8(5) . . . . ?
N4 Ni2 N5 C16 16.4(5) . . . . ?
Ni1 Ni2 N5 C16 179.7(4) . . . . ?
C4 N1 C1 C2 56.0(7) . . . . ?
C5 N1 C1 C2 174.0(6) . . . . ?
Ni1 N1 C1 C2 -74.9(6) . . . . ?
N1 C1 C2 N3 -56.7(8) . . . . ?
C3 N3 C2 C1 55.1(8) . . . . ?
C2 N3 C3 C4 -56.1(8) . . . . ?
C5 N1 C4 C3 -170.8(6) . . . . ?
C1 N1 C4 C3 -55.6(7) . . . . ?
Ni1 N1 C4 C3 74.6(7) . . . . ?
N3 C3 C4 N1 58.1(8) . . . . ?
C4 N1 C5 C6 -80.9(7) . . . . ?
C1 N1 C5 C6 161.8(6) . . . . ?
Ni1 N1 C5 C6 42.2(6) . . . . ?
C7 N2 C6 C5 -141.7(7) . . . . ?
Ni1 N2 C6 C5 39.1(7) . . . . ?
N1 C5 C6 N2 -56.2(8) . . . . ?
C6 N2 C7 C8 175.4(7) . . . . ?
Ni1 N2 C7 C8 -5.4(11) . . . . ?
N2 C7 C8 C9 -171.3(7) . . . . ?
N2 C7 C8 C14 8.3(12) . . . . ?
C14 C8 C9 C10 -4.9(10) . . . . ?
C7 C8 C9 C10 174.8(6) . . . . ?
C8 C9 C10 C12 1.5(10) . . . . ?
C8 C9 C10 C11 -178.4(6) . . . . ?
C9 C10 C12 C13 1.4(11) . . . . ?
C11 C10 C12 C13 -178.8(7) . . . . ?
C10 C12 C13 C14 -0.9(11) . . . . ?
C10 C12 C13 C15 -178.9(7) . . . . ?
Ni1 O1 C14 C8 -20.4(9) . . . . ?
Ni2 O1 C14 C8 -156.6(4) . . . . ?
Ni1 O1 C14 C13 159.3(5) . . . . ?
Ni2 O1 C14 C13 23.1(8) . . . . ?
C9 C8 C14 O1 -175.0(6) . . . . ?
C7 C8 C14 O1 5.3(10) . . . . ?
C9 C8 C14 C13 5.2(9) . . . . ?
C7 C8 C14 C13 -174.4(6) . . . . ?
C12 C13 C14 O1 177.8(6) . . . . ?
C15 C13 C14 O1 -4.2(10) . . . . ?
C12 C13 C14 C8 -2.5(9) . . . . ?
C15 C13 C14 C8 175.5(6) . . . . ?
C16 N5 C15 C13 -176.2(7) . . . . ?
Ni2 N5 C15 C13 6.5(11) . . . . ?
C12 C13 C15 N5 166.4(7) . . . . ?
C14 C13 C15 N5 -11.6(11) . . . . ?
C15 N5 C16 C17 139.0(7) . . . . ?
Ni2 N5 C16 C17 -43.2(7) . . . . ?
C18 N4 C17 C16 85.2(7) . . . . ?
C21 N4 C17 C16 -160.1(6) . . . . ?
Ni2 N4 C17 C16 -37.7(7) . . . . ?
N5 C16 C17 N4 55.8(9) . . . . ?
C21 N4 C18 C19 62.2(7) . . . . ?
C17 N4 C18 C19 177.4(7) . . . . ?
Ni2 N4 C18 C19 -67.8(7) . . . . ?
C20 N6 C19 C18 53.4(8) . . . . ?
N4 C18 C19 N6 -59.1(8) . . . . ?
C19 N6 C20 C21 -52.6(8) . . . . ?
N6 C20 C21 N4 57.9(8) . . . . ?
C18 N4 C21 C20 -62.8(8) . . . . ?
C17 N4 C21 C20 -179.0(6) . . . . ?
Ni2 N4 C21 C20 67.1(7) . . . . ?
O6 N7 O5 Ni2 38.0(10) . . . . ?
O7 N7 O5 Ni2 -139.1(6) . . . . ?
O2 Ni2 O5 N7 -55.0(6) . . . . ?
N5 Ni2 O5 N7 117.0(6) . . . . ?
O1 Ni2 O5 N7 28.6(6) . . . . ?
O4 Ni2 O5 N7 121(3) . . . . ?
N4 Ni2 O5 N7 -159.5(6) . . . . ?
Ni1 Ni2 O5 N7 -14.6(6) . . . . ?
O7 N7 O6 Ni1 134.1(7) . . . . ?
O5 N7 O6 Ni1 -42.8(10) . . . . ?
O2 Ni1 O6 N7 63.0(6) . . . . ?
N2 Ni1 O6 N7 -109.6(6) . . . . ?
O1 Ni1 O6 N7 -21.1(6) . . . . ?
O3 Ni1 O6 N7 -100(3) . . . . ?
N1 Ni1 O6 N7 167.1(6) . . . . ?
Ni2 Ni1 O6 N7 22.0(6) . . . . ?
