#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:46:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179989 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/83/7028314.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_7028314
loop_
_publ_author_name
'Ghosh, Totan'
'Adhikary, Jaydeep'
'Chakraborty, Prateeti'
'Sukul, Pradip K.'
'Jana, Mahendra Sekhar'
'Mondal, Tapan Kumar'
'Zangrando, Ennio'
'Das, Debasis'
_publ_section_title
;
 A radical pathway in catecholase activity with nickel(II) complexes of
 phenol based "end-off" compartmental ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              841
_journal_page_last               852
_journal_paper_doi               10.1039/c3dt51419f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C23 H33 N7 Ni2 O5'
_chemical_formula_sum            'C23 H33 N7 Ni2 O5'
_chemical_formula_weight         604.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.035(2)
_cell_angle_beta                 96.381(2)
_cell_angle_gamma                111.476(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4253(5)
_cell_length_b                   12.6299(7)
_cell_length_c                   13.0653(7)
_cell_measurement_reflns_used    4643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.33
_cell_volume                     1398.96(13)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16496
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0451
_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)+(0.0658P)²+1.4292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                4064
_reflns_number_total             5119
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt51419f.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7028314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.26808(5) 0.07359(4) 0.81118(4) 0.04078(17) Uani 1 1 d . B .
Ni2 Ni 0.17244(5) 0.29653(4) 0.77763(4) 0.03793(16) Uani 1 1 d . A .
O1 O 0.2357(3) 0.2163(2) 0.8864(2) 0.0409(6) Uani 1 1 d . . .
O2 O 0.3580(3) 0.1315(3) 0.6889(2) 0.0521(7) Uani 1 1 d . . .
O3 O 0.3702(3) 0.3147(2) 0.7154(2) 0.0511(7) Uani 1 1 d . . .
O4 O 0.0386(3) 0.1550(2) 0.6612(2) 0.0500(7) Uani 1 1 d . . .
O5 O 0.0451(3) 0.0036(2) 0.7258(2) 0.0534(7) Uani 1 1 d . . .
N1 N 0.1939(4) -0.0048(3) 0.9278(3) 0.0478(8) Uani 1 1 d . B .
N2 N 0.2853(4) 0.4507(3) 0.8844(3) 0.0438(8) Uani 1 1 d . A .
N5 N 0.4996(4) 0.1532(3) 0.8997(3) 0.0573(9) Uani 1 1 d . . .
N6 N 0.7604(5) 0.3017(4) 0.9222(4) 0.0762(13) Uani 1 1 d . . .
N7 N -0.0270(4) 0.2802(3) 0.8416(3) 0.0581(10) Uani 1 1 d . . .
C1 C 0.2511(4) 0.2503(3) 0.9891(3) 0.0403(9) Uani 1 1 d . . .
C2 C 0.2297(5) 0.1702(4) 1.0565(3) 0.0481(10) Uani 1 1 d . . .
C3 C 0.2432(5) 0.2104(4) 1.1659(4) 0.0594(12) Uani 1 1 d . . .
H3 H 0.2258 0.1564 1.2081 0.071 Uiso 1 1 calc R . .
C4 C 0.2805(5) 0.3249(4) 1.2134(3) 0.0631(13) Uani 1 1 d . . .
C5 C 0.2941(7) 0.3647(6) 1.3328(4) 0.0898(19) Uani 1 1 d . . .
H5A H 0.2742 0.2987 1.3643 0.135 Uiso 1 1 calc R . .
H5B H 0.2196 0.3983 1.3459 0.135 Uiso 1 1 calc R . .
H5C H 0.3969 0.4220 1.3631 0.135 Uiso 1 1 calc R . .
C6 C 0.3036(5) 0.4021(4) 1.1489(4) 0.0594(12) Uani 1 1 d . . .
H6 H 0.3310 0.4806 1.1800 0.071 Uiso 1 1 calc R . .
C7 C 0.2882(5) 0.3690(4) 1.0385(3) 0.0448(9) Uani 1 1 d . . .
C8 C 0.3154(5) 0.4632(4) 0.9842(3) 0.0489(10) Uani 1 1 d . . .
H8 H 0.3585 0.5392 1.0258 0.059 Uiso 1 1 calc R . .
N4 N 0.1352(5) 0.4131(3) 0.6789(3) 0.0579(10) Uani 1 1 d D . .
C9 C 0.3044(6) 0.5540(4) 0.8420(4) 0.0607(12) Uani 1 1 d D . .
H9A H 0.2286 0.5848 0.8624 0.073 Uiso 0.624(10) 1 calc PR A 1
H9B H 0.4072 0.6141 0.8718 0.073 Uiso 0.624(10) 1 calc PR A 1
H9C H 0.3996 0.5784 0.8143 0.073 Uiso 0.376(10) 1 calc PR A 2
H9D H 0.3096 0.6181 0.8974 0.073 Uiso 0.376(10) 1 calc PR A 2
C10 C 0.2840(7) 0.5245(5) 0.7266(5) 0.0412(18) Uiso 0.624(10) 1 d PD A 1
H10A H 0.3735 0.5116 0.7064 0.049 Uiso 0.624(10) 1 calc PR A 1
H10B H 0.2767 0.5891 0.6988 0.049 Uiso 0.624(10) 1 calc PR A 1
C11 C 0.1442(12) 0.3759(9) 0.5695(6) 0.065(2) Uiso 0.624(10) 1 d PD A 1
H11A H 0.1123 0.2925 0.5512 0.097 Uiso 0.624(10) 1 calc PR A 1
H11B H 0.2492 0.4128 0.5600 0.097 Uiso 0.624(10) 1 calc PR A 1
H11C H 0.0772 0.3978 0.5246 0.097 Uiso 0.624(10) 1 calc PR A 1
C12 C 0.0052(11) 0.4439(9) 0.6875(8) 0.073(3) Uiso 0.624(10) 1 d PD A 1
H12A H 0.0008 0.4657 0.7609 0.110 Uiso 0.624(10) 1 calc PR A 1
H12B H -0.0885 0.3782 0.6521 0.110 Uiso 0.624(10) 1 calc PR A 1
H12C H 0.0156 0.5085 0.6555 0.110 Uiso 0.624(10) 1 calc PR A 1
C10B C 0.1650(16) 0.5209(11) 0.7542(10) 0.075(5) Uiso 0.376(10) 1 d PD A 2
H10C H 0.0739 0.5126 0.7854 0.090 Uiso 0.376(10) 1 calc PR A 2
H10D H 0.1829 0.5835 0.7172 0.090 Uiso 0.376(10) 1 calc PR A 2
C11B C 0.202(2) 0.4075(16) 0.5840(11) 0.075(5) Uiso 0.376(10) 1 d PD A 2
H11D H 0.2939 0.3922 0.5981 0.112 Uiso 0.376(10) 1 calc PR A 2
H11E H 0.2282 0.4807 0.5635 0.112 Uiso 0.376(10) 1 calc PR A 2
H11F H 0.1279 0.3459 0.5278 0.112 Uiso 0.376(10) 1 calc PR A 2
C12B C -0.0401(15) 0.3733(18) 0.6379(15) 0.096(7) Uani 0.376(10) 1 d PD A 2
H12D H -0.0922 0.3748 0.6968 0.144 Uiso 0.376(10) 1 calc PR A 2
H12E H -0.0804 0.2952 0.5945 0.144 Uiso 0.376(10) 1 calc PR A 2
H12F H -0.0568 0.4251 0.5967 0.144 Uiso 0.376(10) 1 calc PR A 2
C13 C 0.1923(5) 0.0462(4) 1.0204(4) 0.0530(11) Uani 1 1 d . . .
H13 H 0.1648 0.0000 1.0689 0.064 Uiso 1 1 calc R . .
N3 N 0.2915(5) -0.0925(3) 0.7517(3) 0.0646(11) Uani 1 1 d D . .
C14 C 0.1661(6) -0.1291(4) 0.9030(5) 0.0728(15) Uani 1 1 d D . .
H14A H 0.0635 -0.1746 0.8600 0.087 Uiso 0.566(9) 1 calc PR B 1
H14B H 0.1721 -0.1563 0.9677 0.087 Uiso 0.566(9) 1 calc PR B 1
H14C H 0.2491 -0.1398 0.9450 0.087 Uiso 0.434(9) 1 calc PR B 2
H14D H 0.0698 -0.1724 0.9239 0.087 Uiso 0.434(9) 1 calc PR B 2
C15 C 0.2882(11) -0.1437(8) 0.8435(7) 0.069(3) Uiso 0.566(9) 1 d PD B 1
H15A H 0.3891 -0.1062 0.8902 0.083 Uiso 0.566(9) 1 calc PR B 1
H15B H 0.2666 -0.2263 0.8206 0.083 Uiso 0.566(9) 1 calc PR B 1
C16 C 0.4527(11) -0.0705(10) 0.7249(9) 0.088(3) Uiso 0.566(9) 1 d PD B 1
H16A H 0.4631 -0.0356 0.6651 0.132 Uiso 0.566(9) 1 calc PR B 1
H16B H 0.4649 -0.1434 0.7084 0.132 Uiso 0.566(9) 1 calc PR B 1
H16C H 0.5310 -0.0187 0.7846 0.132 Uiso 0.566(9) 1 calc PR B 1
C17 C 0.1787(12) -0.1649(9) 0.6573(8) 0.071(3) Uiso 0.566(9) 1 d PD B 1
H17A H 0.1943 -0.1251 0.6007 0.106 Uiso 0.566(9) 1 calc PR B 1
H17B H 0.0758 -0.1803 0.6709 0.106 Uiso 0.566(9) 1 calc PR B 1
H17C H 0.1909 -0.2375 0.6375 0.106 Uiso 0.566(9) 1 calc PR B 1
C15B C 0.1567(12) -0.1778(9) 0.7942(8) 0.061(3) Uiso 0.434(9) 1 d PD B 2
H15C H 0.0574 -0.1898 0.7534 0.073 Uiso 0.434(9) 1 calc PR B 2
H15D H 0.1650 -0.2530 0.7867 0.073 Uiso 0.434(9) 1 calc PR B 2
C16B C 0.4318(13) -0.1022(12) 0.7929(11) 0.076(4) Uiso 0.434(9) 1 d PD B 2
H16D H 0.4567 -0.0730 0.8684 0.114 Uiso 0.434(9) 1 calc PR B 2
H16E H 0.5147 -0.0573 0.7620 0.114 Uiso 0.434(9) 1 calc PR B 2
H16F H 0.4184 -0.1827 0.7762 0.114 Uiso 0.434(9) 1 calc PR B 2
C17B C 0.2434(15) -0.1366(11) 0.6374(8) 0.061(3) Uiso 0.434(9) 1 d PD B 2
H17D H 0.1486 -0.1282 0.6144 0.092 Uiso 0.434(9) 1 calc PR B 2
H17E H 0.2271 -0.2177 0.6193 0.092 Uiso 0.434(9) 1 calc PR B 2
H17F H 0.3228 -0.0929 0.6033 0.092 Uiso 0.434(9) 1 calc PR B 2
C18 C 0.4072(5) 0.2335(4) 0.6749(3) 0.0474(10) Uani 1 1 d . . .
C19 C 0.5238(6) 0.2608(5) 0.6025(5) 0.0777(16) Uani 1 1 d . . .
H19A H 0.5430 0.1923 0.5767 0.117 Uiso 1 1 calc R . .
H19B H 0.6191 0.3229 0.6411 0.117 Uiso 1 1 calc R . .
H19C H 0.4832 0.2844 0.5439 0.117 Uiso 1 1 calc R . .
C20 C -0.0139(5) 0.0493(4) 0.6647(3) 0.0482(10) Uani 1 1 d . . .
C21 C -0.1632(6) -0.0302(4) 0.5886(4) 0.0741(16) Uani 1 1 d . . .
H21A H -0.1964 0.0141 0.5459 0.111 Uiso 1 1 calc R . .
H21B H -0.2418 -0.0638 0.6278 0.111 Uiso 1 1 calc R . .
H21C H -0.1461 -0.0915 0.5438 0.111 Uiso 1 1 calc R . .
C28 C 0.6233(5) 0.2193(4) 0.9064(3) 0.0475(10) Uani 1 1 d . . .
C29 C -0.1307(5) 0.2848(4) 0.8762(3) 0.0479(10) 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_3
N1 Ni1 O2 170.19(13) .
N1 Ni1 O1 88.63(13) .
O2 Ni1 O1 100.66(11) .
N1 Ni1 O5 90.44(13) .
O2 Ni1 O5 92.51(12) .
O1 Ni1 O5 90.90(11) .
N1 Ni1 N5 90.77(14) .
O2 Ni1 N5 86.63(14) .
O1 Ni1 N5 87.09(13) .
O5 Ni1 N5 177.63(13) .
N1 Ni1 N3 82.16(15) .
O2 Ni1 N3 88.51(14) .
O1 Ni1 N3 170.78(13) .
O5 Ni1 N3 89.58(14) .
N5 Ni1 N3 92.61(15) .
N2 Ni2 O4 170.80(13) .
N2 Ni2 O1 88.37(12) .
O4 Ni2 O1 99.87(11) .
N2 Ni2 O3 91.33(12) .
O4 Ni2 O3 92.59(12) .
O1 Ni2 O3 91.05(11) .
N2 Ni2 N7 88.03(14) .
O4 Ni2 N7 88.01(14) .
O1 Ni2 N7 89.14(13) .
O3 Ni2 N7 179.33(14) .
N2 Ni2 N4 81.56(14) .
O4 Ni2 N4 90.35(13) .
O1 Ni2 N4 169.65(13) .
O3 Ni2 N4 86.82(13) .
N7 Ni2 N4 92.88(15) .
C1 O1 Ni2 125.2(2) .
C1 O1 Ni1 125.1(2) .
Ni2 O1 Ni1 109.78(12) .
C18 O2 Ni1 128.9(3) .
C18 O3 Ni2 126.3(3) .
C20 O4 Ni2 128.7(3) .
C20 O5 Ni1 126.9(3) .
C13 N1 C14 120.5(4) .
C13 N1 Ni1 126.2(3) .
C14 N1 Ni1 112.5(3) .
C8 N2 C9 118.9(4) .
C8 N2 Ni2 125.4(3) .
C9 N2 Ni2 114.6(3) .
C28 N5 Ni1 146.7(4) .
C28 N6 C29 120.9(4) 1_655
C29 N7 Ni2 172.0(4) .
O1 C1 C7 121.2(3) .
O1 C1 C2 121.9(4) .
C7 C1 C2 116.8(4) .
C3 C2 C1 119.8(4) .
C3 C2 C13 115.6(4) .
C1 C2 C13 124.6(4) .
C4 C3 C2 123.3(4) .
C4 C3 H3 118.4 .
C2 C3 H3 118.4 .
C3 C4 C6 116.9(4) .
C3 C4 C5 121.5(5) .
C6 C4 C5 121.6(5) .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C4 C6 C7 123.6(4) .
C4 C6 H6 118.2 .
C7 C6 H6 118.2 .
C6 C7 C1 119.5(4) .
C6 C7 C8 115.3(4) .
C1 C7 C8 125.2(4) .
N2 C8 C7 125.4(4) .
N2 C8 H8 117.3 .
C7 C8 H8 117.3 .
C12 N4 C11 111.7(6) .
C12 N4 C10B 63.9(6) .
C11 N4 C10B 138.2(8) .
C12 N4 C11B 123.8(9) .
C11 N4 C11B 21.1(7) .
C10B N4 C11B 123.8(10) .
C12 N4 C12B 36.1(8) .
C11 N4 C12B 85.7(8) .
C10B N4 C12B 100.0(9) .
C11B N4 C12B 104.8(10) .
C12 N4 C10 107.7(5) .
C11 N4 C10 106.0(5) .
C10B N4 C10 47.3(6) .
C11B N4 C10 85.3(8) .
C12B N4 C10 141.6(8) .
C12 N4 Ni2 117.5(5) .
C11 N4 Ni2 112.7(5) .
C10B N4 Ni2 104.3(6) .
C11B N4 Ni2 113.3(8) .
C12B N4 Ni2 109.3(6) .
C10 N4 Ni2 99.8(3) .
C10 C9 N2 110.7(4) .
C10 C9 C10B 47.6(6) .
N2 C9 C10B 107.5(6) .
C10 C9 H9A 109.5 .
N2 C9 H9A 109.5 .
C10B C9 H9A 66.3 .
C10 C9 H9B 109.5 .
N2 C9 H9B 109.5 .
C10B C9 H9B 142.0 .
H9A C9 H9B 108.1 .
C10 C9 H9C 64.8 .
N2 C9 H9C 110.2 .
C10B C9 H9C 110.2 .
H9A C9 H9C 139.0 .
H9B C9 H9C 47.9 .
C10 C9 H9D 138.1 .
N2 C9 H9D 110.2 .
C10B C9 H9D 110.2 .
H9A C9 H9D 46.6 .
H9B C9 H9D 64.0 .
H9C C9 H9D 108.5 .
C9 C10 N4 110.3(4) .
C9 C10 H10A 109.6 .
N4 C10 H10A 109.6 .
C9 C10 H10B 109.6 .
N4 C10 H10B 109.6 .
H10A C10 H10B 108.1 .
N4 C11 H11A 109.5 .
N4 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
N4 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
N4 C12 H12A 109.5 .
N4 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
N4 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
N4 C10B C9 112.6(9) .
N4 C10B H10C 109.1 .
C9 C10B H10C 109.1 .
N4 C10B H10D 109.1 .
C9 C10B H10D 109.1 .
H10C C10B H10D 107.8 .
N4 C11B H11D 109.5 .
N4 C11B H11E 109.5 .
H11D C11B H11E 109.5 .
N4 C11B H11F 109.5 .
H11D C11B H11F 109.5 .
H11E C11B H11F 109.5 .
N4 C12B H12D 109.5 .
N4 C12B H12E 109.5 .
H12D C12B H12E 109.5 .
N4 C12B H12F 109.5 .
H12D C12B H12F 109.5 .
H12E C12B H12F 109.5 .
N1 C13 C2 125.5(4) .
N1 C13 H13 117.3 .
C2 C13 H13 117.3 .
C16B N3 C17 127.6(8) .
C16B N3 C17B 113.2(8) .
C17 N3 C17B 27.5(5) .
C16B N3 C15 64.1(7) .
C17 N3 C15 116.1(6) .
C17B N3 C15 136.1(7) .
C16B N3 C16 41.2(6) .
C17 N3 C16 107.1(7) .
C17B N3 C16 82.1(7) .
C15 N3 C16 105.2(6) .
C16B N3 C15B 107.6(7) .
C17 N3 C15B 75.8(6) .
C17B N3 C15B 102.7(7) .
C15 N3 C15B 47.2(5) .
C16 N3 C15B 143.6(7) .
C16B N3 Ni1 117.1(6) .
C17 N3 Ni1 113.4(5) .
C17B N3 Ni1 113.9(5) .
C15 N3 Ni1 103.8(4) .
C16 N3 Ni1 111.1(5) .
C15B N3 Ni1 99.9(5) .
C15B C14 N1 114.7(6) .
C15B C14 C15 48.8(6) .
N1 C14 C15 108.0(5) .
C15B C14 H14A 62.5 .
N1 C14 H14A 110.1 .
C15 C14 H14A 110.1 .
C15B C14 H14B 134.6 .
N1 C14 H14B 110.1 .
C15 C14 H14B 110.1 .
H14A C14 H14B 108.4 .
C15B C14 H14C 108.6 .
N1 C14 H14C 108.6 .
C15 C14 H14C 65.5 .
H14A C14 H14C 140.1 .
H14B C14 H14C 47.7 .
C15B C14 H14D 108.6 .
N1 C14 H14D 108.6 .
C15 C14 H14D 143.0 .
H14A C14 H14D 50.4 .
H14B C14 H14D 61.8 .
H14C C14 H14D 107.6 .
N3 C15 C14 110.9(6) .
N3 C15 H15A 109.5 .
C14 C15 H15A 109.5 .
N3 C15 H15B 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 108.0 .
N3 C16 H16A 109.5 .
N3 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
N3 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
N3 C17 H17A 109.5 .
N3 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
N3 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C14 C15B N3 109.3(7) .
C14 C15B H15C 109.8 .
N3 C15B H15C 109.8 .
C14 C15B H15D 109.8 .
N3 C15B H15D 109.8 .
H15C C15B H15D 108.3 .
N3 C16B H16D 109.5 .
N3 C16B H16E 109.5 .
H16D C16B H16E 109.5 .
N3 C16B H16F 109.5 .
H16D C16B H16F 109.5 .
H16E C16B H16F 109.5 .
N3 C17B H17D 109.5 .
N3 C17B H17E 109.5 .
H17D C17B H17E 109.5 .
N3 C17B H17F 109.5 .
H17D C17B H17F 109.5 .
H17E C17B H17F 109.5 .
O3 C18 O2 126.5(4) .
O3 C18 C19 117.1(4) .
O2 C18 C19 116.4(4) .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
O4 C20 O5 126.2(4) .
O4 C20 C21 116.7(4) .
O5 C20 C21 117.1(4) .
C20 C21 H21A 109.5 .
C20 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C20 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
N5 C28 N6 173.6(5) .
N7 C29 N6 173.6(5) 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.011(3) .
Ni1 O2 2.014(3) .
Ni1 O1 2.040(3) .
Ni1 O5 2.053(3) .
Ni1 N5 2.130(4) .
Ni1 N3 2.205(4) .
Ni2 N2 2.018(3) .
Ni2 O4 2.019(3) .
Ni2 O1 2.039(3) .
Ni2 O3 2.068(3) .
Ni2 N7 2.098(4) .
Ni2 N4 2.212(4) .
O1 C1 1.310(4) .
O2 C18 1.255(5) .
O3 C18 1.251(5) .
O4 C20 1.253(5) .
O5 C20 1.256(5) .
N1 C13 1.272(6) .
N1 C14 1.464(6) .
N2 C8 1.273(5) .
N2 C9 1.464(5) .
N5 C28 1.142(5) .
N6 C28 1.294(6) .
N6 C29 1.309(6) 1_655
N7 C29 1.137(5) .
C1 C7 1.420(6) .
C1 C2 1.427(5) .
C2 C3 1.406(6) .
C2 C13 1.449(6) .
C3 C4 1.365(7) .
C3 H3 0.9300 .
C4 C6 1.371(6) .
C4 C5 1.529(6) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.406(6) .
C6 H6 0.9300 .
C7 C8 1.447(6) .
C8 H8 0.9300 .
N4 C12 1.425(9) .
N4 C11 1.446(8) .
N4 C10B 1.448(12) .
N4 C11B 1.453(12) .
N4 C12B 1.540(12) .
N4 C10 1.546(7) .
C9 C10 1.462(7) .
C9 C10B 1.521(13) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C9 H9D 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C10B H10C 0.9700 .
C10B H10D 0.9700 .
C11B H11D 0.9600 .
C11B H11E 0.9600 .
C11B H11F 0.9600 .
C12B H12D 0.9600 .
C12B H12E 0.9600 .
C12B H12F 0.9600 .
C13 H13 0.9300 .
N3 C16B 1.428(11) .
N3 C17 1.447(9) .
N3 C17B 1.455(10) .
N3 C15 1.458(9) .
N3 C16 1.533(10) .
N3 C15B 1.564(10) .
C14 C15B 1.426(11) .
C14 C15 1.505(10) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C14 H14D 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C15B H15C 0.9700 .
C15B H15D 0.9700 .
C16B H16D 0.9600 .
C16B H16E 0.9600 .
C16B H16F 0.9600 .
C17B H17D 0.9600 .
C17B H17E 0.9600 .
C17B H17F 0.9600 .
C18 C19 1.512(6) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.511(6) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C29 N6 1.309(6) 1_455
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_4
N2 Ni2 O1 C1 33.2(3) . .
O4 Ni2 O1 C1 -142.6(3) . .
O3 Ni2 O1 C1 124.5(3) . .
N7 Ni2 O1 C1 -54.8(3) . .
N4 Ni2 O1 C1 46.6(8) . .
N2 Ni2 O1 Ni1 -147.61(14) . .
O4 Ni2 O1 Ni1 36.51(14) . .
O3 Ni2 O1 Ni1 -56.31(13) . .
N7 Ni2 O1 Ni1 124.34(15) . .
N4 Ni2 O1 Ni1 -134.3(6) . .
N1 Ni1 O1 C1 31.4(3) . .
O2 Ni1 O1 C1 -145.5(3) . .
O5 Ni1 O1 C1 121.8(3) . .
N5 Ni1 O1 C1 -59.5(3) . .
N3 Ni1 O1 C1 28.8(9) . .
N1 Ni1 O1 Ni2 -147.80(14) . .
O2 Ni1 O1 Ni2 35.33(14) . .
O5 Ni1 O1 Ni2 -57.39(13) . .
N5 Ni1 O1 Ni2 121.35(15) . .
N3 Ni1 O1 Ni2 -150.3(8) . .
N1 Ni1 O2 C18 -149.4(7) . .
O1 Ni1 O2 C18 11.9(4) . .
O5 Ni1 O2 C18 103.3(4) . .
N5 Ni1 O2 C18 -74.5(4) . .
N3 Ni1 O2 C18 -167.2(4) . .
N2 Ni2 O3 C18 148.8(3) . .
O4 Ni2 O3 C18 -39.6(3) . .
O1 Ni2 O3 C18 60.4(3) . .
N7 Ni2 O3 C18 167(12) . .
N4 Ni2 O3 C18 -129.8(4) . .
N2 Ni2 O4 C20 -141.0(7) . .
O1 Ni2 O4 C20 12.4(4) . .
O3 Ni2 O4 C20 103.9(4) . .
N7 Ni2 O4 C20 -76.4(4) . .
N4 Ni2 O4 C20 -169.3(4) . .
N1 Ni1 O5 C20 147.3(4) . .
O2 Ni1 O5 C20 -42.1(4) . .
O1 Ni1 O5 C20 58.6(4) . .
N5 Ni1 O5 C20 27(3) . .
N3 Ni1 O5 C20 -130.6(4) . .
O2 Ni1 N1 C13 140.4(7) . .
O1 Ni1 N1 C13 -21.2(4) . .
O5 Ni1 N1 C13 -112.1(4) . .
N5 Ni1 N1 C13 65.9(4) . .
N3 Ni1 N1 C13 158.4(4) . .
O2 Ni1 N1 C14 -29.0(9) . .
O1 Ni1 N1 C14 169.4(3) . .
O5 Ni1 N1 C14 78.5(3) . .
N5 Ni1 N1 C14 -103.5(3) . .
N3 Ni1 N1 C14 -11.0(3) . .
O4 Ni2 N2 C8 131.0(7) . .
O1 Ni2 N2 C8 -22.8(3) . .
O3 Ni2 N2 C8 -113.8(4) . .
N7 Ni2 N2 C8 66.4(4) . .
N4 Ni2 N2 C8 159.6(4) . .
O4 Ni2 N2 C9 -36.7(9) . .
O1 Ni2 N2 C9 169.6(3) . .
O3 Ni2 N2 C9 78.5(3) . .
N7 Ni2 N2 C9 -101.2(3) . .
N4 Ni2 N2 C9 -8.0(3) . .
N1 Ni1 N5 C28 -171.2(7) . .
O2 Ni1 N5 C28 18.3(7) . .
O1 Ni1 N5 C28 -82.6(7) . .
O5 Ni1 N5 C28 -51(4) . .
N3 Ni1 N5 C28 106.6(7) . .
N2 Ni2 N7 C29 44(3) . .
O4 Ni2 N7 C29 -128(3) . .
O1 Ni2 N7 C29 133(3) . .
O3 Ni2 N7 C29 26(14) . .
N4 Ni2 N7 C29 -37(3) . .
Ni2 O1 C1 C7 -26.5(5) . .
Ni1 O1 C1 C7 154.5(3) . .
Ni2 O1 C1 C2 152.6(3) . .
Ni1 O1 C1 C2 -26.4(5) . .
O1 C1 C2 C3 -178.2(4) . .
C7 C1 C2 C3 1.0(6) . .
O1 C1 C2 C13 1.2(6) . .
C7 C1 C2 C13 -179.7(4) . .
C1 C2 C3 C4 -1.9(7) . .
C13 C2 C3 C4 178.8(4) . .
C2 C3 C4 C6 0.8(7) . .
C2 C3 C4 C5 -179.9(5) . .
C3 C4 C6 C7 1.1(7) . .
C5 C4 C6 C7 -178.1(5) . .
C4 C6 C7 C1 -1.9(7) . .
C4 C6 C7 C8 179.2(4) . .
O1 C1 C7 C6 179.9(4) . .
C2 C1 C7 C6 0.7(6) . .
O1 C1 C7 C8 -1.3(6) . .
C2 C1 C7 C8 179.5(4) . .
C9 N2 C8 C7 173.7(4) . .
Ni2 N2 C8 C7 6.5(6) . .
C6 C7 C8 N2 -168.8(4) . .
C1 C7 C8 N2 12.3(7) . .
N2 Ni2 N4 C12 -85.8(5) . .
O4 Ni2 N4 C12 89.8(5) . .
O1 Ni2 N4 C12 -99.3(8) . .
O3 Ni2 N4 C12 -177.7(5) . .
N7 Ni2 N4 C12 1.7(6) . .
N2 Ni2 N4 C11 142.2(5) . .
O4 Ni2 N4 C11 -42.2(5) . .
O1 Ni2 N4 C11 128.7(7) . .
O3 Ni2 N4 C11 50.4(5) . .
N7 Ni2 N4 C11 -130.2(5) . .
N2 Ni2 N4 C10B -18.1(6) . .
O4 Ni2 N4 C10B 157.5(6) . .
O1 Ni2 N4 C10B -31.5(10) . .
O3 Ni2 N4 C10B -109.9(6) . .
N7 Ni2 N4 C10B 69.5(6) . .
N2 Ni2 N4 C11B 119.2(9) . .
O4 Ni2 N4 C11B -65.2(9) . .
O1 Ni2 N4 C11B 105.8(11) . .
O3 Ni2 N4 C11B 27.4(9) . .
N7 Ni2 N4 C11B -153.2(9) . .
N2 Ni2 N4 C12B -124.3(9) . .
O4 Ni2 N4 C12B 51.3(9) . .
O1 Ni2 N4 C12B -137.8(10) . .
O3 Ni2 N4 C12B 143.9(9) . .
N7 Ni2 N4 C12B -36.7(9) . .
N2 Ni2 N4 C10 30.2(3) . .
O4 Ni2 N4 C10 -154.2(3) . .
O1 Ni2 N4 C10 16.7(8) . .
O3 Ni2 N4 C10 -61.7(3) . .
N7 Ni2 N4 C10 117.7(3) . .
C8 N2 C9 C10 172.6(4) . .
Ni2 N2 C9 C10 -18.9(5) . .
C8 N2 C9 C10B -137.0(7) . .
Ni2 N2 C9 C10B 31.6(7) . .
N2 C9 C10 N4 48.1(6) . .
C10B C9 C10 N4 -47.1(7) . .
C12 N4 C10 C9 73.3(7) . .
C11 N4 C10 C9 -167.0(6) . .
C10B N4 C10 C9 50.7(8) . .
C11B N4 C10 C9 -162.7(9) . .
C12B N4 C10 C9 89.3(13) . .
Ni2 N4 C10 C9 -49.8(5) . .
C12 N4 C10B C9 155.0(13) . .
C11 N4 C10B C9 -111.0(11) . .
C11B N4 C10B C9 -90.3(14) . .
C12B N4 C10B C9 154.1(10) . .
C10 N4 C10B C9 -49.1(7) . .
Ni2 N4 C10B C9 41.1(10) . .
C10 C9 C10B N4 52.7(8) . .
N2 C9 C10B N4 -49.6(11) . .
C14 N1 C13 C2 175.0(4) . .
Ni1 N1 C13 C2 6.4(6) . .
C3 C2 C13 N1 -170.8(4) . .
C1 C2 C13 N1 9.9(7) . .
N1 Ni1 N3 C16B -84.8(7) . .
O2 Ni1 N3 C16B 92.2(7) . .
O1 Ni1 N3 C16B -82.2(11) . .
O5 Ni1 N3 C16B -175.3(7) . .
N5 Ni1 N3 C16B 5.6(7) . .
N1 Ni1 N3 C17 109.7(6) . .
O2 Ni1 N3 C17 -73.3(6) . .
O1 Ni1 N3 C17 112.3(9) . .
O5 Ni1 N3 C17 19.2(6) . .
N5 Ni1 N3 C17 -159.9(6) . .
N1 Ni1 N3 C17B 139.8(7) . .
O2 Ni1 N3 C17B -43.3(7) . .
O1 Ni1 N3 C17B 142.3(9) . .
O5 Ni1 N3 C17B 49.3(7) . .
N5 Ni1 N3 C17B -129.8(7) . .
N1 Ni1 N3 C15 -17.1(4) . .
O2 Ni1 N3 C15 159.9(4) . .
O1 Ni1 N3 C15 -14.6(10) . .
O5 Ni1 N3 C15 -107.6(4) . .
N5 Ni1 N3 C15 73.3(4) . .
N1 Ni1 N3 C16 -129.6(5) . .
O2 Ni1 N3 C16 47.3(5) . .
O1 Ni1 N3 C16 -127.1(9) . .
O5 Ni1 N3 C16 139.9(5) . .
N5 Ni1 N3 C16 -39.2(5) . .
N1 Ni1 N3 C15B 31.0(4) . .
O2 Ni1 N3 C15B -152.0(5) . .
O1 Ni1 N3 C15B 33.6(10) . .
O5 Ni1 N3 C15B -59.5(5) . .
N5 Ni1 N3 C15B 121.4(5) . .
C13 N1 C14 C15B 174.4(6) . .
Ni1 N1 C14 C15B -15.5(7) . .
C13 N1 C14 C15 -133.4(5) . .
Ni1 N1 C14 C15 36.7(6) . .
C16B N3 C15 C14 155.9(10) . .
C17 N3 C15 C14 -83.0(9) . .
C17B N3 C15 C14 -106.7(11) . .
C16 N3 C15 C14 158.9(7) . .
C15B N3 C15 C14 -48.8(7) . .
Ni1 N3 C15 C14 42.1(7) . .
C15B C14 C15 N3 53.5(7) . .
N1 C14 C15 N3 -53.9(8) . .
N1 C14 C15B N3 44.9(9) . .
C15 C14 C15B N3 -47.8(6) . .
C16B N3 C15B C14 74.9(10) . .
C17 N3 C15B C14 -159.6(9) . .
C17B N3 C15B C14 -165.4(8) . .
C15 N3 C15B C14 51.7(7) . .
C16 N3 C15B C14 100.8(12) . .
Ni1 N3 C15B C14 -47.9(8) . .
Ni2 O3 C18 O2 -20.7(6) . .
Ni2 O3 C18 C19 159.9(3) . .
Ni1 O2 C18 O3 -23.4(6) . .
Ni1 O2 C18 C19 156.1(3) . .
Ni2 O4 C20 O5 -26.9(6) . .
Ni2 O4 C20 C21 152.6(4) . .
Ni1 O5 C20 O4 -16.7(7) . .
Ni1 O5 C20 C21 163.9(3) . .
Ni1 N5 C28 N6 105(5) . .
C29 N6 C28 N5 171(4) 1_655 .
Ni2 N7 C29 N6 -40(7) . 1_455
