#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/33/2213324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213324
loop_
_publ_author_name
'Min Zhang '
'Hui-Li Weng'
'Xing-Man Xu '
_publ_section_title
{[N,N'-Bis(4-methoxybenzyl)ethane-1,2-diyldiimino]diacetato}bis(1H-imidazole-κN³)nickel(II)
_journal_coeditor_code           GW2007
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1465
_journal_page_last               m1466
_journal_paper_doi               10.1107/S1600536807019228
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C22 H26 N2 O4) (C3 H4 N2)2]'
_chemical_formula_moiety         'C28  H34  N6  Ni  O6'
_chemical_formula_sum            'C28 H34 N6 Ni O6'
_chemical_formula_weight         609.32
_chemical_name_systematic
;
{[N,N'-Bis(4-methoxybenzyl)ethane-1,2-diyldiimino]diacetato}bis(1H-imidazole-
\kN³)nickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.7860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.0085(12)
_cell_length_b                   16.4458(8)
_cell_length_c                   15.0304(7)
_cell_measurement_reflns_used    5910
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      22.23
_cell_measurement_theta_min      2.19
_cell_volume                     6186.5(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32089
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.8230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            yelow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0755P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                3702
_reflns_number_total             6063
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gw2007.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213324
_cod_database_fobs_code          2213324
loop_
_symmetry_equiv_pos_as_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ni Ni1 0.5000 0.10079(3) 0.2500 0.04907(17) Uani d S 1
Ni Ni2 0.0000 0.10195(3) 0.2500 0.04612(16) Uani d S 1
C C1 0.2829(2) 0.5225(4) -0.0889(4) 0.155(2) Uani d . 1
H H1A 0.3089 0.5539 -0.0447 0.233 Uiso calc R 1
H H1B 0.2509 0.5540 -0.1114 0.233 Uiso calc R 1
H H1C 0.2969 0.5082 -0.1396 0.233 Uiso calc R 1
C C2 0.31324(17) 0.3988(3) -0.0113(3) 0.0860(11) Uani d . 1
C C3 0.36580(18) 0.4099(2) -0.0066(2) 0.0790(11) Uani d . 1
H H3 0.3769 0.4575 -0.0291 0.095 Uiso calc R 1
C C4 0.40335(15) 0.3491(2) 0.0324(2) 0.0672(9) Uani d . 1
H H4 0.4393 0.3573 0.0365 0.081 Uiso calc R 1
C C5 0.38738(13) 0.27787(18) 0.0644(2) 0.0598(8) Uani d . 1
C C6 0.33375(14) 0.2710(2) 0.0584(3) 0.0862(11) Uani d . 1
H H6 0.3216 0.2239 0.0802 0.103 Uiso calc R 1
C C7 0.29735(16) 0.3311(3) 0.0214(3) 0.1000(13) Uani d . 1
H H7 0.2615 0.3242 0.0194 0.120 Uiso calc R 1
C C8 0.42567(12) 0.20880(18) 0.10153(18) 0.0597(8) Uani d . 1
H H8A 0.4089 0.1584 0.0752 0.072 Uiso calc R 1
H H8B 0.4572 0.2162 0.0798 0.072 Uiso calc R 1
C C9 0.47143(11) 0.27315(17) 0.2510(2) 0.0583(8) Uani d . 1
H H9A 0.4697 0.2747 0.3146 0.070 Uiso calc R 1
H H9B 0.4538 0.3214 0.2200 0.070 Uiso calc R 1
C C10 0.39862(11) 0.18009(19) 0.2429(2) 0.0591(8) Uani d . 1
H H10A 0.3734 0.1457 0.1996 0.071 Uiso calc R 1
H H10B 0.3803 0.2298 0.2507 0.071 Uiso calc R 1
C C11 0.41722(13) 0.13687(18) 0.3352(2) 0.0581(8) Uani d . 1
C C12 0.45091(12) -0.01497(17) 0.0942(2) 0.0560(7) Uani d . 1
H H12 0.4784 -0.0025 0.0678 0.067 Uiso calc R 1
C C13 0.40154(12) -0.01913(18) 0.1862(2) 0.0610(8) Uani d . 1
H H13 0.3882 -0.0099 0.2368 0.073 Uiso calc R 1
C C14 0.37888(12) -0.06757(18) 0.1135(2) 0.0640(8) Uani d . 1
H H14 0.3475 -0.0973 0.1046 0.077 Uiso calc R 1
C C15 0.22844(16) 0.5147(3) 0.1376(3) 0.1124(15) Uani d . 1
H H15A 0.2134 0.5098 0.0720 0.169 Uiso calc R 1
H H15B 0.2605 0.5466 0.1500 0.169 Uiso calc R 1
H H15C 0.2031 0.5407 0.1643 0.169 Uiso calc R 1
C C16 0.19981(13) 0.3832(2) 0.1743(2) 0.0651(8) Uani d . 1
C C17 0.21318(14) 0.3097(2) 0.2153(3) 0.0817(10) Uani d . 1
H H17 0.2490 0.2983 0.2432 0.098 Uiso calc R 1
C C18 0.17544(14) 0.2520(2) 0.2169(2) 0.0779(10) Uani d . 1
H H18 0.1860 0.2023 0.2456 0.093 Uiso calc R 1
C C19 0.12143(13) 0.2667(2) 0.1761(2) 0.0626(8) Uani d . 1
C C20 0.10852(13) 0.3416(2) 0.1336(2) 0.0676(9) Uani d . 1
H H20 0.0728 0.3537 0.1056 0.081 Uiso calc R 1
C C21 0.14668(13) 0.3984(2) 0.1317(2) 0.0663(9) Uani d . 1
H H21 0.1367 0.4476 0.1014 0.080 Uiso calc R 1
C C22 0.07984(13) 0.2025(2) 0.1762(2) 0.0726(10) Uani d . 1
H H22A 0.0508 0.2092 0.1204 0.087 Uiso calc R 1
H H22B 0.0957 0.1497 0.1725 0.087 Uiso calc R 1
C C23 0.02729(13) 0.2751(2) 0.2646(4) 0.1069(15) Uani d . 1
H H23A 0.0375 0.2905 0.3293 0.128 Uiso calc R 1
H H23B 0.0398 0.3178 0.2311 0.128 Uiso calc R 1
C C24 0.09759(13) 0.1905(2) 0.3427(2) 0.0658(9) Uani d . 1
H H24A 0.1120 0.2431 0.3658 0.079 Uiso calc R 1
H H24B 0.1265 0.1584 0.3316 0.079 Uiso calc R 1
C C25 0.07634(13) 0.14823(19) 0.4161(2) 0.0604(8) Uani d . 1
C C26 0.04579(11) -0.02164(17) 0.1444(2) 0.0533(7) Uani d . 1
H H26 0.0163 -0.0136 0.0938 0.064 Uiso calc R 1
C C27 0.10030(11) -0.01518(18) 0.2785(2) 0.0561(7) Uani d . 1
H H27 0.1159 -0.0013 0.3399 0.067 Uiso calc R 1
C C28 0.12124(12) -0.06669(18) 0.2295(2) 0.0601(8) Uani d . 1
H H28 0.1535 -0.0944 0.2497 0.072 Uiso calc R 1
N N1 0.44324(9) 0.19975(13) 0.20487(15) 0.0508(6) Uani d . 1
N N2 0.44751(9) 0.01446(13) 0.17336(15) 0.0517(6) Uani d . 1
N N3 0.41088(10) -0.06439(15) 0.05610(16) 0.0593(6) Uani d . 1
H H3A 0.4061 -0.0898 0.0045 0.071 Uiso calc R 1
N N4 0.05679(9) 0.20153(13) 0.25613(15) 0.0505(6) Uani d . 1
N N5 0.05215(9) 0.01459(13) 0.22495(15) 0.0490(6) Uani d . 1
N N6 0.08600(9) -0.07072(14) 0.14354(17) 0.0569(6) Uani d . 1
H H6A 0.0893 -0.0996 0.0977 0.068 Uiso calc R 1
O O1 0.27187(13) 0.4561(2) -0.0492(2) 0.1275(11) Uani d . 1
O O2 0.46337(8) 0.10519(11) 0.35580(13) 0.0569(5) Uani d . 1
O O3 0.38539(9) 0.13307(15) 0.38345(16) 0.0792(7) Uani d . 1
O O4 0.24078(9) 0.43522(16) 0.17734(18) 0.0875(7) Uani d . 1
O O5 0.10359(11) 0.15488(16) 0.49770(15) 0.0990(9) Uani d . 1
O O6 0.03467(7) 0.10799(11) 0.39031(12) 0.0526(5) Uani d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Ni1 O2 . 2_655 175.98(11) yes
O2 Ni1 N2 . . 94.55(8) yes
O2 Ni1 N2 2_655 . 88.19(8) yes
O2 Ni1 N2 . 2_655 88.19(8) yes
O2 Ni1 N2 2_655 2_655 94.55(8) yes
N2 Ni1 N2 . 2_655 94.21(12) yes
O2 Ni1 N1 . 2_655 98.60(8) yes
O2 Ni1 N1 2_655 2_655 78.35(8) yes
N2 Ni1 N1 . 2_655 165.24(8) yes
N2 Ni1 N1 2_655 2_655 92.88(8) yes
O2 Ni1 N1 . . 78.35(8) yes
O2 Ni1 N1 2_655 . 98.60(8) yes
N2 Ni1 N1 . . 92.88(8) yes
N2 Ni1 N1 2_655 . 165.24(8) yes
N1 Ni1 N1 2_655 . 83.29(12) yes
O6 Ni2 O6 . 2 174.46(10) yes
O6 Ni2 N5 . . 95.36(8) yes
O6 Ni2 N5 2 . 88.47(8) yes
O6 Ni2 N5 . 2 88.47(8) yes
O6 Ni2 N5 2 2 95.36(8) yes
N5 Ni2 N5 . 2 92.59(12) yes
O6 Ni2 N4 . 2 96.28(8) yes
O6 Ni2 N4 2 2 79.53(8) yes
N5 Ni2 N4 . 2 167.05(8) yes
N5 Ni2 N4 2 2 93.36(8) yes
O6 Ni2 N4 . . 79.53(8) yes
O6 Ni2 N4 2 . 96.28(8) yes
N5 Ni2 N4 . . 93.36(8) yes
N5 Ni2 N4 2 . 167.05(8) yes
N4 Ni2 N4 2 . 83.22(12) yes
O1 C1 H1A . . 109.5 ?
O1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C7 C2 C3 . . 120.1(4) ?
C7 C2 O1 . . 115.1(4) ?
C3 C2 O1 . . 124.7(4) ?
C2 C3 C4 . . 120.0(3) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.6(3) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 116.4(3) ?
C4 C5 C8 . . 122.6(3) ?
C6 C5 C8 . . 121.0(3) ?
C7 C6 C5 . . 122.7(3) ?
C7 C6 H6 . . 118.6 ?
C5 C6 H6 . . 118.6 ?
C2 C7 C6 . . 120.1(4) ?
C2 C7 H7 . . 119.9 ?
C6 C7 H7 . . 119.9 ?
N1 C8 C5 . . 116.1(2) ?
N1 C8 H8A . . 108.3 ?
C5 C8 H8A . . 108.3 ?
N1 C8 H8B . . 108.3 ?
C5 C8 H8B . . 108.3 ?
H8A C8 H8B . . 107.4 ?
N1 C9 C9 . 2_655 111.00(19) ?
N1 C9 H9A . . 109.4 ?
C9 C9 H9A 2_655 . 109.4 ?
N1 C9 H9B . . 109.4 ?
C9 C9 H9B 2_655 . 109.4 ?
H9A C9 H9B . . 108.0 ?
N1 C10 C11 . . 111.8(2) ?
N1 C10 H10A . . 109.3 ?
C11 C10 H10A . . 109.3 ?
N1 C10 H10B . . 109.3 ?
C11 C10 H10B . . 109.3 ?
H10A C10 H10B . . 107.9 ?
O3 C11 O2 . . 125.1(3) ?
O3 C11 C10 . . 117.4(3) ?
O2 C11 C10 . . 117.5(3) ?
N2 C12 N3 . . 112.4(3) ?
N2 C12 H12 . . 123.8 ?
N3 C12 H12 . . 123.8 ?
C14 C13 N2 . . 109.1(3) ?
C14 C13 H13 . . 125.4 ?
N2 C13 H13 . . 125.4 ?
C13 C14 N3 . . 106.5(3) ?
C13 C14 H14 . . 126.7 ?
N3 C14 H14 . . 126.7 ?
O4 C15 H15A . . 109.5 ?
O4 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
O4 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
O4 C16 C17 . . 116.3(3) ?
O4 C16 C21 . . 125.4(3) ?
C17 C16 C21 . . 118.2(3) ?
C16 C17 C18 . . 121.9(3) ?
C16 C17 H17 . . 119.1 ?
C18 C17 H17 . . 119.1 ?
C17 C18 C19 . . 120.9(3) ?
C17 C18 H18 . . 119.5 ?
C19 C18 H18 . . 119.5 ?
C20 C19 C18 . . 116.5(3) ?
C20 C19 C22 . . 122.5(3) ?
C18 C19 C22 . . 121.0(3) ?
C21 C20 C19 . . 122.0(3) ?
C21 C20 H20 . . 119.0 ?
C19 C20 H20 . . 119.0 ?
C20 C21 C16 . . 120.5(3) ?
C20 C21 H21 . . 119.7 ?
C16 C21 H21 . . 119.7 ?
N4 C22 C19 . . 117.1(3) ?
N4 C22 H22A . . 108.0 ?
C19 C22 H22A . . 108.0 ?
N4 C22 H22B . . 108.0 ?
C19 C22 H22B . . 108.0 ?
H22A C22 H22B . . 107.3 ?
C23 C23 N4 2 . 119.9(2) ?
C23 C23 H23A 2 . 107.4 ?
N4 C23 H23A . . 107.4 ?
C23 C23 H23B 2 . 107.4 ?
N4 C23 H23B . . 107.4 ?
H23A C23 H23B . . 106.9 ?
N4 C24 C25 . . 112.6(2) ?
N4 C24 H24A . . 109.1 ?
C25 C24 H24A . . 109.1 ?
N4 C24 H24B . . 109.1 ?
C25 C24 H24B . . 109.1 ?
H24A C24 H24B . . 107.8 ?
O6 C25 O5 . . 124.9(3) ?
O6 C25 C24 . . 118.3(3) ?
O5 C25 C24 . . 116.8(3) ?
N5 C26 N6 . . 112.5(3) ?
N5 C26 H26 . . 123.8 ?
N6 C26 H26 . . 123.8 ?
C28 C27 N5 . . 110.2(3) ?
C28 C27 H27 . . 124.9 ?
N5 C27 H27 . . 124.9 ?
C27 C28 N6 . . 106.5(3) ?
C27 C28 H28 . . 126.8 ?
N6 C28 H28 . . 126.8 ?
C10 N1 C9 . . 110.0(2) ?
C10 N1 C8 . . 112.0(2) ?
C9 N1 C8 . . 112.0(2) ?
C10 N1 Ni1 . . 104.82(16) ?
C9 N1 Ni1 . . 104.82(15) ?
C8 N1 Ni1 . . 112.69(17) ?
C12 N2 C13 . . 104.7(2) ?
C12 N2 Ni1 . . 123.88(19) ?
C13 N2 Ni1 . . 131.2(2) ?
C12 N3 C14 . . 107.2(3) ?
C12 N3 H3A . . 126.4 ?
C14 N3 H3A . . 126.4 ?
C24 N4 C23 . . 107.5(3) ?
C24 N4 C22 . . 111.7(2) ?
C23 N4 C22 . . 113.6(3) ?
C24 N4 Ni2 . . 105.34(16) ?
C23 N4 Ni2 . . 105.03(17) ?
C22 N4 Ni2 . . 113.02(18) ?
C26 N5 C27 . . 104.0(2) ?
C26 N5 Ni2 . . 123.60(19) ?
C27 N5 Ni2 . . 132.23(19) ?
C26 N6 C28 . . 106.8(2) ?
C26 N6 H6A . . 126.6 ?
C28 N6 H6A . . 126.6 ?
C1 O1 C2 . . 119.8(4) ?
C11 O2 Ni1 . . 115.53(18) ?
C16 O4 C15 . . 118.3(3) ?
C25 O6 Ni2 . . 116.68(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O2 . 2.0655(18) yes
Ni1 O2 2_655 2.0655(18) yes
Ni1 N2 . 2.086(2) yes
Ni1 N2 2_655 2.086(2) yes
Ni1 N1 2_655 2.178(2) yes
Ni1 N1 . 2.178(2) yes
Ni2 O6 . 2.0581(18) ?
Ni2 O6 2 2.0581(18) ?
Ni2 N5 . 2.079(2) ?
Ni2 N5 2 2.079(2) ?
Ni2 N4 2 2.190(2) ?
Ni2 N4 . 2.190(2) ?
C1 O1 . 1.313(5) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C7 . 1.328(5) ?
C2 C3 . 1.362(5) ?
C2 O1 . 1.427(4) ?
C3 C4 . 1.409(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.372(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.378(4) ?
C5 C8 . 1.514(4) ?
C6 C7 . 1.377(5) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 N1 . 1.503(3) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 N1 . 1.483(3) ?
C9 C9 2_655 1.495(6) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 N1 . 1.462(3) ?
C10 C11 . 1.516(4) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 O3 . 1.242(3) ?
C11 O2 . 1.267(3) ?
C12 N2 . 1.310(3) ?
C12 N3 . 1.322(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.351(4) ?
C13 N2 . 1.377(3) ?
C13 H13 . 0.9300 ?
C14 N3 . 1.353(4) ?
C14 H14 . 0.9300 ?
C15 O4 . 1.436(5) ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 O4 . 1.358(4) ?
C16 C17 . 1.358(5) ?
C16 C21 . 1.379(4) ?
C17 C18 . 1.370(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.393(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.387(4) ?
C19 C22 . 1.511(4) ?
C20 C21 . 1.369(4) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 N4 . 1.482(3) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C23 2 1.367(7) ?
C23 N4 . 1.456(4) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 N4 . 1.449(3) ?
C24 C25 . 1.529(4) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 O6 . 1.239(3) ?
C25 O5 . 1.243(4) ?
C26 N5 . 1.319(3) ?
C26 N6 . 1.324(3) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.332(4) ?
C27 N5 . 1.381(3) ?
C27 H27 . 0.9300 ?
C28 N6 . 1.367(4) ?
C28 H28 . 0.9300 ?
N3 H3A . 0.8600 ?
N6 H6A . 0.8600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H3A O3 6 0.86 1.89 2.741(3) 170.0
N6 H6A O5 6 0.86 1.88 2.734(3) 173.2
C12 H12 O2 2_655 0.93 2.41 2.920(3) 114.5
C26 H26 O6 2 0.93 2.45 2.933(3) 112.6
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_site_symmetry_1
_geom_torsion
C7 C2 C3 C4 . 0.5(6)
O1 C2 C3 C4 . -180.0(3)
C2 C3 C4 C5 . 1.2(5)
C3 C4 C5 C6 . -1.8(4)
C3 C4 C5 C8 . 176.2(3)
C4 C5 C6 C7 . 0.8(5)
C8 C5 C6 C7 . -177.2(4)
C3 C2 C7 C6 . -1.4(7)
O1 C2 C7 C6 . 179.0(4)
C5 C6 C7 C2 . 0.7(7)
C4 C5 C8 N1 . 103.3(3)
C6 C5 C8 N1 . -78.8(4)
N1 C10 C11 O3 . 164.5(3)
N1 C10 C11 O2 . -17.7(4)
N2 C13 C14 N3 . 0.4(3)
O4 C16 C17 C18 . 180.0(3)
C21 C16 C17 C18 . -1.4(5)
C16 C17 C18 C19 . 0.0(6)
C17 C18 C19 C20 . 0.7(5)
C17 C18 C19 C22 . 178.8(3)
C18 C19 C20 C21 . 0.0(5)
C22 C19 C20 C21 . -178.1(3)
C19 C20 C21 C16 . -1.4(5)
O4 C16 C21 C20 . -179.4(3)
C17 C16 C21 C20 . 2.1(5)
C20 C19 C22 N4 . -92.9(4)
C18 C19 C22 N4 . 89.1(4)
N4 C24 C25 O6 . 20.6(4)
N4 C24 C25 O5 . -161.8(3)
N5 C27 C28 N6 . -0.5(3)
C11 C10 N1 C9 . -79.0(3)
C11 C10 N1 C8 . 155.8(2)
C11 C10 N1 Ni1 . 33.2(3)
C9 C9 N1 C10 2_655 153.4(3)
C9 C9 N1 C8 2_655 -81.3(3)
C9 C9 N1 Ni1 2_655 41.2(3)
C5 C8 N1 C10 . 63.8(3)
C5 C8 N1 C9 . -60.3(3)
C5 C8 N1 Ni1 . -178.27(19)
O2 Ni1 N1 C10 . -29.67(17)
O2 Ni1 N1 C10 2_655 152.99(17)
N2 Ni1 N1 C10 . 64.39(17)
N2 Ni1 N1 C10 2_655 -54.3(4)
N1 Ni1 N1 C10 2_655 -129.9(2)
O2 Ni1 N1 C9 . 86.13(17)
O2 Ni1 N1 C9 2_655 -91.21(17)
N2 Ni1 N1 C9 . -179.81(17)
N2 Ni1 N1 C9 2_655 61.5(4)
N1 Ni1 N1 C9 2_655 -14.12(13)
O2 Ni1 N1 C8 . -151.77(19)
O2 Ni1 N1 C8 2_655 30.89(19)
N2 Ni1 N1 C8 . -57.71(19)
N2 Ni1 N1 C8 2_655 -176.4(3)
N1 Ni1 N1 C8 2_655 108.0(2)
N3 C12 N2 C13 . 0.0(3)
N3 C12 N2 Ni1 . -175.51(18)
C14 C13 N2 C12 . -0.2(3)
C14 C13 N2 Ni1 . 174.80(19)
O2 Ni1 N2 C12 . -179.4(2)
O2 Ni1 N2 C12 2_655 3.5(2)
N2 Ni1 N2 C12 2_655 -90.9(2)
N1 Ni1 N2 C12 2_655 27.6(5)
N1 Ni1 N2 C12 . 102.0(2)
O2 Ni1 N2 C13 . 6.4(2)
O2 Ni1 N2 C13 2_655 -170.7(2)
N2 Ni1 N2 C13 2_655 94.9(2)
N1 Ni1 N2 C13 2_655 -146.6(3)
N1 Ni1 N2 C13 . -72.1(2)
N2 C12 N3 C14 . 0.3(3)
C13 C14 N3 C12 . -0.4(3)
C25 C24 N4 C23 . 83.2(3)
C25 C24 N4 C22 . -151.5(3)
C25 C24 N4 Ni2 . -28.4(3)
C23 C23 N4 C24 2 -134.6(6)
C23 C23 N4 C22 2 101.2(6)
C23 C23 N4 Ni2 2 -22.8(7)
C19 C22 N4 C24 . -58.7(4)
C19 C22 N4 C23 . 63.2(4)
C19 C22 N4 Ni2 . -177.3(2)
O6 Ni2 N4 C24 . 22.63(18)
O6 Ni2 N4 C24 2 -161.04(18)
N5 Ni2 N4 C24 . -72.21(19)
N5 Ni2 N4 C24 2 45.0(5)
N4 Ni2 N4 C24 2 120.3(2)
O6 Ni2 N4 C23 . -90.7(3)
O6 Ni2 N4 C23 2 85.6(3)
N5 Ni2 N4 C23 . 174.4(3)
N5 Ni2 N4 C23 2 -68.4(5)
N4 Ni2 N4 C23 2 7.0(2)
O6 Ni2 N4 C22 . 144.9(2)
O6 Ni2 N4 C22 2 -38.8(2)
N5 Ni2 N4 C22 . 50.0(2)
N5 Ni2 N4 C22 2 167.3(3)
N4 Ni2 N4 C22 2 -117.4(2)
N6 C26 N5 C27 . -0.4(3)
N6 C26 N5 Ni2 . 175.61(17)
C28 C27 N5 C26 . 0.5(3)
C28 C27 N5 Ni2 . -174.97(19)
O6 Ni2 N5 C26 . 172.1(2)
O6 Ni2 N5 C26 2 -11.9(2)
N5 Ni2 N5 C26 2 83.4(2)
N4 Ni2 N5 C26 2 -33.9(5)
N4 Ni2 N5 C26 . -108.1(2)
O6 Ni2 N5 C27 . -13.1(2)
O6 Ni2 N5 C27 2 162.8(2)
N5 Ni2 N5 C27 2 -101.9(2)
N4 Ni2 N5 C27 2 140.8(3)
N4 Ni2 N5 C27 . 66.6(2)
N5 C26 N6 C28 . 0.1(3)
C27 C28 N6 C26 . 0.2(3)
C7 C2 O1 C1 . -175.5(5)
C3 C2 O1 C1 . 4.9(7)
O3 C11 O2 Ni1 . 167.4(3)
C10 C11 O2 Ni1 . -10.2(3)
O2 Ni1 O2 C11 2_655 63.9(2)
N2 Ni1 O2 C11 . -68.9(2)
N2 Ni1 O2 C11 2_655 -163.0(2)
N1 Ni1 O2 C11 2_655 104.3(2)
N1 Ni1 O2 C11 . 23.1(2)
C17 C16 O4 C15 . -177.9(3)
C21 C16 O4 C15 . 3.5(5)
O5 C25 O6 Ni2 . -176.4(3)
C24 C25 O6 Ni2 . 1.0(4)
O6 Ni2 O6 C25 2 -54.9(2)
N5 Ni2 O6 C25 . 78.7(2)
N5 Ni2 O6 C25 2 171.2(2)
N4 Ni2 O6 C25 2 -95.6(2)
N4 Ni2 O6 C25 . -13.7(2)
