#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/28/2202824.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_2202824
loop_
_publ_author_name
'Jin-Cai Wu'
'Ning Tang'
'Kai-Bei Yu'
_publ_section_title
{N,N'-Bis[3-methoxymethyl-5-methylsalicylidene]-(R,R)-1,2-diphenylenediamino}nickel(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m977
_journal_page_last               m979
_journal_paper_doi               10.1107/S1600536803021949
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (C34 H34 N2 O4)]'
_chemical_formula_moiety         'C34 H34 N2 Ni O4'
_chemical_formula_sum            'C34 H34 N2 Ni O4'
_chemical_formula_weight         593.34
_chemical_melting_point          512
_chemical_name_common
;
{N,N'-Bis[3-methoxymethyl-5-methylsalicylidene]-(R,R)-1,2-
diphenylenediamino}nickel(II)
;
_chemical_name_systematic
;
6,6'-bis(methoxymethyl)-4,4'-dimethyl-2,2'-[1,2-diphenyl-1,2-
ethanediylbis(nitrilomethylidyne)]diphenol
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.101(3)
_cell_length_b                   13.7600(10)
_cell_length_c                   8.9890(10)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.18
_cell_measurement_theta_min      2.98
_cell_volume                     2927.5(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Siemens, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7965
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        2.53
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXTL; Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.272
_refine_ls_abs_structure_details 'Flack (1983), 3473 Friedel pairs'
_refine_ls_abs_structure_Flack   0.038(15)
_refine_ls_extinction_coef       0.00045(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7242
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0432
_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)+(0.0454P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                5073
_reflns_number_total             7242
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6309.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_cell_volume        2927.3(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2202824
_cod_database_fobs_code          2202824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 0.5000 0.40797(4) 0.0000 0.03748(17) Uani d S 1 . . Ni
O1 0.45311(12) 0.5061(2) 0.0383(3) 0.0456(8) Uani d . 1 . . O
O2 0.34447(15) 0.7422(3) 0.0063(4) 0.0870(11) Uani d . 1 . . O
N1 0.45378(14) 0.3093(2) 0.0494(4) 0.0368(8) Uani d . 1 . . N
C1 0.46305(15) 0.1038(3) 0.2184(4) 0.0514(9) Uani d . 1 . . C
H1 0.4874 0.1458 0.2803 0.062 Uiso calc R 1 . . H
C2 0.44399(17) 0.0202(3) 0.2791(5) 0.0664(11) Uani d . 1 . . C
H2 0.4555 0.0065 0.3816 0.080 Uiso calc R 1 . . H
C3 0.4082(2) -0.0425(3) 0.1883(6) 0.0794(15) Uani d . 1 . . C
H3 0.3964 -0.0996 0.2282 0.095 Uiso calc R 1 . . H
C4 0.3902(2) -0.0204(3) 0.0403(6) 0.0828(16) Uani d . 1 . . C
H4 0.3648 -0.0615 -0.0202 0.099 Uiso calc R 1 . . H
C5 0.40903(17) 0.0623(3) -0.0224(5) 0.0613(10) Uani d . 1 . . C
H5 0.3967 0.0758 -0.1247 0.074 Uiso calc R 1 . . H
C6 0.44610(15) 0.1247(3) 0.0665(4) 0.0386(9) Uani d . 1 . . C
C7 0.46794(12) 0.2120(2) -0.0077(4) 0.0369(7) Uani d . 1 . . C
H7 0.4516 0.2093 -0.1161 0.044 Uiso calc R 1 . . H
C8 0.41316(18) 0.3195(3) 0.1206(5) 0.0414(10) Uani d . 1 . . C
H8 0.3975 0.2630 0.1516 0.050 Uiso calc R 1 . . H
C9 0.38984(13) 0.4082(4) 0.1567(4) 0.0403(8) Uani d . 1 . . C
C10 0.34386(15) 0.4051(4) 0.2335(4) 0.0480(9) Uani d . 1 . . C
H10 0.3337 0.3465 0.2723 0.058 Uiso calc R 1 . . H
C11 0.31377(19) 0.4888(4) 0.2514(5) 0.0591(13) Uani d . 1 . . C
C12 0.32882(18) 0.5761(3) 0.1846(4) 0.0513(11) Uani d . 1 . . C
H12 0.3074 0.6317 0.1903 0.062 Uiso calc R 1 . . H
C13 0.37405(17) 0.5810(3) 0.1117(4) 0.0454(11) Uani d . 1 . . C
C14 0.4080(2) 0.4975(3) 0.0995(5) 0.0440(11) Uani d . 1 . . C
C15 0.2654(2) 0.4865(4) 0.3362(5) 0.0890(18) Uani d . 1 . . C
H15A 0.2533 0.4205 0.3444 0.107 Uiso calc R 1 . . H
H15B 0.2345 0.5243 0.2825 0.107 Uiso calc R 1 . . H
H15C 0.2775 0.5131 0.4358 0.107 Uiso calc R 1 . . H
C16 0.38927(19) 0.6745(3) 0.0398(6) 0.0647(14) Uani d . 1 . . C
H16A 0.4205 0.7050 0.1076 0.078 Uiso calc R 1 . . H
H16B 0.4022 0.6587 -0.0532 0.078 Uiso calc R 1 . . H
C17 0.3089(2) 0.7157(5) -0.1304(5) 0.111(2) Uani d . 1 . . C
H17A 0.3312 0.7043 -0.2065 0.133 Uiso calc R 1 . . H
H17B 0.2825 0.7672 -0.1627 0.133 Uiso calc R 1 . . H
H17C 0.2887 0.6576 -0.1151 0.133 Uiso calc R 1 . . H
Ni2 0.5000 0.41741(3) 0.5000 0.03721(16) Uani d S 1 . . Ni
O3 0.54490(12) 0.31790(19) 0.4459(3) 0.0431(7) Uani d . 1 . . O
O4 0.65755(12) 0.0900(2) 0.4908(3) 0.0605(8) Uani d . 1 . . O
N2 0.53612(15) 0.5161(2) 0.4160(4) 0.0395(8) Uani d . 1 . . N
C18 0.60015(18) 0.7104(3) 0.5019(5) 0.0682(12) Uani d . 1 . . C
H18 0.6137 0.6622 0.5720 0.082 Uiso calc R 1 . . H
C19 0.6321(2) 0.7909(4) 0.4920(5) 0.0908(17) Uani d . 1 . . C
H19 0.6669 0.7972 0.5565 0.109 Uiso calc R 1 . . H
C20 0.6141(2) 0.8622(4) 0.3898(8) 0.094(2) Uani d . 1 . . C
H20 0.6362 0.9171 0.3846 0.113 Uiso calc R 1 . . H
C21 0.5637(2) 0.8521(4) 0.2960(8) 0.110(2) Uani d . 1 . . C
H21 0.5513 0.8997 0.2239 0.132 Uiso calc R 1 . . H
C22 0.53021(18) 0.7710(3) 0.3063(6) 0.0791(14) Uani d . 1 . . C
H22 0.4953 0.7658 0.2420 0.095 Uiso calc R 1 . . H
C23 0.54741(17) 0.6992(3) 0.4083(4) 0.0452(10) Uani d . 1 . . C
C24 0.51040(14) 0.6139(2) 0.4254(4) 0.0396(7) Uani d . 1 . . C
H24 0.4771 0.6179 0.3440 0.047 Uiso calc R 1 . . H
C25 0.57540(17) 0.5054(3) 0.3381(5) 0.0433(10) Uani d . 1 . . C
H25 0.5855 0.5600 0.2882 0.052 Uiso calc R 1 . . H
C26 0.60486(14) 0.4167(4) 0.3217(4) 0.0420(8) Uani d . 1 . . C
C27 0.65167(15) 0.4172(4) 0.2493(4) 0.0503(9) Uani d . 1 . . C
H27 0.6599 0.4747 0.2036 0.060 Uiso calc R 1 . . H
C28 0.68538(18) 0.3404(3) 0.2416(4) 0.0482(10) Uani d . 1 . . C
C29 0.67137(17) 0.2567(3) 0.3101(4) 0.0504(11) Uani d . 1 . . C
H29 0.6939 0.2022 0.3067 0.060 Uiso calc R 1 . . H
C30 0.62604(17) 0.2480(3) 0.3836(4) 0.0466(11) Uani d . 1 . . C
C31 0.59050(18) 0.3294(3) 0.3862(4) 0.0368(10) Uani d . 1 . . C
C32 0.73431(18) 0.3447(4) 0.1594(5) 0.0704(15) Uani d . 1 . . C
H32A 0.7260 0.3902 0.0773 0.085 Uiso calc R 1 . . H
H32B 0.7404 0.2815 0.1202 0.085 Uiso calc R 1 . . H
H32C 0.7677 0.3651 0.2283 0.085 Uiso calc R 1 . . H
C33 0.61270(18) 0.1560(3) 0.4595(5) 0.0552(12) Uani d . 1 . . C
H33A 0.6010 0.1727 0.5538 0.066 Uiso calc R 1 . . H
H33B 0.5810 0.1243 0.3951 0.066 Uiso calc R 1 . . H
C34 0.69603(19) 0.1142(4) 0.6225(5) 0.0797(15) Uani d . 1 . . C
H34A 0.7100 0.1788 0.6131 0.096 Uiso calc R 1 . . H
H34B 0.7270 0.0691 0.6368 0.096 Uiso calc R 1 . . H
H34C 0.6775 0.1113 0.7081 0.096 Uiso calc R 1 . . H
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
O1 Ni1 O1 2_655 . 85.22(18) y
O1 Ni1 N1 2_655 . 177.07(17) no
O1 Ni1 N1 . . 94.26(11) y
O1 Ni1 N1 2_655 2_655 94.26(11) no
O1 Ni1 N1 . 2_655 177.07(17) y
N1 Ni1 N1 . 2_655 86.4(2) y
C14 O1 Ni1 . . 126.9(3) ?
C17 O2 C16 . . 109.3(4) ?
C8 N1 C7 . . 121.2(3) ?
C8 N1 Ni1 . . 126.2(3) ?
C7 N1 Ni1 . . 112.6(2) ?
C6 C1 C2 . . 120.3(4) ?
C3 C2 C1 . . 120.2(4) ?
C4 C3 C2 . . 119.4(4) ?
C3 C4 C5 . . 121.1(4) ?
C6 C5 C4 . . 120.1(4) ?
C1 C6 C5 . . 118.7(4) ?
C1 C6 C7 . . 122.6(3) ?
C5 C6 C7 . . 118.6(3) ?
N1 C7 C6 . . 115.9(3) ?
N1 C7 C7 . 2_655 105.2(2) ?
C6 C7 C7 . 2_655 113.0(2) ?
N1 C8 C9 . . 126.2(4) ?
C8 C9 C10 . . 118.1(5) ?
C8 C9 C14 . . 119.9(3) ?
C10 C9 C14 . . 121.5(4) ?
C11 C10 C9 . . 120.5(5) ?
C10 C11 C12 . . 118.2(4) ?
C10 C11 C15 . . 120.8(5) ?
C12 C11 C15 . . 121.0(4) ?
C13 C12 C11 . . 122.1(4) ?
C12 C13 C14 . . 121.0(4) ?
C12 C13 C16 . . 121.5(4) ?
C14 C13 C16 . . 117.6(4) ?
O1 C14 C13 . . 119.5(4) ?
O1 C14 C9 . . 124.1(4) ?
C13 C14 C9 . . 116.4(4) ?
O2 C16 C13 . . 114.4(4) ?
N2 Ni2 N2 . 2_656 85.5(2) y
N2 Ni2 O3 . . 95.25(11) y
N2 Ni2 O3 2_656 . 170.48(15) no
N2 Ni2 O3 . 2_656 170.48(15) y
N2 Ni2 O3 2_656 2_656 95.25(11) no
O3 Ni2 O3 . 2_656 85.58(18) y
C31 O3 Ni2 . . 125.9(3) ?
C33 O4 C34 . . 112.3(3) ?
C25 N2 C24 . . 119.3(3) ?
C25 N2 Ni2 . . 126.1(3) ?
C24 N2 Ni2 . . 114.0(2) ?
C19 C18 C23 . . 120.8(4) ?
C20 C19 C18 . . 121.4(5) ?
C21 C20 C19 . . 118.9(5) ?
C20 C21 C22 . . 120.4(5) ?
C23 C22 C21 . . 121.4(5) ?
C22 C23 C18 . . 117.1(4) ?
C22 C23 C24 . . 121.8(4) ?
C18 C23 C24 . . 121.1(4) ?
N2 C24 C23 . . 116.1(3) ?
N2 C24 C24 . 2_656 105.1(2) ?
C23 C24 C24 . 2_656 113.1(3) ?
N2 C25 C26 . . 125.6(4) ?
C27 C26 C31 . . 118.5(5) ?
C27 C26 C25 . . 120.0(5) ?
C31 C26 C25 . . 121.3(3) ?
C28 C27 C26 . . 124.5(5) ?
C27 C28 C29 . . 115.7(4) ?
C27 C28 C32 . . 122.1(4) ?
C29 C28 C32 . . 122.2(4) ?
C28 C29 C30 . . 124.6(4) ?
C29 C30 C31 . . 118.4(4) ?
C29 C30 C33 . . 123.0(4) ?
C31 C30 C33 . . 118.6(4) ?
O3 C31 C26 . . 124.0(4) ?
O3 C31 C30 . . 117.7(4) ?
C26 C31 C30 . . 118.2(4) ?
O4 C33 C30 . . 114.5(4) ?
H1 C1 C6 . . 119.88 ?
H1 C1 C2 . . 119.88 ?
H2 C2 C3 . . 119.84 ?
H2 C2 C1 . . 119.90 ?
H3 C3 C4 . . 120.26 ?
H3 C3 C2 . . 120.30 ?
H4 C4 C3 . . 119.45 ?
H4 C4 C5 . . 119.48 ?
H5 C5 C6 . . 119.96 ?
H5 C5 C4 . . 119.91 ?
H7 C7 N1 . . 107.46 ?
H7 C7 C6 . . 107.43 ?
H7 C7 C7 . 2_655 107.48 ?
H8 C8 N1 . . 116.89 ?
H8 C8 C9 . . 116.99 ?
N1 C8 C9 . . 126.12 ?
H10 C10 C11 . . 119.77 ?
H10 C10 C9 . . 119.74 ?
H12 C12 C13 . . 118.96 ?
H12 C12 C11 . . 118.94 ?
H15c C15 H15b . . 109.42 ?
H15c C15 H15a . . 109.39 ?
H15c C15 C11 . . 109.59 ?
H15b C15 H15a . . 109.43 ?
H15b C15 C11 . . 109.54 ?
H15a C15 C11 . . 109.46 ?
H16a C16 H16b . . 107.52 ?
H16a C16 O2 . . 108.63 ?
H16a C16 C13 . . 108.71 ?
H16b C16 O2 . . 108.68 ?
H16b C16 C13 . . 108.67 ?
H17a C17 H17c . . 109.49 ?
H17a C17 H17b . . 109.49 ?
H17a C17 O2 . . 109.52 ?
H17c C17 H17b . . 109.46 ?
H17c C17 O2 . . 109.44 ?
H17b C17 O2 . . 109.43 ?
H18 C18 C19 . . 119.57 ?
H18 C18 C23 . . 119.57 ?
H19 C19 C20 . . 119.35 ?
H19 C19 C18 . . 119.35 ?
H20 C20 C21 . . 120.58 ?
H20 C20 C19 . . 120.50 ?
H21 C21 C20 . . 119.74 ?
H21 C21 C22 . . 119.82 ?
H22 C22 C23 . . 119.28 ?
H22 C22 C21 . . 119.29 ?
H24 C24 N2 . . 107.40 ?
H24 C24 C23 . . 107.37 ?
H24 C24 C24 . . 107.41 ?
H25 C25 N2 . . 117.11 ?
H25 C25 C26 . . 117.27 ?
H27 C27 C28 . . 117.73 ?
H27 C27 C26 . . 117.75 ?
H29 C29 C28 . . 117.76 ?
H29 C29 C30 . . 117.66 ?
H32a C32 H32b . . 109.45 ?
H32a C32 H32c . . 109.47 ?
H32a C32 C28 . . 109.49 ?
H32b C32 H32c . . 109.51 ?
H32b C32 C28 . . 109.42 ?
H32c C32 C28 . . 109.48 ?
H33a C33 H33b . . 107.56 ?
H33a C33 O4 . . 108.60 ?
H33a C33 C30 . . 108.65 ?
H33b C33 O4 . . 108.64 ?
H33b C33 C30 . . 108.65 ?
H34a C34 H34b . . 109.48 ?
H34a C34 H34c . . 109.44 ?
H34a C34 O4 . . 109.47 ?
H34b C34 H34c . . 109.45 ?
H34b C34 O4 . . 109.50 ?
H34c C34 O4 . . 109.49 ?
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 O1 2_655 1.835(3) no
Ni1 O1 . 1.835(3) y
Ni1 N1 . 1.862(3) y
Ni1 N1 2_655 1.862(3) no
O1 C14 . 1.313(5) y
O2 C17 . 1.407(5) ?
O2 C16 . 1.415(5) ?
N1 C8 . 1.274(5) y
N1 C7 . 1.496(4) ?
C1 C6 . 1.380(5) ?
C1 C2 . 1.388(5) ?
C2 C3 . 1.375(6) ?
C3 C4 . 1.353(6) ?
C4 C5 . 1.383(5) ?
C5 C6 . 1.381(5) ?
C6 C7 . 1.515(5) ?
C7 C7 2_655 1.525(6) ?
C8 C9 . 1.407(6) y
C9 C10 . 1.412(5) ?
C9 C14 . 1.433(6) ?
C10 C11 . 1.387(6) ?
C11 C12 . 1.420(6) ?
C11 C15 . 1.510(6) ?
C12 C13 . 1.376(6) ?
C13 C14 . 1.426(6) ?
C13 C16 . 1.516(6) ?
Ni2 N2 . 1.849(4) y
Ni2 N2 2_656 1.849(4) no
Ni2 O3 . 1.866(3) y
Ni2 O3 2_656 1.866(3) no
O3 C31 . 1.320(5) yes
O4 C33 . 1.399(4) no
O4 C34 . 1.399(5) ?
N2 C25 . 1.288(5) y
N2 C24 . 1.491(4) ?
C18 C19 . 1.362(6) ?
C18 C23 . 1.394(5) ?
C19 C20 . 1.358(7) ?
C20 C21 . 1.350(7) ?
C21 C22 . 1.391(6) ?
C22 C23 . 1.358(5) ?
C23 C24 . 1.500(5) ?
C24 C24 2_656 1.518(6) ?
C25 C26 . 1.434(6) y
C26 C27 . 1.404(5) ?
C26 C31 . 1.405(6) ?
C27 C28 . 1.343(6) ?
C28 C29 . 1.378(6) ?
C28 C32 . 1.506(5) ?
C29 C30 . 1.384(5) ?
C30 C31 . 1.413(6) ?
C30 C33 . 1.502(6) ?
C1 H1 . 0.930 ?
C2 H2 . 0.930 ?
C3 H3 . 0.930 ?
C4 H4 . 0.930 ?
C5 H5 . 0.930 ?
C7 H7 . 0.980 ?
C8 H8 . 0.930 ?
C10 H10 . 0.930 ?
C12 H12 . 0.930 ?
C15 H15c . 0.960 ?
C15 H15b . 0.961 ?
C15 H15a . 0.961 ?
C16 H16a . 0.970 ?
C16 H16b . 0.970 ?
C17 H17a . 0.959 ?
C17 H17c . 0.959 ?
C17 H17b . 0.960 ?
C18 H18 . 0.931 ?
C19 H19 . 0.929 ?
C20 H20 . 0.931 ?
C21 H21 . 0.930 ?
C22 H22 . 0.929 ?
C24 H24 . 0.980 ?
C25 H25 . 0.931 ?
C27 H27 . 0.930 ?
C29 H29 . 0.930 ?
C32 H32a . 0.960 ?
C32 H32b . 0.960 ?
C32 H32c . 0.960 ?
C33 H33a . 0.970 ?
C33 H33b . 0.971 ?
C34 H34a . 0.960 ?
C34 H34b . 0.961 ?
C34 H34c . 0.961 ?
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_site_symmetry_4
_geom_torsion
O1 Ni1 O1 C14 2_655 . -169.3(4)
N1 Ni1 O1 C14 . . 7.8(3)
N1 Ni1 O1 C14 2_655 . 111(3)
O1 Ni1 N1 C8 2_655 . 65(3)
O1 Ni1 N1 C8 . . -14.9(3)
N1 Ni1 N1 C8 2_655 . 168.0(4)
O1 Ni1 N1 C7 2_655 . -117(3)
O1 Ni1 N1 C7 . . 163.6(3)
N1 Ni1 N1 C7 2_655 . -13.56(16)
C6 C1 C2 C3 . . 0.2(6)
C1 C2 C3 C4 . . -2.1(7)
C2 C3 C4 C5 . . 2.5(8)
C3 C4 C5 C6 . . -1.0(7)
C2 C1 C6 C5 . . 1.4(5)
C2 C1 C6 C7 . . -176.7(3)
C4 C5 C6 C1 . . -1.0(6)
C4 C5 C6 C7 . . 177.1(4)
C8 N1 C7 C6 . . -19.9(5)
Ni1 N1 C7 C6 . . 161.6(2)
C8 N1 C7 C7 . 2_655 -145.4(4)
Ni1 N1 C7 C7 . 2_655 36.0(4)
C1 C6 C7 N1 . . -63.0(4)
C5 C6 C7 N1 . . 118.9(4)
C1 C6 C7 C7 . 2_655 58.4(5)
C5 C6 C7 C7 . 2_655 -119.6(4)
C7 N1 C8 C9 . . -168.5(3)
Ni1 N1 C8 C9 . . 9.9(6)
N1 C8 C9 C10 . . 178.5(4)
N1 C8 C9 C14 . . 6.3(6)
C8 C9 C10 C11 . . -170.1(4)
C14 C9 C10 C11 . . 2.0(6)
C9 C10 C11 C12 . . 2.9(6)
C9 C10 C11 C15 . . -178.7(4)
C10 C11 C12 C13 . . -4.1(7)
C15 C11 C12 C13 . . 177.5(4)
C11 C12 C13 C14 . . 0.3(6)
C11 C12 C13 C16 . . 179.5(4)
Ni1 O1 C14 C13 . . -175.8(3)
Ni1 O1 C14 C9 . . 4.4(6)
C12 C13 C14 O1 . . -175.4(4)
C16 C13 C14 O1 . . 5.4(6)
C12 C13 C14 C9 . . 4.4(6)
C16 C13 C14 C9 . . -174.8(3)
C8 C9 C14 O1 . . -13.8(5)
C10 C9 C14 O1 . . 174.3(3)
C8 C9 C14 C13 . . 166.3(4)
C10 C9 C14 C13 . . -5.6(5)
C17 O2 C16 C13 . . -80.6(5)
C12 C13 C16 O2 . . -21.3(6)
C14 C13 C16 O2 . . 158.0(4)
N2 Ni2 O3 C31 . . 7.7(3)
N2 Ni2 O3 C31 2_656 . -86.4(11)
O3 Ni2 O3 C31 2_656 . 178.1(4)
N2 Ni2 N2 C25 2_656 . 175.5(5)
O3 Ni2 N2 C25 . . 5.0(4)
O3 Ni2 N2 C25 2_656 . -89.6(11)
N2 Ni2 N2 C24 2_656 . -13.11(17)
O3 Ni2 N2 C24 . . 176.4(3)
O3 Ni2 N2 C24 2_656 . 81.8(11)
C23 C18 C19 C20 . . -0.9(8)
C18 C19 C20 C21 . . -0.5(8)
C19 C20 C21 C22 . . 1.5(9)
C20 C21 C22 C23 . . -1.2(9)
C21 C22 C23 C18 . . -0.1(7)
C21 C22 C23 C24 . . 177.0(4)
C19 C18 C23 C22 . . 1.1(6)
C19 C18 C23 C24 . . -176.0(4)
C25 N2 C24 C23 . . -27.6(5)
Ni2 N2 C24 C23 . . 160.3(3)
C25 N2 C24 C24 . 2_656 -153.3(4)
Ni2 N2 C24 C24 . 2_656 34.6(4)
C22 C23 C24 N2 . . 127.5(4)
C18 C23 C24 N2 . . -55.6(5)
C22 C23 C24 C24 . 2_656 -111.0(5)
C18 C23 C24 C24 . 2_656 66.0(5)
C24 N2 C25 C26 . . 178.5(3)
Ni2 N2 C25 C26 . . -10.5(6)
N2 C25 C26 C27 . . -172.0(4)
N2 C25 C26 C31 . . 3.3(6)
C31 C26 C27 C28 . . -2.4(6)
C25 C26 C27 C28 . . 173.0(4)
C26 C27 C28 C29 . . 0.4(6)
C26 C27 C28 C32 . . 178.6(4)
C27 C28 C29 C30 . . 0.0(7)
C32 C28 C29 C30 . . -178.2(4)
C28 C29 C30 C31 . . 1.6(6)
C28 C29 C30 C33 . . -178.8(4)
Ni2 O3 C31 C26 . . -15.7(6)
Ni2 O3 C31 C30 . . 166.2(3)
C27 C26 C31 O3 . . -174.1(3)
C25 C26 C31 O3 . . 10.5(6)
C27 C26 C31 C30 . . 3.9(5)
C25 C26 C31 C30 . . -171.5(3)
C29 C30 C31 O3 . . 174.6(3)
C33 C30 C31 O3 . . -4.9(6)
C29 C30 C31 C26 . . -3.6(6)
C33 C30 C31 C26 . . 176.9(3)
C34 O4 C33 C30 . . 80.5(5)
C29 C30 C33 O4 . . 18.4(6)
C31 C30 C33 O4 . . -162.1(4)
