#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/71/2017191.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_2017191
loop_
_publ_author_name
'Atria, Ana María'
'Corsini, Gino'
'González, Lissette'
'Garland, Maria Teresa'
'Baggio, Ricardo'
_publ_section_title
;
 Two polymeric nickel(II) complexes with aromatic
 benzene-1,2,4,5-tetracarboxylate and pyridine-2,5-dicarboxylate
 linkers
;
_journal_coeditor_code           LN3133
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m250
_journal_page_last               m254
_journal_paper_doi               10.1107/S0108270109021404
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ni2 (C10 H2 O8) (C5 H14 N2)4 (H2 O)2] , 2C H4 O , 4H2 O'
_chemical_formula_moiety         'C30 H62 N8 Ni2 O10 , 2C H4 O , 4H2 O'
_chemical_formula_sum            'C32 H78 N8 Ni2 O16'
_chemical_formula_weight         948.44
_chemical_name_systematic
;
(μ-benzene-1,2,4,5-tetracarboxylato-
κ²O¹:O⁴)bis[aquabis(2,2-methylpropane-1,3-diamine-
κ²N,N')nickel(II)]
methanol disolvate tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.662(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6492(10)
_cell_length_b                   20.914(2)
_cell_length_c                   11.3422(11)
_cell_measurement_reflns_used    5277
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.00
_cell_volume                     2378.8(4)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL-NT (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19918
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0559
_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)+(0.0724P)²+0.6703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                3837
_reflns_number_total             5385
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ln3133.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P 21/c '
_cod_database_code               2017191
_cod_database_fobs_code          2017191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.49088(4) 0.654109(17) 0.57319(3) 0.03640(15) Uani d . 1 . .
N N11 0.6720(3) 0.61646(12) 0.5715(2) 0.0386(6) Uani d . 1 . .
H H11A 0.7036 0.5914 0.6397 0.046 Uiso calc R 1 . .
H H11B 0.6533 0.5906 0.5044 0.046 Uiso calc R 1 . .
N N21 0.5936(3) 0.73411(13) 0.6744(3) 0.0501(7) Uani d . 1 . .
H H21A 0.5354 0.7669 0.6584 0.060 Uiso calc R 1 . .
H H21B 0.6154 0.7249 0.7563 0.060 Uiso calc R 1 . .
C C11 0.7824(4) 0.65854(17) 0.5690(3) 0.0532(9) Uani d . 1 . .
H H11C 0.7565 0.6800 0.4885 0.064 Uiso calc R 1 . .
H H11D 0.8593 0.6321 0.5756 0.064 Uiso calc R 1 . .
C C21 0.8233(4) 0.70874(18) 0.6712(3) 0.0566(9) Uani d . 1 . .
C C31 0.7157(5) 0.75754(18) 0.6540(4) 0.0710(12) Uani d . 1 . .
H H31A 0.7517 0.7927 0.7112 0.085 Uiso calc R 1 . .
H H31B 0.6912 0.7744 0.5695 0.085 Uiso calc R 1 . .
C C41 0.8676(6) 0.6789(3) 0.7999(4) 0.0949(16) Uani d . 1 . .
H H41A 0.8953 0.7119 0.8622 0.142 Uiso calc R 1 . .
H H41B 0.9408 0.6504 0.8085 0.142 Uiso calc R 1 . .
H H41C 0.7948 0.6555 0.8108 0.142 Uiso calc R 1 . .
C C51 0.9444(6) 0.7441(3) 0.6559(5) 0.0991(17) Uani d . 1 . .
H H51A 0.9183 0.7644 0.5753 0.149 Uiso calc R 1 . .
H H51B 1.0146 0.7141 0.6628 0.149 Uiso calc R 1 . .
H H51C 0.9753 0.7760 0.7202 0.149 Uiso calc R 1 . .
N N12 0.3052(3) 0.69258(12) 0.5668(2) 0.0458(7) Uani d . 1 . .
H H12A 0.2930 0.6825 0.6393 0.055 Uiso calc R 1 . .
H H12B 0.3118 0.7354 0.5649 0.055 Uiso calc R 1 . .
N N22 0.3958(3) 0.56994(12) 0.4862(2) 0.0402(6) Uani d . 1 . .
H H22A 0.4465 0.5534 0.4442 0.048 Uiso calc R 1 . .
H H22B 0.3994 0.5421 0.5477 0.048 Uiso calc R 1 . .
C C12 0.1831(4) 0.67383(17) 0.4640(3) 0.0511(9) Uani d . 1 . .
H H12C 0.1884 0.6906 0.3860 0.061 Uiso calc R 1 . .
H H12D 0.1071 0.6938 0.4779 0.061 Uiso calc R 1 . .
C C22 0.1583(4) 0.60234(17) 0.4493(3) 0.0515(8) Uani d . 1 . .
C C32 0.2579(3) 0.56994(17) 0.3997(3) 0.0507(8) Uani d . 1 . .
H H32A 0.2300 0.5260 0.3789 0.061 Uiso calc R 1 . .
H H32B 0.2555 0.5911 0.3229 0.061 Uiso calc R 1 . .
C C42 0.1611(4) 0.5721(2) 0.5732(4) 0.0655(11) Uani d . 1 . .
H H42A 0.1362 0.5279 0.5598 0.098 Uiso calc R 1 . .
H H42B 0.0994 0.5942 0.6041 0.098 Uiso calc R 1 . .
H H42C 0.2493 0.5754 0.6332 0.098 Uiso calc R 1 . .
C C52 0.0201(4) 0.5925(2) 0.3510(4) 0.0782(13) Uani d . 1 . .
H H52A 0.0187 0.6104 0.2726 0.117 Uiso calc R 1 . .
H H52B -0.0458 0.6134 0.3780 0.117 Uiso calc R 1 . .
H H52C 0.0008 0.5476 0.3407 0.117 Uiso calc R 1 . .
O O13 0.4945(3) 0.37125(11) 0.7813(2) 0.0598(7) Uani d . 1 . .
O O23 0.4176(3) 0.45791(11) 0.66911(18) 0.0528(6) Uani d . 1 . .
O O33 0.6662(3) 0.53808(12) 0.7788(2) 0.0591(7) Uani d . 1 . .
O O43 0.5091(2) 0.61214(9) 0.75342(17) 0.0415(5) Uani d . 1 . .
C C13 0.5420(3) 0.56236(14) 1.0119(3) 0.0373(7) Uani d . 1 . .
H H13 0.5707 0.6046 1.0198 0.045 Uiso calc R 1 . .
C C23 0.5276(3) 0.52969(13) 0.9013(3) 0.0349(7) Uani d . 1 . .
C C33 0.4853(3) 0.46644(13) 0.8894(3) 0.0354(7) Uani d . 1 . .
C C43 0.4636(3) 0.42975(14) 0.7692(3) 0.0403(7) Uani d . 1 . .
C C53 0.5714(3) 0.56189(14) 0.8019(3) 0.0382(7) Uani d . 1 . .
O O14 0.1542(4) 0.9576(2) 0.5474(4) 0.1225(14) Uani d . 1 . .
H H14 0.2080 0.9819 0.6011 0.184 Uiso d R 1 . .
C C14 0.1312(8) 0.9871(5) 0.4301(7) 0.175(4) Uani d . 1 . .
H H14A 0.1126 1.0317 0.4359 0.263 Uiso calc R 1 . .
H H14B 0.0564 0.9671 0.3685 0.263 Uiso calc R 1 . .
H H14C 0.2089 0.9826 0.4059 0.263 Uiso calc R 1 . .
O O1W 0.4758(3) 0.69819(11) 0.4044(2) 0.0606(7) Uani d . 1 . .
H H1WA 0.4178 0.7271 0.3741 0.073 Uiso d R 1 . .
H H1WB 0.4899 0.6781 0.3450 0.073 Uiso d R 1 . .
O O2W 0.3493(3) 0.81188(11) 0.3432(2) 0.0612(7) Uani d . 1 . .
H H2WA 0.3991 0.8417 0.3335 0.073 Uiso d R 1 . .
H H2WB 0.3049 0.8261 0.3875 0.073 Uiso d R 1 . .
O O3W 0.2679(4) 0.84070(14) 0.5420(3) 0.0822(9) Uani d . 1 . .
H H3WA 0.3473 0.8492 0.5882 0.099 Uiso d R 1 . .
H H3WB 0.2162 0.8726 0.5338 0.099 Uiso d R 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
O1W Ni1 N11 . . 86.83(10) ?
O1W Ni1 N22 . . 93.62(10) ?
N11 Ni1 N22 . . 88.87(10) ?
O1W Ni1 N12 . . 91.02(10) ?
N11 Ni1 N12 . . 177.65(9) ?
N22 Ni1 N12 . . 90.31(10) ?
O1W Ni1 N21 . . 90.83(11) ?
N11 Ni1 N21 . . 89.58(11) ?
N22 Ni1 N21 . . 175.20(10) ?
N12 Ni1 N21 . . 91.41(11) ?
O1W Ni1 O43 . . 177.48(9) ?
N11 Ni1 O43 . . 93.78(9) ?
N22 Ni1 O43 . . 88.84(9) ?
N12 Ni1 O43 . . 88.41(9) ?
N21 Ni1 O43 . . 86.73(9) ?
C11 N11 Ni1 . . 121.3(2) ?
C11 N11 H11A . . 107.0 ?
Ni1 N11 H11A . . 107.0 ?
C11 N11 H11B . . 107.0 ?
Ni1 N11 H11B . . 107.0 ?
H11A N11 H11B . . 106.7 ?
C31 N21 Ni1 . . 119.9(2) ?
C31 N21 H21A . . 107.3 ?
Ni1 N21 H21A . . 107.3 ?
C31 N21 H21B . . 107.3 ?
Ni1 N21 H21B . . 107.3 ?
H21A N21 H21B . . 106.9 ?
N11 C11 C21 . . 115.1(3) ?
N11 C11 H11C . . 108.5 ?
C21 C11 H11C . . 108.5 ?
N11 C11 H11D . . 108.5 ?
C21 C11 H11D . . 108.5 ?
H11C C11 H11D . . 107.5 ?
C31 C21 C41 . . 112.6(4) ?
C31 C21 C11 . . 111.2(3) ?
C41 C21 C11 . . 111.7(4) ?
C31 C21 C51 . . 106.8(4) ?
C41 C21 C51 . . 107.8(4) ?
C11 C21 C51 . . 106.4(3) ?
N21 C31 C21 . . 115.4(3) ?
N21 C31 H31A . . 108.4 ?
C21 C31 H31A . . 108.4 ?
N21 C31 H31B . . 108.4 ?
C21 C31 H31B . . 108.4 ?
H31A C31 H31B . . 107.5 ?
C21 C41 H41A . . 109.5 ?
C21 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C21 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C21 C51 H51A . . 109.5 ?
C21 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C21 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C12 N12 Ni1 . . 119.4(2) ?
C12 N12 H12A . . 107.5 ?
Ni1 N12 H12A . . 107.5 ?
C12 N12 H12B . . 107.5 ?
Ni1 N12 H12B . . 107.5 ?
H12A N12 H12B . . 107.0 ?
C32 N22 Ni1 . . 122.0(2) ?
C32 N22 H22A . . 106.8 ?
Ni1 N22 H22A . . 106.8 ?
C32 N22 H22B . . 106.8 ?
Ni1 N22 H22B . . 106.8 ?
H22A N22 H22B . . 106.7 ?
N12 C12 C22 . . 115.0(3) ?
N12 C12 H12C . . 108.5 ?
C22 C12 H12C . . 108.5 ?
N12 C12 H12D . . 108.5 ?
C22 C12 H12D . . 108.5 ?
H12C C12 H12D . . 107.5 ?
C32 C22 C12 . . 111.3(3) ?
C32 C22 C42 . . 110.9(3) ?
C12 C22 C42 . . 110.9(3) ?
C32 C22 C52 . . 106.8(3) ?
C12 C22 C52 . . 107.5(3) ?
C42 C22 C52 . . 109.3(3) ?
N22 C32 C22 . . 114.8(3) ?
N22 C32 H32A . . 108.6 ?
C22 C32 H32A . . 108.6 ?
N22 C32 H32B . . 108.6 ?
C22 C32 H32B . . 108.6 ?
H32A C32 H32B . . 107.5 ?
C22 C42 H42A . . 109.5 ?
C22 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C22 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C22 C52 H52A . . 109.5 ?
C22 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C22 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C53 O43 Ni1 . . 127.76(17) ?
C33 C13 C23 3_667 . 121.7(3) ?
C33 C13 H13 3_667 . 119.1 ?
C23 C13 H13 . . 119.1 ?
C33 C23 C13 . . 119.3(3) ?
C33 C23 C53 . . 121.4(2) ?
C13 C23 C53 . . 119.0(3) ?
C13 C33 C23 3_667 . 119.0(3) ?
C13 C33 C43 3_667 . 119.8(3) ?
C23 C33 C43 . . 121.2(2) ?
O23 C43 O13 . . 125.1(3) ?
O23 C43 C33 . . 118.9(3) ?
O13 C43 C33 . . 116.0(3) ?
O33 C53 O43 . . 126.2(3) ?
O33 C53 C23 . . 117.3(3) ?
O43 C53 C23 . . 116.4(3) ?
C14 O14 H14 . . 106.0 ?
O14 C14 H14A . . 109.5 ?
O14 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O14 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Ni1 O1W H1WA . . 120.5 ?
Ni1 O1W H1WB . . 122.0 ?
H1WA O1W H1WB . . 109.3 ?
H2WA O2W H2WB . . 108.4 ?
H3WA O3W H3WB . . 112.1 ?
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 O1W . 2.081(2) ?
Ni1 N11 . 2.089(3) ?
Ni1 N22 . 2.103(3) ?
Ni1 N12 . 2.114(3) ?
Ni1 N21 . 2.114(3) ?
Ni1 O43 . 2.1727(18) ?
N11 C11 . 1.477(4) ?
N11 H11A . 0.9000 ?
N11 H11B . 0.9000 ?
N21 C31 . 1.479(5) ?
N21 H21A . 0.9000 ?
N21 H21B . 0.9000 ?
C11 C21 . 1.515(5) ?
C11 H11C . 0.9700 ?
C11 H11D . 0.9700 ?
C21 C31 . 1.497(6) ?
C21 C41 . 1.510(6) ?
C21 C51 . 1.546(6) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C41 H41A . 0.9600 ?
C41 H41B . 0.9600 ?
C41 H41C . 0.9600 ?
C51 H51A . 0.9600 ?
C51 H51B . 0.9600 ?
C51 H51C . 0.9600 ?
N12 C12 . 1.478(4) ?
N12 H12A . 0.9000 ?
N12 H12B . 0.9000 ?
N22 C32 . 1.467(4) ?
N22 H22A . 0.9000 ?
N22 H22B . 0.9000 ?
C12 C22 . 1.518(5) ?
C12 H12C . 0.9700 ?
C12 H12D . 0.9700 ?
C22 C32 . 1.517(5) ?
C22 C42 . 1.531(5) ?
C22 C52 . 1.532(5) ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
C42 H42A . 0.9600 ?
C42 H42B . 0.9600 ?
C42 H42C . 0.9600 ?
C52 H52A . 0.9600 ?
C52 H52B . 0.9600 ?
C52 H52C . 0.9600 ?
O13 C43 . 1.262(4) ?
O23 C43 . 1.226(4) ?
O33 C53 . 1.231(4) ?
O43 C53 . 1.266(3) ?
C13 C33 3_667 1.386(4) ?
C13 C23 . 1.390(4) ?
C13 H13 . 0.9300 ?
C23 C33 . 1.389(4) ?
C23 C53 . 1.515(4) ?
C33 C13 3_667 1.386(4) ?
C33 C43 . 1.512(4) ?
O14 C14 . 1.412(8) ?
O14 H14 . 0.8497 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
O1W H1WA . 0.8500 ?
O1W H1WB . 0.8500 ?
O2W H2WA . 0.8500 ?
O2W H2WB . 0.8500 ?
O3W H3WA . 0.8501 ?
O3W H3WB . 0.8499 ?
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
O14 H14 O33 2_656 0.85 1.95 2.800(5) 179
N11 H11A O33 . 0.90 2.08 2.883(3) 149
N11 H11B O23 3_666 0.90 2.11 3.005(3) 170
N21 H21A O13 2_656 0.90 2.34 3.111(4) 143
N12 H12A O2W 4_576 0.90 2.19 3.012(3) 152
N12 H12B O3W . 0.90 2.25 3.124(4) 165
N22 H22A O23 3_666 0.90 2.25 3.122(3) 164
N22 H22B O23 . 0.90 2.20 3.086(3) 167
O1W H1WA O2W . 0.85 1.90 2.706(3) 157
O1W H1WB O13 3_666 0.85 1.82 2.664(3) 174
O2W H2WA O43 4_575 0.85 1.96 2.761(3) 157
O2W H2WB O3W . 0.85 1.95 2.740(4) 155
O3W H3WA O13 2_656 0.85 1.89 2.723(4) 167
O3W H3WB O14 . 0.85 1.92 2.739(5) 161
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1W Ni1 N11 C11 . . . . 59.2(2) ?
N22 Ni1 N11 C11 . . . . 152.9(2) ?
N21 Ni1 N11 C11 . . . . -31.7(2) ?
O43 Ni1 N11 C11 . . . . -118.4(2) ?
O1W Ni1 N21 C31 . . . . -54.9(3) ?
N12 Ni1 N21 C31 . . . . -146.0(3) ?
O43 Ni1 N21 C31 . . . . 125.7(3) ?
Ni1 N11 C11 C21 . . . . 53.6(4) ?
N11 C11 C21 C31 . . . . -67.4(4) ?
N11 C11 C21 C41 . . . . 59.3(5) ?
N11 C11 C21 C51 . . . . 176.6(4) ?
Ni1 N21 C31 C21 . . . . -55.0(4) ?
C41 C21 C31 N21 . . . . -57.5(5) ?
C11 C21 C31 N21 . . . . 68.6(4) ?
C51 C21 C31 N21 . . . . -175.6(3) ?
O1W Ni1 N12 C12 . . . . 63.2(2) ?
N22 Ni1 N12 C12 . . . . -30.4(2) ?
N21 Ni1 N12 C12 . . . . 154.1(2) ?
O43 Ni1 N12 C12 . . . . -119.2(2) ?
O1W Ni1 N22 C32 . . . . -61.9(2) ?
N11 Ni1 N22 C32 . . . . -148.7(2) ?
N12 Ni1 N22 C32 . . . . 29.1(2) ?
O43 Ni1 N22 C32 . . . . 117.5(2) ?
Ni1 N12 C12 C22 . . . . 55.1(4) ?
N12 C12 C22 C32 . . . . -70.6(4) ?
N12 C12 C22 C42 . . . . 53.4(4) ?
N12 C12 C22 C52 . . . . 172.7(3) ?
Ni1 N22 C32 C22 . . . . -51.1(4) ?
C12 C22 C32 N22 . . . . 67.5(4) ?
C42 C22 C32 N22 . . . . -56.5(4) ?
C52 C22 C32 N22 . . . . -175.4(3) ?
N11 Ni1 O43 C53 . . . . -27.5(3) ?
N22 Ni1 O43 C53 . . . . 61.3(3) ?
N12 Ni1 O43 C53 . . . . 151.7(3) ?
N21 Ni1 O43 C53 . . . . -116.8(3) ?
C33 C13 C23 C33 3_667 . . . -0.3(5) ?
C33 C13 C23 C53 3_667 . . . -174.3(3) ?
C13 C23 C33 C13 . . . 3_667 0.3(5) ?
C53 C23 C33 C13 . . . 3_667 174.2(3) ?
C13 C23 C33 C43 . . . . 177.9(3) ?
C53 C23 C33 C43 . . . . -8.3(5) ?
C13 C33 C43 O23 3_667 . . . 141.0(3) ?
C23 C33 C43 O23 . . . . -36.6(5) ?
C13 C33 C43 O13 3_667 . . . -38.6(5) ?
C23 C33 C43 O13 . . . . 143.9(3) ?
Ni1 O43 C53 O33 . . . . 24.7(5) ?
Ni1 O43 C53 C23 . . . . -157.65(19) ?
C33 C23 C53 O33 . . . . -59.6(4) ?
C13 C23 C53 O33 . . . . 114.3(3) ?
C33 C23 C53 O43 . . . . 122.5(3) ?
C13 C23 C53 O43 . . . . -63.6(4) ?
