#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179193 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/34/4313488.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_4313488
loop_
_publ_author_name
'Partha Sarathi Mukherjee'
'Sanjit Konar'
'Ennio Zangrando'
'Talal Mallah'
'Joan Ribas'
'Nirmalendu Ray Chaudhuri'
_publ_section_title
;
 Structural Analyses and Magnetic Properties of 3D Coordination Polymeric
 Networks of Nickel(II) Maleate and Manganese(II) Adipate with the
 Flexible 1,2-Bis(4-pyridyl)ethane Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2695
_journal_page_last               2703
_journal_paper_doi               10.1021/ic026150n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'(C4 H2 O4 2-)2 (Ni 2+)3 (C12 H12 N2)4 (H2 O)4 (N O3 1-)2 (H2 O)'
_chemical_formula_sum            'C56 H62 N10 Ni3 O19'
_chemical_formula_weight         1355.29
_chemical_name_systematic
;
 catena-bis-maleate-tetra-[1,2-(bis-pyridine)-ethane]-tetra-aqua-trinichel(II)
 bisnitrate solvated
;
_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                 117.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.955(4)
_cell_length_b                   12.705(3)
_cell_length_c                   17.058(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5964(3)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.02 (Farrugia, 1999)'
_computing_structure_refinement  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12092
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  1.1094
_exptl_absorpt_correction_T_min  0.4770
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            pale_green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6095
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0540
_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)+(0.0613P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                3160
_reflns_number_total             6095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026150n_1.cif
_cod_data_source_block           complex-1
_cod_original_cell_volume        5963(2)
_cod_database_code               4313488
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_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
Ni2 Ni 0.34981(2) 0.68156(4) 0.25170(4) 0.0533(2) Uani 1 1 d . . .
N1 N 0.32487(15) 0.5446(3) 0.1731(3) 0.0563(10) Uani 1 1 d . . .
N2 N 0.27625(15) 0.7101(3) 0.2143(3) 0.0600(11) Uani 1 1 d . . .
N3 N 0.37104(15) 0.8201(3) 0.3286(3) 0.0579(10) Uani 1 1 d . . .
C1 C 0.3376(2) 0.4476(4) 0.2039(4) 0.0650(14) Uani 1 1 d . . .
H1 H 0.3581 0.4392 0.2639 0.078 Uiso 1 1 calc R . .
C2 C 0.3220(2) 0.3583(4) 0.1520(4) 0.0744(16) Uani 1 1 d . . .
H2 H 0.3327 0.2922 0.1768 0.089 Uiso 1 1 calc R . .
C3 C 0.2904(2) 0.3677(4) 0.0627(4) 0.0710(15) Uani 1 1 d . . .
C4 C 0.2754(2) 0.4682(4) 0.0313(4) 0.0787(17) Uani 1 1 d . . .
H4 H 0.2533 0.4788 -0.0276 0.094 Uiso 1 1 calc R . .
C5 C 0.2934(2) 0.5525(4) 0.0877(4) 0.0700(15) Uani 1 1 d . . .
H5 H 0.2830 0.6194 0.0648 0.084 Uiso 1 1 calc R . .
C6 C 0.2522(2) 0.6460(4) 0.2440(4) 0.0677(14) Uani 1 1 d . . .
H6 H 0.2701 0.5983 0.2884 0.081 Uiso 1 1 calc R . .
C7 C 0.2025(2) 0.6477(4) 0.2118(4) 0.0664(14) Uani 1 1 d . . .
H7 H 0.1880 0.6033 0.2362 0.080 Uiso 1 1 calc R . .
C8 C 0.17430(19) 0.7137(4) 0.1444(4) 0.0626(13) Uani 1 1 d . . .
C9 C 0.1988(2) 0.7828(4) 0.1145(4) 0.0756(16) Uani 1 1 d . . .
H9 H 0.1815 0.8316 0.0705 0.091 Uiso 1 1 calc R . .
C10 C 0.2483(2) 0.7777(4) 0.1506(4) 0.0773(17) Uani 1 1 d . . .
H10 H 0.2637 0.8243 0.1295 0.093 Uiso 1 1 calc R . .
C11 C 0.3479(2) 0.8514(4) 0.3748(4) 0.0714(15) Uani 1 1 d . . .
H11 H 0.3241 0.8073 0.3756 0.086 Uiso 1 1 calc R . .
C12 C 0.3571(2) 0.9439(4) 0.4205(4) 0.0713(15) Uani 1 1 d . . .
H12 H 0.3402 0.9604 0.4521 0.086 Uiso 1 1 calc R . .
C13 C 0.39137(19) 1.0131(4) 0.4202(3) 0.0627(13) Uani 1 1 d . . .
C14 C 0.4156(2) 0.9799(4) 0.3737(4) 0.0678(14) Uani 1 1 d . . .
H14 H 0.4397 1.0224 0.3723 0.081 Uiso 1 1 calc R . .
C15 C 0.40479(19) 0.8853(4) 0.3296(4) 0.0637(14) Uani 1 1 d . . .
H15 H 0.4219 0.8662 0.2990 0.076 Uiso 1 1 calc R . .
C21 C 0.2719(2) 0.2735(4) -0.0002(4) 0.0816(17) Uani 1 1 d . . .
H21A H 0.2641 0.2963 -0.0596 0.098 Uiso 1 1 calc R . .
H21B H 0.2973 0.2208 0.0174 0.098 Uiso 1 1 calc R . .
C22 C 0.11955(19) 0.7109(4) 0.1026(4) 0.0712(15) Uani 1 1 d . . .
H22A H 0.1067 0.7772 0.0729 0.085 Uiso 1 1 calc R . .
H22B H 0.1094 0.7027 0.1484 0.085 Uiso 1 1 calc R . .
C23 C 0.4017(2) 1.1207(4) 0.4639(4) 0.0724(15) Uani 1 1 d . . .
H23A H 0.4365 1.1302 0.4972 0.087 Uiso 1 1 calc R . .
H23B H 0.3881 1.1236 0.5050 0.087 Uiso 1 1 calc R . .
O1W O 0.42103(12) 0.6478(3) 0.2779(2) 0.0670(9) Uani 1 1 d D . .
H1W1 H 0.4319(18) 0.668(4) 0.238(3) 0.101 Uiso 1 1 d D . .
H2W1 H 0.4463(14) 0.619(4) 0.327(2) 0.101 Uiso 1 1 d D . .
O2W O 0.34825(14) 0.7568(3) 0.1393(2) 0.0655(9) Uani 1 1 d D . .
H2W2 H 0.3494(18) 0.8303(15) 0.135(4) 0.098 Uiso 1 1 d D . .
H1W2 H 0.3758(14) 0.730(3) 0.138(4) 0.098 Uiso 1 1 d D . .
Ni1 Ni 0.5000 0.5000 0.5000 0.0546(3) Uani 1 2 d S . .
N4 N 0.49292(15) 0.3645(3) 0.4251(3) 0.0569(10) Uani 1 1 d . . .
C16 C 0.5146(2) 0.2731(4) 0.4610(4) 0.0697(15) Uani 1 1 d . . .
H16 H 0.5323 0.2695 0.5220 0.084 Uiso 1 1 calc R . .
C17 C 0.5122(2) 0.1844(4) 0.4130(4) 0.0738(16) Uani 1 1 d . . .
H17 H 0.5292 0.1240 0.4413 0.089 Uiso 1 1 calc R . .
C18 C 0.4846(2) 0.1856(4) 0.3229(4) 0.0684(15) Uani 1 1 d . . .
C19 C 0.4599(2) 0.2786(4) 0.2838(4) 0.0733(16) Uani 1 1 d . . .
H19 H 0.4398 0.2821 0.2233 0.088 Uiso 1 1 calc R . .
C20 C 0.4662(2) 0.3652(4) 0.3372(4) 0.0650(14) Uani 1 1 d . . .
H20 H 0.4508 0.4276 0.3105 0.078 Uiso 1 1 calc R . .
C24 C 0.4806(3) 0.0920(4) 0.2653(5) 0.093(2) Uani 1 1 d . . .
H24A H 0.4489 0.0923 0.2143 0.111 Uiso 1 1 calc R . .
H24B H 0.4834 0.0278 0.2981 0.111 Uiso 1 1 calc R . .
O1 O 0.42864(12) 0.5293(2) 0.4185(2) 0.0606(9) Uani 1 1 d . . .
O2 O 0.35657(12) 0.6070(3) 0.3647(2) 0.0583(8) Uani 1 1 d . . .
O3 O 0.43233(15) 0.3216(3) 0.6171(3) 0.0952(13) Uani 1 1 d . . .
O4 O 0.48258(13) 0.4081(3) 0.5808(2) 0.0669(9) Uani 1 1 d . . .
C25 C 0.3926(2) 0.5661(4) 0.4265(3) 0.0567(12) Uani 1 1 d . . .
C26 C 0.3917(2) 0.5607(4) 0.5131(4) 0.0679(15) Uani 1 1 d . . .
H26 H 0.3723 0.6113 0.5208 0.082 Uiso 1 1 calc R . .
C27 C 0.41373(19) 0.4966(4) 0.5803(4) 0.0668(14) Uani 1 1 d . . .
H27 H 0.4087 0.5120 0.6288 0.080 Uiso 1 1 calc R . .
C28 C 0.4452(2) 0.4041(4) 0.5918(3) 0.0632(13) Uani 1 1 d . . .
N5 N 0.3504(2) 1.0218(4) 0.1421(4) 0.0922(17) Uani 1 1 d . . .
O51 O 0.3184(2) 0.9792(4) 0.1565(4) 0.1202(18) Uani 1 1 d . . .
O52 O 0.3563(2) 1.1158(4) 0.1503(4) 0.134(2) Uani 1 1 d . . .
O53 O 0.3761(2) 0.9648(4) 0.1225(4) 0.134(2) Uani 1 1 d . . .
O3W O 0.4903(4) 0.8043(8) 0.2817(11) 0.166(6) Uani 0.50 1 d P . .
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'
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'
N N 0.0061 0.0033 '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 Ni2 O1W 93.46(14) . . ?
O2 Ni2 N2 89.71(15) . . ?
O1W Ni2 N2 175.02(15) . . ?
O2 Ni2 N3 86.17(14) . . ?
O1W Ni2 N3 92.34(16) . . ?
N2 Ni2 N3 91.71(16) . . ?
O2 Ni2 N1 93.76(15) . . ?
O1W Ni2 N1 90.56(15) . . ?
N2 Ni2 N1 85.39(16) . . ?
N3 Ni2 N1 177.11(16) . . ?
O2 Ni2 O2W 175.95(14) . . ?
O1W Ni2 O2W 82.55(14) . . ?
N2 Ni2 O2W 94.33(16) . . ?
N3 Ni2 O2W 93.32(15) . . ?
N1 Ni2 O2W 86.96(15) . . ?
C1 N1 C5 116.0(4) . . ?
C1 N1 Ni2 123.8(4) . . ?
C5 N1 Ni2 120.2(3) . . ?
C10 N2 C6 115.3(5) . . ?
C10 N2 Ni2 124.3(4) . . ?
C6 N2 Ni2 119.4(3) . . ?
C15 N3 C11 115.9(4) . . ?
C15 N3 Ni2 123.1(3) . . ?
C11 N3 Ni2 120.8(4) . . ?
N1 C1 C2 123.7(5) . . ?
C1 C2 C3 119.7(5) . . ?
C4 C3 C2 116.7(5) . . ?
C4 C3 C21 119.9(5) . . ?
C2 C3 C21 123.4(5) . . ?
C5 C4 C3 119.4(6) . . ?
N1 C5 C4 124.4(5) . . ?
N2 C6 C7 123.3(5) . . ?
C8 C7 C6 120.7(5) . . ?
C7 C8 C9 116.6(5) . . ?
C7 C8 C22 122.0(5) . . ?
C9 C8 C22 121.4(5) . . ?
C10 C9 C8 119.2(5) . . ?
N2 C10 C9 124.7(5) . . ?
N3 C11 C12 124.0(5) . . ?
C11 C12 C13 120.4(5) . . ?
C12 C13 C14 115.3(5) . . ?
C12 C13 C23 124.0(5) . . ?
C14 C13 C23 120.6(5) . . ?
C15 C14 C13 121.4(5) . . ?
N3 C15 C14 123.0(5) . . ?
C21 C21 C3 111.0(6) 7 . ?
C8 C22 C23 112.1(4) . 4_545 ?
C13 C23 C22 112.8(5) . 4 ?
O1 Ni1 O1 180.00(14) 5_666 . ?
O1 Ni1 O4 91.47(14) 5_666 5_666 ?
O1 Ni1 O4 88.53(14) . 5_666 ?
O1 Ni1 O4 88.53(14) 5_666 . ?
O1 Ni1 O4 91.47(14) . . ?
O4 Ni1 O4 180.00(19) 5_666 . ?
O1 Ni1 N4 92.51(15) 5_666 . ?
O1 Ni1 N4 87.49(15) . . ?
O4 Ni1 N4 92.56(14) 5_666 . ?
O4 Ni1 N4 87.44(14) . . ?
O1 Ni1 N4 87.49(15) 5_666 5_666 ?
O1 Ni1 N4 92.51(15) . 5_666 ?
O4 Ni1 N4 87.44(14) 5_666 5_666 ?
O4 Ni1 N4 92.56(14) . 5_666 ?
N4 Ni1 N4 180.0(2) . 5_666 ?
C20 N4 C16 116.1(4) . . ?
C20 N4 Ni1 121.0(3) . . ?
C16 N4 Ni1 122.9(4) . . ?
N4 C16 C17 124.0(5) . . ?
C16 C17 C18 119.5(5) . . ?
C17 C18 C19 117.8(5) . . ?
C17 C18 C24 122.8(5) . . ?
C19 C18 C24 119.4(6) . . ?
C20 C19 C18 118.4(5) . . ?
N4 C20 C19 124.0(5) . . ?
C18 C24 C24 112.6(5) . 2_655 ?
C25 O1 Ni1 136.5(3) . . ?
C25 O2 Ni2 130.5(3) . . ?
C28 O4 Ni1 131.7(3) . . ?
O2 C25 O1 123.5(5) . . ?
O2 C25 C26 116.2(5) . . ?
O1 C25 C26 120.2(5) . . ?
C27 C26 C25 130.9(5) . . ?
C26 C27 C28 130.9(5) . . ?
O4 C28 O3 122.7(5) . . ?
O4 C28 C27 122.9(5) . . ?
O3 C28 C27 114.4(5) . . ?
O52 N5 O53 122.1(7) . . ?
O52 N5 O51 119.9(7) . . ?
O53 N5 O51 117.9(6) . . ?
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
Ni2 O2 2.070(3) . ?
Ni2 O1W 2.084(3) . ?
Ni2 N2 2.096(4) . ?
Ni2 N3 2.113(4) . ?
Ni2 N1 2.115(4) . ?
Ni2 O2W 2.123(4) . ?
N1 C1 1.327(6) . ?
N1 C5 1.334(6) . ?
N2 C10 1.344(7) . ?
N2 C6 1.348(6) . ?
N3 C15 1.328(6) . ?
N3 C11 1.346(6) . ?
C1 C2 1.384(7) . ?
C2 C3 1.388(8) . ?
C3 C4 1.379(7) . ?
C3 C21 1.533(7) . ?
C4 C5 1.376(7) . ?
C6 C7 1.377(7) . ?
C7 C8 1.367(7) . ?
C8 C9 1.400(7) . ?
C8 C22 1.508(7) . ?
C9 C10 1.366(7) . ?
C11 C12 1.367(7) . ?
C12 C13 1.380(7) . ?
C13 C14 1.383(7) . ?
C13 C23 1.519(7) . ?
C14 C15 1.376(7) . ?
C21 C21 1.486(10) 7 ?
C22 C23 1.532(7) 4_545 ?
C23 C22 1.532(7) 4 ?
Ni1 O1 2.034(3) 5_666 ?
Ni1 O1 2.034(3) . ?
Ni1 O4 2.058(3) 5_666 ?
Ni1 O4 2.058(3) . ?
Ni1 N4 2.095(4) . ?
Ni1 N4 2.095(4) 5_666 ?
N4 C20 1.340(6) . ?
N4 C16 1.340(6) . ?
C16 C17 1.374(7) . ?
C17 C18 1.375(8) . ?
C18 C19 1.399(7) . ?
C18 C24 1.511(7) . ?
C19 C20 1.385(7) . ?
C24 C24 1.511(11) 2_655 ?
O1 C25 1.272(5) . ?
O2 C25 1.245(6) . ?
O3 C28 1.265(6) . ?
O4 C28 1.257(6) . ?
C25 C26 1.492(7) . ?
C26 C27 1.313(7) . ?
C27 C28 1.481(7) . ?
N5 O52 1.207(6) . ?
N5 O53 1.230(7) . ?
N5 O51 1.247(7) . ?
O3W O3W 1.46(3) 2_655 ?
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
O2 Ni2 N1 C1 -30.3(4) . . . . ?
O1W Ni2 N1 C1 63.2(4) . . . . ?
N2 Ni2 N1 C1 -119.7(4) . . . . ?
N3 Ni2 N1 C1 -119(3) . . . . ?
O2W Ni2 N1 C1 145.8(4) . . . . ?
O2 Ni2 N1 C5 147.8(4) . . . . ?
O1W Ni2 N1 C5 -118.7(4) . . . . ?
N2 Ni2 N1 C5 58.4(4) . . . . ?
N3 Ni2 N1 C5 59(3) . . . . ?
O2W Ni2 N1 C5 -36.2(4) . . . . ?
O2 Ni2 N2 C10 166.1(4) . . . . ?
O1W Ni2 N2 C10 -64.5(19) . . . . ?
N3 Ni2 N2 C10 79.9(4) . . . . ?
N1 Ni2 N2 C10 -100.1(4) . . . . ?
O2W Ni2 N2 C10 -13.5(4) . . . . ?
O2 Ni2 N2 C6 -25.7(4) . . . . ?
O1W Ni2 N2 C6 103.8(18) . . . . ?
N3 Ni2 N2 C6 -111.8(4) . . . . ?
N1 Ni2 N2 C6 68.1(4) . . . . ?
O2W Ni2 N2 C6 154.7(4) . . . . ?
O2 Ni2 N3 C15 132.8(4) . . . . ?
O1W Ni2 N3 C15 39.5(4) . . . . ?
N2 Ni2 N3 C15 -137.6(4) . . . . ?
N1 Ni2 N3 C15 -139(3) . . . . ?
O2W Ni2 N3 C15 -43.2(4) . . . . ?
O2 Ni2 N3 C11 -52.5(4) . . . . ?
O1W Ni2 N3 C11 -145.8(4) . . . . ?
N2 Ni2 N3 C11 37.1(4) . . . . ?
N1 Ni2 N3 C11 36(3) . . . . ?
O2W Ni2 N3 C11 131.5(4) . . . . ?
C5 N1 C1 C2 3.3(8) . . . . ?
Ni2 N1 C1 C2 -178.6(4) . . . . ?
N1 C1 C2 C3 -1.6(9) . . . . ?
C1 C2 C3 C4 -1.3(9) . . . . ?
C1 C2 C3 C21 178.9(5) . . . . ?
C2 C3 C4 C5 2.3(9) . . . . ?
C21 C3 C4 C5 -177.8(5) . . . . ?
C1 N1 C5 C4 -2.2(8) . . . . ?
Ni2 N1 C5 C4 179.6(5) . . . . ?
C3 C4 C5 N1 -0.6(10) . . . . ?
C10 N2 C6 C7 0.4(8) . . . . ?
Ni2 N2 C6 C7 -168.9(4) . . . . ?
N2 C6 C7 C8 2.3(8) . . . . ?
C6 C7 C8 C9 -3.8(8) . . . . ?
C6 C7 C8 C22 174.7(5) . . . . ?
C7 C8 C9 C10 2.8(8) . . . . ?
C22 C8 C9 C10 -175.7(5) . . . . ?
C6 N2 C10 C9 -1.5(8) . . . . ?
Ni2 N2 C10 C9 167.2(5) . . . . ?
C8 C9 C10 N2 -0.1(9) . . . . ?
C15 N3 C11 C12 0.2(8) . . . . ?
Ni2 N3 C11 C12 -174.9(4) . . . . ?
N3 C11 C12 C13 1.2(9) . . . . ?
C11 C12 C13 C14 -2.0(8) . . . . ?
C11 C12 C13 C23 175.7(5) . . . . ?
C12 C13 C14 C15 1.6(8) . . . . ?
C23 C13 C14 C15 -176.2(5) . . . . ?
C11 N3 C15 C14 -0.7(8) . . . . ?
Ni2 N3 C15 C14 174.3(4) . . . . ?
C13 C14 C15 N3 -0.3(9) . . . . ?
C4 C3 C21 C21 -93.6(8) . . . 7 ?
C2 C3 C21 C21 86.2(9) . . . 7 ?
C7 C8 C22 C23 -79.5(7) . . . 4_545 ?
C9 C8 C22 C23 98.9(6) . . . 4_545 ?
C12 C13 C23 C22 -104.7(6) . . . 4 ?
C14 C13 C23 C22 73.0(7) . . . 4 ?
O1 Ni1 N4 C20 -140.9(4) 5_666 . . . ?
O1 Ni1 N4 C20 39.1(4) . . . . ?
O4 Ni1 N4 C20 -49.3(4) 5_666 . . . ?
O4 Ni1 N4 C20 130.7(4) . . . . ?
N4 Ni1 N4 C20 103(100) 5_666 . . . ?
O1 Ni1 N4 C16 38.8(4) 5_666 . . . ?
O1 Ni1 N4 C16 -141.2(4) . . . . ?
O4 Ni1 N4 C16 130.3(4) 5_666 . . . ?
O4 Ni1 N4 C16 -49.7(4) . . . . ?
N4 Ni1 N4 C16 -77(100) 5_666 . . . ?
C20 N4 C16 C17 2.5(7) . . . . ?
Ni1 N4 C16 C17 -177.1(4) . . . . ?
N4 C16 C17 C18 -2.8(9) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C16 C17 C18 C24 179.1(5) . . . . ?
C17 C18 C19 C20 2.6(8) . . . . ?
C24 C18 C19 C20 -176.6(5) . . . . ?
C16 N4 C20 C19 0.3(7) . . . . ?
Ni1 N4 C20 C19 -180.0(4) . . . . ?
C18 C19 C20 N4 -2.9(8) . . . . ?
C17 C18 C24 C24 -89.6(8) . . . 2_655 ?
C19 C18 C24 C24 89.5(8) . . . 2_655 ?
O1 Ni1 O1 C25 49(100) 5_666 . . . ?
O4 Ni1 O1 C25 -124.8(4) 5_666 . . . ?
O4 Ni1 O1 C25 55.2(4) . . . . ?
N4 Ni1 O1 C25 142.6(4) . . . . ?
N4 Ni1 O1 C25 -37.4(4) 5_666 . . . ?
O1W Ni2 O2 C25 5.0(4) . . . . ?
N2 Ni2 O2 C25 -178.9(4) . . . . ?
N3 Ni2 O2 C25 -87.1(4) . . . . ?
N1 Ni2 O2 C25 95.8(4) . . . . ?
O2W Ni2 O2 C25 -4(2) . . . . ?
O1 Ni1 O4 C28 158.5(5) 5_666 . . . ?
O1 Ni1 O4 C28 -21.5(5) . . . . ?
O4 Ni1 O4 C28 -34(100) 5_666 . . . ?
N4 Ni1 O4 C28 -108.9(5) . . . . ?
N4 Ni1 O4 C28 71.1(5) 5_666 . . . ?
Ni2 O2 C25 O1 -26.1(7) . . . . ?
Ni2 O2 C25 C26 154.5(4) . . . . ?
Ni1 O1 C25 O2 156.4(3) . . . . ?
Ni1 O1 C25 C26 -24.1(7) . . . . ?
O2 C25 C26 C27 154.9(6) . . . . ?
O1 C25 C26 C27 -24.6(9) . . . . ?
C25 C26 C27 C28 -3.4(11) . . . . ?
Ni1 O4 C28 O3 152.9(4) . . . . ?
Ni1 O4 C28 C27 -30.0(8) . . . . ?
C26 C27 C28 O4 54.8(9) . . . . ?
C26 C27 C28 O3 -127.9(7) . . . . ?
C3 C21 C21 C3 180.0 . . 7 7 ?
C8 C22 C23 C13 69.9(6) . . 4_545 4_545 ?
C13 C23 C22 C8 69.9(6) . . 4 4 ?
C18 C24 C24 C18 -63.0(11) . . 2_655 2_655 ?
