#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/28/2202844.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_2202844
loop_
_publ_author_name
'Pal Chaudhuri, Urmila'
'Varghese, Babu'
'Murthy, Narasimha N.'
_publ_section_title
;
 Bis[μ-2-{bis(2-pyridylethyl)amino}phenolato]bis[aquanickel(II)]
 dinitrate tetrahydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m627
_journal_page_last               m629
_journal_paper_doi               10.1107/S1600536803015174
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Ni2 (C20 H20 N3 O1)2 (H2 O1)2] (N1 O3)2, 4H2 O1'
_chemical_formula_moiety         'C40 H44 N6 Ni2 O4 2+, 2N1 O3 1-, 4H2 O1'
_chemical_formula_sum            'C40 H52 N8 Ni2 O14'
_chemical_formula_weight         986.32
_chemical_name_systematic        ?
_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                 103.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.902(4)
_cell_length_b                   10.613(4)
_cell_length_c                   19.505(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2196.1(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 in WinGX (Farrugia, 1999)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) PLUTON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4064
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.780
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0526
_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)+(0.0867P)²+2.0357P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                2879
_reflns_number_total             3850
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om6153.cif
_cod_data_source_block           I
_cod_original_cell_volume        2196.0(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202844
_cod_database_fobs_code          2202844
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_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
C1 0.4591(3) 0.2269(3) 0.45037(17) 0.0279(8) Uani d . 1 . . C
C2 0.3340(4) 0.2460(4) 0.41267(19) 0.0355(9) Uani d . 1 . . C
C3 0.2973(5) 0.3614(4) 0.3816(2) 0.0473(11) Uani d . 1 . . C
H3 0.2141 0.3731 0.3572 0.057 Uiso calc R 1 . . H
C4 0.3819(5) 0.4594(4) 0.3863(2) 0.0518(12) Uani d . 1 . . C
H4 0.3567 0.5361 0.3644 0.062 Uiso calc R 1 . . H
C5 0.5040(5) 0.4422(4) 0.4240(2) 0.0484(11) Uani d . 1 . . C
H5 0.5611 0.5085 0.4283 0.058 Uiso calc R 1 . . H
C6 0.5436(4) 0.3272(4) 0.4557(2) 0.0374(9) Uani d . 1 . . C
H6 0.6267 0.3171 0.4805 0.045 Uiso calc R 1 . . H
C21 0.4630(4) -0.1812(4) 0.3688(2) 0.0435(10) Uani d . 1 . . C
H21 0.4852 -0.2211 0.4123 0.052 Uiso calc R 1 . . H
C22 0.5042(5) -0.2332(5) 0.3132(2) 0.0527(12) Uani d . 1 . . C
H22 0.5541 -0.3052 0.3197 0.063 Uiso calc R 1 . . H
C23 0.4703(5) -0.1772(5) 0.2485(2) 0.0546(12) Uani d . 1 . . C
H23 0.4979 -0.2091 0.2103 0.065 Uiso calc R 1 . . H
C24 0.3946(4) -0.0729(5) 0.2414(2) 0.0480(11) Uani d . 1 . . C
H24 0.3681 -0.0348 0.1975 0.058 Uiso calc R 1 . . H
C25 0.3573(4) -0.0240(4) 0.29918(19) 0.0348(9) Uani d . 1 . . C
C26 0.2764(4) 0.0920(4) 0.2888(2) 0.0411(10) Uani d . 1 . . C
H26A 0.2290 0.0934 0.2402 0.049 Uiso calc R 1 . . H
H26B 0.3316 0.1649 0.2956 0.049 Uiso calc R 1 . . H
C27 0.1843(4) 0.1076(4) 0.3354(2) 0.0424(10) Uani d . 1 . . C
H27A 0.1239 0.1727 0.3157 0.051 Uiso calc R 1 . . H
H27B 0.1381 0.0294 0.3354 0.051 Uiso calc R 1 . . H
C31 0.3046(4) -0.0748(4) 0.6070(2) 0.0460(10) Uani d . 1 . . C
H31 0.3542 -0.1424 0.5996 0.055 Uiso calc R 1 . . H
C32 0.2572(5) -0.0773(5) 0.6658(2) 0.0576(13) Uani d . 1 . . C
H32 0.2736 -0.1449 0.6969 0.069 Uiso calc R 1 . . H
C33 0.1842(5) 0.0226(5) 0.6783(3) 0.0611(14) Uani d . 1 . . C
H33 0.1506 0.0240 0.7179 0.073 Uiso calc R 1 . . H
C34 0.1627(4) 0.1195(5) 0.6308(2) 0.0539(12) Uani d . 1 . . C
H34 0.1141 0.1880 0.6381 0.065 Uiso calc R 1 . . H
C35 0.2135(4) 0.1156(4) 0.5716(2) 0.0404(9) Uani d . 1 . . C
C36 0.1884(5) 0.2208(5) 0.5197(3) 0.0588(13) Uani d . 1 . . C
H36A 0.2654 0.2688 0.5234 0.071 Uiso calc R 1 . . H
H36B 0.1261 0.2766 0.5318 0.071 Uiso calc R 1 . . H
C37 0.1415(4) 0.1776(5) 0.4442(2) 0.0526(12) Uani d . 1 . . C
H37A 0.0862 0.1058 0.4432 0.063 Uiso calc R 1 . . H
H37B 0.0925 0.2448 0.4172 0.063 Uiso calc R 1 . . H
N1 0.2459(3) 0.1417(3) 0.40960(16) 0.0358(7) Uani d . 1 . . N
N2 0.3928(3) -0.0763(3) 0.36353(16) 0.0342(7) Uani d . 1 . . N
N3 0.2849(3) 0.0186(3) 0.55878(17) 0.0363(7) Uani d . 1 . . N
N4 -0.0398(4) 0.4660(4) 0.3446(2) 0.0541(10) Uani d . 1 . . N
O1 0.4932(2) 0.1147(2) 0.47979(13) 0.0308(6) Uani d . 1 . . O
O2 0.2064(3) -0.1409(3) 0.4382(2) 0.0500(8) Uani d . 1 . . O
O3 0.0142(5) 0.5024(5) 0.3009(2) 0.0998(17) Uani d . 1 . . O
O4 -0.0935(5) 0.3648(4) 0.3392(3) 0.1044(17) Uani d . 1 . . O
O5 -0.0427(7) 0.5302(6) 0.3949(3) 0.139(2) Uani d . 1 . . O
O6 0.1271(6) -0.3350(7) 0.5080(5) 0.104(2) Uani d . 1 . . O
O7 0.1297(6) -0.2494(6) 0.3088(3) 0.104(2) Uani d . 1 . . O
Ni1 0.35177(4) -0.01185(4) 0.46250(2) 0.02862(18) Uani d . 1 . . Ni
H2A 0.184(5) -0.168(5) 0.397(3) 0.072(19) Uiso d . 1 . . H
H2B 0.188(5) -0.184(6) 0.463(3) 0.07(2) Uiso d . 1 . . H
H6A 0.124(9) -0.359(9) 0.544(5) 0.13(4) Uiso d . 1 . . H
H6B 0.097(8) -0.377(8) 0.480(4) 0.11(4) Uiso d . 1 . . H
H7A 0.089(9) -0.211(10) 0.268(5) 0.18(5) Uiso d . 1 . . H
H7B 0.097(6) -0.309(6) 0.309(3) 0.07(2) Uiso d . 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 C1 C6 . . 122.3(3) ?
O1 C1 C2 . . 119.5(3) ?
C6 C1 C2 . . 118.2(3) ?
C3 C2 C1 . . 120.3(4) ?
C3 C2 N1 . . 122.1(4) ?
C1 C2 N1 . . 117.5(3) ?
C4 C3 C2 . . 121.1(4) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C5 C4 C3 . . 119.0(4) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
C4 C5 C6 . . 121.1(4) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C5 C6 C1 . . 120.3(4) ?
C5 C6 H6 . . 119.8 ?
C1 C6 H6 . . 119.8 ?
N2 C21 C22 . . 123.7(4) ?
N2 C21 H21 . . 118.1 ?
C22 C21 H21 . . 118.1 ?
C23 C22 C21 . . 118.9(4) ?
C23 C22 H22 . . 120.5 ?
C21 C22 H22 . . 120.5 ?
C22 C23 C24 . . 118.4(4) ?
C22 C23 H23 . . 120.8 ?
C24 C23 H23 . . 120.8 ?
C23 C24 C25 . . 120.2(4) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
N2 C25 C24 . . 122.0(4) ?
N2 C25 C26 . . 119.9(3) ?
C24 C25 C26 . . 118.1(4) ?
C25 C26 C27 . . 117.4(3) ?
C25 C26 H26A . . 108.0 ?
C27 C26 H26A . . 108.0 ?
C25 C26 H26B . . 108.0 ?
C27 C26 H26B . . 108.0 ?
H26A C26 H26B . . 107.2 ?
N1 C27 C26 . . 113.4(3) ?
N1 C27 H27A . . 108.9 ?
C26 C27 H27A . . 108.9 ?
N1 C27 H27B . . 108.9 ?
C26 C27 H27B . . 108.9 ?
H27A C27 H27B . . 107.7 ?
N3 C31 C32 . . 124.8(4) ?
N3 C31 H31 . . 117.6 ?
C32 C31 H31 . . 117.6 ?
C31 C32 C33 . . 118.6(4) ?
C31 C32 H32 . . 120.7 ?
C33 C32 H32 . . 120.7 ?
C34 C33 C32 . . 118.4(4) ?
C34 C33 H33 . . 120.8 ?
C32 C33 H33 . . 120.8 ?
C33 C34 C35 . . 120.0(4) ?
C33 C34 H34 . . 120.0 ?
C35 C34 H34 . . 120.0 ?
N3 C35 C34 . . 122.2(4) ?
N3 C35 C36 . . 118.1(3) ?
C34 C35 C36 . . 119.7(4) ?
C35 C36 C37 . . 113.7(4) ?
C35 C36 H36A . . 108.8 ?
C37 C36 H36A . . 108.8 ?
C35 C36 H36B . . 108.8 ?
C37 C36 H36B . . 108.8 ?
H36A C36 H36B . . 107.7 ?
N1 C37 C36 . . 113.2(4) ?
N1 C37 H37A . . 108.9 ?
C36 C37 H37A . . 108.9 ?
N1 C37 H37B . . 108.9 ?
C36 C37 H37B . . 108.9 ?
H37A C37 H37B . . 107.8 ?
C2 N1 C27 . . 111.6(3) ?
C2 N1 C37 . . 110.5(3) ?
C27 N1 C37 . . 106.2(3) ?
C2 N1 Ni1 . . 106.5(2) ?
C27 N1 Ni1 . . 111.0(2) ?
C37 N1 Ni1 . . 111.2(2) ?
C21 N2 C25 . . 116.7(3) ?
C21 N2 Ni1 . . 114.9(3) ?
C25 N2 Ni1 . . 128.4(3) ?
C35 N3 C31 . . 116.0(3) ?
C35 N3 Ni1 . . 126.3(3) ?
C31 N3 Ni1 . . 117.3(3) ?
O5 N4 O3 . . 120.4(6) ?
O5 N4 O4 . . 117.9(6) ?
O3 N4 O4 . . 121.7(6) ?
C1 O1 Ni1 . . 113.3(2) ?
C1 O1 Ni1 . 3_656 143.1(2) ?
Ni1 O2 H2A . . 119(4) ?
Ni1 O2 H2B . . 125(5) ?
H2A O2 H2B . . 112(6) ?
H6A O6 H6B . . 113(10) ?
H7A O7 H7B . . 105(8) ?
O1 Ni1 N1 . . 83.06(12) ?
O2 Ni1 N1 . . 95.45(14) ?
O1 Ni1 N2 . . 92.97(11) ?
O2 Ni1 N2 . . 83.84(14) ?
O1 Ni1 N2 3_656 . 90.43(11) ?
O1 Ni1 N3 . . 98.71(11) ?
O2 Ni1 N3 . . 84.53(14) ?
N1 Ni1 N3 . . 93.00(12) ?
O1 Ni1 O2 . . 176.48(13) y
O2 Ni1 O1 . 3_656 104.93(13) y
O1 Ni1 O1 . 3_656 76.52(11) y
N1 Ni1 N2 . . 90.57(12) y
N2 Ni1 N3 . . 168.11(12) y
O1 Ni1 N1 3_656 . 159.58(11) y
O1 Ni1 N3 3_656 . 90.16(11) y
Ni1 O1 Ni1 . 3_656 103.48(11) y
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
C1 O1 . 1.337(4) ?
C1 C6 . 1.395(5) ?
C1 C2 . 1.407(5) ?
C2 C3 . 1.384(5) ?
C2 N1 . 1.459(5) ?
C3 C4 . 1.379(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.377(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.391(6) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C21 N2 . 1.341(5) ?
C21 C22 . 1.380(6) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.366(6) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.367(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.385(6) ?
C24 H24 . 0.9300 ?
C25 N2 . 1.345(5) ?
C25 C26 . 1.501(6) ?
C26 C27 . 1.511(6) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 N1 . 1.493(5) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C31 N3 . 1.349(5) ?
C31 C32 . 1.363(6) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.380(7) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.366(7) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.392(6) ?
C34 H34 . 0.9300 ?
C35 N3 . 1.349(5) ?
C35 C36 . 1.489(6) ?
C36 C37 . 1.515(7) ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C37 N1 . 1.499(5) ?
C37 H37A . 0.9700 ?
C37 H37B . 0.9700 ?
N4 O5 . 1.200(6) ?
N4 O3 . 1.205(6) ?
N4 O4 . 1.216(6) ?
Ni1 O1 . 2.014(3) y
Ni1 O1 3_656 2.107(2) y
Ni1 O2 . 2.065(3) y
Ni1 N1 . 2.122(3) y
Ni1 N2 . 2.189(3) y
Ni1 N3 . 2.189(3) y
Ni1 Ni1 3_656 3.235(1) y
O(1) O(1) 3_656 2.552(3) y
O2 H2A . 0.83(6) ?
O2 H2B . 0.73(6) ?
O6 H6A . 0.75(9) ?
O6 H6B . 0.73(8) ?
O7 H7A . 0.91(10) ?
O7 H7B . 0.73(6) ?
C3 . H3 0.93 ?
C4 . H4 0.93 ?
C5 . H5 0.93 ?
C6 . H6 0.93 ?
C21 . H21 0.93 ?
C22 . H22 0.93 ?
C23 . H23 0.93 ?
C24 . H24 0.93 ?
C26 . H26A 0.97 ?
C26 . H26B 0.97 ?
C27 . H27A 0.97 ?
C27 . H27B 0.97 ?
C31 . H31 0.93 ?
C32 . H32 0.93 ?
H33 . C33 0.93 ?
C34 . H34 0.93 ?
C36 . H36A 0.97 ?
C36 . H36B 0.97 ?
C37 . H37A 0.97 ?
C37 . H37B 0.97 ?
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
O2 H2A O7 . 0.83(6) 1.90(6) 2.726(6) 173(6)
O2 H2B O6 . 0.73(6) 2.01(6) 2.717(7) 163(6)
O6 H6A O4 3_556 0.75(9) 2.38(9) 3.101(10) 161(10)
O6 H6B O5 1_545 0.73(8) 2.20(8) 2.909(11) 163(10)
O7 H7A O4 2_545 0.91(10) 2.26(10) 3.071(8) 149(9)
O7 H7B O3 1_545 0.73(6) 2.19(7) 2.909(8) 172(7)
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 C1 C2 C3 . . -179.7(3)
C6 C1 C2 C3 . . 0.3(5)
O1 C1 C2 N1 . . 1.9(5)
C6 C1 C2 N1 . . -178.0(3)
C1 C2 C3 C4 . . 0.6(6)
N1 C2 C3 C4 . . 178.8(4)
C2 C3 C4 C5 . . -1.5(7)
C3 C4 C5 C6 . . 1.5(7)
C4 C5 C6 C1 . . -0.6(6)
O1 C1 C6 C5 . . 179.8(3)
C2 C1 C6 C5 . . -0.3(5)
N2 C21 C22 C23 . . -1.3(7)
C21 C22 C23 C24 . . -1.3(7)
C22 C23 C24 C25 . . 2.0(7)
C23 C24 C25 N2 . . -0.3(6)
C23 C24 C25 C26 . . 178.8(4)
N2 C25 C26 C27 . . -31.4(5)
C24 C25 C26 C27 . . 149.5(4)
C25 C26 C27 N1 . . 73.4(5)
N3 C31 C32 C33 . . -0.6(8)
C31 C32 C33 C34 . . 0.1(8)
C32 C33 C34 C35 . . 0.2(8)
C33 C34 C35 N3 . . -0.3(7)
C33 C34 C35 C36 . . 179.3(5)
N3 C35 C36 C37 . . 49.9(6)
C34 C35 C36 C37 . . -129.7(4)
C35 C36 C37 N1 . . -84.3(5)
C3 C2 N1 C27 . . 57.3(5)
C1 C2 N1 C27 . . -124.5(3)
C3 C2 N1 C37 . . -60.7(5)
C1 C2 N1 C37 . . 117.6(4)
C3 C2 N1 Ni1 . . 178.5(3)
C1 C2 N1 Ni1 . . -3.2(4)
C26 C27 N1 C2 . . 48.8(4)
C26 C27 N1 C37 . . 169.3(4)
C26 C27 N1 Ni1 . . -69.8(4)
C36 C37 N1 C2 . . -56.3(5)
C36 C37 N1 C27 . . -177.5(4)
C36 C37 N1 Ni1 . . 61.7(4)
C22 C21 N2 C25 . . 2.9(6)
C22 C21 N2 Ni1 . . -176.7(4)
C24 C25 N2 C21 . . -2.1(6)
C26 C25 N2 C21 . . 178.8(4)
C24 C25 N2 Ni1 . . 177.5(3)
C26 C25 N2 Ni1 . . -1.7(5)
C34 C35 N3 C31 . . -0.1(6)
C36 C35 N3 C31 . . -179.7(4)
C34 C35 N3 Ni1 . . 172.1(3)
C36 C35 N3 Ni1 . . -7.5(6)
C32 C31 N3 C35 . . 0.5(7)
C32 C31 N3 Ni1 . . -172.4(4)
C6 C1 O1 Ni1 . . -179.4(3)
C2 C1 O1 Ni1 . . 0.7(4)
C6 C1 O1 Ni1 . 3_656 -2.7(6)
C2 C1 O1 Ni1 . 3_656 177.4(3)
C1 O1 Ni1 O1 . 3_656 178.0(3)
Ni1 O1 Ni1 O1 3_656 3_656 0.0
C1 O1 Ni1 N1 . . -1.9(2)
Ni1 O1 Ni1 N1 3_656 . -179.95(13)
C1 O1 Ni1 N2 . . 88.3(2)
Ni1 O1 Ni1 N2 3_656 . -89.73(12)
C1 O1 Ni1 N3 . . -93.9(2)
Ni1 O1 Ni1 N3 3_656 . 88.06(13)
C2 N1 Ni1 O1 . . 2.7(2)
C27 N1 Ni1 O1 . . 124.3(3)
C37 N1 Ni1 O1 . . -117.7(3)
C2 N1 Ni1 O2 . . -174.1(2)
C27 N1 Ni1 O2 . . -52.4(3)
C37 N1 Ni1 O2 . . 65.6(3)
C2 N1 Ni1 O1 . 3_656 2.5(5)
C27 N1 Ni1 O1 . 3_656 124.2(3)
C37 N1 Ni1 O1 . 3_656 -117.8(4)
C2 N1 Ni1 N2 . . -90.2(2)
C27 N1 Ni1 N2 . . 31.4(3)
C37 N1 Ni1 N2 . . 149.4(3)
C2 N1 Ni1 N3 . . 101.1(2)
C27 N1 Ni1 N3 . . -137.2(3)
C37 N1 Ni1 N3 . . -19.2(3)
C21 N2 Ni1 O1 . . 97.4(3)
C25 N2 Ni1 O1 . . -82.2(3)
C21 N2 Ni1 O2 . . -84.1(3)
C25 N2 Ni1 O2 . . 96.3(3)
C21 N2 Ni1 O1 . 3_656 20.9(3)
C25 N2 Ni1 O1 . 3_656 -158.7(3)
C21 N2 Ni1 N1 . . -179.5(3)
C25 N2 Ni1 N1 . . 0.9(3)
C21 N2 Ni1 N3 . . -72.0(6)
C25 N2 Ni1 N3 . . 108.5(6)
C35 N3 Ni1 O1 . . 77.2(3)
C31 N3 Ni1 O1 . . -110.7(3)
C35 N3 Ni1 O2 . . -101.5(3)
C31 N3 Ni1 O2 . . 70.6(3)
C35 N3 Ni1 O1 . 3_656 153.5(3)
C31 N3 Ni1 O1 . 3_656 -34.3(3)
C35 N3 Ni1 N1 . . -6.3(3)
C31 N3 Ni1 N1 . . 165.8(3)
C35 N3 Ni1 N2 . . -113.6(6)
C31 N3 Ni1 N2 . . 58.5(7)
