#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/99/2219932.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_2219932
loop_
_publ_author_name
'Wang, Feng-Qin'
'Zhang, Yuan-Fang'
_publ_section_title
;
 Aqua(2,2'-bipyridyl)(pyrazine-2,6-dicarboxylato)nickel(II)
 1.25-hydrate
;
_journal_coeditor_code           LH2711
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1480
_journal_page_last               m1481
_journal_paper_doi               10.1107/S1600536808034806
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ni (C6 H2 N2 O4) (C10 H8 N2) (H2 O)], 1.25H2 O'
_chemical_formula_moiety         'C16 H12 N4 Ni O5, 1.25(H2 O)'
_chemical_formula_sum            'C16 H14.5 N4 Ni O6.25'
_chemical_formula_weight         421.5
_chemical_name_systematic
;
Aqua(2,2'-bipyridyl)(pyrazine-2,6-dicarboxylato)nickel(II) 1.25-hydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.015(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.7616(12)
_cell_length_b                   14.8677(17)
_cell_length_c                   21.933(2)
_cell_measurement_reflns_used    5479
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.41
_cell_volume                     3444.6(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19122
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0373
_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)+(0.042P)²+1.0664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                4740
_reflns_number_total             7030
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2711.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        3444.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219932
_cod_database_fobs_code          2219932
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
Ni Ni1 0.49882(4) 0.13832(3) 0.158117(18) 0.04624(12) Uani d . 1
Ni Ni2 0.90485(4) 0.54725(3) 0.148920(17) 0.04493(12) Uani d . 1
O O1 0.69996(19) 0.12922(15) 0.15470(9) 0.0509(5) Uani d . 1
O O2 0.8901(2) 0.17207(17) 0.20621(11) 0.0627(6) Uani d . 1
O O3 0.3425(2) 0.17792(16) 0.19965(11) 0.0613(6) Uani d . 1
O O4 0.2998(2) 0.24476(17) 0.28546(13) 0.0739(7) Uani d . 1
O O5 0.52042(19) 0.01499(15) 0.20153(10) 0.0557(6) Uani d . 1
H H5A 0.4525 -0.0041 0.2114 0.067 Uiso d R 1
H H5B 0.5869 0.0128 0.2292 0.067 Uiso d R 1
O O6 1.10272(19) 0.54558(15) 0.15004(9) 0.0504(5) Uani d . 1
O O7 1.2852(2) 0.49209(17) 0.20287(10) 0.0633(6) Uani d . 1
O O8 0.73667(19) 0.51540(15) 0.18615(10) 0.0556(5) Uani d . 1
O O9 0.6790(2) 0.44246(16) 0.26578(12) 0.0682(7) Uani d . 1
O O10 0.91729(19) 0.66902(14) 0.19526(9) 0.0529(5) Uani d . 1
H H10A 0.9788 0.6685 0.2263 0.063 Uiso d R 1
H H10B 0.8466 0.6873 0.2031 0.063 Uiso d R 1
N N1 0.5827(2) 0.20244(16) 0.23439(11) 0.0444(6) Uani d . 1
N N2 0.6981(3) 0.26952(19) 0.34744(12) 0.0604(7) Uani d . 1
N N3 0.4080(3) 0.07653(18) 0.07857(12) 0.0550(7) Uani d . 1
N N4 0.4885(2) 0.24284(18) 0.09517(12) 0.0519(6) Uani d . 1
N N5 0.9733(2) 0.48052(16) 0.22650(11) 0.0442(6) Uani d . 1
N N6 1.0718(3) 0.4020(2) 0.33821(12) 0.0604(7) Uani d . 1
N N7 0.8681(2) 0.43822(17) 0.08934(11) 0.0461(6) Uani d . 1
N N8 0.8626(2) 0.61198(18) 0.06530(11) 0.0489(6) Uani d . 1
C C1 0.7726(3) 0.1651(2) 0.19953(14) 0.0473(7) Uani d . 1
C C2 0.7088(3) 0.2040(2) 0.24956(13) 0.0438(7) Uani d . 1
C C3 0.7649(3) 0.2362(2) 0.30740(14) 0.0534(8) Uani d . 1
H H3 0.8527 0.2345 0.3188 0.064 Uiso calc R 1
C C4 0.5734(4) 0.2687(2) 0.32989(16) 0.0594(9) Uani d . 1
H H4 0.5244 0.2930 0.3564 0.071 Uiso calc R 1
C C5 0.5125(3) 0.2329(2) 0.27347(14) 0.0496(7) Uani d . 1
C C6 0.3719(3) 0.2181(2) 0.25151(18) 0.0577(8) Uani d . 1
C C7 0.3595(4) -0.0066(3) 0.07472(19) 0.0750(11) Uani d . 1
H H7 0.3617 -0.0396 0.1110 0.090 Uiso calc R 1
C C8 0.3065(4) -0.0447(3) 0.0188(2) 0.0921(14) Uani d . 1
H H8 0.2738 -0.1027 0.0173 0.111 Uiso calc R 1
C C9 0.3022(4) 0.0034(3) -0.0349(2) 0.0946(15) Uani d . 1
H H9 0.2684 -0.0219 -0.0733 0.114 Uiso calc R 1
C C10 0.3488(4) 0.0897(3) -0.03107(17) 0.0792(12) Uani d . 1
H H10 0.3449 0.1240 -0.0668 0.095 Uiso calc R 1
C C11 0.4016(3) 0.1253(2) 0.02637(15) 0.0570(8) Uani d . 1
C C12 0.4508(3) 0.2175(2) 0.03524(14) 0.0534(8) Uani d . 1
C C13 0.4574(3) 0.2769(3) -0.01248(17) 0.0683(10) Uani d . 1
H H13 0.4313 0.2588 -0.0535 0.082 Uiso calc R 1
C C14 0.5023(4) 0.3625(3) 0.00065(19) 0.0726(11) Uani d . 1
H H14 0.5083 0.4025 -0.0313 0.087 Uiso calc R 1
C C15 0.5384(4) 0.3881(3) 0.06166(19) 0.0695(10) Uani d . 1
H H15 0.5675 0.4461 0.0718 0.083 Uiso calc R 1
C C16 0.5307(3) 0.3264(2) 0.10734(17) 0.0586(8) Uani d . 1
H H16 0.5560 0.3437 0.1486 0.070 Uiso calc R 1
C C17 1.1696(3) 0.5046(2) 0.19481(14) 0.0476(7) Uani d . 1
C C18 1.0976(3) 0.4675(2) 0.24250(13) 0.0453(7) Uani d . 1
C C19 1.1455(3) 0.4261(2) 0.29852(15) 0.0552(8) Uani d . 1
H H19 1.2319 0.4146 0.3089 0.066 Uiso calc R 1
C C20 0.9481(3) 0.4179(2) 0.32100(15) 0.0548(8) Uani d . 1
H H20 0.8947 0.4032 0.3482 0.066 Uiso calc R 1
C C21 0.8961(3) 0.4554(2) 0.26393(14) 0.0461(7) Uani d . 1
C C22 0.7577(3) 0.4730(2) 0.23687(16) 0.0504(7) Uani d . 1
C C23 0.8701(3) 0.3514(2) 0.10518(15) 0.0541(8) Uani d . 1
H H23 0.8893 0.3365 0.1471 0.065 Uiso calc R 1
C C24 0.8451(3) 0.2828(2) 0.06233(16) 0.0604(9) Uani d . 1
H H24 0.8468 0.2230 0.0748 0.072 Uiso calc R 1
C C25 0.8175(3) 0.3058(2) 0.00035(15) 0.0626(9) Uani d . 1
H H25 0.8008 0.2611 -0.0298 0.075 Uiso calc R 1
C C26 0.8147(3) 0.3947(2) -0.01701(15) 0.0574(8) Uani d . 1
H H26 0.7963 0.4106 -0.0588 0.069 Uiso calc R 1
C C27 0.8394(3) 0.4604(2) 0.02840(14) 0.0468(7) Uani d . 1
C C28 0.8390(3) 0.5577(2) 0.01516(13) 0.0469(7) Uani d . 1
C C29 0.8194(3) 0.5928(3) -0.04470(15) 0.0605(9) Uani d . 1
H H29 0.7997 0.5548 -0.0788 0.073 Uiso calc R 1
C C30 0.8294(3) 0.6840(3) -0.05311(18) 0.0685(10) Uani d . 1
H H30 0.8159 0.7084 -0.0929 0.082 Uiso calc R 1
C C31 0.8596(3) 0.7385(3) -0.00193(18) 0.0658(10) Uani d . 1
H H31 0.8712 0.7999 -0.0066 0.079 Uiso calc R 1
C C32 0.8723(3) 0.7013(2) 0.05624(17) 0.0585(8) Uani d . 1
H H32 0.8882 0.7391 0.0907 0.070 Uiso calc R 1
O O11 0.4752(3) 0.56707(19) 0.13832(11) 0.0797(8) Uani d . 1
H H11A 0.4192 0.5445 0.1563 0.096 Uiso d R 1
H H11B 0.5514 0.5504 0.1514 0.096 Uiso d R 1
O O12 0.0915(3) 0.1333(3) 0.13827(16) 0.1178(12) Uani d . 1
H H12A 0.1599 0.1044 0.1505 0.141 Uiso d R 1
H H12B 0.0622 0.1114 0.1026 0.141 Uiso d R 1
O O13 0.0028(10) 0.0642(8) 0.0279(6) 0.235(6) Uani d P 0.50
H H13A 0.0350 0.0114 0.0331 0.282 Uiso d PR 0.50
H H13B -0.0776 0.0627 0.0204 0.282 Uiso d PR 0.50
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
_geom_angle_publ_flag
N1 Ni1 N3 177.78(11) n
N1 Ni1 O5 92.57(9) n
N3 Ni1 O5 89.30(10) n
N1 Ni1 N4 99.17(10) n
N3 Ni1 N4 79.18(11) n
O5 Ni1 N4 164.84(10) n
N1 Ni1 O3 77.15(9) n
N3 Ni1 O3 101.53(10) n
O5 Ni1 O3 94.39(9) n
N4 Ni1 O3 97.53(10) n
N1 Ni1 O1 76.38(9) n
N3 Ni1 O1 104.94(9) n
O5 Ni1 O1 86.31(8) n
N4 Ni1 O1 87.17(9) n
O3 Ni1 O1 153.53(8) n
N5 Ni2 N8 170.60(10) n
N5 Ni2 O10 92.16(9) n
N8 Ni2 O10 90.64(9) n
N5 Ni2 N7 98.30(10) n
N8 Ni2 N7 79.60(10) n
O10 Ni2 N7 168.92(9) n
N5 Ni2 O6 77.14(9) n
N8 Ni2 O6 93.80(9) n
O10 Ni2 O6 91.94(8) n
N7 Ni2 O6 93.92(9) n
N5 Ni2 O8 76.62(9) n
N8 Ni2 O8 112.40(9) n
O10 Ni2 O8 89.23(8) n
N7 Ni2 O8 89.66(9) n
O6 Ni2 O8 153.76(8) n
C1 O1 Ni1 114.87(19) ?
C6 O3 Ni1 115.4(2) ?
Ni1 O5 H5A 112.9 ?
Ni1 O5 H5B 111.8 ?
H5A O5 H5B 117.0 ?
C17 O6 Ni2 115.92(19) ?
C22 O8 Ni2 114.71(19) ?
Ni2 O10 H10A 110.5 ?
Ni2 O10 H10B 113.6 ?
H10A O10 H10B 115.2 ?
C5 N1 C2 120.7(3) ?
C5 N1 Ni1 119.0(2) ?
C2 N1 Ni1 119.7(2) ?
C4 N2 C3 116.7(3) ?
C7 N3 C11 119.2(3) ?
C7 N3 Ni1 125.8(3) ?
C11 N3 Ni1 115.0(2) ?
C16 N4 C12 118.8(3) ?
C16 N4 Ni1 126.5(2) ?
C12 N4 Ni1 114.0(2) ?
C21 N5 C18 120.8(3) ?
C21 N5 Ni2 119.8(2) ?
C18 N5 Ni2 119.2(2) ?
C20 N6 C19 117.0(3) ?
C23 N7 C27 118.8(3) ?
C23 N7 Ni2 126.9(2) ?
C27 N7 Ni2 114.3(2) ?
C28 N8 C32 118.5(3) ?
C28 N8 Ni2 115.2(2) ?
C32 N8 Ni2 125.8(2) ?
O2 C1 O1 126.4(3) ?
O2 C1 C2 118.2(3) ?
O1 C1 C2 115.4(3) ?
N1 C2 C3 118.7(3) ?
N1 C2 C1 113.1(2) ?
C3 C2 C1 128.2(3) ?
N2 C3 C2 122.6(3) ?
N2 C3 H3 118.7 ?
C2 C3 H3 118.7 ?
N2 C4 C5 122.8(3) ?
N2 C4 H4 118.6 ?
C5 C4 H4 118.6 ?
N1 C5 C4 118.4(3) ?
N1 C5 C6 113.8(3) ?
C4 C5 C6 127.6(3) ?
O4 C6 O3 127.7(3) ?
O4 C6 C5 117.7(3) ?
O3 C6 C5 114.6(3) ?
N3 C7 C8 121.8(4) ?
N3 C7 H7 119.1 ?
C8 C7 H7 119.1 ?
C9 C8 C7 119.6(4) ?
C9 C8 H8 120.2 ?
C7 C8 H8 120.2 ?
C8 C9 C10 118.8(4) ?
C8 C9 H9 120.6 ?
C10 C9 H9 120.6 ?
C9 C10 C11 119.6(4) ?
C9 C10 H10 120.2 ?
C11 C10 H10 120.2 ?
N3 C11 C10 120.9(4) ?
N3 C11 C12 115.6(3) ?
C10 C11 C12 123.5(3) ?
N4 C12 C13 120.6(3) ?
N4 C12 C11 115.0(3) ?
C13 C12 C11 124.4(3) ?
C14 C13 C12 120.0(4) ?
C14 C13 H13 120.0 ?
C12 C13 H13 120.0 ?
C13 C14 C15 119.0(4) ?
C13 C14 H14 120.5 ?
C15 C14 H14 120.5 ?
C16 C15 C14 118.7(4) ?
C16 C15 H15 120.6 ?
C14 C15 H15 120.6 ?
N4 C16 C15 122.9(3) ?
N4 C16 H16 118.6 ?
C15 C16 H16 118.6 ?
O7 C17 O6 126.4(3) ?
O7 C17 C18 118.6(3) ?
O6 C17 C18 115.0(3) ?
N5 C18 C19 119.0(3) ?
N5 C18 C17 112.6(3) ?
C19 C18 C17 128.4(3) ?
N6 C19 C18 122.2(3) ?
N6 C19 H19 118.9 ?
C18 C19 H19 118.9 ?
N6 C20 C21 122.3(3) ?
N6 C20 H20 118.8 ?
C21 C20 H20 118.8 ?
N5 C21 C20 118.6(3) ?
N5 C21 C22 113.1(3) ?
C20 C21 C22 128.2(3) ?
O9 C22 O8 127.6(3) ?
O9 C22 C21 116.9(3) ?
O8 C22 C21 115.4(3) ?
N7 C23 C24 123.1(3) ?
N7 C23 H23 118.4 ?
C24 C23 H23 118.4 ?
C23 C24 C25 117.8(3) ?
C23 C24 H24 121.1 ?
C25 C24 H24 121.1 ?
C26 C25 C24 120.1(3) ?
C26 C25 H25 120.0 ?
C24 C25 H25 120.0 ?
C25 C26 C27 119.2(3) ?
C25 C26 H26 120.4 ?
C27 C26 H26 120.4 ?
N7 C27 C26 121.0(3) ?
N7 C27 C28 115.1(3) ?
C26 C27 C28 123.9(3) ?
N8 C28 C29 121.1(3) ?
N8 C28 C27 115.7(3) ?
C29 C28 C27 123.2(3) ?
C30 C29 C28 119.6(3) ?
C30 C29 H29 120.2 ?
C28 C29 H29 120.2 ?
C31 C30 C29 119.0(3) ?
C31 C30 H30 120.5 ?
C29 C30 H30 120.5 ?
C30 C31 C32 119.2(3) ?
C30 C31 H31 120.4 ?
C32 C31 H31 120.4 ?
N8 C32 C31 122.4(3) ?
N8 C32 H32 118.8 ?
C31 C32 H32 118.8 ?
H11A O11 H11B 116.8 ?
H12A O12 H12B 104.0 ?
H13A O13 H13B 111.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N1 1.986(2) y
Ni1 N3 2.047(3) y
Ni1 O5 2.059(2) y
Ni1 N4 2.067(3) y
Ni1 O3 2.143(2) y
Ni1 O1 2.184(2) y
Ni2 N5 1.986(2) y
Ni2 N8 2.044(2) y
Ni2 O10 2.068(2) y
Ni2 N7 2.072(2) y
Ni2 O6 2.125(2) y
Ni2 O8 2.175(2) y
O1 C1 1.253(4) ?
O2 C1 1.249(4) ?
O3 C6 1.270(4) ?
O4 C6 1.238(4) ?
O5 H5A 0.8500 ?
O5 H5B 0.8460 ?
O6 C17 1.258(4) ?
O7 C17 1.237(3) ?
O8 C22 1.261(4) ?
O9 C22 1.237(4) ?
O10 H10A 0.8543 ?
O10 H10B 0.8555 ?
N1 C5 1.326(4) ?
N1 C2 1.334(4) ?
N2 C4 1.324(4) ?
N2 C3 1.332(4) ?
N3 C7 1.339(4) ?
N3 C11 1.346(4) ?
N4 C16 1.332(4) ?
N4 C12 1.353(4) ?
N5 C21 1.328(4) ?
N5 C18 1.331(4) ?
N6 C20 1.334(4) ?
N6 C19 1.334(4) ?
N7 C23 1.337(4) ?
N7 C27 1.354(4) ?
N8 C28 1.348(4) ?
N8 C32 1.350(4) ?
C1 C2 1.515(4) ?
C2 C3 1.382(4) ?
C3 H3 0.9300 ?
C4 C5 1.390(4) ?
C4 H4 0.9300 ?
C5 C6 1.514(5) ?
C7 C8 1.373(5) ?
C7 H7 0.9300 ?
C8 C9 1.371(6) ?
C8 H8 0.9300 ?
C9 C10 1.374(6) ?
C9 H9 0.9300 ?
C10 C11 1.384(5) ?
C10 H10 0.9300 ?
C11 C12 1.470(5) ?
C12 C13 1.381(5) ?
C13 C14 1.373(5) ?
C13 H13 0.9300 ?
C14 C15 1.374(5) ?
C14 H14 0.9300 ?
C15 C16 1.372(5) ?
C15 H15 0.9300 ?
C16 H16 0.9300 ?
C17 C18 1.519(4) ?
C18 C19 1.383(4) ?
C19 H19 0.9300 ?
C20 C21 1.387(4) ?
C20 H20 0.9300 ?
C21 C22 1.517(4) ?
C23 C24 1.377(4) ?
C23 H23 0.9300 ?
C24 C25 1.378(5) ?
C24 H24 0.9300 ?
C25 C26 1.375(5) ?
C25 H25 0.9300 ?
C26 C27 1.384(4) ?
C26 H26 0.9300 ?
C27 C28 1.475(4) ?
C28 C29 1.391(4) ?
C29 C30 1.376(5) ?
C29 H29 0.9300 ?
C30 C31 1.372(5) ?
C30 H30 0.9300 ?
C31 C32 1.373(5) ?
C31 H31 0.9300 ?
C32 H32 0.9300 ?
O11 H11A 0.8487 ?
O11 H11B 0.8527 ?
O12 H12A 0.8501 ?
O12 H12B 0.8505 ?
O13 H13A 0.8562 ?
O13 H13B 0.8500 ?
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
C32 H32 O10 . 0.93 2.48 3.033(4) 117.9
C31 H31 O13 3_665 0.93 2.53 3.384(11) 153.4
C29 H29 O6 3_765 0.93 2.53 3.318(4) 142.9
C26 H26 O6 3_765 0.93 2.54 3.329(4) 143.1
C14 H14 O11 3_665 0.93 2.43 3.275(5) 150.9
C9 H9 O1 3_655 0.93 2.47 3.281(5) 146.3
C7 H7 O5 . 0.93 2.50 3.000(4) 114.3
O13 H13A O13 3 0.86 1.73 2.26(2) 117.5
O12 H12B O13 . 0.85 1.79 2.636(12) 179.1
O12 H12A O3 . 0.85 2.33 2.856(4) 120.8
O11 H11B O8 . 0.85 2.06 2.912(3) 177.1
O11 H11A O7 1_455 0.85 2.07 2.921(4) 178.0
O10 H10B O4 2_655 0.86 1.85 2.699(3) 170.4
O10 H10A O2 2_755 0.85 1.84 2.694(3) 177.7
O5 H5B O7 2_745 0.85 1.85 2.686(3) 168.9
O5 H5A O9 2_645 0.85 1.78 2.621(3) 172.5
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
N1 Ni1 O1 C1 0.7(2)
N3 Ni1 O1 C1 178.8(2)
O5 Ni1 O1 C1 -92.9(2)
N4 Ni1 O1 C1 100.8(2)
O3 Ni1 O1 C1 -0.4(3)
N1 Ni1 O3 C6 -2.6(2)
N3 Ni1 O3 C6 179.2(2)
O5 Ni1 O3 C6 89.0(2)
N4 Ni1 O3 C6 -100.3(2)
O1 Ni1 O3 C6 -1.5(4)
N5 Ni2 O6 C17 1.5(2)
N8 Ni2 O6 C17 -175.9(2)
O10 Ni2 O6 C17 93.3(2)
N7 Ni2 O6 C17 -96.1(2)
O8 Ni2 O6 C17 1.1(3)
N5 Ni2 O8 C22 0.8(2)
N8 Ni2 O8 C22 178.0(2)
O10 Ni2 O8 C22 -91.6(2)
N7 Ni2 O8 C22 99.4(2)
O6 Ni2 O8 C22 1.2(3)
O5 Ni1 N1 C5 -90.7(2)
N4 Ni1 N1 C5 98.9(2)
O3 Ni1 N1 C5 3.2(2)
O1 Ni1 N1 C5 -176.3(2)
O5 Ni1 N1 C2 80.6(2)
N4 Ni1 N1 C2 -89.8(2)
O3 Ni1 N1 C2 174.5(2)
O1 Ni1 N1 C2 -5.0(2)
O5 Ni1 N3 C7 16.3(3)
N4 Ni1 N3 C7 -173.6(3)
O3 Ni1 N3 C7 -78.0(3)
O1 Ni1 N3 C7 102.3(3)
O5 Ni1 N3 C11 -161.8(2)
N4 Ni1 N3 C11 8.3(2)
O3 Ni1 N3 C11 103.9(2)
O1 Ni1 N3 C11 -75.8(2)
N1 Ni1 N4 C16 0.7(3)
N3 Ni1 N4 C16 179.2(3)
O5 Ni1 N4 C16 -139.6(3)
O3 Ni1 N4 C16 78.8(3)
O1 Ni1 N4 C16 -75.0(3)
N1 Ni1 N4 C12 171.0(2)
N3 Ni1 N4 C12 -10.5(2)
O5 Ni1 N4 C12 30.7(5)
O3 Ni1 N4 C12 -110.8(2)
O1 Ni1 N4 C12 95.3(2)
O10 Ni2 N5 C21 84.3(2)
N7 Ni2 N5 C21 -92.1(2)
O6 Ni2 N5 C21 175.8(2)
O8 Ni2 N5 C21 -4.4(2)
O10 Ni2 N5 C18 -90.8(2)
N7 Ni2 N5 C18 92.9(2)
O6 Ni2 N5 C18 0.7(2)
O8 Ni2 N5 C18 -179.5(2)
N5 Ni2 N7 C23 10.9(3)
N8 Ni2 N7 C23 -178.4(3)
O10 Ni2 N7 C23 -149.8(4)
O6 Ni2 N7 C23 88.4(3)
O8 Ni2 N7 C23 -65.5(3)
N5 Ni2 N7 C27 -169.2(2)
N8 Ni2 N7 C27 1.6(2)
O10 Ni2 N7 C27 30.2(6)
O6 Ni2 N7 C27 -91.6(2)
O8 Ni2 N7 C27 114.4(2)
O10 Ni2 N8 C28 -177.6(2)
N7 Ni2 N8 C28 -2.9(2)
O6 Ni2 N8 C28 90.4(2)
O8 Ni2 N8 C28 -88.2(2)
O10 Ni2 N8 C32 11.3(3)
N7 Ni2 N8 C32 -174.0(3)
O6 Ni2 N8 C32 -80.7(3)
O8 Ni2 N8 C32 100.7(3)
Ni1 O1 C1 O2 -176.4(2)
Ni1 O1 C1 C2 3.1(3)
C5 N1 C2 C3 1.3(4)
Ni1 N1 C2 C3 -169.8(2)
C5 N1 C2 C1 179.1(3)
Ni1 N1 C2 C1 7.9(3)
O2 C1 C2 N1 172.5(3)
O1 C1 C2 N1 -7.0(4)
O2 C1 C2 C3 -10.0(5)
O1 C1 C2 C3 170.5(3)
C4 N2 C3 C2 1.5(5)
N1 C2 C3 N2 -3.1(5)
C1 C2 C3 N2 179.5(3)
C3 N2 C4 C5 1.7(5)
C2 N1 C5 C4 1.7(4)
Ni1 N1 C5 C4 172.9(2)
C2 N1 C5 C6 -174.5(3)
Ni1 N1 C5 C6 -3.3(3)
N2 C4 C5 N1 -3.4(5)
N2 C4 C5 C6 172.2(3)
Ni1 O3 C6 O4 -177.4(3)
Ni1 O3 C6 C5 1.7(4)
N1 C5 C6 O4 -180.0(3)
C4 C5 C6 O4 4.2(5)
N1 C5 C6 O3 0.9(4)
C4 C5 C6 O3 -174.9(3)
C11 N3 C7 C8 1.9(6)
Ni1 N3 C7 C8 -176.1(3)
N3 C7 C8 C9 -0.3(7)
C7 C8 C9 C10 -1.4(7)
C8 C9 C10 C11 1.6(7)
C7 N3 C11 C10 -1.8(5)
Ni1 N3 C11 C10 176.5(3)
C7 N3 C11 C12 176.8(3)
Ni1 N3 C11 C12 -5.0(4)
C9 C10 C11 N3 0.0(6)
C9 C10 C11 C12 -178.4(4)
C16 N4 C12 C13 0.8(5)
Ni1 N4 C12 C13 -170.4(2)
C16 N4 C12 C11 -177.9(3)
Ni1 N4 C12 C11 10.9(3)
N3 C11 C12 N4 -4.1(4)
C10 C11 C12 N4 174.4(3)
N3 C11 C12 C13 177.3(3)
C10 C11 C12 C13 -4.2(5)
N4 C12 C13 C14 0.0(5)
C11 C12 C13 C14 178.5(3)
C12 C13 C14 C15 -1.1(6)
C13 C14 C15 C16 1.4(6)
C12 N4 C16 C15 -0.4(5)
Ni1 N4 C16 C15 169.5(3)
C14 C15 C16 N4 -0.7(6)
Ni2 O6 C17 O7 176.5(3)
Ni2 O6 C17 C18 -3.2(3)
C21 N5 C18 C19 0.9(4)
Ni2 N5 C18 C19 175.9(2)
C21 N5 C18 C17 -177.4(3)
Ni2 N5 C18 C17 -2.5(3)
O7 C17 C18 N5 -176.0(3)
O6 C17 C18 N5 3.7(4)
O7 C17 C18 C19 5.8(5)
O6 C17 C18 C19 -174.5(3)
C20 N6 C19 C18 1.4(5)
N5 C18 C19 N6 -2.8(5)
C17 C18 C19 N6 175.3(3)
C19 N6 C20 C21 1.7(5)
C18 N5 C21 C20 2.1(4)
Ni2 N5 C21 C20 -172.9(2)
C18 N5 C21 C22 -178.2(3)
Ni2 N5 C21 C22 6.9(3)
N6 C20 C21 N5 -3.5(5)
N6 C20 C21 C22 176.8(3)
Ni2 O8 C22 O9 -175.5(3)
Ni2 O8 C22 C21 2.4(3)
N5 C21 C22 O9 172.2(3)
C20 C21 C22 O9 -8.1(5)
N5 C21 C22 O8 -5.9(4)
C20 C21 C22 O8 173.9(3)
C27 N7 C23 C24 0.5(5)
Ni2 N7 C23 C24 -179.6(2)
N7 C23 C24 C25 0.3(5)
C23 C24 C25 C26 -0.5(5)
C24 C25 C26 C27 -0.2(5)
C23 N7 C27 C26 -1.1(4)
Ni2 N7 C27 C26 178.9(2)
C23 N7 C27 C28 179.8(3)
Ni2 N7 C27 C28 -0.1(3)
C25 C26 C27 N7 1.0(5)
C25 C26 C27 C28 179.9(3)
C32 N8 C28 C29 -2.8(4)
Ni2 N8 C28 C29 -174.6(2)
C32 N8 C28 C27 175.5(3)
Ni2 N8 C28 C27 3.6(3)
N7 C27 C28 N8 -2.3(4)
C26 C27 C28 N8 178.7(3)
N7 C27 C28 C29 175.9(3)
C26 C27 C28 C29 -3.1(5)
N8 C28 C29 C30 2.7(5)
C27 C28 C29 C30 -175.4(3)
C28 C29 C30 C31 0.5(5)
C29 C30 C31 C32 -3.4(5)
C28 N8 C32 C31 -0.3(5)
Ni2 N8 C32 C31 170.5(3)
C30 C31 C32 N8 3.5(5)
