#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/81/2228166.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_2228166
loop_
_publ_author_name
'Fang, Zhi-li'
'Wang, Jun'
_publ_section_title
;
 Diaquabis(1,10-phenanthroline)nickel(II)
 tetrakis(cyanido-κC)nickelate(II) tetrahydrofuran solvate
 monohydrate
;
_journal_coeditor_code           ZL2307
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1285
_journal_paper_doi               10.1107/S1600536810036974
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ni (C12 H8 N2)2 (H2 O)2] [Ni (C N)4], C4 H8 O, H2 O'
_chemical_formula_moiety
'C24 H20 N4 Ni O2 2+, C4 N4 Ni 2-, C4 H8 O, H2 O'
_chemical_formula_sum            'C32 H30 N8 Ni2 O4'
_chemical_formula_weight         708.06
_chemical_name_systematic
;
Diaquabis(1,10-phenanthroline)nickel(II)
tetrakis(cyanido-κC)nickelate(II)
tetrahydrofuran solvate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.189(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4623(3)
_cell_length_b                   14.3184(4)
_cell_length_c                   19.2329(4)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.25
_cell_volume                     3155.86(14)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29619
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.8071
_exptl_absorpt_correction_T_min  0.7462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6199
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0481
_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)+(0.0447P)²+1.0970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                3756
_reflns_number_total             6199
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2307.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228166
_cod_database_fobs_code          2228166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.73838(4) 0.17737(3) 0.04274(2) 0.03482(15) Uani d . 1 . .
Ni Ni2 0.48209(5) 0.20766(4) 0.79200(3) 0.04305(17) Uani d . 1 . .
C C1 0.4836(4) 0.1426(3) 0.0908(2) 0.0572(12) Uani d . 1 . .
H H1 0.4828 0.0911 0.0613 0.069 Uiso calc R 1 . .
C C2 0.3846(4) 0.1617(4) 0.1285(3) 0.0663(14) Uani d . 1 . .
H H2 0.3194 0.1232 0.1242 0.080 Uiso calc R 1 . .
C C3 0.3831(4) 0.2367(4) 0.1717(2) 0.0600(13) Uani d . 1 . .
H H3 0.3171 0.2498 0.1973 0.072 Uiso calc R 1 . .
C C4 0.4824(4) 0.2947(3) 0.1775(2) 0.0462(11) Uani d . 1 . .
C C5 0.4898(4) 0.3746(3) 0.2216(2) 0.0576(13) Uani d . 1 . .
H H5 0.4256 0.3917 0.2475 0.069 Uiso calc R 1 . .
C C6 0.5879(5) 0.4254(4) 0.2262(2) 0.0605(13) Uani d . 1 . .
H H6 0.5898 0.4781 0.2546 0.073 Uiso calc R 1 . .
C C7 0.6894(4) 0.4006(3) 0.1886(2) 0.0453(11) Uani d . 1 . .
C C8 0.7965(4) 0.4469(3) 0.1947(2) 0.0558(12) Uani d . 1 . .
H H8 0.8040 0.4991 0.2232 0.067 Uiso calc R 1 . .
C C9 0.8898(4) 0.4154(3) 0.1589(2) 0.0576(12) Uani d . 1 . .
H H9 0.9619 0.4447 0.1641 0.069 Uiso calc R 1 . .
C C10 0.8768(4) 0.3390(3) 0.1145(2) 0.0449(10) Uani d . 1 . .
H H10 0.9406 0.3194 0.0892 0.054 Uiso calc R 1 . .
C C11 0.6845(3) 0.3236(3) 0.14461(19) 0.0374(9) Uani d . 1 . .
C C12 0.5792(3) 0.2690(3) 0.13842(19) 0.0385(10) Uani d . 1 . .
C C13 0.9954(4) 0.1386(3) 0.0009(2) 0.0487(11) Uani d . 1 . .
H H13 0.9990 0.0966 0.0378 0.058 Uiso calc R 1 . .
C C14 1.0949(4) 0.1500(3) -0.0389(2) 0.0572(12) Uani d . 1 . .
H H14 1.1623 0.1163 -0.0286 0.069 Uiso calc R 1 . .
C C15 1.0920(4) 0.2110(4) -0.0931(2) 0.0600(13) Uani d . 1 . .
H H15 1.1574 0.2193 -0.1202 0.072 Uiso calc R 1 . .
C C16 0.9890(4) 0.2616(3) -0.1077(2) 0.0491(11) Uani d . 1 . .
C C17 0.9790(5) 0.3292(4) -0.1628(2) 0.0605(13) Uani d . 1 . .
H H17 1.0429 0.3416 -0.1904 0.073 Uiso calc R 1 . .
C C18 0.8782(5) 0.3746(3) -0.1747(2) 0.0590(13) Uani d . 1 . .
H H18 0.8738 0.4185 -0.2103 0.071 Uiso calc R 1 . .
C C19 0.7774(4) 0.3571(3) -0.1341(2) 0.0473(11) Uani d . 1 . .
C C20 0.6690(5) 0.4007(3) -0.1461(2) 0.0621(13) Uani d . 1 . .
H H20 0.6601 0.4448 -0.1813 0.074 Uiso calc R 1 . .
C C21 0.5770(5) 0.3779(4) -0.1056(3) 0.0673(14) Uani d . 1 . .
H H21 0.5043 0.4052 -0.1137 0.081 Uiso calc R 1 . .
C C22 0.5928(4) 0.3134(3) -0.0518(2) 0.0520(12) Uani d . 1 . .
H H22 0.5296 0.2993 -0.0242 0.062 Uiso calc R 1 . .
C C23 0.7853(4) 0.2925(3) -0.07893(19) 0.0381(9) Uani d . 1 . .
C C24 0.8938(3) 0.2446(3) -0.0653(2) 0.0373(10) Uani d . 1 . .
C C29 0.4221(4) 0.1348(3) 0.8642(2) 0.0472(11) Uani d . 1 . .
C C30 0.3446(4) 0.2780(3) 0.7844(2) 0.0446(10) Uani d . 1 . .
C C31 0.5426(4) 0.2827(3) 0.7224(2) 0.0491(11) Uani d . 1 . .
C C32 0.6215(4) 0.1392(4) 0.7953(2) 0.0558(12) Uani d . 1 . .
N N1 0.7769(3) 0.2932(2) 0.10702(15) 0.0370(8) Uani d . 1 . .
N N2 0.5797(3) 0.1947(2) 0.09474(16) 0.0420(8) Uani d . 1 . .
N N3 0.8970(3) 0.1838(2) -0.01070(15) 0.0364(8) Uani d . 1 . .
N N4 0.6931(3) 0.2713(2) -0.03846(17) 0.0402(8) Uani d . 1 . .
N N5 0.3878(3) 0.0904(3) 0.9091(2) 0.0645(11) Uani d . 1 . .
N N6 0.2622(4) 0.3222(3) 0.7757(2) 0.0596(10) Uani d . 1 . .
N N7 0.5781(4) 0.3302(3) 0.6793(2) 0.0723(13) Uani d . 1 . .
N N8 0.7067(4) 0.0987(4) 0.7970(3) 0.0916(16) Uani d . 1 . .
O O1 0.8002(3) 0.0868(2) 0.12306(16) 0.0744(10) Uani d . 1 . .
H H1A 0.7713 0.1075 0.1634 0.112 Uiso d R 1 . .
H H1B 0.7781 0.0298 0.1231 0.112 Uiso d R 1 . .
O O2 0.6793(3) 0.0641(2) -0.01813(16) 0.0699(9) Uani d . 1 . .
H H2B 0.6433 0.0173 -0.0162 0.105 Uiso d R 1 . .
H H2A 0.7353 0.0480 -0.0414 0.105 Uiso d R 1 . .
O O4 0.6238(3) 0.5037(2) 0.61803(16) 0.0754(10) Uani d . 1 . .
H H4B 0.6104 0.4566 0.6421 0.113 Uiso d R 1 . .
H H4A 0.6749 0.5274 0.6444 0.113 Uiso d R 1 . .
C C25 0.158(5) 0.469(3) -0.007(2) 0.102(8) Uani d PDU 0.50 . .
H H25A 0.1659 0.5367 -0.0027 0.122 Uiso calc PR 0.50 . .
H H25B 0.0971 0.4568 -0.0411 0.122 Uiso calc PR 0.50 . .
C C26 0.272(5) 0.429(4) -0.032(3) 0.105(6) Uani d PDU 0.50 . .
H H26A 0.2602 0.3880 -0.0713 0.126 Uiso calc PR 0.50 . .
H H26B 0.3279 0.4773 -0.0426 0.126 Uiso calc PR 0.50 . .
C C27 0.304(6) 0.377(4) 0.033(3) 0.097(8) Uani d PDU 0.50 . .
H H27A 0.3687 0.4085 0.0569 0.116 Uiso calc PR 0.50 . .
H H27B 0.3302 0.3146 0.0211 0.116 Uiso calc PR 0.50 . .
C C28 0.202(4) 0.370(4) 0.082(3) 0.099(7) Uani d PDU 0.50 . .
H H28A 0.1682 0.3080 0.0806 0.119 Uiso calc PR 0.50 . .
H H28B 0.2253 0.3853 0.1290 0.119 Uiso calc PR 0.50 . .
O O3 0.125(2) 0.4346(14) 0.0555(12) 0.149(8) Uani d PDU 0.50 . .
C C26' 0.264(5) 0.448(4) -0.024(3) 0.105(6) Uani d PDU 0.50 . .
H H26C 0.2788 0.4398 -0.0731 0.126 Uiso calc PR 0.50 . .
H H26D 0.3039 0.5038 -0.0079 0.126 Uiso calc PR 0.50 . .
C C27' 0.304(6) 0.365(4) 0.016(3) 0.097(8) Uani d PDU 0.50 . .
H H27C 0.3790 0.3749 0.0396 0.116 Uiso calc PR 0.50 . .
H H27D 0.3072 0.3087 -0.0119 0.116 Uiso calc PR 0.50 . .
C C28' 0.204(4) 0.363(4) 0.067(3) 0.099(7) Uani d PDU 0.50 . .
H H28C 0.1959 0.3007 0.0862 0.119 Uiso calc PR 0.50 . .
H H28D 0.2195 0.4061 0.1047 0.119 Uiso calc PR 0.50 . .
C C25' 0.134(5) 0.457(3) -0.013(2) 0.102(8) Uani d PDU 0.50 . .
H H25C 0.1159 0.5176 0.0071 0.122 Uiso calc PR 0.50 . .
H H25D 0.0909 0.4506 -0.0565 0.122 Uiso calc PR 0.50 . .
O O3' 0.1045(16) 0.3878(11) 0.0316(9) 0.097(5) Uani d PDU 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Ni1 N2 . . 94.81(13) ?
O2 Ni1 N3 . . 91.89(12) ?
N2 Ni1 N3 . . 170.74(13) ?
O2 Ni1 N1 . . 173.25(13) ?
N2 Ni1 N1 . . 78.57(12) ?
N3 Ni1 N1 . . 94.55(12) ?
O2 Ni1 N4 . . 90.46(12) ?
N2 Ni1 N4 . . 94.27(13) ?
N3 Ni1 N4 . . 79.26(12) ?
N1 Ni1 N4 . . 88.75(12) ?
O2 Ni1 O1 . . 91.88(13) ?
N2 Ni1 O1 . . 90.27(13) ?
N3 Ni1 O1 . . 95.91(13) ?
N1 Ni1 O1 . . 89.48(13) ?
N4 Ni1 O1 . . 174.71(13) ?
C31 Ni2 C30 . . 87.64(18) ?
C31 Ni2 C32 . . 89.77(19) ?
C30 Ni2 C32 . . 177.23(18) ?
C31 Ni2 C29 . . 178.2(2) ?
C30 Ni2 C29 . . 92.06(18) ?
C32 Ni2 C29 . . 90.56(19) ?
N2 C1 C2 . . 123.1(4) ?
N2 C1 H1 . . 118.5 ?
C2 C1 H1 . . 118.5 ?
C3 C2 C1 . . 119.7(5) ?
C3 C2 H2 . . 120.1 ?
C1 C2 H2 . . 120.1 ?
C2 C3 C4 . . 119.5(4) ?
C2 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
C12 C4 C3 . . 116.7(4) ?
C12 C4 C5 . . 119.5(4) ?
C3 C4 C5 . . 123.8(4) ?
C6 C5 C4 . . 121.0(4) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C5 C6 C7 . . 121.4(4) ?
C5 C6 H6 . . 119.3 ?
C7 C6 H6 . . 119.3 ?
C11 C7 C8 . . 116.8(4) ?
C11 C7 C6 . . 118.9(4) ?
C8 C7 C6 . . 124.2(4) ?
C9 C8 C7 . . 119.9(4) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C8 C9 C10 . . 119.7(4) ?
C8 C9 H9 . . 120.2 ?
C10 C9 H9 . . 120.2 ?
N1 C10 C9 . . 122.4(4) ?
N1 C10 H10 . . 118.8 ?
C9 C10 H10 . . 118.8 ?
N1 C11 C7 . . 123.6(4) ?
N1 C11 C12 . . 116.1(3) ?
C7 C11 C12 . . 120.2(4) ?
N2 C12 C4 . . 123.5(4) ?
N2 C12 C11 . . 117.5(3) ?
C4 C12 C11 . . 119.0(4) ?
N3 C13 C14 . . 123.8(4) ?
N3 C13 H13 . . 118.1 ?
C14 C13 H13 . . 118.1 ?
C15 C14 C13 . . 119.2(4) ?
C15 C14 H14 . . 120.4 ?
C13 C14 H14 . . 120.4 ?
C14 C15 C16 . . 119.4(4) ?
C14 C15 H15 . . 120.3 ?
C16 C15 H15 . . 120.3 ?
C24 C16 C15 . . 117.1(4) ?
C24 C16 C17 . . 119.7(4) ?
C15 C16 C17 . . 123.2(4) ?
C18 C17 C16 . . 120.5(4) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C17 C18 C19 . . 121.7(4) ?
C17 C18 H18 . . 119.1 ?
C19 C18 H18 . . 119.1 ?
C20 C19 C23 . . 117.2(4) ?
C20 C19 C18 . . 123.7(4) ?
C23 C19 C18 . . 119.1(4) ?
C21 C20 C19 . . 119.4(4) ?
C21 C20 H20 . . 120.3 ?
C19 C20 H20 . . 120.3 ?
C20 C21 C22 . . 119.4(5) ?
C20 C21 H21 . . 120.3 ?
C22 C21 H21 . . 120.3 ?
N4 C22 C21 . . 123.1(4) ?
N4 C22 H22 . . 118.4 ?
C21 C22 H22 . . 118.4 ?
N4 C23 C19 . . 122.6(4) ?
N4 C23 C24 . . 117.9(3) ?
C19 C23 C24 . . 119.4(4) ?
N3 C24 C16 . . 123.4(4) ?
N3 C24 C23 . . 117.0(3) ?
C16 C24 C23 . . 119.6(4) ?
N5 C29 Ni2 . . 178.5(4) ?
N6 C30 Ni2 . . 175.9(4) ?
N7 C31 Ni2 . . 178.7(4) ?
N8 C32 Ni2 . . 179.2(5) ?
C10 N1 C11 . . 117.5(3) ?
C10 N1 Ni1 . . 128.5(3) ?
C11 N1 Ni1 . . 114.0(2) ?
C1 N2 C12 . . 117.4(4) ?
C1 N2 Ni1 . . 128.9(3) ?
C12 N2 Ni1 . . 113.7(3) ?
C13 N3 C24 . . 117.0(3) ?
C13 N3 Ni1 . . 129.9(3) ?
C24 N3 Ni1 . . 113.2(2) ?
C22 N4 C23 . . 118.1(4) ?
C22 N4 Ni1 . . 129.3(3) ?
C23 N4 Ni1 . . 112.5(3) ?
Ni1 O1 H1A . . 107.6 ?
Ni1 O1 H1B . . 119.2 ?
H1A O1 H1B . . 101.6 ?
Ni1 O2 H2B . . 142.3 ?
Ni1 O2 H2A . . 105.8 ?
H2B O2 H2A . . 101.7 ?
H4B O4 H4A . . 97.2 ?
O3 C25 C26 . . 113(4) ?
O3 C25 H25A . . 108.9 ?
C26 C25 H25A . . 108.9 ?
O3 C25 H25B . . 108.9 ?
C26 C25 H25B . . 108.9 ?
H25A C25 H25B . . 107.7 ?
C27 C26 C25 . . 97(5) ?
C27 C26 H26A . . 112.3 ?
C25 C26 H26A . . 112.3 ?
C27 C26 H26B . . 112.3 ?
C25 C26 H26B . . 112.3 ?
C26 C27 C28 . . 111(5) ?
C26 C27 H27A . . 109.4 ?
C28 C27 H27A . . 109.4 ?
C26 C27 H27B . . 109.4 ?
C28 C27 H27B . . 109.4 ?
H27A C27 H27B . . 108.0 ?
O3 C28 C27 . . 104(5) ?
O3 C28 H28A . . 111.1 ?
C27 C28 H28A . . 111.1 ?
O3 C28 H28B . . 111.1 ?
C27 C28 H28B . . 111.1 ?
H28A C28 H28B . . 109.0 ?
C25 O3 C28 . . 113(4) ?
C27' C26' C25' . . 107(5) ?
C27' C26' H26C . . 110.4 ?
C25' C26' H26C . . 110.4 ?
C27' C26' H26D . . 110.4 ?
C25' C26' H26D . . 110.4 ?
H26C C26' H26D . . 108.6 ?
C26' C27' C28' . . 97(5) ?
C26' C27' H27C . . 112.4 ?
C28' C27' H27C . . 112.4 ?
C26' C27' H27D . . 112.4 ?
C28' C27' H27D . . 112.4 ?
H27C C27' H27D . . 110.0 ?
O3' C28' C27' . . 108(5) ?
O3' C28' H28C . . 110.0 ?
C27' C28' H28C . . 110.0 ?
O3' C28' H28D . . 110.0 ?
C27' C28' H28D . . 110.0 ?
H28C C28' H28D . . 108.4 ?
O3' C25' C26' . . 107(4) ?
O3' C25' H25C . . 110.4 ?
C26' C25' H25C . . 110.4 ?
O3' C25' H25D . . 110.4 ?
C26' C25' H25D . . 110.4 ?
H25C C25' H25D . . 108.6 ?
C25' O3' C28' . . 107(4) ?
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 O2 . 2.104(3) ?
Ni1 N2 . 2.108(3) ?
Ni1 N3 . 2.109(3) ?
Ni1 N1 . 2.110(3) ?
Ni1 N4 . 2.118(3) ?
Ni1 O1 . 2.127(3) ?
Ni2 C31 . 1.862(5) ?
Ni2 C30 . 1.873(5) ?
Ni2 C32 . 1.875(5) ?
Ni2 C29 . 1.878(5) ?
C1 N2 . 1.331(5) ?
C1 C2 . 1.387(6) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.359(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.412(6) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.402(5) ?
C4 C5 . 1.424(6) ?
C5 C6 . 1.341(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.428(6) ?
C6 H6 . 0.9300 ?
C7 C11 . 1.390(5) ?
C7 C8 . 1.398(6) ?
C8 C9 . 1.361(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.394(6) ?
C9 H9 . 0.9300 ?
C10 N1 . 1.325(5) ?
C10 H10 . 0.9300 ?
C11 N1 . 1.366(5) ?
C11 C12 . 1.442(5) ?
C12 N2 . 1.356(5) ?
C13 N3 . 1.315(5) ?
C13 C14 . 1.396(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.359(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.408(6) ?
C15 H15 . 0.9300 ?
C16 C24 . 1.397(5) ?
C16 C17 . 1.439(6) ?
C17 C18 . 1.341(7) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.430(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.405(6) ?
C19 C23 . 1.410(5) ?
C20 C21 . 1.364(7) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.396(6) ?
C21 H21 . 0.9300 ?
C22 N4 . 1.318(5) ?
C22 H22 . 0.9300 ?
C23 N4 . 1.360(5) ?
C23 C24 . 1.439(5) ?
C24 N3 . 1.365(5) ?
C29 N5 . 1.149(5) ?
C30 N6 . 1.147(5) ?
C31 N7 . 1.154(5) ?
C32 N8 . 1.135(6) ?
O1 H1A . 0.9004 ?
O1 H1B . 0.8553 ?
O2 H2B . 0.7882 ?
O2 H2A . 0.8229 ?
O4 H4B . 0.8335 ?
O4 H4A . 0.8377 ?
C25 O3 . 1.356(18) ?
C25 C26 . 1.512(18) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 C27 . 1.496(19) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.517(16) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 O3 . 1.365(19) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C26' C27' . 1.495(19) ?
C26' C25' . 1.513(18) ?
C26' H26C . 0.9700 ?
C26' H26D . 0.9700 ?
C27' C28' . 1.516(16) ?
C27' H27C . 0.9700 ?
C27' H27D . 0.9700 ?
C28' O3' . 1.365(19) ?
C28' H28C . 0.9700 ?
C28' H28D . 0.9700 ?
C25' O3' . 1.356(18) ?
C25' H25C . 0.9700 ?
C25' H25D . 0.9700 ?
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
O4 H4A N8 2_656 0.84 2.02 2.857(6) 173.4
O2 H2A O4 2_645 0.82 2.30 3.116(5) 172.9
O2 H2B N5 3_656 0.79 2.60 3.154(5) 128.3
O1 H1B N5 3_656 0.86 2.63 3.377(6) 146.9
O1 H1B N5 3_656 0.86 2.63 3.377(6) 146.9
O1 H1A N6 4_665 0.90 2.39 3.250(5) 160.5
O4 H4B N7 . 0.83 1.99 2.804(5) 167.4
