#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/85/2228550.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_2228550
loop_
_publ_author_name
'Zhang, Guang-Ning'
'Jiang, Chunjie'
_publ_section_title
;
 Bis(nitrato-κ²O,O')bis[N-(triphenylmethyl)pyridin-2-amine-κN¹]nickel(II)
;
_journal_coeditor_code           SI2301
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1521
_journal_paper_doi               10.1107/S1600536810044624
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (N O3)2 (C24 H20 N2)2]'
_chemical_formula_sum            'C48 H40 N6 Ni O6'
_chemical_formula_weight         855.57
_chemical_name_systematic
;
Bis(nitrato-κ²O,O')bis[N-(triphenylmethyl)pyridin-
2-amine-κN¹]nickel(II)
;
_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                 105.266(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.287(2)
_cell_length_b                   23.462(5)
_cell_length_c                   17.868(4)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.287
_cell_measurement_theta_min      2.228
_cell_volume                     4160.3(15)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       CCD
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20535
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.7905
_exptl_absorpt_correction_T_min  0.7333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0524P)²+0.5431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                4928
_reflns_number_total             7279
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2301.cif
_cod_data_source_block           I
_cod_original_cell_volume        4160.3(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228550
_cod_database_fobs_code          2228550
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 0.68497(3) 0.181447(15) 0.17328(2) 0.04318(13) Uani d . 1 . .
O O1 0.7259(2) 0.21664(10) 0.07075(13) 0.0656(6) Uani d . 1 . .
O O2 0.83125(19) 0.24336(8) 0.18590(12) 0.0556(5) Uani d . 1 . .
O O3 0.8942(3) 0.27540(12) 0.08652(16) 0.0931(9) Uani d . 1 . .
O O4 0.8238(2) 0.11640(10) 0.16253(14) 0.0660(6) Uani d . 1 . .
O O5 0.6099(2) 0.10632(8) 0.12069(11) 0.0545(5) Uani d . 1 . .
O O6 0.7416(3) 0.03988(11) 0.09769(16) 0.0996(9) Uani d . 1 . .
C C1 0.4878(3) 0.27695(11) 0.18500(15) 0.0393(6) Uani d . 1 . .
C C2 0.3571(3) 0.29778(12) 0.17711(17) 0.0475(7) Uani d . 1 . .
H H2A 0.3441 0.3316 0.2012 0.057 Uiso calc R 1 . .
C C3 0.2494(3) 0.26823(13) 0.13411(18) 0.0530(8) Uani d . 1 . .
H H3A 0.1626 0.2819 0.1289 0.064 Uiso calc R 1 . .
C C4 0.2688(3) 0.21793(13) 0.09802(18) 0.0571(8) Uani d . 1 . .
H H4A 0.1964 0.1979 0.0669 0.068 Uiso calc R 1 . .
C C5 0.3968(3) 0.19888(13) 0.10973(17) 0.0526(8) Uani d . 1 . .
H H5A 0.4102 0.1649 0.0860 0.063 Uiso calc R 1 . .
C C6 0.6152(3) 0.13579(11) 0.32002(16) 0.0404(6) Uani d . 1 . .
C C7 0.6306(3) 0.13566(13) 0.39981(16) 0.0492(7) Uani d . 1 . .
H H7A 0.5686 0.1167 0.4204 0.059 Uiso calc R 1 . .
C C8 0.7370(3) 0.16348(14) 0.44772(18) 0.0570(8) Uani d . 1 . .
H H8A 0.7476 0.1634 0.5010 0.068 Uiso calc R 1 . .
C C9 0.8285(3) 0.19170(14) 0.41694(19) 0.0636(9) Uani d . 1 . .
H H9A 0.9024 0.2103 0.4488 0.076 Uiso calc R 1 . .
C C10 0.8075(3) 0.19145(13) 0.33879(17) 0.0541(8) Uani d . 1 . .
H H10A 0.8692 0.2106 0.3181 0.065 Uiso calc R 1 . .
C C11 0.6099(3) 0.35901(11) 0.26601(16) 0.0413(7) Uani d . 1 . .
C C12 0.3994(3) 0.07672(11) 0.28363(15) 0.0407(7) Uani d . 1 . .
C C13 0.5717(3) 0.41085(12) 0.21192(17) 0.0453(7) Uani d . 1 . .
C C14 0.5979(3) 0.46533(13) 0.2424(2) 0.0597(8) Uani d . 1 . .
H H14A 0.6378 0.4699 0.2952 0.072 Uiso calc R 1 . .
C C15 0.5654(4) 0.51291(15) 0.1954(2) 0.0732(10) Uani d . 1 . .
H H15A 0.5829 0.5492 0.2167 0.088 Uiso calc R 1 . .
C C16 0.5082(4) 0.50679(18) 0.1184(3) 0.0794(11) Uani d . 1 . .
H H16A 0.4854 0.5389 0.0871 0.095 Uiso calc R 1 . .
C C17 0.4839(4) 0.45370(18) 0.0866(2) 0.0762(11) Uani d . 1 . .
H H17A 0.4452 0.4497 0.0337 0.091 Uiso calc R 1 . .
C C18 0.5166(3) 0.40572(14) 0.13285(19) 0.0586(8) Uani d . 1 . .
H H18A 0.5013 0.3697 0.1105 0.070 Uiso calc R 1 . .
C C19 0.5259(3) 0.35298(12) 0.32558(16) 0.0413(7) Uani d . 1 . .
N N1 0.8190(3) 0.24611(12) 0.11230(18) 0.0611(7) Uani d . 1 . .
N N2 0.7279(3) 0.08570(13) 0.12585(16) 0.0633(7) Uani d . 1 . .
N N3 0.5067(2) 0.22612(9) 0.15372(12) 0.0408(5) Uani d . 1 . .
N N4 0.7028(2) 0.16517(9) 0.28896(13) 0.0411(5) Uani d . 1 . .
N N5 0.6013(2) 0.30583(9) 0.22205(13) 0.0428(6) Uani d . 1 . .
H H5B 0.6765 0.2912 0.2193 0.051 Uiso calc R 1 . .
N N6 0.5169(2) 0.10664(9) 0.26913(13) 0.0425(6) Uani d . 1 . .
H H6A 0.5236 0.1054 0.2222 0.051 Uiso calc R 1 . .
C C20 0.4470(3) 0.39598(13) 0.34225(18) 0.0525(8) Uani d . 1 . .
H H20A 0.4366 0.4298 0.3142 0.063 Uiso calc R 1 . .
C C21 0.3834(3) 0.38893(16) 0.4007(2) 0.0714(10) Uani d . 1 . .
H H21A 0.3313 0.4184 0.4121 0.086 Uiso calc R 1 . .
C C22 0.3957(3) 0.33925(16) 0.4420(2) 0.0686(10) Uani d . 1 . .
H H22A 0.3525 0.3350 0.4813 0.082 Uiso calc R 1 . .
C C23 0.4724(3) 0.29587(15) 0.42496(18) 0.0589(8) Uani d . 1 . .
H H23A 0.4811 0.2619 0.4526 0.071 Uiso calc R 1 . .
C C24 0.5366(3) 0.30271(12) 0.36678(17) 0.0484(7) Uani d . 1 . .
H H24A 0.5879 0.2730 0.3552 0.058 Uiso calc R 1 . .
C C25 0.7599(3) 0.36597(12) 0.31007(17) 0.0451(7) Uani d . 1 . .
C C26 0.8008(3) 0.37622(16) 0.3884(2) 0.0721(10) Uani d . 1 . .
H H26A 0.7371 0.3781 0.4168 0.087 Uiso calc R 1 . .
C C27 0.9352(4) 0.3837(2) 0.4253(2) 0.1057(16) Uani d . 1 . .
H H27A 0.9614 0.3917 0.4781 0.127 Uiso calc R 1 . .
C C28 1.0291(4) 0.3796(2) 0.3850(3) 0.1009(15) Uani d . 1 . .
H H28A 1.1200 0.3828 0.4106 0.121 Uiso calc R 1 . .
C C29 0.9910(4) 0.37064(17) 0.3065(3) 0.0862(12) Uani d . 1 . .
H H29A 1.0556 0.3685 0.2787 0.103 Uiso calc R 1 . .
C C30 0.8563(3) 0.36475(13) 0.2689(2) 0.0624(9) Uani d . 1 . .
H H30A 0.8301 0.3599 0.2153 0.075 Uiso calc R 1 . .
C C31 0.3252(3) 0.11809(12) 0.32560(16) 0.0422(7) Uani d . 1 . .
C C32 0.2881(3) 0.10467(13) 0.39223(18) 0.0539(8) Uani d . 1 . .
H H32A 0.3092 0.0690 0.4149 0.065 Uiso calc R 1 . .
C C33 0.2197(3) 0.14399(15) 0.4256(2) 0.0660(9) Uani d . 1 . .
H H33A 0.1953 0.1344 0.4706 0.079 Uiso calc R 1 . .
C C34 0.1878(3) 0.19659(15) 0.3933(2) 0.0644(9) Uani d . 1 . .
H H34A 0.1416 0.2227 0.4160 0.077 Uiso calc R 1 . .
C C35 0.2242(3) 0.21059(14) 0.3277(2) 0.0647(9) Uani d . 1 . .
H H35A 0.2023 0.2462 0.3051 0.078 Uiso calc R 1 . .
C C36 0.2935(3) 0.17186(13) 0.29476(19) 0.0554(8) Uani d . 1 . .
H H36A 0.3196 0.1822 0.2506 0.066 Uiso calc R 1 . .
C C37 0.3108(3) 0.06214(11) 0.20148(16) 0.0426(7) Uani d . 1 . .
C C38 0.1758(3) 0.07570(13) 0.17557(18) 0.0530(8) Uani d . 1 . .
H H38A 0.1325 0.0930 0.2091 0.064 Uiso calc R 1 . .
C C39 0.1050(3) 0.06387(15) 0.1007(2) 0.0650(9) Uani d . 1 . .
H H39A 0.0138 0.0728 0.0842 0.078 Uiso calc R 1 . .
C C40 0.1669(4) 0.03915(14) 0.0502(2) 0.0655(9) Uani d . 1 . .
H H40A 0.1193 0.0328 -0.0011 0.079 Uiso calc R 1 . .
C C41 0.2990(3) 0.02375(13) 0.07534(19) 0.0612(9) Uani d . 1 . .
H H41A 0.3414 0.0064 0.0413 0.073 Uiso calc R 1 . .
C C42 0.3699(3) 0.03371(12) 0.15082(17) 0.0519(8) Uani d . 1 . .
H H42A 0.4586 0.0212 0.1682 0.062 Uiso calc R 1 . .
C C43 0.4392(3) 0.02037(11) 0.32687(16) 0.0423(7) Uani d . 1 . .
C C44 0.3388(3) -0.01635(13) 0.33673(17) 0.0530(8) Uani d . 1 . .
H H44A 0.2488 -0.0065 0.3165 0.064 Uiso calc R 1 . .
C C45 0.3707(4) -0.06708(14) 0.3760(2) 0.0665(9) Uani d . 1 . .
H H45A 0.3021 -0.0906 0.3829 0.080 Uiso calc R 1 . .
C C46 0.5015(4) -0.08334(15) 0.4049(2) 0.0716(10) Uani d . 1 . .
H H46A 0.5225 -0.1173 0.4321 0.086 Uiso calc R 1 . .
C C47 0.6017(4) -0.04883(15) 0.3930(2) 0.0705(10) Uani d . 1 . .
H H47A 0.6912 -0.0599 0.4114 0.085 Uiso calc R 1 . .
C C48 0.5707(3) 0.00223(13) 0.35413(18) 0.0562(8) Uani d . 1 . .
H H48A 0.6399 0.0249 0.3461 0.067 Uiso calc 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
O5 Ni1 O2 . . 146.32(8) ?
O5 Ni1 N3 . . 98.53(9) ?
O2 Ni1 N3 . . 104.58(8) ?
O5 Ni1 N4 . . 102.92(8) ?
O2 Ni1 N4 . . 98.69(9) ?
N3 Ni1 N4 . . 96.00(8) ?
O5 Ni1 O4 . . 61.58(8) ?
O2 Ni1 O4 . . 91.55(9) ?
N3 Ni1 O4 . . 159.34(9) ?
N4 Ni1 O4 . . 94.17(9) ?
O5 Ni1 O1 . . 94.26(9) ?
O2 Ni1 O1 . . 61.40(8) ?
N3 Ni1 O1 . . 91.46(9) ?
N4 Ni1 O1 . . 159.99(9) ?
O4 Ni1 O1 . . 84.95(9) ?
N1 O1 Ni1 . . 89.87(18) ?
N1 O2 Ni1 . . 92.94(17) ?
N2 O4 Ni1 . . 90.24(17) ?
N2 O5 Ni1 . . 93.21(17) ?
N3 C1 N5 . . 116.2(2) ?
N3 C1 C2 . . 120.3(2) ?
N5 C1 C2 . . 123.5(3) ?
C3 C2 C1 . . 119.7(3) ?
C3 C2 H2A . . 120.1 ?
C1 C2 H2A . . 120.1 ?
C2 C3 C4 . . 120.2(3) ?
C2 C3 H3A . . 119.9 ?
C4 C3 H3A . . 119.9 ?
C5 C4 C3 . . 117.6(3) ?
C5 C4 H4A . . 121.2 ?
C3 C4 H4A . . 121.2 ?
C4 C5 N3 . . 124.3(3) ?
C4 C5 H5A . . 117.9 ?
N3 C5 H5A . . 117.9 ?
N6 C6 N4 . . 116.0(2) ?
N6 C6 C7 . . 123.4(2) ?
N4 C6 C7 . . 120.6(3) ?
C8 C7 C6 . . 119.8(3) ?
C8 C7 H7A . . 120.1 ?
C6 C7 H7A . . 120.1 ?
C7 C8 C9 . . 119.9(3) ?
C7 C8 H8A . . 120.1 ?
C9 C8 H8A . . 120.1 ?
C10 C9 C8 . . 117.9(3) ?
C10 C9 H9A . . 121.0 ?
C8 C9 H9A . . 121.0 ?
N4 C10 C9 . . 124.3(3) ?
N4 C10 H10A . . 117.8 ?
C9 C10 H10A . . 117.8 ?
N5 C11 C13 . . 111.5(2) ?
N5 C11 C19 . . 109.0(2) ?
C13 C11 C19 . . 114.1(2) ?
N5 C11 C25 . . 106.0(2) ?
C13 C11 C25 . . 107.0(2) ?
C19 C11 C25 . . 108.9(2) ?
N6 C12 C43 . . 112.1(2) ?
N6 C12 C31 . . 108.5(2) ?
C43 C12 C31 . . 113.4(2) ?
N6 C12 C37 . . 104.1(2) ?
C43 C12 C37 . . 107.5(2) ?
C31 C12 C37 . . 110.8(2) ?
C18 C13 C14 . . 117.8(3) ?
C18 C13 C11 . . 122.8(3) ?
C14 C13 C11 . . 119.4(3) ?
C15 C14 C13 . . 120.9(3) ?
C15 C14 H14A . . 119.6 ?
C13 C14 H14A . . 119.6 ?
C16 C15 C14 . . 120.2(4) ?
C16 C15 H15A . . 119.9 ?
C14 C15 H15A . . 119.9 ?
C15 C16 C17 . . 120.2(4) ?
C15 C16 H16A . . 119.9 ?
C17 C16 H16A . . 119.9 ?
C16 C17 C18 . . 120.4(4) ?
C16 C17 H17A . . 119.8 ?
C18 C17 H17A . . 119.8 ?
C13 C18 C17 . . 120.6(3) ?
C13 C18 H18A . . 119.7 ?
C17 C18 H18A . . 119.7 ?
C20 C19 C24 . . 118.7(3) ?
C20 C19 C11 . . 123.5(3) ?
C24 C19 C11 . . 117.7(2) ?
O3 N1 O1 . . 123.5(3) ?
O3 N1 O2 . . 121.0(3) ?
O1 N1 O2 . . 115.5(2) ?
O6 N2 O4 . . 124.3(3) ?
O6 N2 O5 . . 121.0(3) ?
O4 N2 O5 . . 114.7(3) ?
C1 N3 C5 . . 117.8(2) ?
C1 N3 Ni1 . . 126.62(18) ?
C5 N3 Ni1 . . 115.33(19) ?
C10 N4 C6 . . 117.4(2) ?
C10 N4 Ni1 . . 114.90(18) ?
C6 N4 Ni1 . . 127.43(18) ?
C1 N5 C11 . . 127.5(2) ?
C1 N5 H5B . . 116.3 ?
C11 N5 H5B . . 116.3 ?
C6 N6 C12 . . 128.5(2) ?
C6 N6 H6A . . 115.7 ?
C12 N6 H6A . . 115.7 ?
C19 C20 C21 . . 120.0(3) ?
C19 C20 H20A . . 120.0 ?
C21 C20 H20A . . 120.0 ?
C22 C21 C20 . . 121.0(3) ?
C22 C21 H21A . . 119.5 ?
C20 C21 H21A . . 119.5 ?
C21 C22 C23 . . 119.3(3) ?
C21 C22 H22A . . 120.3 ?
C23 C22 H22A . . 120.3 ?
C22 C23 C24 . . 119.9(3) ?
C22 C23 H23A . . 120.0 ?
C24 C23 H23A . . 120.0 ?
C19 C24 C23 . . 120.9(3) ?
C19 C24 H24A . . 119.5 ?
C23 C24 H24A . . 119.5 ?
C26 C25 C30 . . 118.5(3) ?
C26 C25 C11 . . 122.4(3) ?
C30 C25 C11 . . 119.1(3) ?
C25 C26 C27 . . 120.7(3) ?
C25 C26 H26A . . 119.7 ?
C27 C26 H26A . . 119.7 ?
C28 C27 C26 . . 120.3(4) ?
C28 C27 H27A . . 119.9 ?
C26 C27 H27A . . 119.9 ?
C27 C28 C29 . . 120.3(4) ?
C27 C28 H28A . . 119.9 ?
C29 C28 H28A . . 119.9 ?
C28 C29 C30 . . 119.7(4) ?
C28 C29 H29A . . 120.2 ?
C30 C29 H29A . . 120.2 ?
C29 C30 C25 . . 120.5(3) ?
C29 C30 H30A . . 119.7 ?
C25 C30 H30A . . 119.7 ?
C32 C31 C36 . . 117.6(3) ?
C32 C31 C12 . . 124.0(3) ?
C36 C31 C12 . . 118.3(2) ?
C31 C32 C33 . . 120.4(3) ?
C31 C32 H32A . . 119.8 ?
C33 C32 H32A . . 119.8 ?
C34 C33 C32 . . 120.8(3) ?
C34 C33 H33A . . 119.6 ?
C32 C33 H33A . . 119.6 ?
C35 C34 C33 . . 119.5(3) ?
C35 C34 H34A . . 120.3 ?
C33 C34 H34A . . 120.3 ?
C34 C35 C36 . . 119.9(3) ?
C34 C35 H35A . . 120.0 ?
C36 C35 H35A . . 120.0 ?
C35 C36 C31 . . 121.7(3) ?
C35 C36 H36A . . 119.1 ?
C31 C36 H36A . . 119.1 ?
C38 C37 C42 . . 117.9(3) ?
C38 C37 C12 . . 123.8(3) ?
C42 C37 C12 . . 118.3(3) ?
C39 C38 C37 . . 120.6(3) ?
C39 C38 H38A . . 119.7 ?
C37 C38 H38A . . 119.7 ?
C40 C39 C38 . . 120.7(3) ?
C40 C39 H39A . . 119.7 ?
C38 C39 H39A . . 119.7 ?
C41 C40 C39 . . 119.6(3) ?
C41 C40 H40A . . 120.2 ?
C39 C40 H40A . . 120.2 ?
C40 C41 C42 . . 120.2(3) ?
C40 C41 H41A . . 119.9 ?
C42 C41 H41A . . 119.9 ?
C41 C42 C37 . . 120.8(3) ?
C41 C42 H42A . . 119.6 ?
C37 C42 H42A . . 119.6 ?
C48 C43 C44 . . 117.1(3) ?
C48 C43 C12 . . 123.5(2) ?
C44 C43 C12 . . 119.3(2) ?
C45 C44 C43 . . 120.9(3) ?
C45 C44 H44A . . 119.5 ?
C43 C44 H44A . . 119.5 ?
C46 C45 C44 . . 121.0(3) ?
C46 C45 H45A . . 119.5 ?
C44 C45 H45A . . 119.5 ?
C45 C46 C47 . . 118.9(3) ?
C45 C46 H46A . . 120.5 ?
C47 C46 H46A . . 120.5 ?
C46 C47 C48 . . 120.5(3) ?
C46 C47 H47A . . 119.8 ?
C48 C47 H47A . . 119.8 ?
C43 C48 C47 . . 121.4(3) ?
C43 C48 H48A . . 119.3 ?
C47 C48 H48A . . 119.3 ?
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 O5 . 2.050(2) y
Ni1 O2 . 2.0607(19) y
Ni1 N3 . 2.061(2) y
Ni1 N4 . 2.062(2) y
Ni1 O4 . 2.133(2) y
Ni1 O1 . 2.150(2) y
O1 N1 . 1.254(3) ?
O2 N1 . 1.289(3) ?
O3 N1 . 1.213(3) ?
O4 N2 . 1.258(3) ?
O5 N2 . 1.287(3) ?
O6 N2 . 1.211(3) ?
C1 N3 . 1.353(3) ?
C1 N5 . 1.361(3) ?
C1 C2 . 1.403(3) ?
C2 C3 . 1.360(4) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.384(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.354(4) ?
C4 H4A . 0.9300 ?
C5 N3 . 1.355(3) ?
C5 H5A . 0.9300 ?
C6 N6 . 1.354(3) ?
C6 N4 . 1.363(3) ?
C6 C7 . 1.392(4) ?
C7 C8 . 1.365(4) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.379(4) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.356(4) ?
C9 H9A . 0.9300 ?
C10 N4 . 1.352(3) ?
C10 H10A . 0.9300 ?
C11 N5 . 1.464(3) ?
C11 C13 . 1.539(4) ?
C11 C19 . 1.545(4) ?
C11 C25 . 1.545(4) ?
C12 N6 . 1.478(3) ?
C12 C43 . 1.532(4) ?
C12 C31 . 1.546(4) ?
C12 C37 . 1.549(4) ?
C13 C18 . 1.382(4) ?
C13 C14 . 1.388(4) ?
C14 C15 . 1.384(4) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.354(5) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.364(5) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.384(4) ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9300 ?
C19 C20 . 1.375(4) ?
C19 C24 . 1.379(4) ?
N5 H5B . 0.8600 ?
N6 H6A . 0.8600 ?
C20 C21 . 1.380(4) ?
C20 H20A . 0.9300 ?
C21 C22 . 1.368(5) ?
C21 H21A . 0.9300 ?
C22 C23 . 1.370(4) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.380(4) ?
C23 H23A . 0.9300 ?
C24 H24A . 0.9300 ?
C25 C26 . 1.372(4) ?
C25 C30 . 1.382(4) ?
C26 C27 . 1.377(5) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.353(6) ?
C27 H27A . 0.9300 ?
C28 C29 . 1.369(6) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.379(5) ?
C29 H29A . 0.9300 ?
C30 H30A . 0.9300 ?
C31 C32 . 1.379(4) ?
C31 C36 . 1.381(4) ?
C32 C33 . 1.387(4) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.365(5) ?
C33 H33A . 0.9300 ?
C34 C35 . 1.362(5) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.379(4) ?
C35 H35A . 0.9300 ?
C36 H36A . 0.9300 ?
C37 C38 . 1.380(4) ?
C37 C42 . 1.387(4) ?
C38 C39 . 1.373(4) ?
C38 H38A . 0.9300 ?
C39 C40 . 1.363(5) ?
C39 H39A . 0.9300 ?
C40 C41 . 1.363(4) ?
C40 H40A . 0.9300 ?
C41 C42 . 1.374(4) ?
C41 H41A . 0.9300 ?
C42 H42A . 0.9300 ?
C43 C48 . 1.379(4) ?
C43 C44 . 1.391(4) ?
C44 C45 . 1.377(4) ?
C44 H44A . 0.9300 ?
C45 C46 . 1.362(5) ?
C45 H45A . 0.9300 ?
C46 C47 . 1.370(5) ?
C46 H46A . 0.9300 ?
C47 C48 . 1.380(4) ?
C47 H47A . 0.9300 ?
C48 H48A . 0.9300 ?
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
N5 H5B O2 . 0.86 2.16 2.994(3) 164.8
N6 H6A O5 . 0.86 2.22 3.048(3) 161.6
