#------------------------------------------------------------------------------
#$Date: 2021-10-20 05:23:25 +0300 (Wed, 20 Oct 2021) $
#$Revision: 270045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243940.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_2243940
loop_
_publ_author_name
'Homrani, Yasmina'
'Dahdouh, Abdelaziz'
'El Amrani, Mohamed Amin'
'Loxq, Pauline'
'Capet, Frédéric'
'Suisse, Isabelle'
'Sauthier, Mathieu'
_publ_section_title
;
 Synthesis and crystal structure of a new chiral α-aminooxime nickel(II)
 complex
;
_journal_coeditor_code           EX2048
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021010537
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_iupac          '[Ni2 Cl2 (C16 H23 Cl N3 O)2]'
_chemical_formula_moiety         'C32 H46 Cl4 N6 Ni2 O2'
_chemical_formula_sum            'C32 H46 Cl4 N6 Ni2 O2'
_chemical_formula_weight         805.97
_chemical_name_systematic
'Dichloridobis{(2S,5R)-2-methyl-5-(prop-1-en-2-yl)-2-[(pyridin-2-yl)methylamino]cyclohexan-1-one oxime}dinickel(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 114.014(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3729(9)
_cell_length_b                   8.9363(7)
_cell_length_c                   16.4248(16)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.65
_cell_volume                     1792.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX2 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT(Bruker, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42747
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.493
_diffrn_reflns_theta_min         1.357
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.185
_refine_ls_abs_structure_details
;
Flack x determined using 3850 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         10769
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0434
_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)+(0.0581P)²+0.9636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                9436
_reflns_number_total             10769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ex2048sup1.cif
_cod_data_source_block           I
_cod_database_code               2243940
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.851
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.66455(4) 0.50226(6) 0.35327(3) 0.01526(11) Uani d 1 . .
Ni Ni2 0.41917(4) 0.48960(6) 0.15985(3) 0.01813(12) Uani d 1 . .
Cl Cl2 0.61155(8) 0.45928(14) 0.19208(7) 0.0259(2) Uani d 1 . .
Cl Cl3 0.48342(7) 0.60270(12) 0.30567(7) 0.0212(2) Uani d 1 . .
Cl Cl1 0.74487(8) 0.75170(12) 0.37010(7) 0.0249(2) Uani d 1 . .
Cl Cl4 0.38501(9) 0.25191(13) 0.21270(9) 0.0336(3) Uani d 1 . .
O O1 0.7388(3) 0.6301(4) 0.5389(2) 0.0244(7) Uani d 1 . .
H H1 0.740(5) 0.705(7) 0.507(4) 0.037 Uiso d 1 . .
N N1 0.8111(3) 0.3926(4) 0.3786(2) 0.0182(7) Uani d 1 . .
N N3 0.6939(2) 0.5043(5) 0.4853(2) 0.0183(6) Uani d 1 . .
N N2 0.6216(3) 0.2811(4) 0.3745(2) 0.0183(7) Uani d 1 . .
H H2 0.563(4) 0.289(6) 0.339(3) 0.022 Uiso d 1 . .
O O2 0.1908(3) 0.4533(5) 0.1497(2) 0.0339(9) Uani d 1 . .
H H2A 0.226(6) 0.389(9) 0.176(5) 0.051 Uiso d 1 . .
C C8 0.6846(3) 0.3877(5) 0.5258(3) 0.0203(8) Uani d 1 . .
C C5 0.8008(3) 0.2431(5) 0.3699(3) 0.0202(8) Uani d 1 . .
N N6 0.2619(3) 0.5471(4) 0.1318(2) 0.0212(8) Uani d 1 . .
N N5 0.4081(3) 0.6943(5) 0.0936(3) 0.0394(12) Uani d 1 . .
H H5 0.468(5) 0.736(8) 0.140(4) 0.047 Uiso d 1 . .
C C12 0.7001(3) 0.1123(6) 0.5107(3) 0.0250(9) Uani d 1 . .
H H12A 0.660298 0.022653 0.478112 0.030 Uiso calc 1 . .
H H12B 0.770464 0.117488 0.504159 0.030 Uiso calc 1 . .
C C14 0.9033(3) 0.2356(6) 0.6758(3) 0.0257(9) Uani d 1 . .
C C3 0.9925(4) 0.2136(6) 0.4131(3) 0.0301(11) Uani d 1 . .
H H3 1.054899 0.151943 0.425362 0.036 Uiso calc 1 . .
C C9 0.7192(4) 0.3765(6) 0.6253(3) 0.0279(10) Uani d 1 . .
H H9A 0.653362 0.378843 0.638523 0.034 Uiso calc 1 . .
H H9B 0.764996 0.464264 0.654444 0.034 Uiso calc 1 . .
C C1 0.9109(3) 0.4531(5) 0.4044(3) 0.0220(9) Uani d 1 . .
H H1A 0.918464 0.558677 0.410777 0.026 Uiso calc 1 . .
C C30 0.0369(4) 0.6416(7) -0.1114(4) 0.0357(12) Uani d 1 . .
N N4 0.3669(3) 0.4143(6) 0.0282(3) 0.0361(11) Uani d 1 . .
C C2 1.0041(3) 0.3660(6) 0.4222(3) 0.0277(10) Uani d 1 . .
H H2B 1.074096 0.411370 0.440161 0.033 Uiso calc 1 . .
C C25 0.1029(4) 0.7072(7) 0.0546(4) 0.0384(13) Uani d 1 . .
H H25A 0.095090 0.786671 0.093629 0.046 Uiso calc 1 . .
H H25B 0.059972 0.619493 0.058673 0.046 Uiso calc 1 . .
C C7 0.6314(3) 0.2540(5) 0.4678(3) 0.0206(8) Uani d 1 . .
C C4 0.8897(4) 0.1499(6) 0.3860(3) 0.0278(10) Uani d 1 . .
H H4 0.880183 0.044699 0.378533 0.033 Uiso calc 1 . .
C C24 0.2208(4) 0.6641(5) 0.0869(3) 0.0258(10) Uani d 1 . .
C C6 0.6855(3) 0.1848(5) 0.3402(3) 0.0218(8) Uani d 1 . .
H H6A 0.649955 0.182503 0.274260 0.026 Uiso calc 1 . .
H H6B 0.687313 0.081400 0.362311 0.026 Uiso calc 1 . .
C C10 0.7844(4) 0.2319(6) 0.6644(3) 0.0281(10) Uani d 1 . .
H H10 0.785669 0.219265 0.725250 0.034 Uiso calc 1 . .
C C23 0.2999(4) 0.7724(5) 0.0732(4) 0.0365(12) Uani d 1 . .
C C15 0.9419(4) 0.3220(6) 0.6296(3) 0.0301(10) Uani d 1 . .
H H15A 1.016603 0.314817 0.638711 0.036 Uiso calc 1 . .
H H15B 0.894916 0.391186 0.587469 0.036 Uiso calc 1 . .
C C31 0.0663(3) 0.5006(7) -0.0931(3) 0.0322(10) Uani d 1 . .
H H31A 0.053020 0.430999 -0.140077 0.039 Uiso calc 1 . .
H H31B 0.100801 0.468485 -0.032826 0.039 Uiso calc 1 . .
C C13 0.5139(3) 0.2394(7) 0.4628(3) 0.0314(11) Uani d 1 . .
H H13A 0.471161 0.327732 0.433110 0.047 Uiso calc 1 . .
H H13B 0.516636 0.231714 0.523147 0.047 Uiso calc 1 . .
H H13C 0.479378 0.149469 0.428806 0.047 Uiso calc 1 . .
C C11 0.7236(4) 0.0951(6) 0.6094(3) 0.0306(11) Uani d 1 . .
H H11A 0.768517 0.004325 0.633040 0.037 Uiso calc 1 . .
H H11B 0.653697 0.081821 0.615749 0.037 Uiso calc 1 . .
C C16 0.9776(4) 0.1259(6) 0.7427(3) 0.0313(11) Uani d 1 . .
H H16A 0.980940 0.149758 0.802043 0.047 Uiso calc 1 . .
H H16B 1.051172 0.132186 0.743621 0.047 Uiso calc 1 . .
H H16C 0.948965 0.024270 0.726130 0.047 Uiso calc 1 . .
C C18 0.2741(6) 0.2441(10) -0.0937(4) 0.0582(18) Uani d 1 . .
H H18 0.234602 0.153747 -0.115022 0.070 Uiso calc 1 . .
C C17 0.3151(5) 0.2832(8) -0.0055(4) 0.0493(16) Uani d 1 . .
H H17 0.306660 0.213712 0.035033 0.059 Uiso calc 1 . .
C C26 0.0565(4) 0.7638(7) -0.0421(4) 0.0423(14) Uani d 1 . .
H H26 -0.016160 0.810447 -0.054167 0.051 Uiso calc 1 . .
C C21 0.3804(4) 0.5139(10) -0.0254(4) 0.0504(17) Uani d 1 . .
C C28 0.2479(5) 0.8323(7) -0.0237(4) 0.0486(16) Uani d 1 . .
H H28A 0.293285 0.915184 -0.030027 0.058 Uiso calc 1 . .
H H28B 0.247256 0.751483 -0.065083 0.058 Uiso calc 1 . .
C C32 -0.0176(7) 0.6926(9) -0.2067(4) 0.068(2) Uani d 1 . .
H H32A 0.032890 0.756035 -0.220891 0.101 Uiso calc 1 . .
H H32B -0.083660 0.749858 -0.215141 0.101 Uiso calc 1 . .
H H32C -0.037751 0.605256 -0.246168 0.101 Uiso calc 1 . .
C C22 0.4373(5) 0.6511(10) 0.0162(4) 0.064(2) Uani d 1 . .
H H22A 0.416191 0.732765 -0.028357 0.077 Uiso calc 1 . .
H H22B 0.517365 0.635850 0.038173 0.077 Uiso calc 1 . .
C C27 0.1312(6) 0.8883(7) -0.0493(4) 0.0552(18) Uani d 1 . .
H H27A 0.101814 0.926492 -0.111198 0.066 Uiso calc 1 . .
H H27B 0.132010 0.972060 -0.009604 0.066 Uiso calc 1 . .
C C29 0.3272(7) 0.8968(8) 0.1403(5) 0.068(2) Uani d 1 . .
H H29A 0.368891 0.856492 0.200143 0.102 Uiso calc 1 . .
H H29B 0.259425 0.942465 0.137844 0.102 Uiso calc 1 . .
H H29C 0.371164 0.972534 0.126705 0.102 Uiso calc 1 . .
C C19 0.2927(7) 0.3391(10) -0.1474(5) 0.069(2) Uani d 1 . .
H H19 0.270015 0.312455 -0.208304 0.082 Uiso calc 1 . .
C C20 0.3427(6) 0.4734(12) -0.1196(4) 0.070(2) Uani d 1 . .
H H20 0.353114 0.539853 -0.160608 0.084 Uiso calc 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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'
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
Cl3 Ni1 Cl2 . . 84.13(4) ?
Cl3 Ni1 Cl1 . . 91.99(4) ?
Cl1 Ni1 Cl2 . . 100.61(4) ?
N1 Ni1 Cl2 . . 88.69(10) ?
N1 Ni1 Cl3 . . 171.31(10) ?
N1 Ni1 Cl1 . . 94.14(11) ?
N1 Ni1 N2 . . 79.91(13) ?
N3 Ni1 Cl2 . . 170.10(12) ?
N3 Ni1 Cl3 . . 94.30(9) ?
N3 Ni1 Cl1 . . 89.21(12) ?
N3 Ni1 N1 . . 91.94(13) ?
N3 Ni1 N2 . . 77.38(15) ?
N2 Ni1 Cl2 . . 93.02(10) ?
N2 Ni1 Cl3 . . 95.56(9) ?
N2 Ni1 Cl1 . . 165.04(11) ?
Cl3 Ni2 Cl2 . . 84.97(4) ?
Cl4 Ni2 Cl2 . . 99.38(4) ?
Cl4 Ni2 Cl3 . . 93.14(5) ?
N6 Ni2 Cl2 . . 171.72(12) ?
N6 Ni2 Cl3 . . 92.13(11) ?
N6 Ni2 Cl4 . . 88.51(11) ?
N6 Ni2 N5 . . 79.29(16) ?
N6 Ni2 N4 . . 88.11(15) ?
N5 Ni2 Cl2 . . 93.15(13) ?
N5 Ni2 Cl3 . . 94.06(15) ?
N5 Ni2 Cl4 . . 166.04(12) ?
N4 Ni2 Cl2 . . 93.92(11) ?
N4 Ni2 Cl3 . . 173.62(15) ?
N4 Ni2 Cl4 . . 93.24(16) ?
N4 Ni2 N5 . . 79.7(2) ?
Ni2 Cl2 Ni1 . . 91.88(4) ?
Ni1 Cl3 Ni2 . . 94.09(4) ?
N3 O1 H1 . . 111(4) ?
C5 N1 Ni1 . . 113.6(3) ?
C1 N1 Ni1 . . 127.6(3) ?
C1 N1 C5 . . 118.8(4) ?
O1 N3 Ni1 . . 121.4(3) ?
C8 N3 Ni1 . . 122.2(3) ?
C8 N3 O1 . . 115.9(3) ?
Ni1 N2 H2 . . 93(4) ?
C7 N2 Ni1 . . 113.6(3) ?
C7 N2 H2 . . 116(4) ?
C6 N2 Ni1 . . 104.0(2) ?
C6 N2 H2 . . 109(4) ?
C6 N2 C7 . . 118.1(3) ?
N6 O2 H2A . . 105(5) ?
N3 C8 C9 . . 124.7(4) ?
N3 C8 C7 . . 116.1(4) ?
C9 C8 C7 . . 119.2(4) ?
N1 C5 C4 . . 122.3(4) ?
N1 C5 C6 . . 115.1(4) ?
C4 C5 C6 . . 122.6(4) ?
O2 N6 Ni2 . . 122.4(3) ?
C24 N6 Ni2 . . 120.3(3) ?
C24 N6 O2 . . 116.7(4) ?
Ni2 N5 H5 . . 94(4) ?
C23 N5 Ni2 . . 112.0(3) ?
C23 N5 H5 . . 115(4) ?
C23 N5 C22 . . 118.6(4) ?
C22 N5 Ni2 . . 102.9(4) ?
C22 N5 H5 . . 110(4) ?
H12A C12 H12B . . 107.8 ?
C7 C12 H12A . . 109.0 ?
C7 C12 H12B . . 109.0 ?
C11 C12 H12A . . 109.0 ?
C11 C12 H12B . . 109.0 ?
C11 C12 C7 . . 113.0(4) ?
C15 C14 C10 . . 124.9(4) ?
C15 C14 C16 . . 120.2(4) ?
C16 C14 C10 . . 114.9(4) ?
C2 C3 H3 . . 120.1 ?
C2 C3 C4 . . 119.7(4) ?
C4 C3 H3 . . 120.1 ?
C8 C9 H9A . . 109.2 ?
C8 C9 H9B . . 109.2 ?
C8 C9 C10 . . 112.2(4) ?
H9A C9 H9B . . 107.9 ?
C10 C9 H9A . . 109.2 ?
C10 C9 H9B . . 109.2 ?
N1 C1 H1A . . 119.0 ?
N1 C1 C2 . . 122.1(4) ?
C2 C1 H1A . . 119.0 ?
C31 C30 C26 . . 124.8(5) ?
C31 C30 C32 . . 120.1(5) ?
C32 C30 C26 . . 115.1(5) ?
C17 N4 Ni2 . . 126.7(4) ?
C21 N4 Ni2 . . 113.2(4) ?
C21 N4 C17 . . 119.9(5) ?
C3 C2 C1 . . 118.6(4) ?
C3 C2 H2B . . 120.7 ?
C1 C2 H2B . . 120.7 ?
H25A C25 H25B . . 107.9 ?
C24 C25 H25A . . 109.2 ?
C24 C25 H25B . . 109.2 ?
C24 C25 C26 . . 112.1(4) ?
C26 C25 H25A . . 109.2 ?
C26 C25 H25B . . 109.2 ?
N2 C7 C8 . . 109.8(3) ?
N2 C7 C12 . . 112.5(3) ?
N2 C7 C13 . . 107.1(3) ?
C8 C7 C12 . . 108.5(3) ?
C8 C7 C13 . . 108.0(4) ?
C13 C7 C12 . . 110.9(4) ?
C5 C4 H4 . . 120.7 ?
C3 C4 C5 . . 118.5(5) ?
C3 C4 H4 . . 120.7 ?
N6 C24 C25 . . 124.3(5) ?
N6 C24 C23 . . 116.7(4) ?
C25 C24 C23 . . 118.8(4) ?
N2 C6 C5 . . 110.5(4) ?
N2 C6 H6A . . 109.6 ?
N2 C6 H6B . . 109.6 ?
C5 C6 H6A . . 109.6 ?
C5 C6 H6B . . 109.6 ?
H6A C6 H6B . . 108.1 ?
C14 C10 C9 . . 114.7(4) ?
C14 C10 H10 . . 106.7 ?
C14 C10 C11 . . 111.4(4) ?
C9 C10 H10 . . 106.7 ?
C11 C10 C9 . . 110.3(4) ?
C11 C10 H10 . . 106.7 ?
N5 C23 C28 . . 112.0(5) ?
C24 C23 N5 . . 109.5(4) ?
C24 C23 C28 . . 108.9(4) ?
C29 C23 N5 . . 104.7(5) ?
C29 C23 C24 . . 109.9(5) ?
C29 C23 C28 . . 111.8(5) ?
C14 C15 H15A . . 120.0 ?
C14 C15 H15B . . 120.0 ?
H15A C15 H15B . . 120.0 ?
C30 C31 H31A . . 120.0 ?
C30 C31 H31B . . 120.0 ?
H31A C31 H31B . . 120.0 ?
C7 C13 H13A . . 109.5 ?
C7 C13 H13B . . 109.5 ?
C7 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C11 C10 . . 112.0(4) ?
C12 C11 H11A . . 109.2 ?
C12 C11 H11B . . 109.2 ?
C10 C11 H11A . . 109.2 ?
C10 C11 H11B . . 109.2 ?
H11A C11 H11B . . 107.9 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C17 C18 H18 . . 121.9 ?
C19 C18 H18 . . 121.9 ?
C19 C18 C17 . . 116.1(8) ?
N4 C17 C18 . . 124.7(7) ?
N4 C17 H17 . . 117.7 ?
C18 C17 H17 . . 117.7 ?
C30 C26 C25 . . 114.3(5) ?
C30 C26 H26 . . 107.1 ?
C30 C26 C27 . . 112.5(5) ?
C25 C26 H26 . . 107.1 ?
C27 C26 C25 . . 108.5(5) ?
C27 C26 H26 . . 107.1 ?
N4 C21 C22 . . 116.4(5) ?
N4 C21 C20 . . 117.2(8) ?
C22 C21 C20 . . 126.3(7) ?
C23 C28 H28A . . 109.2 ?
C23 C28 H28B . . 109.2 ?
H28A C28 H28B . . 107.9 ?
C27 C28 C23 . . 112.2(6) ?
C27 C28 H28A . . 109.2 ?
C27 C28 H28B . . 109.2 ?
C30 C32 H32A . . 109.5 ?
C30 C32 H32B . . 109.5 ?
C30 C32 H32C . . 109.5 ?
H32A C32 H32B . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N5 C22 H22A . . 109.7 ?
N5 C22 H22B . . 109.7 ?
C21 C22 N5 . . 110.0(4) ?
C21 C22 H22A . . 109.7 ?
C21 C22 H22B . . 109.7 ?
H22A C22 H22B . . 108.2 ?
C26 C27 H27A . . 109.3 ?
C26 C27 H27B . . 109.3 ?
C28 C27 C26 . . 111.5(5) ?
C28 C27 H27A . . 109.3 ?
C28 C27 H27B . . 109.3 ?
H27A C27 H27B . . 108.0 ?
C23 C29 H29A . . 109.5 ?
C23 C29 H29B . . 109.5 ?
C23 C29 H29C . . 109.5 ?
H29A C29 H29B . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C18 C19 H19 . . 118.5 ?
C18 C19 C20 . . 123.0(7) ?
C20 C19 H19 . . 118.5 ?
C21 C20 H20 . . 120.5 ?
C19 C20 C21 . . 119.0(7) ?
C19 C20 H20 . . 120.5 ?
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 Cl2 . 2.4762(11) ?
Ni1 Cl3 . 2.3964(10) ?
Ni1 Cl1 . 2.4408(12) ?
Ni1 N1 . 2.077(3) ?
Ni1 N3 . 2.041(3) ?
Ni1 N2 . 2.126(4) ?
Ni2 Cl2 . 2.4216(10) ?
Ni2 Cl3 . 2.4128(12) ?
Ni2 Cl4 . 2.4077(14) ?
Ni2 N6 . 2.027(3) ?
Ni2 N5 . 2.103(4) ?
Ni2 N4 . 2.095(4) ?
O1 H1 . 0.85(7) ?
O1 N3 . 1.403(5) ?
N1 C5 . 1.345(6) ?
N1 C1 . 1.338(5) ?
N3 C8 . 1.269(6) ?
N2 H2 . 0.77(5) ?
N2 C7 . 1.503(5) ?
N2 C6 . 1.477(5) ?
O2 H2A . 0.76(8) ?
O2 N6 . 1.385(5) ?
C8 C9 . 1.509(6) ?
C8 C7 . 1.513(7) ?
C5 C4 . 1.385(6) ?
C5 C6 . 1.508(6) ?
N6 C24 . 1.269(6) ?
N5 H5 . 0.93(7) ?
N5 C23 . 1.517(7) ?
N5 C22 . 1.524(9) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C12 C7 . 1.555(6) ?
C12 C11 . 1.528(7) ?
C14 C10 . 1.523(6) ?
C14 C15 . 1.326(7) ?
C14 C16 . 1.506(7) ?
C3 H3 . 0.9500 ?
C3 C2 . 1.373(8) ?
C3 C4 . 1.384(7) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9 C10 . 1.545(7) ?
C1 H1A . 0.9500 ?
C1 C2 . 1.396(6) ?
C30 C31 . 1.318(8) ?
C30 C26 . 1.521(8) ?
C30 C32 . 1.503(8) ?
N4 C17 . 1.359(8) ?
N4 C21 . 1.314(8) ?
C2 H2B . 0.9500 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 C24 . 1.495(6) ?
C25 C26 . 1.536(8) ?
C7 C13 . 1.545(5) ?
C4 H4 . 0.9500 ?
C24 C23 . 1.516(7) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C10 H10 . 1.0000 ?
C10 C11 . 1.540(8) ?
C23 C28 . 1.550(8) ?
C23 C29 . 1.502(9) ?
C15 H15A . 0.9500 ?
C15 H15B . 0.9500 ?
C31 H31A . 0.9500 ?
C31 H31B . 0.9500 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C18 H18 . 0.9500 ?
C18 C17 . 1.370(8) ?
C18 C19 . 1.318(12) ?
C17 H17 . 0.9500 ?
C26 H26 . 1.0000 ?
C26 C27 . 1.532(10) ?
C21 C22 . 1.457(12) ?
C21 C20 . 1.465(10) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C28 C27 . 1.525(9) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C19 H19 . 0.9500 ?
C19 C20 . 1.360(13) ?
C20 H20 . 0.9500 ?
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
_geom_hbond_publ_flag
O1 H1 Cl1 . 0.85(7) 2.32(6) 3.009(4) 139(6) yes
N2 H2 Cl4 . 0.77(5) 2.46(5) 3.209(4) 166(5) yes
O2 H2A Cl4 . 0.76(8) 2.31(7) 2.978(4) 147(7) yes
C3 H3 O1 2_746 0.95 2.58 3.432(5) 148.9 yes
C1 H1A Cl1 . 0.95 2.75 3.369(5) 123.7 yes
C6 H6A Cl2 . 0.99 2.76 3.309(5) 115.2 yes
C11 H11B Cl3 2_646 0.99 2.64 3.573(5) 156.4 yes
C17 H17 Cl4 . 0.95 2.69 3.327(6) 124.9 yes
C26 H26 O2 2 1.00 2.56 3.489(6) 154.1 yes
C22 H22B Cl2 . 0.99 2.81 3.352(6) 115.3 yes
C19 H19 Cl1 2_645 0.95 2.64 3.570(7) 166.6 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ni1 N1 C5 C4 . . . . -178.5(3) ?
Ni1 N1 C5 C6 . . . . 2.4(4) ?
Ni1 N1 C1 C2 . . . . 177.8(3) ?
Ni1 N3 C8 C9 . . . . 171.5(3) ?
Ni1 N3 C8 C7 . . . . -10.6(5) ?
Ni1 N2 C7 C8 . . . . -7.7(4) ?
Ni1 N2 C7 C12 . . . . -128.6(3) ?
Ni1 N2 C7 C13 . . . . 109.3(4) ?
Ni1 N2 C6 C5 . . . . 43.4(4) ?
Ni2 N6 C24 C25 . . . . 173.2(4) ?
Ni2 N6 C24 C23 . . . . -12.5(6) ?
Ni2 N5 C23 C24 . . . . -13.2(5) ?
Ni2 N5 C23 C28 . . . . -134.2(4) ?
Ni2 N5 C23 C29 . . . . 104.5(5) ?
Ni2 N5 C22 C21 . . . . 44.6(5) ?
Ni2 N4 C17 C18 . . . . 174.2(4) ?
Ni2 N4 C21 C22 . . . . 5.4(6) ?
Ni2 N4 C21 C20 . . . . -178.0(4) ?
O1 N3 C8 C9 . . . . -0.7(6) ?
O1 N3 C8 C7 . . . . 177.3(3) ?
N1 C5 C4 C3 . . . . 1.0(7) ?
N1 C5 C6 N2 . . . . -32.3(5) ?
N1 C1 C2 C3 . . . . -0.2(7) ?
N3 C8 C9 C10 . . . . -134.2(4) ?
N3 C8 C7 N2 . . . . 11.5(5) ?
N3 C8 C7 C12 . . . . 134.8(4) ?
N3 C8 C7 C13 . . . . -104.9(4) ?
O2 N6 C24 C25 . . . . 1.3(6) ?
O2 N6 C24 C23 . . . . 175.6(4) ?
C8 C9 C10 C14 . . . . 77.6(5) ?
C8 C9 C10 C11 . . . . -49.1(5) ?
C5 N1 C1 C2 . . . . 0.3(6) ?
N6 C24 C23 N5 . . . . 16.7(6) ?
N6 C24 C23 C28 . . . . 139.5(5) ?
N6 C24 C23 C29 . . . . -97.7(5) ?
N5 C23 C28 C27 . . . . 170.8(5) ?
C14 C10 C11 C12 . . . . -72.9(5) ?
C9 C8 C7 N2 . . . . -170.4(3) ?
C9 C8 C7 C12 . . . . -47.1(5) ?
C9 C8 C7 C13 . . . . 73.2(5) ?
C9 C10 C11 C12 . . . . 55.6(5) ?
C1 N1 C5 C4 . . . . -0.6(6) ?
C1 N1 C5 C6 . . . . -179.7(4) ?
C30 C26 C27 C28 . . . . -67.9(6) ?
N4 C21 C22 N5 . . . . -35.0(7) ?
N4 C21 C20 C19 . . . . 2.4(9) ?
C2 C3 C4 C5 . . . . -0.9(7) ?
C25 C24 C23 N5 . . . . -168.7(4) ?
C25 C24 C23 C28 . . . . -45.9(6) ?
C25 C24 C23 C29 . . . . 76.9(6) ?
C25 C26 C27 C28 . . . . 59.6(6) ?
C7 N2 C6 C5 . . . . -83.5(4) ?
C7 C8 C9 C10 . . . . 47.9(5) ?
C7 C12 C11 C10 . . . . -57.9(5) ?
C4 C5 C6 N2 . . . . 148.6(4) ?
C4 C3 C2 C1 . . . . 0.6(7) ?
C24 C25 C26 C30 . . . . 73.6(6) ?
C24 C25 C26 C27 . . . . -52.8(6) ?
C24 C23 C28 C27 . . . . 49.5(6) ?
C6 N2 C7 C8 . . . . 114.5(4) ?
C6 N2 C7 C12 . . . . -6.5(5) ?
C6 N2 C7 C13 . . . . -128.6(4) ?
C6 C5 C4 C3 . . . . 180.0(4) ?
C23 N5 C22 C21 . . . . -79.6(6) ?
C23 C28 C27 C26 . . . . -59.7(7) ?
C15 C14 C10 C9 . . . . -24.5(7) ?
C15 C14 C10 C11 . . . . 101.6(6) ?
C31 C30 C26 C25 . . . . -6.7(8) ?
C31 C30 C26 C27 . . . . 117.5(6) ?
C11 C12 C7 N2 . . . . 172.3(3) ?
C11 C12 C7 C8 . . . . 50.6(4) ?
C11 C12 C7 C13 . . . . -67.8(5) ?
C16 C14 C10 C9 . . . . 158.2(4) ?
C16 C14 C10 C11 . . . . -75.7(5) ?
C18 C19 C20 C21 . . . . 1.5(12) ?
C17 N4 C21 C22 . . . . -179.7(5) ?
C17 N4 C21 C20 . . . . -3.0(7) ?
C17 C18 C19 C20 . . . . -4.4(11) ?
C26 C25 C24 N6 . . . . -136.7(5) ?
C26 C25 C24 C23 . . . . 49.2(7) ?
C21 N4 C17 C18 . . . . 0.0(8) ?
C32 C30 C26 C25 . . . . 174.8(6) ?
C32 C30 C26 C27 . . . . -60.9(7) ?
C22 N5 C23 C24 . . . . 106.3(6) ?
C22 N5 C23 C28 . . . . -14.6(6) ?
C22 N5 C23 C29 . . . . -135.9(6) ?
C22 C21 C20 C19 . . . . 178.6(6) ?
C29 C23 C28 C27 . . . . -72.1(7) ?
C19 C18 C17 N4 . . . . 3.8(9) ?
C20 C21 C22 N5 . . . . 148.7(6) ?

_cod_database_fobs_code 2243940
