#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/14/2231488.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_2231488
loop_
_publ_author_name
'Xiong, Zhi-Qiang'
'Song, Xiu-Ying'
'Nie, Xu-Liang'
_publ_section_title
;
 Dichloridotetrakis(diniconazole)nickel(II)
;
_journal_coeditor_code           HB6336
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1213
_journal_paper_doi               10.1107/S160053681103128X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni Cl2 (C15 H17 Cl2 N3 O)4]'
_chemical_formula_moiety         'C60 H68 Cl10 N12 Ni O4'
_chemical_formula_sum            'C60 H68 Cl10 N12 Ni O4'
_chemical_formula_weight         1434.47
_chemical_name_common
;
Dichloridotetrakis(diniconazole)nickel(II)
;
_chemical_name_systematic
;
Dichloridotetrakis[(E)-(RS)-1-(2,4-dichlorophenyl)-4,4-
dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol]nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.6720(10)
_cell_angle_beta                 98.5210(10)
_cell_angle_gamma                106.7430(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7598(6)
_cell_length_b                   13.7800(9)
_cell_length_c                   15.1344(10)
_cell_measurement_reflns_used    3863
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.46
_cell_volume                     1727.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    '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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13440
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0405
_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)+(0.0497P)²+0.4285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                4766
_reflns_number_total             6383
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb6336.cif
_cod_data_source_block           I
_cod_database_code               2231488
_cod_database_fobs_code          2231488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ni Ni1 0.5000 0.0000 0.5000 0.02802(13) Uani d S 1 2
Cl Cl1 0.73567(8) -0.02454(5) 0.60068(4) 0.04154(18) Uani d . 1 1
Cl Cl5 0.58239(9) -0.34451(7) 0.02533(5) 0.0630(2) Uani d . 1 1
Cl Cl2 1.11706(10) 0.52902(6) 0.24982(6) 0.0638(2) Uani d . 1 1
Cl Cl3 1.66829(9) 0.47117(7) 0.18141(6) 0.0634(2) Uani d . 1 1
Cl Cl4 1.16064(13) -0.36651(8) -0.03016(7) 0.0854(3) Uani d . 1 1
N N4 0.6518(2) 0.13360(16) 0.45770(14) 0.0341(5) Uani d . 1 1
N N3 0.6487(2) -0.12645(16) 0.28494(13) 0.0332(5) Uani d . 1 1
N N1 0.5419(2) -0.08273(16) 0.39414(13) 0.0347(5) Uani d . 1 1
N N6 0.8613(2) 0.23450(15) 0.41014(13) 0.0316(5) Uani d . 1 1
C C2 0.6135(3) 0.2041(2) 0.4058(2) 0.0512(8) Uani d . 1 1
H H2 0.5084 0.2081 0.3926 0.061 Uiso calc R 1 1
C C12 0.4329(3) -0.1519(2) 0.33470(19) 0.0498(8) Uani d . 1 1
H H12 0.3248 -0.1765 0.3412 0.060 Uiso calc R 1 1
C C11 0.6754(3) -0.0703(2) 0.36072(16) 0.0351(6) Uani d . 1 1
H H11 0.7757 -0.0278 0.3866 0.042 Uiso calc R 1 1
C C20 0.7892(3) -0.3141(2) 0.06064(17) 0.0404(7) Uani d . 1 1
C C16 1.0225(3) -0.2331(2) 0.16512(18) 0.0419(7) Uani d . 1 1
H H16 1.0712 -0.1945 0.2181 0.050 Uiso calc R 1 1
N N2 0.4896(3) -0.1819(2) 0.26754(15) 0.0504(6) Uani d . 1 1
C C13 0.7614(3) -0.1355(2) 0.22698(15) 0.0317(6) Uani d . 1 1
C C14 0.7522(3) -0.2281(2) 0.19829(16) 0.0374(6) Uani d . 1 1
H H14 0.6722 -0.2810 0.2164 0.045 Uiso calc R 1 1
C C15 0.8564(3) -0.25637(19) 0.14017(16) 0.0352(6) Uani d . 1 1
C C19 0.8817(4) -0.3476(2) 0.00823(19) 0.0485(7) Uani d . 1 1
H H19 0.8341 -0.3863 -0.0448 0.058 Uiso calc R 1 1
C C17 1.1169(4) -0.2659(2) 0.1134(2) 0.0478(7) Uani d . 1 1
H H17 1.2281 -0.2494 0.1311 0.057 Uiso calc R 1 1
C C18 1.0450(4) -0.3230(2) 0.0357(2) 0.0493(8) Uani d . 1 1
C C1 0.8086(3) 0.15564(19) 0.45978(16) 0.0336(6) Uani d . 1 1
H H1 0.8741 0.1211 0.4914 0.040 Uiso calc R 1 1
C C27 1.0189(3) 0.27541(18) 0.38578(16) 0.0298(5) Uani d . 1 1
C C8 1.4775(3) 0.4233(2) 0.21011(17) 0.0405(7) Uani d . 1 1
C C9 1.3818(3) 0.4858(2) 0.21392(17) 0.0421(7) Uani d . 1 1
H H9 1.4153 0.5525 0.1973 0.051 Uiso calc R 1 1
C C5 1.1815(3) 0.3492(2) 0.26917(16) 0.0342(6) Uani d . 1 1
C C7 1.4256(3) 0.3228(2) 0.23023(18) 0.0463(7) Uani d . 1 1
H H7 1.4885 0.2798 0.2243 0.056 Uiso calc R 1 1
C C4 1.0282(3) 0.31053(19) 0.30519(17) 0.0355(6) Uani d . 1 1
H H4 0.9329 0.3110 0.2690 0.043 Uiso calc R 1 1
C C6 1.2785(3) 0.2874(2) 0.25922(18) 0.0426(7) Uani d . 1 1
H H6 1.2432 0.2197 0.2726 0.051 Uiso calc R 1 1
N N5 0.7347(3) 0.26722(19) 0.37477(18) 0.0533(7) Uani d . 1 1
C C10 1.2342(3) 0.4480(2) 0.24291(17) 0.0380(6) Uani d . 1 1
C C28 1.1612(3) 0.2793(2) 0.45744(17) 0.0352(6) Uani d . 1 1
H H28 1.2570 0.2937 0.4280 0.042 Uiso calc R 1 1
C C25 0.8684(3) -0.0378(2) 0.19969(16) 0.0358(6) Uani d . 1 1
H H25 0.9532 -0.0544 0.1725 0.043 Uiso calc R 1 1
C C29 1.1960(3) 0.3618(2) 0.53325(18) 0.0428(7) Uani d . 1 1
C C26 0.7828(4) 0.0188(2) 0.13069(19) 0.0500(8) Uani d . 1 1
O O2 1.1449(2) 0.18368(14) 0.49624(13) 0.0449(5) Uani d . 1 1
H H2A 1.1757 0.1469 0.4644 0.067 Uiso calc R 1 1
O O1 0.9460(2) 0.03079(14) 0.27532(12) 0.0452(5) Uani d . 1 1
H H1A 1.0243 0.0149 0.3002 0.068 Uiso calc R 1 1
C C30 0.6677(4) 0.0650(3) 0.1709(3) 0.0728(11) Uani d . 1 1
H H30A 0.6340 0.1104 0.1300 0.109 Uiso calc R 1 1
H H30B 0.7220 0.1019 0.2264 0.109 Uiso calc R 1 1
H H30C 0.5750 0.0119 0.1816 0.109 Uiso calc R 1 1
C C31 0.9151(5) 0.1044(3) 0.0990(3) 0.0811(12) Uani d . 1 1
H H31A 0.8668 0.1393 0.0535 0.122 Uiso calc R 1 1
H H31B 0.9895 0.0762 0.0749 0.122 Uiso calc R 1 1
H H31C 0.9716 0.1513 0.1486 0.122 Uiso calc R 1 1
C C32 1.0688(4) 0.3386(3) 0.5958(2) 0.0628(9) Uani d . 1 1
H H32A 1.0568 0.2719 0.6171 0.094 Uiso calc R 1 1
H H32B 0.9674 0.3418 0.5637 0.094 Uiso calc R 1 1
H H32C 1.1027 0.3877 0.6457 0.094 Uiso calc R 1 1
C C33 1.3603(4) 0.3659(3) 0.5870(2) 0.0716(10) Uani d . 1 1
H H33A 1.3912 0.4200 0.6325 0.107 Uiso calc R 1 1
H H33B 1.4397 0.3775 0.5478 0.107 Uiso calc R 1 1
H H33C 1.3532 0.3026 0.6145 0.107 Uiso calc R 1 1
C C34 1.2064(5) 0.4639(2) 0.4925(2) 0.0731(11) Uani d . 1 1
H H34A 1.2360 0.5165 0.5394 0.110 Uiso calc R 1 1
H H34B 1.1034 0.4617 0.4589 0.110 Uiso calc R 1 1
H H34C 1.2863 0.4777 0.4536 0.110 Uiso calc R 1 1
C C35 0.6923(5) -0.0543(3) 0.0510(2) 0.0822(12) Uani d . 1 1
H H35A 0.6015 -0.1035 0.0687 0.123 Uiso calc R 1 1
H H35B 0.7633 -0.0882 0.0307 0.123 Uiso calc R 1 1
H H35C 0.6552 -0.0171 0.0035 0.123 Uiso calc R 1 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'
Cl Cl 0.1484 0.1585 '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
N1 Ni1 N1 2_656 . 180.0
N1 Ni1 N4 2_656 . 90.43(8)
N1 Ni1 N4 . . 89.57(8)
N1 Ni1 N4 2_656 2_656 89.57(8)
N1 Ni1 N4 . 2_656 90.43(8)
N4 Ni1 N4 . 2_656 180.00(9)
N1 Ni1 Cl1 2_656 2_656 91.80(6)
N1 Ni1 Cl1 . 2_656 88.20(6)
N4 Ni1 Cl1 . 2_656 90.45(6)
N4 Ni1 Cl1 2_656 2_656 89.55(6)
N1 Ni1 Cl1 2_656 . 88.20(6)
N1 Ni1 Cl1 . . 91.80(6)
N4 Ni1 Cl1 . . 89.55(6)
N4 Ni1 Cl1 2_656 . 90.45(6)
Cl1 Ni1 Cl1 2_656 . 180.0000(10)
C1 N4 C2 . . 102.5(2)
C1 N4 Ni1 . . 126.49(17)
C2 N4 Ni1 . . 129.53(17)
C11 N3 N2 . . 109.2(2)
C11 N3 C13 . . 129.2(2)
N2 N3 C13 . . 121.6(2)
C11 N1 C12 . . 102.3(2)
C11 N1 Ni1 . . 128.67(17)
C12 N1 Ni1 . . 128.40(17)
C1 N6 N5 . . 109.0(2)
C1 N6 C27 . . 128.9(2)
N5 N6 C27 . . 121.71(19)
N5 C2 N4 . . 115.4(2)
N5 C2 H2 . . 122.3
N4 C2 H2 . . 122.3
N2 C12 N1 . . 115.6(2)
N2 C12 H12 . . 122.2
N1 C12 H12 . . 122.2
N1 C11 N3 . . 111.1(2)
N1 C11 H11 . . 124.5
N3 C11 H11 . . 124.5
C19 C20 C15 . . 122.1(3)
C19 C20 Cl5 . . 118.7(2)
C15 C20 Cl5 . . 119.2(2)
C17 C16 C15 . . 121.6(3)
C17 C16 H16 . . 119.2
C15 C16 H16 . . 119.2
C12 N2 N3 . . 101.9(2)
C14 C13 N3 . . 116.9(2)
C14 C13 C25 . . 126.6(2)
N3 C13 C25 . . 116.4(2)
C13 C14 C15 . . 126.6(2)
C13 C14 H14 . . 116.7
C15 C14 H14 . . 116.7
C20 C15 C16 . . 117.1(2)
C20 C15 C14 . . 120.6(2)
C16 C15 C14 . . 122.1(2)
C18 C19 C20 . . 118.7(3)
C18 C19 H19 . . 120.6
C20 C19 H19 . . 120.6
C18 C17 C16 . . 119.1(3)
C18 C17 H17 . . 120.4
C16 C17 H17 . . 120.4
C17 C18 C19 . . 121.4(3)
C17 C18 Cl4 . . 120.1(2)
C19 C18 Cl4 . . 118.5(2)
N4 C1 N6 . . 110.7(2)
N4 C1 H1 . . 124.6
N6 C1 H1 . . 124.6
C4 C27 N6 . . 118.0(2)
C4 C27 C28 . . 125.5(2)
N6 C27 C28 . . 116.37(19)
C9 C8 C7 . . 121.1(3)
C9 C8 Cl3 . . 119.7(2)
C7 C8 Cl3 . . 119.2(2)
C8 C9 C10 . . 118.9(3)
C8 C9 H9 . . 120.6
C10 C9 H9 . . 120.6
C6 C5 C10 . . 116.8(2)
C6 C5 C4 . . 121.2(2)
C10 C5 C4 . . 122.0(2)
C6 C7 C8 . . 118.7(3)
C6 C7 H7 . . 120.7
C8 C7 H7 . . 120.7
C27 C4 C5 . . 123.9(2)
C27 C4 H4 . . 118.1
C5 C4 H4 . . 118.1
C7 C6 C5 . . 122.4(3)
C7 C6 H6 . . 118.8
C5 C6 H6 . . 118.8
C2 N5 N6 . . 102.3(2)
C9 C10 C5 . . 122.0(3)
C9 C10 Cl2 . . 118.2(2)
C5 C10 Cl2 . . 119.8(2)
O2 C28 C27 . . 111.6(2)
O2 C28 C29 . . 108.5(2)
C27 C28 C29 . . 115.3(2)
O2 C28 H28 . . 107.0
C27 C28 H28 . . 107.0
C29 C28 H28 . . 107.0
O1 C25 C13 . . 111.5(2)
O1 C25 C26 . . 108.0(2)
C13 C25 C26 . . 114.9(2)
O1 C25 H25 . . 107.4
C13 C25 H25 . . 107.4
C26 C25 H25 . . 107.4
C34 C29 C33 . . 109.3(3)
C34 C29 C32 . . 110.2(3)
C33 C29 C32 . . 109.0(2)
C34 C29 C28 . . 109.1(2)
C33 C29 C28 . . 106.4(2)
C32 C29 C28 . . 112.7(2)
C35 C26 C30 . . 110.5(3)
C35 C26 C31 . . 109.0(3)
C30 C26 C31 . . 108.9(3)
C35 C26 C25 . . 109.1(2)
C30 C26 C25 . . 112.3(2)
C31 C26 C25 . . 107.0(3)
C28 O2 H2A . . 109.5
C25 O1 H1A . . 109.5
C26 C30 H30A . . 109.5
C26 C30 H30B . . 109.5
H30A C30 H30B . . 109.5
C26 C30 H30C . . 109.5
H30A C30 H30C . . 109.5
H30B C30 H30C . . 109.5
C26 C31 H31A . . 109.5
C26 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
C26 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
C29 C32 H32A . . 109.5
C29 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
C29 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
C29 C33 H33A . . 109.5
C29 C33 H33B . . 109.5
H33A C33 H33B . . 109.5
C29 C33 H33C . . 109.5
H33A C33 H33C . . 109.5
H33B C33 H33C . . 109.5
C29 C34 H34A . . 109.5
C29 C34 H34B . . 109.5
H34A C34 H34B . . 109.5
C29 C34 H34C . . 109.5
H34A C34 H34C . . 109.5
H34B C34 H34C . . 109.5
C26 C35 H35A . . 109.5
C26 C35 H35B . . 109.5
H35A C35 H35B . . 109.5
C26 C35 H35C . . 109.5
H35A C35 H35C . . 109.5
H35B C35 H35C . . 109.5
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 N1 2_656 2.091(2) ?
Ni1 N1 . 2.091(2) y
Ni1 N4 . 2.106(2) y
Ni1 N4 2_656 2.106(2) ?
Ni1 Cl1 2_656 2.4860(6) ?
Ni1 Cl1 . 2.4860(6) y
Cl5 C20 . 1.736(3) ?
Cl2 C10 . 1.732(3) ?
Cl3 C8 . 1.733(3) ?
Cl4 C18 . 1.737(3) ?
N4 C1 . 1.314(3) ?
N4 C2 . 1.343(3) ?
N3 C11 . 1.328(3) ?
N3 N2 . 1.367(3) ?
N3 C13 . 1.444(3) ?
N1 C11 . 1.310(3) ?
N1 C12 . 1.353(3) ?
N6 C1 . 1.338(3) ?
N6 N5 . 1.355(3) ?
N6 C27 . 1.438(3) ?
C2 N5 . 1.315(3) ?
C2 H2 . 0.9300 ?
C12 N2 . 1.307(3) ?
C12 H12 . 0.9300 ?
C11 H11 . 0.9300 ?
C20 C19 . 1.377(4) ?
C20 C15 . 1.387(4) ?
C16 C17 . 1.378(4) ?
C16 C15 . 1.389(4) ?
C16 H16 . 0.9300 ?
C13 C14 . 1.319(4) ?
C13 C25 . 1.504(4) ?
C14 C15 . 1.481(3) ?
C14 H14 . 0.9300 ?
C19 C18 . 1.370(4) ?
C19 H19 . 0.9300 ?
C17 C18 . 1.368(4) ?
C17 H17 . 0.9300 ?
C1 H1 . 0.9300 ?
C27 C4 . 1.323(3) ?
C27 C28 . 1.514(3) ?
C8 C9 . 1.371(4) ?
C8 C7 . 1.380(4) ?
C9 C10 . 1.386(4) ?
C9 H9 . 0.9300 ?
C5 C6 . 1.386(4) ?
C5 C10 . 1.389(4) ?
C5 C4 . 1.481(3) ?
C7 C6 . 1.378(4) ?
C7 H7 . 0.9300 ?
C4 H4 . 0.9300 ?
C6 H6 . 0.9300 ?
C28 O2 . 1.426(3) ?
C28 C29 . 1.539(4) ?
C28 H28 . 0.9800 ?
C25 O1 . 1.428(3) ?
C25 C26 . 1.545(4) ?
C25 H25 . 0.9800 ?
C29 C34 . 1.527(4) ?
C29 C33 . 1.531(4) ?
C29 C32 . 1.534(4) ?
C26 C35 . 1.525(4) ?
C26 C30 . 1.528(5) ?
C26 C31 . 1.535(4) ?
O2 H2A . 0.8200 ?
O1 H1A . 0.8200 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 0.9600 ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
C35 H35A . 0.9600 ?
C35 H35B . 0.9600 ?
C35 H35C . 0.9600 ?
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
O1 H1A Cl1 2_756 0.82 2.36 3.1460(19) 160
O2 H2A Cl1 2_756 0.82 2.32 3.123(2) 169
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
N1 Ni1 N4 C1 2_656 112.5(2)
N1 Ni1 N4 C1 . -67.5(2)
N4 Ni1 N4 C1 2_656 -2E1(6)
Cl1 Ni1 N4 C1 2_656 -155.7(2)
Cl1 Ni1 N4 C1 . 24.3(2)
N1 Ni1 N4 C2 2_656 -84.0(3)
N1 Ni1 N4 C2 . 96.0(3)
N4 Ni1 N4 C2 2_656 15E1(7)
Cl1 Ni1 N4 C2 2_656 7.8(2)
Cl1 Ni1 N4 C2 . -172.2(2)
N1 Ni1 N1 C11 2_656 -9E1(10)
N4 Ni1 N1 C11 . 37.1(2)
N4 Ni1 N1 C11 2_656 -142.9(2)
Cl1 Ni1 N1 C11 2_656 127.5(2)
Cl1 Ni1 N1 C11 . -52.5(2)
N1 Ni1 N1 C12 2_656 10E1(10)
N4 Ni1 N1 C12 . -131.9(2)
N4 Ni1 N1 C12 2_656 48.1(2)
Cl1 Ni1 N1 C12 2_656 -41.4(2)
Cl1 Ni1 N1 C12 . 138.6(2)
C1 N4 C2 N5 . 0.8(4)
Ni1 N4 C2 N5 . -165.7(2)
C11 N1 C12 N2 . -0.5(3)
Ni1 N1 C12 N2 . 170.7(2)
C12 N1 C11 N3 . 1.3(3)
Ni1 N1 C11 N3 . -169.85(16)
N2 N3 C11 N1 . -1.7(3)
C13 N3 C11 N1 . -179.9(2)
N1 C12 N2 N3 . -0.5(3)
C11 N3 N2 C12 . 1.3(3)
C13 N3 N2 C12 . 179.6(2)
C11 N3 C13 C14 . 134.6(3)
N2 N3 C13 C14 . -43.4(3)
C11 N3 C13 C25 . -50.1(3)
N2 N3 C13 C25 . 131.9(2)
N3 C13 C14 C15 . -178.7(2)
C25 C13 C14 C15 . 6.6(4)
C19 C20 C15 C16 . 0.2(4)
Cl5 C20 C15 C16 . -179.4(2)
C19 C20 C15 C14 . -175.3(3)
Cl5 C20 C15 C14 . 5.1(4)
C17 C16 C15 C20 . -0.1(4)
C17 C16 C15 C14 . 175.4(2)
C13 C14 C15 C20 . -124.7(3)
C13 C14 C15 C16 . 60.0(4)
C15 C20 C19 C18 . -0.1(4)
Cl5 C20 C19 C18 . 179.5(2)
C15 C16 C17 C18 . -0.3(4)
C16 C17 C18 C19 . 0.4(4)
C16 C17 C18 Cl4 . -179.3(2)
C20 C19 C18 C17 . -0.3(5)
C20 C19 C18 Cl4 . 179.4(2)
C2 N4 C1 N6 . -1.0(3)
Ni1 N4 C1 N6 . 166.02(16)
N5 N6 C1 N4 . 1.0(3)
C27 N6 C1 N4 . -172.0(2)
C1 N6 C27 C4 . 143.7(3)
N5 N6 C27 C4 . -28.5(4)
C1 N6 C27 C28 . -39.4(3)
N5 N6 C27 C28 . 148.4(2)
C7 C8 C9 C10 . 3.3(4)
Cl3 C8 C9 C10 . -175.63(19)
C9 C8 C7 C6 . -3.6(4)
Cl3 C8 C7 C6 . 175.4(2)
N6 C27 C4 C5 . -176.3(2)
C28 C27 C4 C5 . 7.1(4)
C6 C5 C4 C27 . 60.4(4)
C10 C5 C4 C27 . -120.3(3)
C8 C7 C6 C5 . -0.2(4)
C10 C5 C6 C7 . 4.1(4)
C4 C5 C6 C7 . -176.6(2)
N4 C2 N5 N6 . -0.2(4)
C1 N6 N5 C2 . -0.4(3)
C27 N6 N5 C2 . 173.1(2)
C8 C9 C10 C5 . 0.8(4)
C8 C9 C10 Cl2 . 178.5(2)
C6 C5 C10 C9 . -4.4(4)
C4 C5 C10 C9 . 176.3(2)
C6 C5 C10 Cl2 . 178.0(2)
C4 C5 C10 Cl2 . -1.3(3)
C4 C27 C28 O2 . -132.6(3)
N6 C27 C28 O2 . 50.7(3)
C4 C27 C28 C29 . 103.0(3)
N6 C27 C28 C29 . -73.7(3)
C14 C13 C25 O1 . -135.0(3)
N3 C13 C25 O1 . 50.2(3)
C14 C13 C25 C26 . 101.7(3)
N3 C13 C25 C26 . -73.1(3)
O2 C28 C29 C34 . -177.5(2)
C27 C28 C29 C34 . -51.5(3)
O2 C28 C29 C33 . 64.7(3)
C27 C28 C29 C33 . -169.3(2)
O2 C28 C29 C32 . -54.8(3)
C27 C28 C29 C32 . 71.2(3)
O1 C25 C26 C35 . -177.4(3)
C13 C25 C26 C35 . -52.2(3)
O1 C25 C26 C30 . -54.5(3)
C13 C25 C26 C30 . 70.7(3)
O1 C25 C26 C31 . 64.9(3)
C13 C25 C26 C31 . -169.9(3)
