#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/46/2204633.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_2204633
loop_
_publ_author_name
'Shao, Si-Chang'
'Liu, Zhao-Di'
'Zhu, Hai-Liang'
_publ_section_title
;trans-Diaquabis[4-(4-methylphenyl)-3,5-bis(2-pyridyl)-4H-1,2,4-triazole]nickel(II)
 diperchlorate tetrahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1815
_journal_page_last               m1816
_journal_paper_doi               10.1107/S1600536804028557
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (C19 H15 N5)2 (H2 O)2] (Cl O4)2, 4H2 O'
_chemical_formula_moiety         'C38 H34 N10 Ni O2 2+, 2Cl O4 -, 4H2 O'
_chemical_formula_sum            'C38 H42 Cl2 N10 Ni O14'
_chemical_formula_weight         988.39
_chemical_name_systematic
;
trans-Diaquabis[4-(4-methylphenyl)-3,5-bis(2-pyridyl)-4H-1,2,4-
triazole]nickel(II) diperchlorate tetrahydrate
;
_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                 95.168(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.139(3)
_cell_length_b                   15.480(6)
_cell_length_c                   16.240(6)
_cell_measurement_reflns_used    12113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      4.2
_cell_volume                     2288.2(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.1320
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11832
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.9467
_exptl_absorpt_correction_T_min  0.8869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.079P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                1637
_reflns_number_total             4035
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6467.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204633
_cod_database_fobs_code          2204633
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_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
_atom_site_type_symbol
Ni1 0.5000 0.5000 0.5000 0.0543(4) Uani d S 1 . . Ni
N1 0.5200(5) 0.5606(3) 0.2565(3) 0.0516(12) Uani d . 1 . . N
N2 0.5601(5) 0.5121(3) 0.3820(3) 0.0567(13) Uani d . 1 . . N
N3 0.6868(5) 0.4993(3) 0.3444(3) 0.0578(13) Uani d . 1 . . N
N4 0.3086(5) 0.5501(3) 0.4364(3) 0.0550(13) Uani d . 1 . . N
N5 0.8649(6) 0.4648(4) 0.2176(4) 0.092(2) Uani d . 1 . . N
O1W 0.4285(6) 0.3757(3) 0.4747(3) 0.0774(16) Uani d . 1 . . O
H1WA 0.371(8) 0.368(5) 0.438(4) 0.080 Uiso d . 1 . . H
H1WB 0.416(7) 0.347(4) 0.515(4) 0.080 Uiso d . 1 . . H
O2W 0.7656(10) 0.8529(5) 0.1554(5) 0.166(3) Uani d D 1 . . O
H2WA 0.757(8) 0.8004(16) 0.161(5) 0.080 Uiso d D 1 . . H
O3W 1.0669(9) 0.8312(7) 0.1631(7) 0.214(4) Uani d D 1 . . O
H3WA 0.997(7) 0.866(4) 0.146(4) 0.080 Uiso d D 1 . . H
C1 0.4620(6) 0.5478(4) 0.3301(3) 0.0499(15) Uani d . 1 . . C
C2 0.6606(7) 0.5290(4) 0.2699(4) 0.0552(16) Uani d . 1 . . C
C3 0.3157(6) 0.5683(4) 0.3560(4) 0.0537(16) Uani d . 1 . . C
C4 0.1991(7) 0.6010(4) 0.3072(4) 0.0661(18) Uani d . 1 . . C
H4 0.2071 0.6125 0.2516 0.079 Uiso calc R 1 . . H
C5 0.0694(7) 0.6167(4) 0.3420(4) 0.075(2) Uani d . 1 . . C
H5 -0.0107 0.6406 0.3106 0.090 Uiso calc R 1 . . H
C6 0.0607(7) 0.5966(4) 0.4235(5) 0.074(2) Uani d . 1 . . C
H6 -0.0266 0.6047 0.4478 0.089 Uiso calc R 1 . . H
C7 0.1819(7) 0.5644(4) 0.4685(4) 0.0669(18) Uani d . 1 . . C
H7 0.1757 0.5520 0.5241 0.080 Uiso calc R 1 . . H
C8 0.7730(7) 0.5311(5) 0.2095(4) 0.0652(19) Uani d . 1 . . C
C9 0.7831(7) 0.5965(5) 0.1545(4) 0.084(2) Uani d . 1 . . C
H9 0.7154 0.6415 0.1512 0.101 Uiso calc R 1 . . H
C10 0.8962(9) 0.5946(6) 0.1036(4) 0.103(3) Uani d U 1 . . C
H10 0.9079 0.6385 0.0657 0.124 Uiso calc R 1 . . H
C11 0.9897(10) 0.5265(7) 0.1110(5) 0.108(3) Uani d U 1 . . C
H11 1.0655 0.5229 0.0765 0.129 Uiso calc R 1 . . H
C12 0.9750(9) 0.4641(6) 0.1670(6) 0.108(3) Uani d U 1 . . C
H12 1.0425 0.4190 0.1713 0.130 Uiso calc R 1 . . H
C13 0.4516(6) 0.5951(4) 0.1806(3) 0.0498(15) Uani d . 1 . . C
C14 0.4280(7) 0.6819(4) 0.1720(4) 0.0659(18) Uani d . 1 . . C
H14 0.4527 0.7191 0.2160 0.079 Uiso calc R 1 . . H
C15 0.3677(7) 0.7135(4) 0.0979(5) 0.0756(19) Uani d . 1 . . C
H15 0.3504 0.7725 0.0924 0.091 Uiso calc R 1 . . H
C16 0.3317(7) 0.6601(5) 0.0311(4) 0.0657(18) Uani d . 1 . . C
C17 0.3563(6) 0.5731(5) 0.0415(4) 0.0632(18) Uani d . 1 . . C
H17 0.3320 0.5357 -0.0024 0.076 Uiso calc R 1 . . H
C18 0.4166(6) 0.5403(4) 0.1164(4) 0.0549(16) Uani d . 1 . . C
H18 0.4329 0.4812 0.1227 0.066 Uiso calc R 1 . . H
C19 0.2682(8) 0.6959(5) -0.0509(4) 0.104(3) Uani d . 1 . . C
H19A 0.2506 0.6495 -0.0898 0.156 Uiso calc R 1 . . H
H19B 0.3361 0.7362 -0.0713 0.156 Uiso calc R 1 . . H
H19C 0.1772 0.7248 -0.0438 0.156 Uiso calc R 1 . . H
Cl1 0.2960(2) 0.28184(14) 0.12820(13) 0.1028(7) Uani d D 1 . . Cl
O1A 0.4237(11) 0.2330(8) 0.1111(7) 0.079(4) Uiso d PD 0.360(4) A 1 O
O2A 0.331(2) 0.3619(9) 0.1691(12) 0.221(14) Uiso d PD 0.360(4) A 1 O
O3A 0.2304(16) 0.2277(10) 0.1899(8) 0.128(6) Uiso d PD 0.360(4) A 1 O
O4A 0.1854(16) 0.2902(13) 0.0610(9) 0.192(9) Uiso d PD 0.360(4) A 1 O
O1B 0.1408(9) 0.2882(10) 0.1342(11) 0.181(8) Uiso d PD 0.418(9) A 2 O
O2B 0.3766(12) 0.3321(7) 0.1935(6) 0.080(4) Uiso d PD 0.418(9) A 2 O
O3B 0.3287(14) 0.3230(8) 0.0514(5) 0.114(5) Uiso d PD 0.418(9) A 2 O
O4B 0.3434(14) 0.1944(5) 0.1313(8) 0.107(5) Uiso d PD 0.418(9) A 2 O
O1C 0.2480(19) 0.3542(9) 0.0785(10) 0.066(7) Uiso d PD 0.222(9) A 3 O
O2C 0.264(3) 0.2031(10) 0.0816(13) 0.173(14) Uiso d PD 0.222(9) A 3 O
O3C 0.4488(12) 0.288(2) 0.1557(18) 0.26(2) Uiso d PD 0.222(9) A 3 O
O4C 0.207(2) 0.2768(15) 0.1977(10) 0.117(11) Uiso d PD 0.222(9) A 3 O
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
N2 Ni1 N2 3_666 . 180.0000(10) ?
N2 Ni1 O1W 3_666 . 89.69(19) ?
N2 Ni1 O1W . . 90.31(19) y
N2 Ni1 O1W 3_666 3_666 90.31(19) ?
N2 Ni1 O1W . 3_666 89.69(19) y
O1W Ni1 O1W . 3_666 180.0000(10) ?
N2 Ni1 N4 3_666 . 102.24(19) ?
N2 Ni1 N4 . . 77.76(19) y
O1W Ni1 N4 . . 90.65(19) y
O1W Ni1 N4 3_666 . 89.35(19) ?
N2 Ni1 N4 3_666 3_666 77.76(19) ?
N2 Ni1 N4 . 3_666 102.24(19) y
O1W Ni1 N4 . 3_666 89.35(19) y
O1W Ni1 N4 3_666 3_666 90.65(19) ?
N4 Ni1 N4 . 3_666 180.0000(10) ?
C1 N1 C2 . . 104.0(5) ?
C1 N1 C13 . . 129.3(5) ?
C2 N1 C13 . . 126.7(4) ?
C1 N2 N3 . . 109.5(5) ?
C1 N2 Ni1 . . 114.8(4) ?
N3 N2 Ni1 . . 135.4(4) ?
C2 N3 N2 . . 105.9(5) ?
C7 N4 C3 . . 117.7(5) ?
C7 N4 Ni1 . . 125.9(4) ?
C3 N4 Ni1 . . 116.4(4) ?
C8 N5 C12 . . 116.4(7) ?
Ni1 O1W H1WA . . 118(5) ?
Ni1 O1W H1WB . . 115(5) ?
H1WA O1W H1WB . . 114(8) ?
N2 C1 N1 . . 109.3(5) ?
N2 C1 C3 . . 119.9(5) ?
N1 C1 C3 . . 130.8(6) ?
N3 C2 N1 . . 111.4(5) ?
N3 C2 C8 . . 123.0(6) ?
N1 C2 C8 . . 125.5(6) ?
N4 C3 C4 . . 122.5(5) ?
N4 C3 C1 . . 111.0(5) ?
C4 C3 C1 . . 126.5(6) ?
C3 C4 C5 . . 118.8(6) ?
C3 C4 H4 . . 120.6 ?
C5 C4 H4 . . 120.6 ?
C6 C5 C4 . . 118.8(6) ?
C6 C5 H5 . . 120.6 ?
C4 C5 H5 . . 120.6 ?
C7 C6 C5 . . 119.0(6) ?
C7 C6 H6 . . 120.5 ?
C5 C6 H6 . . 120.5 ?
N4 C7 C6 . . 123.0(6) ?
N4 C7 H7 . . 118.5 ?
C6 C7 H7 . . 118.5 ?
N5 C8 C9 . . 124.2(6) ?
N5 C8 C2 . . 112.8(6) ?
C9 C8 C2 . . 122.9(7) ?
C8 C9 C10 . . 118.4(7) ?
C8 C9 H9 . . 120.8 ?
C10 C9 H9 . . 120.8 ?
C11 C10 C9 . . 117.7(8) ?
C11 C10 H10 . . 121.2 ?
C9 C10 H10 . . 121.2 ?
C12 C11 C10 . . 121.2(8) ?
C12 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
C11 C12 N5 . . 122.0(8) ?
C11 C12 H12 . . 119.0 ?
N5 C12 H12 . . 119.0 ?
C18 C13 C14 . . 120.8(6) ?
C18 C13 N1 . . 118.8(6) ?
C14 C13 N1 . . 120.4(6) ?
C13 C14 C15 . . 119.2(6) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
C14 C15 C16 . . 121.8(6) ?
C14 C15 H15 . . 119.1 ?
C16 C15 H15 . . 119.1 ?
C17 C16 C15 . . 117.8(6) ?
C17 C16 C19 . . 120.9(7) ?
C15 C16 C19 . . 121.3(7) ?
C16 C17 C18 . . 121.1(6) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
C13 C18 C17 . . 119.4(6) ?
C13 C18 H18 . . 120.3 ?
C17 C18 H18 . . 120.3 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O4A Cl1 O2A . . 112.9(9) ?
O1C Cl1 O3C . . 111.5(10) ?
O4B Cl1 O1B . . 111.3(7) ?
O4A Cl1 O1A . . 115.6(8) ?
O2A Cl1 O1A . . 113.4(8) ?
O1C Cl1 O2C . . 109.1(9) ?
O3C Cl1 O2C . . 111.3(10) ?
O1C Cl1 O4C . . 108.4(9) ?
O3C Cl1 O4C . . 111.2(10) ?
O2C Cl1 O4C . . 105.0(9) ?
O4B Cl1 O3B . . 111.2(7) ?
O1B Cl1 O3B . . 108.0(7) ?
O4B Cl1 O2B . . 110.5(6) ?
O1B Cl1 O2B . . 110.6(7) ?
O3B Cl1 O2B . . 105.1(6) ?
O4A Cl1 O3A . . 105.5(8) ?
O2A Cl1 O3A . . 105.3(8) ?
O1A Cl1 O3A . . 102.7(7) ?
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 N2 3_666 2.048(4) ?
Ni1 N2 . 2.048(4) y
Ni1 O1W . 2.062(5) y
Ni1 O1W 3_666 2.062(5) ?
Ni1 N4 . 2.098(5) y
Ni1 N4 3_666 2.098(5) ?
N1 C1 . 1.365(6) ?
N1 C2 . 1.374(7) ?
N1 C13 . 1.434(7) ?
N2 C1 . 1.298(7) ?
N2 N3 . 1.371(5) ?
N3 C2 . 1.297(7) ?
N4 C7 . 1.330(6) ?
N4 C3 . 1.343(7) ?
N5 C8 . 1.325(8) ?
N5 C12 . 1.355(9) ?
O1W H1WA . 0.77(6) ?
O1W H1WB . 0.80(6) ?
O2W H2WA . 0.82(2) ?
O3W H3WA . 0.86(2) ?
C1 C3 . 1.472(7) ?
C2 C8 . 1.483(8) ?
C3 C4 . 1.367(7) ?
C4 C5 . 1.379(8) ?
C4 H4 . 0.93 ?
C5 C6 . 1.369(8) ?
C5 H5 . 0.93 ?
C6 C7 . 1.365(8) ?
C6 H6 . 0.93 ?
C7 H7 . 0.93 ?
C8 C9 . 1.359(8) ?
C9 C10 . 1.380(9) ?
C9 H9 . 0.93 ?
C10 C11 . 1.356(11) ?
C10 H10 . 0.93 ?
C11 C12 . 1.343(11) ?
C11 H11 . 0.93 ?
C12 H12 . 0.93 ?
C13 C18 . 1.360(7) ?
C13 C14 . 1.367(8) ?
C14 C15 . 1.368(8) ?
C14 H14 . 0.93 ?
C15 C16 . 1.379(8) ?
C15 H15 . 0.93 ?
C16 C17 . 1.373(8) ?
C16 C19 . 1.509(8) ?
C17 C18 . 1.386(8) ?
C17 H17 . 0.93 ?
C18 H18 . 0.93 ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
Cl1 O4B . 1.420(7) ?
Cl1 O4A . 1.425(8) ?
Cl1 O1C . 1.426(8) ?
Cl1 O2A . 1.428(8) ?
Cl1 O3C . 1.430(9) ?
Cl1 O1B . 1.434(8) ?
Cl1 O1A . 1.438(7) ?
Cl1 O2C . 1.450(9) ?
Cl1 O4C . 1.453(8) ?
Cl1 O3B . 1.456(7) ?
Cl1 O2B . 1.460(7) ?
Cl1 O3A . 1.475(8) ?
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
O1W H1WA O2W 2_645 0.77(6) 1.89(6) 2.657(9) 178(8)
O1W H1WB O1A 4_566 0.80(6) 1.99(6) 2.785(12) 169(7)
O1W H1WB O4B 4_566 0.80(6) 2.16(6) 2.933(13) 162(7)
O1W H1WB O2C 4_566 0.80(6) 2.00(6) 2.69(2) 144(6)
O3W H3WA O2W . 0.86(2) 2.15(7) 2.766(12) 129(7)
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
O1W Ni1 N2 C1 . 94.9(4)
O1W Ni1 N2 C1 3_666 -85.1(4)
N4 Ni1 N2 C1 . 4.3(4)
N4 Ni1 N2 C1 3_666 -175.7(4)
O1W Ni1 N2 N3 . -93.1(5)
O1W Ni1 N2 N3 3_666 86.9(5)
N4 Ni1 N2 N3 . 176.3(6)
N4 Ni1 N2 N3 3_666 -3.7(6)
C1 N2 N3 C2 . 0.5(6)
Ni1 N2 N3 C2 . -171.8(4)
N2 Ni1 N4 C7 3_666 -2.9(5)
N2 Ni1 N4 C7 . 177.1(5)
O1W Ni1 N4 C7 . 86.9(5)
O1W Ni1 N4 C7 3_666 -93.1(5)
N2 Ni1 N4 C3 3_666 177.6(4)
N2 Ni1 N4 C3 . -2.4(4)
O1W Ni1 N4 C3 . -92.5(4)
O1W Ni1 N4 C3 3_666 87.5(4)
N3 N2 C1 N1 . -0.4(6)
Ni1 N2 C1 N1 . 173.6(3)
N3 N2 C1 C3 . -179.8(5)
Ni1 N2 C1 C3 . -5.8(7)
C2 N1 C1 N2 . 0.2(6)
C13 N1 C1 N2 . 177.5(5)
C2 N1 C1 C3 . 179.5(6)
C13 N1 C1 C3 . -3.1(10)
N2 N3 C2 N1 . -0.4(6)
N2 N3 C2 C8 . 177.1(5)
C1 N1 C2 N3 . 0.1(6)
C13 N1 C2 N3 . -177.3(5)
C1 N1 C2 C8 . -177.2(6)
C13 N1 C2 C8 . 5.3(9)
C7 N4 C3 C4 . 0.3(9)
Ni1 N4 C3 C4 . 179.8(5)
C7 N4 C3 C1 . -179.2(5)
Ni1 N4 C3 C1 . 0.2(6)
N2 C1 C3 N4 . 3.7(7)
N1 C1 C3 N4 . -175.6(5)
N2 C1 C3 C4 . -175.8(6)
N1 C1 C3 C4 . 4.9(10)
N4 C3 C4 C5 . 0.7(9)
C1 C3 C4 C5 . -179.8(6)
C3 C4 C5 C6 . -1.9(10)
C4 C5 C6 C7 . 2.2(10)
C3 N4 C7 C6 . 0.0(9)
Ni1 N4 C7 C6 . -179.4(5)
C5 C6 C7 N4 . -1.3(10)
C12 N5 C8 C9 . 0.1(10)
C12 N5 C8 C2 . -177.2(6)
N3 C2 C8 N5 . 34.1(9)
N1 C2 C8 N5 . -148.9(6)
N3 C2 C8 C9 . -143.2(7)
N1 C2 C8 C9 . 33.9(9)
N5 C8 C9 C10 . -0.2(10)
C2 C8 C9 C10 . 176.8(6)
C8 C9 C10 C11 . 0.9(11)
C9 C10 C11 C12 . -1.5(13)
C10 C11 C12 N5 . 1.5(13)
C8 N5 C12 C11 . -0.7(11)
C1 N1 C13 C18 . -106.5(6)
C2 N1 C13 C18 . 70.3(7)
C1 N1 C13 C14 . 76.3(7)
C2 N1 C13 C14 . -106.9(7)
C18 C13 C14 C15 . 0.3(9)
N1 C13 C14 C15 . 177.6(5)
C13 C14 C15 C16 . -0.9(10)
C14 C15 C16 C17 . 1.1(10)
C14 C15 C16 C19 . -178.7(6)
C15 C16 C17 C18 . -0.7(9)
C19 C16 C17 C18 . 179.1(5)
C14 C13 C18 C17 . 0.0(8)
N1 C13 C18 C17 . -177.2(5)
C16 C17 C18 C13 . 0.2(8)
