#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:14:51 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175651 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/48/4344816.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_4344816
loop_
_publ_author_name
'Xu, Caixia'
'Zhang, Jianguo'
'Yin, Xin'
'Cheng, Zhenxuan'
_publ_section_title
;
 Structural Diversity and Properties of M(II) Coordination Compounds
 Constructed by 3-Hydrazino-4-amino-1,2,4-triazole Dihydrochloride as
 Starting Material.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              322
_journal_paper_doi               10.1021/acs.inorgchem.5b02434
_journal_volume                  55
_journal_year                    2015
_chemical_formula_sum            'C12 H45 Cl6 N24 Ni3 O34.5'
_chemical_formula_weight         1466.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 119.618(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4322(18)
_cell_length_b                   23.054(2)
_cell_length_c                   12.1309(11)
_cell_measurement_reflns_used    2837
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.012
_cell_measurement_theta_min      2.618
_cell_volume                     5210.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13210
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.7338
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.997
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         4716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0845
_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)+(0.1756P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2575
_refine_ls_wR_factor_ref         0.2862
_reflns_number_gt                2876
_reflns_number_total             4716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02434_si_007.cif
_cod_data_source_block           150326c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C12 H45 Cl6 N24 Ni3 O34.50'
_cod_database_code               4344816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.28404(6) 0.15886(4) 0.27570(9) 0.0423(4) Uani 1 1 d . . .
Ni2 Ni 0.2500 0.2500 0.0000 0.0304(4) Uani 1 2 d S . .
Cl1 Cl 0.1421(2) 0.0000 0.3471(4) 0.0672(10) Uani 1 2 d S . .
Cl2 Cl 0.07972(18) 0.26168(18) 0.2376(3) 0.0846(10) Uani 1 1 d . . .
Cl3 Cl 0.0000 0.1447(3) 0.5000 0.0954(14) Uani 1 2 d S . .
Cl4 Cl 0.1323(4) 0.0000 0.7922(8) 0.120(2) Uani 1 2 d S . .
Cl5 Cl 0.3552(3) 0.0000 0.8577(6) 0.0941(14) Uani 1 2 d S . .
N1 N 0.2829(4) 0.2478(3) 0.2769(6) 0.0374(15) Uani 1 1 d . . .
N2 N 0.2727(3) 0.2824(2) 0.1779(5) 0.0328(14) Uani 1 1 d . . .
N3 N 0.2872(4) 0.3366(3) 0.3333(6) 0.0435(16) Uani 1 1 d . . .
N4 N 0.2937(5) 0.3849(3) 0.4105(8) 0.068(2) Uani 1 1 d . . .
H4A H 0.2877 0.3732 0.4746 0.102 Uiso 1 1 d R . .
H4B H 0.2600 0.4108 0.3641 0.102 Uiso 1 1 d R . .
N5 N 0.3458(4) 0.1553(3) 0.1873(7) 0.0458(17) Uani 1 1 d . . .
N6 N 0.3334(3) 0.1877(3) 0.0867(6) 0.0370(15) Uani 1 1 d . . .
N7 N 0.4220(4) 0.1294(3) 0.1289(7) 0.0535(19) Uani 1 1 d . . .
N8 N 0.4783(5) 0.1020(5) 0.1206(10) 0.093(3) Uani 1 1 d . . .
H8B H 0.4667 0.0651 0.0981 0.139 Uiso 1 1 d R . .
H8C H 0.5179 0.1035 0.1962 0.139 Uiso 1 1 d R . .
N9 N 0.1895(4) 0.1554(3) 0.1025(6) 0.0409(16) Uani 1 1 d . . .
N10 N 0.1774(3) 0.1904(3) 0.0023(6) 0.0374(15) Uani 1 1 d . . .
N11 N 0.0858(4) 0.1350(3) -0.0505(7) 0.0494(18) Uani 1 1 d . . .
N12 N 0.0179(5) 0.1063(4) -0.1226(9) 0.078(3) Uani 1 1 d . . .
H12A H 0.0224 0.0779 -0.1680 0.117 Uiso 1 1 d R . .
H12B H -0.0147 0.1317 -0.1745 0.117 Uiso 1 1 d R . .
O1 O 0.2162(10) 0.0000 0.4323(16) 0.153(7) Uani 1 2 d S A .
O2 O 0.125(2) 0.0525(18) 0.277(3) 0.120(14) Uani 0.45(4) 1 d P A 1
O3 O 0.098(2) 0.0000 0.402(4) 0.128(18) Uani 0.45(4) 2 d SP A 1
O4 O 0.1399(8) 0.2746(9) 0.3567(16) 0.103(8) Uani 0.62(3) 1 d P B 1
O5 O 0.0825(15) 0.3003(13) 0.151(2) 0.148(12) Uani 0.62(3) 1 d P B 1
O6 O 0.0855(11) 0.2035(9) 0.210(3) 0.140(11) Uani 0.62(3) 1 d P B 1
O7 O 0.0182(6) 0.2739(5) 0.2460(13) 0.140(4) Uani 1 1 d . B .
O8 O 0.0364(8) 0.1126(7) 0.4540(13) 0.169(5) Uani 1 1 d . . .
O9 O 0.0487(7) 0.1807(6) 0.5999(10) 0.142(4) Uani 1 1 d . . .
O10 O 0.1381(11) 0.0000 0.6807(19) 0.153(6) Uani 1 2 d S . .
O11 O 0.1688(7) 0.0488(4) 0.8677(14) 0.148(5) Uani 1 1 d . . .
O12 O 0.0590(10) 0.0000 0.757(2) 0.168(8) Uani 1 2 d S . .
O13 O 0.417(7) 0.0000 0.845(7) 0.14(2) Uani 0.54(4) 2 d SP C 1
O14 O 0.3192(19) 0.0528(14) 0.816(4) 0.152(16) Uani 0.54(4) 1 d P C 1
O15 O 0.3799(19) 0.0000 0.998(3) 0.128(15) Uani 0.54(4) 2 d SP C 1
O16 O 0.2291(4) 0.1573(3) 0.3793(7) 0.072(2) Uani 1 1 d . . .
H16C H 0.2130 0.1239 0.3482 0.086 Uiso 1 1 d R . .
H16D H 0.1945 0.1802 0.3352 0.086 Uiso 1 1 d R . .
O17 O 0.3764(4) 0.1559(3) 0.4494(7) 0.079(2) Uani 1 1 d . . .
H17C H 0.3419 0.1784 0.4358 0.095 Uiso 1 1 d R . .
H17D H 0.4171 0.1704 0.5008 0.095 Uiso 1 1 d R . .
O18 O 0.2862(4) 0.0695(3) 0.2878(7) 0.074(2) Uani 1 1 d . . .
H18C H 0.2677 0.0505 0.3245 0.089 Uiso 1 1 d R . .
H18D H 0.2878 0.0477 0.2328 0.089 Uiso 1 1 d R . .
O19 O 0.5000 0.5000 0.5000 0.170(13) Uani 1 4 d S . .
H19C H 0.4890 0.5000 0.4224 0.204 Uiso 0.50 2 d SPR . .
H19D H 0.5455 0.5000 0.5455 0.204 Uiso 0.50 2 d SPR . .
O20 O 0.2938(13) 0.0000 1.1103(19) 0.161(7) Uani 1 2 d S . .
H20C H 0.2555 0.0139 1.0495 0.193 Uiso 0.50 1 d PR . .
H20D H 0.3241 0.0000 1.0845 0.193 Uiso 1 2 d SR . .
O21 O 0.6316(10) 0.0764(8) 0.3937(16) 0.251(10) Uani 1 1 d . . .
H21C H 0.6091 0.0539 0.3308 0.301 Uiso 1 1 d R . .
H21D H 0.6112 0.1025 0.4143 0.301 Uiso 1 1 d R . .
O22 O 0.5000 0.2078(7) 0.5000 0.171(8) Uani 1 2 d S . .
H22 H 0.4707 0.2297 0.4403 0.205 Uiso 1 1 d R . .
O2' O 0.1164(19) 0.0572(15) 0.337(3) 0.130(14) Uani 0.55(4) 1 d P A 2
O3' O 0.1377(18) 0.0000 0.223(3) 0.125(14) Uani 0.55(4) 2 d SP A 2
C1 C 0.2769(4) 0.3359(3) 0.2159(7) 0.0395(18) Uani 1 1 d . . .
H1 H 0.2732 0.3686 0.1681 0.047 Uiso 1 1 calc R . .
C2 C 0.2914(5) 0.2817(3) 0.3690(7) 0.0437(19) Uani 1 1 d . . .
H2 H 0.2993 0.2693 0.4478 0.052 Uiso 1 1 calc R . .
C3 C 0.3793(5) 0.1714(4) 0.0511(8) 0.049(2) Uani 1 1 d . . .
H3 H 0.3820 0.1865 -0.0175 0.058 Uiso 1 1 calc R . .
C4 C 0.3997(5) 0.1212(4) 0.2138(10) 0.063(3) Uani 1 1 d . . .
H4 H 0.4198 0.0952 0.2811 0.075 Uiso 1 1 calc R . .
C5 C 0.1144(5) 0.1773(4) -0.0898(8) 0.045(2) Uani 1 1 d . . .
H5 H 0.0923 0.1940 -0.1700 0.054 Uiso 1 1 calc R . .
C6 C 0.1332(5) 0.1225(4) 0.0664(9) 0.053(2) Uani 1 1 d . . .
H6 H 0.1278 0.0945 0.1162 0.063 Uiso 1 1 calc R . .
O14' O 0.333(2) 0.0453(16) 0.907(4) 0.148(17) Uani 0.46(4) 1 d P C 2
O15' O 0.317(2) 0.0000 0.723(4) 0.15(2) Uani 0.46(4) 2 d SP C 2
O13' O 0.429(8) 0.0000 0.905(8) 0.13(3) Uani 0.46(4) 2 d SP C 2
O5' O 0.1168(18) 0.2155(16) 0.324(3) 0.121(16) Uani 0.38(3) 1 d P B 2
O4' O 0.058(2) 0.2402(16) 0.115(3) 0.128(14) Uani 0.38(3) 1 d P B 2
O6' O 0.1249(17) 0.3087(15) 0.261(4) 0.121(15) Uani 0.38(3) 1 d P B 2
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ni1 O17 91.9(3) . .
N1 Ni1 O18 175.8(3) . .
O17 Ni1 O18 85.3(3) . .
N1 Ni1 N5 93.2(3) . .
O17 Ni1 N5 89.5(3) . .
O18 Ni1 N5 90.0(3) . .
N1 Ni1 N9 92.1(2) . .
O17 Ni1 N9 175.8(3) . .
O18 Ni1 N9 90.6(3) . .
N5 Ni1 N9 91.6(3) . .
N1 Ni1 O16 90.1(3) . .
O17 Ni1 O16 85.8(3) . .
O18 Ni1 O16 86.6(3) . .
N5 Ni1 O16 174.4(3) . .
N9 Ni1 O16 92.8(3) . .
N1 Ni1 H17C 75.0 . .
O17 Ni1 H17C 24.2 . .
O18 Ni1 H17C 101.4 . .
N5 Ni1 H17C 107.3 . .
N9 Ni1 H17C 157.4 . .
O16 Ni1 H17C 69.2 . .
N10 Ni2 N10 180.0(4) 7 .
N10 Ni2 N2 89.1(2) 7 .
N10 Ni2 N2 90.9(2) . .
N10 Ni2 N2 90.9(2) 7 7
N10 Ni2 N2 89.1(2) . 7
N2 Ni2 N2 180.0(3) . 7
N10 Ni2 N6 90.0(3) 7 7
N10 Ni2 N6 90.0(3) . 7
N2 Ni2 N6 88.8(2) . 7
N2 Ni2 N6 91.2(2) 7 7
N10 Ni2 N6 90.0(3) 7 .
N10 Ni2 N6 90.0(3) . .
N2 Ni2 N6 91.2(2) . .
N2 Ni2 N6 88.8(2) 7 .
N6 Ni2 N6 180.0(2) 7 .
O3 Cl1 O1 115.7(19) . .
O3 Cl1 O2' 73.3(17) . 6
O1 Cl1 O2' 108.4(15) . 6
O3 Cl1 O2' 73.3(17) . .
O1 Cl1 O2' 108.4(15) . .
O2' Cl1 O2' 138(3) 6 .
O3 Cl1 O2 104.6(17) . 6
O1 Cl1 O2 107.7(18) . 6
O2' Cl1 O2 34.8(13) 6 6
O2' Cl1 O2 140.4(17) . 6
O3 Cl1 O2 104.6(17) . .
O1 Cl1 O2 107.7(18) . .
O2' Cl1 O2 140.4(17) 6 .
O2' Cl1 O2 34.8(13) . .
O2 Cl1 O2 117(3) 6 .
O3 Cl1 O3' 141(2) . .
O1 Cl1 O3' 103.5(16) . .
O2' Cl1 O3' 95.1(15) 6 .
O2' Cl1 O3' 95.1(15) . .
O2 Cl1 O3' 61.0(16) 6 .
O2 Cl1 O3' 61.0(16) . .
O6' Cl2 O5 51.0(16) . .
O6' Cl2 O7 114.5(14) . .
O5 Cl2 O7 108.4(12) . .
O6' Cl2 O6 131.5(16) . .
O5 Cl2 O6 112.9(16) . .
O7 Cl2 O6 114.0(11) . .
O6' Cl2 O4' 109(2) . .
O5 Cl2 O4' 63.2(16) . .
O7 Cl2 O4' 108.3(16) . .
O6 Cl2 O4' 55.6(15) . .
O6' Cl2 O4 55.5(16) . .
O5 Cl2 O4 106.0(16) . .
O7 Cl2 O4 107.5(9) . .
O6 Cl2 O4 107.6(12) . .
O4' Cl2 O4 144.3(16) . .
O6' Cl2 O5' 111(2) . .
O5 Cl2 O5' 144.1(16) . .
O7 Cl2 O5' 107.4(13) . .
O6 Cl2 O5' 51.6(15) . .
O4' Cl2 O5' 107(2) . .
O4 Cl2 O5' 60.8(16) . .
O8 Cl3 O8 114.9(15) 2_556 .
O8 Cl3 O9 107.1(8) 2_556 .
O8 Cl3 O9 109.7(8) . .
O8 Cl3 O9 109.7(8) 2_556 2_556
O8 Cl3 O9 107.1(8) . 2_556
O9 Cl3 O9 108.1(12) . 2_556
O12 Cl4 O11 111.9(8) . .
O12 Cl4 O11 111.9(8) . 6
O11 Cl4 O11 105.0(13) . 6
O12 Cl4 O10 108.8(14) . .
O11 Cl4 O10 109.6(8) . .
O11 Cl4 O10 109.6(8) 6 .
O13' Cl5 O14 117.5(17) . 6
O13' Cl5 O14 117.5(17) . .
O14 Cl5 O14 121(3) 6 .
O13' Cl5 O14' 112(3) . 6
O14 Cl5 O14' 42.6(16) 6 6
O14 Cl5 O14' 124(2) . 6
O13' Cl5 O14' 112(3) . .
O14 Cl5 O14' 124(2) 6 .
O14 Cl5 O14' 42.6(16) . .
O14' Cl5 O14' 97(4) 6 .
O13' Cl5 O13 26(6) . .
O14 Cl5 O13 110(2) 6 .
O14 Cl5 O13 110(2) . .
O14' Cl5 O13 126(2) 6 .
O14' Cl5 O13 126(2) . .
O13' Cl5 O15' 111(5) . .
O14 Cl5 O15' 71.2(19) 6 .
O14 Cl5 O15' 71.2(19) . .
O14' Cl5 O15' 112(2) 6 .
O14' Cl5 O15' 112(2) . .
O13 Cl5 O15' 85(4) . .
O13' Cl5 O15 81(5) . .
O14 Cl5 O15 103.5(19) 6 .
O14 Cl5 O15 103.5(19) . .
O14' Cl5 O15 61(2) 6 .
O14' Cl5 O15 61(2) . .
O13 Cl5 O15 107(3) . .
O15' Cl5 O15 167(2) . .
C2 N1 N2 107.3(6) . .
C2 N1 Ni1 127.6(5) . .
N2 N1 Ni1 125.1(4) . .
C1 N2 N1 106.8(6) . .
C1 N2 Ni2 129.8(5) . .
N1 N2 Ni2 123.4(4) . .
C2 N3 C1 106.7(6) . .
C2 N3 N4 124.4(7) . .
C1 N3 N4 128.9(6) . .
N3 N4 H4A 109.4 . .
N3 N4 H4B 109.0 . .
H4A N4 H4B 109.5 . .
C4 N5 N6 108.3(7) . .
C4 N5 Ni1 127.7(7) . .
N6 N5 Ni1 124.0(5) . .
C3 N6 N5 107.3(6) . .
C3 N6 Ni2 128.1(5) . .
N5 N6 Ni2 124.5(5) . .
C4 N7 C3 105.2(7) . .
C4 N7 N8 129.3(9) . .
C3 N7 N8 125.5(8) . .
N7 N8 H8B 109.2 . .
N7 N8 H8C 108.8 . .
H8B N8 H8C 109.5 . .
C6 N9 N10 107.8(7) . .
C6 N9 Ni1 129.7(6) . .
N10 N9 Ni1 122.5(5) . .
C5 N10 N9 106.7(6) . .
C5 N10 Ni2 127.6(5) . .
N9 N10 Ni2 125.6(5) . .
C6 N11 C5 107.2(8) . .
C6 N11 N12 124.8(8) . .
C5 N11 N12 127.9(8) . .
N11 N12 H12A 109.1 . .
N11 N12 H12B 109.3 . .
H12A N12 H12B 109.5 . .
Ni1 O16 H16C 88.6 . .
Ni1 O16 H16D 100.7 . .
H16C O16 H16D 104.4 . .
Ni1 O17 H17C 58.4 . .
Ni1 O17 H17D 148.9 . .
H17C O17 H17D 112.6 . .
Ni1 O18 H18C 123.5 . .
Ni1 O18 H18D 122.9 . .
H18C O18 H18D 108.4 . .
H19C O19 H19D 108.7 . .
H20C O20 H20D 105.5 . .
H21C O21 H21D 123.5 . .
N2 C1 N3 109.6(6) . .
N2 C1 H1 125.2 . .
N3 C1 H1 125.2 . .
N1 C2 N3 109.6(7) . .
N1 C2 H2 125.2 . .
N3 C2 H2 125.2 . .
N6 C3 N7 109.6(7) . .
N6 C3 H3 125.2 . .
N7 C3 H3 125.2 . .
N5 C4 N7 109.6(8) . .
N5 C4 H4 125.2 . .
N7 C4 H4 125.2 . .
N10 C5 N11 109.0(8) . .
N10 C5 H5 125.5 . .
N11 C5 H5 125.5 . .
N9 C6 N11 109.3(7) . .
N9 C6 H6 125.3 . .
N11 C6 H6 125.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.051(6) .
Ni1 O17 2.060(7) .
Ni1 O18 2.065(7) .
Ni1 N5 2.076(7) .
Ni1 N9 2.078(7) .
Ni1 O16 2.105(7) .
Ni1 H17C 1.7695 .
Ni2 N10 2.087(6) 7
Ni2 N10 2.087(6) .
Ni2 N2 2.101(6) .
Ni2 N2 2.101(6) 7
Ni2 N6 2.122(6) 7
Ni2 N6 2.122(6) .
Cl1 O3 1.39(4) .
Cl1 O1 1.401(17) .
Cl1 O2' 1.41(3) 6
Cl1 O2' 1.41(3) .
Cl1 O2 1.42(4) 6
Cl1 O2 1.42(4) .
Cl1 O3' 1.46(3) .
Cl2 O6' 1.39(3) .
Cl2 O5 1.40(2) .
Cl2 O7 1.400(11) .
Cl2 O6 1.403(19) .
Cl2 O4' 1.41(3) .
Cl2 O4 1.414(16) .
Cl2 O5' 1.43(3) .
Cl3 O8 1.379(12) 2_556
Cl3 O8 1.379(12) .
Cl3 O9 1.412(11) .
Cl3 O9 1.412(11) 2_556
Cl4 O12 1.410(18) .
Cl4 O11 1.416(11) .
Cl4 O11 1.416(11) 6
Cl4 O10 1.418(19) .
Cl5 O13' 1.40(16) .
Cl5 O14 1.40(3) 6
Cl5 O14 1.40(3) .
Cl5 O14' 1.40(3) 6
Cl5 O14' 1.40(3) .
Cl5 O13 1.40(15) .
Cl5 O15' 1.42(4) .
Cl5 O15 1.51(3) .
N1 C2 1.300(9) .
N1 N2 1.366(8) .
N2 C1 1.305(9) .
N3 C2 1.327(10) .
N3 C1 1.330(11) .
N3 N4 1.416(9) .
N4 H4A 0.8900 .
N4 H4B 0.8901 .
N5 C4 1.300(11) .
N5 N6 1.341(9) .
N6 C3 1.311(11) .
N7 C4 1.345(12) .
N7 C3 1.346(11) .
N7 N8 1.409(11) .
N8 H8B 0.8900 .
N8 H8C 0.8900 .
N9 C6 1.304(11) .
N9 N10 1.372(8) .
N10 C5 1.292(11) .
N11 C6 1.305(11) .
N11 C5 1.357(11) .
N11 N12 1.437(10) .
N12 H12A 0.8900 .
N12 H12B 0.8901 .
O16 H16C 0.8501 .
O16 H16D 0.8500 .
O17 H17C 0.8501 .
O17 H17D 0.8500 .
O18 H18C 0.8502 .
O18 H18D 0.8499 .
O19 H19C 0.8500 .
O19 H19D 0.8500 .
O20 H20C 0.8500 .
O20 H20D 0.8501 .
O21 H21C 0.8498 .
O21 H21D 0.8502 .
O22 H22 0.8501 .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6 0.9300 .
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
_geom_torsion_site_symmetry_1
O17 Ni1 N1 C2 -47.4(7) .
O18 Ni1 N1 C2 1(4) .
N5 Ni1 N1 C2 -137.1(7) .
N9 Ni1 N1 C2 131.2(7) .
O16 Ni1 N1 C2 38.4(7) .
O17 Ni1 N1 N2 132.7(6) .
O18 Ni1 N1 N2 -178(100) .
N5 Ni1 N1 N2 43.1(6) .
N9 Ni1 N1 N2 -48.7(6) .
O16 Ni1 N1 N2 -141.5(6) .
C2 N1 N2 C1 1.2(8) .
Ni1 N1 N2 C1 -178.9(5) .
C2 N1 N2 Ni2 -176.2(6) .
Ni1 N1 N2 Ni2 3.8(8) .
N10 Ni2 N2 C1 46.5(7) 7
N10 Ni2 N2 C1 -133.5(7) .
N2 Ni2 N2 C1 85(100) 7
N6 Ni2 N2 C1 -43.5(7) 7
N6 Ni2 N2 C1 136.5(7) .
N10 Ni2 N2 N1 -136.8(6) 7
N10 Ni2 N2 N1 43.2(6) .
N2 Ni2 N2 N1 -99(100) 7
N6 Ni2 N2 N1 133.2(6) 7
N6 Ni2 N2 N1 -46.8(6) .
N1 Ni1 N5 C4 137.4(8) .
O17 Ni1 N5 C4 45.4(8) .
O18 Ni1 N5 C4 -39.9(8) .
N9 Ni1 N5 C4 -130.5(8) .
O16 Ni1 N5 C4 12(3) .
N1 Ni1 N5 N6 -45.6(6) .
O17 Ni1 N5 N6 -137.5(6) .
O18 Ni1 N5 N6 137.2(6) .
N9 Ni1 N5 N6 46.6(6) .
O16 Ni1 N5 N6 -171(3) .
C4 N5 N6 C3 1.8(9) .
Ni1 N5 N6 C3 -175.7(6) .
C4 N5 N6 Ni2 178.7(6) .
Ni1 N5 N6 Ni2 1.2(9) .
N10 Ni2 N6 C3 -50.3(7) 7
N10 Ni2 N6 C3 129.7(7) .
N2 Ni2 N6 C3 -139.4(7) .
N2 Ni2 N6 C3 40.6(7) 7
N6 Ni2 N6 C3 -30.2(6) 7
N10 Ni2 N6 N5 133.4(6) 7
N10 Ni2 N6 N5 -46.6(6) .
N2 Ni2 N6 N5 44.3(6) .
N2 Ni2 N6 N5 -135.7(6) 7
N6 Ni2 N6 N5 153.5(7) 7
N1 Ni1 N9 C6 -135.6(8) .
O17 Ni1 N9 C6 26(4) .
O18 Ni1 N9 C6 41.1(8) .
N5 Ni1 N9 C6 131.1(8) .
O16 Ni1 N9 C6 -45.5(8) .
N1 Ni1 N9 N10 44.7(6) .
O17 Ni1 N9 N10 -154(4) .
O18 Ni1 N9 N10 -138.5(6) .
N5 Ni1 N9 N10 -48.5(6) .
O16 Ni1 N9 N10 134.9(6) .
C6 N9 N10 C5 0.1(9) .
Ni1 N9 N10 C5 179.8(5) .
C6 N9 N10 Ni2 -177.2(6) .
Ni1 N9 N10 Ni2 2.5(8) .
N10 Ni2 N10 C5 -107.6(7) 7
N2 Ni2 N10 C5 136.5(7) .
N2 Ni2 N10 C5 -43.5(7) 7
N6 Ni2 N10 C5 47.7(7) 7
N6 Ni2 N10 C5 -132.3(7) .
N10 Ni2 N10 N9 69.1(5) 7
N2 Ni2 N10 N9 -46.8(6) .
N2 Ni2 N10 N9 133.2(6) 7
N6 Ni2 N10 N9 -135.6(6) 7
N6 Ni2 N10 N9 44.4(6) .
N1 N2 C1 N3 -1.8(9) .
Ni2 N2 C1 N3 175.3(5) .
C2 N3 C1 N2 1.7(10) .
N4 N3 C1 N2 -178.9(8) .
N2 N1 C2 N3 -0.1(9) .
Ni1 N1 C2 N3 180.0(6) .
C1 N3 C2 N1 -1.0(10) .
N4 N3 C2 N1 179.6(8) .
N5 N6 C3 N7 -0.9(9) .
Ni2 N6 C3 N7 -177.7(5) .
C4 N7 C3 N6 -0.2(10) .
N8 N7 C3 N6 -179.0(8) .
N6 N5 C4 N7 -2.0(10) .
Ni1 N5 C4 N7 175.4(6) .
C3 N7 C4 N5 1.4(11) .
N8 N7 C4 N5 -180.0(9) .
N9 N10 C5 N11 0.5(9) .
Ni2 N10 C5 N11 177.6(5) .
C6 N11 C5 N10 -0.8(10) .
N12 N11 C5 N10 -178.1(8) .
N10 N9 C6 N11 -0.6(10) .
Ni1 N9 C6 N11 179.7(6) .
C5 N11 C6 N9 0.9(10) .
N12 N11 C6 N9 178.3(8) .
