#------------------------------------------------------------------------------
#$Date: 2018-10-29 09:33:49 +0200 (Mon, 29 Oct 2018) $
#$Revision: 211691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/02/7020220.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_7020220
loop_
_publ_author_name
'Sun, Wen-Hua'
'Song, Shengju'
'Li, Baixiang'
'Redshaw, Carl'
'Hao, Xiang'
'Li, Yue-Sheng'
'Wang, Fosong'
_publ_section_title
;
 Ethylene polymerization by 2-iminopyridylnickel halide complexes:
 synthesis, characterization and catalytic influence of the benzhydryl
 group.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11999
_journal_page_last               12010
_journal_paper_doi               10.1039/c2dt30989k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C82 H76 Cl4 N4 Ni2 O2'
_chemical_formula_weight         1409.36
_chemical_name_systematic
;
?
;
_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                103.16(3)
_cell_angle_beta                 109.38(3)
_cell_angle_gamma                111.43(3)
_cell_formula_units_Z            3
_cell_length_a                   18.912(4)
_cell_length_b                   20.045(4)
_cell_length_c                   22.057(4)
_cell_measurement_reflns_used    54230
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      1.07
_cell_volume                     6738(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54230
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.9031
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2210
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.734
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         24513
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_gt           0.0942
_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)+(0.1753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2709
_refine_ls_wR_factor_ref         0.2996
_reflns_number_gt                15340
_reflns_number_total             24513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30989k.txt
_cod_data_source_block           C5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2018-09-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C246 H230 Cl12 N12 Ni6 O6'
_cod_original_formula_weight         4228.08
_cod_original_formula_units_Z            1
_cod_original_cell_volume        6738(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020220
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.1276
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ni1 Ni 0.49154(4) 0.55680(4) 0.06373(3) 0.03185(18) Uani 1 1 d .
N1 N 0.5662(3) 0.6395(3) 0.1653(2) 0.0426(11) Uani 1 1 d .
Ni2 Ni 0.89377(4) 0.95720(4) 0.95948(4) 0.0398(2) Uani 1 1 d .
N2 N 0.4087(3) 0.6036(2) 0.0750(2) 0.0333(9) Uani 1 1 d .
N3 N 0.7890(3) 0.8594(3) 0.9415(2) 0.0430(11) Uani 1 1 d .
Cl2 Cl 0.60343(8) 0.52396(7) 0.05629(6) 0.0367(3) Uani 1 1 d .
N4 N 0.7977(3) 0.9901(2) 0.9279(2) 0.0369(10) Uani 1 1 d .
Cl5 Cl 0.99750(8) 0.91609(8) 1.00935(7) 0.0416(3) Uani 1 1 d .
Cl1 Cl 0.44690(9) 0.45613(8) 0.10318(7) 0.0458(3) Uani 1 1 d .
C12 C 0.2525(3) 0.5294(3) 0.0204(2) 0.0321(10) Uani 1 1 d .
Cl7 Cl 0.88183(9) 0.90152(9) 0.84676(7) 0.0489(3) Uani 1 1 d .
C140 C 0.7152(3) 0.8633(3) 0.9195(3) 0.0401(12) Uani 1 1 d .
C92 C 0.2580(3) 0.4772(3) 0.0613(2) 0.0342(11) Uani 1 1 d .
H92 H 0.3089 0.4719 0.0661 0.041 Uiso 1 1 calc R
C94 C 0.7245(3) 0.9361(3) 0.9139(3) 0.0407(12) Uani 1 1 d .
H94 H 0.6771 0.9440 0.9000 0.049 Uiso 1 1 calc R
C205 C 0.9421(5) 0.6767(5) 0.4707(4) 0.084(2) Uiso 1 1 d DU
N6 N 1.0602(3) 0.8630(3) 0.5469(3) 0.0535(13) Uani 1 1 d .
C206 C 0.9500(4) 0.7209(5) 0.4243(4) 0.070(2) Uani 1 1 d .
H20A H 0.9288 0.7580 0.4342 0.084 Uiso 1 1 calc R
C6 C 0.4437(3) 0.6568(3) 0.1359(3) 0.0395(12) Uani 1 1 d .
H6 H 0.4140 0.6811 0.1480 0.047 Uiso 1 1 calc R
C15 C 0.3227(3) 0.6338(3) -0.0122(3) 0.0390(12) Uani 1 1 d .
C16 C 0.8226(3) 1.1247(3) 0.9785(3) 0.0372(11) Uani 1 1 d .
C7 C 0.3251(3) 0.5875(3) 0.0269(2) 0.0321(10) Uani 1 1 d .
C19 C 0.4048(3) 0.6970(3) -0.0034(3) 0.0349(11) Uani 1 1 d .
H19 H 0.4475 0.6794 0.0107 0.042 Uiso 1 1 calc R
C10 C 0.1653(3) 0.5591(3) -0.0684(2) 0.0370(11) Uani 1 1 d .
C21 C 0.8221(3) 1.1904(3) 0.9685(3) 0.0434(13) Uani 1 1 d .
H21 H 0.8341 1.2321 1.0064 0.052 Uiso 1 1 calc R
C22 C 0.7870(4) 1.1330(3) 0.8491(3) 0.0399(12) Uani 1 1 d .
H22 H 0.7759 1.1364 0.8058 0.048 Uiso 1 1 calc R
C5 C 0.5302(3) 0.6802(3) 0.1871(3) 0.0430(13) Uani 1 1 d .
C24 C 0.1816(3) 0.3950(3) 0.0209(3) 0.0395(12) Uani 1 1 d .
C25 C 0.8042(3) 1.1964(3) 0.9039(3) 0.0398(12) Uani 1 1 d .
C26 C 0.7613(4) 0.9962(3) 0.7928(3) 0.0419(12) Uani 1 1 d .
H26 H 0.7945 0.9715 0.8116 0.050 Uiso 1 1 calc R
C9 C 0.2416(3) 0.6178(3) -0.0607(3) 0.0404(12) Uani 1 1 d .
H9 H 0.2383 0.6465 -0.0883 0.048 Uiso 1 1 calc R
C11 C 0.1726(3) 0.5170(3) -0.0271(3) 0.0404(12) Uani 1 1 d .
H11B H 0.1230 0.4791 -0.0307 0.049 Uiso 1 1 calc R
C29 C 0.1283(4) 0.3612(4) 0.0479(4) 0.0541(15) Uani 1 1 d .
H29 H 0.1391 0.3884 0.0930 0.065 Uiso 1 1 calc R
C30 C 0.2731(4) 0.5184(3) 0.1365(3) 0.0442(13) Uani 1 1 d .
C31 C 0.8009(3) 1.0621(3) 0.9199(3) 0.0414(12) Uani 1 1 d .
C32 C 0.8384(4) 1.1159(3) 1.0479(3) 0.0468(13) Uani 1 1 d .
H32 H 0.8714 1.0877 1.0526 0.056 Uiso 1 1 calc R
C33 C 0.7883(4) 1.0191(3) 0.7402(3) 0.0445(13) Uani 1 1 d .
N8 N 0.9874(4) 0.9094(3) 0.6188(3) 0.0614(14) Uani 1 1 d .
C35 C 0.4387(4) 0.7731(3) 0.0550(3) 0.0442(13) Uani 1 1 d .
C36 C 0.6688(4) 0.9363(3) 0.7626(3) 0.0452(13) Uani 1 1 d .
C37 C 1.0980(4) 0.8371(4) 0.5061(3) 0.0510(15) Uani 1 1 d .
C38 C 0.0810(4) 0.5457(4) -0.1197(3) 0.0538(15) Uani 1 1 d .
H38 H 0.0921 0.5819 -0.1428 0.065 Uiso 1 1 calc R
C39 C 0.8044(4) 1.2698(3) 0.8953(3) 0.0455(13) Uani 1 1 d .
H39 H 0.8052 1.3015 0.9368 0.055 Uiso 1 1 calc R
C40 C 0.6379(4) 0.8043(3) 0.9058(3) 0.0472(14) Uani 1 1 d .
H40 H 0.5891 0.8101 0.8933 0.057 Uiso 1 1 calc R
C85 C 1.0163(5) 0.8610(4) 0.6354(3) 0.0581(16) Uani 1 1 d .
C42 C 0.3985(4) 0.7058(3) -0.0722(3) 0.0466(13) Uani 1 1 d .
C43 C 0.1629(4) 0.3528(4) -0.0451(3) 0.0609(17) Uani 1 1 d .
H43 H 0.1974 0.3744 -0.0647 0.073 Uiso 1 1 calc R
C44 C 0.6041(4) 0.9565(4) 0.7542(3) 0.0594(17) Uani 1 1 d .
H44 H 0.6179 1.0089 0.7674 0.071 Uiso 1 1 calc R
C45 C 0.6358(4) 0.7358(4) 0.9115(4) 0.0654(19) Uani 1 1 d .
H45 H 0.5843 0.6937 0.9002 0.079 Uiso 1 1 calc R
C47 C 0.7853(4) 1.0658(3) 0.8544(3) 0.0425(13) Uani 1 1 d .
C48 C 0.8833(4) 1.3171(4) 0.8900(3) 0.0547(15) Uani 1 1 d .
H48B H 0.9331 1.3297 0.9308 0.082 Uiso 1 1 calc R
H48C H 0.8842 1.3643 0.8870 0.082 Uiso 1 1 calc R
H48A H 0.8828 1.2873 0.8490 0.082 Uiso 1 1 calc R
C49 C 0.8960(5) 0.6676(5) 0.3456(4) 0.070(2) Uani 1 1 d .
C50 C 0.7108(4) 0.7304(4) 0.9341(4) 0.0594(17) Uani 1 1 d .
H50 H 0.7110 0.6860 0.9400 0.071 Uiso 1 1 calc R
C51 C 1.2175(4) 0.8521(4) 0.4851(3) 0.0591(17) Uani 1 1 d .
H51 H 1.2754 0.8809 0.4986 0.071 Uiso 1 1 calc R
C52 C 0.2164(4) 0.5427(3) 0.1470(3) 0.0479(14) Uani 1 1 d .
H52 H 0.1703 0.5362 0.1089 0.057 Uiso 1 1 calc R
C53 C 0.3957(4) 0.6466(5) -0.1207(4) 0.0677(19) Uani 1 1 d .
H53 H 0.3945 0.6030 -0.1119 0.081 Uiso 1 1 calc R
C54 C 0.7849(4) 0.7932(4) 0.9474(3) 0.0529(15) Uani 1 1 d .
H54 H 0.8348 0.7894 0.9613 0.063 Uiso 1 1 calc R
C55 C 1.0451(4) 0.7689(4) 0.4433(3) 0.0540(15) Uani 1 1 d .
C56 C 0.7224(4) 1.2487(4) 0.8295(3) 0.0595(17) Uani 1 1 d .
H56B H 0.6727 1.2189 0.8337 0.089 Uiso 1 1 calc R
H56A H 0.7211 1.2184 0.7882 0.089 Uiso 1 1 calc R
H56C H 0.7229 1.2957 0.8262 0.089 Uiso 1 1 calc R
C57 C 0.8443(6) 1.0669(4) 0.6485(4) 0.071(2) Uani 1 1 d .
H57 H 0.8629 1.0832 0.6178 0.085 Uiso 1 1 calc R
C58 C 0.8748(4) 1.0589(4) 0.7593(3) 0.0572(16) Uani 1 1 d .
H58 H 0.9144 1.0685 0.8032 0.069 Uiso 1 1 calc R
C59 C 1.0808(4) 0.7441(4) 0.4040(3) 0.0614(18) Uani 1 1 d .
H59 H 1.0459 0.6990 0.3631 0.074 Uiso 1 1 calc R
C60 C 0.5260(4) 0.8110(4) 0.1042(4) 0.0636(18) Uani 1 1 d .
H60 H 0.5612 0.7897 0.1004 0.076 Uiso 1 1 calc R
C61 C 0.7452(5) 1.0046(4) 1.0692(4) 0.071(2) Uani 1 1 d .
H61 H 0.7933 0.9992 1.0898 0.085 Uiso 1 1 calc R
C62 C 1.1669(4) 0.7843(4) 0.4236(3) 0.0608(17) Uani 1 1 d .
C1 C 0.6444(4) 0.6571(4) 0.2086(3) 0.0596(17) Uani 1 1 d .
H1 H 0.6694 0.6286 0.1942 0.072 Uiso 1 1 calc R
C64 C 0.8930(5) 1.1941(4) 1.1124(3) 0.0597(17) Uani 1 1 d .
C65 C 0.7530(4) 1.0633(4) 1.0448(3) 0.0566(16) Uani 1 1 d .
C66 C 1.1835(4) 0.8779(4) 0.5268(3) 0.0529(15) Uani 1 1 d .
C67 C 0.9755(6) 0.8656(5) 0.7275(4) 0.083(2) Uani 1 1 d .
H67 H 0.9728 0.8514 0.7643 0.099 Uiso 1 1 calc R
C68 C 0.8898(5) 0.7058(6) 0.3003(4) 0.084(2) Uani 1 1 d .
H68 H 0.9170 0.7600 0.3171 0.101 Uiso 1 1 calc R
C69 C 0.3421(5) 0.5305(5) 0.1912(4) 0.076(2) Uani 1 1 d .
H69 H 0.3794 0.5135 0.1838 0.091 Uiso 1 1 calc R
C70 C 0.0280(4) 0.5607(5) -0.0842(4) 0.072(2) Uani 1 1 d .
H70C H 0.0602 0.6131 -0.0491 0.107 Uiso 1 1 calc R
H70A H 0.0146 0.5245 -0.0627 0.107 Uiso 1 1 calc R
H70B H -0.0239 0.5541 -0.1186 0.107 Uiso 1 1 calc R
C71 C 0.7325(5) 1.0042(4) 0.6738(3) 0.0633(18) Uani 1 1 d .
H71 H 0.6739 0.9780 0.6591 0.076 Uiso 1 1 calc R
C72 C 0.4000(5) 0.7694(5) -0.0859(4) 0.074(2) Uani 1 1 d .
H72 H 0.4019 0.8094 -0.0532 0.089 Uiso 1 1 calc R
C74 C 0.0571(4) 0.2850(4) 0.0071(4) 0.0672(19) Uani 1 1 d .
H74 H 0.0216 0.2622 0.0254 0.081 Uiso 1 1 calc R
C75 C 0.0421(5) 0.2479(4) -0.0554(5) 0.077(2) Uani 1 1 d .
H75 H -0.0053 0.1986 -0.0821 0.092 Uiso 1 1 calc R
C76 C 0.7624(5) 1.0278(5) 0.6279(4) 0.075(2) Uani 1 1 d .
H76 H 0.7237 1.0154 0.5826 0.090 Uiso 1 1 calc R
C77 C 1.2435(6) 0.9426(5) 0.7135(4) 0.093(3) Uani 1 1 d .
H77 H 1.2330 0.9849 0.7187 0.111 Uiso 1 1 calc R
C8 C 0.3880(5) 0.8075(4) 0.0644(4) 0.0658(18) Uani 1 1 d .
H8 H 0.3301 0.7821 0.0333 0.079 Uiso 1 1 calc R
C80 C 0.4219(6) 0.8768(5) 0.1180(5) 0.083(2) Uani 1 1 d .
H80 H 0.3871 0.8980 0.1234 0.100 Uiso 1 1 calc R
C81 C 1.2407(5) 0.9460(4) 0.5995(3) 0.0662(19) Uani 1 1 d .
H81 H 1.2067 0.9712 0.6062 0.079 Uiso 1 1 calc R
C84 C 0.9801(6) 1.2293(5) 1.1375(4) 0.086(3) Uani 1 1 d .
H84 H 1.0053 1.2059 1.1168 0.103 Uiso 1 1 calc R
C34 C 1.0121(5) 0.8372(4) 0.6881(4) 0.071(2) Uani 1 1 d .
H34 H 1.0328 0.8033 0.6980 0.085 Uiso 1 1 calc R
C86 C 0.8027(5) 0.5808(7) 0.2017(5) 0.100(3) Uani 1 1 d .
H86 H 0.7707 0.5517 0.1536 0.121 Uiso 1 1 calc R
C87 C 0.8392(6) 0.6577(6) 0.2263(4) 0.087(3) Uani 1 1 d .
H87 H 0.8321 0.6817 0.1949 0.104 Uiso 1 1 calc R
C88 C 0.9037(5) 1.0849(5) 0.7145(4) 0.0697(19) Uani 1 1 d .
H88 H 0.9619 1.1136 0.7287 0.084 Uiso 1 1 calc R
C89 C 0.5185(5) 0.8998(5) 0.7263(4) 0.077(2) Uani 1 1 d .
H89 H 0.4764 0.9146 0.7214 0.093 Uiso 1 1 calc R
C90 C 0.8585(6) 0.5893(6) 0.3205(4) 0.095(3) Uani 1 1 d .
H90 H 0.8633 0.5648 0.3516 0.114 Uiso 1 1 calc R
C91 C 1.2546(5) 0.9121(5) 0.6551(4) 0.076(2) Uani 1 1 d .
C3 C 0.6533(5) 0.7594(5) 0.2960(4) 0.088(3) Uani 1 1 d .
H3 H 0.6834 0.8013 0.3393 0.106 Uiso 1 1 calc R
C93 C 0.2287(5) 0.5762(4) 0.2139(4) 0.070(2) Uani 1 1 d .
H93 H 0.1898 0.5906 0.2213 0.084 Uiso 1 1 calc R
C4 C 0.5709(4) 0.7396(4) 0.2524(3) 0.0611(18) Uani 1 1 d .
H4 H 0.5436 0.7656 0.2665 0.073 Uiso 1 1 calc R
C95 C 0.0273(5) 0.4620(5) -0.1765(4) 0.076(2) Uani 1 1 d .
H95C H -0.0259 0.4557 -0.2084 0.114 Uiso 1 1 calc R
H95A H 0.0164 0.4254 -0.1549 0.114 Uiso 1 1 calc R
H95B H 0.0580 0.4527 -0.2016 0.114 Uiso 1 1 calc R
C96 C 0.5599(6) 0.8013(5) 0.7146(4) 0.079(2) Uani 1 1 d .
H96 H 0.5458 0.7489 0.7017 0.095 Uiso 1 1 calc R
C97 C 0.6428(5) 0.8568(4) 0.7415(3) 0.0600(17) Uani 1 1 d .
H97 H 0.6839 0.8408 0.7461 0.072 Uiso 1 1 calc R
C98 C 0.4972(5) 0.8226(5) 0.7064(4) 0.077(2) Uani 1 1 d .
H98 H 0.4405 0.7847 0.6874 0.093 Uiso 1 1 calc R
C99 C 1.3163(6) 1.0595(5) 0.5766(5) 0.089(3) Uani 1 1 d .
H99 H 1.2630 1.0528 0.5487 0.107 Uiso 1 1 calc R
C100 C 0.6822(5) 1.0681(5) 1.0142(5) 0.090(3) Uani 1 1 d .
H10 H 0.6857 1.1070 0.9972 0.107 Uiso 1 1 calc R
C101 C 0.8115(6) 0.5429(7) 0.2468(5) 0.107(3) Uani 1 1 d .
H10D H 0.7875 0.4888 0.2296 0.128 Uiso 1 1 calc R
C103 C 0.5082(7) 0.9162(5) 0.1648(5) 0.092(3) Uani 1 1 d .
H10B H 0.5320 0.9654 0.1996 0.110 Uiso 1 1 calc R
C104 C 1.2057(6) 0.7545(6) 0.3822(4) 0.084(2) Uani 1 1 d .
H10E H 1.2666 0.7925 0.4040 0.101 Uiso 1 1 calc R
C105 C 1.3211(5) 1.0087(5) 0.6071(4) 0.076(2) Uani 1 1 d .
C108 C 0.6686(6) 0.9534(5) 1.0642(5) 0.089(3) Uani 1 1 d .
H10A H 0.6657 0.9154 1.0823 0.107 Uiso 1 1 calc R
C109 C 0.3947(5) 0.6520(7) -0.1841(4) 0.091(3) Uani 1 1 d .
H10C H 0.3945 0.6128 -0.2164 0.109 Uiso 1 1 calc R
C111 C 0.8559(7) 1.2293(5) 1.1446(5) 0.099(3) Uani 1 1 d .
H11 H 0.7969 1.2043 1.1273 0.119 Uiso 1 1 calc R
C112 C 0.6018(7) 1.0163(7) 1.0066(7) 0.127(4) Uani 1 1 d .
H11A H 0.5531 1.0204 0.9848 0.152 Uiso 1 1 calc R
C113 C 1.3930(10) 1.1244(7) 0.5867(7) 0.125(4) Uani 1 1 d .
H11F H 1.3896 1.1606 0.5675 0.150 Uiso 1 1 calc R
C114 C 1.1651(6) 0.7462(5) 0.3067(4) 0.085(2) Uani 1 1 d .
H11H H 1.1709 0.7957 0.3062 0.127 Uiso 1 1 calc R
H11G H 1.1056 0.7083 0.2841 0.127 Uiso 1 1 calc R
H11I H 1.1931 0.7294 0.2824 0.127 Uiso 1 1 calc R
C115 C 0.3579(7) 0.5698(7) 0.2612(5) 0.118(4) Uani 1 1 d .
H11C H 0.4073 0.5824 0.2999 0.141 Uiso 1 1 calc R
C116 C 1.2480(8) 0.9107(9) 0.7636(6) 0.124(4) Uani 1 1 d .
H11J H 1.2369 0.9287 0.8003 0.149 Uiso 1 1 calc R
C117 C 0.3989(6) 0.7756(6) -0.1493(5) 0.094(3) Uani 1 1 d .
H11D H 0.4014 0.8195 -0.1578 0.113 Uiso 1 1 calc R
C118 C 0.0941(5) 0.2788(4) -0.0839(4) 0.074(2) Uani 1 1 d .
H11E H 0.0831 0.2503 -0.1287 0.089 Uiso 1 1 calc R
C119 C 1.4700(10) 1.1304(8) 0.6250(6) 0.128(5) Uani 1 1 d .
H11K H 1.5192 1.1697 0.6295 0.154 Uiso 1 1 calc R
C120 C 0.2977(7) 0.5880(7) 0.2688(4) 0.102(3) Uani 1 1 d .
H12 H 0.3045 0.6094 0.3138 0.123 Uiso 1 1 calc R
C121 C 0.9504(6) 0.9353(5) 0.6553(4) 0.077(2) Uani 1 1 d .
H12C H 0.9285 0.9677 0.6434 0.093 Uiso 1 1 calc R
C122 C 0.9445(7) 0.9137(5) 0.7108(5) 0.095(3) Uani 1 1 d .
H12D H 0.9196 0.9323 0.7356 0.114 Uiso 1 1 calc R
C123 C 0.3941(6) 0.7150(8) -0.1970(5) 0.102(3) Uani 1 1 d .
H12A H 0.3903 0.7169 -0.2397 0.123 Uiso 1 1 calc R
C125 C 1.3994(7) 1.0176(7) 0.6461(5) 0.110(3) Uani 1 1 d .
H12E H 1.4042 0.9827 0.6666 0.132 Uiso 1 1 calc R
C126 C 0.5576(6) 0.8826(5) 0.1595(4) 0.083(2) Uani 1 1 d .
H12B H 0.6143 0.9075 0.1934 0.100 Uiso 1 1 calc R
C127 C 1.2693(5) 0.8507(6) 0.6499(4) 0.084(3) Uani 1 1 d .
H12F H 1.2750 0.8282 0.6112 0.101 Uiso 1 1 calc R
C129 C 1.1984(8) 0.6756(8) 0.3835(5) 0.133(5) Uani 1 1 d .
H12H H 1.2248 0.6813 0.4311 0.199 Uiso 1 1 calc R
H12I H 1.2267 0.6595 0.3589 0.199 Uiso 1 1 calc R
H12G H 1.1393 0.6370 0.3611 0.199 Uiso 1 1 calc R
C130 C 1.2764(6) 0.8196(7) 0.7017(6) 0.118(4) Uani 1 1 d .
H13A H 1.2333 0.7650 0.6799 0.141 Uiso 1 1 calc R
H13B H 1.3318 0.8218 0.7199 0.141 Uiso 1 1 calc R
C132 C 0.5988(7) 0.9598(6) 1.0327(6) 0.100(3) Uani 1 1 d .
H13 H 0.5469 0.9251 1.0285 0.120 Uiso 1 1 calc R
C2 C 0.6914(5) 0.7180(5) 0.2764(4) 0.089(3) Uani 1 1 d .
H2 H 0.7461 0.7295 0.3064 0.107 Uiso 1 1 calc R
C142 C 1.0300(8) 1.3013(7) 1.1954(6) 0.122(4) Uani 1 1 d .
H14 H 1.0891 1.3270 1.2130 0.147 Uiso 1 1 calc R
C145 C 0.9044(12) 1.2992(8) 1.2005(7) 0.132(5) Uani 1 1 d .
H14A H 0.8786 1.3225 1.2206 0.158 Uiso 1 1 calc R
O1 O 0.5531(2) 0.6455(2) 0.02933(19) 0.0452(9) Uani 1 1 d .
H1A H 0.5247 0.6380 -0.0123 0.068 Uiso 1 1 d R
H1B H 0.5994 0.6845 0.0511 0.068 Uiso 1 1 d R
O2 O 0.9190(3) 1.0003(3) 1.0711(2) 0.0593(11) Uani 1 1 d .
H2A H 0.9095 0.9655 1.0872 0.089 Uiso 1 1 d R
H2B H 0.9701 1.0335 1.0991 0.089 Uiso 1 1 d R
C207 C 0.9901(14) 1.3346(8) 1.2265(6) 0.150(7) Uani 1 1 d .
H20 H 1.0234 1.3816 1.2657 0.181 Uiso 1 1 calc R
C211 C 1.2672(7) 0.8575(9) 0.7574(6) 0.114(4) Uani 1 1 d .
H21A H 1.2766 0.8412 0.7942 0.137 Uiso 1 1 calc R
C212 C 1.4771(8) 1.0835(9) 0.6553(6) 0.139(5) Uani 1 1 d .
H21B H 1.5310 1.0911 0.6830 0.167 Uiso 1 1 calc R
C220 C 1.0545(4) 0.8365(4) 0.5928(3) 0.0594(17) Uani 1 1 d .
H22A H 1.0745 0.8014 0.5995 0.071 Uiso 1 1 calc R
Ni3 Ni 1.01274(6) 0.94364(5) 0.54350(4) 0.0631(3) Uani 1 1 d .
Cl10 Cl 1.04988(11) 0.97020(10) 0.45565(8) 0.0596(4) Uani 1 1 d .
Cl11 Cl 1.14492(13) 1.05817(11) 0.63586(9) 0.0705(5) Uani 1 1 d .
O3 O 0.8727(3) 0.8470(3) 0.4537(2) 0.0694(13) Uani 1 1 d .
H3A H 0.8566 0.8514 0.4151 0.104 Uiso 1 1 d R
H3B H 0.8384 0.8092 0.4572 0.104 Uiso 1 1 d R
C235 C 0.9909(9) 0.6017(8) 0.5369(6) 0.146(5) Uiso 1 1 d DU
H23 H 1.0258 0.5795 0.5498 0.175 Uiso 1 1 calc R
C231 C 0.8823(10) 0.6691(10) 0.4970(8) 0.185(6) Uiso 1 1 d DU
H23A H 0.8482 0.6921 0.4842 0.222 Uiso 1 1 calc R
C232 C 0.8695(11) 0.6299(10) 0.5410(8) 0.185(6) Uiso 1 1 d DU
H23B H 0.8274 0.6241 0.5554 0.223 Uiso 1 1 calc R
C233 C 0.9262(12) 0.6002(11) 0.5612(10) 0.200(7) Uiso 1 1 d DU
H23C H 0.9229 0.5772 0.5930 0.240 Uiso 1 1 calc R
C234 C 0.9926(6) 0.6413(6) 0.4915(5) 0.104(3) Uiso 1 1 d DU
H23D H 1.0312 0.6443 0.4735 0.125 Uiso 1 1 calc R
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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ni1 N2 79.10(17) . .
N1 Ni1 O1 88.23(17) . .
N2 Ni1 O1 91.89(15) . .
N1 Ni1 Cl1 91.36(14) . .
N2 Ni1 Cl1 98.71(12) . .
O1 Ni1 Cl1 169.12(11) . .
N1 Ni1 Cl2 170.51(13) . 2_665
N2 Ni1 Cl2 92.77(12) . 2_665
O1 Ni1 Cl2 87.15(11) . 2_665
Cl1 Ni1 Cl2 94.73(6) . 2_665
N1 Ni1 Cl2 95.71(13) . .
N2 Ni1 Cl2 171.17(11) . .
O1 Ni1 Cl2 80.74(11) . .
Cl1 Ni1 Cl2 88.49(5) . .
Cl2 Ni1 Cl2 91.73(5) 2_665 .
C1 N1 C5 118.4(5) . .
C1 N1 Ni1 127.2(4) . .
C5 N1 Ni1 114.3(3) . .
N3 Ni2 N4 79.22(17) . .
N3 Ni2 O2 87.35(18) . .
N4 Ni2 O2 92.35(16) . .
N3 Ni2 Cl5 168.20(14) . 2_777
N4 Ni2 Cl5 91.82(12) . 2_777
O2 Ni2 Cl5 85.35(13) . 2_777
N3 Ni2 Cl7 92.64(15) . .
N4 Ni2 Cl7 97.24(13) . .
O2 Ni2 Cl7 170.24(12) . .
Cl5 Ni2 Cl7 96.12(7) 2_777 .
N3 Ni2 Cl5 95.79(13) . .
N4 Ni2 Cl5 171.25(13) . .
O2 Ni2 Cl5 80.17(12) . .
Cl5 Ni2 Cl5 92.09(6) 2_777 .
Cl7 Ni2 Cl5 90.13(6) . .
C6 N2 C7 116.8(4) . .
C6 N2 Ni1 110.9(3) . .
C7 N2 Ni1 132.3(3) . .
C54 N3 C140 117.4(5) . .
C54 N3 Ni2 128.2(4) . .
C140 N3 Ni2 114.4(3) . .
Ni1 Cl2 Ni1 88.27(5) 2_665 .
C94 N4 C31 116.8(5) . .
C94 N4 Ni2 111.6(4) . .
C31 N4 Ni2 131.6(3) . .
Ni2 Cl5 Ni2 87.91(6) 2_777 .
C7 C12 C11 118.1(4) . .
C7 C12 C92 120.9(4) . .
C11 C12 C92 121.0(4) . .
N3 C140 C40 123.5(5) . .
N3 C140 C94 114.2(5) . .
C40 C140 C94 122.3(5) . .
C24 C92 C12 111.7(4) . .
C24 C92 C30 114.3(4) . .
C12 C92 C30 110.2(4) . .
C24 C92 H92 106.7 . .
C12 C92 H92 106.7 . .
C30 C92 H92 106.7 . .
N4 C94 C140 120.6(5) . .
N4 C94 H94 119.7 . .
C140 C94 H94 119.7 . .
C234 C205 C231 115.2(11) . .
C234 C205 C206 123.9(8) . .
C231 C205 C206 120.9(10) . .
C220 N6 C37 118.2(6) . .
C220 N6 Ni3 112.6(5) . .
C37 N6 Ni3 129.3(4) . .
C205 C206 C49 112.9(7) . .
C205 C206 C55 109.7(6) . .
C49 C206 C55 111.5(6) . .
C205 C206 H20A 107.5 . .
C49 C206 H20A 107.5 . .
C55 C206 H20A 107.5 . .
N2 C6 C5 120.8(5) . .
N2 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C7 C15 C9 117.5(5) . .
C7 C15 C19 120.6(4) . .
C9 C15 C19 121.9(5) . .
C21 C16 C31 117.1(5) . .
C21 C16 C32 123.2(5) . .
C31 C16 C32 119.6(5) . .
C12 C7 C15 122.6(4) . .
C12 C7 N2 120.7(4) . .
C15 C7 N2 116.6(4) . .
C35 C19 C15 112.5(4) . .
C35 C19 C42 112.6(4) . .
C15 C19 C42 113.1(4) . .
C35 C19 H19 105.9 . .
C15 C19 H19 105.9 . .
C42 C19 H19 105.9 . .
C11 C10 C9 117.7(5) . .
C11 C10 C38 122.9(5) . .
C9 C10 C38 119.4(5) . .
C16 C21 C25 122.5(5) . .
C16 C21 H21 118.7 . .
C25 C21 H21 118.7 . .
C47 C22 C25 124.2(5) . .
C47 C22 H22 117.9 . .
C25 C22 H22 117.9 . .
N1 C5 C4 123.1(5) . .
N1 C5 C6 114.9(5) . .
C4 C5 C6 122.0(5) . .
C43 C24 C29 117.5(6) . .
C43 C24 C92 119.5(5) . .
C29 C24 C92 123.0(5) . .
C22 C25 C21 116.8(5) . .
C22 C25 C39 122.3(5) . .
C21 C25 C39 120.8(5) . .
C47 C26 C36 111.0(5) . .
C47 C26 C33 112.5(5) . .
C36 C26 C33 115.0(4) . .
C47 C26 H26 105.9 . .
C36 C26 H26 105.9 . .
C33 C26 H26 105.9 . .
C15 C9 C10 121.6(5) . .
C15 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C10 C11 C12 122.4(5) . .
C10 C11 H11B 118.8 . .
C12 C11 H11B 118.8 . .
C24 C29 C74 120.2(7) . .
C24 C29 H29 119.9 . .
C74 C29 H29 119.9 . .
C69 C30 C52 120.7(6) . .
C69 C30 C92 118.8(6) . .
C52 C30 C92 120.5(5) . .
C16 C31 C47 122.7(5) . .
C16 C31 N4 118.7(5) . .
C47 C31 N4 118.6(5) . .
C16 C32 C64 113.9(5) . .
C16 C32 C65 110.0(5) . .
C64 C32 C65 113.4(5) . .
C16 C32 H32 106.3 . .
C64 C32 H32 106.3 . .
C65 C32 H32 106.3 . .
C71 C33 C58 116.8(6) . .
C71 C33 C26 124.3(6) . .
C58 C33 C26 118.9(5) . .
C85 N8 C121 118.5(6) . .
C85 N8 Ni3 114.8(4) . .
C121 N8 Ni3 126.5(5) . .
C8 C35 C60 118.7(6) . .
C8 C35 C19 123.7(5) . .
C60 C35 C19 117.6(6) . .
C97 C36 C44 115.7(6) . .
C97 C36 C26 121.7(6) . .
C44 C36 C26 122.6(5) . .
C66 C37 C55 120.0(6) . .
C66 C37 N6 120.9(5) . .
C55 C37 N6 119.1(5) . .
C10 C38 C70 112.4(5) . .
C10 C38 C95 111.8(5) . .
C70 C38 C95 108.3(6) . .
C10 C38 H38 108.0 . .
C70 C38 H38 108.0 . .
C95 C38 H38 108.0 . .
C48 C39 C25 110.2(5) . .
C48 C39 C56 110.4(5) . .
C25 C39 C56 111.0(5) . .
C48 C39 H39 108.4 . .
C25 C39 H39 108.4 . .
C56 C39 H39 108.4 . .
C140 C40 C45 117.5(5) . .
C140 C40 H40 121.2 . .
C45 C40 H40 121.2 . .
N8 C85 C34 123.4(6) . .
N8 C85 C220 114.0(6) . .
C34 C85 C220 122.6(7) . .
C72 C42 C53 119.3(7) . .
C72 C42 C19 124.5(6) . .
C53 C42 C19 116.1(6) . .
C24 C43 C118 121.6(7) . .
C24 C43 H43 119.2 . .
C118 C43 H43 119.2 . .
C36 C44 C89 121.6(6) . .
C36 C44 H44 119.2 . .
C89 C44 H44 119.2 . .
C50 C45 C40 119.9(6) . .
C50 C45 H45 120.0 . .
C40 C45 H45 120.0 . .
C22 C47 C31 116.5(5) . .
C22 C47 C26 122.9(5) . .
C31 C47 C26 120.4(5) . .
C39 C48 H48B 109.5 . .
C39 C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C39 C48 H48A 109.5 . .
H48B C48 H48A 109.5 . .
H48C C48 H48A 109.5 . .
C90 C49 C68 120.7(7) . .
C90 C49 C206 123.7(8) . .
C68 C49 C206 115.6(7) . .
C54 C50 C45 117.8(6) . .
C54 C50 H50 121.1 . .
C45 C50 H50 121.1 . .
C66 C51 C62 121.8(6) . .
C66 C51 H51 119.1 . .
C62 C51 H51 119.1 . .
C93 C52 C30 119.8(6) . .
C93 C52 H52 120.1 . .
C30 C52 H52 120.1 . .
C42 C53 C109 119.9(8) . .
C42 C53 H53 120.0 . .
C109 C53 H53 120.0 . .
N3 C54 C50 123.8(6) . .
N3 C54 H54 118.1 . .
C50 C54 H54 118.1 . .
C59 C55 C37 119.3(6) . .
C59 C55 C206 121.9(6) . .
C37 C55 C206 118.6(6) . .
C39 C56 H56B 109.5 . .
C39 C56 H56A 109.5 . .
H56B C56 H56A 109.5 . .
C39 C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
C76 C57 C88 121.9(8) . .
C76 C57 H57 119.1 . .
C88 C57 H57 119.1 . .
C33 C58 C88 121.6(6) . .
C33 C58 H58 119.2 . .
C88 C58 H58 119.2 . .
C55 C59 C62 121.9(6) . .
C55 C59 H59 119.1 . .
C62 C59 H59 119.1 . .
C126 C60 C35 117.5(7) . .
C126 C60 H60 121.3 . .
C35 C60 H60 121.3 . .
C65 C61 C108 122.6(8) . .
C65 C61 H61 118.7 . .
C108 C61 H61 118.7 . .
C59 C62 C51 117.7(6) . .
C59 C62 C104 121.3(6) . .
C51 C62 C104 120.9(7) . .
N1 C1 C2 122.2(6) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C84 C64 C111 120.4(8) . .
C84 C64 C32 117.9(7) . .
C111 C64 C32 121.7(7) . .
C100 C65 C61 117.0(7) . .
C100 C65 C32 122.1(6) . .
C61 C65 C32 120.7(6) . .
C37 C66 C51 119.3(6) . .
C37 C66 C81 118.4(6) . .
C51 C66 C81 122.0(6) . .
C122 C67 C34 119.2(7) . .
C122 C67 H67 120.4 . .
C34 C67 H67 120.4 . .
C49 C68 C87 117.2(9) . .
C49 C68 H68 121.4 . .
C87 C68 H68 121.4 . .
C30 C69 C115 119.5(7) . .
C30 C69 H69 120.2 . .
C115 C69 H69 120.2 . .
C38 C70 H70C 109.5 . .
C38 C70 H70A 109.5 . .
H70C C70 H70A 109.5 . .
C38 C70 H70B 109.5 . .
H70C C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C33 C71 C76 121.1(7) . .
C33 C71 H71 119.5 . .
C76 C71 H71 119.5 . .
C42 C72 C117 121.4(8) . .
C42 C72 H72 119.3 . .
C117 C72 H72 119.3 . .
C75 C74 C29 119.7(7) . .
C75 C74 H74 120.2 . .
C29 C74 H74 120.2 . .
C74 C75 C118 122.0(7) . .
C74 C75 H75 119.0 . .
C118 C75 H75 119.0 . .
C57 C76 C71 120.2(7) . .
C57 C76 H76 119.9 . .
C71 C76 H76 119.9 . .
C116 C77 C91 121.4(11) . .
C116 C77 H77 119.3 . .
C91 C77 H77 119.3 . .
C80 C8 C35 121.3(7) . .
C80 C8 H8 119.4 . .
C35 C8 H8 119.4 . .
C8 C80 C103 120.5(8) . .
C8 C80 H80 119.7 . .
C103 C80 H80 119.7 . .
C105 C81 C91 114.5(6) . .
C105 C81 C66 115.4(6) . .
C91 C81 C66 108.6(6) . .
C105 C81 H81 105.8 . .
C91 C81 H81 105.8 . .
C66 C81 H81 105.8 . .
C64 C84 C142 118.2(10) . .
C64 C84 H84 120.9 . .
C142 C84 H84 120.9 . .
C85 C34 C67 118.3(7) . .
C85 C34 H34 120.8 . .
C67 C34 H34 120.8 . .
C87 C86 C101 120.7(9) . .
C87 C86 H86 119.7 . .
C101 C86 H86 119.7 . .
C86 C87 C68 122.0(9) . .
C86 C87 H87 119.0 . .
C68 C87 H87 119.0 . .
C57 C88 C58 118.3(7) . .
C57 C88 H88 120.8 . .
C58 C88 H88 120.8 . .
C98 C89 C44 119.8(8) . .
C98 C89 H89 120.1 . .
C44 C89 H89 120.1 . .
C49 C90 C101 121.2(10) . .
C49 C90 H90 119.4 . .
C101 C90 H90 119.4 . .
C127 C91 C77 117.0(9) . .
C127 C91 C81 125.0(8) . .
C77 C91 C81 117.8(9) . .
C2 C3 C4 120.6(7) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C120 C93 C52 119.5(7) . .
C120 C93 H93 120.3 . .
C52 C93 H93 120.3 . .
C3 C4 C5 118.0(6) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
C38 C95 H95C 109.5 . .
C38 C95 H95A 109.5 . .
H95C C95 H95A 109.5 . .
C38 C95 H95B 109.5 . .
H95C C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C97 C96 C98 120.1(8) . .
C97 C96 H96 119.9 . .
C98 C96 H96 119.9 . .
C96 C97 C36 123.2(7) . .
C96 C97 H97 118.4 . .
C36 C97 H97 118.4 . .
C89 C98 C96 119.7(8) . .
C89 C98 H98 120.2 . .
C96 C98 H98 120.2 . .
C105 C99 C113 121.3(11) . .
C105 C99 H99 119.4 . .
C113 C99 H99 119.4 . .
C65 C100 C112 122.6(9) . .
C65 C100 H10 118.7 . .
C112 C100 H10 118.7 . .
C86 C101 C90 118.2(10) . .
C86 C101 H10D 120.9 . .
C90 C101 H10D 120.9 . .
C126 C103 C80 119.5(8) . .
C126 C103 H10B 120.3 . .
C80 C103 H10B 120.3 . .
C62 C104 C114 111.7(7) . .
C62 C104 C129 111.3(8) . .
C114 C104 C129 109.8(8) . .
C62 C104 H10E 108.0 . .
C114 C104 H10E 108.0 . .
C129 C104 H10E 108.0 . .
C99 C105 C125 118.9(8) . .
C99 C105 C81 119.5(8) . .
C125 C105 C81 121.5(8) . .
C132 C108 C61 118.7(8) . .
C132 C108 H10A 120.7 . .
C61 C108 H10A 120.7 . .
C123 C109 C53 119.4(10) . .
C123 C109 H10C 120.3 . .
C53 C109 H10C 120.3 . .
C145 C111 C64 121.4(11) . .
C145 C111 H11 119.3 . .
C64 C111 H11 119.3 . .
C132 C112 C100 117.3(10) . .
C132 C112 H11A 121.3 . .
C100 C112 H11A 121.3 . .
C119 C113 C99 117.9(13) . .
C119 C113 H11F 121.1 . .
C99 C113 H11F 121.1 . .
C104 C114 H11H 109.5 . .
C104 C114 H11G 109.5 . .
H11H C114 H11G 109.5 . .
C104 C114 H11I 109.5 . .
H11H C114 H11I 109.5 . .
H11G C114 H11I 109.5 . .
C120 C115 C69 117.5(8) . .
C120 C115 H11C 121.2 . .
C69 C115 H11C 121.2 . .
C211 C116 C77 117.6(12) . .
C211 C116 H11J 121.2 . .
C77 C116 H11J 121.2 . .
C123 C117 C72 117.9(9) . .
C123 C117 H11D 121.0 . .
C72 C117 H11D 121.0 . .
C75 C118 C43 119.0(8) . .
C75 C118 H11E 120.5 . .
C43 C118 H11E 120.5 . .
C212 C119 C113 122.5(14) . .
C212 C119 H11K 118.7 . .
C113 C119 H11K 118.7 . .
C93 C120 C115 122.8(8) . .
C93 C120 H12 118.6 . .
C115 C120 H12 118.6 . .
N8 C121 C122 121.3(7) . .
N8 C121 H12C 119.4 . .
C122 C121 H12C 119.4 . .
C67 C122 C121 119.3(8) . .
C67 C122 H12D 120.4 . .
C121 C122 H12D 120.4 . .
C109 C123 C117 122.0(9) . .
C109 C123 H12A 119.0 . .
C117 C123 H12A 119.0 . .
C105 C125 C212 119.3(11) . .
C105 C125 H12E 120.4 . .
C212 C125 H12E 120.4 . .
C103 C126 C60 122.3(8) . .
C103 C126 H12B 118.9 . .
C60 C126 H12B 118.9 . .
C91 C127 C130 121.8(10) . .
C91 C127 H12F 119.1 . .
C130 C127 H12F 119.1 . .
C104 C129 H12H 109.5 . .
C104 C129 H12I 109.5 . .
H12H C129 H12I 109.5 . .
C104 C129 H12G 109.5 . .
H12H C129 H12G 109.5 . .
H12I C129 H12G 109.5 . .
C211 C130 C127 114.6(11) . .
C211 C130 H13A 108.6 . .
C127 C130 H13A 108.6 . .
C211 C130 H13B 108.6 . .
C127 C130 H13B 108.6 . .
H13A C130 H13B 107.6 . .
C108 C132 C112 121.7(9) . .
C108 C132 H13 119.1 . .
C112 C132 H13 119.1 . .
C3 C2 C1 117.6(7) . .
C3 C2 H2 121.2 . .
C1 C2 H2 121.2 . .
C84 C142 C207 119.7(13) . .
C84 C142 H14 120.2 . .
C207 C142 H14 120.2 . .
C207 C145 C111 119.3(14) . .
C207 C145 H14A 120.3 . .
C111 C145 H14A 120.3 . .
Ni1 O1 H1A 115.3 . .
Ni1 O1 H1B 129.2 . .
H1A O1 H1B 115.6 . .
Ni2 O2 H2A 114.4 . .
Ni2 O2 H2B 113.7 . .
H2A O2 H2B 103.2 . .
C145 C207 C142 121.0(13) . .
C145 C207 H20 119.5 . .
C142 C207 H20 119.5 . .
C116 C211 C130 127.2(13) . .
C116 C211 H21A 116.4 . .
C130 C211 H21A 116.4 . .
C119 C212 C125 120.0(13) . .
C119 C212 H21B 120.0 . .
C125 C212 H21B 120.0 . .
N6 C220 C85 120.0(7) . .
N6 C220 H22A 120.0 . .
C85 C220 H22A 120.0 . .
N8 Ni3 N6 78.4(2) . .
N8 Ni3 Cl10 171.72(18) . .
N6 Ni3 Cl10 93.36(15) . .
N8 Ni3 O3 91.5(2) . .
N6 Ni3 O3 94.12(18) . .
Cl10 Ni3 O3 88.93(12) . .
N8 Ni3 Cl10 96.59(17) . 2_776
N6 Ni3 Cl10 174.57(15) . 2_776
Cl10 Ni3 Cl10 91.67(7) . 2_776
O3 Ni3 Cl10 83.94(12) . 2_776
N8 Ni3 Cl11 89.58(17) . .
N6 Ni3 Cl11 96.09(15) . .
Cl10 Ni3 Cl11 91.45(7) . .
O3 Ni3 Cl11 169.75(13) . .
Cl10 Ni3 Cl11 85.81(7) 2_776 .
Ni3 Cl10 Ni3 88.33(7) . 2_776
Ni3 O3 H3A 116.9 . .
Ni3 O3 H3B 125.8 . .
H3A O3 H3B 117.2 . .
C234 C235 C233 111.3(13) . .
C234 C235 H23 124.4 . .
C233 C235 H23 124.4 . .
C232 C231 C205 126.1(15) . .
C232 C231 H23A 117.0 . .
C205 C231 H23A 117.0 . .
C233 C232 C231 113.8(17) . .
C233 C232 H23B 123.1 . .
C231 C232 H23B 123.1 . .
C232 C233 C235 126.7(17) . .
C232 C233 H23C 116.7 . .
C235 C233 H23C 116.7 . .
C205 C234 C235 126.9(11) . .
C205 C234 H23D 116.6 . .
C235 C234 H23D 116.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.063(4) .
Ni1 N2 2.150(4) .
Ni1 O1 2.186(4) .
Ni1 Cl1 2.3631(16) .
Ni1 Cl2 2.371(2) 2_665
Ni1 Cl2 2.4773(15) .
N1 C1 1.324(7) .
N1 C5 1.345(7) .
Ni2 N3 2.053(5) .
Ni2 N4 2.114(4) .
Ni2 O2 2.233(4) .
Ni2 Cl5 2.3670(19) 2_777
Ni2 Cl7 2.3785(18) .
Ni2 Cl5 2.4288(16) .
N2 C6 1.274(6) .
N2 C7 1.446(6) .
N3 C54 1.339(7) .
N3 C140 1.355(7) .
Cl2 Ni1 2.371(2) 2_665
N4 C94 1.286(7) .
N4 C31 1.474(7) .
Cl5 Ni2 2.3670(19) 2_777
C12 C7 1.374(7) .
C12 C11 1.413(7) .
C12 C92 1.540(7) .
C140 C40 1.381(8) .
C140 C94 1.443(7) .
C92 C24 1.529(7) .
C92 C30 1.549(7) .
C92 H92 0.9800 .
C94 H94 0.9300 .
C205 C234 1.408(8) .
C205 C231 1.410(9) .
C205 C206 1.507(11) .
N6 C220 1.263(8) .
N6 C37 1.440(8) .
N6 Ni3 2.121(6) .
C206 C49 1.543(9) .
C206 C55 1.545(10) .
C206 H20A 0.9800 .
C6 C5 1.463(7) .
C6 H6 0.9300 .
C15 C7 1.405(7) .
C15 C9 1.412(7) .
C15 C19 1.517(7) .
C16 C21 1.388(7) .
C16 C31 1.395(7) .
C16 C32 1.524(8) .
C19 C35 1.498(7) .
C19 C42 1.540(7) .
C19 H19 0.9800 .
C10 C11 1.384(7) .
C10 C9 1.414(7) .
C10 C38 1.499(8) .
C21 C25 1.394(8) .
C21 H21 0.9300 .
C22 C47 1.368(7) .
C22 C25 1.386(7) .
C22 H22 0.9300 .
C5 C4 1.378(8) .
C24 C43 1.357(8) .
C24 C29 1.383(8) .
C25 C39 1.526(7) .
C26 C47 1.505(7) .
C26 C36 1.507(8) .
C26 C33 1.511(8) .
C26 H26 0.9800 .
C9 H9 0.9300 .
C11 H11B 0.9300 .
C29 C74 1.422(9) .
C29 H29 0.9300 .
C30 C69 1.346(9) .
C30 C52 1.391(8) .
C31 C47 1.401(8) .
C32 C64 1.540(8) .
C32 C65 1.541(9) .
C32 H32 0.9800 .
C33 C71 1.374(9) .
C33 C58 1.388(9) .
N8 C85 1.338(8) .
N8 C121 1.362(9) .
N8 Ni3 2.066(5) .
C35 C8 1.410(9) .
C35 C60 1.413(9) .
C36 C97 1.391(8) .
C36 C44 1.394(9) .
C37 C66 1.366(9) .
C37 C55 1.417(8) .
C38 C70 1.530(9) .
C38 C95 1.539(9) .
C38 H38 0.9800 .
C39 C48 1.506(8) .
C39 C56 1.561(8) .
C39 H39 0.9800 .
C40 C45 1.396(8) .
C40 H40 0.9300 .
C85 C34 1.369(9) .
C85 C220 1.465(9) .
C42 C72 1.366(9) .
C42 C53 1.376(10) .
C43 C118 1.377(10) .
C43 H43 0.9300 .
C44 C89 1.402(10) .
C44 H44 0.9300 .
C45 C50 1.392(9) .
C45 H45 0.9300 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C48 H48A 0.9600 .
C49 C90 1.343(12) .
C49 C68 1.389(12) .
C50 C54 1.379(8) .
C50 H50 0.9300 .
C51 C66 1.393(9) .
C51 C62 1.398(9) .
C51 H51 0.9300 .
C52 C93 1.374(9) .
C52 H52 0.9300 .
C53 C109 1.423(11) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C59 1.375(9) .
C56 H56B 0.9600 .
C56 H56A 0.9600 .
C56 H56C 0.9600 .
C57 C76 1.304(11) .
C57 C88 1.375(10) .
C57 H57 0.9300 .
C58 C88 1.391(9) .
C58 H58 0.9300 .
C59 C62 1.380(9) .
C59 H59 0.9300 .
C60 C126 1.412(10) .
C60 H60 0.9300 .
C61 C65 1.381(9) .
C61 C108 1.386(11) .
C61 H61 0.9300 .
C62 C104 1.499(10) .
C1 C2 1.417(9) .
C1 H1 0.9300 .
C64 C84 1.373(11) .
C64 C111 1.398(11) .
C65 C100 1.335(10) .
C66 C81 1.542(9) .
C67 C122 1.357(11) .
C67 C34 1.422(10) .
C67 H67 0.9300 .
C68 C87 1.444(11) .
C68 H68 0.9300 .
C69 C115 1.436(11) .
C69 H69 0.9300 .
C70 H70C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C71 C76 1.406(10) .
C71 H71 0.9300 .
C72 C117 1.425(11) .
C72 H72 0.9300 .
C74 C75 1.285(11) .
C74 H74 0.9300 .
C75 C118 1.375(11) .
C75 H75 0.9300 .
C76 H76 0.9300 .
C77 C116 1.390(14) .
C77 C91 1.412(11) .
C77 H77 0.9300 .
C8 C80 1.354(10) .
C8 H8 0.9300 .
C80 C103 1.386(12) .
C80 H80 0.9300 .
C81 C105 1.503(11) .
C81 C91 1.525(11) .
C81 H81 0.9800 .
C84 C142 1.403(13) .
C84 H84 0.9300 .
C34 H34 0.9300 .
C86 C87 1.319(13) .
C86 C101 1.387(14) .
C86 H86 0.9300 .
C87 H87 0.9300 .
C88 H88 0.9300 .
C89 C98 1.366(11) .
C89 H89 0.9300 .
C90 C101 1.430(11) .
C90 H90 0.9300 .
C91 C127 1.346(12) .
C3 C2 1.370(11) .
C3 C4 1.375(10) .
C3 H3 0.9300 .
C93 C120 1.350(11) .
C93 H93 0.9300 .
C4 H4 0.9300 .
C95 H95C 0.9600 .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C96 C97 1.361(10) .
C96 C98 1.372(11) .
C96 H96 0.9300 .
C97 H97 0.9300 .
C98 H98 0.9300 .
C99 C105 1.355(12) .
C99 C113 1.457(14) .
C99 H99 0.9300 .
C100 C112 1.421(13) .
C100 H10 0.9300 .
C101 H10D 0.9300 .
C103 C126 1.356(12) .
C103 H10B 0.9300 .
C104 C114 1.524(11) .
C104 C129 1.544(14) .
C104 H10E 0.9800 .
C105 C125 1.363(13) .
C108 C132 1.341(13) .
C108 H10A 0.9300 .
C109 C123 1.359(14) .
C109 H10C 0.9300 .
C111 C145 1.361(15) .
C111 H11 0.9300 .
C112 C132 1.373(14) .
C112 H11A 0.9300 .
C113 C119 1.363(17) .
C113 H11F 0.9300 .
C114 H11H 0.9600 .
C114 H11G 0.9600 .
C114 H11I 0.9600 .
C115 C120 1.363(12) .
C115 H11C 0.9300 .
C116 C211 1.241(16) .
C116 H11J 0.9300 .
C117 C123 1.366(14) .
C117 H11D 0.9300 .
C118 H11E 0.9300 .
C119 C212 1.291(17) .
C119 H11K 0.9300 .
C120 H12 0.9300 .
C121 C122 1.412(10) .
C121 H12C 0.9300 .
C122 H12D 0.9300 .
C123 H12A 0.9300 .
C125 C212 1.485(15) .
C125 H12E 0.9300 .
C126 H12B 0.9300 .
C127 C130 1.413(12) .
C127 H12F 0.9300 .
C129 H12H 0.9600 .
C129 H12I 0.9600 .
C129 H12G 0.9600 .
C130 C211 1.390(16) .
C130 H13A 0.9700 .
C130 H13B 0.9700 .
C132 H13 0.9300 .
C2 H2 0.9300 .
C142 C207 1.411(19) .
C142 H14 0.9300 .
C145 C207 1.35(2) .
C145 H14A 0.9300 .
O1 H1A 0.8401 .
O1 H1B 0.8121 .
O2 H2A 0.8401 .
O2 H2B 0.8400 .
C207 H20 0.9300 .
C211 H21A 0.9300 .
C212 H21B 0.9300 .
C220 H22A 0.9300 .
Ni3 Cl10 2.3729(18) .
Ni3 O3 2.390(6) .
Ni3 Cl10 2.425(2) 2_776
Ni3 Cl11 2.443(3) .
Cl10 Ni3 2.425(2) 2_776
O3 H3A 0.8404 .
O3 H3B 0.8400 .
C235 C234 1.413(8) .
C235 C233 1.48(2) .
C235 H23 0.9300 .
C231 C232 1.408(9) .
C231 H23A 0.9300 .
C232 C233 1.404(9) .
C232 H23B 0.9300 .
C233 H23C 0.9300 .
C234 H23D 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
_geom_torsion_site_symmetry_4
N2 Ni1 N1 C1 -178.9(6) . .
O1 Ni1 N1 C1 -86.6(5) . .
Cl1 Ni1 N1 C1 82.5(5) . .
Cl2 Ni1 N1 C1 -147.5(7) 2_665 .
Cl2 Ni1 N1 C1 -6.1(5) . .
N2 Ni1 N1 C5 -1.0(4) . .
O1 Ni1 N1 C5 91.3(4) . .
Cl1 Ni1 N1 C5 -99.6(4) . .
Cl2 Ni1 N1 C5 30.4(11) 2_665 .
Cl2 Ni1 N1 C5 171.8(4) . .
N1 Ni1 N2 C6 -0.3(4) . .
O1 Ni1 N2 C6 -88.1(4) . .
Cl1 Ni1 N2 C6 89.4(4) . .
Cl2 Ni1 N2 C6 -175.4(4) 2_665 .
Cl2 Ni1 N2 C6 -54.8(9) . .
N1 Ni1 N2 C7 177.5(4) . .
O1 Ni1 N2 C7 89.7(4) . .
Cl1 Ni1 N2 C7 -92.8(4) . .
Cl2 Ni1 N2 C7 2.5(4) 2_665 .
Cl2 Ni1 N2 C7 123.0(7) . .
N4 Ni2 N3 C54 178.8(5) . .
O2 Ni2 N3 C54 -88.3(5) . .
Cl5 Ni2 N3 C54 -140.1(6) 2_777 .
Cl7 Ni2 N3 C54 81.9(5) . .
Cl5 Ni2 N3 C54 -8.5(5) . .
N4 Ni2 N3 C140 0.4(4) . .
O2 Ni2 N3 C140 93.3(4) . .
Cl5 Ni2 N3 C140 41.5(9) 2_777 .
Cl7 Ni2 N3 C140 -96.5(4) . .
Cl5 Ni2 N3 C140 173.1(4) . .
N1 Ni1 Cl2 Ni1 -174.09(14) . 2_665
N2 Ni1 Cl2 Ni1 -120.6(7) . 2_665
O1 Ni1 Cl2 Ni1 -86.83(11) . 2_665
Cl1 Ni1 Cl2 Ni1 94.69(6) . 2_665
Cl2 Ni1 Cl2 Ni1 0.0 2_665 2_665
N3 Ni2 N4 C94 0.3(4) . .
O2 Ni2 N4 C94 -86.5(4) . .
Cl5 Ni2 N4 C94 -171.9(4) 2_777 .
Cl7 Ni2 N4 C94 91.6(4) . .
Cl5 Ni2 N4 C94 -55.4(10) . .
N3 Ni2 N4 C31 180.0(5) . .
O2 Ni2 N4 C31 93.1(5) . .
Cl5 Ni2 N4 C31 7.7(4) 2_777 .
Cl7 Ni2 N4 C31 -88.7(4) . .
Cl5 Ni2 N4 C31 124.2(7) . .
N3 Ni2 Cl5 Ni2 -171.20(14) . 2_777
N4 Ni2 Cl5 Ni2 -116.5(8) . 2_777
O2 Ni2 Cl5 Ni2 -84.91(13) . 2_777
Cl5 Ni2 Cl5 Ni2 0.0 2_777 2_777
Cl7 Ni2 Cl5 Ni2 96.13(7) . 2_777
C54 N3 C140 C40 2.6(8) . .
Ni2 N3 C140 C40 -178.8(4) . .
C54 N3 C140 C94 -179.5(5) . .
Ni2 N3 C140 C94 -0.9(6) . .
C7 C12 C92 C24 -148.5(5) . .
C11 C12 C92 C24 29.0(7) . .
C7 C12 C92 C30 83.4(6) . .
C11 C12 C92 C30 -99.2(5) . .
C31 N4 C94 C140 179.3(5) . .
Ni2 N4 C94 C140 -1.0(6) . .
N3 C140 C94 N4 1.3(8) . .
C40 C140 C94 N4 179.2(5) . .
C234 C205 C206 C49 86.4(10) . .
C231 C205 C206 C49 -94.3(12) . .
C234 C205 C206 C55 -38.6(11) . .
C231 C205 C206 C55 140.7(11) . .
C7 N2 C6 C5 -176.7(5) . .
Ni1 N2 C6 C5 1.5(6) . .
C11 C12 C7 C15 -0.7(7) . .
C92 C12 C7 C15 176.8(4) . .
C11 C12 C7 N2 179.4(4) . .
C92 C12 C7 N2 -3.1(7) . .
C9 C15 C7 C12 -1.3(8) . .
C19 C15 C7 C12 -179.6(5) . .
C9 C15 C7 N2 178.6(4) . .
C19 C15 C7 N2 0.2(7) . .
C6 N2 C7 C12 -93.8(6) . .
Ni1 N2 C7 C12 88.4(5) . .
C6 N2 C7 C15 86.3(6) . .
Ni1 N2 C7 C15 -91.4(5) . .
C7 C15 C19 C35 -86.8(6) . .
C9 C15 C19 C35 95.0(6) . .
C7 C15 C19 C42 144.2(5) . .
C9 C15 C19 C42 -34.1(7) . .
C31 C16 C21 C25 -2.5(8) . .
C32 C16 C21 C25 -177.5(5) . .
C1 N1 C5 C4 0.3(9) . .
Ni1 N1 C5 C4 -177.9(5) . .
C1 N1 C5 C6 -179.9(5) . .
Ni1 N1 C5 C6 1.9(6) . .
N2 C6 C5 N1 -2.4(8) . .
N2 C6 C5 C4 177.4(6) . .
C12 C92 C24 C43 55.0(7) . .
C30 C92 C24 C43 -179.1(5) . .
C12 C92 C24 C29 -123.6(6) . .
C30 C92 C24 C29 2.4(7) . .
C47 C22 C25 C21 1.0(9) . .
C47 C22 C25 C39 -179.3(5) . .
C16 C21 C25 C22 -0.3(8) . .
C16 C21 C25 C39 -179.9(5) . .
C7 C15 C9 C10 2.0(8) . .
C19 C15 C9 C10 -179.7(5) . .
C11 C10 C9 C15 -0.6(8) . .
C38 C10 C9 C15 178.7(5) . .
C9 C10 C11 C12 -1.6(8) . .
C38 C10 C11 C12 179.1(5) . .
C7 C12 C11 C10 2.3(8) . .
C92 C12 C11 C10 -175.3(5) . .
C43 C24 C29 C74 0.1(9) . .
C92 C24 C29 C74 178.7(5) . .
C24 C92 C30 C69 110.4(7) . .
C12 C92 C30 C69 -122.9(6) . .
C24 C92 C30 C52 -69.8(7) . .
C12 C92 C30 C52 56.9(7) . .
C21 C16 C31 C47 4.7(8) . .
C32 C16 C31 C47 179.9(5) . .
C21 C16 C31 N4 -177.8(5) . .
C32 C16 C31 N4 -2.6(8) . .
C94 N4 C31 C16 94.0(6) . .
Ni2 N4 C31 C16 -85.7(6) . .
C94 N4 C31 C47 -88.5(6) . .
Ni2 N4 C31 C47 91.9(6) . .
C21 C16 C32 C64 -27.0(8) . .
C31 C16 C32 C64 158.1(6) . .
C21 C16 C32 C65 101.6(6) . .
C31 C16 C32 C65 -73.3(7) . .
C47 C26 C33 C71 -112.3(6) . .
C36 C26 C33 C71 16.1(8) . .
C47 C26 C33 C58 66.7(7) . .
C36 C26 C33 C58 -164.9(5) . .
C15 C19 C35 C8 -47.3(7) . .
C42 C19 C35 C8 82.0(7) . .
C15 C19 C35 C60 130.8(5) . .
C42 C19 C35 C60 -99.9(6) . .
C47 C26 C36 C97 -138.0(6) . .
C33 C26 C36 C97 92.9(7) . .
C47 C26 C36 C44 41.6(7) . .
C33 C26 C36 C44 -87.5(7) . .
C220 N6 C37 C66 -91.9(8) . .
Ni3 N6 C37 C66 86.8(7) . .
C220 N6 C37 C55 88.8(7) . .
Ni3 N6 C37 C55 -92.6(7) . .
C11 C10 C38 C70 61.2(8) . .
C9 C10 C38 C70 -118.1(6) . .
C11 C10 C38 C95 -60.9(8) . .
C9 C10 C38 C95 119.8(6) . .
C22 C25 C39 C48 -74.0(7) . .
C21 C25 C39 C48 105.6(6) . .
C22 C25 C39 C56 48.6(7) . .
C21 C25 C39 C56 -131.7(6) . .
N3 C140 C40 C45 -3.6(9) . .
C94 C140 C40 C45 178.7(6) . .
C121 N8 C85 C34 -1.4(11) . .
Ni3 N8 C85 C34 174.3(6) . .
C121 N8 C85 C220 179.7(6) . .
Ni3 N8 C85 C220 -4.6(8) . .
C35 C19 C42 C72 -17.1(8) . .
C15 C19 C42 C72 111.9(7) . .
C35 C19 C42 C53 159.3(5) . .
C15 C19 C42 C53 -71.7(7) . .
C29 C24 C43 C118 -0.6(10) . .
C92 C24 C43 C118 -179.3(6) . .
C97 C36 C44 C89 0.0(10) . .
C26 C36 C44 C89 -179.6(6) . .
C140 C40 C45 C50 3.5(10) . .
C25 C22 C47 C31 1.0(9) . .
C25 C22 C47 C26 176.2(5) . .
C16 C31 C47 C22 -4.0(8) . .
N4 C31 C47 C22 178.5(5) . .
C16 C31 C47 C26 -179.4(5) . .
N4 C31 C47 C26 3.2(8) . .
C36 C26 C47 C22 -97.4(7) . .
C33 C26 C47 C22 33.1(8) . .
C36 C26 C47 C31 77.7(7) . .
C33 C26 C47 C31 -151.9(5) . .
C205 C206 C49 C90 -11.6(11) . .
C55 C206 C49 C90 112.5(9) . .
C205 C206 C49 C68 170.2(7) . .
C55 C206 C49 C68 -65.7(9) . .
C40 C45 C50 C54 -2.7(11) . .
C69 C30 C52 C93 -2.9(10) . .
C92 C30 C52 C93 177.3(6) . .
C72 C42 C53 C109 0.2(10) . .
C19 C42 C53 C109 -176.4(6) . .
C140 N3 C54 C50 -1.7(9) . .
Ni2 N3 C54 C50 180.0(5) . .
C45 C50 C54 N3 1.7(11) . .
C66 C37 C55 C59 0.4(10) . .
N6 C37 C55 C59 179.8(6) . .
C66 C37 C55 C206 175.6(6) . .
N6 C37 C55 C206 -5.1(9) . .
C205 C206 C55 C59 101.0(8) . .
C49 C206 C55 C59 -24.8(10) . .
C205 C206 C55 C37 -73.9(8) . .
C49 C206 C55 C37 160.2(6) . .
C71 C33 C58 C88 2.2(9) . .
C26 C33 C58 C88 -176.9(6) . .
C37 C55 C59 C62 -0.7(11) . .
C206 C55 C59 C62 -175.7(7) . .
C8 C35 C60 C126 -1.4(10) . .
C19 C35 C60 C126 -179.6(6) . .
C55 C59 C62 C51 -0.3(11) . .
C55 C59 C62 C104 177.0(7) . .
C66 C51 C62 C59 1.7(10) . .
C66 C51 C62 C104 -175.6(7) . .
C5 N1 C1 C2 -1.1(10) . .
Ni1 N1 C1 C2 176.8(6) . .
C16 C32 C64 C84 -81.0(8) . .
C65 C32 C64 C84 152.2(6) . .
C16 C32 C64 C111 98.5(7) . .
C65 C32 C64 C111 -28.3(9) . .
C108 C61 C65 C100 -1.5(12) . .
C108 C61 C65 C32 -176.7(7) . .
C16 C32 C65 C100 -40.5(9) . .
C64 C32 C65 C100 88.3(8) . .
C16 C32 C65 C61 134.4(6) . .
C64 C32 C65 C61 -96.8(7) . .
C55 C37 C66 C51 0.9(10) . .
N6 C37 C66 C51 -178.5(6) . .
C55 C37 C66 C81 -172.8(6) . .
N6 C37 C66 C81 7.8(9) . .
C62 C51 C66 C37 -1.9(10) . .
C62 C51 C66 C81 171.5(6) . .
C90 C49 C68 C87 2.2(12) . .
C206 C49 C68 C87 -179.5(7) . .
C52 C30 C69 C115 -0.9(12) . .
C92 C30 C69 C115 178.9(8) . .
C58 C33 C71 C76 0.5(10) . .
C26 C33 C71 C76 179.5(6) . .
C53 C42 C72 C117 0.0(10) . .
C19 C42 C72 C117 176.2(6) . .
C24 C29 C74 C75 -0.5(10) . .
C29 C74 C75 C118 1.4(12) . .
C88 C57 C76 C71 1.6(12) . .
C33 C71 C76 C57 -2.4(12) . .
C60 C35 C8 C80 2.2(11) . .
C19 C35 C8 C80 -179.7(7) . .
C35 C8 C80 C103 0.7(13) . .
C37 C66 C81 C105 -153.8(7) . .
C51 C66 C81 C105 32.7(10) . .
C37 C66 C81 C91 76.1(8) . .
C51 C66 C81 C91 -97.4(8) . .
C111 C64 C84 C142 -0.8(12) . .
C32 C64 C84 C142 178.7(7) . .
N8 C85 C34 C67 -0.2(12) . .
C220 C85 C34 C67 178.6(7) . .
C122 C67 C34 C85 1.3(13) . .
C101 C86 C87 C68 0.2(14) . .
C49 C68 C87 C86 -2.5(12) . .
C76 C57 C88 C58 1.1(12) . .
C33 C58 C88 C57 -3.1(10) . .
C36 C44 C89 C98 -0.3(12) . .
C68 C49 C90 C101 0.2(14) . .
C206 C49 C90 C101 -177.9(8) . .
C116 C77 C91 C127 0.2(13) . .
C116 C77 C91 C81 174.6(8) . .
C105 C81 C91 C127 -89.5(10) . .
C66 C81 C91 C127 41.1(10) . .
C105 C81 C91 C77 96.6(9) . .
C66 C81 C91 C77 -132.7(7) . .
C30 C52 C93 C120 2.6(12) . .
C2 C3 C4 C5 -3.7(13) . .
N1 C5 C4 C3 2.1(11) . .
C6 C5 C4 C3 -177.7(7) . .
C98 C96 C97 C36 0.6(12) . .
C44 C36 C97 C96 -0.2(10) . .
C26 C36 C97 C96 179.5(6) . .
C44 C89 C98 C96 0.8(12) . .
C97 C96 C98 C89 -0.9(12) . .
C61 C65 C100 C112 0.3(14) . .
C32 C65 C100 C112 175.4(9) . .
C87 C86 C101 C90 2.2(14) . .
C49 C90 C101 C86 -2.4(15) . .
C8 C80 C103 C126 -4.4(13) . .
C59 C62 C104 C114 59.3(11) . .
C51 C62 C104 C114 -123.5(8) . .
C59 C62 C104 C129 -63.7(10) . .
C51 C62 C104 C129 113.5(9) . .
C113 C99 C105 C125 -2.1(14) . .
C113 C99 C105 C81 175.7(8) . .
C91 C81 C105 C99 -159.1(8) . .
C66 C81 C105 C99 73.7(10) . .
C91 C81 C105 C125 18.7(12) . .
C66 C81 C105 C125 -108.5(9) . .
C65 C61 C108 C132 1.9(14) . .
C42 C53 C109 C123 -1.8(11) . .
C84 C64 C111 C145 1.0(13) . .
C32 C64 C111 C145 -178.5(8) . .
C65 C100 C112 C132 0.5(18) . .
C105 C99 C113 C119 3.2(15) . .
C30 C69 C115 C120 4.9(16) . .
C91 C77 C116 C211 4.3(18) . .
C42 C72 C117 C123 1.6(12) . .
C74 C75 C118 C43 -2.0(12) . .
C24 C43 C118 C75 1.5(12) . .
C99 C113 C119 C212 -3.8(19) . .
C52 C93 C120 C115 1.8(16) . .
C69 C115 C120 C93 -5.4(18) . .
C85 N8 C121 C122 1.9(12) . .
Ni3 N8 C121 C122 -173.2(6) . .
C34 C67 C122 C121 -0.8(14) . .
N8 C121 C122 C67 -0.8(14) . .
C53 C109 C123 C117 3.5(14) . .
C72 C117 C123 C109 -3.3(14) . .
C99 C105 C125 C212 1.5(15) . .
C81 C105 C125 C212 -176.4(9) . .
C80 C103 C126 C60 5.2(14) . .
C35 C60 C126 C103 -2.4(12) . .
C77 C91 C127 C130 -2.1(12) . .
C81 C91 C127 C130 -176.1(8) . .
C91 C127 C130 C211 -0.2(14) . .
C61 C108 C132 C112 -1.1(16) . .
C100 C112 C132 C108 -0.1(18) . .
C4 C3 C2 C1 2.9(15) . .
N1 C1 C2 C3 -0.5(13) . .
C64 C84 C142 C207 1.2(14) . .
C64 C111 C145 C207 -1.6(18) . .
C111 C145 C207 C142 2(2) . .
C84 C142 C207 C145 -1.8(19) . .
C77 C116 C211 C130 -7(2) . .
C127 C130 C211 C116 5(2) . .
C113 C119 C212 C125 3(2) . .
C105 C125 C212 C119 -2.0(18) . .
C37 N6 C220 C85 -179.8(6) . .
Ni3 N6 C220 C85 1.3(8) . .
N8 C85 C220 N6 2.2(9) . .
C34 C85 C220 N6 -176.7(7) . .
C85 N8 Ni3 N6 4.1(5) . .
C121 N8 Ni3 N6 179.4(7) . .
C85 N8 Ni3 Cl10 5.0(15) . .
C121 N8 Ni3 Cl10 -179.7(9) . .
C85 N8 Ni3 O3 98.0(5) . .
C121 N8 Ni3 O3 -86.7(6) . .
C85 N8 Ni3 Cl10 -178.0(5) . 2_776
C121 N8 Ni3 Cl10 -2.6(6) . 2_776
C85 N8 Ni3 Cl11 -92.2(5) . .
C121 N8 Ni3 Cl11 83.1(6) . .
C220 N6 Ni3 N8 -2.9(4) . .
C37 N6 Ni3 N8 178.5(5) . .
C220 N6 Ni3 Cl10 177.3(4) . .
C37 N6 Ni3 Cl10 -1.4(5) . .
C220 N6 Ni3 O3 -93.6(4) . .
C37 N6 Ni3 O3 87.8(5) . .
C220 N6 Ni3 Cl10 -24.8(19) . 2_776
C37 N6 Ni3 Cl10 156.5(13) . 2_776
C220 N6 Ni3 Cl11 85.5(4) . .
C37 N6 Ni3 Cl11 -93.2(5) . .
N8 Ni3 Cl10 Ni3 177.1(12) . 2_776
N6 Ni3 Cl10 Ni3 177.96(15) . 2_776
O3 Ni3 Cl10 Ni3 83.90(12) . 2_776
Cl10 Ni3 Cl10 Ni3 0.0 2_776 2_776
Cl11 Ni3 Cl10 Ni3 -85.85(7) . 2_776
C234 C205 C231 C232 0(2) . .
C206 C205 C231 C232 -179.5(14) . .
C205 C231 C232 C233 3(3) . .
C231 C232 C233 C235 -5(3) . .
C234 C235 C233 C232 3(2) . .
C231 C205 C234 C235 -2.0(17) . .
C206 C205 C234 C235 177.4(10) . .
C233 C235 C234 C205 0.7(18) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.140 0.468 0.500 1776.4 599.7
2 0.188 0.147 0.834 138.7 43.8
3 0.465 0.934 0.851 12.0 1.7
4 0.535 0.066 0.149 12.0 5.7
5 0.812 0.853 0.166 138.7 47.2
