#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:55:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179906 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/02/7020219.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_7020219
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            'C80 H70 Cl4 N4 Ni2 O2'
_chemical_formula_weight         1380.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.888(4)
_cell_length_b                   10.107(2)
_cell_length_c                   20.625(4)
_cell_measurement_reflns_used    19692
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.38
_cell_volume                     3903.7(14)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19692
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9070
_exptl_absorpt_correction_T_min  0.8411
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_gt           0.0637
_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)+(0.0760P)²+4.0505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                7461
_reflns_number_total             8898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30989k.txt
_cod_data_source_block           C1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        3903.9(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7020219
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0763
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.53754(2) 0.37715(4) 0.047626(19) 0.02288(13) Uani 1 1 d .
N1 N 0.60787(15) 0.2185(3) 0.04765(13) 0.0276(6) Uani 1 1 d .
C1 C 0.6481(2) 0.1856(4) 0.00176(17) 0.0342(8) Uani 1 1 d .
H1A H 0.6380 0.2239 -0.0394 0.041 Uiso 1 1 calc R
Cl2 Cl 0.45658(4) 0.55492(7) 0.06391(4) 0.02588(17) Uani 1 1 d .
N2 N 0.53114(14) 0.2933(3) 0.14001(12) 0.0232(5) Uani 1 1 d .
C2 C 0.7045(2) 0.0965(4) 0.0125(2) 0.0408(9) Uani 1 1 d .
H2A H 0.7315 0.0757 -0.0207 0.049 Uiso 1 1 calc R
Cl1 Cl 0.63918(4) 0.51185(8) 0.08157(4) 0.03068(19) Uani 1 1 d .
C3 C 0.7195(2) 0.0398(4) 0.0735(2) 0.0383(8) Uani 1 1 d .
H3A H 0.7569 -0.0203 0.0821 0.046 Uiso 1 1 calc R
C4 C 0.67847(19) 0.0731(4) 0.12177(18) 0.0333(7) Uani 1 1 d .
H4A H 0.6880 0.0365 0.1634 0.040 Uiso 1 1 calc R
C5 C 0.62318(18) 0.1614(3) 0.10718(16) 0.0263(6) Uani 1 1 d .
C6 C 0.57706(18) 0.2030(3) 0.15530(16) 0.0263(6) Uani 1 1 d .
H6A H 0.5813 0.1639 0.1964 0.032 Uiso 1 1 calc R
C7 C 0.48254(17) 0.3309(3) 0.18586(15) 0.0237(6) Uani 1 1 d .
C8 C 0.41802(18) 0.2646(3) 0.18433(16) 0.0275(7) Uani 1 1 d .
C9 C 0.36910(19) 0.3130(3) 0.22426(18) 0.0323(7) Uani 1 1 d .
H9A H 0.3253 0.2708 0.2238 0.039 Uiso 1 1 calc R
C10 C 0.3842(2) 0.4216(4) 0.26423(18) 0.0337(8) Uani 1 1 d .
C11 C 0.45106(19) 0.4823(3) 0.26604(17) 0.0301(7) Uani 1 1 d .
H11A H 0.4620 0.5544 0.2936 0.036 Uiso 1 1 calc R
C12 C 0.50099(17) 0.4379(3) 0.22804(15) 0.0241(6) Uani 1 1 d .
C13 C 0.3994(2) 0.1445(4) 0.14211(19) 0.0362(8) Uani 1 1 d .
H13A H 0.4381 0.1245 0.1179 0.054 Uiso 1 1 calc R
H13B H 0.3570 0.1620 0.1123 0.054 Uiso 1 1 calc R
H13C H 0.3912 0.0704 0.1693 0.054 Uiso 1 1 calc R
C14 C 0.3322(2) 0.4766(4) 0.3088(2) 0.0529(12) Uani 1 1 d .
H14A H 0.3308 0.5725 0.3015 0.063 Uiso 1 1 calc R
C22 C 0.2557(2) 0.4279(4) 0.2894(3) 0.0504(11) Uani 1 1 d .
C23 C 0.2166(3) 0.4804(5) 0.2334(3) 0.0641(14) Uani 1 1 d .
H23A H 0.2366 0.5471 0.2106 0.077 Uiso 1 1 calc R
C24 C 0.1490(3) 0.4356(6) 0.2111(4) 0.0750(17) Uani 1 1 d .
H24A H 0.1239 0.4711 0.1732 0.090 Uiso 1 1 calc R
C25 C 0.1189(3) 0.3389(6) 0.2447(3) 0.0706(16) Uani 1 1 d .
H25A H 0.0733 0.3082 0.2297 0.085 Uiso 1 1 calc R
C26 C 0.1556(3) 0.2871(5) 0.3005(3) 0.0668(16) Uani 1 1 d .
H26A H 0.1347 0.2212 0.3231 0.080 Uiso 1 1 calc R
C27 C 0.2239(3) 0.3318(4) 0.3238(3) 0.0562(13) Uani 1 1 d .
H27A H 0.2481 0.2973 0.3622 0.067 Uiso 1 1 calc R
C28 C 0.62739(18) 0.3980(3) 0.27514(17) 0.0295(7) Uani 1 1 d .
C29 C 0.6073(2) 0.3307(4) 0.32837(19) 0.0371(8) Uani 1 1 d .
H29A H 0.5624 0.3452 0.3409 0.045 Uiso 1 1 calc R
C30 C 0.6535(3) 0.2422(4) 0.3629(2) 0.0525(11) Uani 1 1 d .
H30A H 0.6403 0.1990 0.3993 0.063 Uiso 1 1 calc R
C31 C 0.7204(3) 0.2176(4) 0.3429(3) 0.0613(15) Uani 1 1 d .
H31A H 0.7512 0.1563 0.3652 0.074 Uiso 1 1 calc R
C32 C 0.7405(2) 0.2841(5) 0.2904(3) 0.0554(13) Uani 1 1 d .
H32A H 0.7851 0.2689 0.2773 0.067 Uiso 1 1 calc R
C33 C 0.6941(2) 0.3742(4) 0.2567(2) 0.0406(9) Uani 1 1 d .
H33A H 0.7080 0.4194 0.2211 0.049 Uiso 1 1 calc R
C34 C 0.58311(18) 0.6364(3) 0.25666(17) 0.0279(7) Uani 1 1 d .
C35 C 0.55595(19) 0.7332(3) 0.21316(19) 0.0335(7) Uani 1 1 d .
H35A H 0.5334 0.7087 0.1721 0.040 Uiso 1 1 calc R
C36 C 0.5617(2) 0.8655(4) 0.2293(2) 0.0438(9) Uani 1 1 d .
H36A H 0.5423 0.9291 0.1996 0.053 Uiso 1 1 calc R
C37 C 0.5958(3) 0.9035(4) 0.2891(2) 0.0526(11) Uani 1 1 d .
H37A H 0.6002 0.9928 0.2998 0.063 Uiso 1 1 calc R
C38 C 0.6236(3) 0.8086(4) 0.3332(2) 0.0601(13) Uani 1 1 d .
H38A H 0.6463 0.8342 0.3740 0.072 Uiso 1 1 calc R
C39 C 0.6180(3) 0.6742(4) 0.31716(18) 0.0439(10) Uani 1 1 d .
H39A H 0.6376 0.6107 0.3468 0.053 Uiso 1 1 calc R
C15 C 0.57621(17) 0.4927(3) 0.23421(15) 0.0250(6) Uani 1 1 d .
H15A H 0.5900 0.4911 0.1900 0.030 Uiso 1 1 calc R
O1 O 0.44412(13) 0.2760(2) 0.00822(12) 0.0316(5) Uani 1 1 d .
C99 C 0.4467(3) 0.1631(4) -0.0341(2) 0.0460(10) Uani 1 1 d .
H99A H 0.3992 0.1307 -0.0470 0.069 Uiso 1 1 calc R
H99B H 0.4751 0.0947 -0.0112 0.069 Uiso 1 1 calc R
H99C H 0.4676 0.1886 -0.0722 0.069 Uiso 1 1 calc R
C18 C 0.3615(2) 0.4579(5) 0.37964(17) 0.088(2) Uani 1 1 d G
C16 C 0.3912(3) 0.3383(6) 0.4026(2) 0.120(3) Uani 1 1 d G
H16A H 0.3940 0.2681 0.3739 0.144 Uiso 1 1 calc R
C17 C 0.4169(3) 0.3237(8) 0.4685(3) 0.206(8) Uani 1 1 d G
H17A H 0.4368 0.2437 0.4839 0.247 Uiso 1 1 calc R
C19 C 0.4128(3) 0.4286(11) 0.51144(17) 0.214(10) Uani 1 1 d G
H19A H 0.4299 0.4188 0.5555 0.256 Uiso 1 1 calc R
C20 C 0.3830(4) 0.5482(9) 0.4884(3) 0.221(10) Uani 1 1 d G
H20A H 0.3803 0.6184 0.5172 0.265 Uiso 1 1 calc R
C21 C 0.3574(3) 0.5629(6) 0.4226(3) 0.158(5) Uani 1 1 d G
H21A H 0.3375 0.6429 0.4072 0.190 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_3
N1 Ni1 N2 78.55(11) .
N1 Ni1 O1 97.39(10) .
N2 Ni1 O1 90.57(10) .
N1 Ni1 Cl1 87.16(8) .
N2 Ni1 Cl1 95.92(8) .
O1 Ni1 Cl1 172.72(7) .
N1 Ni1 Cl2 171.90(8) .
N2 Ni1 Cl2 93.54(8) .
O1 Ni1 Cl2 84.30(7) .
Cl1 Ni1 Cl2 91.99(3) .
N1 Ni1 Cl2 96.35(8) 3_665
N2 Ni1 Cl2 172.70(7) 3_665
O1 Ni1 Cl2 84.88(7) 3_665
Cl1 Ni1 Cl2 88.98(4) 3_665
Cl2 Ni1 Cl2 91.69(3) 3_665
C1 N1 C5 117.7(3) .
C1 N1 Ni1 128.0(2) .
C5 N1 Ni1 112.9(2) .
N1 C1 C2 123.0(3) .
N1 C1 H1A 118.5 .
C2 C1 H1A 118.5 .
Ni1 Cl2 Ni1 88.31(3) 3_665
C6 N2 C7 119.7(3) .
C6 N2 Ni1 113.3(2) .
C7 N2 Ni1 126.91(19) .
C3 C2 C1 118.6(3) .
C3 C2 H2A 120.7 .
C1 C2 H2A 120.7 .
C2 C3 C4 119.2(3) .
C2 C3 H3A 120.4 .
C4 C3 H3A 120.4 .
C5 C4 C3 118.8(3) .
C5 C4 H4A 120.6 .
C3 C4 H4A 120.6 .
N1 C5 C4 122.8(3) .
N1 C5 C6 114.6(3) .
C4 C5 C6 122.6(3) .
N2 C6 C5 119.0(3) .
N2 C6 H6A 120.5 .
C5 C6 H6A 120.5 .
C8 C7 C12 122.2(3) .
C8 C7 N2 119.1(3) .
C12 C7 N2 118.6(3) .
C7 C8 C9 117.5(3) .
C7 C8 C13 122.7(3) .
C9 C8 C13 119.8(3) .
C10 C9 C8 121.8(3) .
C10 C9 H9A 119.1 .
C8 C9 H9A 119.1 .
C9 C10 C11 118.7(3) .
C9 C10 C14 123.2(3) .
C11 C10 C14 118.1(3) .
C12 C11 C10 121.6(3) .
C12 C11 H11A 119.2 .
C10 C11 H11A 119.2 .
C11 C12 C7 118.1(3) .
C11 C12 C15 122.5(3) .
C7 C12 C15 119.2(3) .
C8 C13 H13A 109.5 .
C8 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C8 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C18 C14 C22 115.4(4) .
C18 C14 C10 110.7(4) .
C22 C14 C10 112.5(3) .
C18 C14 H14A 105.8 .
C22 C14 H14A 105.8 .
C10 C14 H14A 105.8 .
C27 C22 C23 118.3(5) .
C27 C22 C14 123.3(5) .
C23 C22 C14 118.4(4) .
C24 C23 C22 121.4(5) .
C24 C23 H23A 119.3 .
C22 C23 H23A 119.3 .
C25 C24 C23 119.6(6) .
C25 C24 H24A 120.2 .
C23 C24 H24A 120.2 .
C24 C25 C26 120.3(5) .
C24 C25 H25A 119.9 .
C26 C25 H25A 119.9 .
C25 C26 C27 120.7(5) .
C25 C26 H26A 119.6 .
C27 C26 H26A 119.6 .
C22 C27 C26 119.7(6) .
C22 C27 H27A 120.2 .
C26 C27 H27A 120.2 .
C33 C28 C29 119.1(4) .
C33 C28 C15 119.2(3) .
C29 C28 C15 121.6(3) .
C30 C29 C28 120.4(4) .
C30 C29 H29A 119.8 .
C28 C29 H29A 119.8 .
C29 C30 C31 119.7(5) .
C29 C30 H30A 120.1 .
C31 C30 H30A 120.1 .
C32 C31 C30 119.9(4) .
C32 C31 H31A 120.0 .
C30 C31 H31A 120.0 .
C31 C32 C33 119.8(4) .
C31 C32 H32A 120.1 .
C33 C32 H32A 120.1 .
C28 C33 C32 121.0(4) .
C28 C33 H33A 119.5 .
C32 C33 H33A 119.5 .
C35 C34 C39 118.8(3) .
C35 C34 C15 117.9(3) .
C39 C34 C15 123.2(3) .
C36 C35 C34 121.3(4) .
C36 C35 H35A 119.4 .
C34 C35 H35A 119.4 .
C37 C36 C35 120.2(4) .
C37 C36 H36A 119.9 .
C35 C36 H36A 119.9 .
C36 C37 C38 119.6(4) .
C36 C37 H37A 120.2 .
C38 C37 H37A 120.2 .
C37 C38 C39 120.6(4) .
C37 C38 H38A 119.7 .
C39 C38 H38A 119.7 .
C34 C39 C38 119.5(4) .
C34 C39 H39A 120.2 .
C38 C39 H39A 120.2 .
C12 C15 C34 114.6(3) .
C12 C15 C28 109.6(3) .
C34 C15 C28 113.9(3) .
C12 C15 H15A 106.0 .
C34 C15 H15A 106.0 .
C28 C15 H15A 106.0 .
C99 O1 Ni1 121.6(2) .
O1 C99 H99A 109.5 .
O1 C99 H99B 109.5 .
H99A C99 H99B 109.5 .
O1 C99 H99C 109.5 .
H99A C99 H99C 109.5 .
H99B C99 H99C 109.5 .
C16 C18 C21 120.0 .
C16 C18 C14 121.4(4) .
C21 C18 C14 118.6(4) .
C17 C16 C18 120.0 .
C17 C16 H16A 120.0 .
C18 C16 H16A 120.0 .
C16 C17 C19 120.0 .
C16 C17 H17A 120.0 .
C19 C17 H17A 120.0 .
C20 C19 C17 120.0 .
C20 C19 H19A 120.0 .
C17 C19 H19A 120.0 .
C21 C20 C19 120.0 .
C21 C20 H20A 120.0 .
C19 C20 H20A 120.0 .
C20 C21 C18 120.0 .
C20 C21 H21A 120.0 .
C18 C21 H21A 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.082(3) .
Ni1 N2 2.103(3) .
Ni1 O1 2.108(2) .
Ni1 Cl1 2.3831(10) .
Ni1 Cl2 2.4111(9) .
Ni1 Cl2 2.4171(9) 3_665
N1 C1 1.331(4) .
N1 C5 1.353(4) .
C1 C2 1.390(5) .
C1 H1A 0.9300 .
Cl2 Ni1 2.4171(9) 3_665
N2 C6 1.270(4) .
N2 C7 1.452(4) .
C2 C3 1.378(6) .
C2 H2A 0.9300 .
C3 C4 1.381(5) .
C3 H3A 0.9300 .
C4 C5 1.377(5) .
C4 H4A 0.9300 .
C5 C6 1.465(5) .
C6 H6A 0.9300 .
C7 C8 1.388(4) .
C7 C12 1.403(4) .
C8 C9 1.404(5) .
C8 C13 1.508(5) .
C9 C10 1.380(5) .
C9 H9A 0.9300 .
C10 C11 1.400(5) .
C10 C14 1.535(5) .
C11 C12 1.378(4) .
C11 H11A 0.9300 .
C12 C15 1.515(4) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C18 1.506(6) .
C14 C22 1.530(6) .
C14 H14A 0.9800 .
C22 C27 1.385(6) .
C22 C23 1.392(8) .
C23 C24 1.377(7) .
C23 H23A 0.9300 .
C24 C25 1.364(8) .
C24 H24A 0.9300 .
C25 C26 1.368(9) .
C25 H25A 0.9300 .
C26 C27 1.392(7) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C33 1.384(5) .
C28 C29 1.386(5) .
C28 C15 1.533(5) .
C29 C30 1.381(5) .
C29 H29A 0.9300 .
C30 C31 1.403(7) .
C30 H30A 0.9300 .
C31 C32 1.370(8) .
C31 H31A 0.9300 .
C32 C33 1.386(6) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C34 C35 1.380(5) .
C34 C39 1.387(5) .
C34 C15 1.525(4) .
C35 C36 1.379(5) .
C35 H35A 0.9300 .
C36 C37 1.369(7) .
C36 H36A 0.9300 .
C37 C38 1.379(7) .
C37 H37A 0.9300 .
C38 C39 1.399(6) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C15 H15A 0.9800 .
O1 C99 1.442(4) .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
C18 C16 1.3900 .
C18 C21 1.3900 .
C16 C17 1.3900 .
C16 H16A 0.9300 .
C17 C19 1.3900 .
C17 H17A 0.9300 .
C19 C20 1.3900 .
C19 H19A 0.9300 .
C20 C21 1.3900 .
C20 H20A 0.9300 .
C21 H21A 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 -177.1(3) . .
O1 Ni1 N1 C1 93.8(3) . .
Cl1 Ni1 N1 C1 -80.5(3) . .
Cl2 Ni1 N1 C1 -164.6(4) . .
Cl2 Ni1 N1 C1 8.2(3) 3_665 .
N2 Ni1 N1 C5 -11.1(2) . .
O1 Ni1 N1 C5 -100.2(2) . .
Cl1 Ni1 N1 C5 85.5(2) . .
Cl2 Ni1 N1 C5 1.4(7) . .
Cl2 Ni1 N1 C5 174.1(2) 3_665 .
C5 N1 C1 C2 -0.2(5) . .
Ni1 N1 C1 C2 165.2(3) . .
N1 Ni1 Cl2 Ni1 172.8(6) . 3_665
N2 Ni1 Cl2 Ni1 -174.90(7) . 3_665
O1 Ni1 Cl2 Ni1 -84.68(7) . 3_665
Cl1 Ni1 Cl2 Ni1 89.04(4) . 3_665
Cl2 Ni1 Cl2 Ni1 0.0 3_665 3_665
N1 Ni1 N2 C6 8.6(2) . .
O1 Ni1 N2 C6 106.0(2) . .
Cl1 Ni1 N2 C6 -77.3(2) . .
Cl2 Ni1 N2 C6 -169.6(2) . .
Cl2 Ni1 N2 C6 54.7(7) 3_665 .
N1 Ni1 N2 C7 -173.2(3) . .
O1 Ni1 N2 C7 -75.8(3) . .
Cl1 Ni1 N2 C7 100.9(2) . .
Cl2 Ni1 N2 C7 8.6(2) . .
Cl2 Ni1 N2 C7 -127.1(5) 3_665 .
N1 C1 C2 C3 -0.1(6) . .
C1 C2 C3 C4 -0.1(6) . .
C2 C3 C4 C5 0.6(6) . .
C1 N1 C5 C4 0.7(5) . .
Ni1 N1 C5 C4 -166.8(3) . .
C1 N1 C5 C6 179.6(3) . .
Ni1 N1 C5 C6 12.1(4) . .
C3 C4 C5 N1 -0.9(5) . .
C3 C4 C5 C6 -179.7(3) . .
C7 N2 C6 C5 176.8(3) . .
Ni1 N2 C6 C5 -4.9(4) . .
N1 C5 C6 N2 -4.9(4) . .
C4 C5 C6 N2 174.0(3) . .
C6 N2 C7 C8 -89.0(4) . .
Ni1 N2 C7 C8 92.9(3) . .
C6 N2 C7 C12 94.2(4) . .
Ni1 N2 C7 C12 -83.8(3) . .
C12 C7 C8 C9 3.5(5) . .
N2 C7 C8 C9 -173.1(3) . .
C12 C7 C8 C13 -176.3(3) . .
N2 C7 C8 C13 7.0(5) . .
C7 C8 C9 C10 -0.6(5) . .
C13 C8 C9 C10 179.2(3) . .
C8 C9 C10 C11 -1.7(6) . .
C8 C9 C10 C14 -179.6(4) . .
C9 C10 C11 C12 1.3(6) . .
C14 C10 C11 C12 179.3(4) . .
C10 C11 C12 C7 1.4(5) . .
C10 C11 C12 C15 -173.5(3) . .
C8 C7 C12 C11 -3.9(5) . .
N2 C7 C12 C11 172.7(3) . .
C8 C7 C12 C15 171.2(3) . .
N2 C7 C12 C15 -12.2(4) . .
C9 C10 C14 C18 113.2(4) . .
C11 C10 C14 C18 -64.7(5) . .
C9 C10 C14 C22 -17.5(6) . .
C11 C10 C14 C22 164.6(4) . .
C18 C14 C22 C27 -23.6(6) . .
C10 C14 C22 C27 104.7(5) . .
C18 C14 C22 C23 158.1(4) . .
C10 C14 C22 C23 -73.6(5) . .
C27 C22 C23 C24 -2.1(7) . .
C14 C22 C23 C24 176.3(4) . .
C22 C23 C24 C25 0.8(8) . .
C23 C24 C25 C26 0.3(9) . .
C24 C25 C26 C27 0.0(8) . .
C23 C22 C27 C26 2.3(6) . .
C14 C22 C27 C26 -176.0(4) . .
C25 C26 C27 C22 -1.4(7) . .
C33 C28 C29 C30 0.7(5) . .
C15 C28 C29 C30 177.6(3) . .
C28 C29 C30 C31 -1.8(6) . .
C29 C30 C31 C32 1.8(6) . .
C30 C31 C32 C33 -0.8(7) . .
C29 C28 C33 C32 0.3(5) . .
C15 C28 C33 C32 -176.6(3) . .
C31 C32 C33 C28 -0.2(6) . .
C39 C34 C35 C36 -1.4(6) . .
C15 C34 C35 C36 -178.5(3) . .
C34 C35 C36 C37 1.1(6) . .
C35 C36 C37 C38 -0.8(7) . .
C36 C37 C38 C39 0.8(8) . .
C35 C34 C39 C38 1.3(6) . .
C15 C34 C39 C38 178.3(4) . .
C37 C38 C39 C34 -1.1(8) . .
C11 C12 C15 C34 -29.3(4) . .
C7 C12 C15 C34 155.8(3) . .
C11 C12 C15 C28 100.1(4) . .
C7 C12 C15 C28 -74.8(3) . .
C35 C34 C15 C12 -71.5(4) . .
C39 C34 C15 C12 111.6(4) . .
C35 C34 C15 C28 161.3(3) . .
C39 C34 C15 C28 -15.7(5) . .
C33 C28 C15 C12 139.7(3) . .
C29 C28 C15 C12 -37.1(4) . .
C33 C28 C15 C34 -90.5(4) . .
C29 C28 C15 C34 92.7(4) . .
N1 Ni1 O1 C99 -27.5(3) . .
N2 Ni1 O1 C99 -106.0(3) . .
Cl1 Ni1 O1 C99 100.9(6) . .
Cl2 Ni1 O1 C99 160.5(3) . .
Cl2 Ni1 O1 C99 68.3(2) 3_665 .
C22 C14 C18 C16 83.5(5) . .
C10 C14 C18 C16 -45.8(4) . .
C22 C14 C18 C21 -95.6(4) . .
C10 C14 C18 C21 135.1(3) . .
C21 C18 C16 C17 0.0 . .
C14 C18 C16 C17 -179.1(4) . .
C18 C16 C17 C19 0.0 . .
C16 C17 C19 C20 0.0 . .
C17 C19 C20 C21 0.0 . .
C19 C20 C21 C18 0.0 . .
C16 C18 C21 C20 0.0 . .
C14 C18 C21 C20 179.1(4) . .
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 0.500 0.000 0.500 409.9 16.6
2 0.000 0.500 0.000 409.9 16.4
