#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/11/7011162.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_7011162
loop_
_publ_author_name
'Long, Nicholas J.'
'Parker, David G.'
'Speyer, Paul R.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Synthesis, characterisation and polymerisation of
 vinylbenzene-substituted triazacyclododecanes and their transition
 metal complexes
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2142
_journal_paper_doi               10.1039/b108235n
_journal_year                    2002
_chemical_formula_sum            'C38.75 H61.5 Cl9.5 N6 Ni2 O'
_chemical_formula_weight         1081.63
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.750(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.8284(13)
_cell_length_b                   28.2797(14)
_cell_length_c                   38.356(3)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      10.69
_cell_volume                     20400(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            15672
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         2.31
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.778
_exptl_absorpt_correction_T_max  0.2163
_exptl_absorpt_correction_T_min  0.0936
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       prisms
_exptl_crystal_F_000             8984
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.000015(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         13792
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.108
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_obs          0.0875
_refine_ls_shift/esd_max         -0.060
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1413P)²+84.1615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2692
_refine_ls_wR_factor_obs         0.2239
_reflns_number_observed          10581
_reflns_number_total             15145
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b108235n.txt
_cod_data_source_block           NL9801
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1413P)^2^+84.1615P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1413P)^2^+84.1615P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        20399.6(24)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C38.75 H61.50 Cl9.50 N6 Ni2 O'
_cod_database_code               7011162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.22115(6) 0.48359(4) 0.08801(3) 0.0369(3) Uani 1 d . .
Ni2 Ni 0.22266(6) 0.48044(4) 0.17098(3) 0.0367(3) Uani 1 d . .
O1 O 0.2301(3) 0.5348(2) 0.13047(14) 0.0411(11) Uani 1 d D .
H1A H 0.1895(27) 0.5515(29) 0.1305(25) 0.055(26) Uiso 1 d D .
H1B H 0.2687(50) 0.5524(48) 0.1363(44) 0.133(62) Uiso 1 d D .
Cl1 Cl 0.12486(9) 0.46096(6) 0.12753(4) 0.0382(4) Uani 1 d . .
Cl2 Cl 0.29520(9) 0.43875(7) 0.12990(5) 0.0439(4) Uani 1 d . .
Cl3 Cl 0.37041(11) 0.58057(9) 0.13355(6) 0.0620(6) Uani 1 d . .
Cl4 Cl 0.10973(11) 0.60050(8) 0.12961(6) 0.0551(5) Uani 1 d . .
N1 N 0.2119(3) 0.4274(2) 0.0517(2) 0.0385(13) Uani 1 d . .
C2 C 0.1796(4) 0.4449(3) 0.0179(2) 0.044(2) Uani 1 d . .
H2A H 0.1799(4) 0.4186(3) 0.0009(2) 0.053 Uiso 1 calc R .
H2B H 0.2109(4) 0.4700(3) 0.0092(2) 0.053 Uiso 1 calc R .
C3 C 0.1039(4) 0.4647(3) 0.0178(2) 0.042(2) Uani 1 d . .
H3A H 0.0942(4) 0.4811(3) -0.0048(2) 0.051 Uiso 1 calc R .
H3B H 0.0707(4) 0.4376(3) 0.0184(2) 0.051 Uiso 1 calc R .
C4 C 0.0859(4) 0.4984(3) 0.0466(2) 0.043(2) Uani 1 d . .
H4A H 0.0488(4) 0.5205(3) 0.0375(2) 0.051 Uiso 1 calc R .
H4B H 0.0655(4) 0.4800(3) 0.0657(2) 0.051 Uiso 1 calc R .
N5 N 0.1463(3) 0.5260(2) 0.0612(2) 0.0429(14) Uani 1 d . .
C6 C 0.1692(5) 0.5618(3) 0.0359(2) 0.054(2) Uani 1 d . .
H6A H 0.1326(5) 0.5869(3) 0.0335(2) 0.064 Uiso 1 calc R .
H6B H 0.1730(5) 0.5467(3) 0.0128(2) 0.064 Uiso 1 calc R .
C7 C 0.2403(5) 0.5842(3) 0.0470(2) 0.055(2) Uani 1 d . .
H7A H 0.2463(5) 0.6137(3) 0.0336(2) 0.066 Uiso 1 calc R .
H7B H 0.2403(5) 0.5925(3) 0.0720(2) 0.066 Uiso 1 calc R .
C8 C 0.3027(5) 0.5515(3) 0.0410(2) 0.054(2) Uani 1 d . .
H8A H 0.2961(5) 0.5370(3) 0.0175(2) 0.065 Uiso 1 calc R .
H8B H 0.3469(5) 0.5705(3) 0.0413(2) 0.065 Uiso 1 calc R .
N9 N 0.3110(4) 0.5136(3) 0.0672(2) 0.049(2) Uani 1 d . .
C10 C 0.3660(4) 0.4788(3) 0.0573(2) 0.051(2) Uani 1 d . .
H10A H 0.3844(4) 0.4622(3) 0.0786(2) 0.061 Uiso 1 calc R .
H10B H 0.4062(4) 0.4960(3) 0.0476(2) 0.061 Uiso 1 calc R .
C11 C 0.3388(5) 0.4424(4) 0.0310(2) 0.056(2) Uani 1 d . .
H11A H 0.3797(5) 0.4240(4) 0.0230(2) 0.068 Uiso 1 calc R .
H11B H 0.3172(5) 0.4592(4) 0.0104(2) 0.068 Uiso 1 calc R .
C12 C 0.2838(5) 0.4079(3) 0.0446(2) 0.049(2) Uani 1 d . .
H12A H 0.2773(5) 0.3819(3) 0.0274(2) 0.059 Uiso 1 calc R .
H12B H 0.3040(5) 0.3937(3) 0.0665(2) 0.059 Uiso 1 calc R .
C13 C 0.1688(4) 0.3895(3) 0.0671(2) 0.045(2) Uani 1 d . .
H13A H 0.1209(4) 0.4026(3) 0.0705(2) 0.053 Uiso 1 calc R .
H13B H 0.1904(4) 0.3824(3) 0.0906(2) 0.053 Uiso 1 calc R .
C14 C 0.1591(4) 0.3427(3) 0.0477(2) 0.044(2) Uani 1 d . .
C15 C 0.2081(5) 0.3067(3) 0.0514(2) 0.053(2) Uani 1 d . .
H15A H 0.2505(5) 0.3120(3) 0.0653(2) 0.064 Uiso 1 calc R .
C16 C 0.1979(5) 0.2633(3) 0.0356(2) 0.054(2) Uani 1 d . .
H16A H 0.2332(5) 0.2395(3) 0.0389(2) 0.065 Uiso 1 calc R .
C17 C 0.1371(5) 0.2539(3) 0.0151(2) 0.053(2) Uani 1 d . .
C18 C 0.0844(6) 0.2895(3) 0.0120(2) 0.060(2) Uani 1 d . .
H18A H 0.0409(6) 0.2838(3) -0.0008(2) 0.071 Uiso 1 calc R .
C19 C 0.0972(5) 0.3333(3) 0.0281(2) 0.051(2) Uani 1 d . .
H19A H 0.0622(5) 0.3575(3) 0.0253(2) 0.061 Uiso 1 calc R .
C20 C 0.1285(7) 0.2071(4) -0.0022(3) 0.070(3) Uani 1 d . .
H20A H 0.1629(7) 0.1835(4) 0.0037(3) 0.084 Uiso 1 calc R .
C21 C 0.0770(9) 0.1958(5) -0.0250(5) 0.113(5) Uani 1 d . .
H21A H 0.0415(9) 0.2184(5) -0.0316(5) 0.135 Uiso 1 calc R .
H21B H 0.0752(9) 0.1650(5) -0.0350(5) 0.135 Uiso 1 calc R .
N22 N 0.2170(3) 0.4221(2) 0.2054(2) 0.0407(14) Uani 1 d . .
C23 C 0.1869(4) 0.4379(3) 0.2390(2) 0.045(2) Uani 1 d . .
H23A H 0.2176(4) 0.4634(3) 0.2490(2) 0.054 Uiso 1 calc R .
H23B H 0.1899(4) 0.4110(3) 0.2556(2) 0.054 Uiso 1 calc R .
C24 C 0.1101(4) 0.4559(3) 0.2371(2) 0.047(2) Uani 1 d . .
H24A H 0.0783(4) 0.4281(3) 0.2344(2) 0.056 Uiso 1 calc R .
H24B H 0.1007(4) 0.4707(3) 0.2598(2) 0.056 Uiso 1 calc R .
C25 C 0.0887(4) 0.4911(3) 0.2085(2) 0.046(2) Uani 1 d . .
H25A H 0.0676(4) 0.4734(3) 0.1883(2) 0.055 Uiso 1 calc R .
H25B H 0.0514(4) 0.5121(3) 0.2172(2) 0.055 Uiso 1 calc R .
N26 N 0.1474(3) 0.5207(2) 0.1964(2) 0.0416(14) Uani 1 d . .
C27 C 0.1699(5) 0.5563(3) 0.2225(2) 0.051(2) Uani 1 d . .
H27A H 0.1721(5) 0.5412(3) 0.2458(2) 0.061 Uiso 1 calc R .
H27B H 0.1332(5) 0.5814(3) 0.2228(2) 0.061 Uiso 1 calc R .
C28 C 0.2413(5) 0.5792(3) 0.2167(2) 0.057(2) Uani 1 d . .
H28A H 0.2415(5) 0.5904(3) 0.1922(2) 0.068 Uiso 1 calc R .
H28B H 0.2468(5) 0.6073(3) 0.2320(2) 0.068 Uiso 1 calc R .
C29 C 0.3044(5) 0.5470(3) 0.2235(2) 0.055(2) Uani 1 d . .
H29A H 0.3481(5) 0.5665(3) 0.2257(2) 0.067 Uiso 1 calc R .
H29B H 0.2990(5) 0.5307(3) 0.2461(2) 0.067 Uiso 1 calc R .
N30 N 0.3132(3) 0.5106(2) 0.1958(2) 0.0446(14) Uani 1 d . .
C31 C 0.3689(4) 0.4761(4) 0.2061(2) 0.057(2) Uani 1 d . .
H31A H 0.4095(4) 0.4931(4) 0.2177(2) 0.068 Uiso 1 calc R .
H31B H 0.3861(4) 0.4609(4) 0.1849(2) 0.068 Uiso 1 calc R .
C32 C 0.3438(5) 0.4381(3) 0.2306(2) 0.055(2) Uani 1 d . .
H32A H 0.3226(5) 0.4536(3) 0.2508(2) 0.066 Uiso 1 calc R .
H32B H 0.3856(5) 0.4198(3) 0.2395(2) 0.066 Uiso 1 calc R .
C33 C 0.2891(5) 0.4038(3) 0.2138(2) 0.051(2) Uani 1 d . .
H33A H 0.3084(5) 0.3917(3) 0.1919(2) 0.062 Uiso 1 calc R .
H33B H 0.2848(5) 0.3765(3) 0.2297(2) 0.062 Uiso 1 calc R .
C34 C 0.1739(4) 0.3833(3) 0.1885(2) 0.045(2) Uani 1 d . .
H34A H 0.1922(4) 0.3776(3) 0.1651(2) 0.054 Uiso 1 calc R .
H34B H 0.1244(4) 0.3947(3) 0.1850(2) 0.054 Uiso 1 calc R .
C35 C 0.1723(4) 0.3369(3) 0.2072(2) 0.046(2) Uani 1 d . .
C36 C 0.2221(5) 0.3016(3) 0.2004(2) 0.052(2) Uani 1 d . .
H36A H 0.2568(5) 0.3073(3) 0.1838(2) 0.062 Uiso 1 calc R .
C37 C 0.2217(5) 0.2586(3) 0.2175(2) 0.055(2) Uani 1 d . .
H37A H 0.2576(5) 0.2360(3) 0.2132(2) 0.067 Uiso 1 calc R .
C38 C 0.1696(5) 0.2477(3) 0.2408(2) 0.050(2) Uani 1 d . .
C39 C 0.1182(5) 0.2814(3) 0.2467(2) 0.057(2) Uani 1 d . .
H39A H 0.0816(5) 0.2743(3) 0.2620(2) 0.068 Uiso 1 calc R .
C40 C 0.1189(5) 0.3263(3) 0.2303(2) 0.054(2) Uani 1 d . .
H40A H 0.0835(5) 0.3491(3) 0.2349(2) 0.065 Uiso 1 calc R .
C41 C 0.1713(5) 0.2015(3) 0.2584(3) 0.058(2) Uani 1 d . .
H41A H 0.1951(5) 0.1766(3) 0.2471(3) 0.069 Uiso 1 calc R .
C42 C 0.1438(7) 0.1909(4) 0.2879(4) 0.090(4) Uani 1 d . .
H42A H 0.1195(7) 0.2144(4) 0.3004(4) 0.108 Uiso 1 calc R .
H42B H 0.1481(7) 0.1597(4) 0.2970(4) 0.108 Uiso 1 calc R .
Ni1' Ni 0.15408(6) 0.11148(4) 0.12830(3) 0.0375(3) Uani 1 d . .
Ni2' Ni 0.32319(6) 0.11558(4) 0.13084(3) 0.0366(3) Uani 1 d . .
O1' O 0.2418(3) 0.0595(2) 0.12545(13) 0.0380(11) Uani 1 d D .
H1'A H 0.2538(44) 0.0382(22) 0.1093(16) 0.042(22) Uiso 1 d D .
H1'B H 0.2495(67) 0.0369(32) 0.1417(24) 0.085(38) Uiso 1 d D .
Cl1' Cl 0.23476(9) 0.15411(7) 0.09168(5) 0.0478(4) Uani 1 d . .
Cl2' Cl 0.23978(9) 0.13657(7) 0.17570(5) 0.0444(4) Uani 1 d . .
Cl3' Cl 0.24761(11) -0.00337(8) 0.18686(5) 0.0539(5) Uani 1 d . .
Cl4' Cl 0.24077(11) 0.00741(8) 0.05760(5) 0.0532(5) Uani 1 d . .
N1' N 0.0795(3) 0.1671(2) 0.1300(2) 0.0399(13) Uani 1 d . .
C2' C 0.0585(4) 0.1830(3) 0.0939(2) 0.049(2) Uani 1 d . .
H2'A H 0.1009(4) 0.1967(3) 0.0835(2) 0.059 Uiso 1 calc R .
H2'B H 0.0232(4) 0.2088(3) 0.0956(2) 0.059 Uiso 1 calc R .
C3' C 0.0269(5) 0.1454(3) 0.0686(2) 0.054(2) Uani 1 d . .
H3'A H -0.0118(5) 0.1286(3) 0.0800(2) 0.065 Uiso 1 calc R .
H3'B H 0.0056(5) 0.1615(3) 0.0477(2) 0.065 Uiso 1 calc R .
C4' C 0.0806(5) 0.1092(3) 0.0569(2) 0.054(2) Uani 1 d . .
H4'A H 0.0587(5) 0.0902(3) 0.0376(2) 0.064 Uiso 1 calc R .
H4'B H 0.1221(5) 0.1259(3) 0.0479(2) 0.064 Uiso 1 calc R .
N5' N 0.1056(3) 0.0768(3) 0.0856(2) 0.0470(15) Uani 1 d . .
C6' C 0.0512(5) 0.0396(3) 0.0916(3) 0.054(2) Uani 1 d . .
H6'A H 0.0463(5) 0.0192(3) 0.0706(3) 0.065 Uiso 1 calc R .
H6'B H 0.0047(5) 0.0550(3) 0.0947(3) 0.065 Uiso 1 calc R .
C7' C 0.0697(5) 0.0091(3) 0.1231(3) 0.057(2) Uani 1 d . .
H7'A H 0.0419(5) -0.0206(3) 0.1213(3) 0.069 Uiso 1 calc R .
H7'B H 0.1207(5) 0.0007(3) 0.1232(3) 0.069 Uiso 1 calc R .
C8' C 0.0549(5) 0.0331(3) 0.1570(2) 0.053(2) Uani 1 d . .
H8'A H 0.0068(5) 0.0473(3) 0.1550(2) 0.063 Uiso 1 calc R .
H8'B H 0.0550(5) 0.0091(3) 0.1758(2) 0.063 Uiso 1 calc R .
N9' N 0.1078(4) 0.0708(2) 0.1669(2) 0.0454(15) Uani 1 d . .
C10' C 0.0829(4) 0.1006(3) 0.1953(2) 0.051(2) Uani 1 d . .
H10C H 0.1232(4) 0.1198(3) 0.2048(2) 0.061 Uiso 1 calc R .
H10D H 0.0675(4) 0.0798(3) 0.2143(2) 0.061 Uiso 1 calc R .
C11' C 0.0212(4) 0.1338(3) 0.1844(2) 0.051(2) Uani 1 d . .
H11C H -0.0236(4) 0.1181(3) 0.1904(2) 0.062 Uiso 1 calc R .
H11D H 0.0260(4) 0.1627(3) 0.1988(2) 0.062 Uiso 1 calc R .
C12' C 0.0135(4) 0.1489(3) 0.1465(2) 0.047(2) Uani 1 d . .
H12C H -0.0047(4) 0.1216(3) 0.1327(2) 0.057 Uiso 1 calc R .
H12D H -0.0232(4) 0.1740(3) 0.1446(2) 0.057 Uiso 1 calc R .
C13' C 0.1107(4) 0.2081(3) 0.1497(2) 0.046(2) Uani 1 d . .
H13C H 0.1577(4) 0.2151(3) 0.1405(2) 0.055 Uiso 1 calc R .
H13D H 0.1189(4) 0.1985(3) 0.1744(2) 0.055 Uiso 1 calc R .
C14' C 0.0668(4) 0.2543(3) 0.1489(2) 0.044(2) Uani 1 d . .
C15' C 0.0122(5) 0.2617(3) 0.1714(3) 0.057(2) Uani 1 d . .
H15B H 0.0001(5) 0.2374(3) 0.1872(3) 0.069 Uiso 1 calc R .
C16' C -0.0248(5) 0.3039(4) 0.1711(3) 0.063(3) Uani 1 d . .
H16B H -0.0642(5) 0.3073(4) 0.1854(3) 0.075 Uiso 1 calc R .
C17' C -0.0058(5) 0.3407(3) 0.1505(2) 0.047(2) Uani 1 d . .
C18' C 0.0491(5) 0.3331(3) 0.1276(3) 0.057(2) Uani 1 d . .
H18B H 0.0618(5) 0.3577(3) 0.1122(3) 0.069 Uiso 1 calc R .
C19' C 0.0842(5) 0.2915(3) 0.1271(2) 0.053(2) Uani 1 d . .
H19B H 0.1215(5) 0.2874(3) 0.1115(2) 0.063 Uiso 1 calc R .
C20' C -0.0397(5) 0.3871(3) 0.1516(3) 0.058(2) Uani 1 d . .
H20B H -0.0233(5) 0.4103(3) 0.1359(3) 0.069 Uiso 1 calc R .
C21' C -0.0915(6) 0.4002(3) 0.1723(3) 0.069(3) Uani 1 d . .
H21C H -0.1098(6) 0.3784(3) 0.1883(3) 0.083 Uiso 1 calc R .
H21D H -0.1100(6) 0.4315(3) 0.1709(3) 0.083 Uiso 1 calc R .
N22' N 0.3921(3) 0.1747(2) 0.1374(2) 0.0453(15) Uani 1 d . .
C23' C 0.4087(5) 0.1945(4) 0.1026(3) 0.064(2) Uani 1 d . .
H23C H 0.4411(5) 0.2218(4) 0.1064(3) 0.077 Uiso 1 calc R .
H23D H 0.3640(5) 0.2067(4) 0.0913(3) 0.077 Uiso 1 calc R .
C24' C 0.4421(4) 0.1608(3) 0.0775(2) 0.053(2) Uani 1 d . .
H24C H 0.4827(4) 0.1448(3) 0.0899(2) 0.063 Uiso 1 calc R .
H24D H 0.4612(4) 0.1794(3) 0.0582(2) 0.063 Uiso 1 calc R .
C25' C 0.3919(4) 0.1231(3) 0.0619(2) 0.049(2) Uani 1 d . .
H25C H 0.3485(4) 0.1388(3) 0.0520(2) 0.058 Uiso 1 calc R .
H25D H 0.4153(4) 0.1073(3) 0.0425(2) 0.058 Uiso 1 calc R .
N26' N 0.3706(3) 0.0865(2) 0.0874(2) 0.0429(14) Uani 1 d . .
C27' C 0.4289(4) 0.0505(3) 0.0930(2) 0.051(2) Uani 1 d . .
H27C H 0.4319(4) 0.0311(3) 0.0716(2) 0.061 Uiso 1 calc R .
H27D H 0.4748(4) 0.0671(3) 0.0969(2) 0.061 Uiso 1 calc R .
C28' C 0.4173(4) 0.0187(3) 0.1231(2) 0.051(2) Uani 1 d . .
H28C H 0.4477(4) -0.0096(3) 0.1210(2) 0.061 Uiso 1 calc R .
H28D H 0.3672(4) 0.0080(3) 0.1218(2) 0.061 Uiso 1 calc R .
C29' C 0.4330(5) 0.0407(3) 0.1586(2) 0.052(2) Uani 1 d . .
H29C H 0.4368(5) 0.0153(3) 0.1763(2) 0.062 Uiso 1 calc R .
H29D H 0.4796(5) 0.0570(3) 0.1585(2) 0.062 Uiso 1 calc R .
N30' N 0.3785(3) 0.0748(2) 0.1686(2) 0.0450(14) Uani 1 d . .
C31' C 0.4025(4) 0.1024(3) 0.1993(2) 0.051(2) Uani 1 d . .
H31C H 0.4222(4) 0.0806(3) 0.2174(2) 0.061 Uiso 1 calc R .
H31D H 0.3609(4) 0.1185(3) 0.2089(2) 0.061 Uiso 1 calc R .
C32' C 0.4583(5) 0.1393(3) 0.1917(2) 0.054(2) Uani 1 d . .
H32C H 0.5056(5) 0.1253(3) 0.1976(2) 0.065 Uiso 1 calc R .
H32D H 0.4523(5) 0.1661(3) 0.2079(2) 0.065 Uiso 1 calc R .
C33' C 0.4598(5) 0.1595(3) 0.1549(2) 0.055(2) Uani 1 d . .
H33C H 0.4923(5) 0.1870(3) 0.1557(2) 0.066 Uiso 1 calc R .
H33D H 0.4811(5) 0.1353(3) 0.1400(2) 0.066 Uiso 1 calc R .
C34' C 0.3574(5) 0.2123(4) 0.1582(3) 0.062(2) Uani 1 d . .
H34C H 0.3521(5) 0.1999(4) 0.1821(3) 0.075 Uiso 1 calc R .
H34D H 0.3090(5) 0.2175(4) 0.1477(3) 0.075 Uiso 1 calc R .
C35' C 0.3938(5) 0.2603(4) 0.1615(3) 0.067(3) Uani 1 d . .
C36' C 0.4409(8) 0.2687(5) 0.1902(3) 0.087(4) Uani 1 d . .
H36B H 0.4499(8) 0.2445(5) 0.2070(3) 0.104 Uiso 1 calc R .
C37' C 0.4742(9) 0.3118(5) 0.1943(4) 0.095(4) Uani 1 d . .
H37B H 0.5043(9) 0.3178(5) 0.2144(4) 0.114 Uiso 1 calc R .
C38' C 0.4637(7) 0.3468(4) 0.1689(3) 0.072(3) Uani 1 d . .
C39' C 0.4194(7) 0.3388(4) 0.1419(4) 0.076(3) Uani 1 d . .
H39B H 0.4121(7) 0.3628(4) 0.1248(4) 0.091 Uiso 1 calc R .
C40' C 0.3830(5) 0.2960(4) 0.1376(3) 0.070(3) Uani 1 d . .
H40B H 0.3506(5) 0.2916(4) 0.1181(3) 0.084 Uiso 1 calc R .
C41' C 0.5048(8) 0.3923(4) 0.1722(4) 0.089(4) Uani 1 d . .
H41B H 0.4910(8) 0.4165(4) 0.1561(4) 0.107 Uiso 1 calc R .
C42' C 0.5536(13) 0.4022(6) 0.1929(6) 0.164(11) Uani 1 d U .
H42C H 0.5701(13) 0.3796(6) 0.2098(6) 0.197 Uiso 1 calc R .
H42D H 0.5753(13) 0.4325(6) 0.1923(6) 0.197 Uiso 1 calc R .
C50 C -0.1456(7) 0.4026(5) 0.0680(3) 0.087(4) Uani 1 d . .
H50A H -0.1361(7) 0.3870(5) 0.0909(3) 0.105 Uiso 1 calc R .
H50B H -0.1757(7) 0.4306(5) 0.0719(3) 0.105 Uiso 1 calc R .
Cl51 Cl -0.0649(2) 0.42178(13) 0.05253(9) 0.0888(8) Uani 1 d . .
Cl52 Cl -0.1924(4) 0.3642(2) 0.04121(13) 0.152(2) Uani 1 d . .
C55 C -0.2893(12) 0.3676(9) 0.1630(6) 0.147(8) Uani 1 d . .
C55A H -0.3420(12) 0.3671(9) 0.1615(6) 0.176 Uiso 1 calc R .
H55B H -0.2737(12) 0.4006(9) 0.1675(6) 0.176 Uiso 1 calc R .
Cl56 Cl -0.2580(3) 0.3313(2) 0.19743(14) 0.146(2) Uani 1 d . .
Cl57 Cl -0.2575(5) 0.3483(4) 0.1244(2) 0.233(4) Uani 1 d U .
C60 C -0.3410(11) 0.2032(8) 0.1819(6) 0.144(8) Uani 1 d . .
H60A H -0.3464(11) 0.1721(8) 0.1702(6) 0.173 Uiso 1 calc R .
H60B H -0.2895(11) 0.2105(8) 0.1840(6) 0.173 Uiso 1 calc R .
Cl61 Cl -0.3720(3) 0.1986(2) 0.2230(2) 0.156(2) Uani 1 d . .
Cl62 Cl -0.3858(4) 0.2489(3) 0.1534(3) 0.230(5) Uani 1 d . .
C65 C 0.7697(43) 0.1969(26) 0.1031(20) 0.214(27) Uani 0.50 d PU .
Cl66 Cl 0.8760(11) 0.2859(8) -0.0424(8) 0.238(11) Uani 0.50 d P .
Cl67 Cl 0.9196(15) 0.2324(10) -0.0880(9) 0.311(14) Uani 0.50 d PU .
C70 C 0.6040(14) 0.4127(11) 0.0497(9) 0.125(10) Uani 0.75 d P 1
Cl71 Cl 0.5469(3) 0.4388(3) 0.01961(14) 0.128(3) Uani 0.70 d P 1
Cl72 Cl 0.5569(5) 0.3853(3) 0.0842(2) 0.151(3) Uani 0.65 d P 1
Cl73 Cl 0.6684(26) 0.3659(17) 0.0383(12) 0.157(13) Uiso 0.15 d P 1
C75 C 0.8811(35) 0.1032(21) -0.0495(16) 0.068(14) Uiso 0.25 d P 2
H75A H 0.8772(35) 0.1195(21) -0.0723(16) 0.081 Uiso 0.25 calc PR 2
H75B H 0.8416(35) 0.0803(21) -0.0479(16) 0.081 Uiso 0.25 calc PR 2
Cl76 Cl 0.8826(16) 0.1415(11) -0.0167(8) 0.166(9) Uiso 0.25 d P 2
Cl77 Cl 0.9599(17) 0.0774(11) -0.0427(8) 0.162(9) Uiso 0.25 d P 2
C80 C 0.8388(16) 0.1989(12) 0.0468(11) 0.095(8) Uani 0.50 d PU .
Cl81 Cl 0.8505(19) 0.2146(13) 0.0600(11) 0.332(13) Uani 0.50 d PU .
Cl82 Cl 0.8392(16) 0.2386(12) 0.1167(8) 0.311(11) Uani 0.50 d PU .
C85 C 0.8543(52) 0.1931(35) 0.0213(30) 0.136(27) Uiso 0.25 d P .
Cl86 Cl 0.8652(32) 0.2088(21) -0.0061(17) 0.290(25) Uiso 0.25 d P .
Cl87 Cl 0.8371(18) 0.1956(12) 0.0963(9) 0.173(10) Uiso 0.25 d P .
C90 C 0.8368(62) 0.2330(42) -0.0489(31) 0.168(37) Uiso 0.25 d P .
Cl91 Cl 0.8595(32) 0.2853(22) -0.0769(17) 0.275(24) Uiso 0.25 d P .
Cl92 Cl 0.8881(14) 0.3059(9) -0.0291(7) 0.131(7) Uiso 0.25 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
_geom_angle_publ_flag
N5 Ni1 N9 96.9(3) . . ?
N5 Ni1 N1 94.3(3) . . ?
N9 Ni1 N1 95.5(3) . . ?
N5 Ni1 O1 90.7(2) . . ?
N9 Ni1 O1 88.9(2) . . ?
N1 Ni1 O1 172.8(2) . . ?
N5 Ni1 Cl2 168.0(2) . . ?
N9 Ni1 Cl2 90.8(2) . . ?
N1 Ni1 Cl2 94.0(2) . . ?
O1 Ni1 Cl2 80.3(2) . . ?
N5 Ni1 Cl1 87.3(2) . . ?
N9 Ni1 Cl1 163.9(2) . . ?
N1 Ni1 Cl1 99.7(2) . . ?
O1 Ni1 Cl1 75.49(14) . . ?
Cl2 Ni1 Cl1 82.84(7) . . ?
N30 Ni2 N26 97.0(3) . . ?
N30 Ni2 N22 95.7(3) . . ?
N26 Ni2 N22 94.5(2) . . ?
N30 Ni2 O1 87.6(2) . . ?
N26 Ni2 O1 90.9(2) . . ?
N22 Ni2 O1 173.3(2) . . ?
N30 Ni2 Cl2 91.2(2) . . ?
N26 Ni2 Cl2 167.4(2) . . ?
N22 Ni2 Cl2 94.2(2) . . ?
O1 Ni2 Cl2 79.87(14) . . ?
N30 Ni2 Cl1 162.9(2) . . ?
N26 Ni2 Cl1 86.4(2) . . ?
N22 Ni2 Cl1 100.8(2) . . ?
O1 Ni2 Cl1 75.58(15) . . ?
Cl2 Ni2 Cl1 83.08(7) . . ?
Ni1 O1 Ni2 93.4(2) . . ?
Ni1 O1 Cl4 112.4(2) . . ?
Ni2 O1 Cl4 112.1(2) . . ?
Ni1 O1 Cl3 111.1(2) . . ?
Ni2 O1 Cl3 111.6(2) . . ?
Cl4 O1 Cl3 114.5(2) . . ?
Ni2 Cl1 Ni1 79.31(6) . . ?
Ni1 Cl2 Ni2 81.59(7) . . ?
C13 N1 C2 112.3(6) . . ?
C13 N1 C12 108.8(6) . . ?
C2 N1 C12 107.5(6) . . ?
C13 N1 Ni1 107.9(4) . . ?
C2 N1 Ni1 109.8(5) . . ?
C12 N1 Ni1 110.4(5) . . ?
N1 C2 C3 117.8(6) . . ?
C4 C3 C2 117.9(6) . . ?
N5 C4 C3 114.8(6) . . ?
C4 N5 C6 111.0(6) . . ?
C4 N5 Ni1 112.0(5) . . ?
C6 N5 Ni1 120.3(5) . . ?
N5 C6 C7 112.5(7) . . ?
C8 C7 C6 112.4(8) . . ?
N9 C8 C7 113.3(7) . . ?
C8 N9 C10 111.0(6) . . ?
C8 N9 Ni1 119.7(5) . . ?
C10 N9 Ni1 114.5(5) . . ?
N9 C10 C11 113.7(7) . . ?
C10 C11 C12 114.7(7) . . ?
N1 C12 C11 117.2(7) . . ?
N1 C13 C14 119.1(6) . . ?
C15 C14 C19 117.2(8) . . ?
C15 C14 C13 121.9(8) . . ?
C19 C14 C13 120.7(7) . . ?
C14 C15 C16 122.4(9) . . ?
C15 C16 C17 121.0(9) . . ?
C16 C17 C18 117.9(8) . . ?
C16 C17 C20 119.7(9) . . ?
C18 C17 C20 122.3(10) . . ?
C19 C18 C17 119.3(9) . . ?
C14 C19 C18 122.1(9) . . ?
C21 C20 C17 125.1(12) . . ?
C33 N22 C34 108.1(6) . . ?
C33 N22 C23 107.4(6) . . ?
C34 N22 C23 111.8(6) . . ?
C33 N22 Ni2 109.7(5) . . ?
C34 N22 Ni2 110.1(5) . . ?
C23 N22 Ni2 109.7(5) . . ?
N22 C23 C24 117.0(7) . . ?
C25 C24 C23 117.9(6) . . ?
N26 C25 C24 114.9(7) . . ?
C27 N26 C25 111.6(6) . . ?
C27 N26 Ni2 120.8(5) . . ?
C25 N26 Ni2 111.7(5) . . ?
N26 C27 C28 114.7(7) . . ?
C29 C28 C27 114.3(8) . . ?
N30 C29 C28 113.8(7) . . ?
C31 N30 C29 111.4(7) . . ?
C31 N30 Ni2 114.0(5) . . ?
C29 N30 Ni2 119.2(5) . . ?
N30 C31 C32 113.4(7) . . ?
C31 C32 C33 114.3(8) . . ?
N22 C33 C32 117.5(7) . . ?
N22 C34 C35 117.3(7) . . ?
C36 C35 C40 118.0(8) . . ?
C36 C35 C34 120.5(7) . . ?
C40 C35 C34 121.5(7) . . ?
C37 C36 C35 121.4(8) . . ?
C36 C37 C38 121.2(8) . . ?
C39 C38 C37 118.1(8) . . ?
C39 C38 C41 122.6(8) . . ?
C37 C38 C41 119.4(8) . . ?
C38 C39 C40 121.6(8) . . ?
C35 C40 C39 119.6(8) . . ?
C42 C41 C38 127.0(9) . . ?
N5' Ni1' N9' 96.7(3) . . ?
N5' Ni1' N1' 96.2(3) . . ?
N9' Ni1' N1' 95.0(2) . . ?
N5' Ni1' O1' 87.1(2) . . ?
N9' Ni1' O1' 90.4(2) . . ?
N1' Ni1' O1' 173.4(2) . . ?
N5' Ni1' Cl1' 92.4(2) . . ?
N9' Ni1' Cl1' 165.9(2) . . ?
N1' Ni1' Cl1' 94.8(2) . . ?
O1' Ni1' Cl1' 79.24(14) . . ?
N5' Ni1' Cl2' 163.4(2) . . ?
N9' Ni1' Cl2' 85.2(2) . . ?
N1' Ni1' Cl2' 100.1(2) . . ?
O1' Ni1' Cl2' 76.44(14) . . ?
Cl1' Ni1' Cl2' 83.05(7) . . ?
N30' Ni2' N26' 96.8(3) . . ?
N30' Ni2' N22' 94.1(3) . . ?
N26' Ni2' N22' 97.0(3) . . ?
N30' Ni2' O1' 89.4(2) . . ?
N26' Ni2' O1' 87.9(2) . . ?
N22' Ni2' O1' 173.6(2) . . ?
N30' Ni2' Cl1' 166.9(2) . . ?
N26' Ni2' Cl1' 89.4(2) . . ?
N22' Ni2' Cl1' 96.7(2) . . ?
O1' Ni2' Cl1' 79.25(14) . . ?
N30' Ni2' Cl2' 87.8(2) . . ?
N26' Ni2' Cl2' 164.2(2) . . ?
N22' Ni2' Cl2' 97.7(2) . . ?
O1' Ni2' Cl2' 77.00(14) . . ?
Cl1' Ni2' Cl2' 83.29(7) . . ?
Ni2' O1' Ni1' 92.0(2) . . ?
Ni2' O1' Cl3' 111.0(2) . . ?
Ni1' O1' Cl3' 111.1(2) . . ?
Ni2' O1' Cl4' 114.3(2) . . ?
Ni1' O1' Cl4' 113.3(2) . . ?
Cl3' O1' Cl4' 113.4(2) . . ?
Ni1' Cl1' Ni2' 81.40(7) . . ?
Ni2' Cl2' Ni1' 80.36(7) . . ?
C13' N1' C2' 108.4(6) . . ?
C13' N1' C12' 111.4(6) . . ?
C2' N1' C12' 107.7(6) . . ?
C13' N1' Ni1' 110.4(4) . . ?
C2' N1' Ni1' 110.1(5) . . ?
C12' N1' Ni1' 108.8(5) . . ?
N1' C2' C3' 117.0(7) . . ?
C4' C3' C2' 114.1(7) . . ?
N5' C4' C3' 112.8(7) . . ?
C4' N5' C6' 110.6(7) . . ?
C4' N5' Ni1' 113.7(5) . . ?
C6' N5' Ni1' 119.3(6) . . ?
N5' C6' C7' 113.1(7) . . ?
C8' C7' C6' 112.8(8) . . ?
N9' C8' C7' 113.2(7) . . ?
C10' N9' C8' 111.3(6) . . ?
C10' N9' Ni1' 111.6(5) . . ?
C8' N9' Ni1' 120.3(5) . . ?
N9' C10' C11' 114.2(7) . . ?
C12' C11' C10' 118.2(6) . . ?
N1' C12' C11' 117.0(7) . . ?
N1' C13' C14' 116.8(7) . . ?
C15' C14' C19' 117.5(7) . . ?
C15' C14' C13' 121.7(7) . . ?
C19' C14' C13' 120.6(7) . . ?
C16' C15' C14' 120.8(8) . . ?
C17' C16' C15' 121.2(8) . . ?
C16' C17' C18' 117.9(8) . . ?
C16' C17' C20' 122.9(8) . . ?
C18' C17' C20' 119.2(8) . . ?
C19' C18' C17' 121.0(8) . . ?
C18' C19' C14' 121.4(7) . . ?
C21' C20' C17' 126.7(8) . . ?
C33' N22' C23' 107.7(6) . . ?
C33' N22' C34' 110.7(7) . . ?
C23' N22' C34' 109.0(7) . . ?
C33' N22' Ni2' 109.4(5) . . ?
C23' N22' Ni2' 109.9(6) . . ?
C34' N22' Ni2' 110.1(5) . . ?
N22' C23' C24' 116.3(8) . . ?
C23' C24' C25' 114.9(7) . . ?
N26' C25' C24' 114.2(7) . . ?
C25' N26' C27' 110.2(6) . . ?
C25' N26' Ni2' 112.7(5) . . ?
C27' N26' Ni2' 119.2(5) . . ?
C28' C27' N26' 112.7(6) . . ?
C27' C28' C29' 114.9(7) . . ?
N30' C29' C28' 113.2(7) . . ?
C31' N30' C29' 111.4(7) . . ?
C31' N30' Ni2' 112.8(5) . . ?
C29' N30' Ni2' 120.8(5) . . ?
N30' C31' C32' 113.7(7) . . ?
C31' C32' C33' 118.5(7) . . ?
N22' C33' C32' 118.5(7) . . ?
N22' C34' C35' 118.1(7) . . ?
C40' C35' C36' 117.9(10) . . ?
C40' C35' C34' 123.2(11) . . ?
C36' C35' C34' 118.9(11) . . ?
C37' C36' C35' 120.5(12) . . ?
C36' C37' C38' 120.1(13) . . ?
C39' C38' C37' 119.3(11) . . ?
C39' C38' C41' 121.2(12) . . ?
C37' C38' C41' 119.5(12) . . ?
C38' C39' C40' 122.1(12) . . ?
C35' C40' C39' 120.1(11) . . ?
C42' C41' C38' 128.4(14) . . ?
Cl52 C50 Cl51 115.2(8) . . ?
Cl57 C55 Cl56 110.2(15) . . ?
Cl61 C60 Cl62 115.2(12) . . ?
Cl87 C65 Cl82 52.0(33) . . ?
Cl92 Cl66 Cl91 134.0(53) . . ?
Cl92 Cl66 C90 147.5(59) . . ?
Cl91 Cl66 C90 76.4(46) . . ?
Cl92 Cl66 Cl67 143.0(33) . . ?
Cl91 Cl66 Cl67 50.8(29) . . ?
C90 Cl66 Cl67 60.8(40) . . ?
Cl91 Cl67 C90 53.7(34) . . ?
Cl91 Cl67 Cl66 32.5(18) . . ?
C90 Cl67 Cl66 41.5(31) . . ?
Cl71 C70 Cl72 111.5(15) . . ?
Cl71 C70 Cl73 123.0(24) . . ?
Cl72 C70 Cl73 102.3(22) . . ?
Cl76 C75 Cl77 100.6(38) . . ?
C75 Cl76 Cl86 141.9(34) . . ?
C75 Cl76 C85 164.2(39) . . ?
Cl86 Cl76 C85 32.6(28) . . ?
Cl81 C80 C85 132.9(85) . . ?
Cl81 C80 Cl87 48.0(53) . . ?
C85 C80 Cl87 160.6(64) . . ?
Cl81 C80 Cl86 121.6(61) . . ?
C85 C80 Cl86 16.8(62) . . ?
Cl87 C80 Cl86 166.6(24) . . ?
C80 Cl81 Cl87 112.0(66) . . ?
C80 Cl81 C85 28.5(56) . . ?
Cl87 Cl81 C85 136.5(49) . . ?
C80 Cl81 Cl82 146.1(65) . . ?
Cl87 Cl81 Cl82 38.1(17) . . ?
C85 Cl81 Cl82 174.3(47) . . ?
Cl87 Cl82 C65 45.5(26) . . ?
Cl87 Cl82 Cl81 40.6(18) . . ?
C65 Cl82 Cl81 68.6(27) . . ?
C80 C85 Cl86 148.2(100) . . ?
C80 C85 Cl81 18.6(35) . . ?
Cl86 C85 Cl81 134.8(91) . . ?
C80 C85 Cl76 146.1(84) . . ?
Cl86 C85 Cl76 65.6(63) . . ?
Cl81 C85 Cl76 155.0(65) . . ?
C85 Cl86 C90 152.9(83) . . ?
C85 Cl86 Cl76 81.8(67) . . ?
C90 Cl86 Cl76 102.7(48) . . ?
C85 Cl86 C80 15.0(56) . . ?
C90 Cl86 C80 146.1(50) . . ?
Cl76 Cl86 C80 96.8(30) . . ?
C65 Cl87 Cl82 82.5(40) . . ?
C65 Cl87 Cl81 112.1(45) . . ?
Cl82 Cl87 Cl81 101.3(29) . . ?
C65 Cl87 C80 105.1(42) . . ?
Cl82 Cl87 C80 119.8(27) . . ?
Cl81 Cl87 C80 19.9(18) . . ?
Cl66 C90 Cl86 95.4(62) . . ?
Cl66 C90 Cl91 43.7(35) . . ?
Cl86 C90 Cl91 137.5(75) . . ?
Cl66 C90 Cl67 77.7(47) . . ?
Cl86 C90 Cl67 114.8(60) . . ?
Cl91 C90 Cl67 55.5(37) . . ?
Cl66 Cl91 C90 59.9(43) . . ?
Cl66 Cl91 Cl67 96.7(38) . . ?
C90 Cl91 Cl67 70.8(42) . . ?
Cl66 Cl91 Cl92 16.7(19) . . ?
C90 Cl91 Cl92 76.2(44) . . ?
Cl67 Cl91 Cl92 107.2(32) . . ?
Cl66 Cl92 Cl91 29.3(35) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N5 2.084(7) . ?
Ni1 N9 2.085(6) . ?
Ni1 N1 2.116(6) . ?
Ni1 O1 2.179(5) . ?
Ni1 Cl2 2.433(2) . ?
Ni1 Cl1 2.502(2) . ?
Ni2 N30 2.094(6) . ?
Ni2 N26 2.095(6) . ?
Ni2 N22 2.119(7) . ?
Ni2 O1 2.194(6) . ?
Ni2 Cl2 2.438(2) . ?
Ni2 Cl1 2.485(2) . ?
O1 Cl4 2.931(5) . ?
O1 Cl3 2.939(6) . ?
N1 C13 1.484(10) . ?
N1 C2 1.489(10) . ?
N1 C12 1.498(10) . ?
C2 C3 1.532(11) . ?
C3 C4 1.510(11) . ?
C4 N5 1.468(10) . ?
N5 C6 1.481(10) . ?
C6 C7 1.522(13) . ?
C7 C8 1.521(13) . ?
C8 N9 1.474(12) . ?
N9 C10 1.491(11) . ?
C10 C11 1.514(13) . ?
C11 C12 1.533(12) . ?
C13 C14 1.525(11) . ?
C14 C15 1.376(12) . ?
C14 C19 1.383(13) . ?
C15 C16 1.378(13) . ?
C16 C17 1.383(14) . ?
C17 C18 1.415(14) . ?
C17 C20 1.486(13) . ?
C18 C19 1.399(13) . ?
C20 C21 1.31(2) . ?
N22 C33 1.474(11) . ?
N22 C34 1.495(10) . ?
N22 C23 1.500(9) . ?
C23 C24 1.531(11) . ?
C24 C25 1.523(11) . ?
C25 N26 1.480(10) . ?
N26 C27 1.469(10) . ?
C27 C28 1.519(13) . ?
C28 C29 1.510(14) . ?
C29 N30 1.496(11) . ?
N30 C31 1.472(11) . ?
C31 C32 1.517(13) . ?
C32 C33 1.535(13) . ?
C34 C35 1.496(12) . ?
C35 C36 1.403(12) . ?
C35 C40 1.404(12) . ?
C36 C37 1.379(13) . ?
C37 C38 1.395(12) . ?
C38 C39 1.384(13) . ?
C38 C41 1.472(13) . ?
C39 C40 1.417(13) . ?
C41 C42 1.30(2) . ?
Ni1' N5' 2.082(7) . ?
Ni1' N9' 2.098(6) . ?
Ni1' N1' 2.111(6) . ?
Ni1' O1' 2.218(5) . ?
Ni1' Cl1' 2.437(2) . ?
Ni1' Cl2' 2.476(2) . ?
Ni2' N30' 2.089(7) . ?
Ni2' N26' 2.097(6) . ?
Ni2' N22' 2.125(7) . ?
Ni2' O1' 2.209(5) . ?
Ni2' Cl1' 2.444(2) . ?
Ni2' Cl2' 2.457(2) . ?
O1' Cl3' 2.949(5) . ?
O1' Cl4' 2.990(5) . ?
N1' C13' 1.490(10) . ?
N1' C2' 1.493(10) . ?
N1' C12' 1.512(9) . ?
C2' C3' 1.541(13) . ?
C3' C4' 1.521(12) . ?
C4' N5' 1.490(11) . ?
N5' C6' 1.492(11) . ?
C6' C7' 1.514(14) . ?
C7' C8' 1.503(13) . ?
C8' N9' 1.498(11) . ?
N9' C10' 1.471(11) . ?
C10' C11' 1.537(12) . ?
C11' C12' 1.514(12) . ?
C13' C14' 1.546(11) . ?
C14' C15' 1.389(12) . ?
C14' C19' 1.393(12) . ?
C15' C16' 1.382(13) . ?
C16' C17' 1.363(13) . ?
C17' C18' 1.407(12) . ?
C17' C20' 1.460(13) . ?
C18' C19' 1.351(13) . ?
C20' C21' 1.341(13) . ?
N22' C33' 1.476(12) . ?
N22' C23' 1.496(12) . ?
N22' C34' 1.498(11) . ?
C23' C24' 1.511(13) . ?
C24' C25' 1.527(13) . ?
C25' N26' 1.491(10) . ?
N26' C27' 1.504(11) . ?
C27' C28' 1.491(13) . ?
C28' C29' 1.512(13) . ?
C29' N30' 1.474(11) . ?
N30' C31' 1.467(11) . ?
C31' C32' 1.520(12) . ?
C32' C33' 1.523(13) . ?
C34' C35' 1.521(14) . ?
C35' C40' 1.37(2) . ?
C35' C36' 1.40(2) . ?
C36' C37' 1.38(2) . ?
C37' C38' 1.39(2) . ?
C38' C39' 1.32(2) . ?
C38' C41' 1.50(2) . ?
C39' C40' 1.40(2) . ?
C41' C42' 1.22(2) . ?
C50 Cl52 1.710(14) . ?
C50 Cl51 1.744(13) . ?
C55 Cl57 1.71(2) . ?
C55 Cl56 1.75(2) . ?
C60 Cl61 1.71(2) . ?
C60 Cl62 1.87(2) . ?
C65 Cl87 1.31(8) . ?
C65 Cl82 1.82(8) . ?
Cl66 Cl92 0.79(3) . ?
Cl66 Cl91 1.34(6) . ?
Cl66 C90 1.68(12) . ?
Cl66 Cl67 2.48(4) . ?
Cl67 Cl91 1.93(6) . ?
Cl67 C90 2.22(12) . ?
C70 Cl71 1.71(3) . ?
C70 Cl72 1.80(3) . ?
C70 Cl73 1.86(5) . ?
C75 Cl76 1.66(7) . ?
C75 Cl77 1.66(7) . ?
Cl76 Cl86 1.98(6) . ?
Cl76 C85 2.15(11) . ?
C80 Cl81 0.70(5) . ?
C80 C85 1.05(11) . ?
C80 Cl87 1.90(6) . ?
C80 Cl86 2.13(7) . ?
Cl81 Cl87 1.53(4) . ?
Cl81 C85 1.61(11) . ?
Cl81 Cl82 2.30(5) . ?
Cl82 Cl87 1.45(4) . ?
C85 Cl86 1.17(10) . ?
Cl86 C90 1.83(12) . ?
C90 Cl91 1.89(12) . ?
Cl91 Cl92 1.98(7) . ?
