#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007056.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_7007056
loop_
_publ_author_name
'Chien, Chih-Hsien'
'Chang, Jung-Che'
'Yeh, Chen-Yu'
'Lee, Gene-Hsiang'
'Fang, Jim-Min'
'Song, You'
'Peng, Shie-Ming'
_publ_section_title
;
 Weak antiferromagnetic coupling for novel linear hexanuclear
 nickel(II) string complexes (Ni6 12+) and partial metal-metal bonds in
 their one-electron reduction products (Ni6 11+).
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3249
_journal_page_last               3256
_journal_paper_doi               10.1039/b516749c
_journal_year                    2006
_chemical_formula_sum            'C132 H104 B2 Cl4 N30 Ni6 S2'
_chemical_formula_weight         2690.25
_chemical_name_common            (Ni6(bpyany)4(NCS)2)(BPh4)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0967(2)
_cell_length_b                   18.7432(2)
_cell_length_c                   29.3512(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.39
_cell_volume                     12156.18(19)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            67142
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.761
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.314
_refine_ls_extinction_coef       0.0054(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         10695
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1141P)²+38.6583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2479
_reflns_number_gt                7578
_reflns_number_total             10695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516749c.txt
_cod_data_source_block           ic9185(compd_1b)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7007056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.28373(4) 0.17997(4) -0.01432(3) 0.0350(3) Uani 1 1 d . . .
Ni2 Ni 0.37271(3) 0.10689(4) -0.00818(3) 0.0295(3) Uani 1 1 d . . .
Ni3 Ni 0.45783(3) 0.03551(4) -0.00268(3) 0.0259(2) Uani 1 1 d . . .
S1 S 0.10956(11) 0.30007(14) -0.06304(9) 0.0757(8) Uani 1 1 d . A .
N13 N 0.2087(3) 0.2411(3) -0.0200(2) 0.0420(14) Uani 1 1 d . A .
C9 C 0.5999(3) 0.1530(3) -0.0584(2) 0.0342(15) Uani 1 1 d . . .
C10 C 0.5656(3) 0.1009(3) -0.0371(2) 0.0313(14) Uani 1 1 d . A .
C27 C 0.4674(3) -0.0780(4) -0.1247(2) 0.0364(15) Uani 1 1 d . . .
C28 C 0.4785(3) -0.0511(3) -0.0813(2) 0.0290(13) Uani 1 1 d . A .
C37 C 0.1679(4) 0.2652(4) -0.0372(3) 0.0512(19) Uani 1 1 d . . .
N1 N 0.3442(8) 0.2578(9) 0.0091(6) 0.037(5) Uiso 0.50 1 d P A 1
N2 N 0.4276(5) 0.1870(6) -0.0076(4) 0.037(3) Uiso 0.50 1 d P A 1
N3 N 0.5093(5) 0.1133(5) -0.0196(4) 0.026(3) Uiso 0.50 1 d P A 1
N4 N 0.5895(5) 0.0343(6) -0.0292(4) 0.021(3) Uiso 0.50 1 d P . 2
N5 N 0.6643(5) -0.0514(5) -0.0385(3) 0.031(2) Uiso 0.50 1 d P . 2
N6 N 0.7375(7) -0.1377(9) -0.0479(5) 0.036(5) Uiso 0.50 1 d P . 2
N7 N 0.2449(7) 0.0857(7) -0.0460(5) 0.032(4) Uiso 0.50 1 d P A 2
N8 N 0.3402(5) 0.0419(5) -0.0536(3) 0.031(2) Uiso 0.50 1 d P A 2
N9 N 0.4355(6) -0.0113(7) -0.0593(4) 0.028(3) Uiso 0.50 1 d P A 2
N10 N 0.5292(6) -0.0635(7) -0.0607(4) 0.028(3) Uiso 0.50 1 d P . 1
N11 N 0.6268(5) -0.1115(5) -0.0580(3) 0.032(2) Uiso 0.50 1 d P . 1
N12 N 0.7286(7) -0.1476(8) -0.0551(5) 0.033(5) Uiso 0.50 1 d P . 1
N1' N 0.3186(8) 0.2078(9) -0.0749(6) 0.029(5) Uiso 0.50 1 d P A 2
N2' N 0.4110(4) 0.1575(5) -0.0568(3) 0.028(2) Uiso 0.50 1 d P A 2
N3' N 0.5014(5) 0.1048(5) -0.0368(4) 0.023(2) Uiso 0.50 1 d P A 2
N4' N 0.5890(6) 0.0428(7) -0.0173(5) 0.029(4) Uiso 0.50 1 d P . 1
N5' N 0.6724(5) -0.0222(5) 0.0062(3) 0.030(2) Uiso 0.50 1 d P . 1
N6' N 0.7559(6) -0.0855(7) 0.0333(5) 0.025(4) Uiso 0.50 1 d P . 1
N7' N 0.3210(8) 0.1999(9) -0.0829(6) 0.032(6) Uiso 0.50 1 d P A 1
N8' N 0.3815(5) 0.0998(5) -0.0716(3) 0.031(2) Uiso 0.50 1 d P A 1
N9' N 0.4499(5) 0.0073(6) -0.0628(4) 0.023(3) Uiso 0.50 1 d P A 1
N10' N 0.5237(5) -0.0811(6) -0.0516(4) 0.023(3) Uiso 0.50 1 d P . 2
N11' N 0.5938(5) -0.1684(5) -0.0352(4) 0.035(2) Uiso 0.50 1 d P . 2
N12' N 0.6621(7) -0.2570(9) -0.0187(6) 0.032(5) Uiso 0.50 1 d P . 2
C1 C 0.3224(8) 0.3197(9) 0.0315(6) 0.040(5) Uiso 0.50 1 d P A 1
H1A H 0.2799 0.3272 0.0322 0.048 Uiso 0.50 1 calc PR A 1
C2 C 0.3588(8) 0.3694(9) 0.0521(6) 0.045(4) Uiso 0.50 1 d P A 1
H2A H 0.3416 0.4080 0.0686 0.054 Uiso 0.50 1 calc PR A 1
C3 C 0.4176(14) 0.3629(17) 0.0488(9) 0.061(10) Uiso 0.50 1 d P A 1
H3A H 0.4430 0.4021 0.0560 0.073 Uiso 0.50 1 calc PR A 1
C4 C 0.4434(7) 0.2970(7) 0.0344(5) 0.040(3) Uiso 0.50 1 d P A 1
H4A H 0.4847 0.2859 0.0401 0.048 Uiso 0.50 1 calc PR A 1
C5 C 0.4058(6) 0.2500(7) 0.0117(5) 0.035(3) Uiso 0.50 1 d P A 1
C6 C 0.4855(6) 0.1793(7) -0.0239(4) 0.033(3) Uiso 0.50 1 d P A 1
C7 C 0.5172(6) 0.2358(7) -0.0454(4) 0.031(3) Uiso 0.50 1 d P A 1
H7A H 0.4993 0.2816 -0.0485 0.038 Uiso 0.50 1 calc PR A 1
C8 C 0.5737(6) 0.2226(7) -0.0613(5) 0.030(3) Uiso 0.50 1 d P A 1
H8A H 0.5963 0.2603 -0.0746 0.036 Uiso 0.50 1 calc PR A 1
C11 C 0.6600(7) 0.1375(8) -0.0724(6) 0.027(4) Uiso 0.50 1 d P A 2
H11A H 0.6842 0.1728 -0.0867 0.033 Uiso 0.50 1 calc PR A 2
C12 C 0.6821(6) 0.0709(7) -0.0647(5) 0.031(3) Uiso 0.50 1 d P A 2
H12A H 0.7227 0.0602 -0.0729 0.037 Uiso 0.50 1 calc PR A 2
C13 C 0.6459(6) 0.0175(6) -0.0449(4) 0.031(3) Uiso 0.50 1 d P A 2
C14 C 0.7060(6) -0.0825(7) -0.0671(4) 0.035(3) Uiso 0.50 1 d P B 2
C15 C 0.7118(6) -0.0648(8) -0.1131(5) 0.035(3) Uiso 0.50 1 d P B 2
H15A H 0.6906 -0.0260 -0.1265 0.042 Uiso 0.50 1 calc PR B 2
C16 C 0.7532(9) -0.1105(10) -0.1396(6) 0.042(5) Uiso 0.50 1 d P B 2
H16A H 0.7530 -0.1084 -0.1719 0.050 Uiso 0.50 1 calc PR B 2
C17 C 0.7903(9) -0.1541(11) -0.1185(6) 0.053(5) Uiso 0.50 1 d P B 2
H17A H 0.8239 -0.1741 -0.1341 0.063 Uiso 0.50 1 calc PR B 2
C18 C 0.7804(9) -0.1701(11) -0.0747(6) 0.036(5) Uiso 0.50 1 d P B 2
H18A H 0.8045 -0.2063 -0.0613 0.044 Uiso 0.50 1 calc PR B 2
C19 C 0.1832(8) 0.0796(9) -0.0455(6) 0.034(5) Uiso 0.50 1 d P A 2
H19A H 0.1594 0.1188 -0.0355 0.040 Uiso 0.50 1 calc PR A 2
C20 C 0.1550(8) 0.0176(8) -0.0591(6) 0.037(4) Uiso 0.50 1 d P A 2
H20A H 0.1123 0.0123 -0.0580 0.045 Uiso 0.50 1 calc PR A 2
C21 C 0.1952(8) -0.0404(10) -0.0757(6) 0.033(5) Uiso 0.50 1 d P A 2
H21A H 0.1786 -0.0816 -0.0899 0.040 Uiso 0.50 1 calc PR A 2
C22 C 0.2522(6) -0.0339(7) -0.0707(5) 0.036(3) Uiso 0.50 1 d P A 2
H22A H 0.2779 -0.0736 -0.0764 0.043 Uiso 0.50 1 calc PR A 2
C23 C 0.2776(6) 0.0316(6) -0.0568(4) 0.030(3) Uiso 0.50 1 d P A 2
C24 C 0.3804(6) 0.0014(7) -0.0786(4) 0.035(3) Uiso 0.50 1 d P A 2
C25 C 0.3678(6) -0.0221(7) -0.1236(5) 0.040(3) Uiso 0.50 1 d P A 2
H25A H 0.3304 -0.0102 -0.1376 0.048 Uiso 0.50 1 calc PR A 2
C26 C 0.4085(7) -0.0607(8) -0.1463(5) 0.038(4) Uiso 0.50 1 d P A 2
H26A H 0.3997 -0.0771 -0.1762 0.046 Uiso 0.50 1 calc PR A 2
C29 C 0.5077(8) -0.1197(10) -0.1458(6) 0.042(5) Uiso 0.50 1 d P A 1
H29A H 0.4984 -0.1403 -0.1745 0.051 Uiso 0.50 1 calc PR A 1
C30 C 0.5645(6) -0.1330(7) -0.1251(5) 0.039(3) Uiso 0.50 1 d P A 1
H30A H 0.5944 -0.1614 -0.1397 0.046 Uiso 0.50 1 calc PR A 1
C31 C 0.5748(6) -0.1023(7) -0.0820(4) 0.035(3) Uiso 0.50 1 d P A 1
C32 C 0.6835(6) -0.1180(7) -0.0800(4) 0.036(3) Uiso 0.50 1 d P C 1
C33 C 0.6956(8) -0.0912(9) -0.1219(6) 0.050(4) Uiso 0.50 1 d P C 1
H33A H 0.6631 -0.0730 -0.1395 0.061 Uiso 0.50 1 calc PR C 1
C34 C 0.7545(9) -0.0892(11) -0.1405(6) 0.043(5) Uiso 0.50 1 d P C 1
H34A H 0.7642 -0.0626 -0.1670 0.052 Uiso 0.50 1 calc PR C 1
C35 C 0.7973(9) -0.1296(11) -0.1166(6) 0.050(5) Uiso 0.50 1 d P C 1
H35A H 0.8351 -0.1418 -0.1301 0.061 Uiso 0.50 1 calc PR C 1
C36 C 0.7830(10) -0.1512(11) -0.0730(7) 0.044(6) Uiso 0.50 1 d P C 1
H36A H 0.8147 -0.1699 -0.0547 0.053 Uiso 0.50 1 calc PR C 1
C1' C 0.2868(8) 0.2450(9) -0.1094(5) 0.040(4) Uiso 0.50 1 d P A 2
H1'A H 0.2474 0.2611 -0.1014 0.048 Uiso 0.50 1 calc PR A 2
C2' C 0.3046(8) 0.2604(9) -0.1510(6) 0.055(4) Uiso 0.50 1 d P A 2
H2'A H 0.2794 0.2874 -0.1708 0.066 Uiso 0.50 1 calc PR A 2
C3' C 0.3584(10) 0.2374(12) -0.1649(8) 0.058(7) Uiso 0.50 1 d P A 2
H3'A H 0.3712 0.2458 -0.1954 0.070 Uiso 0.50 1 calc PR A 2
C4' C 0.3972(8) 0.1997(9) -0.1337(5) 0.037(4) Uiso 0.50 1 d P A 2
H4'A H 0.4353 0.1811 -0.1429 0.044 Uiso 0.50 1 calc PR A 2
C5' C 0.3762(6) 0.1921(8) -0.0897(4) 0.031(3) Uiso 0.50 1 d P A 2
C6' C 0.4725(6) 0.1582(7) -0.0588(4) 0.036(3) Uiso 0.50 1 d P A 2
C7' C 0.5074(6) 0.2146(7) -0.0783(5) 0.039(3) Uiso 0.50 1 d P A 2
H7'A H 0.4873 0.2555 -0.0901 0.047 Uiso 0.50 1 calc PR A 2
C8' C 0.5678(7) 0.2110(8) -0.0802(5) 0.039(3) Uiso 0.50 1 d P A 2
H8'A H 0.5898 0.2468 -0.0960 0.047 Uiso 0.50 1 calc PR A 2
C11' C 0.6618(8) 0.1418(10) -0.0600(7) 0.040(6) Uiso 0.50 1 d P A 1
H11B H 0.6867 0.1749 -0.0758 0.047 Uiso 0.50 1 calc PR A 1
C12' C 0.6874(6) 0.0851(7) -0.0399(5) 0.031(3) Uiso 0.50 1 d P A 1
H12B H 0.7299 0.0781 -0.0416 0.038 Uiso 0.50 1 calc PR A 1
C13' C 0.6503(6) 0.0352(6) -0.0157(4) 0.030(3) Uiso 0.50 1 d P A 1
C14' C 0.7283(6) -0.0218(7) 0.0280(4) 0.032(3) Uiso 0.50 1 d P D 1
C15' C 0.7520(6) 0.0408(7) 0.0474(5) 0.031(3) Uiso 0.50 1 d P D 1
H15B H 0.7286 0.0833 0.0488 0.037 Uiso 0.50 1 calc PR D 1
C16' C 0.8113(9) 0.0390(11) 0.0647(7) 0.040(6) Uiso 0.50 1 d P D 1
H16B H 0.8328 0.0820 0.0703 0.048 Uiso 0.50 1 calc PR D 1
C17' C 0.8379(8) -0.0273(9) 0.0737(6) 0.046(5) Uiso 0.50 1 d P D 1
H17B H 0.8745 -0.0312 0.0906 0.055 Uiso 0.50 1 calc PR D 1
C18' C 0.8090(8) -0.0863(10) 0.0571(6) 0.039(5) Uiso 0.50 1 d P D 1
H18B H 0.8272 -0.1314 0.0626 0.047 Uiso 0.50 1 calc PR D 1
C19' C 0.3039(9) 0.2593(10) -0.1012(6) 0.055(5) Uiso 0.50 1 d P A 1
H19B H 0.2736 0.2874 -0.0869 0.066 Uiso 0.50 1 calc PR A 1
C20' C 0.3298(8) 0.2818(10) -0.1414(6) 0.058(4) Uiso 0.50 1 d P A 1
H20B H 0.3168 0.3244 -0.1559 0.070 Uiso 0.50 1 calc PR A 1
C21' C 0.3767(9) 0.2390(11) -0.1604(7) 0.048(6) Uiso 0.50 1 d P A 1
H21B H 0.3959 0.2532 -0.1879 0.058 Uiso 0.50 1 calc PR A 1
C22' C 0.3943(9) 0.1767(10) -0.1387(6) 0.048(5) Uiso 0.50 1 d P A 1
H22B H 0.4252 0.1469 -0.1508 0.057 Uiso 0.50 1 calc PR A 1
C23' C 0.3642(6) 0.1594(8) -0.0976(4) 0.033(3) Uiso 0.50 1 d P A 1
C24' C 0.4091(6) 0.0430(7) -0.0906(4) 0.033(3) Uiso 0.50 1 d P A 1
C25' C 0.3963(6) 0.0151(7) -0.1341(5) 0.039(3) Uiso 0.50 1 d P A 1
H25B H 0.3665 0.0378 -0.1522 0.047 Uiso 0.50 1 calc PR A 1
C26' C 0.4247(7) -0.0423(8) -0.1507(5) 0.030(3) Uiso 0.50 1 d P A 1
H26B H 0.4155 -0.0586 -0.1806 0.036 Uiso 0.50 1 calc PR A 1
C29' C 0.5061(7) -0.1373(8) -0.1377(5) 0.029(4) Uiso 0.50 1 d P A 2
H29B H 0.5023 -0.1563 -0.1676 0.034 Uiso 0.50 1 calc PR A 2
C30' C 0.5456(6) -0.1655(7) -0.1106(4) 0.032(3) Uiso 0.50 1 d P A 2
H30B H 0.5697 -0.2042 -0.1211 0.039 Uiso 0.50 1 calc PR A 2
C31' C 0.5538(5) -0.1398(6) -0.0652(4) 0.029(3) Uiso 0.50 1 d P A 2
C32' C 0.6100(6) -0.2408(6) -0.0361(5) 0.031(3) Uiso 0.50 1 d P E 2
C33' C 0.5714(7) -0.2934(7) -0.0534(5) 0.037(3) Uiso 0.50 1 d P E 2
H33B H 0.5319 -0.2803 -0.0630 0.045 Uiso 0.50 1 calc PR E 2
C34' C 0.5880(11) -0.3592(12) -0.0565(8) 0.034(6) Uiso 0.50 1 d P E 2
H34B H 0.5637 -0.3939 -0.0715 0.041 Uiso 0.50 1 calc PR E 2
C35' C 0.6483(7) -0.3779(8) -0.0351(6) 0.037(4) Uiso 0.50 1 d P E 2
H35B H 0.6622 -0.4259 -0.0347 0.044 Uiso 0.50 1 calc PR E 2
C36' C 0.6824(7) -0.3247(8) -0.0165(6) 0.031(4) Uiso 0.50 1 d P E 2
H36B H 0.7199 -0.3352 -0.0022 0.037 Uiso 0.50 1 calc PR E 2
B1 B 0.0094(4) 0.0472(5) 0.1832(3) 0.049(2) Uani 1 1 d . . .
C38 C 0.0128(4) 0.0611(4) 0.1280(3) 0.0480(18) Uani 1 1 d . . .
C39 C -0.0338(4) 0.0894(5) 0.1019(3) 0.066(2) Uani 1 1 d . . .
H39A H -0.0704 0.1034 0.1163 0.080 Uiso 1 1 calc R . .
C40 C -0.0278(5) 0.0975(8) 0.0552(3) 0.104(4) Uani 1 1 d . . .
H40A H -0.0611 0.1147 0.0380 0.125 Uiso 1 1 calc R . .
C41 C 0.0265(5) 0.0809(6) 0.0331(3) 0.082(3) Uani 1 1 d . . .
H41A H 0.0305 0.0870 0.0011 0.099 Uiso 1 1 calc R . .
C42 C 0.0725(5) 0.0563(4) 0.0579(3) 0.066(2) Uani 1 1 d . . .
H42A H 0.1102 0.0463 0.0438 0.079 Uiso 1 1 calc R . .
C43 C 0.0653(4) 0.0453(4) 0.1045(3) 0.063(2) Uani 1 1 d . . .
H43A H 0.0984 0.0258 0.1211 0.076 Uiso 1 1 calc R . .
C44 C 0.0653(4) 0.0945(6) 0.2045(3) 0.069(3) Uani 1 1 d . . .
C45 C 0.0679(5) 0.1667(6) 0.1977(4) 0.094(4) Uani 1 1 d . . .
H45A H 0.0371 0.1894 0.1803 0.113 Uiso 1 1 calc R . .
C46 C 0.1164(6) 0.2093(9) 0.2165(6) 0.141(7) Uani 1 1 d . . .
H46A H 0.1166 0.2595 0.2122 0.169 Uiso 1 1 calc R . .
C47 C 0.1622(6) 0.1767(13) 0.2405(6) 0.154(10) Uani 1 1 d . . .
H47A H 0.1938 0.2046 0.2533 0.185 Uiso 1 1 calc R . .
C48 C 0.1624(6) 0.1034(12) 0.2460(4) 0.134(7) Uani 1 1 d . . .
H48A H 0.1949 0.0810 0.2615 0.161 Uiso 1 1 calc R . .
C49 C 0.1144(4) 0.0618(8) 0.2286(3) 0.093(4) Uani 1 1 d . . .
H49A H 0.1146 0.0116 0.2328 0.112 Uiso 1 1 calc R . .
C50 C 0.0123(4) -0.0382(5) 0.1931(3) 0.061(2) Uani 1 1 d . . .
C51 C 0.0167(4) -0.0661(6) 0.2375(3) 0.082(3) Uani 1 1 d . . .
H51A H 0.0212 -0.0341 0.2624 0.098 Uiso 1 1 calc R . .
C52 C 0.0145(6) -0.1399(6) 0.2460(4) 0.101(4) Uani 1 1 d . . .
H52A H 0.0198 -0.1571 0.2762 0.121 Uiso 1 1 calc R . .
C53 C 0.0047(7) -0.1868(6) 0.2115(4) 0.115(5) Uani 1 1 d . . .
H53A H 0.0031 -0.2366 0.2175 0.138 Uiso 1 1 calc R . .
C54 C -0.0028(6) -0.1622(6) 0.1679(4) 0.107(4) Uani 1 1 d . . .
H54A H -0.0101 -0.1949 0.1438 0.128 Uiso 1 1 calc R . .
C55 C 0.0002(5) -0.0899(5) 0.1588(3) 0.075(3) Uani 1 1 d . . .
H55A H -0.0061 -0.0741 0.1284 0.089 Uiso 1 1 calc R . .
C56 C -0.0551(3) 0.0735(4) 0.2050(2) 0.0456(17) Uani 1 1 d . . .
C57 C -0.0602(4) 0.1230(4) 0.2408(3) 0.057(2) Uani 1 1 d . . .
H57A H -0.0241 0.1444 0.2520 0.069 Uiso 1 1 calc R . .
C58 C -0.1150(4) 0.1428(5) 0.2608(3) 0.064(2) Uani 1 1 d . . .
H58A H -0.1153 0.1759 0.2853 0.077 Uiso 1 1 calc R . .
C59 C -0.1679(4) 0.1146(5) 0.2453(3) 0.065(2) Uani 1 1 d . . .
H59A H -0.2055 0.1293 0.2579 0.078 Uiso 1 1 calc R . .
C60 C -0.1659(4) 0.0635(5) 0.2105(3) 0.067(2) Uani 1 1 d . . .
H60A H -0.2022 0.0417 0.2001 0.080 Uiso 1 1 calc R . .
C61 C -0.1108(4) 0.0446(5) 0.1912(3) 0.058(2) Uani 1 1 d . . .
H61A H -0.1108 0.0103 0.1673 0.070 Uiso 1 1 calc R . .
N14 N 0.0453(5) 0.4315(6) 0.1416(3) 0.117(4) Uani 1 1 d D . .
C62 C 0.0790(5) 0.4357(5) 0.1682(3) 0.077(3) Uani 1 1 d D . .
C63 C 0.1248(5) 0.4376(7) 0.2052(4) 0.102(4) Uani 1 1 d D . .
H63A H 0.1628 0.4168 0.1942 0.152 Uiso 1 1 calc R . .
H63B H 0.1100 0.4100 0.2313 0.152 Uiso 1 1 calc R . .
H63C H 0.1318 0.4871 0.2145 0.152 Uiso 1 1 calc R . .
N15 N 0.2582(13) 0.3966(18) 0.3002(10) 0.348(16) Uiso 1 1 d D . .
C64 C 0.2180(10) 0.3812(13) 0.3206(9) 0.218(10) Uiso 1 1 d D . .
C65 C 0.1610(9) 0.3389(10) 0.3290(6) 0.171(7) Uiso 1 1 d D . .
H65A H 0.1695 0.3005 0.3508 0.257 Uiso 1 1 calc R . .
H65B H 0.1468 0.3183 0.3003 0.257 Uiso 1 1 calc R . .
H65C H 0.1298 0.3704 0.3415 0.257 Uiso 1 1 calc R . .
C66 C 0.3240(11) 0.3588(8) 0.1935(6) 0.222(10) Uiso 1 1 d D . .
H66A H 0.3080 0.3560 0.2250 0.267 Uiso 1 1 calc R . .
H66B H 0.3683 0.3666 0.1941 0.267 Uiso 1 1 calc R . .
Cl1 Cl 0.2856(5) 0.4222(6) 0.1599(4) 0.371(6) Uani 1 1 d D . .
Cl2 Cl 0.3029(5) 0.2847(6) 0.1597(4) 0.367(6) Uani 1 1 d D . .
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
N1' Ni1 N13 95.5(5) . . ?
N1' Ni1 N6 168.5(7) . 5_655 ?
N13 Ni1 N6 96.0(5) . 5_655 ?
N1' Ni1 N6' 98.5(6) . 5_655 ?
N13 Ni1 N6' 96.7(4) . 5_655 ?
N6 Ni1 N6' 79.1(6) 5_655 5_655 ?
N1' Ni1 N1 82.2(7) . . ?
N13 Ni1 N1 99.0(5) . . ?
N6 Ni1 N1 97.1(7) 5_655 . ?
N6' Ni1 N1 164.2(6) 5_655 . ?
N1' Ni1 N12' 90.7(7) . 5_655 ?
N13 Ni1 N12' 96.6(5) . 5_655 ?
N6 Ni1 N12' 89.1(6) 5_655 5_655 ?
N6' Ni1 N12' 163.0(6) 5_655 5_655 ?
N1 Ni1 N12' 8.6(7) . 5_655 ?
N1' Ni1 N12 164.8(6) . 5_655 ?
N13 Ni1 N12 97.7(5) . 5_655 ?
N6 Ni1 N12 9.0(7) 5_655 5_655 ?
N6' Ni1 N12 87.7(6) 5_655 5_655 ?
N1 Ni1 N12 88.1(6) . 5_655 ?
N12' Ni1 N12 80.2(6) 5_655 5_655 ?
N1' Ni1 N7 89.0(6) . . ?
N13 Ni1 N7 95.8(4) . . ?
N6 Ni1 N7 88.7(6) 5_655 . ?
N6' Ni1 N7 9.6(5) 5_655 . ?
N1 Ni1 N7 163.4(6) . . ?
N12' Ni1 N7 167.5(6) 5_655 . ?
N12 Ni1 N7 97.3(6) 5_655 . ?
N1' Ni1 N7' 5.4(8) . . ?
N13 Ni1 N7' 97.8(5) . . ?
N6 Ni1 N7' 165.0(6) 5_655 . ?
N6' Ni1 N7' 93.3(6) 5_655 . ?
N1 Ni1 N7' 86.7(7) . . ?
N12' Ni1 N7' 95.3(6) 5_655 . ?
N12 Ni1 N7' 164.3(6) 5_655 . ?
N7 Ni1 N7' 83.9(6) . . ?
N1' Ni1 Ni2 84.3(5) . . ?
N13 Ni1 Ni2 179.54(18) . . ?
N6 Ni1 Ni2 84.2(5) 5_655 . ?
N6' Ni1 Ni2 83.0(4) 5_655 . ?
N1 Ni1 Ni2 81.4(5) . . ?
N12' Ni1 Ni2 83.8(4) 5_655 . ?
N12 Ni1 Ni2 82.6(4) 5_655 . ?
N7 Ni1 Ni2 83.8(4) . . ?
N7' Ni1 Ni2 82.0(5) . . ?
N11' Ni2 N5' 135.3(4) 5_655 5_655 ?
N11' Ni2 N8' 132.7(4) 5_655 . ?
N5' Ni2 N8' 91.5(4) 5_655 . ?
N11' Ni2 N5 90.9(4) 5_655 5_655 ?
N5' Ni2 N5 44.5(4) 5_655 5_655 ?
N8' Ni2 N5 136.0(4) . 5_655 ?
N11' Ni2 N2' 91.6(4) 5_655 . ?
N5' Ni2 N2' 132.7(4) 5_655 . ?
N8' Ni2 N2' 41.3(4) . . ?
N5 Ni2 N2' 176.6(4) 5_655 . ?
N11' Ni2 N2 42.8(4) 5_655 . ?
N5' Ni2 N2 172.8(5) 5_655 . ?
N8' Ni2 N2 89.9(4) . . ?
N5 Ni2 N2 133.5(4) 5_655 . ?
N2' Ni2 N2 48.9(4) . . ?
N11' Ni2 N11 44.8(4) 5_655 5_655 ?
N5' Ni2 N11 90.5(4) 5_655 5_655 ?
N8' Ni2 N11 173.6(4) . 5_655 ?
N5 Ni2 N11 46.2(4) 5_655 5_655 ?
N2' Ni2 N11 136.2(4) . 5_655 ?
N2 Ni2 N11 87.3(4) . 5_655 ?
N11' Ni2 N8 178.4(4) 5_655 . ?
N5' Ni2 N8 45.1(4) 5_655 . ?
N8' Ni2 N8 46.6(4) . . ?
N5 Ni2 N8 89.6(4) 5_655 . ?
N2' Ni2 N8 87.8(4) . . ?
N2 Ni2 N8 136.5(4) . . ?
N11 Ni2 N8 135.7(4) 5_655 . ?
N11' Ni2 Ni3 89.3(3) 5_655 . ?
N5' Ni2 Ni3 86.6(3) 5_655 . ?
N8' Ni2 Ni3 86.8(3) . . ?
N5 Ni2 Ni3 89.0(3) 5_655 . ?
N2' Ni2 Ni3 88.8(3) . . ?
N2 Ni2 Ni3 86.4(3) . . ?
N11 Ni2 Ni3 87.2(3) 5_655 . ?
N8 Ni2 Ni3 89.2(3) . . ?
N11' Ni2 Ni1 91.4(3) 5_655 . ?
N5' Ni2 Ni1 92.8(3) 5_655 . ?
N8' Ni2 Ni1 92.9(3) . . ?
N5 Ni2 Ni1 90.8(3) 5_655 . ?
N2' Ni2 Ni1 91.4(3) . . ?
N2 Ni2 Ni1 94.1(3) . . ?
N11 Ni2 Ni1 93.1(3) 5_655 . ?
N8 Ni2 Ni1 90.2(3) . . ?
Ni3 Ni2 Ni1 179.36(5) . . ?
N9' Ni3 N10' 166.5(6) . 5_655 ?
N9' Ni3 N4' 91.3(6) . 5_655 ?
N10' Ni3 N4' 102.3(6) 5_655 5_655 ?
N9' Ni3 N3' 75.0(5) . . ?
N10' Ni3 N3' 91.5(5) 5_655 . ?
N4' Ni3 N3' 166.2(6) 5_655 . ?
N9' Ni3 N3 91.5(5) . . ?
N10' Ni3 N3 75.0(5) 5_655 . ?
N4' Ni3 N3 176.0(5) 5_655 . ?
N3' Ni3 N3 16.8(4) . . ?
N9' Ni3 N4 102.6(6) . 5_655 ?
N10' Ni3 N4 90.9(6) 5_655 5_655 ?
N4' Ni3 N4 11.5(5) 5_655 5_655 ?
N3' Ni3 N4 176.8(5) . 5_655 ?
N3 Ni3 N4 165.9(5) . 5_655 ?
N9' Ni3 N9 14.4(4) . . ?
N10' Ni3 N9 178.0(5) 5_655 . ?
N4' Ni3 N9 77.0(6) 5_655 . ?
N3' Ni3 N9 89.2(5) . . ?
N3 Ni3 N9 105.8(5) . . ?
N4 Ni3 N9 88.3(5) 5_655 . ?
N9' Ni3 N10 176.9(5) . 5_655 ?
N10' Ni3 N10 13.0(5) 5_655 5_655 ?
N4' Ni3 N10 89.7(6) 5_655 5_655 ?
N3' Ni3 N10 104.1(5) . 5_655 ?
N3 Ni3 N10 87.4(5) . 5_655 ?
N4 Ni3 N10 78.4(6) 5_655 5_655 ?
N9 Ni3 N10 166.7(5) . 5_655 ?
N9' Ni3 Ni3 88.7(3) . 5_655 ?
N10' Ni3 Ni3 91.7(4) 5_655 5_655 ?
N4' Ni3 Ni3 88.5(4) 5_655 5_655 ?
N3' Ni3 Ni3 91.2(3) . 5_655 ?
N3 Ni3 Ni3 88.7(3) . 5_655 ?
N4 Ni3 Ni3 90.8(4) 5_655 5_655 ?
N9 Ni3 Ni3 90.2(3) . 5_655 ?
N10 Ni3 Ni3 88.4(4) 5_655 5_655 ?
N9' Ni3 Ni2 91.3(3) . . ?
N10' Ni3 Ni2 88.4(4) 5_655 . ?
N4' Ni3 Ni2 91.5(4) 5_655 . ?
N3' Ni3 Ni2 88.9(3) . . ?
N3 Ni3 Ni2 91.4(3) . . ?
N4 Ni3 Ni2 89.1(4) 5_655 . ?
N9 Ni3 Ni2 89.7(3) . . ?
N10 Ni3 Ni2 91.7(4) 5_655 . ?
Ni3 Ni3 Ni2 179.88(7) 5_655 . ?
C37 N13 Ni1 156.8(6) . . ?
C11' C9 C10 116.7(9) . . ?
C11' C9 C11 15.2(10) . . ?
C10 C9 C11 119.8(8) . . ?
C11' C9 C8 122.5(10) . . ?
C10 C9 C8 116.6(7) . . ?
C11 C9 C8 123.3(9) . . ?
C11' C9 C8' 125.7(11) . . ?
C10 C9 C8' 117.4(8) . . ?
C11 C9 C8' 119.0(10) . . ?
C8 C9 C8' 24.5(6) . . ?
N4' C10 N3 109.1(9) . . ?
N4' C10 N4 16.2(8) . . ?
N3 C10 N4 116.2(8) . . ?
N4' C10 C9 123.9(8) . . ?
N3 C10 C9 123.2(7) . . ?
N4 C10 C9 120.3(7) . . ?
N4' C10 N3' 115.2(8) . . ?
N3 C10 N3' 23.0(5) . . ?
N4 C10 N3' 115.5(8) . . ?
C9 C10 N3' 120.9(6) . . ?
C29 C27 C26' 118.9(11) . . ?
C29 C27 C28 121.2(10) . . ?
C26' C27 C28 116.6(8) . . ?
C29 C27 C29' 16.1(10) . . ?
C26' C27 C29' 128.8(10) . . ?
C28 C27 C29' 114.4(8) . . ?
C29 C27 C26 121.1(11) . . ?
C26' C27 C26 20.3(7) . . ?
C28 C27 C26 117.7(8) . . ?
C29' C27 C26 124.9(10) . . ?
N10 C28 N9 118.6(8) . . ?
N10 C28 N9' 110.8(8) . . ?
N9 C28 N9' 20.3(6) . . ?
N10 C28 C27 121.0(7) . . ?
N9 C28 C27 120.5(7) . . ?
N9' C28 C27 124.8(7) . . ?
N10 C28 N10' 17.5(7) . . ?
N9 C28 N10' 114.1(8) . . ?
N9' C28 N10' 112.9(8) . . ?
C27 C28 N10' 122.3(7) . . ?
N13 C37 S1 178.9(8) . . ?
C5 N1 C1 113.5(15) . . ?
C5 N1 Ni1 125.3(12) . . ?
C1 N1 Ni1 120.3(12) . . ?
C6 N2 C5 123.5(11) . . ?
C6 N2 Ni2 120.1(9) . . ?
C5 N2 Ni2 116.4(9) . . ?
C6 N3 C10 118.4(10) . . ?
C6 N3 Ni3 119.4(9) . . ?
C10 N3 Ni3 120.6(7) . . ?
C13 N4 C10 120.2(10) . . ?
C13 N4 Ni3 120.3(9) . 5_655 ?
C10 N4 Ni3 119.4(8) . 5_655 ?
C13 N5 C14 121.1(11) . . ?
C13 N5 Ni2 119.2(8) . 5_655 ?
C14 N5 Ni2 119.6(8) . 5_655 ?
C14 N6 C18 116.8(15) . . ?
C14 N6 Ni1 122.9(11) . 5_655 ?
C18 N6 Ni1 119.9(12) . 5_655 ?
C23 N7 C19 119.8(14) . . ?
C23 N7 Ni1 121.7(11) . . ?
C19 N7 Ni1 117.1(11) . . ?
C24 N8 C23 121.7(10) . . ?
C24 N8 Ni2 118.1(8) . . ?
C23 N8 Ni2 119.8(8) . . ?
C24 N9 C28 121.3(10) . . ?
C24 N9 Ni3 120.2(9) . . ?
C28 N9 Ni3 118.2(8) . . ?
C28 N10 C31 120.7(11) . . ?
C28 N10 Ni3 121.6(8) . 5_655 ?
C31 N10 Ni3 117.6(9) . 5_655 ?
C31 N11 C32 121.5(11) . . ?
C31 N11 Ni2 121.2(8) . 5_655 ?
C32 N11 Ni2 117.1(8) . 5_655 ?
C36 N12 C32 118.6(16) . . ?
C36 N12 Ni1 118.9(13) . 5_655 ?
C32 N12 Ni1 122.3(11) . 5_655 ?
C5' N1' C1' 109.8(14) . . ?
C5' N1' Ni1 125.4(12) . . ?
C1' N1' Ni1 124.8(12) . . ?
C6' N2' C5' 121.1(10) . . ?
C6' N2' Ni2 118.6(8) . . ?
C5' N2' Ni2 120.2(8) . . ?
C6' N3' C10 120.5(9) . . ?
C6' N3' Ni3 121.2(9) . . ?
C10 N3' Ni3 118.3(7) . . ?
C10 N4' C13' 118.9(11) . . ?
C10 N4' Ni3 123.7(9) . 5_655 ?
C13' N4' Ni3 116.9(10) . 5_655 ?
C13' N5' C14' 122.5(11) . . ?
C13' N5' Ni2 119.9(8) . 5_655 ?
C14' N5' Ni2 117.6(8) . 5_655 ?
C14' N6' C18' 117.2(13) . . ?
C14' N6' Ni1 122.6(10) . 5_655 ?
C18' N6' Ni1 119.7(11) . 5_655 ?
C19' N7' C23' 125.7(17) . . ?
C19' N7' Ni1 114.5(14) . . ?
C23' N7' Ni1 118.7(12) . . ?
C24' N8' C23' 121.8(11) . . ?
C24' N8' Ni2 120.8(8) . . ?
C23' N8' Ni2 117.1(8) . . ?
C28 N9' C24' 116.7(9) . . ?
C28 N9' Ni3 124.1(7) . . ?
C24' N9' Ni3 118.9(8) . . ?
C31' N10' C28 118.8(10) . . ?
C31' N10' Ni3 121.6(9) . 5_655 ?
C28 N10' Ni3 119.5(7) . 5_655 ?
C31' N11' C32' 122.4(10) . . ?
C31' N11' Ni2 117.1(8) . 5_655 ?
C32' N11' Ni2 120.5(8) . 5_655 ?
C32' N12' C36' 122.4(15) . . ?
C32' N12' Ni1 121.6(12) . 5_655 ?
C36' N12' Ni1 115.6(12) . 5_655 ?
C2 C1 N1 124.1(16) . . ?
C3 C2 C1 119(2) . . ?
C2 C3 C4 120(3) . . ?
C5 C4 C3 117.0(18) . . ?
N1 C5 C4 123.8(14) . . ?
N1 C5 N2 114.3(13) . . ?
C4 C5 N2 121.7(12) . . ?
N3 C6 N2 115.1(11) . . ?
N3 C6 C7 122.3(12) . . ?
N2 C6 C7 122.5(11) . . ?
C8 C7 C6 118.2(12) . . ?
C7 C8 C9 121.2(11) . . ?
C12 C11 C9 118.5(13) . . ?
C11 C12 C13 121.1(13) . . ?
N4 C13 N5 116.3(11) . . ?
N4 C13 C12 119.7(11) . . ?
N5 C13 C12 124.0(11) . . ?
N6 C14 N5 114.3(12) . . ?
N6 C14 C15 122.0(13) . . ?
N5 C14 C15 123.4(12) . . ?
C14 C15 C16 115.3(13) . . ?
C17 C16 C15 120.1(17) . . ?
C16 C17 C18 119.3(19) . . ?
C17 C18 N6 124.4(19) . . ?
N7 C19 C20 121.2(16) . . ?
C19 C20 C21 116.3(15) . . ?
C22 C21 C20 118.9(16) . . ?
C21 C22 C23 120.6(14) . . ?
N7 C23 N8 115.5(12) . . ?
N7 C23 C22 122.3(13) . . ?
N8 C23 C22 122.2(11) . . ?
N9 C24 N8 116.9(11) . . ?
N9 C24 C25 120.4(12) . . ?
N8 C24 C25 122.6(12) . . ?
C26 C25 C24 120.1(13) . . ?
C25 C26 C27 119.8(13) . . ?
C27 C29 C30 119.8(15) . . ?
C31 C30 C29 117.1(13) . . ?
N11 C31 N10 116.4(11) . . ?
N11 C31 C30 123.5(12) . . ?
N10 C31 C30 120.1(12) . . ?
C33 C32 N12 119.7(14) . . ?
C33 C32 N11 123.9(13) . . ?
N12 C32 N11 116.1(12) . . ?
C32 C33 C34 122.9(16) . . ?
C35 C34 C33 114.6(18) . . ?
C36 C35 C34 117.8(19) . . ?
N12 C36 C35 124.5(19) . . ?
C2' C1' N1' 128.5(17) . . ?
C1' C2' C3' 118.8(18) . . ?
C2' C3' C4' 120(2) . . ?
C5' C4' C3' 116.4(16) . . ?
N1' C5' C4' 125.8(14) . . ?
N1' C5' N2' 113.0(12) . . ?
C4' C5' N2' 120.7(12) . . ?
N3' C6' N2' 116.4(11) . . ?
N3' C6' C7' 118.9(12) . . ?
N2' C6' C7' 124.4(12) . . ?
C8' C7' C6' 121.3(13) . . ?
C7' C8' C9 120.6(13) . . ?
C12' C11' C9 121.5(15) . . ?
C11' C12' C13' 119.6(14) . . ?
N5' C13' N4' 117.4(11) . . ?
N5' C13' C12' 123.4(11) . . ?
N4' C13' C12' 119.0(12) . . ?
N6' C14' N5' 116.6(11) . . ?
N6' C14' C15' 121.5(12) . . ?
N5' C14' C15' 121.6(11) . . ?
C16' C15' C14' 118.4(13) . . ?
C17' C16' C15' 118.7(17) . . ?
C18' C17' C16' 117.1(17) . . ?
N6' C18' C17' 125.1(17) . . ?
N7' C19' C20' 119.9(18) . . ?
C19' C20' C21' 117.7(17) . . ?
C22' C21' C20' 119.8(18) . . ?
C21' C22' C23' 116.9(17) . . ?
N7' C23' N8' 119.0(13) . . ?
N7' C23' C22' 119.8(15) . . ?
N8' C23' C22' 121.1(13) . . ?
N8' C24' N9' 115.7(11) . . ?
N8' C24' C25' 125.3(12) . . ?
N9' C24' C25' 118.9(11) . . ?
C26' C25' C24' 122.5(13) . . ?
C25' C26' C27 120.5(12) . . ?
C30' C29' C27 123.2(13) . . ?
C29' C30' C31' 121.4(13) . . ?
N10' C31' N11' 116.8(11) . . ?
N10' C31' C30' 119.4(11) . . ?
N11' C31' C30' 123.6(11) . . ?
N12' C32' C33' 121.3(13) . . ?
N12' C32' N11' 116.5(12) . . ?
C33' C32' N11' 122.2(12) . . ?
C34' C33' C32' 121.8(16) . . ?
C33' C34' C35' 116.2(19) . . ?
C36' C35' C34' 118.8(15) . . ?
N12' C36' C35' 119.0(16) . . ?
C50 B1 C56 105.0(6) . . ?
C50 B1 C38 109.3(6) . . ?
C56 B1 C38 112.2(7) . . ?
C50 B1 C44 115.6(8) . . ?
C56 B1 C44 110.0(6) . . ?
C38 B1 C44 104.8(7) . . ?
C43 C38 C39 115.5(8) . . ?
C43 C38 B1 119.8(7) . . ?
C39 C38 B1 124.7(7) . . ?
C40 C39 C38 121.1(9) . . ?
C39 C40 C41 121.1(10) . . ?
C42 C41 C40 118.4(9) . . ?
C41 C42 C43 120.2(9) . . ?
C38 C43 C42 123.6(9) . . ?
C45 C44 C49 117.6(10) . . ?
C45 C44 B1 120.6(9) . . ?
C49 C44 B1 121.7(10) . . ?
C44 C45 C46 121.4(14) . . ?
C47 C46 C45 119.7(16) . . ?
C46 C47 C48 120.2(13) . . ?
C47 C48 C49 120.3(16) . . ?
C48 C49 C44 120.7(14) . . ?
C51 C50 C55 114.5(9) . . ?
C51 C50 B1 122.3(8) . . ?
C55 C50 B1 122.4(7) . . ?
C50 C51 C52 121.9(11) . . ?
C53 C52 C51 120.5(10) . . ?
C52 C53 C54 119.8(11) . . ?
C53 C54 C55 120.3(12) . . ?
C54 C55 C50 122.8(10) . . ?
C61 C56 C57 113.6(7) . . ?
C61 C56 B1 122.2(7) . . ?
C57 C56 B1 124.1(7) . . ?
C58 C57 C56 124.0(8) . . ?
C59 C58 C57 120.1(8) . . ?
C58 C59 C60 118.8(8) . . ?
C61 C60 C59 120.0(8) . . ?
C60 C61 C56 123.5(8) . . ?
N14 C62 C63 177.1(14) . . ?
N15 C64 C65 153(4) . . ?
Cl1 C66 Cl2 95.0(9) . . ?
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 N1' 2.007(17) . ?
Ni1 N13 2.023(6) . ?
Ni1 N6 2.046(16) 5_655 ?
Ni1 N6' 2.052(13) 5_655 ?
Ni1 N1 2.094(17) . ?
Ni1 N12' 2.113(16) 5_655 ?
Ni1 N12 2.144(15) 5_655 ?
Ni1 N7 2.173(14) . ?
Ni1 N7' 2.208(17) . ?
Ni1 Ni2 2.4030(11) . ?
Ni2 N11' 1.871(10) 5_655 ?
Ni2 N5' 1.875(10) 5_655 ?
Ni2 N8' 1.876(10) . ?
Ni2 N5 1.904(10) 5_655 ?
Ni2 N2' 1.912(10) . ?
Ni2 N2 1.930(11) . ?
Ni2 N11 1.944(10) 5_655 ?
Ni2 N8 1.945(10) . ?
Ni2 Ni3 2.3137(10) . ?
Ni3 N9' 1.850(10) . ?
Ni3 N10' 1.853(11) 5_655 ?
Ni3 N4' 1.888(13) 5_655 ?
Ni3 N3' 1.901(10) . ?
Ni3 N3 1.914(10) . ?
Ni3 N4 1.918(12) 5_655 ?
Ni3 N9 1.944(12) . ?
Ni3 N10 1.955(12) 5_655 ?
Ni3 Ni3 2.2956(15) 5_655 ?
S1 C37 1.632(9) . ?
N13 C37 1.127(9) . ?
C9 C11' 1.38(2) . ?
C9 C10 1.387(9) . ?
C9 C11 1.419(17) . ?
C9 C8 1.429(14) . ?
C9 C8' 1.448(16) . ?
C10 N4' 1.339(14) . ?
C10 N3 1.364(12) . ?
C10 N4 1.376(13) . ?
C10 N3' 1.420(12) . ?
C27 C29 1.336(19) . ?
C27 C26' 1.385(15) . ?
C27 C28 1.392(9) . ?
C27 C29' 1.453(17) . ?
C27 C26 1.483(17) . ?
C28 N10 1.295(13) . ?
C28 N9 1.369(13) . ?
C28 N9' 1.376(12) . ?
C28 N10' 1.442(13) . ?
N1 C5 1.37(2) . ?
N1 C1 1.42(2) . ?
N2 C6 1.374(17) . ?
N2 C5 1.396(17) . ?
N3 C6 1.351(16) . ?
N4 C13 1.364(17) . ?
N4 Ni3 1.918(12) 5_655 ?
N5 C13 1.366(16) . ?
N5 C14 1.376(16) . ?
N5 Ni2 1.904(10) 5_655 ?
N6 C14 1.37(2) . ?
N6 C18 1.37(2) . ?
N6 Ni1 2.046(16) 5_655 ?
N7 C23 1.286(18) . ?
N7 C19 1.37(2) . ?
N8 C24 1.378(16) . ?
N8 C23 1.399(16) . ?
N9 C24 1.363(17) . ?
N10 C31 1.391(17) . ?
N10 Ni3 1.955(12) 5_655 ?
N11 C31 1.361(16) . ?
N11 C32 1.415(16) . ?
N11 Ni2 1.944(10) 5_655 ?
N12 C36 1.31(3) . ?
N12 C32 1.36(2) . ?
N12 Ni1 2.144(15) 5_655 ?
N1' C5' 1.38(2) . ?
N1' C1' 1.42(2) . ?
N2' C6' 1.358(16) . ?
N2' C5' 1.396(16) . ?
N3' C6' 1.352(16) . ?
N4' C13' 1.363(18) . ?
N4' Ni3 1.888(13) 5_655 ?
N5' C13' 1.345(15) . ?
N5' C14' 1.391(16) . ?
N5' Ni2 1.875(10) 5_655 ?
N6' C14' 1.350(18) . ?
N6' C18' 1.37(2) . ?
N6' Ni1 2.052(13) 5_655 ?
N7' C19' 1.29(3) . ?
N7' C23' 1.29(2) . ?
N8' C24' 1.347(16) . ?
N8' C23' 1.406(16) . ?
N9' C24' 1.388(16) . ?
N10' C31' 1.345(16) . ?
N10' Ni3 1.853(11) 5_655 ?
N11' C31' 1.358(16) . ?
N11' C32' 1.404(16) . ?
N11' Ni2 1.871(10) 5_655 ?
N12' C32' 1.29(2) . ?
N12' C36' 1.35(2) . ?
N12' Ni1 2.113(16) 5_655 ?
C1 C2 1.37(2) . ?
C2 C3 1.31(3) . ?
C3 C4 1.42(3) . ?
C4 C5 1.383(19) . ?
C6 C7 1.415(17) . ?
C7 C8 1.357(18) . ?
C11 C12 1.36(2) . ?
C12 C13 1.407(17) . ?
C14 C15 1.398(19) . ?
C15 C16 1.47(2) . ?
C16 C17 1.31(3) . ?
C17 C18 1.34(3) . ?
C19 C20 1.38(2) . ?
C20 C21 1.49(2) . ?
C21 C22 1.27(2) . ?
C22 C23 1.410(18) . ?
C24 C25 1.421(19) . ?
C25 C26 1.33(2) . ?
C29 C30 1.41(2) . ?
C30 C31 1.407(18) . ?
C32 C33 1.35(2) . ?
C33 C34 1.41(3) . ?
C34 C35 1.40(3) . ?
C35 C36 1.38(3) . ?
C1' C2' 1.32(2) . ?
C2' C3' 1.33(3) . ?
C3' C4' 1.44(3) . ?
C4' C5' 1.38(2) . ?
C6' C7' 1.429(19) . ?
C7' C8' 1.34(2) . ?
C11' C12' 1.34(2) . ?
C12' C13' 1.432(17) . ?
C14' C15' 1.406(17) . ?
C15' C16' 1.40(2) . ?
C16' C17' 1.40(3) . ?
C17' C18' 1.37(2) . ?
C19' C20' 1.38(2) . ?
C20' C21' 1.42(3) . ?
C21' C22' 1.39(3) . ?
C22' C23' 1.41(2) . ?
C24' C25' 1.409(18) . ?
C25' C26' 1.337(19) . ?
C29' C30' 1.29(2) . ?
C30' C31' 1.428(17) . ?
C32' C33' 1.397(18) . ?
C33' C34' 1.29(3) . ?
C34' C35' 1.52(3) . ?
C35' C36' 1.36(2) . ?
B1 C50 1.628(13) . ?
B1 C56 1.638(11) . ?
B1 C38 1.643(12) . ?
B1 C44 1.644(13) . ?
C38 C43 1.381(11) . ?
C38 C39 1.388(11) . ?
C39 C40 1.384(12) . ?
C40 C41 1.400(15) . ?
C41 C42 1.333(14) . ?
C42 C43 1.391(12) . ?
C44 C45 1.369(15) . ?
C44 C49 1.432(14) . ?
C45 C46 1.443(15) . ?
C46 C47 1.38(2) . ?
C47 C48 1.38(3) . ?
C48 C49 1.412(18) . ?
C50 C51 1.407(12) . ?
C50 C55 1.423(13) . ?
C51 C52 1.407(15) . ?
C52 C53 1.360(16) . ?
C53 C54 1.371(15) . ?
C54 C55 1.381(13) . ?
C56 C61 1.404(11) . ?
C56 C57 1.406(11) . ?
C57 C58 1.396(11) . ?
C58 C59 1.361(12) . ?
C59 C60 1.402(13) . ?
C60 C61 1.389(11) . ?
N14 C62 1.084(8) . ?
C62 C63 1.485(9) . ?
N15 C64 1.109(10) . ?
C64 C65 1.509(10) . ?
C66 Cl1 1.763(10) . ?
C66 Cl2 1.769(10) . ?
