#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001028.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_7001028
loop_
_publ_author_name
'Shuvaev, Konstantin V.'
'Abedin, Tareque S. M.'
'McClary, Corey A.'
'Dawe, Louise N.'
'Collins, Julie L.'
'Thompson, Laurence K.'
_publ_section_title
;
 Ligand directed self-assembly vs. metal ion coordination
 algorithm---when does the ligand or the metal take control?
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2926
_journal_page_last               2939
_journal_paper_doi               10.1039/b818939k
_journal_year                    2009
_chemical_formula_sum            'C45 H84 Cl4.5 N36 Ni3 O45'
_chemical_formula_weight         2184.981
_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                91.222(4)
_cell_angle_beta                 90.503(2)
_cell_angle_gamma                103.174(4)
_cell_formula_units_Z            4
_cell_length_a                   18.467(2)
_cell_length_b                   23.324(3)
_cell_length_c                   27.695(3)
_cell_measurement_reflns_used    45898
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      1.8
_cell_volume                     11611(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'CrystalStructure 3.7.0'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            95759
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.9087
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4506
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.834
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2099
_refine_ls_number_reflns         47379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1395P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2393
_reflns_number_gt                30514
_reflns_number_total             47379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818939k.txt
_cod_data_source_block           Compound12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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 
;
_cod_original_cell_volume        11612(2)
_cod_original_formula_sum        'C45 H84 Cl4.50 N36 Ni3 O45'
_cod_database_code               7001028
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.07716(3) 0.85320(2) 1.102780(18) 0.04206(13) Uani 1 1 d . . .
Ni2 Ni 0.47514(3) 0.67171(2) 1.088970(17) 0.03757(12) Uani 1 1 d . . .
Ni3 Ni 0.22645(3) 0.72903(2) 0.810218(17) 0.03786(13) Uani 1 1 d . . .
Ni4 Ni 0.42587(3) 1.13639(2) 0.596138(18) 0.03847(13) Uani 1 1 d . . .
Ni5 Ni 0.26607(3) 1.27186(2) 0.305893(18) 0.04022(13) Uani 1 1 d . . .
Ni6 Ni 0.04262(3) 1.32985(2) 0.593583(17) 0.04121(13) Uani 1 1 d . . .
Cl1 Cl 0.18760(9) 0.76267(7) 1.29006(5) 0.0735(4) Uani 1 1 d . . .
Cl2 Cl 0.30184(13) 0.93983(9) 1.20582(7) 0.1052(6) Uani 1 1 d . . .
Cl3 Cl 0.54519(9) 0.56055(6) 0.91632(4) 0.0667(4) Uani 1 1 d . . .
Cl4 Cl 0.20397(7) 0.53370(5) 0.89917(4) 0.0543(3) Uani 1 1 d . . .
Cl5 Cl 0.46233(8) 0.92760(6) 0.59899(4) 0.0629(3) Uani 1 1 d . . .
Cl6 Cl 0.11934(7) 1.22046(6) 0.77389(4) 0.0575(3) Uani 1 1 d . . .
Cl7 Cl -0.06249(8) 1.18269(8) 0.45825(5) 0.0763(4) Uani 1 1 d . . .
Cl8 Cl 0.00937(10) 1.36922(8) 0.30333(5) 0.0803(5) Uani 1 1 d . . .
Cl9 Cl 0.04581(13) 1.17388(11) 0.18319(6) 0.1138(8) Uani 1 1 d . . .
O1 O 0.20325(16) 0.74222(13) 1.06018(10) 0.0460(7) Uani 1 1 d . . .
O2 O 0.48505(19) 0.82716(17) 1.20420(12) 0.0678(10) Uani 1 1 d . . .
O3 O 0.29712(16) 0.67470(13) 1.00158(9) 0.0454(7) Uani 1 1 d . . .
O4 O 0.4537(2) 0.6705(2) 0.79232(13) 0.0775(12) Uani 1 1 d . . .
O5 O 0.17848(17) 0.72979(14) 0.94745(10) 0.0494(7) Uani 1 1 d . . .
O6 O 0.0150(5) 0.9442(3) 0.96270(15) 0.170(4) Uani 1 1 d . . .
O7 O 0.1840(2) 0.90546(15) 1.10464(13) 0.0641(9) Uani 1 1 d . . .
O8 O 0.52122(18) 0.72825(15) 1.03480(11) 0.0581(8) Uani 1 1 d . . .
O9 O 0.2580(2) 0.81223(14) 0.84127(13) 0.0625(9) Uani 1 1 d . . .
O10 O 0.3233(2) 0.81107(17) 0.99316(15) 0.0794(11) Uani 1 1 d . . .
O11 O 0.29648(17) 1.18627(14) 0.49436(10) 0.0507(7) Uani 1 1 d . . .
O12 O 0.5197(2) 1.2614(2) 0.31589(14) 0.0934(15) Uani 1 1 d . . .
O13 O 0.17903(18) 1.23353(14) 0.43771(10) 0.0500(7) Uani 1 1 d . . .
O14 O 0.0185(4) 1.4491(2) 0.46075(13) 0.126(2) Uani 1 1 d . . .
O15 O 0.17642(18) 1.23051(15) 0.55306(10) 0.0518(8) Uani 1 1 d . . .
O16 O 0.35630(19) 1.19844(18) 0.74983(12) 0.0686(11) Uani 1 1 d . . .
O17 O 0.49059(19) 1.21580(14) 0.57372(13) 0.0588(8) Uani 1 1 d . . .
O18 O 0.27559(19) 1.35161(13) 0.34227(11) 0.0549(8) Uani 1 1 d . . .
O19 O 0.1516(2) 1.37082(18) 0.60978(12) 0.0717(10) Uani 1 1 d . . .
O20 O 0.3078(3) 1.31482(19) 0.50546(17) 0.0869(12) Uani 1 1 d . . .
O21 O 0.1789(3) 0.7068(2) 1.31397(17) 0.0920(13) Uani 1 1 d . . .
O22 O 0.2556(3) 0.8007(3) 1.3066(2) 0.133(2) Uani 1 1 d . . .
O23 O 0.1838(3) 0.7531(2) 1.23924(15) 0.1059(16) Uani 1 1 d . . .
O24 O 0.1283(3) 0.7881(2) 1.30255(16) 0.0894(13) Uani 1 1 d . . .
O25 O 0.3225(4) 0.9569(3) 1.2535(2) 0.159(3) Uani 1 1 d . . .
O26 O 0.3673(7) 0.9255(5) 1.1885(5) 0.265(6) Uani 1 1 d . . .
O27 O 0.2561(4) 0.8804(3) 1.2007(3) 0.160(3) Uani 1 1 d . . .
O28 O 0.2572(9) 0.9715(5) 1.1871(4) 0.359(11) Uani 1 1 d . . .
O29 O 0.5742(3) 0.52417(19) 0.94654(15) 0.0862(13) Uani 1 1 d . . .
O30 O 0.5916(5) 0.6160(3) 0.9106(2) 0.178(4) Uani 1 1 d . . .
O31 O 0.5323(4) 0.5333(3) 0.86959(16) 0.1224(19) Uani 1 1 d . . .
O32 O 0.4748(3) 0.5631(3) 0.93646(19) 0.122(2) Uani 1 1 d . . .
O33 O 0.26313(19) 0.53615(14) 0.93324(12) 0.0591(8) Uani 1 1 d . . .
O34 O 0.2327(3) 0.5500(2) 0.85317(14) 0.0850(12) Uani 1 1 d . . .
O35 O 0.1580(2) 0.57232(16) 0.91416(15) 0.0749(11) Uani 1 1 d . . .
O36 O 0.1613(2) 0.47361(16) 0.89598(19) 0.0916(14) Uani 1 1 d . . .
O37 O 0.4802(3) 0.97251(19) 0.63590(15) 0.0863(12) Uani 1 1 d . . .
O38 O 0.4173(3) 0.9442(2) 0.56430(14) 0.0919(14) Uani 1 1 d . . .
O39 O 0.4292(3) 0.8726(2) 0.61796(18) 0.1065(16) Uani 1 1 d . . .
O40 O 0.5317(2) 0.9224(2) 0.57655(18) 0.0903(13) Uani 1 1 d . . .
O41 O 0.1175(3) 1.1684(2) 0.80130(14) 0.0888(13) Uani 1 1 d . . .
O42 O 0.1911(2) 1.2576(2) 0.77353(15) 0.0935(14) Uani 1 1 d . . .
O43 O 0.0970(2) 1.20161(17) 0.72416(11) 0.0648(9) Uani 1 1 d . . .
O44 O 0.0684(2) 1.25158(18) 0.79396(13) 0.0722(10) Uani 1 1 d . . .
O45 O -0.0144(2) 1.16821(19) 0.49420(14) 0.0801(11) Uani 1 1 d . . .
O46 O -0.0279(2) 1.19115(19) 0.41322(14) 0.0789(11) Uani 1 1 d . . .
O47 O -0.1328(2) 1.1454(2) 0.45571(17) 0.0944(14) Uani 1 1 d . . .
O48 O -0.0779(3) 1.2402(2) 0.47422(18) 0.1036(16) Uani 1 1 d . . .
O49 O 0.0204(4) 1.3155(3) 0.3276(2) 0.135(2) Uani 1 1 d . . .
O50 O 0.0559(6) 1.4240(4) 0.3073(4) 0.276(7) Uani 1 1 d . . .
O51 O -0.0554(5) 1.3767(4) 0.3251(3) 0.191(4) Uani 1 1 d . . .
O52 O -0.0010(3) 1.3509(2) 0.25410(15) 0.0968(14) Uani 1 1 d . . .
O53 O 0.0473(3) 1.1784(2) 0.23343(17) 0.1079(16) Uani 1 1 d . . .
O54 O 0.0006(8) 1.1194(4) 0.1689(3) 0.266(7) Uani 1 1 d . . .
O55 O 0.0171(2) 1.2204(2) 0.16190(16) 0.0897(13) Uani 1 1 d . . .
O56 O 0.1242(6) 1.1851(6) 0.1684(3) 0.259(7) Uani 1 1 d . . .
N1 N -0.0218(2) 0.78816(17) 1.09974(12) 0.0471(9) Uani 1 1 d . . .
N2 N -0.0660(2) 0.6846(2) 1.10652(18) 0.0684(12) Uani 1 1 d . . .
N3 N 0.0733(2) 0.67662(15) 1.13233(13) 0.0502(9) Uani 1 1 d . . .
H1 H 0.1182 0.6735 1.1408 0.060 Uiso 1 1 calc R . .
H2 H 0.0366 0.6451 1.1304 0.060 Uiso 1 1 calc R . .
N4 N 0.11154(18) 0.77982(14) 1.12392(11) 0.0362(7) Uani 1 1 d . . .
N5 N 0.18345(18) 0.77483(15) 1.13548(11) 0.0405(8) Uani 1 1 d . . .
H79 H 0.2011 0.7828 1.1651 0.049 Uiso 1 1 calc R . .
N6 N 0.33766(17) 0.72200(15) 1.09111(11) 0.0379(7) Uani 1 1 d . . .
H3 H 0.3180 0.6998 1.0661 0.046 Uiso 1 1 calc R . .
N7 N 0.40606(18) 0.72506(15) 1.10827(12) 0.0408(8) Uani 1 1 d . . .
N8 N 0.5416(2) 0.76145(17) 1.17330(13) 0.0495(9) Uani 1 1 d . . .
H80 H 0.5791 0.7757 1.1932 0.059 Uiso 1 1 calc R . .
N9 N 0.5486(2) 0.71507(15) 1.14194(12) 0.0438(8) Uani 1 1 d . . .
N10 N 0.6710(2) 0.7233(2) 1.17383(15) 0.0636(12) Uani 1 1 d . . .
H4 H 0.6693 0.7528 1.1937 0.076 Uiso 1 1 calc R . .
H5 H 0.7113 0.7091 1.1727 0.076 Uiso 1 1 calc R . .
N11 N 0.6824(2) 0.63244(17) 1.11434(15) 0.0534(10) Uani 1 1 d . . .
N12 N 0.56211(19) 0.63020(15) 1.08183(12) 0.0430(8) Uani 1 1 d . . .
N13 N 0.41658(19) 0.60523(15) 1.13345(11) 0.0408(7) Uani 1 1 d . . .
N14 N 0.3129(2) 0.52342(17) 1.13206(14) 0.0550(9) Uani 1 1 d . . .
N15 N 0.2924(2) 0.54159(16) 1.03663(13) 0.0485(9) Uani 1 1 d . . .
H6 H 0.2855 0.5455 1.0055 0.058 Uiso 1 1 calc R . .
H7 H 0.2616 0.5143 1.0525 0.058 Uiso 1 1 calc R . .
N16 N 0.40064(18) 0.61971(14) 1.04128(11) 0.0355(7) Uani 1 1 d . . .
N17 N 0.39122(18) 0.62773(15) 0.99149(11) 0.0388(7) Uani 1 1 d . . .
H81 H 0.4182 0.6129 0.9707 0.047 Uiso 1 1 calc R . .
N18 N 0.28798(19) 0.68974(14) 0.90346(11) 0.0383(7) Uani 1 1 d . . .
H8 H 0.2489 0.6946 0.9197 0.046 Uiso 1 1 calc R . .
N19 N 0.29859(18) 0.70118(15) 0.85610(11) 0.0384(7) Uani 1 1 d . . .
N20 N 0.3755(2) 0.7203(2) 0.76116(14) 0.0622(11) Uani 1 1 d . . .
H82 H 0.4038 0.7261 0.7355 0.075 Uiso 1 1 calc R . .
N21 N 0.3112(2) 0.74139(16) 0.76023(13) 0.0466(8) Uani 1 1 d . . .
N22 N 0.3555(3) 0.7962(2) 0.69123(17) 0.0769(14) Uani 1 1 d . . .
H9 H 0.3991 0.7870 0.6917 0.092 Uiso 1 1 calc R . .
H10 H 0.3449 0.8191 0.6687 0.092 Uiso 1 1 calc R . .
N23 N 0.2179(2) 0.8177(2) 0.68048(15) 0.0628(11) Uani 1 1 d . . .
N24 N 0.18158(19) 0.76775(15) 0.75325(12) 0.0426(8) Uani 1 1 d . . .
N25 N 0.1776(2) 0.64348(15) 0.78680(12) 0.0423(8) Uani 1 1 d . . .
N26 N 0.0770(2) 0.56248(17) 0.80426(15) 0.0563(10) Uani 1 1 d . . .
N27 N 0.0266(2) 0.63262(18) 0.86848(15) 0.0576(10) Uani 1 1 d . . .
H11 H 0.0080 0.6542 0.8893 0.069 Uiso 1 1 calc R . .
H12 H 0.0031 0.5960 0.8621 0.069 Uiso 1 1 calc R . .
N28 N 0.13200(19) 0.70870(15) 0.85224(12) 0.0413(8) Uani 1 1 d . . .
N29 N 0.1045(2) 0.74486(16) 0.88512(12) 0.0447(8) Uani 1 1 d . . .
H83 H 0.0683 0.7612 0.8759 0.054 Uiso 1 1 calc R . .
N30 N 0.11478(19) 0.79958(15) 1.00757(11) 0.0400(7) Uani 1 1 d . . .
H13 H 0.1369 0.7755 1.0229 0.048 Uiso 1 1 calc R . .
N31 N 0.0878(2) 0.84109(15) 1.02927(12) 0.0439(8) Uani 1 1 d . . .
N32 N 0.0157(4) 0.9433(2) 1.04276(15) 0.095(2) Uani 1 1 d . . .
H84 H -0.0040 0.9742 1.0426 0.114 Uiso 1 1 calc R . .
N33 N 0.0311(3) 0.92258(17) 1.08759(13) 0.0566(11) Uani 1 1 d . . .
N34 N -0.0051(4) 1.0043(3) 1.12552(17) 0.120(3) Uani 1 1 d . . .
H14 H -0.0136 1.0204 1.0983 0.144 Uiso 1 1 calc R . .
H15 H -0.0118 1.0212 1.1533 0.144 Uiso 1 1 calc R . .
N35 N 0.0171(3) 0.95994(19) 1.21136(14) 0.0660(12) Uani 1 1 d . . .
N36 N 0.0607(2) 0.88360(16) 1.17174(12) 0.0457(8) Uani 1 1 d . . .
N37 N 0.3528(2) 1.05515(15) 0.60857(12) 0.0414(8) Uani 1 1 d . . .
N38 N 0.2652(3) 0.97912(19) 0.56748(16) 0.0707(13) Uani 1 1 d . . .
N39 N 0.2894(2) 1.04101(17) 0.48540(13) 0.0537(9) Uani 1 1 d . . .
H16 H 0.2967 1.0597 0.4580 0.064 Uiso 1 1 calc R . .
H17 H 0.2562 1.0075 0.4869 0.064 Uiso 1 1 calc R . .
N40 N 0.3804(2) 1.11304(15) 0.52835(12) 0.0414(8) Uani 1 1 d . . .
N41 N 0.3935(2) 1.14368(15) 0.48453(12) 0.0440(8) Uani 1 1 d . . .
H26 H 0.4308 1.1393 0.4663 0.053 Uiso 1 1 calc R . .
N42 N 0.31225(19) 1.22462(14) 0.40035(11) 0.0376(7) Uani 1 1 d . . .
H18 H 0.2674 1.2221 0.4119 0.045 Uiso 1 1 calc R . .
N43 N 0.33424(19) 1.24685(14) 0.35729(11) 0.0385(7) Uani 1 1 d . . .
N44 N 0.4324(2) 1.29285(19) 0.27537(13) 0.0574(10) Uani 1 1 d . . .
H74 H 0.4668 1.3078 0.2544 0.069 Uiso 1 1 calc R . .
N45 N 0.3603(2) 1.29816(17) 0.26536(12) 0.0481(9) Uani 1 1 d . . .
N46 N 0.4037(3) 1.3503(2) 0.19407(16) 0.0766(14) Uani 1 1 d . . .
H19 H 0.4504 1.3483 0.1979 0.092 Uiso 1 1 calc R . .
H20 H 0.3903 1.3683 0.1690 0.092 Uiso 1 1 calc R . .
N47 N 0.2663(3) 1.3601(2) 0.17557(15) 0.0651(12) Uani 1 1 d . . .
N48 N 0.2235(2) 1.30734(16) 0.24689(12) 0.0472(8) Uani 1 1 d . . .
N49 N 0.2374(2) 1.18675(16) 0.27640(11) 0.0439(8) Uani 1 1 d . . .
N50 N 0.1490(2) 1.0945(2) 0.28534(16) 0.0654(11) Uani 1 1 d . . .
N51 N 0.0760(2) 1.14911(17) 0.35066(14) 0.0539(9) Uani 1 1 d . . .
H21 H 0.0501 1.1653 0.3713 0.065 Uiso 1 1 calc R . .
H22 H 0.0613 1.1115 0.3427 0.065 Uiso 1 1 calc R . .
N52 N 0.1664(2) 1.23722(15) 0.33906(11) 0.0416(8) Uani 1 1 d . . .
N53 N 0.12858(19) 1.26596(15) 0.37209(11) 0.0405(7) Uani 1 1 d . . .
H75 H 0.0960 1.2851 0.3613 0.049 Uiso 1 1 calc R . .
N54 N 0.10010(17) 1.29191(13) 0.49834(11) 0.0339(7) Uani 1 1 d . . .
H23 H 0.1151 1.2631 0.5124 0.041 Uiso 1 1 calc R . .
N55 N 0.0696(2) 1.33066(14) 0.52119(11) 0.0391(7) Uani 1 1 d . . .
N56 N 0.0100(3) 1.4378(2) 0.53956(14) 0.0830(17) Uani 1 1 d . . .
H76 H 0.0001 1.4729 0.5415 0.100 Uiso 1 1 calc R . .
N57 N 0.0097(3) 1.40745(17) 0.58269(12) 0.0576(11) Uani 1 1 d . . .
N58 N -0.0244(4) 1.4863(2) 0.62493(16) 0.102(2) Uani 1 1 d . . .
H24 H -0.0233 1.5076 0.5990 0.123 Uiso 1 1 calc R . .
H25 H -0.0360 1.4998 0.6530 0.123 Uiso 1 1 calc R . .
N59 N -0.0337(3) 1.42344(18) 0.70521(13) 0.0620(11) Uani 1 1 d . . .
N60 N 0.0118(2) 1.34991(16) 0.66352(12) 0.0444(8) Uani 1 1 d . . .
N61 N -0.0647(2) 1.27545(17) 0.58150(12) 0.0464(8) Uani 1 1 d . . .
N62 N -0.1285(2) 1.1760(2) 0.58476(16) 0.0628(11) Uani 1 1 d . . .
N63 N -0.0017(2) 1.14864(18) 0.61724(13) 0.0564(10) Uani 1 1 d . . .
H27 H 0.0384 1.1383 0.6279 0.068 Uiso 1 1 calc R . .
H28 H -0.0440 1.1222 0.6141 0.068 Uiso 1 1 calc R . .
N64 N 0.05884(18) 1.24722(14) 0.60846(11) 0.0368(7) Uani 1 1 d . . .
N65 N 0.12323(19) 1.23199(16) 0.62697(12) 0.0439(8) Uani 1 1 d . . .
H77 H 0.1272 1.2263 0.6581 0.053 Uiso 1 1 calc R . .
N66 N 0.29267(19) 1.19157(14) 0.59378(12) 0.0407(7) Uani 1 1 d . . .
H29 H 0.2896 1.1878 0.5621 0.049 Uiso 1 1 calc R . .
N67 N 0.34669(19) 1.17836(14) 0.62037(12) 0.0394(7) Uani 1 1 d . . .
N68 N 0.4393(2) 1.16382(17) 0.70699(13) 0.0489(9) Uani 1 1 d . . .
H78 H 0.4631 1.1619 0.7344 0.059 Uiso 1 1 calc R . .
N69 N 0.46885(19) 1.14456(15) 0.66560(12) 0.0412(8) Uani 1 1 d . . .
N70 N 0.5693(3) 1.1271(2) 0.71207(16) 0.0753(14) Uani 1 1 d . . .
H30 H 0.5539 1.1395 0.7395 0.090 Uiso 1 1 calc R . .
H31 H 0.6106 1.1143 0.7115 0.090 Uiso 1 1 calc R . .
N71 N 0.6214(2) 1.08434(19) 0.63171(14) 0.0552(10) Uani 1 1 d . . .
N72 N 0.5182(2) 1.10164(15) 0.58693(12) 0.0450(8) Uani 1 1 d . . .
C1 C -0.0910(3) 0.7931(3) 1.08810(18) 0.0631(13) Uani 1 1 d . . .
H32 H -0.1008 0.8306 1.0821 0.076 Uiso 1 1 calc R . .
C2 C -0.1491(3) 0.7415(3) 1.0849(2) 0.0821(18) Uani 1 1 d . . .
H33 H -0.1983 0.7435 1.0762 0.099 Uiso 1 1 calc R . .
C3 C -0.1328(4) 0.6903(3) 1.0946(3) 0.092(2) Uani 1 1 d . . .
H34 H -0.1719 0.6558 1.0927 0.110 Uiso 1 1 calc R . .
C4 C -0.0144(2) 0.73373(19) 1.10847(15) 0.0425(9) Uani 1 1 d . . .
C5 C 0.0609(2) 0.72897(19) 1.12236(14) 0.0426(9) Uani 1 1 d . . .
C6 C 0.2256(2) 0.75786(17) 1.10143(13) 0.0360(8) Uani 1 1 d . . .
C7 C 0.3020(2) 0.75688(18) 1.11660(14) 0.0386(8) Uani 1 1 d . . .
C8 C 0.3488(2) 0.7841(2) 1.15296(15) 0.0466(10) Uani 1 1 d . . .
H35 H 0.3391 0.8104 1.1774 0.056 Uiso 1 1 calc R . .
C9 C 0.4144(2) 0.76448(19) 1.14621(15) 0.0450(10) Uani 1 1 d . . .
C10 C 0.4838(3) 0.7855(2) 1.17560(16) 0.0529(12) Uani 1 1 d . . .
C11 C 0.6125(2) 0.6999(2) 1.14525(15) 0.0453(10) Uani 1 1 d . . .
C12 C 0.6202(2) 0.65116(19) 1.11110(16) 0.0459(10) Uani 1 1 d . . .
C13 C 0.6874(3) 0.5884(2) 1.08411(19) 0.0573(12) Uani 1 1 d . . .
H36 H 0.7314 0.5738 1.0844 0.069 Uiso 1 1 calc R . .
C14 C 0.6300(3) 0.5631(2) 1.05200(19) 0.0556(12) Uani 1 1 d . . .
H37 H 0.6337 0.5312 1.0311 0.067 Uiso 1 1 calc R . .
C15 C 0.5686(3) 0.5857(2) 1.05162(18) 0.0533(11) Uani 1 1 d . . .
H38 H 0.5292 0.5697 1.0295 0.064 Uiso 1 1 calc R . .
C16 C 0.4292(3) 0.5969(2) 1.18004(15) 0.0505(11) Uani 1 1 d . . .
H39 H 0.4693 0.6227 1.1966 0.061 Uiso 1 1 calc R . .
C17 C 0.3846(3) 0.5510(2) 1.20452(17) 0.0617(13) Uani 1 1 d . . .
H40 H 0.3943 0.5439 1.2373 0.074 Uiso 1 1 calc R . .
C18 C 0.3240(3) 0.5152(2) 1.17856(18) 0.0650(14) Uani 1 1 d . . .
H41 H 0.2907 0.4847 1.1947 0.078 Uiso 1 1 calc R . .
C19 C 0.3608(2) 0.56811(18) 1.11256(14) 0.0405(9) Uani 1 1 d . . .
C20 C 0.3493(2) 0.57666(17) 1.05952(14) 0.0368(8) Uani 1 1 d . . .
C21 C 0.3425(2) 0.65725(17) 0.97526(13) 0.0373(8) Uani 1 1 d . . .
C22 C 0.3452(2) 0.66985(18) 0.92285(14) 0.0403(9) Uani 1 1 d . . .
C23 C 0.3948(2) 0.66713(18) 0.88627(14) 0.0402(9) Uani 1 1 d . . .
H42 H 0.4399 0.6543 0.8884 0.048 Uiso 1 1 calc R . .
C24 C 0.3642(2) 0.68741(19) 0.84549(14) 0.0436(9) Uani 1 1 d . . .
C25 C 0.3984(3) 0.6915(2) 0.79815(16) 0.0572(12) Uani 1 1 d . . .
C26 C 0.3053(3) 0.7753(2) 0.72472(16) 0.0530(11) Uani 1 1 d . . .
C27 C 0.2302(3) 0.78932(19) 0.72009(16) 0.0474(10) Uani 1 1 d . . .
C28 C 0.1496(3) 0.8247(3) 0.6754(2) 0.0739(16) Uani 1 1 d . . .
H43 H 0.1376 0.8439 0.6475 0.089 Uiso 1 1 calc R . .
C29 C 0.0944(3) 0.8057(3) 0.7084(2) 0.0735(16) Uani 1 1 d . . .
H44 H 0.0460 0.8124 0.7041 0.088 Uiso 1 1 calc R . .
C30 C 0.1125(2) 0.7766(2) 0.74814(17) 0.0516(11) Uani 1 1 d . . .
H45 H 0.0761 0.7628 0.7718 0.062 Uiso 1 1 calc R . .
C31 C 0.2011(3) 0.6106(2) 0.75215(16) 0.0558(12) Uani 1 1 d . . .
H46 H 0.2439 0.6275 0.7341 0.067 Uiso 1 1 calc R . .
C32 C 0.1647(4) 0.5537(2) 0.74252(19) 0.0685(15) Uani 1 1 d . . .
H47 H 0.1811 0.5307 0.7180 0.082 Uiso 1 1 calc R . .
C33 C 0.1041(4) 0.5313(2) 0.7694(2) 0.0692(15) Uani 1 1 d . . .
H48 H 0.0791 0.4914 0.7635 0.083 Uiso 1 1 calc R . .
C34 C 0.1167(3) 0.61761(19) 0.81005(16) 0.0460(10) Uani 1 1 d . . .
C35 C 0.0904(2) 0.65538(19) 0.84674(15) 0.0430(9) Uani 1 1 d . . .
C36 C 0.1319(2) 0.75494(19) 0.92980(14) 0.0421(9) Uani 1 1 d . . .
C37 C 0.1045(2) 0.7984(2) 0.95922(14) 0.0442(9) Uani 1 1 d . . .
C38 C 0.0683(3) 0.8416(2) 0.94906(16) 0.0587(13) Uani 1 1 d . . .
H49 H 0.0523 0.8516 0.9183 0.070 Uiso 1 1 calc R . .
C39 C 0.0599(3) 0.8678(2) 0.99381(16) 0.0554(12) Uani 1 1 d . . .
C40 C 0.0283(5) 0.9202(3) 1.00001(19) 0.101(3) Uani 1 1 d . . .
C41 C 0.0181(3) 0.9541(2) 1.12473(17) 0.0648(14) Uani 1 1 d . . .
C42 C 0.0330(3) 0.9316(2) 1.17255(16) 0.0531(11) Uani 1 1 d . . .
C43 C 0.0304(3) 0.9390(2) 1.25384(16) 0.0608(13) Uani 1 1 d . . .
H50 H 0.0211 0.9591 1.2825 0.073 Uiso 1 1 calc R . .
C44 C 0.0576(3) 0.8885(2) 1.25758(16) 0.0533(11) Uani 1 1 d . . .
H51 H 0.0652 0.8727 1.2880 0.064 Uiso 1 1 calc R . .
C45 C 0.0729(2) 0.8628(2) 1.21540(14) 0.0461(10) Uani 1 1 d . . .
H52 H 0.0931 0.8288 1.2168 0.055 Uiso 1 1 calc R . .
C46 C 0.3405(3) 1.0258(2) 0.65013(17) 0.0560(12) Uani 1 1 d . . .
H53 H 0.3666 1.0422 0.6787 0.067 Uiso 1 1 calc R . .
C47 C 0.2902(3) 0.9722(3) 0.6516(2) 0.0715(15) Uani 1 1 d . . .
H54 H 0.2811 0.9511 0.6807 0.086 Uiso 1 1 calc R . .
C48 C 0.2531(4) 0.9503(3) 0.6086(2) 0.0775(17) Uani 1 1 d . . .
H55 H 0.2181 0.9135 0.6087 0.093 Uiso 1 1 calc R . .
C49 C 0.3147(3) 1.03030(18) 0.56998(16) 0.0455(10) Uani 1 1 d . . .
C50 C 0.3290(3) 1.06363(19) 0.52481(15) 0.0453(10) Uani 1 1 d . . .
C51 C 0.3506(2) 1.17879(17) 0.47044(14) 0.0379(8) Uani 1 1 d . . .
C52 C 0.3664(2) 1.20681(17) 0.42350(13) 0.0376(8) Uani 1 1 d . . .
C53 C 0.4283(2) 1.21819(19) 0.39444(15) 0.0450(9) Uani 1 1 d . . .
H56 H 0.4758 1.2105 0.4007 0.054 Uiso 1 1 calc R . .
C54 C 0.4048(2) 1.24354(18) 0.35375(14) 0.0417(9) Uani 1 1 d . . .
C55 C 0.4545(3) 1.2670(2) 0.31409(17) 0.0603(13) Uani 1 1 d . . .
C56 C 0.3527(3) 1.3261(2) 0.22663(16) 0.0531(11) Uani 1 1 d . . .
C57 C 0.2755(3) 1.3313(2) 0.21525(16) 0.0500(10) Uani 1 1 d . . .
C58 C 0.1958(3) 1.3629(3) 0.1662(2) 0.0706(15) Uani 1 1 d . . .
H57 H 0.1859 1.3826 0.1381 0.085 Uiso 1 1 calc R . .
C59 C 0.1372(3) 1.3387(3) 0.1952(2) 0.0712(15) Uani 1 1 d . . .
H58 H 0.0875 1.3406 0.1877 0.085 Uiso 1 1 calc R . .
C60 C 0.1557(3) 1.3114(3) 0.23596(19) 0.0673(14) Uani 1 1 d . . .
H59 H 0.1169 1.2946 0.2572 0.081 Uiso 1 1 calc R . .
C61 C 0.2721(3) 1.1603(2) 0.24305(16) 0.0553(12) Uani 1 1 d . . .
H60 H 0.3156 1.1830 0.2287 0.066 Uiso 1 1 calc R . .
C62 C 0.2487(3) 1.1035(3) 0.2290(2) 0.0748(16) Uani 1 1 d . . .
H61 H 0.2735 1.0865 0.2045 0.090 Uiso 1 1 calc R . .
C63 C 0.1847(4) 1.0697(3) 0.2525(2) 0.0772(17) Uani 1 1 d . . .
H62 H 0.1677 1.0290 0.2444 0.093 Uiso 1 1 calc R . .
C64 C 0.1766(3) 1.1511(2) 0.29493(16) 0.0489(10) Uani 1 1 d . . .
C65 C 0.1361(2) 1.1811(2) 0.33172(14) 0.0435(9) Uani 1 1 d . . .
C66 C 0.1411(2) 1.26487(17) 0.41973(13) 0.0375(8) Uani 1 1 d . . .
C67 C 0.1052(2) 1.30246(18) 0.45043(14) 0.0419(9) Uani 1 1 d . . .
C68 C 0.0756(3) 1.34974(19) 0.44211(15) 0.0478(10) Uani 1 1 d . . .
H63 H 0.0710 1.3677 0.4121 0.057 Uiso 1 1 calc R . .
C69 C 0.0535(3) 1.3660(2) 0.48754(14) 0.0519(11) Uani 1 1 d . . .
C70 C 0.0238(4) 1.4184(2) 0.49644(18) 0.0769(18) Uani 1 1 d . . .
C71 C -0.0083(4) 1.4332(2) 0.62159(17) 0.0681(15) Uani 1 1 d . . .
C72 C -0.0094(3) 1.4013(2) 0.66657(15) 0.0494(10) Uani 1 1 d . . .
C73 C -0.0370(3) 1.3908(2) 0.74590(15) 0.0585(12) Uani 1 1 d . . .
H64 H -0.0548 1.4049 0.7748 0.070 Uiso 1 1 calc R . .
C74 C -0.0162(3) 1.3403(2) 0.74622(16) 0.0584(12) Uani 1 1 d . . .
H65 H -0.0186 1.3183 0.7749 0.070 Uiso 1 1 calc R . .
C75 C 0.0088(3) 1.3204(2) 0.70391(15) 0.0505(11) Uani 1 1 d . . .
H66 H 0.0245 1.2843 0.7037 0.061 Uiso 1 1 calc R . .
C76 C -0.1252(3) 1.2914(3) 0.5683(2) 0.0705(16) Uani 1 1 d . . .
H67 H -0.1237 1.3316 0.5624 0.085 Uiso 1 1 calc R . .
C77 C -0.1914(3) 1.2497(3) 0.5629(2) 0.0823(19) Uani 1 1 d . . .
H68 H -0.2362 1.2604 0.5540 0.099 Uiso 1 1 calc R . .
C78 C -0.1897(3) 1.1915(3) 0.5711(2) 0.0824(18) Uani 1 1 d . . .
H69 H -0.2342 1.1619 0.5668 0.099 Uiso 1 1 calc R . .
C79 C -0.0700(2) 1.2187(2) 0.58951(15) 0.0448(10) Uani 1 1 d . . .
C80 C 0.0016(2) 1.20296(18) 0.60606(14) 0.0409(9) Uani 1 1 d . . .
C81 C 0.1784(2) 1.22607(18) 0.59743(14) 0.0399(9) Uani 1 1 d . . .
C82 C 0.2431(2) 1.21139(18) 0.62138(14) 0.0401(9) Uani 1 1 d . . .
C83 C 0.2676(2) 1.21279(18) 0.66884(14) 0.0419(9) Uani 1 1 d . . .
H70 H 0.2453 1.2255 0.6967 0.050 Uiso 1 1 calc R . .
C84 C 0.3320(2) 1.19152(18) 0.66683(14) 0.0397(9) Uani 1 1 d . . .
C85 C 0.3776(2) 1.1853(2) 0.70914(16) 0.0491(10) Uani 1 1 d . . .
C86 C 0.5305(3) 1.1275(2) 0.67186(17) 0.0514(11) Uani 1 1 d . . .
C87 C 0.5590(2) 1.1031(2) 0.62746(16) 0.0491(10) Uani 1 1 d . . .
C88 C 0.6450(3) 1.0628(2) 0.59123(18) 0.0615(13) Uani 1 1 d . . .
H71 H 0.6895 1.0490 0.5929 0.074 Uiso 1 1 calc R . .
C89 C 0.6097(3) 1.0596(2) 0.54840(17) 0.0545(11) Uani 1 1 d . . .
H72 H 0.6290 1.0449 0.5202 0.065 Uiso 1 1 calc R . .
C90 C 0.5431(3) 1.07863(19) 0.54692(16) 0.0478(10) Uani 1 1 d . . .
H73 H 0.5152 1.0753 0.5176 0.057 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'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
N33 Ni1 N4 172.38(15) . . ?
N33 Ni1 N31 87.85(13) . . ?
N4 Ni1 N31 97.13(12) . . ?
N33 Ni1 O7 92.71(17) . . ?
N4 Ni1 O7 93.17(14) . . ?
N31 Ni1 O7 88.66(15) . . ?
N33 Ni1 N36 79.02(14) . . ?
N4 Ni1 N36 96.19(13) . . ?
N31 Ni1 N36 166.62(13) . . ?
O7 Ni1 N36 89.41(15) . . ?
N33 Ni1 N1 96.80(17) . . ?
N4 Ni1 N1 77.62(13) . . ?
N31 Ni1 N1 88.78(14) . . ?
O7 Ni1 N1 170.06(14) . . ?
N36 Ni1 N1 95.25(14) . . ?
N7 Ni2 N16 95.22(13) . . ?
N7 Ni2 N12 165.98(13) . . ?
N16 Ni2 N12 98.79(13) . . ?
N7 Ni2 N9 87.56(13) . . ?
N16 Ni2 N9 173.10(14) . . ?
N12 Ni2 N9 78.45(13) . . ?
N7 Ni2 O8 91.36(14) . . ?
N16 Ni2 O8 92.01(13) . . ?
N12 Ni2 O8 88.81(14) . . ?
N9 Ni2 O8 94.24(14) . . ?
N7 Ni2 N13 90.42(14) . . ?
N16 Ni2 N13 77.40(13) . . ?
N12 Ni2 N13 91.98(14) . . ?
N9 Ni2 N13 96.30(14) . . ?
O8 Ni2 N13 169.37(13) . . ?
N19 Ni3 O9 89.35(14) . . ?
N19 Ni3 N21 86.57(13) . . ?
O9 Ni3 N21 95.41(15) . . ?
N19 Ni3 N28 98.32(13) . . ?
O9 Ni3 N28 91.78(14) . . ?
N21 Ni3 N28 171.36(14) . . ?
N19 Ni3 N25 92.63(13) . . ?
O9 Ni3 N25 169.50(15) . . ?
N21 Ni3 N25 95.00(15) . . ?
N28 Ni3 N25 77.73(14) . . ?
N19 Ni3 N24 163.38(14) . . ?
O9 Ni3 N24 87.04(14) . . ?
N21 Ni3 N24 77.64(14) . . ?
N28 Ni3 N24 98.00(13) . . ?
N25 Ni3 N24 93.87(13) . . ?
N67 Ni4 N40 97.27(13) . . ?
N67 Ni4 N69 87.55(13) . . ?
N40 Ni4 N69 170.24(13) . . ?
N67 Ni4 N72 166.39(14) . . ?
N40 Ni4 N72 96.25(13) . . ?
N69 Ni4 N72 79.33(13) . . ?
N67 Ni4 O17 90.39(13) . . ?
N40 Ni4 O17 93.51(14) . . ?
N69 Ni4 O17 94.95(14) . . ?
N72 Ni4 O17 87.22(14) . . ?
N67 Ni4 N37 89.33(13) . . ?
N40 Ni4 N37 78.04(13) . . ?
N69 Ni4 N37 93.60(13) . . ?
N72 Ni4 N37 95.00(14) . . ?
O17 Ni4 N37 171.43(13) . . ?
N45 Ni5 N52 172.20(14) . . ?
N45 Ni5 O18 95.77(14) . . ?
N52 Ni5 O18 91.24(13) . . ?
N45 Ni5 N43 86.67(13) . . ?
N52 Ni5 N43 96.76(13) . . ?
O18 Ni5 N43 89.96(13) . . ?
N45 Ni5 N48 79.00(14) . . ?
N52 Ni5 N48 97.83(14) . . ?
O18 Ni5 N48 88.51(14) . . ?
N43 Ni5 N48 165.35(14) . . ?
N45 Ni5 N49 95.21(14) . . ?
N52 Ni5 N49 77.75(14) . . ?
O18 Ni5 N49 168.99(14) . . ?
N43 Ni5 N49 91.40(13) . . ?
N48 Ni5 N49 92.88(14) . . ?
O19 Ni6 N57 94.45(18) . . ?
O19 Ni6 N64 93.14(15) . . ?
N57 Ni6 N64 170.98(16) . . ?
O19 Ni6 N55 88.96(14) . . ?
N57 Ni6 N55 87.29(13) . . ?
N64 Ni6 N55 97.73(12) . . ?
O19 Ni6 N60 89.95(14) . . ?
N57 Ni6 N60 78.74(14) . . ?
N64 Ni6 N60 96.41(13) . . ?
N55 Ni6 N60 165.85(13) . . ?
O19 Ni6 N61 170.67(16) . . ?
N57 Ni6 N61 94.63(17) . . ?
N64 Ni6 N61 77.63(14) . . ?
N55 Ni6 N61 93.60(14) . . ?
N60 Ni6 N61 89.73(14) . . ?
O24 Cl1 O23 107.1(3) . . ?
O24 Cl1 O22 109.0(4) . . ?
O23 Cl1 O22 113.5(4) . . ?
O24 Cl1 O21 109.0(3) . . ?
O23 Cl1 O21 109.7(3) . . ?
O22 Cl1 O21 108.4(4) . . ?
O28 Cl2 O25 112.0(5) . . ?
O28 Cl2 O26 131.8(10) . . ?
O25 Cl2 O26 101.3(7) . . ?
O28 Cl2 O27 101.6(7) . . ?
O25 Cl2 O27 113.7(5) . . ?
O26 Cl2 O27 95.3(5) . . ?
O29 Cl3 O30 114.3(4) . . ?
O29 Cl3 O31 109.0(3) . . ?
O30 Cl3 O31 107.1(4) . . ?
O29 Cl3 O32 105.2(3) . . ?
O30 Cl3 O32 112.9(5) . . ?
O31 Cl3 O32 108.3(4) . . ?
O34 Cl4 O33 110.3(2) . . ?
O34 Cl4 O35 109.2(2) . . ?
O33 Cl4 O35 110.4(2) . . ?
O34 Cl4 O36 108.5(3) . . ?
O33 Cl4 O36 107.8(2) . . ?
O35 Cl4 O36 110.5(3) . . ?
O38 Cl5 O39 111.5(3) . . ?
O38 Cl5 O37 109.4(3) . . ?
O39 Cl5 O37 111.8(3) . . ?
O38 Cl5 O40 108.6(3) . . ?
O39 Cl5 O40 107.7(3) . . ?
O37 Cl5 O40 107.6(3) . . ?
O42 Cl6 O44 109.7(3) . . ?
O42 Cl6 O41 111.8(3) . . ?
O44 Cl6 O41 109.2(2) . . ?
O42 Cl6 O43 108.6(2) . . ?
O44 Cl6 O43 109.8(2) . . ?
O41 Cl6 O43 107.7(3) . . ?
O47 Cl7 O46 113.1(3) . . ?
O47 Cl7 O45 114.6(3) . . ?
O46 Cl7 O45 111.7(3) . . ?
O47 Cl7 O48 103.2(3) . . ?
O46 Cl7 O48 107.3(3) . . ?
O45 Cl7 O48 106.0(3) . . ?
O50 Cl8 O51 103.5(5) . . ?
O50 Cl8 O52 110.3(5) . . ?
O51 Cl8 O52 113.3(5) . . ?
O50 Cl8 O49 125.6(7) . . ?
O51 Cl8 O49 100.8(5) . . ?
O52 Cl8 O49 103.2(3) . . ?
O53 Cl9 O54 108.9(6) . . ?
O53 Cl9 O55 111.5(3) . . ?
O54 Cl9 O55 109.2(4) . . ?
O53 Cl9 O56 105.9(4) . . ?
O54 Cl9 O56 116.4(7) . . ?
O55 Cl9 O56 104.9(5) . . ?
C4 N1 C1 115.6(4) . . ?
C4 N1 Ni1 115.1(3) . . ?
C1 N1 Ni1 129.2(4) . . ?
C3 N2 C4 115.3(5) . . ?
C5 N3 H1 120.0 . . ?
C5 N3 H2 120.0 . . ?
H1 N3 H2 120.0 . . ?
C5 N4 N5 114.5(3) . . ?
C5 N4 Ni1 116.9(3) . . ?
N5 N4 Ni1 128.2(2) . . ?
C6 N5 N4 119.8(3) . . ?
C6 N5 H79 120.1 . . ?
N4 N5 H79 120.1 . . ?
N7 N6 C7 112.1(3) . . ?
N7 N6 H3 124.0 . . ?
C7 N6 H3 124.0 . . ?
N6 N7 C9 105.0(3) . . ?
N6 N7 Ni2 126.6(2) . . ?
C9 N7 Ni2 127.7(3) . . ?
C10 N8 N9 125.7(4) . . ?
C10 N8 H80 117.1 . . ?
N9 N8 H80 117.1 . . ?
C11 N9 N8 114.5(3) . . ?
C11 N9 Ni2 116.4(3) . . ?
N8 N9 Ni2 128.9(2) . . ?
C11 N10 H4 120.0 . . ?
C11 N10 H5 120.0 . . ?
H4 N10 H5 120.0 . . ?
C12 N11 C13 115.6(4) . . ?
C12 N12 C15 115.8(4) . . ?
C12 N12 Ni2 114.9(3) . . ?
C15 N12 Ni2 129.3(3) . . ?
C19 N13 C16 116.7(4) . . ?
C19 N13 Ni2 115.3(3) . . ?
C16 N13 Ni2 128.0(3) . . ?
C18 N14 C19 115.6(4) . . ?
C20 N15 H6 120.0 . . ?
C20 N15 H7 120.0 . . ?
H6 N15 H7 120.0 . . ?
C20 N16 N17 114.0(3) . . ?
C20 N16 Ni2 117.4(3) . . ?
N17 N16 Ni2 128.2(3) . . ?
C21 N17 N16 121.5(3) . . ?
C21 N17 H81 119.3 . . ?
N16 N17 H81 119.3 . . ?
N19 N18 C22 111.4(3) . . ?
N19 N18 H8 124.3 . . ?
C22 N18 H8 124.3 . . ?
N18 N19 C24 105.3(3) . . ?
N18 N19 Ni3 126.3(2) . . ?
C24 N19 Ni3 128.2(3) . . ?
C25 N20 N21 125.5(4) . . ?
C25 N20 H82 117.2 . . ?
N21 N20 H82 117.2 . . ?
C26 N21 N20 115.5(4) . . ?
C26 N21 Ni3 116.2(3) . . ?
N20 N21 Ni3 128.2(3) . . ?
C26 N22 H9 120.0 . . ?
C26 N22 H10 120.0 . . ?
H9 N22 H10 120.0 . . ?
C28 N23 C27 114.9(4) . . ?
C27 N24 C30 117.3(4) . . ?
C27 N24 Ni3 113.8(3) . . ?
C30 N24 Ni3 128.7(3) . . ?
C34 N25 C31 116.3(4) . . ?
C34 N25 Ni3 115.4(3) . . ?
C31 N25 Ni3 128.3(3) . . ?
C34 N26 C33 113.1(5) . . ?
C35 N27 H11 120.0 . . ?
C35 N27 H12 120.0 . . ?
H11 N27 H12 120.0 . . ?
C35 N28 N29 114.5(3) . . ?
C35 N28 Ni3 116.4(3) . . ?
N29 N28 Ni3 129.0(3) . . ?
C36 N29 N28 121.5(3) . . ?
C36 N29 H83 119.3 . . ?
N28 N29 H83 119.3 . . ?
N31 N30 C37 112.2(3) . . ?
N31 N30 H13 123.9 . . ?
C37 N30 H13 123.9 . . ?
N30 N31 C39 105.2(3) . . ?
N30 N31 Ni1 126.8(3) . . ?
C39 N31 Ni1 127.4(3) . . ?
C40 N32 N33 125.6(4) . . ?
C40 N32 H84 117.2 . . ?
N33 N32 H84 117.2 . . ?
C41 N33 N32 115.0(3) . . ?
C41 N33 Ni1 116.0(3) . . ?
N32 N33 Ni1 128.8(3) . . ?
C41 N34 H14 120.0 . . ?
C41 N34 H15 120.0 . . ?
H14 N34 H15 120.0 . . ?
C42 N35 C43 117.1(4) . . ?
C42 N36 C45 115.4(4) . . ?
C42 N36 Ni1 113.8(3) . . ?
C45 N36 Ni1 130.8(3) . . ?
C49 N37 C46 117.0(4) . . ?
C49 N37 Ni4 114.5(3) . . ?
C46 N37 Ni4 128.5(3) . . ?
C49 N38 C48 115.6(4) . . ?
C50 N39 H16 120.0 . . ?
C50 N39 H17 120.0 . . ?
H16 N39 H17 120.0 . . ?
C50 N40 N41 113.9(3) . . ?
C50 N40 Ni4 116.4(3) . . ?
N41 N40 Ni4 129.7(3) . . ?
C51 N41 N40 121.1(3) . . ?
C51 N41 H26 119.4 . . ?
N40 N41 H26 119.4 . . ?
C52 N42 N43 111.8(3) . . ?
C52 N42 H18 124.1 . . ?
N43 N42 H18 124.1 . . ?
C54 N43 N42 105.4(3) . . ?
C54 N43 Ni5 128.9(3) . . ?
N42 N43 Ni5 125.4(3) . . ?
C55 N44 N45 126.0(4) . . ?
C55 N44 H74 117.0 . . ?
N45 N44 H74 117.0 . . ?
C56 N45 N44 115.0(4) . . ?
C56 N45 Ni5 116.1(3) . . ?
N44 N45 Ni5 128.8(3) . . ?
C56 N46 H19 120.0 . . ?
C56 N46 H20 120.0 . . ?
H19 N46 H20 120.0 . . ?
C57 N47 C58 114.7(5) . . ?
C60 N48 C57 115.2(4) . . ?
C60 N48 Ni5 131.4(3) . . ?
C57 N48 Ni5 113.4(3) . . ?
C61 N49 C64 114.0(4) . . ?
C61 N49 Ni5 130.2(3) . . ?
C64 N49 Ni5 115.7(3) . . ?
C64 N50 C63 116.1(5) . . ?
C65 N51 H21 120.0 . . ?
C65 N51 H22 120.0 . . ?
H21 N51 H22 120.0 . . ?
C65 N52 N53 114.5(3) . . ?
C65 N52 Ni5 117.9(3) . . ?
N53 N52 Ni5 127.3(3) . . ?
C66 N53 N52 121.3(3) . . ?
C66 N53 H75 119.3 . . ?
N52 N53 H75 119.3 . . ?
N55 N54 C67 111.0(3) . . ?
N55 N54 H23 124.5 . . ?
C67 N54 H23 124.5 . . ?
N54 N55 C69 106.2(3) . . ?
N54 N55 Ni6 126.0(2) . . ?
C69 N55 Ni6 127.5(3) . . ?
C70 N56 N57 125.7(4) . . ?
C70 N56 H76 117.1 . . ?
N57 N56 H76 117.1 . . ?
C71 N57 N56 116.5(4) . . ?
C71 N57 Ni6 115.3(3) . . ?
N56 N57 Ni6 127.9(3) . . ?
C71 N58 H24 120.0 . . ?
C71 N58 H25 120.0 . . ?
H24 N58 H25 120.0 . . ?
C72 N59 C73 115.9(4) . . ?
C75 N60 C72 116.1(4) . . ?
C75 N60 Ni6 130.9(3) . . ?
C72 N60 Ni6 113.0(3) . . ?
C76 N61 C79 117.5(4) . . ?
C76 N61 Ni6 127.7(4) . . ?
C79 N61 Ni6 114.7(3) . . ?
C79 N62 C78 115.4(5) . . ?
C80 N63 H27 120.0 . . ?
C80 N63 H28 120.0 . . ?
H27 N63 H28 120.0 . . ?
C80 N64 N65 112.9(3) . . ?
C80 N64 Ni6 118.1(3) . . ?
N65 N64 Ni6 128.5(3) . . ?
C81 N65 N64 120.5(3) . . ?
C81 N65 H77 119.8 . . ?
N64 N65 H77 119.8 . . ?
N67 N66 C82 111.7(3) . . ?
N67 N66 H29 124.1 . . ?
C82 N66 H29 124.1 . . ?
N66 N67 C84 105.6(3) . . ?
N66 N67 Ni4 126.0(2) . . ?
C84 N67 Ni4 127.9(3) . . ?
C85 N68 N69 125.9(4) . . ?
C85 N68 H78 117.1 . . ?
N69 N68 H78 117.1 . . ?
C86 N69 N68 115.3(3) . . ?
C86 N69 Ni4 116.1(3) . . ?
N68 N69 Ni4 128.6(2) . . ?
C86 N70 H30 120.0 . . ?
C86 N70 H31 120.0 . . ?
H30 N70 H31 120.0 . . ?
C87 N71 C88 115.6(4) . . ?
C87 N72 C90 116.7(4) . . ?
C87 N72 Ni4 113.4(3) . . ?
C90 N72 Ni4 129.9(3) . . ?
N1 C1 C2 119.1(5) . . ?
N1 C1 H32 120.5 . . ?
C2 C1 H32 120.5 . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 H33 120.9 . . ?
C1 C2 H33 120.9 . . ?
N2 C3 C2 123.8(6) . . ?
N2 C3 H34 118.1 . . ?
C2 C3 H34 118.1 . . ?
N2 C4 N1 128.0(4) . . ?
N2 C4 C5 116.7(4) . . ?
N1 C4 C5 115.3(4) . . ?
N3 C5 N4 125.7(4) . . ?
N3 C5 C4 119.5(4) . . ?
N4 C5 C4 114.8(3) . . ?
O1 C6 N5 123.8(4) . . ?
O1 C6 C7 120.5(3) . . ?
N5 C6 C7 115.7(3) . . ?
N6 C7 C8 107.8(3) . . ?
N6 C7 C6 117.9(3) . . ?
C8 C7 C6 134.3(3) . . ?
C7 C8 C9 104.7(3) . . ?
C7 C8 H35 127.6 . . ?
C9 C8 H35 127.6 . . ?
N7 C9 C8 110.3(4) . . ?
N7 C9 C10 125.3(4) . . ?
C8 C9 C10 124.3(4) . . ?
O2 C10 N8 119.5(4) . . ?
O2 C10 C9 116.7(4) . . ?
N8 C10 C9 123.7(4) . . ?
N9 C11 N10 128.5(4) . . ?
N9 C11 C12 114.3(4) . . ?
N10 C11 C12 117.2(4) . . ?
N11 C12 N12 127.3(4) . . ?
N11 C12 C11 116.8(4) . . ?
N12 C12 C11 115.9(4) . . ?
N11 C13 C14 121.9(4) . . ?
N11 C13 H36 119.0 . . ?
C14 C13 H36 119.0 . . ?
C15 C14 C13 117.7(4) . . ?
C15 C14 H37 121.1 . . ?
C13 C14 H37 121.1 . . ?
N12 C15 C14 121.6(4) . . ?
N12 C15 H38 119.2 . . ?
C14 C15 H38 119.2 . . ?
N13 C16 C17 120.9(5) . . ?
N13 C16 H39 119.5 . . ?
C17 C16 H39 119.5 . . ?
C16 C17 C18 117.2(4) . . ?
C16 C17 H40 121.4 . . ?
C18 C17 H40 121.4 . . ?
N14 C18 C17 121.2(5) . . ?
N14 C18 H41 119.4 . . ?
C17 C18 H41 119.4 . . ?
N13 C19 N14 128.3(4) . . ?
N13 C19 C20 116.0(4) . . ?
N14 C19 C20 115.7(4) . . ?
N15 C20 N16 127.8(4) . . ?
N15 C20 C19 118.9(4) . . ?
N16 C20 C19 113.3(3) . . ?
O3 C21 N17 123.5(3) . . ?
O3 C21 C22 120.2(3) . . ?
N17 C21 C22 116.2(3) . . ?
N18 C22 C23 107.4(3) . . ?
N18 C22 C21 117.5(3) . . ?
C23 C22 C21 135.1(4) . . ?
C22 C23 C24 105.1(3) . . ?
C22 C23 H42 127.4 . . ?
C24 C23 H42 127.4 . . ?
N19 C24 C23 110.7(3) . . ?
N19 C24 C25 125.5(4) . . ?
C23 C24 C25 123.7(4) . . ?
O4 C25 N20 118.5(4) . . ?
O4 C25 C24 118.4(4) . . ?
N20 C25 C24 123.0(4) . . ?
N21 C26 N22 128.4(4) . . ?
N21 C26 C27 114.0(4) . . ?
N22 C26 C27 117.5(4) . . ?
N24 C27 N23 127.0(4) . . ?
N24 C27 C26 116.3(4) . . ?
N23 C27 C26 116.4(4) . . ?
N23 C28 C29 123.5(5) . . ?
N23 C28 H43 118.3 . . ?
C29 C28 H43 118.3 . . ?
C28 C29 C30 117.3(5) . . ?
C28 C29 H44 121.3 . . ?
C30 C29 H44 121.3 . . ?
N24 C30 C29 119.9(5) . . ?
N24 C30 H45 120.0 . . ?
C29 C30 H45 120.0 . . ?
N25 C31 C32 121.3(5) . . ?
N25 C31 H46 119.3 . . ?
C32 C31 H46 119.3 . . ?
C33 C32 C31 117.3(5) . . ?
C33 C32 H47 121.3 . . ?
C31 C32 H47 121.3 . . ?
C32 C33 N26 124.1(5) . . ?
C32 C33 H48 118.0 . . ?
N26 C33 H48 118.0 . . ?
N25 C34 N26 127.8(4) . . ?
N25 C34 C35 115.2(4) . . ?
N26 C34 C35 116.9(4) . . ?
N28 C35 N27 127.6(4) . . ?
N28 C35 C34 115.1(4) . . ?
N27 C35 C34 117.3(4) . . ?
O5 C36 N29 123.9(4) . . ?
O5 C36 C37 119.5(4) . . ?
N29 C36 C37 116.6(3) . . ?
N30 C37 C38 107.0(4) . . ?
N30 C37 C36 118.9(3) . . ?
C38 C37 C36 134.1(4) . . ?
C37 C38 C39 104.7(4) . . ?
C37 C38 H49 127.7 . . ?
C39 C38 H49 127.7 . . ?
N31 C39 C38 110.9(4) . . ?
N31 C39 C40 125.3(4) . . ?
C38 C39 C40 123.8(4) . . ?
O6 C40 N32 119.3(5) . . ?
O6 C40 C39 116.5(5) . . ?
N32 C40 C39 124.2(4) . . ?
N33 C41 N34 129.1(4) . . ?
N33 C41 C42 115.3(4) . . ?
N34 C41 C42 115.6(4) . . ?
N35 C42 N36 126.4(4) . . ?
N35 C42 C41 117.9(4) . . ?
N36 C42 C41 115.6(4) . . ?
N35 C43 C44 121.8(4) . . ?
N35 C43 H50 119.1 . . ?
C44 C43 H50 119.1 . . ?
C45 C44 C43 116.7(4) . . ?
C45 C44 H51 121.6 . . ?
C43 C44 H51 121.6 . . ?
N36 C45 C44 122.6(4) . . ?
N36 C45 H52 118.7 . . ?
C44 C45 H52 118.7 . . ?
N37 C46 C47 120.6(5) . . ?
N37 C46 H53 119.7 . . ?
C47 C46 H53 119.7 . . ?
C46 C47 C48 117.3(5) . . ?
C46 C47 H54 121.4 . . ?
C48 C47 H54 121.4 . . ?
N38 C48 C47 122.3(5) . . ?
N38 C48 H55 118.9 . . ?
C47 C48 H55 118.9 . . ?
N37 C49 N38 127.2(4) . . ?
N37 C49 C50 116.0(4) . . ?
N38 C49 C50 116.9(4) . . ?
N40 C50 N39 127.2(4) . . ?
N40 C50 C49 115.0(4) . . ?
N39 C50 C49 117.7(4) . . ?
O11 C51 N41 122.4(3) . . ?
O11 C51 C52 120.1(3) . . ?
N41 C51 C52 117.4(3) . . ?
N42 C52 C53 107.5(3) . . ?
N42 C52 C51 118.9(3) . . ?
C53 C52 C51 133.5(4) . . ?
C52 C53 C54 103.9(4) . . ?
C52 C53 H56 128.0 . . ?
C54 C53 H56 128.0 . . ?
N43 C54 C53 111.3(4) . . ?
N43 C54 C55 125.3(4) . . ?
C53 C54 C55 123.3(4) . . ?
O12 C55 N44 118.3(4) . . ?
O12 C55 C54 118.3(4) . . ?
N44 C55 C54 123.4(4) . . ?
N45 C56 N46 130.0(5) . . ?
N45 C56 C57 115.4(4) . . ?
N46 C56 C57 114.5(4) . . ?
N47 C57 N48 127.5(4) . . ?
N47 C57 C56 116.6(4) . . ?
N48 C57 C56 115.9(4) . . ?
N47 C58 C59 123.4(5) . . ?
N47 C58 H57 118.3 . . ?
C59 C58 H57 118.3 . . ?
C58 C59 C60 115.3(5) . . ?
C58 C59 H58 122.3 . . ?
C60 C59 H58 122.3 . . ?
N48 C60 C59 123.9(5) . . ?
N48 C60 H59 118.1 . . ?
C59 C60 H59 118.1 . . ?
C62 C61 N49 123.6(5) . . ?
C62 C61 H60 118.2 . . ?
N49 C61 H60 118.2 . . ?
C61 C62 C63 117.1(5) . . ?
C61 C62 H61 121.4 . . ?
C63 C62 H61 121.4 . . ?
N50 C63 C62 120.8(5) . . ?
N50 C63 H62 119.6 . . ?
C62 C63 H62 119.6 . . ?
N50 C64 N49 128.4(4) . . ?
N50 C64 C65 117.3(4) . . ?
N49 C64 C65 114.3(4) . . ?
N51 C65 N52 128.8(4) . . ?
N51 C65 C64 117.4(4) . . ?
N52 C65 C64 113.8(4) . . ?
O13 C66 N53 122.7(3) . . ?
O13 C66 C67 120.8(3) . . ?
N53 C66 C67 116.4(3) . . ?
N54 C67 C68 107.6(3) . . ?
N54 C67 C66 118.2(3) . . ?
C68 C67 C66 134.1(4) . . ?
C67 C68 C69 104.6(4) . . ?
C67 C68 H63 127.7 . . ?
C69 C68 H63 127.7 . . ?
N55 C69 C68 110.5(4) . . ?
N55 C69 C70 125.8(4) . . ?
C68 C69 C70 123.5(4) . . ?
O14 C70 N56 118.6(4) . . ?
O14 C70 C69 116.6(4) . . ?
N56 C70 C69 124.3(4) . . ?
N57 C71 N58 126.9(5) . . ?
N57 C71 C72 116.6(4) . . ?
N58 C71 C72 116.5(4) . . ?
N59 C72 N60 125.9(4) . . ?
N59 C72 C71 117.9(4) . . ?
N60 C72 C71 116.1(4) . . ?
C74 C73 N59 122.1(4) . . ?
C74 C73 H64 119.0 . . ?
N59 C73 H64 119.0 . . ?
C73 C74 C75 118.1(4) . . ?
C73 C74 H65 121.0 . . ?
C75 C74 H65 121.0 . . ?
N60 C75 C74 121.9(4) . . ?
N60 C75 H66 119.0 . . ?
C74 C75 H66 119.0 . . ?
N61 C76 C77 119.9(5) . . ?
N61 C76 H67 120.1 . . ?
C77 C76 H67 120.1 . . ?
C76 C77 C78 117.4(5) . . ?
C76 C77 H68 121.3 . . ?
C78 C77 H68 121.3 . . ?
N62 C78 C77 122.2(6) . . ?
N62 C78 H69 118.9 . . ?
C77 C78 H69 118.9 . . ?
N62 C79 N61 127.6(4) . . ?
N62 C79 C80 117.1(4) . . ?
N61 C79 C80 115.3(4) . . ?
N64 C80 N63 128.0(4) . . ?
N64 C80 C79 114.3(3) . . ?
N63 C80 C79 117.7(4) . . ?
O15 C81 N65 124.4(4) . . ?
O15 C81 C82 120.5(3) . . ?
N65 C81 C82 115.1(3) . . ?
N66 C82 C83 107.4(3) . . ?
N66 C82 C81 118.4(3) . . ?
C83 C82 C81 134.2(4) . . ?
C82 C83 C84 104.8(4) . . ?
C82 C83 H70 127.6 . . ?
C84 C83 H70 127.6 . . ?
N67 C84 C83 110.4(3) . . ?
N67 C84 C85 125.4(4) . . ?
C83 C84 C85 124.1(4) . . ?
O16 C85 N68 118.0(4) . . ?
O16 C85 C84 118.1(4) . . ?
N68 C85 C84 123.8(4) . . ?
N69 C86 N70 128.9(4) . . ?
N69 C86 C87 114.7(4) . . ?
N70 C86 C87 116.4(4) . . ?
N71 C87 N72 126.1(4) . . ?
N71 C87 C86 117.5(4) . . ?
N72 C87 C86 116.5(4) . . ?
N71 C88 C89 124.0(4) . . ?
N71 C88 H71 118.0 . . ?
C89 C88 H71 118.0 . . ?
C88 C89 C90 117.3(4) . . ?
C88 C89 H72 121.4 . . ?
C90 C89 H72 121.4 . . ?
N72 C90 C89 120.4(4) . . ?
N72 C90 H73 119.8 . . ?
C89 C90 H73 119.8 . . ?
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 N33 2.041(3) . ?
Ni1 N4 2.051(3) . ?
Ni1 N31 2.067(3) . ?
Ni1 O7 2.068(4) . ?
Ni1 N36 2.072(3) . ?
Ni1 N1 2.091(4) . ?
Ni2 N7 2.042(3) . ?
Ni2 N16 2.061(3) . ?
Ni2 N12 2.065(3) . ?
Ni2 N9 2.072(3) . ?
Ni2 O8 2.076(3) . ?
Ni2 N13 2.105(4) . ?
Ni3 N19 2.052(3) . ?
Ni3 O9 2.061(3) . ?
Ni3 N21 2.073(4) . ?
Ni3 N28 2.074(4) . ?
Ni3 N25 2.081(3) . ?
Ni3 N24 2.090(3) . ?
Ni4 N67 2.047(3) . ?
Ni4 N40 2.060(3) . ?
Ni4 N69 2.063(3) . ?
Ni4 N72 2.064(3) . ?
Ni4 O17 2.073(3) . ?
Ni4 N37 2.097(4) . ?
Ni5 N45 2.059(4) . ?
Ni5 N52 2.066(4) . ?
Ni5 O18 2.067(3) . ?
Ni5 N43 2.071(3) . ?
Ni5 N48 2.075(3) . ?
Ni5 N49 2.081(3) . ?
Ni6 O19 2.063(4) . ?
Ni6 N57 2.064(4) . ?
Ni6 N64 2.066(3) . ?
Ni6 N55 2.069(3) . ?
Ni6 N60 2.097(3) . ?
Ni6 N61 2.115(4) . ?
Cl1 O24 1.401(4) . ?
Cl1 O23 1.419(4) . ?
Cl1 O22 1.428(5) . ?
Cl1 O21 1.450(5) . ?
Cl2 O28 1.334(7) . ?
Cl2 O25 1.394(6) . ?
Cl2 O26 1.411(10) . ?
Cl2 O27 1.454(6) . ?
Cl3 O29 1.392(4) . ?
Cl3 O30 1.393(6) . ?
Cl3 O31 1.424(5) . ?
Cl3 O32 1.433(5) . ?
Cl4 O34 1.411(4) . ?
Cl4 O33 1.428(3) . ?
Cl4 O35 1.429(4) . ?
Cl4 O36 1.444(4) . ?
Cl5 O38 1.384(4) . ?
Cl5 O39 1.404(4) . ?
Cl5 O37 1.429(4) . ?
Cl5 O40 1.458(4) . ?
Cl6 O42 1.409(4) . ?
Cl6 O44 1.423(4) . ?
Cl6 O41 1.439(4) . ?
Cl6 O43 1.464(3) . ?
Cl7 O47 1.388(4) . ?
Cl7 O46 1.404(4) . ?
Cl7 O45 1.425(4) . ?
Cl7 O48 1.492(4) . ?
Cl8 O50 1.369(7) . ?
Cl8 O51 1.389(7) . ?
Cl8 O52 1.418(4) . ?
Cl8 O49 1.489(6) . ?
Cl9 O53 1.393(5) . ?
Cl9 O54 1.400(10) . ?
Cl9 O55 1.445(4) . ?
Cl9 O56 1.474(10) . ?
O1 C6 1.230(5) . ?
O2 C10 1.236(5) . ?
O3 C21 1.246(5) . ?
O4 C25 1.238(5) . ?
O5 C36 1.249(5) . ?
O6 C40 1.235(6) . ?
O11 C51 1.247(5) . ?
O12 C55 1.240(6) . ?
O13 C66 1.232(4) . ?
O14 C70 1.250(6) . ?
O15 C81 1.237(5) . ?
O16 C85 1.252(5) . ?
N1 C4 1.334(6) . ?
N1 C1 1.347(6) . ?
N2 C3 1.312(8) . ?
N2 C4 1.312(6) . ?
N3 C5 1.327(5) . ?
N3 H1 0.8800 . ?
N3 H2 0.8800 . ?
N4 C5 1.332(5) . ?
N4 N5 1.394(4) . ?
N5 C6 1.338(5) . ?
N5 H79 0.8800 . ?
N6 N7 1.332(4) . ?
N6 C7 1.350(5) . ?
N6 H3 0.8800 . ?
N7 C9 1.365(5) . ?
N8 C10 1.315(5) . ?
N8 N9 1.403(5) . ?
N8 H80 0.8800 . ?
N9 C11 1.310(5) . ?
N10 C11 1.338(5) . ?
N10 H4 0.8800 . ?
N10 H5 0.8800 . ?
N11 C12 1.322(5) . ?
N11 C13 1.331(6) . ?
N12 C12 1.333(5) . ?
N12 C15 1.348(5) . ?
N13 C19 1.307(5) . ?
N13 C16 1.335(5) . ?
N14 C18 1.327(6) . ?
N14 C19 1.331(6) . ?
N15 C20 1.322(5) . ?
N15 H6 0.8800 . ?
N15 H7 0.8800 . ?
N16 C20 1.327(5) . ?
N16 N17 1.410(4) . ?
N17 C21 1.332(5) . ?
N17 H81 0.8800 . ?
N18 N19 1.351(4) . ?
N18 C22 1.358(5) . ?
N18 H8 0.8800 . ?
N19 C24 1.355(5) . ?
N20 C25 1.353(6) . ?
N20 N21 1.385(5) . ?
N20 H82 0.8800 . ?
N21 C26 1.295(5) . ?
N22 C26 1.336(6) . ?
N22 H9 0.8800 . ?
N22 H10 0.8800 . ?
N23 C28 1.315(7) . ?
N23 C27 1.337(5) . ?
N24 C27 1.316(5) . ?
N24 C30 1.345(5) . ?
N25 C34 1.327(6) . ?
N25 C31 1.351(6) . ?
N26 C34 1.333(6) . ?
N26 C33 1.364(7) . ?
N27 C35 1.332(6) . ?
N27 H11 0.8800 . ?
N27 H12 0.8800 . ?
N28 C35 1.309(5) . ?
N28 N29 1.403(5) . ?
N29 C36 1.328(5) . ?
N29 H83 0.8800 . ?
N30 N31 1.322(4) . ?
N30 C37 1.349(5) . ?
N30 H13 0.8800 . ?
N31 C39 1.334(5) . ?
N32 C40 1.334(7) . ?
N32 N33 1.392(5) . ?
N32 H84 0.8800 . ?
N33 C41 1.307(6) . ?
N34 C41 1.334(6) . ?
N34 H14 0.8800 . ?
N34 H15 0.8800 . ?
N35 C42 1.319(6) . ?
N35 C43 1.326(6) . ?
N36 C42 1.333(5) . ?
N36 C45 1.349(5) . ?
N37 C49 1.322(5) . ?
N37 C46 1.346(5) . ?
N38 C49 1.328(6) . ?
N38 C48 1.330(7) . ?
N39 C50 1.338(6) . ?
N39 H16 0.8800 . ?
N39 H17 0.8800 . ?
N40 C50 1.317(6) . ?
N40 N41 1.416(4) . ?
N41 C51 1.325(5) . ?
N41 H26 0.8800 . ?
N42 C52 1.332(5) . ?
N42 N43 1.340(4) . ?
N42 H18 0.8800 . ?
N43 C54 1.327(5) . ?
N44 C55 1.346(5) . ?
N44 N45 1.392(5) . ?
N44 H74 0.8800 . ?
N45 C56 1.289(5) . ?
N46 C56 1.346(6) . ?
N46 H19 0.8800 . ?
N46 H20 0.8800 . ?
N47 C57 1.330(5) . ?
N47 C58 1.341(7) . ?
N48 C60 1.311(6) . ?
N48 C57 1.339(6) . ?
N49 C61 1.346(5) . ?
N49 C64 1.349(6) . ?
N50 C64 1.322(6) . ?
N50 C63 1.327(7) . ?
N51 C65 1.309(6) . ?
N51 H21 0.8800 . ?
N51 H22 0.8800 . ?
N52 C65 1.312(6) . ?
N52 N53 1.404(4) . ?
N53 C66 1.339(5) . ?
N53 H75 0.8800 . ?
N54 N55 1.323(4) . ?
N54 C67 1.355(5) . ?
N54 H23 0.8800 . ?
N55 C69 1.333(5) . ?
N56 C70 1.316(6) . ?
N56 N57 1.400(5) . ?
N56 H76 0.8800 . ?
N57 C71 1.305(6) . ?
N58 C71 1.340(6) . ?
N58 H24 0.8800 . ?
N58 H25 0.8800 . ?
N59 C72 1.305(6) . ?
N59 C73 1.367(6) . ?
N60 C75 1.322(5) . ?
N60 C72 1.345(6) . ?
N61 C76 1.308(6) . ?
N61 C79 1.327(6) . ?
N62 C79 1.296(6) . ?
N62 C78 1.316(7) . ?
N63 C80 1.299(6) . ?
N63 H27 0.8800 . ?
N63 H28 0.8800 . ?
N64 C80 1.299(5) . ?
N64 N65 1.412(4) . ?
N65 C81 1.342(5) . ?
N65 H77 0.8800 . ?
N66 N67 1.330(4) . ?
N66 C82 1.351(5) . ?
N66 H29 0.8800 . ?
N67 C84 1.360(5) . ?
N68 C85 1.347(5) . ?
N68 N69 1.383(5) . ?
N68 H78 0.8800 . ?
N69 C86 1.300(5) . ?
N70 C86 1.321(6) . ?
N70 H30 0.8800 . ?
N70 H31 0.8800 . ?
N71 C87 1.329(5) . ?
N71 C88 1.335(6) . ?
N72 C87 1.341(5) . ?
N72 C90 1.350(5) . ?
C1 C2 1.418(9) . ?
C1 H32 0.9500 . ?
C2 C3 1.328(9) . ?
C2 H33 0.9500 . ?
C3 H34 0.9500 . ?
C4 C5 1.469(6) . ?
C6 C7 1.474(5) . ?
C7 C8 1.369(6) . ?
C8 C9 1.401(6) . ?
C8 H35 0.9500 . ?
C9 C10 1.492(6) . ?
C11 C12 1.495(6) . ?
C13 C14 1.393(7) . ?
C13 H36 0.9500 . ?
C14 C15 1.353(6) . ?
C14 H37 0.9500 . ?
C15 H38 0.9500 . ?
C16 C17 1.386(7) . ?
C16 H39 0.9500 . ?
C17 C18 1.414(8) . ?
C17 H40 0.9500 . ?
C18 H41 0.9500 . ?
C19 C20 1.506(5) . ?
C21 C22 1.486(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.397(5) . ?
C23 H42 0.9500 . ?
C24 C25 1.456(6) . ?
C26 C27 1.500(6) . ?
C28 C29 1.377(8) . ?
C28 H43 0.9500 . ?
C29 C30 1.383(6) . ?
C29 H44 0.9500 . ?
C30 H45 0.9500 . ?
C31 C32 1.365(7) . ?
C31 H46 0.9500 . ?
C32 C33 1.356(8) . ?
C32 H47 0.9500 . ?
C33 H48 0.9500 . ?
C34 C35 1.487(6) . ?
C36 C37 1.467(6) . ?
C37 C38 1.362(6) . ?
C38 C39 1.396(6) . ?
C38 H49 0.9500 . ?
C39 C40 1.478(7) . ?
C41 C42 1.481(6) . ?
C43 C44 1.387(7) . ?
C43 H50 0.9500 . ?
C44 C45 1.363(6) . ?
C44 H51 0.9500 . ?
C45 H52 0.9500 . ?
C46 C47 1.379(7) . ?
C46 H53 0.9500 . ?
C47 C48 1.395(8) . ?
C47 H54 0.9500 . ?
C48 H55 0.9500 . ?
C49 C50 1.481(6) . ?
C51 C52 1.469(5) . ?
C52 C53 1.383(6) . ?
C53 C54 1.395(5) . ?
C53 H56 0.9500 . ?
C54 C55 1.471(6) . ?
C56 C57 1.491(7) . ?
C58 C59 1.375(8) . ?
C58 H57 0.9500 . ?
C59 C60 1.387(7) . ?
C59 H58 0.9500 . ?
C60 H59 0.9500 . ?
C61 C62 1.344(8) . ?
C61 H60 0.9500 . ?
C62 C63 1.432(9) . ?
C62 H61 0.9500 . ?
C63 H62 0.9500 . ?
C64 C65 1.518(6) . ?
C66 C67 1.474(5) . ?
C67 C68 1.361(6) . ?
C68 C69 1.397(6) . ?
C68 H63 0.9500 . ?
C69 C70 1.465(6) . ?
C71 C72 1.462(6) . ?
C73 C74 1.320(7) . ?
C73 H64 0.9500 . ?
C74 C75 1.374(6) . ?
C74 H65 0.9500 . ?
C75 H66 0.9500 . ?
C76 C77 1.382(9) . ?
C76 H67 0.9500 . ?
C77 C78 1.388(9) . ?
C77 H68 0.9500 . ?
C78 H69 0.9500 . ?
C79 C80 1.520(6) . ?
C81 C82 1.472(5) . ?
C82 C83 1.384(5) . ?
C83 C84 1.390(6) . ?
C83 H70 0.9500 . ?
C84 C85 1.466(6) . ?
C86 C87 1.494(6) . ?
C88 C89 1.341(7) . ?
C88 H71 0.9500 . ?
C89 C90 1.401(6) . ?
C89 H72 0.9500 . ?
C90 H73 0.9500 . ?
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
_platon_squeeze_void_content
1 0.117 0.345 -0.017 5405 700 ' '
