#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015542.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_7015542
loop_
_publ_author_name
'Katsenis, Athanassios D.'
'Kessler, Vadim G.'
'Papaefstathiou, Giannis S.'
_publ_section_title
;
 High-spin Ni(II) clusters: triangles and planar tetranuclear
 complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4590
_journal_page_last               4598
_journal_paper_doi               10.1039/c0dt01705a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C50 H50.5 I1.5 N8.5 Ni3 O11.5'
_chemical_formula_weight         1320.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.010(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0128(12)
_cell_length_b                   15.6980(7)
_cell_length_c                   15.7309(7)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      3.11
_cell_volume                     5820.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART Apex2 CCD'
_diffrn_measurement_method       'Omega scan'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33783
_diffrn_reflns_theta_full        24.28
_diffrn_reflns_theta_max         24.28
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.7356
_exptl_absorpt_correction_T_min  0.5687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2662
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9334
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0781P)²+54.4382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                7202
_reflns_number_total             9334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01705a.txt
_cod_data_source_block           tdk647ma
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z 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      P2(1)/c
_cod_original_formula_sum        'C50 H50.50 I1.50 N8.50 Ni3 O11.50'
_cod_database_code               7015542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.18957(4) 0.98339(6) -0.26451(6) 0.0311(2) Uani 1 1 d . . .
Ni2 Ni 0.30990(4) 1.05406(6) -0.16618(6) 0.0341(3) Uani 1 1 d . . .
Ni3 Ni 0.25491(5) 0.90937(8) -0.11457(7) 0.0504(3) Uani 1 1 d . . .
I1 I 0.39025(4) 0.05967(6) 0.37334(7) 0.0919(3) Uani 1 1 d . . .
I2A I 0.0984(6) 0.4532(8) -0.1873(16) 0.342(19) Uani 0.327(6) 1 d P . .
I2B I 0.1033(2) 0.4617(3) -0.2304(7) 0.121(3) Uani 0.327(6) 1 d P . .
N1 N 0.2147(3) 1.0473(4) -0.3669(4) 0.0370(15) Uani 1 1 d . . .
N2 N 0.3750(3) 1.0321(5) -0.2305(5) 0.0446(17) Uani 1 1 d . . .
N3 N 0.1515(3) 0.8818(4) -0.3383(4) 0.0382(15) Uani 1 1 d . . .
N4 N 0.2513(3) 0.7825(5) -0.1245(4) 0.0456(17) Uani 1 1 d . . .
N5 N 0.1238(3) 1.0617(4) -0.2528(4) 0.0391(15) Uani 1 1 d . . .
N6 N 0.2801(3) 1.1666(4) -0.2291(4) 0.0411(16) Uani 1 1 d . . .
N7 N 0.3519(3) 1.1151(4) -0.0551(4) 0.0427(16) Uani 1 1 d . . .
N8 N 0.2582(3) 0.9226(5) 0.0137(4) 0.0462(17) Uani 1 1 d . . .
O1 O 0.2733(2) 0.9509(3) -0.2480(3) 0.0347(12) Uani 1 1 d . . .
O2 O 0.2879(3) 0.8798(4) -0.3731(4) 0.0520(16) Uani 1 1 d . . .
O3 O 0.1751(2) 0.9005(3) -0.1704(3) 0.0345(12) Uani 1 1 d . . .
O4 O 0.1071(2) 0.7980(4) -0.1565(4) 0.0449(14) Uani 1 1 d . . .
O5 O 0.2272(2) 1.0546(3) -0.1533(3) 0.0310(11) Uani 1 1 d . . .
O6 O 0.2093(3) 1.1728(3) -0.0738(3) 0.0466(14) Uani 1 1 d . . .
O7 O 0.3321(2) 0.9526(3) -0.0834(3) 0.0389(12) Uani 1 1 d . . .
O8 O 0.3987(3) 0.9157(4) 0.0382(4) 0.0616(18) Uani 1 1 d . . .
C1 C 0.1843(4) 1.1050(6) -0.4194(6) 0.052(2) Uani 1 1 d . . .
H1 H 0.1488 1.1207 -0.4091 0.062 Uiso 1 1 calc R . .
C2 C 0.2035(5) 1.1416(6) -0.4876(6) 0.062(3) Uani 1 1 d . . .
H2 H 0.1820 1.1829 -0.5215 0.074 Uiso 1 1 calc R . .
C3 C 0.2544(5) 1.1167(6) -0.5048(6) 0.063(3) Uani 1 1 d . . .
H3 H 0.2674 1.1399 -0.5517 0.076 Uiso 1 1 calc R . .
C4 C 0.2865(4) 1.0575(5) -0.4533(5) 0.048(2) Uani 1 1 d . . .
H4 H 0.3217 1.0408 -0.4638 0.058 Uiso 1 1 calc R . .
C5 C 0.2647(4) 1.0228(5) -0.3845(5) 0.0406(19) Uani 1 1 d . . .
C6 C 0.2957(4) 0.9551(5) -0.3230(5) 0.0408(19) Uani 1 1 d . . .
C7 C 0.3596(4) 0.9779(6) -0.2992(6) 0.047(2) Uani 1 1 d . . .
C8 C 0.3987(5) 0.9505(8) -0.3477(8) 0.073(3) Uani 1 1 d . . .
H8 H 0.3877 0.9139 -0.3944 0.088 Uiso 1 1 calc R . .
C9 C 0.4542(6) 0.9783(11) -0.3259(10) 0.099(5) Uani 1 1 d . . .
H9 H 0.4812 0.9606 -0.3573 0.119 Uiso 1 1 calc R . .
C10 C 0.4686(5) 1.0325(10) -0.2567(10) 0.090(4) Uani 1 1 d . . .
H10 H 0.5056 1.0525 -0.2411 0.108 Uiso 1 1 calc R . .
C11 C 0.4280(4) 1.0573(7) -0.2104(7) 0.062(3) Uani 1 1 d . . .
H11 H 0.4386 1.0932 -0.1631 0.074 Uiso 1 1 calc R . .
C12 C 0.3050(6) 0.8033(6) -0.3242(7) 0.076(3) Uani 1 1 d . . .
H12A H 0.2983 0.7548 -0.3620 0.114 Uiso 1 1 calc R . .
H12B H 0.2835 0.7975 -0.2790 0.114 Uiso 1 1 calc R . .
H12C H 0.3447 0.8066 -0.2991 0.114 Uiso 1 1 calc R . .
C13 C 0.1381(4) 0.8801(6) -0.4242(5) 0.054(2) Uani 1 1 d . . .
H13 H 0.1472 0.9270 -0.4551 0.065 Uiso 1 1 calc R . .
C14 C 0.1111(5) 0.8110(7) -0.4698(6) 0.062(3) Uani 1 1 d . . .
H14 H 0.1029 0.8110 -0.5300 0.075 Uiso 1 1 calc R . .
C15 C 0.0969(4) 0.7428(6) -0.4239(6) 0.060(3) Uani 1 1 d . . .
H15 H 0.0779 0.6964 -0.4525 0.072 Uiso 1 1 calc R . .
C16 C 0.1112(4) 0.7439(6) -0.3344(6) 0.046(2) Uani 1 1 d . . .
H16 H 0.1022 0.6979 -0.3023 0.056 Uiso 1 1 calc R . .
C17 C 0.1391(3) 0.8145(5) -0.2929(5) 0.0365(17) Uani 1 1 d . . .
C18 C 0.1554(3) 0.8202(5) -0.1944(5) 0.0354(17) Uani 1 1 d . . .
C19 C 0.1993(4) 0.7525(5) -0.1558(5) 0.0374(18) Uani 1 1 d . . .
C20 C 0.1869(4) 0.6664(5) -0.1510(6) 0.050(2) Uani 1 1 d . . .
H20 H 0.1507 0.6456 -0.1724 0.060 Uiso 1 1 calc R . .
C21 C 0.2304(6) 0.6126(6) -0.1131(6) 0.065(3) Uani 1 1 d . . .
H21 H 0.2230 0.5548 -0.1084 0.077 Uiso 1 1 calc R . .
C22 C 0.2827(5) 0.6416(7) -0.0833(7) 0.064(3) Uani 1 1 d . . .
H22 H 0.3119 0.6051 -0.0590 0.077 Uiso 1 1 calc R . .
C23 C 0.2914(4) 0.7258(7) -0.0899(6) 0.063(3) Uani 1 1 d . . .
H23 H 0.3278 0.7464 -0.0690 0.075 Uiso 1 1 calc R . .
C24 C 0.0618(4) 0.8579(7) -0.1739(8) 0.065(3) Uani 1 1 d . . .
H24A H 0.0312 0.8392 -0.1471 0.098 Uiso 1 1 calc R . .
H24B H 0.0487 0.8625 -0.2353 0.098 Uiso 1 1 calc R . .
H24C H 0.0750 0.9125 -0.1509 0.098 Uiso 1 1 calc R . .
C25 C 0.0697(4) 1.0536(6) -0.2911(6) 0.055(2) Uani 1 1 d . . .
H25 H 0.0600 1.0099 -0.3311 0.066 Uiso 1 1 calc R . .
C26 C 0.0270(4) 1.1074(8) -0.2741(8) 0.076(3) Uani 1 1 d . . .
H26 H -0.0107 1.0988 -0.3003 0.091 Uiso 1 1 calc R . .
C27 C 0.0426(4) 1.1741(8) -0.2169(9) 0.080(4) Uani 1 1 d . . .
H27 H 0.0156 1.2134 -0.2070 0.096 Uiso 1 1 calc R . .
C28 C 0.0990(4) 1.1823(6) -0.1742(7) 0.062(3) Uani 1 1 d . . .
H28 H 0.1097 1.2245 -0.1327 0.074 Uiso 1 1 calc R . .
C29 C 0.1381(3) 1.1261(5) -0.1955(5) 0.0392(18) Uani 1 1 d . . .
C30 C 0.2024(3) 1.1332(5) -0.1562(5) 0.0369(18) Uani 1 1 d . . .
C31 C 0.2317(3) 1.1953(5) -0.2089(5) 0.0381(18) Uani 1 1 d . . .
C32 C 0.2110(4) 1.2751(5) -0.2335(6) 0.050(2) Uani 1 1 d . . .
H32 H 0.1769 1.2933 -0.2198 0.060 Uiso 1 1 calc R . .
C33 C 0.2404(5) 1.3272(6) -0.2777(7) 0.065(3) Uani 1 1 d . . .
H33 H 0.2273 1.3820 -0.2927 0.077 Uiso 1 1 calc R . .
C34 C 0.2894(5) 1.2984(7) -0.3000(7) 0.063(3) Uani 1 1 d . . .
H34 H 0.3095 1.3324 -0.3320 0.076 Uiso 1 1 calc R . .
C35 C 0.3083(4) 1.2181(6) -0.2741(6) 0.051(2) Uani 1 1 d . . .
H35 H 0.3420 1.1987 -0.2884 0.061 Uiso 1 1 calc R . .
C36 C 0.1922(5) 1.1214(7) -0.0079(6) 0.068(3) Uani 1 1 d . . .
H36A H 0.1981 1.1526 0.0456 0.103 Uiso 1 1 calc R . .
H36B H 0.2143 1.0701 -0.0003 0.103 Uiso 1 1 calc R . .
H36C H 0.1527 1.1072 -0.0248 0.103 Uiso 1 1 calc R . .
C37 C 0.3655(4) 1.1984(6) -0.0472(6) 0.056(2) Uani 1 1 d . . .
H37 H 0.3517 1.2346 -0.0932 0.067 Uiso 1 1 calc R . .
C38 C 0.3989(5) 1.2323(8) 0.0257(7) 0.073(3) Uani 1 1 d . . .
H38 H 0.4070 1.2902 0.0291 0.088 Uiso 1 1 calc R . .
C39 C 0.4196(5) 1.1798(8) 0.0927(7) 0.074(3) Uani 1 1 d . . .
H39 H 0.4424 1.2014 0.1425 0.088 Uiso 1 1 calc R . .
C40 C 0.4067(4) 1.0944(7) 0.0866(6) 0.060(3) Uani 1 1 d . . .
H40 H 0.4214 1.0576 0.1316 0.072 Uiso 1 1 calc R . .
C41 C 0.3715(3) 1.0635(6) 0.0123(5) 0.0425(19) Uani 1 1 d . . .
C42 C 0.3527(3) 0.9704(6) 0.0015(5) 0.043(2) Uani 1 1 d . . .
C43 C 0.3080(4) 0.9507(5) 0.0569(5) 0.0402(19) Uani 1 1 d . . .
C44 C 0.3164(5) 0.9604(6) 0.1468(6) 0.057(2) Uani 1 1 d . . .
H44 H 0.3515 0.9777 0.1776 0.068 Uiso 1 1 calc R . .
C45 C 0.2728(6) 0.9443(7) 0.1891(7) 0.068(3) Uani 1 1 d . . .
H45 H 0.2775 0.9525 0.2486 0.082 Uiso 1 1 calc R . .
C46 C 0.2230(5) 0.9164(7) 0.1435(7) 0.069(3) Uani 1 1 d . . .
H46 H 0.1928 0.9052 0.1710 0.083 Uiso 1 1 calc R . .
C47 C 0.2174(4) 0.9046(7) 0.0557(7) 0.063(3) Uani 1 1 d . . .
H47 H 0.1835 0.8829 0.0248 0.075 Uiso 1 1 calc R . .
C48 C 0.4416(5) 0.9095(10) -0.0108(10) 0.099(4) Uani 1 1 d . . .
H48A H 0.4709 0.8723 0.0179 0.149 Uiso 1 1 calc R . .
H48B H 0.4572 0.9650 -0.0168 0.149 Uiso 1 1 calc R . .
H48C H 0.4259 0.8871 -0.0671 0.149 Uiso 1 1 calc R . .
N10 N 0.0565(13) 0.4210(18) -0.0957(19) 0.144(11) Uiso 0.68(3) 1 d PD . .
O10 O 0.087(9) 0.363(6) -0.110(15) 0.9(3) Uiso 0.327(6) 1 d PD . .
O11 O 0.071(5) 0.493(3) -0.109(6) 0.70(9) Uiso 0.68(3) 1 d PD . .
O12 O 0.0302(16) 0.410(3) -0.038(2) 0.27(2) Uiso 0.68(3) 1 d PD . .
C60 C 0.5238(19) 0.254(3) 0.835(3) 0.278(17) Uiso 1 1 d . . .
C61 C 0.4669(17) 0.838(3) 0.428(4) 0.283(18) Uiso 1 1 d D . .
O60 O 0.4635(10) 0.2577(14) 0.8140(13) 0.230(8) Uiso 1 1 d . . .
O61A O 0.433(2) 0.824(3) 0.354(3) 0.27(3) Uiso 0.52(5) 1 d PD . .
O61B O 0.427(2) 0.859(3) 0.469(3) 0.21(2) Uiso 0.48(5) 1 d PD . .
O10A O 0.0984(14) 0.483(2) -0.280(2) 0.172(17) Uiso 0.673(6) 1 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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 O1 154.3(2) . . ?
N5 Ni1 O3 94.4(2) . . ?
O1 Ni1 O3 92.7(2) . . ?
N5 Ni1 N3 104.3(3) . . ?
O1 Ni1 N3 101.4(2) . . ?
O3 Ni1 N3 78.4(2) . . ?
N5 Ni1 N1 97.1(3) . . ?
O1 Ni1 N1 78.2(2) . . ?
O3 Ni1 N1 168.1(2) . . ?
N3 Ni1 N1 95.7(3) . . ?
N5 Ni1 O5 79.9(2) . . ?
O1 Ni1 O5 76.87(19) . . ?
O3 Ni1 O5 81.00(19) . . ?
N3 Ni1 O5 159.2(2) . . ?
N1 Ni1 O5 104.0(2) . . ?
N5 Ni1 Ni3 119.35(19) . . ?
O1 Ni1 Ni3 54.11(14) . . ?
O3 Ni1 Ni3 43.83(15) . . ?
N3 Ni1 Ni3 105.43(19) . . ?
N1 Ni1 Ni3 130.38(19) . . ?
O5 Ni1 Ni3 56.48(13) . . ?
O5 Ni2 N2 154.4(3) . . ?
O5 Ni2 O7 94.6(2) . . ?
N2 Ni2 O7 93.0(2) . . ?
O5 Ni2 N7 103.9(2) . . ?
N2 Ni2 N7 101.5(3) . . ?
O7 Ni2 N7 78.4(2) . . ?
O5 Ni2 N6 77.9(2) . . ?
N2 Ni2 N6 97.7(3) . . ?
O7 Ni2 N6 168.2(2) . . ?
N7 Ni2 N6 94.4(3) . . ?
O5 Ni2 O1 76.51(19) . . ?
N2 Ni2 O1 80.9(3) . . ?
O7 Ni2 O1 79.8(2) . . ?
N7 Ni2 O1 158.2(2) . . ?
N6 Ni2 O1 106.9(2) . . ?
O5 Ni2 Ni3 57.02(14) . . ?
N2 Ni2 Ni3 116.7(2) . . ?
O7 Ni2 Ni3 43.58(16) . . ?
N7 Ni2 Ni3 107.90(19) . . ?
N6 Ni2 Ni3 132.96(19) . . ?
O1 Ni2 Ni3 53.52(13) . . ?
O7 Ni3 O3 160.5(2) . . ?
O7 Ni3 N4 113.1(3) . . ?
O3 Ni3 N4 82.5(3) . . ?
O7 Ni3 N8 81.8(3) . . ?
O3 Ni3 N8 107.8(3) . . ?
N4 Ni3 N8 100.0(3) . . ?
O7 Ni3 O1 78.1(2) . . ?
O3 Ni3 O1 87.29(19) . . ?
N4 Ni3 O1 102.8(2) . . ?
N8 Ni3 O1 154.1(2) . . ?
O7 Ni3 Ni1 114.68(16) . . ?
O3 Ni3 Ni1 46.58(14) . . ?
N4 Ni3 Ni1 109.6(2) . . ?
N8 Ni3 Ni1 134.8(2) . . ?
O1 Ni3 Ni1 45.51(13) . . ?
O7 Ni3 Ni2 46.90(15) . . ?
O3 Ni3 Ni2 113.59(15) . . ?
N4 Ni3 Ni2 142.7(2) . . ?
N8 Ni3 Ni2 105.9(2) . . ?
O1 Ni3 Ni2 48.20(13) . . ?
Ni1 Ni3 Ni2 69.16(4) . . ?
I2B I2A O10A 11.7(15) . . ?
I2B I2A O11 143(3) . . ?
O10A I2A O11 132(3) . . ?
I2B I2A N10 158.3(17) . . ?
O10A I2A N10 149.9(17) . . ?
O11 I2A N10 37.8(9) . . ?
I2B I2A O10 143(6) . . ?
O10A I2A O10 149(7) . . ?
O11 I2A O10 71(4) . . ?
N10 I2A O10 36.2(10) . . ?
I2A I2B O10A 158(3) . . ?
I2A I2B O11 26(2) . . ?
O10A I2B O11 134(3) . . ?
C5 N1 C1 118.1(7) . . ?
C5 N1 Ni1 115.2(5) . . ?
C1 N1 Ni1 126.6(6) . . ?
C11 N2 C7 118.7(8) . . ?
C11 N2 Ni2 128.8(7) . . ?
C7 N2 Ni2 112.2(5) . . ?
C13 N3 C17 119.4(7) . . ?
C13 N3 Ni1 125.3(6) . . ?
C17 N3 Ni1 115.2(5) . . ?
C19 N4 C23 117.5(8) . . ?
C19 N4 Ni3 113.8(5) . . ?
C23 N4 Ni3 127.6(7) . . ?
C25 N5 C29 118.4(7) . . ?
C25 N5 Ni1 127.5(6) . . ?
C29 N5 Ni1 114.0(5) . . ?
C31 N6 C35 118.1(7) . . ?
C31 N6 Ni2 114.0(5) . . ?
C35 N6 Ni2 126.8(6) . . ?
C41 N7 C37 117.9(7) . . ?
C41 N7 Ni2 115.2(5) . . ?
C37 N7 Ni2 126.5(6) . . ?
C47 N8 C43 119.8(8) . . ?
C47 N8 Ni3 126.2(7) . . ?
C43 N8 Ni3 113.9(6) . . ?
C6 O1 Ni1 114.3(5) . . ?
C6 O1 Ni2 107.0(4) . . ?
Ni1 O1 Ni2 99.7(2) . . ?
C6 O1 Ni3 162.5(5) . . ?
Ni1 O1 Ni3 80.38(17) . . ?
Ni2 O1 Ni3 78.28(16) . . ?
C6 O2 C12 113.9(7) . . ?
C18 O3 Ni3 116.5(5) . . ?
C18 O3 Ni1 118.7(4) . . ?
Ni3 O3 Ni1 89.6(2) . . ?
C24 O4 C18 113.9(6) . . ?
C30 O5 Ni2 115.4(4) . . ?
C30 O5 Ni1 109.4(4) . . ?
Ni2 O5 Ni1 100.7(2) . . ?
C30 O6 C36 114.5(7) . . ?
C42 O7 Ni3 118.0(5) . . ?
C42 O7 Ni2 117.5(5) . . ?
Ni3 O7 Ni2 89.5(2) . . ?
C48 O8 C42 114.2(8) . . ?
N1 C1 C2 122.5(9) . . ?
C3 C2 C1 119.0(9) . . ?
C2 C3 C4 120.3(8) . . ?
C3 C4 C5 118.0(9) . . ?
N1 C5 C4 122.0(8) . . ?
N1 C5 C6 114.6(7) . . ?
C4 C5 C6 123.4(8) . . ?
O1 C6 O2 113.7(7) . . ?
O1 C6 C5 110.4(6) . . ?
O2 C6 C5 103.5(6) . . ?
O1 C6 C7 109.4(7) . . ?
O2 C6 C7 110.3(7) . . ?
C5 C6 C7 109.4(7) . . ?
N2 C7 C8 121.2(9) . . ?
N2 C7 C6 116.0(7) . . ?
C8 C7 C6 122.6(9) . . ?
C9 C8 C7 119.1(11) . . ?
C10 C9 C8 118.6(11) . . ?
C9 C10 C11 119.7(11) . . ?
N2 C11 C10 122.6(11) . . ?
N3 C13 C14 122.5(9) . . ?
C15 C14 C13 118.4(9) . . ?
C14 C15 C16 119.3(9) . . ?
C15 C16 C17 119.4(8) . . ?
N3 C17 C16 120.9(7) . . ?
N3 C17 C18 117.0(7) . . ?
C16 C17 C18 122.0(7) . . ?
O3 C18 O4 111.8(6) . . ?
O3 C18 C17 109.9(6) . . ?
O4 C18 C17 109.5(6) . . ?
O3 C18 C19 110.5(6) . . ?
O4 C18 C19 102.4(6) . . ?
C17 C18 C19 112.5(6) . . ?
N4 C19 C20 121.2(8) . . ?
N4 C19 C18 115.0(7) . . ?
C20 C19 C18 123.7(8) . . ?
C21 C20 C19 117.7(10) . . ?
C22 C21 C20 121.7(10) . . ?
C21 C22 C23 117.3(10) . . ?
C22 C23 N4 124.8(11) . . ?
N5 C25 C26 123.1(9) . . ?
C27 C26 C25 117.7(10) . . ?
C26 C27 C28 120.0(10) . . ?
C29 C28 C27 117.8(10) . . ?
N5 C29 C28 122.8(8) . . ?
N5 C29 C30 115.2(7) . . ?
C28 C29 C30 122.0(8) . . ?
O5 C30 O6 113.0(6) . . ?
O5 C30 C31 110.4(6) . . ?
O6 C30 C31 103.3(6) . . ?
O5 C30 C29 110.0(6) . . ?
O6 C30 C29 109.2(6) . . ?
C31 C30 C29 110.7(6) . . ?
N6 C31 C32 121.4(8) . . ?
N6 C31 C30 115.0(7) . . ?
C32 C31 C30 123.6(8) . . ?
C33 C32 C31 120.0(9) . . ?
C32 C33 C34 119.3(9) . . ?
C33 C34 C35 118.6(9) . . ?
N6 C35 C34 122.5(9) . . ?
N7 C37 C38 123.0(10) . . ?
C39 C38 C37 118.9(11) . . ?
C38 C39 C40 119.6(10) . . ?
C39 C40 C41 119.4(10) . . ?
N7 C41 C40 121.1(8) . . ?
N7 C41 C42 115.8(7) . . ?
C40 C41 C42 123.1(8) . . ?
O7 C42 O8 112.4(7) . . ?
O7 C42 C41 110.5(7) . . ?
O8 C42 C41 109.8(7) . . ?
O7 C42 C43 110.6(7) . . ?
O8 C42 C43 102.6(7) . . ?
C41 C42 C43 110.7(7) . . ?
N8 C43 C44 119.7(8) . . ?
N8 C43 C42 115.6(7) . . ?
C44 C43 C42 124.7(8) . . ?
C45 C44 C43 119.7(9) . . ?
C46 C45 C44 119.1(9) . . ?
C45 C46 C47 119.1(10) . . ?
N8 C47 C46 122.5(10) . . ?
O11 N10 O10 118(3) . . ?
O11 N10 O12 117(3) . . ?
O10 N10 O12 117(3) . . ?
O11 N10 I2A 56(4) . . ?
O10 N10 I2A 69(4) . . ?
O12 N10 I2A 173(3) . . ?
N10 O10 O10A 82(5) . . ?
N10 O10 I2A 74(3) . . ?
O10A O10 I2A 14(3) . . ?
N10 O11 I2A 87(4) . . ?
N10 O11 I2B 95(4) . . ?
I2A O11 I2B 11.1(10) . . ?
O61B C61 O61A 95(4) . . ?
I2A O10A O10 17(4) . . ?
I2A O10A I2B 10.0(13) . . ?
O10 O10A I2B 16(5) . . ?
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 2.038(7) . ?
Ni1 O1 2.042(5) . ?
Ni1 O3 2.049(5) . ?
Ni1 N3 2.078(6) . ?
Ni1 N1 2.083(6) . ?
Ni1 O5 2.126(5) . ?
Ni1 Ni3 2.8216(14) . ?
Ni2 O5 2.034(5) . ?
Ni2 N2 2.047(7) . ?
Ni2 O7 2.062(5) . ?
Ni2 N7 2.077(7) . ?
Ni2 N6 2.084(7) . ?
Ni2 O1 2.149(5) . ?
Ni2 Ni3 2.8234(14) . ?
Ni3 O7 1.946(6) . ?
Ni3 O3 1.954(5) . ?
Ni3 N4 1.998(7) . ?
Ni3 N8 2.014(7) . ?
Ni3 O1 2.319(5) . ?
I2A I2B 0.72(3) . ?
I2A O10A 1.53(4) . ?
I2A O11 1.63(7) . ?
I2A N10 1.97(3) . ?
I2A O10 1.92(9) . ?
I2B O10A 0.84(3) . ?
I2B O11 2.25(8) . ?
N1 C5 1.339(11) . ?
N1 C1 1.344(11) . ?
N2 C11 1.312(12) . ?
N2 C7 1.369(12) . ?
N3 C13 1.329(10) . ?
N3 C17 1.340(10) . ?
N4 C19 1.337(11) . ?
N4 C23 1.348(12) . ?
N5 C25 1.328(11) . ?
N5 C29 1.354(10) . ?
N6 C31 1.341(11) . ?
N6 C35 1.340(11) . ?
N7 C41 1.346(11) . ?
N7 C37 1.348(12) . ?
N8 C47 1.313(12) . ?
N8 C43 1.331(11) . ?
O1 C6 1.390(9) . ?
O2 C6 1.413(10) . ?
O2 C12 1.442(12) . ?
O3 C18 1.374(9) . ?
O4 C24 1.424(11) . ?
O4 C18 1.444(9) . ?
O5 C30 1.368(9) . ?
O6 C30 1.419(9) . ?
O6 C36 1.433(11) . ?
O7 C42 1.361(9) . ?
O8 C48 1.401(15) . ?
O8 C42 1.432(10) . ?
C1 C2 1.373(13) . ?
C2 C3 1.357(15) . ?
C3 C4 1.370(14) . ?
C4 C5 1.399(11) . ?
C5 C6 1.531(12) . ?
C6 C7 1.551(12) . ?
C7 C8 1.387(13) . ?
C8 C9 1.380(18) . ?
C9 C10 1.373(19) . ?
C10 C11 1.380(16) . ?
C13 C14 1.391(13) . ?
C14 C15 1.370(14) . ?
C15 C16 1.383(13) . ?
C16 C17 1.392(11) . ?
C17 C18 1.526(10) . ?
C18 C19 1.539(11) . ?
C19 C20 1.389(12) . ?
C20 C21 1.387(14) . ?
C21 C22 1.333(16) . ?
C22 C23 1.346(15) . ?
C25 C26 1.393(15) . ?
C26 C27 1.385(16) . ?
C27 C28 1.397(15) . ?
C28 C29 1.378(12) . ?
C29 C30 1.553(11) . ?
C30 C31 1.534(11) . ?
C31 C32 1.376(12) . ?
C32 C33 1.355(14) . ?
C33 C34 1.368(15) . ?
C34 C35 1.376(14) . ?
C37 C38 1.375(14) . ?
C38 C39 1.355(16) . ?
C39 C40 1.375(15) . ?
C40 C41 1.392(12) . ?
C41 C42 1.529(12) . ?
C42 C43 1.539(11) . ?
C43 C44 1.398(12) . ?
C44 C45 1.367(14) . ?
C45 C46 1.344(16) . ?
C46 C47 1.375(15) . ?
N10 O11 1.213(15) . ?
N10 O10 1.212(15) . ?
N10 O12 1.218(14) . ?
O10 O10A 3.33(13) . ?
C60 O60 1.42(4) . ?
C61 O61B 1.293(19) . ?
C61 O61A 1.311(19) . ?
