#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304298.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_4304298
loop_
_publ_author_name
'John S. Fossey'
'Ryosuke Matsubara'
'Hiroshi Kiyohara'
'Shū Kobayashi'
_publ_contact_author_email       j.fossey@bath.ac.uk
_publ_contact_author_name        'John Fossey'
_publ_section_title
;
Heterochiral Triangulo Nickel Complex as Evidence of a Large Positive
Nonlinear Effect in Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              781
_journal_page_last               783
_journal_paper_doi               10.1021/ic7017727
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C84 H86 I6 N6 Ni3 O2 '
_chemical_formula_sum            'C84 H86 I6 N6 Ni3 O2'
_chemical_formula_weight         2149.17
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.77(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   24.35(3)
_cell_length_b                   20.157(15)
_cell_length_c                   17.666(18)
_cell_measurement_reflns_used    22411
_cell_measurement_temperature    97.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     8107(14)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35353
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.025
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4200.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.405
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         9060
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.403
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1028
_cod_data_source_file            ic7017727-file005.cif
_cod_data_source_block           '_RGK1226raplt'
_cod_original_cell_volume        8107(13)
_cod_original_formula_sum        'C84 H86 I6 N6 Ni3 O2 '
_cod_database_code               4304298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
I1 I 0.5000 0.59170(2) 0.2500 0.02338(14) Uani 1 2 d S . .
I2 I 0.416913(19) 0.835143(18) 0.32752(3) 0.02879(11) Uani 1 1 d . . .
I3 I 0.2500 0.7500 0.5000 0.03753(17) Uani 1 2 d S . .
I4 I 0.25776(2) 0.71622(2) 0.66414(3) 0.05000(16) Uani 1 1 d . . .
Ni1 Ni 0.45674(3) 0.71260(3) 0.29062(4) 0.01850(17) Uani 1 1 d . . .
Ni2 Ni 0.5000 0.83879(5) 0.2500 0.0198(2) Uani 1 2 d S . .
O1 O 0.46125(16) 0.75474(16) 0.1873(2) 0.0182(8) Uani 1 1 d . . .
H43 H 0.4285 0.7548 0.1336 0.022 Uiso 1 1 calc R . .
N1 N 0.4638(2) 0.6792(2) 0.4045(3) 0.0212(11) Uani 1 1 d . C .
H1 H 0.4498 0.7135 0.4278 0.025 Uiso 1 1 calc R . .
N2 N 0.3748(2) 0.6640(2) 0.2525(3) 0.0184(10) Uani 1 1 d . D .
H2 H 0.3809 0.6252 0.2282 0.022 Uiso 1 1 calc R . .
N3 N 0.4540(2) 0.9154(2) 0.1772(3) 0.0195(11) Uani 1 1 d . . .
C1 C 0.4220(2) 0.6242(2) 0.3940(3) 0.0197(13) Uani 1 1 d . . .
H4 H 0.4389 0.5849 0.3752 0.024 Uiso 1 1 calc R . .
C2 C 0.3628(2) 0.6411(3) 0.3256(3) 0.0200(13) Uani 1 1 d . . .
H5 H 0.3436 0.6781 0.3446 0.024 Uiso 1 1 calc R . .
C3 C 0.5233(3) 0.6637(3) 0.4629(3) 0.0260(14) Uani 1 1 d . . .
H3A H 0.5526 0.6878 0.4463 0.031 Uiso 1 1 calc R A 1
H3B H 0.5307 0.6156 0.4599 0.031 Uiso 1 1 calc R A 1
C10 C 0.41126(18) 0.60312(17) 0.4701(2) 0.0225(13) Uani 1 1 d GU . .
C11 C 0.42258(19) 0.53803(16) 0.4972(2) 0.0317(16) Uani 1 1 d GU . .
H13 H 0.4379 0.5074 0.4689 0.038 Uiso 1 1 calc R . .
C12 C 0.4114(2) 0.51777(14) 0.5655(2) 0.0403(18) Uani 1 1 d GU . .
H14 H 0.4191 0.4733 0.5840 0.048 Uiso 1 1 calc R . .
C13 C 0.3889(2) 0.56259(19) 0.6069(2) 0.0401(18) Uani 1 1 d GU . .
H15 H 0.3813 0.5487 0.6536 0.048 Uiso 1 1 calc R . .
C14 C 0.37763(18) 0.62768(17) 0.5798(2) 0.0298(15) Uani 1 1 d GU . .
H16 H 0.3623 0.6583 0.6081 0.036 Uiso 1 1 calc R . .
C15 C 0.38879(18) 0.64795(13) 0.5115(2) 0.0255(14) Uani 1 1 d GU . .
H17 H 0.3811 0.6924 0.4930 0.031 Uiso 1 1 calc R . .
C16 C 0.32318(16) 0.58034(14) 0.3103(2) 0.0246(14) Uani 1 1 d GU . .
C17 C 0.27423(17) 0.58046(15) 0.3334(2) 0.0305(15) Uani 1 1 d GU . .
H18 H 0.2636 0.6197 0.3547 0.037 Uiso 1 1 calc R . .
C18 C 0.24083(15) 0.5232(2) 0.3254(3) 0.0393(18) Uani 1 1 d GU . .
H19 H 0.2074 0.5233 0.3412 0.047 Uiso 1 1 calc R . .
C19 C 0.25639(17) 0.46580(15) 0.2943(2) 0.0358(17) Uani 1 1 d GU . .
H20 H 0.2336 0.4267 0.2888 0.043 Uiso 1 1 calc R . .
C20 C 0.30535(18) 0.46568(14) 0.2712(2) 0.0338(16) Uani 1 1 d GU . .
H21 H 0.3160 0.4265 0.2499 0.041 Uiso 1 1 calc R . .
C21 C 0.33874(15) 0.52295(18) 0.2792(2) 0.0260(14) Uani 1 1 d GU . .
H22 H 0.3722 0.5229 0.2634 0.031 Uiso 1 1 calc R . .
C22 C 0.3213(3) 0.6945(3) 0.1913(3) 0.0266(14) Uani 1 1 d . . .
H22A H 0.3200 0.7423 0.2032 0.032 Uiso 1 1 calc R B 1
H22B H 0.2858 0.6734 0.1955 0.032 Uiso 1 1 calc R B 1
C4 C 0.5328(5) 0.6816(4) 0.5512(4) 0.027(6) Uiso 0.65 1 d PG C 1
C5 C 0.5490(6) 0.6314(3) 0.6089(6) 0.044(5) Uiso 0.65 1 d PG C 1
H5A H 0.5539 0.5874 0.5933 0.053 Uiso 0.65 1 calc PR C 1
C6 C 0.5580(5) 0.6457(3) 0.6894(5) 0.053(4) Uiso 0.65 1 d PG C 1
H6 H 0.5691 0.6114 0.7288 0.064 Uiso 0.65 1 calc PR C 1
C7 C 0.5509(4) 0.7102(4) 0.7122(4) 0.041(3) Uiso 0.65 1 d PG C 1
H7 H 0.5571 0.7200 0.7673 0.049 Uiso 0.65 1 calc PR C 1
C8 C 0.5347(3) 0.7604(3) 0.6546(4) 0.040(3) Uiso 0.65 1 d PG C 1
H8 H 0.5298 0.8045 0.6702 0.048 Uiso 0.65 1 calc PR C 1
C9 C 0.5257(4) 0.7461(4) 0.5741(4) 0.034(3) Uiso 0.65 1 d PG C 1
H9 H 0.5146 0.7804 0.5347 0.041 Uiso 0.65 1 calc PR C 1
C23 C 0.3209(3) 0.6860(2) 0.1050(3) 0.027(3) Uiso 0.65 1 d PG D 1
C24 C 0.3182(4) 0.6224(2) 0.0734(3) 0.050(3) Uiso 0.65 1 d PG D 1
H24 H 0.3171 0.5850 0.1056 0.060 Uiso 0.65 1 calc PR D 1
C25 C 0.3172(3) 0.6136(2) -0.0051(4) 0.052(3) Uiso 0.65 1 d PG D 1
H25 H 0.3153 0.5701 -0.0267 0.063 Uiso 0.65 1 calc PR D 1
C26 C 0.3188(3) 0.6683(3) -0.0521(3) 0.045(3) Uiso 0.65 1 d PG D 1
H26 H 0.3180 0.6623 -0.1058 0.055 Uiso 0.65 1 calc PR D 1
C27 C 0.3214(3) 0.7319(2) -0.0206(2) 0.033(2) Uiso 0.65 1 d PG D 1
H27 H 0.3225 0.7693 -0.0527 0.040 Uiso 0.65 1 calc PR D 1
C28 C 0.32253(19) 0.7408(2) 0.0579(3) 0.030(2) Uiso 0.65 1 d PG D 1
H28 H 0.3244 0.7843 0.0795 0.036 Uiso 0.65 1 calc PR D 1
C29 C 0.4674(3) 0.9802(3) 0.2248(4) 0.019(2) Uiso 0.65 1 d PG . 1
C30 C 0.3891(2) 0.9084(2) 0.1319(3) 0.029(2) Uiso 0.65 1 d PG D 1
H30A H 0.3770 0.8627 0.1392 0.034 Uiso 0.65 1 calc PR D 1
H30B H 0.3679 0.9392 0.1555 0.034 Uiso 0.65 1 calc PR D 1
C31 C 0.3716(3) 0.9224(4) 0.0432(3) 0.033(3) Uiso 0.65 1 d PG D 1
C32 C 0.3972(3) 0.8857(3) -0.0023(4) 0.048(3) Uiso 0.65 1 d PG D 1
H32 H 0.4244 0.8515 0.0226 0.058 Uiso 0.65 1 calc PR D 1
C33 C 0.3829(4) 0.8992(4) -0.0842(4) 0.066(4) Uiso 0.65 1 d PG D 1
H33 H 0.4003 0.8741 -0.1153 0.079 Uiso 0.65 1 calc PR D 1
C34 C 0.3430(4) 0.9493(4) -0.1207(3) 0.071(4) Uiso 0.65 1 d PG D 1
H34 H 0.3333 0.9585 -0.1767 0.085 Uiso 0.65 1 calc PR D 1
C35 C 0.3175(3) 0.9859(3) -0.0752(5) 0.066(4) Uiso 0.65 1 d PG D 1
H35 H 0.2903 1.0201 -0.1001 0.080 Uiso 0.65 1 calc PR D 1
C36 C 0.3318(3) 0.9725(3) 0.0067(5) 0.058(3) Uiso 0.65 1 d PG D 1
H36 H 0.3143 0.9975 0.0378 0.070 Uiso 0.65 1 calc PR D 1
C37 C 0.4478(3) 1.0405(3) 0.1708(4) 0.014(5) Uiso 0.65 1 d PG E 1
C38 C 0.4636(3) 1.0483(3) 0.1030(4) 0.034(3) Uiso 0.65 1 d PG E 1
H38 H 0.4898 1.0177 0.0928 0.041 Uiso 0.65 1 calc PR E 1
C39 C 0.4408(3) 1.1007(3) 0.0501(3) 0.033(2) Uiso 0.65 1 d PG E 1
H39 H 0.4516 1.1060 0.0037 0.040 Uiso 0.65 1 calc PR E 1
C40 C 0.4024(3) 1.1454(3) 0.0649(4) 0.047(3) Uiso 0.65 1 d PG E 1
H40 H 0.3868 1.1813 0.0287 0.056 Uiso 0.65 1 calc PR E 1
C41 C 0.3866(3) 1.1377(3) 0.1327(4) 0.038(3) Uiso 0.65 1 d PG E 1
H41 H 0.3603 1.1682 0.1429 0.045 Uiso 0.65 1 calc PR E 1
C42 C 0.4094(3) 1.0852(3) 0.1857(4) 0.028(2) Uiso 0.65 1 d PG E 1
H42 H 0.3986 1.0799 0.2320 0.034 Uiso 0.65 1 calc PR E 1
C104 C 0.5370(10) 0.6841(8) 0.5474(7) 0.024(11) Uiso 0.35 1 d PG C 2
C105 C 0.5462(10) 0.6408(5) 0.6120(9) 0.026(7) Uiso 0.35 1 d PG C 2
H105 H 0.5439 0.5943 0.6029 0.031 Uiso 0.35 1 calc PR C 2
C106 C 0.5589(8) 0.6656(6) 0.6897(8) 0.029(5) Uiso 0.35 1 d PG C 2
H106 H 0.5652 0.6360 0.7339 0.035 Uiso 0.35 1 calc PR C 2
C107 C 0.5623(6) 0.7337(6) 0.7029(6) 0.024(4) Uiso 0.35 1 d PG C 2
H107 H 0.5710 0.7507 0.7561 0.029 Uiso 0.35 1 calc PR C 2
C108 C 0.5531(7) 0.7770(5) 0.6383(8) 0.057(7) Uiso 0.35 1 d PG C 2
H108 H 0.5554 0.8236 0.6473 0.069 Uiso 0.35 1 calc PR C 2
C109 C 0.5404(8) 0.7522(7) 0.5605(7) 0.035(5) Uiso 0.35 1 d PG C 2
H109 H 0.5341 0.7818 0.5164 0.042 Uiso 0.35 1 calc PR C 2
C123 C 0.3239(5) 0.6984(4) 0.1072(5) 0.021(5) Uiso 0.35 1 d PG D 2
C124 C 0.3222(5) 0.6397(3) 0.0650(5) 0.011(3) Uiso 0.35 1 d PG D 2
H124 H 0.3215 0.5983 0.0902 0.014 Uiso 0.35 1 calc PR D 2
C125 C 0.3215(4) 0.6418(3) -0.0140(5) 0.015(3) Uiso 0.35 1 d PG D 2
H125 H 0.3203 0.6017 -0.0428 0.018 Uiso 0.35 1 calc PR D 2
C126 C 0.3225(4) 0.7025(3) -0.0508(4) 0.006(3) Uiso 0.35 1 d PG D 2
H126 H 0.3220 0.7039 -0.1048 0.007 Uiso 0.35 1 calc PR D 2
C127 C 0.3242(3) 0.7611(3) -0.0086(4) 0.015(3) Uiso 0.35 1 d PG D 2
H127 H 0.3249 0.8026 -0.0338 0.018 Uiso 0.35 1 calc PR D 2
C128 C 0.3249(3) 0.7591(3) 0.0704(5) 0.019(4) Uiso 0.35 1 d PG D 2
H128 H 0.3261 0.7992 0.0992 0.023 Uiso 0.35 1 calc PR D 2
C129 C 0.4875(5) 0.9766(4) 0.2041(6) 0.011(3) Uiso 0.35 1 d PG . 2
C130 C 0.4363(4) 0.8991(3) 0.0876(5) 0.017(3) Uiso 0.35 1 d PG D 2
H13A H 0.4261 0.8514 0.0799 0.020 Uiso 0.35 1 calc PR D 2
H13B H 0.4708 0.9063 0.0711 0.020 Uiso 0.35 1 calc PR D 2
C131 C 0.3840(4) 0.9400(5) 0.0304(6) 0.010(3) Uiso 0.35 1 d PG D 2
C132 C 0.3905(5) 0.9690(6) -0.0373(7) 0.055(6) Uiso 0.35 1 d PG D 2
H132 H 0.4252 0.9611 -0.0490 0.066 Uiso 0.35 1 calc PR D 2
C133 C 0.3465(6) 1.0094(6) -0.0878(6) 0.042(5) Uiso 0.35 1 d PG D 2
H133 H 0.3510 1.0292 -0.1341 0.050 Uiso 0.35 1 calc PR D 2
C134 C 0.2958(5) 1.0209(6) -0.0706(7) 0.052(6) Uiso 0.35 1 d PG D 2
H134 H 0.2657 1.0485 -0.1051 0.062 Uiso 0.35 1 calc PR D 2
C135 C 0.2892(4) 0.9919(6) -0.0029(8) 0.041(5) Uiso 0.35 1 d PG D 2
H135 H 0.2546 0.9998 0.0088 0.049 Uiso 0.35 1 calc PR D 2
C136 C 0.3333(5) 0.9515(5) 0.0476(6) 0.042(5) Uiso 0.35 1 d PG D 2
H136 H 0.3288 0.9317 0.0939 0.050 Uiso 0.35 1 calc PR D 2
C137 C 0.4520(7) 1.0379(6) 0.1729(9) 0.042(15) Uiso 0.35 1 d PG F 2
C138 C 0.4589(6) 1.0723(7) 0.1086(8) 0.034(5) Uiso 0.35 1 d PG F 2
H138 H 0.4857 1.0566 0.0846 0.041 Uiso 0.35 1 calc PR F 2
C139 C 0.4266(7) 1.1296(7) 0.0796(8) 0.059(7) Uiso 0.35 1 d PG F 2
H139 H 0.4313 1.1531 0.0356 0.071 Uiso 0.35 1 calc PR F 2
C140 C 0.3875(7) 1.1527(6) 0.1148(9) 0.047(6) Uiso 0.35 1 d PG F 2
H140 H 0.3654 1.1919 0.0949 0.056 Uiso 0.35 1 calc PR F 2
C141 C 0.3806(6) 1.1183(7) 0.1791(9) 0.051(6) Uiso 0.35 1 d PG F 2
H141 H 0.3538 1.1341 0.2031 0.061 Uiso 0.35 1 calc PR F 2
C142 C 0.4129(7) 1.0610(6) 0.2081(8) 0.031(5) Uiso 0.35 1 d PG F 2
H142 H 0.4082 1.0375 0.2521 0.037 Uiso 0.35 1 calc PR F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
I I -0.474 1.812
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.339 1.112
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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
Ni1 I1 Ni1 62.19(6) 2_655 . ?
Ni1 I2 Ni2 62.90(4) . . ?
I4 I3 I4 180.0 7_566 . ?
O1 Ni1 N1 170.87(16) . . ?
O1 Ni1 O1 69.27(17) . 2_655 ?
N1 Ni1 O1 102.00(16) . 2_655 ?
O1 Ni1 N2 104.56(16) . . ?
N1 Ni1 N2 84.40(18) . . ?
O1 Ni1 N2 171.46(16) 2_655 . ?
O1 Ni1 I2 88.52(11) . . ?
N1 Ni1 I2 88.68(13) . . ?
O1 Ni1 I2 89.14(11) 2_655 . ?
N2 Ni1 I2 96.72(13) . . ?
O1 Ni1 I1 89.36(11) . . ?
N1 Ni1 I1 93.21(13) . . ?
O1 Ni1 I1 88.86(11) 2_655 . ?
N2 Ni1 I1 85.10(13) . . ?
I2 Ni1 I1 177.50(3) . . ?
O1 Ni1 Ni2 44.53(10) . . ?
N1 Ni1 Ni2 127.27(13) . . ?
O1 Ni1 Ni2 44.54(10) 2_655 . ?
N2 Ni1 Ni2 134.84(12) . . ?
I2 Ni1 Ni2 58.62(6) . . ?
I1 Ni1 Ni2 118.88(6) . . ?
O1 Ni1 Ni1 44.91(10) . 2_655 ?
N1 Ni1 Ni1 130.36(14) . 2_655 ?
O1 Ni1 Ni1 44.22(11) 2_655 2_655 ?
N2 Ni1 Ni1 127.24(14) . 2_655 ?
I2 Ni1 Ni1 118.60(3) . 2_655 ?
I1 Ni1 Ni1 58.90(3) . 2_655 ?
Ni2 Ni1 Ni1 59.98(3) . 2_655 ?
O1 Ni2 O1 69.4(2) . 2_655 ?
O1 Ni2 N3 173.00(15) . 2_655 ?
O1 Ni2 N3 103.65(16) 2_655 2_655 ?
O1 Ni2 N3 103.65(16) . . ?
O1 Ni2 N3 173.00(15) 2_655 . ?
N3 Ni2 N3 83.3(2) 2_655 . ?
O1 Ni2 I2 89.33(11) . 2_655 ?
O1 Ni2 I2 88.21(11) 2_655 2_655 ?
N3 Ni2 I2 89.89(15) 2_655 2_655 ?
N3 Ni2 I2 92.35(15) . 2_655 ?
O1 Ni2 I2 88.21(11) . . ?
O1 Ni2 I2 89.33(11) 2_655 . ?
N3 Ni2 I2 92.35(15) 2_655 . ?
N3 Ni2 I2 89.89(15) . . ?
I2 Ni2 I2 177.01(4) 2_655 . ?
O1 Ni2 Ni1 44.96(11) . 2_655 ?
O1 Ni2 Ni1 44.25(11) 2_655 2_655 ?
N3 Ni2 Ni1 129.55(14) 2_655 2_655 ?
N3 Ni2 Ni1 131.06(13) . 2_655 ?
I2 Ni2 Ni1 58.48(3) 2_655 2_655 ?
I2 Ni2 Ni1 118.53(4) . 2_655 ?
O1 Ni2 Ni1 44.25(11) . . ?
O1 Ni2 Ni1 44.96(11) 2_655 . ?
N3 Ni2 Ni1 131.06(13) 2_655 . ?
N3 Ni2 Ni1 129.55(14) . . ?
I2 Ni2 Ni1 118.53(4) 2_655 . ?
I2 Ni2 Ni1 58.48(3) . . ?
Ni1 Ni2 Ni1 60.05(6) 2_655 . ?
Ni1 O1 Ni2 91.22(15) . . ?
Ni1 O1 Ni1 90.86(14) . 2_655 ?
Ni2 O1 Ni1 90.51(15) . 2_655 ?
C1 N1 C3 113.0(4) . . ?
C1 N1 Ni1 107.8(3) . . ?
C3 N1 Ni1 117.9(4) . . ?
C2 N2 C22 111.3(4) . . ?
C2 N2 Ni1 108.7(3) . . ?
C22 N2 Ni1 121.6(3) . . ?
C129 N3 C30 127.8(6) . . ?
C129 N3 C130 116.1(7) . . ?
C30 N3 C130 64.6(4) . . ?
C129 N3 C29 27.4(5) . . ?
C30 N3 C29 110.7(5) . . ?
C130 N3 C29 133.3(4) . . ?
C129 N3 Ni2 108.1(5) . . ?
C30 N3 Ni2 119.7(3) . . ?
C130 N3 Ni2 112.1(4) . . ?
C29 N3 Ni2 109.5(3) . . ?
N1 C1 C10 115.3(4) . . ?
N1 C1 C2 110.0(4) . . ?
C10 C1 C2 110.2(4) . . ?
N2 C2 C16 113.7(4) . . ?
N2 C2 C1 109.0(4) . . ?
C16 C2 C1 108.4(4) . . ?
C104 C3 N1 117.4(9) . . ?
C104 C3 C4 5.0(12) . . ?
N1 C3 C4 114.4(6) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C1 119.5(3) . . ?
C15 C10 C1 120.5(3) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C10 120.0 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C2 120.1(3) . . ?
C21 C16 C2 119.7(3) . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C20 C21 C16 120.0 . . ?
N2 C22 C123 113.7(6) . . ?
N2 C22 C23 111.7(5) . . ?
C123 C22 C23 9.7(3) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C3 118.3(6) . . ?
C9 C4 C3 121.7(6) . . ?
C6 C5 C4 120.0 . . ?
C7 C6 C5 120.0 . . ?
C8 C7 C6 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C4 120.0 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 118.9(3) . . ?
C28 C23 C22 121.0(3) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C37 C29 C29 113.6(6) . 2_655 ?
C37 C29 N3 112.5(5) . . ?
C29 C29 N3 107.4(5) 2_655 . ?
C31 C30 N3 113.2(5) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C30 119.0(5) . . ?
C36 C31 C30 121.0(5) . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C29 120.8(5) . . ?
C42 C37 C29 119.0(5) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C105 C104 C109 120.0 . . ?
C105 C104 C3 124.8(10) . . ?
C109 C104 C3 115.2(10) . . ?
C106 C105 C104 120.0 . . ?
C105 C106 C107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C109 C108 C107 120.0 . . ?
C108 C109 C104 120.0 . . ?
C124 C123 C128 120.0 . . ?
C124 C123 C22 118.6(5) . . ?
C128 C123 C22 121.3(5) . . ?
C123 C124 C125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C125 C126 C127 120.0 . . ?
C128 C127 C126 120.0 . . ?
C127 C128 C123 120.0 . . ?
N3 C129 C137 113.2(9) . . ?
N3 C129 C129 108.3(8) . 2_655 ?
C137 C129 C129 110.7(10) . 2_655 ?
N3 C130 C131 115.2(7) . . ?
C132 C131 C136 120.0 . . ?
C132 C131 C130 117.6(8) . . ?
C136 C131 C130 122.3(8) . . ?
C131 C132 C133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C133 C134 C135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C135 C136 C131 120.0 . . ?
C138 C137 C142 120.0 . . ?
C138 C137 C129 119.4(10) . . ?
C142 C137 C129 120.6(10) . . ?
C139 C138 C137 120.0 . . ?
C140 C139 C138 120.0 . . ?
C141 C140 C139 120.0 . . ?
C140 C141 C142 120.0 . . ?
C141 C142 C137 120.0 . . ?
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
I1 Ni1 2.8460(18) 2_655 ?
I1 Ni1 2.8460(19) . ?
I2 Ni1 2.8132(19) . ?
I2 Ni2 2.817(2) . ?
I3 I4 2.919(3) 7_566 ?
I3 I4 2.919(3) . ?
Ni1 O1 2.051(4) . ?
Ni1 N1 2.071(5) . ?
Ni1 O1 2.076(4) 2_655 ?
Ni1 N2 2.106(5) . ?
Ni1 Ni2 2.938(2) . ?
Ni1 Ni1 2.940(3) 2_655 ?
Ni2 O1 2.061(4) . ?
Ni2 O1 2.061(4) 2_655 ?
Ni2 N3 2.067(4) 2_655 ?
Ni2 N3 2.067(4) . ?
Ni2 I2 2.817(2) 2_655 ?
Ni2 Ni1 2.938(2) 2_655 ?
O1 Ni1 2.076(4) 2_655 ?
N1 C1 1.471(7) . ?
N1 C3 1.484(7) . ?
N2 C2 1.495(7) . ?
N2 C22 1.498(7) . ?
N3 C129 1.462(7) . ?
N3 C30 1.502(7) . ?
N3 C130 1.522(9) . ?
N3 C29 1.526(6) . ?
C1 C10 1.520(6) . ?
C1 C2 1.556(8) . ?
C2 C16 1.522(6) . ?
C3 C104 1.469(11) . ?
C3 C4 1.538(8) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C22 C123 1.512(9) . ?
C22 C23 1.531(8) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C29 C37 1.514(8) . ?
C29 C29 1.519(13) 2_655 ?
C30 C31 1.498(8) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C104 C105 1.3900 . ?
C104 C109 1.3900 . ?
C105 C106 1.3900 . ?
C106 C107 1.3900 . ?
C107 C108 1.3900 . ?
C108 C109 1.3900 . ?
C123 C124 1.3900 . ?
C123 C128 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C126 C127 1.3900 . ?
C127 C128 1.3900 . ?
C129 C137 1.498(14) . ?
C129 C129 1.52(2) 2_655 ?
C130 C131 1.554(12) . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C137 C138 1.3900 . ?
C137 C142 1.3900 . ?
C138 C139 1.3900 . ?
C139 C140 1.3900 . ?
C140 C141 1.3900 . ?
C141 C142 1.3900 . ?
