#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/08/7010886.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_7010886
loop_
_publ_author_name
'Rice, Craig R.'
'Baylies, Christian J.'
'Harding, Lindsay P.'
'Jeffery, John C.'
'Paul, Rowena L.'
'Ward, Michael D.'
_publ_section_title
;
 Pyridylâ€“thiazole multidentate ligands:
 metal-specific recognition of a combination of ligands from a mixture
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3039
_journal_paper_doi               10.1039/b104977c
_journal_year                    2001
_chemical_formula_sum            'C54 H40 Cl4 N14 Ni2 O21 S4'
_chemical_formula_weight         1608.46
_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                74.4310(10)
_cell_angle_beta                 68.2440(10)
_cell_angle_gamma                84.9940(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8523(9)
_cell_length_b                   15.0576(10)
_cell_length_c                   16.8639(11)
_cell_measurement_temperature    173(2)
_cell_volume                     3146.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method
'ω rotation with narrow frames (0.3 degrees)'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33084
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         14308
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1024P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                10137
_reflns_number_total             14308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104977c.txt
_cod_data_source_block           nickel
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010886
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 0.26653(3) 0.15679(3) 0.22426(2) 0.02944(11) Uani 1 1 d . . .
Ni2 Ni 0.45836(3) 0.35905(3) 0.30651(2) 0.02896(11) Uani 1 1 d . . .
S103 S 0.05401(7) 0.38416(7) 0.17603(7) 0.0485(2) Uani 1 1 d . . .
S113 S 0.46542(7) -0.08461(6) 0.26093(6) 0.0406(2) Uani 1 1 d . . .
S203 S 0.21995(7) 0.57426(6) 0.29632(7) 0.0496(2) Uani 1 1 d . . .
S214 S 0.71502(7) 0.15915(7) 0.29248(7) 0.0507(2) Uani 1 1 d . . .
Cl1 Cl 0.42196(8) 0.76389(6) 0.12709(7) 0.0533(2) Uani 1 1 d . . .
Cl2 Cl 0.70001(9) 0.86558(7) 0.33300(8) 0.0614(3) Uani 1 1 d . . .
Cl3 Cl 0.80092(7) 0.26970(7) 0.44055(7) 0.0522(2) Uani 1 1 d . . .
Cl4 Cl 0.07851(8) 0.63405(8) 0.04748(8) 0.0622(3) Uani 1 1 d . . .
O11 O 0.4282(3) 0.7348(2) 0.2129(2) 0.0657(8) Uani 1 1 d . . .
O12 O 0.3691(4) 0.8465(3) 0.1183(3) 0.1239(19) Uani 1 1 d . . .
O13 O 0.5280(3) 0.7765(3) 0.0638(3) 0.1030(13) Uani 1 1 d . . .
O14 O 0.3773(3) 0.6923(2) 0.1114(2) 0.0714(9) Uani 1 1 d . . .
O21 O 0.6949(3) 0.8083(3) 0.2796(3) 0.1000(13) Uani 1 1 d . . .
O22 O 0.6033(3) 0.8571(3) 0.4082(2) 0.0877(11) Uani 1 1 d . . .
O23 O 0.6995(4) 0.9557(3) 0.2819(4) 0.138(2) Uani 1 1 d . . .
O24 O 0.7809(5) 0.8427(5) 0.3598(4) 0.177(3) Uani 1 1 d . . .
O31A O 0.7106(7) 0.2188(8) 0.4696(8) 0.077(3) Uani 0.50 1 d P . .
O31B O 0.7542(13) 0.1759(10) 0.4787(8) 0.147(6) Uani 0.50 1 d P . .
O32 O 0.8850(2) 0.2486(3) 0.3741(3) 0.0925(13) Uani 1 1 d . . .
O33 O 0.8301(3) 0.2876(2) 0.5081(2) 0.0667(8) Uani 1 1 d . . .
O34A O 0.7842(10) 0.3599(6) 0.3840(7) 0.099(4) Uani 0.50 1 d P . .
O34B O 0.7293(9) 0.3270(12) 0.4265(11) 0.153(7) Uani 0.50 1 d P . .
O41A O -0.0043(13) 0.5850(12) 0.0703(11) 0.087(6) Uani 0.50 1 d P . .
O41B O 0.0151(14) 0.5607(10) 0.0473(10) 0.074(5) Uani 0.50 1 d P . .
O42 O 0.1004(3) 0.6246(3) 0.1262(3) 0.1108(16) Uani 1 1 d . . .
O43A O 0.0772(9) 0.7225(7) -0.0125(12) 0.181(8) Uani 0.50 1 d P . .
O43B O 0.0073(6) 0.7120(5) 0.0495(5) 0.072(2) Uani 0.50 1 d P . .
O44A O 0.1643(9) 0.6451(10) -0.0149(10) 0.128(6) Uani 0.50 1 d P . .
O44B O 0.1741(9) 0.5979(10) -0.0149(6) 0.099(5) Uani 0.50 1 d P . .
N101 N 0.1851(2) 0.25768(18) 0.18083(17) 0.0329(6) Uani 1 1 d . . .
N111 N 0.3337(2) 0.04197(17) 0.26244(17) 0.0321(6) Uani 1 1 d . . .
N121 N 0.2736(2) 0.13167(18) 0.10343(17) 0.0349(6) Uani 1 1 d . . .
N131 N 0.1377(2) 0.0647(2) 0.3046(2) 0.0451(7) Uani 1 1 d . . .
N141 N 0.44441(19) 0.18846(17) 0.16792(16) 0.0285(5) Uani 1 1 d . . .
N151 N 0.2115(2) 0.24411(17) 0.32709(17) 0.0322(6) Uani 1 1 d . . .
N201 N 0.3433(2) 0.44665(18) 0.32539(18) 0.0336(6) Uani 1 1 d . . .
N211 N 0.5862(2) 0.28768(19) 0.28580(17) 0.0335(6) Uani 1 1 d . . .
N221 N 0.5790(2) 0.46267(19) 0.23146(17) 0.0337(6) Uani 1 1 d . . .
N231 N 0.4391(2) 0.3795(2) 0.43210(18) 0.0383(6) Uani 1 1 d . . .
N241 N 0.40338(18) 0.38636(17) 0.18480(17) 0.0294(5) Uani 1 1 d . . .
N251 N 0.4077(2) 0.20677(17) 0.36948(16) 0.0304(5) Uani 1 1 d . . .
C102 C 0.1302(2) 0.3139(2) 0.2267(2) 0.0356(7) Uani 1 1 d . . .
C104 C 0.0971(3) 0.3308(3) 0.0917(3) 0.0469(9) Uani 1 1 d . . .
H104 H 0.0763 0.3462 0.0420 0.056 Uiso 1 1 calc R . .
C105 C 0.1660(3) 0.2625(2) 0.1056(2) 0.0382(7) Uani 1 1 d . . .
C112 C 0.4341(2) 0.0290(2) 0.2334(2) 0.0324(7) Uani 1 1 d . . .
C114 C 0.3369(3) -0.1134(2) 0.3130(2) 0.0415(8) Uani 1 1 d . . .
H114 H 0.3105 -0.1744 0.3423 0.050 Uiso 1 1 calc R . .
C115 C 0.2771(3) -0.0370(2) 0.3070(2) 0.0373(7) Uani 1 1 d . . .
C122 C 0.2171(3) 0.1908(2) 0.0615(2) 0.0386(7) Uani 1 1 d . . .
C123 C 0.2067(3) 0.1786(3) -0.0146(3) 0.0498(9) Uani 1 1 d . . .
H123 H 0.1658 0.2195 -0.0424 0.060 Uiso 1 1 calc R . .
C124 C 0.2572(4) 0.1064(3) -0.0480(3) 0.0611(11) Uani 1 1 d . . .
H124 H 0.2515 0.0970 -0.0997 0.073 Uiso 1 1 calc R . .
C125 C 0.3158(4) 0.0476(3) -0.0065(3) 0.0568(10) Uani 1 1 d . . .
H125 H 0.3514 -0.0022 -0.0294 0.068 Uiso 1 1 calc R . .
C126 C 0.3220(3) 0.0621(2) 0.0693(2) 0.0431(8) Uani 1 1 d . . .
H126 H 0.3621 0.0212 0.0981 0.052 Uiso 1 1 calc R . .
C132 C 0.1645(3) -0.0233(3) 0.3339(3) 0.0535(11) Uani 1 1 d . . .
C133 C 0.0915(4) -0.0937(3) 0.3792(5) 0.110(3) Uani 1 1 d . . .
H133 H 0.1117 -0.1546 0.4008 0.132 Uiso 1 1 calc R . .
C134 C -0.0121(4) -0.0732(4) 0.3925(7) 0.187(5) Uani 1 1 d . . .
H134 H -0.0634 -0.1209 0.4182 0.224 Uiso 1 1 calc R . .
C135 C -0.0402(4) 0.0187(4) 0.3677(6) 0.157(4) Uani 1 1 d . . .
H135 H -0.1112 0.0349 0.3809 0.189 Uiso 1 1 calc R . .
C136 C 0.0355(3) 0.0841(3) 0.3244(4) 0.0795(17) Uani 1 1 d . . .
H136 H 0.0160 0.1463 0.3073 0.095 Uiso 1 1 calc R . .
C142 C 0.5002(2) 0.1103(2) 0.18014(19) 0.0294(6) Uani 1 1 d . . .
C143 C 0.6084(2) 0.1092(2) 0.1464(2) 0.0360(7) Uani 1 1 d . . .
H143 H 0.6449 0.0536 0.1572 0.043 Uiso 1 1 calc R . .
C144 C 0.6613(3) 0.1908(2) 0.0969(2) 0.0403(8) Uani 1 1 d . . .
H144 H 0.7351 0.1919 0.0722 0.048 Uiso 1 1 calc R . .
C145 C 0.6068(3) 0.2709(2) 0.0835(2) 0.0378(7) Uani 1 1 d . . .
H145 H 0.6421 0.3277 0.0492 0.045 Uiso 1 1 calc R . .
C146 C 0.4984(2) 0.2668(2) 0.12139(19) 0.0299(6) Uani 1 1 d . . .
C152 C 0.1397(2) 0.3070(2) 0.3113(2) 0.0344(7) Uani 1 1 d . . .
C153 C 0.0804(3) 0.3563(2) 0.3712(2) 0.0426(8) Uani 1 1 d . . .
H153 H 0.0303 0.3992 0.3585 0.051 Uiso 1 1 calc R . .
C154 C 0.0962(3) 0.3411(3) 0.4492(3) 0.0486(9) Uani 1 1 d . . .
H154 H 0.0560 0.3733 0.4917 0.058 Uiso 1 1 calc R . .
C155 C 0.1704(3) 0.2790(2) 0.4670(2) 0.0417(8) Uani 1 1 d . . .
H155 H 0.1824 0.2686 0.5207 0.050 Uiso 1 1 calc R . .
C156 C 0.2273(2) 0.2322(2) 0.4024(2) 0.0338(7) Uani 1 1 d . . .
C202 C 0.3036(2) 0.4888(2) 0.2651(2) 0.0343(7) Uani 1 1 d . . .
C204 C 0.2420(3) 0.5526(3) 0.3920(3) 0.0525(10) Uani 1 1 d . . .
H204 H 0.2101 0.5846 0.4364 0.063 Uiso 1 1 calc R . .
C205 C 0.3123(3) 0.4822(2) 0.3971(2) 0.0415(8) Uani 1 1 d . . .
C212 C 0.6818(2) 0.3289(2) 0.2425(2) 0.0371(7) Uani 1 1 d . . .
C213 C 0.7606(3) 0.2688(3) 0.2390(3) 0.0493(9) Uani 1 1 d . . .
H213 H 0.8322 0.2855 0.2103 0.059 Uiso 1 1 calc R . .
C215 C 0.5902(3) 0.1986(2) 0.3176(2) 0.0368(7) Uani 1 1 d . . .
C222 C 0.6777(2) 0.4295(2) 0.2123(2) 0.0371(7) Uani 1 1 d . . .
C223 C 0.7636(3) 0.4876(3) 0.1710(3) 0.0481(9) Uani 1 1 d . . .
H223 H 0.8315 0.4629 0.1580 0.058 Uiso 1 1 calc R . .
C224 C 0.7503(3) 0.5808(3) 0.1488(3) 0.0510(9) Uani 1 1 d . . .
H224 H 0.8091 0.6211 0.1208 0.061 Uiso 1 1 calc R . .
C225 C 0.6506(3) 0.6164(3) 0.1671(2) 0.0455(8) Uani 1 1 d . . .
H225 H 0.6396 0.6810 0.1525 0.055 Uiso 1 1 calc R . .
C226 C 0.5675(3) 0.5540(2) 0.2078(2) 0.0383(7) Uani 1 1 d . . .
H226 H 0.4991 0.5774 0.2193 0.046 Uiso 1 1 calc R . .
C232 C 0.3637(3) 0.4417(2) 0.4595(2) 0.0418(8) Uani 1 1 d . . .
C233 C 0.3419(4) 0.4641(3) 0.5383(3) 0.0588(11) Uani 1 1 d . . .
H233 H 0.2899 0.5078 0.5559 0.071 Uiso 1 1 calc R . .
C234 C 0.3970(4) 0.4219(4) 0.5912(3) 0.0700(14) Uani 1 1 d . . .
H234 H 0.3833 0.4362 0.6459 0.084 Uiso 1 1 calc R . .
C235 C 0.4714(4) 0.3593(3) 0.5647(3) 0.0629(12) Uani 1 1 d . . .
H235 H 0.5099 0.3299 0.6006 0.075 Uiso 1 1 calc R . .
C236 C 0.4902(3) 0.3392(3) 0.4846(2) 0.0482(9) Uani 1 1 d . . .
H236 H 0.5414 0.2950 0.4669 0.058 Uiso 1 1 calc R . .
C242 C 0.3368(2) 0.4586(2) 0.1839(2) 0.0327(7) Uani 1 1 d . . .
C243 C 0.3051(3) 0.4973(2) 0.1143(2) 0.0387(8) Uani 1 1 d . . .
H243 H 0.2594 0.5482 0.1160 0.046 Uiso 1 1 calc R . .
C244 C 0.3407(3) 0.4610(2) 0.0417(2) 0.0440(8) Uani 1 1 d . . .
H244 H 0.3204 0.4869 -0.0076 0.053 Uiso 1 1 calc R . .
C245 C 0.4055(3) 0.3876(2) 0.0416(2) 0.0412(8) Uani 1 1 d . . .
H245 H 0.4305 0.3616 -0.0077 0.049 Uiso 1 1 calc R . .
C246 C 0.4348(2) 0.3509(2) 0.1144(2) 0.0302(6) Uani 1 1 d . . .
C252 C 0.4903(3) 0.1496(2) 0.3672(2) 0.0347(7) Uani 1 1 d . . .
C253 C 0.4797(3) 0.0558(2) 0.4059(2) 0.0404(8) Uani 1 1 d . . .
H253 H 0.5391 0.0180 0.4019 0.048 Uiso 1 1 calc R . .
C254 C 0.3808(3) 0.0185(2) 0.4505(2) 0.0448(9) Uani 1 1 d . . .
H254 H 0.3708 -0.0454 0.4789 0.054 Uiso 1 1 calc R . .
C255 C 0.2969(3) 0.0752(2) 0.4533(2) 0.0423(8) Uani 1 1 d . . .
H255 H 0.2282 0.0506 0.4839 0.051 Uiso 1 1 calc R . .
C256 C 0.3131(3) 0.1688(2) 0.4111(2) 0.0333(7) Uani 1 1 d . . .
O910 O 0.0569(4) 0.4432(4) 0.6174(3) 0.1058(14) Uani 1 1 d . . .
O902 O 0.1150(5) 0.3403(6) 0.7203(5) 0.185(3) Uani 1 1 d . . .
N911 N 0.0460(11) 0.3641(10) 0.6607(7) 0.093(5) Uani 0.50 1 d P . .
N901 N 0.0784(8) 0.4192(11) 0.6769(6) 0.092(4) Uani 0.50 1 d P . .
C912 C -0.0025(7) 0.3074(7) 0.6650(7) 0.058(3) Uani 0.50 1 d P . .
C900 C 0.1006(8) 0.4866(7) 0.6990(7) 0.072(3) Uani 0.50 1 d P . .
O702 O -0.0229(17) 0.9991(13) 0.8617(12) 0.314(12) Uani 0.50 1 d PDU . .
N701 N 0.0420(10) 0.9324(8) 0.8526(9) 0.154(5) Uani 0.50 1 d PDU . .
C700 C 0.088(3) 0.961(4) 0.905(4) 0.242(14) Uani 0.50 1 d PDU . .
O703 O 0.0580(6) 0.8725(7) 0.8314(7) 0.127(3) Uani 0.50 1 d PDU . .
O603 O 0.8583(14) 0.178(2) 0.863(3) 0.367(16) Uani 0.50 1 d PDU . .
C600 C 1.022(3) 0.085(4) 0.865(2) 0.38(3) Uani 0.50 1 d PDU . .
N601 N 0.918(4) 0.111(3) 0.857(3) 0.52(3) Uani 0.50 1 d PDU . .
O602 O 0.915(4) 0.129(2) 0.926(3) 0.59(3) Uani 0.50 1 d PDU . .
O650 O 0.877(2) 0.1948(18) 0.769(3) 0.358(15) Uani 0.50 1 d PU . .
O750 O 0.123(2) 0.941(2) 0.895(2) 0.201(8) Uani 0.50 1 d PU . .
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'
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 '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
N111 Ni1 N101 169.78(11) . . ?
N111 Ni1 N121 95.63(10) . . ?
N101 Ni1 N121 77.21(11) . . ?
N111 Ni1 N131 77.04(11) . . ?
N101 Ni1 N131 96.05(11) . . ?
N121 Ni1 N131 94.34(12) . . ?
N111 Ni1 N151 113.42(10) . . ?
N101 Ni1 N151 73.54(10) . . ?
N121 Ni1 N151 150.75(10) . . ?
N131 Ni1 N151 89.12(11) . . ?
N111 Ni1 N141 73.37(10) . . ?
N101 Ni1 N141 113.70(10) . . ?
N121 Ni1 N141 91.60(9) . . ?
N131 Ni1 N141 150.24(10) . . ?
N151 Ni1 N141 99.68(9) . . ?
N211 Ni2 N201 171.15(11) . . ?
N211 Ni2 N231 99.45(11) . . ?
N201 Ni2 N231 77.26(11) . . ?
N211 Ni2 N221 76.56(11) . . ?
N201 Ni2 N221 95.45(10) . . ?
N231 Ni2 N221 95.20(10) . . ?
N211 Ni2 N251 73.76(10) . . ?
N201 Ni2 N251 114.28(10) . . ?
N231 Ni2 N251 91.24(10) . . ?
N221 Ni2 N251 150.27(10) . . ?
N211 Ni2 N241 110.65(10) . . ?
N201 Ni2 N241 72.65(10) . . ?
N231 Ni2 N241 149.83(10) . . ?
N221 Ni2 N241 89.90(9) . . ?
N251 Ni2 N241 98.93(9) . . ?
C104 S103 C102 90.22(17) . . ?
C114 S113 C112 90.04(16) . . ?
C204 S203 C202 90.40(17) . . ?
C213 S214 C215 89.80(17) . . ?
O12 Cl1 O14 113.6(3) . . ?
O12 Cl1 O11 110.2(2) . . ?
O14 Cl1 O11 109.54(19) . . ?
O12 Cl1 O13 110.0(3) . . ?
O14 Cl1 O13 106.4(2) . . ?
O11 Cl1 O13 106.9(2) . . ?
O24 Cl2 O23 116.8(5) . . ?
O24 Cl2 O21 110.8(3) . . ?
O23 Cl2 O21 104.6(3) . . ?
O24 Cl2 O22 110.6(3) . . ?
O23 Cl2 O22 104.3(3) . . ?
O21 Cl2 O22 109.3(3) . . ?
O34B Cl3 O32 123.3(8) . . ?
O34B Cl3 O31A 72.9(9) . . ?
O32 Cl3 O31A 118.0(6) . . ?
O34B Cl3 O33 109.9(6) . . ?
O32 Cl3 O33 111.8(2) . . ?
O31A Cl3 O33 115.9(5) . . ?
O34B Cl3 O34A 36.8(8) . . ?
O32 Cl3 O34A 93.7(5) . . ?
O31A Cl3 O34A 106.3(6) . . ?
O33 Cl3 O34A 108.2(5) . . ?
O34B Cl3 O31B 108.0(10) . . ?
O32 Cl3 O31B 96.7(6) . . ?
O31A Cl3 O31B 35.1(7) . . ?
O33 Cl3 O31B 104.6(5) . . ?
O34A Cl3 O31B 138.8(8) . . ?
O44A Cl4 O41A 134.8(10) . . ?
O44A Cl4 O43A 72.5(9) . . ?
O41A Cl4 O43A 112.6(9) . . ?
O44A Cl4 O42 106.3(8) . . ?
O41A Cl4 O42 106.8(8) . . ?
O43A Cl4 O42 122.4(7) . . ?
O44A Cl4 O43B 117.2(7) . . ?
O41A Cl4 O43B 84.5(9) . . ?
O43A Cl4 O43B 45.1(6) . . ?
O42 Cl4 O43B 102.1(3) . . ?
O44A Cl4 O41B 112.3(9) . . ?
O41A Cl4 O41B 23.2(11) . . ?
O43A Cl4 O41B 115.8(7) . . ?
O42 Cl4 O41B 116.9(6) . . ?
O43B Cl4 O41B 102.0(7) . . ?
O44A Cl4 O44B 27.7(9) . . ?
O41A Cl4 O44B 112.8(9) . . ?
O43A Cl4 O44B 96.5(9) . . ?
O42 Cl4 O44B 105.1(3) . . ?
O43B Cl4 O44B 141.2(6) . . ?
O41B Cl4 O44B 89.8(8) . . ?
O31B O31A Cl3 78.7(13) . . ?
O31B O31A O34B 130.0(16) . . ?
Cl3 O31A O34B 51.3(5) . . ?
O31A O31B Cl3 66.2(12) . . ?
O34B O34A Cl3 60.3(9) . . ?
O34A O34B Cl3 82.9(10) . . ?
O34A O34B O31A 132.0(14) . . ?
Cl3 O34B O31A 55.7(7) . . ?
O41B O41A Cl4 96(3) . . ?
O41A O41B Cl4 61(3) . . ?
O43B O43A Cl4 68.5(8) . . ?
O43B O43A O44A 116.2(11) . . ?
Cl4 O43A O44A 48.1(6) . . ?
O43A O43B Cl4 66.4(6) . . ?
O44B O44A Cl4 98(2) . . ?
O44B O44A O43A 143(2) . . ?
Cl4 O44A O43A 59.4(7) . . ?
O44A O44B Cl4 54.6(15) . . ?
C102 N101 C105 114.3(3) . . ?
C102 N101 Ni1 124.0(2) . . ?
C105 N101 Ni1 120.6(2) . . ?
C112 N111 C115 113.6(3) . . ?
C112 N111 Ni1 124.4(2) . . ?
C115 N111 Ni1 120.6(2) . . ?
C126 N121 C122 118.6(3) . . ?
C126 N121 Ni1 126.6(2) . . ?
C122 N121 Ni1 114.6(2) . . ?
C136 N131 C132 118.2(3) . . ?
C136 N131 Ni1 127.2(3) . . ?
C132 N131 Ni1 114.4(2) . . ?
C146 N141 C142 116.9(3) . . ?
C146 N141 Ni1 131.3(2) . . ?
C142 N141 Ni1 111.6(2) . . ?
C156 N151 C152 117.8(3) . . ?
C156 N151 Ni1 129.9(2) . . ?
C152 N151 Ni1 111.3(2) . . ?
C202 N201 C205 113.8(3) . . ?
C202 N201 Ni2 124.4(2) . . ?
C205 N201 Ni2 120.6(2) . . ?
C215 N211 C212 113.2(3) . . ?
C215 N211 Ni2 124.7(2) . . ?
C212 N211 Ni2 121.9(2) . . ?
C226 N221 C222 117.9(3) . . ?
C226 N221 Ni2 127.5(2) . . ?
C222 N221 Ni2 114.5(2) . . ?
C236 N231 C232 118.2(3) . . ?
C236 N231 Ni2 127.6(3) . . ?
C232 N231 Ni2 114.2(2) . . ?
C246 N241 C242 116.6(3) . . ?
C246 N241 Ni2 131.4(2) . . ?
C242 N241 Ni2 111.5(2) . . ?
C256 N251 C252 117.3(3) . . ?
C256 N251 Ni2 130.3(2) . . ?
C252 N251 Ni2 112.3(2) . . ?
N101 C102 C152 117.3(3) . . ?
N101 C102 S103 112.4(3) . . ?
C152 C102 S103 130.3(2) . . ?
C105 C104 S103 110.8(3) . . ?
N101 C105 C104 112.2(3) . . ?
N101 C105 C122 113.6(3) . . ?
C104 C105 C122 134.0(3) . . ?
N111 C112 C142 116.9(3) . . ?
N111 C112 S113 112.5(2) . . ?
C142 C112 S113 130.5(2) . . ?
C115 C114 S113 110.7(3) . . ?
N111 C115 C114 113.1(3) . . ?
N111 C115 C132 113.6(3) . . ?
C114 C115 C132 133.2(3) . . ?
N121 C122 C123 121.5(3) . . ?
N121 C122 C105 113.8(3) . . ?
C123 C122 C105 124.6(3) . . ?
C124 C123 C122 118.6(4) . . ?
C123 C124 C125 119.9(4) . . ?
C124 C125 C126 118.9(4) . . ?
N121 C126 C125 122.4(4) . . ?
N131 C132 C133 122.2(4) . . ?
N131 C132 C115 113.7(3) . . ?
C133 C132 C115 124.0(3) . . ?
C132 C133 C134 118.3(4) . . ?
C133 C134 C135 119.2(5) . . ?
C136 C135 C134 118.9(5) . . ?
C135 C136 N131 122.8(4) . . ?
N141 C142 C143 123.1(3) . . ?
N141 C142 C112 112.5(3) . . ?
C143 C142 C112 124.4(3) . . ?
C144 C143 C142 118.4(3) . . ?
C143 C144 C145 119.8(3) . . ?
C144 C145 C146 118.5(3) . . ?
N141 C146 C145 123.4(3) . . ?
N141 C146 C246 115.0(3) . . ?
C145 C146 C246 121.5(3) . . ?
N151 C152 C153 123.1(3) . . ?
N151 C152 C102 112.5(3) . . ?
C153 C152 C102 124.5(3) . . ?
C154 C153 C152 118.0(3) . . ?
C153 C154 C155 120.8(3) . . ?
C154 C155 C156 117.5(3) . . ?
N151 C156 C155 122.8(3) . . ?
N151 C156 C256 114.5(3) . . ?
C155 C156 C256 122.6(3) . . ?
N201 C202 C242 117.6(3) . . ?
N201 C202 S203 112.4(2) . . ?
C242 C202 S203 130.0(3) . . ?
C205 C204 S203 111.4(3) . . ?
N201 C205 C204 112.0(4) . . ?
N201 C205 C232 113.8(3) . . ?
C204 C205 C232 134.1(3) . . ?
C213 C212 N211 113.2(3) . . ?
C213 C212 C222 133.4(3) . . ?
N211 C212 C222 113.4(3) . . ?
C212 C213 S214 111.2(3) . . ?
N211 C215 C252 116.5(3) . . ?
N211 C215 S214 112.6(3) . . ?
C252 C215 S214 130.9(3) . . ?
N221 C222 C223 121.6(3) . . ?
N221 C222 C212 113.6(3) . . ?
C223 C222 C212 124.8(3) . . ?
C224 C223 C222 119.7(3) . . ?
C223 C224 C225 119.9(3) . . ?
C226 C225 C224 117.5(3) . . ?
N221 C226 C225 123.4(3) . . ?
N231 C232 C233 121.9(4) . . ?
N231 C232 C205 113.9(3) . . ?
C233 C232 C205 124.1(4) . . ?
C234 C233 C232 118.7(4) . . ?
C235 C234 C233 119.7(4) . . ?
C234 C235 C236 119.3(4) . . ?
N231 C236 C235 122.2(4) . . ?
N241 C242 C243 123.4(3) . . ?
N241 C242 C202 112.2(3) . . ?
C243 C242 C202 124.5(3) . . ?
C242 C243 C244 118.8(3) . . ?
C245 C244 C243 119.1(3) . . ?
C244 C245 C246 119.5(3) . . ?
N241 C246 C245 122.6(3) . . ?
N241 C246 C146 115.2(3) . . ?
C245 C246 C146 122.1(3) . . ?
N251 C252 C253 123.3(3) . . ?
N251 C252 C215 112.3(3) . . ?
C253 C252 C215 124.4(3) . . ?
C254 C253 C252 118.3(3) . . ?
C255 C254 C253 119.1(3) . . ?
C254 C255 C256 119.6(3) . . ?
N251 C256 C255 122.4(3) . . ?
N251 C256 C156 114.6(3) . . ?
C255 C256 C156 122.8(3) . . ?
N901 O910 N911 57.3(10) . . ?
N901 O902 N911 43.5(8) . . ?
N901 N911 C912 162.9(14) . . ?
N901 N911 O910 57.0(10) . . ?
C912 N911 O910 131.2(15) . . ?
N901 N911 O902 58.4(11) . . ?
C912 N911 O902 116.4(11) . . ?
O910 N911 O902 112.4(14) . . ?
N911 N901 O910 65.7(10) . . ?
N911 N901 C900 170.8(12) . . ?
O910 N901 C900 111.2(14) . . ?
N911 N901 O902 78.1(13) . . ?
O910 N901 O902 138.4(15) . . ?
C900 N901 O902 107.6(11) . . ?
N701 O702 O750 39.4(14) . . ?
O702 N701 O703 143(3) . . ?
O702 N701 C700 90(2) . . ?
O703 N701 C700 126(2) . . ?
O750 C700 N701 94(4) . . ?
O750 O703 N701 44.8(12) . . ?
N601 O603 O650 89(3) . . ?
O603 N601 O602 76(3) . . ?
O603 N601 C600 137(5) . . ?
O602 N601 C600 73(3) . . ?
O703 O750 C700 92(5) . . ?
O703 O750 O702 59.3(10) . . ?
C700 O750 O702 36(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 N111 1.958(3) . ?
Ni1 N101 1.958(2) . ?
Ni1 N121 2.136(3) . ?
Ni1 N131 2.139(3) . ?
Ni1 N151 2.321(3) . ?
Ni1 N141 2.330(3) . ?
Ni2 N211 1.955(2) . ?
Ni2 N201 1.965(3) . ?
Ni2 N231 2.137(3) . ?
Ni2 N221 2.158(3) . ?
Ni2 N251 2.302(3) . ?
Ni2 N241 2.369(3) . ?
S103 C104 1.710(4) . ?
S103 C102 1.718(3) . ?
S113 C114 1.703(4) . ?
S113 C112 1.711(3) . ?
S203 C204 1.693(5) . ?
S203 C202 1.711(3) . ?
S214 C213 1.703(4) . ?
S214 C215 1.714(3) . ?
Cl1 O12 1.389(3) . ?
Cl1 O14 1.417(3) . ?
Cl1 O11 1.427(3) . ?
Cl1 O13 1.453(4) . ?
Cl2 O24 1.343(4) . ?
Cl2 O23 1.399(4) . ?
Cl2 O21 1.427(4) . ?
Cl2 O22 1.450(4) . ?
Cl3 O34B 1.304(10) . ?
Cl3 O32 1.369(3) . ?
Cl3 O31A 1.380(10) . ?
Cl3 O33 1.434(3) . ?
Cl3 O34A 1.490(9) . ?
Cl3 O31B 1.480(12) . ?
Cl4 O44A 1.249(12) . ?
Cl4 O41A 1.296(15) . ?
Cl4 O43A 1.443(10) . ?
Cl4 O42 1.436(4) . ?
Cl4 O43B 1.465(6) . ?
Cl4 O41B 1.471(16) . ?
Cl4 O44B 1.518(11) . ?
O31A O31B 0.868(18) . ?
O31A O34B 1.60(2) . ?
O34A O34B 0.899(17) . ?
O41A O41B 0.58(3) . ?
O43A O43B 1.115(16) . ?
O43A O44A 1.599(17) . ?
O44A O44B 0.711(19) . ?
N101 C102 1.303(4) . ?
N101 C105 1.370(4) . ?
N111 C112 1.308(4) . ?
N111 C115 1.356(4) . ?
N121 C126 1.338(4) . ?
N121 C122 1.362(4) . ?
N131 C136 1.353(5) . ?
N131 C132 1.355(4) . ?
N141 C146 1.337(4) . ?
N141 C142 1.362(4) . ?
N151 C156 1.331(4) . ?
N151 C152 1.362(4) . ?
N201 C202 1.322(4) . ?
N201 C205 1.362(4) . ?
N211 C215 1.309(4) . ?
N211 C212 1.363(4) . ?
N221 C226 1.338(4) . ?
N221 C222 1.365(4) . ?
N231 C236 1.324(5) . ?
N231 C232 1.373(5) . ?
N241 C246 1.342(4) . ?
N241 C242 1.363(4) . ?
N251 C256 1.331(4) . ?
N251 C252 1.366(4) . ?
C102 C152 1.456(5) . ?
C104 C105 1.373(5) . ?
C105 C122 1.460(5) . ?
C112 C142 1.463(5) . ?
C114 C115 1.361(4) . ?
C115 C132 1.467(5) . ?
C122 C123 1.403(5) . ?
C123 C124 1.377(6) . ?
C124 C125 1.378(6) . ?
C125 C126 1.388(5) . ?
C132 C133 1.382(6) . ?
C133 C134 1.388(7) . ?
C134 C135 1.398(8) . ?
C135 C136 1.351(7) . ?
C142 C143 1.392(4) . ?
C143 C144 1.377(5) . ?
C144 C145 1.378(5) . ?
C145 C146 1.396(4) . ?
C146 C246 1.483(4) . ?
C152 C153 1.388(4) . ?
C153 C154 1.369(6) . ?
C154 C155 1.389(5) . ?
C155 C156 1.409(4) . ?
C156 C256 1.483(4) . ?
C202 C242 1.458(5) . ?
C204 C205 1.382(5) . ?
C205 C232 1.457(5) . ?
C212 C213 1.351(5) . ?
C212 C222 1.465(5) . ?
C215 C252 1.465(5) . ?
C222 C223 1.380(5) . ?
C223 C224 1.367(5) . ?
C224 C225 1.391(5) . ?
C225 C226 1.392(5) . ?
C232 C233 1.378(5) . ?
C233 C234 1.378(7) . ?
C234 C235 1.365(7) . ?
C235 C236 1.390(5) . ?
C242 C243 1.372(5) . ?
C243 C244 1.380(5) . ?
C244 C245 1.362(5) . ?
C245 C246 1.393(4) . ?
C252 C253 1.383(5) . ?
C253 C254 1.379(5) . ?
C254 C255 1.375(5) . ?
C255 C256 1.394(5) . ?
O910 N901 1.111(11) . ?
O910 N911 1.208(13) . ?
O902 N901 1.380(13) . ?
O902 N911 1.586(15) . ?
N911 N901 1.116(19) . ?
N911 C912 1.103(17) . ?
N901 C900 1.267(18) . ?
O702 N701 1.290(12) . ?
O702 O750 2.33(3) . ?
N701 O703 1.034(13) . ?
N701 C700 1.43(2) . ?
C700 O750 0.54(5) . ?
O703 O750 2.12(3) . ?
O603 N601 1.25(2) . ?
O603 O650 1.46(5) . ?
C600 N601 1.51(2) . ?
N601 O602 1.25(2) . ?
