#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/93/4119355.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_4119355
loop_
_publ_author_name
'Imogen A. Riddell'
'Yana R. Hristova'
'Jack K. Clegg'
'Christopher S. Wood'
'Boris Breiner'
'Jonathan R. Nitschke'
_publ_section_title
;
 Five Discrete Multinuclear Metal-Organic Assemblies from One Ligand:
 Deciphering the Effects of Different Templates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2723
_journal_page_last               2733
_journal_paper_doi               10.1021/ja311285b
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
;
C208 H156 N32 Ni6, 6(C6 H14 O), 8(C2 H3 N), 12(C O3 F3 S)
;
_chemical_formula_sum            'C272 H284 F36 N40 Ni6 O42 S12'
_chemical_formula_weight         6206.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           181
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      181
_symmetry_space_group_name_Hall  'P 64 2 (0 0 2)'
_symmetry_space_group_name_H-M   'P 64 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.9120(2)
_cell_length_b                   21.9120(2)
_cell_length_c                   54.0560(9)
_cell_measurement_reflns_used    411853
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     22477.0(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker-Nonius Roper CCD camera on κ-goniostat
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            106823
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.777258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             9648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
included as residual solvent and missing anions
;
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7821
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.1208
_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)+(0.1862P)²+74.6980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3155
_refine_ls_wR_factor_ref         0.3205
_reflns_number_gt                7262
_reflns_number_total             7821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311285b_si_001_06.cif
_cod_data_source_block           NiGrid
_cod_original_sg_symbol_Hall
;
P 64 2c (00-1)
;
_cod_database_code               4119355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, x, z+2/3'
'y, -x+y, z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'y, x, -z+1/3'
'-y, -x, -z+1/3'
'x, x-y, -z+2/3'
'-x+y, 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
C1 C 0.1440(8) -0.0877(11) 0.5870(4) 0.125(3) Uani 1 1 d . . .
C2 C 0.1045(8) -0.1303(10) 0.5685(4) 0.125(3) Uani 1 1 d . . .
H2 H 0.1269 -0.1405 0.5555 0.150 Uiso 1 1 calc R . .
C3 C 0.0284(7) -0.1611(11) 0.5680(3) 0.125(3) Uani 1 1 d D . .
H3 H -0.0005 -0.1967 0.5565 0.150 Uiso 1 1 calc R . .
C4 C 0.0019(9) -0.1363(11) 0.5845(4) 0.125(3) Uani 1 1 d . . .
C5 C 0.0362(6) -0.0990(9) 0.6022(3) 0.125(3) Uani 1 1 d D . .
H5 H 0.0125 -0.0902 0.6153 0.150 Uiso 1 1 calc R . .
C6 C 0.1103(8) -0.0693(10) 0.6032(4) 0.125(3) Uani 1 1 d . . .
H6 H 0.1365 -0.0357 0.6157 0.150 Uiso 1 1 calc R . .
C7 C -0.0827(6) -0.1659(9) 0.5822(3) 0.125(3) Uani 1 1 d D . .
H7A H -0.0973 -0.1442 0.5950 0.188 Uiso 0.50 1 calc PR . .
H7B H -0.1084 -0.2172 0.5843 0.188 Uiso 0.50 1 calc PR . .
H7C H -0.0931 -0.1540 0.5658 0.188 Uiso 0.50 1 calc PR . .
H7D H -0.1019 -0.1994 0.5684 0.188 Uiso 0.50 1 calc PR . .
H7E H -0.0908 -0.1264 0.5791 0.188 Uiso 0.50 1 calc PR . .
H7F H -0.1061 -0.1896 0.5976 0.188 Uiso 0.50 1 calc PR . .
C8 C 0.2412(6) -0.1037(7) 0.5870(2) 0.063(3) Uani 1 1 d . . .
H8 H 0.2092 -0.1530 0.5863 0.075 Uiso 1 1 calc R . .
C9 C 0.3188(6) -0.0769(8) 0.58699(18) 0.062(3) Uani 1 1 d . . .
C10 C 0.4254(6) 0.0200(6) 0.59239(17) 0.050(3) Uani 1 1 d . . .
H10 H 0.4524 0.0691 0.5958 0.060 Uiso 1 1 calc R . .
C11 C 0.4610(6) -0.0168(6) 0.58807(18) 0.056(3) Uani 1 1 d . . .
C12 C 0.4176(7) -0.0883(7) 0.58282(19) 0.065(3) Uani 1 1 d . . .
H12 H 0.4385 -0.1161 0.5789 0.078 Uiso 1 1 calc R . .
C13 C 0.3455(6) -0.1193(7) 0.5831(2) 0.063(3) Uani 1 1 d . . .
H13 H 0.3160 -0.1686 0.5807 0.075 Uiso 1 1 calc R . .
C14 C 0.4164(10) 0.1959(10) 0.6112(3) 0.116(2) Uani 1 1 d D . .
C15 C 0.4355(10) 0.1694(10) 0.6320(3) 0.116(2) Uani 1 1 d . . .
H15 H 0.4284 0.1230 0.6320 0.139 Uiso 1 1 calc R . .
C16 C 0.4645(10) 0.2125(8) 0.6521(3) 0.116(2) Uani 1 1 d D . .
H16 H 0.4791 0.1962 0.6659 0.139 Uiso 1 1 calc R . .
C17 C 0.4727(10) 0.2782(9) 0.6527(3) 0.116(2) Uani 1 1 d D . .
C18 C 0.4516(9) 0.3010(10) 0.6330(3) 0.116(2) Uani 1 1 d D . .
H18 H 0.4570 0.3468 0.6338 0.139 Uiso 1 1 calc R . .
C19 C 0.4212(10) 0.2597(10) 0.6107(3) 0.116(2) Uani 1 1 d . . .
H19 H 0.4061 0.2761 0.5970 0.139 Uiso 1 1 calc R . .
C20 C 0.5020(10) 0.3238(8) 0.6758(3) 0.116(2) Uani 1 1 d D . .
H20A H 0.5053 0.3696 0.6729 0.173 Uiso 0.50 1 calc PR . .
H20B H 0.5489 0.3310 0.6794 0.173 Uiso 0.50 1 calc PR . .
H20C H 0.4706 0.3003 0.6898 0.173 Uiso 0.50 1 calc PR . .
H20D H 0.5113 0.2977 0.6885 0.173 Uiso 0.50 1 calc PR . .
H20E H 0.4676 0.3362 0.6820 0.173 Uiso 0.50 1 calc PR . .
H20F H 0.5459 0.3669 0.6716 0.173 Uiso 0.50 1 calc PR . .
C21 C 0.4064(7) 0.1698(7) 0.5683(2) 0.070(3) Uani 1 1 d . . .
H21 H 0.4416 0.2177 0.5660 0.084 Uiso 1 1 calc R . .
C22 C 0.3775(7) 0.1248(9) 0.5475(3) 0.081(4) Uani 1 1 d . . .
C23 C 0.2983(7) 0.0107(7) 0.5338(2) 0.062(3) Uani 1 1 d . . .
H23 H 0.2593 -0.0349 0.5368 0.075 Uiso 1 1 calc R . .
C24 C 0.3246(6) 0.0264(7) 0.5098(2) 0.070(3) Uani 1 1 d . . .
C25 C 0.3780(8) 0.0960(7) 0.5049(2) 0.085(4) Uani 1 1 d . . .
H25 H 0.3969 0.1094 0.4887 0.102 Uiso 1 1 calc R . .
C26 C 0.4022(7) 0.1433(8) 0.5234(3) 0.092(4) Uani 1 1 d . . .
H26 H 0.4370 0.1907 0.5199 0.110 Uiso 1 1 calc R . .
C27 C 0.2263(6) 0.1230(8) 0.5673(2) 0.148(4) Uani 1 1 d G . .
C28 C 0.1919(6) 0.0807(6) 0.5470(2) 0.148(4) Uani 1 1 d G . .
H28 H 0.1752 0.0315 0.5477 0.177 Uiso 1 1 calc R . .
C29 C 0.1820(5) 0.1103(6) 0.5258(2) 0.148(4) Uani 1 1 d G . .
H29 H 0.1585 0.0813 0.5119 0.177 Uiso 1 1 calc R . .
C30 C 0.2065(4) 0.1822(6) 0.52476(17) 0.148(4) Uani 1 1 d G . .
C31 C 0.2409(5) 0.2246(6) 0.5450(2) 0.148(4) Uani 1 1 d G . .
H31 H 0.2576 0.2738 0.5444 0.177 Uiso 1 1 calc R . .
C32 C 0.2508(6) 0.1950(8) 0.56632(18) 0.148(4) Uani 1 1 d G . .
H32 H 0.2743 0.2239 0.5802 0.177 Uiso 1 1 calc R . .
C33 C 0.1947(7) 0.2077(9) 0.4996(2) 0.148(4) Uani 1 1 d G . .
H33A H 0.2131 0.2587 0.5003 0.221 Uiso 0.50 1 calc PR . .
H33B H 0.1441 0.1836 0.4959 0.221 Uiso 0.50 1 calc PR . .
H33C H 0.2193 0.1971 0.4866 0.221 Uiso 0.50 1 calc PR . .
H33D H 0.1712 0.1676 0.4883 0.221 Uiso 0.50 1 calc PR . .
H33E H 0.2402 0.2427 0.4926 0.221 Uiso 0.50 1 calc PR . .
H33F H 0.1651 0.2292 0.5019 0.221 Uiso 0.50 1 calc PR . .
C34 C 0.2251(9) 0.1097(9) 0.6101(3) 0.099(5) Uani 1 1 d . . .
H34 H 0.2044 0.1387 0.6116 0.118 Uiso 1 1 calc R . .
C35 C 0.2447(8) 0.0856(8) 0.6330(3) 0.091(4) Uani 1 1 d . . .
C36 C 0.2937(6) 0.0238(7) 0.6462(2) 0.070(3) Uani 1 1 d . . .
H36 H 0.3145 -0.0044 0.6429 0.084 Uiso 1 1 calc R . .
C37 C 0.2826(6) 0.0346(7) 0.67166(19) 0.068(3) Uani 1 1 d . . .
C38 C 0.2451(7) 0.0683(9) 0.6759(3) 0.090(4) Uani 1 1 d . . .
H38 H 0.2322 0.0727 0.6923 0.109 Uiso 1 1 calc R . .
C39 C 0.2267(9) 0.0952(10) 0.6567(3) 0.104(5) Uani 1 1 d . . .
H39 H 0.2020 0.1200 0.6593 0.125 Uiso 1 1 calc R . .
C40 C 0.3099(7) 0.0079(7) 0.6915(2) 0.070(3) Uani 1 1 d . . .
C41 C 0.3775(6) 0.0172(7) 0.6896(2) 0.066(3) Uani 1 1 d . . .
H41 H 0.4061 0.0447 0.6762 0.079 Uiso 1 1 calc R . .
C42 C 0.3629(7) -0.0508(7) 0.7240(2) 0.076(4) Uani 1 1 d . . .
C43 C 0.2989(8) -0.0575(8) 0.7283(3) 0.087(4) Uani 1 1 d . . .
H43 H 0.2734 -0.0819 0.7427 0.104 Uiso 1 1 calc R . .
C44 C 0.2700(7) -0.0295(9) 0.7124(2) 0.096(5) Uani 1 1 d . . .
H44 H 0.2247 -0.0354 0.7154 0.115 Uiso 1 1 calc R . .
C45 C 0.3948(9) -0.0824(10) 0.7378(3) 0.109(5) Uani 1 1 d . . .
H45 H 0.3719 -0.1105 0.7519 0.131 Uiso 1 1 calc R . .
C46 C 0.4901(8) -0.1045(9) 0.7445(3) 0.179(4) Uani 1 1 d GD . .
C47 C 0.5190(9) -0.1386(9) 0.7314(2) 0.179(4) Uani 1 1 d GD . .
H47 H 0.5094 -0.1478 0.7143 0.215 Uiso 1 1 calc R . .
C48 C 0.5619(9) -0.1592(9) 0.7434(2) 0.179(4) Uani 1 1 d GD . .
H48 H 0.5817 -0.1824 0.7344 0.215 Uiso 1 1 calc R . .
C49 C 0.5759(7) -0.1457(8) 0.7685(2) 0.179(4) Uani 1 1 d GD . .
C50 C 0.5470(8) -0.1117(8) 0.7816(2) 0.179(4) Uani 1 1 d GD . .
H50 H 0.5566 -0.1025 0.7988 0.215 Uiso 1 1 calc R . .
C51 C 0.5041(9) -0.0911(9) 0.7696(3) 0.179(4) Uani 1 1 d G . .
H51 H 0.4844 -0.0678 0.7786 0.215 Uiso 1 1 calc R . .
C52 C 0.6207(10) -0.1698(11) 0.7818(3) 0.179(4) Uani 1 1 d D . .
H52A H 0.6272 -0.1540 0.7990 0.269 Uiso 0.50 1 calc PR . .
H52B H 0.6667 -0.1498 0.7736 0.269 Uiso 0.50 1 calc PR . .
H52C H 0.5973 -0.2214 0.7813 0.269 Uiso 0.50 1 calc PR . .
H52D H 0.6336 -0.1961 0.7703 0.269 Uiso 0.50 1 calc PR . .
H52E H 0.5941 -0.2004 0.7956 0.269 Uiso 0.50 1 calc PR . .
H52F H 0.6635 -0.1287 0.7880 0.269 Uiso 0.50 1 calc PR . .
N1 N 0.2181(5) -0.0615(7) 0.58778(16) 0.077(3) Uani 1 1 d . . .
N2 N 0.3578(5) -0.0088(5) 0.59199(17) 0.060(2) Uani 1 1 d . . .
N3 N 0.3852(6) 0.1460(6) 0.58986(19) 0.076(3) Uani 1 1 d D . .
N4 N 0.3222(5) 0.0520(7) 0.5515(2) 0.074(3) Uani 1 1 d . . .
N5 N 0.2354(5) 0.0924(6) 0.5888(2) 0.083(3) Uani 1 1 d . . .
N6 N 0.2778(5) 0.0488(6) 0.6278(2) 0.074(3) Uani 1 1 d . . .
N7 N 0.4042(5) -0.0087(6) 0.70471(17) 0.082(3) Uani 1 1 d . . .
N8 N 0.4529(7) -0.0727(7) 0.7311(2) 0.093(4) Uani 1 1 d D . .
C53 C 0.6445(7) 0.1838(8) 0.66482(17) 0.1050(9) Uani 1 1 d D . .
O1 O 0.5269(5) 0.0756(6) 0.67591(18) 0.1050(9) Uani 1 1 d . . .
O2 O 0.6061(5) 0.0611(6) 0.64707(18) 0.1050(9) Uani 1 1 d . . .
O3 O 0.5471(5) 0.1237(6) 0.63327(18) 0.1050(9) Uani 1 1 d . . .
F1 F 0.6196(4) 0.2260(5) 0.67257(13) 0.1050(9) Uani 1 1 d D . .
F2 F 0.6759(4) 0.1682(5) 0.68349(13) 0.1050(9) Uani 1 1 d D . .
F3 F 0.6877(4) 0.2110(5) 0.64488(13) 0.1050(9) Uani 1 1 d D . .
S1 S 0.5713(2) 0.0991(3) 0.65299(8) 0.1050(9) Uani 1 1 d . . .
S2 S 0.1934(3) -0.2450(4) 0.53769(10) 0.207(2) Uani 1 1 d G . .
O4 O 0.1988(5) -0.1771(4) 0.53720(16) 0.207(2) Uani 1 1 d G . .
O5 O 0.2375(3) -0.2533(6) 0.52029(15) 0.207(2) Uani 1 1 d G . .
O6 O 0.1911(4) -0.2726(6) 0.56186(11) 0.207(2) Uani 1 1 d G . .
F4 F 0.0907(5) -0.3696(4) 0.52494(17) 0.207(2) Uani 1 1 d G . .
F5 F 0.0565(3) -0.3026(6) 0.54032(16) 0.207(2) Uani 1 1 d G . .
F6 F 0.0974(4) -0.2846(5) 0.50352(12) 0.207(2) Uani 1 1 d G . .
C54 C 0.1053(3) -0.3029(4) 0.52608(10) 0.207(2) Uani 1 1 d G . .
S3 S 0.5000 0.0000 0.5187(3) 0.154(7) Uani 0.50 2 d SPG A -1
C55 C 0.5007(11) 0.0027(13) 0.4853(3) 0.154(7) Uani 0.25 1 d PG A -1
O8 O 0.4494(10) 0.0144(13) 0.5260(4) 0.154(7) Uani 0.25 1 d PG A -1
O7 O 0.5727(5) 0.0518(8) 0.5254(4) 0.154(7) Uani 0.25 1 d PG A -1
O9 O 0.4866(12) -0.0722(4) 0.5228(4) 0.154(7) Uani 0.25 1 d PG A -1
F7 F 0.551(2) -0.007(2) 0.4751(3) 0.154(7) Uani 0.25 1 d PG A -1
F8 F 0.4418(17) -0.0417(14) 0.4757(4) 0.154(7) Uani 0.25 1 d PG A -1
F9 F 0.5171(11) 0.0681(14) 0.4780(4) 0.154(7) Uani 0.25 1 d PG A -1
S4 S 0.2933(9) 0.2401(8) 0.7060(2) 0.220(4) Uiso 0.50 1 d PG . .
O11 O 0.3431(12) 0.2160(12) 0.7046(4) 0.220(4) Uiso 0.50 1 d PG . .
O10 O 0.2216(9) 0.1856(10) 0.7045(4) 0.220(4) Uiso 0.50 1 d PG . .
O12 O 0.3085(14) 0.2932(11) 0.7242(3) 0.220(4) Uiso 0.50 1 d PG . .
F10 F 0.2643(11) 0.3138(11) 0.6749(4) 0.220(4) Uiso 0.50 1 d PG . .
F11 F 0.3720(9) 0.3417(9) 0.6754(4) 0.220(4) Uiso 0.50 1 d PG . .
F12 F 0.2960(14) 0.2462(11) 0.6579(2) 0.220(4) Uiso 0.50 1 d PG . .
C56 C 0.3073(8) 0.2877(8) 0.6772(2) 0.220(4) Uiso 0.50 1 d PG . .
Ni1 Ni 0.29931(8) 0.04467(9) 0.59051(3) 0.0669(5) Uani 1 1 d . . .
Ni2 Ni 0.5000 0.0000 0.70304(4) 0.0731(7) Uani 1 2 d S . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 C1 C2 115.9(16) . .
C6 C1 N1 123.4(19) . .
C2 C1 N1 120.5(19) . .
C1 C2 C3 121.8(19) . .
C1 C2 H2 119.1 . .
C3 C2 H2 119.1 . .
C4 C3 C2 116(2) . .
C4 C3 H3 122.1 . .
C2 C3 H3 122.1 . .
C5 C4 C3 123.3(18) . .
C5 C4 C7 121.0(18) . .
C3 C4 C7 115.4(17) . .
C4 C5 C6 121(2) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C1 C6 C5 121(2) . .
C1 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C7 H7D 109.5 . .
H7A C7 H7D 141.1 . .
H7B C7 H7D 56.3 . .
H7C C7 H7D 56.3 . .
C4 C7 H7E 109.5 . .
H7A C7 H7E 56.3 . .
H7B C7 H7E 141.1 . .
H7C C7 H7E 56.3 . .
H7D C7 H7E 109.5 . .
C4 C7 H7F 109.5 . .
H7A C7 H7F 56.3 . .
H7B C7 H7F 56.3 . .
H7C C7 H7F 141.1 . .
H7D C7 H7F 109.5 . .
H7E C7 H7F 109.5 . .
N1 C8 C9 120.6(12) . .
N1 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
N2 C9 C13 123.6(10) . .
N2 C9 C8 114.1(11) . .
C13 C9 C8 122.2(12) . .
N2 C10 C11 123.5(10) . .
N2 C10 H10 118.2 . .
C11 C10 H10 118.2 . .
C10 C11 C12 114.8(10) . .
C10 C11 C11 123.5(14) . 2_655
C12 C11 C11 121.6(13) . 2_655
C13 C12 C11 121.5(11) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C9 C13 C12 116.9(12) . .
C9 C13 H13 121.6 . .
C12 C13 H13 121.6 . .
C19 C14 C15 123.7(18) . .
C19 C14 N3 120.6(16) . .
C15 C14 N3 115.5(15) . .
C16 C15 C14 118.4(17) . .
C16 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
C17 C16 C15 121.4(18) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C18 C17 C16 118.9(17) . .
C18 C17 C20 120.8(14) . .
C16 C17 C20 120.3(15) . .
C17 C18 C19 124.0(17) . .
C17 C18 H18 118.0 . .
C19 C18 H18 118.0 . .
C14 C19 C18 113.6(17) . .
C14 C19 H19 123.2 . .
C18 C19 H19 123.2 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C20 H20D 109.5 . .
H20A C20 H20D 141.1 . .
H20B C20 H20D 56.3 . .
H20C C20 H20D 56.3 . .
C17 C20 H20E 109.5 . .
H20A C20 H20E 56.3 . .
H20B C20 H20E 141.1 . .
H20C C20 H20E 56.3 . .
H20D C20 H20E 109.5 . .
C17 C20 H20F 109.5 . .
H20A C20 H20F 56.3 . .
H20B C20 H20F 56.3 . .
H20C C20 H20F 141.1 . .
H20D C20 H20F 109.5 . .
H20E C20 H20F 109.5 . .
N3 C21 C22 119.9(13) . .
N3 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C26 C22 C21 124.5(14) . .
C26 C22 N4 116.5(13) . .
C21 C22 N4 118.8(12) . .
N4 C23 C24 124.6(13) . .
N4 C23 H23 117.7 . .
C24 C23 H23 117.7 . .
C23 C24 C25 117.3(12) . .
C23 C24 C24 122.1(15) . 7_556
C25 C24 C24 120.6(13) . 7_556
C26 C25 C24 119.4(12) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C25 C26 C22 121.7(14) . .
C25 C26 H26 119.1 . .
C22 C26 H26 119.1 . .
C28 C27 C32 120.0 . .
C28 C27 N5 119.5(11) . .
C32 C27 N5 120.5(11) . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 C33 126.0 . .
C29 C30 C33 114.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C30 C33 H33D 109.5 . .
H33A C33 H33D 141.1 . .
H33B C33 H33D 56.3 . .
H33C C33 H33D 56.3 . .
C30 C33 H33E 109.5 . .
H33A C33 H33E 56.3 . .
H33B C33 H33E 141.1 . .
H33C C33 H33E 56.3 . .
H33D C33 H33E 109.5 . .
C30 C33 H33F 109.5 . .
H33A C33 H33F 56.3 . .
H33B C33 H33F 56.3 . .
H33C C33 H33F 141.1 . .
H33D C33 H33F 109.5 . .
H33E C33 H33F 109.5 . .
N5 C34 C35 121.5(13) . .
N5 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
N6 C35 C39 124.0(13) . .
N6 C35 C34 112.0(13) . .
C39 C35 C34 123.9(12) . .
N6 C36 C37 125.0(11) . .
N6 C36 H36 117.5 . .
C37 C36 H36 117.5 . .
C38 C37 C36 116.5(11) . .
C38 C37 C40 124.0(10) . .
C36 C37 C40 119.5(10) . .
C39 C38 C37 119.7(12) . .
C39 C38 H38 120.2 . .
C37 C38 H38 120.2 . .
C38 C39 C35 118.3(12) . .
C38 C39 H39 120.9 . .
C35 C39 H39 120.9 . .
C41 C40 C44 116.5(12) . .
C41 C40 C37 119.9(10) . .
C44 C40 C37 123.6(12) . .
N7 C41 C40 124.9(11) . .
N7 C41 H41 117.5 . .
C40 C41 H41 117.5 . .
C43 C42 N7 119.9(13) . .
C43 C42 C45 126.3(12) . .
N7 C42 C45 113.8(13) . .
C42 C43 C44 121.4(12) . .
C42 C43 H43 119.3 . .
C44 C43 H43 119.3 . .
C43 C44 C40 118.0(13) . .
C43 C44 H44 121.0 . .
C40 C44 H44 121.0 . .
N8 C45 C42 118.8(13) . .
N8 C45 H45 120.6 . .
C42 C45 H45 120.6 . .
C47 C46 C51 120.0 . .
C47 C46 N8 120.2(11) . .
C51 C46 N8 119.1(11) . .
C46 C47 C48 120.0 . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 C49 C50 120.0 . .
C48 C49 C52 120.2(4) . .
C50 C49 C52 119.8(4) . .
C49 C50 C51 120.0 . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C50 C51 C46 120.0 . .
C50 C51 H51 120.0 . .
C46 C51 H51 120.0 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C49 C52 H52D 109.5 . .
H52A C52 H52D 141.1 . .
H52B C52 H52D 56.3 . .
H52C C52 H52D 56.3 . .
C49 C52 H52E 109.5 . .
H52A C52 H52E 56.3 . .
H52B C52 H52E 141.1 . .
H52C C52 H52E 56.3 . .
H52D C52 H52E 109.5 . .
C49 C52 H52F 109.5 . .
H52A C52 H52F 56.3 . .
H52B C52 H52F 56.3 . .
H52C C52 H52F 141.1 . .
H52D C52 H52F 109.5 . .
H52E C52 H52F 109.5 . .
C8 N1 C1 120.0(14) . .
C8 N1 Ni1 112.6(8) . .
C1 N1 Ni1 127.4(12) . .
C10 N2 C9 119.5(9) . .
C10 N2 Ni1 126.3(8) . .
C9 N2 Ni1 112.7(7) . .
C21 N3 C14 118.0(13) . .
C21 N3 Ni1 113.9(10) . .
C14 N3 Ni1 127.4(10) . .
C23 N4 C22 120.1(11) . .
C23 N4 Ni1 134.7(9) . .
C22 N4 Ni1 105.2(9) . .
C34 N5 C27 121.4(12) . .
C34 N5 Ni1 111.4(9) . .
C27 N5 Ni1 123.9(8) . .
C36 N6 C35 116.2(12) . .
C36 N6 Ni1 128.5(8) . .
C35 N6 Ni1 115.2(9) . .
C41 N7 C42 118.7(11) . .
C41 N7 Ni2 127.7(8) . .
C42 N7 Ni2 113.6(9) . .
C45 N8 C46 122.3(13) . .
C45 N8 Ni2 114.9(11) . .
C46 N8 Ni2 122.4(10) . .
F1 C53 F2 111.7(8) . .
F1 C53 F3 112.0(8) . .
F2 C53 F3 111.8(8) . .
F1 C53 S1 110.3(9) . .
F2 C53 S1 107.3(9) . .
F3 C53 S1 103.2(8) . .
S1 O1 Ni2 137.7(7) . .
O3 S1 O2 118.0(7) . .
O3 S1 O1 116.9(6) . .
O2 S1 O1 115.5(7) . .
O3 S1 C53 100.4(6) . .
O2 S1 C53 102.5(6) . .
O1 S1 C53 98.5(5) . .
O5 S2 O6 115.5 . .
O5 S2 O4 114.3 . .
O6 S2 O4 115.1 . .
O5 S2 C54 103.6 . .
O6 S2 C54 102.7 . .
O4 S2 C54 103.2 . .
F5 C54 F6 107.8 . .
F5 C54 F4 106.4 . .
F6 C54 F4 107.1 . .
F5 C54 S2 112.1 . .
F6 C54 S2 111.2 . .
F4 C54 S2 111.9 . .
O8 S3 O7 116.6 . .
O8 S3 O9 117.4 . .
O7 S3 O9 110.5 . .
O8 S3 C55 106.2 . .
O7 S3 C55 103.5 . .
O9 S3 C55 100.2 . .
F8 C55 F7 107.9 . .
F8 C55 F9 108.7 . .
F7 C55 F9 104.5 . .
F8 C55 S3 113.2 . .
F7 C55 S3 113.6 . .
F9 C55 S3 108.6 . .
O10 S4 O12 115.5 . .
O10 S4 O11 114.3 . .
O12 S4 O11 115.1 . .
O10 S4 C56 103.6 . .
O12 S4 C56 102.7 . .
O11 S4 C56 103.2 . .
F12 F10 C56 103(8) 9_556 9_556
F12 F10 C56 98(5) 9_556 .
C56 F10 C56 65.3(18) 9_556 .
C56 F11 F11 85.8(4) . 9_556
F10 F12 C56 60(5) 9_556 .
F10 F12 C56 66(7) 9_556 9_556
C56 F12 C56 58.7(13) . 9_556
F10 C56 F11 91.0(4) 9_556 .
F10 C56 F12 16.9(3) 9_556 .
F11 C56 F12 107.8 . .
F10 C56 F10 112(2) 9_556 .
F11 C56 F10 106.4 . .
F12 C56 F10 107.1 . .
F10 C56 C56 62.8(12) 9_556 9_556
F11 C56 C56 91.3(4) . 9_556
F12 C56 C56 65(2) . 9_556
F10 C56 C56 52(2) . 9_556
F10 C56 F12 108.8(16) 9_556 9_556
F11 C56 F12 122.1(5) . 9_556
F12 C56 F12 99.7(18) . 9_556
F10 C56 F12 15.7(5) . 9_556
C56 C56 F12 56.3(12) 9_556 9_556
F10 C56 S4 120.9(19) 9_556 .
F11 C56 S4 112.1 . .
F12 C56 S4 111.2 . .
F10 C56 S4 111.9 . .
C56 C56 S4 155.6(11) 9_556 .
F12 C56 S4 103.1(15) 9_556 .
N3 Ni1 N6 94.2(4) . .
N3 Ni1 N1 173.1(4) . .
N6 Ni1 N1 91.8(4) . .
N3 Ni1 N2 96.7(4) . .
N6 Ni1 N2 101.5(4) . .
N1 Ni1 N2 78.7(4) . .
N3 Ni1 N5 86.6(4) . .
N6 Ni1 N5 78.6(4) . .
N1 Ni1 N5 98.0(5) . .
N2 Ni1 N5 176.7(4) . .
N3 Ni1 N4 81.4(4) . .
N6 Ni1 N4 173.3(5) . .
N1 Ni1 N4 92.9(4) . .
N2 Ni1 N4 84.1(4) . .
N5 Ni1 N4 96.1(4) . .
N7 Ni2 N7 174.9(6) . 2_655
N7 Ni2 O1 95.1(4) . 2_655
N7 Ni2 O1 88.5(4) 2_655 2_655
N7 Ni2 O1 88.5(4) . .
N7 Ni2 O1 95.1(4) 2_655 .
O1 Ni2 O1 89.5(6) 2_655 .
N7 Ni2 N8 97.8(5) . 2_655
N7 Ni2 N8 78.4(5) 2_655 2_655
O1 Ni2 N8 166.7(5) 2_655 2_655
O1 Ni2 N8 94.1(5) . 2_655
N7 Ni2 N8 78.4(5) . .
N7 Ni2 N8 97.8(5) 2_655 .
O1 Ni2 N8 94.1(5) 2_655 .
O1 Ni2 N8 166.7(5) . .
N8 Ni2 N8 85.3(7) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.33(3) .
C1 C2 1.35(3) .
C1 N1 1.427(19) .
C2 C3 1.45(2) .
C2 H2 0.9500 .
C3 C4 1.32(3) .
C3 H3 0.9500 .
C4 C5 1.24(3) .
C4 C7 1.634(18) .
C5 C6 1.42(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C7 H7D 0.9800 .
C7 H7E 0.9800 .
C7 H7F 0.9800 .
C8 N1 1.258(15) .
C8 C9 1.494(16) .
C8 H8 0.9500 .
C9 N2 1.325(15) .
C9 C13 1.341(16) .
C10 N2 1.287(14) .
C10 C11 1.394(14) .
C10 H10 0.9500 .
C11 C12 1.396(16) .
C11 C11 1.49(2) 2_655
C12 C13 1.372(17) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C19 1.35(2) .
C14 C15 1.42(2) .
C14 N3 1.50(2) .
C15 C16 1.37(2) .
C15 H15 0.9500 .
C16 C17 1.36(2) .
C16 H16 0.9500 .
C17 C18 1.35(2) .
C17 C20 1.52(2) .
C18 C19 1.46(2) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20 H20D 0.9800 .
C20 H20E 0.9800 .
C20 H20F 0.9800 .
C21 N3 1.268(15) .
C21 C22 1.417(19) .
C21 H21 0.9500 .
C22 C26 1.391(18) .
C22 N4 1.458(18) .
C23 N4 1.240(15) .
C23 C24 1.391(16) .
C23 H23 0.9500 .
C24 C25 1.408(18) .
C24 C24 1.46(3) 7_556
C25 C26 1.343(19) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C27 N5 1.402(12) .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 C33 1.5400 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 H33D 0.9800 .
C33 H33E 0.9800 .
C33 H33F 0.9800 .
C34 N5 1.271(17) .
C34 C35 1.489(19) .
C34 H34 0.9500 .
C35 N6 1.355(17) .
C35 C39 1.39(2) .
C36 N6 1.265(15) .
C36 C37 1.439(16) .
C36 H36 0.9500 .
C37 C38 1.370(18) .
C37 C40 1.484(16) .
C38 C39 1.354(19) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.396(16) .
C40 C44 1.412(17) .
C41 N7 1.287(15) .
C41 H41 0.9500 .
C42 C43 1.357(18) .
C42 N7 1.385(15) .
C42 C45 1.42(2) .
C43 C44 1.38(2) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 N8 1.235(17) .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 C51 1.3900 .
C46 N8 1.498(15) .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C49 C52 1.508(8) .
C50 C51 1.3900 .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C52 H52D 0.9800 .
C52 H52E 0.9800 .
C52 H52F 0.9800 .
N1 Ni1 2.113(11) .
N2 Ni1 2.126(8) .
N3 Ni1 2.073(12) .
N4 Ni1 2.155(11) .
N5 Ni1 2.128(10) .
N6 Ni1 2.083(11) .
N7 Ni2 2.013(11) .
N8 Ni2 2.065(11) .
C53 F1 1.354(9) .
C53 F2 1.357(9) .
C53 F3 1.359(9) .
C53 S1 1.857(17) .
O1 S1 1.499(10) .
O1 Ni2 2.064(11) .
O2 S1 1.418(11) .
O3 S1 1.413(11) .
S2 O5 1.4233 .
S2 O6 1.4309 .
S2 O4 1.4315 .
S2 C54 1.8111 .
F4 C54 1.3308 .
F5 C54 1.3202 .
F6 C54 1.3227 .
S3 O8 1.3537 .
S3 O7 1.4648 .
S3 O9 1.4733 .
S3 C55 1.8074 .
C55 F8 1.2763 .
C55 F7 1.3486 .
C55 F9 1.3514 .
S4 O10 1.4233 .
S4 O12 1.4310 .
S4 O11 1.4315 .
S4 C56 1.8109 .
F10 F12 0.395(4) 9_556
F10 C56 1.18(5) 9_556
F10 C56 1.3308 .
F11 C56 1.3202 .
F11 F11 1.49(4) 9_556
F12 F10 0.395(2) 9_556
F12 C56 1.3226 .
F12 C56 1.44(5) 9_556
C56 F10 1.18(3) 9_556
C56 C56 1.36(3) 9_556
C56 F12 1.44(3) 9_556
Ni2 N7 2.013(11) 2_655
Ni2 O1 2.064(11) 2_655
Ni2 N8 2.065(12) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -7(3) . .
N1 C1 C2 C3 176.4(14) . .
C1 C2 C3 C4 10(3) . .
C2 C3 C4 C5 -12(3) . .
C2 C3 C4 C7 174.6(13) . .
C3 C4 C5 C6 12(3) . .
C7 C4 C5 C6 -175.4(14) . .
C2 C1 C6 C5 6(3) . .
N1 C1 C6 C5 -177.6(14) . .
C4 C5 C6 C1 -9(3) . .
N1 C8 C9 N2 10.6(15) . .
N1 C8 C9 C13 -171.7(11) . .
N2 C10 C11 C12 0.9(15) . .
N2 C10 C11 C11 178.8(8) . 2_655
C10 C11 C12 C13 -2.8(15) . .
C11 C11 C12 C13 179.2(8) 2_655 .
N2 C9 C13 C12 -4.4(16) . .
C8 C9 C13 C12 178.1(10) . .
C11 C12 C13 C9 4.5(16) . .
C19 C14 C15 C16 -4(3) . .
N3 C14 C15 C16 179.9(15) . .
C14 C15 C16 C17 2(3) . .
C15 C16 C17 C18 0(3) . .
C15 C16 C17 C20 177.3(17) . .
C16 C17 C18 C19 -1(3) . .
C20 C17 C18 C19 -178.1(17) . .
C15 C14 C19 C18 3(3) . .
N3 C14 C19 C18 179.1(15) . .
C17 C18 C19 C14 -1(3) . .
N3 C21 C22 C26 -172.8(13) . .
N3 C21 C22 N4 1.7(17) . .
N4 C23 C24 C25 -5.7(18) . .
N4 C23 C24 C24 174.6(9) . 7_556
C23 C24 C25 C26 1.4(19) . .
C24 C24 C25 C26 -179.0(11) 7_556 .
C24 C25 C26 C22 2(2) . .
C21 C22 C26 C25 172.3(13) . .
N4 C22 C26 C25 -2(2) . .
C32 C27 C28 C29 0.0 . .
N5 C27 C28 C29 179.4(8) . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C31 0.0 . .
C28 C29 C30 C33 177.3 . .
C29 C30 C31 C32 0.0 . .
C33 C30 C31 C32 -177.0 . .
C30 C31 C32 C27 0.0 . .
C28 C27 C32 C31 0.0 . .
N5 C27 C32 C31 -179.4(8) . .
N5 C34 C35 N6 4(2) . .
N5 C34 C35 C39 -171.5(17) . .
N6 C36 C37 C38 7(2) . .
N6 C36 C37 C40 -174.2(12) . .
C36 C37 C38 C39 -6(2) . .
C40 C37 C38 C39 175.4(15) . .
C37 C38 C39 C35 2(3) . .
N6 C35 C39 C38 2(3) . .
C34 C35 C39 C38 177.4(16) . .
C38 C37 C40 C41 -138.0(14) . .
C36 C37 C40 C41 43.7(18) . .
C38 C37 C40 C44 44(2) . .
C36 C37 C40 C44 -133.9(14) . .
C44 C40 C41 N7 4(2) . .
C37 C40 C41 N7 -174.1(12) . .
N7 C42 C43 C44 7(2) . .
C45 C42 C43 C44 -174.1(16) . .
C42 C43 C44 C40 -2(2) . .
C41 C40 C44 C43 -4(2) . .
C37 C40 C44 C43 173.9(13) . .
C43 C42 C45 N8 178.4(16) . .
N7 C42 C45 N8 -3(2) . .
C51 C46 C47 C48 0.0 . .
N8 C46 C47 C48 170.8(15) . .
C46 C47 C48 C49 0.0 . .
C47 C48 C49 C50 0.0 . .
C47 C48 C49 C52 178.2(10) . .
C48 C49 C50 C51 0.0 . .
C52 C49 C50 C51 -178.2(10) . .
C49 C50 C51 C46 0.0 . .
C47 C46 C51 C50 0.0 . .
N8 C46 C51 C50 -170.9(14) . .
C9 C8 N1 C1 178.2(12) . .
C9 C8 N1 Ni1 -2.3(13) . .
C6 C1 N1 C8 129.4(18) . .
C2 C1 N1 C8 -55(2) . .
C6 C1 N1 Ni1 -50(2) . .
C2 C1 N1 Ni1 126.0(16) . .
C11 C10 N2 C9 -0.8(16) . .
C11 C10 N2 Ni1 -165.8(7) . .
C13 C9 N2 C10 2.6(16) . .
C8 C9 N2 C10 -179.7(9) . .
C13 C9 N2 Ni1 169.6(9) . .
C8 C9 N2 Ni1 -12.7(11) . .
C22 C21 N3 C14 -179.0(12) . .
C22 C21 N3 Ni1 -7.8(13) . .
C19 C14 N3 C21 48(2) . .
C15 C14 N3 C21 -135.7(15) . .
C19 C14 N3 Ni1 -121.8(16) . .
C15 C14 N3 Ni1 54.4(19) . .
C24 C23 N4 C22 5.9(17) . .
C24 C23 N4 Ni1 -176.2(8) . .
C26 C22 N4 C23 -1.8(17) . .
C21 C22 N4 C23 -176.7(11) . .
C26 C22 N4 Ni1 179.7(10) . .
C21 C22 N4 Ni1 4.8(13) . .
C35 C34 N5 C27 -170.9(14) . .
C35 C34 N5 Ni1 -11(2) . .
C28 C27 N5 C34 -136.8(13) . .
C32 C27 N5 C34 42.6(15) . .
C28 C27 N5 Ni1 65.7(11) . .
C32 C27 N5 Ni1 -114.9(10) . .
C37 C36 N6 C35 -3.4(19) . .
C37 C36 N6 Ni1 173.9(9) . .
C39 C35 N6 C36 -2(2) . .
C34 C35 N6 C36 -177.2(13) . .
C39 C35 N6 Ni1 -179.1(14) . .
C34 C35 N6 Ni1 5.2(17) . .
C40 C41 N7 C42 2(2) . .
C40 C41 N7 Ni2 178.5(10) . .
C43 C42 N7 C41 -8(2) . .
C45 C42 N7 C41 173.7(14) . .
C43 C42 N7 Ni2 175.5(11) . .
C45 C42 N7 Ni2 -3.3(16) . .
C42 C45 N8 C46 -179.5(15) . .
C42 C45 N8 Ni2 8(2) . .
C47 C46 N8 C45 132.6(16) . .
C51 C46 N8 C45 -57(2) . .
C47 C46 N8 Ni2 -55.1(16) . .
C51 C46 N8 Ni2 115.8(11) . .
Ni2 O1 S1 O3 145.8(9) . .
Ni2 O1 S1 O2 0.2(12) . .
Ni2 O1 S1 C53 -108.0(9) . .
F1 C53 S1 O3 61.0(7) . .
F2 C53 S1 O3 -177.1(6) . .
F3 C53 S1 O3 -58.8(7) . .
F1 C53 S1 O2 -177.1(6) . .
F2 C53 S1 O2 -55.2(7) . .
F3 C53 S1 O2 63.1(7) . .
F1 C53 S1 O1 -58.4(7) . .
F2 C53 S1 O1 63.5(7) . .
F3 C53 S1 O1 -178.3(6) . .
O5 S2 C54 F5 179.3 . .
O6 S2 C54 F5 58.7 . .
O4 S2 C54 F5 -61.3 . .
O5 S2 C54 F6 -59.9 . .
O6 S2 C54 F6 179.5 . .
O4 S2 C54 F6 59.5 . .
O5 S2 C54 F4 59.9 . .
O6 S2 C54 F4 -60.7 . .
O4 S2 C54 F4 179.3 . .
O8 S3 C55 F8 -59.5 . .
O7 S3 C55 F8 177.2 . .
O9 S3 C55 F8 63.1 . .
O8 S3 C55 F7 177.1 . .
O7 S3 C55 F7 53.8 . .
O9 S3 C55 F7 -60.4 . .
O8 S3 C55 F9 61.3 . .
O7 S3 C55 F9 -62.0 . .
O9 S3 C55 F9 -176.1 . .
F11 F11 C56 F10 80(2) 9_556 9_556
F11 F11 C56 F12 81(2) 9_556 .
F11 F11 C56 F10 -33(2) 9_556 .
F11 F11 C56 C56 17.3(14) 9_556 9_556
F11 F11 C56 F12 -32.8(19) 9_556 9_556
F11 F11 C56 S4 -156(2) 9_556 .
C56 F12 C56 F10 -78(7) 9_556 9_556
F10 F12 C56 F11 -5(8) 9_556 .
C56 F12 C56 F11 -82.9(13) 9_556 .
F10 F12 C56 F10 110(8) 9_556 .
C56 F12 C56 F10 31.2(13) 9_556 .
F10 F12 C56 C56 78(7) 9_556 9_556
F10 F12 C56 F12 124(8) 9_556 9_556
C56 F12 C56 F12 45.5(11) 9_556 9_556
F10 F12 C56 S4 -128(8) 9_556 .
C56 F12 C56 S4 153.8(13) 9_556 .
F12 F10 C56 F10 81(7) 9_556 9_556
C56 F10 C56 F10 -19.4(5) 9_556 9_556
F12 F10 C56 F11 179(100) 9_556 .
C56 F10 C56 F11 78.5(6) 9_556 .
F12 F10 C56 F12 64(7) 9_556 .
C56 F10 C56 F12 -36.7(6) 9_556 .
F12 F10 C56 C56 100(8) 9_556 9_556
C56 F10 C56 F12 -100(8) 9_556 9_556
F12 F10 C56 S4 -58(7) 9_556 .
C56 F10 C56 S4 -158.8(6) 9_556 .
O10 S4 C56 F10 -75.4(16) . 9_556
O12 S4 C56 F10 164.0(16) . 9_556
O11 S4 C56 F10 44.0(16) . 9_556
O10 S4 C56 F11 179.3 . .
O12 S4 C56 F11 58.7 . .
O11 S4 C56 F11 -61.3 . .
O10 S4 C56 F12 -59.9 . .
O12 S4 C56 F12 179.5 . .
O11 S4 C56 F12 59.5 . .
O10 S4 C56 F10 59.9 . .
O12 S4 C56 F10 -60.7 . .
O11 S4 C56 F10 179.3 . .
O10 S4 C56 C56 16(5) . 9_556
O12 S4 C56 C56 -104(5) . 9_556
O11 S4 C56 C56 136(5) . 9_556
O10 S4 C56 F12 46.2(14) . 9_556
O12 S4 C56 F12 -74.4(14) . 9_556
O11 S4 C56 F12 165.6(14) . 9_556
C21 N3 Ni1 N6 -166.9(8) . .
C14 N3 Ni1 N6 3.3(11) . .
C21 N3 Ni1 N1 43(4) . .
C14 N3 Ni1 N1 -147(3) . .
C21 N3 Ni1 N2 91.0(8) . .
C14 N3 Ni1 N2 -98.8(11) . .
C21 N3 Ni1 N5 -88.6(8) . .
C14 N3 Ni1 N5 81.6(11) . .
C21 N3 Ni1 N4 8.1(8) . .
C14 N3 Ni1 N4 178.2(11) . .
C36 N6 Ni1 N3 -99.8(11) . .
C35 N6 Ni1 N3 77.5(10) . .
C36 N6 Ni1 N1 76.7(12) . .
C35 N6 Ni1 N1 -106.0(10) . .
C36 N6 Ni1 N2 -2.1(12) . .
C35 N6 Ni1 N2 175.2(10) . .
C36 N6 Ni1 N5 174.5(12) . .
C35 N6 Ni1 N5 -8.2(10) . .
C36 N6 Ni1 N4 -149(3) . .
C35 N6 Ni1 N4 29(4) . .
C8 N1 Ni1 N3 45(4) . .
C1 N1 Ni1 N3 -135(3) . .
C8 N1 Ni1 N6 -104.9(9) . .
C1 N1 Ni1 N6 74.6(13) . .
C8 N1 Ni1 N2 -3.5(8) . .
C1 N1 Ni1 N2 176.0(13) . .
C8 N1 Ni1 N5 176.4(8) . .
C1 N1 Ni1 N5 -4.2(13) . .
C8 N1 Ni1 N4 79.8(8) . .
C1 N1 Ni1 N4 -100.7(12) . .
C10 N2 Ni1 N3 0.3(10) . .
C9 N2 Ni1 N3 -165.6(8) . .
C10 N2 Ni1 N6 -95.4(9) . .
C9 N2 Ni1 N6 98.7(8) . .
C10 N2 Ni1 N1 175.1(10) . .
C9 N2 Ni1 N1 9.2(7) . .
C10 N2 Ni1 N5 173(40) . .
C9 N2 Ni1 N5 7(8) . .
C10 N2 Ni1 N4 80.9(9) . .
C9 N2 Ni1 N4 -85.0(8) . .
C34 N5 Ni1 N3 -85.0(11) . .
C27 N5 Ni1 N3 74.4(12) . .
C34 N5 Ni1 N6 10.0(11) . .
C27 N5 Ni1 N6 169.4(12) . .
C34 N5 Ni1 N1 100.2(11) . .
C27 N5 Ni1 N1 -100.4(12) . .
C34 N5 Ni1 N2 102(7) . .
C27 N5 Ni1 N2 -98(7) . .
C34 N5 Ni1 N4 -166.0(11) . .
C27 N5 Ni1 N4 -6.6(12) . .
C23 N4 Ni1 N3 175.5(12) . .
C22 N4 Ni1 N3 -6.4(7) . .
C23 N4 Ni1 N6 -135(3) . .
C22 N4 Ni1 N6 43(4) . .
C23 N4 Ni1 N1 -0.6(12) . .
C22 N4 Ni1 N1 177.6(7) . .
C23 N4 Ni1 N2 77.7(12) . .
C22 N4 Ni1 N2 -104.1(7) . .
C23 N4 Ni1 N5 -98.9(12) . .
C22 N4 Ni1 N5 79.2(8) . .
C41 N7 Ni2 N7 146.6(12) . 2_655
C42 N7 Ni2 N7 -36.8(9) . 2_655
C41 N7 Ni2 O1 -78.2(12) . 2_655
C42 N7 Ni2 O1 98.4(9) . 2_655
C41 N7 Ni2 O1 11.1(12) . .
C42 N7 Ni2 O1 -172.2(10) . .
C41 N7 Ni2 N8 105.1(12) . 2_655
C42 N7 Ni2 N8 -78.2(10) . 2_655
C41 N7 Ni2 N8 -171.4(13) . .
C42 N7 Ni2 N8 5.3(9) . .
S1 O1 Ni2 N7 -145.6(10) . .
S1 O1 Ni2 N7 38.0(10) . 2_655
S1 O1 Ni2 O1 -50.5(8) . 2_655
S1 O1 Ni2 N8 116.7(10) . 2_655
S1 O1 Ni2 N8 -156.4(17) . .
C45 N8 Ni2 N7 -7.1(13) . .
C46 N8 Ni2 N7 180.0(13) . .
C45 N8 Ni2 N7 169.4(13) . 2_655
C46 N8 Ni2 N7 -3.5(13) . 2_655
C45 N8 Ni2 O1 -101.5(13) . 2_655
C46 N8 Ni2 O1 85.6(12) . 2_655
C45 N8 Ni2 O1 4(3) . .
C46 N8 Ni2 O1 -169.1(17) . .
C45 N8 Ni2 N8 91.8(14) . 2_655
C46 N8 Ni2 N8 -81.1(12) . 2_655
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 0.000 0.000 0.000 317 73 ' '
2 0.000 0.000 0.167 143 17 ' '
3 -0.113 0.390 0.174 5314 761 ' '
4 0.000 0.000 0.333 318 74 ' '
5 0.000 0.000 0.500 142 18 ' '
6 0.000 0.000 0.667 318 74 ' '
7 0.000 0.000 0.833 143 17 ' '
