#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:09:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179742 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003849.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_7003849
loop_
_publ_author_name
'Dawe, Louise N.'
'Thompson, Laurence K.'
_publ_section_title
;
 Complete and ‘incomplete’ [2 × 2] grids by
 self-assembly with a sterically hindered ditopic imidazole hydrazone
 ligand---structural and magnetic studies
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3610
_journal_page_last               3618
_journal_paper_doi               10.1039/b800529j
_journal_year                    2008
_chemical_formula_sum            'C47 H50 F15 N24 Ni4 O16 P S3'
_chemical_formula_weight         1854.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            18
_cell_length_a                   42.677(3)
_cell_length_b                   42.677(3)
_cell_length_c                   22.0593(15)
_cell_measurement_reflns_used    38262
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      30.9129
_cell_measurement_theta_min      2.1502
_cell_volume                     34794(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            130730
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.8270
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             16884
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
The Platon Squeeze procedure was applied to recover 828.5 electrons per
unit cell in three voids (total volume 6820.1 A^3); that is 46.03 electrons
per formula unit. An area of disperse electron density appeared to be present
prior to the application of Squeeze, which is presumed to be the 2/3-occupancy
hexafluorophosphate anion, though a good point atom model could not be
achieved for this. The application of Squeeze gave a good improvement in the
data statistics and allowed for a full anisotropic refinement of the framework
structure.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         16011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1504P)²+215.7550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                14990
_reflns_number_total             16011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800529j.txt
_cod_data_source_block           shelxl_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        34795(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7003849
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.421193(19) 0.186163(19) 1.09830(3) 0.04771(19) Uani 1 1 d . . .
Ni2 Ni 0.382076(18) 0.085169(18) 1.05095(3) 0.04613(19) Uani 1 1 d . . .
Ni3 Ni 0.488147(17) 0.218272(16) 0.96309(3) 0.04016(17) Uani 1 1 d . . .
Ni4 Ni 0.431978(15) 0.119714(15) 0.89609(3) 0.03519(16) Uani 1 1 d . . .
S1 S 0.42298(13) 0.25978(10) 1.1428(2) 0.1435(13) Uani 1 1 d . . .
S2 S 0.28898(3) 0.16029(3) 0.73158(6) 0.0420(3) Uani 1 1 d . . .
S3 S 0.57457(11) 0.24138(10) 0.5389(2) 0.1379(12) Uani 1 1 d . . .
P1 P 0.6667 0.3333 0.9694(2) 0.0814(9) Uani 1 3 d S . .
F1 F 0.4166(6) 0.2891(5) 1.0496(9) 0.293(8) Uani 1 1 d . . .
F2 F 0.4682(6) 0.3197(3) 1.0997(10) 0.344(13) Uani 1 1 d . . .
F3 F 0.4246(6) 0.3205(5) 1.1322(8) 0.341(11) Uani 1 1 d . . .
F4 F 0.27285(10) 0.18386(11) 0.82869(17) 0.0725(10) Uani 1 1 d . . .
F5 F 0.23914(10) 0.12697(11) 0.81335(18) 0.0766(11) Uani 1 1 d . . .
F6 F 0.23211(10) 0.16437(12) 0.75973(18) 0.0729(10) Uani 1 1 d . . .
F7 F 0.5358(3) 0.1850(4) 0.4779(7) 0.252(7) Uani 1 1 d . . .
F8 F 0.5098(3) 0.2159(4) 0.4941(6) 0.226(5) Uani 1 1 d . . .
F9 F 0.5499(7) 0.2321(7) 0.4325(7) 0.350(14) Uani 1 1 d . . .
F10 F 0.6462(4) 0.2987(3) 1.0124(8) 0.268(7) Uani 1 1 d . . .
F11 F 0.6847(3) 0.3172(4) 0.9353(6) 0.261(7) Uani 1 1 d . . .
O1 O 0.41813(9) 0.13629(10) 1.09096(16) 0.0459(8) Uani 1 1 d . . .
O2 O 0.47420(8) 0.16448(8) 0.94464(15) 0.0381(7) Uani 1 1 d . . .
O3 O 0.43879(9) 0.19915(10) 1.00989(15) 0.0457(8) Uani 1 1 d . . .
O4 O 0.39170(9) 0.10596(9) 0.96311(14) 0.0418(7) Uani 1 1 d . . .
O5 O 0.39738(13) 0.17573(15) 1.18439(19) 0.0714(12) Uani 1 1 d . . .
O6 O 0.36284(12) 0.06451(11) 1.14041(18) 0.0615(10) Uani 1 1 d . . .
O7 O 0.49953(12) 0.26720(10) 1.0099(2) 0.0581(10) Uani 1 1 d . . .
O8 O 0.43756(13) 0.24320(12) 1.1038(3) 0.0752(13) Uani 1 1 d . . .
O9 O 0.3876(4) 0.2393(3) 1.1542(7) 0.256(9) Uani 1 1 d . . .
O10 O 0.4385(5) 0.2740(5) 1.1992(5) 0.269(9) Uani 1 1 d . . .
O11 O 0.30786(11) 0.19739(10) 0.71318(19) 0.0574(9) Uani 1 1 d . . .
O12 O 0.31015(11) 0.14895(13) 0.7651(2) 0.0654(11) Uani 1 1 d . . .
O13 O 0.26698(9) 0.13585(9) 0.68437(16) 0.0436(7) Uani 1 1 d . . .
O14 O 0.6039(3) 0.2398(3) 0.5146(6) 0.185(5) Uani 1 1 d . . .
O15 O 0.5674(6) 0.2272(4) 0.6086(11) 0.230(14) Uani 0.50 1 d P . .
O16 O 0.5752(2) 0.2736(2) 0.5359(4) 0.125(3) Uani 1 1 d . . .
O17 O 0.5758(5) 0.2540(4) 0.4879(5) 0.108(5) Uani 0.50 1 d P . .
N1 N 0.46936(13) 0.19872(13) 1.1355(2) 0.0543(11) Uani 1 1 d . . .
N2 N 0.51846(14) 0.21365(16) 1.1872(2) 0.0653(13) Uani 1 1 d . . .
H1 H 0.5382 0.2269 1.2085 0.078 Uiso 1 1 calc R . .
N3 N 0.45501(13) 0.11058(14) 1.0979(2) 0.0537(11) Uani 1 1 d . . .
N4 N 0.42604(13) 0.08245(13) 1.06802(19) 0.0504(10) Uani 1 1 d . . .
N5 N 0.45191(19) 0.04621(18) 1.0823(3) 0.0784(17) Uani 1 1 d . . .
H2 H 0.4706 0.0635 1.1017 0.094 Uiso 1 1 calc R . .
H3 H 0.4504 0.0251 1.0767 0.094 Uiso 1 1 calc R . .
N6 N 0.36732(15) 0.03237(13) 1.0189(2) 0.0575(12) Uani 1 1 d . . .
N7 N 0.52591(11) 0.21454(10) 1.01314(19) 0.0410(8) Uani 1 1 d . . .
N8 N 0.57196(11) 0.21721(11) 1.0610(2) 0.0463(9) Uani 1 1 d . . .
H4 H 0.5916 0.2259 1.0834 0.056 Uiso 1 1 calc R . .
N9 N 0.49524(9) 0.12380(9) 0.95823(16) 0.0329(7) Uani 1 1 d . . .
N10 N 0.46410(9) 0.10163(10) 0.92445(17) 0.0344(7) Uani 1 1 d . . .
N11 N 0.47630(10) 0.05414(10) 0.93186(19) 0.0418(9) Uani 1 1 d . . .
H5 H 0.4963 0.0671 0.9526 0.050 Uiso 1 1 calc R . .
H6 H 0.4693 0.0315 0.9229 0.050 Uiso 1 1 calc R . .
N12 N 0.40548(10) 0.06530(10) 0.86349(17) 0.0377(8) Uani 1 1 d . . .
N13 N 0.37379(12) 0.17424(13) 1.0589(2) 0.0518(10) Uani 1 1 d . . .
N14 N 0.32329(16) 0.1682(2) 1.0238(3) 0.093(2) Uani 1 1 d . . .
H7 H 0.3006 0.1632 1.0230 0.111 Uiso 1 1 calc R . .
N15 N 0.42011(12) 0.21109(12) 0.9179(2) 0.0464(9) Uani 1 1 d . . .
N16 N 0.45601(11) 0.22196(11) 0.90269(18) 0.0416(8) Uani 1 1 d . . .
N17 N 0.44579(12) 0.23667(11) 0.80608(19) 0.0466(9) Uani 1 1 d . . .
H8 H 0.4229 0.2292 0.8138 0.056 Uiso 1 1 calc R . .
H9 H 0.4549 0.2455 0.7702 0.056 Uiso 1 1 calc R . .
N18 N 0.52262(12) 0.24155(11) 0.8849(2) 0.0463(9) Uani 1 1 d . . .
N19 N 0.33431(13) 0.08259(13) 1.0341(2) 0.0540(11) Uani 1 1 d . . .
N20 N 0.27997(16) 0.0737(3) 1.0200(3) 0.101(3) Uani 1 1 d . . .
H10 H 0.2575 0.0679 1.0279 0.121 Uiso 1 1 calc R . .
N21 N 0.36462(11) 0.12146(12) 0.88534(19) 0.0451(9) Uani 1 1 d . . .
N22 N 0.39785(10) 0.13229(11) 0.85800(18) 0.0382(8) Uani 1 1 d . . .
N23 N 0.37927(11) 0.15027(11) 0.77189(18) 0.0417(8) Uani 1 1 d . . .
H11 H 0.3581 0.1444 0.7877 0.050 Uiso 1 1 calc R . .
H12 H 0.3847 0.1594 0.7351 0.050 Uiso 1 1 calc R . .
N24 N 0.45765(11) 0.14312(11) 0.81441(19) 0.0425(9) Uani 1 1 d . . .
C1 C 0.49572(17) 0.22445(18) 1.1660(3) 0.0602(14) Uani 1 1 d . . .
H13 H 0.4986 0.2477 1.1726 0.072 Uiso 1 1 calc R . .
C2 C 0.50554(16) 0.17851(17) 1.1698(3) 0.0568(13) Uani 1 1 d . . .
C3 C 0.52345(19) 0.1579(2) 1.1884(3) 0.0714(17) Uani 1 1 d . . .
H14 H 0.5418 0.1613 1.1583 0.086 Uiso 1 1 calc R . .
H15 H 0.5054 0.1321 1.1912 0.086 Uiso 1 1 calc R . .
H16 H 0.5350 0.1666 1.2280 0.086 Uiso 1 1 calc R . .
C4 C 0.47485(15) 0.16960(15) 1.1368(2) 0.0486(11) Uani 1 1 d . . .
C5 C 0.44766(15) 0.13651(15) 1.1065(2) 0.0495(12) Uani 1 1 d . . .
C6 C 0.42538(18) 0.05205(17) 1.0612(3) 0.0571(14) Uani 1 1 d . . .
C7 C 0.39335(19) 0.02361(16) 1.0318(3) 0.0590(14) Uani 1 1 d . . .
C8 C 0.3874(2) -0.0106(2) 1.0174(3) 0.077(2) Uani 1 1 d . . .
H17 H 0.4051 -0.0170 1.0277 0.092 Uiso 1 1 calc R . .
C9 C 0.3566(3) -0.0351(2) 0.9886(4) 0.094(3) Uani 1 1 d . . .
H18 H 0.3527 -0.0583 0.9781 0.113 Uiso 1 1 calc R . .
C10 C 0.3312(3) -0.0254(2) 0.9750(4) 0.092(2) Uani 1 1 d . . .
H19 H 0.3096 -0.0418 0.9544 0.110 Uiso 1 1 calc R . .
C11 C 0.3374(2) 0.00807(18) 0.9917(3) 0.0686(16) Uani 1 1 d . . .
H20 H 0.3193 0.0142 0.9832 0.082 Uiso 1 1 calc R . .
C12 C 0.55391(14) 0.23458(13) 1.0472(2) 0.0469(11) Uani 1 1 d . . .
H21 H 0.5606 0.2583 1.0605 0.056 Uiso 1 1 calc R . .
C13 C 0.55456(12) 0.18357(12) 1.0345(2) 0.0393(9) Uani 1 1 d . . .
C14 C 0.56643(15) 0.15670(15) 1.0433(3) 0.0492(11) Uani 1 1 d . . .
H22 H 0.5840 0.1599 1.0118 0.059 Uiso 1 1 calc R . .
H23 H 0.5455 0.1322 1.0405 0.059 Uiso 1 1 calc R . .
H24 H 0.5777 0.1601 1.0833 0.059 Uiso 1 1 calc R . .
C15 C 0.52603(12) 0.18241(12) 1.0041(2) 0.0380(9) Uani 1 1 d . . .
C16 C 0.49704(11) 0.15525(11) 0.9669(2) 0.0332(8) Uani 1 1 d . . .
C17 C 0.45641(11) 0.06894(12) 0.9139(2) 0.0353(9) Uani 1 1 d . . .
C18 C 0.42317(11) 0.04763(12) 0.8774(2) 0.0359(9) Uani 1 1 d . . .
C19 C 0.41104(14) 0.01230(14) 0.8585(3) 0.0484(11) Uani 1 1 d . . .
H25 H 0.4242 0.0004 0.8682 0.058 Uiso 1 1 calc R . .
C20 C 0.37923(15) -0.00521(15) 0.8250(3) 0.0534(13) Uani 1 1 d . . .
H26 H 0.3703 -0.0293 0.8114 0.064 Uiso 1 1 calc R . .
C21 C 0.36071(15) 0.01292(15) 0.8117(3) 0.0535(12) Uani 1 1 d . . .
H27 H 0.3388 0.0013 0.7892 0.064 Uiso 1 1 calc R . .
C22 C 0.37445(13) 0.04781(14) 0.8313(2) 0.0473(11) Uani 1 1 d . . .
H28 H 0.3617 0.0602 0.8220 0.057 Uiso 1 1 calc R . .
C23 C 0.33972(17) 0.1630(2) 1.0715(3) 0.0693(17) Uani 1 1 d . . .
H29 H 0.3283 0.1528 1.1091 0.083 Uiso 1 1 calc R . .
C24 C 0.3472(2) 0.1823(3) 0.9765(3) 0.086(3) Uani 1 1 d . . .
C25 C 0.3384(3) 0.1917(4) 0.9174(4) 0.136(5) Uani 1 1 d . . .
H30 H 0.3292 0.1708 0.8903 0.163 Uiso 1 1 calc R . .
H31 H 0.3602 0.2120 0.8998 0.163 Uiso 1 1 calc R . .
H32 H 0.3199 0.1987 0.9227 0.163 Uiso 1 1 calc R . .
C26 C 0.37886(15) 0.18636(18) 0.9992(3) 0.0558(13) Uani 1 1 d . . .
C27 C 0.41462(15) 0.19970(15) 0.9731(2) 0.0482(11) Uani 1 1 d . . .
C28 C 0.46697(13) 0.23448(11) 0.8493(2) 0.0410(10) Uani 1 1 d . . .
C29 C 0.50499(14) 0.24533(12) 0.8372(2) 0.0452(11) Uani 1 1 d . . .
C30 C 0.52173(17) 0.25827(16) 0.7820(3) 0.0575(13) Uani 1 1 d . . .
H33 H 0.5090 0.2613 0.7493 0.069 Uiso 1 1 calc R . .
C31 C 0.55783(17) 0.26684(18) 0.7750(3) 0.0660(16) Uani 1 1 d . . .
H34 H 0.5699 0.2754 0.7373 0.079 Uiso 1 1 calc R . .
C32 C 0.57510(18) 0.26275(19) 0.8229(3) 0.0660(16) Uani 1 1 d . . .
H35 H 0.5996 0.2684 0.8190 0.079 Uiso 1 1 calc R . .
C33 C 0.55726(15) 0.25031(15) 0.8776(3) 0.0549(13) Uani 1 1 d . . .
H36 H 0.5699 0.2479 0.9110 0.066 Uiso 1 1 calc R . .
C34 C 0.30218(18) 0.0703(2) 1.0583(3) 0.0735(18) Uani 1 1 d . . .
H37 H 0.2957 0.0604 1.0980 0.088 Uiso 1 1 calc R . .
C35 C 0.29737(18) 0.0874(3) 0.9668(3) 0.090(3) Uani 1 1 d . . .
C36 C 0.2798(2) 0.0942(4) 0.9135(4) 0.147(6) Uani 1 1 d . . .
H38 H 0.2686 0.0727 0.8875 0.177 Uiso 1 1 calc R . .
H39 H 0.2981 0.1149 0.8904 0.177 Uiso 1 1 calc R . .
H40 H 0.2612 0.0995 0.9279 0.177 Uiso 1 1 calc R . .
C37 C 0.33206(14) 0.09368(18) 0.9764(2) 0.0553(13) Uani 1 1 d . . .
C38 C 0.36465(13) 0.10805(14) 0.9393(2) 0.0449(10) Uani 1 1 d . . .
C39 C 0.40309(12) 0.14540(12) 0.80369(19) 0.0341(8) Uani 1 1 d . . .
C40 C 0.43836(12) 0.15293(12) 0.7775(2) 0.0365(9) Uani 1 1 d . . .
C41 C 0.45084(14) 0.16794(14) 0.7212(2) 0.0457(11) Uani 1 1 d . . .
H41 H 0.4368 0.1742 0.6959 0.055 Uiso 1 1 calc R . .
C42 C 0.48391(18) 0.1737(2) 0.7025(3) 0.0660(17) Uani 1 1 d . . .
H42 H 0.4930 0.1838 0.6637 0.079 Uiso 1 1 calc R . .
C43 C 0.5041(2) 0.1646(2) 0.7405(3) 0.079(2) Uani 1 1 d . . .
H43 H 0.5272 0.1686 0.7284 0.095 Uiso 1 1 calc R . .
C44 C 0.48986(16) 0.14967(19) 0.7962(3) 0.0618(16) Uani 1 1 d . . .
H44 H 0.5038 0.1439 0.8226 0.074 Uiso 1 1 calc R . .
C45 C 0.4341(6) 0.2978(4) 1.1111(9) 0.160(7) Uani 1 1 d . . .
C46 C 0.25633(15) 0.15900(17) 0.7862(3) 0.0545(13) Uani 1 1 d . . .
C47 C 0.5402(5) 0.2156(5) 0.4849(12) 0.186(9) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N13 Ni1 N1 178.4(2) . . ?
N13 Ni1 O3 81.10(16) . . ?
N1 Ni1 O3 97.31(16) . . ?
N13 Ni1 O1 99.59(17) . . ?
N1 Ni1 O1 80.66(17) . . ?
O3 Ni1 O1 91.69(14) . . ?
N13 Ni1 O5 91.04(18) . . ?
N1 Ni1 O5 90.52(19) . . ?
O3 Ni1 O5 170.74(16) . . ?
O1 Ni1 O5 94.46(18) . . ?
N13 Ni1 O8 91.54(19) . . ?
N1 Ni1 O8 88.0(2) . . ?
O3 Ni1 O8 83.25(18) . . ?
O1 Ni1 O8 166.94(16) . . ?
O5 Ni1 O8 92.1(2) . . ?
N4 Ni2 N19 174.4(2) . . ?
N4 Ni2 O4 102.21(15) . . ?
N19 Ni2 O4 80.25(16) . . ?
N4 Ni2 O1 76.14(17) . . ?
N19 Ni2 O1 108.91(17) . . ?
O4 Ni2 O1 93.52(13) . . ?
N4 Ni2 N6 77.8(2) . . ?
N19 Ni2 N6 97.1(2) . . ?
O4 Ni2 N6 91.90(15) . . ?
O1 Ni2 N6 153.92(18) . . ?
N4 Ni2 O6 88.86(18) . . ?
N19 Ni2 O6 88.78(18) . . ?
O4 Ni2 O6 168.90(16) . . ?
O1 Ni2 O6 88.40(15) . . ?
N6 Ni2 O6 91.15(17) . . ?
N16 Ni3 N7 170.58(17) . . ?
N16 Ni3 O2 97.34(15) . . ?
N7 Ni3 O2 79.72(13) . . ?
N16 Ni3 O3 76.23(15) . . ?
N7 Ni3 O3 112.51(15) . . ?
O2 Ni3 O3 89.40(13) . . ?
N16 Ni3 O7 94.30(16) . . ?
N7 Ni3 O7 90.71(15) . . ?
O2 Ni3 O7 162.48(15) . . ?
O3 Ni3 O7 80.69(16) . . ?
N16 Ni3 N18 76.40(17) . . ?
N7 Ni3 N18 94.93(17) . . ?
O2 Ni3 N18 95.93(14) . . ?
O3 Ni3 N18 152.56(15) . . ?
O7 Ni3 N18 99.51(16) . . ?
N22 Ni4 N10 171.38(16) . . ?
N22 Ni4 N24 77.55(15) . . ?
N10 Ni4 N24 99.17(15) . . ?
N22 Ni4 O4 76.43(14) . . ?
N10 Ni4 O4 107.20(14) . . ?
N24 Ni4 O4 153.63(14) . . ?
N22 Ni4 N12 95.20(15) . . ?
N10 Ni4 N12 77.07(14) . . ?
N24 Ni4 N12 95.49(16) . . ?
O4 Ni4 N12 91.06(14) . . ?
N22 Ni4 O2 112.07(14) . . ?
N10 Ni4 O2 75.67(13) . . ?
N24 Ni4 O2 89.92(15) . . ?
O4 Ni4 O2 95.88(13) . . ?
N12 Ni4 O2 152.71(13) . . ?
O9 S1 O10 104.5(10) . . ?
O9 S1 O8 114.6(6) . . ?
O10 S1 O8 121.2(9) . . ?
O9 S1 C45 114.2(11) . . ?
O10 S1 C45 96.5(12) . . ?
O8 S1 C45 104.8(6) . . ?
O12 S2 O11 114.9(3) . . ?
O12 S2 O13 115.0(2) . . ?
O11 S2 O13 113.5(2) . . ?
O12 S2 C46 104.5(3) . . ?
O11 S2 C46 102.7(3) . . ?
O13 S2 C46 104.2(2) . . ?
O17 S3 O16 62.7(7) . . ?
O17 S3 O14 80.1(9) . . ?
O16 S3 O14 117.7(7) . . ?
O17 S3 O15 169.1(9) . . ?
O16 S3 O15 108.9(6) . . ?
O14 S3 O15 110.7(8) . . ?
O17 S3 C47 60.3(12) . . ?
O16 S3 C47 100.7(7) . . ?
O14 S3 C47 101.4(9) . . ?
O15 S3 C47 117.3(14) . . ?
F11 P1 F11 96.2(9) . 3_665 ?
F11 P1 F11 96.2(9) . 2_655 ?
F11 P1 F11 96.2(9) 3_665 2_655 ?
F11 P1 F10 92.5(9) . . ?
F11 P1 F10 82.9(8) 3_665 . ?
F11 P1 F10 171.3(8) 2_655 . ?
F11 P1 F10 82.9(8) . 2_655 ?
F11 P1 F10 171.3(8) 3_665 2_655 ?
F11 P1 F10 92.6(9) 2_655 2_655 ?
F10 P1 F10 88.4(9) . 2_655 ?
F11 P1 F10 171.3(8) . 3_665 ?
F11 P1 F10 92.5(9) 3_665 3_665 ?
F11 P1 F10 82.9(8) 2_655 3_665 ?
F10 P1 F10 88.4(9) . 3_665 ?
F10 P1 F10 88.4(9) 2_655 3_665 ?
C47 F9 O17 65.2(12) . . ?
C5 O1 Ni1 114.1(3) . . ?
C5 O1 Ni2 108.5(3) . . ?
Ni1 O1 Ni2 136.53(17) . . ?
C16 O2 Ni3 114.0(3) . . ?
C16 O2 Ni4 109.7(3) . . ?
Ni3 O2 Ni4 136.21(15) . . ?
C27 O3 Ni1 113.7(3) . . ?
C27 O3 Ni3 109.3(3) . . ?
Ni1 O3 Ni3 136.50(17) . . ?
C38 O4 Ni2 114.1(3) . . ?
C38 O4 Ni4 108.8(3) . . ?
Ni2 O4 Ni4 136.68(16) . . ?
S1 O8 Ni1 127.5(4) . . ?
S3 O14 O17 45.9(5) . . ?
O17 O16 S3 54.1(5) . . ?
S3 O17 O16 63.2(6) . . ?
S3 O17 C47 77.1(13) . . ?
O16 O17 C47 111.4(13) . . ?
S3 O17 F9 125.0(14) . . ?
O16 O17 F9 137.3(14) . . ?
C47 O17 F9 48.5(11) . . ?
S3 O17 O14 54.0(7) . . ?
O16 O17 O14 100.5(9) . . ?
C47 O17 O14 97.4(10) . . ?
F9 O17 O14 117.6(11) . . ?
C1 N1 C4 106.6(5) . . ?
C1 N1 Ni1 140.4(4) . . ?
C4 N1 Ni1 112.3(4) . . ?
C1 N2 C2 108.2(5) . . ?
C5 N3 N4 108.3(4) . . ?
C6 N4 N3 119.2(5) . . ?
C6 N4 Ni2 119.5(4) . . ?
N3 N4 Ni2 120.2(3) . . ?
C11 N6 C7 118.6(6) . . ?
C11 N6 Ni2 129.7(5) . . ?
C7 N6 Ni2 111.6(4) . . ?
C12 N7 C15 106.0(4) . . ?
C12 N7 Ni3 140.1(3) . . ?
C15 N7 Ni3 113.3(3) . . ?
C12 N8 C13 108.7(4) . . ?
C16 N9 N10 108.5(3) . . ?
C17 N10 N9 118.1(3) . . ?
C17 N10 Ni4 121.0(3) . . ?
N9 N10 Ni4 120.9(3) . . ?
C18 N12 C22 118.7(4) . . ?
C18 N12 Ni4 113.2(3) . . ?
C22 N12 Ni4 128.1(3) . . ?
C23 N13 C26 105.9(5) . . ?
C23 N13 Ni1 142.0(4) . . ?
C26 N13 Ni1 111.3(3) . . ?
C23 N14 C24 109.5(5) . . ?
C27 N15 N16 108.2(4) . . ?
C28 N16 N15 117.9(4) . . ?
C28 N16 Ni3 122.0(3) . . ?
N15 N16 Ni3 120.0(3) . . ?
C33 N18 C29 118.4(5) . . ?
C33 N18 Ni3 128.8(4) . . ?
C29 N18 Ni3 112.7(3) . . ?
C34 N19 C37 106.0(5) . . ?
C34 N19 Ni2 140.4(5) . . ?
C37 N19 Ni2 113.2(3) . . ?
C34 N20 C35 109.3(6) . . ?
C38 N21 N22 108.2(4) . . ?
C39 N22 N21 118.2(4) . . ?
C39 N22 Ni4 121.3(3) . . ?
N21 N22 Ni4 119.6(3) . . ?
C44 N24 C40 118.5(4) . . ?
C44 N24 Ni4 127.3(4) . . ?
C40 N24 Ni4 114.2(3) . . ?
N1 C1 N2 111.0(6) . . ?
N2 C2 C4 104.9(5) . . ?
N2 C2 C3 121.8(6) . . ?
C4 C2 C3 133.2(6) . . ?
C2 C4 N1 109.3(5) . . ?
C2 C4 C5 133.9(5) . . ?
N1 C4 C5 116.8(5) . . ?
O1 C5 N3 126.7(5) . . ?
O1 C5 C4 115.1(5) . . ?
N3 C5 C4 118.2(5) . . ?
N4 C6 N5 122.8(6) . . ?
N4 C6 C7 115.5(5) . . ?
N5 C6 C7 121.6(6) . . ?
N6 C7 C8 119.6(7) . . ?
N6 C7 C6 114.8(5) . . ?
C8 C7 C6 125.6(6) . . ?
C9 C8 C7 120.7(8) . . ?
C8 C9 C10 118.6(8) . . ?
C11 C10 C9 119.2(9) . . ?
N6 C11 C10 123.3(8) . . ?
N7 C12 N8 111.0(4) . . ?
C15 C13 N8 104.6(4) . . ?
C15 C13 C14 132.8(4) . . ?
N8 C13 C14 122.5(4) . . ?
C13 C15 N7 109.7(4) . . ?
C13 C15 C16 133.8(4) . . ?
N7 C15 C16 116.5(4) . . ?
O2 C16 N9 125.2(4) . . ?
O2 C16 C15 115.8(4) . . ?
N9 C16 C15 119.0(4) . . ?
N10 C17 N11 125.3(4) . . ?
N10 C17 C18 114.3(4) . . ?
N11 C17 C18 120.4(4) . . ?
N12 C18 C19 122.1(4) . . ?
N12 C18 C17 114.4(4) . . ?
C19 C18 C17 123.4(4) . . ?
C20 C19 C18 118.4(5) . . ?
C21 C20 C19 119.3(5) . . ?
C22 C21 C20 119.1(5) . . ?
N12 C22 C21 122.4(5) . . ?
N13 C23 N14 110.4(6) . . ?
C26 C24 N14 104.4(6) . . ?
C26 C24 C25 131.6(7) . . ?
N14 C24 C25 124.0(6) . . ?
C24 C26 N13 109.8(5) . . ?
C24 C26 C27 132.9(6) . . ?
N13 C26 C27 117.2(5) . . ?
N15 C27 O3 126.2(5) . . ?
N15 C27 C26 118.6(5) . . ?
O3 C27 C26 115.2(5) . . ?
N16 C28 N17 124.1(5) . . ?
N16 C28 C29 114.4(4) . . ?
N17 C28 C29 121.4(5) . . ?
N18 C29 C30 121.9(5) . . ?
N18 C29 C28 114.4(4) . . ?
C30 C29 C28 123.7(5) . . ?
C29 C30 C31 118.9(6) . . ?
C32 C31 C30 118.7(6) . . ?
C31 C32 C33 120.1(6) . . ?
N18 C33 C32 122.0(6) . . ?
N19 C34 N20 110.9(6) . . ?
N20 C35 C37 104.7(6) . . ?
N20 C35 C36 122.9(6) . . ?
C37 C35 C36 132.4(7) . . ?
N19 C37 C35 109.1(5) . . ?
N19 C37 C38 116.6(5) . . ?
C35 C37 C38 134.3(6) . . ?
O4 C38 N21 125.6(4) . . ?
O4 C38 C37 115.7(4) . . ?
N21 C38 C37 118.7(4) . . ?
N22 C39 N23 125.0(4) . . ?
N22 C39 C40 113.0(4) . . ?
N23 C39 C40 121.9(4) . . ?
N24 C40 C41 121.9(4) . . ?
N24 C40 C39 113.7(4) . . ?
C41 C40 C39 124.4(4) . . ?
C42 C41 C40 118.6(5) . . ?
C41 C42 C43 119.7(5) . . ?
C44 C43 C42 118.4(5) . . ?
N24 C44 C43 122.8(5) . . ?
F2 C45 F3 100.7(15) . . ?
F2 C45 F1 104.0(16) . . ?
F3 C45 F1 102(2) . . ?
F2 C45 S1 118.0(18) . . ?
F3 C45 S1 123.3(13) . . ?
F1 C45 S1 106.4(12) . . ?
F6 C46 F4 109.1(5) . . ?
F6 C46 F5 107.7(5) . . ?
F4 C46 F5 107.8(5) . . ?
F6 C46 S2 111.0(4) . . ?
F4 C46 S2 110.5(4) . . ?
F5 C46 S2 110.5(4) . . ?
F7 C47 F9 107(2) . . ?
F7 C47 F8 113.5(18) . . ?
F9 C47 F8 100.3(19) . . ?
F7 C47 O17 131.2(16) . . ?
F9 C47 O17 66.3(16) . . ?
F8 C47 O17 115.2(13) . . ?
F7 C47 S3 112.3(15) . . ?
F9 C47 S3 108.5(18) . . ?
F8 C47 S3 113.8(14) . . ?
O17 C47 S3 42.6(6) . . ?
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 N13 2.019(5) . ?
Ni1 N1 2.021(5) . ?
Ni1 O3 2.064(3) . ?
Ni1 O1 2.072(4) . ?
Ni1 O5 2.094(4) . ?
Ni1 O8 2.174(4) . ?
Ni2 N4 1.973(5) . ?
Ni2 N19 2.020(5) . ?
Ni2 O4 2.085(3) . ?
Ni2 O1 2.133(4) . ?
Ni2 N6 2.134(5) . ?
Ni2 O6 2.150(4) . ?
Ni3 N16 1.974(4) . ?
Ni3 N7 2.025(4) . ?
Ni3 O2 2.103(3) . ?
Ni3 O3 2.109(4) . ?
Ni3 O7 2.156(4) . ?
Ni3 N18 2.160(4) . ?
Ni4 N22 1.974(4) . ?
Ni4 N10 1.981(4) . ?
Ni4 N24 2.086(4) . ?
Ni4 O4 2.116(3) . ?
Ni4 N12 2.136(4) . ?
Ni4 O2 2.145(3) . ?
S1 O9 1.339(11) . ?
S1 O10 1.398(11) . ?
S1 O8 1.437(6) . ?
S1 C45 1.604(16) . ?
S2 O12 1.427(4) . ?
S2 O11 1.430(4) . ?
S2 O13 1.440(3) . ?
S2 C46 1.823(6) . ?
S3 O17 1.236(10) . ?
S3 O16 1.362(7) . ?
S3 O14 1.393(10) . ?
S3 O15 1.62(2) . ?
S3 C47 1.780(19) . ?
P1 F11 1.470(8) . ?
P1 F11 1.470(8) 3_665 ?
P1 F11 1.470(8) 2_655 ?
P1 F10 1.598(11) . ?
P1 F10 1.598(11) 2_655 ?
P1 F10 1.598(11) 3_665 ?
F1 C45 1.50(2) . ?
F2 C45 1.30(2) . ?
F3 C45 1.307(16) . ?
F4 C46 1.323(6) . ?
F5 C46 1.327(7) . ?
F6 C46 1.304(7) . ?
F7 C47 1.234(17) . ?
F8 C47 1.317(19) . ?
F9 C47 1.31(3) . ?
F9 O17 1.60(3) . ?
O1 C5 1.301(6) . ?
O2 C16 1.315(5) . ?
O3 C27 1.322(6) . ?
O4 C38 1.311(6) . ?
O14 O17 1.696(16) . ?
O16 O17 1.357(13) . ?
O17 C47 1.59(2) . ?
N1 C1 1.300(8) . ?
N1 C4 1.375(7) . ?
N2 C1 1.349(8) . ?
N2 C2 1.369(8) . ?
N3 C5 1.306(7) . ?
N3 N4 1.386(7) . ?
N4 C6 1.293(7) . ?
N5 C6 1.358(8) . ?
N6 C11 1.320(8) . ?
N6 C7 1.367(8) . ?
N7 C12 1.305(7) . ?
N7 C15 1.388(6) . ?
N8 C12 1.344(7) . ?
N8 C13 1.375(6) . ?
N9 C16 1.320(5) . ?
N9 N10 1.400(5) . ?
N10 C17 1.285(6) . ?
N11 C17 1.347(6) . ?
N12 C18 1.342(6) . ?
N12 C22 1.351(6) . ?
N13 C23 1.313(7) . ?
N13 C26 1.391(7) . ?
N14 C23 1.342(9) . ?
N14 C24 1.370(9) . ?
N15 C27 1.290(7) . ?
N15 N16 1.401(6) . ?
N16 C28 1.282(6) . ?
N17 C28 1.349(6) . ?
N18 C33 1.341(7) . ?
N18 C29 1.350(7) . ?
N19 C34 1.313(8) . ?
N19 C37 1.377(7) . ?
N20 C34 1.331(10) . ?
N20 C35 1.355(9) . ?
N21 C38 1.321(7) . ?
N21 N22 1.390(5) . ?
N22 C39 1.293(6) . ?
N23 C39 1.334(6) . ?
N24 C44 1.321(6) . ?
N24 C40 1.364(6) . ?
C2 C4 1.375(8) . ?
C2 C3 1.484(9) . ?
C4 C5 1.467(8) . ?
C6 C7 1.450(10) . ?
C7 C8 1.389(9) . ?
C8 C9 1.360(12) . ?
C9 C10 1.369(13) . ?
C10 C11 1.367(10) . ?
C13 C15 1.368(6) . ?
C13 C14 1.480(6) . ?
C15 C16 1.455(6) . ?
C17 C18 1.483(6) . ?
C18 C19 1.391(7) . ?
C19 C20 1.390(7) . ?
C20 C21 1.386(8) . ?
C21 C22 1.370(8) . ?
C24 C26 1.368(8) . ?
C24 C25 1.467(11) . ?
C26 C27 1.455(7) . ?
C28 C29 1.472(7) . ?
C29 C30 1.378(8) . ?
C30 C31 1.403(9) . ?
C31 C32 1.348(9) . ?
C32 C33 1.384(9) . ?
C35 C37 1.383(8) . ?
C35 C36 1.499(11) . ?
C37 C38 1.459(7) . ?
C39 C40 1.490(6) . ?
C40 C41 1.377(7) . ?
C41 C42 1.370(8) . ?
C42 C43 1.389(9) . ?
C43 C44 1.377(8) . ?
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
1 0.000 0.000 0.000 2273.3 276.4
2 0.333 0.667 0.667 2273.4 276.0
3 -0.333 0.333 0.333 2273.4 276.1
