#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/93/4119354.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_4119354
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
;
C156 H132 N24 Ni4 , 6.25(C2 H3 N), 6(C4 H10 O), 8(C F S3 O3)
;
_chemical_formula_sum            'C200.5 H210.75 F24 N30.25 Ni4 O30 S8'
_chemical_formula_weight         4471.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      190
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_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            4
_cell_length_a                   24.581(5)
_cell_length_b                   24.581(5)
_cell_length_c                   41.330(11)
_cell_measurement_reflns_used    36508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      0.9
_cell_volume                     21627(8)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            128263
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       shard
_exptl_crystal_F_000             9286
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_platon_squeeze_details
;
included as diethyl ether molecules
;
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         10497
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0989
_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)+(0.1843P)²+26.7611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.2740
_reflns_number_gt                10147
_reflns_number_total             10497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311285b_si_001_05.cif
_cod_data_source_block           NiOTf
_cod_original_cell_volume        21628(8)
_cod_original_formula_sum        'C200.50 H210.75 F24 N30.25 Ni4 O30 S8'
_cod_database_code               4119354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, z+1/2'
'x, y, -z+1/2'
'-x+y, -x, -z+1/2'
'-y, x-y, -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
C1 C 0.2957(6) 0.2253(7) 0.1249(3) 0.1018(14) Uani 1 1 d . . .
C2 C 0.2349(6) 0.2050(7) 0.1137(3) 0.1018(14) Uani 1 1 d . . .
H2 H 0.2258 0.1951 0.0914 0.122 Uiso 1 1 calc R . .
C3 C 0.1882(6) 0.1990(7) 0.1338(3) 0.1018(14) Uani 1 1 d . . .
H3 H 0.1484 0.1881 0.1249 0.122 Uiso 1 1 calc R . .
C4 C 0.1973(6) 0.2085(7) 0.1679(3) 0.1018(14) Uani 1 1 d . . .
C5 C 0.2605(6) 0.2300(7) 0.1793(4) 0.1018(14) Uani 1 1 d . . .
H5 H 0.2699 0.2404 0.2015 0.122 Uiso 1 1 calc R . .
C6 C 0.3084(6) 0.2361(7) 0.1585(3) 0.1018(14) Uani 1 1 d . . .
H6 H 0.3487 0.2472 0.1669 0.122 Uiso 1 1 calc R . .
C7 C 0.1494(6) 0.2011(7) 0.1912(3) 0.1018(14) Uani 1 1 d . . .
H7A H 0.1230 0.1566 0.1967 0.153 Uiso 1 1 calc R . .
H7B H 0.1233 0.2168 0.1818 0.153 Uiso 1 1 calc R . .
H7C H 0.1697 0.2251 0.2109 0.153 Uiso 1 1 calc R . .
C8 C 0.3529(4) 0.2622(4) 0.07836(19) 0.0548(19) Uani 1 1 d . . .
H8 H 0.3333 0.2867 0.0751 0.066 Uiso 1 1 calc R . .
C9 C 0.3959(4) 0.2612(4) 0.0538(2) 0.0581(19) Uani 1 1 d . . .
C10 C 0.4590(4) 0.2209(4) 0.03960(17) 0.0528(18) Uani 1 1 d . . .
H10 H 0.4772 0.1957 0.0449 0.063 Uiso 1 1 calc R . .
C11 C 0.4716(3) 0.2482(3) 0.0097(2) 0.0541(19) Uani 1 1 d . . .
C12 C 0.4447(4) 0.2862(4) 0.00192(18) 0.0581(19) Uani 1 1 d . . .
H12 H 0.4524 0.3065 -0.0185 0.070 Uiso 1 1 calc R . .
C13 C 0.4078(4) 0.2930(4) 0.0243(2) 0.065(2) Uani 1 1 d . . .
H13 H 0.3903 0.3190 0.0199 0.078 Uiso 1 1 calc R . .
C14 C 0.5050(4) 0.2342(3) -0.0154(2) 0.0550(18) Uani 1 1 d . . .
C15 C 0.5587(4) 0.2813(4) -0.03123(18) 0.0592(19) Uani 1 1 d . . .
H15 H 0.5745 0.3237 -0.0248 0.071 Uiso 1 1 calc R . .
C16 C 0.5655(4) 0.2098(4) -0.0655(2) 0.063(2) Uani 1 1 d U . .
C17 C 0.5111(5) 0.1613(4) -0.0512(2) 0.073(2) Uani 1 1 d . . .
H17 H 0.4936 0.1197 -0.0593 0.088 Uiso 1 1 calc R . .
C18 C 0.4832(5) 0.1730(4) -0.0258(2) 0.076(3) Uani 1 1 d . . .
H18 H 0.4486 0.1391 -0.0152 0.091 Uiso 1 1 calc R . .
C19 C 0.5940(5) 0.2005(4) -0.0921(2) 0.077(3) Uani 1 1 d U . .
H19 H 0.5793 0.1595 -0.1006 0.092 Uiso 1 1 calc R . .
C20 C 0.6678(5) 0.2399(10) -0.1324(2) 0.232(6) Uani 1 1 d GD . .
C21 C 0.7282(5) 0.2485(10) -0.1311(3) 0.232(6) Uani 1 1 d G . .
H21 H 0.7510 0.2607 -0.1113 0.279 Uiso 1 1 calc R . .
C22 C 0.7550(5) 0.2392(10) -0.1586(3) 0.232(6) Uani 1 1 d GD . .
H22 H 0.7962 0.2451 -0.1576 0.279 Uiso 1 1 calc R . .
C23 C 0.7216(6) 0.2214(10) -0.1874(3) 0.232(6) Uani 1 1 d GD . .
C24 C 0.6613(6) 0.2128(10) -0.1888(2) 0.232(6) Uani 1 1 d GD . .
H24 H 0.6384 0.2005 -0.2085 0.279 Uiso 1 1 calc R . .
C25 C 0.6344(5) 0.2220(10) -0.1613(2) 0.232(6) Uani 1 1 d G . .
H25 H 0.5932 0.2162 -0.1622 0.279 Uiso 1 1 calc R . .
C26 C 0.7436(9) 0.1936(13) -0.2146(4) 0.232(6) Uani 1 1 d D . .
H26A H 0.7155 0.1830 -0.2332 0.348 Uiso 0.50 1 calc PR . .
H26B H 0.7427 0.1556 -0.2066 0.348 Uiso 0.50 1 calc PR . .
H26C H 0.7865 0.2245 -0.2210 0.348 Uiso 0.50 1 calc PR . .
H26D H 0.7809 0.1924 -0.2074 0.348 Uiso 0.50 1 calc PR . .
H26E H 0.7537 0.2198 -0.2340 0.348 Uiso 0.50 1 calc PR . .
H26F H 0.7099 0.1509 -0.2196 0.348 Uiso 0.50 1 calc PR . .
C27 C 0.2754(3) 0.0699(3) 0.08276(19) 0.0492(17) Uani 1 1 d . . .
C28 C 0.2539(5) 0.1004(4) 0.0616(2) 0.071(2) Uani 1 1 d . . .
H28 H 0.2826 0.1409 0.0534 0.085 Uiso 1 1 calc R . .
C29 C 0.1906(4) 0.0714(4) 0.0529(3) 0.073(3) Uani 1 1 d . . .
H29 H 0.1762 0.0931 0.0396 0.088 Uiso 1 1 calc R . .
C30 C 0.1481(4) 0.0106(4) 0.0636(3) 0.074(3) Uani 1 1 d . . .
C31 C 0.1684(4) -0.0182(4) 0.0845(2) 0.071(2) Uani 1 1 d . . .
H31 H 0.1392 -0.0581 0.0932 0.085 Uiso 1 1 calc R . .
C32 C 0.2327(4) 0.0105(4) 0.0935(2) 0.062(2) Uani 1 1 d . . .
H32 H 0.2464 -0.0115 0.1070 0.075 Uiso 1 1 calc R . .
C33 C 0.0800(5) -0.0193(5) 0.0544(3) 0.087(3) Uani 1 1 d . . .
H33A H 0.0771 -0.0123 0.0313 0.130 Uiso 1 1 d R . .
H33B H 0.0593 -0.0009 0.0669 0.130 Uiso 1 1 d R . .
H33C H 0.0592 -0.0645 0.0587 0.130 Uiso 1 1 d R . .
C34 C 0.3662(4) 0.0665(4) 0.08717(18) 0.0562(19) Uani 1 1 d . . .
H34 H 0.3429 0.0248 0.0792 0.067 Uiso 1 1 calc R . .
C35 C 0.4342(4) 0.0946(3) 0.09574(19) 0.0516(18) Uani 1 1 d . . .
C36 C 0.5203(3) 0.1781(4) 0.11865(19) 0.0492(16) Uani 1 1 d . . .
H36 H 0.5401 0.2192 0.1277 0.059 Uiso 1 1 calc R . .
C37 C 0.5539(4) 0.1448(4) 0.1178(2) 0.0557(18) Uani 1 1 d . . .
C38 C 0.5241(4) 0.0866(4) 0.1043(2) 0.061(2) Uani 1 1 d . . .
H38 H 0.5460 0.0639 0.1027 0.074 Uiso 1 1 calc R . .
C39 C 0.4641(3) 0.0595(4) 0.0930(2) 0.0564(19) Uani 1 1 d . . .
H39 H 0.4437 0.0188 0.0837 0.068 Uiso 1 1 calc R . .
C40 C 0.3527(4) 0.1048(4) 0.17051(18) 0.060(2) Uani 0.60 1 d P A 1
C41 C 0.2879(5) 0.0762(4) 0.1660(2) 0.068(2) Uani 0.60 1 d P A 1
H41 H 0.2682 0.0969 0.1564 0.082 Uiso 0.60 1 calc PR A 1
C42 C 0.2531(13) 0.0108(9) 0.1775(6) 0.088(3) Uani 0.60 1 d P A 1
H42 H 0.2086 -0.0102 0.1761 0.105 Uiso 0.60 1 calc PR A 1
C43 C 0.2799(9) -0.0225(8) 0.1902(5) 0.088(3) Uani 0.60 1 d P A 1
C44 C 0.3468(10) 0.0129(9) 0.1966(5) 0.088(3) Uani 0.60 1 d P A 1
H44 H 0.3689 -0.0061 0.2057 0.105 Uiso 0.60 1 calc PR A 1
C45 C 0.3763(6) 0.0759(5) 0.1888(3) 0.104(4) Uani 0.60 1 d P A 1
H45 H 0.4175 0.1016 0.1971 0.125 Uiso 0.60 1 calc PR A 1
C46 C 0.2417(9) -0.0847(8) 0.2039(5) 0.088(3) Uani 0.60 1 d P A 1
H46A H 0.2178 -0.0824 0.2223 0.132 Uiso 0.60 1 calc PR A 1
H46B H 0.2690 -0.1008 0.2112 0.132 Uiso 0.60 1 calc PR A 1
H46C H 0.2126 -0.1129 0.1874 0.132 Uiso 0.60 1 calc PR A 1
C40A C 0.3527(4) 0.1048(4) 0.17051(18) 0.060(2) Uani 0.40 1 d P A 2
C41A C 0.2879(5) 0.0762(4) 0.1660(2) 0.068(2) Uani 0.40 1 d P A 2
H41A H 0.2735 0.0958 0.1512 0.082 Uiso 0.40 1 calc PR A 2
C42A C 0.2488(19) 0.0292(14) 0.1789(9) 0.088(3) Uani 0.40 1 d PD A 2
H42A H 0.2061 0.0149 0.1739 0.105 Uiso 0.40 1 calc PR A 2
C43A C 0.2618(13) -0.0064(9) 0.2014(5) 0.088(3) Uani 0.40 1 d PD A 2
C44A C 0.3271(15) 0.0215(13) 0.2081(8) 0.088(3) Uani 0.40 1 d PD A 2
H44A H 0.3401 0.0054 0.2255 0.105 Uiso 0.40 1 calc PR A 2
C45A C 0.3763(6) 0.0759(5) 0.1888(3) 0.104(4) Uani 0.40 1 d P A 2
H45A H 0.4197 0.0886 0.1894 0.125 Uiso 0.40 1 calc PR A 2
C46A C 0.2142(13) -0.0686(11) 0.2178(7) 0.088(3) Uani 0.40 1 d PD A 2
H46D H 0.2351 -0.0923 0.2236 0.132 Uiso 0.40 1 calc PR A 2
H46E H 0.1796 -0.0934 0.2028 0.132 Uiso 0.40 1 calc PR A 2
H46F H 0.1977 -0.0595 0.2373 0.132 Uiso 0.40 1 calc PR A 2
C47 C 0.4372(4) 0.2092(4) 0.1747(2) 0.0563(18) Uani 1 1 d . A .
H47 H 0.4417 0.2008 0.1966 0.068 Uiso 1 1 calc R . .
C48 C 0.4818(4) 0.2694(4) 0.16120(18) 0.0539(18) Uani 1 1 d . A .
C49 C 0.5075(3) 0.3324(3) 0.11635(19) 0.0503(17) Uani 1 1 d . A .
H49 H 0.5012 0.3393 0.0944 0.060 Uiso 1 1 calc R . .
C50 C 0.5548(3) 0.3826(4) 0.1339(2) 0.057(2) Uani 1 1 d . . .
C51 C 0.5658(4) 0.3737(4) 0.1649(2) 0.062(2) Uani 1 1 d . . .
H51 H 0.5990 0.4070 0.1766 0.074 Uiso 1 1 calc R . .
C52 C 0.5280(4) 0.3151(4) 0.17979(19) 0.0570(19) Uani 1 1 d . . .
H52 H 0.5343 0.3076 0.2017 0.068 Uiso 1 1 calc R . .
C53 C 0.5182(9) 0.1005(12) 0.2500 0.123(8) Uani 1 2 d S . .
C54 C 0.3654(8) 0.4139(7) 0.1094(4) 0.121(5) Uani 1 1 d . . .
C55 C 0.2595(10) 0.1915(10) -0.0261(4) 0.076(5) Uani 0.50 1 d P . .
C57 C 0.6667 0.3333 0.0967(8) 0.124(10) Uani 1 3 d SD . .
C58 C 0.6667 0.3333 0.0596(7) 0.140(9) Uani 1 3 d SD . .
H58A H 0.7098 0.3511 0.0517 0.210 Uiso 0.33333 1 d PR . .
H58B H 0.6489 0.3587 0.0517 0.210 Uiso 0.33333 1 d PR . .
H58C H 0.6413 0.2902 0.0517 0.210 Uiso 0.33333 1 d PR . .
C59 C 0.5677(5) 0.4283(5) 0.0262(3) 0.089(3) Uani 1 1 d D . .
C60 C 0.5317(5) 0.4599(5) 0.0137(2) 0.083(3) Uani 1 1 d D . .
H60A H 0.5316 0.4883 0.0303 0.124 Uiso 1 1 calc R . .
H60B H 0.4884 0.4278 0.0086 0.124 Uiso 1 1 calc R . .
H60C H 0.5522 0.4839 -0.0059 0.124 Uiso 1 1 calc R . .
C61 C 0.3834(15) -0.0671(14) 0.1425(7) 0.108(8) Uiso 0.50 1 d P . .
N11 N 0.3431(18) -0.0850(17) 0.1263(8) 0.153(10) Uiso 0.50 1 d P . .
N12 N 0.388(2) 0.260(2) 0.2500 0.158(15) Uiso 0.50 2 d SPD . .
C63 C 0.345(2) 0.214(2) 0.2500 0.17(2) Uiso 0.50 2 d SPD . .
C64 C 0.278(3) 0.156(3) 0.2500 0.20(3) Uiso 0.50 2 d SPD . .
H64A H 0.2893 0.1236 0.2500 0.306 Uiso 0.50 2 d SPR . .
H64B H 0.2552 0.1502 0.2296 0.306 Uiso 0.25 1 d PR . .
H64C H 0.2508 0.1536 0.2681 0.306 Uiso 0.25 1 d PR . .
C62 C 0.429(2) -0.048(2) 0.1613(9) 0.156(13) Uiso 0.50 1 d P . .
H62A H 0.4631 -0.0501 0.1506 0.234 Uiso 0.50 1 calc PR . .
H62B H 0.4160 -0.0737 0.1808 0.234 Uiso 0.50 1 calc PR . .
H62C H 0.4427 -0.0040 0.1671 0.234 Uiso 0.50 1 calc PR . .
S5 S 0.5152(11) 0.1228(11) -0.2500 0.163(5) Uiso 0.3333 2 d SPD . .
C65 C 0.5611(12) 0.0874(13) -0.2500 0.163(5) Uiso 0.3333 2 d SPD . .
F11 F 0.6275(10) 0.1280(17) -0.2500 0.163(5) Uiso 0.3333 2 d SPD . .
F12 F 0.5542(14) 0.0490(12) -0.2775(6) 0.163(5) Uiso 0.3333 1 d PD . .
O9 O 0.5414(16) 0.1516(14) -0.2208(4) 0.163(5) Uiso 0.3333 1 d PD . .
O10 O 0.4609(19) 0.0646(16) -0.2500 0.163(5) Uiso 0.3333 2 d SPD . .
N1 N 0.3425(3) 0.2294(3) 0.10428(17) 0.0588(17) Uani 1 1 d . . .
N2 N 0.4227(3) 0.2270(2) 0.06214(14) 0.0462(13) Uani 1 1 d . . .
N3 N 0.5882(3) 0.2697(3) -0.05457(18) 0.0643(18) Uani 1 1 d U . .
N4 N 0.6414(4) 0.2489(4) -0.10534(18) 0.075(2) Uani 1 1 d DU . .
N5 N 0.3399(3) 0.1007(3) 0.09087(15) 0.0468(13) Uani 1 1 d . . .
N6 N 0.4629(3) 0.1539(3) 0.10737(14) 0.0488(14) Uani 1 1 d . . .
N7 N 0.3917(3) 0.1667(3) 0.15805(15) 0.0480(13) Uani 1 1 d . . .
N8 N 0.4708(3) 0.2752(3) 0.12904(16) 0.0509(15) Uani 1 1 d . . .
N9 N 0.6667 0.3333 0.1244(7) 0.159(10) Uani 1 3 d S . .
N10 N 0.5935(6) 0.4041(6) 0.0349(3) 0.110(3) Uani 1 1 d D . .
O1 O 0.5295(4) 0.1887(5) 0.21989(16) 0.122(3) Uani 1 1 d D . .
O2 O 0.6148(5) 0.2016(9) 0.2500 0.144(6) Uani 1 2 d SD . .
O3 O 0.4544(4) 0.5036(3) 0.0789(3) 0.111(3) Uani 1 1 d . . .
O4 O 0.3897(6) 0.4107(5) 0.0513(4) 0.191(7) Uani 1 1 d . . .
O5 O 0.3517(6) 0.4786(5) 0.0665(2) 0.142(4) Uani 1 1 d . . .
O6 O 0.2251(6) 0.2612(5) -0.0231(3) 0.155(5) Uani 1 1 d . . .
O7 O 0.1596(4) 0.1596(4) 0.0000 0.088(3) Uani 1 2 d S . .
F1 F 0.4525(8) 0.0714(8) 0.2500 0.181(7) Uani 1 2 d S . .
F2 F 0.5326(6) 0.0795(5) 0.2771(2) 0.166(4) Uani 1 1 d . . .
F3 F 0.4027(5) 0.3877(4) 0.1180(4) 0.183(5) Uani 1 1 d . . .
F4 F 0.3672(6) 0.4521(5) 0.1328(3) 0.158(4) Uani 1 1 d . . .
F5 F 0.3061(4) 0.3674(4) 0.1094(3) 0.158(4) Uani 1 1 d . . .
F6 F 0.3180(6) 0.2421(9) -0.0354(4) 0.124(5) Uani 0.50 1 d P . .
F7 F 0.2315(7) 0.1649(7) -0.0555(4) 0.116(5) Uani 0.50 1 d P . .
F8 F 0.2716(8) 0.1490(8) -0.0138(4) 0.123(5) Uani 0.50 1 d P . .
S1 S 0.5486(2) 0.1837(3) 0.2500 0.1132(18) Uani 1 2 d SD . .
S2 S 0.39620(14) 0.45315(16) 0.07343(9) 0.0952(9) Uani 1 1 d . . .
S3 S 0.21585(15) 0.21585(15) 0.0000 0.0809(10) Uani 1 2 d S . .
S4 S 0.3538(2) -0.0119(2) -0.00663(14) 0.0684(16) Uani 0.50 1 d PGD B -1
O8 O 0.3726(4) -0.0159(4) 0.02565(18) 0.071(5) Uani 0.50 1 d PG B -1
C56 C 0.3099(2) 0.0286(2) -0.00136(14) 0.088(8) Uani 0.50 1 d PGD B -1
F9 F 0.2887(4) 0.0374(3) -0.02939(19) 0.100(5) Uani 0.50 1 d PG B -1
F10 F 0.2601(3) -0.0031(3) 0.0173(2) 0.079(3) Uani 0.50 1 d PGD B -1
F13 F 0.3451(3) 0.0846(2) 0.01179(19) 0.083(3) Uani 0.50 1 d PG B -1
O11 O 0.4041(3) 0.0287(3) -0.0274(2) 0.085(6) Uani 0.50 1 d PG B -1
O12 O 0.3082(3) -0.0705(2) -0.02060(18) 0.096(5) Uani 0.50 1 d PG B -1
Ni1 Ni 0.40206(4) 0.19188(4) 0.10862(2) 0.0496(3) Uani 1 1 d . A .
Ni2 Ni 0.6667 0.3333 -0.08102(4) 0.0656(5) Uani 1 3 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
C2 C1 N1 121.3(12) . .
C2 C1 C6 119.2(11) . .
N1 C1 C6 119.3(10) . .
C3 C2 C1 121.9(13) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
C2 C3 C4 121.9(13) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C3 C4 C5 115.6(11) . .
C3 C4 C7 125.4(12) . .
C5 C4 C7 119.0(12) . .
C6 C5 C4 122.2(13) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C5 C6 C1 118.9(12) . .
C5 C6 H6 120.5 . .
C1 C6 H6 120.5 . .
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 . .
N1 C8 C9 119.0(7) . .
N1 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
N2 C9 C13 122.8(8) . .
N2 C9 C8 114.3(7) . .
C13 C9 C8 123.0(7) . .
N2 C10 C11 124.6(7) . .
N2 C10 H10 117.7 . .
C11 C10 H10 117.7 . .
C10 C11 C12 117.6(7) . .
C10 C11 C14 122.7(7) . .
C12 C11 C14 119.4(7) . .
C13 C12 C11 118.8(7) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C12 C13 C9 119.4(7) . .
C12 C13 H13 120.3 . .
C9 C13 H13 120.3 . .
C18 C14 C15 116.2(8) . .
C18 C14 C11 121.0(7) . .
C15 C14 C11 122.7(7) . .
N3 C15 C14 123.4(8) . .
N3 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
N3 C16 C19 118.3(8) . .
N3 C16 C17 118.8(9) . .
C19 C16 C17 122.7(9) . .
C18 C17 C16 120.8(9) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C14 120.4(9) . .
C17 C18 H18 119.8 . .
C14 C18 H18 119.8 . .
N4 C19 C16 118.5(9) . .
N4 C19 H19 120.7 . .
C16 C19 H19 120.7 . .
N4 C20 C21 120.0 . .
N4 C20 C25 120.0 . .
C21 C20 C25 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 C26 118.7(5) . .
C24 C23 C26 119.1(5) . .
C25 C24 C23 120.0 . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C20 120.0 . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C26 H26D 109.5 . .
H26A C26 H26D 141.1 . .
H26B C26 H26D 56.3 . .
H26C C26 H26D 56.3 . .
C23 C26 H26E 109.5 . .
H26A C26 H26E 56.3 . .
H26B C26 H26E 141.1 . .
H26C C26 H26E 56.3 . .
H26D C26 H26E 109.5 . .
C23 C26 H26F 109.5 . .
H26A C26 H26F 56.3 . .
H26B C26 H26F 56.3 . .
H26C C26 H26F 141.1 . .
H26D C26 H26F 109.5 . .
H26E C26 H26F 109.5 . .
C32 C27 N5 123.3(7) . .
C32 C27 C28 118.1(7) . .
N5 C27 C28 118.6(7) . .
C29 C28 C27 120.3(8) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 120.7(8) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C31 C30 C29 118.9(7) . .
C31 C30 C33 121.1(9) . .
C29 C30 C33 119.8(8) . .
C30 C31 C32 121.0(8) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
C27 C32 C31 120.8(8) . .
C27 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C30 C33 H33A 108.7 . .
C30 C33 H33B 110.4 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.3 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N5 C34 C35 118.5(7) . .
N5 C34 H34 120.8 . .
C35 C34 H34 120.8 . .
N6 C35 C39 123.2(7) . .
N6 C35 C34 116.1(7) . .
C39 C35 C34 120.7(7) . .
N6 C36 C37 122.1(7) . .
N6 C36 H36 119.0 . .
C37 C36 H36 119.0 . .
C38 C37 C36 117.0(7) . .
C38 C37 C50 122.8(7) . 2_655
C36 C37 C50 120.0(7) . 2_655
C39 C38 C37 122.4(7) . .
C39 C38 H38 118.8 . .
C37 C38 H38 118.8 . .
C38 C39 C35 116.7(7) . .
C38 C39 H39 121.7 . .
C35 C39 H39 121.7 . .
C45 C40 C41 119.5(9) . .
C45 C40 N7 121.7(8) . .
C41 C40 N7 118.5(7) . .
C40 C41 C42 113.6(13) . .
C40 C41 H41 123.2 . .
C42 C41 H41 123.2 . .
C43 C42 C41 125(2) . .
C43 C42 H42 117.3 . .
C41 C42 H42 117.3 . .
C42 C43 C46 121.6(19) . .
C42 C43 C44 116.5(16) . .
C46 C43 C44 120.1(17) . .
C45 C44 C43 115.6(17) . .
C45 C44 H44 122.2 . .
C43 C44 H44 122.2 . .
C40 C45 C44 126.8(13) . .
C40 C45 H45 116.6 . .
C44 C45 H45 116.6 . .
C43A C42A H42A 117.7 . .
C42A C43A C44A 112(2) . .
C42A C43A C46A 127(3) . .
C44A C43A C46A 121(2) . .
C43A C44A H44A 118.8 . .
C43A C46A H46D 109.5 . .
C43A C46A H46E 109.5 . .
H46D C46A H46E 109.5 . .
C43A C46A H46F 109.5 . .
H46D C46A H46F 109.5 . .
H46E C46A H46F 109.5 . .
N7 C47 C48 122.4(7) . .
N7 C47 H47 118.8 . .
C48 C47 H47 118.8 . .
C52 C48 N8 125.7(7) . .
C52 C48 C47 121.2(7) . .
N8 C48 C47 113.0(7) . .
N8 C49 C50 123.3(7) . .
N8 C49 H49 118.4 . .
C50 C49 H49 118.4 . .
C51 C50 C49 119.6(7) . .
C51 C50 C37 121.5(7) . 3_665
C49 C50 C37 118.9(7) . 3_665
C50 C51 C52 119.9(7) . .
C50 C51 H51 120.1 . .
C52 C51 H51 120.1 . .
C48 C52 C51 116.5(7) . .
C48 C52 H52 121.7 . .
C51 C52 H52 121.7 . .
F2 C53 F2 112(2) . 10
F2 C53 F1 105.1(12) . .
F2 C53 F1 105.1(12) 10 .
F2 C53 S1 113.3(11) . .
F2 C53 S1 113.3(11) 10 .
F1 C53 S1 107.4(18) . .
F4 C54 F5 103.9(13) . .
F4 C54 F3 109.9(14) . .
F5 C54 F3 106.9(13) . .
F4 C54 S2 112.3(11) . .
F5 C54 S2 117.8(12) . .
F3 C54 S2 105.7(12) . .
F8 C55 F7 102.8(17) . .
F8 C55 F6 105.7(17) . .
F7 C55 F6 102.9(16) . .
F8 C55 S3 115.7(13) . .
F7 C55 S3 116.0(14) . .
F6 C55 S3 112.4(15) . .
N9 C57 C58 180.000(4) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N10 C59 C60 178.6(14) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N11 C61 C62 179(5) . .
N12 C63 C64 169(6) . .
C63 C64 H64A 98.0 . .
C63 C64 H64B 113.8 . .
H64A C64 H64B 104.4 . .
C63 C64 H64C 116.0 . .
H64A C64 H64C 114.3 . .
H64B C64 H64C 109.5 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O10 S5 O9 119.4(11) . .
O10 S5 O9 119.4(11) . 10_554
O9 S5 O9 121(2) . 10_554
O10 S5 C65 91(3) . .
O9 S5 C65 90(2) . .
O9 S5 C65 90(2) 10_554 .
F11 C65 F12 100.3(8) . 10_554
F11 C65 F12 100.3(8) . .
F12 C65 F12 105(3) 10_554 .
F11 C65 S5 117.0(10) . .
F12 C65 S5 116.0(8) 10_554 .
F12 C65 S5 116.0(8) . .
C8 N1 C1 117.0(9) . .
C8 N1 Ni1 112.5(6) . .
C1 N1 Ni1 130.4(7) . .
C9 N2 C10 116.7(6) . .
C9 N2 Ni1 113.9(5) . .
C10 N2 Ni1 129.3(5) . .
C15 N3 C16 120.1(8) . .
C15 N3 Ni2 128.5(6) . .
C16 N3 Ni2 111.3(6) . .
C19 N4 C20 118.4(12) . .
C19 N4 Ni2 113.1(7) . .
C20 N4 Ni2 128.5(11) . .
C34 N5 C27 114.4(6) . .
C34 N5 Ni1 113.3(5) . .
C27 N5 Ni1 132.3(5) . .
C36 N6 C35 118.5(6) . .
C36 N6 Ni1 128.8(5) . .
C35 N6 Ni1 112.5(5) . .
C47 N7 C40 121.5(7) . .
C47 N7 Ni1 110.5(5) . .
C40 N7 Ni1 125.4(5) . .
C49 N8 C48 114.9(6) . .
C49 N8 Ni1 131.7(5) . .
C48 N8 Ni1 113.3(5) . .
O1 S1 O1 133.0(9) 10 .
O1 S1 O2 110.9(4) 10 .
O1 S1 O2 110.9(4) . .
O1 S1 C53 97.9(6) 10 .
O1 S1 C53 97.9(6) . .
O2 S1 C53 96.2(11) . .
O4 S2 O3 118.9(7) . .
O4 S2 O5 111.1(8) . .
O3 S2 O5 107.3(6) . .
O4 S2 C54 107.8(7) . .
O3 S2 C54 109.5(7) . .
O5 S2 C54 100.8(8) . .
O7 S3 O6 118.7(5) . 6
O7 S3 O6 118.7(5) . .
O6 S3 O6 122.6(10) 6 .
O7 S3 C55 97.5(7) . 6
O6 S3 C55 88.3(9) 6 6
O6 S3 C55 84.5(8) . 6
O7 S3 C55 97.5(7) . .
O6 S3 C55 84.5(8) 6 .
O6 S3 C55 88.3(9) . .
C55 S3 C55 165.0(14) 6 .
O11 S4 O12 115.5 . .
O11 S4 O8 114.3 . .
O12 S4 O8 115.1 . .
O11 S4 C56 103.6 . .
O12 S4 C56 102.7 . .
O8 S4 C56 103.2 . .
F10 C56 F13 107.8 . .
F10 C56 F9 106.4 . .
F13 C56 F9 107.1 . .
F10 C56 S4 112.1 . .
F13 C56 S4 111.2 . .
F9 C56 S4 111.9 . .
N2 Ni1 N8 93.3(2) . .
N2 Ni1 N1 79.4(3) . .
N8 Ni1 N1 90.2(2) . .
N2 Ni1 N7 172.5(2) . .
N8 Ni1 N7 79.4(2) . .
N1 Ni1 N7 101.8(3) . .
N2 Ni1 N5 91.0(2) . .
N8 Ni1 N5 171.2(2) . .
N1 Ni1 N5 98.2(2) . .
N7 Ni1 N5 96.2(2) . .
N2 Ni1 N6 94.7(2) . .
N8 Ni1 N6 92.3(2) . .
N1 Ni1 N6 173.7(3) . .
N7 Ni1 N6 84.4(2) . .
N5 Ni1 N6 79.7(2) . .
N3 Ni2 N3 95.0(3) 2_655 .
N3 Ni2 N3 95.0(3) 2_655 3_665
N3 Ni2 N3 95.0(3) . 3_665
N3 Ni2 N4 87.5(3) 2_655 .
N3 Ni2 N4 78.7(3) . .
N3 Ni2 N4 173.4(3) 3_665 .
N3 Ni2 N4 78.7(3) 2_655 2_655
N3 Ni2 N4 173.4(3) . 2_655
N3 Ni2 N4 87.5(3) 3_665 2_655
N4 Ni2 N4 99.0(3) . 2_655
N3 Ni2 N4 173.4(3) 2_655 3_665
N3 Ni2 N4 87.5(3) . 3_665
N3 Ni2 N4 78.7(3) 3_665 3_665
N4 Ni2 N4 99.0(3) . 3_665
N4 Ni2 N4 99.0(3) 2_655 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.398(18) .
C1 N1 1.393(14) .
C1 C6 1.420(19) .
C2 C3 1.365(16) .
C2 H2 0.9500 .
C3 C4 1.429(18) .
C3 H3 0.9500 .
C4 C5 1.446(17) .
C4 C7 1.461(16) .
C5 C6 1.402(16) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 N1 1.287(10) .
C8 C9 1.474(12) .
C8 H8 0.9500 .
C9 N2 1.349(10) .
C9 C13 1.396(13) .
C10 N2 1.350(9) .
C10 C11 1.364(11) .
C10 H10 0.9500 .
C11 C12 1.427(11) .
C11 C14 1.467(11) .
C12 C13 1.362(12) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C18 1.389(12) .
C14 C15 1.409(12) .
C15 N3 1.322(11) .
C15 H15 0.9500 .
C16 N3 1.363(11) .
C16 C19 1.386(14) .
C16 C17 1.402(13) .
C17 C18 1.361(14) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 N4 1.298(13) .
C19 H19 0.9500 .
C20 N4 1.367(11) .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C21 H21 0.9500 .
C22 C23 1.3900 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 C26 1.544(10) .
C24 C25 1.3900 .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 H26D 0.9800 .
C26 H26E 0.9800 .
C26 H26F 0.9800 .
C27 C32 1.377(12) .
C27 N5 1.412(10) .
C27 C28 1.415(12) .
C28 C29 1.397(12) .
C28 H28 0.9500 .
C29 C30 1.400(13) .
C29 H29 0.9500 .
C30 C31 1.359(14) .
C30 C33 1.502(12) .
C31 C32 1.420(12) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 N5 1.301(11) .
C34 C35 1.497(11) .
C34 H34 0.9500 .
C35 N6 1.352(9) .
C35 C39 1.387(11) .
C36 N6 1.314(10) .
C36 C37 1.424(10) .
C36 H36 0.9500 .
C37 C38 1.359(11) .
C37 C50 1.510(11) 2_655
C38 C39 1.364(11) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C45 1.349(14) .
C40 C41 1.396(13) .
C40 N7 1.429(10) .
C41 C42 1.47(2) .
C41 H41 0.9500 .
C42 C43 1.39(3) .
C42 H42 0.9500 .
C43 C46 1.45(2) .
C43 C44 1.45(3) .
C44 C45 1.38(2) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C42A C43A 1.42(4) .
C42A H42A 0.9500 .
C43A C44A 1.42(4) .
C43A C46A 1.541(10) .
C44A H44A 0.9500 .
C46A H46D 0.9800 .
C46A H46E 0.9800 .
C46A H46F 0.9800 .
C47 N7 1.283(10) .
C47 C48 1.442(11) .
C47 H47 0.9500 .
C48 C52 1.365(11) .
C48 N8 1.378(10) .
C49 N8 1.341(10) .
C49 C50 1.400(11) .
C49 H49 0.9500 .
C50 C51 1.349(12) .
C50 C37 1.510(11) 3_665
C51 C52 1.409(11) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 F2 1.354(17) .
C53 F2 1.354(17) 10
C53 F1 1.40(2) .
C53 S1 1.79(3) .
C54 F4 1.333(16) .
C54 F5 1.330(17) .
C54 F3 1.40(2) .
C54 S2 1.728(17) .
C55 F8 1.32(2) .
C55 F7 1.39(2) .
C55 F6 1.41(3) .
C55 S3 1.82(2) .
C57 N9 1.14(4) .
C57 C58 1.532(10) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 N10 1.124(8) .
C59 C60 1.530(9) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 N11 1.09(4) .
C61 C62 1.24(5) .
N12 C63 1.100(10) .
C63 C64 1.548(10) .
C64 H64A 0.9752 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
S5 O10 1.385(10) .
S5 O9 1.384(10) .
S5 O9 1.384(10) 10_554
S5 C65 1.736(10) .
C65 F11 1.425(10) .
C65 F12 1.431(9) 10_554
C65 F12 1.431(9) .
N1 Ni1 2.093(7) .
N2 Ni1 2.063(6) .
N3 Ni2 2.084(8) .
N4 Ni2 2.100(9) .
N5 Ni1 2.115(6) .
N6 Ni1 2.122(6) .
N7 Ni1 2.113(6) .
N8 Ni1 2.074(6) .
O1 S1 1.357(7) .
O2 S1 1.459(9) .
O3 S2 1.364(8) .
O4 S2 1.338(14) .
O5 S2 1.535(10) .
O6 S3 1.397(8) .
O7 S3 1.383(10) .
S1 O1 1.357(7) 10
S3 O6 1.397(8) 6
S3 C55 1.82(2) 6
S4 O11 1.4232 .
S4 O12 1.4310 .
S4 O8 1.4316 .
S4 C56 1.8110 .
C56 F10 1.3202 .
C56 F13 1.3226 .
C56 F9 1.3308 .
Ni2 N3 2.084(8) 2_655
Ni2 N3 2.084(8) 3_665
Ni2 N4 2.100(9) 2_655
Ni2 N4 2.100(9) 3_665
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
N1 C1 C2 C3 178.1(13) . .
C6 C1 C2 C3 4(2) . .
C1 C2 C3 C4 -5(2) . .
C2 C3 C4 C5 5(2) . .
C2 C3 C4 C7 -178.0(14) . .
C3 C4 C5 C6 -5(2) . .
C7 C4 C5 C6 177.7(14) . .
C4 C5 C6 C1 5(2) . .
C2 C1 C6 C5 -4(2) . .
N1 C1 C6 C5 -178.2(13) . .
N1 C8 C9 N2 -3.0(11) . .
N1 C8 C9 C13 177.0(8) . .
N2 C10 C11 C12 0.5(11) . .
N2 C10 C11 C14 -172.5(7) . .
C10 C11 C12 C13 -0.6(11) . .
C14 C11 C12 C13 172.6(7) . .
C11 C12 C13 C9 -1.8(12) . .
N2 C9 C13 C12 4.5(12) . .
C8 C9 C13 C12 -175.5(8) . .
C10 C11 C14 C18 56.4(11) . .
C12 C11 C14 C18 -116.5(9) . .
C10 C11 C14 C15 -126.6(8) . .
C12 C11 C14 C15 60.6(10) . .
C18 C14 C15 N3 -0.7(12) . .
C11 C14 C15 N3 -177.9(7) . .
N3 C16 C17 C18 -3.1(14) . .
C19 C16 C17 C18 -177.4(10) . .
C16 C17 C18 C14 5.4(15) . .
C15 C14 C18 C17 -3.5(13) . .
C11 C14 C18 C17 173.8(9) . .
N3 C16 C19 N4 0.5(14) . .
C17 C16 C19 N4 174.9(9) . .
N4 C20 C21 C22 179.9(19) . .
C25 C20 C21 C22 0.0 . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C21 C22 C23 C26 -163(2) . .
C22 C23 C24 C25 0.0 . .
C26 C23 C24 C25 163(2) . .
C23 C24 C25 C20 0.0 . .
N4 C20 C25 C24 -180(2) . .
C21 C20 C25 C24 0.0 . .
C32 C27 C28 C29 1.9(14) . .
N5 C27 C28 C29 179.6(8) . .
C27 C28 C29 C30 -3.1(16) . .
C28 C29 C30 C31 4.6(16) . .
C28 C29 C30 C33 178.9(10) . .
C29 C30 C31 C32 -4.9(16) . .
C33 C30 C31 C32 -179.2(9) . .
N5 C27 C32 C31 -179.9(8) . .
C28 C27 C32 C31 -2.3(13) . .
C30 C31 C32 C27 3.9(14) . .
N5 C34 C35 N6 1.1(10) . .
N5 C34 C35 C39 178.4(7) . .
N6 C36 C37 C38 0.9(12) . .
N6 C36 C37 C50 -174.3(7) . 2_655
C36 C37 C38 C39 -2.2(13) . .
C50 C37 C38 C39 172.9(8) 2_655 .
C37 C38 C39 C35 0.2(13) . .
N6 C35 C39 C38 3.5(12) . .
C34 C35 C39 C38 -173.6(8) . .
C45 C40 C41 C42 -10.3(17) . .
N7 C40 C41 C42 175.4(13) . .
C40 C41 C42 C43 -3(3) . .
C41 C42 C43 C46 173.8(19) . .
C41 C42 C43 C44 9(4) . .
C42 C43 C44 C45 -1(3) . .
C46 C43 C44 C45 -166(2) . .
C41 C40 C45 C44 20(2) . .
N7 C40 C45 C44 -166.0(16) . .
C43 C44 C45 C40 -14(3) . .
N7 C47 C48 C52 176.8(8) . .
N7 C47 C48 N8 -1.3(11) . .
N8 C49 C50 C51 1.6(12) . .
N8 C49 C50 C37 -176.4(7) . 3_665
C49 C50 C51 C52 -2.8(13) . .
C37 C50 C51 C52 175.2(8) 3_665 .
N8 C48 C52 C51 2.7(13) . .
C47 C48 C52 C51 -175.1(8) . .
C50 C51 C52 C48 0.8(13) . .
O10 S5 C65 F11 180.0 . .
O9 S5 C65 F11 -60.6(11) . .
O9 S5 C65 F11 60.6(11) 10_554 .
O10 S5 C65 F12 -61.9(15) . 10_554
O9 S5 C65 F12 57.5(19) . 10_554
O9 S5 C65 F12 178.7(19) 10_554 10_554
O10 S5 C65 F12 61.9(15) . .
O9 S5 C65 F12 -178.7(19) . .
O9 S5 C65 F12 -57.5(19) 10_554 .
C9 C8 N1 C1 -172.0(9) . .
C9 C8 N1 Ni1 9.1(9) . .
C2 C1 N1 C8 54.1(17) . .
C6 C1 N1 C8 -131.9(12) . .
C2 C1 N1 Ni1 -127.3(12) . .
C6 C1 N1 Ni1 46.7(17) . .
C13 C9 N2 C10 -4.5(11) . .
C8 C9 N2 C10 175.5(7) . .
C13 C9 N2 Ni1 175.0(6) . .
C8 C9 N2 Ni1 -4.9(8) . .
C11 C10 N2 C9 2.0(11) . .
C11 C10 N2 Ni1 -177.4(5) . .
C14 C15 N3 C16 3.0(12) . .
C14 C15 N3 Ni2 178.8(6) . .
C19 C16 N3 C15 173.5(8) . .
C17 C16 N3 C15 -1.1(12) . .
C19 C16 N3 Ni2 -2.9(10) . .
C17 C16 N3 Ni2 -177.5(7) . .
C16 C19 N4 C20 -177.3(8) . .
C16 C19 N4 Ni2 2.3(11) . .
C21 C20 N4 C19 -111.8(13) . .
C25 C20 N4 C19 68.1(16) . .
C21 C20 N4 Ni2 68.6(16) . .
C25 C20 N4 Ni2 -111.5(11) . .
C35 C34 N5 C27 -178.8(6) . .
C35 C34 N5 Ni1 0.4(8) . .
C32 C27 N5 C34 47.9(10) . .
C28 C27 N5 C34 -129.7(8) . .
C32 C27 N5 Ni1 -131.1(7) . .
C28 C27 N5 Ni1 51.3(10) . .
C37 C36 N6 C35 2.5(11) . .
C37 C36 N6 Ni1 175.8(6) . .
C39 C35 N6 C36 -4.8(11) . .
C34 C35 N6 C36 172.4(7) . .
C39 C35 N6 Ni1 -179.2(6) . .
C34 C35 N6 Ni1 -1.9(8) . .
C48 C47 N7 C40 172.3(7) . .
C48 C47 N7 Ni1 9.6(9) . .
C45 C40 N7 C47 -37.7(14) . .
C41 C40 N7 C47 136.5(8) . .
C45 C40 N7 Ni1 122.3(10) . .
C41 C40 N7 Ni1 -63.6(10) . .
C50 C49 N8 C48 1.6(11) . .
C50 C49 N8 Ni1 -175.6(6) . .
C52 C48 N8 C49 -3.8(12) . .
C47 C48 N8 C49 174.2(7) . .
C52 C48 N8 Ni1 173.9(7) . .
C47 C48 N8 Ni1 -8.1(8) . .
F2 C53 S1 O1 -47.8(14) . 10
F2 C53 S1 O1 -176.6(13) 10 10
F1 C53 S1 O1 67.8(4) . 10
F2 C53 S1 O1 176.6(13) . .
F2 C53 S1 O1 47.8(14) 10 .
F1 C53 S1 O1 -67.8(4) . .
F2 C53 S1 O2 64.4(13) . .
F2 C53 S1 O2 -64.4(13) 10 .
F1 C53 S1 O2 180.0 . .
F4 C54 S2 O4 -177.2(13) . .
F5 C54 S2 O4 -56.5(16) . .
F3 C54 S2 O4 62.9(12) . .
F4 C54 S2 O3 52.1(15) . .
F5 C54 S2 O3 172.8(11) . .
F3 C54 S2 O3 -67.8(10) . .
F4 C54 S2 O5 -60.7(14) . .
F5 C54 S2 O5 60.0(13) . .
F3 C54 S2 O5 179.4(9) . .
F8 C55 S3 O7 -67.7(16) . .
F7 C55 S3 O7 52.8(15) . .
F6 C55 S3 O7 170.8(11) . .
F8 C55 S3 O6 50.6(16) . 6
F7 C55 S3 O6 171.1(16) . 6
F6 C55 S3 O6 -70.9(12) . 6
F8 C55 S3 O6 173.6(16) . .
F7 C55 S3 O6 -66.0(15) . .
F6 C55 S3 O6 52.0(12) . .
F8 C55 S3 C55 112.3(16) . 6
F7 C55 S3 C55 -127.2(15) . 6
F6 C55 S3 C55 -9.2(11) . 6
O11 S4 C56 F10 179.3 . .
O12 S4 C56 F10 58.7 . .
O8 S4 C56 F10 -61.3 . .
O11 S4 C56 F13 -59.9 . .
O12 S4 C56 F13 179.5 . .
O8 S4 C56 F13 59.5 . .
O11 S4 C56 F9 59.9 . .
O12 S4 C56 F9 -60.7 . .
O8 S4 C56 F9 179.4 . .
C9 N2 Ni1 N8 -82.2(5) . .
C10 N2 Ni1 N8 97.3(6) . .
C9 N2 Ni1 N1 7.3(5) . .
C10 N2 Ni1 N1 -173.2(7) . .
C9 N2 Ni1 N7 -92.3(19) . .
C10 N2 Ni1 N7 87.2(18) . .
C9 N2 Ni1 N5 105.5(5) . .
C10 N2 Ni1 N5 -75.0(6) . .
C9 N2 Ni1 N6 -174.8(5) . .
C10 N2 Ni1 N6 4.7(7) . .
C49 N8 Ni1 N2 8.5(7) . .
C48 N8 Ni1 N2 -168.7(5) . .
C49 N8 Ni1 N1 -70.8(7) . .
C48 N8 Ni1 N1 112.0(5) . .
C49 N8 Ni1 N7 -172.8(7) . .
C48 N8 Ni1 N7 10.0(5) . .
C49 N8 Ni1 N5 127.0(15) . .
C48 N8 Ni1 N5 -50.2(18) . .
C49 N8 Ni1 N6 103.3(7) . .
C48 N8 Ni1 N6 -73.9(5) . .
C8 N1 Ni1 N2 -8.9(6) . .
C1 N1 Ni1 N2 172.5(10) . .
C8 N1 Ni1 N8 84.4(6) . .
C1 N1 Ni1 N8 -94.2(10) . .
C8 N1 Ni1 N7 163.6(6) . .
C1 N1 Ni1 N7 -15.1(10) . .
C8 N1 Ni1 N5 -98.3(6) . .
C1 N1 Ni1 N5 83.1(10) . .
C8 N1 Ni1 N6 -28(2) . .
C1 N1 Ni1 N6 153(2) . .
C47 N7 Ni1 N2 0(2) . .
C40 N7 Ni1 N2 -161.9(16) . .
C47 N7 Ni1 N8 -10.3(5) . .
C40 N7 Ni1 N8 -172.1(6) . .
C47 N7 Ni1 N1 -98.2(6) . .
C40 N7 Ni1 N1 99.9(6) . .
C47 N7 Ni1 N5 162.0(5) . .
C40 N7 Ni1 N5 0.2(6) . .
C47 N7 Ni1 N6 83.1(5) . .
C40 N7 Ni1 N6 -78.8(6) . .
C34 N5 Ni1 N2 93.5(5) . .
C27 N5 Ni1 N2 -87.5(7) . .
C34 N5 Ni1 N8 -25.1(18) . .
C27 N5 Ni1 N8 153.9(14) . .
C34 N5 Ni1 N1 172.9(5) . .
C27 N5 Ni1 N1 -8.1(7) . .
C34 N5 Ni1 N7 -84.2(5) . .
C27 N5 Ni1 N7 94.8(6) . .
C34 N5 Ni1 N6 -1.1(5) . .
C27 N5 Ni1 N6 178.0(7) . .
C36 N6 Ni1 N2 97.8(6) . .
C35 N6 Ni1 N2 -88.5(5) . .
C36 N6 Ni1 N8 4.4(7) . .
C35 N6 Ni1 N8 178.0(5) . .
C36 N6 Ni1 N1 117(2) . .
C35 N6 Ni1 N1 -69(2) . .
C36 N6 Ni1 N7 -74.7(6) . .
C35 N6 Ni1 N7 99.0(5) . .
C36 N6 Ni1 N5 -172.0(7) . .
C35 N6 Ni1 N5 1.6(5) . .
C15 N3 Ni2 N3 100.5(5) . 2_655
C16 N3 Ni2 N3 -83.4(7) . 2_655
C15 N3 Ni2 N3 5.0(7) . 3_665
C16 N3 Ni2 N3 -178.9(6) . 3_665
C15 N3 Ni2 N4 -173.1(7) . .
C16 N3 Ni2 N4 3.0(6) . .
C15 N3 Ni2 N4 117(3) . 2_655
C16 N3 Ni2 N4 -67(3) . 2_655
C15 N3 Ni2 N4 -73.4(7) . 3_665
C16 N3 Ni2 N4 102.7(6) . 3_665
C19 N4 Ni2 N3 92.7(7) . 2_655
C20 N4 Ni2 N3 -87.7(7) . 2_655
C19 N4 Ni2 N3 -2.9(7) . .
C20 N4 Ni2 N3 176.7(7) . .
C19 N4 Ni2 N3 -20(3) . 3_665
C20 N4 Ni2 N3 160(2) . 3_665
C19 N4 Ni2 N4 170.8(7) . 2_655
C20 N4 Ni2 N4 -9.6(7) . 2_655
C19 N4 Ni2 N4 -88.5(8) . 3_665
C20 N4 Ni2 N4 91.1(5) . 3_665
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 6 3 ' '
2 0.000 0.000 0.250 571 241 ' '
3 0.107 0.753 0.250 309 95 ' '
4 0.000 0.000 0.500 6 3 ' '
5 0.000 0.000 0.750 571 241 ' '
6 -0.107 0.646 0.750 309 95 ' '
7 0.247 0.354 0.250 309 95 ' '
8 0.333 0.667 0.250 64 35 ' '
9 0.354 0.247 0.750 309 95 ' '
10 0.333 0.667 0.750 56 18 ' '
11 0.753 1.107 0.750 309 95 ' '
12 0.646 0.893 0.250 309 95 ' '
13 0.667 0.333 0.750 64 35 ' '
14 0.667 0.333 0.250 56 18 ' '
