#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:44:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179202 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/37/4313720.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_4313720
loop_
_publ_author_name
'John F. Berry'
'F. Albert Cotton'
'Peng Lei'
'Tongbu Lu'
'Carlos A. Murillo'
_publ_section_title
;
 Additional Steps toward Molecular Scale Wires: Further Study of Ni510/11+
 Chains Embraced by Polypyridylamide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3534
_journal_page_last               3539
_journal_paper_doi               10.1021/ic034071l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C88 H100 F18 N20 Ni5 O4 P3'
_chemical_formula_sum            'C88 H100 F18 N20 Ni5 O4 P3'
_chemical_formula_weight         2230.34
_chemical_melting_point          ?
_chemical_name_common            'Ni5(etda)4(PF6)3 4Acetone'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.3605(4)
_cell_length_b                   16.3605(4)
_cell_length_c                   17.7836(10)
_cell_measurement_reflns_used    8844
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      4.2905
_cell_volume                     4760.1(3)
_computing_cell_refinement       'SAINT V. 6.22'
_computing_data_collection       'SMART V.5618'
_computing_data_reduction        'SAINT V. 6.22'
_computing_molecular_graphics    'SHELXTL (siemens, 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean ' 8.33 mm^-1^'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Brucker SMART 1000'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14975
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         'none (area detector)'
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.7598
_exptl_absorpt_correction_T_min  0.6049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_colour            black-green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2294
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.68(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0781P)²+5.8906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                3442
_reflns_number_total             3905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034071lsi20030122_120413_2.cif
_cod_data_source_block           datam
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'Not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4313720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.0000 0.0000 0.06313(7) 0.0252(2) Uani 1 4 d S . .
Ni3 Ni 0.0000 0.0000 -0.06242(8) 0.02211(19) Uani 1 4 d S . .
Ni1 Ni 0.0000 0.0000 0.19183(6) 0.0291(3) Uani 1 4 d S . .
Ni4 Ni 0.0000 0.0000 -0.18811(7) 0.0235(2) Uani 1 4 d S . .
Ni5 Ni 0.0000 0.0000 -0.31700(6) 0.0277(3) Uani 1 4 d S . .
N1 N 0.1083(2) -0.0465(2) 0.1851(2) 0.0322(8) Uani 1 1 d . . .
N2 N 0.07834(19) -0.08374(19) 0.0622(2) 0.0305(7) Uani 1 1 d . . .
N3 N 0.04395(16) -0.10831(15) -0.0621(2) 0.0261(5) Uani 1 1 d . . .
N4 N 0.00312(19) -0.11663(18) -0.1870(2) 0.0285(6) Uani 1 1 d . . .
N5 N -0.0342(2) -0.1113(2) -0.3122(2) 0.0316(8) Uani 1 1 d . . .
C1 C 0.3551(4) -0.2252(4) 0.1752(5) 0.077(2) Uani 1 1 d . . .
H1A H 0.4107 -0.2449 0.1704 0.116 Uiso 1 1 calc R . .
H1B H 0.3216 -0.2491 0.1359 0.116 Uiso 1 1 calc R . .
H1C H 0.3335 -0.2406 0.2240 0.116 Uiso 1 1 calc R . .
C2 C 0.3542(3) -0.1366(4) 0.1680(4) 0.0530(14) Uani 1 1 d . . .
H2A H 0.3768 -0.1209 0.1191 0.064 Uiso 1 1 calc R . .
H2B H 0.3886 -0.1124 0.2073 0.064 Uiso 1 1 calc R . .
C3 C 0.2682(3) -0.1042(3) 0.1751(3) 0.0424(11) Uani 1 1 d . . .
C4 C 0.2402(3) -0.0648(3) 0.2399(3) 0.0472(12) Uani 1 1 d . . .
H4A H 0.2750 -0.0577 0.2814 0.057 Uiso 1 1 calc R . .
C5 C 0.1613(3) -0.0367(3) 0.2424(3) 0.0430(11) Uani 1 1 d . . .
H5A H 0.1434 -0.0094 0.2859 0.052 Uiso 1 1 calc R . .
C6 C 0.1342(2) -0.0840(2) 0.1202(3) 0.0305(8) Uani 1 1 d . . .
C7 C 0.2139(3) -0.1139(3) 0.1152(3) 0.0385(10) Uani 1 1 d . . .
H7A H 0.2312 -0.1406 0.0712 0.046 Uiso 1 1 calc R . .
C8 C 0.0793(2) -0.1375(2) 0.0022(3) 0.0295(7) Uani 1 1 d . . .
C9 C 0.1082(3) -0.2170(2) 0.0046(3) 0.0393(9) Uani 1 1 d . . .
H9A H 0.1314 -0.2382 0.0489 0.047 Uiso 1 1 calc R . .
C10 C 0.1021(3) -0.2647(2) -0.0592(3) 0.0415(10) Uani 1 1 d . . .
H10A H 0.1211 -0.3189 -0.0580 0.050 Uiso 1 1 calc R . .
C11 C 0.0686(2) -0.2343(2) -0.1250(3) 0.0368(9) Uani 1 1 d . . .
H11A H 0.0672 -0.2665 -0.1687 0.044 Uiso 1 1 calc R . .
C12 C 0.0370(2) -0.1555(2) -0.1253(3) 0.0279(7) Uani 1 1 d . . .
C13 C -0.0620(3) -0.2361(2) -0.2474(3) 0.0339(9) Uani 1 1 d . . .
H13A H -0.0625 -0.2661 -0.2023 0.041 Uiso 1 1 calc R . .
C14 C -0.0295(2) -0.1565(2) -0.2475(3) 0.0283(8) Uani 1 1 d . . .
C15 C -0.0657(3) -0.1462(3) -0.3751(3) 0.0378(10) Uani 1 1 d . . .
H15A H -0.0688 -0.1145 -0.4191 0.045 Uiso 1 1 calc R . .
C16 C -0.0927(3) -0.2238(3) -0.3776(3) 0.0430(11) Uani 1 1 d . . .
H16A H -0.1111 -0.2464 -0.4232 0.052 Uiso 1 1 calc R . .
C17 C -0.0930(3) -0.2708(3) -0.3112(3) 0.0380(11) Uani 1 1 d . . .
C18 C -0.1291(4) -0.3563(3) -0.3119(3) 0.0484(13) Uani 1 1 d . . .
H18A H -0.1883 -0.3525 -0.3195 0.058 Uiso 1 1 calc R . .
H18B H -0.1196 -0.3820 -0.2629 0.058 Uiso 1 1 calc R . .
C19 C -0.0928(4) -0.4104(3) -0.3731(4) 0.0674(18) Uani 1 1 d . . .
H19A H -0.1177 -0.4641 -0.3709 0.101 Uiso 1 1 calc R . .
H19B H -0.0343 -0.4154 -0.3654 0.101 Uiso 1 1 calc R . .
H19C H -0.1031 -0.3861 -0.4219 0.101 Uiso 1 1 calc R . .
P1 P 0.0000 0.0000 0.42724(19) 0.0447(6) Uani 1 4 d S . .
P2 P 0.0000 0.5000 -0.13214(18) 0.0546(5) Uani 1 2 d S . .
F1 F 0.0000 0.0000 0.3346(4) 0.0571(18) Uani 1 4 d S . .
F2 F 0.0000 0.0000 0.5168(5) 0.071(2) Uani 1 4 d S . .
F3 F 0.0575(2) 0.0790(2) 0.4267(3) 0.0798(11) Uani 1 1 d . . .
F6 F -0.0430(3) 0.5861(2) -0.1327(4) 0.1138(18) Uani 1 1 d . . .
F7 F 0.0000 0.5000 -0.0484(5) 0.178(6) Uani 1 2 d S . .
F5 F 0.0846(3) 0.5422(3) -0.1342(6) 0.143(3) Uani 1 1 d . . .
F4 F 0.0000 0.5000 -0.2234(6) 0.155(4) Uani 1 2 d S . .
C3S C 0.2434(4) 0.1454(5) 0.4418(6) 0.0836(18) Uiso 1 1 d . . .
O1S O 0.2298(5) 0.1969(5) 0.4922(5) 0.144(3) Uiso 1 1 d . . .
C2S C 0.2458(7) 0.1672(7) 0.3626(8) 0.130(3) Uiso 1 1 d . . .
H2SA H 0.2330 0.2248 0.3570 0.194 Uiso 1 1 calc R . .
H2SB H 0.2059 0.1349 0.3353 0.194 Uiso 1 1 calc R . .
H2SC H 0.2999 0.1565 0.3427 0.194 Uiso 1 1 calc R . .
C1S C 0.2596(7) 0.0584(6) 0.4640(7) 0.118(3) Uiso 1 1 d . . .
H1SA H 0.2583 0.0538 0.5183 0.177 Uiso 1 1 calc R . .
H1SB H 0.3129 0.0420 0.4456 0.177 Uiso 1 1 calc R . .
H1SC H 0.2180 0.0233 0.4424 0.177 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
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'
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
N2 Ni2 N2 179.0(3) 3 4 ?
N2 Ni2 N2 89.996(2) 3 . ?
N2 Ni2 N2 89.996(2) 4 . ?
N2 Ni2 N2 89.996(2) 3 2 ?
N2 Ni2 N2 89.995(2) 4 2 ?
N2 Ni2 N2 179.0(3) . 2 ?
N2 Ni2 Ni3 89.49(13) 3 . ?
N2 Ni2 Ni3 89.49(13) 4 . ?
N2 Ni2 Ni3 89.49(13) . . ?
N2 Ni2 Ni3 89.49(13) 2 . ?
N2 Ni2 Ni1 90.51(13) 3 . ?
N2 Ni2 Ni1 90.51(13) 4 . ?
N2 Ni2 Ni1 90.51(13) . . ?
N2 Ni2 Ni1 90.51(13) 2 . ?
Ni3 Ni2 Ni1 180.0 . . ?
N3 Ni3 N3 90.000(1) 3 2 ?
N3 Ni3 N3 179.7(3) 3 4 ?
N3 Ni3 N3 89.999(1) 2 4 ?
N3 Ni3 N3 89.999(1) 3 . ?
N3 Ni3 N3 179.7(3) 2 . ?
N3 Ni3 N3 89.999(1) 4 . ?
N3 Ni3 Ni2 89.83(14) 3 . ?
N3 Ni3 Ni2 89.83(14) 2 . ?
N3 Ni3 Ni2 89.83(14) 4 . ?
N3 Ni3 Ni2 89.83(14) . . ?
N3 Ni3 Ni4 90.17(14) 3 . ?
N3 Ni3 Ni4 90.17(14) 2 . ?
N3 Ni3 Ni4 90.17(14) 4 . ?
N3 Ni3 Ni4 90.17(14) . . ?
Ni2 Ni3 Ni4 180.0 . . ?
N1 Ni1 N1 89.783(15) 3 2 ?
N1 Ni1 N1 89.783(15) 3 . ?
N1 Ni1 N1 172.9(2) 2 . ?
N1 Ni1 N1 172.9(2) 3 4 ?
N1 Ni1 N1 89.782(15) 2 4 ?
N1 Ni1 N1 89.783(15) . 4 ?
N1 Ni1 Ni2 86.47(12) 3 . ?
N1 Ni1 Ni2 86.47(12) 2 . ?
N1 Ni1 Ni2 86.47(12) . . ?
N1 Ni1 Ni2 86.47(12) 4 . ?
N4 Ni4 N4 89.993(3) 3 2 ?
N4 Ni4 N4 89.993(3) 3 . ?
N4 Ni4 N4 178.8(2) 2 . ?
N4 Ni4 N4 178.8(2) 3 4 ?
N4 Ni4 N4 89.993(3) 2 4 ?
N4 Ni4 N4 89.993(3) . 4 ?
N4 Ni4 Ni3 89.38(12) 3 . ?
N4 Ni4 Ni3 89.38(12) 2 . ?
N4 Ni4 Ni3 89.38(12) . . ?
N4 Ni4 Ni3 89.38(12) 4 . ?
N4 Ni4 Ni5 90.62(12) 3 . ?
N4 Ni4 Ni5 90.62(12) 2 . ?
N4 Ni4 Ni5 90.62(12) . . ?
N4 Ni4 Ni5 90.62(12) 4 . ?
Ni3 Ni4 Ni5 180.0 . . ?
N5 Ni5 N5 174.9(2) 2 . ?
N5 Ni5 N5 89.887(11) 2 3 ?
N5 Ni5 N5 89.887(11) . 3 ?
N5 Ni5 N5 89.887(11) 2 4 ?
N5 Ni5 N5 89.887(11) . 4 ?
N5 Ni5 N5 174.9(2) 3 4 ?
N5 Ni5 Ni4 87.46(12) 2 . ?
N5 Ni5 Ni4 87.46(12) . . ?
N5 Ni5 Ni4 87.46(12) 3 . ?
N5 Ni5 Ni4 87.46(12) 4 . ?
C5 N1 C6 119.2(4) . . ?
C5 N1 Ni1 119.9(3) . . ?
C6 N1 Ni1 120.7(3) . . ?
C6 N2 C8 124.6(3) . . ?
C6 N2 Ni2 116.6(3) . . ?
C8 N2 Ni2 118.6(3) . . ?
C8 N3 C12 121.6(3) . . ?
C8 N3 Ni3 119.0(3) . . ?
C12 N3 Ni3 119.3(3) . . ?
C14 N4 C12 124.1(3) . . ?
C14 N4 Ni4 117.2(3) . . ?
C12 N4 Ni4 118.6(3) . . ?
C15 N5 C14 119.1(4) . . ?
C15 N5 Ni5 118.4(3) . . ?
C14 N5 Ni5 122.4(3) . . ?
C1 C2 C3 110.6(5) . . ?
C7 C3 C4 118.3(4) . . ?
C7 C3 C2 119.3(5) . . ?
C4 C3 C2 122.4(5) . . ?
C5 C4 C3 119.3(5) . . ?
N1 C5 C4 122.9(5) . . ?
N1 C6 N2 115.0(3) . . ?
N1 C6 C7 119.9(4) . . ?
N2 C6 C7 124.9(4) . . ?
C6 C7 C3 120.3(5) . . ?
N3 C8 N2 114.7(3) . . ?
N3 C8 C9 119.9(4) . . ?
N2 C8 C9 125.3(4) . . ?
C10 C9 C8 118.7(4) . . ?
C9 C10 C11 121.3(3) . . ?
C10 C11 C12 119.0(4) . . ?
N3 C12 N4 115.1(3) . . ?
N3 C12 C11 119.3(4) . . ?
N4 C12 C11 125.4(4) . . ?
C17 C13 C14 121.6(4) . . ?
N4 C14 N5 115.2(3) . . ?
N4 C14 C13 126.0(4) . . ?
N5 C14 C13 118.7(4) . . ?
C16 C15 N5 123.3(4) . . ?
C15 C16 C17 119.2(4) . . ?
C13 C17 C16 117.8(4) . . ?
C13 C17 C18 122.3(4) . . ?
C16 C17 C18 119.8(4) . . ?
C17 C18 C19 112.9(5) . . ?
F2 P1 F3 90.4(2) . 4 ?
F2 P1 F3 90.4(2) . . ?
F3 P1 F3 89.998(3) 4 . ?
F2 P1 F3 90.4(2) . 3 ?
F3 P1 F3 179.3(4) 4 3 ?
F3 P1 F3 89.998(3) . 3 ?
F2 P1 F3 90.4(2) . 2 ?
F3 P1 F3 89.998(3) 4 2 ?
F3 P1 F3 179.3(4) . 2 ?
F3 P1 F3 89.997(3) 3 2 ?
F2 P1 F1 180.000(1) . . ?
F3 P1 F1 89.6(2) 4 . ?
F3 P1 F1 89.6(2) . . ?
F3 P1 F1 89.6(2) 3 . ?
F3 P1 F1 89.6(2) 2 . ?
F7 P2 F5 91.3(4) . . ?
F7 P2 F5 91.3(4) . 2_565 ?
F5 P2 F5 177.3(8) . 2_565 ?
F7 P2 F6 90.4(3) . 2_565 ?
F5 P2 F6 90.0(2) . 2_565 ?
F5 P2 F6 90.0(2) 2_565 2_565 ?
F7 P2 F6 90.4(3) . . ?
F5 P2 F6 90.0(2) . . ?
F5 P2 F6 90.0(2) 2_565 . ?
F6 P2 F6 179.3(6) 2_565 . ?
F7 P2 F4 180.000(1) . . ?
F5 P2 F4 88.7(4) . . ?
F5 P2 F4 88.7(4) 2_565 . ?
F6 P2 F4 89.6(3) 2_565 . ?
F6 P2 F4 89.6(3) . . ?
O1S C3S C2S 122.3(8) . . ?
O1S C3S C1S 118.8(10) . . ?
C2S C3S C1S 118.9(9) . . ?
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
Ni2 N2 1.876(3) 3 ?
Ni2 N2 1.876(3) 4 ?
Ni2 N2 1.876(3) . y
Ni2 N2 1.876(3) 2 ?
Ni2 Ni3 2.2328(15) . y
Ni2 Ni1 2.2889(17) . y
Ni3 N3 1.912(3) 3 ?
Ni3 N3 1.912(3) 2 ?
Ni3 N3 1.912(3) 4 ?
Ni3 N3 1.912(3) . y
Ni3 Ni4 2.2351(15) . y
Ni1 N1 1.931(4) 3 ?
Ni1 N1 1.931(4) 2 ?
Ni1 N1 1.931(4) . y
Ni1 N1 1.931(4) 4 ?
Ni4 N4 1.909(3) 3 ?
Ni4 N4 1.909(3) 2 ?
Ni4 N4 1.909(3) . y
Ni4 N4 1.909(3) 4 ?
Ni4 Ni5 2.2921(17) . y
Ni5 N5 1.907(4) 2 y
Ni5 N5 1.907(4) . y
Ni5 N5 1.907(4) 3 ?
Ni5 N5 1.907(4) 4 ?
N1 C5 1.347(6) . ?
N1 C6 1.375(5) . ?
N2 C6 1.378(5) . ?
N2 C8 1.383(5) . ?
N3 C8 1.367(6) . ?
N3 C12 1.369(5) . ?
N4 C14 1.368(5) . ?
N4 C12 1.383(5) . ?
N5 C15 1.356(6) . ?
N5 C14 1.370(6) . ?
C1 C2 1.455(9) . ?
C2 C3 1.509(6) . ?
C3 C7 1.396(7) . ?
C3 C4 1.398(7) . ?
C4 C5 1.370(7) . ?
C6 C7 1.396(6) . ?
C8 C9 1.384(5) . ?
C9 C10 1.381(7) . ?
C10 C11 1.384(7) . ?
C11 C12 1.389(5) . ?
C13 C17 1.367(6) . ?
C13 C14 1.406(5) . ?
C15 C16 1.345(7) . ?
C16 C17 1.410(7) . ?
C17 C18 1.519(6) . ?
C18 C19 1.522(8) . ?
P1 F2 1.592(10) . ?
P1 F3 1.599(3) 4 ?
P1 F3 1.599(3) . ?
P1 F3 1.599(3) 3 ?
P1 F3 1.599(3) 2 ?
P1 F1 1.647(9) . ?
P2 F7 1.489(10) . ?
P2 F5 1.547(4) . ?
P2 F5 1.547(4) 2_565 ?
P2 F6 1.574(4) 2_565 ?
P2 F6 1.574(4) . ?
P2 F4 1.623(11) . ?
C3S O1S 1.251(11) . ?
C3S C2S 1.453(17) . ?
C3S C1S 1.500(12) . ?
