#------------------------------------------------------------------------------
#$Date: 2017-03-02 16:12:34 +0100 (jue 02 de mar de 2017) $
#$Revision: 192777 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/67/7016749.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_7016749
loop_
_publ_author_name
'Glasson, Christopher R. K.'
'Meehan, George V.'
'Motti, Cherie A.'
'Clegg, Jack K.'
'Turner, Peter'
'Jensen, Paul'
'Lindoy, Leonard F.'
_publ_section_title
;
 New nickel(ii) and iron(ii) helicates and tetrahedra derived from
 expanded quaterpyridines.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10481
_journal_page_last               10490
_journal_paper_doi               10.1039/c1dt10667h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C90 H78 F24 N12 Ni2 O6 P4, 2.5(C2 H3 N)'
_chemical_formula_sum            'C95 H85.5 F24 N14.5 Ni2 O6 P4'
_chemical_formula_weight         2223.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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            2
_cell_length_a                   13.460(2)
_cell_length_b                   13.460(2)
_cell_length_c                   30.805(5)
_cell_measurement_reflns_used    8869
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.62
_cell_volume                     4833.3(13)
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_data_reduction
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_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    'SIR97 (Altomare, et. al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            62378
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.831645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2274
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.671
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.34(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5653
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0878
_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)+(0.1276P)²+16.3939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2353
_refine_ls_wR_factor_ref         0.2395
_reflns_number_gt                5090
_reflns_number_total             5653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10667h.txt
_cod_data_source_block           lflj193sad
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_symmetry_inl_tables_number' replaced with
'_symmetry_Int_Tables_number' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        4833.3(12)
_cod_original_sg_symbol_H-M      P63
_cod_original_formula_sum        'C95 H85.50 F24 N14.50 Ni2 O6 P4'
_cod_database_code               7016749
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'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 0.6506(10) 0.5942(10) 0.5666(3) 0.071(3) Uani 1 1 d . . .
H1A H 0.6394 0.6607 0.5676 0.107 Uiso 1 1 calc R . .
H1B H 0.5760 0.5238 0.5641 0.107 Uiso 1 1 calc R . .
H1C H 0.6981 0.6008 0.5414 0.107 Uiso 1 1 calc R . .
C2 C 0.7093(9) 0.5899(8) 0.6073(3) 0.062(2) Uani 1 1 d . . .
C3 C 0.6687(8) 0.4913(8) 0.6312(2) 0.052(2) Uani 1 1 d . . .
H3 H 0.6015 0.4251 0.6212 0.063 Uiso 1 1 calc R . .
C4 C 0.8110(8) 0.5751(8) 0.6839(2) 0.053(2) Uani 1 1 d . . .
C5 C 0.8600(9) 0.6789(9) 0.6605(3) 0.069(3) Uani 1 1 d . . .
H5 H 0.9279 0.7445 0.6704 0.083 Uiso 1 1 calc R . .
C6 C 0.8074(10) 0.6828(10) 0.6233(3) 0.074(3) Uani 1 1 d . . .
H6 H 0.8400 0.7528 0.6076 0.088 Uiso 1 1 calc R . .
C7 C 0.8609(8) 0.5630(8) 0.7247(2) 0.053(2) Uani 1 1 d . . .
C8 C 0.8366(7) 0.4356(7) 0.7801(2) 0.0422(16) Uani 1 1 d . . .
H8 H 0.7992 0.3595 0.7912 0.051 Uiso 1 1 calc R . .
C9 C 0.9213(7) 0.5229(7) 0.8059(2) 0.0491(18) Uani 1 1 d . . .
C10 C 0.9777(10) 0.6305(9) 0.7875(3) 0.081(4) Uani 1 1 d . . .
H10 H 1.0394 0.6917 0.8027 0.098 Uiso 1 1 calc R . .
C11 C 0.9458(9) 0.6513(8) 0.7469(3) 0.066(3) Uani 1 1 d . . .
H11 H 0.9832 0.7265 0.7350 0.079 Uiso 1 1 calc R . .
C12 C 0.9373(7) 0.4973(7) 0.8508(2) 0.0495(19) Uani 1 1 d . A .
C13 C 0.9415(8) 0.4002(9) 0.8622(3) 0.059(2) Uani 1 1 d . . .
C14 C 0.9410(8) 0.3713(10) 0.9061(2) 0.062(2) Uani 1 1 d . A .
H14 H 0.9439 0.3043 0.9135 0.074 Uiso 1 1 calc R . .
C15 C 0.9362(7) 0.4401(8) 0.9389(2) 0.0474(18) Uani 1 1 d . . .
C16 C 0.9408(8) 0.5413(8) 0.9283(3) 0.056(2) Uani 1 1 d . A .
C17 C 0.9408(9) 0.5690(7) 0.8839(2) 0.061(2) Uani 1 1 d . . .
H17 H 0.9433 0.6387 0.8766 0.074 Uiso 1 1 calc R A .
C18 C 0.9223(6) 0.3987(8) 0.9856(2) 0.0478(18) Uani 1 1 d . A .
C19 C 0.8382(7) 0.4019(7) 1.0103(2) 0.0435(17) Uani 1 1 d . . .
H19 H 0.8017 0.4410 0.9988 0.052 Uiso 1 1 calc R A .
C20 C 0.8595(7) 0.2982(8) 1.0655(2) 0.0482(18) Uani 1 1 d . . .
C21 C 0.9451(10) 0.2944(10) 1.0439(3) 0.070(3) Uani 1 1 d . A .
H21 H 0.9827 0.2577 1.0565 0.084 Uiso 1 1 calc R . .
C22 C 0.9784(9) 0.3459(10) 1.0020(3) 0.067(3) Uani 1 1 d . . .
H22 H 1.0376 0.3436 0.9861 0.080 Uiso 1 1 calc R A .
C23 C 0.8140(8) 0.2361(8) 1.1082(3) 0.056(2) Uani 1 1 d . A .
C24 C 0.6679(8) 0.1760(8) 1.1595(2) 0.057(2) Uani 1 1 d . A .
H24 H 0.6016 0.1760 1.1700 0.069 Uiso 1 1 calc R . .
C25 C 0.7095(8) 0.1154(9) 1.1830(3) 0.061(2) Uani 1 1 d . . .
C26 C 0.8059(11) 0.1240(10) 1.1687(3) 0.075(3) Uani 1 1 d . A .
H26 H 0.8413 0.0910 1.1854 0.090 Uiso 1 1 calc R . .
C27 C 0.8588(9) 0.1804(9) 1.1294(3) 0.064(2) Uani 1 1 d . . .
H27 H 0.9239 0.1788 1.1184 0.076 Uiso 1 1 calc R A .
C28 C 0.6542(10) 0.0570(10) 1.2245(3) 0.075(3) Uani 1 1 d . . .
H28A H 0.6431 -0.0208 1.2246 0.113 Uiso 1 1 calc R . .
H28B H 0.5796 0.0528 1.2274 0.113 Uiso 1 1 calc R . .
H28C H 0.7034 0.1005 1.2490 0.113 Uiso 1 1 calc R . .
N1 N 0.7179(6) 0.4818(6) 0.66817(19) 0.0472(15) Uani 1 1 d . . .
N2 N 0.8049(6) 0.4529(5) 0.74064(17) 0.0421(13) Uani 1 1 d . . .
N3 N 0.8048(5) 0.3527(6) 1.04997(18) 0.0446(14) Uani 1 1 d . A .
N4 N 0.7165(6) 0.2341(6) 1.12283(17) 0.0450(15) Uani 1 1 d . . .
O1 O 0.9522(8) 0.3431(8) 0.8296(3) 0.057(2) Uani 0.75 1 d PU A 1
O2 O 0.9645(12) 0.6099(16) 0.9606(6) 0.053(3) Uani 0.50 1 d PU A 1
C29 C 0.9517(15) 0.2303(14) 0.8373(5) 0.077(4) Uani 0.75 1 d PU A 1
H29A H 1.0199 0.2456 0.8540 0.116 Uiso 0.75 1 calc PR A 1
H29B H 0.9522 0.1959 0.8093 0.116 Uiso 0.75 1 calc PR A 1
H29C H 0.8826 0.1772 0.8535 0.116 Uiso 0.75 1 calc PR A 1
C30 C 0.936(2) 0.715(2) 0.9549(7) 0.065(4) Uani 0.50 1 d PU A 1
H30A H 0.9930 0.7743 0.9357 0.098 Uiso 0.50 1 calc PR A 1
H30B H 0.9385 0.7491 0.9834 0.098 Uiso 0.50 1 calc PR A 1
H30C H 0.8593 0.6851 0.9423 0.098 Uiso 0.50 1 calc PR A 1
O1A O 0.905(3) 0.299(3) 0.8267(10) 0.057(2) Uani 0.25 1 d PU A 2
C29A C 1.011(4) 0.287(5) 0.8407(16) 0.077(4) Uani 0.25 1 d PU A 2
H29D H 1.0761 0.3626 0.8473 0.116 Uiso 0.25 1 calc PR A 2
H29E H 1.0311 0.2519 0.8169 0.116 Uiso 0.25 1 calc PR A 2
H29F H 0.9906 0.2379 0.8665 0.116 Uiso 0.25 1 calc PR A 2
O2A O 0.9209(12) 0.6081(16) 0.9628(6) 0.053(3) Uani 0.50 1 d PU A 2
C30A C 0.9915(19) 0.7197(19) 0.9513(7) 0.065(4) Uani 0.50 1 d PU A 2
H30D H 1.0668 0.7309 0.9432 0.098 Uiso 0.50 1 calc PR A 2
H30E H 1.0002 0.7696 0.9759 0.098 Uiso 0.50 1 calc PR A 2
H30F H 0.9583 0.7388 0.9266 0.098 Uiso 0.50 1 calc PR A 2
F1 F 1.2425(7) 0.6741(7) 0.7469(3) 0.102(2) Uani 1 1 d U B 1
F2 F 1.2338(18) 0.5997(18) 0.8094(5) 0.102(2) Uani 0.50 1 d PU B 1
F2A F 1.281(3) 0.563(3) 0.8105(11) 0.102(2) Uani 0.25 1 d PU B 2
F2B F 1.200(3) 0.535(3) 0.8003(10) 0.102(2) Uani 0.25 1 d PU B 3
F3 F 1.2319(17) 0.6429(19) 0.9838(5) 0.0991(19) Uani 0.50 1 d PU C 1
F3A F 1.280(3) 0.574(3) 0.9802(10) 0.0991(19) Uani 0.25 1 d PU C 2
F3B F 1.197(3) 0.669(3) 0.9907(10) 0.0991(19) Uani 0.25 1 d PU C 3
F4 F 1.2401(7) 0.5656(7) 1.0439(2) 0.0991(19) Uani 1 1 d U C .
F5 F 0.8922(19) 0.929(2) 1.0115(8) 0.142(4) Uani 0.50 1 d PU D 1
F6 F 0.975(2) 0.878(2) 1.0569(8) 0.142(4) Uani 0.50 1 d PU D 1
F5A F 1.0000 1.0000 1.0899(9) 0.142(4) Uani 0.75 3 d SPU D 2
F6A F 0.8625(5) 0.927(4) 1.0387(19) 0.142(4) Uani 0.25 1 d PDU D 2
F5B F 1.0000 1.0000 1.0054(9) 0.142(4) Uani 0.75 3 d SPU D 3
F6B F 1.110(4) 1.037(4) 1.0682(17) 0.142(4) Uani 0.25 1 d PU D 3
F7 F 1.101(2) 1.126(2) 1.2364(9) 0.145(4) Uani 0.50 1 d PU E 1
F8 F 0.974(2) 1.079(2) 1.2868(9) 0.145(4) Uani 0.50 1 d PU E 1
F7A F 1.0000 1.0000 1.3009(9) 0.145(4) Uani 0.75 3 d SPU E 2
F8A F 1.041(4) 1.103(4) 1.2163(16) 0.145(4) Uani 0.25 1 d PU E 2
F7B F 1.0000 1.0000 1.1927(9) 0.145(4) Uani 0.75 3 d SPU F 3
F8B F 0.939(4) 1.065(4) 1.2539(19) 0.145(4) Uani 0.25 1 d PU E 3
P1 P 1.3333 0.6667 0.77668(18) 0.121(3) Uani 1 3 d SU . .
P2 P 1.3333 0.6667 1.0132(2) 0.118(3) Uani 1 3 d SU . .
P3 P 1.0000 1.0000 1.0433(2) 0.0711(12) Uani 1 3 d SD . .
P4 P 1.0000 1.0000 1.24792(18) 0.0673(12) Uani 1 3 d S . .
Ni1 Ni 0.6667 0.3333 0.70398(4) 0.0462(5) Uani 1 3 d S . .
Ni2 Ni 0.6667 0.3333 1.08657(4) 0.0460(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'
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'
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 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C6 115.1(8) . .
C3 C2 C1 121.7(9) . .
C6 C2 C1 123.3(9) . .
N1 C3 C2 124.5(9) . .
N1 C3 H3 117.7 . .
C2 C3 H3 117.7 . .
N1 C4 C5 119.7(7) . .
N1 C4 C7 118.0(7) . .
C5 C4 C7 122.2(8) . .
C4 C5 C6 118.3(10) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
C2 C6 C5 123.2(9) . .
C2 C6 H6 118.4 . .
C5 C6 H6 118.4 . .
C11 C7 N2 122.3(7) . .
C11 C7 C4 124.5(8) . .
N2 C7 C4 112.9(7) . .
N2 C8 C9 124.1(7) . .
N2 C8 H8 118.0 . .
C9 C8 H8 118.0 . .
C10 C9 C8 115.9(7) . .
C10 C9 C12 124.5(8) . .
C8 C9 C12 119.3(7) . .
C9 C10 C11 121.1(9) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C7 C11 C10 119.1(8) . .
C7 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C13 C12 C17 117.7(7) . .
C13 C12 C9 122.9(8) . .
C17 C12 C9 119.2(8) . .
O1 C13 C12 115.1(8) . .
O1 C13 C14 124.0(9) . .
C12 C13 C14 120.7(9) . .
O1 C13 O1A 21.6(11) . .
C12 C13 O1A 118.7(14) . .
C14 C13 O1A 117.5(14) . .
C15 C14 C13 120.5(9) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C16 C15 C14 119.6(7) . .
C16 C15 C18 121.7(7) . .
C14 C15 C18 118.7(8) . .
O2 C16 C15 113.7(11) . .
O2 C16 C17 126.2(12) . .
C15 C16 C17 119.0(8) . .
O2 C16 O2A 22.3(9) . .
C15 C16 O2A 119.6(10) . .
C17 C16 O2A 120.2(11) . .
C12 C17 C16 122.1(9) . .
C12 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C22 C18 C19 119.1(7) . .
C22 C18 C15 122.8(7) . .
C19 C18 C15 117.6(7) . .
N3 C19 C18 124.0(7) . .
N3 C19 H19 118.0 . .
C18 C19 H19 118.0 . .
N3 C20 C21 123.2(7) . .
N3 C20 C23 115.2(7) . .
C21 C20 C23 121.6(7) . .
C20 C21 C22 119.5(8) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C18 C22 C21 117.8(9) . .
C18 C22 H22 121.1 . .
C21 C22 H22 121.1 . .
C27 C23 N4 121.3(8) . .
C27 C23 C20 124.1(9) . .
N4 C23 C20 114.5(7) . .
N4 C24 C25 123.6(9) . .
N4 C24 H24 118.2 . .
C25 C24 H24 118.2 . .
C26 C25 C24 116.0(9) . .
C26 C25 C28 122.9(9) . .
C24 C25 C28 120.8(9) . .
C25 C26 C27 122.8(9) . .
C25 C26 H26 118.6 . .
C27 C26 H26 118.6 . .
C23 C27 C26 118.0(10) . .
C23 C27 H27 121.0 . .
C26 C27 H27 121.0 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C4 N1 C3 119.1(7) . .
C4 N1 Ni1 114.4(5) . .
C3 N1 Ni1 126.5(6) . .
C8 N2 C7 117.3(7) . .
C8 N2 Ni1 126.4(5) . .
C7 N2 Ni1 115.9(5) . .
C20 N3 C19 116.4(7) . .
C20 N3 Ni2 115.7(5) . .
C19 N3 Ni2 127.5(5) . .
C24 N4 C23 118.1(7) . .
C24 N4 Ni2 127.0(6) . .
C23 N4 Ni2 114.8(5) . .
C13 O1 C29 120.7(10) . .
C16 O2 C30 117.0(15) . .
C29A O1A C13 90(3) . .
O1A C29A H29D 109.5 . .
O1A C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
O1A C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C30A O2A C16 104.0(15) . .
O2A C30A H30D 109.5 . .
O2A C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
O2A C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
F2 P1 F2 82.5(11) 4_775 .
F2 P1 F2 82.5(11) 4_775 3_755
F2 P1 F2 82.5(11) . 3_755
F2 P1 F1 102.5(8) 4_775 .
F2 P1 F1 86.7(8) . .
F2 P1 F1 167.4(9) 3_755 .
F2 P1 F1 86.7(8) 4_775 4_775
F2 P1 F1 167.4(8) . 4_775
F2 P1 F1 102.5(8) 3_755 4_775
F1 P1 F1 89.4(4) . 4_775
F2 P1 F1 167.4(8) 4_775 3_755
F2 P1 F1 102.5(8) . 3_755
F2 P1 F1 86.7(8) 3_755 3_755
F1 P1 F1 89.4(5) . 3_755
F1 P1 F1 89.4(4) 4_775 3_755
F2 P1 F2A 36.2(12) 4_775 4_775
F2 P1 F2A 52.8(14) . 4_775
F2 P1 F2A 98.2(14) 3_755 4_775
F1 P1 F2A 80.2(13) . 4_775
F1 P1 F2A 114.7(15) 4_775 4_775
F1 P1 F2A 153.4(15) 3_755 4_775
F2 P1 F2A 98.2(14) 4_775 .
F2 P1 F2A 36.2(12) . .
F2 P1 F2A 52.8(13) 3_755 .
F1 P1 F2A 114.7(15) . .
F1 P1 F2A 153.4(15) 4_775 .
F1 P1 F2A 80.2(13) 3_755 .
F2A P1 F2A 82(2) 4_775 .
F2 P1 F2A 52.8(14) 4_775 3_755
F2 P1 F2A 98.2(14) . 3_755
F2 P1 F2A 36.2(12) 3_755 3_755
F1 P1 F2A 153.4(15) . 3_755
F1 P1 F2A 80.2(14) 4_775 3_755
F1 P1 F2A 114.7(15) 3_755 3_755
F2A P1 F2A 82(2) 4_775 3_755
F2A P1 F2A 82(2) . 3_755
F2 P1 F2B 23.7(11) 4_775 4_775
F2 P1 F2B 84.4(14) . 4_775
F2 P1 F2B 106.2(14) 3_755 4_775
F1 P1 F2B 79.0(11) . 4_775
F1 P1 F2B 83.1(12) 4_775 4_775
F1 P1 F2B 166.2(11) 3_755 4_775
F2A P1 F2B 31.6(16) 4_775 4_775
F2A P1 F2B 111.3(17) . 4_775
F2A P1 F2B 75.5(17) 3_755 4_775
F2 P1 F2B 106.2(14) 4_775 .
F2 P1 F2B 23.7(11) . .
F2 P1 F2B 84.4(14) 3_755 .
F1 P1 F2B 83.1(12) . .
F1 P1 F2B 166.2(11) 4_775 .
F1 P1 F2B 79.0(11) 3_755 .
F2A P1 F2B 75.5(17) 4_775 .
F2A P1 F2B 31.6(16) . .
F2A P1 F2B 111.3(17) 3_755 .
F2B P1 F2B 106.6(11) 4_775 .
F2 P1 F2B 84.4(14) 4_775 3_755
F2 P1 F2B 106.2(14) . 3_755
F2 P1 F2B 23.7(11) 3_755 3_755
F1 P1 F2B 166.2(11) . 3_755
F1 P1 F2B 79.0(11) 4_775 3_755
F1 P1 F2B 83.1(11) 3_755 3_755
F2A P1 F2B 111.3(17) 4_775 3_755
F2A P1 F2B 75.5(17) . 3_755
F2A P1 F2B 31.6(16) 3_755 3_755
F2B P1 F2B 106.6(12) 4_775 3_755
F2B P1 F2B 106.6(11) . 3_755
F3A P2 F3A 78(2) 4_775 3_755
F3A P2 F3A 78(2) 4_775 .
F3A P2 F3A 78(2) 3_755 .
F3A P2 F3 36.8(14) 4_775 .
F3A P2 F3 99.7(14) 3_755 .
F3A P2 F3 54.3(15) . .
F3A P2 F3 54.3(15) 4_775 4_775
F3A P2 F3 36.8(13) 3_755 4_775
F3A P2 F3 99.7(15) . 4_775
F3 P2 F3 88.5(10) . 4_775
F3A P2 F3 99.7(14) 4_775 3_755
F3A P2 F3 54.3(15) 3_755 3_755
F3A P2 F3 36.8(13) . 3_755
F3 P2 F3 88.5(10) . 3_755
F3 P2 F3 88.5(10) 4_775 3_755
F3A P2 F4 81.4(13) 4_775 4_775
F3A P2 F4 119.4(16) 3_755 4_775
F3A P2 F4 149.5(16) . 4_775
F3 P2 F4 96.4(8) . 4_775
F3 P2 F4 86.3(8) 4_775 4_775
F3 P2 F4 172.8(9) 3_755 4_775
F3A P2 F4 119.4(17) 4_775 .
F3A P2 F4 149.5(16) 3_755 .
F3A P2 F4 81.4(13) . .
F3 P2 F4 86.3(8) . .
F3 P2 F4 172.8(9) 4_775 .
F3 P2 F4 96.4(8) 3_755 .
F4 P2 F4 89.2(4) 4_775 .
F3A P2 F4 149.5(17) 4_775 3_755
F3A P2 F4 81.4(13) 3_755 3_755
F3A P2 F4 119.4(16) . 3_755
F3 P2 F4 172.8(9) . 3_755
F3 P2 F4 96.4(8) 4_775 3_755
F3 P2 F4 86.3(8) 3_755 3_755
F4 P2 F4 89.2(4) 4_775 3_755
F4 P2 F4 89.2(4) . 3_755
F3A P2 F3B 36.3(19) 4_775 .
F3A P2 F3B 111.9(17) 3_755 .
F3A P2 F3B 73(2) . .
F3 P2 F3B 19.7(12) . .
F3 P2 F3B 90.3(14) 4_775 .
F3 P2 F3B 108.2(14) 3_755 .
F4 P2 F3B 76.9(11) 4_775 .
F4 P2 F3B 83.2(11) . .
F4 P2 F3B 164.2(11) 3_755 .
F3A P2 F3B 73(2) 4_775 4_775
F3A P2 F3B 36.3(19) 3_755 4_775
F3A P2 F3B 111.9(17) . 4_775
F3 P2 F3B 108.2(14) . 4_775
F3 P2 F3B 19.7(12) 4_775 4_775
F3 P2 F3B 90.3(14) 3_755 4_775
F4 P2 F3B 83.2(11) 4_775 4_775
F4 P2 F3B 164.2(11) . 4_775
F4 P2 F3B 76.9(11) 3_755 4_775
F3B P2 F3B 108.4(11) . 4_775
F3A P2 F3B 111.9(17) 4_775 3_755
F3A P2 F3B 73(2) 3_755 3_755
F3A P2 F3B 36.3(18) . 3_755
F3 P2 F3B 90.3(14) . 3_755
F3 P2 F3B 108.2(14) 4_775 3_755
F3 P2 F3B 19.7(12) 3_755 3_755
F4 P2 F3B 164.2(11) 4_775 3_755
F4 P2 F3B 76.9(11) . 3_755
F4 P2 F3B 83.2(11) 3_755 3_755
F3B P2 F3B 108.4(11) . 3_755
F3B P2 F3B 108.4(11) 4_775 3_755
F5B P3 F5A 180.00(2) . .
F5B P3 F6B 120(2) . .
F5A P3 F6B 60(2) . .
F5B P3 F6B 120(2) . 3_765
F5A P3 F6B 60(2) . 3_765
F6B P3 F6B 97(3) . 3_765
F5B P3 F6B 120(2) . 4_675
F5A P3 F6B 60(2) . 4_675
F6B P3 F6B 97(3) . 4_675
F6B P3 F6B 97(3) 3_765 4_675
F5B P3 F6 105.6(11) . 3_765
F5A P3 F6 74.4(10) . 3_765
F6B P3 F6 31.0(18) . 3_765
F6B P3 F6 82(2) 3_765 3_765
F6B P3 F6 126(2) 4_675 3_765
F5B P3 F6 105.6(10) . .
F5A P3 F6 74.4(10) . .
F6B P3 F6 82(2) . .
F6B P3 F6 126(2) 3_765 .
F6B P3 F6 31.0(18) 4_675 .
F6 P3 F6 113.0(9) 3_765 .
F5B P3 F6 105.6(10) . 4_675
F5A P3 F6 74.4(10) . 4_675
F6B P3 F6 126(2) . 4_675
F6B P3 F6 31.0(18) 3_765 4_675
F6B P3 F6 82(2) 4_675 4_675
F6 P3 F6 113.0(9) 3_765 4_675
F6 P3 F6 113.0(9) . 4_675
F5B P3 F6A 85(2) . 4_675
F5A P3 F6A 95(2) . 4_675
F6B P3 F6A 78(3) . 4_675
F6B P3 F6A 57(2) 3_765 4_675
F6B P3 F6A 152(3) 4_675 4_675
F6 P3 F6A 47(2) 3_765 4_675
F6 P3 F6A 160(2) . 4_675
F6 P3 F6A 78.7(17) 4_675 4_675
F5B P3 F6A 85(2) . .
F5A P3 F6A 95(2) . .
F6B P3 F6A 152(3) . .
F6B P3 F6A 78(3) 3_765 .
F6B P3 F6A 57(2) 4_675 .
F6 P3 F6A 160(2) 3_765 .
F6 P3 F6A 78.7(17) . .
F6 P3 F6A 47(2) 4_675 .
F6A P3 F6A 119.2(7) 4_675 .
F5B P3 F6A 85(2) . 3_765
F5A P3 F6A 95(2) . 3_765
F6B P3 F6A 57(2) . 3_765
F6B P3 F6A 152(3) 3_765 3_765
F6B P3 F6A 78(3) 4_675 3_765
F6 P3 F6A 78.7(17) 3_765 3_765
F6 P3 F6A 47(2) . 3_765
F6 P3 F6A 160(2) 4_675 3_765
F6A P3 F6A 119.2(7) 4_675 3_765
F6A P3 F6A 119.2(6) . 3_765
F5B P3 F5 52.5(9) . .
F5A P3 F5 127.5(10) . .
F6B P3 F5 161(2) . .
F6B P3 F5 102(2) 3_765 .
F6B P3 F5 77(2) 4_675 .
F6 P3 F5 156.8(15) 3_765 .
F6 P3 F5 83.5(13) . .
F6 P3 F5 71.7(15) 4_675 .
F6A P3 F5 116(3) 4_675 .
F6A P3 F5 33(2) . .
F6A P3 F5 104(2) 3_765 .
F8B P4 F8B 118.5(11) 4_675 .
F8B P4 F8B 118.5(10) 4_675 3_765
F8B P4 F8B 118.5(11) . 3_765
F8B P4 F8A 148(3) 4_675 3_765
F8B P4 F8A 78(3) . 3_765
F8B P4 F8A 67(2) 3_765 3_765
F8B P4 F8A 67(2) 4_675 4_675
F8B P4 F8A 148(3) . 4_675
F8B P4 F8A 78(3) 3_765 4_675
F8A P4 F8A 85(3) 3_765 4_675
F8B P4 F8A 78(3) 4_675 .
F8B P4 F8A 67(2) . .
F8B P4 F8A 148(3) 3_765 .
F8A P4 F8A 85(3) 3_765 .
F8A P4 F8A 85(3) 4_675 .
F8B P4 F7 161(2) 4_675 3_765
F8B P4 F7 46(2) . 3_765
F8B P4 F7 80.0(19) 3_765 3_765
F8A P4 F7 34.6(18) 3_765 3_765
F8A P4 F7 119(2) 4_675 3_765
F8A P4 F7 85(2) . 3_765
F8B P4 F7 46(2) 4_675 .
F8B P4 F7 80.0(19) . .
F8B P4 F7 161(2) 3_765 .
F8A P4 F7 119(2) 3_765 .
F8A P4 F7 85(2) 4_675 .
F8A P4 F7 34.6(19) . .
F7 P4 F7 115.2(7) 3_765 .
F8B P4 F7 80.0(19) 4_675 4_675
F8B P4 F7 161(2) . 4_675
F8B P4 F7 46(2) 3_765 4_675
F8A P4 F7 85(2) 3_765 4_675
F8A P4 F7 34.6(18) 4_675 4_675
F8A P4 F7 119(2) . 4_675
F7 P4 F7 115.2(7) 3_765 4_675
F7 P4 F7 115.2(7) . 4_675
F8B P4 F7A 83(2) 4_675 .
F8B P4 F7A 83(2) . .
F8B P4 F7A 83(2) 3_765 .
F8A P4 F7A 128.9(19) 3_765 .
F8A P4 F7A 128.9(19) 4_675 .
F8A P4 F7A 128.9(19) . .
F7 P4 F7A 102.8(10) 3_765 .
F7 P4 F7A 102.8(10) . .
F7 P4 F7A 102.8(10) 4_675 .
F8B P4 F8 96(2) 4_675 .
F8B P4 F8 39(2) . .
F8B P4 F8 115(3) 3_765 .
F8A P4 F8 111(2) 3_765 .
F8A P4 F8 162(2) 4_675 .
F8A P4 F8 88.9(19) . .
F7 P4 F8 76.6(14) 3_765 .
F7 P4 F8 80.1(12) . .
F7 P4 F8 149.3(14) 4_675 .
F7A P4 F8 46.6(9) . .
F8B P4 F8 39(2) 4_675 4_675
F8B P4 F8 115(3) . 4_675
F8B P4 F8 96(2) 3_765 4_675
F8A P4 F8 162.4(19) 3_765 4_675
F8A P4 F8 88.9(19) 4_675 4_675
F8A P4 F8 111(2) . 4_675
F7 P4 F8 149.3(14) 3_765 4_675
F7 P4 F8 76.6(14) . 4_675
F7 P4 F8 80.1(12) 4_675 4_675
F7A P4 F8 46.6(9) . 4_675
F8 P4 F8 78.0(13) . 4_675
N1 Ni1 N1 94.4(2) 4_665 3_655
N1 Ni1 N1 94.4(2) 4_665 .
N1 Ni1 N1 94.4(2) 3_655 .
N1 Ni1 N2 78.8(2) 4_665 4_665
N1 Ni1 N2 94.4(3) 3_655 4_665
N1 Ni1 N2 169.3(3) . 4_665
N1 Ni1 N2 94.4(3) 4_665 .
N1 Ni1 N2 169.3(3) 3_655 .
N1 Ni1 N2 78.8(2) . .
N2 Ni1 N2 93.4(2) 4_665 .
N1 Ni1 N2 169.3(3) 4_665 3_655
N1 Ni1 N2 78.8(2) 3_655 3_655
N1 Ni1 N2 94.4(3) . 3_655
N2 Ni1 N2 93.4(2) 4_665 3_655
N2 Ni1 N2 93.4(2) . 3_655
N3 Ni2 N3 93.3(2) . 4_665
N3 Ni2 N3 93.3(2) . 3_655
N3 Ni2 N3 93.3(2) 4_665 3_655
N3 Ni2 N4 79.5(2) . .
N3 Ni2 N4 93.9(3) 4_665 .
N3 Ni2 N4 170.1(3) 3_655 .
N3 Ni2 N4 93.9(3) . 3_655
N3 Ni2 N4 170.1(3) 4_665 3_655
N3 Ni2 N4 79.5(2) 3_655 3_655
N4 Ni2 N4 94.2(2) . 3_655
N3 Ni2 N4 170.1(3) . 4_665
N3 Ni2 N4 79.5(2) 4_665 4_665
N3 Ni2 N4 93.9(3) 3_655 4_665
N4 Ni2 N4 94.2(2) . 4_665
N4 Ni2 N4 94.2(2) 3_655 4_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.499(12) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.370(12) .
C2 C6 1.378(15) .
C3 N1 1.355(9) .
C3 H3 0.9500 .
C4 N1 1.345(12) .
C4 C5 1.410(12) .
C4 C7 1.472(11) .
C5 C6 1.362(15) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C11 1.352(13) .
C7 N2 1.374(11) .
C8 N2 1.348(9) .
C8 C9 1.404(11) .
C8 H8 0.9500 .
C9 C10 1.378(13) .
C9 C12 1.467(10) .
C10 C11 1.395(14) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.381(13) .
C12 C17 1.390(12) .
C13 O1 1.317(14) .
C13 C14 1.407(12) .
C13 O1A 1.62(3) .
C14 C15 1.392(12) .
C14 H14 0.9500 .
C15 C16 1.371(13) .
C15 C18 1.520(10) .
C16 O2 1.28(2) .
C16 C17 1.417(11) .
C16 O2A 1.50(2) .
C17 H17 0.9500 .
C18 C22 1.366(13) .
C18 C19 1.383(11) .
C19 N3 1.354(9) .
C19 H19 0.9500 .
C20 N3 1.361(10) .
C20 C21 1.354(13) .
C20 C23 1.512(11) .
C21 C22 1.427(13) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C27 1.343(13) .
C23 N4 1.376(12) .
C24 N4 1.342(10) .
C24 C25 1.401(13) .
C24 H24 0.9500 .
C25 C26 1.320(15) .
C25 C28 1.492(12) .
C26 C27 1.417(15) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
N1 Ni1 2.076(7) .
N2 Ni1 2.081(6) .
N3 Ni2 2.076(6) .
N4 Ni2 2.093(6) .
O1 C29 1.535(19) .
O2 C30 1.66(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O1A C29A 1.58(6) .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
O2A C30A 1.36(3) .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
F1 P1 1.571(9) .
F2 P1 1.553(18) .
F2A P1 1.60(4) .
F2B P1 1.93(4) .
F3 P2 1.534(18) .
F3A P2 1.49(3) .
F3B P2 1.98(4) .
F4 P2 1.616(9) .
F5 P3 1.61(2) .
F6 P3 1.56(2) .
F5A P3 1.44(3) .
F6A P3 1.6098(11) .
F5B P3 1.17(3) .
F6B P3 1.52(4) .
F7 P4 1.60(2) .
F8 P4 1.75(2) .
F7A P4 1.63(3) .
F8A P4 1.55(5) .
F7B P4 1.70(3) .
F8B P4 1.47(5) .
P1 F2 1.553(18) 4_775
P1 F2 1.553(18) 3_755
P1 F1 1.571(9) 4_775
P1 F1 1.571(9) 3_755
P1 F2A 1.60(4) 4_775
P1 F2A 1.60(4) 3_755
P1 F2B 1.93(4) 4_775
P1 F2B 1.93(4) 3_755
P2 F3A 1.49(3) 4_775
P2 F3A 1.49(3) 3_755
P2 F3 1.534(18) 4_775
P2 F3 1.534(18) 3_755
P2 F4 1.616(9) 4_775
P2 F4 1.616(9) 3_755
P2 F3B 1.98(4) 4_775
P2 F3B 1.98(4) 3_755
P3 F6B 1.52(4) 3_765
P3 F6B 1.52(4) 4_675
P3 F6 1.56(2) 3_765
P3 F6 1.56(2) 4_675
P3 F6A 1.6098(16) 4_675
P3 F6A 1.6098(11) 3_765
P4 F8B 1.47(5) 4_675
P4 F8B 1.47(5) 3_765
P4 F8A 1.55(5) 3_765
P4 F8A 1.55(5) 4_675
P4 F7 1.60(2) 3_765
P4 F7 1.60(2) 4_675
P4 F8 1.75(3) 4_675
Ni1 N1 2.076(7) 4_665
Ni1 N1 2.076(7) 3_655
Ni1 N2 2.081(6) 4_665
Ni1 N2 2.081(6) 3_655
Ni2 N3 2.076(6) 4_665
Ni2 N3 2.076(6) 3_655
Ni2 N4 2.093(7) 3_655
Ni2 N4 2.093(6) 4_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_4
C6 C2 C3 N1 0.4(14) .
C1 C2 C3 N1 179.8(9) .
N1 C4 C5 C6 3.1(16) .
C7 C4 C5 C6 -179.3(10) .
C3 C2 C6 C5 -1.2(17) .
C1 C2 C6 C5 179.4(12) .
C4 C5 C6 C2 -0.5(19) .
N1 C4 C7 C11 -172.1(9) .
C5 C4 C7 C11 10.2(15) .
N1 C4 C7 N2 2.1(11) .
C5 C4 C7 N2 -175.6(9) .
N2 C8 C9 C10 -3.6(13) .
N2 C8 C9 C12 171.3(8) .
C8 C9 C10 C11 4.3(16) .
C12 C9 C10 C11 -170.3(10) .
N2 C7 C11 C10 -0.3(16) .
C4 C7 C11 C10 173.4(10) .
C9 C10 C11 C7 -2.5(18) .
C10 C9 C12 C13 -140.1(11) .
C8 C9 C12 C13 45.5(12) .
C10 C9 C12 C17 44.4(14) .
C8 C9 C12 C17 -130.0(9) .
C17 C12 C13 O1 -172.0(9) .
C9 C12 C13 O1 12.5(13) .
C17 C12 C13 C14 4.5(14) .
C9 C12 C13 C14 -171.1(9) .
C17 C12 C13 O1A 164.1(14) .
C9 C12 C13 O1A -11.4(17) .
O1 C13 C14 C15 176.1(10) .
C12 C13 C14 C15 0.0(15) .
O1A C13 C14 C15 -159.9(15) .
C13 C14 C15 C16 -5.0(14) .
C13 C14 C15 C18 173.2(8) .
C14 C15 C16 O2 -163.5(10) .
C18 C15 C16 O2 18.4(14) .
C14 C15 C16 C17 5.2(14) .
C18 C15 C16 C17 -173.0(8) .
C14 C15 C16 O2A 172.4(10) .
C18 C15 C16 O2A -5.7(14) .
C13 C12 C17 C16 -4.2(14) .
C9 C12 C17 C16 171.5(9) .
O2 C16 C17 C12 166.5(12) .
C15 C16 C17 C12 -0.6(15) .
O2A C16 C17 C12 -167.7(10) .
C16 C15 C18 C22 -141.2(10) .
C14 C15 C18 C22 40.7(13) .
C16 C15 C18 C19 47.3(12) .
C14 C15 C18 C19 -130.8(9) .
C22 C18 C19 N3 -1.9(13) .
C15 C18 C19 N3 169.9(8) .
N3 C20 C21 C22 -2.3(16) .
C23 C20 C21 C22 174.6(9) .
C19 C18 C22 C21 1.3(14) .
C15 C18 C22 C21 -170.1(9) .
C20 C21 C22 C18 0.7(16) .
N3 C20 C23 C27 -177.8(9) .
C21 C20 C23 C27 5.0(14) .
N3 C20 C23 N4 6.2(10) .
C21 C20 C23 N4 -170.9(9) .
N4 C24 C25 C26 4.2(15) .
N4 C24 C25 C28 177.3(9) .
C24 C25 C26 C27 -6.6(17) .
C28 C25 C26 C27 -179.5(11) .
N4 C23 C27 C26 -3.1(14) .
C20 C23 C27 C26 -178.8(9) .
C25 C26 C27 C23 6.3(18) .
C5 C4 N1 C3 -3.9(12) .
C7 C4 N1 C3 178.4(7) .
C5 C4 N1 Ni1 174.7(8) .
C7 C4 N1 Ni1 -3.1(10) .
C2 C3 N1 C4 2.1(12) .
C2 C3 N1 Ni1 -176.2(7) .
C9 C8 N2 C7 1.0(11) .
C9 C8 N2 Ni1 -171.5(6) .
C11 C7 N2 C8 1.0(13) .
C4 C7 N2 C8 -173.3(7) .
C11 C7 N2 Ni1 174.3(8) .
C4 C7 N2 Ni1 0.0(9) .
C21 C20 N3 C19 1.7(13) .
C23 C20 N3 C19 -175.4(7) .
C21 C20 N3 Ni2 174.6(8) .
C23 C20 N3 Ni2 -2.5(9) .
C18 C19 N3 C20 0.5(11) .
C18 C19 N3 Ni2 -171.5(6) .
C25 C24 N4 C23 -1.4(13) .
C25 C24 N4 Ni2 -177.1(7) .
C27 C23 N4 C24 0.9(12) .
C20 C23 N4 C24 177.0(7) .
C27 C23 N4 Ni2 177.1(7) .
C20 C23 N4 Ni2 -6.9(9) .
C12 C13 O1 C29 -176.8(11) .
C14 C13 O1 C29 6.9(16) .
O1A C13 O1 C29 -72(4) .
C15 C16 O2 C30 -162.9(13) .
C17 C16 O2 C30 29(2) .
O2A C16 O2 C30 -52(3) .
O1 C13 O1A C29A 51(4) .
C12 C13 O1A C29A 137(2) .
C14 C13 O1A C29A -63(2) .
O2 C16 O2A C30A 65(4) .
C15 C16 O2A C30A 145.8(14) .
C17 C16 O2A C30A -47.2(17) .
C4 N1 Ni1 N1 -91.4(7) 4_665
C3 N1 Ni1 N1 87.0(5) 4_665
C4 N1 Ni1 N1 173.9(6) 3_655
C3 N1 Ni1 N1 -7.7(7) 3_655
C4 N1 Ni1 N2 -41.3(17) 4_665
C3 N1 Ni1 N2 137.1(12) 4_665
C4 N1 Ni1 N2 2.3(6) .
C3 N1 Ni1 N2 -179.3(7) .
C4 N1 Ni1 N2 94.8(6) 3_655
C3 N1 Ni1 N2 -86.8(7) 3_655
C8 N2 Ni1 N1 -95.0(6) 4_665
C7 N2 Ni1 N1 92.4(6) 4_665
C8 N2 Ni1 N1 120.2(14) 3_655
C7 N2 Ni1 N1 -52.4(16) 3_655
C8 N2 Ni1 N1 171.4(7) .
C7 N2 Ni1 N1 -1.2(6) .
C8 N2 Ni1 N2 -16.0(6) 4_665
C7 N2 Ni1 N2 171.4(6) 4_665
C8 N2 Ni1 N2 77.6(5) 3_655
C7 N2 Ni1 N2 -95.0(7) 3_655
C20 N3 Ni2 N3 -94.2(7) 4_665
C19 N3 Ni2 N3 77.8(5) 4_665
C20 N3 Ni2 N3 172.3(6) 3_655
C19 N3 Ni2 N3 -15.7(6) 3_655
C20 N3 Ni2 N4 -0.9(6) .
C19 N3 Ni2 N4 171.1(7) .
C20 N3 Ni2 N4 92.7(6) 3_655
C19 N3 Ni2 N4 -95.4(7) 3_655
C20 N3 Ni2 N4 -51.4(16) 4_665
C19 N3 Ni2 N4 120.5(14) 4_665
C24 N4 Ni2 N3 -179.9(7) .
C23 N4 Ni2 N3 4.4(5) .
C24 N4 Ni2 N3 -87.2(7) 4_665
C23 N4 Ni2 N3 97.0(6) 4_665
C24 N4 Ni2 N3 136.5(13) 3_655
C23 N4 Ni2 N3 -39.2(17) 3_655
C24 N4 Ni2 N4 87.0(6) 3_655
C23 N4 Ni2 N4 -88.8(7) 3_655
C24 N4 Ni2 N4 -7.5(7) 4_665
C23 N4 Ni2 N4 176.7(6) 4_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 0.399 54 30 ' '
2 0.000 1.000 0.899 54 30 ' '
3 0.333 0.667 0.896 70 23 ' '
4 0.333 0.667 0.395 36 6 ' '
5 0.667 0.333 0.396 70 23 ' '
6 0.667 0.333 0.895 36 6 ' '
