#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506989.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_4506989
loop_
_publ_author_name
'Stevenson, Kristina A.'
'Melan, Caroline F. C.'
'Fleischel, Olivier'
'Wang, Ruiyao'
'Petitjean, Anne'
_publ_section_title
;
 Solid-State Self-Assembly of Triazolylpyridine-Based Helicates and
 Mesocate: Control of the Metal--Metal Distances
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5169
_journal_paper_doi               10.1021/cg301197w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C61 H67 B4 F16 N28 Ni2 O1.5'
_chemical_formula_weight         1681.09
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.952(2)
_cell_angle_beta                 101.607(2)
_cell_angle_gamma                103.647(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0334(6)
_cell_length_b                   18.0136(7)
_cell_length_c                   18.0881(7)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.31
_cell_volume                     3973.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34556
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.9193
_exptl_absorpt_correction_T_min  0.8475
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
Difference electron density maps revealed the presence of disordered 
lattice solvate molecules and disordered BF4- anion, 
which were ultimately modeled through the
use of the SQUEEZE subroutine of the PLATON software suite. PLATON 
Reference: P. v.d. Sluis & A.L. Spek. Acta Cryst. (1990), A46, 194. 
Two accessible voids per lattice were found, comprising a 
total volume of 590 A3 and contributing a total of 126 electrons. 
The voids were assigned to disordered 2BF4- and 2MeCN, which 
contribute 2 x 42 + 2 x 22 = 128 electrons, and ocuppy about 320 A3 in space. 
The larger volume of the void may be a result of the disorder. The
contributions have been included in all derived crystal quantities.
;
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         15372
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0504
_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)+(0.0981P)²+1.0288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                12338
_reflns_number_total             15372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301197w_si_007.cif
_cod_data_source_block           ap29b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C61 H67 B4 F16 N28 Ni2 O1.50'
_cod_database_code               4506989
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.23417(3) 0.879427(19) 1.14374(2) 0.02794(10) Uani 1 1 d .
Ni2 Ni -0.01185(2) 0.349872(18) 0.644040(19) 0.02515(10) Uani 1 1 d .
N1 N 0.14534(17) 0.90958(13) 1.22338(13) 0.0305(5) Uani 1 1 d .
N2 N 0.08890(17) 0.83409(14) 1.06109(13) 0.0316(5) Uani 1 1 d .
N3 N 0.05085(18) 0.79484(14) 0.98075(13) 0.0332(5) Uani 1 1 d .
N4 N -0.05196(17) 0.77789(13) 0.96395(13) 0.0307(5) Uani 1 1 d .
N5 N -0.17233(17) 0.51532(13) 0.71523(13) 0.0301(5) Uani 1 1 d .
N6 N -0.08170(17) 0.50558(13) 0.70914(14) 0.0308(5) Uani 1 1 d .
N7 N -0.09990(17) 0.42473(13) 0.67634(13) 0.0286(5) Uani 1 1 d .
N8 N -0.15799(17) 0.26061(13) 0.60825(13) 0.0276(5) Uani 1 1 d .
N9 N 0.26908(17) 0.99506(14) 1.13117(14) 0.0324(5) Uani 1 1 d .
N10 N 0.30593(17) 0.85591(13) 1.05480(13) 0.0319(5) Uani 1 1 d .
N11 N 0.33033(18) 0.79176(14) 1.01326(14) 0.0347(5) Uani 1 1 d .
N12 N 0.37309(18) 0.81393(14) 0.96048(14) 0.0364(5) Uani 1 1 d .
N13 N 0.25826(17) 0.54822(13) 0.71903(14) 0.0330(5) Uani 1 1 d .
N14 N 0.19443(18) 0.49652(14) 0.74057(14) 0.0341(5) Uani 1 1 d .
N15 N 0.11996(17) 0.44583(13) 0.67219(13) 0.0290(5) Uani 1 1 d .
N16 N -0.02496(17) 0.35844(13) 0.52919(13) 0.0284(5) Uani 1 1 d .
N17 N 0.37431(17) 0.91317(13) 1.23583(13) 0.0304(5) Uani 1 1 d .
N18 N 0.22787(17) 0.76492(13) 1.14984(13) 0.0292(5) Uani 1 1 d .
N19 N 0.16438(17) 0.68775(13) 1.11016(13) 0.0309(5) Uani 1 1 d .
N20 N 0.21574(17) 0.64024(13) 1.13207(13) 0.0306(5) Uani 1 1 d .
N21 N 0.09431(17) 0.37513(13) 0.88553(13) 0.0295(5) Uani 1 1 d .
N22 N 0.02788(17) 0.38955(13) 0.83130(13) 0.0292(5) Uani 1 1 d .
N23 N 0.03510(17) 0.34816(12) 0.75882(13) 0.0271(4) Uani 1 1 d .
N24 N 0.07251(17) 0.26553(13) 0.62176(13) 0.0285(5) Uani 1 1 d .
C1 C 0.1812(2) 0.94941(17) 1.30648(17) 0.0349(6) Uani 1 1 d .
H1A H 0.2531 0.9666 1.3332 0.042 Uiso 1 1 calc R
C2 C 0.1167(2) 0.96614(18) 1.35425(18) 0.0388(7) Uani 1 1 d .
H2A H 0.1439 0.9942 1.4128 0.047 Uiso 1 1 calc R
C3 C 0.0135(3) 0.94143(19) 1.31558(19) 0.0429(7) Uani 1 1 d .
H3A H -0.0319 0.9518 1.3474 0.052 Uiso 1 1 calc R
C4 C -0.0256(2) 0.90120(19) 1.23004(19) 0.0401(7) Uani 1 1 d .
H4A H -0.0972 0.8848 1.2025 0.048 Uiso 1 1 calc R
C5 C 0.0428(2) 0.88568(16) 1.18594(16) 0.0302(6) Uani 1 1 d .
C6 C 0.0123(2) 0.84274(16) 1.09596(16) 0.0302(6) Uani 1 1 d .
C7 C -0.0790(2) 0.80617(16) 1.03263(17) 0.0326(6) Uani 1 1 d .
H7A H -0.1464 0.8019 1.0366 0.039 Uiso 1 1 calc R
C8 C -0.1171(2) 0.73325(16) 0.87713(16) 0.0327(6) Uani 1 1 d .
H8A H -0.0967 0.7665 0.8457 0.039 Uiso 1 1 calc R
H8B H -0.1900 0.7268 0.8741 0.039 Uiso 1 1 calc R
C9 C -0.1067(2) 0.64812(17) 0.83856(16) 0.0344(6) Uani 1 1 d .
H9A H -0.1239 0.6158 0.8715 0.041 Uiso 1 1 calc R
H9B H -0.0344 0.6547 0.8392 0.041 Uiso 1 1 calc R
C10 C -0.1776(2) 0.60061(16) 0.75024(16) 0.0343(6) Uani 1 1 d .
H10A H -0.2493 0.5975 0.7491 0.041 Uiso 1 1 calc R
H10B H -0.1572 0.6308 0.7163 0.041 Uiso 1 1 calc R
C11 C -0.2476(2) 0.44175(17) 0.68692(16) 0.0337(6) Uani 1 1 d .
H11A H -0.3176 0.4324 0.6852 0.040 Uiso 1 1 calc R
C12 C -0.2009(2) 0.38288(16) 0.66094(16) 0.0290(5) Uani 1 1 d .
C13 C -0.2345(2) 0.29153(16) 0.62304(15) 0.0284(5) Uani 1 1 d .
C14 C -0.3345(2) 0.23976(18) 0.60251(18) 0.0388(6) Uani 1 1 d .
H14A H -0.3870 0.2629 0.6135 0.047 Uiso 1 1 calc R
C15 C -0.3572(2) 0.15405(18) 0.56583(19) 0.0411(7) Uani 1 1 d .
H15A H -0.4254 0.1175 0.5515 0.049 Uiso 1 1 calc R
C16 C -0.2798(2) 0.12231(17) 0.55027(17) 0.0359(6) Uani 1 1 d .
H16A H -0.2936 0.0636 0.5245 0.043 Uiso 1 1 calc R
C17 C -0.1813(2) 0.17763(16) 0.57302(17) 0.0323(6) Uani 1 1 d .
H17A H -0.1277 0.1555 0.5631 0.039 Uiso 1 1 calc R
C18 C 0.2511(2) 1.06355(17) 1.17406(18) 0.0373(6) Uani 1 1 d .
H18A H 0.2204 1.0631 1.2163 0.045 Uiso 1 1 calc R
C19 C 0.2750(2) 1.13578(19) 1.1600(2) 0.0442(7) Uani 1 1 d .
H19A H 0.2624 1.1842 1.1927 0.053 Uiso 1 1 calc R
C20 C 0.3174(3) 1.13571(19) 1.0975(2) 0.0480(8) Uani 1 1 d .
H20A H 0.3332 1.1839 1.0857 0.058 Uiso 1 1 calc R
C21 C 0.3365(2) 1.06531(19) 1.0524(2) 0.0435(7) Uani 1 1 d .
H21A H 0.3658 1.0642 1.0092 0.052 Uiso 1 1 calc R
C22 C 0.3123(2) 0.99559(17) 1.07107(17) 0.0346(6) Uani 1 1 d .
C23 C 0.3318(2) 0.91834(17) 1.02902(17) 0.0336(6) Uani 1 1 d .
C24 C 0.3753(2) 0.89147(18) 0.96791(18) 0.0399(7) Uani 1 1 d .
H24A H 0.4013 0.9209 0.9376 0.048 Uiso 1 1 calc R
C25 C 0.4067(2) 0.75400(19) 0.90259(19) 0.0413(7) Uani 1 1 d .
H25A H 0.4529 0.7333 0.9333 0.050 Uiso 1 1 calc R
H25B H 0.4456 0.7821 0.8741 0.050 Uiso 1 1 calc R
C26 C 0.3140(2) 0.68115(18) 0.83947(18) 0.0385(6) Uani 1 1 d .
H26A H 0.2719 0.6561 0.8682 0.046 Uiso 1 1 calc R
H26B H 0.2707 0.7013 0.8057 0.046 Uiso 1 1 calc R
C27 C 0.3482(2) 0.61554(18) 0.78381(19) 0.0417(7) Uani 1 1 d .
H27A H 0.3944 0.6415 0.7582 0.050 Uiso 1 1 calc R
H27B H 0.3869 0.5922 0.8169 0.050 Uiso 1 1 calc R
C28 C 0.2246(2) 0.53089(17) 0.63792(18) 0.0350(6) Uani 1 1 d .
H28A H 0.2562 0.5585 0.6083 0.042 Uiso 1 1 calc R
C29 C 0.1348(2) 0.46463(15) 0.60756(16) 0.0295(5) Uani 1 1 d .
C30 C 0.0554(2) 0.41533(16) 0.52723(17) 0.0305(6) Uani 1 1 d .
C31 C 0.0599(2) 0.42688(18) 0.45609(18) 0.0392(7) Uani 1 1 d .
H31A H 0.1174 0.4677 0.4567 0.047 Uiso 1 1 calc R
C32 C -0.0212(3) 0.37782(19) 0.38400(18) 0.0431(7) Uani 1 1 d .
H32A H -0.0194 0.3837 0.3340 0.052 Uiso 1 1 calc R
C33 C -0.1042(2) 0.32051(18) 0.38550(18) 0.0390(7) Uani 1 1 d .
H33A H -0.1612 0.2869 0.3369 0.047 Uiso 1 1 calc R
C34 C -0.1034(2) 0.31261(17) 0.45940(16) 0.0334(6) Uani 1 1 d .
H34A H -0.1609 0.2730 0.4604 0.040 Uiso 1 1 calc R
C35 C 0.4425(2) 0.99008(16) 1.27901(17) 0.0356(6) Uani 1 1 d .
H35A H 0.4247 1.0361 1.2736 0.043 Uiso 1 1 calc R
C36 C 0.5387(2) 1.00538(18) 1.33153(18) 0.0402(7) Uani 1 1 d .
H36A H 0.5853 1.0609 1.3623 0.048 Uiso 1 1 calc R
C37 C 0.5651(2) 0.93861(19) 1.33802(19) 0.0429(7) Uani 1 1 d .
H37A H 0.6310 0.9473 1.3725 0.051 Uiso 1 1 calc R
C38 C 0.4946(2) 0.85843(18) 1.29374(18) 0.0381(6) Uani 1 1 d .
H38A H 0.5113 0.8114 1.2975 0.046 Uiso 1 1 calc R
C39 C 0.3999(2) 0.84831(16) 1.24412(16) 0.0306(6) Uani 1 1 d .
C40 C 0.3189(2) 0.76711(16) 1.19577(16) 0.0303(5) Uani 1 1 d .
C41 C 0.3112(2) 0.68662(17) 1.18437(16) 0.0340(6) Uani 1 1 d .
H41A H 0.3620 0.6676 1.2082 0.041 Uiso 1 1 calc R
C42 C 0.1663(2) 0.54907(15) 1.09791(16) 0.0333(6) Uani 1 1 d .
H42A H 0.0999 0.5362 1.1097 0.040 Uiso 1 1 calc R
H42B H 0.2109 0.5248 1.1252 0.040 Uiso 1 1 calc R
C43 C 0.1472(2) 0.50953(16) 1.00568(16) 0.0373(6) Uani 1 1 d .
H43A H 0.2123 0.5270 0.9932 0.045 Uiso 1 1 calc R
H43B H 0.0965 0.5289 0.9776 0.045 Uiso 1 1 calc R
C44 C 0.1067(2) 0.41479(16) 0.97350(16) 0.0333(6) Uani 1 1 d .
H44A H 0.1552 0.3959 1.0045 0.040 Uiso 1 1 calc R
H44B H 0.0394 0.3973 0.9829 0.040 Uiso 1 1 calc R
C45 C 0.1436(2) 0.32564(16) 0.84777(16) 0.0326(6) Uani 1 1 d .
H45A H 0.1941 0.3070 0.8725 0.039 Uiso 1 1 calc R
C46 C 0.1047(2) 0.30811(15) 0.76572(16) 0.0286(5) Uani 1 1 d .
C47 C 0.1257(2) 0.26138(15) 0.69083(16) 0.0302(6) Uani 1 1 d .
C48 C 0.1949(2) 0.21729(18) 0.68910(19) 0.0396(7) Uani 1 1 d .
H48A H 0.2319 0.2157 0.7383 0.048 Uiso 1 1 calc R
C49 C 0.2087(3) 0.1760(2) 0.6146(2) 0.0452(7) Uani 1 1 d .
H49A H 0.2550 0.1450 0.6118 0.054 Uiso 1 1 calc R
C50 C 0.1547(3) 0.18015(18) 0.54376(19) 0.0416(7) Uani 1 1 d .
H50A H 0.1637 0.1524 0.4919 0.050 Uiso 1 1 calc R
C51 C 0.0876(2) 0.22522(17) 0.55000(17) 0.0350(6) Uani 1 1 d .
H51A H 0.0505 0.2279 0.5014 0.042 Uiso 1 1 calc R
B2 B 0.6804(4) 0.8471(3) 0.1236(3) 0.0604(11) Uani 1 1 d .
B3 B 0.6274(4) 0.5894(4) 0.8672(3) 0.0658(12) Uani 1 1 d .
B4 B 0.3932(4) 0.7806(3) 0.6751(4) 0.0758(15) Uani 1 1 d .
F5 F 0.7180(3) 0.7821(2) 0.1111(3) 0.1397(15) Uani 1 1 d .
F6 F 0.7561(3) 0.9052(3) 0.1159(3) 0.1464(16) Uani 1 1 d .
F7 F 0.6878(4) 0.8751(3) 0.2024(2) 0.1601(17) Uani 1 1 d .
F8 F 0.5900(2) 0.8289(2) 0.0699(3) 0.1401(15) Uani 1 1 d .
F9 F 0.7084(2) 0.6374(2) 0.9381(2) 0.1140(11) Uani 1 1 d .
F10 F 0.6553(3) 0.5212(2) 0.8273(2) 0.1198(11) Uani 1 1 d .
F11 F 0.6217(3) 0.6370(2) 0.8240(2) 0.1190(12) Uani 1 1 d .
F12 F 0.5367(2) 0.5657(3) 0.8814(2) 0.1148(11) Uani 1 1 d .
F13 F 0.4957(2) 0.81998(19) 0.7031(3) 0.1195(13) Uani 1 1 d .
F14 F 0.3473(2) 0.79444(19) 0.6108(2) 0.1132(12) Uani 1 1 d .
F15 F 0.3681(3) 0.69980(19) 0.6573(3) 0.1500(17) Uani 1 1 d .
F16 F 0.3509(4) 0.8140(4) 0.7362(3) 0.1718(18) Uani 1 1 d .
C52 C 0.6139(3) 0.8498(3) 0.5266(2) 0.0588(9) Uani 1 1 d .
C53 C 0.5851(5) 0.7762(4) 0.5445(4) 0.114(2) Uani 1 1 d .
C54 C 0.5610(3) 0.6404(3) 0.3200(4) 0.0832(15) Uani 1 1 d .
C55 C 0.6293(5) 0.5901(4) 0.3187(7) 0.167(4) Uani 1 1 d .
C56 C 0.8393(3) 0.0539(2) 0.3783(3) 0.0656(11) Uani 1 1 d .
C57 C 0.8250(5) 0.0833(3) 0.3134(4) 0.0970(16) Uani 1 1 d .
N25 N 0.6356(3) 0.9063(2) 0.5123(2) 0.0649(8) Uani 1 1 d .
N26 N 0.5090(3) 0.6769(2) 0.3187(3) 0.0736(10) Uani 1 1 d .
N27 N 0.8506(3) 0.0301(2) 0.4290(3) 0.0771(10) Uani 1 1 d .
O1W O 0.5711(4) 0.0124(4) 0.1415(3) 0.161(2) Uani 1 1 d .
O1A O 0.9166(6) 1.0753(5) 0.1319(5) 0.106(2) Uani 0.50 1 d PD
C1A C 1.0000 1.0000 0.0000 0.148(5) Uani 1 2 d SD
C2A C 0.9627(9) 1.0297(7) 0.0588(7) 0.104(4) Uani 0.50 1 d PD
C3A C 0.8857(7) 1.1569(9) 0.1658(6) 0.095(4) Uani 0.50 1 d PD
C4A C 0.8677(8) 1.2207(8) 0.1896(6) 0.088(3) Uani 0.50 1 d PD
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'
B B 0.0013 0.0007 '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'
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_3
N10 Ni1 N2 94.56(9) .
N10 Ni1 N18 91.06(9) .
N2 Ni1 N18 94.18(8) .
N10 Ni1 N1 170.95(9) .
N2 Ni1 N1 78.52(9) .
N18 Ni1 N1 95.22(9) .
N10 Ni1 N17 90.42(9) .
N2 Ni1 N17 171.40(9) .
N18 Ni1 N17 78.69(8) .
N1 Ni1 N17 97.19(9) .
N10 Ni1 N9 78.76(9) .
N2 Ni1 N9 92.76(9) .
N18 Ni1 N9 168.11(9) .
N1 Ni1 N9 95.62(9) .
N17 Ni1 N9 95.09(8) .
N15 Ni2 N7 95.62(8) .
N15 Ni2 N23 91.25(9) .
N7 Ni2 N23 95.03(8) .
N15 Ni2 N8 172.04(8) .
N7 Ni2 N8 78.37(8) .
N23 Ni2 N8 94.45(8) .
N15 Ni2 N16 78.41(9) .
N7 Ni2 N16 93.23(8) .
N23 Ni2 N16 167.35(9) .
N8 Ni2 N16 96.58(8) .
N15 Ni2 N24 89.09(8) .
N7 Ni2 N24 172.17(8) .
N23 Ni2 N24 78.57(8) .
N8 Ni2 N24 97.47(8) .
N16 Ni2 N24 93.85(8) .
C1 N1 C5 118.3(2) .
C1 N1 Ni1 126.16(19) .
C5 N1 Ni1 115.51(17) .
N3 N2 C6 110.7(2) .
N3 N2 Ni1 134.34(19) .
C6 N2 Ni1 114.91(17) .
N2 N3 N4 105.5(2) .
C7 N4 N3 112.1(2) .
C7 N4 C8 129.5(2) .
N3 N4 C8 118.4(2) .
C11 N5 N6 111.9(2) .
C11 N5 C10 128.9(2) .
N6 N5 C10 119.1(2) .
N7 N6 N5 105.8(2) .
N6 N7 C12 110.3(2) .
N6 N7 Ni2 134.72(18) .
C12 N7 Ni2 114.95(16) .
C17 N8 C13 118.0(2) .
C17 N8 Ni2 126.16(19) .
C13 N8 Ni2 115.79(16) .
C18 N9 C22 118.6(2) .
C18 N9 Ni1 127.3(2) .
C22 N9 Ni1 114.16(18) .
N11 N10 C23 110.6(2) .
N11 N10 Ni1 134.44(18) .
C23 N10 Ni1 114.93(18) .
N10 N11 N12 105.7(2) .
N11 N12 C24 111.8(2) .
N11 N12 C25 119.4(2) .
C24 N12 C25 128.8(3) .
C28 N13 N14 112.0(2) .
C28 N13 C27 129.3(2) .
N14 N13 C27 118.6(2) .
N15 N14 N13 105.4(2) .
N14 N15 C29 110.7(2) .
N14 N15 Ni2 134.04(18) .
C29 N15 Ni2 115.20(17) .
C34 N16 C30 118.0(2) .
C34 N16 Ni2 126.46(18) .
C30 N16 Ni2 115.52(17) .
C35 N17 C39 118.4(2) .
C35 N17 Ni1 126.36(18) .
C39 N17 Ni1 114.81(17) .
N19 N18 C40 110.5(2) .
N19 N18 Ni1 135.76(17) .
C40 N18 Ni1 112.59(17) .
N18 N19 N20 105.5(2) .
C41 N20 N19 111.8(2) .
C41 N20 C42 128.3(2) .
N19 N20 C42 119.9(2) .
C45 N21 N22 111.8(2) .
C45 N21 C44 128.9(2) .
N22 N21 C44 119.2(2) .
N23 N22 N21 105.4(2) .
N22 N23 C46 110.7(2) .
N22 N23 Ni2 133.97(16) .
C46 N23 Ni2 113.92(17) .
C51 N24 C47 118.2(2) .
C51 N24 Ni2 126.97(18) .
C47 N24 Ni2 114.30(17) .
N1 C1 C2 122.3(3) .
N1 C1 H1A 118.9 .
C2 C1 H1A 118.9 .
C3 C2 C1 118.7(3) .
C3 C2 H2A 120.7 .
C1 C2 H2A 120.7 .
C2 C3 C4 120.4(3) .
C2 C3 H3A 119.8 .
C4 C3 H3A 119.8 .
C5 C4 C3 118.1(3) .
C5 C4 H4A 121.0 .
C3 C4 H4A 121.0 .
N1 C5 C4 122.2(2) .
N1 C5 C6 113.8(2) .
C4 C5 C6 124.0(3) .
N2 C6 C7 107.1(2) .
N2 C6 C5 117.2(2) .
C7 C6 C5 135.7(3) .
N4 C7 C6 104.7(2) .
N4 C7 H7A 127.6 .
C6 C7 H7A 127.6 .
N4 C8 C9 111.1(2) .
N4 C8 H8A 109.4 .
C9 C8 H8A 109.4 .
N4 C8 H8B 109.4 .
C9 C8 H8B 109.4 .
H8A C8 H8B 108.0 .
C8 C9 C10 111.0(2) .
C8 C9 H9A 109.4 .
C10 C9 H9A 109.4 .
C8 C9 H9B 109.4 .
C10 C9 H9B 109.4 .
H9A C9 H9B 108.0 .
N5 C10 C9 110.5(2) .
N5 C10 H10A 109.6 .
C9 C10 H10A 109.6 .
N5 C10 H10B 109.6 .
C9 C10 H10B 109.6 .
H10A C10 H10B 108.1 .
N5 C11 C12 104.7(2) .
N5 C11 H11A 127.7 .
C12 C11 H11A 127.7 .
N7 C12 C11 107.3(2) .
N7 C12 C13 117.3(2) .
C11 C12 C13 135.4(3) .
N8 C13 C14 121.8(2) .
N8 C13 C12 113.5(2) .
C14 C13 C12 124.6(2) .
C15 C14 C13 119.2(3) .
C15 C14 H14A 120.4 .
C13 C14 H14A 120.4 .
C16 C15 C14 119.1(3) .
C16 C15 H15A 120.4 .
C14 C15 H15A 120.4 .
C15 C16 C17 118.6(3) .
C15 C16 H16A 120.7 .
C17 C16 H16A 120.7 .
N8 C17 C16 123.1(3) .
N8 C17 H17A 118.4 .
C16 C17 H17A 118.4 .
N9 C18 C19 122.9(3) .
N9 C18 H18A 118.5 .
C19 C18 H18A 118.5 .
C20 C19 C18 118.5(3) .
C20 C19 H19A 120.8 .
C18 C19 H19A 120.8 .
C21 C20 C19 119.4(3) .
C21 C20 H20A 120.3 .
C19 C20 H20A 120.3 .
C20 C21 C22 119.0(3) .
C20 C21 H21A 120.5 .
C22 C21 H21A 120.5 .
N9 C22 C21 121.7(3) .
N9 C22 C23 114.5(2) .
C21 C22 C23 123.8(3) .
N10 C23 C24 107.4(2) .
N10 C23 C22 117.4(2) .
C24 C23 C22 135.1(3) .
N12 C24 C23 104.5(2) .
N12 C24 H24A 127.7 .
C23 C24 H24A 127.7 .
N12 C25 C26 110.0(2) .
N12 C25 H25A 109.7 .
C26 C25 H25A 109.7 .
N12 C25 H25B 109.7 .
C26 C25 H25B 109.7 .
H25A C25 H25B 108.2 .
C27 C26 C25 110.4(2) .
C27 C26 H26A 109.6 .
C25 C26 H26A 109.6 .
C27 C26 H26B 109.6 .
C25 C26 H26B 109.6 .
H26A C26 H26B 108.1 .
N13 C27 C26 110.1(2) .
N13 C27 H27A 109.6 .
C26 C27 H27A 109.6 .
N13 C27 H27B 109.6 .
C26 C27 H27B 109.6 .
H27A C27 H27B 108.2 .
N13 C28 C29 104.7(2) .
N13 C28 H28A 127.7 .
C29 C28 H28A 127.7 .
N15 C29 C28 107.2(2) .
N15 C29 C30 117.2(2) .
C28 C29 C30 135.6(2) .
N16 C30 C31 122.6(3) .
N16 C30 C29 113.6(2) .
C31 C30 C29 123.8(3) .
C30 C31 C32 118.7(3) .
C30 C31 H31A 120.7 .
C32 C31 H31A 120.7 .
C33 C32 C31 119.3(3) .
C33 C32 H32A 120.3 .
C31 C32 H32A 120.3 .
C32 C33 C34 118.8(3) .
C32 C33 H33A 120.6 .
C34 C33 H33A 120.6 .
N16 C34 C33 122.7(3) .
N16 C34 H34A 118.7 .
C33 C34 H34A 118.7 .
N17 C35 C36 122.5(3) .
N17 C35 H35A 118.8 .
C36 C35 H35A 118.8 .
C37 C36 C35 118.7(3) .
C37 C36 H36A 120.7 .
C35 C36 H36A 120.7 .
C36 C37 C38 119.4(3) .
C36 C37 H37A 120.3 .
C38 C37 H37A 120.3 .
C39 C38 C37 118.7(3) .
C39 C38 H38A 120.7 .
C37 C38 H38A 120.7 .
N17 C39 C38 122.4(2) .
N17 C39 C40 114.1(2) .
C38 C39 C40 123.5(2) .
N18 C40 C41 107.4(2) .
N18 C40 C39 118.3(2) .
C41 C40 C39 134.3(3) .
N20 C41 C40 104.8(2) .
N20 C41 H41A 127.6 .
C40 C41 H41A 127.6 .
N20 C42 C43 111.5(2) .
N20 C42 H42A 109.3 .
C43 C42 H42A 109.3 .
N20 C42 H42B 109.3 .
C43 C42 H42B 109.3 .
H42A C42 H42B 108.0 .
C42 C43 C44 110.4(2) .
C42 C43 H43A 109.6 .
C44 C43 H43A 109.6 .
C42 C43 H43B 109.6 .
C44 C43 H43B 109.6 .
H43A C43 H43B 108.1 .
N21 C44 C43 111.4(2) .
N21 C44 H44A 109.3 .
C43 C44 H44A 109.3 .
N21 C44 H44B 109.3 .
C43 C44 H44B 109.3 .
H44A C44 H44B 108.0 .
N21 C45 C46 104.5(2) .
N21 C45 H45A 127.8 .
C46 C45 H45A 127.8 .
N23 C46 C45 107.5(2) .
N23 C46 C47 118.1(2) .
C45 C46 C47 134.3(2) .
N24 C47 C48 122.1(3) .
N24 C47 C46 113.9(2) .
C48 C47 C46 124.1(2) .
C49 C48 C47 118.7(3) .
C49 C48 H48A 120.7 .
C47 C48 H48A 120.7 .
C48 C49 C50 119.6(3) .
C48 C49 H49A 120.2 .
C50 C49 H49A 120.2 .
C51 C50 C49 118.7(3) .
C51 C50 H50A 120.7 .
C49 C50 H50A 120.7 .
N24 C51 C50 122.8(3) .
N24 C51 H51A 118.6 .
C50 C51 H51A 118.6 .
F7 B2 F8 117.9(5) .
F7 B2 F5 103.9(4) .
F8 B2 F5 114.3(4) .
F7 B2 F6 106.1(4) .
F8 B2 F6 111.2(4) .
F5 B2 F6 101.8(4) .
F11 B3 F12 109.4(4) .
F11 B3 F9 106.1(5) .
F12 B3 F9 113.4(4) .
F11 B3 F10 111.6(4) .
F12 B3 F10 111.7(5) .
F9 B3 F10 104.6(4) .
F15 B4 F14 111.1(5) .
F15 B4 F13 112.9(4) .
F14 B4 F13 112.0(4) .
F15 B4 F16 106.6(5) .
F14 B4 F16 105.0(5) .
F13 B4 F16 108.9(5) .
N25 C52 C53 179.5(5) .
N26 C54 C55 178.1(7) .
N27 C56 C57 179.4(5) .
C3A O1A C2A 139.1(7) .
C2A C1A C2A 180.0(16) 2_775
C1A C2A O1A 174.7(9) .
C4A C3A O1A 175.5(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N10 2.042(2) .
Ni1 N2 2.052(2) .
Ni1 N18 2.085(2) .
Ni1 N1 2.105(2) .
Ni1 N17 2.107(2) .
Ni1 N9 2.125(2) .
Ni2 N15 2.045(2) .
Ni2 N7 2.056(2) .
Ni2 N23 2.061(2) .
Ni2 N8 2.100(2) .
Ni2 N16 2.110(2) .
Ni2 N24 2.120(2) .
N1 C1 1.348(3) .
N1 C5 1.353(4) .
N2 N3 1.306(3) .
N2 C6 1.365(4) .
N3 N4 1.349(3) .
N4 C7 1.340(4) .
N4 C8 1.470(3) .
N5 C11 1.339(4) .
N5 N6 1.345(3) .
N5 C10 1.475(3) .
N6 N7 1.309(3) .
N7 C12 1.360(3) .
N8 C17 1.335(3) .
N8 C13 1.354(3) .
N9 C18 1.327(4) .
N9 C22 1.349(4) .
N10 N11 1.309(3) .
N10 C23 1.359(3) .
N11 N12 1.345(3) .
N12 C24 1.349(4) .
N12 C25 1.466(4) .
N13 C28 1.346(4) .
N13 N14 1.347(3) .
N13 C27 1.466(4) .
N14 N15 1.309(3) .
N15 C29 1.364(3) .
N16 C34 1.337(3) .
N16 C30 1.349(3) .
N17 C35 1.334(3) .
N17 C39 1.346(3) .
N18 N19 1.311(3) .
N18 C40 1.360(3) .
N19 N20 1.348(3) .
N20 C41 1.345(4) .
N20 C42 1.469(3) .
N21 C45 1.344(3) .
N21 N22 1.349(3) .
N21 C44 1.458(3) .
N22 N23 1.306(3) .
N23 C46 1.354(3) .
N24 C51 1.341(3) .
N24 C47 1.356(3) .
C1 C2 1.386(4) .
C1 H1A 0.9500 .
C2 C3 1.365(4) .
C2 H2A 0.9500 .
C3 C4 1.388(4) .
C3 H3A 0.9500 .
C4 C5 1.385(4) .
C4 H4A 0.9500 .
C5 C6 1.461(4) .
C6 C7 1.372(4) .
C7 H7A 0.9500 .
C8 C9 1.508(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.517(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.373(4) .
C11 H11A 0.9500 .
C12 C13 1.461(4) .
C13 C14 1.383(4) .
C14 C15 1.382(4) .
C14 H14A 0.9500 .
C15 C16 1.376(4) .
C15 H15A 0.9500 .
C16 C17 1.383(4) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 C19 1.387(4) .
C18 H18A 0.9500 .
C19 C20 1.380(5) .
C19 H19A 0.9500 .
C20 C21 1.374(5) .
C20 H20A 0.9500 .
C21 C22 1.393(4) .
C21 H21A 0.9500 .
C22 C23 1.459(4) .
C23 C24 1.370(4) .
C24 H24A 0.9500 .
C25 C26 1.514(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.513(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.371(4) .
C28 H28A 0.9500 .
C29 C30 1.464(4) .
C30 C31 1.383(4) .
C31 C32 1.385(4) .
C31 H31A 0.9500 .
C32 C33 1.374(4) .
C32 H32A 0.9500 .
C33 C34 1.390(4) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.389(4) .
C35 H35A 0.9500 .
C36 C37 1.374(4) .
C36 H36A 0.9500 .
C37 C38 1.387(4) .
C37 H37A 0.9500 .
C38 C39 1.378(4) .
C38 H38A 0.9500 .
C39 C40 1.463(4) .
C40 C41 1.367(4) .
C41 H41A 0.9500 .
C42 C43 1.510(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.518(4) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.369(4) .
C45 H45A 0.9500 .
C46 C47 1.460(4) .
C47 C48 1.390(4) .
C48 C49 1.376(4) .
C48 H48A 0.9500 .
C49 C50 1.387(4) .
C49 H49A 0.9500 .
C50 C51 1.378(4) .
C50 H50A 0.9500 .
C51 H51A 0.9500 .
B2 F7 1.312(6) .
B2 F8 1.323(5) .
B2 F5 1.364(6) .
B2 F6 1.371(6) .
B3 F11 1.348(6) .
B3 F12 1.349(5) .
B3 F9 1.370(6) .
B3 F10 1.385(6) .
B4 F15 1.319(5) .
B4 F14 1.342(6) .
B4 F13 1.345(6) .
B4 F16 1.384(8) .
C52 N25 1.124(5) .
C52 C53 1.455(6) .
C54 N26 1.093(5) .
C54 C55 1.465(6) .
C56 N27 1.136(6) .
C56 C57 1.442(8) .
O1A C3A 1.586(14) .
O1A C2A 1.642(14) .
C1A C2A 1.288(14) .
C1A C2A 1.288(14) 2_775
C3A C4A 1.189(14) .
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 0.500 0.500 0.500 391 96 ' '
2 0.111 0.615 0.898 18 1 ' '
3 0.500 0.500 1.000 199 30 ' '
4 0.889 0.385 0.102 18 1 ' '
