#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/40/7204066.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_7204066
loop_
_publ_author_name
'Ding, Yuqin'
'Simonyan, Mkhital'
'Yonehara, Yukako'
'Uruichi, Mikio'
'Yakushi, Kyuya'
_publ_section_title
;
 Preparation and characterization of phthalocyanine-based organic alloy
 CoxNi1 − xPc(AsF6)0.5 (0 ≤ x ≤ 1)
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1469
_journal_paper_doi               10.1039/b100043h
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C64 H32 As Co0.9 F6 N16 Ni1.1'
_chemical_formula_weight         1331.59
_space_group_IT_number           124
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      124
_symmetry_space_group_name_Hall  '-P 4 2c'
_symmetry_space_group_name_H-M   'P 4/m c c'
_audit_creation_date             'Thu Nov 19 13:02:53 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.226(2)
_cell_length_b                   14.226(2)
_cell_length_c                   6.414(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1298.1(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  6.35
_diffrn_reflns_av_sigmaI/netI    0.099
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1113
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             670.10
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       0.041(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.138
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     72
_refine_ls_number_reflns         436
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0701
_refine_ls_shift/esd_max         0.0343
_refine_ls_shift/esd_mean        0.0064
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00022|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0727
_reflns_number_observed          436
_reflns_number_total             664
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b100043h.txt
_cod_data_source_block           co1ni1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1298.0699
_cod_original_sg_symbol_H-M      'P 4/m c c  '
_cod_original_formula_sum        'C64 H32 As Co0.90 F6 N16 Ni1.10 '
_cod_database_code               7204066
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   +z'
'   -y,   +x,   +z'
'   +y,   -x,   +z'
'   -x,   +y,1/2+z'
'   +x,   -y,1/2+z'
'   +y,   +x,1/2+z'
'   -y,   -x,1/2+z'
'   -x,   -y,   -z'
'   +x,   +y,   -z'
'   +y,   -x,   -z'
'   -y,   +x,   -z'
'   +x,   -y,1/2-z'
'   -x,   +y,1/2-z'
'   -y,   -x,1/2-z'
'   +y,   +x,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
As1 0.0000 0.0000 0.0000 0.222(3) Uani d . 0.06 S
Ni1 0.5000 0.5000 0.0000 0.0423(6) Uani d . 0.07 S
Co1 0.5000 0.5000 0.0000 0.0440(7) Uani d . 0.06 S
F1 -0.0582 0.0865 -0.1531 0.1454 Uani d . 0.12 .
F2 0.1194 0.0501 0.0000 0.16(1) Uani d . 0.12 S
F3 -0.0430 0.0430 0.2500 0.2234 Uani d . 0.12 .
N1 0.3791(4) 0.4446(4) 0.0000 0.044(2) Uani d . 0.50 S
N2 0.2769(4) 0.5821(4) 0.0000 0.047(2) Uani d . 0.50 S
C1 0.3571(5) 0.3490(5) 0.0000 0.045(2) Uani d . 0.50 S
C2 0.2557(5) 0.3339(5) 0.0000 0.046(2) Uani d . 0.50 S
C3 0.2007(6) 0.2539(5) 0.0000 0.057(2) Uani d . 0.50 S
C4 0.1045(5) 0.2646(6) 0.0000 0.068(3) Uani d . 0.50 S
C5 0.0626(5) 0.3540(6) 0.0000 0.071(3) Uani d . 0.50 S
C6 0.1184(5) 0.4341(6) 0.0000 0.062(2) Uani d . 0.50 S
C7 0.2154(5) 0.4227(5) 0.0000 0.049(2) Uani d . 0.50 S
C8 0.2929(5) 0.4904(5) 0.0000 0.049(2) Uani d . 0.50 S
H3 0.2283 0.1903 0.0000 0.0681 Uiso calc . 0.50 .
H4 0.0638 0.2090 0.0000 0.0857 Uiso calc . 0.50 .
H5 -0.0096 0.3638 0.0000 0.0791 Uiso calc . 0.50 .
H6 0.0937 0.5013 0.0000 0.0794 Uiso calc . 0.50 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 64 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 32 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 16 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Co 0 0 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ni 0 1 0.339 1.112
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
As 0 1 0.050 2.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F 0 6 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F(1) As(1) F(1) 112.966(2) 1_555 1_555 2_555 yes
F(1) As(1) F(1) 72.248(4) 1_555 1_555 3_555 yes
F(1) As(1) F(1) 72.248(7) 1_555 1_555 4_555 yes
F(1) As(1) F(1) 180.0 1_555 1_555 9_555 yes
F(1) As(1) F(1) 67.034(2) 1_555 1_555 10_555 yes
F(1) As(1) F(1) 107.752(4) 1_555 1_555 11_555 yes
F(1) As(1) F(1) 107.752(7) 1_555 1_555 12_555 yes
F(1) As(1) F(2) 99.340(6) 1_555 1_555 1_555 yes
F(1) As(1) F(2) 80.660(6) 1_555 1_555 2_555 yes
F(1) As(1) F(2) 35.1374(8) 1_555 1_555 3_555 yes
F(1) As(1) F(2) 144.8626(8) 1_555 1_555 4_555 yes
F(1) As(1) F(3) 95.596(3) 1_555 1_555 1_555 yes
F(1) As(1) F(3) 150.9822(4) 1_555 1_555 2_555 yes
F(1) As(1) F(3) 124.178(5) 1_555 1_555 3_555 yes
F(1) As(1) F(3) 114.218(2) 1_555 1_555 4_555 yes
F(1) As(1) F(3) 55.822(5) 1_555 1_555 5_554 yes
F(1) As(1) F(3) 65.782(2) 1_555 1_555 6_554 yes
F(1) As(1) F(3) 84.404(3) 1_555 1_555 7_554 yes
F(1) As(1) F(3) 29.0178(4) 1_555 1_555 8_554 yes
F(1) As(1) F(1) 72.248(7) 2_555 1_555 3_555 yes
F(1) As(1) F(1) 72.248(4) 2_555 1_555 4_555 yes
F(1) As(1) F(1) 67.034(2) 2_555 1_555 9_555 yes
F(1) As(1) F(1) 180.0 2_555 1_555 10_555 yes
F(1) As(1) F(1) 107.752(7) 2_555 1_555 11_555 yes
F(1) As(1) F(1) 107.752(4) 2_555 1_555 12_555 yes
F(1) As(1) F(2) 80.660(6) 2_555 1_555 1_555 yes
F(1) As(1) F(2) 99.340(6) 2_555 1_555 2_555 yes
F(1) As(1) F(2) 144.8626(8) 2_555 1_555 3_555 yes
F(1) As(1) F(2) 35.1374(8) 2_555 1_555 4_555 yes
F(1) As(1) F(3) 150.9822(4) 2_555 1_555 1_555 yes
F(1) As(1) F(3) 95.596(3) 2_555 1_555 2_555 yes
F(1) As(1) F(3) 114.218(2) 2_555 1_555 3_555 yes
F(1) As(1) F(3) 124.178(5) 2_555 1_555 4_555 yes
F(1) As(1) F(3) 65.782(2) 2_555 1_555 5_554 yes
F(1) As(1) F(3) 55.822(5) 2_555 1_555 6_554 yes
F(1) As(1) F(3) 29.0178(4) 2_555 1_555 7_554 yes
F(1) As(1) F(3) 84.404(3) 2_555 1_555 8_554 yes
F(1) As(1) F(1) 112.966(5) 3_555 1_555 4_555 yes
F(1) As(1) F(1) 107.752(4) 3_555 1_555 9_555 yes
F(1) As(1) F(1) 107.752(7) 3_555 1_555 10_555 yes
F(1) As(1) F(1) 180.0 3_555 1_555 11_555 yes
F(1) As(1) F(1) 67.034(5) 3_555 1_555 12_555 yes
F(1) As(1) F(2) 144.863(3) 3_555 1_555 1_555 yes
F(1) As(1) F(2) 35.137(3) 3_555 1_555 2_555 yes
F(1) As(1) F(2) 99.340(5) 3_555 1_555 3_555 yes
F(1) As(1) F(2) 80.660(5) 3_555 1_555 4_555 yes
F(1) As(1) F(3) 114.218(6) 3_555 1_555 1_555 yes
F(1) As(1) F(3) 124.178(1) 3_555 1_555 2_555 yes
F(1) As(1) F(3) 95.596(4) 3_555 1_555 3_555 yes
F(1) As(1) F(3) 150.9822(9) 3_555 1_555 4_555 yes
F(1) As(1) F(3) 84.404(4) 3_555 1_555 5_554 yes
F(1) As(1) F(3) 29.0178(9) 3_555 1_555 6_554 yes
F(1) As(1) F(3) 65.782(6) 3_555 1_555 7_554 yes
F(1) As(1) F(3) 55.822(1) 3_555 1_555 8_554 yes
F(1) As(1) F(1) 107.752(7) 4_555 1_555 9_555 yes
F(1) As(1) F(1) 107.752(4) 4_555 1_555 10_555 yes
F(1) As(1) F(1) 67.034(5) 4_555 1_555 11_555 yes
F(1) As(1) F(1) 180.0 4_555 1_555 12_555 yes
F(1) As(1) F(2) 35.137(3) 4_555 1_555 1_555 yes
F(1) As(1) F(2) 144.863(3) 4_555 1_555 2_555 yes
F(1) As(1) F(2) 80.660(5) 4_555 1_555 3_555 yes
F(1) As(1) F(2) 99.340(5) 4_555 1_555 4_555 yes
F(1) As(1) F(3) 124.178(1) 4_555 1_555 1_555 yes
F(1) As(1) F(3) 114.218(6) 4_555 1_555 2_555 yes
F(1) As(1) F(3) 150.9822(9) 4_555 1_555 3_555 yes
F(1) As(1) F(3) 95.596(4) 4_555 1_555 4_555 yes
F(1) As(1) F(3) 29.0178(9) 4_555 1_555 5_554 yes
F(1) As(1) F(3) 84.404(4) 4_555 1_555 6_554 yes
F(1) As(1) F(3) 55.822(1) 4_555 1_555 7_554 yes
F(1) As(1) F(3) 65.782(6) 4_555 1_555 8_554 yes
F(1) As(1) F(1) 112.966(2) 9_555 1_555 10_555 yes
F(1) As(1) F(1) 72.248(4) 9_555 1_555 11_555 yes
F(1) As(1) F(1) 72.248(7) 9_555 1_555 12_555 yes
F(1) As(1) F(2) 80.660(6) 9_555 1_555 1_555 yes
F(1) As(1) F(2) 99.340(6) 9_555 1_555 2_555 yes
F(1) As(1) F(2) 144.8626(8) 9_555 1_555 3_555 yes
F(1) As(1) F(2) 35.1374(8) 9_555 1_555 4_555 yes
F(1) As(1) F(3) 84.404(3) 9_555 1_555 1_555 yes
F(1) As(1) F(3) 29.0178(4) 9_555 1_555 2_555 yes
F(1) As(1) F(3) 55.822(5) 9_555 1_555 3_555 yes
F(1) As(1) F(3) 65.782(2) 9_555 1_555 4_555 yes
F(1) As(1) F(3) 124.178(5) 9_555 1_555 5_554 yes
F(1) As(1) F(3) 114.218(2) 9_555 1_555 6_554 yes
F(1) As(1) F(3) 95.596(3) 9_555 1_555 7_554 yes
F(1) As(1) F(3) 150.9822(4) 9_555 1_555 8_554 yes
F(1) As(1) F(1) 72.248(7) 10_555 1_555 11_555 yes
F(1) As(1) F(1) 72.248(4) 10_555 1_555 12_555 yes
F(1) As(1) F(2) 99.340(6) 10_555 1_555 1_555 yes
F(1) As(1) F(2) 80.660(6) 10_555 1_555 2_555 yes
F(1) As(1) F(2) 35.1374(8) 10_555 1_555 3_555 yes
F(1) As(1) F(2) 144.8626(8) 10_555 1_555 4_555 yes
F(1) As(1) F(3) 29.0178(4) 10_555 1_555 1_555 yes
F(1) As(1) F(3) 84.404(3) 10_555 1_555 2_555 yes
F(1) As(1) F(3) 65.782(2) 10_555 1_555 3_555 yes
F(1) As(1) F(3) 55.822(5) 10_555 1_555 4_555 yes
F(1) As(1) F(3) 114.218(2) 10_555 1_555 5_554 yes
F(1) As(1) F(3) 124.178(5) 10_555 1_555 6_554 yes
F(1) As(1) F(3) 150.9822(4) 10_555 1_555 7_554 yes
F(1) As(1) F(3) 95.596(3) 10_555 1_555 8_554 yes
F(1) As(1) F(1) 112.966(5) 11_555 1_555 12_555 yes
F(1) As(1) F(2) 35.137(3) 11_555 1_555 1_555 yes
F(1) As(1) F(2) 144.863(3) 11_555 1_555 2_555 yes
F(1) As(1) F(2) 80.660(5) 11_555 1_555 3_555 yes
F(1) As(1) F(2) 99.340(5) 11_555 1_555 4_555 yes
F(1) As(1) F(3) 65.782(6) 11_555 1_555 1_555 yes
F(1) As(1) F(3) 55.822(1) 11_555 1_555 2_555 yes
F(1) As(1) F(3) 84.404(4) 11_555 1_555 3_555 yes
F(1) As(1) F(3) 29.0178(9) 11_555 1_555 4_555 yes
F(1) As(1) F(3) 95.596(4) 11_555 1_555 5_554 yes
F(1) As(1) F(3) 150.9822(9) 11_555 1_555 6_554 yes
F(1) As(1) F(3) 114.218(6) 11_555 1_555 7_554 yes
F(1) As(1) F(3) 124.178(1) 11_555 1_555 8_554 yes
F(1) As(1) F(2) 144.863(3) 12_555 1_555 1_555 yes
F(1) As(1) F(2) 35.137(3) 12_555 1_555 2_555 yes
F(1) As(1) F(2) 99.340(5) 12_555 1_555 3_555 yes
F(1) As(1) F(2) 80.660(5) 12_555 1_555 4_555 yes
F(1) As(1) F(3) 55.822(1) 12_555 1_555 1_555 yes
F(1) As(1) F(3) 65.782(6) 12_555 1_555 2_555 yes
F(1) As(1) F(3) 29.0178(9) 12_555 1_555 3_555 yes
F(1) As(1) F(3) 84.404(4) 12_555 1_555 4_555 yes
F(1) As(1) F(3) 150.9822(9) 12_555 1_555 5_554 yes
F(1) As(1) F(3) 95.596(4) 12_555 1_555 6_554 yes
F(1) As(1) F(3) 124.178(1) 12_555 1_555 7_554 yes
F(1) As(1) F(3) 114.218(6) 12_555 1_555 8_554 yes
F(2) As(1) F(2) 180.0 1_555 1_555 2_555 yes
F(2) As(1) F(2) 90.000(6) 1_555 1_555 3_555 yes
F(2) As(1) F(2) 90.000(6) 1_555 1_555 4_555 yes
F(2) As(1) F(3) 100.361(4) 1_555 1_555 1_555 yes
F(2) As(1) F(3) 79.639(4) 1_555 1_555 2_555 yes
F(2) As(1) F(3) 116.062(2) 1_555 1_555 3_555 yes
F(2) As(1) F(3) 63.938(2) 1_555 1_555 4_555 yes
F(2) As(1) F(3) 63.938(2) 1_555 1_555 5_554 yes
F(2) As(1) F(3) 116.062(2) 1_555 1_555 6_554 yes
F(2) As(1) F(3) 79.639(4) 1_555 1_555 7_554 yes
F(2) As(1) F(3) 100.361(4) 1_555 1_555 8_554 yes
F(2) As(1) F(2) 90.000(6) 2_555 1_555 3_555 yes
F(2) As(1) F(2) 90.000(6) 2_555 1_555 4_555 yes
F(2) As(1) F(3) 79.639(4) 2_555 1_555 1_555 yes
F(2) As(1) F(3) 100.361(4) 2_555 1_555 2_555 yes
F(2) As(1) F(3) 63.938(2) 2_555 1_555 3_555 yes
F(2) As(1) F(3) 116.062(2) 2_555 1_555 4_555 yes
F(2) As(1) F(3) 116.062(2) 2_555 1_555 5_554 yes
F(2) As(1) F(3) 63.938(2) 2_555 1_555 6_554 yes
F(2) As(1) F(3) 100.361(4) 2_555 1_555 7_554 yes
F(2) As(1) F(3) 79.639(4) 2_555 1_555 8_554 yes
F(2) As(1) F(2) 180.0 3_555 1_555 4_555 yes
F(2) As(1) F(3) 63.938(1) 3_555 1_555 1_555 yes
F(2) As(1) F(3) 116.062(1) 3_555 1_555 2_555 yes
F(2) As(1) F(3) 100.361(3) 3_555 1_555 3_555 yes
F(2) As(1) F(3) 79.639(3) 3_555 1_555 4_555 yes
F(2) As(1) F(3) 79.639(3) 3_555 1_555 5_554 yes
F(2) As(1) F(3) 100.361(3) 3_555 1_555 6_554 yes
F(2) As(1) F(3) 116.062(1) 3_555 1_555 7_554 yes
F(2) As(1) F(3) 63.938(1) 3_555 1_555 8_554 yes
F(2) As(1) F(3) 116.062(1) 4_555 1_555 1_555 yes
F(2) As(1) F(3) 63.938(1) 4_555 1_555 2_555 yes
F(2) As(1) F(3) 79.639(3) 4_555 1_555 3_555 yes
F(2) As(1) F(3) 100.361(3) 4_555 1_555 4_555 yes
F(2) As(1) F(3) 100.361(3) 4_555 1_555 5_554 yes
F(2) As(1) F(3) 79.639(3) 4_555 1_555 6_554 yes
F(2) As(1) F(3) 63.938(1) 4_555 1_555 7_554 yes
F(2) As(1) F(3) 116.062(1) 4_555 1_555 8_554 yes
F(3) As(1) F(3) 56.685(3) 1_555 1_555 2_555 yes
F(3) As(1) F(3) 39.2290(6) 1_555 1_555 3_555 yes
F(3) As(1) F(3) 39.229(5) 1_555 1_555 4_555 yes
F(3) As(1) F(3) 140.7710(6) 1_555 1_555 5_554 yes
F(3) As(1) F(3) 140.771(5) 1_555 1_555 6_554 yes
F(3) As(1) F(3) 180.0 1_555 1_555 7_554 yes
F(3) As(1) F(3) 123.315(3) 1_555 1_555 8_554 yes
F(3) As(1) F(3) 39.229(5) 2_555 1_555 3_555 yes
F(3) As(1) F(3) 39.2290(6) 2_555 1_555 4_555 yes
F(3) As(1) F(3) 140.771(5) 2_555 1_555 5_554 yes
F(3) As(1) F(3) 140.7710(6) 2_555 1_555 6_554 yes
F(3) As(1) F(3) 123.315(3) 2_555 1_555 7_554 yes
F(3) As(1) F(3) 180.0 2_555 1_555 8_554 yes
F(3) As(1) F(3) 56.685(3) 3_555 1_555 4_555 yes
F(3) As(1) F(3) 180.0 3_555 1_555 5_554 yes
F(3) As(1) F(3) 123.315(3) 3_555 1_555 6_554 yes
F(3) As(1) F(3) 140.7710(6) 3_555 1_555 7_554 yes
F(3) As(1) F(3) 140.771(5) 3_555 1_555 8_554 yes
F(3) As(1) F(3) 123.315(3) 4_555 1_555 5_554 yes
F(3) As(1) F(3) 180.0 4_555 1_555 6_554 yes
F(3) As(1) F(3) 140.771(5) 4_555 1_555 7_554 yes
F(3) As(1) F(3) 140.7710(6) 4_555 1_555 8_554 yes
F(3) As(1) F(3) 56.685(3) 5_554 1_555 6_554 yes
F(3) As(1) F(3) 39.2290(6) 5_554 1_555 7_554 yes
F(3) As(1) F(3) 39.229(5) 5_554 1_555 8_554 yes
F(3) As(1) F(3) 39.229(5) 6_554 1_555 7_554 yes
F(3) As(1) F(3) 39.2290(6) 6_554 1_555 8_554 yes
F(3) As(1) F(3) 56.685(3) 7_554 1_555 8_554 yes
N(1) Ni(1) N(1) 90.000(6) 1_555 1_555 4_565 yes
N(1) Ni(1) N(1) 90.000(6) 1_555 1_555 3_655 yes
N(1) Ni(1) N(1) 180.0 1_555 1_555 2_665 yes
N(1) Ni(1) N(1) 180.0 4_565 1_555 3_655 yes
N(1) Ni(1) N(1) 90.000(6) 4_565 1_555 2_665 yes
N(1) Ni(1) N(1) 90.000(6) 3_655 1_555 2_665 yes
N(1) Co(1) N(1) 90.000(6) 1_555 1_555 4_565 yes
N(1) Co(1) N(1) 90.000(6) 1_555 1_555 3_655 yes
N(1) Co(1) N(1) 180.0 1_555 1_555 2_665 yes
N(1) Co(1) N(1) 180.0 4_565 1_555 3_655 yes
N(1) Co(1) N(1) 90.000(6) 4_565 1_555 2_665 yes
N(1) Co(1) N(1) 90.000(6) 3_655 1_555 2_665 yes
As(1) F(1) F(1) 115.841(1) 1_555 1_555 15_554 yes
As(1) F(1) F(2) 75.5897(4) 1_555 1_555 3_555 yes
As(1) F(1) F(3) 63.382(3) 1_555 1_555 5_554 yes
As(1) F(1) F(3) 78.137(1) 1_555 1_555 8_554 yes
F(1) F(1) F(2) 166.735(1) 15_554 1_555 3_555 yes
F(1) F(1) F(3) 78.935(5) 15_554 1_555 5_554 yes
F(1) F(1) F(3) 40.852(3) 15_554 1_555 8_554 yes
F(2) F(1) F(3) 113.382(4) 3_555 1_555 5_554 yes
F(2) F(1) F(3) 152.264(2) 3_555 1_555 8_554 yes
F(3) F(1) F(3) 44.771(2) 5_554 1_555 8_554 yes
As(1) F(2) F(1) 69.273(4) 1_555 1_555 4_555 yes
As(1) F(2) F(1) 69.273(4) 1_555 1_555 11_555 yes
F(1) F(2) F(1) 127.616(6) 4_555 1_555 11_555 yes
As(1) F(3) As(1) 123.315(3) 1_555 1_555 5_555 yes
As(1) F(3) F(1) 99.249(6) 1_555 1_555 5_555 yes
As(1) F(3) F(1) 156.352(2) 1_555 1_555 8_555 yes
As(1) F(3) F(1) 72.845(2) 1_555 1_555 10_555 yes
As(1) F(3) F(1) 60.795(3) 1_555 1_555 12_555 yes
As(1) F(3) F(3) 70.3855(3) 1_555 1_555 3_555 yes
As(1) F(3) F(3) 70.385(3) 1_555 1_555 4_555 yes
As(1) F(3) F(1) 60.795(2) 5_555 1_555 5_555 yes
As(1) F(3) F(1) 72.845(5) 5_555 1_555 8_555 yes
As(1) F(3) F(1) 156.3518(1) 5_555 1_555 10_555 yes
As(1) F(3) F(1) 99.249(2) 5_555 1_555 12_555 yes
As(1) F(3) F(3) 70.3855(3) 5_555 1_555 3_555 yes
As(1) F(3) F(3) 70.385(3) 5_555 1_555 4_555 yes
F(1) F(3) F(1) 104.085(7) 5_555 1_555 8_555 yes
F(1) F(3) F(1) 101.975(2) 5_555 1_555 10_555 yes
F(1) F(3) F(1) 139.6830(4) 5_555 1_555 12_555 yes
F(1) F(3) F(3) 111.520(2) 5_555 1_555 3_555 yes
F(1) F(3) F(3) 31.329(4) 5_555 1_555 4_555 yes
F(1) F(3) F(1) 98.295(3) 8_555 1_555 10_555 yes
F(1) F(3) F(1) 101.975(5) 8_555 1_555 12_555 yes
F(1) F(3) F(3) 103.8992(9) 8_555 1_555 3_555 yes
F(1) F(3) F(3) 133.223(4) 8_555 1_555 4_555 yes
F(1) F(3) F(1) 104.085(2) 10_555 1_555 12_555 yes
F(1) F(3) F(3) 133.2230(4) 10_555 1_555 3_555 yes
F(1) F(3) F(3) 103.899(2) 10_555 1_555 4_555 yes
F(1) F(3) F(3) 31.329(2) 12_555 1_555 3_555 yes
F(1) F(3) F(3) 111.520(3) 12_555 1_555 4_555 yes
F(3) F(3) F(3) 90.0 3_555 1_555 4_555 yes
Ni(1) N(1) C(1) 127.6(5) 1_555 1_555 1_555 yes
Ni(1) N(1) C(8) 127.3(5) 1_555 1_555 1_555 yes
C(1) N(1) C(8) 105.1(6) 1_555 1_555 1_555 yes
C(1) N(2) C(8) 120.3(6) 4_565 1_555 1_555 yes
N(1) C(1) N(2) 126.9(6) 1_555 1_555 3_655 yes
N(1) C(1) C(2) 111.4(6) 1_555 1_555 1_555 yes
N(2) C(1) C(2) 121.6(6) 3_655 1_555 1_555 yes
C(1) C(2) C(3) 133.0(7) 1_555 1_555 1_555 yes
C(1) C(2) C(7) 105.9(6) 1_555 1_555 1_555 yes
C(3) C(2) C(7) 121.1(7) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 118.1(7) 1_555 1_555 1_555 yes
C(2) C(3) H(3) 122.1(8) 1_555 1_555 1_555 no
C(4) C(3) H(3) 119.8(8) 1_555 1_555 1_555 no
C(3) C(4) C(5) 121.5(8) 1_555 1_555 1_555 yes
C(3) C(4) H(4) 119.9(8) 1_555 1_555 1_555 no
C(5) C(4) H(4) 118.7(8) 1_555 1_555 1_555 no
C(4) C(5) C(6) 120.1(7) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 122.8(8) 1_555 1_555 1_555 no
C(6) C(5) H(5) 117.1(8) 1_555 1_555 1_555 no
C(5) C(6) C(7) 118.1(7) 1_555 1_555 1_555 yes
C(5) C(6) H(6) 125.0(8) 1_555 1_555 1_555 no
C(7) C(6) H(6) 116.9(7) 1_555 1_555 1_555 no
C(2) C(7) C(6) 121.1(7) 1_555 1_555 1_555 yes
C(2) C(7) C(8) 106.7(6) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 132.1(7) 1_555 1_555 1_555 yes
N(1) C(8) N(2) 127.9(6) 1_555 1_555 1_555 yes
N(1) C(8) C(7) 110.8(6) 1_555 1_555 1_555 yes
N(2) C(8) C(7) 121.3(6) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As(1) F(1) 1.7789(1) 1_555 1_555 yes
As(1) F(1) 1.7789(1) 1_555 2_555 yes
As(1) F(1) 1.7789(1) 1_555 3_555 yes
As(1) F(1) 1.7789(1) 1_555 4_555 yes
As(1) F(1) 1.7789(1) 1_555 9_555 yes
As(1) F(1) 1.7789(1) 1_555 10_555 yes
As(1) F(1) 1.7789(1) 1_555 11_555 yes
As(1) F(1) 1.7789(1) 1_555 12_555 yes
As(1) F(2) 1.8422(2) 1_555 1_555 yes
As(1) F(2) 1.8422(2) 1_555 2_555 yes
As(1) F(2) 1.842 1_555 3_555 yes
As(1) F(2) 1.842 1_555 4_555 yes
As(1) F(3) 1.822 1_555 1_555 yes
As(1) F(3) 1.822 1_555 2_555 yes
As(1) F(3) 1.822 1_555 3_555 yes
As(1) F(3) 1.822 1_555 4_555 yes
As(1) F(3) 1.822 1_555 5_554 yes
As(1) F(3) 1.822 1_555 6_554 yes
As(1) F(3) 1.822 1_555 7_554 yes
As(1) F(3) 1.822 1_555 8_554 yes
Ni(1) N(1) 1.892(5) 1_555 1_555 yes
Ni(1) N(1) 1.892(5) 1_555 4_565 yes
Ni(1) N(1) 1.892(5) 1_555 3_655 yes
Ni(1) N(1) 1.892(5) 1_555 2_665 yes
Co(1) N(1) 1.892(5) 1_555 1_555 yes
Co(1) N(1) 1.892(5) 1_555 4_565 yes
Co(1) N(1) 1.892(5) 1_555 3_655 yes
Co(1) N(1) 1.892(5) 1_555 2_665 yes
F(1) F(1) 1.366 1_555 15_554 yes
F(1) F(2) 1.095 1_555 3_555 yes
F(1) F(3) 1.6860(2) 1_555 5_554 yes
F(1) F(3) 0.903 1_555 8_554 yes
F(3) F(3) 1.223 1_555 3_555 yes
F(3) F(3) 1.2233(2) 1_555 4_555 yes
N(1) C(1) 1.394(8) 1_555 1_555 yes
N(1) C(8) 1.389(8) 1_555 1_555 yes
N(2) C(1) 1.341(9) 1_555 4_565 yes
N(2) C(8) 1.324(9) 1_555 1_555 yes
C(1) C(2) 1.458(10) 1_555 1_555 yes
C(2) C(3) 1.382(10) 1_555 1_555 yes
C(2) C(7) 1.387(10) 1_555 1_555 yes
C(3) C(4) 1.38(1) 1_555 1_555 yes
C(4) C(5) 1.40(1) 1_555 1_555 yes
C(5) C(6) 1.39(1) 1_555 1_555 yes
C(6) C(7) 1.390(10) 1_555 1_555 yes
C(7) C(8) 1.464(10) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
As(1) F(1) 2.6739(1) 1_555 7_555 ?
As(1) F(1) 2.6739(1) 1_555 8_555 ?
As(1) F(1) 2.6739(1) 1_555 16_554 ?
F(1) C(4) 3.106(8) 1_555 3_555 ?
F(1) F(1) 3.1655(2) 1_555 16_554 ?
F(2) C(4) 3.016(8) 1_555 4_555 ?
F(2) C(4) 3.059(9) 1_555 1_555 ?
F(2) C(3) 3.122(8) 1_555 1_555 ?
