#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:01:29 +0200 (vie 05 de jun de 2020) $
#$Revision: 252836 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/42/7704288.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_7704288
loop_
_publ_author_name
'Biswas, Sachidulal'
'Bose, Suranjana'
'Debgupta, Joyashish'
'Das, Purak'
'Biswas, Achintesh N.'
_publ_section_title
;
 Redox-active ligand assisted electrocatalytic water oxidation by a
 mononuclear cobalt complex.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7155
_journal_page_last               7165
_journal_paper_doi               10.1039/d0dt00838a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C23 H20 Cl2 Co N5 O [+ 3(CH3OH)]'
_chemical_formula_sum            'C26 H32 Cl2 Co N5 O4'
_chemical_formula_weight         608.40
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                112.930(7)
_cell_angle_beta                 92.528(7)
_cell_angle_gamma                108.905(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7167(6)
_cell_length_b                   13.2069(8)
_cell_length_c                   13.7214(12)
_cell_measurement_reflns_used    2939
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1240
_cell_measurement_theta_min      3.7210
_cell_volume                     1349.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '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  0.0935
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7284
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
 The unit cell contains 3 methanol molecules which have been treated as a 
 diffuse contribution to the overall scattering without specific atom
 positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.870
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0899
_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)+(0.1260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2417
_reflns_number_gt                3277
_reflns_number_total             4725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt00838a2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7704287--7704288.cif.'
_cod_original_cell_volume        1349.76(17)
_cod_database_code               7704288
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.85395(7) 0.77283(5) 0.68836(5) 0.0408(3) Uani 1 1 d . . .
N2 N 1.0012(5) 0.8640(3) 0.8236(3) 0.0415(9) Uani 1 1 d . . .
N1 N 0.7999(5) 0.6481(4) 0.7361(3) 0.0456(10) Uani 1 1 d . . .
N4 N 1.0367(5) 0.7405(4) 0.6205(3) 0.0466(10) Uani 1 1 d . . .
O1 O 1.1911(5) 1.0507(3) 0.9339(3) 0.0596(10) Uani 1 1 d . . .
N5 N 0.6873(5) 0.8339(4) 0.7494(3) 0.0543(12) Uani 1 1 d . . .
N3 N 0.9315(6) 0.9150(3) 0.6638(3) 0.0477(10) Uani 1 1 d . . .
C11 C 1.0532(7) 1.0158(4) 0.7641(4) 0.0526(13) Uani 1 1 d . . .
H11A H 1.1560 1.0491 0.7434 0.063 Uiso 1 1 calc R . .
H11B H 1.0088 1.0776 0.7938 0.063 Uiso 1 1 calc R . .
C13 C 1.1041(7) 0.8131(4) 0.5727(4) 0.0489(12) Uani 1 1 d . . .
C8 C 1.0075(6) 0.8019(4) 0.8847(4) 0.0472(12) Uani 1 1 d . . .
C14 C 1.2403(7) 0.8085(6) 0.5271(4) 0.0626(15) Uani 1 1 d . . .
H14 H 1.2873 0.8602 0.4967 0.075 Uiso 1 1 calc R . .
C10 C 1.0893(6) 0.9781(4) 0.8503(4) 0.0494(13) Uani 1 1 d . . .
C3 C 0.7596(10) 0.4905(6) 0.8314(5) 0.077(2) Uani 1 1 d . . .
H3 H 0.7460 0.4365 0.8612 0.093 Uiso 1 1 calc R . .
C12 C 1.0119(7) 0.8889(5) 0.5688(4) 0.0566(14) Uani 1 1 d . . .
H12A H 1.0873 0.9620 0.5699 0.068 Uiso 1 1 calc R . .
H12B H 0.9291 0.8481 0.5029 0.068 Uiso 1 1 calc R . .
C2 C 0.6629(9) 0.4578(5) 0.7358(6) 0.0769(19) Uani 1 1 d . . .
H2 H 0.5815 0.3824 0.7016 0.092 Uiso 1 1 calc R . .
C17 C 1.1014(7) 0.6624(5) 0.6209(4) 0.0543(14) Uani 1 1 d . . .
H17 H 1.0539 0.6124 0.6529 0.065 Uiso 1 1 calc R . .
C7 C 1.1120(7) 0.8429(5) 0.9821(4) 0.0562(14) Uani 1 1 d . . .
H7 H 1.1890 0.9201 1.0143 0.067 Uiso 1 1 calc R . .
C1 C 0.6851(8) 0.5374(5) 0.6877(5) 0.0644(16) Uani 1 1 d . . .
H1 H 0.6192 0.5129 0.6215 0.077 Uiso 1 1 calc R . .
C16 C 1.2386(8) 0.6532(5) 0.5745(5) 0.0646(17) Uani 1 1 d . . .
H16 H 1.2833 0.5986 0.5758 0.078 Uiso 1 1 calc R . .
C6 C 1.0997(9) 0.7648(6) 1.0323(5) 0.0744(19) Uani 1 1 d . . .
H6 H 1.1697 0.7919 1.0976 0.089 Uiso 1 1 calc R . .
C4 C 0.8803(8) 0.6055(5) 0.8858(5) 0.0625(16) Uani 1 1 d . . .
C9 C 0.8963(7) 0.6825(5) 0.8352(4) 0.0513(13) Uani 1 1 d . . .
C18 C 0.7813(8) 0.9410(5) 0.6445(6) 0.0700(19) Uani 1 1 d . . .
H18A H 0.8129 1.0231 0.6565 0.084 Uiso 1 1 calc R . .
H18B H 0.7220 0.8911 0.5706 0.084 Uiso 1 1 calc R . .
C15 C 1.3058(8) 0.7281(6) 0.5266(5) 0.0686(17) Uani 1 1 d . . .
H15 H 1.3962 0.7233 0.4941 0.082 Uiso 1 1 calc R . .
C23 C 0.5953(7) 0.8029(6) 0.8148(5) 0.0673(17) Uani 1 1 d . . .
H23 H 0.6050 0.7433 0.8316 0.081 Uiso 1 1 calc R . .
C5 C 0.9867(10) 0.6506(6) 0.9862(5) 0.076(2) Uani 1 1 d . . .
H5 H 0.9801 0.6022 1.0214 0.092 Uiso 1 1 calc R . .
C19 C 0.6742(7) 0.9171(5) 0.7210(5) 0.0608(16) Uani 1 1 d . . .
C22 C 0.4850(9) 0.8553(8) 0.8593(7) 0.092(3) Uani 1 1 d . . .
H22 H 0.4245 0.8336 0.9069 0.111 Uiso 1 1 calc R . .
C21 C 0.4692(9) 0.9384(9) 0.8311(6) 0.097(3) Uani 1 1 d . . .
H21 H 0.3955 0.9746 0.8591 0.116 Uiso 1 1 calc R . .
C20 C 0.5610(9) 0.9714(6) 0.7606(6) 0.081(2) Uani 1 1 d . . .
H20 H 0.5480 1.0279 0.7401 0.097 Uiso 1 1 calc R . .
Cl1 Cl 0.68129(17) 0.65786(11) 0.52559(11) 0.0554(4) Uani 1 1 d . . .
Cl2 Cl 0.3913(3) 0.14876(17) 0.64026(18) 0.1123(9) Uani 1 1 d . . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 Co1 N1 84.00(16) . . ?
N2 Co1 N3 86.56(17) . . ?
N1 Co1 N3 170.54(16) . . ?
N2 Co1 N5 90.21(17) . . ?
N1 Co1 N5 95.5(2) . . ?
N3 Co1 N5 83.9(2) . . ?
N2 Co1 N4 89.59(17) . . ?
N1 Co1 N4 96.48(18) . . ?
N3 Co1 N4 84.11(19) . . ?
N5 Co1 N4 168.0(2) . . ?
N2 Co1 Cl1 177.73(12) . . ?
N1 Co1 Cl1 94.41(12) . . ?
N3 Co1 Cl1 95.04(12) . . ?
N5 Co1 Cl1 91.56(12) . . ?
N4 Co1 Cl1 88.99(11) . . ?
C10 N2 C8 126.7(4) . . ?
C10 N2 Co1 118.4(3) . . ?
C8 N2 Co1 114.8(3) . . ?
C1 N1 C9 118.2(5) . . ?
C1 N1 Co1 129.4(4) . . ?
C9 N1 Co1 112.4(3) . . ?
C17 N4 C13 119.5(5) . . ?
C17 N4 Co1 127.7(4) . . ?
C13 N4 Co1 112.8(3) . . ?
C23 N5 C19 120.3(5) . . ?
C23 N5 Co1 126.7(4) . . ?
C19 N5 Co1 113.0(4) . . ?
C12 N3 C18 112.4(4) . . ?
C12 N3 C11 111.1(4) . . ?
C18 N3 C11 110.7(4) . . ?
C12 N3 Co1 107.6(3) . . ?
C18 N3 Co1 105.9(4) . . ?
C11 N3 Co1 108.8(3) . . ?
C10 C11 N3 113.5(4) . . ?
C10 C11 H11A 108.9 . . ?
N3 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
N3 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N4 C13 C14 120.9(5) . . ?
N4 C13 C12 114.4(5) . . ?
C14 C13 C12 124.6(5) . . ?
C7 C8 N2 127.4(5) . . ?
C7 C8 C9 119.4(5) . . ?
N2 C8 C9 113.1(4) . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
O1 C10 N2 127.7(5) . . ?
O1 C10 C11 119.8(5) . . ?
N2 C10 C11 112.6(4) . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
N3 C12 C13 108.6(4) . . ?
N3 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
N3 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
N4 C17 C16 121.8(6) . . ?
N4 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N1 C1 C2 121.2(6) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C15 C16 C17 117.9(6) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C3 C4 C5 125.8(6) . . ?
C3 C4 C9 116.9(5) . . ?
C5 C4 C9 117.3(6) . . ?
N1 C9 C8 115.4(4) . . ?
N1 C9 C4 122.6(5) . . ?
C8 C9 C4 121.9(5) . . ?
C19 C18 N3 107.8(5) . . ?
C19 C18 H18A 110.1 . . ?
N3 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
N3 C18 H18B 110.1 . . ?
H18A C18 H18B 108.5 . . ?
C14 C15 C16 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N5 C23 C22 123.1(7) . . ?
N5 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N5 C19 C20 119.6(7) . . ?
N5 C19 C18 114.8(5) . . ?
C20 C19 C18 125.6(6) . . ?
C21 C22 C23 117.4(9) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C22 C21 C20 121.1(7) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C20 C19 118.4(7) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
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
Co1 N2 1.895(4) . ?
Co1 N1 1.931(4) . ?
Co1 N3 1.947(4) . ?
Co1 N5 1.950(4) . ?
Co1 N4 1.962(4) . ?
Co1 Cl1 2.2668(13) . ?
N2 C10 1.339(7) . ?
N2 C8 1.393(6) . ?
N1 C1 1.348(7) . ?
N1 C9 1.390(6) . ?
N4 C17 1.328(6) . ?
N4 C13 1.361(7) . ?
O1 C10 1.235(6) . ?
N5 C23 1.324(8) . ?
N5 C19 1.335(7) . ?
N3 C12 1.482(7) . ?
N3 C18 1.495(7) . ?
N3 C11 1.523(6) . ?
C11 C10 1.507(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.373(8) . ?
C13 C12 1.486(7) . ?
C8 C7 1.384(7) . ?
C8 C9 1.415(7) . ?
C14 C15 1.357(8) . ?
C14 H14 0.9300 . ?
C3 C2 1.358(9) . ?
C3 C4 1.408(9) . ?
C3 H3 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C2 C1 1.413(9) . ?
C2 H2 0.9300 . ?
C17 C16 1.396(9) . ?
C17 H17 0.9300 . ?
C7 C6 1.427(8) . ?
C7 H7 0.9300 . ?
C1 H1 0.9300 . ?
C16 C15 1.385(9) . ?
C16 H16 0.9300 . ?
C6 C5 1.373(10) . ?
C6 H6 0.9300 . ?
C4 C5 1.415(9) . ?
C4 C9 1.416(8) . ?
C18 C19 1.493(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C15 H15 0.9300 . ?
C23 C22 1.390(9) . ?
C23 H23 0.9300 . ?
C5 H5 0.9300 . ?
C19 C20 1.408(9) . ?
C22 C21 1.341(12) . ?
C22 H22 0.9300 . ?
C21 C20 1.392(12) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Co1 N2 C10 -177.7(4) . . . . ?
N3 Co1 N2 C10 1.6(4) . . . . ?
N5 Co1 N2 C10 -82.3(4) . . . . ?
N4 Co1 N2 C10 85.7(4) . . . . ?
Cl1 Co1 N2 C10 137(3) . . . . ?
N1 Co1 N2 C8 3.4(4) . . . . ?
N3 Co1 N2 C8 -177.3(4) . . . . ?
N5 Co1 N2 C8 98.9(4) . . . . ?
N4 Co1 N2 C8 -93.1(4) . . . . ?
Cl1 Co1 N2 C8 -42(4) . . . . ?
N2 Co1 N1 C1 175.9(5) . . . . ?
N3 Co1 N1 C1 171.8(10) . . . . ?
N5 Co1 N1 C1 86.3(5) . . . . ?
N4 Co1 N1 C1 -95.2(5) . . . . ?
Cl1 Co1 N1 C1 -5.7(5) . . . . ?
N2 Co1 N1 C9 -3.6(4) . . . . ?
N3 Co1 N1 C9 -7.8(12) . . . . ?
N5 Co1 N1 C9 -93.3(4) . . . . ?
N4 Co1 N1 C9 85.3(4) . . . . ?
Cl1 Co1 N1 C9 174.8(3) . . . . ?
N2 Co1 N4 C17 78.8(4) . . . . ?
N1 Co1 N4 C17 -5.1(4) . . . . ?
N3 Co1 N4 C17 165.4(4) . . . . ?
N5 Co1 N4 C17 167.9(6) . . . . ?
Cl1 Co1 N4 C17 -99.4(4) . . . . ?
N2 Co1 N4 C13 -98.2(3) . . . . ?
N1 Co1 N4 C13 177.9(3) . . . . ?
N3 Co1 N4 C13 -11.6(3) . . . . ?
N5 Co1 N4 C13 -9.2(9) . . . . ?
Cl1 Co1 N4 C13 83.5(3) . . . . ?
N2 Co1 N5 C23 -75.0(5) . . . . ?
N1 Co1 N5 C23 9.0(5) . . . . ?
N3 Co1 N5 C23 -161.5(5) . . . . ?
N4 Co1 N5 C23 -164.0(6) . . . . ?
Cl1 Co1 N5 C23 103.6(5) . . . . ?
N2 Co1 N5 C19 103.3(4) . . . . ?
N1 Co1 N5 C19 -172.7(3) . . . . ?
N3 Co1 N5 C19 16.8(4) . . . . ?
N4 Co1 N5 C19 14.3(9) . . . . ?
Cl1 Co1 N5 C19 -78.1(3) . . . . ?
N2 Co1 N3 C12 117.6(3) . . . . ?
N1 Co1 N3 C12 121.7(10) . . . . ?
N5 Co1 N3 C12 -151.8(3) . . . . ?
N4 Co1 N3 C12 27.7(3) . . . . ?
Cl1 Co1 N3 C12 -60.8(3) . . . . ?
N2 Co1 N3 C18 -122.0(4) . . . . ?
N1 Co1 N3 C18 -117.8(10) . . . . ?
N5 Co1 N3 C18 -31.4(4) . . . . ?
N4 Co1 N3 C18 148.1(4) . . . . ?
Cl1 Co1 N3 C18 59.6(4) . . . . ?
N2 Co1 N3 C11 -2.9(3) . . . . ?
N1 Co1 N3 C11 1.2(12) . . . . ?
N5 Co1 N3 C11 87.7(4) . . . . ?
N4 Co1 N3 C11 -92.8(3) . . . . ?
Cl1 Co1 N3 C11 178.7(3) . . . . ?
C12 N3 C11 C10 -114.5(5) . . . . ?
C18 N3 C11 C10 119.8(5) . . . . ?
Co1 N3 C11 C10 3.8(6) . . . . ?
C17 N4 C13 C14 -1.5(7) . . . . ?
Co1 N4 C13 C14 175.8(4) . . . . ?
C17 N4 C13 C12 174.7(4) . . . . ?
Co1 N4 C13 C12 -7.9(5) . . . . ?
C10 N2 C8 C7 -4.0(9) . . . . ?
Co1 N2 C8 C7 174.7(5) . . . . ?
C10 N2 C8 C9 178.8(5) . . . . ?
Co1 N2 C8 C9 -2.5(6) . . . . ?
N4 C13 C14 C15 2.0(8) . . . . ?
C12 C13 C14 C15 -173.8(5) . . . . ?
C8 N2 C10 O1 -0.9(9) . . . . ?
Co1 N2 C10 O1 -179.6(4) . . . . ?
C8 N2 C10 C11 179.0(5) . . . . ?
Co1 N2 C10 C11 0.3(6) . . . . ?
N3 C11 C10 O1 177.2(5) . . . . ?
N3 C11 C10 N2 -2.8(7) . . . . ?
C18 N3 C12 C13 -154.1(4) . . . . ?
C11 N3 C12 C13 81.1(5) . . . . ?
Co1 N3 C12 C13 -37.9(5) . . . . ?
N4 C13 C12 N3 30.5(6) . . . . ?
C14 C13 C12 N3 -153.4(5) . . . . ?
C4 C3 C2 C1 1.9(11) . . . . ?
C13 N4 C17 C16 0.8(7) . . . . ?
Co1 N4 C17 C16 -176.1(4) . . . . ?
N2 C8 C7 C6 -179.7(5) . . . . ?
C9 C8 C7 C6 -2.7(8) . . . . ?
C9 N1 C1 C2 -0.2(9) . . . . ?
Co1 N1 C1 C2 -179.8(5) . . . . ?
C3 C2 C1 N1 -1.3(11) . . . . ?
N4 C17 C16 C15 -0.5(8) . . . . ?
C8 C7 C6 C5 -0.1(10) . . . . ?
C2 C3 C4 C5 179.1(7) . . . . ?
C2 C3 C4 C9 -1.0(10) . . . . ?
C1 N1 C9 C8 -176.4(5) . . . . ?
Co1 N1 C9 C8 3.2(6) . . . . ?
C1 N1 C9 C4 1.1(8) . . . . ?
Co1 N1 C9 C4 -179.2(5) . . . . ?
C7 C8 C9 N1 -178.0(5) . . . . ?
N2 C8 C9 N1 -0.6(7) . . . . ?
C7 C8 C9 C4 4.4(8) . . . . ?
N2 C8 C9 C4 -178.1(5) . . . . ?
C3 C4 C9 N1 -0.5(9) . . . . ?
C5 C4 C9 N1 179.4(6) . . . . ?
C3 C4 C9 C8 176.8(6) . . . . ?
C5 C4 C9 C8 -3.3(9) . . . . ?
C12 N3 C18 C19 157.1(5) . . . . ?
C11 N3 C18 C19 -77.9(6) . . . . ?
Co1 N3 C18 C19 39.9(5) . . . . ?
C13 C14 C15 C16 -1.8(8) . . . . ?
C17 C16 C15 C14 1.0(8) . . . . ?
C19 N5 C23 C22 -1.7(9) . . . . ?
Co1 N5 C23 C22 176.5(5) . . . . ?
C7 C6 C5 C4 1.2(11) . . . . ?
C3 C4 C5 C6 -179.6(7) . . . . ?
C9 C4 C5 C6 0.5(10) . . . . ?
C23 N5 C19 C20 -0.4(8) . . . . ?
Co1 N5 C19 C20 -178.8(4) . . . . ?
C23 N5 C19 C18 -178.3(5) . . . . ?
Co1 N5 C19 C18 3.3(6) . . . . ?
N3 C18 C19 N5 -29.1(7) . . . . ?
N3 C18 C19 C20 153.1(5) . . . . ?
N5 C23 C22 C21 2.1(10) . . . . ?
C23 C22 C21 C20 -0.6(10) . . . . ?
C22 C21 C20 C19 -1.3(10) . . . . ?
N5 C19 C20 C21 1.8(8) . . . . ?
C18 C19 C20 C21 179.5(6) . . . . ?
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 1.000 353 55 ' '
