#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:31:51 +0300 (Sun, 05 May 2024) $
#$Revision: 291557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/13/1571328.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_1571328
loop_
_publ_author_name
'Liu, Shuang'
'Huang, Yuhang'
'Wan, Jingmeng'
'Zheng, Jia-Jia'
'Krishna, Rajamani'
'Li, Yi'
'Ge, Kai'
'Tang, Jie'
'Duan, Jingui'
_publ_section_title
;
 Fine-regulation of gradient gate-opening in nanoporous crystals for
 sieving separation of ternary C3 hydrocarbons.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              6583
_journal_page_last               6588
_journal_paper_doi               10.1039/d3sc05489f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C24 H20 F6 Fe N8 O0 Zr'
_chemical_formula_weight         681.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2gpjsh
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-27 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.798(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.709(8)
_cell_length_b                   25.837(15)
_cell_length_c                   12.830(8)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.812
_cell_measurement_theta_min      2.962
_cell_volume                     4020(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_av_unetI/netI     0.2129
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18884
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.303
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.483
_refine_diff_density_min         -2.636
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6912
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.2202
_refine_ls_R_factor_gt           0.1532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1866P)²+0.0344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3496
_refine_ls_wR_factor_ref         0.3803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3391
_reflns_number_total             6912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05489f2.cif
_cod_data_source_block           as_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1571326--1571329.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571328
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.924
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5432(15) 0.1311(5) 1.1744(13) 0.038(4) Uani 1 1 d . . . . .
H1 H 0.507057 0.119530 1.215919 0.046 Uiso 1 1 calc R U . . .
C2 C 0.596(2) 0.1797(7) 1.0806(19) 0.073(7) Uani 1 1 d . . . . .
H2 H 0.603821 0.208795 1.042114 0.088 Uiso 1 1 calc R U . . .
C3 C 0.640(2) 0.1302(7) 1.076(2) 0.100(10) Uani 1 1 d . . . . .
H3 H 0.683519 0.119948 1.041960 0.120 Uiso 1 1 calc R U . . .
C4 C 0.6090(13) 0.0458(5) 1.1530(13) 0.034(4) Uani 1 1 d . . . . .
C5 C 0.5855(17) 0.0229(6) 1.2344(15) 0.054(5) Uani 1 1 d . U . . .
H5 H 0.566011 0.042924 1.282155 0.065 Uiso 1 1 calc R U . . .
C6 C 0.5910(17) -0.0311(6) 1.2451(15) 0.055(5) Uani 1 1 d . . . . .
H6 H 0.569662 -0.046874 1.296461 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6261(14) -0.0607(5) 1.1835(12) 0.033(4) Uani 1 1 d . U . . .
C8 C 0.6530(17) -0.0375(6) 1.1033(15) 0.053(5) Uani 1 1 d . . . . .
H8 H 0.677384 -0.057184 1.059279 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6429(15) 0.0161(6) 1.0897(13) 0.043(4) Uani 1 1 d . U . . .
H9 H 0.660105 0.031883 1.035155 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5776(15) -0.1438(5) 1.2390(13) 0.041(4) Uani 1 1 d . U . . .
H10 H 0.531676 -0.129073 1.266003 0.050 Uiso 1 1 calc R U . . .
N4 N 0.5945(10) -0.1936(4) 1.2419(9) 0.030(3) Uani 1 1 d . . . . .
C12 C 0.6929(19) -0.1500(6) 1.1708(17) 0.067(7) Uani 1 1 d . . . . .
H12 H 0.738259 -0.142461 1.136901 0.080 Uiso 1 1 calc R U . . .
C13 C 0.2395(12) 0.2447(5) 0.9885(11) 0.027(3) Uani 1 1 d . U . . .
H13 H 0.253340 0.277082 0.966814 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1485(13) 0.1727(6) 0.9858(11) 0.035(4) Uani 1 1 d . . . . .
H14 H 0.093652 0.147711 0.964637 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2531(13) 0.1737(5) 1.0859(13) 0.033(4) Uani 1 1 d . . . . .
H15 H 0.280571 0.148122 1.143477 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0600(15) 0.2306(6) 0.8171(13) 0.041(4) Uani 1 1 d . . . . .
C17 C 0.0715(15) 0.2716(7) 0.7506(14) 0.056(5) Uani 1 1 d . . . . .
H17 H 0.137255 0.290071 0.780789 0.067 Uiso 1 1 calc R U . . .
C18 C -0.0129(13) 0.2846(7) 0.6421(12) 0.046(5) Uani 1 1 d . . . . .
H18 H -0.001179 0.309263 0.596286 0.055 Uiso 1 1 calc R U . . .
C19 C -0.1151(12) 0.2615(6) 0.6005(11) 0.030(3) Uani 1 1 d . . . . .
C20 C -0.1287(17) 0.2247(8) 0.6652(15) 0.070(7) Uani 1 1 d . . . . .
H20 H -0.196645 0.208130 0.636185 0.084 Uiso 1 1 calc R U . . .
C21 C -0.0444(15) 0.2102(7) 0.7752(15) 0.053(5) Uani 1 1 d . U . . .
H21 H -0.058825 0.186547 0.820903 0.063 Uiso 1 1 calc R U . . .
C22 C -0.2119(15) 0.3188(6) 0.4228(13) 0.043(5) Uani 1 1 d . . . . .
H22 H -0.162354 0.346228 0.443628 0.052 Uiso 1 1 calc R U . . .
C23 C -0.3055(14) 0.3150(5) 0.3247(13) 0.038(4) Uani 1 1 d . . . . .
H23 H -0.332325 0.340173 0.266170 0.045 Uiso 1 1 calc R U . . .
C24 C -0.3004(15) 0.2470(6) 0.4213(14) 0.046(5) Uani 1 1 d . . . . .
H24 H -0.321680 0.217021 0.445452 0.055 Uiso 1 1 calc R U . . .
F1 F 0.3106(8) 0.3431(3) 0.8812(8) 0.053(3) Uani 1 1 d . . . . .
F2 F 0.4819(8) 0.2914(3) 1.0670(7) 0.042(2) Uani 1 1 d . . . . .
F3 F 0.4734(10) 0.4011(3) 1.0747(8) 0.066(3) Uani 1 1 d . . . . .
F4 F 0.4567(8) 0.4085(3) 0.8474(7) 0.044(2) Uani 1 1 d . . . . .
F5 F 0.6368(10) 0.3487(4) 1.0310(9) 0.075(3) Uani 1 1 d . . . . .
Fe1 Fe 0.47516(18) 0.24469(7) 1.19939(16) 0.0260(6) Uani 1 1 d . . . . .
N1 N 0.5456(11) 0.1801(4) 1.1431(9) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.5988(12) 0.1019(4) 1.1382(11) 0.041(4) Uani 1 1 d . . . . .
N3 N 0.6304(11) -0.1155(4) 1.1947(9) 0.028(3) Uani 1 1 d . . . . .
C11 C 0.6764(17) -0.1974(6) 1.2057(17) 0.064(6) Uani 1 1 d . . . . .
H11 H 0.713403 -0.227547 1.205565 0.076 Uiso 1 1 calc R U . . .
N5 N 0.3100(10) 0.2193(4) 1.0858(9) 0.025(3) Uani 1 1 d . U . . .
N6 N 0.1471(12) 0.2178(5) 0.9265(9) 0.038(3) Uani 1 1 d . . . . .
N7 N -0.2001(10) 0.2750(4) 0.4895(9) 0.029(3) Uani 1 1 d . U . . .
N8 N -0.3575(12) 0.2702(5) 0.3194(12) 0.044(4) Uani 1 1 d . . . . .
F6 F 0.4753(7) 0.1991(3) 1.3386(7) 0.037(2) Uani 1 1 d . . . . .
Zr1 Zr 0.47084(13) 0.35115(5) 0.95769(11) 0.0250(4) 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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'
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 C1 N1 109.9(12) . . ?
N2 C1 H1 125.0 . . ?
N1 C1 H1 125.0 . . ?
N1 C2 C3 113.0(16) . . ?
N1 C2 H2 123.5 . . ?
C3 C2 H2 123.5 . . ?
N2 C3 C2 99.2(16) . . ?
N2 C3 H3 130.4 . . ?
C2 C3 H3 130.4 . . ?
C9 C4 C5 119.1(14) . . ?
C9 C4 N2 121.8(13) . . ?
C5 C4 N2 119.1(14) . . ?
C4 C5 C6 119.0(16) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 121.9(14) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 119.1(14) . . ?
C6 C7 N3 121.2(13) . . ?
C8 C7 N3 119.6(12) . . ?
C7 C8 C9 118.6(14) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C4 C9 C8 122.2(14) . . ?
C4 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
N4 C10 N3 115.5(15) . . ?
N4 C10 H10 122.2 . . ?
N3 C10 H10 122.2 . . ?
C10 N4 C11 102.6(13) . . ?
C10 N4 Fe1 129.4(11) . 2_647 ?
C11 N4 Fe1 127.8(10) . 2_647 ?
C11 C12 N3 107.2(14) . . ?
C11 C12 H12 126.4 . . ?
N3 C12 H12 126.4 . . ?
N6 C13 N5 111.9(12) . . ?
N6 C13 H13 124.0 . . ?
N5 C13 H13 124.0 . . ?
N6 C14 C15 103.4(14) . . ?
N6 C14 H14 128.3 . . ?
C15 C14 H14 128.3 . . ?
N5 C15 C14 110.0(13) . . ?
N5 C15 H15 125.0 . . ?
C14 C15 H15 125.0 . . ?
C21 C16 C17 116.0(16) . . ?
C21 C16 N6 123.3(14) . . ?
C17 C16 N6 120.0(15) . . ?
C18 C17 C16 121.1(18) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.6(15) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 118.7(15) . . ?
C20 C19 N7 121.3(15) . . ?
C18 C19 N7 119.9(13) . . ?
C19 C20 C21 122.0(17) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C20 120.8(16) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 N7 108.1(13) . . ?
C23 C22 H22 125.9 . . ?
N7 C22 H22 125.9 . . ?
C22 C23 N8 111.7(14) . . ?
C22 C23 H23 124.1 . . ?
N8 C23 H23 124.1 . . ?
N8 C24 N7 109.5(13) . . ?
N8 C24 H24 125.3 . . ?
N7 C24 H24 125.3 . . ?
Zr1 F2 Fe1 164.3(4) . . ?
F2 Fe1 F6 177.4(4) . . ?
F2 Fe1 N5 93.3(4) . . ?
F6 Fe1 N5 89.3(4) . . ?
F2 Fe1 N4 92.9(4) . 2_657 ?
F6 Fe1 N4 86.8(4) . 2_657 ?
N5 Fe1 N4 88.0(4) . 2_657 ?
F2 Fe1 N8 88.2(4) . 1_656 ?
F6 Fe1 N8 89.2(4) . 1_656 ?
N5 Fe1 N8 178.3(4) . 1_656 ?
N4 Fe1 N8 91.2(5) 2_657 1_656 ?
F2 Fe1 N1 88.8(3) . . ?
F6 Fe1 N1 91.6(3) . . ?
N5 Fe1 N1 91.8(4) . . ?
N4 Fe1 N1 178.3(4) 2_657 . ?
N8 Fe1 N1 89.0(5) 1_656 . ?
C2 N1 C1 106.2(13) . . ?
C2 N1 Fe1 131.0(11) . . ?
C1 N1 Fe1 122.8(9) . . ?
C1 N2 C3 111.3(14) . . ?
C1 N2 C4 124.5(12) . . ?
C3 N2 C4 124.0(14) . . ?
C10 N3 C12 105.1(12) . . ?
C10 N3 C7 125.9(12) . . ?
C12 N3 C7 128.9(13) . . ?
C12 C11 N4 109.1(13) . . ?
C12 C11 H11 125.4 . . ?
N4 C11 H11 125.4 . . ?
C13 N5 C15 104.5(12) . . ?
C13 N5 Fe1 123.9(9) . . ?
C15 N5 Fe1 131.5(9) . . ?
C13 N6 C14 110.1(12) . . ?
C13 N6 C16 127.4(12) . . ?
C14 N6 C16 122.5(13) . . ?
C22 N7 C19 129.4(13) . . ?
C22 N7 C24 103.5(12) . . ?
C19 N7 C24 126.9(12) . . ?
C24 N8 C23 106.7(14) . . ?
C24 N8 Fe1 120.4(11) . 1_454 ?
C23 N8 Fe1 130.8(12) . 1_454 ?
Zr1 F6 Fe1 173.4(4) 4_566 . ?
F1 Zr1 F3 94.0(5) . . ?
F1 Zr1 F4 90.5(4) . . ?
F3 Zr1 F4 90.9(4) . . ?
F1 Zr1 F5 171.8(4) . . ?
F3 Zr1 F5 92.9(5) . . ?
F4 Zr1 F5 94.0(4) . . ?
F1 Zr1 F6 88.6(4) . 4_565 ?
F3 Zr1 F6 177.3(4) . 4_565 ?
F4 Zr1 F6 88.2(3) . 4_565 ?
F5 Zr1 F6 84.7(4) . 4_565 ?
F1 Zr1 F2 88.3(4) . . ?
F3 Zr1 F2 90.2(3) . . ?
F4 Zr1 F2 178.4(4) . . ?
F5 Zr1 F2 87.1(4) . . ?
F6 Zr1 F2 90.8(3) 4_565 . ?
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
C1 N2 1.302(18) . ?
C1 N1 1.332(16) . ?
C1 H1 0.9300 . ?
C2 N1 1.283(19) . ?
C2 C3 1.43(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C9 1.35(2) . ?
C4 C5 1.36(2) . ?
C4 N2 1.461(17) . ?
C5 C6 1.40(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.341(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.38(2) . ?
C7 N3 1.422(16) . ?
C8 C9 1.39(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N4 1.305(17) . ?
C10 N3 1.329(18) . ?
C10 H10 0.9300 . ?
N4 C11 1.405(19) . ?
N4 Fe1 2.166(11) 2_647 ?
C12 C11 1.36(2) . ?
C12 N3 1.367(19) . ?
C12 H12 0.9300 . ?
C13 N6 1.333(18) . ?
C13 N5 1.341(16) . ?
C13 H13 0.9300 . ?
C14 N6 1.389(18) . ?
C14 C15 1.41(2) . ?
C14 H14 0.9300 . ?
C15 N5 1.413(18) . ?
C15 H15 0.9300 . ?
C16 C21 1.38(2) . ?
C16 C17 1.42(2) . ?
C16 N6 1.39(2) . ?
C17 C18 1.37(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.38(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.33(2) . ?
C19 N7 1.400(16) . ?
C20 C21 1.40(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.32(2) . ?
C22 N7 1.382(18) . ?
C22 H22 0.9300 . ?
C23 N8 1.344(18) . ?
C23 H23 0.9300 . ?
C24 N8 1.314(19) . ?
C24 N7 1.435(19) . ?
C24 H24 0.9300 . ?
F1 Zr1 1.954(10) . ?
F2 Zr1 2.043(8) . ?
F2 Fe1 2.121(8) . ?
F3 Zr1 1.968(8) . ?
F4 Zr1 1.995(8) . ?
F5 Zr1 2.017(13) . ?
Fe1 F6 2.138(8) . ?
Fe1 N5 2.146(12) . ?
Fe1 N8 2.185(14) 1_656 ?
Fe1 N1 2.212(11) . ?
C11 H11 0.9300 . ?
F6 Zr1 2.028(8) 4_566 ?
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 C2 C3 N2 4(3) . . . . ?
C9 C4 C5 C6 -4(3) . . . . ?
N2 C4 C5 C6 177.4(17) . . . . ?
C4 C5 C6 C7 5(3) . . . . ?
C5 C6 C7 C8 -3(3) . . . . ?
C5 C6 C7 N3 -179.5(17) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
N3 C7 C8 C9 176.8(16) . . . . ?
C5 C4 C9 C8 1(3) . . . . ?
N2 C4 C9 C8 180.0(16) . . . . ?
C7 C8 C9 C4 1(3) . . . . ?
N3 C10 N4 C11 6.2(18) . . . . ?
N3 C10 N4 Fe1 -178.1(9) . . . 2_647 ?
N6 C14 C15 N5 1.4(15) . . . . ?
C21 C16 C17 C18 -9(3) . . . . ?
N6 C16 C17 C18 179.5(16) . . . . ?
C16 C17 C18 C19 7(3) . . . . ?
C17 C18 C19 C20 -3(3) . . . . ?
C17 C18 C19 N7 -179.7(15) . . . . ?
C18 C19 C20 C21 2(3) . . . . ?
N7 C19 C20 C21 179.1(16) . . . . ?
C17 C16 C21 C20 9(3) . . . . ?
N6 C16 C21 C20 179.5(17) . . . . ?
C19 C20 C21 C16 -6(3) . . . . ?
N7 C22 C23 N8 -1.4(19) . . . . ?
C3 C2 N1 C1 -6(3) . . . . ?
C3 C2 N1 Fe1 173.0(16) . . . . ?
N2 C1 N1 C2 4(2) . . . . ?
N2 C1 N1 Fe1 -174.3(11) . . . . ?
N1 C1 N2 C3 -2(2) . . . . ?
N1 C1 N2 C4 -177.2(14) . . . . ?
C2 C3 N2 C1 -1(3) . . . . ?
C2 C3 N2 C4 174.0(17) . . . . ?
C9 C4 N2 C1 163.0(17) . . . . ?
C5 C4 N2 C1 -18(3) . . . . ?
C9 C4 N2 C3 -12(3) . . . . ?
C5 C4 N2 C3 167(2) . . . . ?
N4 C10 N3 C12 -3(2) . . . . ?
N4 C10 N3 C7 -179.3(13) . . . . ?
C11 C12 N3 C10 -2(2) . . . . ?
C11 C12 N3 C7 174.3(16) . . . . ?
C6 C7 N3 C10 18(3) . . . . ?
C8 C7 N3 C10 -158.6(17) . . . . ?
C6 C7 N3 C12 -157.4(19) . . . . ?
C8 C7 N3 C12 26(3) . . . . ?
N3 C12 C11 N4 6(2) . . . . ?
C10 N4 C11 C12 -7(2) . . . . ?
Fe1 N4 C11 C12 177.2(13) 2_647 . . . ?
N6 C13 N5 C15 -2.8(15) . . . . ?
N6 C13 N5 Fe1 172.7(9) . . . . ?
C14 C15 N5 C13 0.7(15) . . . . ?
C14 C15 N5 Fe1 -174.3(9) . . . . ?
N5 C13 N6 C14 3.9(17) . . . . ?
N5 C13 N6 C16 -175.0(13) . . . . ?
C15 C14 N6 C13 -3.1(16) . . . . ?
C15 C14 N6 C16 175.8(13) . . . . ?
C21 C16 N6 C13 -159.7(17) . . . . ?
C17 C16 N6 C13 11(3) . . . . ?
C21 C16 N6 C14 22(2) . . . . ?
C17 C16 N6 C14 -168.1(15) . . . . ?
C23 C22 N7 C19 -179.5(13) . . . . ?
C23 C22 N7 C24 -3.0(16) . . . . ?
C20 C19 N7 C22 162.9(16) . . . . ?
C18 C19 N7 C22 -20(2) . . . . ?
C20 C19 N7 C24 -13(2) . . . . ?
C18 C19 N7 C24 163.8(15) . . . . ?
N8 C24 N7 C22 6.5(17) . . . . ?
N8 C24 N7 C19 -176.9(13) . . . . ?
N7 C24 N8 C23 -7.4(18) . . . . ?
N7 C24 N8 Fe1 -172.4(9) . . . 1_454 ?
C22 C23 N8 C24 6(2) . . . . ?
C22 C23 N8 Fe1 168.4(11) . . . 1_454 ?
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 -0.001 0.000 -0.023 900 399 ' '
2 -0.001 0.500 -0.031 900 399 ' '
