#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:13:07 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132508.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_4132508
loop_
_publ_author_name
'Shing, Ka-Pan'
'Cao, Bei'
'Liu, Yungen'
'Lee, Hung Kay'
'Li, Ming-De'
'Phillips, David Lee'
'Chang, Xiao-Yong'
'Che, Chi-Ming'
_publ_section_title
;
 Arylruthenium(III) Porphyrin-Catalyzed C-H Oxidation and Epoxidation at
 Room Temperature and [RuV(Por)(O)(Ph)] Intermediate by
 Spectroscopic Analysis and Density Functional Theory Calculations.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7032
_journal_page_last               7042
_journal_paper_doi               10.1021/jacs.8b04470
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C50 H27 F8 N4 O Ru, H2 O'
_chemical_formula_sum            'C50 H29 F8 N4 O2 Ru'
_chemical_formula_weight         970.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.0865(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0727(13)
_cell_length_b                   12.7833(8)
_cell_length_c                   20.2135(13)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.10
_cell_measurement_theta_min      4.17
_cell_volume                     4901.6(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28785
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.467
_diffrn_reflns_theta_min         4.170
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.207
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.5067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0964 after correction.
The Ratio of minimum to maximum transmission is 0.6730.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       plate
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0688P)²+31.2264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3915
_reflns_number_total             4289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b04470_si_003.cif
_cod_data_source_block           complex_2
_cod_database_code               4132508
_shelxl_version_number           2013-4
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2A-F2
 2.12 with sigma of 0.04
 H1A-O2
 1.98 with sigma of 0.04
 C22-C17 \\sim C22A-C17A \\sim C18A-C17A \\sim C18-C17
 with sigma of 0.02
3. Rigid bond restraints
 C23, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C23 \\sim C28: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C17A) = Uanis(C17)
Uanis(C22A) = Uanis(C22)
Uanis(C21A) = Uanis(C21)
Uanis(C20A) = Uanis(C20)
Uanis(C19A) = Uanis(C19)
Uanis(C18A) = Uanis(C18)
Uanis(F3A) = Uanis(F3)
Uanis(C23) = Uanis(O1)
Uanis(C28) = Uanis(C24)
Uanis(C27) = Uanis(C25)
Uanis(F4A) = Uanis(F4)
5. Others
 Sof(F3)=Sof(F4)=Sof(C17)=Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=
 Sof(C21)=Sof(H21)=Sof(C22)=1-FVAR(1)
 Sof(F3A)=Sof(F4A)=Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=
 Sof(C21A)=Sof(H21A)=Sof(C22A)=FVAR(1)
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5) O2(0.5) H2A(0.5) H2B(0.5) C24(0.5)
 H24(0.5) C23(0.5) C28(0.5) H28(0.5) C27(0.5) H27(0.5) C26(0.5) H26(0.5)
 C25(0.5) H25(0.5)
6.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C19(H19),
 C20(H20), C21(H21), C24(H24), C28(H28), C27(H27), C26(H26), C25(H25),
 C19A(H19A), C20A(H20A), C21A(H21A)
6.c Fitted hexagon refined as free rotating group:
 C24(C23,C28,C27,C26,C25)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ru1 Ru 0.2500 0.7500 0.0000 0.02381(6) Uani 1 2 d S T P . .
F1 F 0.28223(12) 1.13792(15) 0.12730(12) 0.0744(7) Uani 1 1 d . . . . .
F2 F 0.33352(16) 0.8516(2) 0.27931(11) 0.0917(9) Uani 1 1 d D . . . .
F3 F 0.48271(14) 0.9289(2) -0.04105(17) 0.0644(7) Uani 0.612(2) 1 d . . . A 2
F4 F 0.51676(17) 0.5886(3) 0.0538(3) 0.0867(13) Uani 0.612(2) 1 d . . . A 2
F3A F 0.4831(2) 0.8904(4) -0.0629(3) 0.0644(7) Uani 0.388(2) 1 d . . . A 1
F4A F 0.5264(3) 0.6159(4) 0.0939(4) 0.0867(13) Uani 0.388(2) 1 d . . . A 1
O1 O 0.27418(18) 0.6169(3) 0.07522(19) 0.0421(6) Uani 0.5 1 d . . . B 2
H1A H 0.2896 0.6098 0.1306 0.063 Uiso 0.5 1 d DG . . B 2
H1B H 0.2814 0.5337 0.0587 0.063 Uiso 0.5 1 d G . . B 2
O2 O 0.3556(6) 0.6451(7) 0.2233(5) 0.170(4) Uani 0.5 1 d D . . C 2
H2A H 0.3376 0.6992 0.2351 0.255 Uiso 0.5 1 d DG . . C 2
H2B H 0.3964 0.6598 0.2219 0.255 Uiso 0.5 1 d G . . C 2
N1 N 0.19353(10) 0.81724(16) 0.05583(10) 0.0287(5) Uani 1 1 d . . . . .
N2 N 0.33841(10) 0.82553(16) 0.05972(10) 0.0310(5) Uani 1 1 d . . . . .
C1 C 0.10304(13) 0.8697(2) 0.09409(13) 0.0378(6) Uani 1 1 d . . . . .
H1 H 0.0571 0.8763 0.0974 0.045 Uiso 1 1 calc R . . . .
C2 C 0.16184(13) 0.9171(2) 0.13540(13) 0.0379(6) Uani 1 1 d . . . . .
H2 H 0.1650 0.9630 0.1733 0.045 Uiso 1 1 calc R . . . .
C3 C 0.21906(12) 0.88561(19) 0.11167(12) 0.0321(6) Uani 1 1 d . . . . .
C4 C 0.28888(13) 0.9192(2) 0.13940(12) 0.0347(6) Uani 1 1 d . . . . .
C5 C 0.34413(13) 0.8915(2) 0.11588(12) 0.0335(6) Uani 1 1 d . . . . .
C6 C 0.41594(14) 0.9253(2) 0.14608(14) 0.0423(7) Uani 1 1 d . . . . .
H6 H 0.4339 0.9710 0.1849 0.051 Uiso 1 1 calc R . . . .
C7 C 0.45317(13) 0.8799(2) 0.10899(14) 0.0411(7) Uani 1 1 d . . . . .
H7 H 0.5022 0.8879 0.1169 0.049 Uiso 1 1 calc R . . . .
C8 C 0.40498(12) 0.8175(2) 0.05551(13) 0.0330(6) Uani 1 1 d . . . . .
C9 C 0.42321(13) 0.75618(19) 0.00660(14) 0.0317(6) Uani 1 1 d . . . . .
C10 C 0.37749(12) 0.69263(19) -0.04422(12) 0.0307(6) Uani 1 1 d . . . . .
C11 C 0.30583(14) 0.9912(2) 0.20106(14) 0.0432(7) Uani 1 1 d . U . . .
C12 C 0.30149(16) 1.0995(3) 0.19358(17) 0.0540(8) Uani 1 1 d . U . . .
C13 C 0.3134(2) 1.1679(3) 0.2482(2) 0.0764(11) Uani 1 1 d . U . . .
H13 H 0.3072 1.2411 0.2404 0.092 Uiso 1 1 calc R . . . .
C14 C 0.3344(2) 1.1274(3) 0.3140(2) 0.0826(11) Uani 1 1 d . U . . .
H14 H 0.3433 1.1739 0.3526 0.099 Uiso 1 1 calc R . . . .
C15 C 0.3435(2) 1.0191(4) 0.32726(19) 0.0790(11) Uani 1 1 d . U . . .
H15 H 0.3597 0.9914 0.3734 0.095 Uiso 1 1 calc R . . . .
C16 C 0.32744(18) 0.9564(3) 0.26910(16) 0.0606(9) Uani 1 1 d . U . . .
C17 C 0.4976(2) 0.7590(3) 0.0090(3) 0.0390(7) Uani 0.612(2) 1 d D . . A 2
C18 C 0.5244(2) 0.8456(4) -0.0136(2) 0.0434(9) Uani 0.612(2) 1 d D . . A 2
C19 C 0.5930(2) 0.8545(5) -0.0132(3) 0.0520(11) Uani 0.612(2) 1 d . . . A 2
H19 H 0.6086 0.9145 -0.0317 0.062 Uiso 0.612(2) 1 calc R . . A 2
C20 C 0.6385(3) 0.7715(5) 0.0154(3) 0.0590(12) Uani 0.612(2) 1 d . U . A 2
H20 H 0.6872 0.7772 0.0209 0.071 Uiso 0.612(2) 1 calc R . . A 2
C21 C 0.6124(3) 0.6804(5) 0.0358(3) 0.0637(16) Uani 0.612(2) 1 d . . . A 2
H21 H 0.6423 0.6215 0.0517 0.076 Uiso 0.612(2) 1 calc R . . A 2
C22 C 0.5433(2) 0.6765(4) 0.0327(3) 0.0535(13) Uani 0.612(2) 1 d D . . A 2
C24 C 0.27857(12) 0.51744(17) 0.04867(11) 0.0335(8) Uani 0.5 1 d . . . B 1
H24 H 0.2608 0.5006 0.0003 0.040 Uiso 0.5 1 calc R . . B 1
C23 C 0.28245(18) 0.62126(17) 0.07005(13) 0.0421(6) Uani 0.5 1 d G U . B 1
C28 C 0.3085(2) 0.6458(2) 0.14088(14) 0.0335(8) Uani 0.5 1 d G U . B 1
H28 H 0.3111 0.7168 0.1555 0.040 Uiso 0.5 1 calc R . . B 1
C27 C 0.3306(2) 0.5666(3) 0.19032(12) 0.0402(10) Uani 0.5 1 d G . . B 1
H27 H 0.3484 0.5834 0.2387 0.048 Uiso 0.5 1 calc R . . B 1
C26 C 0.3268(2) 0.4628(2) 0.16895(12) 0.0611(18) Uani 0.5 1 d G . . B 1
H26 H 0.3419 0.4086 0.2027 0.073 Uiso 0.5 1 calc R . . B 1
C25 C 0.30073(18) 0.43820(17) 0.09812(13) 0.0402(10) Uani 0.5 1 d G . . B 1
H25 H 0.2981 0.3672 0.0835 0.048 Uiso 0.5 1 calc R . . B 1
C17A C 0.5022(3) 0.7562(5) 0.0137(3) 0.0390(7) Uani 0.388(2) 1 d D U . A 1
C18A C 0.5308(3) 0.8255(6) -0.0215(3) 0.0434(9) Uani 0.388(2) 1 d D U . A 1
C19A C 0.6062(3) 0.8269(7) -0.0091(4) 0.0520(11) Uani 0.388(2) 1 d . U . A 1
H19A H 0.6262 0.8792 -0.0302 0.062 Uiso 0.388(2) 1 calc R . . A 1
C20A C 0.6475(4) 0.7537(7) 0.0324(6) 0.0590(12) Uani 0.388(2) 1 d . U . A 1
H20A H 0.6961 0.7512 0.0370 0.071 Uiso 0.388(2) 1 calc R . . A 1
C21A C 0.6223(4) 0.6863(8) 0.0662(6) 0.0637(16) Uani 0.388(2) 1 d . U . A 1
H21A H 0.6521 0.6351 0.0953 0.076 Uiso 0.388(2) 1 calc R . . A 1
C22A C 0.5501(4) 0.6903(6) 0.0589(5) 0.0535(13) Uani 0.388(2) 1 d D U . A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
O1 Ru1 O1 180.0 . 7_565
N1 Ru1 O1 88.89(12) 7_565 7_565
N1 Ru1 O1 91.11(12) 7_565 .
N1 Ru1 O1 91.11(12) . 7_565
N1 Ru1 O1 88.89(12) . .
N1 Ru1 N1 180.0 . 7_565
N1 Ru1 N2 90.37(8) 7_565 7_565
N1 Ru1 N2 89.63(8) 7_565 .
N1 Ru1 N2 89.63(8) . 7_565
N1 Ru1 N2 90.37(8) . .
N1 Ru1 C23 93.58(10) . .
N1 Ru1 C23 86.42(10) 7_565 .
N1 Ru1 C23 93.6(3) 7_565 7_565
N1 Ru1 C23 86.4(3) . 7_565
N2 Ru1 O1 89.75(11) 7_565 .
N2 Ru1 O1 90.25(11) . .
N2 Ru1 O1 89.74(11) . 7_565
N2 Ru1 O1 90.26(11) 7_565 7_565
N2 Ru1 N2 180.0 . 7_565
N2 Ru1 C23 87.39(10) . .
N2 Ru1 C23 92.6(3) . 7_565
N2 Ru1 C23 92.61(10) 7_565 .
N2 Ru1 C23 87.4(3) 7_565 7_565
C23 Ru1 C23 180.0(2) 7_565 .
C3 N1 Ru1 126.42(16) . .
C10 N1 Ru1 127.05(15) 7_565 .
C10 N1 C3 106.5(2) 7_565 .
C5 N2 Ru1 126.60(17) . .
C8 N2 Ru1 127.37(17) . .
C8 N2 C5 105.93(19) . .
C2 C1 C10 107.5(2) . 7_565
C1 C2 C3 107.5(2) . .
N1 C3 C2 109.0(2) . .
N1 C3 C4 125.2(2) . .
C4 C3 C2 125.9(2) . .
C3 C4 C11 116.7(2) . .
C5 C4 C3 126.4(2) . .
C5 C4 C11 116.9(2) . .
N2 C5 C6 109.5(2) . .
C4 C5 N2 125.0(2) . .
C4 C5 C6 125.5(2) . .
C7 C6 C5 107.2(2) . .
C6 C7 C8 107.3(2) . .
N2 C8 C7 110.0(2) . .
N2 C8 C9 124.8(2) . .
C9 C8 C7 125.2(2) . .
C8 C9 C17 117.2(3) . .
C8 C9 C17A 115.6(3) . .
C10 C9 C8 125.9(2) . .
C10 C9 C17 117.0(3) . .
C10 C9 C17A 118.5(3) . .
N1 C10 C1 109.6(2) 7_565 7_565
N1 C10 C9 125.2(2) 7_565 .
C9 C10 C1 125.2(2) . 7_565
C12 C11 C4 122.1(3) . .
C16 C11 C4 123.1(3) . .
C16 C11 C12 114.7(3) . .
F1 C12 C11 117.0(3) . .
F1 C12 C13 118.9(3) . .
C13 C12 C11 124.1(3) . .
C14 C13 C12 117.6(4) . .
C13 C14 C15 122.6(4) . .
C16 C15 C14 115.6(4) . .
F2 C16 C11 117.1(3) . .
F2 C16 C15 117.6(3) . .
C15 C16 C11 125.3(4) . .
C18 C17 C9 120.7(3) . .
C18 C17 C22 116.3(4) . .
C22 C17 C9 122.9(4) . .
F3 C18 C17 120.8(4) . .
F3 C18 C19 114.8(4) . .
C17 C18 C19 124.4(4) . .
C18 C19 C20 117.2(5) . .
C21 C20 C19 120.0(5) . .
C22 C21 C20 119.3(5) . .
F4 C22 C17 117.0(4) . .
C21 C22 F4 120.5(5) . .
C21 C22 C17 122.5(5) . .
C23 C24 C25 120.0 . .
C24 C23 Ru1 123.87(11) . .
C24 C23 C28 120.0 . .
C28 C23 Ru1 116.13(11) . .
C27 C28 C23 120.0 . .
C28 C27 C26 120.0 . .
C25 C26 C27 120.0 . .
C26 C25 C24 120.0 . .
C18A C17A C9 122.9(5) . .
C18A C17A C22A 114.8(7) . .
C22A C17A C9 122.3(6) . .
F3A C18A C17A 112.9(6) . .
F3A C18A C19A 126.5(7) . .
C17A C18A C19A 120.5(6) . .
C20A C19A C18A 119.6(8) . .
C21A C20A C19A 121.5(8) . .
C20A C21A C22A 119.0(8) . .
F4A C22A C17A 119.1(7) . .
F4A C22A C21A 116.3(7) . .
C17A C22A C21A 124.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 2.227(4) 7_565
Ru1 O1 2.227(4) .
Ru1 N1 2.033(2) 7_565
Ru1 N1 2.033(2) .
Ru1 N2 2.0342(19) .
Ru1 N2 2.0342(19) 7_565
Ru1 C23 2.129(2) .
Ru1 C23 2.129(2) 7_565
F1 C12 1.359(4) .
F2 C16 1.355(5) .
F3 C18 1.356(5) .
F4 C22 1.369(7) .
F3A C18A 1.334(8) .
F4A C22A 1.361(11) .
N1 C3 1.386(3) .
N1 C10 1.373(3) 7_565
N2 C5 1.388(3) .
N2 C8 1.370(3) .
C1 C2 1.346(3) .
C1 C10 1.436(4) 7_565
C2 C3 1.439(4) .
C3 C4 1.396(3) .
C4 C5 1.388(4) .
C4 C11 1.496(4) .
C5 C6 1.436(4) .
C6 C7 1.350(4) .
C7 C8 1.434(3) .
C8 C9 1.401(4) .
C9 C10 1.393(3) .
C9 C17 1.478(5) .
C9 C17A 1.544(7) .
C10 N1 1.373(3) 7_565
C10 C1 1.436(4) 7_565
C11 C12 1.393(4) .
C11 C16 1.374(4) .
C12 C13 1.367(5) .
C13 C14 1.360(6) .
C14 C15 1.410(6) .
C15 C16 1.372(5) .
C17 C18 1.373(6) .
C17 C22 1.378(6) .
C18 C19 1.378(6) .
C19 C20 1.396(7) .
C20 C21 1.394(9) .
C21 C22 1.369(8) .
C24 C23 1.3900 .
C24 C25 1.3900 .
C23 C28 1.3900 .
C28 C27 1.3900 .
C27 C26 1.3900 .
C26 C25 1.3900 .
C17A C18A 1.374(9) .
C17A C22A 1.377(8) .
C18A C19A 1.450(9) .
C19A C20A 1.346(12) .
C20A C21A 1.300(15) .
C21A C22A 1.409(11) .
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 -0.124 0.250 167 65 ' '
2 0.000 0.124 0.750 167 65 ' '
3 0.500 0.376 0.250 167 65 ' '
4 0.500 0.624 0.750 167 65 ' '
