#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:11:31 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/91/1549123.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_1549123
loop_
_publ_author_name
'Brandl, Thomas'
'Hoffmann, Viktor'
'Pannwitz, Andrea'
'Häussinger, Daniel'
'Neuburger, Markus'
'Fuhr, Olaf'
'Bernhard, Stefan'
'Wenger, Oliver S.'
'Mayor, Marcel'
_publ_section_title
;
 Chiral macrocyclic terpyridine complexes.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              3837
_journal_page_last               3843
_journal_paper_doi               10.1039/c7sc05285e
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C62 H34 Fe N6, 2(F6 P)'
_chemical_formula_sum            'C62 H34 F12 Fe N6 P2'
_chemical_formula_weight         1208.76
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-02-21 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.5449(3)
_cell_length_b                   55.4159(8)
_cell_length_c                   10.2412(15)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    193
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     15632(2)
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_collection       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_reduction        'STOE X-RED (Stoe & Cie 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      193
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            60208
_diffrn_reflns_theta_full        58.230
_diffrn_reflns_theta_max         60.031
_diffrn_reflns_theta_min         2.775
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_voltage           70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4895.987
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details 'Flack (1983), 2159 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.488(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0494
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.0079754
_refine_ls_shift/su_mean         0.0003446
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.513 0.522 0.217 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0455
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0419
_reflns_limit_h_max              35
_reflns_limit_h_min              0
_reflns_limit_k_max              71
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -7
_reflns_number_gt                5766
_reflns_number_total             6558
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0355
_oxford_refine_ls_scale          0.07386(9)
_oxford_reflns_number_all        6529
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c7sc05285e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549123--1549124.cif.
;
_cod_original_formula_sum        'C62 H34 F12 Fe1 N6 P2'
_cod_database_code               1549123
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y+1/2,z+1/2
x+1/2,y,z+1/2
x+1/2,y+1/2,z
-x+1/4,y+1/4,z+1/4
-x+1/4,y+3/4,z+3/4
-x+3/4,y+1/4,z+3/4
-x+3/4,y+3/4,z+1/4
x+1/4,-y+1/4,z+1/4
x+1/4,-y+3/4,z+3/4
x+3/4,-y+1/4,z+3/4
x+3/4,-y+3/4,z+1/4
-x+1/2,-y,z+1/2
-x+1/2,-y+1/2,z+1
-x+1,-y,z+1
-x+1,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.5000 0.5000 0.27043(7) 0.0389 1.0000 Uani S T
N1 N 0.43187(5) 0.50247(3) 0.2699(3) 0.0406 1.0000 Uani . .
N2 N 0.48498(6) 0.47467(3) 0.1443(2) 0.0468 1.0000 Uani . .
N3 N 0.50817(6) 0.47355(3) 0.4001(2) 0.0398 1.0000 Uani . .
C1 C 0.40974(8) 0.51880(4) 0.3460(3) 0.0500 1.0000 Uani . .
C2 C 0.35975(8) 0.52144(5) 0.3451(4) 0.0649 1.0000 Uani . .
C3 C 0.33160(9) 0.50612(5) 0.2590(4) 0.0750 1.0000 Uani . .
C4 C 0.35503(9) 0.48962(5) 0.1912(3) 0.0625 1.0000 Uani . .
C5 C 0.40537(7) 0.48781(4) 0.1933(3) 0.0441 1.0000 Uani . .
C6 C 0.43667(8) 0.47104(4) 0.1195(3) 0.0456 1.0000 Uani . .
C7 C 0.41932(8) 0.45162(4) 0.0428(3) 0.0462 1.0000 Uani . .
C8 C 0.45154(8) 0.43504(4) -0.0090(2) 0.0432 1.0000 Uani . .
C9 C 0.50055(8) 0.43864(5) 0.0151(3) 0.0542 1.0000 Uani . .
C10 C 0.51560(9) 0.45875(4) 0.0922(3) 0.0550 1.0000 Uani . .
C11 C 0.43435(8) 0.41391(4) -0.0788(2) 0.0458 1.0000 Uani . .
C12 C 0.41010(10) 0.41674(5) -0.1937(3) 0.0632 1.0000 Uani . .
C13 C 0.39539(13) 0.39684(6) -0.2681(3) 0.0779 1.0000 Uani . .
C14 C 0.40689(11) 0.37359(5) -0.2248(3) 0.0663 1.0000 Uani . .
C15 C 0.42953(10) 0.37057(5) -0.1069(3) 0.0660 1.0000 Uani . .
C16 C 0.44302(9) 0.39066(4) -0.0333(3) 0.0559 1.0000 Uani . .
C17 C 0.46367(10) 0.38739(4) 0.0944(3) 0.0591 1.0000 Uani . .
C18 C 0.47828(11) 0.38564(5) 0.2037(4) 0.0658 1.0000 Uani . .
C19 C 0.49467(11) 0.38504(5) 0.3324(4) 0.0659 1.0000 Uani . .
C20 C 0.50766(10) 0.38556(4) 0.4447(3) 0.0596 1.0000 Uani . .
C21 C 0.52714(9) 0.38733(4) 0.5712(3) 0.0544 1.0000 Uani . .
C22 C 0.53509(10) 0.36628(5) 0.6432(3) 0.0665 1.0000 Uani . .
C23 C 0.55821(10) 0.36795(5) 0.7684(3) 0.0659 1.0000 Uani . .
C24 C 0.57451(12) 0.39028(5) 0.8141(3) 0.0689 1.0000 Uani . .
C25 C 0.56576(10) 0.41108(5) 0.7407(3) 0.0597 1.0000 Uani . .
C26 C 0.54126(8) 0.40982(4) 0.6221(3) 0.0466 1.0000 Uani . .
C27 C 0.47388(8) 0.45985(4) 0.4570(3) 0.0436 1.0000 Uani . .
C28 C 0.48300(8) 0.43972(4) 0.5216(3) 0.0498 1.0000 Uani . .
C29 C 0.52985(8) 0.43226(4) 0.5461(3) 0.0447 1.0000 Uani . .
C30 C 0.56644(8) 0.44639(4) 0.4932(3) 0.0468 1.0000 Uani . .
C31 C 0.55543(8) 0.46654(4) 0.4205(3) 0.0424 1.0000 Uani . .
H21 H 0.3452 0.5331 0.4004 0.0789 1.0000 Uiso R .
H31 H 0.2969 0.5076 0.2527 0.0903 1.0000 Uiso R .
H41 H 0.3367 0.4792 0.1389 0.0720 1.0000 Uiso R .
H71 H 0.3851 0.4505 0.0262 0.0565 1.0000 Uiso R .
H91 H 0.5239 0.4280 -0.0173 0.0642 1.0000 Uiso R .
H101 H 0.5493 0.4611 0.1064 0.0658 1.0000 Uiso R .
H121 H 0.4025 0.4328 -0.2234 0.0759 1.0000 Uiso R .
H131 H 0.3790 0.3989 -0.3501 0.0953 1.0000 Uiso R .
H141 H 0.3974 0.3595 -0.2743 0.0797 1.0000 Uiso R .
H151 H 0.4361 0.3548 -0.0790 0.0766 1.0000 Uiso R .
H221 H 0.5251 0.3505 0.6084 0.0787 1.0000 Uiso R .
H231 H 0.5631 0.3534 0.8187 0.0782 1.0000 Uiso R .
H241 H 0.5899 0.3915 0.8966 0.0822 1.0000 Uiso R .
H251 H 0.5748 0.4265 0.7709 0.0698 1.0000 Uiso R .
H271 H 0.4410 0.4651 0.4506 0.0512 1.0000 Uiso R .
H281 H 0.4570 0.4299 0.5538 0.0596 1.0000 Uiso R .
H301 H 0.6007 0.4416 0.5025 0.0563 1.0000 Uiso R .
P1 P 0.23952(2) 0.449673(13) 0.08095(12) 0.0784 1.0000 Uani . .
F1 F 0.23914(7) 0.47334(4) -0.0040(3) 0.1095 1.0000 Uani . .
F2 F 0.22321(9) 0.43392(5) -0.0383(3) 0.1315 1.0000 Uani . .
F3 F 0.24082(9) 0.42621(4) 0.1698(4) 0.1337 1.0000 Uani . .
F4 F 0.25501(7) 0.46551(4) 0.2031(3) 0.1039 1.0000 Uani . .
F5 F 0.18392(6) 0.45328(4) 0.1105(3) 0.1090 1.0000 Uani . .
F6 F 0.29533(6) 0.44525(4) 0.0464(3) 0.1115 1.0000 Uani . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0137 0.0067 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0583 0.0400 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe -0.2674 2.5551 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0241 0.0134 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0389 0.0241 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2543 0.3332 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 15_564 Fe1 N2 15_564 86.33(7) yes
N3 15_564 Fe1 N1 15_564 99.69(8) yes
N2 15_564 Fe1 N1 15_564 80.73(8) yes
N3 15_564 Fe1 N1 . 80.54(8) yes
N2 15_564 Fe1 N1 . 99.04(8) yes
N1 15_564 Fe1 N1 . 179.67(16) yes
N3 15_564 Fe1 N2 . 161.26(6) yes
N2 15_564 Fe1 N2 . 97.12(13) yes
N1 15_564 Fe1 N2 . 99.04(8) yes
N1 . Fe1 N2 . 80.73(8) yes
N3 15_564 Fe1 N3 . 96.33(11) yes
N2 15_564 Fe1 N3 . 161.26(6) yes
N1 15_564 Fe1 N3 . 80.54(8) yes
N1 . Fe1 N3 . 99.69(8) yes
N2 . Fe1 N3 . 86.33(7) yes
Fe1 . N1 C1 . 120.05(15) yes
Fe1 . N1 C5 . 119.94(15) yes
C1 . N1 C5 . 120.01(16) yes
Fe1 . N2 C6 . 115.74(16) yes
Fe1 . N2 C10 . 127.37(17) yes
C6 . N2 C10 . 116.3(2) yes
Fe1 . N3 C27 . 128.69(15) yes
Fe1 . N3 C31 . 114.63(14) yes
C27 . N3 C31 . 116.11(19) yes
C31 15_564 C1 N1 . 112.20(19) yes
C31 15_564 C1 C2 . 126.5(2) yes
N1 . C1 C2 . 121.3(2) yes
C1 . C2 C3 . 118.4(2) yes
C1 . C2 H21 . 119.2 no
C3 . C2 H21 . 122.5 no
C2 . C3 C4 . 117.7(2) yes
C2 . C3 H31 . 121.6 no
C4 . C3 H31 . 120.7 no
C3 . C4 C5 . 122.1(2) yes
C3 . C4 H41 . 117.7 no
C5 . C4 H41 . 120.2 no
C4 . C5 N1 . 120.4(2) yes
C4 . C5 C6 . 128.3(2) yes
N1 . C5 C6 . 111.23(17) yes
C5 . C6 N2 . 112.34(19) yes
C5 . C6 C7 . 124.45(19) yes
N2 . C6 C7 . 122.9(2) yes
C6 . C7 C8 . 120.1(2) yes
C6 . C7 H71 . 118.6 no
C8 . C7 H71 . 121.3 no
C7 . C8 C9 . 117.4(2) yes
C7 . C8 C11 . 121.04(19) yes
C9 . C8 C11 . 121.4(2) yes
C8 . C9 C10 . 119.6(2) yes
C8 . C9 H91 . 121.1 no
C10 . C9 H91 . 119.3 no
C9 . C10 N2 . 123.7(2) yes
C9 . C10 H101 . 118.4 no
N2 . C10 H101 . 117.9 no
C8 . C11 C12 . 119.5(2) yes
C8 . C11 C16 . 121.8(2) yes
C12 . C11 C16 . 118.7(2) yes
C11 . C12 C13 . 121.4(3) yes
C11 . C12 H121 . 119.0 no
C13 . C12 H121 . 119.6 no
C12 . C13 C14 . 119.2(3) yes
C12 . C13 H131 . 121.3 no
C14 . C13 H131 . 119.5 no
C13 . C14 C15 . 119.7(3) yes
C13 . C14 H141 . 121.1 no
C15 . C14 H141 . 119.1 no
C14 . C15 C16 . 120.0(3) yes
C14 . C15 H151 . 118.1 no
C16 . C15 H151 . 121.9 no
C15 . C16 C11 . 120.9(3) yes
C15 . C16 C17 . 119.7(3) yes
C11 . C16 C17 . 119.3(2) yes
C16 . C17 C18 . 175.5(3) yes
C17 . C18 C19 . 176.6(3) yes
C18 . C19 C20 . 176.8(3) yes
C19 . C20 C21 . 174.1(3) yes
C20 . C21 C22 . 119.2(2) yes
C20 . C21 C26 . 120.6(2) yes
C22 . C21 C26 . 120.1(3) yes
C21 . C22 C23 . 119.2(3) yes
C21 . C22 H221 . 120.5 no
C23 . C22 H221 . 120.4 no
C22 . C23 C24 . 120.0(3) yes
C22 . C23 H231 . 118.9 no
C24 . C23 H231 . 121.1 no
C23 . C24 C25 . 119.7(3) yes
C23 . C24 H241 . 120.2 no
C25 . C24 H241 . 120.1 no
C24 . C25 C26 . 120.8(3) yes
C24 . C25 H251 . 121.8 no
C26 . C25 H251 . 117.3 no
C21 . C26 C25 . 120.2(2) yes
C21 . C26 C29 . 119.0(2) yes
C25 . C26 C29 . 120.9(2) yes
N3 . C27 C28 . 124.1(2) yes
N3 . C27 H271 . 117.8 no
C28 . C27 H271 . 118.1 no
C27 . C28 C29 . 121.5(2) yes
C27 . C28 H281 . 120.7 no
C29 . C28 H281 . 117.8 no
C26 . C29 C28 . 122.6(2) yes
C26 . C29 C30 . 121.23(19) yes
C28 . C29 C30 . 116.1(2) yes
C29 . C30 C31 . 120.6(2) yes
C29 . C30 H301 . 120.3 no
C31 . C30 H301 . 118.9 no
C1 15_564 C31 C30 . 125.8(2) yes
C1 15_564 C31 N3 . 112.5(2) yes
C30 . C31 N3 . 121.4(2) yes
F1 . P1 F2 . 91.81(17) yes
F1 . P1 F3 . 178.31(15) yes
F2 . P1 F3 . 89.82(17) yes
F1 . P1 F4 . 88.66(15) yes
F2 . P1 F4 . 178.84(15) yes
F3 . P1 F4 . 89.72(16) yes
F1 . P1 F5 . 89.66(12) yes
F2 . P1 F5 . 86.67(14) yes
F3 . P1 F5 . 90.89(14) yes
F4 . P1 F5 . 92.27(13) yes
F1 . P1 F6 . 90.69(13) yes
F2 . P1 F6 . 91.02(13) yes
F3 . P1 F6 . 88.82(14) yes
F4 . P1 F6 . 90.04(12) yes
F5 . P1 F6 . 177.67(14) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N3 15_564 1.9907(19) yes
Fe1 N2 15_564 1.952(2) yes
Fe1 N1 15_564 1.8816(15) yes
Fe1 N1 . 1.8816(15) yes
Fe1 N2 . 1.952(2) yes
Fe1 N3 . 1.9907(19) yes
N1 C1 . 1.341(3) yes
N1 C5 . 1.345(3) yes
N2 C6 . 1.369(3) yes
N2 C10 . 1.332(3) yes
N3 C27 . 1.344(3) yes
N3 C31 . 1.374(3) yes
C1 C31 15_564 1.471(3) yes
C1 C2 . 1.385(3) yes
C2 C3 . 1.448(4) yes
C2 H21 . 0.947 no
C3 C4 . 1.317(4) yes
C3 H31 . 0.962 no
C4 C5 . 1.390(3) yes
C4 H41 . 0.936 no
C5 C6 . 1.476(3) yes
C6 C7 . 1.416(3) yes
C7 C8 . 1.383(3) yes
C7 H71 . 0.959 no
C8 C9 . 1.387(3) yes
C8 C11 . 1.451(3) yes
C9 C10 . 1.427(4) yes
C9 H91 . 0.935 no
C10 H101 . 0.948 no
C11 C12 . 1.362(4) yes
C11 C16 . 1.391(4) yes
C12 C13 . 1.401(4) yes
C12 H121 . 0.966 no
C13 C14 . 1.399(5) yes
C13 H131 . 0.959 no
C14 C15 . 1.370(5) yes
C14 H141 . 0.967 no
C15 C16 . 1.395(3) yes
C15 H151 . 0.935 no
C16 C17 . 1.438(4) yes
C17 C18 . 1.194(5) yes
C18 C19 . 1.393(5) yes
C19 C20 . 1.205(5) yes
C20 C21 . 1.406(4) yes
C21 C22 . 1.398(4) yes
C21 C26 . 1.405(3) yes
C22 C23 . 1.435(5) yes
C22 H221 . 0.983 no
C23 C24 . 1.397(4) yes
C23 H231 . 0.967 no
C24 C25 . 1.397(4) yes
C24 H241 . 0.947 no
C25 C26 . 1.391(4) yes
C25 H251 . 0.945 no
C26 C29 . 1.501(3) yes
C27 C28 . 1.321(3) yes
C27 H271 . 0.953 no
C28 C29 . 1.378(3) yes
C28 H281 . 0.958 no
C29 C30 . 1.386(3) yes
C30 C31 . 1.376(3) yes
C30 H301 . 0.984 no
P1 F1 . 1.574(2) yes
P1 F2 . 1.567(3) yes
P1 F3 . 1.587(3) yes
P1 F4 . 1.586(3) yes
P1 F5 . 1.574(2) yes
P1 F6 . 1.596(2) yes
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 -0.012 -0.005 0.636 6498 1840 ' '
