#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:02:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180023 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/17/7031739.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_7031739
loop_
_publ_author_name
'Varzatskii, Oleg A.'
'Shul'ga, Sergey V.'
'Belov, Alexander S.'
'Novikov, Valentin V.'
'Dolganov, Alexander V.'
'Vologzhanina, Anna V.'
'Voloshin, Yan Z.'
_publ_section_title
;
 Copper(i)- and copper(0)-promoted homocoupling and
 homocoupling-hydrodehalogenation reactions of dihalogenoclathrochelate
 precursors for C-C conjugated iron(ii) bis-cage complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17934
_journal_page_last               17948
_journal_paper_doi               10.1039/c4dt01557f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C60 H42 B4 F4 Fe2 N12 O12, 3(C6 H6)'
_chemical_formula_sum            'C78 H60 B4 F4 Fe2 N12 O12'
_chemical_formula_weight         1588.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.199(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.233(3)
_cell_length_b                   14.490(2)
_cell_length_c                   33.279(6)
_cell_measurement_reflns_used    497
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.46
_cell_volume                     7704(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'omega 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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            35481
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
The unit cell contains 12 benzene molecules which have been treated
as a diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+120.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                5552
_reflns_number_total             7560
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4dt01557f2.cif
_cod_data_source_block           sh214
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031738--7031740.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7031739
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.42112(5) 0.06224(5) 0.34008(2) 0.0262(2) Uani 1 1 d .
O1 O 0.3558(2) 0.0527(3) 0.25395(12) 0.0307(9) Uani 1 1 d .
O2 O 0.5931(2) 0.1044(3) 0.37504(12) 0.0346(9) Uani 1 1 d .
O3 O 0.2500(2) 0.0537(3) 0.29765(12) 0.0366(9) Uani 1 1 d .
O4 O 0.4886(3) 0.2006(3) 0.39880(13) 0.0377(10) Uani 1 1 d .
O5 O 0.3322(2) -0.0853(2) 0.29261(11) 0.0270(8) Uani 1 1 d .
O6 O 0.5107(2) 0.0424(3) 0.42313(12) 0.0333(9) Uani 1 1 d .
F1 F 0.2350(2) -0.0322(2) 0.23894(10) 0.0347(8) Uani 1 1 d .
F2 F 0.6092(2) 0.1556(2) 0.44111(10) 0.0417(9) Uani 1 1 d .
N1 N 0.4228(3) 0.0766(3) 0.28329(14) 0.0293(10) Uani 1 1 d .
N2 N 0.5361(3) 0.0856(3) 0.33984(14) 0.0291(10) Uani 1 1 d .
N3 N 0.3060(3) 0.0964(3) 0.32782(15) 0.0326(11) Uani 1 1 d .
N4 N 0.4209(3) 0.1750(3) 0.37015(15) 0.0327(11) Uani 1 1 d .
N5 N 0.3845(3) -0.0615(3) 0.32798(13) 0.0264(10) Uani 1 1 d .
N6 N 0.4560(3) 0.0020(3) 0.39166(13) 0.0260(10) Uani 1 1 d .
B1 B 0.2918(4) -0.0024(5) 0.2709(2) 0.0301(14) Uani 1 1 d .
B2 B 0.5504(4) 0.1268(5) 0.4091(2) 0.0339(15) Uani 1 1 d .
C1 C 0.4934(3) 0.0902(4) 0.27147(16) 0.0288(12) Uani 1 1 d .
C2 C 0.5614(3) 0.1043(4) 0.30606(17) 0.0281(12) Uani 1 1 d .
H2A H 0.6162 0.1243 0.3040 0.034 Uiso 1 1 calc R
C3 C 0.2834(4) 0.1759(4) 0.34108(17) 0.0311(13) Uani 1 1 d .
C4 C 0.3501(4) 0.2174(4) 0.37018(19) 0.0367(14) Uani 1 1 d .
C5 C 0.3944(3) -0.1233(4) 0.35732(16) 0.0260(11) Uani 1 1 d .
C6 C 0.4470(3) -0.0872(4) 0.39429(17) 0.0277(12) Uani 1 1 d .
C7 C 0.2019(4) 0.2205(5) 0.32605(19) 0.0406(16) Uani 1 1 d .
C8 C 0.1269(4) 0.1692(5) 0.31988(19) 0.0468(18) Uani 1 1 d .
H8A H 0.1292 0.1047 0.3249 0.056 Uiso 1 1 calc R
C9 C 0.0492(5) 0.2108(6) 0.3065(2) 0.0523(19) Uani 1 1 d .
H9A H -0.0011 0.1759 0.3026 0.063 Uiso 1 1 calc R
C10 C 0.0483(5) 0.3069(6) 0.29910(18) 0.054(2) Uani 1 1 d .
H10A H -0.0035 0.3376 0.2902 0.064 Uiso 1 1 calc R
C11 C 0.1217(5) 0.3563(6) 0.3046(2) 0.056(2) Uani 1 1 d .
H11A H 0.1200 0.4208 0.2995 0.067 Uiso 1 1 calc R
C12 C 0.1986(5) 0.3133(5) 0.3176(2) 0.0478(18) Uani 1 1 d .
H12A H 0.2488 0.3482 0.3205 0.057 Uiso 1 1 calc R
C13 C 0.3373(4) 0.2954(4) 0.39667(19) 0.0381(15) Uani 1 1 d .
C14 C 0.2673(5) 0.2979(5) 0.41510(19) 0.0451(16) Uani 1 1 d .
H14A H 0.2285 0.2482 0.4117 0.054 Uiso 1 1 calc R
C15 C 0.2547(5) 0.3738(4) 0.4386(2) 0.0517(19) Uani 1 1 d .
H15A H 0.2063 0.3761 0.4510 0.062 Uiso 1 1 calc R
C16 C 0.3110(6) 0.4465(5) 0.4444(3) 0.067(3) Uani 1 1 d .
H16A H 0.3018 0.4981 0.4606 0.081 Uiso 1 1 calc R
C17 C 0.3798(7) 0.4424(5) 0.4262(3) 0.079(3) Uani 1 1 d .
H17A H 0.4182 0.4924 0.4296 0.095 Uiso 1 1 calc R
C18 C 0.3950(5) 0.3689(4) 0.4034(2) 0.0537(19) Uani 1 1 d .
H18A H 0.4446 0.3670 0.3919 0.064 Uiso 1 1 calc R
C19 C 0.3532(3) -0.2140(4) 0.35532(17) 0.0305(12) Uani 1 1 d .
C20 C 0.3228(4) -0.2468(4) 0.3893(2) 0.0390(14) Uani 1 1 d .
H20A H 0.3281 -0.2097 0.4131 0.047 Uiso 1 1 calc R
C21 C 0.2857(4) -0.3310(5) 0.3889(2) 0.0489(17) Uani 1 1 d .
H21A H 0.2630 -0.3515 0.4118 0.059 Uiso 1 1 calc R
C22 C 0.2813(4) -0.3868(5) 0.3545(3) 0.057(2) Uani 1 1 d .
H22A H 0.2578 -0.4468 0.3545 0.068 Uiso 1 1 calc R
C23 C 0.3105(4) -0.3565(4) 0.3202(2) 0.0479(18) Uani 1 1 d .
H23A H 0.3064 -0.3954 0.2970 0.057 Uiso 1 1 calc R
C24 C 0.3460(3) -0.2690(4) 0.31978(19) 0.0354(14) Uani 1 1 d .
H24A H 0.3649 -0.2469 0.2961 0.042 Uiso 1 1 calc R
C25 C 0.4913(3) -0.1466(4) 0.42657(16) 0.0253(11) Uani 1 1 d .
C26 C 0.4985(4) -0.1257(4) 0.46780(17) 0.0332(13) Uani 1 1 d .
H26A H 0.4750 -0.0700 0.4758 0.040 Uiso 1 1 calc R
C27 C 0.5395(4) -0.1848(5) 0.49723(19) 0.0438(16) Uani 1 1 d .
H27A H 0.5440 -0.1694 0.5253 0.053 Uiso 1 1 calc R
C28 C 0.5738(4) -0.2657(5) 0.4863(2) 0.0437(16) Uani 1 1 d .
H28A H 0.6020 -0.3059 0.5068 0.052 Uiso 1 1 calc R
C29 C 0.5674(4) -0.2886(4) 0.44564(18) 0.0382(14) Uani 1 1 d .
H29A H 0.5911 -0.3445 0.4381 0.046 Uiso 1 1 calc R
C30 C 0.5259(3) -0.2295(4) 0.41546(17) 0.0306(12) Uani 1 1 d .
H30A H 0.5211 -0.2454 0.3875 0.037 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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_3
N2 Fe1 N3 151.7(2) .
N2 Fe1 N1 77.9(2) .
N3 Fe1 N1 86.9(2) .
N2 Fe1 N5 115.88(19) .
N3 Fe1 N5 86.65(19) .
N1 Fe1 N5 87.25(19) .
N2 Fe1 N4 86.7(2) .
N3 Fe1 N4 78.3(2) .
N1 Fe1 N4 115.2(2) .
N5 Fe1 N4 151.8(2) .
N2 Fe1 N6 87.1(2) .
N3 Fe1 N6 115.6(2) .
N1 Fe1 N6 151.93(19) .
N5 Fe1 N6 78.07(19) .
N4 Fe1 N6 87.0(2) .
N1 O1 B1 112.5(4) .
N2 O2 B2 111.2(4) .
N3 O3 B1 112.2(4) .
N4 O4 B2 113.4(4) .
N5 O5 B1 111.5(4) .
N6 O6 B2 111.5(4) .
C1 N1 O1 117.1(5) .
C1 N1 Fe1 119.2(4) .
O1 N1 Fe1 122.0(3) .
C2 N2 O2 115.3(5) .
C2 N2 Fe1 120.3(4) .
O2 N2 Fe1 122.8(3) .
C3 N3 O3 116.9(5) .
C3 N3 Fe1 118.6(4) .
O3 N3 Fe1 122.4(3) .
C4 N4 O4 118.0(5) .
C4 N4 Fe1 119.1(4) .
O4 N4 Fe1 121.2(3) .
C5 N5 O5 116.3(4) .
C5 N5 Fe1 119.4(4) .
O5 N5 Fe1 122.8(3) .
C6 N6 O6 115.7(5) .
C6 N6 Fe1 119.4(4) .
O6 N6 Fe1 122.3(3) .
F1 B1 O3 109.5(5) .
F1 B1 O5 107.7(5) .
O3 B1 O5 111.3(5) .
F1 B1 O1 107.4(5) .
O3 B1 O1 111.2(5) .
O5 B1 O1 109.6(5) .
F2 B2 O4 108.4(5) .
F2 B2 O2 108.0(5) .
O4 B2 O2 112.2(5) .
F2 B2 O6 106.7(5) .
O4 B2 O6 110.9(5) .
O2 B2 O6 110.4(5) .
N1 C1 C2 111.6(5) .
N1 C1 C1 125.5(6) 2_655
C2 C1 C1 122.9(6) 2_655
N2 C2 C1 110.2(5) .
N2 C2 H2A 124.9 .
C1 C2 H2A 124.9 .
N3 C3 C4 111.7(5) .
N3 C3 C7 123.9(6) .
C4 C3 C7 124.3(5) .
N4 C4 C3 111.0(5) .
N4 C4 C13 125.5(6) .
C3 C4 C13 123.5(5) .
N5 C5 C6 110.9(5) .
N5 C5 C19 125.5(5) .
C6 C5 C19 123.4(5) .
N6 C6 C25 125.9(5) .
N6 C6 C5 110.7(5) .
C25 C6 C5 122.9(5) .
C12 C7 C8 119.0(6) .
C12 C7 C3 119.9(7) .
C8 C7 C3 121.2(6) .
C9 C8 C7 121.8(7) .
C9 C8 H8A 119.1 .
C7 C8 H8A 119.1 .
C8 C9 C10 117.5(8) .
C8 C9 H9A 121.3 .
C10 C9 H9A 121.3 .
C11 C10 C9 120.5(6) .
C11 C10 H10A 119.8 .
C9 C10 H10A 119.8 .
C10 C11 C12 121.1(7) .
C10 C11 H11A 119.4 .
C12 C11 H11A 119.4 .
C7 C12 C11 120.1(8) .
C7 C12 H12A 119.9 .
C11 C12 H12A 119.9 .
C14 C13 C18 119.0(6) .
C14 C13 C4 120.0(6) .
C18 C13 C4 121.1(6) .
C15 C14 C13 119.0(7) .
C15 C14 H14A 120.5 .
C13 C14 H14A 120.5 .
C14 C15 C16 121.5(7) .
C14 C15 H15A 119.2 .
C16 C15 H15A 119.2 .
C17 C16 C15 118.5(7) .
C17 C16 H16A 120.8 .
C15 C16 H16A 120.8 .
C18 C17 C16 121.9(9) .
C18 C17 H17A 119.1 .
C16 C17 H17A 119.1 .
C17 C18 C13 120.1(8) .
C17 C18 H18A 120.0 .
C13 C18 H18A 120.0 .
C20 C19 C24 119.7(6) .
C20 C19 C5 119.4(5) .
C24 C19 C5 120.8(5) .
C21 C20 C19 121.2(7) .
C21 C20 H20A 119.4 .
C19 C20 H20A 119.4 .
C20 C21 C22 119.1(7) .
C20 C21 H21A 120.5 .
C22 C21 H21A 120.5 .
C23 C22 C21 121.3(7) .
C23 C22 H22A 119.4 .
C21 C22 H22A 119.4 .
C22 C23 C24 120.0(7) .
C22 C23 H23A 120.0 .
C24 C23 H23A 120.0 .
C23 C24 C19 118.5(6) .
C23 C24 H24A 120.7 .
C19 C24 H24A 120.7 .
C26 C25 C30 118.7(5) .
C26 C25 C6 122.8(5) .
C30 C25 C6 118.6(5) .
C27 C26 C25 120.7(6) .
C27 C26 H26A 119.6 .
C25 C26 H26A 119.6 .
C28 C27 C26 120.6(6) .
C28 C27 H27A 119.7 .
C26 C27 H27A 119.7 .
C27 C28 C29 120.0(6) .
C27 C28 H28A 120.0 .
C29 C28 H28A 120.0 .
C28 C29 C30 120.1(6) .
C28 C29 H29A 120.0 .
C30 C29 H29A 120.0 .
C29 C30 C25 119.9(5) .
C29 C30 H30A 120.0 .
C25 C30 H30A 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.899(5) .
Fe1 N3 1.906(5) .
Fe1 N1 1.906(5) .
Fe1 N5 1.909(5) .
Fe1 N4 1.916(5) .
Fe1 N6 1.920(5) .
O1 N1 1.371(6) .
O1 B1 1.498(8) .
O2 N2 1.385(6) .
O2 B2 1.468(8) .
O3 N3 1.376(6) .
O3 B1 1.459(7) .
O4 N4 1.373(6) .
O4 B2 1.465(8) .
O5 N5 1.368(5) .
O5 B1 1.494(7) .
O6 N6 1.378(6) .
O6 B2 1.495(8) .
F1 B1 1.349(7) .
F2 B2 1.363(7) .
N1 C1 1.291(7) .
N2 C2 1.292(7) .
N3 C3 1.309(7) .
N4 C4 1.303(7) .
N5 C5 1.314(7) .
N6 C6 1.305(7) .
C1 C2 1.461(8) .
C1 C1 1.482(11) 2_655
C2 H2A 0.9500 .
C3 C4 1.450(9) .
C3 C7 1.477(8) .
C4 C13 1.470(8) .
C5 C6 1.465(7) .
C5 C19 1.470(8) .
C6 C25 1.463(8) .
C7 C12 1.373(9) .
C7 C8 1.410(10) .
C8 C9 1.397(9) .
C8 H8A 0.9500 .
C9 C10 1.414(11) .
C9 H9A 0.9500 .
C10 C11 1.374(12) .
C10 H10A 0.9500 .
C11 C12 1.394(10) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.384(9) .
C13 C18 1.410(10) .
C14 C15 1.385(9) .
C14 H14A 0.9500 .
C15 C16 1.386(12) .
C15 H15A 0.9500 .
C16 C17 1.363(12) .
C16 H16A 0.9500 .
C17 C18 1.354(10) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C20 1.395(9) .
C19 C24 1.414(8) .
C20 C21 1.360(9) .
C20 H20A 0.9500 .
C21 C22 1.394(11) .
C21 H21A 0.9500 .
C22 C23 1.380(11) .
C22 H22A 0.9500 .
C23 C24 1.394(9) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.390(7) .
C25 C30 1.402(7) .
C26 C27 1.380(9) .
C26 H26A 0.9500 .
C27 C28 1.376(10) .
C27 H27A 0.9500 .
C28 C29 1.378(9) .
C28 H28A 0.9500 .
C29 C30 1.399(8) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
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_4
B1 O1 N1 C1 153.3(5) . .
B1 O1 N1 Fe1 -12.0(5) . .
N2 Fe1 N1 C1 2.6(4) . .
N3 Fe1 N1 C1 158.6(4) . .
N5 Fe1 N1 C1 -114.6(4) . .
N4 Fe1 N1 C1 83.1(4) . .
N6 Fe1 N1 C1 -56.6(6) . .
N2 Fe1 N1 O1 167.6(4) . .
N3 Fe1 N1 O1 -36.4(4) . .
N5 Fe1 N1 O1 50.4(4) . .
N4 Fe1 N1 O1 -111.9(4) . .
N6 Fe1 N1 O1 108.4(5) . .
B2 O2 N2 C2 151.2(5) . .
B2 O2 N2 Fe1 -14.4(6) . .
N3 Fe1 N2 C2 -55.0(6) . .
N1 Fe1 N2 C2 3.8(4) . .
N5 Fe1 N2 C2 84.7(5) . .
N4 Fe1 N2 C2 -112.8(5) . .
N6 Fe1 N2 C2 160.0(4) . .
N3 Fe1 N2 O2 109.9(5) . .
N1 Fe1 N2 O2 168.7(4) . .
N5 Fe1 N2 O2 -110.4(4) . .
N4 Fe1 N2 O2 52.1(4) . .
N6 Fe1 N2 O2 -35.1(4) . .
B1 O3 N3 C3 149.8(5) . .
B1 O3 N3 Fe1 -13.6(6) . .
N2 Fe1 N3 C3 -54.4(7) . .
N1 Fe1 N3 C3 -111.3(5) . .
N5 Fe1 N3 C3 161.3(5) . .
N4 Fe1 N3 C3 5.3(4) . .
N6 Fe1 N3 C3 86.2(5) . .
N2 Fe1 N3 O3 108.8(5) . .
N1 Fe1 N3 O3 51.8(4) . .
N5 Fe1 N3 O3 -35.6(4) . .
N4 Fe1 N3 O3 168.4(4) . .
N6 Fe1 N3 O3 -110.7(4) . .
B2 O4 N4 C4 153.5(5) . .
B2 O4 N4 Fe1 -11.5(6) . .
N2 Fe1 N4 C4 158.4(5) . .
N3 Fe1 N4 C4 2.6(4) . .
N1 Fe1 N4 C4 83.4(5) . .
N5 Fe1 N4 C4 -56.7(7) . .
N6 Fe1 N4 C4 -114.3(5) . .
N2 Fe1 N4 O4 -36.9(4) . .
N3 Fe1 N4 O4 167.3(4) . .
N1 Fe1 N4 O4 -111.8(4) . .
N5 Fe1 N4 O4 108.1(5) . .
N6 Fe1 N4 O4 50.4(4) . .
B1 O5 N5 C5 151.4(5) . .
B1 O5 N5 Fe1 -14.4(5) . .
N2 Fe1 N5 C5 84.1(4) . .
N3 Fe1 N5 C5 -113.9(4) . .
N1 Fe1 N5 C5 159.1(4) . .
N4 Fe1 N5 C5 -56.4(6) . .
N6 Fe1 N5 C5 3.2(4) . .
N2 Fe1 N5 O5 -110.6(4) . .
N3 Fe1 N5 O5 51.5(4) . .
N1 Fe1 N5 O5 -35.5(4) . .
N4 Fe1 N5 O5 109.0(5) . .
N6 Fe1 N5 O5 168.6(4) . .
B2 O6 N6 C6 150.8(5) . .
B2 O6 N6 Fe1 -11.2(5) . .
N2 Fe1 N6 C6 -111.8(4) . .
N3 Fe1 N6 C6 85.8(4) . .
N1 Fe1 N6 C6 -54.5(6) . .
N5 Fe1 N6 C6 5.4(4) . .
N4 Fe1 N6 C6 161.3(4) . .
N2 Fe1 N6 O6 49.5(4) . .
N3 Fe1 N6 O6 -112.9(4) . .
N1 Fe1 N6 O6 106.8(5) . .
N5 Fe1 N6 O6 166.7(4) . .
N4 Fe1 N6 O6 -37.3(4) . .
N3 O3 B1 F1 -171.8(4) . .
N3 O3 B1 O5 69.2(6) . .
N3 O3 B1 O1 -53.4(6) . .
N5 O5 B1 F1 -173.5(4) . .
N5 O5 B1 O3 -53.5(6) . .
N5 O5 B1 O1 70.0(5) . .
N1 O1 B1 F1 -172.0(4) . .
N1 O1 B1 O3 68.3(6) . .
N1 O1 B1 O5 -55.3(6) . .
N4 O4 B2 F2 -172.6(4) . .
N4 O4 B2 O2 68.1(6) . .
N4 O4 B2 O6 -55.8(6) . .
N2 O2 B2 F2 -172.6(5) . .
N2 O2 B2 O4 -53.1(6) . .
N2 O2 B2 O6 71.1(6) . .
N6 O6 B2 F2 -173.8(4) . .
N6 O6 B2 O4 68.3(6) . .
N6 O6 B2 O2 -56.6(6) . .
O1 N1 C1 C2 -173.2(4) . .
Fe1 N1 C1 C2 -7.5(6) . .
O1 N1 C1 C1 5.7(6) . 2_655
Fe1 N1 C1 C1 171.37(17) . 2_655
O2 N2 C2 C1 -174.4(4) . .
Fe1 N2 C2 C1 -8.5(6) . .
N1 C1 C2 N2 9.8(7) . .
C1 C1 C2 N2 -169.1(3) 2_655 .
O3 N3 C3 C4 -175.2(5) . .
Fe1 N3 C3 C4 -11.1(6) . .
O3 N3 C3 C7 1.0(8) . .
Fe1 N3 C3 C7 165.0(5) . .
O4 N4 C4 C3 -174.0(5) . .
Fe1 N4 C4 C3 -8.8(7) . .
O4 N4 C4 C13 4.3(8) . .
Fe1 N4 C4 C13 169.6(4) . .
N3 C3 C4 N4 12.3(7) . .
C7 C3 C4 N4 -163.8(5) . .
N3 C3 C4 C13 -166.1(5) . .
C7 C3 C4 C13 17.8(9) . .
O5 N5 C5 C6 -176.2(4) . .
Fe1 N5 C5 C6 -9.9(6) . .
O5 N5 C5 C19 -1.1(7) . .
Fe1 N5 C5 C19 165.2(4) . .
O6 N6 C6 C25 -1.9(8) . .
Fe1 N6 C6 C25 160.6(4) . .
O6 N6 C6 C5 -174.2(4) . .
Fe1 N6 C6 C5 -11.7(6) . .
N5 C5 C6 N6 13.3(6) . .
C19 C5 C6 N6 -162.0(5) . .
N5 C5 C6 C25 -159.3(5) . .
C19 C5 C6 C25 25.5(8) . .
N3 C3 C7 C12 -136.0(6) . .
C4 C3 C7 C12 39.6(9) . .
N3 C3 C7 C8 43.5(9) . .
C4 C3 C7 C8 -140.8(6) . .
C12 C7 C8 C9 -1.9(9) . .
C3 C7 C8 C9 178.6(6) . .
C7 C8 C9 C10 0.3(9) . .
C8 C9 C10 C11 0.6(10) . .
C9 C10 C11 C12 0.0(10) . .
C8 C7 C12 C11 2.5(9) . .
C3 C7 C12 C11 -177.9(6) . .
C10 C11 C12 C7 -1.6(10) . .
N4 C4 C13 C14 -137.0(7) . .
C3 C4 C13 C14 41.2(9) . .
N4 C4 C13 C18 43.7(9) . .
C3 C4 C13 C18 -138.1(7) . .
C18 C13 C14 C15 2.0(10) . .
C4 C13 C14 C15 -177.3(6) . .
C13 C14 C15 C16 -0.8(10) . .
C14 C15 C16 C17 0.3(12) . .
C15 C16 C17 C18 -1.1(14) . .
C16 C17 C18 C13 2.4(13) . .
C14 C13 C18 C17 -2.8(11) . .
C4 C13 C18 C17 176.5(7) . .
N5 C5 C19 C20 -138.9(6) . .
C6 C5 C19 C20 35.6(8) . .
N5 C5 C19 C24 42.6(8) . .
C6 C5 C19 C24 -142.9(5) . .
C24 C19 C20 C21 -0.3(9) . .
C5 C19 C20 C21 -178.8(6) . .
C19 C20 C21 C22 2.7(10) . .
C20 C21 C22 C23 -2.9(11) . .
C21 C22 C23 C24 0.7(10) . .
C22 C23 C24 C19 1.7(9) . .
C20 C19 C24 C23 -1.9(8) . .
C5 C19 C24 C23 176.6(5) . .
N6 C6 C25 C26 47.7(8) . .
C5 C6 C25 C26 -140.9(6) . .
N6 C6 C25 C30 -134.1(6) . .
C5 C6 C25 C30 37.3(8) . .
C30 C25 C26 C27 0.5(9) . .
C6 C25 C26 C27 178.7(6) . .
C25 C26 C27 C28 -0.1(10) . .
C26 C27 C28 C29 -0.2(10) . .
C27 C28 C29 C30 0.0(10) . .
C28 C29 C30 C25 0.4(9) . .
C26 C25 C30 C29 -0.6(8) . .
C6 C25 C30 C29 -179.0(5) . .
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 -0.007 -0.001 -0.006 2618 804 'C6 H6'
