#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:26:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348306.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_4348306
loop_
_publ_author_name
'Wang, Qiang'
'Martin, Lee'
'Blake, Alexander J.'
'Day, Peter'
'Akutsu, Hiroki'
'Wallis, John D.'
_publ_section_title
;
 Coordination Chemistry of 2,2'-Bipyridyl- and
 2,2':6',2″-Terpyridyl-Substituted BEDT-TTFs: Formation of a
 Supramolecular Capsule Motif by the Iron(II) Tris Complex of
 2,2'-Bipyridine-4-thiomethyl-BEDT-TTF.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8543
_journal_page_last               8551
_journal_paper_doi               10.1021/acs.inorgchem.6b01101
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C63 H48 Fe N6 S27 2+, 2(P F6 -)'
_chemical_formula_sum            'C63 H48 F12 Fe N6 P2 S27'
_chemical_formula_weight         2100.48
_chemical_name_systematic
; 
Bis complex of Iron(II) tris((BEDT-TTF)methylthio-4-2,2'-bipyridine
PF6 salt. 
;
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.8874(12)
_cell_length_b                   23.8874(12)
_cell_length_c                   36.086(4)
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     17832(2)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    ' ? '
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 20088)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
See above.
;
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.64
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.85
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6963
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.89
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0955P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.137
_refine_ls_wR_factor_ref         0.149
_reflns_number_gt                3760
_reflns_number_total             6963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01101_si_002.cif
_cod_data_source_block           QWE233final
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4348306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Fe1 Fe 0.6667 0.3333 1.00325(2) 0.0513(3) Uani 1 3 d S . .
S1 S 1.01737(7) 0.64332(8) 0.65314(4) 0.1147(5) Uani 1 1 d D . .
S2 S 0.88769(8) 0.52900(7) 0.60677(4) 0.1050(5) Uani 1 1 d D . .
S3 S 0.92264(5) 0.66543(5) 0.69556(3) 0.0708(3) Uani 1 1 d . . .
S4 S 0.80987(5) 0.56425(5) 0.65570(3) 0.0673(3) Uani 1 1 d . . .
S5 S 0.82592(5) 0.66734(5) 0.75912(3) 0.0680(3) Uani 1 1 d . A .
S6 S 0.71458(5) 0.56595(5) 0.71887(3) 0.0680(3) Uani 1 1 d . A .
S7A S 0.76249(14) 0.6558(2) 0.83127(8) 0.0766(12) Uiso 0.396(5) 1 d PD A 1
S7B S 0.76442(8) 0.62527(12) 0.83236(5) 0.0649(7) Uiso 0.604(5) 1 d PD A 2
S8 S 0.62834(6) 0.51862(8) 0.78339(3) 0.1082(5) Uani 1 1 d D . .
S9 S 0.73222(6) 0.59939(6) 0.91859(3) 0.0908(4) Uani 1 1 d D . .
N21 N 0.68119(14) 0.40831(15) 0.97396(8) 0.0551(7) Uani 1 1 d . . .
N31 N 0.66205(14) 0.26112(14) 1.03210(7) 0.0543(7) Uani 1 1 d . . .
C1 C 1.0207(7) 0.6257(11) 0.6054(3) 0.125(2) Uiso 0.376(16) 1 d PDU B 1
H1A H 1.0521 0.6661 0.5927 0.150 Uiso 0.376(16) 1 calc PR B 1
H1B H 1.0375 0.5953 0.6037 0.150 Uiso 0.376(16) 1 calc PR B 1
C2 C 0.9570(5) 0.5967(10) 0.5848(5) 0.125(2) Uiso 0.376(16) 1 d PDU B 1
H2A H 0.9631 0.5823 0.5602 0.150 Uiso 0.376(16) 1 calc PR B 1
H2B H 0.9464 0.6313 0.5807 0.150 Uiso 0.376(16) 1 calc PR B 1
C1' C 1.0058(7) 0.6396(5) 0.6028(2) 0.125(2) Uiso 0.624(16) 1 d PDU B 2
H1'A H 0.9847 0.6648 0.5962 0.150 Uiso 0.624(16) 1 calc PR B 2
H1'B H 1.0487 0.6605 0.5907 0.150 Uiso 0.624(16) 1 calc PR B 2
C2' C 0.9656(4) 0.5717(5) 0.5874(3) 0.125(2) Uiso 0.624(16) 1 d PDU B 2
H2'A H 0.9884 0.5474 0.5921 0.150 Uiso 0.624(16) 1 calc PR B 2
H2'B H 0.9616 0.5744 0.5602 0.150 Uiso 0.624(16) 1 calc PR B 2
C3 C 0.9372(2) 0.6210(2) 0.66257(12) 0.0773(12) Uani 1 1 d . B .
C4 C 0.8858(2) 0.5751(2) 0.64375(12) 0.0738(12) Uani 1 1 d . B .
C5 C 0.83876(19) 0.61456(17) 0.69511(10) 0.0611(10) Uani 1 1 d . B .
C6 C 0.79922(19) 0.61529(17) 0.72069(10) 0.0612(10) Uani 1 1 d . . .
C7 C 0.7569(2) 0.6164(2) 0.78571(10) 0.0751(12) Uani 1 1 d D . .
C8 C 0.7061(2) 0.5706(2) 0.76692(11) 0.0742(12) Uani 1 1 d D A .
C9A C 0.6819(4) 0.6151(5) 0.8492(3) 0.089(4) Uiso 0.396(5) 1 d PDU A 1
H9AA H 0.6742 0.6482 0.8614 0.107 Uiso 0.396(5) 1 calc PR A 1
C10A C 0.6303(5) 0.5831(6) 0.8158(3) 0.096(4) Uiso 0.396(5) 1 d PDU A 1
H10A H 0.6356 0.6191 0.7999 0.116 Uiso 0.396(5) 1 calc PR A 1
H10B H 0.5869 0.5641 0.8271 0.116 Uiso 0.396(5) 1 calc PR A 1
C11A C 0.6723(5) 0.5650(5) 0.8782(3) 0.079(3) Uiso 0.396(5) 1 d PDU A 1
H11A H 0.6766 0.5301 0.8662 0.095 Uiso 0.396(5) 1 calc PR A 1
H11B H 0.6278 0.5455 0.8881 0.095 Uiso 0.396(5) 1 calc PR A 1
C9B C 0.6841(3) 0.5644(3) 0.84991(16) 0.0604(18) Uiso 0.604(5) 1 d PDU A 2
H9BA H 0.6835 0.5228 0.8546 0.072 Uiso 0.604(5) 1 calc PR A 2
C10B C 0.6310(4) 0.5524(4) 0.82530(18) 0.089(2) Uiso 0.604(5) 1 d PDU A 2
H10C H 0.6326 0.5942 0.8209 0.107 Uiso 0.604(5) 1 calc PR A 2
H10D H 0.5899 0.5239 0.8384 0.107 Uiso 0.604(5) 1 calc PR A 2
C11B C 0.6741(3) 0.5908(4) 0.88693(16) 0.072(2) Uiso 0.604(5) 1 d PDU A 2
H11C H 0.6305 0.5607 0.8969 0.087 Uiso 0.604(5) 1 calc PR A 2
H11D H 0.6771 0.6332 0.8827 0.087 Uiso 0.604(5) 1 calc PR A 2
C22 C 0.64872(19) 0.4094(2) 0.94414(10) 0.0629(10) Uani 1 1 d . A .
H22 H 0.6144 0.3693 0.9354 0.075 Uiso 1 1 calc R . .
C23 C 0.6617(2) 0.4650(2) 0.92515(10) 0.0662(11) Uani 1 1 d . . .
H23 H 0.6372 0.4627 0.9039 0.079 Uiso 1 1 calc R A .
C24 C 0.7114(2) 0.5244(2) 0.93776(11) 0.0686(11) Uani 1 1 d D A .
C25 C 0.7457(2) 0.5244(2) 0.96903(10) 0.0626(10) Uani 1 1 d . . .
H25 H 0.7798 0.5641 0.9784 0.075 Uiso 1 1 calc R A .
C26 C 0.73034(18) 0.46688(18) 0.98646(9) 0.0527(9) Uani 1 1 d . A .
C32 C 0.69899(17) 0.23701(17) 1.01942(9) 0.0543(9) Uani 1 1 d . . .
C33 C 0.7009(2) 0.18628(19) 1.03726(10) 0.0656(10) Uani 1 1 d . . .
H33 H 0.7265 0.1695 1.0276 0.079 Uiso 1 1 calc R . .
C34 C 0.6654(2) 0.1610(2) 1.06879(11) 0.0712(11) Uani 1 1 d . . .
H34 H 0.6667 0.1268 1.0814 0.085 Uiso 1 1 calc R . .
C35 C 0.6282(2) 0.18509(19) 1.08208(10) 0.0675(11) Uani 1 1 d . . .
H35 H 0.6035 0.1680 1.1041 0.081 Uiso 1 1 calc R . .
C36 C 0.62692(19) 0.23450(19) 1.06318(10) 0.0635(10) Uani 1 1 d . . .
H36 H 0.6003 0.2505 1.0723 0.076 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'
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N21 Fe1 N21 93.54(12) 3_665 2_655
N21 Fe1 N21 93.54(12) 3_665 .
N21 Fe1 N21 93.54(12) 2_655 .
N21 Fe1 N31 81.56(12) 3_665 .
N21 Fe1 N31 90.54(12) 2_655 .
N21 Fe1 N31 173.82(12) . .
N21 Fe1 N31 90.54(12) 3_665 2_655
N21 Fe1 N31 173.82(12) 2_655 2_655
N21 Fe1 N31 81.56(13) . 2_655
N31 Fe1 N31 94.65(11) . 2_655
N21 Fe1 N31 173.82(13) 3_665 3_665
N21 Fe1 N31 81.56(13) 2_655 3_665
N21 Fe1 N31 90.54(11) . 3_665
N31 Fe1 N31 94.65(11) . 3_665
N31 Fe1 N31 94.65(11) 2_655 3_665
C3 S1 C1 106.8(5) . .
C3 S1 C1' 93.6(5) . .
C4 S2 C2' 107.0(3) . .
C4 S2 C2 94.1(9) . .
C3 S3 C5 94.5(2) . .
C4 S4 C5 94.2(2) . .
C6 S5 C7 93.33(19) . .
C8 S6 C6 93.0(2) . .
C9A S7A C7 104.9(4) . .
C7 S7B C9B 103.8(2) . .
C10B S8 C8 101.0(3) . .
C8 S8 C10A 92.6(4) . .
C11B S9 C24 109.9(3) . .
C24 S9 C11A 95.3(3) . .
C22 N21 C26 117.0(3) . .
C22 N21 Fe1 127.9(3) . .
C26 N21 Fe1 115.1(2) . .
C32 N31 C36 117.6(3) . .
C32 N31 Fe1 115.6(2) . .
C36 N31 Fe1 126.8(3) . .
C2 C1 S1 115.3(13) . .
C2 C1 H1A 108.5 . .
S1 C1 H1A 108.5 . .
C2 C1 H1B 108.5 . .
S1 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
C1 C2 S2 117.0(12) . .
C1 C2 H2A 108.1 . .
S2 C2 H2A 108.1 . .
C1 C2 H2B 108.1 . .
S2 C2 H2B 108.1 . .
H2A C2 H2B 107.3 . .
C2' C1' S1 114.5(8) . .
C2' C1' H1'A 108.6 . .
S1 C1' H1'A 108.6 . .
C2' C1' H1'B 108.6 . .
S1 C1' H1'B 108.6 . .
H1'A C1' H1'B 107.6 . .
C1' C2' S2 113.2(9) . .
C1' C2' H2'A 108.9 . .
S2 C2' H2'A 108.9 . .
C1' C2' H2'B 108.9 . .
S2 C2' H2'B 108.9 . .
H2'A C2' H2'B 107.7 . .
C4 C3 S3 117.4(3) . .
C4 C3 S1 124.3(4) . .
S3 C3 S1 118.1(3) . .
C3 C4 S2 126.6(4) . .
C3 C4 S4 116.8(3) . .
S2 C4 S4 116.5(3) . .
C6 C5 S3 124.1(3) . .
C6 C5 S4 122.1(3) . .
S3 C5 S4 113.8(2) . .
C5 C6 S5 123.4(3) . .
C5 C6 S6 123.5(3) . .
S5 C6 S6 113.1(2) . .
C8 C7 S7B 126.9(3) . .
C8 C7 S5 116.1(3) . .
S7B C7 S5 116.7(2) . .
C8 C7 S7A 131.6(3) . .
S5 C7 S7A 109.0(2) . .
C7 C8 S8 128.0(3) . .
C7 C8 S6 117.7(3) . .
S8 C8 S6 114.0(3) . .
C11A C9A C10A 111.2(8) . .
C11A C9A S7A 112.1(7) . .
C10A C9A S7A 110.3(6) . .
C11A C9A H9AA 107.7 . .
C10A C9A H9AA 107.7 . .
S7A C9A H9AA 107.7 . .
C9A C10A S8 122.8(7) . .
C9A C10A H10A 106.6 . .
S8 C10A H10A 106.6 . .
C9A C10A H10B 106.6 . .
S8 C10A H10B 106.6 . .
H10A C10A H10B 106.6 . .
C9A C11A S9 113.5(7) . .
C9A C11A H11A 108.9 . .
S9 C11A H11A 108.9 . .
C9A C11A H11B 108.9 . .
S9 C11A H11B 108.9 . .
H11A C11A H11B 107.7 . .
C10B C9B C11B 108.0(5) . .
C10B C9B S7B 113.9(5) . .
C11B C9B S7B 106.6(4) . .
C10B C9B H9BA 109.4 . .
C11B C9B H9BA 109.4 . .
S7B C9B H9BA 109.4 . .
C9B C10B S8 117.2(5) . .
C9B C10B H10C 108.0 . .
S8 C10B H10C 108.0 . .
C9B C10B H10D 108.0 . .
S8 C10B H10D 108.0 . .
H10C C10B H10D 107.2 . .
C9B C11B S9 109.9(4) . .
C9B C11B H11C 109.7 . .
S9 C11B H11C 109.7 . .
C9B C11B H11D 109.7 . .
S9 C11B H11D 109.7 . .
H11C C11B H11D 108.2 . .
N21 C22 C23 124.3(4) . .
N21 C22 H22 117.9 . .
C23 C22 H22 117.9 . .
C22 C23 C24 118.9(4) . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
C25 C24 C23 117.7(4) . .
C25 C24 S9 117.1(4) . .
C23 C24 S9 125.2(3) . .
C26 C25 C24 120.2(4) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
N21 C26 C25 121.9(3) . .
N21 C26 C32 113.8(3) . 2_655
C25 C26 C32 124.3(4) . 2_655
N31 C32 C33 121.7(3) . .
N31 C32 C26 113.9(3) . 3_665
C33 C32 C26 124.3(4) . 3_665
C34 C33 C32 119.1(4) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C35 C34 C33 119.9(4) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C34 C35 C36 119.0(4) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
N31 C36 C35 122.6(4) . .
N31 C36 H36 118.7 . .
C35 C36 H36 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N21 1.955(3) 3_665
Fe1 N21 1.955(3) 2_655
Fe1 N21 1.955(3) .
Fe1 N31 1.970(3) .
Fe1 N31 1.970(3) 2_655
Fe1 N31 1.970(3) 3_665
S1 C3 1.745(5) .
S1 C1 1.785(9) .
S1 C1' 1.833(8) .
S2 C4 1.745(5) .
S2 C2' 1.759(7) .
S2 C2 1.818(9) .
S3 C3 1.742(5) .
S3 C5 1.749(4) .
S4 C4 1.753(5) .
S4 C5 1.765(4) .
S5 C6 1.756(4) .
S5 C7 1.765(4) .
S6 C8 1.756(4) .
S6 C6 1.760(4) .
S7A C9A 1.787(8) .
S7A C7 1.865(5) .
S7B C7 1.695(4) .
S7B C9B 1.847(5) .
S8 C10B 1.701(6) .
S8 C8 1.743(4) .
S8 C10A 1.916(8) .
S9 C11B 1.730(6) .
S9 C24 1.744(4) .
S9 C11A 1.917(8) .
N21 C22 1.334(4) .
N21 C26 1.377(4) .
N31 C32 1.352(4) .
N31 C36 1.354(4) .
C1 C2 1.515(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C1' C2' 1.518(9) .
C1' H1'A 0.9900 .
C1' H1'B 0.9900 .
C2' H2'A 0.9900 .
C2' H2'B 0.9900 .
C3 C4 1.351(6) .
C5 C6 1.327(5) .
C7 C8 1.342(6) .
C9A C11A 1.518(9) .
C9A C10A 1.616(14) .
C9A H9AA 1.0000 .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C9B C10B 1.455(9) .
C9B C11B 1.546(7) .
C9B H9BA 1.0000 .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C22 C23 1.385(5) .
C22 H22 0.9500 .
C23 C24 1.395(6) .
C23 H23 0.9500 .
C24 C25 1.394(5) .
C25 C26 1.384(5) .
C25 H25 0.9500 .
C26 C32 1.459(5) 2_655
C32 C33 1.393(5) .
C32 C26 1.459(5) 3_665
C33 C34 1.366(5) .
C33 H33 0.9500 .
C34 C35 1.364(6) .
C34 H34 0.9500 .
C35 C36 1.377(5) .
C35 H35 0.9500 .
C36 H36 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
N21 Fe1 N21 C22 91.3(2) 3_665 .
N21 Fe1 N21 C22 -2.5(3) 2_655 .
N31 Fe1 N21 C22 128.7(11) . .
N31 Fe1 N21 C22 -178.7(3) 2_655 .
N31 Fe1 N21 C22 -84.1(3) 3_665 .
N21 Fe1 N21 C26 -90.1(3) 3_665 .
N21 Fe1 N21 C26 176.2(2) 2_655 .
N31 Fe1 N21 C26 -52.6(12) . .
N31 Fe1 N21 C26 0.0(2) 2_655 .
N31 Fe1 N21 C26 94.6(2) 3_665 .
N21 Fe1 N31 C32 -0.3(2) 3_665 .
N21 Fe1 N31 C32 93.2(2) 2_655 .
N21 Fe1 N31 C32 -38.1(12) . .
N31 Fe1 N31 C32 -90.2(3) 2_655 .
N31 Fe1 N31 C32 174.8(2) 3_665 .
N21 Fe1 N31 C36 178.5(3) 3_665 .
N21 Fe1 N31 C36 -88.0(3) 2_655 .
N21 Fe1 N31 C36 140.7(11) . .
N31 Fe1 N31 C36 88.7(2) 2_655 .
N31 Fe1 N31 C36 -6.4(3) 3_665 .
C3 S1 C1 C2 0(2) . .
C1' S1 C1 C2 -48.4(15) . .
S1 C1 C2 S2 -49(3) . .
C4 S2 C2 C1 66(2) . .
C2' S2 C2 C1 -58.7(16) . .
C3 S1 C1' C2' -71.2(13) . .
C1 S1 C1' C2' 63(2) . .
S1 C1' C2' S2 58.2(19) . .
C4 S2 C2' C1' -9.2(14) . .
C2 S2 C2' C1' 49.5(14) . .
C5 S3 C3 C4 11.9(4) . .
C5 S3 C3 S1 -173.7(2) . .
C1 S1 C3 C4 26.3(9) . .
C1' S1 C3 C4 40.5(5) . .
C1 S1 C3 S3 -147.7(9) . .
C1' S1 C3 S3 -133.5(4) . .
S3 C3 C4 S2 174.0(2) . .
S1 C3 C4 S2 0.0(6) . .
S3 C3 C4 S4 -1.6(5) . .
S1 C3 C4 S4 -175.7(2) . .
C2' S2 C4 C3 -21.6(7) . .
C2 S2 C4 C3 -41.5(7) . .
C2' S2 C4 S4 154.1(6) . .
C2 S2 C4 S4 134.2(6) . .
C5 S4 C4 C3 -9.4(3) . .
C5 S4 C4 S2 174.4(2) . .
C3 S3 C5 C6 165.5(3) . .
C3 S3 C5 S4 -17.9(2) . .
C4 S4 C5 C6 -166.2(3) . .
C4 S4 C5 S3 17.2(2) . .
S3 C5 C6 S5 -0.6(5) . .
S4 C5 C6 S5 -176.9(2) . .
S3 C5 C6 S6 177.4(2) . .
S4 C5 C6 S6 1.1(5) . .
C7 S5 C6 C5 -156.3(3) . .
C7 S5 C6 S6 25.5(2) . .
C8 S6 C6 C5 156.8(3) . .
C8 S6 C6 S5 -25.0(2) . .
C9B S7B C7 C8 -6.5(5) . .
C9B S7B C7 S5 -179.4(3) . .
C9B S7B C7 S7A 104.4(4) . .
C6 S5 C7 C8 -16.0(4) . .
C6 S5 C7 S7B 157.7(3) . .
C6 S5 C7 S7A -177.8(3) . .
C9A S7A C7 C8 4.0(6) . .
C9A S7A C7 S7B -84.5(5) . .
C9A S7A C7 S5 162.0(4) . .
S7B C7 C8 S8 14.7(7) . .
S5 C7 C8 S8 -172.4(3) . .
S7A C7 C8 S8 -15.7(7) . .
S7B C7 C8 S6 -171.9(3) . .
S5 C7 C8 S6 1.0(5) . .
S7A C7 C8 S6 157.7(3) . .
C10B S8 C8 C7 11.6(6) . .
C10A S8 C8 C7 35.5(6) . .
C10B S8 C8 S6 -162.0(4) . .
C10A S8 C8 S6 -138.1(4) . .
C6 S6 C8 C7 14.5(4) . .
C6 S6 C8 S8 -171.2(3) . .
C7 S7A C9A C11A 100.9(8) . .
C7 S7A C9A C10A -23.6(8) . .
C11A C9A C10A S8 -64.2(12) . .
S7A C9A C10A S8 60.9(11) . .
C10B S8 C10A C9A 48.9(10) . .
C8 S8 C10A C9A -61.8(9) . .
C10A C9A C11A S9 179.7(7) . .
S7A C9A C11A S9 55.7(11) . .
C11B S9 C11A C9A 53.5(10) . .
C24 S9 C11A C9A -169.9(8) . .
C7 S7B C9B C10B -31.7(6) . .
C7 S7B C9B C11B -150.8(4) . .
C11B C9B C10B S8 -176.4(6) . .
S7B C9B C10B S8 65.3(7) . .
C8 S8 C10B C9B -52.4(7) . .
C10A S8 C10B C9B -124.6(14) . .
C10B C9B C11B S9 175.0(5) . .
S7B C9B C11B S9 -62.1(6) . .
C24 S9 C11B C9B -78.9(5) . .
C11A S9 C11B C9B -32.2(10) . .
C26 N21 C22 C23 0.6(5) . .
Fe1 N21 C22 C23 179.2(3) . .
N21 C22 C23 C24 -0.7(6) . .
C22 C23 C24 C25 0.2(5) . .
C22 C23 C24 S9 -177.1(3) . .
C11B S9 C24 C25 -167.2(3) . .
C11A S9 C24 C25 177.9(5) . .
C11B S9 C24 C23 10.1(4) . .
C11A S9 C24 C23 -4.7(5) . .
C23 C24 C25 C26 0.2(5) . .
S9 C24 C25 C26 177.8(3) . .
C22 N21 C26 C25 -0.1(5) . .
Fe1 N21 C26 C25 -178.9(3) . .
C22 N21 C26 C32 179.2(3) . 2_655
Fe1 N21 C26 C32 0.4(4) . 2_655
C24 C25 C26 N21 -0.3(5) . .
C24 C25 C26 C32 -179.5(3) . 2_655
C36 N31 C32 C33 0.5(5) . .
Fe1 N31 C32 C33 179.5(3) . .
C36 N31 C32 C26 -178.4(3) . 3_665
Fe1 N31 C32 C26 0.6(4) . 3_665
N31 C32 C33 C34 -1.3(6) . .
C26 C32 C33 C34 177.5(3) 3_665 .
C32 C33 C34 C35 0.8(6) . .
C33 C34 C35 C36 0.3(6) . .
C32 N31 C36 C35 0.7(5) . .
Fe1 N31 C36 C35 -178.1(3) . .
C34 C35 C36 N31 -1.1(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 -0.026 -0.018 -0.001 7425 3747 ' '
2 0.000 0.000 0.500 160 56 ' '
3 0.333 0.667 0.167 162 56 ' '
4 0.667 0.333 0.833 162 56 ' '
