#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:14:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179528 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/25/4342593.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_4342593
loop_
_publ_author_name
'Feltham, Humphrey L. C.'
'Johnson, Chloe'
'Elliott, Anastasia B. S.'
'Gordon, Keith C.'
'Albrecht, Martin'
'Brooker, Sally'
_publ_section_title
;
 "Tail" Tuning of Iron(II) Spin Crossover Temperature by 100 K.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2902
_journal_page_last               2909
_journal_paper_doi               10.1021/ic503040f
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C49 H24 F23 Fe N12 S2'
_chemical_formula_weight         1337.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.764(3)
_cell_angle_beta                 92.987(3)
_cell_angle_gamma                95.902(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3784(3)
_cell_length_b                   12.1968(3)
_cell_length_c                   21.7151(10)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.14
_cell_volume                     2976.55(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Supernova'
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36845
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 abspack'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         3.309
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         11694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.352
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2506
_reflns_number_gt                7271
_reflns_number_total             11694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503040f_si_002.cif
_cod_data_source_block           hf1091_100K_SQUEEZE_2_in_manuscript
_cod_depositor_comments
'Adding full bibliography for 4342591--4342596.cif.'
_cod_original_cell_volume        2976.54(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0000 1.0000 0.5000 0.0126(3) Uani 1 2 d S
Fe2 Fe -1.5000 1.5000 1.5000 0.0119(3) Uani 1 2 d S
C1 C 0.0755(4) 1.2412(4) 0.4947(3) 0.0148(11) Uani 1 1 d .
H1 H 0.1301 1.2177 0.4659 0.018 Uiso 1 1 calc R
C2 C 0.0757(5) 1.3542(4) 0.5121(2) 0.0153(11) Uani 1 1 d .
H2 H 0.1301 1.4065 0.4958 0.018 Uiso 1 1 calc R
C3 C -0.0057(4) 1.3897(4) 0.5540(3) 0.0172(12) Uani 1 1 d .
H3 H -0.0078 1.4665 0.5661 0.021 Uiso 1 1 calc R
C4 C -0.0817(5) 1.3127(4) 0.5772(3) 0.0168(12) Uani 1 1 d .
H4 H -0.1382 1.3354 0.6053 0.020 Uiso 1 1 calc R
C5 C -0.0757(4) 1.2001(4) 0.5594(2) 0.0142(11) Uani 1 1 d .
C6 C -0.1413(4) 1.1058(4) 0.5829(2) 0.0127(11) Uiso 1 1 d .
C7 C -0.2393(4) 0.9865(4) 0.6349(2) 0.0130(11) Uani 1 1 d .
C8 C -0.3160(4) 0.9379(4) 0.6787(2) 0.0146(11) Uani 1 1 d .
C9 C -0.3735(5) 0.7871(4) 0.7360(3) 0.0249(14) Uani 1 1 d .
H9 H -0.3688 0.7135 0.7458 0.030 Uiso 1 1 calc R
C10 C -0.4480(5) 0.8559(4) 0.7672(3) 0.0203(12) Uani 1 1 d .
H10 H -0.4930 0.8309 0.7998 0.024 Uiso 1 1 calc R
C11 C -0.4541(5) 0.9605(4) 0.7494(3) 0.0219(13) Uani 1 1 d .
H11 H -0.5072 1.0055 0.7693 0.026 Uiso 1 1 calc R
C12 C -0.3075(5) 0.8295(4) 0.6910(3) 0.0222(13) Uani 1 1 d .
H12 H -0.2568 0.7852 0.6685 0.027 Uiso 1 1 calc R
C13 C -0.2719(5) 1.1906(4) 0.6609(3) 0.0161(12) Uani 1 1 d .
C14 C -0.3671(5) 1.2323(4) 0.6348(2) 0.0155(11) Uani 1 1 d .
H14 H -0.4001 1.2018 0.5949 0.019 Uiso 1 1 calc R
C15 C -0.4149(5) 1.3186(4) 0.6665(3) 0.0170(12) Uani 1 1 d .
H15 H -0.4827 1.3467 0.6493 0.020 Uiso 1 1 calc R
C16 C -0.3633(4) 1.3644(4) 0.7240(2) 0.0136(11) Uani 1 1 d .
C17 C -0.2656(5) 1.3197(4) 0.7502(3) 0.0228(13) Uani 1 1 d .
H17 H -0.2302 1.3507 0.7895 0.027 Uiso 1 1 calc R
C18 C -0.2213(5) 1.2310(4) 0.7187(3) 0.0210(13) Uani 1 1 d .
H18 H -0.1571 1.1983 0.7365 0.025 Uiso 1 1 calc R
C19 C -0.4086(5) 1.4612(4) 0.7587(3) 0.0185(12) Uani 1 1 d .
C20 C -0.4975(5) 1.4309(4) 0.8069(3) 0.0222(13) Uani 1 1 d .
C21 C -0.5607(5) 1.5297(4) 0.8364(3) 0.0217(13) Uani 1 1 d .
C22 C -0.6275(5) 1.5079(4) 0.8962(3) 0.0210(13) Uani 1 1 d .
C23 C -0.7121(5) 1.5965(5) 0.9138(3) 0.0226(13) Uani 1 1 d .
C24 C -0.7515(5) 1.5938(5) 0.9813(3) 0.0251(13) Uani 1 1 d .
C25 C -0.8571(6) 1.6607(5) 0.9962(3) 0.0332(15) Uani 1 1 d .
C26 C -0.8765(7) 1.6847(6) 1.0641(3) 0.0423(18) Uani 1 1 d .
N1 N 0.0017(4) 1.1643(3) 0.5170(2) 0.0149(10) Uani 1 1 d .
N2 N -0.1127(4) 1.0070(3) 0.56437(19) 0.0132(9) Uani 1 1 d .
N3 N -0.1758(4) 0.9305(3) 0.5970(2) 0.0128(9) Uani 1 1 d .
N4 N -0.3906(4) 1.0026(4) 0.7061(2) 0.0206(10) Uiso 1 1 d .
N5 N -0.2208(4) 1.0985(3) 0.6271(2) 0.0140(9) Uani 1 1 d .
N6 N 0.1301(4) 1.0099(3) 0.5619(2) 0.0134(9) Uani 1 1 d .
F1 F -0.3179(3) 1.5313(2) 0.78822(16) 0.0268(8) Uani 1 1 d .
F2 F -0.4665(3) 1.5202(2) 0.71860(15) 0.0231(7) Uani 1 1 d .
F3 F -0.5792(3) 1.3525(2) 0.78189(15) 0.0244(7) Uani 1 1 d .
F4 F -0.4372(3) 1.3907(3) 0.85421(15) 0.0275(8) Uani 1 1 d .
F5 F -0.6407(3) 1.5541(3) 0.79386(15) 0.0322(9) Uani 1 1 d .
F6 F -0.4815(3) 1.6192(3) 0.85101(18) 0.0353(9) Uani 1 1 d .
F7 F -0.5491(3) 1.5058(3) 0.94268(16) 0.0371(9) Uani 1 1 d .
F8 F -0.6923(3) 1.4092(3) 0.88433(18) 0.0355(9) Uani 1 1 d .
F9 F -0.6577(3) 1.6973(3) 0.90866(18) 0.0377(9) Uani 1 1 d .
F10 F -0.8084(3) 1.5799(3) 0.87565(16) 0.0363(9) Uani 1 1 d .
F11 F -0.6608(3) 1.6375(3) 1.02115(17) 0.0435(10) Uani 1 1 d .
F12 F -0.7793(4) 1.4898(3) 0.99208(18) 0.0427(10) Uani 1 1 d .
F13 F -0.8419(3) 1.7584(3) 0.97128(17) 0.0374(9) Uani 1 1 d .
F14 F -0.9569(3) 1.6026(3) 0.96730(19) 0.0424(10) Uani 1 1 d .
F15 F -0.8809(4) 1.5911(3) 1.09228(18) 0.0473(10) Uani 1 1 d .
F16 F -0.7958(4) 1.7587(3) 1.09262(18) 0.0501(11) Uani 1 1 d .
F17 F -0.9826(4) 1.7257(4) 1.0702(2) 0.0626(13) Uani 1 1 d .
S1 S 0.32261(12) 1.06416(11) 0.65008(7) 0.0212(3) Uani 1 1 d .
C27 C 0.2087(5) 1.0315(4) 0.5990(3) 0.0167(12) Uani 1 1 d .
C28 C -1.5731(5) 1.2578(4) 1.5059(2) 0.0159(11) Uani 1 1 d .
H28 H -1.6291 1.2810 1.5340 0.019 Uiso 1 1 calc R
C29 C -1.5714(5) 1.1459(4) 1.4897(2) 0.0160(12) Uani 1 1 d .
H29 H -1.6248 1.0937 1.5068 0.019 Uiso 1 1 calc R
C30 C -1.4927(5) 1.1105(4) 1.4492(3) 0.0194(12) Uani 1 1 d .
H30 H -1.4907 1.0335 1.4377 0.023 Uiso 1 1 calc R
C31 C -1.4148(5) 1.1888(4) 1.4247(2) 0.0156(11) Uani 1 1 d .
H31 H -1.3584 1.1666 1.3966 0.019 Uiso 1 1 calc R
C32 C -1.4228(5) 1.3005(4) 1.4431(2) 0.0146(11) Uani 1 1 d .
C33 C -1.3598(5) 1.3933(4) 1.4174(2) 0.0146(11) Uiso 1 1 d .
C34 C -1.2625(5) 1.5113(4) 1.3649(3) 0.0153(12) Uani 1 1 d .
C35 C -1.1887(5) 1.5629(4) 1.3200(2) 0.0171(12) Uani 1 1 d .
C36 C -1.1333(5) 1.7176(5) 1.2652(3) 0.0281(14) Uani 1 1 d .
H36 H -1.1385 1.7920 1.2569 0.034 Uiso 1 1 calc R
C37 C -1.0617(5) 1.6537(5) 1.2328(3) 0.0235(13) Uani 1 1 d .
H37 H -1.0183 1.6819 1.2005 0.028 Uiso 1 1 calc R
C38 C -1.0531(5) 1.5461(5) 1.2476(3) 0.0217(13) Uani 1 1 d .
H38 H -0.9993 1.5034 1.2265 0.026 Uiso 1 1 calc R
C39 C -1.1982(5) 1.6728(4) 1.3105(3) 0.0199(12) Uani 1 1 d .
H39 H -1.2479 1.7159 1.3344 0.024 Uiso 1 1 calc R
C40 C -1.2249(4) 1.3116(4) 1.3413(3) 0.0152(11) Uani 1 1 d .
C41 C -1.1196(5) 1.2800(4) 1.3657(3) 0.0172(12) Uani 1 1 d .
H41 H -1.0849 1.3132 1.4047 0.021 Uiso 1 1 calc R
C42 C -1.0664(5) 1.1982(4) 1.3314(2) 0.0158(11) Uiso 1 1 d .
H42 H -0.9948 1.1748 1.3472 0.019 Uiso 1 1 calc R
C43 C -1.1171(5) 1.1511(4) 1.2747(3) 0.0180(12) Uiso 1 1 d .
C44 C -1.2254(5) 1.1805(4) 1.2520(2) 0.0157(11) Uani 1 1 d .
H44 H -1.2612 1.1461 1.2134 0.019 Uiso 1 1 calc R
C45 C -1.2799(5) 1.2601(4) 1.2861(2) 0.0159(11) Uiso 1 1 d .
H45 H -1.3546 1.2793 1.2718 0.019 Uiso 1 1 calc R
C46 C -1.0525(5) 1.0748(4) 1.2340(3) 0.0233(13) Uiso 1 1 d .
C47 C -0.9847(5) 1.1374(5) 1.1852(3) 0.0272(14) Uiso 1 1 d .
C48 C -0.9112(5) 1.0755(5) 1.1418(3) 0.0246(13) Uiso 1 1 d .
C53 C -1.2871(4) 1.5361(4) 1.5971(2) 0.0114(10) Uiso 1 1 d .
N7 N -1.4998(4) 1.3355(3) 1.4840(2) 0.0131(9) Uani 1 1 d .
N8 N -1.3888(4) 1.4934(3) 1.43397(19) 0.0117(9) Uiso 1 1 d .
N9 N -1.3295(4) 1.5675(3) 1.4018(2) 0.0155(10) Uani 1 1 d .
N10 N -1.1168(4) 1.5005(3) 1.2899(2) 0.0176(10) Uani 1 1 d .
N11 N -1.2783(4) 1.3995(3) 1.3740(2) 0.0129(9) Uani 1 1 d .
N12 N -1.3668(4) 1.5117(3) 1.5607(2) 0.0148(9) Uiso 1 1 d .
F18 F -1.1271(3) 0.9915(3) 1.20219(16) 0.0296(8) Uiso 1 1 d .
F19 F -0.9722(3) 1.0255(3) 1.26702(16) 0.0290(8) Uiso 1 1 d .
F21 F -0.9141(3) 1.2227(3) 1.21607(18) 0.0389(9) Uiso 1 1 d .
F20 F -1.0675(3) 1.1795(3) 1.14978(18) 0.0403(9) Uiso 1 1 d .
F22 F -0.8269(4) 1.0302(4) 1.1739(2) 0.0645(13) Uiso 1 1 d .
F23 F -0.9737(5) 0.9829(4) 1.1133(3) 0.0812(16) Uiso 1 1 d .
S2 S -1.17276(12) 1.56958(10) 1.64722(6) 0.0179(3) 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'
F F 0.0171 0.0103 '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'
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_1
_geom_angle_site_symmetry_3
N6 Fe1 N6 179.999(2) . 2_576
N6 Fe1 N2 90.79(17) . .
N6 Fe1 N2 89.21(17) 2_576 .
N6 Fe1 N2 89.21(17) . 2_576
N6 Fe1 N2 90.79(17) 2_576 2_576
N2 Fe1 N2 180.00(16) . 2_576
N6 Fe1 N1 92.33(16) . 2_576
N6 Fe1 N1 87.66(16) 2_576 2_576
N2 Fe1 N1 99.87(18) . 2_576
N2 Fe1 N1 80.13(18) 2_576 2_576
N6 Fe1 N1 87.67(16) . .
N6 Fe1 N1 92.33(16) 2_576 .
N2 Fe1 N1 80.13(18) . .
N2 Fe1 N1 99.87(18) 2_576 .
N1 Fe1 N1 179.998(1) 2_576 .
N12 Fe2 N12 179.999(3) . 2_288
N12 Fe2 N8 91.02(17) . 2_288
N12 Fe2 N8 88.98(18) 2_288 2_288
N12 Fe2 N8 88.98(18) . .
N12 Fe2 N8 91.02(17) 2_288 .
N8 Fe2 N8 179.998(3) 2_288 .
N12 Fe2 N7 88.07(16) . 2_288
N12 Fe2 N7 91.93(16) 2_288 2_288
N8 Fe2 N7 80.36(17) 2_288 2_288
N8 Fe2 N7 99.64(17) . 2_288
N12 Fe2 N7 91.93(16) . .
N12 Fe2 N7 88.07(16) 2_288 .
N8 Fe2 N7 99.64(17) 2_288 .
N8 Fe2 N7 80.36(17) . .
N7 Fe2 N7 179.998(4) 2_288 .
N1 C1 C2 122.8(5) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 118.9(5) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C4 C3 C2 119.2(5) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 119.3(5) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 122.0(5) . .
N1 C5 C6 110.3(4) . .
C4 C5 C6 127.6(5) . .
N2 C6 N5 109.8(4) . .
N2 C6 C5 117.3(5) . .
N5 C6 C5 132.4(4) . .
N3 C7 N5 109.6(5) . .
N3 C7 C8 124.7(4) . .
N5 C7 C8 125.7(5) . .
N4 C8 C12 123.4(5) . .
N4 C8 C7 117.2(4) . .
C12 C8 C7 119.4(5) . .
C12 C9 C10 118.1(5) . .
C12 C9 H9 120.9 . .
C10 C9 H9 120.9 . .
C11 C10 C9 118.1(5) . .
C11 C10 H10 120.9 . .
C9 C10 H10 120.9 . .
N4 C11 C10 124.3(5) . .
N4 C11 H11 117.8 . .
C10 C11 H11 117.8 . .
C9 C12 C8 119.0(5) . .
C9 C12 H12 120.5 . .
C8 C12 H12 120.5 . .
C14 C13 C18 122.6(5) . .
C14 C13 N5 119.6(5) . .
C18 C13 N5 117.8(4) . .
C13 C14 C15 119.6(5) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C14 C15 C16 119.5(4) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C15 C16 C17 119.9(5) . .
C15 C16 C19 121.4(4) . .
C17 C16 C19 118.7(5) . .
C18 C17 C16 119.8(5) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C13 C18 C17 118.5(5) . .
C13 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
F1 C19 F2 107.0(4) . .
F1 C19 C16 110.8(4) . .
F2 C19 C16 110.1(4) . .
F1 C19 C20 108.1(5) . .
F2 C19 C20 106.0(4) . .
C16 C19 C20 114.5(4) . .
F3 C20 F4 108.3(4) . .
F3 C20 C19 110.0(5) . .
F4 C20 C19 107.9(4) . .
F3 C20 C21 108.4(5) . .
F4 C20 C21 107.0(4) . .
C19 C20 C21 115.0(4) . .
F5 C21 F6 108.3(4) . .
F5 C21 C20 107.9(4) . .
F6 C21 C20 109.8(5) . .
F5 C21 C22 107.3(4) . .
F6 C21 C22 107.6(5) . .
C20 C21 C22 115.7(4) . .
F7 C22 F8 110.1(4) . .
F7 C22 C23 109.3(4) . .
F8 C22 C23 108.3(5) . .
F7 C22 C21 109.0(5) . .
F8 C22 C21 107.2(4) . .
C23 C22 C21 112.9(4) . .
F10 C23 F9 108.5(4) . .
F10 C23 C22 109.8(4) . .
F9 C23 C22 109.4(5) . .
F10 C23 C24 108.1(5) . .
F9 C23 C24 108.3(5) . .
C22 C23 C24 112.6(4) . .
F12 C24 F11 108.0(5) . .
F12 C24 C25 109.0(5) . .
F11 C24 C25 106.7(5) . .
F12 C24 C23 109.4(5) . .
F11 C24 C23 109.1(5) . .
C25 C24 C23 114.5(5) . .
F13 C25 F14 106.9(5) . .
F13 C25 C26 108.4(5) . .
F14 C25 C26 108.8(6) . .
F13 C25 C24 109.2(5) . .
F14 C25 C24 107.8(5) . .
C26 C25 C24 115.4(5) . .
F16 C26 F15 109.9(6) . .
F16 C26 F17 107.0(6) . .
F15 C26 F17 107.3(6) . .
F16 C26 C25 112.5(6) . .
F15 C26 C25 110.7(6) . .
F17 C26 C25 109.2(6) . .
C1 N1 C5 117.7(4) . .
C1 N1 Fe1 126.4(3) . .
C5 N1 Fe1 115.7(3) . .
C6 N2 N3 108.2(4) . .
C6 N2 Fe1 116.1(3) . .
N3 N2 Fe1 135.7(3) . .
C7 N3 N2 107.0(4) . .
C11 N4 C8 116.8(4) . .
C6 N5 C7 105.4(4) . .
C6 N5 C13 126.7(4) . .
C7 N5 C13 127.9(5) . .
C27 N6 Fe1 170.6(4) . .
N6 C27 S1 178.2(5) . .
N7 C28 C29 123.3(5) . .
N7 C28 H28 118.4 . .
C29 C28 H28 118.4 . .
C30 C29 C28 119.5(5) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C29 C30 C31 119.2(5) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C32 C31 C30 117.7(5) . .
C32 C31 H31 121.2 . .
C30 C31 H31 121.2 . .
N7 C32 C31 123.1(5) . .
N7 C32 C33 111.1(4) . .
C31 C32 C33 125.5(5) . .
N8 C33 N11 109.1(4) . .
N8 C33 C32 118.0(5) . .
N11 C33 C32 132.7(4) . .
N9 C34 N11 109.7(5) . .
N9 C34 C35 122.9(4) . .
N11 C34 C35 127.3(5) . .
N10 C35 C39 123.5(5) . .
N10 C35 C34 117.4(4) . .
C39 C35 C34 119.2(5) . .
C37 C36 C39 119.1(5) . .
C37 C36 H36 120.5 . .
C39 C36 H36 120.5 . .
C36 C37 C38 118.9(5) . .
C36 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
N10 C38 C37 122.9(5) . .
N10 C38 H38 118.5 . .
C37 C38 H38 118.5 . .
C36 C39 C35 118.1(5) . .
C36 C39 H39 120.9 . .
C35 C39 H39 120.9 . .
C45 C40 C41 121.7(5) . .
C45 C40 N11 118.9(4) . .
C41 C40 N11 119.4(5) . .
C42 C41 C40 118.2(5) . .
C42 C41 H41 120.9 . .
C40 C41 H41 120.9 . .
C43 C42 C41 120.3(5) . .
C43 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
C42 C43 C44 120.7(5) . .
C42 C43 C46 120.4(5) . .
C44 C43 C46 118.7(5) . .
C45 C44 C43 119.4(5) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C44 C45 C40 119.5(5) . .
C44 C45 H45 120.3 . .
C40 C45 H45 120.3 . .
F19 C46 F18 106.4(4) . .
F19 C46 C43 112.0(5) . .
F18 C46 C43 111.9(5) . .
F19 C46 C47 107.5(5) . .
F18 C46 C47 107.1(5) . .
C43 C46 C47 111.6(5) . .
F21 C47 F20 108.1(4) . .
F21 C47 C48 107.8(5) . .
F20 C47 C48 107.0(5) . .
F21 C47 C46 107.6(5) . .
F20 C47 C46 106.6(5) . .
C48 C47 C46 119.3(5) . .
F23 C48 F22 100.0(5) . .
F23 C48 C47 111.1(5) . .
F22 C48 C47 110.4(5) . .
N12 C53 S2 178.7(5) . .
C28 N7 C32 117.2(4) . .
C28 N7 Fe2 126.9(4) . .
C32 N7 Fe2 115.7(3) . .
C33 N8 N9 110.0(4) . .
C33 N8 Fe2 114.3(3) . .
N9 N8 Fe2 135.7(3) . .
C34 N9 N8 106.6(4) . .
C35 N10 C38 117.3(4) . .
C33 N11 C34 104.6(4) . .
C33 N11 C40 128.7(4) . .
C34 N11 C40 126.6(5) . .
C53 N12 Fe2 169.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N6 1.933(4) .
Fe1 N6 1.933(4) 2_576
Fe1 N2 1.947(4) .
Fe1 N2 1.947(4) 2_576
Fe1 N1 1.999(4) 2_576
Fe1 N1 1.999(4) .
Fe2 N12 1.941(4) .
Fe2 N12 1.941(4) 2_288
Fe2 N8 1.962(4) 2_288
Fe2 N8 1.962(4) .
Fe2 N7 2.002(4) 2_288
Fe2 N7 2.002(4) .
C1 N1 1.338(7) .
C1 C2 1.392(7) .
C1 H1 0.9500 .
C2 C3 1.402(8) .
C2 H2 0.9500 .
C3 C4 1.363(8) .
C3 H3 0.9500 .
C4 C5 1.399(7) .
C4 H4 0.9500 .
C5 N1 1.377(7) .
C5 C6 1.456(7) .
C6 N2 1.310(6) .
C6 N5 1.356(7) .
C7 N3 1.311(7) .
C7 N5 1.389(6) .
C7 C8 1.452(8) .
C8 N4 1.339(7) .
C8 C12 1.387(7) .
C9 C12 1.373(8) .
C9 C10 1.405(8) .
C9 H9 0.9500 .
C10 C11 1.379(7) .
C10 H10 0.9500 .
C11 N4 1.326(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.363(7) .
C13 C18 1.375(8) .
C13 N5 1.468(6) .
C14 C15 1.375(7) .
C14 H14 0.9500 .
C15 C16 1.389(7) .
C15 H15 0.9500 .
C16 C17 1.407(7) .
C16 C19 1.488(7) .
C17 C18 1.375(8) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 F1 1.359(6) .
C19 F2 1.369(6) .
C19 C20 1.539(8) .
C20 F3 1.317(7) .
C20 F4 1.365(6) .
C20 C21 1.566(8) .
C21 F5 1.339(6) .
C21 F6 1.343(7) .
C21 C22 1.570(8) .
C22 F7 1.316(6) .
C22 F8 1.340(7) .
C22 C23 1.552(7) .
C23 F10 1.324(6) .
C23 F9 1.336(7) .
C23 C24 1.557(8) .
C24 F12 1.323(7) .
C24 F11 1.341(7) .
C24 C25 1.550(8) .
C25 F13 1.357(7) .
C25 F14 1.363(8) .
C25 C26 1.505(10) .
C26 F16 1.304(9) .
C26 F15 1.347(8) .
C26 F17 1.361(8) .
N2 N3 1.391(6) .
N6 C27 1.163(7) .
S1 C27 1.650(6) .
C28 N7 1.338(7) .
C28 C29 1.378(7) .
C28 H28 0.9500 .
C29 C30 1.359(8) .
C29 H29 0.9500 .
C30 C31 1.399(8) .
C30 H30 0.9500 .
C31 C32 1.395(7) .
C31 H31 0.9500 .
C32 N7 1.348(7) .
C32 C33 1.451(7) .
C33 N8 1.317(6) .
C33 N11 1.358(7) .
C34 N9 1.324(7) .
C34 N11 1.391(6) .
C34 C35 1.468(8) .
C35 N10 1.327(7) .
C35 C39 1.390(7) .
C36 C37 1.358(8) .
C36 C39 1.382(8) .
C36 H36 0.9500 .
C37 C38 1.394(8) .
C37 H37 0.9500 .
C38 N10 1.330(7) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C45 1.383(7) .
C40 C41 1.391(7) .
C40 N11 1.432(7) .
C41 C42 1.392(7) .
C41 H41 0.9500 .
C42 C43 1.377(7) .
C42 H42 0.9500 .
C43 C44 1.398(7) .
C43 C46 1.493(8) .
C44 C45 1.378(7) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 F19 1.356(6) .
C46 F18 1.361(7) .
C46 C47 1.558(9) .
C47 F21 1.345(7) .
C47 F20 1.359(7) .
C47 C48 1.491(9) .
C48 F23 1.346(8) .
C48 F22 1.351(7) .
C53 N12 1.166(6) .
C53 S2 1.642(5) .
N8 N9 1.346(6) .
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
N1 C1 C2 C3 -0.9(7) .
C1 C2 C3 C4 0.8(7) .
C2 C3 C4 C5 0.9(7) .
C3 C4 C5 N1 -2.6(7) .
C3 C4 C5 C6 174.2(5) .
N1 C5 C6 N2 4.2(6) .
C4 C5 C6 N2 -172.9(5) .
N1 C5 C6 N5 175.5(5) .
C4 C5 C6 N5 -1.6(9) .
N3 C7 C8 N4 -168.4(5) .
N5 C7 C8 N4 12.3(7) .
N3 C7 C8 C12 12.8(8) .
N5 C7 C8 C12 -166.5(5) .
C12 C9 C10 C11 2.3(8) .
C9 C10 C11 N4 -2.7(9) .
C10 C9 C12 C8 0.7(8) .
N4 C8 C12 C9 -3.9(8) .
C7 C8 C12 C9 174.8(5) .
C18 C13 C14 C15 0.5(9) .
N5 C13 C14 C15 179.9(5) .
C13 C14 C15 C16 1.9(8) .
C14 C15 C16 C17 -2.3(8) .
C14 C15 C16 C19 177.1(5) .
C15 C16 C17 C18 0.1(8) .
C19 C16 C17 C18 -179.3(5) .
C14 C13 C18 C17 -2.7(9) .
N5 C13 C18 C17 177.9(5) .
C16 C17 C18 C13 2.3(9) .
C15 C16 C19 F1 -142.4(5) .
C17 C16 C19 F1 37.0(7) .
C15 C16 C19 F2 -24.2(7) .
C17 C16 C19 F2 155.2(5) .
C15 C16 C19 C20 95.1(6) .
C17 C16 C19 C20 -85.5(6) .
F1 C19 C20 F3 -172.2(4) .
F2 C19 C20 F3 73.4(5) .
C16 C19 C20 F3 -48.2(6) .
F1 C19 C20 F4 -54.2(5) .
F2 C19 C20 F4 -168.6(4) .
C16 C19 C20 F4 69.8(6) .
F1 C19 C20 C21 65.1(5) .
F2 C19 C20 C21 -49.3(6) .
C16 C19 C20 C21 -170.9(4) .
F3 C20 C21 F5 -49.7(6) .
F4 C20 C21 F5 -166.3(4) .
C19 C20 C21 F5 73.9(6) .
F3 C20 C21 F6 -167.5(4) .
F4 C20 C21 F6 75.8(6) .
C19 C20 C21 F6 -43.9(6) .
F3 C20 C21 C22 70.5(6) .
F4 C20 C21 C22 -46.1(6) .
C19 C20 C21 C22 -165.9(5) .
F5 C21 C22 F7 -167.5(4) .
F6 C21 C22 F7 -51.1(5) .
C20 C21 C22 F7 72.0(6) .
F5 C21 C22 F8 73.4(5) .
F6 C21 C22 F8 -170.2(4) .
C20 C21 C22 F8 -47.1(6) .
F5 C21 C22 C23 -45.7(6) .
F6 C21 C22 C23 70.6(6) .
C20 C21 C22 C23 -166.2(5) .
F7 C22 C23 F10 -163.4(5) .
F8 C22 C23 F10 -43.5(6) .
C21 C22 C23 F10 75.0(6) .
F7 C22 C23 F9 77.6(6) .
F8 C22 C23 F9 -162.5(4) .
C21 C22 C23 F9 -44.0(6) .
F7 C22 C23 C24 -42.9(7) .
F8 C22 C23 C24 77.0(6) .
C21 C22 C23 C24 -164.5(5) .
F10 C23 C24 F12 77.5(5) .
F9 C23 C24 F12 -165.1(4) .
C22 C23 C24 F12 -44.0(6) .
F10 C23 C24 F11 -164.5(4) .
F9 C23 C24 F11 -47.1(6) .
C22 C23 C24 F11 74.0(6) .
F10 C23 C24 C25 -45.1(7) .
F9 C23 C24 C25 72.3(6) .
C22 C23 C24 C25 -166.6(5) .
F12 C24 C25 F13 -165.0(5) .
F11 C24 C25 F13 78.6(6) .
C23 C24 C25 F13 -42.2(7) .
F12 C24 C25 F14 -49.2(6) .
F11 C24 C25 F14 -165.7(5) .
C23 C24 C25 F14 73.6(6) .
F12 C24 C25 C26 72.6(7) .
F11 C24 C25 C26 -43.8(8) .
C23 C24 C25 C26 -164.6(6) .
F13 C25 C26 F16 -50.8(7) .
F14 C25 C26 F16 -166.7(5) .
C24 C25 C26 F16 72.0(7) .
F13 C25 C26 F15 -174.2(5) .
F14 C25 C26 F15 69.9(7) .
C24 C25 C26 F15 -51.4(8) .
F13 C25 C26 F17 67.9(7) .
F14 C25 C26 F17 -48.0(7) .
C24 C25 C26 F17 -169.3(6) .
C2 C1 N1 C5 -0.7(7) .
C2 C1 N1 Fe1 -175.7(4) .
C4 C5 N1 C1 2.5(7) .
C6 C5 N1 C1 -174.8(4) .
C4 C5 N1 Fe1 178.0(4) .
C6 C5 N1 Fe1 0.8(5) .
N6 Fe1 N1 C1 80.4(4) .
N6 Fe1 N1 C1 -99.6(4) 2_576
N2 Fe1 N1 C1 171.6(4) .
N2 Fe1 N1 C1 -8.4(4) 2_576
N1 Fe1 N1 C1 -56(8) 2_576
N6 Fe1 N1 C5 -94.7(4) .
N6 Fe1 N1 C5 85.3(4) 2_576
N2 Fe1 N1 C5 -3.5(3) .
N2 Fe1 N1 C5 176.5(3) 2_576
N1 Fe1 N1 C5 129(8) 2_576
N5 C6 N2 N3 0.4(5) .
C5 C6 N2 N3 173.6(4) .
N5 C6 N2 Fe1 179.4(3) .
C5 C6 N2 Fe1 -7.4(6) .
N6 Fe1 N2 C6 93.4(4) .
N6 Fe1 N2 C6 -86.6(4) 2_576
N2 Fe1 N2 C6 -11(12) 2_576
N1 Fe1 N2 C6 -174.1(3) 2_576
N1 Fe1 N2 C6 5.9(3) .
N6 Fe1 N2 N3 -87.9(4) .
N6 Fe1 N2 N3 92.1(4) 2_576
N2 Fe1 N2 N3 167(12) 2_576
N1 Fe1 N2 N3 4.6(5) 2_576
N1 Fe1 N2 N3 -175.4(5) .
N5 C7 N3 N2 1.1(5) .
C8 C7 N3 N2 -178.3(4) .
C6 N2 N3 C7 -0.9(5) .
Fe1 N2 N3 C7 -179.7(4) .
C10 C11 N4 C8 -0.2(8) .
C12 C8 N4 C11 3.6(8) .
C7 C8 N4 C11 -175.2(5) .
N2 C6 N5 C7 0.3(5) .
C5 C6 N5 C7 -171.5(5) .
N2 C6 N5 C13 177.9(4) .
C5 C6 N5 C13 6.2(8) .
N3 C7 N5 C6 -0.8(5) .
C8 C7 N5 C6 178.6(5) .
N3 C7 N5 C13 -178.5(4) .
C8 C7 N5 C13 0.9(8) .
C14 C13 N5 C6 83.4(7) .
C18 C13 N5 C6 -97.1(6) .
C14 C13 N5 C7 -99.4(6) .
C18 C13 N5 C7 80.1(7) .
N6 Fe1 N6 C27 176(11) 2_576
N2 Fe1 N6 C27 -89(3) .
N2 Fe1 N6 C27 91(3) 2_576
N1 Fe1 N6 C27 171(3) 2_576
N1 Fe1 N6 C27 -9(3) .
Fe1 N6 C27 S1 -59(17) .
N7 C28 C29 C30 -0.5(8) .
C28 C29 C30 C31 0.1(7) .
C29 C30 C31 C32 -0.5(7) .
C30 C31 C32 N7 1.4(7) .
C30 C31 C32 C33 -172.3(5) .
N7 C32 C33 N8 -3.3(6) .
C31 C32 C33 N8 171.1(5) .
N7 C32 C33 N11 -177.4(5) .
C31 C32 C33 N11 -3.0(9) .
N9 C34 C35 N10 173.6(5) .
N11 C34 C35 N10 -9.5(8) .
N9 C34 C35 C39 -7.1(8) .
N11 C34 C35 C39 169.8(5) .
C39 C36 C37 C38 -2.1(9) .
C36 C37 C38 N10 3.9(9) .
C37 C36 C39 C35 -1.1(8) .
N10 C35 C39 C36 3.1(8) .
C34 C35 C39 C36 -176.1(5) .
C45 C40 C41 C42 3.5(8) .
N11 C40 C41 C42 -176.8(5) .
C40 C41 C42 C43 0.4(8) .
C41 C42 C43 C44 -3.1(8) .
C41 C42 C43 C46 171.7(5) .
C42 C43 C44 C45 2.0(8) .
C46 C43 C44 C45 -172.9(5) .
C43 C44 C45 C40 1.8(8) .
C41 C40 C45 C44 -4.6(8) .
N11 C40 C45 C44 175.6(5) .
C42 C43 C46 F19 25.1(7) .
C44 C43 C46 F19 -160.0(5) .
C42 C43 C46 F18 144.5(5) .
C44 C43 C46 F18 -40.6(7) .
C42 C43 C46 C47 -95.5(6) .
C44 C43 C46 C47 79.4(6) .
F19 C46 C47 F21 -68.4(5) .
F18 C46 C47 F21 177.6(4) .
C43 C46 C47 F21 54.8(6) .
F19 C46 C47 F20 175.7(4) .
F18 C46 C47 F20 61.8(5) .
C43 C46 C47 F20 -61.1(6) .
F19 C46 C47 C48 54.6(7) .
F18 C46 C47 C48 -59.3(6) .
C43 C46 C47 C48 177.8(5) .
F21 C47 C48 F23 174.4(5) .
F20 C47 C48 F23 -69.5(6) .
C46 C47 C48 F23 51.5(7) .
F21 C47 C48 F22 64.4(6) .
F20 C47 C48 F22 -179.5(5) .
C46 C47 C48 F22 -58.6(7) .
C29 C28 N7 C32 1.3(7) .
C29 C28 N7 Fe2 176.1(4) .
C31 C32 N7 C28 -1.8(7) .
C33 C32 N7 C28 172.7(4) .
C31 C32 N7 Fe2 -177.2(4) .
C33 C32 N7 Fe2 -2.7(5) .
N12 Fe2 N7 C28 101.7(4) .
N12 Fe2 N7 C28 -78.3(4) 2_288
N8 Fe2 N7 C28 10.3(4) 2_288
N8 Fe2 N7 C28 -169.7(4) .
N7 Fe2 N7 C28 -107(94) 2_288
N12 Fe2 N7 C32 -83.4(4) .
N12 Fe2 N7 C32 96.6(4) 2_288
N8 Fe2 N7 C32 -174.8(3) 2_288
N8 Fe2 N7 C32 5.2(3) .
N7 Fe2 N7 C32 68(94) 2_288
N11 C33 N8 N9 0.9(5) .
C32 C33 N8 N9 -174.5(4) .
N11 C33 N8 Fe2 -176.9(3) .
C32 C33 N8 Fe2 7.6(6) .
N12 Fe2 N8 C33 85.3(4) .
N12 Fe2 N8 C33 -94.7(4) 2_288
N8 Fe2 N8 C33 -109(29) 2_288
N7 Fe2 N8 C33 173.2(3) 2_288
N7 Fe2 N8 C33 -6.8(3) .
N12 Fe2 N8 N9 -91.8(5) .
N12 Fe2 N8 N9 88.2(5) 2_288
N8 Fe2 N8 N9 74(29) 2_288
N7 Fe2 N8 N9 -3.9(5) 2_288
N7 Fe2 N8 N9 176.1(5) .
N11 C34 N9 N8 -0.5(5) .
C35 C34 N9 N8 176.9(4) .
C33 N8 N9 C34 -0.2(5) .
Fe2 N8 N9 C34 176.9(4) .
C39 C35 N10 C38 -1.6(8) .
C34 C35 N10 C38 177.6(5) .
C37 C38 N10 C35 -2.0(8) .
N8 C33 N11 C34 -1.2(5) .
C32 C33 N11 C34 173.4(5) .
N8 C33 N11 C40 -177.6(4) .
C32 C33 N11 C40 -3.0(9) .
N9 C34 N11 C33 1.0(5) .
C35 C34 N11 C33 -176.2(5) .
N9 C34 N11 C40 177.5(4) .
C35 C34 N11 C40 0.3(8) .
C45 C40 N11 C33 88.9(6) .
C41 C40 N11 C33 -90.9(6) .
C45 C40 N11 C34 -86.7(6) .
C41 C40 N11 C34 93.5(6) .
S2 C53 N12 Fe2 -107(20) .
N12 Fe2 N12 C53 165(100) 2_288
N8 Fe2 N12 C53 -88(2) 2_288
N8 Fe2 N12 C53 92(2) .
N7 Fe2 N12 C53 -8(2) 2_288
N7 Fe2 N12 C53 172(2) .
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 -0.023 0.305 0.000 986 344 ' '
