#------------------------------------------------------------------------------
#$Date: 2021-05-05 10:29:11 +0200 (Wed 05 de May de 2021) $
#$Revision: 264895 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/23/7242379.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_7242379
loop_
_publ_author_name
'Sugiyarto, Kristian Handoyo'
'Onggo, Djulia'
'Akutsu, Hiroki'
'Reddy, Varimalla Raghavendra'
'Sutrisno, Hari'
'Nakazawa, Yasuhiro'
'Bhattacharjee, Ashis'
_publ_section_title
;
 Structural, magnetic and Mössbauer spectroscopic studies of the
 [Fe(3-bpp)2](CF3COO)2 complex: role of crystal packing leading to an
 incomplete Fe(ii) high spin ⇋ low spin transition
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2854
_journal_page_last               2861
_journal_paper_doi               10.1039/D0CE01687J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C22 H18 Fe N10, 2(C2 F3 O2)'
_chemical_formula_sum            'C26 H18 F6 Fe N10 O4'
_chemical_formula_weight         704.33
_chemical_name_common            '[Fe(bpp)2](TFA)2'
_chemical_name_systematic        '[Fe(bpp)2](CF3COO)2'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc27646t
_audit_update_record
;
2021-02-06 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.693(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   19.3817(6)
_cell_length_b                   21.9198(7)
_cell_length_c                   14.0784(5)
_cell_measurement_reflns_used    10148
_cell_measurement_temperature    250
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      1.86
_cell_volume                     5974.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'XtaLAB Synergy Custom Hipix Micromax-007'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20322
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.052
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2848.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'The aquaous solution was left over few days at RT'
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6744
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0644P)²+4.8440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5482
_reflns_number_total             6744
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0ce01687j2.cif
_cod_data_source_block           xcalibur_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242376--7242379.cif.'
_cod_database_code               7242379
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
Fe1 Fe 0.500000 0.92554(2) 0.250000 0.03749(12) Uani 1 2 d S T P . .
Fe2 Fe 0.500000 0.58004(2) 0.750000 0.03606(12) Uani 1 2 d S T P . .
F1 F 0.67840(17) 0.78717(15) 0.5161(5) 0.161(2) Uani 0.741(3) 1 d D . P . .
F2 F 0.67149(15) 0.69416(19) 0.4680(3) 0.1232(13) Uani 0.741(3) 1 d D . P . .
F3 F 0.65261(17) 0.7133(2) 0.6076(2) 0.1119(12) Uani 0.741(3) 1 d D . P . .
F4 F 0.7297(2) 0.39015(18) 0.6442(2) 0.1480(15) Uani 0.838(4) 1 d D . P . .
F5 F 0.7374(3) 0.34340(15) 0.7754(3) 0.1662(18) Uani 0.838(4) 1 d D . P . .
F6 F 0.82637(13) 0.38285(13) 0.7153(3) 0.1314(15) Uani 0.838(4) 1 d D . P . .
F11 F 0.6576(5) 0.7822(3) 0.5840(7) 0.161(2) Uani 0.259(3) 1 d D . P . .
F12 F 0.6828(4) 0.7470(5) 0.4499(5) 0.1232(13) Uani 0.259(3) 1 d D . P . .
F13 F 0.6613(6) 0.6874(3) 0.5650(7) 0.1119(12) Uani 0.259(3) 1 d D . P . .
F14 F 0.7869(9) 0.3935(9) 0.6472(7) 0.1480(15) Uani 0.162(4) 1 d D . P . .
F15 F 0.7049(6) 0.3563(8) 0.7259(15) 0.1662(18) Uani 0.162(4) 1 d D . P . .
F16 F 0.8060(7) 0.3621(6) 0.7904(9) 0.1314(15) Uani 0.162(4) 1 d D . P . .
O1 O 0.55016(11) 0.79472(8) 0.45919(17) 0.0767(6) Uani 1 1 d . . . . .
O2 O 0.53038(9) 0.69865(8) 0.50142(14) 0.0634(5) Uani 1 1 d . . . . .
O3 O 0.68368(10) 0.46203(11) 0.78891(18) 0.0871(7) Uani 1 1 d . . . . .
O4 O 0.79563(9) 0.48120(9) 0.81139(14) 0.0667(5) Uani 1 1 d . . . . .
N1 N 0.40658(8) 0.93705(8) 0.16577(13) 0.0434(4) Uani 1 1 d . . . . .
N2 N 0.51854(9) 1.00031(8) 0.15115(12) 0.0417(4) Uani 1 1 d . . . . .
N3 N 0.56826(10) 1.04189(8) 0.13703(13) 0.0473(4) Uani 1 1 d . . . . .
H3N H 0.610339 1.039256 0.161035 0.057 Uiso 1 1 calc R U . . .
N4 N 0.43028(9) 0.85424(8) 0.29553(15) 0.0491(4) Uani 1 1 d . . . . .
N5 N 0.43435(11) 0.80429(9) 0.35074(18) 0.0617(6) Uani 1 1 d . . . . .
H5N H 0.467865 0.796559 0.392278 0.074 Uiso 1 1 calc R U . . .
N6 N 0.500000 0.48447(10) 0.750000 0.0354(5) Uani 1 2 d S T P . .
N7 N 0.54199(8) 0.55441(8) 0.61811(12) 0.0400(4) Uani 1 1 d . . . . .
N8 N 0.56899(9) 0.58190(8) 0.54322(13) 0.0472(4) Uani 1 1 d . . . . .
H8N H 0.567259 0.620981 0.532581 0.057 Uiso 1 1 calc R U . . .
N9 N 0.500000 0.67602(11) 0.750000 0.0477(6) Uani 1 2 d S T P . .
N10 N 0.60201(9) 0.60680(10) 0.80426(14) 0.0512(4) Uani 1 1 d . . . . .
N11 N 0.66212(11) 0.57981(12) 0.83227(17) 0.0680(6) Uani 1 1 d . . . . .
H11N H 0.670201 0.540845 0.829054 0.082 Uiso 1 1 calc R U . . .
C1 C 0.28548(14) 0.95410(17) 0.0619(2) 0.0796(9) Uani 1 1 d . . . . .
H1 H 0.243689 0.960114 0.026512 0.096 Uiso 1 1 calc R U . . .
C2 C 0.33890(13) 0.99450(15) 0.05279(19) 0.0687(8) Uani 1 1 d . . . . .
H2 H 0.334424 1.028022 0.011315 0.082 Uiso 1 1 calc R U . . .
C3 C 0.29251(12) 0.90468(16) 0.1225(2) 0.0714(8) Uani 1 1 d . . . . .
H3 H 0.256170 0.876705 0.128156 0.086 Uiso 1 1 calc R U . . .
C4 C 0.39972(11) 0.98442(11) 0.10660(15) 0.0478(5) Uani 1 1 d . . . . .
C5 C 0.35462(10) 0.89723(11) 0.17506(18) 0.0516(5) Uani 1 1 d . . . . .
C6 C 0.46211(11) 1.02179(10) 0.10327(14) 0.0448(5) Uani 1 1 d . . . . .
C7 C 0.47676(15) 1.07674(11) 0.05876(18) 0.0581(6) Uani 1 1 d . . . . .
H7 H 0.446310 1.101046 0.021132 0.070 Uiso 1 1 calc R U . . .
C8 C 0.54494(15) 1.08769(11) 0.08160(19) 0.0590(6) Uani 1 1 d . . . . .
H8 H 0.570756 1.121315 0.061907 0.071 Uiso 1 1 calc R U . . .
C9 C 0.37106(10) 0.84887(11) 0.24270(19) 0.0531(6) Uani 1 1 d . . . . .
C10 C 0.33784(14) 0.79446(12) 0.2643(3) 0.0739(9) Uani 1 1 d . . . . .
H10 H 0.295914 0.779487 0.237245 0.089 Uiso 1 1 calc R U . . .
C11 C 0.37938(15) 0.76785(12) 0.3329(3) 0.0778(9) Uani 1 1 d . . . . .
H11 H 0.371110 0.730379 0.362788 0.093 Uiso 1 1 calc R U . . .
C12 C 0.500000 0.35972(14) 0.750000 0.0572(8) Uani 1 2 d S T P . .
H12 H 0.499999 0.316835 0.750001 0.069 Uiso 1 2 calc R U P . .
C13 C 0.53011(12) 0.39091(9) 0.67772(17) 0.0501(5) Uani 1 1 d . . . . .
H13 H 0.550611 0.369840 0.628181 0.060 Uiso 1 1 calc R U . . .
C14 C 0.52942(10) 0.45412(9) 0.67989(14) 0.0377(4) Uani 1 1 d . . . . .
C15 C 0.55620(10) 0.49483(9) 0.60820(14) 0.0386(4) Uani 1 1 d . . . . .
C16 C 0.59266(11) 0.48495(11) 0.52623(16) 0.0481(5) Uani 1 1 d . . . . .
H16 H 0.609144 0.447660 0.503351 0.058 Uiso 1 1 calc R U . . .
C17 C 0.59901(11) 0.54136(12) 0.48681(17) 0.0521(5) Uani 1 1 d . . . . .
H17 H 0.620625 0.550312 0.430067 0.062 Uiso 1 1 calc R U . . .
C18 C 0.500000 0.80087(19) 0.750000 0.0834(14) Uani 1 2 d S T P . .
H18 H 0.500001 0.843754 0.750003 0.100 Uiso 1 2 calc R U P . .
C19 C 0.55561(18) 0.76953(13) 0.7897(2) 0.0759(9) Uani 1 1 d . . . . .
H19 H 0.593630 0.790639 0.817555 0.091 Uiso 1 1 calc R U . . .
C20 C 0.55475(13) 0.70662(11) 0.78807(17) 0.0552(6) Uani 1 1 d . . . . .
C21 C 0.61110(13) 0.66610(12) 0.82038(18) 0.0580(6) Uani 1 1 d . . . . .
C22 C 0.67695(17) 0.6768(2) 0.8601(3) 0.0911(11) Uani 1 1 d . . . . .
H22 H 0.696277 0.714503 0.879084 0.109 Uiso 1 1 calc R U . . .
C23 C 0.70725(16) 0.6211(2) 0.8655(3) 0.0958(12) Uani 1 1 d . . . . .
H23 H 0.752575 0.613074 0.888778 0.115 Uiso 1 1 calc R U . . .
C24 C 0.56642(12) 0.74399(10) 0.49146(17) 0.0502(5) Uani 1 1 d . . . . .
C25 C 0.64245(14) 0.73741(11) 0.5213(2) 0.0682(7) Uani 1 1 d D . . . .
C26 C 0.74572(12) 0.45062(13) 0.78301(19) 0.0564(6) Uani 1 1 d . . . . .
C27 C 0.76055(15) 0.39096(14) 0.7316(2) 0.0848(9) Uani 1 1 d 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(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
_geom_angle_publ_flag
N1 Fe1 N1 166.42(10) 2_655 . ?
N1 Fe1 N4 74.13(7) 2_655 2_655 ?
N1 Fe1 N4 116.28(7) . 2_655 ?
N1 Fe1 N4 116.28(7) 2_655 . ?
N1 Fe1 N4 74.13(7) . . ?
N4 Fe1 N4 88.51(10) 2_655 . ?
N1 Fe1 N2 73.65(7) 2_655 2_655 ?
N1 Fe1 N2 96.00(6) . 2_655 ?
N4 Fe1 N2 147.65(7) 2_655 2_655 ?
N4 Fe1 N2 103.11(7) . 2_655 ?
N1 Fe1 N2 96.00(6) 2_655 . ?
N1 Fe1 N2 73.65(7) . . ?
N4 Fe1 N2 103.11(7) 2_655 . ?
N4 Fe1 N2 147.65(7) . . ?
N2 Fe1 N2 83.14(9) 2_655 . ?
N6 Fe2 N9 180.0 . . ?
N6 Fe2 N7 74.76(4) . 2_656 ?
N9 Fe2 N7 105.24(4) . 2_656 ?
N6 Fe2 N7 74.76(4) . . ?
N9 Fe2 N7 105.24(4) . . ?
N7 Fe2 N7 149.52(9) 2_656 . ?
N6 Fe2 N10 105.70(6) . 2_656 ?
N9 Fe2 N10 74.30(6) . 2_656 ?
N7 Fe2 N10 89.95(7) 2_656 2_656 ?
N7 Fe2 N10 98.23(7) . 2_656 ?
N6 Fe2 N10 105.70(6) . . ?
N9 Fe2 N10 74.30(6) . . ?
N7 Fe2 N10 98.23(7) 2_656 . ?
N7 Fe2 N10 89.95(7) . . ?
N10 Fe2 N10 148.59(11) 2_656 . ?
F11 F1 F12 128.5(5) . . ?
F11 F1 C25 68.5(3) . . ?
F12 F1 C25 61.3(3) . . ?
F12 F2 C25 61.8(3) . . ?
F12 F2 F13 110.1(5) . . ?
C25 F2 F13 56.6(3) . . ?
F13 F3 C25 69.3(4) . . ?
F13 F3 F11 118.9(6) . . ?
C25 F3 F11 54.9(3) . . ?
F14 F4 C27 64.2(4) . . ?
F14 F4 F15 111.7(8) . . ?
C27 F4 F15 55.8(5) . . ?
F15 F5 C27 69.5(5) . . ?
F15 F5 F16 127.7(7) . . ?
C27 F5 F16 59.4(4) . . ?
F14 F6 F16 122.1(7) . . ?
F14 F6 C27 62.4(5) . . ?
F16 F6 C27 63.2(4) . . ?
F1 F11 C25 64.2(4) . . ?
F1 F11 F3 108.9(5) . . ?
C25 F11 F3 54.2(3) . . ?
F2 F12 F1 119.0(5) . . ?
F2 F12 C25 64.3(4) . . ?
F1 F12 C25 59.7(3) . . ?
F3 F13 C25 73.1(5) . . ?
F3 F13 F2 131.4(6) . . ?
C25 F13 F2 59.8(3) . . ?
F4 F14 F6 127.1(7) . . ?
F4 F14 C27 66.5(5) . . ?
F6 F14 C27 62.4(4) . . ?
F5 F15 C27 67.5(5) . . ?
F5 F15 F4 119.2(9) . . ?
C27 F15 F4 57.3(5) . . ?
F6 F16 C27 61.6(4) . . ?
F6 F16 F5 108.6(6) . . ?
C27 F16 F5 56.7(4) . . ?
C4 N1 C5 120.88(19) . . ?
C4 N1 Fe1 119.77(14) . . ?
C5 N1 Fe1 119.33(16) . . ?
C6 N2 N3 105.08(17) . . ?
C6 N2 Fe1 115.29(14) . . ?
N3 N2 Fe1 137.67(13) . . ?
C8 N3 N2 111.7(2) . . ?
C9 N4 N5 105.93(19) . . ?
C9 N4 Fe1 115.16(16) . . ?
N5 N4 Fe1 137.19(15) . . ?
N4 N5 C11 110.6(2) . . ?
C14 N6 C14 120.5(2) 2_656 . ?
C14 N6 Fe2 119.77(11) 2_656 . ?
C14 N6 Fe2 119.77(11) . . ?
N8 N7 C15 105.39(17) . . ?
N8 N7 Fe2 138.00(14) . . ?
C15 N7 Fe2 115.73(13) . . ?
N7 N8 C17 111.32(18) . . ?
C20 N9 C20 120.2(3) . 2_656 ?
C20 N9 Fe2 119.91(15) . . ?
C20 N9 Fe2 119.90(15) 2_656 . ?
C21 N10 N11 105.8(2) . . ?
C21 N10 Fe2 115.86(16) . . ?
N11 N10 Fe2 138.22(18) . . ?
C23 N11 N10 110.4(3) . . ?
C2 C1 C3 120.7(2) . . ?
C1 C2 C4 118.1(3) . . ?
C1 C3 C5 118.5(3) . . ?
N1 C4 C2 121.4(2) . . ?
N1 C4 C6 113.43(17) . . ?
C2 C4 C6 125.1(2) . . ?
N1 C5 C3 120.4(3) . . ?
N1 C5 C9 113.33(18) . . ?
C3 C5 C9 126.3(2) . . ?
N2 C6 C7 110.5(2) . . ?
N2 C6 C4 116.27(19) . . ?
C7 C6 C4 133.2(2) . . ?
C8 C7 C6 105.2(2) . . ?
N3 C8 C7 107.6(2) . . ?
N4 C9 C10 110.2(2) . . ?
N4 C9 C5 117.07(19) . . ?
C10 C9 C5 132.7(2) . . ?
C11 C10 C9 104.9(2) . . ?
N5 C11 C10 108.4(2) . . ?
C13 C12 C13 120.5(3) . 2_656 ?
C12 C13 C14 118.3(2) . . ?
N6 C14 C13 121.17(19) . . ?
N6 C14 C15 112.52(17) . . ?
C13 C14 C15 126.26(19) . . ?
N7 C15 C16 110.52(19) . . ?
N7 C15 C14 116.16(17) . . ?
C16 C15 C14 133.27(19) . . ?
C17 C16 C15 104.7(2) . . ?
N8 C17 C16 108.0(2) . . ?
C19 C18 C19 120.0(4) 2_656 . ?
C18 C19 C20 119.0(3) . . ?
N9 C20 C19 120.9(3) . . ?
N9 C20 C21 112.6(2) . . ?
C19 C20 C21 126.4(3) . . ?
N10 C21 C22 110.3(3) . . ?
N10 C21 C20 116.7(2) . . ?
C22 C21 C20 132.9(3) . . ?
C23 C22 C21 104.9(3) . . ?
N11 C23 C22 108.6(3) . . ?
O2 C24 O1 129.3(2) . . ?
O2 C24 C25 116.2(2) . . ?
O1 C24 C25 114.5(2) . . ?
F1 C25 F13 126.5(6) . . ?
F1 C25 F12 59.0(5) . . ?
F13 C25 F12 109.3(5) . . ?
F1 C25 F3 109.2(3) . . ?
F13 C25 F3 37.5(4) . . ?
F12 C25 F3 133.7(5) . . ?
F1 C25 F11 47.3(4) . . ?
F13 C25 F11 104.9(5) . . ?
F12 C25 F11 105.4(5) . . ?
F3 C25 F11 70.9(5) . . ?
F1 C25 F2 108.7(3) . . ?
F13 C25 F2 63.6(5) . . ?
F12 C25 F2 53.8(5) . . ?
F3 C25 F2 100.4(3) . . ?
F11 C25 F2 142.7(5) . . ?
F1 C25 C24 114.9(2) . . ?
F13 C25 C24 117.3(5) . . ?
F12 C25 C24 112.1(5) . . ?
F3 C25 C24 113.0(2) . . ?
F11 C25 C24 106.9(5) . . ?
F2 C25 C24 109.7(2) . . ?
O4 C26 O3 128.5(3) . . ?
O4 C26 C27 117.3(2) . . ?
O3 C26 C27 114.2(3) . . ?
F5 C27 F14 128.2(9) . . ?
F5 C27 F15 43.0(7) . . ?
F14 C27 F15 108.7(8) . . ?
F5 C27 F6 109.4(3) . . ?
F14 C27 F6 55.2(8) . . ?
F15 C27 F6 135.0(9) . . ?
F5 C27 F16 63.9(7) . . ?
F14 C27 F16 107.8(7) . . ?
F15 C27 F16 106.2(7) . . ?
F6 C27 F16 55.2(6) . . ?
F5 C27 F4 105.9(4) . . ?
F14 C27 F4 49.3(8) . . ?
F15 C27 F4 66.9(8) . . ?
F6 C27 F4 103.4(3) . . ?
F16 C27 F4 144.3(7) . . ?
F5 C27 C26 112.7(3) . . ?
F14 C27 C26 118.7(9) . . ?
F15 C27 C26 110.5(10) . . ?
F6 C27 C26 113.8(3) . . ?
F16 C27 C26 104.2(6) . . ?
F4 C27 C26 111.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.1321(16) 2_655 ?
Fe1 N1 2.1322(16) . ?
Fe1 N4 2.1819(18) 2_655 ?
Fe1 N4 2.1819(18) . ?
Fe1 N2 2.1907(18) 2_655 ?
Fe1 N2 2.1908(18) . ?
Fe2 N6 2.095(2) . ?
Fe2 N9 2.104(3) . ?
Fe2 N7 2.1372(17) 2_656 ?
Fe2 N7 2.1372(17) . ?
Fe2 N10 2.1666(19) 2_656 ?
Fe2 N10 2.1667(19) . ?
F1 F11 1.060(9) . ?
F1 F12 1.288(9) . ?
F1 C25 1.298(3) . ?
F2 F12 1.208(10) . ?
F2 C25 1.348(3) . ?
F2 F13 1.397(9) . ?
F3 F13 0.847(9) . ?
F3 C25 1.331(3) . ?
F3 F11 1.550(9) . ?
F4 F14 1.110(16) . ?
F4 C27 1.342(3) . ?
F4 F15 1.468(16) . ?
F5 F15 0.961(15) . ?
F5 C27 1.301(3) . ?
F5 F16 1.398(13) . ?
F6 F14 1.222(15) . ?
F6 F16 1.232(13) . ?
F6 C27 1.319(3) . ?
F11 C25 1.342(5) . ?
F12 C25 1.319(4) . ?
F13 C25 1.301(4) . ?
F14 C27 1.318(5) . ?
F15 C27 1.318(5) . ?
F16 C27 1.339(5) . ?
O1 C24 1.236(3) . ?
O2 C24 1.227(3) . ?
O3 C26 1.235(3) . ?
O4 C26 1.228(3) . ?
N1 C4 1.334(3) . ?
N1 C5 1.344(3) . ?
N2 C6 1.343(3) . ?
N2 N3 1.348(3) . ?
N3 C8 1.337(3) . ?
N4 C9 1.343(3) . ?
N4 N5 1.343(3) . ?
N5 C11 1.346(3) . ?
N6 C14 1.340(2) 2_656 ?
N6 C14 1.340(2) . ?
N7 N8 1.342(2) . ?
N7 C15 1.343(3) . ?
N8 C17 1.342(3) . ?
N9 C20 1.345(3) . ?
N9 C20 1.345(3) 2_656 ?
N10 C21 1.330(3) . ?
N10 N11 1.349(3) . ?
N11 C23 1.329(4) . ?
C1 C2 1.373(5) . ?
C1 C3 1.382(5) . ?
C2 C4 1.389(3) . ?
C3 C5 1.393(3) . ?
C4 C6 1.463(3) . ?
C5 C9 1.450(4) . ?
C6 C7 1.393(3) . ?
C7 C8 1.366(4) . ?
C9 C10 1.395(3) . ?
C10 C11 1.360(5) . ?
C12 C13 1.378(3) . ?
C12 C13 1.378(3) 2_656 ?
C13 C14 1.386(3) . ?
C14 C15 1.461(3) . ?
C15 C16 1.398(3) . ?
C16 C17 1.363(3) . ?
C18 C19 1.375(4) 2_656 ?
C18 C19 1.375(4) . ?
C19 C20 1.379(4) . ?
C20 C21 1.464(4) . ?
C21 C22 1.389(4) . ?
C22 C23 1.356(6) . ?
C24 C25 1.520(3) . ?
C26 C27 1.528(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N5 H5N O1 . . . 2.663(3) 0.870 1.814 164.5 no
N8 H8N O2 . . . 2.723(2) 0.870 1.890 159.7 no
N8 H8N F13 . . . 2.931(9) 0.870 2.361 123.4 no
N3 H3N O4 . . 7_666 2.750(3) 0.870 1.899 165.5 no
N11 H11N O3 . . . 2.690(4) 0.870 1.840 165.1 no
