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#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/75/4327585.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_4327585
loop_
_publ_author_name
'Daniel L. Reger'
'Christine A. Little'
'Victor G. Young'
'Maren Pink'
_publ_section_title
;
 Variable-Temperature X-ray Structural Investigation of
 {Fe[HC(3,5-Me2pz)3]2}(BF4)2 (pz = Pyrazolyl Ring): Observation of a
 Thermally Induced Spin State Change from All High Spin to an Equal High
 Spin-Low Spin Mixture, Concomitant with the Onset of Nonmerohedral
 Twinning
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2870
_journal_page_last               2874
_journal_paper_doi               10.1021/ic010056+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C32 H44 B2 F8 Fe N12'
_chemical_formula_weight         826.25
_chemical_name_common            00110aaa
_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                90.852(4)
_cell_angle_beta                 105.245(4)
_cell_angle_gamma                116.304(4)
_cell_formula_units_Z            2
_cell_length_a                   10.287(2)
_cell_length_b                   11.355(3)
_cell_length_c                   18.949(4)
_cell_measurement_temperature    173(1)
_cell_volume                     1892.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11367
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       Euhedral
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                4322
_reflns_number_total             6622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0100562B_4.cif
_cod_data_source_block           00110aaa
_cod_original_cell_volume        1892.3(8)
_cod_database_code               4327585
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 0.5000 0.0000 0.01854(18) Uani 1 2 d S
N1 N -0.0373(3) 0.6398(3) 0.06207(15) 0.0230(7) Uani 1 1 d .
N2 N -0.1475(3) 0.5803(3) 0.09718(15) 0.0195(7) Uani 1 1 d .
N11 N 0.0249(3) 0.4173(3) 0.10103(15) 0.0214(7) Uani 1 1 d .
N12 N -0.0619(3) 0.4251(3) 0.14372(15) 0.0198(7) Uani 1 1 d .
N21 N -0.2418(3) 0.3694(3) -0.01988(15) 0.0238(7) Uani 1 1 d .
N22 N -0.2885(3) 0.3522(3) 0.04234(15) 0.0204(7) Uani 1 1 d .
C1 C -0.1972(4) 0.6654(3) 0.11543(19) 0.0239(8) Uani 1 1 d .
C2 C -0.1179(4) 0.7825(4) 0.0931(2) 0.0286(9) Uani 1 1 d .
H2A H -0.1273 0.8615 0.0984 0.034 Uiso 1 1 calc R
C3 C -0.0191(4) 0.7630(3) 0.06062(19) 0.0251(9) Uani 1 1 d .
C4 C -0.3202(5) 0.6241(4) 0.1521(2) 0.0430(11) Uani 1 1 d .
H4A H -0.2934 0.5861 0.1963 0.065 Uiso 1 1 calc R
H4B H -0.4164 0.5575 0.1176 0.065 Uiso 1 1 calc R
H4C H -0.3311 0.7019 0.1663 0.065 Uiso 1 1 calc R
C5 C 0.0926(4) 0.8607(4) 0.0266(2) 0.0364(10) Uani 1 1 d .
H5A H 0.0741 0.8215 -0.0237 0.055 Uiso 1 1 calc R
H5B H 0.1962 0.8828 0.0565 0.055 Uiso 1 1 calc R
H5C H 0.0806 0.9416 0.0248 0.055 Uiso 1 1 calc R
C11 C -0.0028(4) 0.4177(3) 0.21625(18) 0.0224(8) Uani 1 1 d .
C12 C 0.1237(4) 0.4030(3) 0.21960(19) 0.0257(9) Uani 1 1 d .
H12A H 0.1901 0.3952 0.2626 0.031 Uiso 1 1 calc R
C13 C 0.1372(4) 0.4017(3) 0.14774(19) 0.0225(8) Uani 1 1 d .
C14 C -0.0738(4) 0.4250(4) 0.27495(19) 0.0331(10) Uani 1 1 d .
H14A H -0.0199 0.4085 0.3215 0.050 Uiso 1 1 calc R
H14B H -0.1808 0.3576 0.2596 0.050 Uiso 1 1 calc R
H14C H -0.0670 0.5134 0.2820 0.050 Uiso 1 1 calc R
C15 C 0.2501(4) 0.3814(4) 0.1213(2) 0.0354(10) Uani 1 1 d .
H15A H 0.2609 0.4230 0.0769 0.053 Uiso 1 1 calc R
H15B H 0.2157 0.2860 0.1096 0.053 Uiso 1 1 calc R
H15C H 0.3484 0.4218 0.1601 0.053 Uiso 1 1 calc R
C21 C -0.4300(4) 0.2475(3) 0.02922(19) 0.0245(8) Uani 1 1 d .
C22 C -0.4749(4) 0.1959(4) -0.0441(2) 0.0312(9) Uani 1 1 d .
H22A H -0.5685 0.1217 -0.0706 0.037 Uiso 1 1 calc R
C23 C -0.3565(4) 0.2733(4) -0.07223(19) 0.0268(9) Uani 1 1 d .
C24 C -0.5097(4) 0.2042(4) 0.0867(2) 0.0363(10) Uani 1 1 d .
H24A H -0.5097 0.2808 0.1113 0.054 Uiso 1 1 calc R
H24B H -0.4571 0.1674 0.1232 0.054 Uiso 1 1 calc R
H24C H -0.6148 0.1362 0.0631 0.054 Uiso 1 1 calc R
C25 C -0.3512(4) 0.2601(4) -0.15050(19) 0.0373(10) Uani 1 1 d .
H25A H -0.2456 0.2915 -0.1502 0.056 Uiso 1 1 calc R
H25B H -0.3930 0.3134 -0.1789 0.056 Uiso 1 1 calc R
H25C H -0.4116 0.1666 -0.1733 0.056 Uiso 1 1 calc R
C30 C -0.1922(4) 0.4440(3) 0.10998(18) 0.0205(8) Uani 1 1 d .
H30A H -0.2532 0.4257 0.1455 0.025 Uiso 1 1 calc R
Fe2 Fe 0.5000 0.0000 0.5000 0.01794(18) Uani 1 2 d S
N31 N 0.2791(3) -0.1239(3) 0.46671(15) 0.0232(7) Uani 1 1 d .
N32 N 0.1865(3) -0.0839(3) 0.41822(15) 0.0208(7) Uani 1 1 d .
N41 N 0.4859(3) 0.0307(3) 0.39617(15) 0.0221(7) Uani 1 1 d .
N42 N 0.3631(3) 0.0476(3) 0.35735(15) 0.0190(7) Uani 1 1 d .
N51 N 0.4493(3) 0.1468(3) 0.51400(15) 0.0211(7) Uani 1 1 d .
N52 N 0.3332(3) 0.1489(3) 0.45860(15) 0.0206(7) Uani 1 1 d .
C31 C 0.0386(4) -0.1758(3) 0.3978(2) 0.0263(9) Uani 1 1 d .
C32 C 0.0345(4) -0.2798(4) 0.4347(2) 0.0307(9) Uani 1 1 d .
H32A H -0.0535 -0.3606 0.4321 0.037 Uiso 1 1 calc R
C33 C 0.1838(4) -0.2451(3) 0.4771(2) 0.0283(9) Uani 1 1 d .
C34 C -0.0833(4) -0.1569(4) 0.3442(2) 0.0416(11) Uani 1 1 d .
H34A H -0.0777 -0.0718 0.3602 0.062 Uiso 1 1 calc R
H34B H -0.1829 -0.2294 0.3423 0.062 Uiso 1 1 calc R
H34C H -0.0696 -0.1571 0.2950 0.062 Uiso 1 1 calc R
C35 C 0.2339(4) -0.3269(4) 0.5273(2) 0.0385(11) Uani 1 1 d .
H35A H 0.3452 -0.2832 0.5460 0.058 Uiso 1 1 calc R
H35B H 0.1972 -0.4150 0.5000 0.058 Uiso 1 1 calc R
H35C H 0.1922 -0.3360 0.5690 0.058 Uiso 1 1 calc R
C41 C 0.3638(4) 0.0647(3) 0.28574(18) 0.0214(8) Uani 1 1 d .
C42 C 0.4896(4) 0.0598(4) 0.2795(2) 0.0258(9) Uani 1 1 d .
H42A H 0.5220 0.0688 0.2365 0.031 Uiso 1 1 calc R
C43 C 0.5628(4) 0.0392(3) 0.34769(19) 0.0249(9) Uani 1 1 d .
C44 C 0.2409(4) 0.0820(4) 0.23149(19) 0.0304(9) Uani 1 1 d .
H44A H 0.2683 0.1034 0.1858 0.046 Uiso 1 1 calc R
H44B H 0.2289 0.1545 0.2527 0.046 Uiso 1 1 calc R
H44C H 0.1451 -0.0005 0.2204 0.046 Uiso 1 1 calc R
C45 C 0.7050(4) 0.0241(4) 0.3663(2) 0.0397(11) Uani 1 1 d .
H45A H 0.7347 0.0158 0.4189 0.060 Uiso 1 1 calc R
H45B H 0.7868 0.1022 0.3562 0.060 Uiso 1 1 calc R
H45C H 0.6865 -0.0558 0.3361 0.060 Uiso 1 1 calc R
C51 C 0.3090(4) 0.2545(3) 0.47392(19) 0.0248(8) Uani 1 1 d .
C52 C 0.4114(4) 0.3206(4) 0.5402(2) 0.0310(9) Uani 1 1 d .
H52A H 0.4227 0.3985 0.5661 0.037 Uiso 1 1 calc R
C53 C 0.4981(4) 0.2537(4) 0.5642(2) 0.0285(9) Uani 1 1 d .
C54 C 0.1902(4) 0.2802(4) 0.4230(2) 0.0353(10) Uani 1 1 d .
H54A H 0.1951 0.3624 0.4434 0.053 Uiso 1 1 calc R
H54B H 0.0897 0.2059 0.4177 0.053 Uiso 1 1 calc R
H54C H 0.2075 0.2892 0.3745 0.053 Uiso 1 1 calc R
C55 C 0.6253(4) 0.2911(4) 0.6349(2) 0.0397(11) Uani 1 1 d .
H55A H 0.6463 0.2156 0.6442 0.060 Uiso 1 1 calc R
H55B H 0.5959 0.3148 0.6760 0.060 Uiso 1 1 calc R
H55C H 0.7168 0.3672 0.6306 0.060 Uiso 1 1 calc R
C60 C 0.2578(4) 0.0458(3) 0.39517(18) 0.0203(8) Uani 1 1 d .
H60A H 0.1771 0.0609 0.3601 0.024 Uiso 1 1 calc R
B1A B -0.1639(5) 0.0611(4) 0.1988(2) 0.0270(10) Uani 1 1 d .
F1A F -0.0476(2) 0.1152(2) 0.26555(11) 0.0411(6) Uani 1 1 d .
F2A F -0.2498(3) 0.1278(2) 0.18882(14) 0.0515(7) Uani 1 1 d .
F3A F -0.2548(2) -0.0717(2) 0.20099(12) 0.0457(6) Uani 1 1 d .
F4A F -0.1005(3) 0.0719(2) 0.14139(12) 0.0505(7) Uani 1 1 d .
B1B B 0.5579(5) 0.4456(4) 0.3069(2) 0.0280(10) Uani 1 1 d .
F1B F 0.5233(3) 0.5476(2) 0.28357(12) 0.0481(6) Uani 1 1 d .
F2B F 0.4517(3) 0.3646(2) 0.33958(14) 0.0583(7) Uani 1 1 d .
F3B F 0.5544(2) 0.3726(2) 0.24571(11) 0.0393(6) Uani 1 1 d .
F4B F 0.6998(2) 0.5007(2) 0.35710(13) 0.0522(7) 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'
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'
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_1
_geom_angle_site_symmetry_3
N11 Fe1 N11 180.0 2_565 .
N11 Fe1 N21 95.91(10) 2_565 .
N11 Fe1 N21 84.09(10) . .
N11 Fe1 N21 84.09(10) 2_565 2_565
N11 Fe1 N21 95.91(10) . 2_565
N21 Fe1 N21 180.0 . 2_565
N11 Fe1 N1 94.99(10) 2_565 .
N11 Fe1 N1 85.01(10) . .
N21 Fe1 N1 84.92(10) . .
N21 Fe1 N1 95.08(10) 2_565 .
N11 Fe1 N1 85.01(10) 2_565 2_565
N11 Fe1 N1 94.99(10) . 2_565
N21 Fe1 N1 95.08(10) . 2_565
N21 Fe1 N1 84.92(10) 2_565 2_565
N1 Fe1 N1 180.00(12) . 2_565
C3 N1 N2 104.8(3) . .
C3 N1 Fe1 137.5(2) . .
N2 N1 Fe1 114.27(19) . .
C1 N2 N1 111.1(3) . .
C1 N2 C30 129.6(3) . .
N1 N2 C30 119.3(3) . .
C13 N11 N12 105.1(3) . .
C13 N11 Fe1 134.9(2) . .
N12 N11 Fe1 115.11(19) . .
C11 N12 N11 111.7(3) . .
C11 N12 C30 129.0(3) . .
N11 N12 C30 119.3(3) . .
C23 N21 N22 104.8(3) . .
C23 N21 Fe1 137.9(2) . .
N22 N21 Fe1 114.89(19) . .
C21 N22 N21 111.9(3) . .
C21 N22 C30 128.4(3) . .
N21 N22 C30 119.6(3) . .
N2 C1 C2 107.1(3) . .
N2 C1 C4 121.8(3) . .
C2 C1 C4 131.0(3) . .
C1 C2 C3 106.1(3) . .
N1 C3 C2 110.8(3) . .
N1 C3 C5 121.3(3) . .
C2 C3 C5 127.9(3) . .
N12 C11 C12 105.7(3) . .
N12 C11 C14 122.9(3) . .
C12 C11 C14 131.4(3) . .
C11 C12 C13 107.4(3) . .
N11 C13 C12 110.0(3) . .
N11 C13 C15 121.3(3) . .
C12 C13 C15 128.6(3) . .
N22 C21 C22 105.6(3) . .
N22 C21 C24 124.0(3) . .
C22 C21 C24 130.4(3) . .
C21 C22 C23 106.8(3) . .
N21 C23 C22 110.9(3) . .
N21 C23 C25 121.4(3) . .
C22 C23 C25 127.7(3) . .
N12 C30 N22 112.0(3) . .
N12 C30 N2 111.3(3) . .
N22 C30 N2 110.9(3) . .
N41 Fe2 N41 180.0 2_656 .
N41 Fe2 N31 91.49(11) 2_656 .
N41 Fe2 N31 88.51(11) . .
N41 Fe2 N31 88.51(11) 2_656 2_656
N41 Fe2 N31 91.49(11) . 2_656
N31 Fe2 N31 180.0 . 2_656
N41 Fe2 N51 88.39(11) 2_656 2_656
N41 Fe2 N51 91.61(11) . 2_656
N31 Fe2 N51 91.74(11) . 2_656
N31 Fe2 N51 88.26(11) 2_656 2_656
N41 Fe2 N51 91.61(11) 2_656 .
N41 Fe2 N51 88.39(11) . .
N31 Fe2 N51 88.26(11) . .
N31 Fe2 N51 91.74(11) 2_656 .
N51 Fe2 N51 180.00(16) 2_656 .
C33 N31 N32 104.5(3) . .
C33 N31 Fe2 138.3(2) . .
N32 N31 Fe2 117.2(2) . .
C31 N32 N31 112.8(3) . .
C31 N32 C60 129.4(3) . .
N31 N32 C60 117.8(3) . .
C43 N41 N42 104.6(3) . .
C43 N41 Fe2 138.6(2) . .
N42 N41 Fe2 116.8(2) . .
C41 N42 N41 111.3(3) . .
C41 N42 C60 130.3(3) . .
N41 N42 C60 118.4(3) . .
C53 N51 N52 104.9(3) . .
C53 N51 Fe2 138.2(2) . .
N52 N51 Fe2 116.9(2) . .
C51 N52 N51 111.8(3) . .
C51 N52 C60 130.0(3) . .
N51 N52 C60 118.2(3) . .
N32 C31 C32 105.3(3) . .
N32 C31 C34 122.9(3) . .
C32 C31 C34 131.8(3) . .
C31 C32 C33 107.5(3) . .
N31 C33 C32 109.8(3) . .
N31 C33 C35 123.7(3) . .
C32 C33 C35 126.5(3) . .
C42 C41 N42 105.8(3) . .
C42 C41 C44 132.1(3) . .
N42 C41 C44 122.0(3) . .
C41 C42 C43 107.7(3) . .
N41 C43 C42 110.5(3) . .
N41 C43 C45 122.9(3) . .
C42 C43 C45 126.6(3) . .
C52 C51 N52 105.7(3) . .
C52 C51 C54 131.5(3) . .
N52 C51 C54 122.7(3) . .
C51 C52 C53 107.9(3) . .
N51 C53 C52 109.7(3) . .
N51 C53 C55 123.5(3) . .
C52 C53 C55 126.9(3) . .
N42 C60 N52 111.2(3) . .
N42 C60 N32 109.6(3) . .
N52 C60 N32 110.0(3) . .
F2A B1A F3A 109.7(3) . .
F2A B1A F4A 110.0(3) . .
F3A B1A F4A 109.8(3) . .
F2A B1A F1A 109.9(3) . .
F3A B1A F1A 108.5(3) . .
F4A B1A F1A 109.0(3) . .
F4B B1B F2B 109.9(3) . .
F4B B1B F3B 109.9(3) . .
F2B B1B F3B 110.2(3) . .
F4B B1B F1B 108.9(3) . .
F2B B1B F1B 108.7(3) . .
F3B B1B F1B 109.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 2.150(3) 2_565
Fe1 N11 2.150(3) .
Fe1 N21 2.179(3) .
Fe1 N21 2.179(3) 2_565
Fe1 N1 2.184(3) .
Fe1 N1 2.184(3) 2_565
N1 C3 1.329(4) .
N1 N2 1.384(4) .
N2 C1 1.354(4) .
N2 C30 1.451(4) .
N11 C13 1.341(4) .
N11 N12 1.381(4) .
N12 C11 1.369(4) .
N12 C30 1.435(4) .
N21 C23 1.333(4) .
N21 N22 1.371(4) .
N22 C21 1.365(4) .
N22 C30 1.445(4) .
C1 C2 1.359(5) .
C1 C4 1.500(5) .
C2 C3 1.409(5) .
C3 C5 1.499(5) .
C11 C12 1.370(5) .
C11 C14 1.501(5) .
C12 C13 1.405(5) .
C13 C15 1.480(5) .
C21 C22 1.373(5) .
C21 C24 1.492(5) .
C22 C23 1.395(5) .
C23 C25 1.506(5) .
Fe2 N41 1.982(3) 2_656
Fe2 N41 1.982(3) .
Fe2 N31 1.982(3) .
Fe2 N31 1.982(3) 2_656
Fe2 N51 1.987(3) 2_656
Fe2 N51 1.987(3) .
N31 C33 1.344(4) .
N31 N32 1.376(4) .
N32 C31 1.351(4) .
N32 C60 1.458(4) .
N41 C43 1.340(4) .
N41 N42 1.380(4) .
N42 C41 1.375(4) .
N42 C60 1.440(4) .
N51 C53 1.343(4) .
N51 N52 1.377(4) .
N52 C51 1.370(4) .
N52 C60 1.443(4) .
C31 C32 1.372(5) .
C31 C34 1.492(5) .
C32 C33 1.401(5) .
C33 C35 1.492(5) .
C41 C42 1.354(5) .
C41 C44 1.495(5) .
C42 C43 1.394(5) .
C43 C45 1.500(5) .
C51 C52 1.352(5) .
C51 C54 1.488(5) .
C52 C53 1.406(5) .
C53 C55 1.503(5) .
B1A F2A 1.378(5) .
B1A F3A 1.387(4) .
B1A F4A 1.389(5) .
B1A F1A 1.392(5) .
B1B F4B 1.367(5) .
B1B F2B 1.380(5) .
B1B F3B 1.399(5) .
B1B F1B 1.401(5) .
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
N11 Fe1 N1 C3 -26.9(4) 2_565
N11 Fe1 N1 C3 153.1(4) .
N21 Fe1 N1 C3 -122.4(4) .
N21 Fe1 N1 C3 57.6(4) 2_565
N1 Fe1 N1 C3 119(100) 2_565
N11 Fe1 N1 N2 128.2(2) 2_565
N11 Fe1 N1 N2 -51.8(2) .
N21 Fe1 N1 N2 32.7(2) .
N21 Fe1 N1 N2 -147.3(2) 2_565
N1 Fe1 N1 N2 -86(100) 2_565
C3 N1 N2 C1 1.1(4) .
Fe1 N1 N2 C1 -161.8(2) .
C3 N1 N2 C30 -178.3(3) .
Fe1 N1 N2 C30 18.9(3) .
N11 Fe1 N11 C13 0(100) 2_565
N21 Fe1 N11 C13 155.9(3) .
N21 Fe1 N11 C13 -24.1(3) 2_565
N1 Fe1 N11 C13 -118.7(3) .
N1 Fe1 N11 C13 61.3(3) 2_565
N11 Fe1 N11 N12 151(100) 2_565
N21 Fe1 N11 N12 -53.2(2) .
N21 Fe1 N11 N12 126.8(2) 2_565
N1 Fe1 N11 N12 32.2(2) .
N1 Fe1 N11 N12 -147.8(2) 2_565
C13 N11 N12 C11 1.5(3) .
Fe1 N11 N12 C11 -157.6(2) .
C13 N11 N12 C30 179.2(3) .
Fe1 N11 N12 C30 20.1(3) .
N11 Fe1 N21 C23 55.4(4) 2_565
N11 Fe1 N21 C23 -124.6(4) .
N21 Fe1 N21 C23 -51(100) 2_565
N1 Fe1 N21 C23 149.9(4) .
N1 Fe1 N21 C23 -30.1(4) 2_565
N11 Fe1 N21 N22 -145.7(2) 2_565
N11 Fe1 N21 N22 34.3(2) .
N21 Fe1 N21 N22 108(100) 2_565
N1 Fe1 N21 N22 -51.2(2) .
N1 Fe1 N21 N22 128.8(2) 2_565
C23 N21 N22 C21 -0.1(4) .
Fe1 N21 N22 C21 -165.7(2) .
C23 N21 N22 C30 -177.7(3) .
Fe1 N21 N22 C30 16.7(4) .
N1 N2 C1 C2 -0.8(4) .
C30 N2 C1 C2 178.5(3) .
N1 N2 C1 C4 178.1(3) .
C30 N2 C1 C4 -2.6(6) .
N2 C1 C2 C3 0.1(4) .
C4 C1 C2 C3 -178.7(4) .
N2 N1 C3 C2 -1.0(4) .
Fe1 N1 C3 C2 155.6(3) .
N2 N1 C3 C5 179.9(3) .
Fe1 N1 C3 C5 -23.5(5) .
C1 C2 C3 N1 0.6(4) .
C1 C2 C3 C5 179.6(4) .
N11 N12 C11 C12 -0.9(4) .
C30 N12 C11 C12 -178.3(3) .
N11 N12 C11 C14 179.4(3) .
C30 N12 C11 C14 2.0(5) .
N12 C11 C12 C13 -0.1(4) .
C14 C11 C12 C13 179.6(4) .
N12 N11 C13 C12 -1.5(4) .
Fe1 N11 C13 C12 151.3(3) .
N12 N11 C13 C15 176.4(3) .
Fe1 N11 C13 C15 -30.8(5) .
C11 C12 C13 N11 1.0(4) .
C11 C12 C13 C15 -176.6(4) .
N21 N22 C21 C22 0.2(4) .
C30 N22 C21 C22 177.5(3) .
N21 N22 C21 C24 179.5(3) .
C30 N22 C21 C24 -3.2(6) .
N22 C21 C22 C23 -0.1(4) .
C24 C21 C22 C23 -179.4(4) .
N22 N21 C23 C22 0.0(4) .
Fe1 N21 C23 C22 160.3(3) .
N22 N21 C23 C25 178.4(3) .
Fe1 N21 C23 C25 -21.3(6) .
C21 C22 C23 N21 0.0(5) .
C21 C22 C23 C25 -178.2(4) .
C11 N12 C30 N22 -133.7(3) .
N11 N12 C30 N22 49.0(4) .
C11 N12 C30 N2 101.6(4) .
N11 N12 C30 N2 -75.7(4) .
C21 N22 C30 N12 110.1(4) .
N21 N22 C30 N12 -72.7(4) .
C21 N22 C30 N2 -125.0(3) .
N21 N22 C30 N2 52.2(4) .
C1 N2 C30 N12 -129.5(3) .
N1 N2 C30 N12 49.7(4) .
C1 N2 C30 N22 105.2(4) .
N1 N2 C30 N22 -75.6(4) .
N41 Fe2 N31 C33 -44.9(4) 2_656
N41 Fe2 N31 C33 135.1(4) .
N31 Fe2 N31 C33 115(100) 2_656
N51 Fe2 N31 C33 43.5(4) 2_656
N51 Fe2 N31 C33 -136.5(4) .
N41 Fe2 N31 N32 135.8(2) 2_656
N41 Fe2 N31 N32 -44.2(2) .
N31 Fe2 N31 N32 -64(100) 2_656
N51 Fe2 N31 N32 -135.8(2) 2_656
N51 Fe2 N31 N32 44.2(2) .
C33 N31 N32 C31 -0.7(4) .
Fe2 N31 N32 C31 178.9(2) .
C33 N31 N32 C60 -179.4(3) .
Fe2 N31 N32 C60 0.1(4) .
N41 Fe2 N41 C43 -56(100) 2_656
N31 Fe2 N41 C43 -135.5(4) .
N31 Fe2 N41 C43 44.5(4) 2_656
N51 Fe2 N41 C43 -43.8(4) 2_656
N51 Fe2 N41 C43 136.2(4) .
N41 Fe2 N41 N42 122(100) 2_656
N31 Fe2 N41 N42 43.3(2) .
N31 Fe2 N41 N42 -136.7(2) 2_656
N51 Fe2 N41 N42 135.0(2) 2_656
N51 Fe2 N41 N42 -45.0(2) .
C43 N41 N42 C41 0.7(3) .
Fe2 N41 N42 C41 -178.5(2) .
C43 N41 N42 C60 -179.0(3) .
Fe2 N41 N42 C60 1.9(3) .
N41 Fe2 N51 C53 45.2(4) 2_656
N41 Fe2 N51 C53 -134.8(4) .
N31 Fe2 N51 C53 136.7(4) .
N31 Fe2 N51 C53 -43.3(4) 2_656
N51 Fe2 N51 C53 -86(100) 2_656
N41 Fe2 N51 N52 -135.8(2) 2_656
N41 Fe2 N51 N52 44.2(2) .
N31 Fe2 N51 N52 -44.4(2) .
N31 Fe2 N51 N52 135.6(2) 2_656
N51 Fe2 N51 N52 93(100) 2_656
C53 N51 N52 C51 -0.4(4) .
Fe2 N51 N52 C51 -179.6(2) .
C53 N51 N52 C60 179.2(3) .
Fe2 N51 N52 C60 -0.1(4) .
N31 N32 C31 C32 0.3(4) .
C60 N32 C31 C32 178.9(3) .
N31 N32 C31 C34 -178.5(3) .
C60 N32 C31 C34 0.1(6) .
N32 C31 C32 C33 0.2(4) .
C34 C31 C32 C33 178.8(4) .
N32 N31 C33 C32 0.7(4) .
Fe2 N31 C33 C32 -178.6(3) .
N32 N31 C33 C35 -178.8(3) .
Fe2 N31 C33 C35 1.9(6) .
C31 C32 C33 N31 -0.6(4) .
C31 C32 C33 C35 178.9(4) .
N41 N42 C41 C42 -0.6(4) .
C60 N42 C41 C42 179.0(3) .
N41 N42 C41 C44 178.6(3) .
C60 N42 C41 C44 -1.8(5) .
N42 C41 C42 C43 0.2(4) .
C44 C41 C42 C43 -178.9(4) .
N42 N41 C43 C42 -0.5(4) .
Fe2 N41 C43 C42 178.3(3) .
N42 N41 C43 C45 -178.9(3) .
Fe2 N41 C43 C45 -0.1(6) .
C41 C42 C43 N41 0.2(4) .
C41 C42 C43 C45 178.5(4) .
N51 N52 C51 C52 -0.1(4) .
C60 N52 C51 C52 -179.5(3) .
N51 N52 C51 C54 179.9(3) .
C60 N52 C51 C54 0.4(6) .
N52 C51 C52 C53 0.5(4) .
C54 C51 C52 C53 -179.5(4) .
N52 N51 C53 C52 0.6(4) .
Fe2 N51 C53 C52 179.7(3) .
N52 N51 C53 C55 179.9(3) .
Fe2 N51 C53 C55 -1.1(6) .
C51 C52 C53 N51 -0.7(5) .
C51 C52 C53 C55 -180.0(4) .
C41 N42 C60 N52 -120.2(3) .
N41 N42 C60 N52 59.3(4) .
C41 N42 C60 N32 118.0(4) .
N41 N42 C60 N32 -62.5(3) .
C51 N52 C60 N42 119.1(4) .
N51 N52 C60 N42 -60.4(4) .
C51 N52 C60 N32 -119.4(4) .
N51 N52 C60 N32 61.2(4) .
C31 N32 C60 N42 -117.3(4) .
N31 N32 C60 N42 61.2(4) .
C31 N32 C60 N52 120.2(4) .
N31 N32 C60 N52 -61.3(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139136664
