#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:27:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179378 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/75/4327586.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_4327586
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         826.26
_chemical_name_common            84KDAAA
_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                90.841(5)
_cell_angle_beta                 105.275(5)
_cell_angle_gamma                116.183(5)
_cell_formula_units_Z            2
_cell_length_a                   10.262(3)
_cell_length_b                   11.335(3)
_cell_length_c                   18.870(6)
_cell_measurement_temperature    84(2)
_cell_volume                     1878.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      84(1)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0931
_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            13502
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       Euheral
_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         0.662
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0920P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                4146
_reflns_number_total             6566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0100562B_5.cif
_cod_data_source_block           84kdaaa
_cod_original_cell_volume        1878.3(9)
_cod_database_code               4327586
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 0.0123(3) Uani 1 2 d S
N1 N -0.0356(5) 0.6396(4) 0.0645(2) 0.0160(10) Uani 1 1 d .
N2 N -0.1460(5) 0.5803(4) 0.0986(2) 0.0142(10) Uani 1 1 d .
N11 N 0.0212(5) 0.4113(4) 0.1003(2) 0.0151(10) Uani 1 1 d .
N12 N -0.0621(5) 0.4222(4) 0.1439(2) 0.0130(10) Uani 1 1 d .
N21 N -0.2424(5) 0.3722(4) -0.0206(2) 0.0164(10) Uani 1 1 d .
N22 N -0.2893(5) 0.3525(4) 0.0415(2) 0.0131(10) Uani 1 1 d .
C1 C -0.1970(6) 0.6662(5) 0.1182(3) 0.0157(12) Uani 1 1 d .
C2 C -0.1147(6) 0.7842(5) 0.0967(3) 0.0180(12) Uani 1 1 d .
H2A H -0.1225 0.8639 0.1026 0.022 Uiso 1 1 calc R
C3 C -0.0161(6) 0.7645(5) 0.0640(3) 0.0172(12) Uani 1 1 d .
C4 C -0.3196(7) 0.6249(5) 0.1544(3) 0.0246(14) Uani 1 1 d .
H4A H -0.2951 0.5830 0.1975 0.037 Uiso 1 1 calc R
H4B H -0.4166 0.5612 0.1189 0.037 Uiso 1 1 calc R
H4C H -0.3280 0.7031 0.1706 0.037 Uiso 1 1 calc R
C5 C 0.0992(6) 0.8620(5) 0.0313(3) 0.0227(13) Uani 1 1 d .
H5A H 0.0791 0.8251 -0.0200 0.034 Uiso 1 1 calc R
H5B H 0.2016 0.8791 0.0608 0.034 Uiso 1 1 calc R
H5C H 0.0921 0.9454 0.0317 0.034 Uiso 1 1 calc R
C11 C -0.0010(6) 0.4162(5) 0.2174(3) 0.0142(12) Uani 1 1 d .
C12 C 0.1238(6) 0.3992(5) 0.2197(3) 0.0159(12) Uani 1 1 d .
H12A H 0.1905 0.3905 0.2626 0.019 Uiso 1 1 calc R
C13 C 0.1353(6) 0.3971(5) 0.1468(3) 0.0151(12) Uani 1 1 d .
C14 C -0.0722(7) 0.4251(6) 0.2763(3) 0.0212(13) Uani 1 1 d .
H14A H -0.0149 0.4140 0.3240 0.032 Uiso 1 1 calc R
H14B H -0.1779 0.3550 0.2624 0.032 Uiso 1 1 calc R
H14C H -0.0700 0.5122 0.2809 0.032 Uiso 1 1 calc R
C15 C 0.2471(6) 0.3731(6) 0.1190(3) 0.0209(13) Uani 1 1 d .
H15A H 0.2633 0.4195 0.0762 0.031 Uiso 1 1 calc R
H15B H 0.2070 0.2775 0.1039 0.031 Uiso 1 1 calc R
H15C H 0.3441 0.4066 0.1586 0.031 Uiso 1 1 calc R
C21 C -0.4328(6) 0.2477(5) 0.0279(3) 0.0168(12) Uani 1 1 d .
C22 C -0.4770(6) 0.1998(5) -0.0461(3) 0.0201(13) Uani 1 1 d .
H22A H -0.5708 0.1263 -0.0732 0.024 Uiso 1 1 calc R
C23 C -0.3584(6) 0.2789(5) -0.0747(3) 0.0168(12) Uani 1 1 d .
C24 C -0.5112(6) 0.2035(5) 0.0858(3) 0.0216(13) Uani 1 1 d .
H24A H -0.5117 0.2795 0.1110 0.032 Uiso 1 1 calc R
H24B H -0.4572 0.1669 0.1222 0.032 Uiso 1 1 calc R
H24C H -0.6162 0.1349 0.0625 0.032 Uiso 1 1 calc R
C25 C -0.3538(6) 0.2682(6) -0.1535(3) 0.0208(13) Uani 1 1 d .
H25A H -0.2487 0.2968 -0.1535 0.031 Uiso 1 1 calc R
H25B H -0.3923 0.3251 -0.1805 0.031 Uiso 1 1 calc R
H25C H -0.4175 0.1757 -0.1778 0.031 Uiso 1 1 calc R
C30 C -0.1937(6) 0.4418(5) 0.1107(3) 0.0143(12) Uani 1 1 d .
H30A H -0.2552 0.4229 0.1462 0.017 Uiso 1 1 calc R
Fe2 Fe 0.5000 0.0000 0.5000 0.0124(3) Uani 1 2 d S
N31 N 0.2790(5) -0.1226(4) 0.4684(2) 0.0157(10) Uani 1 1 d .
N32 N 0.1853(5) -0.0835(4) 0.4188(2) 0.0143(10) Uani 1 1 d .
N41 N 0.4836(5) 0.0296(4) 0.3957(2) 0.0152(10) Uani 1 1 d .
N42 N 0.3607(5) 0.0477(4) 0.3563(2) 0.0132(10) Uani 1 1 d .
N51 N 0.4507(5) 0.1482(4) 0.5141(2) 0.0145(10) Uani 1 1 d .
N52 N 0.3329(5) 0.1498(4) 0.4591(2) 0.0149(10) Uani 1 1 d .
C31 C 0.0367(6) -0.1766(5) 0.3980(3) 0.0165(12) Uani 1 1 d .
C32 C 0.0319(6) -0.2816(5) 0.4366(3) 0.0173(12) Uani 1 1 d .
H32A H -0.0559 -0.3622 0.4346 0.021 Uiso 1 1 calc R
C33 C 0.1842(6) -0.2444(5) 0.4794(3) 0.0190(13) Uani 1 1 d .
C34 C -0.0858(6) -0.1586(6) 0.3436(3) 0.0250(14) Uani 1 1 d .
H34A H -0.0829 -0.0748 0.3599 0.038 Uiso 1 1 calc R
H34B H -0.1851 -0.2328 0.3405 0.038 Uiso 1 1 calc R
H34C H -0.0696 -0.1564 0.2946 0.038 Uiso 1 1 calc R
C35 C 0.2355(7) -0.3240(6) 0.5312(3) 0.0248(14) Uani 1 1 d .
H35A H 0.3468 -0.2851 0.5456 0.037 Uiso 1 1 calc R
H35B H 0.1904 -0.4158 0.5065 0.037 Uiso 1 1 calc R
H35C H 0.2032 -0.3236 0.5756 0.037 Uiso 1 1 calc R
C41 C 0.3608(6) 0.0646(5) 0.2852(3) 0.0132(11) Uani 1 1 d .
C42 C 0.4864(6) 0.0584(5) 0.2775(3) 0.0186(13) Uani 1 1 d .
H42A H 0.5186 0.0680 0.2342 0.022 Uiso 1 1 calc R
C43 C 0.5593(6) 0.0350(5) 0.3466(3) 0.0177(12) Uani 1 1 d .
C44 C 0.2376(6) 0.0838(5) 0.2309(3) 0.0180(12) Uani 1 1 d .
H44A H 0.2656 0.1071 0.1854 0.027 Uiso 1 1 calc R
H44B H 0.2252 0.1556 0.2530 0.027 Uiso 1 1 calc R
H44C H 0.1416 0.0012 0.2190 0.027 Uiso 1 1 calc R
C45 C 0.7016(7) 0.0190(6) 0.3641(3) 0.0244(14) Uani 1 1 d .
H45A H 0.7316 0.0089 0.4165 0.037 Uiso 1 1 calc R
H45B H 0.7836 0.0978 0.3545 0.037 Uiso 1 1 calc R
H45C H 0.6826 -0.0601 0.3328 0.037 Uiso 1 1 calc R
C51 C 0.3101(6) 0.2570(5) 0.4747(3) 0.0153(12) Uani 1 1 d .
C52 C 0.4160(6) 0.3257(5) 0.5413(3) 0.0199(13) Uani 1 1 d .
H52A H 0.4294 0.4048 0.5670 0.024 Uiso 1 1 calc R
C53 C 0.5015(6) 0.2564(5) 0.5644(3) 0.0180(12) Uani 1 1 d .
C54 C 0.1895(7) 0.2823(6) 0.4242(3) 0.0222(13) Uani 1 1 d .
H54A H 0.1959 0.3656 0.4442 0.033 Uiso 1 1 calc R
H54B H 0.0892 0.2088 0.4202 0.033 Uiso 1 1 calc R
H54C H 0.2042 0.2892 0.3748 0.033 Uiso 1 1 calc R
C55 C 0.6348(6) 0.2960(6) 0.6342(3) 0.0227(13) Uani 1 1 d .
H55A H 0.6538 0.2196 0.6445 0.034 Uiso 1 1 calc R
H55B H 0.6110 0.3251 0.6762 0.034 Uiso 1 1 calc R
H55C H 0.7256 0.3690 0.6271 0.034 Uiso 1 1 calc R
C60 C 0.2555(6) 0.0464(5) 0.3953(3) 0.0150(12) Uani 1 1 d .
H30A H 0.1740 0.0616 0.3606 0.018 Uiso 1 1 calc R
B1A B -0.1595(7) 0.0635(6) 0.1998(4) 0.0182(14) Uani 1 1 d .
F1A F -0.0442(3) 0.1165(3) 0.26775(17) 0.0229(7) Uani 1 1 d .
F2A F -0.2489(4) 0.1307(3) 0.1910(2) 0.0281(8) Uani 1 1 d .
F3A F -0.2530(4) -0.0709(3) 0.20154(18) 0.0265(8) Uani 1 1 d .
F4A F -0.0978(4) 0.0757(3) 0.14185(17) 0.0267(8) Uani 1 1 d .
B1B B 0.5556(7) 0.4436(6) 0.3066(4) 0.0176(14) Uani 1 1 d .
F1B F 0.5161(4) 0.5435(3) 0.28173(17) 0.0263(8) Uani 1 1 d .
F2B F 0.4521(4) 0.3630(3) 0.3420(2) 0.0327(9) Uani 1 1 d .
F3B F 0.5531(4) 0.3691(3) 0.24535(16) 0.0224(7) Uani 1 1 d .
F4B F 0.7017(4) 0.5036(3) 0.35619(18) 0.0285(8) 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) . 2_565
N11 Fe1 N21 83.75(16) . .
N11 Fe1 N21 96.25(16) 2_565 .
N11 Fe1 N21 96.25(16) . 2_565
N11 Fe1 N21 83.75(16) 2_565 2_565
N21 Fe1 N21 180.0 . 2_565
N11 Fe1 N1 94.91(16) . 2_565
N11 Fe1 N1 85.09(16) 2_565 2_565
N21 Fe1 N1 95.31(16) . 2_565
N21 Fe1 N1 84.69(16) 2_565 2_565
N11 Fe1 N1 85.09(16) . .
N11 Fe1 N1 94.91(16) 2_565 .
N21 Fe1 N1 84.69(16) . .
N21 Fe1 N1 95.31(16) 2_565 .
N1 Fe1 N1 180.00(19) 2_565 .
C3 N1 N2 104.7(4) . .
C3 N1 Fe1 137.2(4) . .
N2 N1 Fe1 114.4(3) . .
N1 N2 C1 111.8(4) . .
N1 N2 C30 119.7(4) . .
C1 N2 C30 128.4(4) . .
C13 N11 N12 105.1(4) . .
C13 N11 Fe1 133.5(4) . .
N12 N11 Fe1 114.8(3) . .
N11 N12 C11 112.0(4) . .
N11 N12 C30 119.4(4) . .
C11 N12 C30 128.5(4) . .
C23 N21 N22 105.1(4) . .
C23 N21 Fe1 137.5(4) . .
N22 N21 Fe1 115.0(3) . .
N21 N22 C21 112.5(4) . .
N21 N22 C30 120.1(4) . .
C21 N22 C30 127.3(4) . .
C2 C1 N2 105.9(5) . .
C2 C1 C4 131.8(5) . .
N2 C1 C4 122.3(5) . .
C1 C2 C3 106.6(5) . .
N1 C3 C2 110.9(5) . .
N1 C3 C5 120.4(5) . .
C2 C3 C5 128.7(5) . .
C12 C11 N12 105.3(5) . .
C12 C11 C14 132.4(5) . .
N12 C11 C14 122.3(5) . .
C11 C12 C13 107.4(5) . .
N11 C13 C12 110.0(5) . .
N11 C13 C15 121.4(5) . .
C12 C13 C15 128.4(5) . .
C22 C21 N22 104.8(5) . .
C22 C21 C24 131.4(5) . .
N22 C21 C24 123.8(5) . .
C21 C22 C23 107.7(5) . .
N21 C23 C22 110.0(5) . .
N21 C23 C25 122.1(5) . .
C22 C23 C25 127.9(5) . .
N12 C30 N22 111.9(4) . .
N12 C30 N2 110.3(4) . .
N22 C30 N2 110.3(4) . .
N41 Fe2 N41 180.000(1) 2_656 .
N41 Fe2 N31 91.20(17) 2_656 .
N41 Fe2 N31 88.80(17) . .
N41 Fe2 N31 88.80(17) 2_656 2_656
N41 Fe2 N31 91.20(17) . 2_656
N31 Fe2 N31 180.000(1) . 2_656
N41 Fe2 N51 88.20(17) 2_656 2_656
N41 Fe2 N51 91.80(17) . 2_656
N31 Fe2 N51 91.80(17) . 2_656
N31 Fe2 N51 88.20(17) 2_656 2_656
N41 Fe2 N51 91.80(17) 2_656 .
N41 Fe2 N51 88.20(17) . .
N31 Fe2 N51 88.20(17) . .
N31 Fe2 N51 91.80(17) 2_656 .
N51 Fe2 N51 180.000(2) 2_656 .
C33 N31 N32 104.7(4) . .
C33 N31 Fe2 138.0(4) . .
N32 N31 Fe2 117.2(3) . .
C31 N32 N31 112.8(4) . .
C31 N32 C60 129.2(4) . .
N31 N32 C60 118.0(4) . .
C43 N41 N42 104.5(4) . .
C43 N41 Fe2 137.9(4) . .
N42 N41 Fe2 117.6(3) . .
C41 N42 N41 111.9(4) . .
C41 N42 C60 130.6(4) . .
N41 N42 C60 117.5(4) . .
C53 N51 N52 104.9(4) . .
C53 N51 Fe2 138.2(4) . .
N52 N51 Fe2 116.9(3) . .
C51 N52 N51 111.7(4) . .
C51 N52 C60 129.8(4) . .
N51 N52 C60 118.5(4) . .
N32 C31 C32 105.7(5) . .
N32 C31 C34 122.8(5) . .
C32 C31 C34 131.4(5) . .
C31 C32 C33 106.4(5) . .
N31 C33 C32 110.3(5) . .
N31 C33 C35 123.6(5) . .
C32 C33 C35 126.1(5) . .
N42 C41 C42 106.5(5) . .
N42 C41 C44 122.0(5) . .
C42 C41 C44 131.5(5) . .
C41 C42 C43 106.7(5) . .
N41 C43 C42 110.4(5) . .
N41 C43 C45 124.0(5) . .
C42 C43 C45 125.7(5) . .
C52 C51 N52 106.2(4) . .
C52 C51 C54 131.3(5) . .
N52 C51 C54 122.5(5) . .
C51 C52 C53 106.8(5) . .
N51 C53 C52 110.4(5) . .
N51 C53 C55 123.1(5) . .
C52 C53 C55 126.5(5) . .
N52 C60 N42 111.0(4) . .
N52 C60 N32 110.0(4) . .
N42 C60 N32 109.3(4) . .
F4A B1A F1A 110.5(5) . .
F4A B1A F3A 110.4(4) . .
F1A B1A F3A 108.3(5) . .
F4A B1A F2A 110.2(5) . .
F1A B1A F2A 109.2(5) . .
F3A B1A F2A 108.2(5) . .
F4B B1B F2B 110.0(5) . .
F4B B1B F3B 109.1(5) . .
F2B B1B F3B 111.0(5) . .
F4B B1B F1B 108.8(4) . .
F2B B1B F1B 108.6(5) . .
F3B B1B F1B 109.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 2.161(4) .
Fe1 N11 2.161(4) 2_565
Fe1 N21 2.175(4) .
Fe1 N21 2.175(4) 2_565
Fe1 N1 2.192(4) 2_565
Fe1 N1 2.192(4) .
N1 C3 1.340(7) .
N1 N2 1.369(6) .
N2 C1 1.378(6) .
N2 C30 1.466(6) .
N11 C13 1.340(7) .
N11 N12 1.373(6) .
N12 C11 1.379(7) .
N12 C30 1.445(7) .
N21 C23 1.340(7) .
N21 N22 1.365(6) .
N22 C21 1.376(6) .
N22 C30 1.450(6) .
C1 C2 1.366(8) .
C1 C4 1.487(8) .
C2 C3 1.406(8) .
C3 C5 1.501(8) .
C11 C12 1.366(7) .
C11 C14 1.507(7) .
C12 C13 1.413(8) .
C13 C15 1.502(8) .
C21 C22 1.370(8) .
C21 C24 1.489(8) .
C22 C23 1.406(8) .
C23 C25 1.504(8) .
Fe2 N41 1.977(4) 2_656
Fe2 N41 1.977(4) .
Fe2 N31 1.978(4) .
Fe2 N31 1.978(4) 2_656
Fe2 N51 1.988(4) 2_656
Fe2 N51 1.988(4) .
N31 C33 1.351(7) .
N31 N32 1.383(6) .
N32 C31 1.359(7) .
N32 C60 1.461(6) .
N41 C43 1.343(7) .
N41 N42 1.387(6) .
N42 C41 1.360(7) .
N42 C60 1.453(7) .
N51 C53 1.349(7) .
N51 N52 1.378(6) .
N52 C51 1.377(6) .
N52 C60 1.445(6) .
C31 C32 1.393(7) .
C31 C34 1.493(8) .
C32 C33 1.420(8) .
C33 C35 1.491(7) .
C41 C42 1.366(8) .
C41 C44 1.504(7) .
C42 C43 1.415(8) .
C43 C45 1.502(8) .
C51 C52 1.367(8) .
C51 C54 1.491(8) .
C52 C53 1.412(7) .
C53 C55 1.517(8) .
B1A F4A 1.381(7) .
B1A F1A 1.399(7) .
B1A F3A 1.404(7) .
B1A F2A 1.410(7) .
B1B F4B 1.389(7) .
B1B F2B 1.394(7) .
B1B F3B 1.409(7) .
B1B F1B 1.410(7) .
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 154.1(6) .
N11 Fe1 N1 C3 -25.9(6) 2_565
N21 Fe1 N1 C3 -121.7(6) .
N21 Fe1 N1 C3 58.3(6) 2_565
N1 Fe1 N1 C3 -148(100) 2_565
N11 Fe1 N1 N2 -51.8(3) .
N11 Fe1 N1 N2 128.2(3) 2_565
N21 Fe1 N1 N2 32.3(3) .
N21 Fe1 N1 N2 -147.7(3) 2_565
N1 Fe1 N1 N2 6(100) 2_565
C3 N1 N2 C1 1.0(6) .
Fe1 N1 N2 C1 -161.2(3) .
C3 N1 N2 C30 -178.3(4) .
Fe1 N1 N2 C30 19.6(5) .
N11 Fe1 N11 C13 52(100) 2_565
N21 Fe1 N11 C13 158.5(5) .
N21 Fe1 N11 C13 -21.5(5) 2_565
N1 Fe1 N11 C13 63.7(5) 2_565
N1 Fe1 N11 C13 -116.3(5) .
N11 Fe1 N11 N12 -161(100) 2_565
N21 Fe1 N11 N12 -54.8(3) .
N21 Fe1 N11 N12 125.2(3) 2_565
N1 Fe1 N11 N12 -149.7(3) 2_565
N1 Fe1 N11 N12 30.3(3) .
C13 N11 N12 C11 0.5(5) .
Fe1 N11 N12 C11 -155.1(3) .
C13 N11 N12 C30 178.7(4) .
Fe1 N11 N12 C30 23.1(5) .
N11 Fe1 N21 C23 -125.2(5) .
N11 Fe1 N21 C23 54.8(5) 2_565
N21 Fe1 N21 C23 -90(100) 2_565
N1 Fe1 N21 C23 -30.9(5) 2_565
N1 Fe1 N21 C23 149.1(5) .
N11 Fe1 N21 N22 33.9(3) .
N11 Fe1 N21 N22 -146.1(3) 2_565
N21 Fe1 N21 N22 69(100) 2_565
N1 Fe1 N21 N22 128.3(3) 2_565
N1 Fe1 N21 N22 -51.7(3) .
C23 N21 N22 C21 0.4(6) .
Fe1 N21 N22 C21 -165.2(3) .
C23 N21 N22 C30 -176.7(4) .
Fe1 N21 N22 C30 17.7(5) .
N1 N2 C1 C2 -0.8(6) .
C30 N2 C1 C2 178.4(5) .
N1 N2 C1 C4 178.5(5) .
C30 N2 C1 C4 -2.4(8) .
N2 C1 C2 C3 0.3(6) .
C4 C1 C2 C3 -178.9(6) .
N2 N1 C3 C2 -0.7(6) .
Fe1 N1 C3 C2 155.0(4) .
N2 N1 C3 C5 179.3(5) .
Fe1 N1 C3 C5 -25.0(8) .
C1 C2 C3 N1 0.3(6) .
C1 C2 C3 C5 -179.8(5) .
N11 N12 C11 C12 -0.8(6) .
C30 N12 C11 C12 -178.7(5) .
N11 N12 C11 C14 -179.7(4) .
C30 N12 C11 C14 2.4(8) .
N12 C11 C12 C13 0.7(6) .
C14 C11 C12 C13 179.4(5) .
N12 N11 C13 C12 -0.1(5) .
Fe1 N11 C13 C12 148.8(4) .
N12 N11 C13 C15 176.0(5) .
Fe1 N11 C13 C15 -35.2(7) .
C11 C12 C13 N11 -0.4(6) .
C11 C12 C13 C15 -176.1(5) .
N21 N22 C21 C22 0.2(6) .
C30 N22 C21 C22 177.0(5) .
N21 N22 C21 C24 179.3(5) .
C30 N22 C21 C24 -3.9(8) .
N22 C21 C22 C23 -0.7(6) .
C24 C21 C22 C23 -179.7(6) .
N22 N21 C23 C22 -0.8(6) .
Fe1 N21 C23 C22 159.7(4) .
N22 N21 C23 C25 178.6(5) .
Fe1 N21 C23 C25 -20.9(8) .
C21 C22 C23 N21 1.0(6) .
C21 C22 C23 C25 -178.4(5) .
N11 N12 C30 N22 45.9(6) .
C11 N12 C30 N22 -136.3(5) .
N11 N12 C30 N2 -77.2(5) .
C11 N12 C30 N2 100.6(6) .
N21 N22 C30 N12 -72.3(6) .
C21 N22 C30 N12 111.1(6) .
N21 N22 C30 N2 50.8(6) .
C21 N22 C30 N2 -125.8(5) .
N1 N2 C30 N12 48.8(6) .
C1 N2 C30 N12 -130.3(5) .
N1 N2 C30 N22 -75.2(6) .
C1 N2 C30 N22 105.7(6) .
N41 Fe2 N31 C33 -45.8(6) 2_656
N41 Fe2 N31 C33 134.2(6) .
N31 Fe2 N31 C33 31(100) 2_656
N51 Fe2 N31 C33 42.4(6) 2_656
N51 Fe2 N31 C33 -137.6(6) .
N41 Fe2 N31 N32 137.1(4) 2_656
N41 Fe2 N31 N32 -42.9(4) .
N31 Fe2 N31 N32 -146(100) 2_656
N51 Fe2 N31 N32 -134.7(4) 2_656
N51 Fe2 N31 N32 45.3(4) .
C33 N31 N32 C31 -0.6(6) .
Fe2 N31 N32 C31 177.4(3) .
C33 N31 N32 C60 -179.8(4) .
Fe2 N31 N32 C60 -1.8(6) .
N41 Fe2 N41 C43 -132(100) 2_656
N31 Fe2 N41 C43 -134.5(5) .
N31 Fe2 N41 C43 45.5(5) 2_656
N51 Fe2 N41 C43 -42.7(5) 2_656
N51 Fe2 N41 C43 137.3(5) .
N41 Fe2 N41 N42 46(100) 2_656
N31 Fe2 N41 N42 43.4(3) .
N31 Fe2 N41 N42 -136.6(3) 2_656
N51 Fe2 N41 N42 135.1(3) 2_656
N51 Fe2 N41 N42 -44.9(3) .
C43 N41 N42 C41 -0.4(5) .
Fe2 N41 N42 C41 -178.9(3) .
C43 N41 N42 C60 179.8(4) .
Fe2 N41 N42 C60 1.3(5) .
N41 Fe2 N51 C53 45.3(6) 2_656
N41 Fe2 N51 C53 -134.7(6) .
N31 Fe2 N51 C53 136.5(6) .
N31 Fe2 N51 C53 -43.5(6) 2_656
N51 Fe2 N51 C53 -139(89) 2_656
N41 Fe2 N51 N52 -135.3(4) 2_656
N41 Fe2 N51 N52 44.7(4) .
N31 Fe2 N51 N52 -44.1(4) .
N31 Fe2 N51 N52 135.9(4) 2_656
N51 Fe2 N51 N52 41(88) 2_656
C53 N51 N52 C51 0.0(6) .
Fe2 N51 N52 C51 -179.6(3) .
C53 N51 N52 C60 178.7(4) .
Fe2 N51 N52 C60 -1.0(6) .
N31 N32 C31 C32 0.7(6) .
C60 N32 C31 C32 179.8(5) .
N31 N32 C31 C34 -178.5(5) .
C60 N32 C31 C34 0.5(8) .
N32 C31 C32 C33 -0.5(6) .
C34 C31 C32 C33 178.6(6) .
N32 N31 C33 C32 0.3(6) .
Fe2 N31 C33 C32 -177.1(4) .
N32 N31 C33 C35 -178.1(5) .
Fe2 N31 C33 C35 4.5(9) .
C31 C32 C33 N31 0.2(6) .
C31 C32 C33 C35 178.5(6) .
N41 N42 C41 C42 -0.4(6) .
C60 N42 C41 C42 179.4(5) .
N41 N42 C41 C44 178.9(4) .
C60 N42 C41 C44 -1.3(8) .
N42 C41 C42 C43 0.9(6) .
C44 C41 C42 C43 -178.3(5) .
N42 N41 C43 C42 1.0(5) .
Fe2 N41 C43 C42 179.0(4) .
N42 N41 C43 C45 -179.4(5) .
Fe2 N41 C43 C45 -1.4(8) .
C41 C42 C43 N41 -1.2(6) .
C41 C42 C43 C45 179.2(5) .
N51 N52 C51 C52 0.0(6) .
C60 N52 C51 C52 -178.5(5) .
N51 N52 C51 C54 179.9(5) .
C60 N52 C51 C54 1.4(9) .
N52 C51 C52 C53 0.0(6) .
C54 C51 C52 C53 -179.9(6) .
N52 N51 C53 C52 0.0(6) .
Fe2 N51 C53 C52 179.5(4) .
N52 N51 C53 C55 -178.5(5) .
Fe2 N51 C53 C55 1.0(9) .
C51 C52 C53 N51 -0.1(7) .
C51 C52 C53 C55 178.4(5) .
C51 N52 C60 N42 118.5(6) .
N51 N52 C60 N42 -59.8(6) .
C51 N52 C60 N32 -120.4(6) .
N51 N52 C60 N32 61.2(6) .
C41 N42 C60 N52 -120.3(5) .
N41 N42 C60 N52 59.5(5) .
C41 N42 C60 N32 118.3(6) .
N41 N42 C60 N32 -61.9(5) .
C31 N32 C60 N52 121.4(6) .
N31 N32 C60 N52 -59.6(6) .
C31 N32 C60 N42 -116.6(6) .
N31 N32 C60 N42 62.5(6) .
