#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:26:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179412 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330913.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_4330913
loop_
_publ_author_name
'Daniel L. Reger'
'Andrea E. Pascui'
'Mark D. Smith'
'Julia Jezierska'
'Andrew Ozarowski'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mailbox.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Dinuclear Complexes Containing Linear M-F-M [M = Mn(II), Fe(II), Co(II),
 Ni(II), Cu(II), Zn(II), Cd(II)] Bridges: Trends in Structures,
 Antiferromagnetic Superexchange Interactions, and Spectroscopic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11820
_journal_page_last               11836
_journal_paper_doi               10.1021/ic301757g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C56 H68 F1 Fe2 N16, 3(B F4)'
_chemical_formula_sum            'C56 H68 B3 F13 Fe2 N16'
_chemical_formula_weight         1356.39
_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                117.2030(10)
_cell_angle_beta                 99.4150(10)
_cell_angle_gamma                104.2480(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1007(4)
_cell_length_b                   12.7715(5)
_cell_length_c                   13.4497(5)
_cell_measurement_reflns_used    8059
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.879
_cell_measurement_theta_min      2.211
_cell_volume                     1557.14(10)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24143
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5526
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0886P)²+1.1673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                4660
_reflns_number_total             5526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301757g_si_001_2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1557.13(10)
_cod_database_code               4330913
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.62695(4) 0.67282(4) 0.55123(4) 0.04258(18) Uani 1 1 d . . .
F1 F 0.5000 0.5000 0.5000 0.0494(6) Uani 1 2 d S . .
C1 C 0.6461(4) 0.6127(3) 0.2896(3) 0.0547(8) Uani 1 1 d . . .
H1 H 0.6535 0.6082 0.2162 0.066 Uiso 1 1 calc R . .
C2 C 0.3278(3) 0.1870(3) 0.1642(3) 0.0514(8) Uani 1 1 d . . .
H2 H 0.3032 0.1395 0.0779 0.062 Uiso 1 1 calc R . .
C3 C 0.6212(3) 0.4805(3) 0.2684(3) 0.0477(7) Uani 1 1 d . . .
C4 C 0.7239(3) 0.4371(3) 0.2755(3) 0.0555(8) Uani 1 1 d . . .
H4 H 0.8096 0.4905 0.2968 0.067 Uiso 1 1 calc R . .
C5 C 0.6987(3) 0.3149(3) 0.2508(3) 0.0578(9) Uani 1 1 d . . .
H5 H 0.7676 0.2865 0.2562 0.069 Uiso 1 1 calc R . .
C6 C 0.5716(3) 0.2344(3) 0.2182(3) 0.0527(8) Uani 1 1 d . . .
H6 H 0.5548 0.1520 0.2016 0.063 Uiso 1 1 calc R . .
C7 C 0.4692(3) 0.2777(3) 0.2106(3) 0.0467(7) Uani 1 1 d . . .
C8 C 0.4946(3) 0.3997(3) 0.2353(3) 0.0474(7) Uani 1 1 d . . .
H8 H 0.4255 0.4278 0.2295 0.057 Uiso 1 1 calc R . .
C11 C 0.8799(4) 0.7662(4) 0.3693(4) 0.0663(10) Uani 1 1 d . . .
C12 C 0.9710(4) 0.8380(4) 0.4788(4) 0.0729(11) Uani 1 1 d . . .
H12 H 1.0564 0.8911 0.4986 0.088 Uiso 1 1 calc R . .
C13 C 0.9127(4) 0.8170(3) 0.5555(3) 0.0606(9) Uani 1 1 d . . .
C14 C 0.8884(5) 0.7523(5) 0.2545(5) 0.0933(15) Uani 1 1 d . . .
H14A H 0.8619 0.6642 0.1961 0.140 Uiso 1 1 calc R . .
H14B H 0.9771 0.7960 0.2640 0.140 Uiso 1 1 calc R . .
H14C H 0.8317 0.7875 0.2295 0.140 Uiso 1 1 calc R . .
C15 C 0.9731(4) 0.8806(4) 0.6849(4) 0.0755(12) Uani 1 1 d . . .
H15A H 0.9090 0.9007 0.7229 0.113 Uiso 1 1 calc R . .
H15B H 1.0455 0.9571 0.7125 0.113 Uiso 1 1 calc R . .
H15C H 1.0038 0.8254 0.7030 0.113 Uiso 1 1 calc R . .
C21 C 0.4410(5) 0.6520(4) 0.2340(3) 0.0693(11) Uani 1 1 d . . .
C22 C 0.3536(4) 0.6849(4) 0.2908(4) 0.0712(11) Uani 1 1 d . . .
H22 H 0.2769 0.6926 0.2605 0.085 Uiso 1 1 calc R . .
C23 C 0.4006(4) 0.7048(3) 0.4030(3) 0.0566(9) Uani 1 1 d . . .
C24 C 0.4370(7) 0.6154(6) 0.1100(4) 0.107(2) Uani 1 1 d . . .
H24A H 0.5134 0.6722 0.1117 0.161 Uiso 1 1 calc R . .
H24B H 0.3596 0.6201 0.0711 0.161 Uiso 1 1 calc R . .
H24C H 0.4355 0.5306 0.0680 0.161 Uiso 1 1 calc R . .
C25 C 0.3490(4) 0.7552(4) 0.5036(4) 0.0736(11) Uani 1 1 d . . .
H25A H 0.3636 0.7172 0.5494 0.110 Uiso 1 1 calc R . .
H25B H 0.2567 0.7357 0.4739 0.110 Uiso 1 1 calc R . .
H25C H 0.3935 0.8452 0.5523 0.110 Uiso 1 1 calc R . .
C31 C 0.2629(4) -0.0325(3) 0.1311(4) 0.0649(10) Uani 1 1 d . . .
C32 C 0.2551(4) -0.0781(3) 0.2034(4) 0.0665(10) Uani 1 1 d . . .
H32 H 0.2232 -0.1630 0.1806 0.080 Uiso 1 1 calc R . .
C33 C 0.3035(4) 0.0255(3) 0.3190(3) 0.0594(9) Uani 1 1 d . . .
C34 C 0.2328(6) -0.1004(5) 0.0001(4) 0.1008(18) Uani 1 1 d . . .
H34A H 0.2032 -0.1899 -0.0315 0.151 Uiso 1 1 calc R . .
H34B H 0.3105 -0.0744 -0.0184 0.151 Uiso 1 1 calc R . .
H34C H 0.1654 -0.0804 -0.0339 0.151 Uiso 1 1 calc R . .
C35 C 0.3155(5) 0.0205(4) 0.4279(4) 0.0783(12) Uani 1 1 d . . .
H35A H 0.4056 0.0393 0.4658 0.117 Uiso 1 1 calc R . .
H35B H 0.2633 -0.0626 0.4082 0.117 Uiso 1 1 calc R . .
H35C H 0.2853 0.0815 0.4805 0.117 Uiso 1 1 calc R . .
C41 C 0.1472(4) 0.2643(4) 0.1224(3) 0.0645(10) Uani 1 1 d . . .
C42 C 0.0969(4) 0.3454(4) 0.1931(3) 0.0666(10) Uani 1 1 d . . .
H42 H 0.0325 0.3715 0.1692 0.080 Uiso 1 1 calc R . .
C43 C 0.1605(3) 0.3816(3) 0.3081(3) 0.0539(8) Uani 1 1 d . . .
C44 C 0.1146(5) 0.1939(6) -0.0090(4) 0.105(2) Uani 1 1 d . . .
H44A H 0.1903 0.2213 -0.0293 0.158 Uiso 1 1 calc R . .
H44B H 0.0440 0.2105 -0.0432 0.158 Uiso 1 1 calc R . .
H44C H 0.0885 0.1049 -0.0388 0.158 Uiso 1 1 calc R . .
C45 C 0.1324(5) 0.4614(4) 0.4177(4) 0.0744(12) Uani 1 1 d . . .
H45A H 0.0667 0.4083 0.4303 0.112 Uiso 1 1 calc R . .
H45B H 0.1012 0.5215 0.4090 0.112 Uiso 1 1 calc R . .
H45C H 0.2113 0.5056 0.4840 0.112 Uiso 1 1 calc R . .
N11 N 0.7889(3) 0.7324(3) 0.4951(2) 0.0526(7) Uani 1 1 d . . .
N12 N 0.7696(3) 0.7046(3) 0.3810(3) 0.0554(7) Uani 1 1 d . . .
N21 N 0.5108(3) 0.6812(3) 0.4146(2) 0.0491(6) Uani 1 1 d . . .
N22 N 0.5370(3) 0.6525(3) 0.3112(2) 0.0545(7) Uani 1 1 d . . .
N31 N 0.3375(3) 0.1336(3) 0.3176(2) 0.0527(7) Uani 1 1 d . . .
N32 N 0.3106(3) 0.0951(3) 0.2004(2) 0.0529(7) Uani 1 1 d . . .
N41 N 0.2482(2) 0.3278(2) 0.3099(2) 0.0455(6) Uani 1 1 d . . .
N42 N 0.2380(3) 0.2535(3) 0.1940(2) 0.0497(7) Uani 1 1 d . . .
B1A B -0.0272(18) 0.5057(16) 0.0196(15) 0.085(4) Uiso 0.25 1 d PD . 1
F11A F -0.1332(13) 0.5376(14) -0.0038(13) 0.119(2) Uiso 0.25 1 d PD A 1
F12A F 0.0772(14) 0.5973(15) 0.0153(16) 0.119(2) Uiso 0.25 1 d PD . 1
F13A F -0.0575(17) 0.3865(12) -0.0682(14) 0.119(2) Uiso 0.25 1 d PD . 1
F14A F 0.0069(17) 0.5363(16) 0.1313(11) 0.119(2) Uiso 0.25 1 d PD . 1
B1B B -0.017(2) 0.4914(19) 0.0098(18) 0.085(4) Uiso 0.25 1 d PD . 2
F11B F -0.007(2) 0.6076(13) 0.0235(16) 0.141(3) Uiso 0.25 1 d PD . 2
F12B F -0.0855(17) 0.4604(18) 0.0698(18) 0.141(3) Uiso 0.25 1 d PD . 2
F13B F -0.0703(17) 0.4120(16) -0.1119(13) 0.141(3) Uiso 0.25 1 d PD . 2
F14B F 0.1062(15) 0.4840(19) 0.0364(16) 0.141(3) Uiso 0.25 1 d PD . 2
B2A B 0.6666(12) 0.9697(12) 0.2302(12) 0.0692(19) Uiso 0.391(4) 1 d PD B 3
F21A F 0.5369(7) 0.9525(7) 0.2105(10) 0.088(2) Uiso 0.391(4) 1 d PD B 3
F22A F 0.7220(9) 0.9318(9) 0.2987(9) 0.112(3) Uiso 0.391(4) 1 d PD B 3
F23A F 0.7368(8) 1.0898(7) 0.2832(9) 0.094(3) Uiso 0.391(4) 1 d PD B 3
F24A F 0.6837(10) 0.8897(10) 0.1197(8) 0.116(3) Uiso 0.391(4) 1 d PD B 3
B2B B 0.6491(16) 0.9493(15) 0.2039(14) 0.0692(19) Uiso 0.291(7) 1 d PD C 4
F21B F 0.7251(9) 1.0642(10) 0.2299(12) 0.080(3) Uiso 0.291(7) 1 d PD C 4
F22B F 0.5539(12) 0.9418(11) 0.2543(11) 0.107(4) Uiso 0.291(7) 1 d PD C 4
F23B F 0.5950(18) 0.8869(15) 0.0811(11) 0.165(7) Uiso 0.291(7) 1 d PD C 4
F24B F 0.7152(12) 0.8766(12) 0.2179(14) 0.124(5) Uiso 0.291(7) 1 d PD C 4
B2C B 0.6291(15) 0.9157(14) 0.1701(14) 0.0692(19) Uiso 0.318(7) 1 d PD D 5
F21C F 0.7145(12) 0.9990(15) 0.1544(14) 0.138(3) Uiso 0.318(7) 1 d PD D 5
F22C F 0.5127(11) 0.9190(13) 0.1348(15) 0.138(3) Uiso 0.318(7) 1 d PD D 5
F23C F 0.6300(13) 0.8020(12) 0.0880(11) 0.138(3) Uiso 0.318(7) 1 d PD D 5
F24C F 0.6554(17) 0.9168(13) 0.2736(11) 0.138(3) Uiso 0.318(7) 1 d PD D 5
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
F1 Fe1 N21 92.73(8) . .
F1 Fe1 N41 90.06(7) . 2_666
N21 Fe1 N41 177.12(10) . 2_666
F1 Fe1 N11 132.31(8) . .
N21 Fe1 N11 84.98(11) . .
N41 Fe1 N11 92.61(11) 2_666 .
F1 Fe1 N31 135.93(8) . 2_666
N21 Fe1 N31 92.88(11) . 2_666
N41 Fe1 N31 85.61(10) 2_666 2_666
N11 Fe1 N31 91.72(11) . 2_666
Fe1 F1 Fe1 180.0 . 2_666
N22 C1 N12 112.1(3) . .
N22 C1 C3 112.1(3) . .
N12 C1 C3 112.4(3) . .
N22 C1 H1 106.6 . .
N12 C1 H1 106.6 . .
C3 C1 H1 106.6 . .
N32 C2 N42 110.6(3) . .
N32 C2 C7 113.3(3) . .
N42 C2 C7 112.1(3) . .
N32 C2 H2 106.8 . .
N42 C2 H2 106.8 . .
C7 C2 H2 106.8 . .
C8 C3 C4 119.2(3) . .
C8 C3 C1 119.8(3) . .
C4 C3 C1 120.9(3) . .
C5 C4 C3 120.1(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.5(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C7 119.3(3) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C8 C7 C6 120.1(3) . .
C8 C7 C2 119.6(3) . .
C6 C7 C2 120.0(3) . .
C7 C8 C3 120.7(3) . .
C7 C8 H8 119.6 . .
C3 C8 H8 119.6 . .
N12 C11 C12 106.4(3) . .
N12 C11 C14 123.1(4) . .
C12 C11 C14 130.4(4) . .
C11 C12 C13 107.3(3) . .
C11 C12 H12 126.3 . .
C13 C12 H12 126.3 . .
N11 C13 C12 109.7(4) . .
N11 C13 C15 124.1(3) . .
C12 C13 C15 126.2(4) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N22 C21 C22 106.3(3) . .
N22 C21 C24 123.8(4) . .
C22 C21 C24 129.9(4) . .
C21 C22 C23 107.0(4) . .
C21 C22 H22 126.5 . .
C23 C22 H22 126.5 . .
N21 C23 C22 110.0(3) . .
N21 C23 C25 121.6(3) . .
C22 C23 C25 128.3(4) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C32 C31 N32 106.8(3) . .
C32 C31 C34 130.2(4) . .
N32 C31 C34 123.0(4) . .
C31 C32 C33 107.4(3) . .
C31 C32 H32 126.3 . .
C33 C32 H32 126.3 . .
N31 C33 C32 109.5(4) . .
N31 C33 C35 124.1(3) . .
C32 C33 C35 126.4(4) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N42 C41 C42 106.7(3) . .
N42 C41 C44 122.8(4) . .
C42 C41 C44 130.4(4) . .
C41 C42 C43 106.5(3) . .
C41 C42 H42 126.7 . .
C43 C42 H42 126.7 . .
N41 C43 C42 110.6(3) . .
N41 C43 C45 121.9(3) . .
C42 C43 C45 127.4(4) . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C13 N11 N12 105.2(3) . .
C13 N11 Fe1 132.4(2) . .
N12 N11 Fe1 121.2(2) . .
C11 N12 N11 111.3(3) . .
C11 N12 C1 128.2(3) . .
N11 N12 C1 120.3(3) . .
C23 N21 N22 105.5(3) . .
C23 N21 Fe1 131.7(2) . .
N22 N21 Fe1 122.7(2) . .
C21 N22 N21 111.1(3) . .
C21 N22 C1 127.8(3) . .
N21 N22 C1 120.5(3) . .
C33 N31 N32 104.8(3) . .
C33 N31 Fe1 132.3(3) . 2_666
N32 N31 Fe1 120.8(2) . 2_666
C31 N32 N31 111.5(3) . .
C31 N32 C2 128.0(3) . .
N31 N32 C2 120.4(3) . .
C43 N41 N42 105.4(3) . .
C43 N41 Fe1 132.6(2) . 2_666
N42 N41 Fe1 121.8(2) . 2_666
C41 N42 N41 110.8(3) . .
C41 N42 C2 128.9(3) . .
N41 N42 C2 119.9(2) . .
F14A B1A F13A 120.8(16) . .
F14A B1A F11A 109.2(14) . .
F13A B1A F11A 105.9(14) . .
F14A B1A F12A 104.5(13) . .
F13A B1A F12A 112.7(14) . .
F11A B1A F12A 102.0(14) . .
F12B B1B F11B 113.8(16) . .
F12B B1B F13B 114.6(16) . .
F11B B1B F13B 101.6(14) . .
F12B B1B F14B 110.3(15) . .
F11B B1B F14B 111.6(16) . .
F13B B1B F14B 104.3(14) . .
F23A B2A F22A 103.9(10) . .
F23A B2A F21A 109.9(10) . .
F22A B2A F21A 118.7(11) . .
F23A B2A F24A 115.5(11) . .
F22A B2A F24A 100.5(10) . .
F21A B2A F24A 108.4(10) . .
F21B B2B F22B 118.4(13) . .
F21B B2B F24B 115.5(13) . .
F22B B2B F24B 106.8(13) . .
F21B B2B F23B 101.5(13) . .
F22B B2B F23B 110.9(13) . .
F24B B2B F23B 102.6(13) . .
F22C B2C F21C 105.8(12) . .
F22C B2C F24C 114.3(13) . .
F21C B2C F24C 121.2(13) . .
F22C B2C F23C 107.3(13) . .
F21C B2C F23C 102.3(12) . .
F24C B2C F23C 104.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 F1 2.0231(4) .
Fe1 N21 2.127(3) .
Fe1 N41 2.140(3) 2_666
Fe1 N11 2.162(3) .
Fe1 N31 2.164(3) 2_666
F1 Fe1 2.0231(4) 2_666
C1 N22 1.447(5) .
C1 N12 1.451(5) .
C1 C3 1.520(5) .
C1 H1 0.9800 .
C2 N32 1.448(5) .
C2 N42 1.453(4) .
C2 C7 1.523(5) .
C2 H2 0.9800 .
C3 C8 1.379(5) .
C3 C4 1.393(5) .
C4 C5 1.381(5) .
C4 H4 0.9300 .
C5 C6 1.382(5) .
C5 H5 0.9300 .
C6 C7 1.390(5) .
C6 H6 0.9300 .
C7 C8 1.377(5) .
C8 H8 0.9300 .
C11 N12 1.359(5) .
C11 C12 1.361(6) .
C11 C14 1.493(6) .
C12 C13 1.394(6) .
C12 H12 0.9300 .
C13 N11 1.348(4) .
C13 C15 1.481(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C21 N22 1.357(5) .
C21 C22 1.360(6) .
C21 C24 1.502(6) .
C22 C23 1.393(5) .
C22 H22 0.9300 .
C23 N21 1.331(5) .
C23 C25 1.487(6) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C31 C32 1.347(6) .
C31 N32 1.352(5) .
C31 C34 1.495(6) .
C32 C33 1.397(5) .
C32 H32 0.9300 .
C33 N31 1.349(4) .
C33 C35 1.481(6) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C41 N42 1.355(5) .
C41 C42 1.358(6) .
C41 C44 1.496(5) .
C42 C43 1.391(5) .
C42 H42 0.9300 .
C43 N41 1.325(4) .
C43 C45 1.497(5) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
N11 N12 1.372(4) .
N21 N22 1.368(4) .
N31 N32 1.371(4) .
N31 Fe1 2.164(3) 2_666
N41 N42 1.371(4) .
N41 Fe1 2.140(3) 2_666
B1A B1A 0.86(4) 2_565
B1A F12A 1.12(2) 2_565
B1A F13A 1.24(2) 2_565
B1A F14A 1.325(16) .
B1A F13A 1.341(16) .
B1A F11A 1.372(17) .
B1A F12A 1.460(17) .
B1A F14A 1.92(3) 2_565
F12A F13A 0.73(2) 2_565
F12A B1A 1.12(2) 2_565
F13A F12A 0.73(2) 2_565
F13A B1A 1.24(2) 2_565
F13A F14A 1.63(2) 2_565
F14A F13A 1.63(2) 2_565
F14A B1A 1.92(3) 2_565
B1B B1B 0.55(4) 2_565
B1B F11B 1.25(3) 2_565
B1B F14B 1.26(3) 2_565
B1B F12B 1.317(17) .
B1B F13B 1.33(3) 2_565
B1B F11B 1.383(18) .
B1B F13B 1.388(18) .
B1B F14B 1.391(18) .
B1B F12B 1.86(3) 2_565
F11B F14B 1.20(2) 2_565
F11B B1B 1.25(3) 2_565
F11B F13B 1.50(2) 2_565
F12B B1B 1.86(3) 2_565
F13B B1B 1.33(3) 2_565
F13B F14B 1.45(2) 2_565
F13B F11B 1.50(2) 2_565
F14B F11B 1.20(2) 2_565
F14B B1B 1.26(3) 2_565
F14B F13B 1.45(2) 2_565
B2A F23A 1.303(13) .
B2A F22A 1.353(14) .
B2A F21A 1.363(13) .
B2A F24A 1.445(14) .
B2B F21B 1.346(15) .
B2B F22B 1.353(16) .
B2B F24B 1.374(16) .
B2B F23B 1.400(16) .
B2C F22C 1.319(15) .
B2C F21C 1.360(15) .
B2C F24C 1.368(14) .
B2C F23C 1.368(15) .
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
N22 C1 C3 C8 19.9(4) . .
N12 C1 C3 C8 147.3(3) . .
N22 C1 C3 C4 -163.7(3) . .
N12 C1 C3 C4 -36.3(4) . .
C8 C3 C4 C5 -0.7(5) . .
C1 C3 C4 C5 -177.2(3) . .
C3 C4 C5 C6 0.5(5) . .
C4 C5 C6 C7 -0.1(5) . .
C5 C6 C7 C8 0.1(5) . .
C5 C6 C7 C2 174.4(3) . .
N32 C2 C7 C8 -148.5(3) . .
N42 C2 C7 C8 -22.4(4) . .
N32 C2 C7 C6 37.1(4) . .
N42 C2 C7 C6 163.2(3) . .
C6 C7 C8 C3 -0.4(5) . .
C2 C7 C8 C3 -174.8(3) . .
C4 C3 C8 C7 0.7(5) . .
C1 C3 C8 C7 177.2(3) . .
N12 C11 C12 C13 0.4(5) . .
C14 C11 C12 C13 179.7(5) . .
C11 C12 C13 N11 1.1(5) . .
C11 C12 C13 C15 -176.4(4) . .
N22 C21 C22 C23 0.0(5) . .
C24 C21 C22 C23 177.5(5) . .
C21 C22 C23 N21 -2.0(5) . .
C21 C22 C23 C25 173.0(4) . .
N32 C31 C32 C33 -1.9(4) . .
C34 C31 C32 C33 175.7(5) . .
C31 C32 C33 N31 1.6(4) . .
C31 C32 C33 C35 -179.1(4) . .
N42 C41 C42 C43 -0.1(5) . .
C44 C41 C42 C43 178.8(5) . .
C41 C42 C43 N41 1.1(5) . .
C41 C42 C43 C45 -174.5(4) . .
C12 C13 N11 N12 -2.1(4) . .
C15 C13 N11 N12 175.5(4) . .
C12 C13 N11 Fe1 -168.9(3) . .
C15 C13 N11 Fe1 8.7(6) . .
F1 Fe1 N11 C13 -133.2(3) . .
N21 Fe1 N11 C13 137.6(3) . .
N41 Fe1 N11 C13 -40.8(3) 2_666 .
N31 Fe1 N11 C13 44.9(3) 2_666 .
F1 Fe1 N11 N12 61.7(3) . .
N21 Fe1 N11 N12 -27.4(2) . .
N41 Fe1 N11 N12 154.2(3) 2_666 .
N31 Fe1 N11 N12 -120.2(3) 2_666 .
C12 C11 N12 N11 -1.7(5) . .
C14 C11 N12 N11 178.9(4) . .
C12 C11 N12 C1 -177.3(4) . .
C14 C11 N12 C1 3.4(6) . .
C13 N11 N12 C11 2.4(4) . .
Fe1 N11 N12 C11 171.0(2) . .
C13 N11 N12 C1 178.3(3) . .
Fe1 N11 N12 C1 -13.0(4) . .
N22 C1 N12 C11 -121.5(4) . .
C3 C1 N12 C11 111.2(4) . .
N22 C1 N12 N11 63.3(4) . .
C3 C1 N12 N11 -64.0(4) . .
C22 C23 N21 N22 3.1(4) . .
C25 C23 N21 N22 -172.3(3) . .
C22 C23 N21 Fe1 -173.0(3) . .
C25 C23 N21 Fe1 11.6(5) . .
F1 Fe1 N21 C23 76.9(3) . .
N11 Fe1 N21 C23 -150.8(3) . .
N31 Fe1 N21 C23 -59.4(3) 2_666 .
F1 Fe1 N21 N22 -98.6(2) . .
N11 Fe1 N21 N22 33.6(2) . .
N31 Fe1 N21 N22 125.1(2) 2_666 .
C22 C21 N22 N21 1.9(4) . .
C24 C21 N22 N21 -175.7(4) . .
C22 C21 N22 C1 173.7(4) . .
C24 C21 N22 C1 -4.0(7) . .
C23 N21 N22 C21 -3.1(4) . .
Fe1 N21 N22 C21 173.4(2) . .
C23 N21 N22 C1 -175.5(3) . .
Fe1 N21 N22 C1 1.0(4) . .
N12 C1 N22 C21 132.5(4) . .
C3 C1 N22 C21 -100.0(4) . .
N12 C1 N22 N21 -56.5(4) . .
C3 C1 N22 N21 71.1(4) . .
C32 C33 N31 N32 -0.6(4) . .
C35 C33 N31 N32 -179.9(4) . .
C32 C33 N31 Fe1 162.4(3) . 2_666
C35 C33 N31 Fe1 -16.9(6) . 2_666
C32 C31 N32 N31 1.6(4) . .
C34 C31 N32 N31 -176.2(4) . .
C32 C31 N32 C2 -175.0(3) . .
C34 C31 N32 C2 7.2(6) . .
C33 N31 N32 C31 -0.6(4) . .
Fe1 N31 N32 C31 -166.1(2) 2_666 .
C33 N31 N32 C2 176.3(3) . .
Fe1 N31 N32 C2 10.8(4) 2_666 .
N42 C2 N32 C31 112.2(4) . .
C7 C2 N32 C31 -120.9(4) . .
N42 C2 N32 N31 -64.1(4) . .
C7 C2 N32 N31 62.8(4) . .
C42 C43 N41 N42 -1.5(4) . .
C45 C43 N41 N42 174.3(3) . .
C42 C43 N41 Fe1 -175.4(3) . 2_666
C45 C43 N41 Fe1 0.4(5) . 2_666
C42 C41 N42 N41 -0.9(4) . .
C44 C41 N42 N41 -179.9(4) . .
C42 C41 N42 C2 -174.3(4) . .
C44 C41 N42 C2 6.7(7) . .
C43 N41 N42 C41 1.5(4) . .
Fe1 N41 N42 C41 176.1(2) 2_666 .
C43 N41 N42 C2 175.6(3) . .
Fe1 N41 N42 C2 -9.7(4) 2_666 .
N32 C2 N42 C41 -123.5(4) . .
C7 C2 N42 C41 108.9(4) . .
N32 C2 N42 N41 63.6(4) . .
C7 C2 N42 N41 -64.0(4) . .
