#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:08:35 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179013 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/11/4121142.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_4121142
loop_
_publ_author_name
'Ie-Rang Jeon'
'Jesse G. Park'
'Dianne J. Xiao'
'T. David Harris'
_publ_contact_author
;
        T. David Harris
        Department of Chemistry
    Northwestern University
    2145 Sheridan Road
    Evanston, IL 60201-3113
    USA
;
_publ_contact_author_email       dharris@northwestern.edu
_publ_contact_author_phone       '(1)847 467 4176'
_publ_section_title
;
 An Azophenine Radical-Bridged Fe2 Single-Molecule Magnet with Record
 Magnetic Exchange Coupling
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16845
_journal_page_last               16848
_journal_paper_doi               10.1021/ja409927v
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C66 H58 Fe2 N12, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C72 H64 F6 Fe2 N14 O6 S2'
_chemical_formula_weight         1511.19
_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                92.025(5)
_cell_angle_beta                 95.163(6)
_cell_angle_gamma                98.994(6)
_cell_formula_units_Z            1
_cell_length_a                   8.6045(11)
_cell_length_b                   13.6252(16)
_cell_length_c                   15.0150(18)
_cell_measurement_reflns_used    8482
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.34
_cell_measurement_theta_min      5.76
_cell_volume                     1729.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15413
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         67.63
_diffrn_reflns_theta_min         5.76
_exptl_absorpt_coefficient_mu    4.608
_exptl_absorpt_correction_T_max  0.8023
_exptl_absorpt_correction_T_min  0.3033
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'translucent dark yellow'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       needle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0527
_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)+(0.1163P)²+5.6647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                5331
_reflns_number_total             5479
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja409927v_si_002.cif
_cod_data_source_block           compound_1
_cod_database_code               4121142
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 0.39197(6) 0.20135(3) 0.18250(3) 0.01632(17) Uani 1 1 d .
S1 S 0.1436(2) 0.31068(8) 0.58019(7) 0.0634(4) Uani 1 1 d .
F1 F -0.0755(5) 0.4240(2) 0.5525(3) 0.1015(17) Uani 1 1 d .
F2 F -0.0013(3) 0.36439(17) 0.43302(17) 0.0463(6) Uani 1 1 d .
F3 F -0.1547(4) 0.2702(2) 0.5108(3) 0.0741(10) Uani 1 1 d .
N1 N 0.5616(3) 0.10559(18) 0.16094(17) 0.0183(5) Uani 1 1 d .
N2 N 0.3065(3) 0.12878(18) 0.05972(17) 0.0179(5) Uani 1 1 d .
C11 C 0.1924(4) 0.1980(2) -0.0762(2) 0.0205(7) Uani 1 1 d .
H11 H 0.2931 0.2082 -0.0988 0.025 Uiso 1 1 calc R
C12 C 0.0642(4) 0.2287(2) -0.1239(2) 0.0256(7) Uani 1 1 d .
H12 H 0.0775 0.2596 -0.1790 0.031 Uiso 1 1 calc R
C13 C -0.0834(4) 0.2144(2) -0.0913(2) 0.0295(8) Uani 1 1 d .
H13 H -0.1709 0.2360 -0.1237 0.035 Uiso 1 1 calc R
O1 O 0.2628(6) 0.3968(3) 0.5752(2) 0.0725(12) Uani 1 1 d .
O2 O 0.0879(9) 0.2961(3) 0.6669(2) 0.131(3) Uani 1 1 d .
O3 O 0.1708(5) 0.2229(2) 0.5315(2) 0.0598(10) Uani 1 1 d .
N3 N 0.2350(3) 0.32327(19) 0.19057(18) 0.0205(6) Uani 1 1 d .
N4 N 0.4674(3) 0.28084(19) 0.32065(17) 0.0204(6) Uani 1 1 d .
N6 N 0.3068(3) 0.09551(19) 0.27886(17) 0.0199(6) Uani 1 1 d .
N5 N 0.5588(3) 0.32868(19) 0.15271(18) 0.0213(6) Uani 1 1 d .
C4 C 0.6816(4) 0.0897(2) 0.2262(2) 0.0205(7) Uani 1 1 d .
C10 C 0.1744(4) 0.1524(2) 0.0046(2) 0.0179(6) Uani 1 1 d .
N7 N 0.4508(5) 0.6879(3) 0.1621(3) 0.0534(10) Uani 1 1 d .
C20 C 0.2529(4) 0.3736(2) 0.2707(2) 0.0208(7) Uani 1 1 d .
C19 C 0.1944(4) 0.4620(2) 0.2837(2) 0.0258(7) Uani 1 1 d .
H19 H 0.2099 0.4960 0.3410 0.031 Uiso 1 1 calc R
C18 C 0.1139(5) 0.4999(3) 0.2130(3) 0.0310(8) Uani 1 1 d .
H18 H 0.0715 0.5597 0.2206 0.037 Uiso 1 1 calc R
C17 C 0.0962(5) 0.4491(3) 0.1304(2) 0.0300(8) Uani 1 1 d .
H17 H 0.0414 0.4733 0.0802 0.036 Uiso 1 1 calc R
C16 C 0.1593(4) 0.3626(2) 0.1222(2) 0.0249(7) Uani 1 1 d .
H16 H 0.1485 0.3290 0.0649 0.030 Uiso 1 1 calc R
C21 C 0.3335(4) 0.3273(2) 0.3475(2) 0.0227(7) Uani 1 1 d .
H21A H 0.3726 0.3790 0.3957 0.027 Uiso 1 1 calc R
H21B H 0.2558 0.2762 0.3717 0.027 Uiso 1 1 calc R
C28 C 0.4966(4) 0.2037(2) 0.3840(2) 0.0232(7) Uani 1 1 d .
H28A H 0.4909 0.2294 0.4460 0.028 Uiso 1 1 calc R
H28B H 0.6039 0.1875 0.3797 0.028 Uiso 1 1 calc R
C29 C 0.3752(4) 0.1107(2) 0.3633(2) 0.0221(7) Uani 1 1 d .
C33 C 0.2103(4) 0.0081(2) 0.2563(2) 0.0243(7) Uani 1 1 d .
H33 H 0.1634 -0.0035 0.1964 0.029 Uiso 1 1 calc R
C32 C 0.1772(5) -0.0648(2) 0.3164(2) 0.0292(8) Uani 1 1 d .
H32 H 0.1103 -0.1257 0.2982 0.035 Uiso 1 1 calc R
C31 C 0.2444(5) -0.0465(3) 0.4043(2) 0.0306(8) Uani 1 1 d .
H31 H 0.2229 -0.0947 0.4476 0.037 Uiso 1 1 calc R
C30 C 0.3428(5) 0.0424(3) 0.4278(2) 0.0277(8) Uani 1 1 d .
H30 H 0.3878 0.0567 0.4879 0.033 Uiso 1 1 calc R
C22 C 0.6095(4) 0.3568(2) 0.3142(2) 0.0243(7) Uani 1 1 d .
H22A H 0.7055 0.3276 0.3316 0.029 Uiso 1 1 calc R
H22B H 0.6077 0.4136 0.3568 0.029 Uiso 1 1 calc R
C23 C 0.6180(4) 0.3942(2) 0.2206(2) 0.0216(7) Uani 1 1 d .
C24 C 0.6923(4) 0.4893(3) 0.2056(3) 0.0310(8) Uani 1 1 d .
H24 H 0.7325 0.5353 0.2544 0.037 Uiso 1 1 calc R
C25 C 0.7068(5) 0.5158(3) 0.1186(3) 0.0352(9) Uani 1 1 d .
H25 H 0.7547 0.5812 0.1069 0.042 Uiso 1 1 calc R
C26 C 0.6518(4) 0.4473(3) 0.0485(3) 0.0308(8) Uani 1 1 d .
H26 H 0.6655 0.4633 -0.0116 0.037 Uiso 1 1 calc R
C27 C 0.5761(4) 0.3546(2) 0.0684(2) 0.0241(7) Uani 1 1 d .
H27 H 0.5349 0.3075 0.0206 0.029 Uiso 1 1 calc R
C9 C 0.6674(5) 0.0039(3) 0.2755(2) 0.0284(8) Uani 1 1 d .
H9 H 0.5813 -0.0484 0.2602 0.034 Uiso 1 1 calc R
C8 C 0.7773(5) -0.0050(3) 0.3460(2) 0.0386(10) Uani 1 1 d .
H8 H 0.7670 -0.0635 0.3790 0.046 Uiso 1 1 calc R
C7 C 0.9026(5) 0.0709(4) 0.3690(3) 0.0428(11) Uani 1 1 d .
H7 H 0.9765 0.0655 0.4188 0.051 Uiso 1 1 calc R
C5 C 0.8128(4) 0.1638(3) 0.2481(2) 0.0291(8) Uani 1 1 d .
H5 H 0.8279 0.2210 0.2135 0.035 Uiso 1 1 calc R
C2 C 0.5357(4) 0.0504(2) 0.0856(2) 0.0162(6) Uani 1 1 d .
C3 C 0.3963(4) 0.0680(2) 0.0245(2) 0.0165(6) Uani 1 1 d .
C14 C -0.1022(4) 0.1684(3) -0.0113(3) 0.0301(8) Uani 1 1 d .
H14 H -0.2029 0.1587 0.0112 0.036 Uiso 1 1 calc R
C15 C 0.0255(4) 0.1363(2) 0.0364(2) 0.0248(7) Uani 1 1 d .
H15 H 0.0111 0.1035 0.0905 0.030 Uiso 1 1 calc R
C1 C 0.6306(4) -0.0188(2) 0.0591(2) 0.0180(6) Uani 1 1 d .
H1 H 0.7152 -0.0320 0.0997 0.022 Uiso 1 1 calc R
C36 C -0.0301(7) 0.3446(3) 0.5159(3) 0.0536(13) Uani 1 1 d .
C35 C 0.4459(5) 0.7034(3) 0.2374(3) 0.0411(10) Uani 1 1 d .
C34 C 0.4338(9) 0.7211(4) 0.3318(4) 0.0681(16) Uani 1 1 d .
H34A H 0.3222 0.7157 0.3425 0.102 Uiso 1 1 calc R
H34B H 0.4890 0.7880 0.3510 0.102 Uiso 1 1 calc R
H34C H 0.4821 0.6717 0.3658 0.102 Uiso 1 1 calc R
C6 C 0.9201(5) 0.1541(3) 0.3195(3) 0.0393(10) Uani 1 1 d .
H6 H 1.0075 0.2055 0.3349 0.047 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'
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
N2 Fe1 N1 76.83(10) . .
N2 Fe1 N5 105.76(10) . .
N1 Fe1 N5 90.33(10) . .
N2 Fe1 N6 103.47(10) . .
N1 Fe1 N6 85.53(10) . .
N5 Fe1 N6 148.67(11) . .
N2 Fe1 N4 175.77(10) . .
N1 Fe1 N4 106.50(10) . .
N5 Fe1 N4 77.04(10) . .
N6 Fe1 N4 74.46(10) . .
N2 Fe1 N3 101.98(10) . .
N1 Fe1 N3 170.00(9) . .
N5 Fe1 N3 80.39(10) . .
N6 Fe1 N3 104.34(10) . .
N4 Fe1 N3 75.20(10) . .
O2 S1 O3 116.3(2) . .
O2 S1 O1 115.1(2) . .
O3 S1 O1 114.5(3) . .
O2 S1 C36 101.8(4) . .
O3 S1 C36 103.1(2) . .
O1 S1 C36 103.1(2) . .
C2 N1 C4 119.8(3) . .
C2 N1 Fe1 115.8(2) . .
C4 N1 Fe1 123.83(19) . .
C3 N2 C10 118.2(3) . .
C3 N2 Fe1 117.1(2) . .
C10 N2 Fe1 123.78(19) . .
C12 C11 C10 120.4(3) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 120.3(3) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 119.6(3) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C16 N3 C20 117.2(3) . .
C16 N3 Fe1 127.2(2) . .
C20 N3 Fe1 113.7(2) . .
C28 N4 C21 108.7(2) . .
C28 N4 C22 112.9(3) . .
C21 N4 C22 111.2(2) . .
C28 N4 Fe1 107.16(18) . .
C21 N4 Fe1 107.75(19) . .
C22 N4 Fe1 108.91(18) . .
C29 N6 C33 118.2(3) . .
C29 N6 Fe1 117.0(2) . .
C33 N6 Fe1 123.9(2) . .
C23 N5 C27 119.2(3) . .
C23 N5 Fe1 117.3(2) . .
C27 N5 Fe1 121.8(2) . .
C5 C4 C9 118.5(3) . .
C5 C4 N1 120.0(3) . .
C9 C4 N1 121.3(3) . .
C11 C10 C15 119.3(3) . .
C11 C10 N2 121.8(3) . .
C15 C10 N2 118.7(3) . .
N3 C20 C19 122.4(3) . .
N3 C20 C21 116.8(3) . .
C19 C20 C21 120.7(3) . .
C18 C19 C20 119.4(3) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C19 C18 C17 118.5(3) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C16 C17 C18 118.9(3) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
N3 C16 C17 123.6(3) . .
N3 C16 H16 118.2 . .
C17 C16 H16 118.2 . .
N4 C21 C20 112.2(3) . .
N4 C21 H21A 109.2 . .
C20 C21 H21A 109.2 . .
N4 C21 H21B 109.2 . .
C20 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
N4 C28 C29 110.4(3) . .
N4 C28 H28A 109.6 . .
C29 C28 H28A 109.6 . .
N4 C28 H28B 109.6 . .
C29 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
N6 C29 C30 121.9(3) . .
N6 C29 C28 117.1(3) . .
C30 C29 C28 121.0(3) . .
N6 C33 C32 122.9(3) . .
N6 C33 H33 118.5 . .
C32 C33 H33 118.5 . .
C33 C32 C31 118.2(3) . .
C33 C32 H32 120.9 . .
C31 C32 H32 120.9 . .
C30 C31 C32 119.2(3) . .
C30 C31 H31 120.4 . .
C32 C31 H31 120.4 . .
C31 C30 C29 119.5(3) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
N4 C22 C23 112.2(3) . .
N4 C22 H22A 109.2 . .
C23 C22 H22A 109.2 . .
N4 C22 H22B 109.2 . .
C23 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
N5 C23 C24 121.6(3) . .
N5 C23 C22 116.5(3) . .
C24 C23 C22 121.8(3) . .
C25 C24 C23 118.7(3) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C26 119.9(3) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C27 118.1(3) . .
C25 C26 H26 120.9 . .
C27 C26 H26 120.9 . .
N5 C27 C26 122.4(3) . .
N5 C27 H27 118.8 . .
C26 C27 H27 118.8 . .
C8 C9 C4 120.4(4) . .
C8 C9 H9 119.8 . .
C4 C9 H9 119.8 . .
C9 C8 C7 120.2(4) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C6 C7 C8 119.8(4) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C6 C5 C4 120.1(4) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
N1 C2 C1 125.1(3) . .
N1 C2 C3 115.1(3) . .
C1 C2 C3 119.8(3) . .
N2 C3 C1 127.0(3) . 2_655
N2 C3 C2 114.6(3) . .
C1 C3 C2 118.4(3) 2_655 .
C13 C14 C15 120.5(3) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C14 C15 C10 120.0(3) . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
C3 C1 C2 121.7(3) 2_655 .
C3 C1 H1 119.1 2_655 .
C2 C1 H1 119.1 . .
F2 C36 F1 107.6(4) . .
F2 C36 F3 107.0(4) . .
F1 C36 F3 107.1(4) . .
F2 C36 S1 111.5(3) . .
F1 C36 S1 111.8(4) . .
F3 C36 S1 111.6(3) . .
N7 C35 C34 177.9(5) . .
C35 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C35 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C7 C6 C5 120.8(4) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.078(3) .
Fe1 N1 2.142(3) .
Fe1 N5 2.159(3) .
Fe1 N6 2.172(3) .
Fe1 N4 2.297(3) .
Fe1 N3 2.306(3) .
S1 O2 1.437(4) .
S1 O3 1.441(3) .
S1 O1 1.442(4) .
S1 C36 1.834(6) .
F1 C36 1.325(5) .
F2 C36 1.320(5) .
F3 C36 1.350(6) .
N1 C2 1.318(4) .
N1 C4 1.406(4) .
N2 C3 1.344(4) .
N2 C10 1.430(4) .
C11 C12 1.389(5) .
C11 C10 1.392(4) .
C11 H11 0.9500 .
C12 C13 1.391(5) .
C12 H12 0.9500 .
C13 C14 1.384(5) .
C13 H13 0.9500 .
N3 C16 1.339(4) .
N3 C20 1.347(4) .
N4 C28 1.478(4) .
N4 C21 1.478(4) .
N4 C22 1.486(4) .
N6 C29 1.344(4) .
N6 C33 1.354(4) .
N5 C23 1.340(4) .
N5 C27 1.341(4) .
C4 C5 1.398(5) .
C4 C9 1.401(5) .
C10 C15 1.395(5) .
N7 C35 1.148(6) .
C20 C19 1.391(5) .
C20 C21 1.502(5) .
C19 C18 1.376(5) .
C19 H19 0.9500 .
C18 C17 1.383(5) .
C18 H18 0.9500 .
C17 C16 1.379(5) .
C17 H17 0.9500 .
C16 H16 0.9500 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C28 C29 1.515(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.383(5) .
C33 C32 1.380(5) .
C33 H33 0.9500 .
C32 C31 1.390(5) .
C32 H32 0.9500 .
C31 C30 1.380(5) .
C31 H31 0.9500 .
C30 H30 0.9500 .
C22 C23 1.516(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.388(5) .
C24 C25 1.379(6) .
C24 H24 0.9500 .
C25 C26 1.380(6) .
C25 H25 0.9500 .
C26 C27 1.383(5) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C9 C8 1.377(6) .
C9 H9 0.9500 .
C8 C7 1.383(7) .
C8 H8 0.9500 .
C7 C6 1.372(7) .
C7 H7 0.9500 .
C5 C6 1.376(6) .
C5 H5 0.9500 .
C2 C1 1.409(4) .
C2 C3 1.499(5) .
C3 C1 1.385(4) 2_655
C14 C15 1.393(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C1 C3 1.385(4) 2_655
C1 H1 0.9500 .
C35 C34 1.445(7) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C6 H6 0.9500 .
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_4
N2 Fe1 N1 C2 0.5(2) .
N5 Fe1 N1 C2 -105.6(2) .
N6 Fe1 N1 C2 105.5(2) .
N4 Fe1 N1 C2 177.8(2) .
N3 Fe1 N1 C2 -83.8(6) .
N2 Fe1 N1 C4 -170.7(3) .
N5 Fe1 N1 C4 83.2(2) .
N6 Fe1 N1 C4 -65.7(2) .
N4 Fe1 N1 C4 6.6(3) .
N3 Fe1 N1 C4 105.0(6) .
N1 Fe1 N2 C3 -5.0(2) .
N5 Fe1 N2 C3 81.6(2) .
N6 Fe1 N2 C3 -87.0(2) .
N4 Fe1 N2 C3 -147.3(12) .
N3 Fe1 N2 C3 164.9(2) .
N1 Fe1 N2 C10 -173.9(2) .
N5 Fe1 N2 C10 -87.3(2) .
N6 Fe1 N2 C10 104.1(2) .
N4 Fe1 N2 C10 43.8(14) .
N3 Fe1 N2 C10 -4.1(2) .
C10 C11 C12 C13 0.2(5) .
C11 C12 C13 C14 -0.6(5) .
N2 Fe1 N3 C16 -24.3(3) .
N1 Fe1 N3 C16 57.8(7) .
N5 Fe1 N3 C16 79.9(3) .
N6 Fe1 N3 C16 -131.7(3) .
N4 Fe1 N3 C16 159.0(3) .
N2 Fe1 N3 C20 171.7(2) .
N1 Fe1 N3 C20 -106.3(6) .
N5 Fe1 N3 C20 -84.1(2) .
N6 Fe1 N3 C20 64.2(2) .
N4 Fe1 N3 C20 -5.1(2) .
N2 Fe1 N4 C28 92.5(13) .
N1 Fe1 N4 C28 -49.1(2) .
N5 Fe1 N4 C28 -135.5(2) .
N6 Fe1 N4 C28 31.3(2) .
N3 Fe1 N4 C28 141.2(2) .
N2 Fe1 N4 C21 -24.3(14) .
N1 Fe1 N4 C21 -165.91(19) .
N5 Fe1 N4 C21 107.6(2) .
N6 Fe1 N4 C21 -85.5(2) .
N3 Fe1 N4 C21 24.32(19) .
N2 Fe1 N4 C22 -145.1(12) .
N1 Fe1 N4 C22 73.3(2) .
N5 Fe1 N4 C22 -13.1(2) .
N6 Fe1 N4 C22 153.7(2) .
N3 Fe1 N4 C22 -96.4(2) .
N2 Fe1 N6 C29 163.9(2) .
N1 Fe1 N6 C29 88.6(2) .
N5 Fe1 N6 C29 5.4(3) .
N4 Fe1 N6 C29 -19.9(2) .
N3 Fe1 N6 C29 -89.7(2) .
N2 Fe1 N6 C33 -4.6(3) .
N1 Fe1 N6 C33 -80.0(3) .
N5 Fe1 N6 C33 -163.2(2) .
N4 Fe1 N6 C33 171.5(3) .
N3 Fe1 N6 C33 101.7(3) .
N2 Fe1 N5 C23 172.8(2) .
N1 Fe1 N5 C23 -110.8(2) .
N6 Fe1 N5 C23 -28.9(4) .
N4 Fe1 N5 C23 -3.9(2) .
N3 Fe1 N5 C23 73.0(2) .
N2 Fe1 N5 C27 7.9(3) .
N1 Fe1 N5 C27 84.3(3) .
N6 Fe1 N5 C27 166.2(2) .
N4 Fe1 N5 C27 -168.8(3) .
N3 Fe1 N5 C27 -91.9(3) .
C2 N1 C4 C5 115.1(3) .
Fe1 N1 C4 C5 -74.0(3) .
C2 N1 C4 C9 -70.1(4) .
Fe1 N1 C4 C9 100.8(3) .
C12 C11 C10 C15 1.1(4) .
C12 C11 C10 N2 -173.8(3) .
C3 N2 C10 C11 -58.8(4) .
Fe1 N2 C10 C11 110.0(3) .
C3 N2 C10 C15 126.3(3) .
Fe1 N2 C10 C15 -64.9(3) .
C16 N3 C20 C19 0.9(5) .
Fe1 N3 C20 C19 166.6(3) .
C16 N3 C20 C21 178.2(3) .
Fe1 N3 C20 C21 -16.1(3) .
N3 C20 C19 C18 0.5(5) .
C21 C20 C19 C18 -176.6(3) .
C20 C19 C18 C17 -1.0(5) .
C19 C18 C17 C16 0.1(5) .
C20 N3 C16 C17 -1.9(5) .
Fe1 N3 C16 C17 -165.5(3) .
C18 C17 C16 N3 1.4(5) .
C28 N4 C21 C20 -156.4(3) .
C22 N4 C21 C20 78.7(3) .
Fe1 N4 C21 C20 -40.6(3) .
N3 C20 C21 N4 39.5(4) .
C19 C20 C21 N4 -143.1(3) .
C21 N4 C28 C29 77.5(3) .
C22 N4 C28 C29 -158.6(3) .
Fe1 N4 C28 C29 -38.7(3) .
C33 N6 C29 C30 -3.6(5) .
Fe1 N6 C29 C30 -172.9(2) .
C33 N6 C29 C28 173.3(3) .
Fe1 N6 C29 C28 4.0(4) .
N4 C28 C29 N6 25.1(4) .
N4 C28 C29 C30 -158.0(3) .
C29 N6 C33 C32 1.2(5) .
Fe1 N6 C33 C32 169.7(3) .
N6 C33 C32 C31 1.0(5) .
C33 C32 C31 C30 -0.9(5) .
C32 C31 C30 C29 -1.4(5) .
N6 C29 C30 C31 3.7(5) .
C28 C29 C30 C31 -173.1(3) .
C28 N4 C22 C23 145.7(3) .
C21 N4 C22 C23 -91.8(3) .
Fe1 N4 C22 C23 26.8(3) .
C27 N5 C23 C24 2.1(5) .
Fe1 N5 C23 C24 -163.2(3) .
C27 N5 C23 C22 -173.8(3) .
Fe1 N5 C23 C22 20.9(4) .
N4 C22 C23 N5 -32.6(4) .
N4 C22 C23 C24 151.5(3) .
N5 C23 C24 C25 -0.8(5) .
C22 C23 C24 C25 174.8(4) .
C23 C24 C25 C26 -1.8(6) .
C24 C25 C26 C27 3.1(6) .
C23 N5 C27 C26 -0.7(5) .
Fe1 N5 C27 C26 163.9(3) .
C25 C26 C27 N5 -1.9(6) .
C5 C4 C9 C8 2.5(5) .
N1 C4 C9 C8 -172.5(3) .
C4 C9 C8 C7 0.2(5) .
C9 C8 C7 C6 -2.0(6) .
C9 C4 C5 C6 -3.4(5) .
N1 C4 C5 C6 171.6(3) .
C4 N1 C2 C1 -7.1(4) .
Fe1 N1 C2 C1 -178.7(2) .
C4 N1 C2 C3 175.1(3) .
Fe1 N1 C2 C3 3.4(3) .
C10 N2 C3 C1 -4.8(4) 2_655
Fe1 N2 C3 C1 -174.4(2) 2_655
C10 N2 C3 C2 177.8(2) .
Fe1 N2 C3 C2 8.2(3) .
N1 C2 C3 N2 -7.6(4) .
C1 C2 C3 N2 174.4(3) .
N1 C2 C3 C1 174.7(3) 2_655
C1 C2 C3 C1 -3.2(4) 2_655
C12 C13 C14 C15 -0.2(5) .
C13 C14 C15 C10 1.4(5) .
C11 C10 C15 C14 -1.9(5) .
N2 C10 C15 C14 173.1(3) .
N1 C2 C1 C3 -174.4(3) 2_655
C3 C2 C1 C3 3.3(5) 2_655
O2 S1 C36 F2 178.1(3) .
O3 S1 C36 F2 -61.0(3) .
O1 S1 C36 F2 58.5(3) .
O2 S1 C36 F1 57.7(3) .
O3 S1 C36 F1 178.6(3) .
O1 S1 C36 F1 -61.9(4) .
O2 S1 C36 F3 -62.3(3) .
O3 S1 C36 F3 58.6(3) .
O1 S1 C36 F3 178.1(3) .
C8 C7 C6 C5 1.1(6) .
C4 C5 C6 C7 1.6(5) .
