#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:05:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180247 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/33/7113309.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_7113309
loop_
_publ_author_name
'Tomoyuki Mochida'
'Yusuke Funasako'
'Kousuke Takazawa'
'Masashi Takahashi'
'Michio M. Matsushita'
'Tadashi Sugawara'
_publ_section_title
;
 Chemical control of the monovalent-divalent electron-transfer phase
 transition in biferrocenium-TCNQ salts
;
_journal_name_full               Chem.Commun.
_journal_page_first              5473
_journal_paper_doi               10.1039/C4CC01296H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C29 H35 Fe2, 3(C12 H3 F N4)'
_chemical_formula_sum            'C65 H44 F3 Fe2 N12'
_chemical_formula_weight         1161.82
_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                109.208(2)
_cell_angle_beta                 105.134(2)
_cell_angle_gamma                97.578(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6943(11)
_cell_length_b                   12.0631(16)
_cell_length_c                   14.3534(18)
_cell_measurement_reflns_used    5995
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.49
_cell_volume                     1332.5(3)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6379
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             597
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0384P)²+1.2167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                4444
_reflns_number_total             4620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01296h1.cif
_cod_data_source_block           iBunPeF1
_cod_database_code               7113309
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
C1 C 0.599(2) 0.8069(16) 0.5648(11) 0.045(3) Uani 0.50 1 d PU A 1
H1A H 0.6490 0.7768 0.6182 0.068 Uiso 0.50 1 calc PR A 1
H1B H 0.4976 0.7478 0.5152 0.068 Uiso 0.50 1 calc PR A 1
H1C H 0.5725 0.8838 0.5981 0.068 Uiso 0.50 1 calc PR A 1
C2 C 0.6643(8) 0.8750(6) 0.4206(5) 0.0412(13) Uani 0.50 1 d P A 1
H2A H 0.5695 0.8157 0.3643 0.062 Uiso 0.50 1 calc PR A 1
H2B H 0.7534 0.8896 0.3929 0.062 Uiso 0.50 1 calc PR A 1
H2C H 0.6330 0.9509 0.4498 0.062 Uiso 0.50 1 calc PR A 1
C3 C 0.8708(7) 0.9210(5) 0.5933(4) 0.0413(13) Uani 0.50 1 d P A 1
H3A H 0.9079 0.8909 0.6490 0.062 Uiso 0.50 1 calc PR A 1
H3B H 0.8395 0.9971 0.6215 0.062 Uiso 0.50 1 calc PR A 1
H3C H 0.9600 0.9348 0.5655 0.062 Uiso 0.50 1 calc PR A 1
C4 C 0.7216(9) 0.8268(7) 0.5052(5) 0.0210(14) Uani 0.50 1 d PU A 1
C5 C 0.8053(12) 0.7281(10) 0.4813(7) 0.0204(18) Uani 0.50 1 d PU A 1
H5A H 0.7279 0.6528 0.4690 0.024 Uiso 0.50 1 calc PR A 1
H5B H 0.8984 0.7440 0.5447 0.024 Uiso 0.50 1 calc PR A 1
F1A F 0.46339(17) 0.55797(13) -0.07009(11) 0.0186(5) Uani 0.815(4) 1 d P B 1
C34 C 0.7525(9) 0.9295(5) 0.4871(6) 0.0410(14) Uani 0.50 1 d P A 2
H34A H 0.8090 0.9270 0.4359 0.061 Uiso 0.50 1 calc PR A 2
H34B H 0.8322 0.9682 0.5577 0.061 Uiso 0.50 1 calc PR A 2
H34C H 0.6690 0.9760 0.4792 0.061 Uiso 0.50 1 calc PR A 2
C36 C 0.6699(9) 0.7999(7) 0.4692(6) 0.0265(16) Uani 0.50 1 d PU A 2
C37 C 0.7705(11) 0.7064(9) 0.4608(7) 0.016(2) Uani 0.50 1 d PU A 2
H37A H 0.8444 0.7221 0.5315 0.019 Uiso 0.50 1 calc PR A 2
H37B H 0.6953 0.6258 0.4353 0.019 Uiso 0.50 1 calc PR A 2
C35 C 0.5836(17) 0.8023(11) 0.5435(9) 0.025(2) Uani 0.50 1 d PU A 2
H35A H 0.5170 0.8621 0.5456 0.037 Uiso 0.50 1 calc PR A 2
H35B H 0.6633 0.8241 0.6129 0.037 Uiso 0.50 1 calc PR A 2
H35C H 0.5121 0.7222 0.5222 0.037 Uiso 0.50 1 calc PR A 2
F1B F 0.8923(8) 0.9798(7) 0.2220(6) 0.029(2) Uani 0.185(4) 1 d P B 2
C6 C 0.8717(2) 0.70266(19) 0.39060(16) 0.0164(4) Uani 1 1 d . . .
C7 C 0.8037(3) 0.6218(2) 0.28473(17) 0.0272(5) Uani 1 1 d . A .
H7 H 0.6921 0.5657 0.2519 0.033 Uiso 1 1 calc R . .
C8 C 0.9190(4) 0.6329(2) 0.23352(18) 0.0365(7) Uani 1 1 d U . .
H8 H 0.9026 0.5876 0.1581 0.044 Uiso 1 1 calc R A .
C9 C 1.0616(4) 0.7216(2) 0.3072(2) 0.0359(7) Uani 1 1 d . A .
H9 H 1.1628 0.7505 0.2928 0.043 Uiso 1 1 calc R . .
C10 C 1.0326(3) 0.7640(2) 0.40452(18) 0.0225(5) Uani 1 1 d . A .
H10 H 1.1105 0.8277 0.4708 0.027 Uiso 1 1 calc R . .
C11 C 1.0383(2) 0.48895(19) 0.45928(15) 0.0137(4) Uani 1 1 d . . .
C12 C 0.9676(3) 0.40390(19) 0.35444(15) 0.0171(4) Uani 1 1 d . A .
H12 H 0.8569 0.3466 0.3239 0.020 Uiso 1 1 calc R . .
C13 C 1.0818(3) 0.4131(2) 0.30152(16) 0.0214(5) Uani 1 1 d . . .
H13 H 1.0659 0.3634 0.2271 0.026 Uiso 1 1 calc R A .
C14 C 1.2237(3) 0.5043(2) 0.37251(18) 0.0232(5) Uani 1 1 d . A .
H14 H 1.3251 0.5294 0.3567 0.028 Uiso 1 1 calc R . .
C15 C 1.1976(3) 0.5529(2) 0.47034(16) 0.0188(4) Uani 1 1 d . A .
H15 H 1.2774 0.6171 0.5356 0.023 Uiso 1 1 calc R . .
C16 C 0.7011(3) 0.4818(2) -0.13782(16) 0.0185(4) Uani 1 1 d . . .
C17 C 0.9692(3) 0.6137(2) -0.04170(15) 0.0188(4) Uani 1 1 d . . .
C18 C 0.7972(2) 0.5943(2) -0.05761(15) 0.0165(4) Uani 1 1 d . . .
C19 C 0.7361(2) 0.68206(19) 0.00417(15) 0.0150(4) Uani 1 1 d . B .
C20 C 0.5685(2) 0.66341(19) 0.00036(15) 0.0150(4) Uani 1 1 d . . .
H20 H 0.4937 0.5908 -0.0503 0.018 Uiso 0.185(4) 1 calc PR B 2
C21 C 0.8422(2) 0.7952(2) 0.07950(15) 0.0166(4) Uani 1 1 d . . .
H21 H 0.9546 0.8125 0.0846 0.020 Uiso 1 1 calc R B .
C22 C 0.5105(2) 0.74357(19) 0.06497(15) 0.0149(4) Uani 1 1 d . B .
H22 H 0.3984 0.7254 0.0604 0.018 Uiso 1 1 calc R . .
C23 C 0.7863(2) 0.8779(2) 0.14352(15) 0.0163(4) Uani 1 1 d . B .
H23 H 0.8599 0.9523 0.1918 0.020 Uiso 0.815(4) 1 calc PR B 1
C24 C 0.6179(2) 0.85555(19) 0.13998(15) 0.0147(4) Uani 1 1 d . . .
C25 C 0.5598(2) 0.93965(19) 0.20663(15) 0.0164(4) Uani 1 1 d . B .
C26 C 0.3939(3) 0.9144(2) 0.20580(16) 0.0190(4) Uani 1 1 d . . .
C27 C 0.6612(3) 1.0543(2) 0.28058(16) 0.0189(4) Uani 1 1 d . . .
C28 C 0.2074(3) 0.14368(19) 0.12850(15) 0.0180(4) Uani 1 1 d . . .
C29 C 0.4707(2) 0.2823(2) 0.21134(16) 0.0176(4) Uani 1 1 d . . .
C30 C 0.3749(2) 0.16946(19) 0.13249(15) 0.0155(4) Uani 1 1 d . . .
C31 C 0.4374(2) 0.08508(19) 0.06757(15) 0.0142(4) Uani 1 1 d . . .
C32 C 0.6042(2) 0.10925(19) 0.06996(15) 0.0140(4) Uani 1 1 d . . .
H32 H 0.6756 0.1847 0.1178 0.017 Uiso 0.50 1 calc PR C 2
C33 C 0.6649(2) 0.02892(19) 0.00670(15) 0.0146(4) Uani 1 1 d . . .
H33 H 0.7771 0.0490 0.0120 0.018 Uiso 1 1 calc R . .
F2 F 0.7050(3) 0.2192(2) 0.13995(17) 0.0177(5) Uani 0.50 1 d P D 1
Fe1 Fe 1.01965(3) 0.58001(2) 0.35594(2) 0.01411(12) Uani 1 1 d . A .
N1 N 0.6315(2) 0.38999(18) -0.20500(15) 0.0256(4) Uani 1 1 d . . .
N2 N 1.1076(2) 0.62610(19) -0.02988(15) 0.0264(4) Uani 1 1 d . . .
N3 N 0.2608(2) 0.89487(19) 0.20624(15) 0.0263(4) Uani 1 1 d . B .
N4 N 0.7406(3) 1.14695(19) 0.34060(15) 0.0286(5) Uani 1 1 d . B .
N5 N 0.0738(2) 0.12860(19) 0.12808(16) 0.0280(4) Uani 1 1 d . . .
N6 N 0.5411(2) 0.37534(19) 0.27681(15) 0.0290(5) 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'
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
C4 C1 H1A 109.5 . .
C4 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C4 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 C2 H2A 109.5 . .
C4 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C4 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C4 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 C2 116.6(6) . .
C5 C4 C3 96.3(6) . .
C2 C4 C3 108.9(6) . .
C5 C4 C1 112.5(9) . .
C2 C4 C1 116.6(8) . .
C3 C4 C1 102.7(7) . .
C4 C5 C6 119.8(8) . .
C4 C5 H5A 107.4 . .
C6 C5 H5A 107.4 . .
C4 C5 H5B 107.4 . .
C6 C5 H5B 107.4 . .
H5A C5 H5B 106.9 . .
C36 C34 H34A 109.5 . .
C36 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C36 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C35 C36 C37 111.5(8) . .
C35 C36 C34 110.2(7) . .
C37 C36 C34 118.8(6) . .
C6 C37 C36 115.2(7) . .
C6 C37 H37A 108.5 . .
C36 C37 H37A 108.5 . .
C6 C37 H37B 108.5 . .
C36 C37 H37B 108.5 . .
H37A C37 H37B 107.5 . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C36 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C7 C6 C10 107.12(19) . .
C7 C6 C37 118.5(4) . .
C10 C6 C37 134.4(4) . .
C7 C6 C5 132.1(4) . .
C10 C6 C5 120.7(4) . .
C37 C6 C5 13.7(5) . .
C7 C6 Fe1 70.00(12) . .
C10 C6 Fe1 68.78(12) . .
C37 C6 Fe1 125.6(4) . .
C5 C6 Fe1 125.1(4) . .
C8 C7 C6 109.0(2) . .
C8 C7 Fe1 69.74(14) . .
C6 C7 Fe1 70.58(12) . .
C8 C7 H7 125.5 . .
C6 C7 H7 125.5 . .
Fe1 C7 H7 125.5 . .
C7 C8 C9 108.0(2) . .
C7 C8 Fe1 70.99(12) . .
C9 C8 Fe1 69.54(13) . .
C7 C8 H8 126.0 . .
C9 C8 H8 126.0 . .
Fe1 C8 H8 126.0 . .
C8 C9 C10 107.6(2) . .
C8 C9 Fe1 70.44(13) . .
C10 C9 Fe1 69.97(13) . .
C8 C9 H9 126.2 . .
C10 C9 H9 126.2 . .
Fe1 C9 H9 126.2 . .
C6 C10 C9 108.3(2) . .
C6 C10 Fe1 71.41(12) . .
C9 C10 Fe1 69.88(13) . .
C6 C10 H10 125.8 . .
C9 C10 H10 125.8 . .
Fe1 C10 H10 125.8 . .
C12 C11 C15 107.84(18) . .
C12 C11 C11 126.6(2) . 2_766
C15 C11 C11 125.5(2) . 2_766
C12 C11 Fe1 70.24(11) . .
C15 C11 Fe1 69.35(11) . .
C11 C11 Fe1 124.34(19) 2_766 .
C13 C12 C11 108.21(19) . .
C13 C12 Fe1 70.38(12) . .
C11 C12 Fe1 70.19(11) . .
C13 C12 H12 125.9 . .
C11 C12 H12 125.9 . .
Fe1 C12 H12 125.9 . .
C12 C13 C14 108.29(18) . .
C12 C13 Fe1 70.40(12) . .
C14 C13 Fe1 69.87(12) . .
C12 C13 H13 125.9 . .
C14 C13 H13 125.9 . .
Fe1 C13 H13 125.9 . .
C13 C14 C15 108.31(19) . .
C13 C14 Fe1 70.57(12) . .
C15 C14 Fe1 69.80(12) . .
C13 C14 H14 125.8 . .
C15 C14 H14 125.8 . .
Fe1 C14 H14 125.8 . .
C14 C15 C11 107.34(19) . .
C14 C15 Fe1 70.39(12) . .
C11 C15 Fe1 70.59(11) . .
C14 C15 H15 126.3 . .
C11 C15 H15 126.3 . .
Fe1 C15 H15 126.3 . .
N1 C16 C18 175.8(2) . .
N2 C17 C18 178.3(2) . .
C19 C18 C17 119.98(19) . .
C19 C18 C16 125.49(18) . .
C17 C18 C16 114.53(18) . .
C18 C19 C20 122.96(19) . .
C18 C19 C21 121.19(18) . .
C20 C19 C21 115.78(18) . .
C22 C20 F1A 118.52(18) . .
C22 C20 C19 123.58(19) . .
F1A C20 C19 117.88(18) . .
C22 C20 H20 118.2 . .
F1A C20 H20 1.7 . .
C19 C20 H20 118.2 . .
C23 C21 C19 121.71(18) . .
C23 C21 H21 119.1 . .
C19 C21 H21 119.1 . .
C20 C22 C24 119.94(18) . .
C20 C22 H22 120.0 . .
C24 C22 H22 120.0 . .
C21 C23 F1B 120.9(3) . .
C21 C23 C24 121.39(19) . .
F1B C23 C24 117.3(3) . .
C21 C23 H23 119.3 . .
F1B C23 H23 6.8 . .
C24 C23 H23 119.3 . .
C25 C24 C22 120.71(18) . .
C25 C24 C23 121.74(19) . .
C22 C24 C23 117.56(18) . .
C24 C25 C27 122.72(18) . .
C24 C25 C26 121.35(19) . .
C27 C25 C26 115.92(18) . .
N3 C26 C25 179.3(3) . .
N4 C27 C25 178.9(2) . .
N5 C28 C30 176.8(2) . .
N6 C29 C30 176.3(2) . .
C31 C30 C29 124.47(18) . .
C31 C30 C28 121.59(19) . .
C29 C30 C28 113.81(18) . .
C30 C31 C33 121.28(18) . 2_655
C30 C31 C32 122.49(19) . .
C33 C31 C32 116.22(18) 2_655 .
C33 C32 F2 119.78(19) . .
C33 C32 C31 122.83(19) . .
F2 C32 C31 117.38(19) . .
C33 C32 H32 118.6 . .
F2 C32 H32 1.2 . .
C31 C32 H32 118.6 . .
C32 C33 C31 120.95(18) . 2_655
C32 C33 H33 119.5 . .
C31 C33 H33 119.5 2_655 .
C10 Fe1 C9 40.15(10) . .
C10 Fe1 C8 67.03(10) . .
C9 Fe1 C8 40.02(12) . .
C10 Fe1 C15 107.60(9) . .
C9 Fe1 C15 122.87(11) . .
C8 Fe1 C15 159.15(11) . .
C10 Fe1 C14 124.52(9) . .
C9 Fe1 C14 109.89(10) . .
C8 Fe1 C14 125.23(9) . .
C15 Fe1 C14 39.81(8) . .
C10 Fe1 C7 66.46(9) . .
C9 Fe1 C7 66.52(11) . .
C8 Fe1 C7 39.27(11) . .
C15 Fe1 C7 159.13(9) . .
C14 Fe1 C7 160.04(9) . .
C10 Fe1 C11 122.13(9) . .
C9 Fe1 C11 157.78(11) . .
C8 Fe1 C11 160.09(11) . .
C15 Fe1 C11 40.06(8) . .
C14 Fe1 C11 66.54(8) . .
C7 Fe1 C11 124.49(9) . .
C10 Fe1 C12 157.45(9) . .
C9 Fe1 C12 161.32(10) . .
C8 Fe1 C12 125.78(10) . .
C15 Fe1 C12 66.93(8) . .
C14 Fe1 C12 66.30(9) . .
C7 Fe1 C12 110.35(9) . .
C11 Fe1 C12 39.57(8) . .
C10 Fe1 C13 160.93(9) . .
C9 Fe1 C13 126.13(9) . .
C8 Fe1 C13 111.31(9) . .
C15 Fe1 C13 66.75(9) . .
C14 Fe1 C13 39.56(9) . .
C7 Fe1 C13 125.27(9) . .
C11 Fe1 C13 66.21(8) . .
C12 Fe1 C13 39.22(8) . .
C10 Fe1 C6 39.81(8) . .
C9 Fe1 C6 67.01(9) . .
C8 Fe1 C6 66.54(9) . .
C15 Fe1 C6 123.20(8) . .
C14 Fe1 C6 159.39(9) . .
C7 Fe1 C6 39.42(8) . .
C11 Fe1 C6 108.11(8) . .
C12 Fe1 C6 123.27(8) . .
C13 Fe1 C6 158.68(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C4 1.573(17) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C4 1.512(9) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.544(8) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.469(12) .
C5 C6 1.516(11) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
F1A C20 1.356(2) .
C34 C36 1.539(10) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C36 C35 1.451(17) .
C36 C37 1.509(12) .
C37 C6 1.495(11) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
F1B C23 1.370(8) .
C6 C7 1.419(3) .
C6 C10 1.424(3) .
C6 Fe1 2.108(2) .
C7 C8 1.406(4) .
C7 Fe1 2.100(2) .
C7 H7 1.0000 .
C8 C9 1.422(4) .
C8 Fe1 2.084(2) .
C8 H8 1.0000 .
C9 C10 1.423(3) .
C9 Fe1 2.072(2) .
C9 H9 1.0000 .
C10 Fe1 2.073(2) .
C10 H10 1.0000 .
C11 C12 1.425(3) .
C11 C15 1.436(3) .
C11 C11 1.459(4) 2_766
C11 Fe1 2.1040(19) .
C12 C13 1.413(3) .
C12 Fe1 2.105(2) .
C12 H12 1.0000 .
C13 C14 1.421(3) .
C13 Fe1 2.105(2) .
C13 H13 1.0000 .
C14 C15 1.424(3) .
C14 Fe1 2.095(2) .
C14 H14 1.0000 .
C15 Fe1 2.088(2) .
C15 H15 1.0000 .
C16 N1 1.157(3) .
C16 C18 1.428(3) .
C17 N2 1.152(3) .
C17 C18 1.427(3) .
C18 C19 1.402(3) .
C19 C20 1.429(3) .
C19 C21 1.435(3) .
C20 C22 1.354(3) .
C20 H20 0.9500 .
C21 C23 1.355(3) .
C21 H21 0.9500 .
C22 C24 1.429(3) .
C22 H22 0.9500 .
C23 C24 1.438(3) .
C23 H23 0.9500 .
C24 C25 1.396(3) .
C25 C27 1.428(3) .
C25 C26 1.430(3) .
C26 N3 1.153(3) .
C27 N4 1.149(3) .
C28 N5 1.150(3) .
C28 C30 1.430(3) .
C29 N6 1.159(3) .
C29 C30 1.422(3) .
C30 C31 1.410(3) .
C31 C33 1.427(3) 2_655
C31 C32 1.430(3) .
C32 C33 1.360(3) .
C32 F2 1.376(3) .
C32 H32 0.9500 .
C33 C31 1.427(3) 2_655
C33 H33 0.9500 .
