#------------------------------------------------------------------------------
#$Date: 2017-02-04 16:06:38 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191685 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/12/7041264.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_7041264
loop_
_publ_author_name
'Ide, Yuki'
'Murai, Nami'
'Ishimae, Hiroki'
'Suzuki, Masaaki'
'Mori, Shigeki'
'Takahashi, Masashi'
'Nakamura, Mikio'
'Yoshino, Katsumi'
'Ikeue, Takahisa'
_publ_section_title
;
 Spin-crossover between high-spin (S = 5/2) and low-spin (S = 1/2) states
 in six-coordinate iron(iii) porphyrin complexes having two pyridine-N
 oxide derivatives.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              242
_journal_page_last               249
_journal_paper_doi               10.1039/c6dt03859j
_journal_volume                  46
_journal_year                    2016
_chemical_formula_moiety         'C68 H66 Fe N6 O2, B F4'
_chemical_formula_sum            'C68 H66 B F4 Fe N6 O2'
_chemical_formula_weight         1141.92
_chemical_name_systematic        FeTMP4MePYNO2BF4
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-23 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.161(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.480(6)
_cell_length_b                   14.606(3)
_cell_length_c                   17.569(4)
_cell_measurement_reflns_used    6633
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.14
_cell_measurement_theta_min      2.29
_cell_volume                     5966(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_publication_material  'CrystalStructure 4.1.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50370
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.289
_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7218
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0581P)²+13.6537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.1986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6683
_reflns_number_total             7218
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03859j3.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7041264--7041268.cif.'
_cod_database_code               7041264
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.2500 0.2500 0.5000 0.02578(17) Uani 1 2 d S . P . .
O1 O 0.29326(9) 0.13551(16) 0.50036(15) 0.0358(5) Uani 1 1 d . . . . .
N1 N 0.28688(11) 0.32648(18) 0.43890(16) 0.0271(5) Uani 1 1 d . . . . .
N2 N 0.31261(11) 0.29128(18) 0.61011(16) 0.0285(6) Uani 1 1 d . . . . .
N3 N 0.34703(11) 0.13765(18) 0.50381(17) 0.0298(6) Uani 1 1 d . . . . .
C1 C 0.26685(13) 0.3366(2) 0.35369(19) 0.0291(7) Uani 1 1 d . . . . .
C2 C 0.30177(14) 0.4027(2) 0.3347(2) 0.0346(7) Uani 1 1 d . . . . .
H2 H 0.2976 0.4212 0.2806 0.042 Uiso 1 1 calc R U . . .
C3 C 0.34158(14) 0.4334(2) 0.4082(2) 0.0335(7) Uani 1 1 d . . . . .
H3 H 0.3703 0.4781 0.4154 0.040 Uiso 1 1 calc R U . . .
C4 C 0.33256(12) 0.3860(2) 0.4738(2) 0.0285(7) Uani 1 1 d . . . . .
C5 C 0.36562(13) 0.3991(2) 0.5588(2) 0.0285(6) Uani 1 1 d . . . . .
C6 C 0.35638(13) 0.3521(2) 0.6218(2) 0.0295(7) Uani 1 1 d . . . . .
C7 C 0.39078(14) 0.3637(2) 0.7097(2) 0.0345(7) Uani 1 1 d . . . . .
H7 H 0.4237 0.4017 0.7343 0.041 Uiso 1 1 calc R U . . .
C8 C 0.36745(14) 0.3103(2) 0.7505(2) 0.0364(8) Uani 1 1 d . . . . .
H8 H 0.3810 0.3037 0.8092 0.044 Uiso 1 1 calc R U . . .
C9 C 0.31827(13) 0.2652(2) 0.68862(19) 0.0296(7) Uani 1 1 d . . . . .
C10 C 0.28135(13) 0.2067(2) 0.70626(19) 0.0290(7) Uani 1 1 d . . . . .
C11 C 0.41172(13) 0.4709(2) 0.58500(19) 0.0294(7) Uani 1 1 d . . . . .
C12 C 0.39875(15) 0.5599(2) 0.6027(2) 0.0366(8) Uani 1 1 d . . . . .
C13 C 0.44203(17) 0.6260(2) 0.6276(2) 0.0399(8) Uani 1 1 d . . . . .
H13 H 0.4332 0.6865 0.6385 0.048 Uiso 1 1 calc R U . . .
C14 C 0.49782(16) 0.6059(2) 0.6369(2) 0.0383(8) Uani 1 1 d . . . . .
C15 C 0.50926(15) 0.5181(2) 0.6183(2) 0.0350(7) Uani 1 1 d . . . . .
H15 H 0.5470 0.5038 0.6235 0.042 Uiso 1 1 calc R U . . .
C16 C 0.46748(13) 0.4501(2) 0.59216(19) 0.0291(7) Uani 1 1 d . . . . .
C17 C 0.33900(17) 0.5829(3) 0.5958(3) 0.0519(10) Uani 1 1 d . . . . .
H17A H 0.3107 0.5689 0.5393 0.062 Uiso 1 1 calc R U . . .
H17B H 0.3371 0.6482 0.6073 0.062 Uiso 1 1 calc R U . . .
H17C H 0.3306 0.5465 0.6363 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5448(2) 0.6771(3) 0.6661(3) 0.0531(11) Uani 1 1 d . . . . .
H18A H 0.5295 0.7346 0.6774 0.064 Uiso 1 1 calc R U . . .
H18B H 0.5590 0.6871 0.6227 0.064 Uiso 1 1 calc R U . . .
H18C H 0.5765 0.6558 0.7172 0.064 Uiso 1 1 calc R U . . .
C19 C 0.48249(14) 0.3553(2) 0.5745(2) 0.0371(8) Uani 1 1 d . . . . .
H19A H 0.4518 0.3321 0.5233 0.044 Uiso 1 1 calc R U . . .
H19B H 0.4868 0.3148 0.6211 0.044 Uiso 1 1 calc R U . . .
H19C H 0.5187 0.3571 0.5674 0.044 Uiso 1 1 calc R U . . .
C20 C 0.29539(13) 0.1865(2) 0.79609(19) 0.0288(7) Uani 1 1 d . . . . .
C21 C 0.27801(15) 0.2461(2) 0.8438(2) 0.0354(7) Uani 1 1 d . . . . .
C22 C 0.29210(16) 0.2244(3) 0.9272(2) 0.0398(8) Uani 1 1 d . . . . .
H22 H 0.2804 0.2648 0.9597 0.048 Uiso 1 1 calc R U . . .
C23 C 0.32265(14) 0.1457(2) 0.9645(2) 0.0337(7) Uani 1 1 d . . . . .
C24 C 0.34046(14) 0.0894(2) 0.9164(2) 0.0323(7) Uani 1 1 d . . . . .
H24 H 0.3621 0.0361 0.9411 0.039 Uiso 1 1 calc R U . . .
C25 C 0.32773(14) 0.1082(2) 0.8330(2) 0.0307(7) Uani 1 1 d . . . . .
C26 C 0.2438(2) 0.3315(3) 0.8063(3) 0.0531(11) Uani 1 1 d . . . . .
H26A H 0.2604 0.3624 0.7718 0.064 Uiso 1 1 calc R U . . .
H26B H 0.2450 0.3726 0.8510 0.064 Uiso 1 1 calc R U . . .
H26C H 0.2038 0.3148 0.7717 0.064 Uiso 1 1 calc R U . . .
C27 C 0.33674(17) 0.1223(3) 1.0541(2) 0.0452(9) Uani 1 1 d . . . . .
H27A H 0.3139 0.0693 1.0565 0.054 Uiso 1 1 calc R U . . .
H27B H 0.3278 0.1747 1.0816 0.054 Uiso 1 1 calc R U . . .
H27C H 0.3778 0.1077 1.0827 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3498(2) 0.0466(3) 0.7835(2) 0.0506(10) Uani 1 1 d . . . . .
H28A H 0.3175 0.0260 0.7328 0.061 Uiso 1 1 calc R U . . .
H28B H 0.3690 -0.0066 0.8174 0.061 Uiso 1 1 calc R U . . .
H28C H 0.3773 0.0805 0.7682 0.061 Uiso 1 1 calc R U . . .
C29 C 0.35488(15) 0.1518(2) 0.4337(2) 0.0352(7) Uani 1 1 d . . . . .
H29 H 0.3229 0.1649 0.3829 0.042 Uiso 1 1 calc R U . . .
C30 C 0.40918(18) 0.1474(2) 0.4357(3) 0.0485(10) Uani 1 1 d . . . . .
H30 H 0.4145 0.1573 0.3859 0.058 Uiso 1 1 calc R U . . .
C31 C 0.45643(17) 0.1286(3) 0.5095(4) 0.0581(13) Uani 1 1 d . . . . .
C32 C 0.44596(17) 0.1146(3) 0.5799(3) 0.0545(12) Uani 1 1 d . . . . .
H32 H 0.4772 0.1013 0.6315 0.065 Uiso 1 1 calc R U . . .
C33 C 0.39140(16) 0.1194(2) 0.5766(2) 0.0399(8) Uani 1 1 d . . . . .
H33 H 0.3850 0.1099 0.6256 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5163(2) 0.1246(3) 0.5123(5) 0.105(3) Uani 1 1 d . . . . .
H34A H 0.5401 0.0837 0.5575 0.126 Uiso 1 1 calc R U . . .
H34B H 0.5332 0.1861 0.5223 0.126 Uiso 1 1 calc R U . . .
H34C H 0.5146 0.1013 0.4590 0.126 Uiso 1 1 calc R U . . .
F1 F 0.5385(5) 0.0118(7) 0.7603(5) 0.100(4) Uani 0.5 1 d D U P A -1
F2 F 0.4933(4) -0.0873(5) 0.6648(4) 0.081(2) Uani 0.5 1 d D U P A -1
F3 F 0.5273(5) -0.1295(7) 0.8012(6) 0.138(4) Uani 0.5 1 d D U P A -1
F4 F 0.4531(5) -0.0473(13) 0.7428(10) 0.202(9) Uani 0.5 1 d D U P A -1
B1 B 0.5050(7) -0.0628(6) 0.7441(9) 0.052(4) Uani 0.5 1 d D U P A -1
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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'
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
O1 Fe1 O1 180.00(15) . 7_556
O1 Fe1 N1 95.05(10) . .
O1 Fe1 N1 84.95(10) 7_556 .
O1 Fe1 N1 84.95(10) . 7_556
O1 Fe1 N1 95.05(10) 7_556 7_556
N1 Fe1 N1 180.0 . 7_556
O1 Fe1 N2 91.61(10) . .
O1 Fe1 N2 88.39(10) 7_556 .
N1 Fe1 N2 89.27(10) . .
N1 Fe1 N2 90.73(10) 7_556 .
O1 Fe1 N2 88.39(10) . 7_556
O1 Fe1 N2 91.61(10) 7_556 7_556
N1 Fe1 N2 90.73(10) . 7_556
N1 Fe1 N2 89.27(10) 7_556 7_556
N2 Fe1 N2 180.0 . 7_556
N3 O1 Fe1 121.98(18) . .
C1 N1 C4 106.6(2) . .
C1 N1 Fe1 126.1(2) . .
C4 N1 Fe1 127.0(2) . .
C6 N2 C9 106.4(3) . .
C6 N2 Fe1 127.4(2) . .
C9 N2 Fe1 126.1(2) . .
C29 N3 C33 121.4(3) . .
C29 N3 O1 119.6(3) . .
C33 N3 O1 118.9(3) . .
N1 C1 C10 126.2(3) . 7_556
N1 C1 C2 109.5(3) . .
C10 C1 C2 124.3(3) 7_556 .
C3 C2 C1 107.1(3) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
C2 C3 C4 107.6(3) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
N1 C4 C5 126.3(3) . .
N1 C4 C3 109.2(3) . .
C5 C4 C3 124.4(3) . .
C4 C5 C6 123.7(3) . .
C4 C5 C11 118.6(3) . .
C6 C5 C11 117.6(3) . .
N2 C6 C5 125.9(3) . .
N2 C6 C7 109.7(3) . .
C5 C6 C7 124.3(3) . .
C8 C7 C6 107.1(3) . .
C8 C7 H7 126.4 . .
C6 C7 H7 126.4 . .
C7 C8 C9 107.5(3) . .
C7 C8 H8 126.3 . .
C9 C8 H8 126.3 . .
N2 C9 C10 125.9(3) . .
N2 C9 C8 109.3(3) . .
C10 C9 C8 124.8(3) . .
C9 C10 C1 125.0(3) . 7_556
C9 C10 C20 117.5(3) . .
C1 C10 C20 117.5(3) 7_556 .
C16 C11 C12 120.0(3) . .
C16 C11 C5 120.8(3) . .
C12 C11 C5 119.2(3) . .
C13 C12 C11 118.8(3) . .
C13 C12 C17 120.7(3) . .
C11 C12 C17 120.4(3) . .
C14 C13 C12 121.8(3) . .
C14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
C15 C14 C13 118.1(3) . .
C15 C14 C18 120.3(4) . .
C13 C14 C18 121.6(3) . .
C14 C15 C16 122.2(3) . .
C14 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C15 C16 C11 119.0(3) . .
C15 C16 C19 120.1(3) . .
C11 C16 C19 120.9(3) . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C25 120.0(3) . .
C21 C20 C10 120.7(3) . .
C25 C20 C10 119.3(3) . .
C22 C21 C20 118.6(3) . .
C22 C21 C26 120.0(3) . .
C20 C21 C26 121.3(3) . .
C23 C22 C21 122.4(3) . .
C23 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C24 C23 C22 117.7(3) . .
C24 C23 C27 120.5(3) . .
C22 C23 C27 121.9(3) . .
C23 C24 C25 122.2(3) . .
C23 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C24 C25 C20 119.1(3) . .
C24 C25 C28 120.5(3) . .
C20 C25 C28 120.4(3) . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N3 C29 C30 119.8(4) . .
N3 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C29 C30 C31 120.8(4) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C32 C31 C30 117.0(4) . .
C32 C31 C34 121.9(5) . .
C30 C31 C34 121.1(5) . .
C33 C32 C31 121.3(4) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
N3 C33 C32 119.6(4) . .
N3 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
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 . .
F4 B1 F1 114.0(12) . .
F4 B1 F3 104.5(14) . .
F1 B1 F3 113.0(12) . .
F4 B1 F2 103.3(12) . .
F1 B1 F2 106.7(10) . .
F3 B1 F2 115.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.002(2) .
Fe1 O1 2.002(2) 7_556
Fe1 N1 2.027(3) .
Fe1 N1 2.027(3) 7_556
Fe1 N2 2.031(3) .
Fe1 N2 2.031(3) 7_556
O1 N3 1.347(3) .
N1 C1 1.378(4) .
N1 C4 1.379(4) .
N2 C6 1.374(4) .
N2 C9 1.381(4) .
N3 C29 1.342(4) .
N3 C33 1.342(4) .
C1 C10 1.400(4) 7_556
C1 C2 1.442(4) .
C2 C3 1.352(5) .
C2 H2 0.9500 .
C3 C4 1.441(4) .
C3 H3 0.9500 .
C4 C5 1.396(4) .
C5 C6 1.401(4) .
C5 C11 1.499(4) .
C6 C7 1.439(4) .
C7 C8 1.351(5) .
C7 H7 0.9500 .
C8 C9 1.439(4) .
C8 H8 0.9500 .
C9 C10 1.396(4) .
C10 C1 1.400(4) 7_556
C10 C20 1.498(4) .
C11 C16 1.407(4) .
C11 C12 1.407(5) .
C12 C13 1.395(5) .
C12 C17 1.515(5) .
C13 C14 1.394(5) .
C13 H13 0.9500 .
C14 C15 1.384(5) .
C14 C18 1.509(5) .
C15 C16 1.390(4) .
C15 H15 0.9500 .
C16 C19 1.502(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.400(5) .
C20 C25 1.404(4) .
C21 C22 1.395(5) .
C21 C26 1.509(5) .
C22 C23 1.393(5) .
C22 H22 0.9500 .
C23 C24 1.382(5) .
C23 C27 1.504(5) .
C24 C25 1.393(4) .
C24 H24 0.9500 .
C25 C28 1.510(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.372(5) .
C29 H29 0.9500 .
C30 C31 1.389(6) .
C30 H30 0.9500 .
C31 C32 1.382(7) .
C31 C34 1.507(6) .
C32 C33 1.369(5) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
F1 B1 1.340(10) .
F2 B1 1.348(12) .
F3 B1 1.347(11) .
F4 B1 1.333(13) .
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
Fe1 O1 N3 C29 -81.9(3) . .
Fe1 O1 N3 C33 102.5(3) . .
C4 N1 C1 C10 -176.0(3) . 7_556
Fe1 N1 C1 C10 -2.5(5) . 7_556
C4 N1 C1 C2 1.3(3) . .
Fe1 N1 C1 C2 174.8(2) . .
N1 C1 C2 C3 -1.4(4) . .
C10 C1 C2 C3 176.0(3) 7_556 .
C1 C2 C3 C4 0.9(4) . .
C1 N1 C4 C5 179.5(3) . .
Fe1 N1 C4 C5 6.0(5) . .
C1 N1 C4 C3 -0.8(3) . .
Fe1 N1 C4 C3 -174.2(2) . .
C2 C3 C4 N1 -0.1(4) . .
C2 C3 C4 C5 179.7(3) . .
N1 C4 C5 C6 -0.1(5) . .
C3 C4 C5 C6 -179.8(3) . .
N1 C4 C5 C11 -176.7(3) . .
C3 C4 C5 C11 3.6(5) . .
C9 N2 C6 C5 -177.1(3) . .
Fe1 N2 C6 C5 1.1(5) . .
C9 N2 C6 C7 0.7(4) . .
Fe1 N2 C6 C7 178.9(2) . .
C4 C5 C6 N2 -3.7(5) . .
C11 C5 C6 N2 172.9(3) . .
C4 C5 C6 C7 178.8(3) . .
C11 C5 C6 C7 -4.6(5) . .
N2 C6 C7 C8 -0.4(4) . .
C5 C6 C7 C8 177.5(3) . .
C6 C7 C8 C9 -0.1(4) . .
C6 N2 C9 C10 177.2(3) . .
Fe1 N2 C9 C10 -1.1(5) . .
C6 N2 C9 C8 -0.8(4) . .
Fe1 N2 C9 C8 -179.1(2) . .
C7 C8 C9 N2 0.6(4) . .
C7 C8 C9 C10 -177.4(3) . .
N2 C9 C10 C1 1.6(6) . 7_556
C8 C9 C10 C1 179.3(3) . 7_556
N2 C9 C10 C20 179.6(3) . .
C8 C9 C10 C20 -2.7(5) . .
C4 C5 C11 C16 -87.4(4) . .
C6 C5 C11 C16 95.7(4) . .
C4 C5 C11 C12 92.7(4) . .
C6 C5 C11 C12 -84.1(4) . .
C16 C11 C12 C13 -0.3(5) . .
C5 C11 C12 C13 179.5(3) . .
C16 C11 C12 C17 -179.6(3) . .
C5 C11 C12 C17 0.3(5) . .
C11 C12 C13 C14 -1.2(5) . .
C17 C12 C13 C14 178.0(4) . .
C12 C13 C14 C15 1.9(5) . .
C12 C13 C14 C18 -178.3(3) . .
C13 C14 C15 C16 -1.0(5) . .
C18 C14 C15 C16 179.2(3) . .
C14 C15 C16 C11 -0.5(5) . .
C14 C15 C16 C19 -178.7(3) . .
C12 C11 C16 C15 1.2(5) . .
C5 C11 C16 C15 -178.7(3) . .
C12 C11 C16 C19 179.4(3) . .
C5 C11 C16 C19 -0.5(5) . .
C9 C10 C20 C21 84.3(4) . .
C1 C10 C20 C21 -97.6(4) 7_556 .
C9 C10 C20 C25 -93.9(4) . .
C1 C10 C20 C25 84.2(4) 7_556 .
C25 C20 C21 C22 -1.8(5) . .
C10 C20 C21 C22 -180.0(3) . .
C25 C20 C21 C26 179.3(3) . .
C10 C20 C21 C26 1.1(5) . .
C20 C21 C22 C23 -0.1(6) . .
C26 C21 C22 C23 178.8(4) . .
C21 C22 C23 C24 1.7(5) . .
C21 C22 C23 C27 -179.0(4) . .
C22 C23 C24 C25 -1.4(5) . .
C27 C23 C24 C25 179.3(3) . .
C23 C24 C25 C20 -0.5(5) . .
C23 C24 C25 C28 177.8(3) . .
C21 C20 C25 C24 2.1(5) . .
C10 C20 C25 C24 -179.7(3) . .
C21 C20 C25 C28 -176.2(3) . .
C10 C20 C25 C28 2.0(5) . .
C33 N3 C29 C30 0.3(5) . .
O1 N3 C29 C30 -175.2(3) . .
N3 C29 C30 C31 -0.2(5) . .
C29 C30 C31 C32 0.2(5) . .
C29 C30 C31 C34 -179.4(4) . .
C30 C31 C32 C33 -0.2(6) . .
C34 C31 C32 C33 179.3(4) . .
C29 N3 C33 C32 -0.3(5) . .
O1 N3 C33 C32 175.2(3) . .
C31 C32 C33 N3 0.3(6) . .
