#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:06:38 +0100 (Sat 04 de Feb de 2017) $
#$Revision: 191685 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/12/7041265.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_7041265
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        FeTMP4MePYNO2BF4300K
_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
_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                 112.617(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.363(5)
_cell_length_b                   14.931(3)
_cell_length_c                   17.644(4)
_cell_measurement_reflns_used    6609
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      31.15
_cell_measurement_theta_min      1.74
_cell_volume                     6168(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      300(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 1.000
_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  0.0508
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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            52033
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.618
_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7452
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0690
_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)+(0.1041P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5678
_reflns_number_total             7452
_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               7041265
_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   0.928
_shelx_estimated_absorpt_t_max   0.976
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 0.04547(17) Uani 1 2 d S . P . .
O1 O 0.20475(7) 0.36222(12) 0.50412(12) 0.0682(5) Uani 1 1 d . . . . .
N1 N 0.28715(7) 0.32864(12) 0.43926(11) 0.0481(4) Uani 1 1 d . . . . .
N2 N 0.31205(7) 0.28892(13) 0.60929(11) 0.0494(4) Uani 1 1 d . . . . .
N3 N 0.15086(8) 0.36042(13) 0.49910(12) 0.0531(5) Uani 1 1 d . . . . .
C1 C 0.26741(9) 0.34008(16) 0.35579(13) 0.0505(5) Uani 1 1 d . . . . .
C2 C 0.30243(11) 0.40537(19) 0.33785(15) 0.0649(7) Uani 1 1 d . . . . .
H2 H 0.2987 0.4245 0.2859 0.078 Uiso 1 1 calc R U . . .
C3 C 0.34158(10) 0.43385(19) 0.40940(15) 0.0633(7) Uani 1 1 d . . . . .
H3 H 0.3696 0.4768 0.4161 0.076 Uiso 1 1 calc R U . . .
C4 C 0.33245(9) 0.38574(16) 0.47408(14) 0.0509(5) Uani 1 1 d . . . . .
C5 C 0.36436(9) 0.39686(16) 0.55784(14) 0.0521(5) Uani 1 1 d . . . . .
C6 C 0.35501(9) 0.34969(16) 0.62042(14) 0.0521(5) Uani 1 1 d . . . . .
C7 C 0.38824(11) 0.35917(18) 0.70631(15) 0.0665(7) Uani 1 1 d . . . . .
H7 H 0.4198 0.3962 0.7302 0.080 Uiso 1 1 calc R U . . .
C8 C 0.36545(11) 0.30467(19) 0.74622(15) 0.0670(7) Uani 1 1 d . . . . .
H8 H 0.3787 0.2965 0.8027 0.080 Uiso 1 1 calc R U . . .
C9 C 0.31680(10) 0.26120(15) 0.68551(14) 0.0510(5) Uani 1 1 d . . . . .
C10 C 0.28043(9) 0.20161(16) 0.70300(13) 0.0511(5) Uani 1 1 d . . . . .
C11 C 0.40987(10) 0.46693(16) 0.58368(14) 0.0535(5) Uani 1 1 d . . . . .
C12 C 0.39642(12) 0.55413(18) 0.59950(18) 0.0695(7) Uani 1 1 d . . . . .
C13 C 0.43956(15) 0.61880(19) 0.62450(19) 0.0798(8) Uani 1 1 d . . . . .
H13 H 0.4305 0.6770 0.6341 0.096 Uiso 1 1 calc R U . . .
C14 C 0.49513(14) 0.5990(2) 0.63540(18) 0.0751(8) Uani 1 1 d . . . . .
C15 C 0.50703(11) 0.51314(19) 0.61957(16) 0.0671(7) Uani 1 1 d . . . . .
H15 H 0.5443 0.4990 0.6265 0.081 Uiso 1 1 calc R U . . .
C16 C 0.46592(10) 0.44669(17) 0.59375(14) 0.0557(6) Uani 1 1 d . . . . .
C17 C 0.33621(15) 0.5786(3) 0.5907(3) 0.1110(13) Uani 1 1 d . . . . .
H17A H 0.3362 0.6376 0.6123 0.133 Uiso 1 1 calc R U . . .
H17B H 0.3230 0.5363 0.6204 0.133 Uiso 1 1 calc R U . . .
H17C H 0.3113 0.5774 0.5337 0.133 Uiso 1 1 calc R U . . .
C18 C 0.54121(17) 0.6694(3) 0.6647(2) 0.1104(13) Uani 1 1 d . . . . .
H18A H 0.5245 0.7259 0.6691 0.132 Uiso 1 1 calc R U . . .
H18B H 0.5594 0.6745 0.6262 0.132 Uiso 1 1 calc R U . . .
H18C H 0.5690 0.6526 0.7175 0.132 Uiso 1 1 calc R U . . .
C19 C 0.48205(12) 0.3544(2) 0.5776(2) 0.0819(9) Uani 1 1 d . . . . .
H19A H 0.4813 0.3146 0.6199 0.098 Uiso 1 1 calc R U . . .
H19B H 0.5198 0.3555 0.5771 0.098 Uiso 1 1 calc R U . . .
H19C H 0.4554 0.3340 0.5253 0.098 Uiso 1 1 calc R U . . .
C20 C 0.29395(10) 0.18009(16) 0.79117(14) 0.0520(5) Uani 1 1 d . . . . .
C21 C 0.27681(13) 0.23808(18) 0.84028(17) 0.0665(7) Uani 1 1 d . . . . .
C22 C 0.29036(14) 0.2163(2) 0.92155(17) 0.0744(8) Uani 1 1 d . . . . .
H22 H 0.2786 0.2544 0.9536 0.089 Uiso 1 1 calc R U . . .
C23 C 0.32064(11) 0.14017(18) 0.95736(15) 0.0621(6) Uani 1 1 d . . . . .
C24 C 0.33690(10) 0.08458(18) 0.90769(15) 0.0607(6) Uani 1 1 d . . . . .
H24 H 0.3569 0.0325 0.9302 0.073 Uiso 1 1 calc R U . . .
C25 C 0.32474(10) 0.10306(17) 0.82592(14) 0.0559(6) Uani 1 1 d . . . . .
C26 C 0.2432(2) 0.3224(3) 0.8051(2) 0.1142(14) Uani 1 1 d . . . . .
H26A H 0.2578 0.3499 0.7679 0.137 Uiso 1 1 calc R U . . .
H26B H 0.2469 0.3633 0.8488 0.137 Uiso 1 1 calc R U . . .
H26C H 0.2037 0.3075 0.7762 0.137 Uiso 1 1 calc R U . . .
C27 C 0.33480(16) 0.1179(3) 1.04633(17) 0.0939(10) Uani 1 1 d . . . . .
H27A H 0.3250 0.1677 1.0728 0.113 Uiso 1 1 calc R U . . .
H27B H 0.3749 0.1058 1.0729 0.113 Uiso 1 1 calc R U . . .
H27C H 0.3135 0.0661 1.0500 0.113 Uiso 1 1 calc R U . . .
C28 C 0.34558(15) 0.0416(2) 0.77573(18) 0.0886(9) Uani 1 1 d . . . . .
H28A H 0.3702 0.0741 0.7556 0.106 Uiso 1 1 calc R U . . .
H28B H 0.3135 0.0186 0.7302 0.106 Uiso 1 1 calc R U . . .
H28C H 0.3664 -0.0073 0.8094 0.106 Uiso 1 1 calc R U . . .
C29 C 0.14017(12) 0.34605(17) 0.56634(16) 0.0632(6) Uani 1 1 d . . . . .
H29 H 0.1700 0.3328 0.6157 0.076 Uiso 1 1 calc R U . . .
C30 C 0.08573(14) 0.35072(17) 0.5631(2) 0.0752(8) Uani 1 1 d . . . . .
H30 H 0.0788 0.3411 0.6106 0.090 Uiso 1 1 calc R U . . .
C31 C 0.04089(13) 0.3694(2) 0.4907(3) 0.0845(10) Uani 1 1 d . . . . .
C32 C 0.05314(13) 0.3836(2) 0.4226(2) 0.0891(10) Uani 1 1 d . . . . .
H32 H 0.0236 0.3964 0.3727 0.107 Uiso 1 1 calc R U . . .
C33 C 0.10850(13) 0.37940(19) 0.42680(17) 0.0711(7) Uani 1 1 d . . . . .
H33 H 0.1164 0.3895 0.3803 0.085 Uiso 1 1 calc R U . . .
C34 C -0.02008(15) 0.3736(3) 0.4858(4) 0.148(2) Uani 1 1 d . . . . .
H34A H -0.0441 0.4000 0.4345 0.177 Uiso 1 1 calc R U . . .
H34B H -0.0215 0.4094 0.5303 0.177 Uiso 1 1 calc R U . . .
H34C H -0.0333 0.3142 0.4896 0.177 Uiso 1 1 calc R U . . .
F1 F 0.4630(6) -0.1177(10) 0.7022(10) 0.290(7) Uani 0.5 1 d D U P A -1
F2 F 0.4689(3) 0.0114(5) 0.7379(4) 0.167(3) Uani 0.5 1 d D U P A -1
F3 F 0.5454(7) -0.0873(12) 0.7436(12) 0.294(6) Uani 0.5 1 d D U P A -1
F4 F 0.5036(6) -0.0868(6) 0.8287(5) 0.182(3) Uani 0.5 1 d D U P A -1
B1 B 0.4995(6) -0.0632(7) 0.7542(8) 0.145(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'
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'
Fe Fe 0.3463 0.8444 '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'
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
N1 Fe1 N1 180.0 . 7_556
N1 Fe1 O1 85.78(7) . .
N1 Fe1 O1 94.22(7) 7_556 .
N1 Fe1 O1 94.22(7) . 7_556
N1 Fe1 O1 85.78(7) 7_556 7_556
O1 Fe1 O1 180.0 . 7_556
N1 Fe1 N2 90.66(7) . 7_556
N1 Fe1 N2 89.34(7) 7_556 7_556
O1 Fe1 N2 91.56(8) . 7_556
O1 Fe1 N2 88.44(8) 7_556 7_556
N1 Fe1 N2 89.34(7) . .
N1 Fe1 N2 90.66(7) 7_556 .
O1 Fe1 N2 88.44(8) . .
O1 Fe1 N2 91.56(8) 7_556 .
N2 Fe1 N2 180.0 7_556 .
N3 O1 Fe1 123.67(14) . .
C4 N1 C1 107.49(17) . .
C4 N1 Fe1 126.64(15) . .
C1 N1 Fe1 125.59(14) . .
C9 N2 C6 107.14(18) . .
C9 N2 Fe1 125.80(15) . .
C6 N2 Fe1 127.02(15) . .
C29 N3 O1 119.9(2) . .
C29 N3 C33 121.1(2) . .
O1 N3 C33 118.9(2) . .
N1 C1 C10 126.4(2) . 7_556
N1 C1 C2 108.69(19) . .
C10 C1 C2 124.9(2) 7_556 .
C3 C2 C1 107.8(2) . .
C3 C2 H2 126.1 . .
C1 C2 H2 126.1 . .
C2 C3 C4 107.5(2) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
N1 C4 C5 126.4(2) . .
N1 C4 C3 108.50(19) . .
C5 C4 C3 125.1(2) . .
C4 C5 C6 124.6(2) . .
C4 C5 C11 118.2(2) . .
C6 C5 C11 117.1(2) . .
N2 C6 C5 125.7(2) . .
N2 C6 C7 109.2(2) . .
C5 C6 C7 125.1(2) . .
C8 C7 C6 107.4(2) . .
C8 C7 H7 126.3 . .
C6 C7 H7 126.3 . .
C7 C8 C9 107.5(2) . .
C7 C8 H8 126.2 . .
C9 C8 H8 126.2 . .
N2 C9 C10 126.4(2) . .
N2 C9 C8 108.7(2) . .
C10 C9 C8 124.9(2) . .
C9 C10 C1 125.1(2) . 7_556
C9 C10 C20 117.4(2) . .
C1 C10 C20 117.5(2) 7_556 .
C16 C11 C12 119.3(2) . .
C16 C11 C5 121.1(2) . .
C12 C11 C5 119.5(2) . .
C13 C12 C11 118.9(3) . .
C13 C12 C17 120.0(3) . .
C11 C12 C17 121.0(3) . .
C14 C13 C12 122.0(3) . .
C14 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C15 C14 C13 117.8(3) . .
C15 C14 C18 121.3(3) . .
C13 C14 C18 120.9(3) . .
C14 C15 C16 122.7(3) . .
C14 C15 H15 118.6 . .
C16 C15 H15 118.6 . .
C15 C16 C11 119.2(2) . .
C15 C16 C19 119.8(2) . .
C11 C16 C19 121.0(2) . .
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 . .
C25 C20 C21 119.4(2) . .
C25 C20 C10 120.1(2) . .
C21 C20 C10 120.5(2) . .
C22 C21 C20 118.9(2) . .
C22 C21 C26 120.0(3) . .
C20 C21 C26 121.2(2) . .
C21 C22 C23 122.9(3) . .
C21 C22 H22 118.6 . .
C23 C22 H22 118.6 . .
C24 C23 C22 117.0(2) . .
C24 C23 C27 121.3(3) . .
C22 C23 C27 121.7(3) . .
C23 C24 C25 122.8(2) . .
C23 C24 H24 118.6 . .
C25 C24 H24 118.6 . .
C24 C25 C20 119.1(2) . .
C24 C25 C28 120.3(2) . .
C20 C25 C28 120.6(2) . .
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 120.3(3) . .
N3 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C29 C30 C31 120.9(3) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C32 C31 C30 117.5(3) . .
C32 C31 C34 121.0(4) . .
C30 C31 C34 121.6(4) . .
C31 C32 C33 121.1(3) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
N3 C33 C32 119.1(3) . .
N3 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
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 . .
F3 B1 F1 99.2(12) . .
F3 B1 F2 133.2(13) . .
F1 B1 F2 100.0(12) . .
F3 B1 F4 109.7(11) . .
F1 B1 F4 107.1(10) . .
F2 B1 F4 104.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.0474(17) .
Fe1 N1 2.0474(17) 7_556
Fe1 O1 2.0480(17) .
Fe1 O1 2.0480(17) 7_556
Fe1 N2 2.0492(18) 7_556
Fe1 N2 2.0492(18) .
O1 N3 1.335(2) .
N1 C4 1.372(3) .
N1 C1 1.372(3) .
N2 C9 1.367(3) .
N2 C6 1.373(3) .
N3 C29 1.332(3) .
N3 C33 1.345(3) .
C1 C10 1.403(3) 7_556
C1 C2 1.434(3) .
C2 C3 1.340(3) .
C2 H2 0.9300 .
C3 C4 1.441(3) .
C3 H3 0.9300 .
C4 C5 1.395(3) .
C5 C6 1.405(3) .
C5 C11 1.493(3) .
C6 C7 1.430(3) .
C7 C8 1.344(4) .
C7 H7 0.9300 .
C8 C9 1.440(3) .
C8 H8 0.9300 .
C9 C10 1.399(3) .
C10 C1 1.403(3) 7_556
C10 C20 1.494(3) .
C11 C16 1.396(3) .
C11 C12 1.401(4) .
C12 C13 1.397(4) .
C12 C17 1.519(4) .
C13 C14 1.380(5) .
C13 H13 0.9300 .
C14 C15 1.370(4) .
C14 C18 1.508(4) .
C15 C16 1.384(3) .
C15 H15 0.9300 .
C16 C19 1.496(4) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C25 1.393(3) .
C20 C21 1.407(4) .
C21 C22 1.379(4) .
C21 C26 1.513(4) .
C22 C23 1.381(4) .
C22 H22 0.9300 .
C23 C24 1.380(4) .
C23 C27 1.507(3) .
C24 C25 1.382(3) .
C24 H24 0.9300 .
C25 C28 1.506(4) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.361(4) .
C29 H29 0.9300 .
C30 C31 1.373(5) .
C30 H30 0.9300 .
C31 C32 1.369(5) .
C31 C34 1.517(4) .
C32 C33 1.379(4) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
F1 B1 1.307(12) .
F2 B1 1.324(11) .
F3 B1 1.298(12) .
F4 B1 1.326(11) .
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 84.6(2) . .
Fe1 O1 N3 C33 -99.9(2) . .
C4 N1 C1 C10 -176.3(2) . 7_556
Fe1 N1 C1 C10 -2.0(3) . 7_556
C4 N1 C1 C2 1.2(3) . .
Fe1 N1 C1 C2 175.47(16) . .
N1 C1 C2 C3 -1.3(3) . .
C10 C1 C2 C3 176.2(2) 7_556 .
C1 C2 C3 C4 0.9(3) . .
C1 N1 C4 C5 178.7(2) . .
Fe1 N1 C4 C5 4.5(3) . .
C1 N1 C4 C3 -0.7(3) . .
Fe1 N1 C4 C3 -174.86(16) . .
C2 C3 C4 N1 -0.1(3) . .
C2 C3 C4 C5 -179.5(2) . .
N1 C4 C5 C6 0.6(4) . .
C3 C4 C5 C6 179.9(2) . .
N1 C4 C5 C11 -176.2(2) . .
C3 C4 C5 C11 3.1(4) . .
C9 N2 C6 C5 -177.7(2) . .
Fe1 N2 C6 C5 -0.1(3) . .
C9 N2 C6 C7 1.0(3) . .
Fe1 N2 C6 C7 178.60(17) . .
C4 C5 C6 N2 -3.0(4) . .
C11 C5 C6 N2 173.8(2) . .
C4 C5 C6 C7 178.6(2) . .
C11 C5 C6 C7 -4.7(4) . .
N2 C6 C7 C8 0.0(3) . .
C5 C6 C7 C8 178.7(3) . .
C6 C7 C8 C9 -0.9(3) . .
C6 N2 C9 C10 177.6(2) . .
Fe1 N2 C9 C10 -0.1(4) . .
C6 N2 C9 C8 -1.5(3) . .
Fe1 N2 C9 C8 -179.20(17) . .
C7 C8 C9 N2 1.6(3) . .
C7 C8 C9 C10 -177.6(3) . .
N2 C9 C10 C1 0.2(4) . 7_556
C8 C9 C10 C1 179.2(2) . 7_556
N2 C9 C10 C20 179.6(2) . .
C8 C9 C10 C20 -1.4(4) . .
C4 C5 C11 C16 -90.9(3) . .
C6 C5 C11 C16 92.0(3) . .
C4 C5 C11 C12 90.2(3) . .
C6 C5 C11 C12 -86.8(3) . .
C16 C11 C12 C13 0.4(4) . .
C5 C11 C12 C13 179.3(2) . .
C16 C11 C12 C17 -179.0(3) . .
C5 C11 C12 C17 -0.1(4) . .
C11 C12 C13 C14 -1.1(4) . .
C17 C12 C13 C14 178.3(3) . .
C12 C13 C14 C15 1.1(4) . .
C12 C13 C14 C18 -178.3(3) . .
C13 C14 C15 C16 -0.3(4) . .
C18 C14 C15 C16 179.0(3) . .
C14 C15 C16 C11 -0.4(4) . .
C14 C15 C16 C19 179.9(3) . .
C12 C11 C16 C15 0.3(4) . .
C5 C11 C16 C15 -178.6(2) . .
C12 C11 C16 C19 180.0(3) . .
C5 C11 C16 C19 1.1(4) . .
C9 C10 C20 C25 -96.4(3) . .
C1 C10 C20 C25 83.0(3) 7_556 .
C9 C10 C20 C21 82.3(3) . .
C1 C10 C20 C21 -98.3(3) 7_556 .
C25 C20 C21 C22 -0.9(4) . .
C10 C20 C21 C22 -179.6(3) . .
C25 C20 C21 C26 -179.9(3) . .
C10 C20 C21 C26 1.4(4) . .
C20 C21 C22 C23 0.7(5) . .
C26 C21 C22 C23 179.7(3) . .
C21 C22 C23 C24 -0.7(5) . .
C21 C22 C23 C27 -179.9(3) . .
C22 C23 C24 C25 0.9(4) . .
C27 C23 C24 C25 -179.8(3) . .
C23 C24 C25 C20 -1.1(4) . .
C23 C24 C25 C28 177.7(3) . .
C21 C20 C25 C24 1.1(4) . .
C10 C20 C25 C24 179.8(2) . .
C21 C20 C25 C28 -177.7(3) . .
C10 C20 C25 C28 1.0(4) . .
O1 N3 C29 C30 175.1(2) . .
C33 N3 C29 C30 -0.3(4) . .
N3 C29 C30 C31 0.6(4) . .
C29 C30 C31 C32 -0.5(4) . .
C29 C30 C31 C34 179.2(3) . .
C30 C31 C32 C33 0.0(5) . .
C34 C31 C32 C33 -179.7(3) . .
C29 N3 C33 C32 -0.2(4) . .
O1 N3 C33 C32 -175.6(2) . .
C31 C32 C33 N3 0.4(5) . .
