#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/76/7107684.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_7107684
loop_
_publ_author_name
'Wei-Min Ching'
'Chen-Hsiung Hung'
_publ_section_title
;
 Interior Aliphatic C-H Bond Activation on Iron(II) N-Confused Porphyrin
 through Synergistic Nitric Oxide Binding and Iron Oxidation
;
_journal_name_full               Chem.Commun.
_journal_page_first              4989
_journal_paper_doi               10.1039/c2cc31053h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C46.5 H33 B Cl3 F4 Fe N5 O'
_chemical_formula_weight         926.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.319(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.1501(17)
_cell_length_b                   13.7918(6)
_cell_length_c                   19.1196(9)
_cell_measurement_reflns_used    6275
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.22
_cell_volume                     8081.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26554
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9509
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0454
_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)+(0.1000P)²+0.6866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                5606
_reflns_number_total             7214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31053h.txt
_cod_data_source_block           i11970mc_FeHCTPPCH2NO_BF4_cmpd5
_cod_original_cell_volume        8081.6(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C46.50 H33 B Cl3 F4 Fe N5 O'
_cod_database_code               7107684
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.686780(12) 0.52982(3) 0.60474(2) 0.01486(15) Uani 1 1 d . A 1
N1 N 0.80346(8) 0.57344(19) 0.61559(15) 0.0218(6) Uani 1 1 d . A 1
N2 N 0.70638(7) 0.39022(17) 0.61256(14) 0.0165(5) Uani 1 1 d . A 1
N3 N 0.63205(7) 0.48410(17) 0.60131(14) 0.0171(5) Uani 1 1 d . A 1
N4 N 0.67282(7) 0.66759(17) 0.62144(13) 0.0150(5) Uani 1 1 d . A 1
N5 N 0.67601(8) 0.55587(18) 0.50963(15) 0.0206(6) Uani 1 1 d . A 1
O1 O 0.68699(8) 0.59357(18) 0.46760(13) 0.0340(6) Uani 1 1 d . A 1
C1 C 0.75260(9) 0.5716(2) 0.65655(17) 0.0163(6) Uani 1 1 d . A 1
C2 C 0.77955(9) 0.5120(2) 0.63629(17) 0.0174(6) Uani 1 1 d . A 1
C3 C 0.78196(9) 0.4118(2) 0.63533(16) 0.0174(6) Uani 1 1 d . A 1
C4 C 0.74753(9) 0.3563(2) 0.63209(16) 0.0168(6) Uani 1 1 d . A 1
C5 C 0.75056(9) 0.2550(2) 0.64831(17) 0.0183(6) Uani 1 1 d . A 1
H5 H 0.7756 0.2154 0.6640 0.022 Uiso 1 1 calc R A 1
C6 C 0.71155(9) 0.2258(2) 0.63731(17) 0.0200(6) Uani 1 1 d . A 1
H6 H 0.7037 0.1617 0.6434 0.024 Uiso 1 1 calc R A 1
C7 C 0.68388(9) 0.3101(2) 0.61463(16) 0.0174(6) Uani 1 1 d . A 1
C8 C 0.64097(9) 0.3075(2) 0.59865(16) 0.0171(6) Uani 1 1 d . A 1
C9 C 0.61614(9) 0.3908(2) 0.58764(17) 0.0181(6) Uani 1 1 d . A 1
C10 C 0.57083(9) 0.3908(2) 0.56606(18) 0.0211(7) Uani 1 1 d . A 1
H10 H 0.5523 0.3358 0.5527 0.025 Uiso 1 1 calc R A 1
C11 C 0.55972(10) 0.4832(2) 0.56834(18) 0.0213(7) Uani 1 1 d . A 1
H11 H 0.5317 0.5058 0.5570 0.026 Uiso 1 1 calc R A 1
C12 C 0.59769(9) 0.5418(2) 0.59099(17) 0.0173(6) Uani 1 1 d . A 1
C13 C 0.59942(9) 0.6404(2) 0.60425(16) 0.0168(6) Uani 1 1 d . A 1
C14 C 0.63594(9) 0.6977(2) 0.62209(16) 0.0159(6) Uani 1 1 d . A 1
C15 C 0.63924(9) 0.7983(2) 0.64342(17) 0.0178(6) Uani 1 1 d . A 1
H15 H 0.6183 0.8354 0.6496 0.021 Uiso 1 1 calc R A 1
C16 C 0.67750(9) 0.8301(2) 0.65296(16) 0.0181(6) Uani 1 1 d . A 1
H16 H 0.6885 0.8943 0.6664 0.022 Uiso 1 1 calc R A 1
C17 C 0.69876(9) 0.7496(2) 0.63925(16) 0.0165(6) Uani 1 1 d . A 1
C18 C 0.73891(9) 0.7549(2) 0.64082(16) 0.0167(6) Uani 1 1 d . A 1
C19 C 0.76028(9) 0.6700(2) 0.63922(16) 0.0174(6) Uani 1 1 d . A 1
C20 C 0.79180(9) 0.6651(2) 0.61607(16) 0.0160(6) Uani 1 1 d . A 1
H20 H 0.8035 0.7194 0.6025 0.019 Uiso 1 1 calc R A 1
C21 C 0.82004(9) 0.3631(2) 0.63664(17) 0.0178(6) Uani 1 1 d . A 1
C22 C 0.86208(10) 0.3943(2) 0.69020(18) 0.0217(7) Uani 1 1 d . A 1
H22 H 0.8661 0.4487 0.7236 0.026 Uiso 1 1 calc R A 1
C23 C 0.89816(10) 0.3471(2) 0.69545(19) 0.0252(7) Uani 1 1 d . A 1
H23 H 0.9267 0.3691 0.7322 0.030 Uiso 1 1 calc R A 1
C24 C 0.89256(10) 0.2678(2) 0.64709(19) 0.0262(7) Uani 1 1 d . A 1
H24 H 0.9173 0.2344 0.6515 0.031 Uiso 1 1 calc R A 1
C25 C 0.85119(10) 0.2373(2) 0.59257(18) 0.0239(7) Uani 1 1 d . A 1
H25 H 0.8473 0.1835 0.5587 0.029 Uiso 1 1 calc R A 1
C26 C 0.81516(9) 0.2851(2) 0.58714(17) 0.0202(7) Uani 1 1 d . A 1
H26 H 0.7867 0.2642 0.5489 0.024 Uiso 1 1 calc R A 1
C27 C 0.62110(9) 0.2123(2) 0.60008(18) 0.0188(6) Uani 1 1 d . A 1
C28 C 0.61807(9) 0.1368(2) 0.54891(18) 0.0215(7) Uani 1 1 d . A 1
H28 H 0.6285 0.1461 0.5120 0.026 Uiso 1 1 calc R A 1
C29 C 0.59997(10) 0.0487(2) 0.55146(19) 0.0242(7) Uani 1 1 d . A 1
H29 H 0.5978 -0.0022 0.5162 0.029 Uiso 1 1 calc R A 1
C30 C 0.58498(10) 0.0349(2) 0.60579(19) 0.0245(7) Uani 1 1 d . A 1
H30 H 0.5722 -0.0253 0.6070 0.029 Uiso 1 1 calc R A 1
C31 C 0.58850(10) 0.1078(2) 0.65793(19) 0.0243(7) Uani 1 1 d . A 1
H31 H 0.5788 0.0975 0.6959 0.029 Uiso 1 1 calc R A 1
C32 C 0.60628(9) 0.1966(2) 0.65460(18) 0.0211(7) Uani 1 1 d . A 1
H32 H 0.6083 0.2472 0.6900 0.025 Uiso 1 1 calc R A 1
C33 C 0.56072(9) 0.6891(2) 0.60082(17) 0.0185(6) Uani 1 1 d . A 1
C34 C 0.54490(10) 0.6593(2) 0.65134(18) 0.0222(7) Uani 1 1 d . A 1
H34 H 0.5587 0.6073 0.6877 0.027 Uiso 1 1 calc R A 1
C35 C 0.50897(10) 0.7053(2) 0.64896(19) 0.0259(7) Uani 1 1 d . A 1
H35 H 0.4983 0.6843 0.6834 0.031 Uiso 1 1 calc R A 1
C36 C 0.48903(10) 0.7809(2) 0.59687(19) 0.0261(7) Uani 1 1 d . A 1
H36 H 0.4648 0.8129 0.5959 0.031 Uiso 1 1 calc R A 1
C37 C 0.50426(9) 0.8105(2) 0.54573(19) 0.0241(7) Uani 1 1 d . A 1
H37 H 0.4903 0.8626 0.5095 0.029 Uiso 1 1 calc R A 1
C38 C 0.53976(9) 0.7644(2) 0.54721(18) 0.0200(6) Uani 1 1 d . A 1
H38 H 0.5498 0.7844 0.5115 0.024 Uiso 1 1 calc R A 1
C39 C 0.75906(9) 0.8497(2) 0.64310(17) 0.0170(6) Uani 1 1 d . A 1
C40 C 0.80326(9) 0.8645(2) 0.69674(17) 0.0194(6) Uani 1 1 d . A 1
H40 H 0.8199 0.8137 0.7320 0.023 Uiso 1 1 calc R A 1
C41 C 0.82310(10) 0.9513(2) 0.69941(18) 0.0223(7) Uani 1 1 d . A 1
H41 H 0.8532 0.9604 0.7367 0.027 Uiso 1 1 calc R A 1
C42 C 0.79927(11) 1.0255(2) 0.6476(2) 0.0253(7) Uani 1 1 d . A 1
H42 H 0.8129 1.0853 0.6487 0.030 Uiso 1 1 calc R A 1
C43 C 0.75527(11) 1.0118(2) 0.59427(19) 0.0229(7) Uani 1 1 d . A 1
H43 H 0.7387 1.0630 0.5593 0.028 Uiso 1 1 calc R A 1
C44 C 0.73527(10) 0.9249(2) 0.59145(17) 0.0195(6) Uani 1 1 d . A 1
H44 H 0.7052 0.9162 0.5542 0.023 Uiso 1 1 calc R A 1
C45 C 0.73803(9) 0.5451(2) 0.71239(17) 0.0141(6) Uani 1 1 d . A 1
C46 C 0.0000 0.5800(4) 0.7500 0.0472(14) Uani 1 2 d S . 1
H46A H 0.0261 0.6221 0.7708 0.057 Uiso 0.50 1 calc PR . 1
H46B H -0.0261 0.6221 0.7292 0.057 Uiso 0.50 1 calc PR . 1
C47 C 0.9368(2) 0.8967(5) 0.6322(5) 0.0442(16) Uani 0.780(3) 1 d P B 2
H47A H 0.9366 0.8526 0.6729 0.053 Uiso 0.780(3) 1 calc PR B 2
H47B H 0.9146 0.8733 0.5786 0.053 Uiso 0.780(3) 1 calc PR B 2
C47A C 0.9295(9) 0.8907(11) 0.6590(7) 0.052(7) Uani 0.220(3) 1 d PD B 3
H47C H 0.8989 0.8679 0.6292 0.062 Uiso 0.220(3) 1 calc PR B 3
H47D H 0.9478 0.8430 0.6503 0.062 Uiso 0.220(3) 1 calc PR B 3
Cl1 Cl 0.00300(4) 0.50744(10) 0.82772(9) 0.0771(4) Uani 1 1 d . C 1
Cl2 Cl 0.92298(6) 1.01514(14) 0.64742(13) 0.0563(5) Uani 0.780(3) 1 d P B 2
Cl3 Cl 0.98851(4) 0.89307(12) 0.63885(8) 0.0587(5) Uani 0.780(3) 1 d P B 2
Cl2A Cl 0.94596(17) 0.8950(4) 0.7613(3) 0.0559(16) Uani 0.220(3) 1 d PD B 3
Cl3A Cl 0.9334(3) 1.0035(6) 0.6200(4) 0.063(2) Uani 0.220(3) 1 d PD B 3
B1 B 0.61531(12) 0.8381(3) 0.4112(2) 0.0307(9) Uani 1 1 d . D 1
F1 F 0.63060(7) 0.93317(16) 0.42811(14) 0.0467(6) Uani 1 1 d . D 1
F2 F 0.64971(7) 0.77820(15) 0.45430(13) 0.0509(6) Uani 1 1 d . D 1
F3 F 0.59933(7) 0.81989(19) 0.33077(12) 0.0519(6) Uani 1 1 d . D 1
F4 F 0.58291(8) 0.8279(2) 0.43067(15) 0.0752(9) Uani 1 1 d . D 1
H1 H 0.8225(10) 0.554(2) 0.5978(17) 0.014(8) Uiso 1 1 d . E 1
H45A H 0.7483(11) 0.490(2) 0.7393(19) 0.020(8) Uiso 1 1 d . . .
H45B H 0.7352(9) 0.595(2) 0.7397(17) 0.010(7) Uiso 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'
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
N5 Fe1 C45 134.64(12) . .
N5 Fe1 N3 108.95(11) . .
C45 Fe1 N3 116.18(11) . .
N5 Fe1 N2 99.73(10) . .
C45 Fe1 N2 85.46(11) . .
N3 Fe1 N2 89.41(9) . .
N5 Fe1 N4 91.49(10) . .
C45 Fe1 N4 84.45(11) . .
N3 Fe1 N4 89.86(9) . .
N2 Fe1 N4 168.37(9) . .
N5 Fe1 C1 93.62(12) . .
C45 Fe1 C1 41.20(11) . .
N3 Fe1 C1 157.38(11) . .
N2 Fe1 C1 88.28(10) . .
N4 Fe1 C1 87.94(10) . .
C20 N1 C2 110.4(3) . .
C20 N1 H1 124.1(19) . .
C2 N1 H1 125.1(19) . .
C7 N2 C4 105.1(2) . .
C7 N2 Fe1 126.03(19) . .
C4 N2 Fe1 127.82(19) . .
C9 N3 C12 105.5(2) . .
C9 N3 Fe1 126.68(19) . .
C12 N3 Fe1 125.88(19) . .
C14 N4 C17 105.2(2) . .
C14 N4 Fe1 126.16(19) . .
C17 N4 Fe1 128.52(18) . .
O1 N5 Fe1 148.3(2) . .
C45 C1 C2 124.9(3) . .
C45 C1 C19 125.4(3) . .
C2 C1 C19 104.6(2) . .
C45 C1 Fe1 64.58(15) . .
C2 C1 Fe1 115.6(2) . .
C19 C1 Fe1 115.67(19) . .
N1 C2 C3 124.0(3) . .
N1 C2 C1 107.4(3) . .
C3 C2 C1 128.7(3) . .
C2 C3 C4 119.1(3) . .
C2 C3 C21 120.7(3) . .
C4 C3 C21 120.2(3) . .
N2 C4 C3 126.1(3) . .
N2 C4 C5 110.3(2) . .
C3 C4 C5 123.6(3) . .
C6 C5 C4 107.3(3) . .
C6 C5 H5 126.3 . .
C4 C5 H5 126.3 . .
C5 C6 C7 107.0(3) . .
C5 C6 H6 126.5 . .
C7 C6 H6 126.5 . .
N2 C7 C8 126.6(3) . .
N2 C7 C6 110.2(2) . .
C8 C7 C6 123.2(3) . .
C7 C8 C9 123.1(3) . .
C7 C8 C27 119.1(3) . .
C9 C8 C27 117.6(2) . .
N3 C9 C8 125.1(3) . .
N3 C9 C10 110.2(2) . .
C8 C9 C10 124.5(3) . .
C11 C10 C9 106.9(3) . .
C11 C10 H10 126.6 . .
C9 C10 H10 126.6 . .
C10 C11 C12 107.6(3) . .
C10 C11 H11 126.2 . .
C12 C11 H11 126.2 . .
N3 C12 C13 125.9(3) . .
N3 C12 C11 109.8(2) . .
C13 C12 C11 124.2(3) . .
C12 C13 C14 123.6(3) . .
C12 C13 C33 118.6(3) . .
C14 C13 C33 117.7(3) . .
N4 C14 C13 125.9(3) . .
N4 C14 C15 110.6(2) . .
C13 C14 C15 123.5(3) . .
C16 C15 C14 106.9(2) . .
C16 C15 H15 126.5 . .
C14 C15 H15 126.5 . .
C15 C16 C17 107.5(3) . .
C15 C16 H16 126.3 . .
C17 C16 H16 126.3 . .
N4 C17 C18 125.7(3) . .
N4 C17 C16 109.8(2) . .
C18 C17 C16 124.5(3) . .
C17 C18 C19 120.1(3) . .
C17 C18 C39 120.7(2) . .
C19 C18 C39 119.1(2) . .
C20 C19 C18 124.8(3) . .
C20 C19 C1 107.2(2) . .
C18 C19 C1 127.9(3) . .
N1 C20 C19 110.3(3) . .
N1 C20 H20 124.9 . .
C19 C20 H20 124.9 . .
C26 C21 C22 118.3(3) . .
C26 C21 C3 122.0(3) . .
C22 C21 C3 119.7(3) . .
C23 C22 C21 120.8(3) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C24 C23 C22 119.9(3) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C25 C24 C23 120.0(3) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.0(3) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C21 121.0(3) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
C32 C27 C28 118.7(3) . .
C32 C27 C8 120.0(3) . .
C28 C27 C8 121.2(3) . .
C29 C28 C27 120.6(3) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C28 C29 C30 119.7(3) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C31 C30 C29 120.6(3) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C32 119.5(3) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C31 C32 C27 120.9(3) . .
C31 C32 H32 119.6 . .
C27 C32 H32 119.6 . .
C38 C33 C34 119.0(3) . .
C38 C33 C13 120.8(3) . .
C34 C33 C13 120.2(3) . .
C33 C34 C35 120.5(3) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C36 C35 C34 120.1(3) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C35 C36 C37 119.9(3) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C38 120.3(3) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C37 C38 C33 120.3(3) . .
C37 C38 H38 119.9 . .
C33 C38 H38 119.9 . .
C44 C39 C40 118.5(3) . .
C44 C39 C18 121.7(3) . .
C40 C39 C18 119.8(3) . .
C41 C40 C39 121.2(3) . .
C41 C40 H40 119.4 . .
C39 C40 H40 119.4 . .
C40 C41 C42 119.9(3) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C43 119.5(3) . .
C41 C42 H42 120.3 . .
C43 C42 H42 120.3 . .
C44 C43 C42 120.7(3) . .
C44 C43 H43 119.6 . .
C42 C43 H43 119.6 . .
C43 C44 C39 120.2(3) . .
C43 C44 H44 119.9 . .
C39 C44 H44 119.9 . .
C1 C45 Fe1 74.22(16) . .
C1 C45 H45A 117(2) . .
Fe1 C45 H45A 115(2) . .
C1 C45 H45B 114.4(18) . .
Fe1 C45 H45B 112.5(17) . .
H45A C45 H45B 117(3) . .
Cl1 C46 Cl1 110.3(3) . 2_556
Cl1 C46 H46A 109.6 . .
Cl1 C46 H46A 109.6 2_556 .
Cl1 C46 H46B 109.6 . .
Cl1 C46 H46B 109.6 2_556 .
H46A C46 H46B 108.1 . .
Cl3 C47 Cl2 111.8(4) . .
Cl3 C47 H47A 109.2 . .
Cl2 C47 H47A 109.2 . .
Cl3 C47 H47B 109.2 . .
Cl2 C47 H47B 109.2 . .
H47A C47 H47B 107.9 . .
Cl2A C47A Cl3A 113.1(8) . .
Cl2A C47A H47C 109.0 . .
Cl3A C47A H47C 109.0 . .
Cl2A C47A H47D 109.0 . .
Cl3A C47A H47D 109.0 . .
H47C C47A H47D 107.8 . .
F2 B1 F4 112.6(3) . .
F2 B1 F3 108.8(3) . .
F4 B1 F3 110.3(3) . .
F2 B1 F1 107.6(3) . .
F4 B1 F1 108.1(3) . .
F3 B1 F1 109.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 1.704(3) .
Fe1 C45 1.974(3) .
Fe1 N3 1.995(2) .
Fe1 N2 2.026(2) .
Fe1 N4 2.026(2) .
Fe1 C1 2.103(3) .
N1 C20 1.331(4) .
N1 C2 1.381(4) .
N1 H1 0.93(3) .
N2 C7 1.371(4) .
N2 C4 1.386(4) .
N3 C9 1.376(4) .
N3 C12 1.377(4) .
N4 C14 1.367(3) .
N4 C17 1.386(4) .
N5 O1 1.170(3) .
C1 C45 1.439(4) .
C1 C2 1.443(4) .
C1 C19 1.453(4) .
C2 C3 1.385(4) .
C3 C4 1.408(4) .
C3 C21 1.487(4) .
C4 C5 1.423(4) .
C5 C6 1.343(4) .
C5 H5 0.9500 .
C6 C7 1.439(4) .
C6 H6 0.9500 .
C7 C8 1.385(4) .
C8 C9 1.395(4) .
C8 C27 1.494(4) .
C9 C10 1.437(4) .
C10 C11 1.340(4) .
C10 H10 0.9500 .
C11 C12 1.434(4) .
C11 H11 0.9500 .
C12 C13 1.380(4) .
C13 C14 1.400(4) .
C13 C33 1.489(4) .
C14 C15 1.435(4) .
C15 C16 1.339(4) .
C15 H15 0.9500 .
C16 C17 1.433(4) .
C16 H16 0.9500 .
C17 C18 1.399(4) .
C18 C19 1.400(4) .
C18 C39 1.477(4) .
C19 C20 1.382(4) .
C20 H20 0.9500 .
C21 C26 1.387(4) .
C21 C22 1.391(4) .
C22 C23 1.385(4) .
C22 H22 0.9500 .
C23 C24 1.382(4) .
C23 H23 0.9500 .
C24 C25 1.376(4) .
C24 H24 0.9500 .
C25 C26 1.386(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.392(4) .
C27 C28 1.397(4) .
C28 C29 1.384(4) .
C28 H28 0.9500 .
C29 C30 1.389(4) .
C29 H29 0.9500 .
C30 C31 1.378(4) .
C30 H30 0.9500 .
C31 C32 1.390(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.390(4) .
C33 C34 1.392(4) .
C34 C35 1.394(4) .
C34 H34 0.9500 .
C35 C36 1.374(5) .
C35 H35 0.9500 .
C36 C37 1.386(4) .
C36 H36 0.9500 .
C37 C38 1.388(4) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C44 1.394(4) .
C39 C40 1.395(4) .
C40 C41 1.374(4) .
C40 H40 0.9500 .
C41 C42 1.384(5) .
C41 H41 0.9500 .
C42 C43 1.387(5) .
C42 H42 0.9500 .
C43 C44 1.377(4) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 H45A 0.88(3) .
C45 H45B 0.90(3) .
C46 Cl1 1.751(4) .
C46 Cl1 1.751(4) 2_556
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 Cl3 1.759(7) .
C47 Cl2 1.769(7) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47A Cl2A 1.748(10) .
C47A Cl3A 1.759(10) .
C47A H47C 0.9900 .
C47A H47D 0.9900 .
B1 F2 1.359(4) .
B1 F4 1.368(4) .
B1 F3 1.377(4) .
B1 F1 1.394(5) .
