#------------------------------------------------------------------------------
#$Date: 2017-07-25 02:53:34 +0300 (Tue, 25 Jul 2017) $
#$Revision: 198957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/62/4126290.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_4126290
loop_
_publ_author_name
'Liu, Yulong'
'Xu, Wei'
'Zhang, Jing'
'Fuller, William'
'Schulz, Charles E.'
'Li, Jianfeng'
_publ_section_title
;
 The Electronic Configuration and Ligand Nature of Five Coordinate Iron
 Porphyrin Carbene Complexes: An Experimental Study.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b01722
_journal_year                    2017
_chemical_formula_moiety         'C57 H18 F20 Fe N4, 1.5(C6 H6)'
_chemical_formula_sum            'C66 H27 F20 Fe N4'
_chemical_formula_weight         1311.76
_chemical_name_common            '[FeTFPP][Ph2C]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 107.508(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4645(9)
_cell_length_b                   16.4098(9)
_cell_length_c                   23.5118(15)
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.7337
_cell_measurement_theta_min      2.2000
_cell_volume                     5322.2(6)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2013; Sheldrick, 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'XCIF (Sheldrick, 2015)/enCIFer (CCDC, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Brucker D8 QUEST System'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            107872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.802
_diffrn_reflns_theta_min         1.952
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008) SADABS. University of Göttingen, Germany.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         11340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0439P)²+7.6522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9297
_reflns_number_total             11340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b01722_si_003.cif
_cod_data_source_block           FeTFPP_Ph2_C_20160128
_cod_database_code               4126290
_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   0.811
_shelx_estimated_absorpt_t_max   0.924
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe1 Fe 0.60313(2) 0.65902(2) 0.10263(2) 0.01678(8) Uani 1 1 d . .
N1 N 0.48048(13) 0.67472(10) 0.12265(7) 0.0192(4) Uani 1 1 d . .
N2 N 0.55839(12) 0.74006(10) 0.03739(7) 0.0184(3) Uani 1 1 d . .
N3 N 0.70411(12) 0.62262(10) 0.06689(7) 0.0189(3) Uani 1 1 d . .
N4 N 0.63214(13) 0.56295(10) 0.15641(7) 0.0190(3) Uani 1 1 d . .
C(A1 C 0.44438(16) 0.62941(13) 0.16037(9) 0.0221(4) Uani 1 1 d . .
C(A2 C 0.41633(16) 0.73860(13) 0.10501(9) 0.0220(4) Uani 1 1 d . .
C(A3 C 0.48632(15) 0.79761(12) 0.03135(9) 0.0199(4) Uani 1 1 d . .
C(A4 C 0.59675(15) 0.75686(13) -0.00815(9) 0.0196(4) Uani 1 1 d . .
C(A5 C 0.72253(15) 0.65145(13) 0.01622(9) 0.0212(4) Uani 1 1 d . .
C(A6 C 0.77751(15) 0.56726(13) 0.09087(9) 0.0215(4) Uani 1 1 d . .
C(A7 C 0.71224(15) 0.51332(13) 0.16814(9) 0.0209(4) Uani 1 1 d . .
C(A8 C 0.57732(16) 0.53024(13) 0.18982(9) 0.0213(4) Uani 1 1 d . .
C(B1 C 0.35725(18) 0.66473(14) 0.16612(10) 0.0282(5) Uani 1 1 d . .
H(BA H 0.3186 0.6441 0.1892 0.034 Uiso 1 1 calc R U
C(B2 C 0.34039(18) 0.73299(14) 0.13245(10) 0.0284(5) Uani 1 1 d . .
H(BB H 0.2883 0.7701 0.1278 0.034 Uiso 1 1 calc R U
C(B3 C 0.48360(16) 0.85277(13) -0.01657(9) 0.0234(4) Uani 1 1 d . .
H(BC H 0.4423 0.8987 -0.0283 0.028 Uiso 1 1 calc R U
C(B4 C 0.55050(16) 0.82707(13) -0.04168(9) 0.0232(4) Uani 1 1 d . .
H(BD H 0.5646 0.8506 -0.0751 0.028 Uiso 1 1 calc R U
C(B5 C 0.80647(17) 0.61239(14) 0.00797(10) 0.0262(5) Uani 1 1 d . .
H(BE H 0.8321 0.6204 -0.0244 0.031 Uiso 1 1 calc R U
C(B6 C 0.84179(17) 0.56241(14) 0.05464(10) 0.0266(5) Uani 1 1 d . .
H(BF H 0.8986 0.5299 0.0623 0.032 Uiso 1 1 calc R U
C(B7 C 0.70760(17) 0.44975(14) 0.20946(10) 0.0269(5) Uani 1 1 d . .
H(BG H 0.7549 0.4087 0.2247 0.032 Uiso 1 1 calc R U
C(B8 C 0.62406(17) 0.45935(14) 0.22226(10) 0.0262(5) Uani 1 1 d . .
H(BH H 0.6002 0.4260 0.2477 0.031 Uiso 1 1 calc R U
C(M1 C 0.42065(16) 0.79765(13) 0.06349(9) 0.0224(4) Uani 1 1 d . .
C(M2 C 0.67104(15) 0.71310(13) -0.02007(9) 0.0210(4) Uani 1 1 d . .
C(M3 C 0.78334(16) 0.51775(13) 0.13962(9) 0.0225(4) Uani 1 1 d . .
C(M4 C 0.48880(16) 0.56075(13) 0.19137(9) 0.0227(4) Uani 1 1 d . .
C1 C 0.34141(18) 0.86040(14) 0.04887(10) 0.0277(5) Uani 1 1 d . .
C2 C 0.35468(19) 0.93787(14) 0.07232(12) 0.0324(5) Uani 1 1 d . .
C3 C 0.2782(2) 0.99254(15) 0.06259(14) 0.0418(7) Uani 1 1 d . .
C4 C 0.1875(2) 0.97131(16) 0.02777(13) 0.0393(7) Uani 1 1 d . .
C5 C 0.1718(2) 0.89576(17) 0.00257(12) 0.0394(6) Uani 1 1 d . .
C6 C 0.24886(19) 0.84156(16) 0.01326(11) 0.0347(6) Uani 1 1 d . .
C7 C 0.69708(17) 0.73519(13) -0.07498(10) 0.0243(5) Uani 1 1 d . .
C8 C 0.78254(17) 0.77454(14) -0.07371(10) 0.0276(5) Uani 1 1 d . .
C9 C 0.80197(19) 0.79945(15) -0.12511(13) 0.0360(6) Uani 1 1 d . .
C10 C 0.7348(2) 0.78549(17) -0.17944(12) 0.0411(7) Uani 1 1 d . .
C11 C 0.6501(2) 0.74543(18) -0.18278(11) 0.0386(6) Uani 1 1 d . .
C12 C 0.63251(18) 0.71980(15) -0.13104(10) 0.0305(5) Uani 1 1 d . .
C13 C 0.86549(16) 0.45839(14) 0.15864(10) 0.0258(5) Uani 1 1 d . .
C14 C 0.93587(18) 0.46411(15) 0.21319(10) 0.0306(5) Uani 1 1 d . .
C15 C 1.00916(19) 0.40683(17) 0.23212(11) 0.0361(6) Uani 1 1 d . .
C16 C 1.01363(18) 0.34242(16) 0.19584(12) 0.0335(5) Uani 1 1 d . .
C17 C 0.94650(19) 0.33605(15) 0.14061(12) 0.0346(5) Uani 1 1 d . .
C18 C 0.87243(18) 0.39238(15) 0.12306(10) 0.0313(5) Uani 1 1 d . .
C19 C 0.43755(17) 0.51771(14) 0.22915(11) 0.0278(5) Uani 1 1 d . .
C20 C 0.47003(19) 0.52119(16) 0.29110(11) 0.0331(5) Uani 1 1 d . .
C21 C 0.4231(2) 0.48093(17) 0.32638(12) 0.0401(6) Uani 1 1 d . .
C22 C 0.3402(2) 0.43799(17) 0.29967(14) 0.0427(7) Uani 1 1 d . .
C23 C 0.3045(2) 0.43482(16) 0.23845(14) 0.0423(7) Uani 1 1 d . .
C24 C 0.35396(19) 0.47354(15) 0.20431(12) 0.0330(5) Uani 1 1 d . .
C25 C 0.67757(15) 0.73003(13) 0.15418(9) 0.0212(4) Uani 1 1 d . .
C26 C 0.70792(18) 0.80881(14) 0.13458(9) 0.0277(5) Uani 1 1 d . .
C27 C 0.6625(2) 0.87969(15) 0.14546(11) 0.0350(6) Uani 1 1 d . .
H27A H 0.6120 0.8757 0.1635 0.042 Uiso 1 1 calc R U
C28 C 0.6896(3) 0.95542(17) 0.13053(12) 0.0495(8) Uani 1 1 d . .
H28A H 0.6569 1.0029 0.1373 0.059 Uiso 1 1 calc R U
C29 C 0.7641(3) 0.96174(19) 0.10585(12) 0.0564(10) Uani 1 1 d . .
H29A H 0.7839 1.0139 0.0963 0.068 Uiso 1 1 calc R U
C30 C 0.8104(3) 0.8930(2) 0.09490(13) 0.0574(10) Uani 1 1 d . .
H30A H 0.8619 0.8980 0.0778 0.069 Uiso 1 1 calc R U
C31 C 0.7822(2) 0.81566(18) 0.10872(11) 0.0409(6) Uani 1 1 d . .
H31A H 0.8137 0.7683 0.1005 0.049 Uiso 1 1 calc R U
C32 C 0.71532(17) 0.71652(13) 0.21924(9) 0.0245(5) Uani 1 1 d . .
C33 C 0.8156(2) 0.71564(19) 0.24583(12) 0.0438(7) Uani 1 1 d . .
H33A H 0.8576 0.7223 0.2219 0.053 Uiso 1 1 calc R U
C34 C 0.8544(2) 0.7052(2) 0.30691(14) 0.0568(9) Uani 1 1 d . .
H34A H 0.9227 0.7029 0.3244 0.068 Uiso 1 1 calc R U
C35 C 0.7941(2) 0.69795(17) 0.34241(12) 0.0487(8) Uani 1 1 d . .
H35A H 0.8210 0.6919 0.3843 0.058 Uiso 1 1 calc R U
C36 C 0.6952(2) 0.69952(17) 0.31704(11) 0.0411(6) Uani 1 1 d . .
H36A H 0.6537 0.6950 0.3415 0.049 Uiso 1 1 calc R U
C37 C 0.65581(19) 0.70772(15) 0.25539(10) 0.0320(5) Uani 1 1 d . .
H37A H 0.5874 0.7073 0.2380 0.038 Uiso 1 1 calc R U
F1 F 0.44286(12) 0.96171(9) 0.10569(8) 0.0463(4) Uani 1 1 d . .
F2 F 0.29485(15) 1.06625(10) 0.08846(11) 0.0686(6) Uani 1 1 d . .
F3 F 0.11485(13) 1.02492(10) 0.01837(9) 0.0555(5) Uani 1 1 d . .
F4 F 0.08356(13) 0.87487(12) -0.03173(8) 0.0609(5) Uani 1 1 d . .
F5 F 0.23126(12) 0.76810(10) -0.01207(8) 0.0512(5) Uani 1 1 d . .
F6 F 0.84749(10) 0.79221(9) -0.02118(7) 0.0346(3) Uani 1 1 d . .
F7 F 0.88325(12) 0.84068(10) -0.12165(8) 0.0482(4) Uani 1 1 d . .
F8 F 0.75160(14) 0.81180(12) -0.22946(8) 0.0595(5) Uani 1 1 d . .
F9 F 0.58516(13) 0.72940(12) -0.23601(6) 0.0537(5) Uani 1 1 d . .
F10 F 0.54984(10) 0.67960(10) -0.13636(6) 0.0372(3) Uani 1 1 d . .
F11 F 0.93438(11) 0.52653(10) 0.24954(7) 0.0448(4) Uani 1 1 d . .
F12 F 1.07599(13) 0.41442(12) 0.28526(7) 0.0595(5) Uani 1 1 d . .
F13 F 1.08228(11) 0.28563(10) 0.21407(7) 0.0446(4) Uani 1 1 d . .
F14 F 0.95154(13) 0.27358(10) 0.10497(8) 0.0509(4) Uani 1 1 d . .
F15 F 0.80629(12) 0.38199(10) 0.06991(7) 0.0482(4) Uani 1 1 d . .
F16 F 0.54849(11) 0.56476(11) 0.31851(6) 0.0433(4) Uani 1 1 d . .
F17 F 0.45817(14) 0.48411(12) 0.38588(7) 0.0544(5) Uani 1 1 d . .
F18 F 0.29404(15) 0.39885(11) 0.33342(9) 0.0605(5) Uani 1 1 d . .
F19 F 0.22327(14) 0.39253(11) 0.21188(9) 0.0592(5) Uani 1 1 d . .
F20 F 0.31806(11) 0.46690(10) 0.14456(7) 0.0415(4) Uani 1 1 d . .
C1S C 0.0988(3) 0.5686(3) 0.1325(2) 0.0741(11) Uani 1 1 d . .
H1SA H 0.1147 0.5189 0.1540 0.089 Uiso 1 1 calc R U
C2S C 0.0626(3) 0.6330(3) 0.15630(15) 0.0625(10) Uani 1 1 d . .
H2SA H 0.0526 0.6268 0.1942 0.075 Uiso 1 1 calc R U
C3S C 0.0408(3) 0.7040(3) 0.12775(17) 0.0686(10) Uani 1 1 d . .
H3SA H 0.0166 0.7475 0.1458 0.082 Uiso 1 1 calc R U
C4S C 0.0528(3) 0.7148(3) 0.07363(19) 0.0777(12) Uani 1 1 d . .
H4SA H 0.0375 0.7656 0.0536 0.093 Uiso 1 1 calc R U
C5S C 0.0875(3) 0.6510(4) 0.04757(18) 0.0893(16) Uani 1 1 d . .
H5SA H 0.0947 0.6577 0.0090 0.107 Uiso 1 1 calc R U
C6S C 0.1121(3) 0.5769(4) 0.0773(3) 0.0932(17) Uani 1 1 d . .
H6SA H 0.1373 0.5333 0.0599 0.112 Uiso 1 1 calc R U
C7S C 0.4232(2) 0.5450(2) 0.00738(15) 0.0561(9) Uani 1 1 d . .
H7SA H 0.3706 0.5756 0.0126 0.067 Uiso 1 1 calc R U
C8S C 0.4605(2) 0.4798(2) 0.04387(13) 0.0493(8) Uani 1 1 d . .
H8SA H 0.4329 0.4656 0.0745 0.059 Uiso 1 1 calc R U
C9S C 0.5362(3) 0.4349(2) 0.03719(14) 0.0549(9) Uani 1 1 d . .
H9SA H 0.5609 0.3901 0.0629 0.066 Uiso 1 1 calc R U
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_3
C25 Fe1 N3 96.50(9) .
C25 Fe1 N1 98.84(8) .
N3 Fe1 N1 164.66(7) .
C25 Fe1 N4 96.71(8) .
N3 Fe1 N4 89.38(7) .
N1 Fe1 N4 89.12(7) .
C25 Fe1 N2 94.42(9) .
N3 Fe1 N2 89.13(7) .
N1 Fe1 N2 89.40(7) .
N4 Fe1 N2 168.86(7) .
C(A1 N1 C(A2 104.68(17) .
C(A1 N1 Fe1 128.53(14) .
C(A2 N1 Fe1 126.60(14) .
C(A4 N2 C(A3 104.59(17) .
C(A4 N2 Fe1 128.47(14) .
C(A3 N2 Fe1 126.69(14) .
C(A5 N3 C(A6 104.67(17) .
C(A5 N3 Fe1 128.34(14) .
C(A6 N3 Fe1 126.75(14) .
C(A7 N4 C(A8 104.43(17) .
C(A7 N4 Fe1 127.02(14) .
C(A8 N4 Fe1 128.55(14) .
N1 C(A1 C(M4 124.8(2) .
N1 C(A1 C(B1 111.00(19) .
C(M4 C(A1 C(B1 124.1(2) .
N1 C(A2 C(M1 125.0(2) .
N1 C(A2 C(B2 110.67(19) .
C(M1 C(A2 C(B2 124.3(2) .
C(M1 C(A3 N2 124.48(19) .
C(M1 C(A3 C(B3 124.63(19) .
N2 C(A3 C(B3 110.67(18) .
N2 C(A4 C(M2 124.87(19) .
N2 C(A4 C(B4 110.89(18) .
C(M2 C(A4 C(B4 124.23(19) .
N3 C(A5 C(M2 125.01(19) .
N3 C(A5 C(B5 110.73(18) .
C(M2 C(A5 C(B5 124.2(2) .
N3 C(A6 C(M3 124.8(2) .
N3 C(A6 C(B6 110.40(18) .
C(M3 C(A6 C(B6 124.6(2) .
N4 C(A7 C(M3 125.05(19) .
N4 C(A7 C(B7 110.90(19) .
C(M3 C(A7 C(B7 123.7(2) .
N4 C(A8 C(M4 124.58(19) .
N4 C(A8 C(B8 110.85(19) .
C(M4 C(A8 C(B8 124.6(2) .
C(B2 C(B1 C(A1 106.8(2) .
C(B1 C(B2 C(A2 106.8(2) .
C(B4 C(B3 C(A3 107.07(19) .
C(B3 C(B4 C(A4 106.70(19) .
C(B6 C(B5 C(A5 107.0(2) .
C(B5 C(B6 C(A6 107.17(19) .
C(B8 C(B7 C(A7 107.1(2) .
C(B7 C(B8 C(A8 106.7(2) .
C(A3 C(M1 C(A2 124.6(2) .
C(A3 C(M1 C1 118.59(19) .
C(A2 C(M1 C1 116.50(19) .
C(A5 C(M2 C(A4 123.89(19) .
C(A5 C(M2 C7 118.70(19) .
C(A4 C(M2 C7 117.40(18) .
C(A6 C(M3 C(A7 124.1(2) .
C(A6 C(M3 C13 118.26(19) .
C(A7 C(M3 C13 117.28(19) .
C(A8 C(M4 C(A1 124.3(2) .
C(A8 C(M4 C19 118.19(19) .
C(A1 C(M4 C19 117.46(19) .
C2 C1 C6 116.2(2) .
C2 C1 C(M1 122.5(2) .
C6 C1 C(M1 121.2(2) .
F1 C2 C1 119.9(2) .
F1 C2 C3 118.6(2) .
C1 C2 C3 121.5(3) .
F2 C3 C4 120.7(2) .
F2 C3 C2 118.8(3) .
C4 C3 C2 120.5(2) .
F3 C4 C5 120.4(3) .
F3 C4 C3 119.8(3) .
C5 C4 C3 119.8(2) .
F4 C5 C4 120.0(2) .
F4 C5 C6 121.0(3) .
C4 C5 C6 119.0(3) .
F5 C6 C1 119.5(2) .
F5 C6 C5 117.6(2) .
C1 C6 C5 123.0(2) .
C8 C7 C12 116.4(2) .
C8 C7 C(M2 123.3(2) .
C12 C7 C(M2 120.2(2) .
F6 C8 C9 118.1(2) .
F6 C8 C7 119.6(2) .
C9 C8 C7 122.2(2) .
F7 C9 C10 120.3(2) .
F7 C9 C8 120.2(3) .
C10 C9 C8 119.4(2) .
F8 C10 C9 119.9(3) .
F8 C10 C11 119.9(3) .
C9 C10 C11 120.2(2) .
F9 C11 C10 120.6(2) .
F9 C11 C12 119.8(3) .
C10 C11 C12 119.6(3) .
F10 C12 C11 117.6(2) .
F10 C12 C7 120.3(2) .
C11 C12 C7 122.0(3) .
C14 C13 C18 116.5(2) .
C14 C13 C(M3 122.1(2) .
C18 C13 C(M3 121.4(2) .
F11 C14 C13 119.8(2) .
F11 C14 C15 118.1(2) .
C13 C14 C15 122.1(2) .
F12 C15 C16 119.8(2) .
F12 C15 C14 120.4(2) .
C16 C15 C14 119.8(2) .
F13 C16 C17 119.8(2) .
F13 C16 C15 120.5(2) .
C17 C16 C15 119.7(2) .
F14 C17 C16 119.6(2) .
F14 C17 C18 120.6(2) .
C16 C17 C18 119.8(2) .
F15 C18 C17 117.8(2) .
F15 C18 C13 120.1(2) .
C17 C18 C13 122.1(2) .
C24 C19 C20 116.2(2) .
C24 C19 C(M4 121.7(2) .
C20 C19 C(M4 122.1(2) .
F16 C20 C21 117.7(2) .
F16 C20 C19 119.9(2) .
C21 C20 C19 122.3(3) .
F17 C21 C22 120.3(2) .
F17 C21 C20 120.4(3) .
C22 C21 C20 119.3(3) .
F18 C22 C21 119.8(3) .
F18 C22 C23 120.2(3) .
C21 C22 C23 120.0(2) .
F19 C23 C22 120.3(2) .
F19 C23 C24 120.0(3) .
C22 C23 C24 119.6(3) .
F20 C24 C19 119.8(2) .
F20 C24 C23 117.7(2) .
C19 C24 C23 122.5(3) .
C32 C25 C26 113.62(18) .
C32 C25 Fe1 124.27(16) .
C26 C25 Fe1 122.11(15) .
C31 C26 C27 118.8(2) .
C31 C26 C25 123.1(2) .
C27 C26 C25 118.0(2) .
C28 C27 C26 121.2(3) .
C29 C28 C27 119.7(3) .
C28 C29 C30 120.3(3) .
C29 C30 C31 120.6(3) .
C26 C31 C30 119.5(3) .
C37 C32 C33 118.5(2) .
C37 C32 C25 123.1(2) .
C33 C32 C25 118.4(2) .
C34 C33 C32 120.5(3) .
C35 C34 C33 120.3(3) .
C36 C35 C34 120.0(2) .
C35 C36 C37 120.0(3) .
C32 C37 C36 120.8(2) .
C2S C1S C6S 119.2(4) .
C3S C2S C1S 122.0(4) .
C2S C3S C4S 120.8(4) .
C3S C4S C5S 119.2(5) .
C4S C5S C6S 120.7(4) .
C1S C6S C5S 118.2(4) .
C8S C7S C9S 118.8(3) 3_665
C9S C8S C7S 121.6(3) .
C8S C9S C7S 119.6(3) 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C25 1.789(2) .
Fe1 N3 1.9836(17) .
Fe1 N1 1.9843(18) .
Fe1 N4 1.9853(17) .
Fe1 N2 1.9857(17) .
N1 C(A1 1.375(3) .
N1 C(A2 1.379(3) .
N2 C(A4 1.374(3) .
N2 C(A3 1.382(3) .
N3 C(A5 1.380(3) .
N3 C(A6 1.382(3) .
N4 C(A7 1.375(3) .
N4 C(A8 1.382(3) .
C(A1 C(M4 1.390(3) .
C(A1 C(B1 1.430(3) .
C(A2 C(M1 1.390(3) .
C(A2 C(B2 1.435(3) .
C(A3 C(M1 1.380(3) .
C(A3 C(B3 1.437(3) .
C(A4 C(M2 1.389(3) .
C(A4 C(B4 1.442(3) .
C(A5 C(M2 1.387(3) .
C(A5 C(B5 1.437(3) .
C(A6 C(M3 1.387(3) .
C(A6 C(B6 1.440(3) .
C(A7 C(M3 1.388(3) .
C(A7 C(B7 1.441(3) .
C(A8 C(M4 1.385(3) .
C(A8 C(B8 1.443(3) .
C(B1 C(B2 1.351(3) .
C(B3 C(B4 1.344(3) .
C(B5 C(B6 1.342(3) .
C(B7 C(B8 1.340(3) .
C(M1 C1 1.502(3) .
C(M2 C7 1.494(3) .
C(M3 C13 1.497(3) .
C(M4 C19 1.495(3) .
C1 C2 1.376(3) .
C1 C6 1.384(4) .
C2 F1 1.339(3) .
C2 C3 1.389(4) .
C3 F2 1.343(3) .
C3 C4 1.366(4) .
C4 F3 1.337(3) .
C4 C5 1.363(4) .
C5 F4 1.333(3) .
C5 C6 1.389(3) .
C6 F5 1.335(3) .
C7 C8 1.387(3) .
C7 C12 1.390(3) .
C8 F6 1.339(3) .
C8 C9 1.383(3) .
C9 F7 1.337(3) .
C9 C10 1.371(4) .
C10 F8 1.342(3) .
C10 C11 1.372(4) .
C11 F9 1.346(3) .
C11 C12 1.381(3) .
C12 F10 1.338(3) .
C13 C14 1.380(3) .
C13 C18 1.391(3) .
C14 F11 1.338(3) .
C14 C15 1.386(3) .
C15 F12 1.336(3) .
C15 C16 1.372(4) .
C16 F13 1.335(3) .
C16 C17 1.372(4) .
C17 F14 1.340(3) .
C17 C18 1.381(3) .
C18 F15 1.337(3) .
C19 C24 1.380(4) .
C19 C20 1.390(3) .
C20 F16 1.332(3) .
C20 C21 1.387(3) .
C21 F17 1.338(3) .
C21 C22 1.370(4) .
C22 F18 1.344(3) .
C22 C23 1.376(4) .
C23 F19 1.346(3) .
C23 C24 1.380(4) .
C24 F20 1.348(3) .
C25 C32 1.478(3) .
C25 C26 1.483(3) .
C26 C31 1.390(4) .
C26 C27 1.397(4) .
C27 C28 1.380(4) .
C28 C29 1.373(5) .
C29 C30 1.375(5) .
C30 C31 1.400(4) .
C32 C37 1.387(3) .
C32 C33 1.397(3) .
C33 C34 1.386(4) .
C34 C35 1.382(5) .
C35 C36 1.374(4) .
C36 C37 1.395(3) .
C1S C2S 1.370(6) .
C1S C6S 1.375(7) .
C2S C3S 1.335(6) .
C3S C4S 1.346(6) .
C4S C5S 1.381(7) .
C5S C6S 1.395(8) .
C7S C8S 1.376(5) .
C7S C9S 1.386(5) 3_665
C8S C9S 1.369(5) .
C9S C7S 1.386(5) 3_665
