#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:48:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179264 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/84/4318492.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_4318492
loop_
_publ_author_name
'Yoshiki Ohgo'
'Saburo Neya'
'Takahisa Ikeue'
'Masashi Takahashi'
'Masuo Takeda'
'Noriaki Funasaki'
'Mikio Nakamura'
_publ_contact_author_address
;
Department of Chemistry
Toho University 
5-21-16 Omorinishi Ota-ku Tokyo 143 Japan
;
_publ_contact_author_email       yohgo@med.toho-u.ac.jp
_publ_contact_author_fax         '81 3 5493 5430'
_publ_contact_author_name        'Ohgo, Yoshiki'
_publ_contact_author_phone       '81 3 3762 4151 x2551'
_publ_section_title
;
 Molecular Structures of Five-Coordinated Halide Ligated Iron(III)
 Porphyrin, Porphycene, and Corrphycene Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4627
_journal_page_last               4629
_journal_paper_doi               10.1021/ic0256866
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C33 H38 Cl2 Fe I N4'
_chemical_formula_weight         744.32
_chemical_name_common            porphyrin
_chemical_name_systematic
; 
Iodo[2,7,12,17-tetraethyl-3,8,13,18-
tetramethylporphyrinato]iron(III)
;
_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                94.612(9)
_cell_angle_beta                 91.020(5)
_cell_angle_gamma                108.923(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5532(15)
_cell_length_b                   10.6417(17)
_cell_length_c                   14.919(2)
_cell_measurement_reflns_used    11151
_cell_measurement_temperature    298
_cell_measurement_theta_max      54.8
_cell_measurement_theta_min      1.8
_cell_volume                     1578.1(4)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software 
(Molecular Structure Corporation, 1992a)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software. Data Reduction: 
TEXSAN (Molecular Structure Corporation, 1992b)
;
_computing_molecular_graphics    'SV (Nemoto & Ohashi, 1993)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97(Altomare, A. et al., 1999)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'RIGAKU RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6694
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSCOR(Higashi et al., 1968)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1958P)²+1.2529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2691
_refine_ls_wR_factor_ref         0.2985
_reflns_number_gt                4432
_reflns_number_total             6694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0256866_s1_11.cif
_cod_data_source_block           '[Fe(EtioP)I]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1958P)^2^+1.2529P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1958P)^2^+1.2529P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4318492
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.48865(6) 0.27775(6) 0.71382(5) 0.0658(3) Uani 1 d . . .
Fe1 Fe 0.25139(11) 0.09522(10) 0.70002(8) 0.0452(3) Uani 1 d . . .
Cl1 Cl 0.3262(15) 0.4655(15) 0.0624(16) 0.565(19) Uani 1 d D . .
Cl2 Cl 0.5154(18) 0.7020(15) 0.0085(10) 0.386(10) Uani 1 d D . .
N1 N 0.2108(7) 0.0552(6) 0.8313(5) 0.0499(15) Uani 1 d . . .
N2 N 0.1270(7) 0.2098(7) 0.7119(5) 0.0527(15) Uani 1 d . . .
N3 N 0.2073(7) 0.0707(7) 0.5634(5) 0.0507(15) Uani 1 d . . .
N4 N 0.2952(7) -0.0805(6) 0.6838(5) 0.0496(15) Uani 1 d . . .
C1 C 0.2427(9) -0.0386(8) 0.8785(6) 0.0547(19) Uani 1 d . . .
C2 C 0.2175(9) -0.0176(10) 0.9732(6) 0.061(2) Uani 1 d . . .
C3 C 0.1761(10) 0.0886(10) 0.9833(7) 0.063(2) Uani 1 d . . .
C4 C 0.1694(9) 0.1329(9) 0.8969(6) 0.058(2) Uani 1 d . . .
C5 C 0.1238(10) 0.2358(9) 0.8759(6) 0.062(2) Uani 1 d . . .
H5 H 0.1072 0.2879 0.9244 0.075 Uiso 1 calc R . .
C6 C 0.1004(11) 0.2699(11) 0.7920(7) 0.067(2) Uani 1 d . . .
C7 C 0.0407(17) 0.3716(16) 0.7704(8) 0.108(5) Uani 1 d . . .
C8 C 0.0300(16) 0.3676(17) 0.6811(8) 0.103(5) Uani 1 d . . .
C9 C 0.0833(10) 0.2660(9) 0.6424(6) 0.059(2) Uani 1 d . . .
C10 C 0.0867(10) 0.2324(10) 0.5513(6) 0.063(2) Uani 1 d . . .
H10 H 0.0466 0.2729 0.5116 0.076 Uiso 1 calc R . .
C11 C 0.1469(9) 0.1406(9) 0.5146(6) 0.0544(19) Uani 1 d . . .
C12 C 0.1532(9) 0.1105(10) 0.4189(6) 0.058(2) Uani 1 d . . .
C13 C 0.2237(10) 0.0220(9) 0.4118(7) 0.059(2) Uani 1 d . . .
C14 C 0.2538(8) -0.0015(7) 0.4998(6) 0.0512(18) Uani 1 d . . .
C15 C 0.3218(9) -0.0893(8) 0.5211(6) 0.0531(19) Uani 1 d . . .
H15 H 0.3607 -0.1238 0.4739 0.064 Uiso 1 calc R . .
C16 C 0.3369(8) -0.1297(7) 0.6051(6) 0.0527(19) Uani 1 d . . .
C17 C 0.3938(9) -0.2330(8) 0.6243(7) 0.056(2) Uani 1 d . . .
C18 C 0.3815(9) -0.2481(8) 0.7143(7) 0.057(2) Uani 1 d . . .
C19 C 0.3208(9) -0.1519(8) 0.7501(6) 0.0547(19) Uani 1 d . . .
C20 C 0.2918(10) -0.1331(9) 0.8405(6) 0.058(2) Uani 1 d . . .
H20 H 0.3079 -0.1916 0.8788 0.070 Uiso 1 calc R . .
C21 C 0.2369(12) -0.1050(10) 1.0431(8) 0.075(3) Uani 1 d . . .
H21A H 0.1669 -0.1148 1.0859 0.089 Uiso 1 calc R . .
H21B H 0.2256 -0.1929 1.0137 0.089 Uiso 1 calc R . .
C22 C 0.3657(16) -0.0569(18) 1.0923(11) 0.115(5) Uani 1 d . . .
H22A H 0.4322 -0.0769 1.0561 0.173 Uiso 1 calc R . .
H22B H 0.3596 -0.0997 1.1471 0.173 Uiso 1 calc R . .
H22C H 0.3907 0.0379 1.1063 0.173 Uiso 1 calc R . .
C23 C 0.1395(13) 0.1493(12) 1.0692(7) 0.076(3) Uani 1 d . . .
H23A H 0.1198 0.0851 1.1130 0.114 Uiso 1 calc R . .
H23B H 0.0620 0.1752 1.0579 0.114 Uiso 1 calc R . .
H23C H 0.2131 0.2263 1.0917 0.114 Uiso 1 calc R . .
C26 C -0.028(2) 0.450(2) 0.6242(9) 0.184(13) Uani 1 d . . .
H26A H -0.0252 0.5307 0.6590 0.276 Uiso 1 calc R . .
H26B H -0.1191 0.3995 0.6058 0.276 Uiso 1 calc R . .
H26C H 0.0239 0.4712 0.5720 0.276 Uiso 1 calc R . .
C27 C 0.0950(11) 0.1672(11) 0.3439(7) 0.069(2) Uani 1 d . . .
H27A H 0.0619 0.0982 0.2945 0.083 Uiso 1 calc R . .
H27B H 0.0190 0.1906 0.3661 0.083 Uiso 1 calc R . .
C28 C 0.1893(13) 0.2839(11) 0.3096(9) 0.081(3) Uani 1 d . . .
H28A H 0.2165 0.3557 0.3566 0.122 Uiso 1 calc R . .
H28B H 0.1471 0.3103 0.2602 0.122 Uiso 1 calc R . .
H28C H 0.2665 0.2629 0.2893 0.122 Uiso 1 calc R . .
C29 C 0.2607(13) -0.0388(12) 0.3244(6) 0.074(3) Uani 1 d . . .
H29A H 0.1894 -0.0552 0.2796 0.112 Uiso 1 calc R . .
H29B H 0.2747 -0.1214 0.3347 0.112 Uiso 1 calc R . .
H29C H 0.3415 0.0218 0.3038 0.112 Uiso 1 calc R . .
C30 C 0.4479(10) -0.3111(9) 0.5562(8) 0.067(2) Uani 1 d . . .
H30A H 0.5258 -0.3257 0.5830 0.080 Uiso 1 calc R . .
H30B H 0.4773 -0.2585 0.5057 0.080 Uiso 1 calc R . .
C31 C 0.3480(14) -0.4447(13) 0.5215(12) 0.106(5) Uani 1 d . . .
H31A H 0.3300 -0.5031 0.5689 0.159 Uiso 1 calc R . .
H31B H 0.3845 -0.4833 0.4722 0.159 Uiso 1 calc R . .
H31C H 0.2663 -0.4325 0.5014 0.159 Uiso 1 calc R . .
C32 C 0.4181(14) -0.3462(11) 0.7689(9) 0.083(3) Uani 1 d . . .
H32A H 0.4120 -0.4252 0.7307 0.124 Uiso 1 calc R . .
H32B H 0.3574 -0.3693 0.8167 0.124 Uiso 1 calc R . .
H32C H 0.5080 -0.3064 0.7939 0.124 Uiso 1 calc R . .
C33 C 0.4910(8) 0.5684(8) 0.0723(7) 0.058(2) Uani 1 d D . .
H33A H 0.5488 0.5180 0.0525 0.070 Uiso 1 calc R . .
H33B H 0.5150 0.6010 0.1349 0.070 Uiso 1 calc R . .
C24A C -0.039(3) 0.429(3) 0.8392(16) 0.067(8) Uani 0.48(4) d P A 1
H24A H -0.0703 0.3700 0.8863 0.081 Uiso 0.48(4) calc PR A 1
H24B H -0.1154 0.4435 0.8100 0.081 Uiso 0.48(4) calc PR A 1
C25A C 0.067(4) 0.563(3) 0.877(3) 0.17(2) Uani 0.48(4) d P A 1
H25A H 0.0236 0.6280 0.8919 0.248 Uiso 0.48(4) calc PR A 1
H25B H 0.1317 0.5950 0.8325 0.248 Uiso 0.48(4) calc PR A 1
H25C H 0.1121 0.5496 0.9302 0.248 Uiso 0.48(4) calc PR A 1
C24B C 0.042(3) 0.502(3) 0.8408(17) 0.071(8) Uani 0.52(4) d P A 2
H24C H 0.1007 0.5132 0.8935 0.085 Uiso 0.52(4) calc PR A 2
H24D H 0.0645 0.5838 0.8116 0.085 Uiso 0.52(4) calc PR A 2
C25B C -0.109(4) 0.449(3) 0.863(2) 0.127(15) Uani 0.52(4) d P A 2
H25D H -0.1562 0.3750 0.8207 0.190 Uiso 0.52(4) calc PR A 2
H25E H -0.1476 0.5192 0.8590 0.190 Uiso 0.52(4) calc PR A 2
H25F H -0.1173 0.4214 0.9228 0.190 Uiso 0.52(4) calc PR A 2
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
N3 Fe1 N1 153.9(3) . . ?
N3 Fe1 N2 87.8(3) . . ?
N1 Fe1 N2 86.8(3) . . ?
N3 Fe1 N4 87.0(3) . . ?
N1 Fe1 N4 87.3(3) . . ?
N2 Fe1 N4 155.2(3) . . ?
N3 Fe1 I1 102.55(19) . . ?
N1 Fe1 I1 103.6(2) . . ?
N2 Fe1 I1 101.7(2) . . ?
N4 Fe1 I1 103.0(2) . . ?
C1 N1 C4 104.4(7) . . ?
C1 N1 Fe1 127.6(5) . . ?
C4 N1 Fe1 127.0(5) . . ?
C9 N2 C6 107.5(7) . . ?
C9 N2 Fe1 125.6(5) . . ?
C6 N2 Fe1 125.2(6) . . ?
C11 N3 C14 104.3(7) . . ?
C11 N3 Fe1 127.8(6) . . ?
C14 N3 Fe1 127.0(6) . . ?
C19 N4 C16 106.0(6) . . ?
C19 N4 Fe1 127.3(6) . . ?
C16 N4 Fe1 124.9(5) . . ?
C20 C1 N1 124.1(8) . . ?
C20 C1 C2 126.6(8) . . ?
N1 C1 C2 109.3(7) . . ?
C3 C2 C1 107.7(8) . . ?
C3 C2 C21 129.0(9) . . ?
C1 C2 C21 123.2(8) . . ?
C2 C3 C4 107.4(8) . . ?
C2 C3 C23 127.1(10) . . ?
C4 C3 C23 125.5(9) . . ?
C5 C4 N1 122.3(8) . . ?
C5 C4 C3 126.5(8) . . ?
N1 C4 C3 111.1(8) . . ?
C6 C5 C4 127.7(8) . . ?
C6 C5 H5 116.2 . . ?
C4 C5 H5 116.2 . . ?
C5 C6 N2 124.6(8) . . ?
C5 C6 C7 127.1(8) . . ?
N2 C6 C7 108.2(9) . . ?
C8 C7 C6 107.4(9) . . ?
C8 C7 C24A 126.9(13) . . ?
C6 C7 C24A 122.1(12) . . ?
C8 C7 C24B 124.5(13) . . ?
C6 C7 C24B 124.5(12) . . ?
C24A C7 C24B 34.0(11) . . ?
C7 C8 C9 108.5(9) . . ?
C7 C8 C26 128.6(10) . . ?
C9 C8 C26 123.0(10) . . ?
N2 C9 C10 126.8(7) . . ?
N2 C9 C8 108.4(8) . . ?
C10 C9 C8 124.8(8) . . ?
C9 C10 C11 124.2(8) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
N3 C11 C10 125.2(8) . . ?
N3 C11 C12 111.7(7) . . ?
C10 C11 C12 123.2(8) . . ?
C13 C12 C11 104.8(8) . . ?
C13 C12 C27 128.5(8) . . ?
C11 C12 C27 126.6(8) . . ?
C12 C13 C14 107.1(8) . . ?
C12 C13 C29 125.9(10) . . ?
C14 C13 C29 127.0(8) . . ?
N3 C14 C15 123.3(8) . . ?
N3 C14 C13 112.1(7) . . ?
C15 C14 C13 124.6(7) . . ?
C16 C15 C14 126.5(7) . . ?
C16 C15 H15 116.8 . . ?
C14 C15 H15 116.8 . . ?
C15 C16 N4 124.5(7) . . ?
C15 C16 C17 125.7(7) . . ?
N4 C16 C17 109.7(8) . . ?
C18 C17 C16 106.8(7) . . ?
C18 C17 C30 127.6(8) . . ?
C16 C17 C30 125.5(9) . . ?
C17 C18 C19 106.4(7) . . ?
C17 C18 C32 129.0(8) . . ?
C19 C18 C32 124.6(9) . . ?
N4 C19 C20 124.0(7) . . ?
N4 C19 C18 111.0(8) . . ?
C20 C19 C18 125.0(8) . . ?
C1 C20 C19 127.3(8) . . ?
C1 C20 H20 116.4 . . ?
C19 C20 H20 116.4 . . ?
C22 C21 C2 115.1(10) . . ?
C22 C21 H21A 108.5 . . ?
C2 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C2 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C12 114.4(10) . . ?
C28 C27 H27A 108.7 . . ?
C12 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C12 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C29 H29A 109.5 . . ?
C13 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C13 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C30 C31 114.0(9) . . ?
C17 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C17 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 H32A 109.5 . . ?
C18 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C18 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 C33 Cl2 111.0(7) . . ?
Cl1 C33 H33A 109.4 . . ?
Cl2 C33 H33A 109.4 . . ?
Cl1 C33 H33B 109.4 . . ?
Cl2 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C7 C24A C25A 102(2) . . ?
C7 C24A H24A 111.3 . . ?
C25A C24A H24A 111.3 . . ?
C7 C24A H24B 111.3 . . ?
C25A C24A H24B 111.3 . . ?
H24A C24A H24B 109.2 . . ?
C25B C24B C7 97(2) . . ?
C25B C24B H24C 112.4 . . ?
C7 C24B H24C 112.4 . . ?
C25B C24B H24D 112.4 . . ?
C7 C24B H24D 112.4 . . ?
H24C C24B H24D 109.9 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Fe1 2.6168(13) . ?
Fe1 N3 2.059(7) . ?
Fe1 N1 2.060(7) . ?
Fe1 N2 2.062(6) . ?
Fe1 N4 2.064(6) . ?
Cl1 C33 1.724(9) . ?
Cl2 C33 1.727(9) . ?
N1 C1 1.389(10) . ?
N1 C4 1.398(10) . ?
N2 C9 1.381(11) . ?
N2 C6 1.386(11) . ?
N3 C11 1.367(11) . ?
N3 C14 1.370(10) . ?
N4 C19 1.368(11) . ?
N4 C16 1.385(11) . ?
C1 C20 1.363(12) . ?
C1 C2 1.454(12) . ?
C2 C3 1.335(14) . ?
C2 C21 1.506(13) . ?
C3 C4 1.416(13) . ?
C3 C23 1.503(13) . ?
C4 C5 1.385(13) . ?
C5 C6 1.371(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.471(14) . ?
C7 C8 1.330(17) . ?
C7 C24A 1.55(2) . ?
C7 C24B 1.67(3) . ?
C8 C9 1.457(13) . ?
C8 C26 1.519(15) . ?
C9 C10 1.382(13) . ?
C10 C11 1.410(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.445(13) . ?
C12 C13 1.376(12) . ?
C12 C27 1.523(14) . ?
C13 C14 1.407(14) . ?
C13 C29 1.522(12) . ?
C14 C15 1.401(12) . ?
C15 C16 1.380(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.458(11) . ?
C17 C18 1.369(14) . ?
C17 C30 1.497(12) . ?
C18 C19 1.447(11) . ?
C18 C32 1.512(14) . ?
C19 C20 1.401(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.45(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.454(15) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.513(16) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C24A C25A 1.56(4) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C24B C25B 1.56(4) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Fe1 N1 C1 91.2(9) . . . . ?
N2 Fe1 N1 C1 169.5(8) . . . . ?
N4 Fe1 N1 C1 13.6(8) . . . . ?
I1 Fe1 N1 C1 -89.2(7) . . . . ?
N3 Fe1 N1 C4 -102.4(8) . . . . ?
N2 Fe1 N1 C4 -24.0(7) . . . . ?
N4 Fe1 N1 C4 -179.9(8) . . . . ?
I1 Fe1 N1 C4 77.3(7) . . . . ?
N3 Fe1 N2 C9 -16.9(8) . . . . ?
N1 Fe1 N2 C9 -171.3(8) . . . . ?
N4 Fe1 N2 C9 -94.9(10) . . . . ?
I1 Fe1 N2 C9 85.5(8) . . . . ?
N3 Fe1 N2 C6 180.0(8) . . . . ?
N1 Fe1 N2 C6 25.5(8) . . . . ?
N4 Fe1 N2 C6 102.0(10) . . . . ?
I1 Fe1 N2 C6 -77.7(8) . . . . ?
N1 Fe1 N3 C11 91.9(9) . . . . ?
N2 Fe1 N3 C11 13.8(7) . . . . ?
N4 Fe1 N3 C11 169.6(7) . . . . ?
I1 Fe1 N3 C11 -87.7(7) . . . . ?
N1 Fe1 N3 C14 -101.2(8) . . . . ?
N2 Fe1 N3 C14 -179.3(7) . . . . ?
N4 Fe1 N3 C14 -23.5(6) . . . . ?
I1 Fe1 N3 C14 79.2(6) . . . . ?
N3 Fe1 N4 C19 -171.0(7) . . . . ?
N1 Fe1 N4 C19 -16.5(7) . . . . ?
N2 Fe1 N4 C19 -92.8(10) . . . . ?
I1 Fe1 N4 C19 86.9(7) . . . . ?
N3 Fe1 N4 C16 26.2(7) . . . . ?
N1 Fe1 N4 C16 -179.3(7) . . . . ?
N2 Fe1 N4 C16 104.4(8) . . . . ?
I1 Fe1 N4 C16 -75.9(7) . . . . ?
C4 N1 C1 C20 -178.0(9) . . . . ?
Fe1 N1 C1 C20 -9.1(13) . . . . ?
C4 N1 C1 C2 1.0(10) . . . . ?
Fe1 N1 C1 C2 169.9(6) . . . . ?
C20 C1 C2 C3 176.9(10) . . . . ?
N1 C1 C2 C3 -2.0(11) . . . . ?
C20 C1 C2 C21 -3.2(16) . . . . ?
N1 C1 C2 C21 177.8(9) . . . . ?
C1 C2 C3 C4 2.2(11) . . . . ?
C21 C2 C3 C4 -177.7(10) . . . . ?
C1 C2 C3 C23 -179.3(10) . . . . ?
C21 C2 C3 C23 0.8(18) . . . . ?
C1 N1 C4 C5 -177.5(9) . . . . ?
Fe1 N1 C4 C5 13.5(13) . . . . ?
C1 N1 C4 C3 0.3(10) . . . . ?
Fe1 N1 C4 C3 -168.6(6) . . . . ?
C2 C3 C4 C5 176.1(10) . . . . ?
C23 C3 C4 C5 -2.4(17) . . . . ?
C2 C3 C4 N1 -1.6(11) . . . . ?
C23 C3 C4 N1 179.8(9) . . . . ?
N1 C4 C5 C6 6.4(17) . . . . ?
C3 C4 C5 C6 -171.1(11) . . . . ?
C4 C5 C6 N2 -4.2(18) . . . . ?
C4 C5 C6 C7 174.0(13) . . . . ?
C9 N2 C6 C5 176.8(10) . . . . ?
Fe1 N2 C6 C5 -17.5(15) . . . . ?
C9 N2 C6 C7 -1.7(13) . . . . ?
Fe1 N2 C6 C7 163.9(9) . . . . ?
C5 C6 C7 C8 -176.9(14) . . . . ?
N2 C6 C7 C8 1.6(18) . . . . ?
C5 C6 C7 C24A -17(3) . . . . ?
N2 C6 C7 C24A 161.6(18) . . . . ?
C5 C6 C7 C24B 24(3) . . . . ?
N2 C6 C7 C24B -157.6(16) . . . . ?
C6 C7 C8 C9 -0.8(19) . . . . ?
C24A C7 C8 C9 -159.5(19) . . . . ?
C24B C7 C8 C9 158.4(16) . . . . ?
C6 C7 C8 C26 179(2) . . . . ?
C24A C7 C8 C26 20(4) . . . . ?
C24B C7 C8 C26 -22(3) . . . . ?
C6 N2 C9 C10 -177.9(10) . . . . ?
Fe1 N2 C9 C10 16.5(15) . . . . ?
C6 N2 C9 C8 1.3(13) . . . . ?
Fe1 N2 C9 C8 -164.3(9) . . . . ?
C7 C8 C9 N2 -0.3(18) . . . . ?
C26 C8 C9 N2 -179.6(17) . . . . ?
C7 C8 C9 C10 178.9(13) . . . . ?
C26 C8 C9 C10 0(2) . . . . ?
N2 C9 C10 C11 -5.6(17) . . . . ?
C8 C9 C10 C11 175.4(12) . . . . ?
C14 N3 C11 C10 -178.3(9) . . . . ?
Fe1 N3 C11 C10 -9.0(13) . . . . ?
C14 N3 C11 C12 1.0(10) . . . . ?
Fe1 N3 C11 C12 170.3(6) . . . . ?
C9 C10 C11 N3 1.4(16) . . . . ?
C9 C10 C11 C12 -177.8(10) . . . . ?
N3 C11 C12 C13 -1.7(11) . . . . ?
C10 C11 C12 C13 177.6(9) . . . . ?
N3 C11 C12 C27 178.9(9) . . . . ?
C10 C11 C12 C27 -1.7(16) . . . . ?
C11 C12 C13 C14 1.7(10) . . . . ?
C27 C12 C13 C14 -179.0(10) . . . . ?
C11 C12 C13 C29 -178.6(10) . . . . ?
C27 C12 C13 C29 0.7(17) . . . . ?
C11 N3 C14 C15 -179.3(8) . . . . ?
Fe1 N3 C14 C15 11.4(11) . . . . ?
C11 N3 C14 C13 0.1(9) . . . . ?
Fe1 N3 C14 C13 -169.3(6) . . . . ?
C12 C13 C14 N3 -1.2(11) . . . . ?
C29 C13 C14 N3 179.1(9) . . . . ?
C12 C13 C14 C15 178.1(8) . . . . ?
C29 C13 C14 C15 -1.5(15) . . . . ?
N3 C14 C15 C16 9.0(14) . . . . ?
C13 C14 C15 C16 -170.2(9) . . . . ?
C14 C15 C16 N4 -5.4(14) . . . . ?
C14 C15 C16 C17 172.1(8) . . . . ?
C19 N4 C16 C15 176.2(8) . . . . ?
Fe1 N4 C16 C15 -17.9(12) . . . . ?
C19 N4 C16 C17 -1.6(9) . . . . ?
Fe1 N4 C16 C17 164.2(6) . . . . ?
C15 C16 C17 C18 -175.8(9) . . . . ?
N4 C16 C17 C18 2.0(10) . . . . ?
C15 C16 C17 C30 1.3(14) . . . . ?
N4 C16 C17 C30 179.1(8) . . . . ?
C16 C17 C18 C19 -1.5(10) . . . . ?
C30 C17 C18 C19 -178.5(9) . . . . ?
C16 C17 C18 C32 176.8(10) . . . . ?
C30 C17 C18 C32 -0.2(17) . . . . ?
C16 N4 C19 C20 -179.5(9) . . . . ?
Fe1 N4 C19 C20 15.1(13) . . . . ?
C16 N4 C19 C18 0.7(10) . . . . ?
Fe1 N4 C19 C18 -164.7(6) . . . . ?
C17 C18 C19 N4 0.6(10) . . . . ?
C32 C18 C19 N4 -177.8(10) . . . . ?
C17 C18 C19 C20 -179.3(9) . . . . ?
C32 C18 C19 C20 2.3(15) . . . . ?
N1 C1 C20 C19 1.1(16) . . . . ?
C2 C1 C20 C19 -177.7(10) . . . . ?
N4 C19 C20 C1 -4.3(16) . . . . ?
C18 C19 C20 C1 175.5(9) . . . . ?
C3 C2 C21 C22 -85.0(15) . . . . ?
C1 C2 C21 C22 95.1(14) . . . . ?
C13 C12 C27 C28 -85.0(14) . . . . ?
C11 C12 C27 C28 94.2(12) . . . . ?
C18 C17 C30 C31 80.8(14) . . . . ?
C16 C17 C30 C31 -95.6(13) . . . . ?
C8 C7 C24A C25A -105(3) . . . . ?
C6 C7 C24A C25A 99(3) . . . . ?
C24B C7 C24A C25A -6(3) . . . . ?
C8 C7 C24B C25B 98(2) . . . . ?
C6 C7 C24B C25B -107(2) . . . . ?
C24A C7 C24B C25B -9(2) . . . . ?
