#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:48:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179264 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/84/4318484.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_4318484
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 H37 Cl3 F Fe N4'
_chemical_formula_weight         670.87
_chemical_name_common            corrphycene
_chemical_name_systematic
; 
Fluoro[(2,7,12,17-tetraethyl-3,6,11,18-
tetramethylcorrphycenato)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                113.431(6)
_cell_angle_beta                 104.0410(10)
_cell_angle_gamma                102.837(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8966(8)
_cell_length_b                   12.1945(4)
_cell_length_c                   13.3152(11)
_cell_measurement_reflns_used    13248
_cell_measurement_temperature    298
_cell_measurement_theta_max      54.8
_cell_measurement_theta_min      3.9
_cell_volume                     1605.5(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12085
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSCOR(Higashi et al., 1968)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.312
_refine_ls_extinction_coef       0.200(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7259
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0840
_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)+(0.1519P)²+0.2323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2304
_reflns_number_gt                5832
_reflns_number_total             7259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0256866_s1_03.cif
_cod_data_source_block           '[Fe(EtioCn)F]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1605.48(21)
_cod_database_code               4318484
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.07905(4) 0.25469(4) 0.18711(4) 0.0621(2) Uani 1 1 d . . .
C33A C 0.4851(8) 0.4402(8) 0.2887(8) 0.159(3) Uani 0.486(7) 1 d PD A 1
H33A H 0.4018 0.4230 0.2916 0.191 Uiso 0.486(7) 1 calc PR A 1
Cl1A Cl 0.5173(13) 0.5411(11) 0.2394(10) 0.308(7) Uani 0.486(7) 1 d PD A 1
Cl2A Cl 0.6111(6) 0.5197(8) 0.4395(5) 0.207(3) Uani 0.486(7) 1 d PD A 1
Cl3A Cl 0.5103(5) 0.3000(5) 0.2107(6) 0.177(2) Uani 0.486(7) 1 d PD A 1
C33B C 0.4851(8) 0.4402(8) 0.2887(8) 0.159(3) Uani 0.514(7) 1 d PD A 2
H33B H 0.4207 0.4718 0.3093 0.191 Uiso 0.514(7) 1 calc PR A 2
Cl1B Cl 0.6084(7) 0.5586(5) 0.3242(13) 0.347(9) Uani 0.514(7) 1 d PD A 2
Cl2B Cl 0.4910(8) 0.3278(9) 0.3205(12) 0.335(8) Uani 0.514(7) 1 d PD A 2
Cl3B Cl 0.4388(9) 0.3521(8) 0.1290(8) 0.267(5) Uani 0.514(7) 1 d PD A 2
F1 F 0.21633(18) 0.4166(2) 0.26587(18) 0.0804(5) Uani 1 1 d . . .
N1 N 0.1137(2) 0.1530(2) 0.0436(2) 0.0688(6) Uani 1 1 d . . .
N2 N 0.1581(3) 0.1374(3) 0.2249(3) 0.0720(6) Uani 1 1 d . . .
N3 N 0.0103(2) 0.2631(3) 0.3166(2) 0.0668(6) Uani 1 1 d . . .
N4 N -0.0445(2) 0.2888(2) 0.0779(2) 0.0646(6) Uani 1 1 d . . .
C1 C 0.0941(3) 0.1560(3) -0.0596(3) 0.0700(7) Uani 1 1 d . . .
C2 C 0.1614(3) 0.0879(3) -0.1197(3) 0.0753(8) Uani 1 1 d . . .
C3 C 0.2193(3) 0.0445(3) -0.0517(3) 0.0791(9) Uani 1 1 d . . .
C4 C 0.1885(3) 0.0866(3) 0.0514(3) 0.0722(8) Uani 1 1 d . . .
C5 C 0.2153(3) 0.0786(3) 0.1565(3) 0.0723(8) Uani 1 1 d . . .
C6 C 0.2860(4) 0.0244(4) 0.2127(4) 0.0853(10) Uani 1 1 d . . .
C7 C 0.2667(4) 0.0504(4) 0.3157(4) 0.0884(10) Uani 1 1 d . . .
C8 C 0.1865(3) 0.1219(3) 0.3222(3) 0.0772(8) Uani 1 1 d . . .
C9 C 0.1389(3) 0.1684(4) 0.4062(3) 0.0805(9) Uani 1 1 d . . .
H9 H 0.1639 0.1568 0.4719 0.097 Uiso 1 1 calc R . .
C10 C 0.0562(3) 0.2317(3) 0.4020(3) 0.0734(8) Uani 1 1 d . . .
C11 C 0.0032(4) 0.2686(4) 0.4889(3) 0.0804(9) Uani 1 1 d . . .
C12 C -0.0745(3) 0.3233(4) 0.4577(3) 0.0762(8) Uani 1 1 d . . .
C13 C -0.0700(3) 0.3212(3) 0.3505(3) 0.0678(7) Uani 1 1 d . . .
C14 C -0.1383(3) 0.3747(3) 0.2981(3) 0.0749(8) Uani 1 1 d . . .
H14 H -0.1841 0.4096 0.3411 0.090 Uiso 1 1 calc R . .
C15 C -0.1570(3) 0.3902(4) 0.2001(3) 0.0767(8) Uani 1 1 d . . .
H15 H -0.2097 0.4357 0.1962 0.092 Uiso 1 1 calc R . .
C16 C -0.1196(3) 0.3573(3) 0.1048(3) 0.0683(7) Uani 1 1 d . . .
C17 C -0.1625(3) 0.3915(3) 0.0151(3) 0.0755(8) Uani 1 1 d . . .
C18 C -0.1162(3) 0.3422(3) -0.0673(3) 0.0737(8) Uani 1 1 d . . .
C19 C -0.0425(3) 0.2789(3) -0.0288(3) 0.0689(7) Uani 1 1 d . . .
C20 C 0.0217(3) 0.2171(3) -0.0921(3) 0.0730(8) Uani 1 1 d . . .
H20 H 0.0146 0.2177 -0.1630 0.088 Uiso 1 1 calc R . .
C21 C 0.1686(4) 0.0757(4) -0.2337(4) 0.0927(11) Uani 1 1 d . . .
H21A H 0.0953 0.0838 -0.2770 0.111 Uiso 1 1 calc R . .
H21B H 0.1686 -0.0089 -0.2804 0.111 Uiso 1 1 calc R . .
C22 C 0.2824(6) 0.1747(6) -0.2182(5) 0.1218(17) Uani 1 1 d . . .
H22A H 0.2804 0.2586 -0.1763 0.183 Uiso 1 1 calc R . .
H22B H 0.2839 0.1603 -0.2941 0.183 Uiso 1 1 calc R . .
H22C H 0.3554 0.1682 -0.1744 0.183 Uiso 1 1 calc R . .
C23 C 0.3022(4) -0.0297(4) -0.0786(5) 0.1009(13) Uani 1 1 d . . .
H23A H 0.2959 -0.0563 -0.1586 0.151 Uiso 1 1 calc R . .
H23B H 0.2776 -0.1037 -0.0682 0.151 Uiso 1 1 calc R . .
H23C H 0.3864 0.0232 -0.0264 0.151 Uiso 1 1 calc R . .
C24 C 0.3684(5) -0.0437(5) 0.1714(5) 0.1079(14) Uani 1 1 d . . .
H24A H 0.4077 -0.0654 0.2291 0.162 Uiso 1 1 calc R . .
H24B H 0.4306 0.0108 0.1605 0.162 Uiso 1 1 calc R . .
H24C H 0.3200 -0.1204 0.0981 0.162 Uiso 1 1 calc R . .
C25 C 0.3165(5) 0.0131(5) 0.4077(5) 0.1079(14) Uani 1 1 d . . .
H25A H 0.2509 -0.0142 0.4333 0.129 Uiso 1 1 calc R . .
H25B H 0.3422 -0.0587 0.3730 0.129 Uiso 1 1 calc R . .
C26 C 0.4211(6) 0.1178(7) 0.5094(6) 0.142(2) Uani 1 1 d . . .
H26A H 0.4875 0.1432 0.4849 0.214 Uiso 1 1 calc R . .
H26B H 0.4490 0.0901 0.5660 0.214 Uiso 1 1 calc R . .
H26C H 0.3961 0.1890 0.5444 0.214 Uiso 1 1 calc R . .
C27 C 0.0301(5) 0.2478(6) 0.5942(4) 0.1105(15) Uani 1 1 d . . .
H27A H -0.0288 0.2652 0.6306 0.166 Uiso 1 1 calc R . .
H27B H 0.1124 0.3042 0.6495 0.166 Uiso 1 1 calc R . .
H27C H 0.0241 0.1607 0.5701 0.166 Uiso 1 1 calc R . .
C28 C -0.1546(4) 0.3712(5) 0.5199(4) 0.0912(11) Uani 1 1 d . . .
H28A H -0.1704 0.4393 0.5054 0.109 Uiso 1 1 calc R . .
H28B H -0.1114 0.4070 0.6039 0.109 Uiso 1 1 calc R . .
C29 C -0.2756(5) 0.2688(6) 0.4817(6) 0.1237(18) Uani 1 1 d . . .
H29A H -0.3216 0.2374 0.3997 0.186 Uiso 1 1 calc R . .
H29B H -0.3225 0.3033 0.5272 0.186 Uiso 1 1 calc R . .
H29C H -0.2606 0.1999 0.4935 0.186 Uiso 1 1 calc R . .
C30 C -0.2469(4) 0.4662(4) 0.0127(4) 0.0914(10) Uani 1 1 d . . .
H30A H -0.2311 0.5107 -0.0316 0.110 Uiso 1 1 calc R . .
H30B H -0.2300 0.5297 0.0924 0.110 Uiso 1 1 calc R . .
C31 C -0.3819(5) 0.3779(6) -0.0435(6) 0.1293(19) Uani 1 1 d . . .
H31A H -0.4006 0.3201 -0.1247 0.194 Uiso 1 1 calc R . .
H31B H -0.4343 0.4279 -0.0389 0.194 Uiso 1 1 calc R . .
H31C H -0.3962 0.3299 -0.0027 0.194 Uiso 1 1 calc R . .
C32 C -0.1357(4) 0.3512(4) -0.1781(4) 0.0925(11) Uani 1 1 d . . .
H32A H -0.1821 0.2677 -0.2446 0.139 Uiso 1 1 calc R . .
H32B H -0.0567 0.3846 -0.1820 0.139 Uiso 1 1 calc R . .
H32C H -0.1808 0.4073 -0.1791 0.139 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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
F1 Fe1 N1 102.39(10) . . ?
F1 Fe1 N2 103.10(10) . . ?
N1 Fe1 N2 73.92(11) . . ?
F1 Fe1 N4 100.06(10) . . ?
N1 Fe1 N4 86.16(11) . . ?
N2 Fe1 N4 152.11(12) . . ?
F1 Fe1 N3 102.68(10) . . ?
N1 Fe1 N3 150.44(11) . . ?
N2 Fe1 N3 85.35(11) . . ?
N4 Fe1 N3 104.54(10) . . ?
Cl1A C33A Cl3A 111.3(7) . . ?
Cl1A C33A Cl2A 103.6(7) . . ?
Cl3A C33A Cl2A 103.9(5) . . ?
Cl1A C33A H33A 112.5 . . ?
Cl3A C33A H33A 112.5 . . ?
Cl2A C33A H33A 112.5 . . ?
C4 N1 C1 108.3(3) . . ?
C4 N1 Fe1 119.4(2) . . ?
C1 N1 Fe1 131.0(2) . . ?
C5 N2 C8 108.3(3) . . ?
C5 N2 Fe1 119.0(2) . . ?
C8 N2 Fe1 131.5(2) . . ?
C10 N3 C13 105.3(3) . . ?
C10 N3 Fe1 124.8(2) . . ?
C13 N3 Fe1 128.9(2) . . ?
C16 N4 C19 104.7(3) . . ?
C16 N4 Fe1 128.3(2) . . ?
C19 N4 Fe1 124.6(2) . . ?
N1 C1 C20 121.9(3) . . ?
N1 C1 C2 108.5(3) . . ?
C20 C1 C2 129.7(3) . . ?
C3 C2 C1 107.3(3) . . ?
C3 C2 C21 128.0(3) . . ?
C1 C2 C21 124.6(4) . . ?
C2 C3 C4 106.6(3) . . ?
C2 C3 C23 125.9(4) . . ?
C4 C3 C23 127.4(4) . . ?
N1 C4 C5 112.8(3) . . ?
N1 C4 C3 109.2(3) . . ?
C5 C4 C3 138.0(3) . . ?
N2 C5 C4 112.4(3) . . ?
N2 C5 C6 109.3(3) . . ?
C4 C5 C6 138.3(3) . . ?
C7 C6 C5 106.6(3) . . ?
C7 C6 C24 125.7(4) . . ?
C5 C6 C24 127.7(4) . . ?
C6 C7 C8 106.7(3) . . ?
C6 C7 C25 129.1(4) . . ?
C8 C7 C25 124.2(4) . . ?
N2 C8 C9 121.5(3) . . ?
N2 C8 C7 109.1(3) . . ?
C9 C8 C7 129.3(4) . . ?
C8 C9 C10 125.3(3) . . ?
C8 C9 H9 117.4 . . ?
C10 C9 H9 117.4 . . ?
N3 C10 C9 127.5(3) . . ?
N3 C10 C11 110.7(3) . . ?
C9 C10 C11 121.8(3) . . ?
C12 C11 C10 107.0(3) . . ?
C12 C11 C27 127.5(4) . . ?
C10 C11 C27 125.5(4) . . ?
C11 C12 C13 107.4(3) . . ?
C11 C12 C28 125.9(3) . . ?
C13 C12 C28 126.7(3) . . ?
N3 C13 C14 129.5(3) . . ?
N3 C13 C12 109.6(3) . . ?
C14 C13 C12 120.9(3) . . ?
C15 C14 C13 137.1(3) . . ?
C15 C14 H14 111.5 . . ?
C13 C14 H14 111.5 . . ?
C14 C15 C16 137.9(3) . . ?
C14 C15 H15 111.1 . . ?
C16 C15 H15 111.1 . . ?
N4 C16 C15 128.7(3) . . ?
N4 C16 C17 110.1(3) . . ?
C15 C16 C17 121.1(3) . . ?
C18 C17 C16 107.6(3) . . ?
C18 C17 C30 126.2(3) . . ?
C16 C17 C30 126.2(3) . . ?
C17 C18 C19 106.8(3) . . ?
C17 C18 C32 127.5(3) . . ?
C19 C18 C32 125.7(3) . . ?
N4 C19 C20 126.2(3) . . ?
N4 C19 C18 110.7(3) . . ?
C20 C19 C18 123.1(3) . . ?
C1 C20 C19 125.7(3) . . ?
C1 C20 H20 117.1 . . ?
C19 C20 H20 117.1 . . ?
C2 C21 C22 113.0(4) . . ?
C2 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C2 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
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 . . ?
C6 C24 H24A 109.5 . . ?
C6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C7 112.4(5) . . ?
C26 C25 H25A 109.1 . . ?
C7 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C7 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 C29 112.5(4) . . ?
C12 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C12 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C30 C31 110.6(4) . . ?
C17 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C17 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
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 . . ?
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
Fe1 F1 1.938(2) . ?
Fe1 N1 2.021(3) . ?
Fe1 N2 2.031(3) . ?
Fe1 N4 2.041(3) . ?
Fe1 N3 2.057(3) . ?
C33A Cl1A 1.627(10) . ?
C33A Cl3A 1.749(10) . ?
C33A Cl2A 1.888(10) . ?
C33A H33A 0.9800 . ?
N1 C4 1.342(4) . ?
N1 C1 1.354(4) . ?
N2 C5 1.345(4) . ?
N2 C8 1.355(5) . ?
N3 C10 1.369(4) . ?
N3 C13 1.369(4) . ?
N4 C16 1.368(4) . ?
N4 C19 1.384(4) . ?
C1 C20 1.359(5) . ?
C1 C2 1.431(4) . ?
C2 C3 1.349(6) . ?
C2 C21 1.490(5) . ?
C3 C4 1.432(5) . ?
C3 C23 1.493(5) . ?
C4 C5 1.405(5) . ?
C5 C6 1.427(5) . ?
C6 C7 1.370(6) . ?
C6 C24 1.487(5) . ?
C7 C8 1.424(5) . ?
C7 C25 1.505(6) . ?
C8 C9 1.356(5) . ?
C9 C10 1.382(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.416(5) . ?
C11 C12 1.335(5) . ?
C11 C27 1.494(5) . ?
C12 C13 1.431(5) . ?
C12 C28 1.477(5) . ?
C13 C14 1.377(5) . ?
C14 C15 1.365(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.433(5) . ?
C17 C18 1.336(5) . ?
C17 C30 1.502(5) . ?
C18 C19 1.423(5) . ?
C18 C32 1.489(5) . ?
C19 C20 1.387(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.508(6) . ?
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 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.454(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
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 C29 1.494(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.519(7) . ?
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 . ?
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
F1 Fe1 N1 C4 86.7(2) . . . . ?
N2 Fe1 N1 C4 -13.6(2) . . . . ?
N4 Fe1 N1 C4 -173.9(2) . . . . ?
N3 Fe1 N1 C4 -60.8(3) . . . . ?
F1 Fe1 N1 C1 -78.8(3) . . . . ?
N2 Fe1 N1 C1 -179.0(3) . . . . ?
N4 Fe1 N1 C1 20.7(3) . . . . ?
N3 Fe1 N1 C1 133.8(3) . . . . ?
F1 Fe1 N2 C5 -85.1(3) . . . . ?
N1 Fe1 N2 C5 14.3(2) . . . . ?
N4 Fe1 N2 C5 60.3(4) . . . . ?
N3 Fe1 N2 C5 173.0(3) . . . . ?
F1 Fe1 N2 C8 80.6(3) . . . . ?
N1 Fe1 N2 C8 179.9(3) . . . . ?
N4 Fe1 N2 C8 -134.0(3) . . . . ?
N3 Fe1 N2 C8 -21.4(3) . . . . ?
F1 Fe1 N3 C10 -83.6(3) . . . . ?
N1 Fe1 N3 C10 63.9(4) . . . . ?
N2 Fe1 N3 C10 18.8(3) . . . . ?
N4 Fe1 N3 C10 172.3(3) . . . . ?
F1 Fe1 N3 C13 82.8(3) . . . . ?
N1 Fe1 N3 C13 -129.8(3) . . . . ?
N2 Fe1 N3 C13 -174.8(3) . . . . ?
N4 Fe1 N3 C13 -21.3(3) . . . . ?
F1 Fe1 N4 C16 -78.8(3) . . . . ?
N1 Fe1 N4 C16 179.3(3) . . . . ?
N2 Fe1 N4 C16 135.4(3) . . . . ?
N3 Fe1 N4 C16 27.3(3) . . . . ?
F1 Fe1 N4 C19 81.2(2) . . . . ?
N1 Fe1 N4 C19 -20.8(2) . . . . ?
N2 Fe1 N4 C19 -64.7(4) . . . . ?
N3 Fe1 N4 C19 -172.8(2) . . . . ?
C4 N1 C1 C20 -179.8(3) . . . . ?
Fe1 N1 C1 C20 -13.2(5) . . . . ?
C4 N1 C1 C2 -0.4(4) . . . . ?
Fe1 N1 C1 C2 166.3(2) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
C20 C1 C2 C3 179.9(3) . . . . ?
N1 C1 C2 C21 -176.7(3) . . . . ?
C20 C1 C2 C21 2.7(6) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C21 C2 C3 C4 176.6(3) . . . . ?
C1 C2 C3 C23 -178.8(3) . . . . ?
C21 C2 C3 C23 -1.7(6) . . . . ?
C1 N1 C4 C5 179.6(3) . . . . ?
Fe1 N1 C4 C5 11.2(4) . . . . ?
C1 N1 C4 C3 0.1(4) . . . . ?
Fe1 N1 C4 C3 -168.4(2) . . . . ?
C2 C3 C4 N1 0.2(4) . . . . ?
C23 C3 C4 N1 178.5(3) . . . . ?
C2 C3 C4 C5 -179.1(4) . . . . ?
C23 C3 C4 C5 -0.8(7) . . . . ?
C8 N2 C5 C4 178.4(3) . . . . ?
Fe1 N2 C5 C4 -12.9(4) . . . . ?
C8 N2 C5 C6 -1.1(4) . . . . ?
Fe1 N2 C5 C6 167.6(2) . . . . ?
N1 C4 C5 N2 1.1(4) . . . . ?
C3 C4 C5 N2 -179.5(4) . . . . ?
N1 C4 C5 C6 -179.6(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
N2 C5 C6 C7 1.3(4) . . . . ?
C4 C5 C6 C7 -178.0(4) . . . . ?
N2 C5 C6 C24 -176.8(4) . . . . ?
C4 C5 C6 C24 3.9(7) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C24 C6 C7 C8 177.2(4) . . . . ?
C5 C6 C7 C25 178.6(4) . . . . ?
C24 C6 C7 C25 -3.2(7) . . . . ?
C5 N2 C8 C9 -178.2(3) . . . . ?
Fe1 N2 C8 C9 15.0(5) . . . . ?
C5 N2 C8 C7 0.5(4) . . . . ?
Fe1 N2 C8 C7 -166.3(3) . . . . ?
C6 C7 C8 N2 0.4(4) . . . . ?
C25 C7 C8 N2 -179.3(4) . . . . ?
C6 C7 C8 C9 178.9(4) . . . . ?
C25 C7 C8 C9 -0.7(7) . . . . ?
N2 C8 C9 C10 1.8(6) . . . . ?
C7 C8 C9 C10 -176.6(4) . . . . ?
C13 N3 C10 C9 178.3(4) . . . . ?
Fe1 N3 C10 C9 -12.6(5) . . . . ?
C13 N3 C10 C11 0.9(4) . . . . ?
Fe1 N3 C10 C11 169.9(2) . . . . ?
C8 C9 C10 N3 -2.3(6) . . . . ?
C8 C9 C10 C11 174.9(4) . . . . ?
N3 C10 C11 C12 -0.4(4) . . . . ?
C9 C10 C11 C12 -178.1(4) . . . . ?
N3 C10 C11 C27 179.1(4) . . . . ?
C9 C10 C11 C27 1.4(6) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C27 C11 C12 C13 -179.7(4) . . . . ?
C10 C11 C12 C28 177.1(4) . . . . ?
C27 C11 C12 C28 -2.4(7) . . . . ?
C10 N3 C13 C14 177.8(3) . . . . ?
Fe1 N3 C13 C14 9.4(5) . . . . ?
C10 N3 C13 C12 -1.0(4) . . . . ?
Fe1 N3 C13 C12 -169.4(2) . . . . ?
C11 C12 C13 N3 0.7(4) . . . . ?
C28 C12 C13 N3 -176.5(4) . . . . ?
C11 C12 C13 C14 -178.1(3) . . . . ?
C28 C12 C13 C14 4.6(6) . . . . ?
N3 C13 C14 C15 1.4(7) . . . . ?
C12 C13 C14 C15 -179.9(4) . . . . ?
C13 C14 C15 C16 2.2(8) . . . . ?
C19 N4 C16 C15 177.2(3) . . . . ?
Fe1 N4 C16 C15 -19.7(5) . . . . ?
C19 N4 C16 C17 -0.9(3) . . . . ?
Fe1 N4 C16 C17 162.2(2) . . . . ?
C14 C15 C16 N4 1.3(7) . . . . ?
C14 C15 C16 C17 179.2(4) . . . . ?
N4 C16 C17 C18 1.2(4) . . . . ?
C15 C16 C17 C18 -177.0(3) . . . . ?
N4 C16 C17 C30 179.7(3) . . . . ?
C15 C16 C17 C30 1.5(6) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C30 C17 C18 C19 -179.5(4) . . . . ?
C16 C17 C18 C32 179.5(4) . . . . ?
C30 C17 C18 C32 1.0(6) . . . . ?
C16 N4 C19 C20 -180.0(3) . . . . ?
Fe1 N4 C19 C20 16.2(5) . . . . ?
C16 N4 C19 C18 0.2(4) . . . . ?
Fe1 N4 C19 C18 -163.6(2) . . . . ?
C17 C18 C19 N4 0.5(4) . . . . ?
C32 C18 C19 N4 -180.0(3) . . . . ?
C17 C18 C19 C20 -179.3(3) . . . . ?
C32 C18 C19 C20 0.2(6) . . . . ?
N1 C1 C20 C19 -2.1(5) . . . . ?
C2 C1 C20 C19 178.6(3) . . . . ?
N4 C19 C20 C1 -0.2(6) . . . . ?
C18 C19 C20 C1 179.6(3) . . . . ?
C3 C2 C21 C22 -81.4(5) . . . . ?
C1 C2 C21 C22 95.2(5) . . . . ?
C6 C7 C25 C26 100.9(6) . . . . ?
C8 C7 C25 C26 -79.5(6) . . . . ?
C11 C12 C28 C29 -85.7(5) . . . . ?
C13 C12 C28 C29 91.1(5) . . . . ?
C18 C17 C30 C31 91.9(5) . . . . ?
C16 C17 C30 C31 -86.3(5) . . . . ?
