#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:20:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179105 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306755.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_4306755
loop_
_publ_author_name
'Manas K. Panda'
'Alex John'
'Mobin M. Shaikh'
'Prasenjit Ghosh'
_publ_section_title
;
Mimicking the Intradiol Catechol Cleavage Activity of Catechol Dioxygenase
by High-Spin Iron(III) Complexes of a New Class of a Facially Bound [N2O]
Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11847
_journal_page_last               11856
_journal_paper_doi               10.1021/ic801576f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C36 H45 Cl6 Fe2 N7 O2'
_chemical_formula_weight         932.19
_chemical_name_systematic
;
 ?
;
_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                101.447(13)
_cell_angle_beta                 100.942(11)
_cell_angle_gamma                90.838(16)
_cell_formula_units_Z            2
_cell_length_a                   7.8695(14)
_cell_length_b                   16.029(4)
_cell_length_c                   17.5047(17)
_cell_measurement_reflns_used    12621
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.9996
_cell_measurement_theta_min      2.9828
_cell_volume                     2121.6(7)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20006
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.8 (release 17-03-2006 CrysAlis171 .NET)
(compiled Mar 17 2006,10:57:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0805P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                5642
_reflns_number_total             7433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801576f_si_001_3.cif
_cod_data_source_block           pg049a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2121.7(6)
_cod_database_code               4306755
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 0.63428(6) 0.56211(3) 0.16743(3) 0.02211(14) Uani 1 1 d . . .
Fe2 Fe 0.56513(6) 0.06386(3) 0.16566(3) 0.02166(14) Uani 1 1 d . . .
Cl1 Cl 0.82361(12) 0.52380(6) 0.08239(5) 0.0315(2) Uani 1 1 d . . .
Cl2 Cl 0.79691(11) 0.66569(5) 0.26263(5) 0.0286(2) Uani 1 1 d . . .
Cl3 Cl 0.47570(12) 0.64706(5) 0.09000(5) 0.0288(2) Uani 1 1 d . . .
Cl4 Cl 0.29780(11) 0.02365(6) 0.08536(5) 0.0306(2) Uani 1 1 d . . .
Cl5 Cl 0.49227(11) 0.16573(5) 0.26339(5) 0.0275(2) Uani 1 1 d . . .
Cl6 Cl 0.65787(12) 0.15060(5) 0.08863(5) 0.0279(2) Uani 1 1 d . . .
O1 O 0.7222(3) 0.46735(14) 0.22815(13) 0.0233(5) Uani 1 1 d . . .
O2 O 0.5301(3) -0.03244(14) 0.22775(13) 0.0231(5) Uani 1 1 d . . .
N1 N 0.4285(4) 0.56198(17) 0.23849(16) 0.0221(6) Uani 1 1 d . . .
N2 N 0.4567(4) 0.45053(18) 0.10173(17) 0.0222(6) Uani 1 1 d . . .
N3 N 0.7258(4) 0.32624(19) 0.22846(17) 0.0263(7) Uani 1 1 d . . .
N4 N 0.8348(4) 0.06322(18) 0.23412(15) 0.0219(6) Uani 1 1 d . . .
N5 N 0.6758(4) -0.04628(18) 0.09845(17) 0.0220(6) Uani 1 1 d . . .
N6 N 0.5392(4) -0.1720(2) 0.23111(18) 0.0286(7) Uani 1 1 d . . .
C1 C 0.4366(5) 0.6064(2) 0.31287(19) 0.0259(8) Uani 1 1 d . . .
H1 H 0.5316 0.6441 0.3364 0.031 Uiso 1 1 calc R . .
C2 C 0.3091(5) 0.5979(2) 0.3556(2) 0.0298(8) Uani 1 1 d . . .
H2 H 0.3183 0.6295 0.4070 0.036 Uiso 1 1 calc R . .
C3 C 0.1660(5) 0.5414(3) 0.3207(2) 0.0368(9) Uani 1 1 d . . .
H3 H 0.0790 0.5346 0.3486 0.044 Uiso 1 1 calc R . .
C4 C 0.1559(5) 0.4956(2) 0.2436(2) 0.0302(8) Uani 1 1 d . . .
H4 H 0.0617 0.4578 0.2189 0.036 Uiso 1 1 calc R . .
C5 C 0.2898(4) 0.5072(2) 0.2036(2) 0.0249(8) Uani 1 1 d . . .
C6 C 0.2817(4) 0.4631(2) 0.1194(2) 0.0260(8) Uani 1 1 d . . .
H6A H 0.2194 0.4081 0.1096 0.031 Uiso 1 1 calc R . .
H6B H 0.2186 0.4967 0.0842 0.031 Uiso 1 1 calc R . .
C7 C 0.5353(5) 0.3715(2) 0.1204(2) 0.0274(8) Uani 1 1 d . . .
H7A H 0.5905 0.3446 0.0775 0.033 Uiso 1 1 calc R . .
H7B H 0.4452 0.3319 0.1251 0.033 Uiso 1 1 calc R . .
C8 C 0.6676(4) 0.3915(2) 0.19721(19) 0.0223(7) Uani 1 1 d . . .
C9 C 0.8550(5) 0.3346(2) 0.3011(2) 0.0264(8) Uani 1 1 d . . .
C10 C 0.8113(5) 0.3695(2) 0.3737(2) 0.0320(9) Uani 1 1 d . . .
C11 C 0.6314(6) 0.3995(3) 0.3787(2) 0.0411(10) Uani 1 1 d . . .
H11A H 0.6149 0.4503 0.3576 0.062 Uiso 1 1 calc R . .
H11B H 0.6188 0.4114 0.4333 0.062 Uiso 1 1 calc R . .
H11C H 0.5465 0.3558 0.3485 0.062 Uiso 1 1 calc R . .
C12 C 0.9376(6) 0.3755(3) 0.4424(2) 0.0404(10) Uani 1 1 d . . .
H12 H 0.9111 0.3992 0.4914 0.048 Uiso 1 1 calc R . .
C13 C 1.1019(5) 0.3467(3) 0.4393(2) 0.0410(10) Uani 1 1 d . . .
C14 C 1.2398(7) 0.3528(4) 0.5154(3) 0.0633(15) Uani 1 1 d . . .
H14A H 1.3309 0.3937 0.5162 0.095 Uiso 1 1 calc R . .
H14B H 1.2869 0.2980 0.5166 0.095 Uiso 1 1 calc R . .
H14C H 1.1878 0.3705 0.5610 0.095 Uiso 1 1 calc R . .
C15 C 1.1398(5) 0.3112(3) 0.3658(2) 0.0364(9) Uani 1 1 d . . .
H15 H 1.2492 0.2909 0.3636 0.044 Uiso 1 1 calc R . .
C16 C 1.0188(5) 0.3051(2) 0.2954(2) 0.0301(8) Uani 1 1 d . . .
C17 C 1.0656(5) 0.2662(3) 0.2170(2) 0.0363(9) Uani 1 1 d . . .
H17A H 1.0090 0.2105 0.1976 0.055 Uiso 1 1 calc R . .
H17B H 1.1889 0.2617 0.2241 0.055 Uiso 1 1 calc R . .
H17C H 1.0289 0.3017 0.1794 0.055 Uiso 1 1 calc R . .
C18 C 0.8944(5) 0.1063(2) 0.3093(2) 0.0256(8) Uani 1 1 d . . .
H18 H 0.8233 0.1444 0.3337 0.031 Uiso 1 1 calc R . .
C19 C 1.0589(5) 0.0958(2) 0.3518(2) 0.0307(8) Uani 1 1 d . . .
H19 H 1.0977 0.1269 0.4033 0.037 Uiso 1 1 calc R . .
C20 C 1.1629(5) 0.0381(2) 0.3157(2) 0.0319(9) Uani 1 1 d . . .
H20 H 1.2723 0.0289 0.3428 0.038 Uiso 1 1 calc R . .
C21 C 1.1019(5) -0.0060(2) 0.2384(2) 0.0295(8) Uani 1 1 d . . .
H21 H 1.1710 -0.0444 0.2130 0.035 Uiso 1 1 calc R . .
C22 C 0.9377(4) 0.0074(2) 0.1993(2) 0.0235(7) Uani 1 1 d . . .
C23 C 0.8682(4) -0.0339(2) 0.1138(2) 0.0256(8) Uani 1 1 d . . .
H23A H 0.9010 0.0017 0.0796 0.031 Uiso 1 1 calc R . .
H23B H 0.9185 -0.0886 0.1013 0.031 Uiso 1 1 calc R . .
C24 C 0.6106(5) -0.1257(2) 0.1165(2) 0.0272(8) Uani 1 1 d . . .
H24A H 0.7001 -0.1667 0.1165 0.033 Uiso 1 1 calc R . .
H24B H 0.5112 -0.1503 0.0759 0.033 Uiso 1 1 calc R . .
C25 C 0.5593(4) -0.1068(2) 0.19651(19) 0.0225(7) Uani 1 1 d . . .
C26 C 0.4786(5) -0.1639(2) 0.3048(2) 0.0283(8) Uani 1 1 d . . .
C27 C 0.5900(5) -0.1285(2) 0.3760(2) 0.0342(9) Uani 1 1 d . . .
C28 C 0.7738(6) -0.0997(3) 0.3777(2) 0.0443(10) Uani 1 1 d . . .
H28A H 0.8307 -0.1457 0.3505 0.066 Uiso 1 1 calc R . .
H28B H 0.8343 -0.0828 0.4318 0.066 Uiso 1 1 calc R . .
H28C H 0.7736 -0.0522 0.3518 0.066 Uiso 1 1 calc R . .
C29 C 0.5268(6) -0.1223(3) 0.4460(2) 0.0431(11) Uani 1 1 d . . .
H29 H 0.5994 -0.0993 0.4944 0.052 Uiso 1 1 calc R . .
C30 C 0.3565(6) -0.1500(3) 0.4453(2) 0.0455(11) Uani 1 1 d . . .
C31 C 0.2905(8) -0.1431(4) 0.5227(3) 0.0705(17) Uani 1 1 d . . .
H31A H 0.1820 -0.1162 0.5183 0.106 Uiso 1 1 calc R . .
H31B H 0.3735 -0.1098 0.5657 0.106 Uiso 1 1 calc R . .
H31C H 0.2746 -0.1991 0.5329 0.106 Uiso 1 1 calc R . .
C32 C 0.2511(6) -0.1852(3) 0.3731(2) 0.0405(10) Uani 1 1 d . . .
H32 H 0.1386 -0.2045 0.3723 0.049 Uiso 1 1 calc R . .
C33 C 0.3076(5) -0.1929(2) 0.3013(2) 0.0318(9) Uani 1 1 d . . .
C34 C 0.1895(6) -0.2329(3) 0.2240(2) 0.0405(10) Uani 1 1 d . . .
H34A H 0.1963 -0.1988 0.1852 0.061 Uiso 1 1 calc R . .
H34B H 0.0725 -0.2360 0.2321 0.061 Uiso 1 1 calc R . .
H34C H 0.2245 -0.2892 0.2055 0.061 Uiso 1 1 calc R . .
C111 C 1.0894(8) -0.2972(5) 0.0077(4) 0.102(2) Uani 1 1 d . . .
H11D H 1.1084 -0.3319 -0.0410 0.153 Uiso 1 1 calc R . .
H11E H 1.0918 -0.3317 0.0469 0.153 Uiso 1 1 calc R . .
H11F H 1.1789 -0.2525 0.0264 0.153 Uiso 1 1 calc R . .
C222 C 0.9221(8) -0.2603(4) -0.0062(3) 0.0704(15) Uani 1 1 d . . .
N111 N 0.7860(6) -0.2308(3) -0.0222(3) 0.0716(13) Uani 1 1 d . . .
H2N H 0.449(4) 0.445(2) 0.051(2) 0.010(8) Uiso 1 1 d . . .
H5N H 0.633(5) -0.050(2) 0.050(2) 0.019(9) Uiso 1 1 d . . .
H6N H 0.550(5) -0.219(2) 0.207(2) 0.024(11) Uiso 1 1 d . . .
H3N H 0.676(6) 0.274(3) 0.202(2) 0.044(12) 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'
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'
Cl Cl 0.1484 0.1585 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 81.18(10) . . ?
O1 Fe1 N2 77.80(10) . . ?
N1 Fe1 N2 75.86(11) . . ?
O1 Fe1 Cl2 92.16(7) . . ?
N1 Fe1 Cl2 91.84(8) . . ?
N2 Fe1 Cl2 165.07(8) . . ?
O1 Fe1 Cl1 90.04(7) . . ?
N1 Fe1 Cl1 164.45(8) . . ?
N2 Fe1 Cl1 89.81(8) . . ?
Cl2 Fe1 Cl1 101.34(4) . . ?
O1 Fe1 Cl3 166.25(7) . . ?
N1 Fe1 Cl3 91.05(7) . . ?
N2 Fe1 Cl3 89.34(8) . . ?
Cl2 Fe1 Cl3 99.46(4) . . ?
Cl1 Fe1 Cl3 94.83(4) . . ?
O2 Fe2 N5 77.56(10) . . ?
O2 Fe2 N4 80.47(9) . . ?
N5 Fe2 N4 75.83(11) . . ?
O2 Fe2 Cl5 91.55(7) . . ?
N5 Fe2 Cl5 164.75(8) . . ?
N4 Fe2 Cl5 92.00(8) . . ?
O2 Fe2 Cl4 89.22(7) . . ?
N5 Fe2 Cl4 89.63(8) . . ?
N4 Fe2 Cl4 163.65(8) . . ?
Cl5 Fe2 Cl4 101.00(4) . . ?
O2 Fe2 Cl6 166.18(7) . . ?
N5 Fe2 Cl6 89.92(8) . . ?
N4 Fe2 Cl6 90.89(7) . . ?
Cl5 Fe2 Cl6 99.57(4) . . ?
Cl4 Fe2 Cl6 96.62(4) . . ?
C8 O1 Fe1 117.9(2) . . ?
C25 O2 Fe2 117.1(2) . . ?
C1 N1 C5 119.1(3) . . ?
C1 N1 Fe1 125.7(2) . . ?
C5 N1 Fe1 115.1(2) . . ?
C6 N2 C7 114.8(3) . . ?
C6 N2 Fe1 109.8(2) . . ?
C7 N2 Fe1 108.8(2) . . ?
C6 N2 H2N 108(2) . . ?
C7 N2 H2N 105(2) . . ?
Fe1 N2 H2N 110(2) . . ?
C8 N3 C9 123.8(3) . . ?
C8 N3 H3N 115(3) . . ?
C9 N3 H3N 121(3) . . ?
C22 N4 C18 118.7(3) . . ?
C22 N4 Fe2 115.5(2) . . ?
C18 N4 Fe2 125.4(2) . . ?
C24 N5 C23 114.8(3) . . ?
C24 N5 Fe2 109.3(2) . . ?
C23 N5 Fe2 110.0(2) . . ?
C24 N5 H5N 104(2) . . ?
C23 N5 H5N 111(2) . . ?
Fe2 N5 H5N 108(2) . . ?
C25 N6 C26 123.5(3) . . ?
C25 N6 H6N 118(3) . . ?
C26 N6 H6N 118(3) . . ?
N1 C1 C2 122.3(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 117.1(3) . . ?
C4 C5 C6 121.4(3) . . ?
N2 C6 C5 111.4(3) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 110.6(3) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O1 C8 N3 122.3(3) . . ?
O1 C8 C7 120.6(3) . . ?
N3 C8 C7 117.0(3) . . ?
C10 C9 C16 122.2(3) . . ?
C10 C9 N3 119.6(3) . . ?
C16 C9 N3 118.2(3) . . ?
C9 C10 C12 118.1(4) . . ?
C9 C10 C11 121.4(3) . . ?
C12 C10 C11 120.5(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C10 121.5(4) . . ?
C13 C12 H12 119.3 . . ?
C10 C12 H12 119.3 . . ?
C12 C13 C15 118.7(4) . . ?
C12 C13 C14 121.1(4) . . ?
C15 C13 C14 120.2(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 121.9(4) . . ?
C13 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C9 117.5(4) . . ?
C15 C16 C17 120.1(4) . . ?
C9 C16 C17 122.3(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 122.4(3) . . ?
N4 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N4 C22 C21 121.7(3) . . ?
N4 C22 C23 115.8(3) . . ?
C21 C22 C23 122.4(3) . . ?
N5 C23 C22 110.7(3) . . ?
N5 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N5 C24 C25 109.8(3) . . ?
N5 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
N5 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O2 C25 N6 121.3(3) . . ?
O2 C25 C24 120.8(3) . . ?
N6 C25 C24 117.8(3) . . ?
C27 C26 C33 122.6(3) . . ?
C27 C26 N6 119.5(3) . . ?
C33 C26 N6 117.9(3) . . ?
C26 C27 C29 117.7(4) . . ?
C26 C27 C28 121.2(3) . . ?
C29 C27 C28 121.1(4) . . ?
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 . . ?
C27 C29 C30 121.6(4) . . ?
C27 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C32 C30 C29 118.5(4) . . ?
C32 C30 C31 120.8(5) . . ?
C29 C30 C31 120.7(5) . . ?
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 . . ?
C30 C32 C33 122.3(4) . . ?
C30 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C26 117.3(4) . . ?
C32 C33 C34 120.6(4) . . ?
C26 C33 C34 122.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C222 C111 H11D 109.5 . . ?
C222 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C222 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
N111 C222 C111 176.1(7) . . ?
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 O1 2.075(2) . ?
Fe1 N1 2.222(3) . ?
Fe1 N2 2.230(3) . ?
Fe1 Cl2 2.2808(11) . ?
Fe1 Cl1 2.3062(11) . ?
Fe1 Cl3 2.3214(10) . ?
Fe2 O2 2.099(2) . ?
Fe2 N5 2.207(3) . ?
Fe2 N4 2.232(3) . ?
Fe2 Cl5 2.2831(10) . ?
Fe2 Cl4 2.3011(11) . ?
Fe2 Cl6 2.3177(10) . ?
O1 C8 1.261(4) . ?
O2 C25 1.253(4) . ?
N1 C1 1.343(4) . ?
N1 C5 1.357(4) . ?
N2 C6 1.476(4) . ?
N2 C7 1.485(4) . ?
N2 H2N 0.86(3) . ?
N3 C8 1.323(4) . ?
N3 C9 1.451(4) . ?
N3 H3N 0.91(4) . ?
N4 C22 1.349(4) . ?
N4 C18 1.351(4) . ?
N5 C24 1.479(4) . ?
N5 C23 1.490(4) . ?
N5 H5N 0.84(3) . ?
N6 C25 1.329(4) . ?
N6 C26 1.442(4) . ?
N6 H6N 0.80(4) . ?
C1 C2 1.381(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.397(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.493(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.511(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.392(5) . ?
C9 C16 1.394(5) . ?
C10 C12 1.393(5) . ?
C10 C11 1.515(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.386(6) . ?
C12 H12 0.9300 . ?
C13 C15 1.389(6) . ?
C13 C14 1.536(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.392(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.505(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.396(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.504(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.506(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 C27 1.390(5) . ?
C26 C33 1.403(5) . ?
C27 C29 1.394(5) . ?
C27 C28 1.505(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.403(7) . ?
C29 H29 0.9300 . ?
C30 C32 1.382(6) . ?
C30 C31 1.525(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.394(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.505(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C111 C222 1.450(8) . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C222 N111 1.184(7) . ?
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
N1 Fe1 O1 C8 89.3(2) . . . . ?
N2 Fe1 O1 C8 12.0(2) . . . . ?
Cl2 Fe1 O1 C8 -179.1(2) . . . . ?
Cl1 Fe1 O1 C8 -77.8(2) . . . . ?
Cl3 Fe1 O1 C8 33.1(5) . . . . ?
N5 Fe2 O2 C25 -9.7(2) . . . . ?
N4 Fe2 O2 C25 -87.2(2) . . . . ?
Cl5 Fe2 O2 C25 -178.9(2) . . . . ?
Cl4 Fe2 O2 C25 80.1(2) . . . . ?
Cl6 Fe2 O2 C25 -35.2(4) . . . . ?
O1 Fe1 N1 C1 86.1(3) . . . . ?
N2 Fe1 N1 C1 165.7(3) . . . . ?
Cl2 Fe1 N1 C1 -5.8(3) . . . . ?
Cl1 Fe1 N1 C1 142.4(3) . . . . ?
Cl3 Fe1 N1 C1 -105.2(3) . . . . ?
O1 Fe1 N1 C5 -89.3(2) . . . . ?
N2 Fe1 N1 C5 -9.7(2) . . . . ?
Cl2 Fe1 N1 C5 178.8(2) . . . . ?
Cl1 Fe1 N1 C5 -33.0(4) . . . . ?
Cl3 Fe1 N1 C5 79.3(2) . . . . ?
O1 Fe1 N2 C6 108.5(2) . . . . ?
N1 Fe1 N2 C6 24.7(2) . . . . ?
Cl2 Fe1 N2 C6 59.9(4) . . . . ?
Cl1 Fe1 N2 C6 -161.4(2) . . . . ?
Cl3 Fe1 N2 C6 -66.6(2) . . . . ?
O1 Fe1 N2 C7 -17.8(2) . . . . ?
N1 Fe1 N2 C7 -101.7(2) . . . . ?
Cl2 Fe1 N2 C7 -66.4(4) . . . . ?
Cl1 Fe1 N2 C7 72.2(2) . . . . ?
Cl3 Fe1 N2 C7 167.1(2) . . . . ?
O2 Fe2 N4 C22 87.4(2) . . . . ?
N5 Fe2 N4 C22 7.9(2) . . . . ?
Cl5 Fe2 N4 C22 178.6(2) . . . . ?
Cl4 Fe2 N4 C22 35.8(4) . . . . ?
Cl6 Fe2 N4 C22 -81.8(2) . . . . ?
O2 Fe2 N4 C18 -84.9(3) . . . . ?
N5 Fe2 N4 C18 -164.4(3) . . . . ?
Cl5 Fe2 N4 C18 6.3(3) . . . . ?
Cl4 Fe2 N4 C18 -136.5(3) . . . . ?
Cl6 Fe2 N4 C18 105.9(3) . . . . ?
O2 Fe2 N5 C24 18.9(2) . . . . ?
N4 Fe2 N5 C24 102.1(2) . . . . ?
Cl5 Fe2 N5 C24 64.2(4) . . . . ?
Cl4 Fe2 N5 C24 -70.3(2) . . . . ?
Cl6 Fe2 N5 C24 -167.0(2) . . . . ?
O2 Fe2 N5 C23 -108.0(2) . . . . ?
N4 Fe2 N5 C23 -24.82(19) . . . . ?
Cl5 Fe2 N5 C23 -62.7(4) . . . . ?
Cl4 Fe2 N5 C23 162.7(2) . . . . ?
Cl6 Fe2 N5 C23 66.1(2) . . . . ?
C5 N1 C1 C2 0.5(5) . . . . ?
Fe1 N1 C1 C2 -174.8(2) . . . . ?
N1 C1 C2 C3 0.0(5) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C1 N1 C5 C4 -0.5(5) . . . . ?
Fe1 N1 C5 C4 175.3(2) . . . . ?
C1 N1 C5 C6 176.6(3) . . . . ?
Fe1 N1 C5 C6 -7.6(4) . . . . ?
C3 C4 C5 N1 0.0(5) . . . . ?
C3 C4 C5 C6 -176.9(3) . . . . ?
C7 N2 C6 C5 86.7(3) . . . . ?
Fe1 N2 C6 C5 -36.1(3) . . . . ?
N1 C5 C6 N2 29.8(4) . . . . ?
C4 C5 C6 N2 -153.1(3) . . . . ?
C6 N2 C7 C8 -102.4(3) . . . . ?
Fe1 N2 C7 C8 21.0(3) . . . . ?
Fe1 O1 C8 N3 175.0(2) . . . . ?
Fe1 O1 C8 C7 -3.1(4) . . . . ?
C9 N3 C8 O1 0.8(5) . . . . ?
C9 N3 C8 C7 178.9(3) . . . . ?
N2 C7 C8 O1 -13.4(5) . . . . ?
N2 C7 C8 N3 168.5(3) . . . . ?
C8 N3 C9 C10 71.0(5) . . . . ?
C8 N3 C9 C16 -110.6(4) . . . . ?
C16 C9 C10 C12 0.6(5) . . . . ?
N3 C9 C10 C12 179.0(3) . . . . ?
C16 C9 C10 C11 -178.6(3) . . . . ?
N3 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C12 C13 -0.7(6) . . . . ?
C11 C10 C12 C13 178.6(4) . . . . ?
C10 C12 C13 C15 -0.1(6) . . . . ?
C10 C12 C13 C14 -179.5(4) . . . . ?
C12 C13 C15 C16 1.1(6) . . . . ?
C14 C13 C15 C16 -179.6(4) . . . . ?
C13 C15 C16 C9 -1.2(6) . . . . ?
C13 C15 C16 C17 179.9(4) . . . . ?
C10 C9 C16 C15 0.3(5) . . . . ?
N3 C9 C16 C15 -178.1(3) . . . . ?
C10 C9 C16 C17 179.2(3) . . . . ?
N3 C9 C16 C17 0.8(5) . . . . ?
C22 N4 C18 C19 0.7(5) . . . . ?
Fe2 N4 C18 C19 172.7(2) . . . . ?
N4 C18 C19 C20 -1.0(5) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C18 N4 C22 C21 -0.5(5) . . . . ?
Fe2 N4 C22 C21 -173.3(2) . . . . ?
C18 N4 C22 C23 -176.0(3) . . . . ?
Fe2 N4 C22 C23 11.2(4) . . . . ?
C20 C21 C22 N4 0.7(5) . . . . ?
C20 C21 C22 C23 175.8(3) . . . . ?
C24 N5 C23 C22 -85.6(3) . . . . ?
Fe2 N5 C23 C22 38.2(3) . . . . ?
N4 C22 C23 N5 -33.2(4) . . . . ?
C21 C22 C23 N5 151.4(3) . . . . ?
C23 N5 C24 C25 99.5(3) . . . . ?
Fe2 N5 C24 C25 -24.7(3) . . . . ?
Fe2 O2 C25 N6 -179.4(3) . . . . ?
Fe2 O2 C25 C24 -2.2(4) . . . . ?
C26 N6 C25 O2 1.8(6) . . . . ?
C26 N6 C25 C24 -175.4(3) . . . . ?
N5 C24 C25 O2 19.2(5) . . . . ?
N5 C24 C25 N6 -163.5(3) . . . . ?
C25 N6 C26 C27 -75.4(5) . . . . ?
C25 N6 C26 C33 104.9(4) . . . . ?
C33 C26 C27 C29 0.1(6) . . . . ?
N6 C26 C27 C29 -179.5(3) . . . . ?
C33 C26 C27 C28 178.7(4) . . . . ?
N6 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C29 C30 -0.5(6) . . . . ?
C28 C27 C29 C30 -179.1(4) . . . . ?
C27 C29 C30 C32 0.9(6) . . . . ?
C27 C29 C30 C31 179.6(4) . . . . ?
C29 C30 C32 C33 -1.0(6) . . . . ?
C31 C30 C32 C33 -179.7(4) . . . . ?
C30 C32 C33 C26 0.6(6) . . . . ?
C30 C32 C33 C34 179.1(4) . . . . ?
C27 C26 C33 C32 -0.2(6) . . . . ?
N6 C26 C33 C32 179.5(3) . . . . ?
C27 C26 C33 C34 -178.6(3) . . . . ?
N6 C26 C33 C34 1.1(5) . . . . ?
