#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303158.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_4303158
loop_
_publ_author_name
'Ramasamy Mayilmurugan'
'Kusalendiran Visvaganesan'
'Eringathodi Suresh'
'Mallayan Palaniandavar'
_publ_contact_author_address
;
School of Chemistry,
Bharathidasan University,
Tiruchirappalli-620 024
Tamil Nadu, India.
;
_publ_contact_author_email       palanim51@yahoo.com
_publ_contact_author_fax         0431-2407043
_publ_contact_author_name
;
M. Palaniandavar
;
_publ_contact_author_phone       0431-2407053
_publ_section_title
;
Iron(III) Complexes of Tripodal Monophenolate Ligands as Models for
Non-Heme Catechol Dioxygenase Enzymes: Correlation of Dioxygenase Activity
with Ligand Stereoelectronic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8771
_journal_page_last               8783
_journal_paper_doi               10.1021/ic900969n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C20 H23 Cl2 Fe N4 O'
_chemical_formula_weight         462.17
_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                90.4380(10)
_cell_angle_beta                 111.5970(10)
_cell_angle_gamma                107.8940(10)
_cell_formula_units_Z            4
_cell_length_a                   11.7717(8)
_cell_length_b                   14.0005(9)
_cell_length_c                   14.4112(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2081.9(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14746
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.122
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0479
_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)+(0.0631P)²+5.1913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                6696
_reflns_number_total             7230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900969n_si_001_1.cif
_cod_data_source_block           3
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+5.1913P] 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^)+(0.0631P)^2^+5.1913P] 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               4303158
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
Fe1 Fe 0.58960(4) 0.72264(3) 0.31684(3) 0.02010(13) Uani 1 d . . .
Fe2 Fe 0.59276(4) 0.22284(3) 0.24197(3) 0.02156(13) Uani 1 d . . .
Cl4 Cl 0.70606(7) 0.33658(6) 0.39110(6) 0.02437(18) Uani 1 d . . .
Cl2 Cl 0.66654(8) 0.83567(6) 0.46161(6) 0.02886(19) Uani 1 d . . .
Cl1 Cl 0.68409(8) 0.82979(6) 0.22376(6) 0.02823(19) Uani 1 d . . .
Cl3 Cl 0.64781(10) 0.32938(7) 0.13296(7) 0.0358(2) Uani 1 d . . .
O1 O 0.4207(2) 0.72769(17) 0.24202(17) 0.0258(5) Uani 1 d . . .
O2 O 0.4268(2) 0.22585(18) 0.22807(17) 0.0279(5) Uani 1 d . . .
C26 C 0.6872(3) 0.0945(3) 0.4043(2) 0.0267(7) Uani 1 d . . .
H26A H 0.6828 0.0316 0.4328 0.032 Uiso 1 calc R . .
H26B H 0.7131 0.1485 0.4580 0.032 Uiso 1 calc R . .
N7 N 0.3628(4) -0.0520(3) 0.0656(3) 0.0562(10) Uani 1 d . . .
N1 N 0.7606(3) 0.6718(2) 0.3660(2) 0.0248(6) Uani 1 d . . .
N6 N 0.5595(2) 0.08636(19) 0.3260(2) 0.0220(6) Uani 1 d . . .
N5 N 0.7651(3) 0.1751(2) 0.2819(2) 0.0253(6) Uani 1 d . . .
N4 N 0.4998(3) 0.6053(2) 0.3842(2) 0.0246(6) Uani 1 d . . .
N2 N 0.5387(3) 0.57999(19) 0.21151(19) 0.0214(5) Uani 1 d . . .
C14 C 0.4983(3) 0.4869(2) 0.2574(2) 0.0231(7) Uani 1 d . . .
H14A H 0.5713 0.4637 0.2897 0.028 Uiso 1 calc R . .
H14B H 0.4303 0.4333 0.2059 0.028 Uiso 1 calc R . .
N8 N 0.4930(3) 0.0991(2) 0.1245(2) 0.0335(7) Uani 1 d . . .
C25 C 0.7826(3) 0.1166(2) 0.3551(3) 0.0269(7) Uani 1 d . . .
C34 C 0.5081(3) -0.0104(2) 0.2563(3) 0.0265(7) Uani 1 d . . .
H34A H 0.5778 -0.0369 0.2642 0.032 Uiso 1 calc R . .
H34B H 0.4428 -0.0604 0.2726 0.032 Uiso 1 calc R . .
N3 N 0.3595(3) 0.4553(2) 0.3637(2) 0.0313(7) Uani 1 d . . .
C1 C 0.8575(3) 0.6962(2) 0.4577(3) 0.0277(7) Uani 1 d . . .
H1 H 0.8552 0.7383 0.5066 0.033 Uiso 1 calc R . .
C6 C 0.6578(3) 0.5860(3) 0.1956(2) 0.0262(7) Uani 1 d . . .
H6A H 0.6754 0.6384 0.1543 0.031 Uiso 1 calc R . .
H6B H 0.6472 0.5219 0.1615 0.031 Uiso 1 calc R . .
C33 C 0.3244(3) 0.1469(3) 0.2228(3) 0.0294(8) Uani 1 d . . .
C17 C 0.4368(3) 0.6059(3) 0.4481(3) 0.0266(7) Uani 1 d . . .
H17 H 0.4531 0.6617 0.4924 0.032 Uiso 1 calc R . .
C15 C 0.4502(3) 0.5135(3) 0.3336(2) 0.0256(7) Uani 1 d . . .
C4 C 0.8670(3) 0.5711(3) 0.3180(3) 0.0339(8) Uani 1 d . . .
H4 H 0.8673 0.5275 0.2692 0.041 Uiso 1 calc R . .
C8 C 0.3106(3) 0.5704(3) 0.1332(2) 0.0272(7) Uani 1 d . . .
C13 C 0.3137(3) 0.6468(2) 0.1987(3) 0.0266(7) Uani 1 d . . .
C27 C 0.4674(3) 0.0927(3) 0.3727(3) 0.0277(7) Uani 1 d . . .
H27A H 0.4605 0.0407 0.4164 0.033 Uiso 1 calc R . .
H27B H 0.5004 0.1581 0.4134 0.033 Uiso 1 calc R . .
C5 C 0.7673(3) 0.6102(2) 0.2970(3) 0.0261(7) Uani 1 d . . .
C7 C 0.4320(3) 0.5812(3) 0.1149(2) 0.0265(7) Uani 1 d . . .
H7A H 0.4153 0.5260 0.0654 0.032 Uiso 1 calc R . .
H7B H 0.4577 0.6444 0.0887 0.032 Uiso 1 calc R . .
C28 C 0.3367(3) 0.0788(3) 0.2938(3) 0.0305(8) Uani 1 d . . .
C16 C 0.3487(4) 0.5144(3) 0.4372(2) 0.0293(7) Uani 1 d . . .
H16 H 0.2930 0.4946 0.4708 0.035 Uiso 1 calc R . .
C9 C 0.2002(4) 0.4851(3) 0.0922(3) 0.0346(8) Uani 1 d . . .
H9 H 0.1984 0.4351 0.0483 0.042 Uiso 1 calc R . .
C12 C 0.2039(4) 0.6375(3) 0.2209(3) 0.0355(8) Uani 1 d . . .
C37 C 0.4273(4) 0.0966(3) 0.0234(3) 0.0331(8) Uani 1 d . . .
H37 H 0.4412 0.1524 -0.0107 0.040 Uiso 1 calc R . .
C21 C 0.8556(3) 0.1968(3) 0.2423(3) 0.0323(8) Uani 1 d . . .
H21 H 0.8502 0.2380 0.1917 0.039 Uiso 1 calc R . .
C10 C 0.0922(4) 0.4731(3) 0.1158(3) 0.0396(9) Uani 1 d . . .
C3 C 0.9653(4) 0.5972(3) 0.4112(3) 0.0361(8) Uani 1 d . . .
H3 H 1.0340 0.5724 0.4267 0.043 Uiso 1 calc R . .
C32 C 0.2020(4) 0.1318(3) 0.1451(3) 0.0420(10) Uani 1 d . . .
C35 C 0.4505(3) 0.0086(3) 0.1503(3) 0.0356(9) Uani 1 d . . .
C11 C 0.0966(4) 0.5501(3) 0.1789(3) 0.0403(9) Uani 1 d . . .
H11 H 0.0245 0.5432 0.1941 0.048 Uiso 1 calc R . .
C20 C 0.2845(4) 0.3499(3) 0.3277(3) 0.0376(9) Uani 1 d . . .
H20A H 0.1955 0.3432 0.2900 0.056 Uiso 1 calc R . .
H20B H 0.2907 0.3126 0.3839 0.056 Uiso 1 calc R . .
H20C H 0.3175 0.3237 0.2851 0.056 Uiso 1 calc R . .
C2 C 0.9606(3) 0.6605(3) 0.4812(3) 0.0322(8) Uani 1 d . . .
H2 H 1.0269 0.6796 0.5449 0.039 Uiso 1 calc R . .
C19 C 0.2058(4) 0.7197(3) 0.2893(4) 0.0438(10) Uani 1 d . . .
H19A H 0.1227 0.7032 0.2938 0.066 Uiso 1 calc R . .
H19B H 0.2245 0.7827 0.2628 0.066 Uiso 1 calc R . .
H19C H 0.2713 0.7257 0.3551 0.066 Uiso 1 calc R . .
C31 C 0.0970(4) 0.0493(4) 0.1434(4) 0.0530(13) Uani 1 d . . .
H31 H 0.0161 0.0392 0.0926 0.064 Uiso 1 calc R . .
C29 C 0.2282(4) -0.0014(3) 0.2886(3) 0.0420(10) Uani 1 d . . .
H29 H 0.2374 -0.0452 0.3370 0.050 Uiso 1 calc R . .
C36 C 0.3409(4) 0.0048(3) -0.0213(3) 0.0395(9) Uani 1 d . . .
H36 H 0.2836 -0.0168 -0.0881 0.047 Uiso 1 calc R . .
C24 C 0.8855(4) 0.0825(3) 0.3801(3) 0.0457(11) Uani 1 d . . .
H24 H 0.8947 0.0421 0.4315 0.055 Uiso 1 calc R . .
C22 C 0.9545(4) 0.1593(4) 0.2755(4) 0.0567(14) Uani 1 d . . .
H22 H 1.0165 0.1790 0.2476 0.068 Uiso 1 calc R . .
C18 C -0.0238(4) 0.3772(3) 0.0744(4) 0.0490(11) Uani 1 d . . .
H18A H -0.0044 0.3232 0.1107 0.074 Uiso 1 calc R . .
H18B H -0.0440 0.3597 0.0043 0.074 Uiso 1 calc R . .
H18C H -0.0968 0.3880 0.0821 0.074 Uiso 1 calc R . .
C30 C 0.1074(4) -0.0176(4) 0.2134(4) 0.0519(12) Uani 1 d . . .
C39 C 0.1891(4) 0.2026(4) 0.0680(3) 0.0549(12) Uani 1 d . . .
H39A H 0.1000 0.1844 0.0227 0.082 Uiso 1 calc R . .
H39B H 0.2408 0.1984 0.0309 0.082 Uiso 1 calc R . .
H39C H 0.2183 0.2707 0.1008 0.082 Uiso 1 calc R . .
C40 C 0.2951(5) -0.1539(4) 0.0597(4) 0.0639(13) Uani 1 d . . .
H40A H 0.3248 -0.1753 0.1250 0.096 Uiso 1 calc R . .
H40B H 0.3095 -0.1931 0.0128 0.096 Uiso 1 calc R . .
H40C H 0.2042 -0.1639 0.0373 0.096 Uiso 1 calc R . .
C23 C 0.9702(5) 0.0989(4) 0.3422(5) 0.0723(17) Uani 1 d . . .
H23 H 1.0359 0.0706 0.3604 0.087 Uiso 1 calc R . .
C38 C -0.0088(4) -0.1066(4) 0.2079(5) 0.0747(18) Uani 1 d . . .
H38A H -0.0871 -0.0949 0.1663 0.112 Uiso 1 calc R . .
H38B H -0.0076 -0.1139 0.2744 0.112 Uiso 1 calc R . .
H38C H -0.0055 -0.1674 0.1794 0.112 Uiso 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'
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 N4 86.65(10) . . ?
O1 Fe1 N1 160.86(10) . . ?
N4 Fe1 N1 88.97(10) . . ?
O1 Fe1 N2 88.47(10) . . ?
N4 Fe1 N2 76.68(10) . . ?
N1 Fe1 N2 72.39(10) . . ?
O1 Fe1 Cl2 104.36(7) . . ?
N4 Fe1 Cl2 90.69(8) . . ?
N1 Fe1 Cl2 94.31(8) . . ?
N2 Fe1 Cl2 161.57(7) . . ?
O1 Fe1 Cl1 93.81(7) . . ?
N4 Fe1 Cl1 170.40(8) . . ?
N1 Fe1 Cl1 87.48(7) . . ?
N2 Fe1 Cl1 93.74(7) . . ?
Cl2 Fe1 Cl1 98.46(3) . . ?
O2 Fe2 N8 86.72(11) . . ?
O2 Fe2 N5 160.99(11) . . ?
N8 Fe2 N5 88.14(10) . . ?
O2 Fe2 N6 88.16(10) . . ?
N8 Fe2 N6 76.92(11) . . ?
N5 Fe2 N6 72.85(10) . . ?
O2 Fe2 Cl3 104.27(8) . . ?
N8 Fe2 Cl3 90.95(9) . . ?
N5 Fe2 Cl3 94.09(8) . . ?
N6 Fe2 Cl3 162.22(7) . . ?
O2 Fe2 Cl4 94.96(7) . . ?
N8 Fe2 Cl4 169.48(9) . . ?
N5 Fe2 Cl4 86.94(7) . . ?
N6 Fe2 Cl4 92.74(7) . . ?
Cl3 Fe2 Cl4 98.67(3) . . ?
C13 O1 Fe1 125.10(19) . . ?
C33 O2 Fe2 126.9(2) . . ?
N6 C26 C25 107.5(3) . . ?
N6 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
N6 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C35 N7 C40 125.3(5) . . ?
C35 N7 C36 111.2(4) . . ?
C40 N7 C36 123.5(4) . . ?
C1 N1 C5 117.3(3) . . ?
C1 N1 Fe1 126.2(2) . . ?
C5 N1 Fe1 116.5(2) . . ?
C26 N6 C27 110.9(3) . . ?
C26 N6 C34 109.2(2) . . ?
C27 N6 C34 111.5(2) . . ?
C26 N6 Fe2 106.60(19) . . ?
C27 N6 Fe2 107.69(19) . . ?
C34 N6 Fe2 110.81(19) . . ?
C25 N5 C21 115.0(3) . . ?
C25 N5 Fe2 116.2(2) . . ?
C21 N5 Fe2 128.7(2) . . ?
C15 N4 C17 107.0(3) . . ?
C15 N4 Fe1 116.3(2) . . ?
C17 N4 Fe1 131.3(2) . . ?
C6 N2 C14 109.5(2) . . ?
C6 N2 C7 111.2(3) . . ?
C14 N2 C7 111.0(2) . . ?
C6 N2 Fe1 106.29(19) . . ?
C14 N2 Fe1 111.12(19) . . ?
C7 N2 Fe1 107.64(19) . . ?
N2 C14 C15 107.7(3) . . ?
N2 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
N2 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C35 N8 C37 109.1(3) . . ?
C35 N8 Fe2 117.0(2) . . ?
C37 N8 Fe2 130.4(2) . . ?
N5 C25 C24 118.3(4) . . ?
N5 C25 C26 116.7(3) . . ?
C24 C25 C26 125.1(4) . . ?
C35 C34 N6 109.5(3) . . ?
C35 C34 H34A 109.8 . . ?
N6 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
N6 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C15 N3 C16 108.5(3) . . ?
C15 N3 C20 126.6(3) . . ?
C16 N3 C20 124.9(3) . . ?
N1 C1 C2 121.8(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N2 C6 C5 107.7(3) . . ?
N2 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
N2 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O2 C33 C28 120.9(3) . . ?
O2 C33 C32 119.8(4) . . ?
C28 C33 C32 119.3(3) . . ?
C16 C17 N4 110.3(3) . . ?
C16 C17 H17 124.9 . . ?
N4 C17 H17 124.9 . . ?
N4 C15 N3 109.6(3) . . ?
N4 C15 C14 120.7(3) . . ?
N3 C15 C14 129.7(3) . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C9 C8 C13 119.7(3) . . ?
C9 C8 C7 122.1(3) . . ?
C13 C8 C7 118.1(3) . . ?
O1 C13 C8 120.7(3) . . ?
O1 C13 C12 119.5(3) . . ?
C8 C13 C12 119.8(3) . . ?
C28 C27 N6 110.9(3) . . ?
C28 C27 H27A 109.5 . . ?
N6 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C6 115.4(3) . . ?
C4 C5 C6 122.0(3) . . ?
N2 C7 C8 109.7(3) . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C29 C28 C33 120.0(4) . . ?
C29 C28 C27 121.1(4) . . ?
C33 C28 C27 118.9(3) . . ?
C17 C16 N3 104.5(3) . . ?
C17 C16 H16 127.7 . . ?
N3 C16 H16 127.7 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C12 C13 118.1(4) . . ?
C11 C12 C19 121.8(3) . . ?
C13 C12 C19 120.1(3) . . ?
C36 C37 N8 112.8(3) . . ?
C36 C37 H37 123.6 . . ?
N8 C37 H37 123.6 . . ?
N5 C21 C22 120.6(4) . . ?
N5 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C11 C10 C9 118.0(4) . . ?
C11 C10 C18 121.9(4) . . ?
C9 C10 C18 120.1(4) . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C31 C32 C33 117.9(4) . . ?
C31 C32 C39 122.6(4) . . ?
C33 C32 C39 119.5(4) . . ?
N8 C35 N7 106.9(4) . . ?
N8 C35 C34 120.3(3) . . ?
N7 C35 C34 132.7(4) . . ?
C10 C11 C12 123.1(4) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C31 C32 123.4(4) . . ?
C30 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C30 C29 C28 121.7(4) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C37 C36 N7 100.0(3) . . ?
C37 C36 H36 130.0 . . ?
N7 C36 H36 130.0 . . ?
C23 C24 C25 128.3(5) . . ?
C23 C24 H24 115.9 . . ?
C25 C24 H24 115.9 . . ?
C23 C22 C21 125.7(5) . . ?
C23 C22 H22 117.1 . . ?
C21 C22 H22 117.1 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C31 C30 C29 117.6(4) . . ?
C31 C30 C38 121.5(5) . . ?
C29 C30 C38 120.9(5) . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C40 H40A 109.5 . . ?
N7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C23 C22 111.9(5) . . ?
C24 C23 H23 124.0 . . ?
C22 C23 H23 124.0 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 O1 1.905(2) . ?
Fe1 N4 2.114(3) . ?
Fe1 N1 2.213(3) . ?
Fe1 N2 2.280(3) . ?
Fe1 Cl2 2.3140(9) . ?
Fe1 Cl1 2.3217(9) . ?
Fe2 O2 1.903(2) . ?
Fe2 N8 2.118(3) . ?
Fe2 N5 2.207(3) . ?
Fe2 N6 2.280(3) . ?
Fe2 Cl3 2.3031(10) . ?
Fe2 Cl4 2.3379(9) . ?
O1 C13 1.339(4) . ?
O2 C33 1.339(4) . ?
C26 N6 1.479(4) . ?
C26 C25 1.495(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N7 C35 1.339(5) . ?
N7 C40 1.389(6) . ?
N7 C36 1.474(6) . ?
N1 C1 1.345(4) . ?
N1 C5 1.351(4) . ?
N6 C27 1.493(4) . ?
N6 C34 1.497(4) . ?
N5 C25 1.335(5) . ?
N5 C21 1.344(4) . ?
N4 C15 1.317(5) . ?
N4 C17 1.381(4) . ?
N2 C6 1.480(4) . ?
N2 C14 1.492(4) . ?
N2 C7 1.498(4) . ?
C14 C15 1.498(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
N8 C35 1.321(5) . ?
N8 C37 1.370(4) . ?
C25 C24 1.365(5) . ?
C34 C35 1.490(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
N3 C15 1.343(4) . ?
N3 C16 1.405(4) . ?
N3 C20 1.441(5) . ?
C1 C2 1.382(5) . ?
C1 H1 0.9300 . ?
C6 C5 1.500(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C33 C28 1.402(5) . ?
C33 C32 1.413(5) . ?
C17 C16 1.342(5) . ?
C17 H17 0.9300 . ?
C4 C3 1.366(5) . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C8 C9 1.391(5) . ?
C8 C13 1.405(5) . ?
C8 C7 1.510(5) . ?
C13 C12 1.411(5) . ?
C27 C28 1.491(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C28 C29 1.394(5) . ?
C16 H16 0.9300 . ?
C9 C10 1.396(6) . ?
C9 H9 0.9300 . ?
C12 C11 1.391(6) . ?
C12 C19 1.500(6) . ?
C37 C36 1.342(5) . ?
C37 H37 0.9300 . ?
C21 C22 1.352(6) . ?
C21 H21 0.9300 . ?
C10 C11 1.381(6) . ?
C10 C18 1.512(5) . ?
C3 C2 1.365(5) . ?
C3 H3 0.9300 . ?
C32 C31 1.401(7) . ?
C32 C39 1.491(7) . ?
C11 H11 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C2 H2 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C31 C30 1.380(7) . ?
C31 H31 0.9300 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9300 . ?
C36 H36 0.9300 . ?
C24 C23 1.268(7) . ?
C24 H24 0.9300 . ?
C22 C23 1.285(8) . ?
C22 H22 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C30 C38 1.517(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C23 H23 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
