#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304334.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_4304334
loop_
_publ_author_name
'Seth J. Friese'
'Benjamin E. Kucera'
'Victor G. Young'
'Lawrence Que'
'William B. Tolman'
_publ_section_title
;
Iron(II) Complexes of Sterically Bulky α-Ketocarboxylates. Structural
Models for α-Ketoacid-Dependent Nonheme Iron Halogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1324
_journal_page_last               1331
_journal_paper_doi               10.1021/ic701823y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C58 H58 Fe2 N8 O6, 2 (C2 H3 N), 2 (Cl O4)'
_chemical_formula_sum            'C62 H64 Cl2 Fe2 N10 O14'
_chemical_formula_weight         1355.83
_chemical_name_common            '[(TPA)Fe(2,4,6-triemethylBF)ClO4]2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.807(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5124(8)
_cell_length_b                   24.813(2)
_cell_length_c                   13.6918(12)
_cell_measurement_reflns_used    3734
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.30
_cell_volume                     3215.1(5)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30936
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.7936
_exptl_absorpt_correction_T_min  0.7936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0419P)²+1.7511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                5474
_reflns_number_total             7321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701823y_si_3.cif
_cod_data_source_block           '[(TPA)Fe(2,4,6-triemethylBF)ClO4]2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3215.2(5)
_cod_database_code               4304334
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.57964(3) 0.563916(10) 0.39480(2) 0.02167(8) Uani 1 1 d . . .
Cl1 Cl 0.51970(7) 0.15269(2) 0.58491(4) 0.03990(14) Uani 1 1 d . . .
O1 O 0.68156(15) 0.49576(6) 0.43703(11) 0.0323(3) Uani 1 1 d . . .
O2 O 0.57286(15) 0.42618(6) 0.50070(11) 0.0320(3) Uani 1 1 d . . .
O3 O 0.81187(19) 0.40630(7) 0.35110(11) 0.0488(5) Uani 1 1 d . . .
O4 O 0.4469(2) 0.18333(7) 0.65328(14) 0.0611(5) Uani 1 1 d . . .
O5 O 0.4941(2) 0.17553(9) 0.48927(14) 0.0691(6) Uani 1 1 d . . .
O6 O 0.4716(2) 0.09808(7) 0.58255(17) 0.0665(6) Uani 1 1 d . . .
O7 O 0.6686(2) 0.15274(8) 0.61391(15) 0.0650(6) Uani 1 1 d . . .
N1 N 0.52318(16) 0.64392(6) 0.32794(12) 0.0239(3) Uani 1 1 d . . .
N2 N 0.69822(17) 0.62004(7) 0.49095(12) 0.0256(4) Uani 1 1 d . . .
N3 N 0.69461(16) 0.56350(6) 0.26317(12) 0.0242(3) Uani 1 1 d . . .
N4 N 0.40153(17) 0.54352(7) 0.29114(12) 0.0269(4) Uani 1 1 d . . .
C1 C 0.6698(2) 0.44743(7) 0.46200(13) 0.0216(4) Uani 1 1 d . . .
C2 C 0.7863(2) 0.40855(8) 0.43547(14) 0.0260(4) Uani 1 1 d . . .
C3 C 0.84983(19) 0.37159(8) 0.51418(14) 0.0232(4) Uani 1 1 d . . .
C4 C 0.92166(19) 0.39304(8) 0.59968(14) 0.0245(4) Uani 1 1 d . . .
C5 C 0.9747(2) 0.35768(9) 0.67334(15) 0.0284(4) Uani 1 1 d . . .
H5 H 1.0254 0.3718 0.7311 0.034 Uiso 1 1 calc R . .
C6 C 0.9554(2) 0.30251(9) 0.66473(16) 0.0323(5) Uani 1 1 d . . .
C7 C 0.8846(2) 0.28224(9) 0.57888(16) 0.0330(5) Uani 1 1 d . . .
H7 H 0.8713 0.2444 0.5724 0.040 Uiso 1 1 calc R . .
C8 C 0.8325(2) 0.31562(8) 0.50228(15) 0.0286(4) Uani 1 1 d . . .
C9 C 0.9469(2) 0.45271(9) 0.61234(16) 0.0333(5) Uani 1 1 d . . .
H9A H 0.8957 0.4721 0.5574 0.050 Uiso 0.50 1 calc PR . .
H9B H 1.0482 0.4602 0.6137 0.050 Uiso 0.50 1 calc PR . .
H9C H 0.9132 0.4646 0.6741 0.050 Uiso 0.50 1 calc PR . .
H9D H 1.0090 0.4592 0.6728 0.050 Uiso 0.50 1 calc PR . .
H9E H 0.8565 0.4711 0.6164 0.050 Uiso 0.50 1 calc PR . .
H9F H 0.9916 0.4667 0.5561 0.050 Uiso 0.50 1 calc PR . .
C10 C 1.0108(3) 0.26512(11) 0.74658(19) 0.0501(7) Uani 1 1 d . . .
H10A H 0.9419 0.2363 0.7535 0.075 Uiso 1 1 calc R . .
H10B H 1.0259 0.2854 0.8082 0.075 Uiso 1 1 calc R . .
H10C H 1.1004 0.2493 0.7313 0.075 Uiso 1 1 calc R . .
C11 C 0.7568(3) 0.29138(10) 0.41052(18) 0.0449(6) Uani 1 1 d . . .
H11A H 0.7342 0.2536 0.4228 0.067 Uiso 1 1 calc R . .
H11B H 0.8178 0.2934 0.3570 0.067 Uiso 1 1 calc R . .
H11C H 0.6693 0.3114 0.3921 0.067 Uiso 1 1 calc R . .
C12 C 0.5289(2) 0.68311(8) 0.41007(15) 0.0275(4) Uani 1 1 d . . .
H12A H 0.4403 0.6810 0.4421 0.033 Uiso 1 1 calc R . .
H12B H 0.5371 0.7201 0.3841 0.033 Uiso 1 1 calc R . .
C13 C 0.6530(2) 0.67164(8) 0.48465(15) 0.0276(4) Uani 1 1 d . . .
C14 C 0.7125(2) 0.71142(9) 0.54697(18) 0.0400(5) Uani 1 1 d . . .
H14 H 0.6811 0.7477 0.5400 0.048 Uiso 1 1 calc R . .
C15 C 0.8177(3) 0.69749(10) 0.61902(19) 0.0467(6) Uani 1 1 d . . .
H15 H 0.8587 0.7241 0.6631 0.056 Uiso 1 1 calc R . .
C16 C 0.8636(2) 0.64464(10) 0.62702(17) 0.0377(5) Uani 1 1 d . . .
H16 H 0.9354 0.6342 0.6767 0.045 Uiso 1 1 calc R . .
C17 C 0.8022(2) 0.60772(9) 0.56104(15) 0.0297(4) Uani 1 1 d . . .
H17 H 0.8351 0.5716 0.5653 0.036 Uiso 1 1 calc R . .
C18 C 0.6334(2) 0.65791(8) 0.26277(15) 0.0276(4) Uani 1 1 d . . .
H18A H 0.7144 0.6748 0.3024 0.033 Uiso 1 1 calc R . .
H18B H 0.5944 0.6846 0.2135 0.033 Uiso 1 1 calc R . .
C19 C 0.68469(19) 0.60935(8) 0.21057(14) 0.0248(4) Uani 1 1 d . . .
C20 C 0.7278(2) 0.61282(9) 0.11768(16) 0.0329(5) Uani 1 1 d . . .
H20 H 0.7188 0.6457 0.0820 0.039 Uiso 1 1 calc R . .
C21 C 0.7847(3) 0.56756(10) 0.07712(17) 0.0395(5) Uani 1 1 d . . .
H21 H 0.8163 0.5691 0.0135 0.047 Uiso 1 1 calc R . .
C22 C 0.7948(2) 0.52025(9) 0.13047(16) 0.0358(5) Uani 1 1 d . . .
H22 H 0.8330 0.4887 0.1042 0.043 Uiso 1 1 calc R . .
C23 C 0.7481(2) 0.51981(8) 0.22299(15) 0.0283(4) Uani 1 1 d . . .
H23 H 0.7542 0.4872 0.2595 0.034 Uiso 1 1 calc R . .
C24 C 0.3809(2) 0.64099(8) 0.27346(16) 0.0287(4) Uani 1 1 d . . .
H24A H 0.3777 0.6652 0.2159 0.034 Uiso 1 1 calc R . .
H24B H 0.3104 0.6541 0.3164 0.034 Uiso 1 1 calc R . .
C25 C 0.3408(2) 0.58464(8) 0.23875(15) 0.0269(4) Uani 1 1 d . . .
C26 C 0.2373(2) 0.57624(9) 0.16098(16) 0.0334(5) Uani 1 1 d . . .
H26 H 0.1963 0.6059 0.1245 0.040 Uiso 1 1 calc R . .
C27 C 0.1951(2) 0.52414(10) 0.13764(17) 0.0394(5) Uani 1 1 d . . .
H27 H 0.1246 0.5176 0.0848 0.047 Uiso 1 1 calc R . .
C28 C 0.2560(2) 0.48175(10) 0.19151(18) 0.0405(6) Uani 1 1 d . . .
H28 H 0.2272 0.4457 0.1771 0.049 Uiso 1 1 calc R . .
C29 C 0.3596(2) 0.49273(9) 0.26682(17) 0.0340(5) Uani 1 1 d . . .
H29 H 0.4032 0.4635 0.3030 0.041 Uiso 1 1 calc R . .
N5 N 0.4211(3) 0.67573(11) 1.03054(19) 0.0623(6) Uani 1 1 d . . .
C30 C 0.4053(3) 0.65232(12) 0.9599(2) 0.0520(7) Uani 1 1 d . . .
C31 C 0.3861(5) 0.62219(15) 0.8685(3) 0.0900(12) Uani 1 1 d . . .
H31A H 0.2909 0.6287 0.8362 0.135 Uiso 1 1 calc R . .
H31B H 0.3981 0.5836 0.8824 0.135 Uiso 1 1 calc R . .
H31C H 0.4563 0.6339 0.8253 0.135 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'
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 O2 104.09(6) . 3_666 ?
O1 Fe1 N2 99.26(6) . . ?
O2 Fe1 N2 82.32(6) 3_666 . ?
O1 Fe1 N4 108.45(6) . . ?
O2 Fe1 N4 85.81(6) 3_666 . ?
N2 Fe1 N4 151.78(6) . . ?
O1 Fe1 N3 88.07(6) . . ?
O2 Fe1 N3 165.75(6) 3_666 . ?
N2 Fe1 N3 103.33(6) . . ?
N4 Fe1 N3 83.24(6) . . ?
O1 Fe1 N1 163.53(6) . . ?
O2 Fe1 N1 91.19(6) 3_666 . ?
N2 Fe1 N1 76.40(6) . . ?
N4 Fe1 N1 78.35(6) . . ?
N3 Fe1 N1 77.70(6) . . ?
O5 Cl1 O6 109.38(14) . . ?
O5 Cl1 O7 109.05(14) . . ?
O6 Cl1 O7 108.22(13) . . ?
O5 Cl1 O4 109.85(12) . . ?
O6 Cl1 O4 110.00(12) . . ?
O7 Cl1 O4 110.31(13) . . ?
C1 O1 Fe1 146.17(13) . . ?
C1 O2 Fe1 145.48(13) . 3_666 ?
C24 N1 C12 112.09(15) . . ?
C24 N1 C18 111.95(16) . . ?
C12 N1 C18 109.16(15) . . ?
C24 N1 Fe1 109.48(11) . . ?
C12 N1 Fe1 106.48(12) . . ?
C18 N1 Fe1 107.43(11) . . ?
C17 N2 C13 117.95(18) . . ?
C17 N2 Fe1 126.30(14) . . ?
C13 N2 Fe1 115.46(13) . . ?
C23 N3 C19 118.28(17) . . ?
C23 N3 Fe1 125.54(13) . . ?
C19 N3 Fe1 114.89(13) . . ?
C25 N4 C29 118.40(18) . . ?
C25 N4 Fe1 116.09(13) . . ?
C29 N4 Fe1 124.94(14) . . ?
O2 C1 O1 128.26(18) . . ?
O2 C1 C2 114.99(17) . . ?
O1 C1 C2 116.63(17) . . ?
O3 C2 C3 123.81(18) . . ?
O3 C2 C1 118.33(17) . . ?
C3 C2 C1 117.52(16) . . ?
C4 C3 C8 120.94(18) . . ?
C4 C3 C2 119.81(17) . . ?
C8 C3 C2 119.22(17) . . ?
C5 C4 C3 118.47(19) . . ?
C5 C4 C9 119.60(18) . . ?
C3 C4 C9 121.90(18) . . ?
C6 C5 C4 121.76(19) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 118.61(19) . . ?
C5 C6 C10 120.8(2) . . ?
C7 C6 C10 120.6(2) . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C3 118.25(19) . . ?
C7 C8 C11 119.68(19) . . ?
C3 C8 C11 122.05(18) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C9 H9D 109.5 . . ?
H9A C9 H9D 141.1 . . ?
H9B C9 H9D 56.3 . . ?
H9C C9 H9D 56.3 . . ?
C4 C9 H9E 109.5 . . ?
H9A C9 H9E 56.3 . . ?
H9B C9 H9E 141.1 . . ?
H9C C9 H9E 56.3 . . ?
H9D C9 H9E 109.5 . . ?
C4 C9 H9F 109.5 . . ?
H9A C9 H9F 56.3 . . ?
H9B C9 H9F 56.3 . . ?
H9C C9 H9F 141.1 . . ?
H9D C9 H9F 109.5 . . ?
H9E C9 H9F 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 110.85(16) . . ?
N1 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C14 121.8(2) . . ?
N2 C13 C12 116.40(17) . . ?
C14 C13 C12 121.67(19) . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 118.1(2) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
N2 C17 C16 123.5(2) . . ?
N2 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
N1 C18 C19 112.36(16) . . ?
N1 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N1 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
N3 C19 C20 122.40(19) . . ?
N3 C19 C18 115.53(17) . . ?
C20 C19 C18 121.92(18) . . ?
C19 C20 C21 118.9(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 118.6(2) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
N3 C23 C22 122.69(19) . . ?
N3 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
N1 C24 C25 113.09(16) . . ?
N1 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
N1 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N4 C25 C26 121.86(19) . . ?
N4 C25 C24 116.94(17) . . ?
C26 C25 C24 121.01(19) . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C26 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 118.6(2) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
N4 C29 C28 122.6(2) . . ?
N4 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
N5 C30 C31 179.5(4) . . ?
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 . . ?
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 2.0053(14) . ?
Fe1 O2 2.1522(14) 3_666 ?
Fe1 N2 2.1551(17) . ?
Fe1 N4 2.1574(17) . ?
Fe1 N3 2.2006(16) . ?
Fe1 N1 2.2289(16) . ?
Cl1 O5 1.4250(18) . ?
Cl1 O6 1.4297(19) . ?
Cl1 O7 1.432(2) . ?
Cl1 O4 1.4371(18) . ?
O1 C1 1.255(2) . ?
O2 C1 1.228(2) . ?
O2 Fe1 2.1523(14) 3_666 ?
O3 C2 1.205(2) . ?
N1 C24 1.480(2) . ?
N1 C12 1.483(3) . ?
N1 C18 1.485(2) . ?
N2 C17 1.342(3) . ?
N2 C13 1.351(3) . ?
N3 C23 1.339(3) . ?
N3 C19 1.345(2) . ?
N4 C25 1.343(3) . ?
N4 C29 1.353(3) . ?
C1 C2 1.540(3) . ?
C2 C3 1.495(3) . ?
C3 C4 1.400(3) . ?
C3 C8 1.406(3) . ?
C4 C5 1.392(3) . ?
C4 C9 1.507(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(3) . ?
C6 C10 1.508(3) . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 C11 1.509(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
C9 H9F 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.508(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.387(3) . ?
C14 C15 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.507(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.378(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.513(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.391(3) . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N5 C30 1.126(4) . ?
C30 C31 1.453(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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
O2 Fe1 O1 C1 48.4(2) 3_666 . . . ?
N2 Fe1 O1 C1 132.7(2) . . . . ?
N4 Fe1 O1 C1 -41.9(3) . . . . ?
N3 Fe1 O1 C1 -124.1(2) . . . . ?
N1 Fe1 O1 C1 -154.1(2) . . . . ?
O1 Fe1 N1 C24 130.9(2) . . . . ?
O2 Fe1 N1 C24 -70.81(13) 3_666 . . . ?
N2 Fe1 N1 C24 -152.62(14) . . . . ?
N4 Fe1 N1 C24 14.66(12) . . . . ?
N3 Fe1 N1 C24 100.19(13) . . . . ?
O1 Fe1 N1 C12 -107.7(2) . . . . ?
O2 Fe1 N1 C12 50.56(12) 3_666 . . . ?
N2 Fe1 N1 C12 -31.25(12) . . . . ?
N4 Fe1 N1 C12 136.03(13) . . . . ?
N3 Fe1 N1 C12 -138.44(13) . . . . ?
O1 Fe1 N1 C18 9.1(3) . . . . ?
O2 Fe1 N1 C18 167.41(12) 3_666 . . . ?
N2 Fe1 N1 C18 85.60(12) . . . . ?
N4 Fe1 N1 C18 -107.12(13) . . . . ?
N3 Fe1 N1 C18 -21.59(12) . . . . ?
O1 Fe1 N2 C17 -3.95(17) . . . . ?
O2 Fe1 N2 C17 99.16(17) 3_666 . . . ?
N4 Fe1 N2 C17 165.14(15) . . . . ?
N3 Fe1 N2 C17 -94.15(17) . . . . ?
N1 Fe1 N2 C17 -167.74(17) . . . . ?
O1 Fe1 N2 C13 -177.54(14) . . . . ?
O2 Fe1 N2 C13 -74.43(14) 3_666 . . . ?
N4 Fe1 N2 C13 -8.5(2) . . . . ?
N3 Fe1 N2 C13 92.26(14) . . . . ?
N1 Fe1 N2 C13 18.67(14) . . . . ?
O1 Fe1 N3 C23 24.96(16) . . . . ?
O2 Fe1 N3 C23 -123.9(2) 3_666 . . . ?
N2 Fe1 N3 C23 124.03(16) . . . . ?
N4 Fe1 N3 C23 -83.87(16) . . . . ?
N1 Fe1 N3 C23 -163.37(17) . . . . ?
O1 Fe1 N3 C19 -168.32(14) . . . . ?
O2 Fe1 N3 C19 42.8(3) 3_666 . . . ?
N2 Fe1 N3 C19 -69.26(14) . . . . ?
N4 Fe1 N3 C19 82.84(13) . . . . ?
N1 Fe1 N3 C19 3.34(13) . . . . ?
O1 Fe1 N4 C25 -165.38(13) . . . . ?
O2 Fe1 N4 C25 91.16(14) 3_666 . . . ?
N2 Fe1 N4 C25 26.0(2) . . . . ?
N3 Fe1 N4 C25 -79.70(14) . . . . ?
N1 Fe1 N4 C25 -0.92(14) . . . . ?
O1 Fe1 N4 C29 5.73(18) . . . . ?
O2 Fe1 N4 C29 -97.73(17) 3_666 . . . ?
N2 Fe1 N4 C29 -162.91(15) . . . . ?
N3 Fe1 N4 C29 91.41(17) . . . . ?
N1 Fe1 N4 C29 170.19(18) . . . . ?
Fe1 O2 C1 O1 -37.4(4) 3_666 . . . ?
Fe1 O2 C1 C2 146.78(18) 3_666 . . . ?
Fe1 O1 C1 O2 -26.8(4) . . . . ?
Fe1 O1 C1 C2 148.93(18) . . . . ?
O2 C1 C2 O3 122.3(2) . . . . ?
O1 C1 C2 O3 -54.1(3) . . . . ?
O2 C1 C2 C3 -51.3(2) . . . . ?
O1 C1 C2 C3 132.41(19) . . . . ?
O3 C2 C3 C4 125.0(2) . . . . ?
C1 C2 C3 C4 -61.8(2) . . . . ?
O3 C2 C3 C8 -56.9(3) . . . . ?
C1 C2 C3 C8 116.2(2) . . . . ?
C8 C3 C4 C5 -0.6(3) . . . . ?
C2 C3 C4 C5 177.42(18) . . . . ?
C8 C3 C4 C9 177.36(19) . . . . ?
C2 C3 C4 C9 -4.6(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C9 C4 C5 C6 -179.36(19) . . . . ?
C4 C5 C6 C7 1.8(3) . . . . ?
C4 C5 C6 C10 -178.5(2) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C10 C6 C7 C8 -180.0(2) . . . . ?
C6 C7 C8 C3 -1.7(3) . . . . ?
C6 C7 C8 C11 179.8(2) . . . . ?
C4 C3 C8 C7 2.1(3) . . . . ?
C2 C3 C8 C7 -175.98(18) . . . . ?
C4 C3 C8 C11 -179.4(2) . . . . ?
C2 C3 C8 C11 2.6(3) . . . . ?
C24 N1 C12 C13 159.65(16) . . . . ?
C18 N1 C12 C13 -75.7(2) . . . . ?
Fe1 N1 C12 C13 39.96(18) . . . . ?
C17 N2 C13 C14 1.1(3) . . . . ?
Fe1 N2 C13 C14 175.25(17) . . . . ?
C17 N2 C13 C12 -175.59(18) . . . . ?
Fe1 N2 C13 C12 -1.4(2) . . . . ?
N1 C12 C13 N2 -27.2(2) . . . . ?
N1 C12 C13 C14 156.1(2) . . . . ?
N2 C13 C14 C15 -2.0(3) . . . . ?
C12 C13 C14 C15 174.6(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C13 N2 C17 C16 0.7(3) . . . . ?
Fe1 N2 C17 C16 -172.75(16) . . . . ?
C15 C16 C17 N2 -1.6(3) . . . . ?
C24 N1 C18 C19 -83.5(2) . . . . ?
C12 N1 C18 C19 151.79(16) . . . . ?
Fe1 N1 C18 C19 36.71(18) . . . . ?
C23 N3 C19 C20 -0.2(3) . . . . ?
Fe1 N3 C19 C20 -167.97(16) . . . . ?
C23 N3 C19 C18 -175.84(17) . . . . ?
Fe1 N3 C19 C18 16.4(2) . . . . ?
N1 C18 C19 N3 -36.8(2) . . . . ?
N1 C18 C19 C20 147.55(19) . . . . ?
N3 C19 C20 C21 -0.6(3) . . . . ?
C18 C19 C20 C21 174.8(2) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C19 N3 C23 C22 0.8(3) . . . . ?
Fe1 N3 C23 C22 167.12(16) . . . . ?
C21 C22 C23 N3 -0.6(3) . . . . ?
C12 N1 C24 C25 -143.49(17) . . . . ?
C18 N1 C24 C25 93.46(19) . . . . ?
Fe1 N1 C24 C25 -25.6(2) . . . . ?
C29 N4 C25 C26 -0.1(3) . . . . ?
Fe1 N4 C25 C26 171.61(15) . . . . ?
C29 N4 C25 C24 174.80(18) . . . . ?
Fe1 N4 C25 C24 -13.5(2) . . . . ?
N1 C24 C25 N4 26.9(3) . . . . ?
N1 C24 C25 C26 -158.16(18) . . . . ?
N4 C25 C26 C27 0.6(3) . . . . ?
C24 C25 C26 C27 -174.15(19) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C25 N4 C29 C28 -0.9(3) . . . . ?
Fe1 N4 C29 C28 -171.84(17) . . . . ?
C27 C28 C29 N4 1.5(4) . . . . ?
