#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304335.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_4304335
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         'C80 H70 Fe2 N8 O6, 2(Cl O4), 4(C H2 Cl2)'
_chemical_formula_sum            'C84 H78 Cl10 Fe2 N8 O14'
_chemical_formula_weight         1887.73
_chemical_name_common            '[(TPA)Fe(ptolylBF)ClO4]2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.230(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.309(5)
_cell_length_b                   16.427(2)
_cell_length_c                   18.389(3)
_cell_measurement_reflns_used    3295
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.32
_cell_volume                     8410(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens 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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25086
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_correction_T_min  0.8675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0465
_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)+(0.0576P)²+10.0782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                5651
_reflns_number_total             7464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701823y_si_4.cif
_cod_data_source_block           '[(TPA)Fe(ptolylBF)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_database_code               4304335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.217759(15) 0.85901(2) 0.40985(2) 0.02300(12) Uani 1 1 d . . .
Cl1 Cl 0.60670(3) 0.71334(5) 0.43710(5) 0.0351(2) Uani 1 1 d . . .
O1 O 0.23247(7) 0.83426(12) 0.53680(12) 0.0291(5) Uani 1 1 d . . .
O2 O 0.23986(7) 0.72200(12) 0.61034(12) 0.0287(5) Uani 1 1 d . . .
O3 O 0.15746(7) 0.86846(12) 0.57541(12) 0.0313(5) Uani 1 1 d . . .
O4 O 0.59449(11) 0.7494(2) 0.49506(17) 0.0796(10) Uani 1 1 d . . .
O5 O 0.59208(11) 0.62978(17) 0.42752(18) 0.0792(10) Uani 1 1 d . . .
O6 O 0.58289(9) 0.75513(16) 0.36047(15) 0.0548(7) Uani 1 1 d . . .
O7 O 0.65755(8) 0.71683(15) 0.46726(14) 0.0467(6) Uani 1 1 d . . .
N1 N 0.16937(9) 0.96421(14) 0.40103(14) 0.0293(6) Uani 1 1 d . . .
N2 N 0.26566(9) 0.95917(15) 0.46350(15) 0.0322(6) Uani 1 1 d . . .
N3 N 0.19209(8) 0.90092(14) 0.28340(14) 0.0257(5) Uani 1 1 d . . .
N4 N 0.15141(9) 0.79858(15) 0.37893(14) 0.0289(6) Uani 1 1 d . . .
C1 C 0.22516(10) 0.79334(17) 0.58593(16) 0.0236(6) Uani 1 1 d . . .
C2 C 0.19169(10) 0.82838(17) 0.61994(17) 0.0240(6) Uani 1 1 d . . .
C3 C 0.20134(10) 0.80751(17) 0.70616(16) 0.0236(6) Uani 1 1 d . . .
C4 C 0.24523(10) 0.82964(17) 0.77198(17) 0.0246(6) Uani 1 1 d . . .
C5 C 0.25345(11) 0.81153(18) 0.85152(17) 0.0289(7) Uani 1 1 d . . .
H5 H 0.2837 0.8242 0.8962 0.035 Uiso 1 1 calc R . .
C6 C 0.21856(12) 0.77584(18) 0.86587(18) 0.0325(7) Uani 1 1 d . . .
H6 H 0.2244 0.7649 0.9204 0.039 Uiso 1 1 calc R . .
C7 C 0.17447(11) 0.75548(18) 0.80073(17) 0.0294(7) Uani 1 1 d . . .
H7 H 0.1502 0.7319 0.8113 0.035 Uiso 1 1 calc R . .
C8 C 0.16556(10) 0.76926(17) 0.72035(17) 0.0254(6) Uani 1 1 d . . .
C9 C 0.28234(10) 0.87879(17) 0.76278(16) 0.0244(6) Uani 1 1 d . . .
C10 C 0.27100(11) 0.95400(18) 0.72388(18) 0.0298(7) Uani 1 1 d . . .
H10 H 0.2383 0.9705 0.6958 0.036 Uiso 1 1 calc R . .
C11 C 0.30633(11) 1.0050(2) 0.72535(19) 0.0353(7) Uani 1 1 d . . .
H11 H 0.2975 1.0568 0.6998 0.042 Uiso 1 1 calc R . .
C12 C 0.35422(11) 0.9828(2) 0.76303(19) 0.0340(7) Uani 1 1 d . . .
C13 C 0.36563(11) 0.9069(2) 0.8013(2) 0.0364(8) Uani 1 1 d . . .
H13 H 0.3982 0.8896 0.8274 0.044 Uiso 1 1 calc R . .
C14 C 0.33047(11) 0.8563(2) 0.80188(19) 0.0351(7) Uani 1 1 d . . .
H14 H 0.3393 0.8055 0.8294 0.042 Uiso 1 1 calc R . .
C15 C 0.39321(13) 1.0377(2) 0.7656(2) 0.0465(9) Uani 1 1 d . . .
H15A H 0.3793 1.0901 0.7405 0.070 Uiso 1 1 calc R . .
H15B H 0.4086 1.0124 0.7353 0.070 Uiso 1 1 calc R . .
H15C H 0.4171 1.0463 0.8225 0.070 Uiso 1 1 calc R . .
C16 C 0.11943(11) 0.73817(17) 0.65434(17) 0.0276(7) Uani 1 1 d . . .
C17 C 0.07641(11) 0.74782(18) 0.65905(19) 0.0311(7) Uani 1 1 d . . .
H17 H 0.0761 0.7790 0.7023 0.037 Uiso 1 1 calc R . .
C18 C 0.03434(12) 0.71286(19) 0.6019(2) 0.0366(8) Uani 1 1 d . . .
H18 H 0.0055 0.7209 0.6063 0.044 Uiso 1 1 calc R . .
C19 C 0.03325(12) 0.66581(19) 0.5378(2) 0.0370(8) Uani 1 1 d . . .
C20 C 0.07618(12) 0.6568(2) 0.5332(2) 0.0399(8) Uani 1 1 d . . .
H20 H 0.0765 0.6256 0.4900 0.048 Uiso 1 1 calc R . .
C21 C 0.11815(12) 0.6921(2) 0.59013(19) 0.0358(8) Uani 1 1 d . . .
H21 H 0.1468 0.6847 0.5853 0.043 Uiso 1 1 calc R . .
C22 C -0.01236(13) 0.6265(2) 0.4761(2) 0.0518(10) Uani 1 1 d . . .
H22A H -0.0396 0.6475 0.4830 0.078 Uiso 1 1 calc R . .
H22B H -0.0101 0.5674 0.4843 0.078 Uiso 1 1 calc R . .
H22C H -0.0171 0.6390 0.4208 0.078 Uiso 1 1 calc R . .
C23 C 0.19737(12) 1.00981(19) 0.47802(18) 0.0374(8) Uani 1 1 d . . .
H23A H 0.1964 0.9805 0.5243 0.045 Uiso 1 1 calc R . .
H23B H 0.1830 1.0644 0.4741 0.045 Uiso 1 1 calc R . .
C24 C 0.24821(13) 1.01843(18) 0.49287(17) 0.0354(8) Uani 1 1 d . . .
C25 C 0.27666(15) 1.0843(2) 0.53480(19) 0.0487(10) Uani 1 1 d . . .
H25 H 0.2641 1.1260 0.5552 0.058 Uiso 1 1 calc R . .
C26 C 0.32274(17) 1.0884(2) 0.5463(2) 0.0574(11) Uani 1 1 d . . .
H26 H 0.3427 1.1324 0.5765 0.069 Uiso 1 1 calc R . .
C27 C 0.34045(14) 1.0298(2) 0.5147(2) 0.0541(10) Uani 1 1 d . . .
H27 H 0.3721 1.0333 0.5206 0.065 Uiso 1 1 calc R . .
C28 C 0.31075(13) 0.9655(2) 0.4741(2) 0.0456(9) Uani 1 1 d . . .
H28 H 0.3228 0.9238 0.4527 0.055 Uiso 1 1 calc R . .
C29 C 0.16276(12) 1.01535(18) 0.33027(17) 0.0300(7) Uani 1 1 d . . .
H29A H 0.1887 1.0565 0.3485 0.036 Uiso 1 1 calc R . .
H29B H 0.1318 1.0447 0.3100 0.036 Uiso 1 1 calc R . .
C30 C 0.16318(10) 0.96671(17) 0.26136(17) 0.0251(6) Uani 1 1 d . . .
C31 C 0.13829(10) 0.99184(18) 0.18097(17) 0.0285(7) Uani 1 1 d . . .
H31 H 0.1179 1.0382 0.1671 0.034 Uiso 1 1 calc R . .
C32 C 0.14343(11) 0.94852(19) 0.12109(18) 0.0318(7) Uani 1 1 d . . .
H32 H 0.1263 0.9641 0.0653 0.038 Uiso 1 1 calc R . .
C33 C 0.17382(11) 0.88239(19) 0.14342(18) 0.0323(7) Uani 1 1 d . . .
H33 H 0.1784 0.8523 0.1035 0.039 Uiso 1 1 calc R . .
C34 C 0.19743(11) 0.86063(18) 0.22491(18) 0.0297(7) Uani 1 1 d . . .
H34 H 0.2184 0.8150 0.2401 0.036 Uiso 1 1 calc R . .
C35 C 0.12312(12) 0.9334(2) 0.3934(2) 0.0369(8) Uani 1 1 d . . .
H35A H 0.0967 0.9655 0.3509 0.044 Uiso 1 1 calc R . .
H35B H 0.1222 0.9424 0.4458 0.044 Uiso 1 1 calc R . .
C36 C 0.11414(11) 0.8442(2) 0.37147(17) 0.0317(7) Uani 1 1 d . . .
C37 C 0.06919(12) 0.8112(2) 0.3492(2) 0.0438(9) Uani 1 1 d . . .
H37 H 0.0431 0.8450 0.3426 0.053 Uiso 1 1 calc R . .
C38 C 0.06293(14) 0.7280(3) 0.3366(2) 0.0522(10) Uani 1 1 d . . .
H38 H 0.0326 0.7037 0.3225 0.063 Uiso 1 1 calc R . .
C39 C 0.10115(13) 0.6812(2) 0.3447(2) 0.0480(9) Uani 1 1 d . . .
H39 H 0.0977 0.6240 0.3361 0.058 Uiso 1 1 calc R . .
C40 C 0.14436(12) 0.7180(2) 0.3652(2) 0.0374(8) Uani 1 1 d . . .
H40 H 0.1706 0.6852 0.3701 0.045 Uiso 1 1 calc R . .
C41 C 0.97662(13) 0.1213(3) 0.9565(2) 0.0542(10) Uani 1 1 d . . .
H41A H 0.9704 0.1551 0.9953 0.065 Uiso 1 1 calc R . .
H41B H 0.9598 0.0688 0.9500 0.065 Uiso 1 1 calc R . .
Cl2 Cl 1.03847(3) 0.10316(6) 0.99777(6) 0.0512(2) Uani 1 1 d . . .
Cl3 Cl 0.95310(4) 0.17105(7) 0.86124(6) 0.0576(3) Uani 1 1 d . . .
C42 C 0.0000 0.5930(4) 0.7500 0.0565(14) Uani 1 2 d S . .
H42A H 0.0244 0.6273 0.7486 0.068 Uiso 1 1 d PR . .
Cl4 Cl 0.02520(4) 0.53331(8) 0.83851(7) 0.0729(3) Uani 1 1 d . . .
C43 C 0.5000 0.5986(3) 0.2500 0.0495(13) Uani 1 2 d S . .
H43A H 0.5256 0.6330 0.2866 0.059 Uiso 1 1 d PR . .
Cl5 Cl 0.47936(4) 0.53919(10) 0.30587(7) 0.0884(4) Uani 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
O2 Fe1 N4 106.55(9) 7_566 . ?
O2 Fe1 N2 102.09(9) 7_566 . ?
N4 Fe1 N2 150.85(10) . . ?
O2 Fe1 N3 88.00(8) 7_566 . ?
N4 Fe1 N3 91.36(9) . . ?
N2 Fe1 N3 94.99(9) . . ?
O2 Fe1 O1 103.64(8) 7_566 . ?
N4 Fe1 O1 84.39(8) . . ?
N2 Fe1 O1 83.72(9) . . ?
N3 Fe1 O1 168.32(8) . . ?
O2 Fe1 N1 164.44(8) 7_566 . ?
N4 Fe1 N1 78.29(9) . . ?
N2 Fe1 N1 75.51(10) . . ?
N3 Fe1 N1 77.00(8) . . ?
O1 Fe1 N1 91.46(8) . . ?
O4 Cl1 O7 109.15(17) . . ?
O4 Cl1 O5 108.2(2) . . ?
O7 Cl1 O5 108.85(18) . . ?
O4 Cl1 O6 110.00(17) . . ?
O7 Cl1 O6 110.42(15) . . ?
O5 Cl1 O6 110.20(17) . . ?
C1 O1 Fe1 149.55(19) . . ?
C1 O2 Fe1 134.85(18) . 7_566 ?
C35 N1 C29 111.9(2) . . ?
C35 N1 C23 112.9(2) . . ?
C29 N1 C23 109.6(2) . . ?
C35 N1 Fe1 109.93(18) . . ?
C29 N1 Fe1 108.49(17) . . ?
C23 N1 Fe1 103.56(18) . . ?
C28 N2 C24 118.8(3) . . ?
C28 N2 Fe1 126.7(2) . . ?
C24 N2 Fe1 114.5(2) . . ?
C34 N3 C30 118.0(2) . . ?
C34 N3 Fe1 125.3(2) . . ?
C30 N3 Fe1 116.11(18) . . ?
C36 N4 C40 118.1(3) . . ?
C36 N4 Fe1 117.6(2) . . ?
C40 N4 Fe1 124.3(2) . . ?
O1 C1 O2 127.5(3) . . ?
O1 C1 C2 118.7(2) . . ?
O2 C1 C2 113.8(2) . . ?
O3 C2 C3 121.7(3) . . ?
O3 C2 C1 118.9(2) . . ?
C3 C2 C1 119.3(2) . . ?
C4 C3 C8 120.3(2) . . ?
C4 C3 C2 119.6(2) . . ?
C8 C3 C2 120.1(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C9 117.1(3) . . ?
C3 C4 C9 123.5(2) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C3 118.6(3) . . ?
C7 C8 C16 117.3(3) . . ?
C3 C8 C16 124.0(2) . . ?
C10 C9 C14 117.6(3) . . ?
C10 C9 C4 120.8(3) . . ?
C14 C9 C4 121.0(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.2(3) . . ?
C11 C12 C15 122.5(3) . . ?
C13 C12 C15 120.3(3) . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 117.5(3) . . ?
C21 C16 C8 121.4(3) . . ?
C17 C16 C8 120.9(3) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 117.3(3) . . ?
C20 C19 C22 121.2(3) . . ?
C18 C19 C22 121.5(3) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C16 121.5(3) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 109.7(2) . . ?
N1 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
N1 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N2 C24 C25 120.7(3) . . ?
N2 C24 C23 116.9(3) . . ?
C25 C24 C23 122.3(3) . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 117.8(4) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
N2 C28 C27 122.8(4) . . ?
N2 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
N1 C29 C30 112.8(2) . . ?
N1 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
N1 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N3 C30 C31 122.3(3) . . ?
N3 C30 C29 115.9(2) . . ?
C31 C30 C29 121.7(3) . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 118.8(3) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
N3 C34 C33 122.9(3) . . ?
N3 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
N1 C35 C36 114.3(2) . . ?
N1 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
N1 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
N4 C36 C37 122.0(3) . . ?
N4 C36 C35 117.9(3) . . ?
C37 C36 C35 120.0(3) . . ?
C36 C37 C38 118.9(3) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C38 119.0(4) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
N4 C40 C39 122.9(3) . . ?
N4 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
Cl2 C41 Cl3 112.7(2) . . ?
Cl2 C41 H41A 109.1 . . ?
Cl3 C41 H41A 109.1 . . ?
Cl2 C41 H41B 109.1 . . ?
Cl3 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
Cl4 C42 Cl4 111.8(3) 2_556 . ?
Cl4 C42 H42A 109.3 2_556 . ?
Cl4 C42 H42A 109.2 . . ?
Cl5 C43 Cl5 111.9(3) . 2_655 ?
Cl5 C43 H43A 109.5 . . ?
Cl5 C43 H43A 109.0 2_655 . ?
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 O2 2.0298(19) 7_566 ?
Fe1 N4 2.132(3) . ?
Fe1 N2 2.139(3) . ?
Fe1 N3 2.195(2) . ?
Fe1 O1 2.2008(19) . ?
Fe1 N1 2.255(2) . ?
Cl1 O4 1.416(3) . ?
Cl1 O7 1.427(2) . ?
Cl1 O5 1.432(3) . ?
Cl1 O6 1.432(2) . ?
O1 C1 1.229(3) . ?
O2 C1 1.264(3) . ?
O2 Fe1 2.0297(19) 7_566 ?
O3 C2 1.204(3) . ?
N1 C35 1.479(4) . ?
N1 C29 1.482(3) . ?
N1 C23 1.483(4) . ?
N2 C28 1.338(4) . ?
N2 C24 1.345(4) . ?
N3 C34 1.337(4) . ?
N3 C30 1.347(4) . ?
N4 C36 1.340(4) . ?
N4 C40 1.347(4) . ?
C1 C2 1.556(4) . ?
C2 C3 1.512(4) . ?
C3 C4 1.401(4) . ?
C3 C8 1.409(4) . ?
C4 C5 1.396(4) . ?
C4 C9 1.487(4) . ?
C5 C6 1.368(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(4) . ?
C7 H7 0.9500 . ?
C8 C16 1.489(4) . ?
C9 C10 1.390(4) . ?
C9 C14 1.390(4) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(5) . ?
C12 C15 1.501(4) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.388(4) . ?
C16 C17 1.398(4) . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(5) . ?
C19 C22 1.504(5) . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.493(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.389(5) . ?
C25 C26 1.361(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.503(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.382(4) . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.511(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.384(5) . ?
C37 C38 1.385(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.368(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 Cl2 1.752(4) . ?
C41 Cl3 1.761(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 Cl4 1.749(3) 2_556 ?
C42 Cl4 1.749(3) . ?
C42 H42A 0.9596 . ?
C43 Cl5 1.741(3) . ?
C43 Cl5 1.741(3) 2_655 ?
C43 H43A 0.9596 . ?
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 -81.8(4) 7_566 . . . ?
N4 Fe1 O1 C1 23.9(4) . . . . ?
N2 Fe1 O1 C1 177.2(4) . . . . ?
N3 Fe1 O1 C1 93.0(5) . . . . ?
N1 Fe1 O1 C1 102.0(4) . . . . ?
O2 Fe1 N1 C35 119.3(3) 7_566 . . . ?
N4 Fe1 N1 C35 9.41(18) . . . . ?
N2 Fe1 N1 C35 -157.7(2) . . . . ?
N3 Fe1 N1 C35 103.58(19) . . . . ?
O1 Fe1 N1 C35 -74.55(18) . . . . ?
O2 Fe1 N1 C29 -3.4(4) 7_566 . . . ?
N4 Fe1 N1 C29 -113.3(2) . . . . ?
N2 Fe1 N1 C29 79.7(2) . . . . ?
N3 Fe1 N1 C29 -19.08(18) . . . . ?
O1 Fe1 N1 C29 162.78(19) . . . . ?
O2 Fe1 N1 C23 -119.8(3) 7_566 . . . ?
N4 Fe1 N1 C23 130.30(19) . . . . ?
N2 Fe1 N1 C23 -36.79(18) . . . . ?
N3 Fe1 N1 C23 -135.53(19) . . . . ?
O1 Fe1 N1 C23 46.34(18) . . . . ?
O2 Fe1 N2 C28 4.1(3) 7_566 . . . ?
N4 Fe1 N2 C28 173.3(2) . . . . ?
N3 Fe1 N2 C28 -84.9(3) . . . . ?
O1 Fe1 N2 C28 106.8(3) . . . . ?
N1 Fe1 N2 C28 -160.1(3) . . . . ?
O2 Fe1 N2 C24 -171.88(19) 7_566 . . . ?
N4 Fe1 N2 C24 -2.7(3) . . . . ?
N3 Fe1 N2 C24 99.1(2) . . . . ?
O1 Fe1 N2 C24 -69.2(2) . . . . ?
N1 Fe1 N2 C24 23.92(19) . . . . ?
O2 Fe1 N3 C34 16.1(2) 7_566 . . . ?
N4 Fe1 N3 C34 -90.5(2) . . . . ?
N2 Fe1 N3 C34 118.0(2) . . . . ?
O1 Fe1 N3 C34 -158.9(4) . . . . ?
N1 Fe1 N3 C34 -168.1(3) . . . . ?
O2 Fe1 N3 C30 -173.5(2) 7_566 . . . ?
N4 Fe1 N3 C30 80.0(2) . . . . ?
N2 Fe1 N3 C30 -71.5(2) . . . . ?
O1 Fe1 N3 C30 11.6(5) . . . . ?
N1 Fe1 N3 C30 2.4(2) . . . . ?
O2 Fe1 N4 C36 -166.95(19) 7_566 . . . ?
N2 Fe1 N4 C36 24.1(3) . . . . ?
N3 Fe1 N4 C36 -78.6(2) . . . . ?
O1 Fe1 N4 C36 90.5(2) . . . . ?
N1 Fe1 N4 C36 -2.2(2) . . . . ?
O2 Fe1 N4 C40 12.0(3) 7_566 . . . ?
N2 Fe1 N4 C40 -156.9(2) . . . . ?
N3 Fe1 N4 C40 100.3(2) . . . . ?
O1 Fe1 N4 C40 -90.6(2) . . . . ?
N1 Fe1 N4 C40 176.7(3) . . . . ?
Fe1 O1 C1 O2 74.0(5) . . . . ?
Fe1 O1 C1 C2 -102.0(4) . . . . ?
Fe1 O2 C1 O1 2.9(5) 7_566 . . . ?
Fe1 O2 C1 C2 178.99(18) 7_566 . . . ?
O1 C1 C2 O3 35.8(4) . . . . ?
O2 C1 C2 O3 -140.7(3) . . . . ?
O1 C1 C2 C3 -147.5(3) . . . . ?
O2 C1 C2 C3 36.0(4) . . . . ?
O3 C2 C3 C4 -122.9(3) . . . . ?
C1 C2 C3 C4 60.5(4) . . . . ?
O3 C2 C3 C8 54.3(4) . . . . ?
C1 C2 C3 C8 -122.3(3) . . . . ?
C8 C3 C4 C5 1.5(4) . . . . ?
C2 C3 C4 C5 178.7(3) . . . . ?
C8 C3 C4 C9 -172.4(3) . . . . ?
C2 C3 C4 C9 4.8(4) . . . . ?
C3 C4 C5 C6 -2.8(4) . . . . ?
C9 C4 C5 C6 171.5(3) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
C6 C7 C8 C3 -2.7(4) . . . . ?
C6 C7 C8 C16 174.0(3) . . . . ?
C4 C3 C8 C7 1.2(4) . . . . ?
C2 C3 C8 C7 -176.0(3) . . . . ?
C4 C3 C8 C16 -175.3(3) . . . . ?
C2 C3 C8 C16 7.5(4) . . . . ?
C5 C4 C9 C10 -119.5(3) . . . . ?
C3 C4 C9 C10 54.6(4) . . . . ?
C5 C4 C9 C14 51.9(4) . . . . ?
C3 C4 C9 C14 -134.0(3) . . . . ?
C14 C9 C10 C11 -1.1(4) . . . . ?
C4 C9 C10 C11 170.6(3) . . . . ?
C9 C10 C11 C12 2.1(5) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C10 C11 C12 C15 -179.7(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C15 C12 C13 C14 178.0(3) . . . . ?
C12 C13 C14 C9 1.4(5) . . . . ?
C10 C9 C14 C13 -0.6(4) . . . . ?
C4 C9 C14 C13 -172.3(3) . . . . ?
C7 C8 C16 C21 -130.2(3) . . . . ?
C3 C8 C16 C21 46.3(4) . . . . ?
C7 C8 C16 C17 43.6(4) . . . . ?
C3 C8 C16 C17 -139.9(3) . . . . ?
C21 C16 C17 C18 0.0(4) . . . . ?
C8 C16 C17 C18 -174.1(3) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C17 C18 C19 C22 179.1(3) . . . . ?
C18 C19 C20 C21 0.7(5) . . . . ?
C22 C19 C20 C21 -179.4(3) . . . . ?
C19 C20 C21 C16 -0.1(5) . . . . ?
C17 C16 C21 C20 -0.3(5) . . . . ?
C8 C16 C21 C20 173.8(3) . . . . ?
C35 N1 C23 C24 164.1(2) . . . . ?
C29 N1 C23 C24 -70.4(3) . . . . ?
Fe1 N1 C23 C24 45.2(3) . . . . ?
C28 N2 C24 C25 -1.2(4) . . . . ?
Fe1 N2 C24 C25 175.2(2) . . . . ?
C28 N2 C24 C23 178.7(3) . . . . ?
Fe1 N2 C24 C23 -5.0(3) . . . . ?
N1 C23 C24 N2 -29.4(4) . . . . ?
N1 C23 C24 C25 150.4(3) . . . . ?
N2 C24 C25 C26 -0.2(5) . . . . ?
C23 C24 C25 C26 179.9(3) . . . . ?
C24 C25 C26 C27 2.1(5) . . . . ?
C25 C26 C27 C28 -2.5(5) . . . . ?
C24 N2 C28 C27 0.7(5) . . . . ?
Fe1 N2 C28 C27 -175.1(3) . . . . ?
C26 C27 C28 N2 1.1(5) . . . . ?
C35 N1 C29 C30 -88.6(3) . . . . ?
C23 N1 C29 C30 145.3(3) . . . . ?
Fe1 N1 C29 C30 32.9(3) . . . . ?
C34 N3 C30 C31 1.8(4) . . . . ?
Fe1 N3 C30 C31 -169.4(2) . . . . ?
C34 N3 C30 C29 -173.3(3) . . . . ?
Fe1 N3 C30 C29 15.5(3) . . . . ?
N1 C29 C30 N3 -33.4(4) . . . . ?
N1 C29 C30 C31 151.5(3) . . . . ?
N3 C30 C31 C32 -0.5(4) . . . . ?
C29 C30 C31 C32 174.3(3) . . . . ?
C30 C31 C32 C33 -1.1(4) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
C30 N3 C34 C33 -1.6(4) . . . . ?
Fe1 N3 C34 C33 168.7(2) . . . . ?
C32 C33 C34 N3 0.1(5) . . . . ?
C29 N1 C35 C36 105.6(3) . . . . ?
C23 N1 C35 C36 -130.1(3) . . . . ?
Fe1 N1 C35 C36 -15.0(3) . . . . ?
C40 N4 C36 C37 -1.0(4) . . . . ?
Fe1 N4 C36 C37 178.0(2) . . . . ?
C40 N4 C36 C35 175.2(3) . . . . ?
Fe1 N4 C36 C35 -5.8(3) . . . . ?
N1 C35 C36 N4 14.4(4) . . . . ?
N1 C35 C36 C37 -169.2(3) . . . . ?
N4 C36 C37 C38 2.0(5) . . . . ?
C35 C36 C37 C38 -174.2(3) . . . . ?
C36 C37 C38 C39 -1.5(5) . . . . ?
C37 C38 C39 C40 0.2(5) . . . . ?
C36 N4 C40 C39 -0.4(5) . . . . ?
Fe1 N4 C40 C39 -179.3(2) . . . . ?
C38 C39 C40 N4 0.8(5) . . . . ?
