#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:42:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179859 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015598.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_7015598
loop_
_publ_author_name
'Wu, Guiling'
'Mei, Fusheng'
'Gao, Qian'
'Han, Fang'
'Lan, Shemin'
'Zhang, Jianming'
'Li, Dongfeng'
_publ_section_title
;
 Syntheses, structures and properties of a series of non-heme
 alkoxide-Fe(III) complexes of a benzimidazolyl-rich ligand as models
 for lipoxygenase.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6433
_journal_page_last               6439
_journal_paper_doi               10.1039/c0dt01760d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C41 H48 Cl3 Fe N10 O13'
_chemical_formula_weight         1051.09
_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                95.8751(19)
_cell_angle_beta                 102.746(3)
_cell_angle_gamma                114.876(4)
_cell_formula_units_Z            2
_cell_length_a                   12.203(4)
_cell_length_b                   13.723(5)
_cell_length_c                   19.511(6)
_cell_measurement_reflns_used    8482
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4626
_cell_measurement_theta_min      1.6770
_cell_volume                     2820.0(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       dtprofit.ref
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28719
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_correction_T_min  0.8638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
The unit cell contains 2 n-PrOH and 4 acetonitrile molecules which have been treated
as a diffuse contribution to the overall scattering without specific atom positions
by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0969P)²+2.5266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                8700
_reflns_number_total             9901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01760d.txt
_cod_data_source_block           Fe(OPr)(Hmedtb).(ClO4)3.2MeCN.n-PrOH
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2820.1(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015598
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 0.36360(4) 0.90760(4) 0.20037(2) 0.03659(16) Uani 1 1 d . . .
O1 O 0.4453(2) 0.89195(19) 0.13671(13) 0.0488(6) Uani 1 1 d . . .
N1 N 0.2696(3) 0.9494(2) 0.28230(14) 0.0385(6) Uani 1 1 d . . .
N2 N 0.4862(3) 0.9012(2) 0.30562(14) 0.0384(6) Uani 1 1 d . . .
N3 N 0.7354(3) 0.9314(2) 0.42092(15) 0.0429(6) Uani 1 1 d . . .
H3 H 0.6974 0.8590 0.4090 0.052 Uiso 1 1 calc R . .
N4 N 0.7885(3) 1.1029(2) 0.41447(16) 0.0445(7) Uani 1 1 d . . .
N5 N 0.4592(3) 1.0783(2) 0.23019(15) 0.0390(6) Uani 1 1 d . . .
N6 N 0.4564(3) 1.2364(2) 0.26421(17) 0.0500(7) Uani 1 1 d . . .
N7 N 0.1981(3) 0.9022(2) 0.13815(14) 0.0402(6) Uani 1 1 d . . .
N8 N -0.0006(3) 0.8713(2) 0.12321(15) 0.0447(7) Uani 1 1 d . . .
N9 N 0.2700(3) 0.7406(2) 0.20638(15) 0.0417(6) Uani 1 1 d . . .
N10 N 0.2752(3) 0.5974(2) 0.24796(17) 0.0473(7) Uani 1 1 d . . .
C1 C 0.1313(3) 0.8835(3) 0.24803(18) 0.0429(7) Uani 1 1 d . . .
H1A H 0.0850 0.9155 0.2703 0.052 Uiso 1 1 calc R . .
H1B H 0.1028 0.8067 0.2540 0.052 Uiso 1 1 calc R . .
C2 C 0.3172(3) 0.9180(3) 0.34879(18) 0.0425(7) Uani 1 1 d . . .
H2A H 0.2734 0.8370 0.3425 0.051 Uiso 1 1 calc R . .
H2B H 0.2996 0.9515 0.3898 0.051 Uiso 1 1 calc R . .
C3 C 0.4582(3) 0.9574(3) 0.36455(17) 0.0411(7) Uani 1 1 d . . .
H3A H 0.5014 1.0380 0.3689 0.049 Uiso 1 1 calc R . .
H3B H 0.4910 0.9415 0.4109 0.049 Uiso 1 1 calc R . .
C4 C 0.6209(3) 0.9625(3) 0.30668(18) 0.0416(7) Uani 1 1 d . . .
H4A H 0.6320 1.0286 0.2870 0.050 Uiso 1 1 calc R . .
H4B H 0.6399 0.9152 0.2743 0.050 Uiso 1 1 calc R . .
C5 C 0.7150(3) 0.9981(3) 0.38011(19) 0.0413(7) Uani 1 1 d . . .
C6 C 0.8271(3) 0.9960(3) 0.4854(2) 0.0455(8) Uani 1 1 d . . .
C7 C 0.8837(4) 0.9680(4) 0.5453(2) 0.0528(9) Uani 1 1 d . . .
H7 H 0.8605 0.8935 0.5482 0.063 Uiso 1 1 calc R . .
C8 C 0.9742(4) 1.0536(4) 0.5993(2) 0.0576(10) Uani 1 1 d . . .
H8 H 1.0159 1.0381 0.6406 0.069 Uiso 1 1 calc R . .
C9 C 1.0080(4) 1.1634(4) 0.5964(2) 0.0638(11) Uani 1 1 d . . .
H9 H 1.0709 1.2202 0.6358 0.077 Uiso 1 1 calc R . .
C10 C 0.9519(4) 1.1906(4) 0.5373(2) 0.0577(10) Uani 1 1 d . . .
H10 H 0.9743 1.2651 0.5347 0.069 Uiso 1 1 calc R . .
C11 C 0.8608(3) 1.1036(3) 0.48172(19) 0.0463(8) Uani 1 1 d . . .
C12 C 0.8007(4) 1.2016(3) 0.3878(2) 0.0591(10) Uani 1 1 d . . .
H12A H 0.7916 1.1878 0.3361 0.089 Uiso 1 1 calc R . .
H12B H 0.8839 1.2630 0.4133 0.089 Uiso 1 1 calc R . .
H12C H 0.7347 1.2201 0.3960 0.089 Uiso 1 1 calc R . .
C13 C 0.5525(3) 1.1608(3) 0.20909(19) 0.0428(8) Uani 1 1 d . . .
C14 C 0.6388(3) 1.1563(3) 0.1752(2) 0.0498(8) Uani 1 1 d . . .
H14 H 0.6401 1.0888 0.1602 0.060 Uiso 1 1 calc R . .
C15 C 0.7238(4) 1.2551(3) 0.1640(3) 0.0660(11) Uani 1 1 d . . .
H15 H 0.7855 1.2551 0.1417 0.079 Uiso 1 1 calc R . .
C16 C 0.7207(5) 1.3537(4) 0.1846(3) 0.0742(13) Uani 1 1 d . . .
H16 H 0.7792 1.4190 0.1751 0.089 Uiso 1 1 calc R . .
C17 C 0.6340(5) 1.3592(3) 0.2190(3) 0.0697(12) Uani 1 1 d . . .
H17 H 0.6321 1.4265 0.2336 0.084 Uiso 1 1 calc R . .
C18 C 0.5508(4) 1.2605(3) 0.2306(2) 0.0501(9) Uani 1 1 d . . .
C19 C 0.4204(5) 1.3160(3) 0.2969(3) 0.0685(12) Uani 1 1 d . . .
H19A H 0.3289 1.2808 0.2893 0.103 Uiso 1 1 calc R . .
H19B H 0.4442 1.3796 0.2743 0.103 Uiso 1 1 calc R . .
H19C H 0.4641 1.3406 0.3486 0.103 Uiso 1 1 calc R . .
C20 C 0.4065(3) 1.1285(3) 0.26307(17) 0.0392(7) Uani 1 1 d . . .
C21 C 0.3037(3) 1.0689(3) 0.29518(19) 0.0426(7) Uani 1 1 d . . .
H21A H 0.3320 1.1002 0.3476 0.051 Uiso 1 1 calc R . .
H21B H 0.2285 1.0785 0.2734 0.051 Uiso 1 1 calc R . .
C22 C 0.1077(3) 0.8865(3) 0.16981(18) 0.0413(7) Uani 1 1 d . . .
C23 C -0.1183(4) 0.8545(4) 0.1391(2) 0.0610(10) Uani 1 1 d . . .
H23A H -0.1071 0.8577 0.1907 0.091 Uiso 1 1 calc R . .
H23B H -0.1862 0.7822 0.1116 0.091 Uiso 1 1 calc R . .
H23C H -0.1404 0.9122 0.1256 0.091 Uiso 1 1 calc R . .
C24 C 0.0191(3) 0.8740(3) 0.05603(18) 0.0449(8) Uani 1 1 d . . .
C25 C -0.0608(4) 0.8598(3) -0.0111(2) 0.0559(9) Uani 1 1 d . . .
H25 H -0.1460 0.8460 -0.0176 0.067 Uiso 1 1 calc R . .
C26 C -0.0099(4) 0.8669(3) -0.0677(2) 0.0609(10) Uani 1 1 d . . .
H26 H -0.0619 0.8565 -0.1146 0.073 Uiso 1 1 calc R . .
C27 C 0.1153(4) 0.8888(3) -0.0587(2) 0.0562(10) Uani 1 1 d . . .
H27 H 0.1462 0.8934 -0.0995 0.067 Uiso 1 1 calc R . .
C28 C 0.1961(4) 0.9042(3) 0.00834(19) 0.0480(8) Uani 1 1 d . . .
H28 H 0.2818 0.9198 0.0146 0.058 Uiso 1 1 calc R . .
C29 C 0.1448(3) 0.8955(3) 0.06605(17) 0.0415(7) Uani 1 1 d . . .
C30 C 0.1646(3) 0.6446(3) 0.16332(19) 0.0455(8) Uani 1 1 d . . .
C31 C 0.0643(4) 0.6279(3) 0.1047(2) 0.0526(9) Uani 1 1 d . . .
H31 H 0.0592 0.6880 0.0866 0.063 Uiso 1 1 calc R . .
C32 C -0.0273(4) 0.5205(3) 0.0741(2) 0.0651(11) Uani 1 1 d . . .
H32 H -0.0968 0.5070 0.0343 0.078 Uiso 1 1 calc R . .
C33 C -0.0202(4) 0.4314(3) 0.1001(3) 0.0692(12) Uani 1 1 d . . .
H33 H -0.0846 0.3589 0.0772 0.083 Uiso 1 1 calc R . .
C34 C 0.0766(4) 0.4457(3) 0.1575(2) 0.0590(10) Uani 1 1 d . . .
H34 H 0.0816 0.3851 0.1750 0.071 Uiso 1 1 calc R . .
C35 C 0.1677(4) 0.5538(3) 0.1890(2) 0.0482(8) Uani 1 1 d . . .
C36 C 0.3175(4) 0.5338(3) 0.2940(2) 0.0632(11) Uani 1 1 d . . .
H36A H 0.3871 0.5264 0.2810 0.095 Uiso 1 1 calc R . .
H36B H 0.2471 0.4605 0.2870 0.095 Uiso 1 1 calc R . .
H36C H 0.3462 0.5722 0.3446 0.095 Uiso 1 1 calc R . .
C37 C 0.3321(3) 0.7079(3) 0.25563(18) 0.0419(7) Uani 1 1 d . . .
C38 C 0.4533(3) 0.7847(3) 0.31005(19) 0.0445(8) Uani 1 1 d . . .
H38A H 0.5212 0.7675 0.3019 0.053 Uiso 1 1 calc R . .
H38B H 0.4467 0.7750 0.3588 0.053 Uiso 1 1 calc R . .
C39 C 0.4559(6) 0.8143(4) 0.0905(3) 0.0905(17) Uani 1 1 d . . .
H39A H 0.3709 0.7623 0.0582 0.109 Uiso 1 1 calc R . .
H39B H 0.4882 0.7716 0.1195 0.109 Uiso 1 1 calc R . .
C40 C 0.5408(7) 0.8627(6) 0.0459(4) 0.118(2) Uani 1 1 d . . .
H40A H 0.5075 0.9048 0.0169 0.141 Uiso 1 1 calc R . .
H40B H 0.6249 0.9159 0.0786 0.141 Uiso 1 1 calc R . .
C41 C 0.5576(7) 0.7862(7) -0.0028(4) 0.127(3) Uani 1 1 d . . .
H41A H 0.5898 0.7432 0.0248 0.190 Uiso 1 1 calc R . .
H41B H 0.6179 0.8274 -0.0276 0.190 Uiso 1 1 calc R . .
H41C H 0.4763 0.7365 -0.0383 0.190 Uiso 1 1 calc R . .
Cl1 Cl 0.6717(16) 0.6692(11) 0.2327(8) 0.091(4) Uani 0.478(11) 1 d P A 1
O2 O 0.6143(11) 0.6561(11) 0.1586(7) 0.123(5) Uani 0.478(11) 1 d P A 1
O3 O 0.5792(12) 0.5910(9) 0.2561(8) 0.106(5) Uani 0.478(11) 1 d P A 1
O4 O 0.7764(8) 0.6496(6) 0.2355(5) 0.090(3) Uani 0.478(11) 1 d P A 1
O5 O 0.717(4) 0.784(3) 0.252(2) 0.078(7) Uani 0.478(11) 1 d P A 1
Cl1' Cl 0.6527(11) 0.6638(7) 0.2233(5) 0.0597(16) Uani 0.522(11) 1 d P A 2
O2' O 0.6766(10) 0.6196(7) 0.1632(6) 0.101(4) Uani 0.522(11) 1 d P A 2
O3' O 0.5202(8) 0.6385(7) 0.1982(5) 0.103(3) Uani 0.522(11) 1 d P A 2
O4' O 0.6558(13) 0.6067(8) 0.2818(5) 0.094(3) Uani 0.522(11) 1 d P A 2
O5' O 0.721(3) 0.772(2) 0.269(2) 0.079(6) Uani 0.522(11) 1 d P A 2
Cl2 Cl 0.000(3) 0.8451(15) 0.7245(9) 0.0495(17) Uani 0.72(6) 1 d P B 1
O6 O -0.051(2) 0.9080(19) 0.7559(13) 0.077(4) Uani 0.72(6) 1 d P B 1
O7 O -0.037(3) 0.8228(15) 0.6487(4) 0.094(5) Uani 0.72(6) 1 d P B 1
O8 O -0.022(2) 0.7464(12) 0.7459(12) 0.096(4) Uani 0.72(6) 1 d P B 1
O9 O 0.1337(10) 0.9182(13) 0.7476(14) 0.098(4) Uani 0.72(6) 1 d P B 1
Cl2' Cl -0.015(7) 0.839(4) 0.721(3) 0.065(12) Uani 0.28(6) 1 d P B 2
O6' O -0.069(5) 0.878(5) 0.766(3) 0.068(8) Uani 0.28(6) 1 d P B 2
O7' O -0.106(6) 0.801(2) 0.6542(13) 0.088(11) Uani 0.28(6) 1 d P B 2
O8' O 0.029(5) 0.778(4) 0.7622(18) 0.075(9) Uani 0.28(6) 1 d P B 2
O9' O 0.099(5) 0.918(3) 0.714(3) 0.084(11) Uani 0.28(6) 1 d P B 2
Cl3 Cl 0.5805(9) 0.2326(9) 0.4911(6) 0.0529(10) Uani 0.81(5) 1 d P C 1
O10 O 0.6224(17) 0.3323(7) 0.5412(7) 0.106(6) Uani 0.81(5) 1 d P C 1
O11 O 0.580(3) 0.249(2) 0.4199(15) 0.065(3) Uani 0.81(5) 1 d P C 1
O12 O 0.459(3) 0.156(2) 0.4939(15) 0.067(4) Uani 0.81(5) 1 d P C 1
O13 O 0.6621(11) 0.1838(17) 0.5120(7) 0.080(4) Uani 0.81(5) 1 d P C 1
Cl3' Cl 0.561(6) 0.245(5) 0.494(3) 0.074(8) Uani 0.19(5) 1 d P C 2
O10' O 0.553(7) 0.340(3) 0.518(2) 0.093(14) Uani 0.19(5) 1 d P C 2
O11' O 0.557(11) 0.257(10) 0.423(7) 0.071(18) Uani 0.19(5) 1 d P C 2
O12' O 0.444(12) 0.153(9) 0.481(6) 0.062(19) Uani 0.19(5) 1 d P C 2
O13' O 0.673(3) 0.249(6) 0.536(2) 0.09(2) Uani 0.19(5) 1 d P C 2
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 N5 96.69(11) . . ?
O1 Fe1 N7 104.86(11) . . ?
N5 Fe1 N7 94.56(11) . . ?
O1 Fe1 N9 98.46(11) . . ?
N5 Fe1 N9 161.10(11) . . ?
N7 Fe1 N9 92.41(11) . . ?
O1 Fe1 N2 102.21(11) . . ?
N5 Fe1 N2 88.85(10) . . ?
N7 Fe1 N2 152.10(10) . . ?
N9 Fe1 N2 76.96(10) . . ?
O1 Fe1 N1 173.33(10) . . ?
N5 Fe1 N1 76.76(10) . . ?
N7 Fe1 N1 74.72(10) . . ?
N9 Fe1 N1 88.21(10) . . ?
N2 Fe1 N1 79.17(10) . . ?
C39 O1 Fe1 143.4(3) . . ?
C2 N1 C1 113.6(3) . . ?
C2 N1 C21 111.9(3) . . ?
C1 N1 C21 109.5(3) . . ?
C2 N1 Fe1 105.72(18) . . ?
C1 N1 Fe1 105.71(19) . . ?
C21 N1 Fe1 110.17(19) . . ?
C4 N2 C38 110.7(2) . . ?
C4 N2 C3 111.4(3) . . ?
C38 N2 C3 111.1(3) . . ?
C4 N2 Fe1 107.54(19) . . ?
C38 N2 Fe1 110.5(2) . . ?
C3 N2 Fe1 105.31(18) . . ?
C5 N3 C6 108.4(3) . . ?
C5 N3 H3 125.8 . . ?
C6 N3 H3 125.8 . . ?
C5 N4 C11 107.5(3) . . ?
C5 N4 C12 127.9(3) . . ?
C11 N4 C12 124.5(3) . . ?
C20 N5 C13 105.7(3) . . ?
C20 N5 Fe1 117.1(2) . . ?
C13 N5 Fe1 134.9(2) . . ?
C20 N6 C18 107.4(3) . . ?
C20 N6 C19 126.5(3) . . ?
C18 N6 C19 126.1(3) . . ?
C22 N7 C29 106.1(3) . . ?
C22 N7 Fe1 116.4(2) . . ?
C29 N7 Fe1 136.8(2) . . ?
C22 N8 C24 107.2(3) . . ?
C22 N8 C23 127.4(3) . . ?
C24 N8 C23 125.5(3) . . ?
C37 N9 C30 105.9(3) . . ?
C37 N9 Fe1 116.4(2) . . ?
C30 N9 Fe1 136.6(2) . . ?
C37 N10 C35 107.7(3) . . ?
C37 N10 C36 126.6(3) . . ?
C35 N10 C36 125.7(3) . . ?
N1 C1 C22 106.7(3) . . ?
N1 C1 H1A 110.4 . . ?
C22 C1 H1A 110.4 . . ?
N1 C1 H1B 110.4 . . ?
C22 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
N1 C2 C3 109.6(3) . . ?
N1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C2 110.6(3) . . ?
N2 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 C5 114.6(3) . . ?
N2 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
N2 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
N4 C5 N3 110.1(3) . . ?
N4 C5 C4 123.8(3) . . ?
N3 C5 C4 126.0(3) . . ?
C11 C6 N3 106.8(3) . . ?
C11 C6 C7 121.6(4) . . ?
N3 C6 C7 131.6(4) . . ?
C8 C7 C6 116.1(4) . . ?
C8 C7 H7 122.0 . . ?
C6 C7 H7 122.0 . . ?
C7 C8 C9 122.7(4) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 116.4(4) . . ?
C9 C10 H10 121.8 . . ?
C11 C10 H10 121.8 . . ?
C6 C11 C10 122.1(4) . . ?
C6 C11 N4 107.1(3) . . ?
C10 C11 N4 130.8(4) . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 121.0(3) . . ?
C14 C13 N5 130.8(3) . . ?
C18 C13 N5 108.1(3) . . ?
C13 C14 C15 116.9(3) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 H14 121.5 . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 115.9(4) . . ?
C18 C17 H17 122.0 . . ?
C16 C17 H17 122.0 . . ?
C17 C18 N6 131.3(3) . . ?
C17 C18 C13 122.6(4) . . ?
N6 C18 C13 106.1(3) . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 N6 112.7(3) . . ?
N5 C20 C21 122.5(3) . . ?
N6 C20 C21 124.8(3) . . ?
N1 C21 C20 110.2(3) . . ?
N1 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
N1 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N7 C22 N8 112.2(3) . . ?
N7 C22 C1 120.4(3) . . ?
N8 C22 C1 127.4(3) . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 C25 131.6(3) . . ?
N8 C24 C29 106.2(3) . . ?
C25 C24 C29 122.2(3) . . ?
C26 C25 C24 116.3(4) . . ?
C26 C25 H25 121.9 . . ?
C24 C25 H25 121.9 . . ?
C25 C26 C27 122.4(4) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C26 121.7(4) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 116.4(4) . . ?
C27 C28 H28 121.8 . . ?
C29 C28 H28 121.8 . . ?
N7 C29 C28 130.6(3) . . ?
N7 C29 C24 108.4(3) . . ?
C28 C29 C24 121.0(3) . . ?
C31 C30 C35 119.4(3) . . ?
C31 C30 N9 131.9(3) . . ?
C35 C30 N9 108.6(3) . . ?
C32 C31 C30 117.5(4) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C31 C32 C33 121.7(4) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 121.8(4) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 116.4(4) . . ?
C33 C34 H34 121.8 . . ?
C35 C34 H34 121.8 . . ?
N10 C35 C34 131.5(4) . . ?
N10 C35 C30 105.5(3) . . ?
C34 C35 C30 123.1(4) . . ?
N10 C36 H36A 109.5 . . ?
N10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C37 N10 112.3(3) . . ?
N9 C37 C38 122.9(3) . . ?
N10 C37 C38 124.8(3) . . ?
C37 C38 N2 110.8(3) . . ?
C37 C38 H38A 109.5 . . ?
N2 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
O1 C39 C40 113.8(5) . . ?
O1 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
O1 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 116.7(6) . . ?
C41 C40 H40A 108.1 . . ?
C39 C40 H40A 108.1 . . ?
C41 C40 H40B 108.1 . . ?
C39 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 Cl1 O4 113.4(12) . . ?
O3 Cl1 O5 125.2(16) . . ?
O4 Cl1 O5 107.5(18) . . ?
O3 Cl1 O2 105.2(15) . . ?
O4 Cl1 O2 105.5(11) . . ?
O5 Cl1 O2 97(2) . . ?
O2' Cl1' O5' 129.3(16) . . ?
O2' Cl1' O4' 114.1(8) . . ?
O5' Cl1' O4' 94.8(15) . . ?
O2' Cl1' O3' 104.6(10) . . ?
O5' Cl1' O3' 108.5(15) . . ?
O4' Cl1' O3' 102.6(8) . . ?
O8 Cl2 O7 108.2(13) . . ?
O8 Cl2 O6 115.6(16) . . ?
O7 Cl2 O6 113.5(16) . . ?
O8 Cl2 O9 109.8(16) . . ?
O7 Cl2 O9 106.2(13) . . ?
O6 Cl2 O9 103.0(16) . . ?
O8' Cl2' O6' 102(4) . . ?
O8' Cl2' O7' 128(5) . . ?
O6' Cl2' O7' 103(5) . . ?
O8' Cl2' O9' 101(5) . . ?
O6' Cl2' O9' 115(4) . . ?
O7' Cl2' O9' 108(3) . . ?
O10 Cl3 O12 108.8(11) . . ?
O10 Cl3 O11 112.4(15) . . ?
O12 Cl3 O11 112.2(19) . . ?
O10 Cl3 O13 109.9(8) . . ?
O12 Cl3 O13 105.9(16) . . ?
O11 Cl3 O13 107.5(10) . . ?
O10' Cl3' O12' 109(5) . . ?
O10' Cl3' O11' 97(5) . . ?
O12' Cl3' O11' 100(8) . . ?
O10' Cl3' O13' 109(4) . . ?
O12' Cl3' O13' 122(7) . . ?
O11' Cl3' O13' 117(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 1.804(2) . ?
Fe1 N5 2.076(3) . ?
Fe1 N7 2.081(3) . ?
Fe1 N9 2.117(3) . ?
Fe1 N2 2.293(3) . ?
Fe1 N1 2.318(3) . ?
O1 C39 1.392(5) . ?
N1 C2 1.483(4) . ?
N1 C1 1.486(4) . ?
N1 C21 1.490(4) . ?
N2 C4 1.492(4) . ?
N2 C38 1.493(4) . ?
N2 C3 1.499(4) . ?
N3 C5 1.337(4) . ?
N3 C6 1.391(5) . ?
N3 H3 0.8800 . ?
N4 C5 1.332(4) . ?
N4 C11 1.407(5) . ?
N4 C12 1.462(5) . ?
N5 C20 1.328(4) . ?
N5 C13 1.402(4) . ?
N6 C20 1.339(4) . ?
N6 C18 1.388(5) . ?
N6 C19 1.476(4) . ?
N7 C22 1.332(4) . ?
N7 C29 1.389(4) . ?
N8 C22 1.348(4) . ?
N8 C24 1.385(4) . ?
N8 C23 1.464(5) . ?
N9 C37 1.324(4) . ?
N9 C30 1.403(4) . ?
N10 C37 1.351(4) . ?
N10 C35 1.391(5) . ?
N10 C36 1.473(5) . ?
C1 C22 1.498(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.516(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.506(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C11 1.371(5) . ?
C6 C7 1.397(5) . ?
C7 C8 1.360(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(5) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.380(5) . ?
C13 C18 1.399(5) . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.492(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.389(5) . ?
C24 C29 1.398(5) . ?
C25 C26 1.374(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(5) . ?
C28 H28 0.9500 . ?
C30 C31 1.396(5) . ?
C30 C35 1.402(5) . ?
C31 C32 1.385(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(5) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.481(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.487(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.452(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Cl1 O3 1.394(15) . ?
Cl1 O4 1.402(15) . ?
Cl1 O5 1.41(3) . ?
Cl1 O2 1.417(18) . ?
Cl1' O2' 1.407(11) . ?
Cl1' O5' 1.43(3) . ?
Cl1' O4' 1.452(14) . ?
Cl1' O3' 1.455(15) . ?
Cl2 O8 1.39(2) . ?
Cl2 O7 1.408(19) . ?
Cl2 O6 1.42(2) . ?
Cl2 O9 1.44(3) . ?
Cl2' O8' 1.39(6) . ?
Cl2' O6' 1.40(6) . ?
Cl2' O7' 1.40(7) . ?
Cl2' O9' 1.41(7) . ?
Cl3 O10 1.417(13) . ?
Cl3 O12 1.43(3) . ?
Cl3 O11 1.43(3) . ?
Cl3 O13 1.429(10) . ?
Cl3' O10' 1.39(6) . ?
Cl3' O12' 1.40(13) . ?
Cl3' O11' 1.40(13) . ?
Cl3' O13' 1.40(5) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.003 0.500 0.500 397 172 2(CH3CH2CH2OH)
2 0.500 0.500 1.000 203 89 '4(CH3CN) '
