#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:42:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179859 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015597.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_7015597
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            'C39 H45 Cl2 Fe N10 O10'
_chemical_formula_weight         940.60
_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                93.438(4)
_cell_angle_beta                 92.457(3)
_cell_angle_gamma                91.588(4)
_cell_formula_units_Z            2
_cell_length_a                   12.110(2)
_cell_length_b                   12.182(3)
_cell_length_c                   17.153(3)
_cell_measurement_reflns_used    3773
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      2.34
_cell_volume                     2522.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14800
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         8800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0953
_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)+(0.1927P)²+0.0860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2601
_refine_ls_wR_factor_ref         0.2883
_reflns_number_gt                6305
_reflns_number_total             8800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01760d.txt
_cod_data_source_block           Fe(OMe)(medtb).(ClO4)2.H2O
_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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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        2522.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015597
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 0.76306(5) 0.12238(5) 0.28078(4) 0.0532(3) Uani 1 1 d . . .
O1 O 0.6430(3) 0.0476(3) 0.3127(2) 0.0693(9) Uani 1 1 d . . .
N1 N 0.9275(3) 0.2120(3) 0.2533(2) 0.0569(10) Uani 1 1 d . . .
N2 N 0.7140(3) 0.3021(3) 0.2916(2) 0.0585(10) Uani 1 1 d . . .
N3 N 0.6049(4) 0.5134(4) 0.3447(3) 0.0728(12) Uani 1 1 d . . .
N4 N 0.6468(3) 0.4708(4) 0.4678(3) 0.0604(10) Uani 1 1 d . . .
N5 N 0.8450(3) 0.1414(3) 0.3902(2) 0.0566(10) Uani 1 1 d . . .
N6 N 0.9998(3) 0.1673(3) 0.4621(3) 0.0618(10) Uani 1 1 d . . .
N7 N 0.8685(3) 0.0000(3) 0.2421(2) 0.0580(10) Uani 1 1 d . . .
N8 N 1.0087(4) -0.0535(4) 0.1722(3) 0.0817(14) Uani 1 1 d . . .
N9 N 0.7020(4) 0.1480(4) 0.1679(2) 0.0642(11) Uani 1 1 d . . .
N10 N 0.6047(4) 0.2456(5) 0.0871(3) 0.0804(14) Uani 1 1 d . . .
C1 C 0.9692(4) 0.1507(4) 0.1848(3) 0.0655(13) Uani 1 1 d . . .
H1A H 1.0474 0.1672 0.1800 0.079 Uiso 1 1 calc R . .
H1B H 0.9296 0.1697 0.1374 0.079 Uiso 1 1 calc R . .
C2 C 0.8991(4) 0.3253(4) 0.2368(3) 0.0670(14) Uani 1 1 d . . .
H2A H 0.8649 0.3262 0.1847 0.080 Uiso 1 1 calc R . .
H2B H 0.9657 0.3717 0.2391 0.080 Uiso 1 1 calc R . .
C3 C 0.8195(4) 0.3698(4) 0.2967(3) 0.0641(13) Uani 1 1 d . . .
H3A H 0.8535 0.3683 0.3489 0.077 Uiso 1 1 calc R . .
H3B H 0.8036 0.4456 0.2872 0.077 Uiso 1 1 calc R . .
C4 C 0.6536(5) 0.3183(4) 0.3649(3) 0.0677(13) Uani 1 1 d . . .
H4A H 0.6945 0.2843 0.4064 0.081 Uiso 1 1 calc R . .
H4B H 0.5822 0.2801 0.3576 0.081 Uiso 1 1 calc R . .
C5 C 0.6353(4) 0.4355(5) 0.3907(3) 0.0652(13) Uani 1 1 d . . .
C6 C 0.5977(4) 0.6058(4) 0.3955(4) 0.0699(14) Uani 1 1 d . . .
C7 C 0.5695(5) 0.7134(5) 0.3792(5) 0.0875(19) Uani 1 1 d . . .
H7 H 0.5524 0.7315 0.3283 0.105 Uiso 1 1 calc R . .
C8 C 0.5677(6) 0.7903(6) 0.4398(6) 0.096(2) Uani 1 1 d . . .
H8 H 0.5489 0.8619 0.4303 0.115 Uiso 1 1 calc R . .
C9 C 0.5941(5) 0.7630(6) 0.5165(6) 0.098(2) Uani 1 1 d . . .
H9 H 0.5930 0.8178 0.5566 0.118 Uiso 1 1 calc R . .
C10 C 0.6216(5) 0.6578(5) 0.5350(4) 0.0781(16) Uani 1 1 d . . .
H10 H 0.6379 0.6398 0.5861 0.094 Uiso 1 1 calc R . .
C11 C 0.6231(4) 0.5814(4) 0.4720(3) 0.0632(13) Uani 1 1 d . . .
C12 C 0.6793(5) 0.4074(5) 0.5337(4) 0.0794(16) Uani 1 1 d . . .
H12A H 0.6478 0.3342 0.5259 0.119 Uiso 1 1 calc R . .
H12B H 0.6531 0.4419 0.5809 0.119 Uiso 1 1 calc R . .
H12C H 0.7584 0.4042 0.5377 0.119 Uiso 1 1 calc R . .
C13 C 0.8228(4) 0.1145(4) 0.4656(3) 0.0582(12) Uani 1 1 d . . .
C14 C 0.7264(5) 0.0780(5) 0.4978(3) 0.0702(14) Uani 1 1 d . . .
H14 H 0.6612 0.0664 0.4675 0.084 Uiso 1 1 calc R . .
C15 C 0.7305(6) 0.0598(5) 0.5754(4) 0.0845(17) Uani 1 1 d . . .
H15 H 0.6667 0.0358 0.5985 0.101 Uiso 1 1 calc R . .
C16 C 0.8283(7) 0.0764(6) 0.6210(4) 0.096(2) Uani 1 1 d . . .
H16 H 0.8286 0.0628 0.6738 0.115 Uiso 1 1 calc R . .
C17 C 0.9243(6) 0.1124(5) 0.5896(4) 0.0846(17) Uani 1 1 d . . .
H17 H 0.9895 0.1234 0.6201 0.102 Uiso 1 1 calc R . .
C18 C 0.9201(5) 0.1313(4) 0.5118(3) 0.0645(13) Uani 1 1 d . . .
C19 C 1.1153(4) 0.1967(5) 0.4846(4) 0.0807(17) Uani 1 1 d . . .
H19A H 1.1507 0.1343 0.5050 0.121 Uiso 1 1 calc R . .
H19B H 1.1182 0.2564 0.5239 0.121 Uiso 1 1 calc R . .
H19C H 1.1529 0.2188 0.4396 0.121 Uiso 1 1 calc R . .
C20 C 0.9518(4) 0.1735(4) 0.3920(3) 0.0556(11) Uani 1 1 d . . .
C21 C 1.0066(4) 0.2096(4) 0.3211(3) 0.0645(13) Uani 1 1 d . . .
H21A H 1.0400 0.2825 0.3323 0.077 Uiso 1 1 calc R . .
H21B H 1.0651 0.1598 0.3082 0.077 Uiso 1 1 calc R . .
C22 C 0.9500(4) 0.0311(4) 0.1986(3) 0.0636(13) Uani 1 1 d . . .
C23 C 1.1068(7) -0.0493(7) 0.1225(5) 0.118(3) Uani 1 1 d . . .
H23A H 1.1053 0.0161 0.0940 0.177 Uiso 1 1 calc R . .
H23B H 1.1048 -0.1128 0.0865 0.177 Uiso 1 1 calc R . .
H23C H 1.1732 -0.0485 0.1551 0.177 Uiso 1 1 calc R . .
C24 C 0.9639(5) -0.1472(5) 0.2035(4) 0.0811(17) Uani 1 1 d . . .
C25 C 0.9927(7) -0.2552(6) 0.1990(6) 0.117(3) Uani 1 1 d . . .
H25 H 1.0512 -0.2786 0.1695 0.141 Uiso 1 1 calc R . .
C26 C 0.9332(8) -0.3263(7) 0.2389(6) 0.133(3) Uani 1 1 d . . .
H26 H 0.9525 -0.3997 0.2377 0.160 Uiso 1 1 calc R . .
C27 C 0.8431(7) -0.2927(6) 0.2821(6) 0.117(3) Uani 1 1 d . . .
H27 H 0.8031 -0.3444 0.3081 0.141 Uiso 1 1 calc R . .
C28 C 0.8133(5) -0.1857(5) 0.2866(4) 0.0820(17) Uani 1 1 d . . .
H28 H 0.7543 -0.1627 0.3158 0.098 Uiso 1 1 calc R . .
C29 C 0.8751(4) -0.1119(5) 0.2456(3) 0.0683(14) Uani 1 1 d . . .
C30 C 0.6873(4) 0.0864(5) 0.0960(3) 0.0696(14) Uani 1 1 d . . .
C31 C 0.7191(5) -0.0161(6) 0.0717(4) 0.0860(18) Uani 1 1 d . . .
H31 H 0.7584 -0.0596 0.1053 0.103 Uiso 1 1 calc R . .
C32 C 0.6905(6) -0.0538(8) -0.0057(5) 0.104(2) Uani 1 1 d . . .
H32 H 0.7133 -0.1224 -0.0243 0.125 Uiso 1 1 calc R . .
C33 C 0.6301(7) 0.0084(9) -0.0541(5) 0.105(2) Uani 1 1 d . . .
H33 H 0.6107 -0.0202 -0.1045 0.126 Uiso 1 1 calc R . .
C34 C 0.5971(6) 0.1104(9) -0.0315(4) 0.102(2) Uani 1 1 d . . .
H34 H 0.5570 0.1525 -0.0656 0.123 Uiso 1 1 calc R . .
C35 C 0.6257(5) 0.1496(6) 0.0449(4) 0.0813(17) Uani 1 1 d . . .
C36 C 0.5359(7) 0.3371(8) 0.0596(5) 0.121(3) Uani 1 1 d . . .
H36A H 0.4642 0.3082 0.0415 0.182 Uiso 1 1 calc R . .
H36B H 0.5713 0.3708 0.0177 0.182 Uiso 1 1 calc R . .
H36C H 0.5281 0.3909 0.1020 0.182 Uiso 1 1 calc R . .
C37 C 0.6512(4) 0.2411(5) 0.1586(3) 0.0676(14) Uani 1 1 d . . .
C38 C 0.6444(4) 0.3283(5) 0.2228(3) 0.0708(14) Uani 1 1 d . . .
H38A H 0.6689 0.3985 0.2047 0.085 Uiso 1 1 calc R . .
H38B H 0.5683 0.3345 0.2374 0.085 Uiso 1 1 calc R . .
C39 C 0.5472(5) 0.0026(7) 0.2755(5) 0.102(2) Uani 1 1 d . . .
H39A H 0.5277 0.0442 0.2314 0.153 Uiso 1 1 calc R . .
H39B H 0.4883 0.0048 0.3113 0.153 Uiso 1 1 calc R . .
H39C H 0.5590 -0.0723 0.2580 0.153 Uiso 1 1 calc R . .
Cl1 Cl 0.3010(15) 0.2253(16) 0.2360(11) 0.087(4) Uani 0.51(3) 1 d P A 1
O2 O 0.249(2) 0.306(2) 0.2829(13) 0.152(8) Uani 0.51(3) 1 d P A 1
O3 O 0.2657(19) 0.144(3) 0.2820(17) 0.149(9) Uani 0.51(3) 1 d P A 1
O4 O 0.2457(17) 0.2278(17) 0.1633(10) 0.158(9) Uani 0.51(3) 1 d P A 1
O5 O 0.4082(16) 0.222(2) 0.2165(19) 0.175(11) Uani 0.51(3) 1 d P A 1
Cl1' Cl 0.301(3) 0.224(3) 0.238(2) 0.131(7) Uani 0.49(3) 1 d P A 2
O2' O 0.3901(17) 0.2669(18) 0.2801(14) 0.175(10) Uani 0.49(3) 1 d P A 2
O3' O 0.256(2) 0.118(2) 0.2347(17) 0.145(8) Uani 0.49(3) 1 d P A 2
O4' O 0.2157(19) 0.298(2) 0.2291(19) 0.165(10) Uani 0.49(3) 1 d P A 2
O5' O 0.360(2) 0.221(2) 0.1693(13) 0.167(11) Uani 0.49(3) 1 d P A 2
Cl2 Cl 0.01(2) 0.50(2) 0.485(15) 0.11(3) Uani 0.33(11) 1 d P . 1
O6 O -0.012(8) 0.433(9) 0.547(6) 0.14(3) Uani 0.33(11) 1 d P . 1
O7 O 0.063(15) 0.593(11) 0.517(7) 0.11(3) Uani 0.33(11) 1 d P . 1
O8 O 0.054(7) 0.453(5) 0.421(5) 0.126(15) Uani 0.33(11) 1 d P . 1
O9 O -0.105(5) 0.524(6) 0.462(4) 0.12(2) Uani 0.33(11) 1 d P . 1
Cl2' Cl -0.02(3) 0.50(4) 0.48(2) 0.12(6) Uani 0.17(11) 1 d P . 2
O6' O -0.07(3) 0.41(3) 0.512(16) 0.13(7) Uani 0.17(11) 1 d P . 2
O7' O 0.021(15) 0.59(2) 0.532(12) 0.12(4) Uani 0.17(11) 1 d P . 2
O8' O 0.093(13) 0.450(9) 0.443(10) 0.13(3) Uani 0.17(11) 1 d P . 2
O9' O -0.077(10) 0.563(11) 0.433(9) 0.12(4) Uani 0.17(11) 1 d P . 2
Cl3 Cl 0.87(9) 0.37(6) 0.01(2) 0.18(8) Uani 0.17(3) 1 d P B 1
O10 O 0.929(12) 0.272(11) 0.006(5) 0.16(3) Uani 0.17(3) 1 d P B 1
O11 O 0.921(9) 0.460(6) 0.052(4) 0.19(3) Uani 0.17(3) 1 d P B 1
O12 O 0.818(11) 0.395(7) -0.064(6) 0.19(4) Uani 0.17(3) 1 d P B 1
O13 O 0.80(2) 0.389(14) 0.067(12) 0.18(5) Uani 0.17(3) 1 d P B 1
Cl3' Cl 0.88(5) 0.36(3) 0.007(13) 0.18(6) Uani 0.33(3) 1 d P B 2
O10' O 0.886(6) 0.264(6) 0.027(3) 0.166(18) Uani 0.33(3) 1 d P B 2
O11' O 0.816(13) 0.433(7) 0.062(7) 0.19(2) Uani 0.33(3) 1 d P B 2
O12' O 0.924(4) 0.429(3) -0.0463(19) 0.187(18) Uani 0.33(3) 1 d P B 2
O13' O 0.791(5) 0.335(4) -0.051(3) 0.195(19) Uani 0.33(3) 1 d P B 2
O1W O 0.4935(18) 0.5534(17) 0.1985(12) 0.218(8) Uani 0.50 1 d P C 1
H1WA H 0.5517 0.5881 0.1794 0.261 Uiso 0.50 1 d PR C 1
H1WB H 0.5228 0.5629 0.2444 0.261 Uiso 0.50 1 d PR C 1
O2W O 0.623(4) 0.648(5) 0.143(3) 0.22(2) Uani 0.20 1 d P D 2
H2WA H 0.5778 0.7001 0.1489 0.269 Uiso 0.20 1 d PR D 2
H2WB H 0.6717 0.6680 0.1119 0.269 Uiso 0.20 1 d PR D 2
O3W O 0.328(3) 0.761(3) 0.224(2) 0.243(16) Uani 0.30 1 d P E 2
H3WA H 0.3903 0.7681 0.2037 0.291 Uiso 0.30 1 d PR E 2
H3WB H 0.3073 0.6936 0.2174 0.291 Uiso 0.30 1 d PR E 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 96.11(16) . . ?
O1 Fe1 N7 104.49(16) . . ?
N5 Fe1 N7 92.46(16) . . ?
O1 Fe1 N9 97.53(16) . . ?
N5 Fe1 N9 163.43(16) . . ?
N7 Fe1 N9 93.18(18) . . ?
O1 Fe1 N2 103.83(16) . . ?
N5 Fe1 N2 89.98(15) . . ?
N7 Fe1 N2 151.13(15) . . ?
N9 Fe1 N2 77.67(17) . . ?
O1 Fe1 N1 173.22(16) . . ?
N5 Fe1 N1 77.52(14) . . ?
N7 Fe1 N1 73.77(14) . . ?
N9 Fe1 N1 89.13(15) . . ?
N2 Fe1 N1 78.71(14) . . ?
C39 O1 Fe1 134.3(4) . . ?
C1 N1 C2 112.4(4) . . ?
C1 N1 C21 110.7(4) . . ?
C2 N1 C21 111.7(4) . . ?
C1 N1 Fe1 105.9(3) . . ?
C2 N1 Fe1 106.3(3) . . ?
C21 N1 Fe1 109.5(3) . . ?
C38 N2 C4 111.2(4) . . ?
C38 N2 C3 110.8(4) . . ?
C4 N2 C3 110.6(4) . . ?
C38 N2 Fe1 110.2(3) . . ?
C4 N2 Fe1 107.5(3) . . ?
C3 N2 Fe1 106.5(3) . . ?
C5 N3 C6 103.9(5) . . ?
C5 N4 C11 106.5(4) . . ?
C5 N4 C12 127.8(5) . . ?
C11 N4 C12 125.6(5) . . ?
C20 N5 C13 106.2(4) . . ?
C20 N5 Fe1 117.0(3) . . ?
C13 N5 Fe1 136.0(3) . . ?
C20 N6 C18 108.0(4) . . ?
C20 N6 C19 126.2(5) . . ?
C18 N6 C19 125.8(5) . . ?
C22 N7 C29 106.2(4) . . ?
C22 N7 Fe1 116.6(3) . . ?
C29 N7 Fe1 137.1(3) . . ?
C22 N8 C24 106.5(4) . . ?
C22 N8 C23 127.3(5) . . ?
C24 N8 C23 126.1(5) . . ?
C37 N9 C30 105.9(5) . . ?
C37 N9 Fe1 116.4(4) . . ?
C30 N9 Fe1 137.2(4) . . ?
C37 N10 C35 108.2(5) . . ?
C37 N10 C36 125.4(6) . . ?
C35 N10 C36 126.2(6) . . ?
N1 C1 C22 105.7(4) . . ?
N1 C1 H1A 110.6 . . ?
C22 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
C22 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
N1 C2 C3 109.8(4) . . ?
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 110.5(4) . . ?
N2 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 C5 115.1(4) . . ?
N2 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
N2 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N3 C5 N4 113.3(5) . . ?
N3 C5 C4 125.7(5) . . ?
N4 C5 C4 121.0(5) . . ?
C11 C6 N3 111.0(5) . . ?
C11 C6 C7 119.6(6) . . ?
N3 C6 C7 129.3(6) . . ?
C8 C7 C6 118.2(7) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C7 C8 C9 120.8(7) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 122.7(6) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 115.1(7) . . ?
C9 C10 H10 122.5 . . ?
C11 C10 H10 122.5 . . ?
N4 C11 C6 105.2(5) . . ?
N4 C11 C10 131.3(6) . . ?
C6 C11 C10 123.5(5) . . ?
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 N5 131.5(5) . . ?
C14 C13 C18 120.5(5) . . ?
N5 C13 C18 108.0(4) . . ?
C15 C14 C13 117.7(6) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C16 121.3(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 117.3(6) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 N6 132.5(5) . . ?
C17 C18 C13 121.7(5) . . ?
N6 C18 C13 105.8(4) . . ?
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 . . ?
N6 C20 N5 112.0(4) . . ?
N6 C20 C21 125.9(4) . . ?
N5 C20 C21 122.1(4) . . ?
N1 C21 C20 111.8(4) . . ?
N1 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
N1 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
N7 C22 N8 112.5(5) . . ?
N7 C22 C1 120.3(4) . . ?
N8 C22 C1 127.2(4) . . ?
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 . . ?
C25 C24 C29 121.7(6) . . ?
C25 C24 N8 132.5(6) . . ?
C29 C24 N8 105.9(5) . . ?
C26 C25 C24 117.7(7) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
C25 C26 C27 121.8(8) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C26 121.0(7) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 117.2(6) . . ?
C27 C28 H28 121.4 . . ?
C29 C28 H28 121.4 . . ?
N7 C29 C24 108.9(5) . . ?
N7 C29 C28 130.4(5) . . ?
C24 C29 C28 120.6(6) . . ?
C31 C30 C35 120.2(6) . . ?
C31 C30 N9 132.2(6) . . ?
C35 C30 N9 107.5(5) . . ?
C30 C31 C32 117.7(8) . . ?
C30 C31 H31 121.2 . . ?
C32 C31 H31 121.2 . . ?
C33 C32 C31 121.2(8) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 122.4(7) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 117.2(8) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 H34 121.4 . . ?
N10 C35 C34 132.8(7) . . ?
N10 C35 C30 105.9(5) . . ?
C34 C35 C30 121.3(7) . . ?
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 112.4(5) . . ?
N9 C37 C38 122.8(5) . . ?
N10 C37 C38 124.8(6) . . ?
N2 C38 C37 110.7(5) . . ?
N2 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
O1 C39 H39A 109.5 . . ?
O1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 Cl1 O3 116(2) . . ?
O5 Cl1 O4 102.3(18) . . ?
O3 Cl1 O4 115.4(16) . . ?
O5 Cl1 O2 128.6(19) . . ?
O3 Cl1 O2 91(2) . . ?
O4 Cl1 O2 104.0(17) . . ?
O2' Cl1' O3' 130(4) . . ?
O2' Cl1' O4' 114(3) . . ?
O3' Cl1' O4' 109(3) . . ?
O2' Cl1' O5' 91(2) . . ?
O3' Cl1' O5' 101(2) . . ?
O4' Cl1' O5' 107(4) . . ?
O8 Cl2 O6 119(10) . . ?
O8 Cl2 O7 112(10) . . ?
O6 Cl2 O7 106(10) . . ?
O8 Cl2 O9 108(10) . . ?
O6 Cl2 O9 101(10) . . ?
O7 Cl2 O9 110(10) . . ?
O7' Cl2' O6' 118(10) . . ?
O7' Cl2' O9' 95(10) . . ?
O6' Cl2' O9' 121(10) . . ?
O7' Cl2' O8' 104(10) . . ?
O6' Cl2' O8' 104(10) . . ?
O9' Cl2' O8' 115(10) . . ?
O13 Cl3 O12 109(10) . . ?
O13 Cl3 O11 77(10) . . ?
O12 Cl3 O11 116(10) . . ?
O13 Cl3 O10 120(10) . . ?
O12 Cl3 O10 113(10) . . ?
O11 Cl3 O10 117(10) . . ?
O10' Cl3' O12' 140(10) . . ?
O10' Cl3' O13' 95(10) . . ?
O12' Cl3' O13' 88(10) . . ?
O10' Cl3' O11' 112(10) . . ?
O12' Cl3' O11' 106(10) . . ?
O13' Cl3' O11' 97(10) . . ?
H1WA O1W H1WB 90.2 . . ?
H2WA O2W H2WB 108.6 . . ?
H3WA O3W H3WB 107.7 . . ?
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 1.816(3) . ?
Fe1 N5 2.082(4) . ?
Fe1 N7 2.086(4) . ?
Fe1 N9 2.088(4) . ?
Fe1 N2 2.284(4) . ?
Fe1 N1 2.325(4) . ?
O1 C39 1.384(7) . ?
N1 C1 1.469(7) . ?
N1 C2 1.472(7) . ?
N1 C21 1.476(7) . ?
N2 C38 1.476(7) . ?
N2 C4 1.487(7) . ?
N2 C3 1.497(6) . ?
N3 C5 1.321(7) . ?
N3 C6 1.389(7) . ?
N4 C5 1.367(7) . ?
N4 C11 1.383(7) . ?
N4 C12 1.452(7) . ?
N5 C20 1.339(6) . ?
N5 C13 1.389(6) . ?
N6 C20 1.319(6) . ?
N6 C18 1.394(7) . ?
N6 C19 1.465(6) . ?
N7 C22 1.324(6) . ?
N7 C29 1.372(7) . ?
N8 C22 1.336(7) . ?
N8 C24 1.397(8) . ?
N8 C23 1.492(7) . ?
N9 C37 1.320(7) . ?
N9 C30 1.406(7) . ?
N10 C37 1.333(7) . ?
N10 C35 1.373(8) . ?
N10 C36 1.496(10) . ?
C1 C22 1.504(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.525(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.494(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 C11 1.385(8) . ?
C6 C7 1.405(8) . ?
C7 C8 1.358(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(8) . ?
C10 H10 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.387(7) . ?
C13 C18 1.395(7) . ?
C14 C15 1.362(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(8) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.495(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.368(9) . ?
C24 C29 1.385(8) . ?
C25 C26 1.347(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.402(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.361(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(8) . ?
C28 H28 0.9300 . ?
C30 C31 1.364(9) . ?
C30 C35 1.405(9) . ?
C31 C32 1.406(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.356(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.395(9) . ?
C34 H34 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.491(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
Cl1 O5 1.36(3) . ?
Cl1 O3 1.38(3) . ?
Cl1 O4 1.39(3) . ?
Cl1 O2 1.41(3) . ?
Cl1' O2' 1.34(3) . ?
Cl1' O3' 1.38(3) . ?
Cl1' O4' 1.41(3) . ?
Cl1' O5' 1.41(3) . ?
Cl2 O8 1.4(2) . ?
Cl2 O6 1.4(3) . ?
Cl2 O7 1.4(3) . ?
Cl2 O9 1.4(3) . ?
Cl2' O7' 1.4(6) . ?
Cl2' O6' 1.4(5) . ?
Cl2' O9' 1.4(4) . ?
Cl2' O8' 1.6(4) . ?
Cl3 O13 1.4(8) . ?
Cl3 O12 1.4(8) . ?
Cl3 O11 1.4(5) . ?
Cl3 O10 1.4(12) . ?
Cl3' O10' 1.3(5) . ?
Cl3' O12' 1.4(3) . ?
Cl3' O13' 1.4(4) . ?
Cl3' O11' 1.5(5) . ?
O1W H1WA 0.8963 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8499 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8500 . ?
