#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101750.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_4101750
loop_
_publ_author_name
'Yamashita, Mai'
'Furutachi, Hideki'
'Tosha, Takehiko'
'Fujinami, Shuhei'
'Saito, Wataru'
'Maeda, Yonezo'
'Takahashi, Kenji'
'Tanaka, Koji'
'Kitagawa, Teizo'
'Suzuki, Masatatsu'
_publ_section_title
;
 Regioselective arene hydroxylation mediated by a (mu-peroxo)diiron(III)
 complex: a functional model for toluene monooxygenase.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2
_journal_page_last               3
_journal_paper_doi               10.1021/ja063987z
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C94 H100 Fe4 N20 O8, 4(Cl1 O4), 4(C2 H3 N1)'
_chemical_formula_sum            'C102 H112 Cl4 Fe4 N24 O24'
_chemical_formula_weight         2423.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.173(3)
_cell_angle_beta                 111.734(6)
_cell_angle_gamma                116.840(4)
_cell_formula_units_Z            1
_cell_length_a                   14.539(5)
_cell_length_b                   15.527(6)
_cell_length_c                   16.016(6)
_cell_measurement_reflns_used    12195
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2827.3(18)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9567
_diffrn_measured_fraction_theta_max 0.9567
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21474
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            'Red Brown'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1256.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.456
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     739
_refine_ls_number_reflns         8222
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.0058
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00221|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                8222
_reflns_number_total             12387
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            ja063987zsi20060606_093929.cif
_cod_data_source_block           IV
_cod_original_cell_volume        2827(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C102 H112 Cl4 Fe4 N24 O24 '
_cod_database_code               4101750
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.27780(5) -0.18263(5) 0.36694(4) 0.0185(2) Uani 1.00 d . . .
Fe2 Fe -0.02763(5) 0.05959(4) 0.55304(4) 0.0168(2) Uani 1.00 d . . .
O1 O -0.1831(2) -0.0786(2) 0.5010(2) 0.0195(7) Uani 1.00 d . . .
O2 O -0.2668(3) -0.0949(2) 0.2910(2) 0.0246(8) Uani 1.00 d . . .
O3 O -0.0421(2) 0.0290(2) 0.4256(2) 0.0187(7) Uani 1.00 d . . .
O4 O 0.1352(2) 0.1808(2) 0.6187(2) 0.0201(7) Uani 1.00 d . . .
N1 N -0.3383(3) -0.2847(3) 0.4504(3) 0.0291(10) Uani 1.00 d . . .
N2 N -0.3909(3) -0.3352(3) 0.2648(3) 0.0255(10) Uani 1.00 d . . .
N3 N -0.5463(3) -0.4774(3) 0.1527(3) 0.033(1) Uani 1.00 d . . .
N4 N -0.4255(3) -0.1821(3) 0.3524(3) 0.0244(10) Uani 1.00 d . . .
N5 N -0.5224(4) -0.1137(4) 0.3690(3) 0.040(1) Uani 1.00 d . . .
N6 N -0.0602(3) 0.0530(3) 0.6788(3) 0.0213(9) Uani 1.00 d . . .
N7 N 0.1274(3) 0.2953(3) 0.7596(3) 0.0226(9) Uani 1.00 d . . .
N8 N 0.0900(3) 0.3674(3) 0.8597(3) 0.0261(10) Uani 1.00 d . . .
N9 N -0.0943(3) 0.1558(3) 0.5528(3) 0.0185(9) Uani 1.00 d . . .
N10 N -0.1217(3) 0.2842(3) 0.5650(3) 0.0230(10) Uani 1.00 d . . .
C1 C -0.2096(4) -0.1217(4) 0.5696(4) 0.033(1) Uani 1.00 d . . .
C2 C -0.2386(4) -0.2283(4) 0.5467(4) 0.035(1) Uani 1.00 d . . .
C3 C -0.1067(4) -0.0556(3) 0.6712(3) 0.027(1) Uani 1.00 d . . .
C4 C -0.3525(4) -0.3829(4) 0.4096(4) 0.033(1) Uani 1.00 d . . .
C5 C -0.4219(4) -0.4120(3) 0.3054(4) 0.027(1) Uani 1.00 d . . .
C6 C -0.5189(4) -0.5003(4) 0.2353(4) 0.034(1) Uani 1.00 d . . .
C7 C -0.4690(4) -0.3770(4) 0.1728(4) 0.028(1) Uani 1.00 d . . .
C8 C -0.6467(6) -0.5494(5) 0.0616(5) 0.055(2) Uani 1.00 d . . .
C9 C -0.4704(4) -0.3247(4) 0.1020(3) 0.030(1) Uani 1.00 d . . .
C10 C -0.5694(5) -0.3223(6) 0.0470(5) 0.053(2) Uani 1.00 d . . .
C11 C -0.5698(6) -0.2757(6) -0.0214(5) 0.066(2) Uani 1.00 d . . .
C12 C -0.4730(6) -0.2312(5) -0.0361(4) 0.055(2) Uani 1.00 d . . .
C13 C -0.3741(5) -0.2298(5) 0.0203(5) 0.044(2) Uani 1.00 d . . .
C14 C -0.3726(5) -0.2760(4) 0.0889(4) 0.037(1) Uani 1.00 d . . .
C15 C -0.4519(4) -0.3020(4) 0.4418(4) 0.032(1) Uani 1.00 d . . .
C16 C -0.4720(4) -0.2223(4) 0.4093(3) 0.028(1) Uani 1.00 d . . .
C17 C -0.5320(4) -0.1809(5) 0.4201(4) 0.039(2) Uani 1.00 d . . .
C18 C -0.4582(4) -0.1171(4) 0.3268(4) 0.029(1) Uani 1.00 d . . .
C19 C -0.5725(6) -0.0497(6) 0.3657(6) 0.064(3) Uani 1.00 d . . .
C20 C -0.4286(5) -0.0654(4) 0.2621(4) 0.037(1) Uani 1.00 d . . .
C21 C -0.4853(7) -0.0220(6) 0.2119(5) 0.061(2) Uani 1.00 d . . .
C22 C -0.4575(7) 0.0240(7) 0.1473(6) 0.067(3) Uani 1.00 d . . .
C23 C -0.3701(7) 0.0277(5) 0.1322(5) 0.057(2) Uani 1.00 d . . .
C24 C -0.3084(5) -0.0138(4) 0.1794(4) 0.038(1) Uani 1.00 d . . .
C25 C -0.3349(4) -0.0598(4) 0.2448(4) 0.031(1) Uani 1.00 d . . .
C26 C 0.0462(4) 0.1182(3) 0.7739(3) 0.023(1) Uani 1.00 d . . .
C27 C 0.0794(4) 0.2272(4) 0.8018(3) 0.025(1) Uani 1.00 d . . .
C28 C 0.0569(4) 0.2716(4) 0.8639(3) 0.029(1) Uani 1.00 d . . .
C29 C 0.1327(3) 0.3796(3) 0.7953(3) 0.022(1) Uani 1.00 d . . .
C30 C 0.0844(4) 0.4421(4) 0.9189(4) 0.038(1) Uani 1.00 d . . .
C31 C 0.1778(4) 0.4722(3) 0.7703(3) 0.025(1) Uani 1.00 d . . .
C32 C 0.1256(4) 0.5296(4) 0.7563(4) 0.032(1) Uani 1.00 d . . .
C33 C 0.1715(4) 0.6151(4) 0.7300(4) 0.038(1) Uani 1.00 d . . .
C34 C 0.2685(4) 0.6452(4) 0.7157(4) 0.036(1) Uani 1.00 d . . .
C35 C 0.3198(4) 0.5872(4) 0.7288(4) 0.036(1) Uani 1.00 d . . .
C36 C 0.2750(4) 0.5022(4) 0.7562(4) 0.029(1) Uani 1.00 d . . .
C37 C -0.1525(4) 0.0765(4) 0.6645(3) 0.024(1) Uani 1.00 d . . .
C38 C -0.1369(4) 0.1561(4) 0.6170(3) 0.023(1) Uani 1.00 d . . .
C39 C -0.1552(4) 0.2344(4) 0.6246(3) 0.027(1) Uani 1.00 d . . .
C40 C -0.0833(3) 0.2361(3) 0.5239(3) 0.020(1) Uani 1.00 d . . .
C41 C -0.1382(5) 0.3673(4) 0.5439(4) 0.034(1) Uani 1.00 d . . .
C42 C -0.0343(4) 0.2705(3) 0.4602(3) 0.024(1) Uani 1.00 d . . .
C43 C 0.0639(4) 0.3697(4) 0.4917(4) 0.029(1) Uani 1.00 d . . .
C44 C 0.1128(4) 0.4003(4) 0.4332(5) 0.041(2) Uani 1.00 d . . .
C45 C 0.0652(5) 0.3345(5) 0.3422(5) 0.042(2) Uani 1.00 d . . .
C46 C -0.0313(5) 0.2368(4) 0.3113(4) 0.035(2) Uani 1.00 d . . .
C47 C -0.0813(4) 0.2047(4) 0.3698(3) 0.026(1) Uani 1.00 d . . .
Cl1 Cl 0.4518(1) 0.2069(1) 0.3149(1) 0.0462(4) Uani 1.00 d . . .
Cl2 Cl 0.7875(1) 0.4593(1) 0.7807(1) 0.0439(4) Uani 1.00 d . . .
O5 O 0.3594(4) 0.1229(4) 0.3195(4) 0.067(2) Uani 1.00 d . . .
O6 O 0.5586(5) 0.2314(6) 0.3890(4) 0.102(2) Uani 1.00 d . . .
O7 O 0.4384(7) 0.2915(5) 0.3257(6) 0.106(3) Uani 1.00 d . . .
O8 O 0.4505(5) 0.1809(4) 0.2273(4) 0.081(2) Uani 1.00 d . . .
O9 O 0.7079(6) 0.4048(5) 0.8126(5) 0.095(2) Uani 1.00 d . . .
O10 O 0.8881(5) 0.5496(5) 0.8547(4) 0.094(2) Uani 1.00 d . . .
O11 O 0.8252(6) 0.4026(6) 0.7482(5) 0.118(3) Uani 1.00 d . . .
O12 O 0.7292(4) 0.4844(5) 0.7034(5) 0.113(2) Uani 1.00 d . . .
N11 N 0.803(1) 0.193(2) 0.853(2) 0.130(7) Uani 0.50 d P . .
N12 N 0.1313(10) 0.175(1) 0.0241(8) 0.135(5) Uani 1.00 d . . .
N13 N 0.892(1) 0.068(1) 0.092(1) 0.111(6) Uani 0.50 d P . .
C48 C 0.811(1) 0.233(1) 0.914(2) 0.099(6) Uani 0.50 d P . .
C49 C 0.831(1) 0.282(1) 1.001(2) 0.134(8) Uani 0.50 d P . .
C50 C 0.1532(9) 0.217(1) 0.1050(8) 0.100(4) Uani 1.00 d . . .
C51 C 0.178(1) 0.2593(9) 0.1924(8) 0.103(4) Uani 1.00 d . . .
C52 C 0.863(1) 0.039(1) 0.014(1) 0.072(4) Uani 0.50 d P . .
C53 C 0.827(1) 0.001(1) -0.0874(10) 0.068(4) Uani 0.50 d P . .
H1 H -0.2761 -0.1221 0.5670 0.0393 Uiso 1.00 calc . . .
H2 H -0.2591 -0.2573 0.5911 0.0424 Uiso 1.00 calc . . .
H3 H -0.1737 -0.2305 0.5484 0.0424 Uiso 1.00 calc . . .
H4 H -0.0473 -0.0702 0.6820 0.0320 Uiso 1.00 calc . . .
H5 H -0.1335 -0.0698 0.7168 0.0320 Uiso 1.00 calc . . .
H6 H -0.2784 -0.3744 0.4253 0.0401 Uiso 1.00 calc . . .
H7 H -0.3928 -0.4336 0.4325 0.0401 Uiso 1.00 calc . . .
H8 H -0.5591 -0.5646 0.2426 0.0412 Uiso 1.00 calc . . .
H9 H -0.7164 -0.5715 0.0666 0.0654 Uiso 1.00 calc . . .
H10 H -0.6481 -0.5170 0.0144 0.0654 Uiso 1.00 calc . . .
H11 H -0.6414 -0.6068 0.0440 0.0654 Uiso 1.00 calc . . .
H12 H -0.6360 -0.3527 0.0569 0.0639 Uiso 1.00 calc . . .
H13 H -0.6368 -0.2742 -0.0587 0.0798 Uiso 1.00 calc . . .
H14 H -0.4750 -0.2015 -0.0851 0.0657 Uiso 1.00 calc . . .
H15 H -0.3067 -0.1968 0.0117 0.0532 Uiso 1.00 calc . . .
H16 H -0.3038 -0.2746 0.1277 0.0444 Uiso 1.00 calc . . .
H17 H -0.5138 -0.3678 0.3969 0.0383 Uiso 1.00 calc . . .
H18 H -0.4499 -0.2986 0.5021 0.0383 Uiso 1.00 calc . . .
H19 H -0.5733 -0.1951 0.4560 0.0466 Uiso 1.00 calc . . .
H20 H -0.5401 -0.0060 0.4284 0.0762 Uiso 1.00 calc . . .
H21 H -0.5549 -0.0094 0.3268 0.0762 Uiso 1.00 calc . . .
H22 H -0.6549 -0.0921 0.3400 0.0762 Uiso 1.00 calc . . .
H23 H -0.5465 -0.0235 0.2217 0.0737 Uiso 1.00 calc . . .
H24 H -0.4994 0.0524 0.1142 0.0805 Uiso 1.00 calc . . .
H25 H -0.3510 0.0594 0.0885 0.0682 Uiso 1.00 calc . . .
H26 H -0.2480 -0.0110 0.1675 0.0453 Uiso 1.00 calc . . .
H27 H 0.0312 0.0905 0.8208 0.0279 Uiso 1.00 calc . . .
H28 H 0.1098 0.1166 0.7716 0.0279 Uiso 1.00 calc . . .
H29 H 0.0244 0.2413 0.9025 0.0347 Uiso 1.00 calc . . .
H30 H 0.1322 0.4561 0.9843 0.0454 Uiso 1.00 calc . . .
H31 H 0.1115 0.5036 0.9040 0.0454 Uiso 1.00 calc . . .
H32 H 0.0059 0.4151 0.9067 0.0454 Uiso 1.00 calc . . .
H33 H 0.0586 0.5100 0.7650 0.0387 Uiso 1.00 calc . . .
H34 H 0.1358 0.6540 0.7214 0.0451 Uiso 1.00 calc . . .
H35 H 0.2991 0.7039 0.6974 0.0438 Uiso 1.00 calc . . .
H36 H 0.3859 0.6060 0.7189 0.0428 Uiso 1.00 calc . . .
H37 H 0.3114 0.4638 0.7656 0.0347 Uiso 1.00 calc . . .
H38 H -0.2274 0.0162 0.6256 0.0290 Uiso 1.00 calc . . .
H39 H -0.1461 0.1014 0.7245 0.0290 Uiso 1.00 calc . . .
H40 H -0.1849 0.2514 0.6632 0.0318 Uiso 1.00 calc . . .
H41 H -0.0972 0.4228 0.6013 0.0407 Uiso 1.00 calc . . .
H42 H -0.1089 0.3896 0.5012 0.0407 Uiso 1.00 calc . . .
H43 H -0.2191 0.3435 0.5156 0.0407 Uiso 1.00 calc . . .
H44 H 0.0964 0.4155 0.5533 0.0346 Uiso 1.00 calc . . .
H45 H 0.1797 0.4671 0.4551 0.0488 Uiso 1.00 calc . . .
H46 H 0.0987 0.3564 0.3018 0.0500 Uiso 1.00 calc . . .
H47 H -0.0637 0.1914 0.2495 0.0422 Uiso 1.00 calc . . .
H48 H -0.1477 0.1376 0.3478 0.0315 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 101.3(1) . . . yes
O1 Fe1 O4 89.3(1) . . 2_556 yes
O1 Fe1 N1 79.1(1) . . . yes
O1 Fe1 N2 154.0(1) . . . yes
O1 Fe1 N4 90.2(1) . . . yes
O2 Fe1 O4 94.5(1) . . 2_556 yes
O2 Fe1 N1 162.9(1) . . . yes
O2 Fe1 N2 104.5(1) . . . yes
O2 Fe1 N4 84.9(1) . . . yes
O4 Fe1 N1 102.6(1) 2_556 . . yes
O4 Fe1 N2 92.1(1) 2_556 . . yes
O4 Fe1 N4 179.1(1) 2_556 . . yes
N1 Fe1 N2 75.3(2) . . . yes
N1 Fe1 N4 78.0(2) . . . yes
N2 Fe1 N4 88.7(1) . . . yes
O1 Fe2 O3 86.9(1) . . . yes
O1 Fe2 O3 83.1(1) . . 2_556 yes
O1 Fe2 O4 169.2(1) . . . yes
O1 Fe2 N6 76.9(1) . . . yes
O1 Fe2 N9 97.8(1) . . . yes
O3 Fe2 O3 85.1(1) . . 2_556 yes
O3 Fe2 O4 97.6(1) . . . yes
O3 Fe2 N6 163.7(1) . . . yes
O3 Fe2 N9 103.6(1) . . . yes
O3 Fe2 O4 87.5(1) 2_556 . . yes
O3 Fe2 N6 93.7(1) 2_556 . . yes
O3 Fe2 N9 171.3(1) 2_556 . . yes
O4 Fe2 N6 98.5(1) . . . yes
O4 Fe2 N9 90.7(1) . . . yes
N6 Fe2 N9 78.2(1) . . . yes
Fe1 O1 Fe2 126.8(1) . . . yes
Fe1 O1 C1 113.3(3) . . . yes
Fe2 O1 C1 116.8(3) . . . yes
Fe1 O2 C25 134.6(3) . . . yes
Fe2 O3 Fe2 94.9(1) . . 2_556 yes
Fe1 O4 Fe2 126.6(2) 2_556 . . yes
Fe1 N1 C2 102.2(3) . . . yes
Fe1 N1 C4 106.7(3) . . . yes
Fe1 N1 C15 110.6(3) . . . yes
C2 N1 C4 111.1(4) . . . yes
C2 N1 C15 115.3(4) . . . yes
C4 N1 C15 110.4(3) . . . yes
Fe1 N2 C5 113.8(3) . . . yes
Fe1 N2 C7 135.4(3) . . . yes
C5 N2 C7 106.7(4) . . . yes
C6 N3 C7 108.5(4) . . . yes
C6 N3 C8 124.1(5) . . . yes
C7 N3 C8 127.3(5) . . . yes
Fe1 N4 C16 116.8(3) . . . yes
Fe1 N4 C18 129.4(3) . . . yes
C16 N4 C18 108.3(4) . . . yes
C17 N5 C18 108.0(4) . . . yes
C17 N5 C19 123.9(5) . . . yes
C18 N5 C19 128.0(5) . . . yes
Fe2 N6 C3 102.3(3) . . . yes
Fe2 N6 C26 115.3(3) . . . yes
Fe2 N6 C37 108.0(3) . . . yes
C3 N6 C26 108.8(3) . . . yes
C3 N6 C37 109.8(3) . . . yes
C26 N6 C37 112.2(3) . . . yes
C27 N7 C29 106.0(4) . . . yes
C28 N8 C29 107.3(4) . . . yes
C28 N8 C30 123.8(4) . . . yes
C29 N8 C30 128.8(4) . . . yes
Fe2 N9 C38 114.8(3) . . . yes
Fe2 N9 C40 136.4(3) . . . yes
C38 N9 C40 106.6(4) . . . yes
C39 N10 C40 108.2(4) . . . yes
C39 N10 C41 124.3(4) . . . yes
C40 N10 C41 127.2(4) . . . yes
O1 C1 C2 110.6(4) . . . yes
O1 C1 C3 110.5(4) . . . yes
C2 C1 C3 111.2(4) . . . yes
N1 C2 C1 106.9(4) . . . yes
N6 C3 C1 108.0(4) . . . yes
N1 C4 C5 105.1(4) . . . yes
N2 C5 C4 117.3(4) . . . yes
N2 C5 C6 108.5(4) . . . yes
C4 C5 C6 134.1(5) . . . yes
N3 C6 C5 106.5(4) . . . yes
N2 C7 N3 109.9(4) . . . yes
N2 C7 C9 125.8(4) . . . yes
N3 C7 C9 124.2(4) . . . yes
C7 C9 C10 121.0(5) . . . yes
C7 C9 C14 120.0(4) . . . yes
C10 C9 C14 118.9(5) . . . yes
C9 C10 C11 119.8(6) . . . yes
C10 C11 C12 120.4(6) . . . yes
C11 C12 C13 120.0(6) . . . yes
C12 C13 C14 120.1(5) . . . yes
C9 C14 C13 120.6(5) . . . yes
N1 C15 C16 110.4(4) . . . yes
N4 C16 C15 117.3(4) . . . yes
N4 C16 C17 108.5(5) . . . yes
C15 C16 C17 134.1(5) . . . yes
N5 C17 C16 107.0(4) . . . yes
N4 C18 N5 108.1(4) . . . yes
N4 C18 C20 122.4(4) . . . yes
N5 C18 C20 129.5(5) . . . yes
C18 C20 C21 124.9(5) . . . yes
C18 C20 C25 119.3(4) . . . yes
C21 C20 C25 115.8(5) . . . yes
C20 C21 C22 123.5(6) . . . yes
C21 C22 C23 119.6(5) . . . yes
C22 C23 C24 121.0(6) . . . yes
C23 C24 C25 120.2(6) . . . yes
O2 C25 C20 123.6(4) . . . yes
O2 C25 C24 116.4(5) . . . yes
C20 C25 C24 120.0(5) . . . yes
N6 C26 C27 113.3(4) . . . yes
N7 C27 C26 123.5(4) . . . yes
N7 C27 C28 109.7(4) . . . yes
C26 C27 C28 126.4(4) . . . yes
N8 C28 C27 106.6(4) . . . yes
N7 C29 N8 110.3(4) . . . yes
N7 C29 C31 124.9(4) . . . yes
N8 C29 C31 124.8(4) . . . yes
C29 C31 C32 123.3(4) . . . yes
C29 C31 C36 118.0(4) . . . yes
C32 C31 C36 118.7(5) . . . yes
C31 C32 C33 120.0(4) . . . yes
C32 C33 C34 121.5(5) . . . yes
C33 C34 C35 118.4(5) . . . yes
C34 C35 C36 120.3(5) . . . yes
C31 C36 C35 121.1(4) . . . yes
N6 C37 C38 109.3(3) . . . yes
N9 C38 C37 118.0(4) . . . yes
N9 C38 C39 109.6(4) . . . yes
C37 C38 C39 132.4(4) . . . yes
N10 C39 C38 106.0(4) . . . yes
N9 C40 N10 109.5(4) . . . yes
N9 C40 C42 126.3(4) . . . yes
N10 C40 C42 124.2(4) . . . yes
C40 C42 C43 120.1(4) . . . yes
C40 C42 C47 120.5(4) . . . yes
C43 C42 C47 119.3(4) . . . yes
C42 C43 C44 120.0(5) . . . yes
C43 C44 C45 120.7(5) . . . yes
C44 C45 C46 119.4(5) . . . yes
C45 C46 C47 120.6(5) . . . yes
C42 C47 C46 120.1(4) . . . yes
O5 Cl1 O6 108.7(3) . . . yes
O5 Cl1 O7 108.9(4) . . . yes
O5 Cl1 O8 110.4(3) . . . yes
O6 Cl1 O7 109.8(5) . . . yes
O6 Cl1 O8 108.8(4) . . . yes
O7 Cl1 O8 110.2(4) . . . yes
O9 Cl2 O10 111.2(4) . . . yes
O9 Cl2 O11 112.3(5) . . . yes
O9 Cl2 O12 107.6(4) . . . yes
O10 Cl2 O11 107.3(4) . . . yes
O10 Cl2 O12 110.3(4) . . . yes
O11 Cl2 O12 108.0(5) . . . yes
N11 C48 C49 172(2) . . . yes
N12 C50 C51 178(1) . . . yes
N13 C52 C53 179(2) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.043(3) . . yes
Fe1 O2 1.913(3) . . yes
Fe1 O4 1.985(3) . 2_556 yes
Fe1 N1 2.268(4) . . yes
Fe1 N2 2.156(4) . . yes
Fe1 N4 2.077(4) . . yes
Fe2 O1 2.061(3) . . yes
Fe2 O3 1.954(3) . . yes
Fe2 O3 2.035(3) . 2_556 yes
Fe2 O4 1.990(3) . . yes
Fe2 N6 2.236(4) . . yes
Fe2 N9 2.117(3) . . yes
O1 C1 1.429(6) . . yes
O2 C25 1.363(6) . . yes
N1 C2 1.467(6) . . yes
N1 C4 1.482(7) . . yes
N1 C15 1.497(6) . . yes
N2 C5 1.395(6) . . yes
N2 C7 1.331(6) . . yes
N3 C6 1.368(7) . . yes
N3 C7 1.357(6) . . yes
N3 C8 1.452(7) . . yes
N4 C16 1.369(6) . . yes
N4 C18 1.338(6) . . yes
N5 C17 1.384(8) . . yes
N5 C18 1.354(7) . . yes
N5 C19 1.470(7) . . yes
N6 C3 1.476(6) . . yes
N6 C26 1.498(6) . . yes
N6 C37 1.490(6) . . yes
N7 C27 1.377(6) . . yes
N7 C29 1.328(6) . . yes
N8 C28 1.360(6) . . yes
N8 C29 1.377(6) . . yes
N8 C30 1.469(6) . . yes
N9 C38 1.382(6) . . yes
N9 C40 1.340(5) . . yes
N10 C39 1.383(6) . . yes
N10 C40 1.359(6) . . yes
N10 C41 1.467(6) . . yes
C1 C2 1.475(7) . . yes
C1 C3 1.546(7) . . yes
C4 C5 1.479(7) . . yes
C5 C6 1.371(7) . . yes
C7 C9 1.462(7) . . yes
C9 C10 1.403(8) . . yes
C9 C14 1.387(7) . . yes
C10 C11 1.375(9) . . yes
C11 C12 1.38(1) . . yes
C12 C13 1.375(9) . . yes
C13 C14 1.375(8) . . yes
C15 C16 1.498(7) . . yes
C16 C17 1.340(7) . . yes
C18 C20 1.449(7) . . yes
C20 C21 1.382(8) . . yes
C20 C25 1.456(8) . . yes
C21 C22 1.40(1) . . yes
C22 C23 1.36(1) . . yes
C23 C24 1.384(8) . . yes
C24 C25 1.403(7) . . yes
C26 C27 1.496(6) . . yes
C27 C28 1.368(7) . . yes
C29 C31 1.458(7) . . yes
C31 C32 1.395(7) . . yes
C31 C36 1.390(7) . . yes
C32 C33 1.384(7) . . yes
C33 C34 1.388(8) . . yes
C34 C35 1.394(7) . . yes
C35 C36 1.385(7) . . yes
C37 C38 1.495(7) . . yes
C38 C39 1.359(7) . . yes
C40 C42 1.463(6) . . yes
C42 C43 1.406(6) . . yes
C42 C47 1.389(7) . . yes
C43 C44 1.376(8) . . yes
C44 C45 1.393(9) . . yes
C45 C46 1.384(8) . . yes
C46 C47 1.390(7) . . yes
Cl1 O5 1.423(4) . . yes
Cl1 O6 1.402(6) . . yes
Cl1 O7 1.415(6) . . yes
Cl1 O8 1.409(5) . . yes
Cl2 O9 1.402(5) . . yes
Cl2 O10 1.421(5) . . yes
Cl2 O11 1.376(6) . . yes
Cl2 O12 1.423(6) . . yes
N11 C48 1.03(2) . . yes
N12 C50 1.24(1) . . yes
N13 C52 1.12(2) . . yes
C48 C49 1.37(3) . . yes
C50 C51 1.32(1) . . yes
C52 C53 1.46(2) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O5 C1 3.276(7) . 2_556 ?
O5 C19 3.315(8) . 1_655 ?
O5 C37 3.321(6) . 2_556 ?
O5 C53 3.34(1) . 2_655 ?
O5 C3 3.403(7) . 2_556 ?
O6 C17 3.352(8) . 2_556 ?
O6 C34 3.503(8) . 2_666 ?
O6 C41 3.524(7) . 1_655 ?
O7 C51 3.35(1) . . ?
O7 C6 3.577(8) . 1_665 ?
O8 C53 3.31(1) . 2_655 ?
O8 C12 3.335(8) . 2_555 ?
O8 C35 3.387(7) . 2_666 ?
O8 C34 3.401(7) . 2_666 ?
O8 C22 3.593(9) . 1_655 ?
O9 N3 3.213(8) . 2_556 ?
O9 C7 3.401(7) . 2_556 ?
O9 C8 3.471(9) . 2_556 ?
O9 C10 3.520(8) . 2_556 ?
O9 C16 3.529(9) . 2_556 ?
O9 C6 3.563(8) . 2_556 ?
O10 C49 3.30(2) . 2_767 ?
O10 C30 3.479(9) . 2_667 ?
O10 C51 3.58(1) . 2_666 ?
O11 C39 3.286(7) . 1_655 ?
O11 C30 3.460(8) . 1_655 ?
O11 C41 3.530(9) . 1_655 ?
O12 C15 3.319(7) . 2_556 ?
O12 C45 3.442(8) . 2_666 ?
O12 C51 3.53(1) . 2_666 ?
N8 C8 3.498(8) . 1_666 ?
N11 C28 3.25(1) . 1_655 ?
N11 C53 3.36(3) . 1_556 ?
N11 C19 3.37(2) . 2_556 ?
N12 C28 3.20(1) . 1_554 ?
N12 C53 3.24(2) . 2_655 ?
N12 C52 3.35(2) . 2_655 ?
N12 C52 3.42(2) . 1_455 ?
N12 C53 3.52(2) . 1_455 ?
N12 C26 3.60(1) . 1_554 ?
N13 C50 3.35(2) . 1_655 ?
N13 C51 3.40(2) . 1_655 ?
N13 C24 3.48(1) . 1_655 ?
C12 C35 3.585(8) . 1_444 ?
C41 C44 3.420(7) . 2_566 ?
C50 C52 3.40(2) . 1_455 ?
C50 C53 3.51(2) . 2_655 ?
