#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101747.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_4101747
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         'C67 H64 Fe2 N10 O3, 2(B F4)'
_chemical_formula_sum            'C67 H64 B2 F8 Fe2 N10 O3'
_chemical_formula_weight         1342.61
_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                94.855(1)
_cell_angle_beta                 95.482(2)
_cell_angle_gamma                115.991(2)
_cell_formula_units_Z            2
_cell_length_a                   11.577(1)
_cell_length_b                   12.875(1)
_cell_length_c                   23.402(2)
_cell_measurement_reflns_used    12102
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.3
_cell_volume                     3089.7(4)
_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 14.46
_diffrn_measured_fraction_theta_full 0.8032
_diffrn_measured_fraction_theta_max 0.8032
_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  0.021
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35140
_diffrn_reflns_theta_full        30.33
_diffrn_reflns_theta_max         30.33
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1388.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11565
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00203|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                11565
_reflns_number_total             14915
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            ja063987zsi20060606_093929.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C67 H64 B2 F8 Fe2 N10 O3 '
_cod_database_code               4101747
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 0.56685(3) 0.44988(3) 0.33029(1) 0.01717(9) Uani 1.00 d . . .
Fe2 Fe 0.56397(3) 0.45613(3) 0.17825(1) 0.01636(9) Uani 1.00 d . . .
O1 O 0.6478(2) 0.4615(2) 0.25855(7) 0.0202(4) Uani 1.00 d . . .
O2 O 0.3765(2) 0.3868(2) 0.29376(7) 0.0203(4) Uani 1.00 d . . .
O3 O 0.3855(2) 0.4047(2) 0.19996(8) 0.0219(4) Uani 1.00 d . . .
N1 N 0.7816(2) 0.5383(2) 0.36727(9) 0.0208(5) Uani 1.00 d . . .
N2 N 0.5873(2) 0.5892(2) 0.39381(9) 0.0213(5) Uani 1.00 d . . .
N3 N 0.5949(2) 0.7290(2) 0.4579(1) 0.0255(6) Uani 1.00 d . . .
N4 N 0.5995(2) 0.3202(2) 0.36802(9) 0.0215(5) Uani 1.00 d . . .
N5 N 0.6179(2) 0.1706(2) 0.39900(10) 0.0254(6) Uani 1.00 d . . .
N6 N 0.7401(2) 0.4275(2) 0.15877(9) 0.0201(5) Uani 1.00 d . . .
N7 N 0.5050(2) 0.3595(2) 0.09528(9) 0.0206(5) Uani 1.00 d . . .
N8 N 0.4139(2) 0.2490(2) 0.01095(10) 0.0252(5) Uani 1.00 d . . .
N9 N 0.7011(2) 0.6247(2) 0.16659(9) 0.0197(5) Uani 1.00 d . . .
N10 N 0.8471(2) 0.8085(2) 0.1746(1) 0.0256(6) Uani 1.00 d . . .
C1 C 0.7850(3) 0.5084(3) 0.2622(1) 0.0271(7) Uani 1.00 d . . .
C2 C 0.8468(2) 0.5066(3) 0.3227(1) 0.0238(6) Uani 1.00 d . . .
C3 C 0.8164(3) 0.4402(3) 0.2157(1) 0.0255(7) Uani 1.00 d . . .
C4 C 0.8182(2) 0.6637(3) 0.3780(1) 0.0245(6) Uani 1.00 d . . .
C5 C 0.7143(2) 0.6773(2) 0.4063(1) 0.0234(6) Uani 1.00 d . . .
C6 C 0.7196(3) 0.7635(3) 0.4455(1) 0.0274(7) Uani 1.00 d . . .
C7 C 0.5174(2) 0.6228(2) 0.4260(1) 0.0213(6) Uani 1.00 d . . .
C8 C 0.5601(3) 0.7920(3) 0.5026(1) 0.0336(7) Uani 1.00 d . . .
C9 C 0.3781(2) 0.5551(2) 0.4281(1) 0.0237(6) Uani 1.00 d . . .
C10 C 0.3267(3) 0.4351(3) 0.4281(1) 0.0285(7) Uani 1.00 d . . .
C11 C 0.1946(3) 0.3699(3) 0.4301(1) 0.0352(7) Uani 1.00 d . . .
C12 C 0.1148(3) 0.4248(3) 0.4318(1) 0.0379(8) Uani 1.00 d . . .
C13 C 0.1654(3) 0.5430(3) 0.4317(1) 0.0370(8) Uani 1.00 d . . .
C14 C 0.2963(3) 0.6092(3) 0.4295(1) 0.0292(7) Uani 1.00 d . . .
C15 C 0.7930(2) 0.4905(3) 0.4213(1) 0.0237(6) Uani 1.00 d . . .
C16 C 0.7091(2) 0.3616(3) 0.4094(1) 0.0229(6) Uani 1.00 d . . .
C17 C 0.7211(3) 0.2698(3) 0.4292(1) 0.0258(7) Uani 1.00 d . . .
C18 C 0.5478(2) 0.2050(2) 0.3618(1) 0.0229(6) Uani 1.00 d . . .
C19 C 0.5972(3) 0.0509(3) 0.4041(1) 0.0354(8) Uani 1.00 d . . .
C20 C 0.4444(3) 0.1257(2) 0.3150(1) 0.0249(7) Uani 1.00 d . . .
C21 C 0.4608(3) 0.1489(3) 0.2581(1) 0.0272(7) Uani 1.00 d . . .
C22 C 0.3711(3) 0.0725(3) 0.2123(1) 0.0323(8) Uani 1.00 d . . .
C23 C 0.2632(3) -0.0239(3) 0.2225(1) 0.0352(8) Uani 1.00 d . . .
C24 C 0.2433(3) -0.0449(3) 0.2792(2) 0.0357(8) Uani 1.00 d . . .
C25 C 0.3354(3) 0.0294(2) 0.3258(1) 0.0286(7) Uani 1.00 d . . .
C26 C 0.6833(3) 0.3086(2) 0.1259(1) 0.0243(6) Uani 1.00 d . . .
C27 C 0.5696(3) 0.2932(2) 0.0836(1) 0.0231(6) Uani 1.00 d . . .
C28 C 0.5138(3) 0.2243(2) 0.0318(1) 0.0270(7) Uani 1.00 d . . .
C29 C 0.4119(2) 0.3324(2) 0.0500(1) 0.0209(6) Uani 1.00 d . . .
C30 C 0.3374(3) 0.1997(3) -0.0461(1) 0.0375(8) Uani 1.00 d . . .
C31 C 0.3309(2) 0.3924(2) 0.0423(1) 0.0228(6) Uani 1.00 d . . .
C32 C 0.1993(3) 0.3335(3) 0.0185(1) 0.0276(7) Uani 1.00 d . . .
C33 C 0.1256(3) 0.3940(3) 0.0123(1) 0.0305(7) Uani 1.00 d . . .
C34 C 0.1812(3) 0.5122(3) 0.0288(1) 0.0311(8) Uani 1.00 d . . .
C35 C 0.3122(3) 0.5726(3) 0.0531(1) 0.0282(7) Uani 1.00 d . . .
C36 C 0.3854(3) 0.5124(2) 0.0597(1) 0.0250(6) Uani 1.00 d . . .
C37 C 0.8098(2) 0.5167(2) 0.1222(1) 0.0216(6) Uani 1.00 d . . .
C38 C 0.8095(2) 0.6292(2) 0.1439(1) 0.0218(6) Uani 1.00 d . . .
C39 C 0.8995(3) 0.7425(2) 0.1485(1) 0.0259(6) Uani 1.00 d . . .
C40 C 0.7272(2) 0.7341(2) 0.1853(1) 0.0211(6) Uani 1.00 d . . .
C41 C 0.9156(3) 0.9351(3) 0.1933(2) 0.0369(8) Uani 1.00 d . . .
C42 C 0.6416(3) 0.7698(2) 0.2156(1) 0.0260(7) Uani 1.00 d . . .
C43 C 0.5819(3) 0.7080(3) 0.2589(1) 0.0307(7) Uani 1.00 d . . .
C44 C 0.4996(3) 0.7378(3) 0.2877(2) 0.0417(9) Uani 1.00 d . . .
C45 C 0.4760(3) 0.8283(3) 0.2738(2) 0.047(1) Uani 1.00 d . . .
C46 C 0.5339(4) 0.8905(3) 0.2304(2) 0.050(1) Uani 1.00 d . . .
C47 C 0.6175(3) 0.8623(3) 0.2014(2) 0.0396(9) Uani 1.00 d . . .
C48 C 0.3253(2) 0.3736(2) 0.2424(1) 0.0166(5) Uani 1.00 d . . .
C49 C 0.1751(2) 0.3263(2) 0.2293(1) 0.0155(5) Uani 1.00 d . . .
C50 C 0.1644(2) 0.4412(2) 0.2287(1) 0.0169(5) Uani 1.00 d . . .
C51 C 0.1655(2) 0.5048(2) 0.2800(1) 0.0208(6) Uani 1.00 d . . .
C52 C 0.1647(2) 0.6125(2) 0.2800(1) 0.0244(6) Uani 1.00 d . . .
C53 C 0.1632(3) 0.6573(2) 0.2284(1) 0.0281(7) Uani 1.00 d . . .
C54 C 0.1671(3) 0.5975(2) 0.1773(1) 0.0248(6) Uani 1.00 d . . .
C55 C 0.1681(2) 0.4902(2) 0.1774(1) 0.0201(6) Uani 1.00 d . . .
C56 C 0.1010(2) 0.2521(2) 0.2743(1) 0.0183(5) Uani 1.00 d . . .
C57 C 0.1417(2) 0.1770(2) 0.2997(1) 0.0210(6) Uani 1.00 d . . .
C58 C 0.0669(3) 0.1010(2) 0.3356(1) 0.0281(7) Uani 1.00 d . . .
C59 C -0.0508(3) 0.0984(3) 0.3462(1) 0.0330(7) Uani 1.00 d . . .
C60 C -0.0923(3) 0.1711(3) 0.3205(1) 0.0317(7) Uani 1.00 d . . .
C61 C -0.0178(2) 0.2468(2) 0.2849(1) 0.0243(6) Uani 1.00 d . . .
C62 C 0.1157(2) 0.2453(2) 0.1710(1) 0.0171(5) Uani 1.00 d . . .
C63 C 0.1732(3) 0.1812(2) 0.1464(1) 0.0219(6) Uani 1.00 d . . .
C64 C 0.1109(3) 0.1004(2) 0.0957(1) 0.0283(7) Uani 1.00 d . . .
C65 C -0.0077(3) 0.0858(2) 0.0695(1) 0.0312(7) Uani 1.00 d . . .
C66 C -0.0670(3) 0.1489(2) 0.0930(1) 0.0280(7) Uani 1.00 d . . .
C67 C -0.0067(2) 0.2266(2) 0.1438(1) 0.0219(6) Uani 1.00 d . . .
F1 F 0.3063(2) 0.8867(2) 0.4563(1) 0.0580(7) Uani 1.00 d . . .
F2 F 0.1358(3) 0.8105(3) 0.3859(1) 0.0880(9) Uani 1.00 d . . .
F3 F 0.1681(3) 0.9628(3) 0.4480(2) 0.096(1) Uani 1.00 d . . .
F4 F 0.1020(2) 0.7838(2) 0.4775(1) 0.0557(7) Uani 1.00 d . . .
F5 F 0.3775(2) 0.8756(3) 0.0868(1) 0.0704(8) Uani 1.00 d . . .
F6 F 0.2269(2) 0.7771(2) 0.00820(10) 0.0552(7) Uani 1.00 d . . .
F7 F 0.2777(3) 0.9651(2) 0.0369(2) 0.0795(9) Uani 1.00 d . . .
F8 F 0.1654(3) 0.8256(3) 0.0891(1) 0.0886(10) Uani 1.00 d . . .
B1 B 0.1785(4) 0.8621(3) 0.4438(2) 0.0410(10) Uani 1.00 d . . .
B2 B 0.2623(4) 0.8621(3) 0.0562(2) 0.0363(9) Uani 1.00 d . . .
H1 H 0.8184 0.5872 0.2551 0.0325 Uiso 1.00 calc . . .
H2 H 0.9363 0.5609 0.3287 0.0285 Uiso 1.00 calc . . .
H3 H 0.8383 0.4305 0.3256 0.0285 Uiso 1.00 calc . . .
H4 H 0.7963 0.3649 0.2259 0.0306 Uiso 1.00 calc . . .
H5 H 0.9063 0.4801 0.2130 0.0306 Uiso 1.00 calc . . .
H6 H 0.8991 0.7035 0.4028 0.0294 Uiso 1.00 calc . . .
H7 H 0.8251 0.6947 0.3423 0.0294 Uiso 1.00 calc . . .
H8 H 0.7945 0.8339 0.4614 0.0329 Uiso 1.00 calc . . .
H9 H 0.6046 0.7947 0.5394 0.0403 Uiso 1.00 calc . . .
H10 H 0.5840 0.8692 0.4944 0.0403 Uiso 1.00 calc . . .
H11 H 0.4690 0.7530 0.5030 0.0403 Uiso 1.00 calc . . .
H12 H 0.3815 0.3977 0.4269 0.0342 Uiso 1.00 calc . . .
H13 H 0.1591 0.2880 0.4302 0.0422 Uiso 1.00 calc . . .
H14 H 0.0247 0.3801 0.4331 0.0454 Uiso 1.00 calc . . .
H15 H 0.1102 0.5798 0.4333 0.0444 Uiso 1.00 calc . . .
H16 H 0.3304 0.6909 0.4288 0.0351 Uiso 1.00 calc . . .
H17 H 0.8808 0.5066 0.4328 0.0285 Uiso 1.00 calc . . .
H18 H 0.7645 0.5242 0.4511 0.0285 Uiso 1.00 calc . . .
H19 H 0.7869 0.2733 0.4580 0.0310 Uiso 1.00 calc . . .
H20 H 0.5891 0.0370 0.4431 0.0425 Uiso 1.00 calc . . .
H21 H 0.5201 -0.0029 0.3794 0.0425 Uiso 1.00 calc . . .
H22 H 0.6691 0.0411 0.3930 0.0425 Uiso 1.00 calc . . .
H23 H 0.5332 0.2168 0.2511 0.0327 Uiso 1.00 calc . . .
H24 H 0.3838 0.0863 0.1736 0.0387 Uiso 1.00 calc . . .
H25 H 0.2022 -0.0762 0.1908 0.0422 Uiso 1.00 calc . . .
H26 H 0.1672 -0.1097 0.2860 0.0429 Uiso 1.00 calc . . .
H27 H 0.3238 0.0144 0.3644 0.0343 Uiso 1.00 calc . . .
H28 H 0.7463 0.2994 0.1057 0.0291 Uiso 1.00 calc . . .
H29 H 0.6554 0.2523 0.1518 0.0291 Uiso 1.00 calc . . .
H30 H 0.5384 0.1699 0.0135 0.0324 Uiso 1.00 calc . . .
H31 H 0.2747 0.2282 -0.0519 0.0451 Uiso 1.00 calc . . .
H32 H 0.3930 0.2216 -0.0749 0.0451 Uiso 1.00 calc . . .
H33 H 0.2945 0.1170 -0.0489 0.0451 Uiso 1.00 calc . . .
H34 H 0.1601 0.2516 0.0064 0.0331 Uiso 1.00 calc . . .
H35 H 0.0361 0.3531 -0.0035 0.0366 Uiso 1.00 calc . . .
H36 H 0.1307 0.5532 0.0238 0.0373 Uiso 1.00 calc . . .
H37 H 0.3507 0.6544 0.0651 0.0339 Uiso 1.00 calc . . .
H38 H 0.4744 0.5535 0.0763 0.0300 Uiso 1.00 calc . . .
H39 H 0.8968 0.5278 0.1240 0.0260 Uiso 1.00 calc . . .
H40 H 0.7676 0.4914 0.0832 0.0260 Uiso 1.00 calc . . .
H41 H 0.9824 0.7708 0.1361 0.0310 Uiso 1.00 calc . . .
H42 H 0.9279 0.9503 0.2344 0.0443 Uiso 1.00 calc . . .
H43 H 0.9977 0.9662 0.1801 0.0443 Uiso 1.00 calc . . .
H44 H 0.8655 0.9706 0.1775 0.0443 Uiso 1.00 calc . . .
H45 H 0.5977 0.6448 0.2687 0.0369 Uiso 1.00 calc . . .
H46 H 0.4594 0.6953 0.3174 0.0500 Uiso 1.00 calc . . .
H47 H 0.4197 0.8486 0.2939 0.0569 Uiso 1.00 calc . . .
H48 H 0.5162 0.9527 0.2204 0.0605 Uiso 1.00 calc . . .
H49 H 0.6582 0.9058 0.1721 0.0475 Uiso 1.00 calc . . .
H50 H 0.1667 0.4743 0.3155 0.0250 Uiso 1.00 calc . . .
H51 H 0.1653 0.6552 0.3153 0.0293 Uiso 1.00 calc . . .
H52 H 0.1594 0.7295 0.2281 0.0337 Uiso 1.00 calc . . .
H53 H 0.1692 0.6298 0.1421 0.0297 Uiso 1.00 calc . . .
H54 H 0.1713 0.4495 0.1423 0.0241 Uiso 1.00 calc . . .
H55 H 0.2214 0.1778 0.2924 0.0252 Uiso 1.00 calc . . .
H56 H 0.0963 0.0510 0.3529 0.0337 Uiso 1.00 calc . . .
H57 H -0.1017 0.0472 0.3708 0.0396 Uiso 1.00 calc . . .
H58 H -0.1728 0.1692 0.3272 0.0380 Uiso 1.00 calc . . .
H59 H -0.0482 0.2960 0.2675 0.0292 Uiso 1.00 calc . . .
H60 H 0.2558 0.1921 0.1640 0.0262 Uiso 1.00 calc . . .
H61 H 0.1505 0.0560 0.0797 0.0339 Uiso 1.00 calc . . .
H62 H -0.0493 0.0321 0.0350 0.0374 Uiso 1.00 calc . . .
H63 H -0.1486 0.1390 0.0745 0.0336 Uiso 1.00 calc . . .
H64 H -0.0490 0.2678 0.1604 0.0262 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
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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)
;
B B 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;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 99.27(7) . . . yes
O1 Fe1 N1 78.63(7) . . . yes
O1 Fe1 N2 127.97(8) . . . yes
O1 Fe1 N4 103.58(8) . . . yes
O2 Fe1 N1 173.82(8) . . . yes
O2 Fe1 N2 101.43(8) . . . yes
O2 Fe1 N4 111.03(8) . . . yes
N1 Fe1 N2 75.76(8) . . . yes
N1 Fe1 N4 75.15(8) . . . yes
N2 Fe1 N4 112.29(8) . . . yes
O1 Fe2 O3 94.63(7) . . . yes
O1 Fe2 N6 78.44(7) . . . yes
O1 Fe2 N7 142.39(8) . . . yes
O1 Fe2 N9 95.34(8) . . . yes
O3 Fe2 N6 153.62(8) . . . yes
O3 Fe2 N7 96.60(8) . . . yes
O3 Fe2 N9 129.04(8) . . . yes
N6 Fe2 N7 75.66(8) . . . yes
N6 Fe2 N9 77.23(8) . . . yes
N7 Fe2 N9 104.87(8) . . . yes
Fe1 O1 Fe2 126.10(8) . . . yes
Fe1 O1 C1 120.1(2) . . . yes
Fe2 O1 C1 111.6(1) . . . yes
Fe1 O2 C48 131.5(2) . . . yes
Fe2 O3 C48 140.4(2) . . . yes
Fe1 N1 C2 105.5(1) . . . yes
Fe1 N1 C4 105.7(1) . . . yes
Fe1 N1 C15 106.3(1) . . . yes
C2 N1 C4 114.1(2) . . . yes
C2 N1 C15 112.4(2) . . . yes
C4 N1 C15 112.1(2) . . . yes
Fe1 N2 C5 112.5(2) . . . yes
Fe1 N2 C7 141.1(2) . . . yes
C5 N2 C7 106.3(2) . . . yes
C6 N3 C7 107.7(2) . . . yes
C6 N3 C8 124.2(2) . . . yes
C7 N3 C8 127.7(2) . . . yes
Fe1 N4 C16 115.1(2) . . . yes
Fe1 N4 C18 138.1(2) . . . yes
C16 N4 C18 106.6(2) . . . yes
C17 N5 C18 107.8(2) . . . yes
C17 N5 C19 124.4(2) . . . yes
C18 N5 C19 127.6(2) . . . yes
Fe2 N6 C3 106.3(1) . . . yes
Fe2 N6 C26 104.9(1) . . . yes
Fe2 N6 C37 105.9(2) . . . yes
C3 N6 C26 113.8(2) . . . yes
C3 N6 C37 113.9(2) . . . yes
C26 N6 C37 111.1(2) . . . yes
Fe2 N7 C27 114.1(2) . . . yes
Fe2 N7 C29 138.4(2) . . . yes
C27 N7 C29 107.1(2) . . . yes
C28 N8 C29 108.2(2) . . . yes
C28 N8 C30 123.0(2) . . . yes
C29 N8 C30 128.4(3) . . . yes
Fe2 N9 C38 115.0(2) . . . yes
Fe2 N9 C40 136.7(2) . . . yes
C38 N9 C40 106.7(2) . . . yes
C39 N10 C40 107.8(2) . . . yes
C39 N10 C41 125.4(2) . . . yes
C40 N10 C41 126.5(2) . . . yes
O1 C1 C2 111.0(2) . . . yes
O1 C1 C3 108.8(2) . . . yes
C2 C1 C3 111.6(2) . . . yes
N1 C2 C1 110.1(2) . . . yes
N6 C3 C1 111.0(2) . . . yes
N1 C4 C5 107.6(2) . . . yes
N2 C5 C4 119.4(2) . . . yes
N2 C5 C6 109.4(2) . . . yes
C4 C5 C6 131.2(2) . . . yes
N3 C6 C5 106.5(2) . . . yes
N2 C7 N3 110.0(2) . . . yes
N2 C7 C9 125.5(2) . . . yes
N3 C7 C9 124.5(2) . . . yes
C7 C9 C10 119.2(2) . . . yes
C7 C9 C14 121.1(3) . . . yes
C10 C9 C14 119.7(2) . . . yes
C9 C10 C11 119.7(3) . . . yes
C10 C11 C12 120.0(3) . . . yes
C11 C12 C13 120.3(3) . . . yes
C12 C13 C14 120.6(3) . . . yes
C9 C14 C13 119.7(3) . . . yes
N1 C15 C16 107.5(2) . . . yes
N4 C16 C15 117.7(2) . . . yes
N4 C16 C17 109.4(2) . . . yes
C15 C16 C17 132.7(2) . . . yes
N5 C17 C16 106.0(2) . . . yes
N4 C18 N5 110.2(2) . . . yes
N4 C18 C20 125.0(2) . . . yes
N5 C18 C20 124.0(2) . . . yes
C18 C20 C21 117.4(3) . . . yes
C18 C20 C25 122.2(3) . . . yes
C21 C20 C25 120.4(3) . . . yes
C20 C21 C22 119.7(3) . . . yes
C21 C22 C23 120.2(3) . . . yes
C22 C23 C24 120.4(3) . . . yes
C23 C24 C25 119.8(3) . . . yes
C20 C25 C24 119.3(3) . . . yes
N6 C26 C27 108.2(2) . . . yes
N7 C27 C26 119.2(2) . . . yes
N7 C27 C28 109.1(2) . . . yes
C26 C27 C28 131.7(2) . . . yes
N8 C28 C27 106.4(2) . . . yes
N7 C29 N8 109.2(2) . . . yes
N7 C29 C31 124.4(2) . . . yes
N8 C29 C31 126.2(2) . . . yes
C29 C31 C32 122.4(3) . . . yes
C29 C31 C36 119.2(2) . . . yes
C32 C31 C36 118.4(3) . . . yes
C31 C32 C33 120.4(3) . . . yes
C32 C33 C34 120.4(3) . . . yes
C33 C34 C35 120.1(3) . . . yes
C34 C35 C36 119.6(3) . . . yes
C31 C36 C35 121.0(2) . . . yes
N6 C37 C38 109.4(2) . . . yes
N9 C38 C37 118.3(2) . . . yes
N9 C38 C39 108.8(2) . . . yes
C37 C38 C39 132.8(2) . . . yes
N10 C39 C38 106.7(2) . . . yes
N9 C40 N10 110.0(2) . . . yes
N9 C40 C42 125.2(2) . . . yes
N10 C40 C42 124.7(2) . . . yes
C40 C42 C43 118.7(2) . . . yes
C40 C42 C47 122.0(3) . . . yes
C43 C42 C47 119.3(3) . . . yes
C42 C43 C44 120.4(3) . . . yes
C43 C44 C45 120.2(3) . . . yes
C44 C45 C46 120.2(3) . . . yes
C45 C46 C47 120.2(3) . . . yes
C42 C47 C46 119.6(3) . . . yes
O2 C48 O3 125.6(2) . . . yes
O2 C48 C49 118.5(2) . . . yes
O3 C48 C49 115.6(2) . . . yes
C48 C49 C50 100.7(2) . . . yes
C48 C49 C56 113.9(2) . . . yes
C48 C49 C62 112.7(2) . . . yes
C50 C49 C56 113.3(2) . . . yes
C50 C49 C62 112.1(2) . . . yes
C56 C49 C62 104.4(2) . . . yes
C49 C50 C51 120.7(2) . . . yes
C49 C50 C55 120.4(2) . . . yes
C51 C50 C55 118.5(2) . . . yes
C50 C51 C52 120.8(2) . . . yes
C51 C52 C53 119.7(2) . . . yes
C52 C53 C54 120.3(2) . . . yes
C53 C54 C55 119.8(3) . . . yes
C50 C55 C54 120.8(2) . . . yes
C49 C56 C57 121.1(2) . . . yes
C49 C56 C61 120.4(2) . . . yes
C57 C56 C61 117.9(2) . . . yes
C56 C57 C58 120.9(2) . . . yes
C57 C58 C59 120.0(3) . . . yes
C58 C59 C60 119.3(3) . . . yes
C59 C60 C61 120.7(3) . . . yes
C56 C61 C60 121.2(3) . . . yes
C49 C62 C63 122.4(2) . . . yes
C49 C62 C67 119.4(2) . . . yes
C63 C62 C67 117.9(2) . . . yes
C62 C63 C64 121.0(2) . . . yes
C63 C64 C65 119.6(3) . . . yes
C64 C65 C66 120.6(2) . . . yes
C65 C66 C67 119.7(3) . . . yes
C62 C67 C66 121.2(2) . . . yes
F1 B1 F2 107.7(4) . . . yes
F1 B1 F3 109.3(3) . . . yes
F1 B1 F4 112.0(3) . . . yes
F2 B1 F3 106.8(3) . . . yes
F2 B1 F4 107.7(3) . . . yes
F3 B1 F4 113.2(4) . . . yes
F5 B2 F6 108.7(3) . . . yes
F5 B2 F7 110.6(3) . . . yes
F5 B2 F8 110.9(3) . . . yes
F6 B2 F7 108.5(3) . . . yes
F6 B2 F8 107.8(3) . . . yes
F7 B2 F8 110.3(3) . . . 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 1.985(2) . . yes
Fe1 O2 2.049(2) . . yes
Fe1 N1 2.273(2) . . yes
Fe1 N2 2.143(2) . . yes
Fe1 N4 2.110(2) . . yes
Fe2 O1 2.012(2) . . yes
Fe2 O3 2.005(2) . . yes
Fe2 N6 2.304(2) . . yes
Fe2 N7 2.092(2) . . yes
Fe2 N9 2.114(2) . . yes
O1 C1 1.421(3) . . yes
O2 C48 1.252(3) . . yes
O3 C48 1.260(3) . . yes
N1 C2 1.475(3) . . yes
N1 C4 1.470(4) . . yes
N1 C15 1.471(3) . . yes
N2 C5 1.391(3) . . yes
N2 C7 1.333(3) . . yes
N3 C6 1.381(4) . . yes
N3 C7 1.362(3) . . yes
N3 C8 1.462(4) . . yes
N4 C16 1.385(3) . . yes
N4 C18 1.322(4) . . yes
N5 C17 1.381(4) . . yes
N5 C18 1.362(3) . . yes
N5 C19 1.470(4) . . yes
N6 C3 1.481(3) . . yes
N6 C26 1.480(3) . . yes
N6 C37 1.479(3) . . yes
N7 C27 1.386(3) . . yes
N7 C29 1.340(3) . . yes
N8 C28 1.385(4) . . yes
N8 C29 1.360(3) . . yes
N8 C30 1.452(4) . . yes
N9 C38 1.389(3) . . yes
N9 C40 1.328(3) . . yes
N10 C39 1.377(4) . . yes
N10 C40 1.360(3) . . yes
N10 C41 1.469(4) . . yes
C1 C2 1.530(4) . . yes
C1 C3 1.510(4) . . yes
C4 C5 1.495(4) . . yes
C5 C6 1.355(4) . . yes
C7 C9 1.468(4) . . yes
C9 C10 1.392(4) . . yes
C9 C14 1.401(4) . . yes
C10 C11 1.393(4) . . yes
C11 C12 1.389(5) . . yes
C12 C13 1.371(5) . . yes
C13 C14 1.384(4) . . yes
C15 C16 1.494(4) . . yes
C16 C17 1.361(4) . . yes
C18 C20 1.471(4) . . yes
C20 C21 1.401(4) . . yes
C20 C25 1.391(4) . . yes
C21 C22 1.382(4) . . yes
C22 C23 1.380(5) . . yes
C23 C24 1.397(5) . . yes
C24 C25 1.396(4) . . yes
C26 C27 1.496(4) . . yes
C27 C28 1.356(4) . . yes
C29 C31 1.462(4) . . yes
C31 C32 1.400(4) . . yes
C31 C36 1.392(4) . . yes
C32 C33 1.390(4) . . yes
C33 C34 1.369(5) . . yes
C34 C35 1.398(4) . . yes
C35 C36 1.383(4) . . yes
C37 C38 1.494(4) . . yes
C38 C39 1.359(4) . . yes
C40 C42 1.475(4) . . yes
C42 C43 1.387(4) . . yes
C42 C47 1.396(4) . . yes
C43 C44 1.383(4) . . yes
C44 C45 1.365(5) . . yes
C45 C46 1.385(6) . . yes
C46 C47 1.385(5) . . yes
C48 C49 1.558(3) . . yes
C49 C50 1.539(3) . . yes
C49 C56 1.543(3) . . yes
C49 C62 1.542(3) . . yes
C50 C51 1.392(3) . . yes
C50 C55 1.397(3) . . yes
C51 C52 1.390(4) . . yes
C52 C53 1.384(4) . . yes
C53 C54 1.383(4) . . yes
C54 C55 1.387(4) . . yes
C56 C57 1.396(4) . . yes
C56 C61 1.395(3) . . yes
C57 C58 1.397(4) . . yes
C58 C59 1.394(4) . . yes
C59 C60 1.379(4) . . yes
C60 C61 1.387(4) . . yes
C62 C63 1.389(4) . . yes
C62 C67 1.405(3) . . yes
C63 C64 1.406(4) . . yes
C64 C65 1.375(4) . . yes
C65 C66 1.385(4) . . yes
C66 C67 1.388(4) . . yes
F1 B1 1.366(4) . . yes
F2 B1 1.398(5) . . yes
F3 B1 1.349(5) . . yes
F4 B1 1.381(4) . . yes
F5 B2 1.384(4) . . yes
F6 B2 1.391(4) . . yes
F7 B2 1.380(5) . . yes
F8 B2 1.356(4) . . 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
F1 C19 3.263(4) . 2_666 ?
F1 C17 3.444(4) . 2_666 ?
F1 C19 3.505(4) . 1_565 ?
F1 C14 3.523(4) . . ?
F2 C24 3.256(4) . 1_565 ?
F2 C4 3.293(4) . 1_455 ?
F2 C25 3.294(4) . 1_565 ?
F2 C52 3.548(4) . . ?
F3 C8 3.344(4) . 2_676 ?
F3 C25 3.562(5) . 1_565 ?
F4 C17 3.174(3) . 2_666 ?
F4 C4 3.476(3) . 1_455 ?
F4 C13 3.589(4) . . ?
F5 C28 3.526(4) . 2_665 ?
F6 C28 3.236(4) . 2_665 ?
F6 C34 3.301(4) . . ?
F6 C66 3.322(4) . 2_565 ?
F6 C35 3.401(4) . . ?
F7 C28 3.279(4) . 1_565 ?
F7 C64 3.422(4) . 1_565 ?
F7 N8 3.424(3) . 1_565 ?
F7 C66 3.469(4) . 2_565 ?
F7 C30 3.577(4) . 1_565 ?
F7 C65 3.583(4) . 2_565 ?
F8 C39 3.277(4) . 1_455 ?
F8 C23 3.341(4) . 1_565 ?
N5 C8 3.371(4) . 2_666 ?
N8 C35 3.562(4) . 2_665 ?
N8 C36 3.593(4) . 2_665 ?
N10 C30 3.483(4) . 2_665 ?
C2 C52 3.597(4) . 1_655 ?
C8 C18 3.523(4) . 2_666 ?
C8 C17 3.565(4) . 2_666 ?
C12 C15 3.434(4) . 2_666 ?
C13 C15 3.517(4) . 2_666 ?
C14 C17 3.596(4) . 2_666 ?
C24 C53 3.588(4) . 1_545 ?
C28 C35 3.447(4) . 2_665 ?
C30 C40 3.529(4) . 2_665 ?
C33 C37 3.479(4) . 2_665 ?
C34 C37 3.540(4) . 2_665 ?
C41 C64 3.527(4) . 1_665 ?
C41 C65 3.589(4) . 1_665 ?
