#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179118 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/80/4308089.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_4308089
loop_
_publ_author_name
'Jason England'
'George J. P. Britovsek'
'Nitin Rabadia'
'Andrew J. P. White'
_publ_section_title
;
Ligand Topology Variations and the Importance of Ligand Field Strength in
Non-Heme Iron Catalyzed Oxidations of Alkanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3752
_journal_page_last               3767
_journal_paper_doi               10.1021/ic070062r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C25 H24 F6 Fe N4 O6 S2'
_chemical_formula_weight         710.45
_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                73.806(3)
_cell_angle_beta                 78.501(3)
_cell_angle_gamma                80.900(3)
_cell_formula_units_Z            4
_cell_length_a                   9.6140(4)
_cell_length_b                   16.8170(7)
_cell_length_c                   19.3532(7)
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      32.7155
_cell_measurement_theta_min      3.8511
_cell_volume                     2927.0(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      203(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31854
_diffrn_reflns_theta_full        32.79
_diffrn_reflns_theta_max         32.79
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.95269
_exptl_absorpt_correction_T_min  0.87200
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         19254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0721P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                12206
_reflns_number_total             19254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070062rsi20070114_101214_3.cif
_cod_data_source_block           Complex_18
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308089
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
Fe Fe 0.50323(3) 0.788777(15) 0.268931(13) 0.02412(6) Uani 1 1 d . . .
N1 N 0.66839(16) 0.74530(9) 0.33357(8) 0.0263(3) Uani 1 1 d . . .
C2 C 0.7981(2) 0.76980(13) 0.31817(11) 0.0334(4) Uani 1 1 d . . .
H2A H 0.8243 0.8075 0.2730 0.040 Uiso 1 1 calc R . .
C3 C 0.8984(2) 0.74215(14) 0.36602(13) 0.0394(5) Uani 1 1 d . . .
H3A H 0.9887 0.7617 0.3530 0.047 Uiso 1 1 calc R . .
C4 C 0.8635(2) 0.68703(13) 0.43104(12) 0.0378(5) Uani 1 1 d . . .
H4A H 0.9301 0.6675 0.4632 0.045 Uiso 1 1 calc R . .
C5 C 0.7260(2) 0.65887(11) 0.45043(11) 0.0307(4) Uani 1 1 d . . .
C6 C 0.63020(19) 0.69060(10) 0.39959(9) 0.0248(3) Uani 1 1 d . . .
C7 C 0.48934(19) 0.66670(10) 0.41762(9) 0.0241(3) Uani 1 1 d . . .
C8 C 0.4492(2) 0.61296(11) 0.48368(10) 0.0319(4) Uani 1 1 d . . .
H8A H 0.3565 0.5965 0.4957 0.038 Uiso 1 1 calc R . .
C9 C 0.5450(3) 0.58181(12) 0.53418(11) 0.0380(5) Uani 1 1 d . . .
H9A H 0.5151 0.5455 0.5796 0.046 Uiso 1 1 calc R . .
C10 C 0.6799(3) 0.60383(12) 0.51763(11) 0.0381(5) Uani 1 1 d . . .
H10A H 0.7430 0.5821 0.5514 0.046 Uiso 1 1 calc R . .
N11 N 0.38981(15) 0.70501(9) 0.36637(8) 0.0236(3) Uani 1 1 d . . .
C12 C 0.3271(2) 0.64119(12) 0.34517(11) 0.0301(4) Uani 1 1 d . . .
H12A H 0.2500 0.6694 0.3177 0.036 Uiso 1 1 calc R . .
H12B H 0.2844 0.6028 0.3897 0.036 Uiso 1 1 calc R . .
C13 C 0.4316(2) 0.59094(12) 0.29973(11) 0.0323(4) Uani 1 1 d . . .
H13A H 0.3942 0.5379 0.3062 0.039 Uiso 1 1 calc R . .
H13B H 0.5218 0.5781 0.3189 0.039 Uiso 1 1 calc R . .
C14 C 0.4631(2) 0.63234(12) 0.21803(11) 0.0340(4) Uani 1 1 d . . .
H14A H 0.5033 0.5894 0.1920 0.041 Uiso 1 1 calc R . .
H14B H 0.3733 0.6585 0.2009 0.041 Uiso 1 1 calc R . .
N15 N 0.56466(17) 0.69664(9) 0.19974(8) 0.0281(3) Uani 1 1 d . . .
C16 C 0.5716(2) 0.74672(13) 0.12478(10) 0.0326(4) Uani 1 1 d . . .
C17 C 0.5521(3) 0.71825(16) 0.06790(12) 0.0445(5) Uani 1 1 d . . .
H17A H 0.5278 0.6639 0.0768 0.053 Uiso 1 1 calc R . .
C18 C 0.5685(3) 0.77021(18) -0.00443(13) 0.0536(6) Uani 1 1 d . . .
H18A H 0.5529 0.7500 -0.0426 0.064 Uiso 1 1 calc R . .
C19 C 0.6062(3) 0.84821(17) -0.01954(12) 0.0506(6) Uani 1 1 d . . .
H19A H 0.6187 0.8811 -0.0679 0.061 Uiso 1 1 calc R . .
C20 C 0.6268(2) 0.88015(15) 0.03754(11) 0.0416(5) Uani 1 1 d . . .
C21 C 0.6057(2) 0.82982(13) 0.11065(10) 0.0327(4) Uani 1 1 d . . .
N22 N 0.61644(18) 0.85899(10) 0.16828(9) 0.0326(4) Uani 1 1 d . . .
C23 C 0.6530(3) 0.93472(13) 0.15540(13) 0.0418(5) Uani 1 1 d . . .
H23A H 0.6606 0.9544 0.1953 0.050 Uiso 1 1 calc R . .
C24 C 0.6812(3) 0.98763(15) 0.08448(14) 0.0526(6) Uani 1 1 d . . .
H24A H 0.7096 1.0407 0.0773 0.063 Uiso 1 1 calc R . .
C25 C 0.6663(3) 0.96032(16) 0.02692(13) 0.0513(6) Uani 1 1 d . . .
H25A H 0.6826 0.9953 -0.0205 0.062 Uiso 1 1 calc R . .
C26 C 0.2701(2) 0.75548(12) 0.40248(10) 0.0293(4) Uani 1 1 d . . .
H26A H 0.2196 0.7192 0.4451 0.044 Uiso 1 1 calc R . .
H26B H 0.2048 0.7828 0.3686 0.044 Uiso 1 1 calc R . .
H26C H 0.3082 0.7971 0.4172 0.044 Uiso 1 1 calc R . .
C27 C 0.7109(2) 0.65426(13) 0.20936(11) 0.0345(4) Uani 1 1 d . . .
H27A H 0.7377 0.6145 0.1798 0.052 Uiso 1 1 calc R . .
H27B H 0.7114 0.6254 0.2603 0.052 Uiso 1 1 calc R . .
H27C H 0.7785 0.6954 0.1942 0.052 Uiso 1 1 calc R . .
S30 S 0.21009(6) 0.89421(3) 0.20068(3) 0.03586(12) Uani 1 1 d . . .
O31 O 0.30712(15) 0.82050(8) 0.22554(8) 0.0336(3) Uani 1 1 d . . .
O32 O 0.0933(2) 0.90943(12) 0.25596(10) 0.0634(5) Uani 1 1 d . . .
O33 O 0.2790(2) 0.96446(10) 0.15542(9) 0.0577(5) Uani 1 1 d . . .
C30 C 0.1282(3) 0.8604(2) 0.13807(15) 0.0609(7) Uani 1 1 d . . .
F31 F 0.0307(3) 0.91849(18) 0.11006(14) 0.1234(9) Uani 1 1 d . . .
F32 F 0.2226(2) 0.84433(13) 0.08259(9) 0.0763(5) Uani 1 1 d . . .
F33 F 0.0655(2) 0.79211(15) 0.17116(11) 0.0961(7) Uani 1 1 d . . .
S40 S 0.51925(5) 0.92407(3) 0.36244(3) 0.03150(11) Uani 1 1 d . . .
O41 O 0.45353(15) 0.89848(8) 0.31095(8) 0.0333(3) Uani 1 1 d . . .
O42 O 0.48826(19) 0.87619(9) 0.43663(8) 0.0448(4) Uani 1 1 d . . .
O43 O 0.66403(16) 0.94155(10) 0.33627(10) 0.0481(4) Uani 1 1 d . . .
C40 C 0.4221(2) 1.02600(13) 0.36297(14) 0.0430(5) Uani 1 1 d . . .
F41 F 0.46321(18) 1.05461(10) 0.41261(11) 0.0731(5) Uani 1 1 d . . .
F42 F 0.44640(19) 1.08001(9) 0.29902(10) 0.0710(5) Uani 1 1 d . . .
F43 F 0.28232(14) 1.02208(9) 0.38051(9) 0.0537(4) Uani 1 1 d . . .
Fe' Fe 0.94874(3) 0.289942(16) 0.265523(14) 0.02530(7) Uani 1 1 d . . .
N1' N 1.10777(16) 0.25472(9) 0.33346(8) 0.0264(3) Uani 1 1 d . . .
C2' C 1.2341(2) 0.28309(12) 0.31902(11) 0.0323(4) Uani 1 1 d . . .
H2'A H 1.2611 0.3187 0.2728 0.039 Uiso 1 1 calc R . .
C3' C 1.3293(2) 0.26304(13) 0.36874(13) 0.0380(5) Uani 1 1 d . . .
H3'A H 1.4171 0.2856 0.3562 0.046 Uiso 1 1 calc R . .
C4' C 1.2937(2) 0.21039(13) 0.43571(12) 0.0355(4) Uani 1 1 d . . .
H4'A H 1.3567 0.1963 0.4697 0.043 Uiso 1 1 calc R . .
C5' C 1.1610(2) 0.17712(11) 0.45351(10) 0.0299(4) Uani 1 1 d . . .
C6' C 1.06806(19) 0.20251(10) 0.40096(9) 0.0245(3) Uani 1 1 d . . .
C7' C 0.93199(19) 0.17353(11) 0.41778(10) 0.0252(3) Uani 1 1 d . . .
C8' C 0.8934(2) 0.11959(12) 0.48402(11) 0.0329(4) Uani 1 1 d . . .
H8'A H 0.8036 0.0994 0.4951 0.040 Uiso 1 1 calc R . .
C9' C 0.9866(2) 0.09386(13) 0.53585(11) 0.0390(5) Uani 1 1 d . . .
H9'A H 0.9580 0.0567 0.5810 0.047 Uiso 1 1 calc R . .
C10' C 1.1166(2) 0.12180(13) 0.52154(11) 0.0375(5) Uani 1 1 d . . .
H10B H 1.1773 0.1044 0.5568 0.045 Uiso 1 1 calc R . .
N11' N 0.83431(16) 0.20778(9) 0.36473(8) 0.0267(3) Uani 1 1 d . . .
C12' C 0.7757(2) 0.14019(13) 0.34624(12) 0.0383(5) Uani 1 1 d . . .
H12C H 0.7012 0.1658 0.3164 0.046 Uiso 1 1 calc R . .
H12D H 0.7306 0.1041 0.3915 0.046 Uiso 1 1 calc R . .
C13' C 0.8853(3) 0.08673(13) 0.30569(13) 0.0447(5) Uani 1 1 d . . .
H13C H 0.8498 0.0327 0.3142 0.054 Uiso 1 1 calc R . .
H13D H 0.9734 0.0765 0.3265 0.054 Uiso 1 1 calc R . .
C14' C 0.9213(3) 0.12339(14) 0.22372(13) 0.0449(5) Uani 1 1 d . . .
H14C H 0.9665 0.0786 0.2007 0.054 Uiso 1 1 calc R . .
H14D H 0.8325 0.1463 0.2044 0.054 Uiso 1 1 calc R . .
N15' N 1.01760(19) 0.18978(10) 0.20330(9) 0.0337(4) Uani 1 1 d . . .
C16' C 1.0276(2) 0.23538(15) 0.12694(11) 0.0398(5) Uani 1 1 d . . .
C17' C 1.0100(3) 0.20143(19) 0.07226(14) 0.0572(7) Uani 1 1 d . . .
H17B H 0.9839 0.1471 0.0838 0.069 Uiso 1 1 calc R . .
C18' C 1.0318(4) 0.2494(3) -0.00164(15) 0.0740(10) Uani 1 1 d . . .
H18B H 1.0161 0.2269 -0.0384 0.089 Uiso 1 1 calc R . .
C19' C 1.0744(3) 0.3262(2) -0.02007(14) 0.0694(9) Uani 1 1 d . . .
H19B H 1.0904 0.3559 -0.0694 0.083 Uiso 1 1 calc R . .
C20' C 1.0952(3) 0.36216(18) 0.03411(12) 0.0538(7) Uani 1 1 d . . .
C21' C 1.0654(2) 0.31738(15) 0.10843(11) 0.0395(5) Uani 1 1 d . . .
N22' N 1.07135(19) 0.35226(11) 0.16372(9) 0.0368(4) Uani 1 1 d . . .
C23' C 1.1147(3) 0.42722(15) 0.14647(13) 0.0461(5) Uani 1 1 d . . .
H23B H 1.1181 0.4514 0.1843 0.055 Uiso 1 1 calc R . .
C24' C 1.1560(3) 0.47252(18) 0.07381(16) 0.0631(8) Uani 1 1 d . . .
H24B H 1.1910 0.5244 0.0638 0.076 Uiso 1 1 calc R . .
C25' C 1.1446(3) 0.44027(19) 0.01852(15) 0.0638(8) Uani 1 1 d . . .
H25B H 1.1698 0.4703 -0.0302 0.077 Uiso 1 1 calc R . .
C26' C 0.7109(2) 0.25833(13) 0.39799(11) 0.0348(4) Uani 1 1 d . . .
H26D H 0.6605 0.2228 0.4411 0.052 Uiso 1 1 calc R . .
H26E H 0.6467 0.2829 0.3630 0.052 Uiso 1 1 calc R . .
H26F H 0.7455 0.3022 0.4115 0.052 Uiso 1 1 calc R . .
C27' C 1.1658(2) 0.15202(14) 0.21587(13) 0.0422(5) Uani 1 1 d . . .
H27D H 1.1973 0.1091 0.1898 0.063 Uiso 1 1 calc R . .
H27E H 1.1655 0.1277 0.2676 0.063 Uiso 1 1 calc R . .
H27F H 1.2303 0.1949 0.1983 0.063 Uiso 1 1 calc R . .
S30' S 0.66093(6) 0.39065(3) 0.19272(3) 0.03661(12) Uani 1 1 d . . .
O31' O 0.75870(16) 0.31814(9) 0.21955(8) 0.0361(3) Uani 1 1 d . . .
O32' O 0.5397(2) 0.40476(12) 0.24555(10) 0.0623(5) Uani 1 1 d . . .
O33' O 0.7287(2) 0.46195(11) 0.14979(10) 0.0646(5) Uani 1 1 d . . .
C30' C 0.5893(4) 0.3558(3) 0.12783(19) 0.0747(9) Uani 1 1 d . . .
F31' F 0.4955(3) 0.4120(2) 0.09607(15) 0.1448(11) Uani 1 1 d . . .
F32' F 0.6899(3) 0.33878(17) 0.07486(11) 0.1064(8) Uani 1 1 d . . .
F33' F 0.5257(3) 0.28780(19) 0.15989(15) 0.1251(10) Uani 1 1 d . . .
S40' S 0.89023(5) 0.44316(3) 0.35924(3) 0.03205(11) Uani 1 1 d . . .
O41' O 0.90153(16) 0.40738(8) 0.29758(8) 0.0344(3) Uani 1 1 d . . .
O42' O 0.9321(2) 0.38505(9) 0.42373(9) 0.0477(4) Uani 1 1 d . . .
O43' O 0.76316(16) 0.49854(9) 0.36973(9) 0.0430(4) Uani 1 1 d . . .
C40' C 1.0316(3) 0.51175(14) 0.32877(16) 0.0488(6) Uani 1 1 d . . .
F41' F 1.04616(18) 0.54389(10) 0.38219(11) 0.0750(5) Uani 1 1 d . . .
F42' F 1.00628(18) 0.57363(10) 0.27197(11) 0.0780(5) Uani 1 1 d . . .
F43' F 1.15743(15) 0.46996(9) 0.30991(10) 0.0618(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N1 Fe O31 167.38(6) . . ?
N1 Fe N22 101.77(6) . . ?
O31 Fe N22 90.78(6) . . ?
N1 Fe O41 89.45(6) . . ?
O31 Fe O41 89.08(5) . . ?
N22 Fe O41 90.86(6) . . ?
N1 Fe N11 79.27(6) . . ?
O31 Fe N11 88.40(5) . . ?
N22 Fe N11 173.56(6) . . ?
O41 Fe N11 95.52(5) . . ?
N1 Fe N15 97.24(6) . . ?
O31 Fe N15 86.87(6) . . ?
N22 Fe N15 76.38(6) . . ?
O41 Fe N15 166.54(6) . . ?
N11 Fe N15 97.19(5) . . ?
C2 N1 C6 118.25(17) . . ?
C2 N1 Fe 126.65(13) . . ?
C6 N1 Fe 114.95(12) . . ?
N1 C2 C3 123.30(19) . . ?
C4 C3 C2 119.3(2) . . ?
C3 C4 C5 119.75(19) . . ?
C10 C5 C6 119.21(19) . . ?
C10 C5 C4 123.29(19) . . ?
C6 C5 C4 117.46(18) . . ?
N1 C6 C5 121.88(17) . . ?
N1 C6 C7 118.50(16) . . ?
C5 C6 C7 119.61(16) . . ?
C8 C7 C6 119.14(18) . . ?
C8 C7 N11 122.37(17) . . ?
C6 C7 N11 118.36(15) . . ?
C7 C8 C9 120.9(2) . . ?
C10 C9 C8 120.58(19) . . ?
C9 C10 C5 120.52(19) . . ?
C7 N11 C12 111.86(14) . . ?
C7 N11 C26 108.50(14) . . ?
C12 N11 C26 107.86(14) . . ?
C7 N11 Fe 108.85(10) . . ?
C12 N11 Fe 110.77(11) . . ?
C26 N11 Fe 108.93(10) . . ?
N11 C12 C13 114.99(15) . . ?
C12 C13 C14 115.85(17) . . ?
N15 C14 C13 113.03(16) . . ?
C16 N15 C14 112.26(15) . . ?
C16 N15 C27 107.92(15) . . ?
C14 N15 C27 109.09(15) . . ?
C16 N15 Fe 105.25(11) . . ?
C14 N15 Fe 112.98(11) . . ?
C27 N15 Fe 109.16(12) . . ?
C17 C16 C21 119.09(19) . . ?
C17 C16 N15 124.37(19) . . ?
C21 C16 N15 116.51(16) . . ?
C16 C17 C18 120.6(2) . . ?
C19 C18 C17 121.4(2) . . ?
C18 C19 C20 119.9(2) . . ?
C25 C20 C19 123.8(2) . . ?
C25 C20 C21 116.9(2) . . ?
C19 C20 C21 119.3(2) . . ?
N22 C21 C20 121.87(19) . . ?
N22 C21 C16 118.47(16) . . ?
C20 C21 C16 119.65(19) . . ?
C23 N22 C21 118.77(18) . . ?
C23 N22 Fe 126.53(15) . . ?
C21 N22 Fe 111.42(12) . . ?
N22 C23 C24 123.1(2) . . ?
C25 C24 C23 118.7(2) . . ?
C24 C25 C20 120.6(2) . . ?
O33 S30 O32 117.15(12) . . ?
O33 S30 O31 114.49(11) . . ?
O32 S30 O31 113.63(10) . . ?
O33 S30 C30 103.81(13) . . ?
O32 S30 C30 104.22(13) . . ?
O31 S30 C30 100.88(12) . . ?
S30 O31 Fe 138.80(9) . . ?
F32 C30 F31 106.7(2) . . ?
F32 C30 F33 107.4(3) . . ?
F31 C30 F33 107.8(3) . . ?
F32 C30 S30 112.05(19) . . ?
F31 C30 S30 111.2(2) . . ?
F33 C30 S30 111.45(19) . . ?
O43 S40 O42 116.32(11) . . ?
O43 S40 O41 114.15(9) . . ?
O42 S40 O41 114.27(9) . . ?
O43 S40 C40 103.59(10) . . ?
O42 S40 C40 104.03(11) . . ?
O41 S40 C40 102.07(10) . . ?
S40 O41 Fe 130.65(9) . . ?
F42 C40 F43 107.8(2) . . ?
F42 C40 F41 108.59(19) . . ?
F43 C40 F41 108.0(2) . . ?
F42 C40 S40 111.97(17) . . ?
F43 C40 S40 111.57(15) . . ?
F41 C40 S40 108.84(16) . . ?
O31' Fe' N1' 167.41(6) . . ?
O31' Fe' N22' 91.63(6) . . ?
N1' Fe' N22' 100.64(6) . . ?
O31' Fe' O41' 89.31(5) . . ?
N1' Fe' O41' 87.98(6) . . ?
N22' Fe' O41' 89.69(6) . . ?
O31' Fe' N11' 89.32(6) . . ?
N1' Fe' N11' 78.98(6) . . ?
N22' Fe' N11' 171.12(6) . . ?
O41' Fe' N11' 99.15(6) . . ?
O31' Fe' N15' 87.87(6) . . ?
N1' Fe' N15' 97.79(6) . . ?
N22' Fe' N15' 75.74(7) . . ?
O41' Fe' N15' 165.06(6) . . ?
N11' Fe' N15' 95.48(6) . . ?
C2' N1' C6' 118.37(17) . . ?
C2' N1' Fe' 126.29(14) . . ?
C6' N1' Fe' 115.12(12) . . ?
N1' C2' C3' 123.57(19) . . ?
C4' C3' C2' 119.34(19) . . ?
C3' C4' C5' 119.40(19) . . ?
C10' C5' C4' 122.83(19) . . ?
C10' C5' C6' 119.22(19) . . ?
C4' C5' C6' 117.93(18) . . ?
N1' C6' C7' 118.95(16) . . ?
N1' C6' C5' 121.33(17) . . ?
C7' C6' C5' 119.72(16) . . ?
C8' C7' C6' 119.28(18) . . ?
C8' C7' N11' 122.82(17) . . ?
C6' C7' N11' 117.76(15) . . ?
C7' C8' C9' 120.82(19) . . ?
C10' C9' C8' 121.05(19) . . ?
C9' C10' C5' 119.9(2) . . ?
C7' N11' C26' 108.40(14) . . ?
C7' N11' C12' 111.61(15) . . ?
C26' N11' C12' 107.36(15) . . ?
C7' N11' Fe' 108.91(10) . . ?
C26' N11' Fe' 109.13(11) . . ?
C12' N11' Fe' 111.35(12) . . ?
N11' C12' C13' 114.74(17) . . ?
C12' C13' C14' 115.23(19) . . ?
N15' C14' C13' 113.66(17) . . ?
C16' N15' C14' 112.74(17) . . ?
C16' N15' C27' 107.25(17) . . ?
C14' N15' C27' 109.71(17) . . ?
C16' N15' Fe' 104.42(12) . . ?
C14' N15' Fe' 114.24(13) . . ?
C27' N15' Fe' 108.10(12) . . ?
C17' C16' C21' 119.2(2) . . ?
C17' C16' N15' 123.8(2) . . ?
C21' C16' N15' 116.85(18) . . ?
C16' C17' C18' 119.5(3) . . ?
C19' C18' C17' 121.6(3) . . ?
C18' C19' C20' 120.4(3) . . ?
C25' C20' C19' 123.2(3) . . ?
C25' C20' C21' 117.9(2) . . ?
C19' C20' C21' 118.8(3) . . ?
N22' C21' C16' 118.38(18) . . ?
N22' C21' C20' 121.4(2) . . ?
C16' C21' C20' 120.3(2) . . ?
C23' N22' C21' 118.43(19) . . ?
C23' N22' Fe' 127.47(16) . . ?
C21' N22' Fe' 111.51(14) . . ?
N22' C23' C24' 123.0(3) . . ?
C25' C24' C23' 119.1(3) . . ?
C24' C25' C20' 119.9(2) . . ?
O33' S30' O32' 116.56(12) . . ?
O33' S30' O31' 114.54(11) . . ?
O32' S30' O31' 113.76(10) . . ?
O33' S30' C30' 104.20(16) . . ?
O32' S30' C30' 104.28(15) . . ?
O31' S30' C30' 101.02(13) . . ?
S30' O31' Fe' 138.73(9) . . ?
F31' C30' F33' 107.5(3) . . ?
F31' C30' F32' 106.2(3) . . ?
F33' C30' F32' 107.5(3) . . ?
F31' C30' S30' 112.3(3) . . ?
F33' C30' S30' 111.1(2) . . ?
F32' C30' S30' 112.0(2) . . ?
O43' S40' O42' 116.52(11) . . ?
O43' S40' O41' 114.10(9) . . ?
O42' S40' O41' 114.38(9) . . ?
O43' S40' C40' 103.70(10) . . ?
O42' S40' C40' 103.21(12) . . ?
O41' S40' C40' 102.46(11) . . ?
S40' O41' Fe' 142.85(9) . . ?
F42' C40' F41' 108.3(2) . . ?
F42' C40' F43' 107.7(2) . . ?
F41' C40' F43' 106.9(2) . . ?
F42' C40' S40' 112.06(17) . . ?
F41' C40' S40' 110.57(19) . . ?
F43' C40' S40' 111.04(15) . . ?
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
Fe N1 2.1297(16) . ?
Fe O31 2.1466(14) . ?
Fe N22 2.1567(16) . ?
Fe O41 2.1671(13) . ?
Fe N11 2.2166(14) . ?
Fe N15 2.2572(15) . ?
N1 C2 1.326(2) . ?
N1 C6 1.370(2) . ?
C2 C3 1.406(3) . ?
C3 C4 1.354(3) . ?
C4 C5 1.419(3) . ?
C5 C10 1.405(3) . ?
C5 C6 1.419(3) . ?
C6 C7 1.422(2) . ?
C7 C8 1.367(2) . ?
C7 N11 1.463(2) . ?
C8 C9 1.414(3) . ?
C9 C10 1.357(3) . ?
N11 C12 1.494(2) . ?
N11 C26 1.495(2) . ?
C12 C13 1.513(3) . ?
C13 C14 1.529(3) . ?
C14 N15 1.493(2) . ?
N15 C16 1.455(2) . ?
N15 C27 1.494(2) . ?
C16 C17 1.371(3) . ?
C16 C21 1.425(3) . ?
C17 C18 1.422(3) . ?
C18 C19 1.353(4) . ?
C19 C20 1.414(3) . ?
C20 C25 1.407(3) . ?
C20 C21 1.425(3) . ?
C21 N22 1.365(3) . ?
N22 C23 1.318(3) . ?
C23 C24 1.413(3) . ?
C24 C25 1.357(4) . ?
S30 O33 1.4283(17) . ?
S30 O32 1.4333(18) . ?
S30 O31 1.4556(14) . ?
S30 C30 1.821(3) . ?
C30 F32 1.321(3) . ?
C30 F31 1.321(3) . ?
C30 F33 1.322(3) . ?
S40 O43 1.4302(16) . ?
S40 O42 1.4349(16) . ?
S40 O41 1.4676(14) . ?
S40 C40 1.819(2) . ?
C40 F42 1.318(3) . ?
C40 F43 1.326(3) . ?
C40 F41 1.334(3) . ?
Fe' O31' 2.1197(14) . ?
Fe' N1' 2.1208(16) . ?
Fe' N22' 2.1640(16) . ?
Fe' O41' 2.1861(14) . ?
Fe' N11' 2.2282(15) . ?
Fe' N15' 2.2773(16) . ?
N1' C2' 1.324(2) . ?
N1' C6' 1.375(2) . ?
C2' C3' 1.397(3) . ?
C3' C4' 1.364(3) . ?
C4' C5' 1.415(3) . ?
C5' C10' 1.414(3) . ?
C5' C6' 1.419(3) . ?
C6' C7' 1.414(3) . ?
C7' C8' 1.368(3) . ?
C7' N11' 1.467(2) . ?
C8' C9' 1.411(3) . ?
C9' C10' 1.355(3) . ?
N11' C26' 1.492(2) . ?
N11' C12' 1.499(2) . ?
C12' C13' 1.516(3) . ?
C13' C14' 1.523(3) . ?
C14' N15' 1.481(3) . ?
N15' C16' 1.455(3) . ?
N15' C27' 1.503(3) . ?
C16' C17' 1.383(3) . ?
C16' C21' 1.412(3) . ?
C17' C18' 1.425(4) . ?
C18' C19' 1.348(5) . ?
C19' C20' 1.407(4) . ?
C20' C25' 1.400(4) . ?
C20' C21' 1.421(3) . ?
C21' N22' 1.370(3) . ?
N22' C23' 1.323(3) . ?
C23' C24' 1.411(3) . ?
C24' C25' 1.357(4) . ?
S30' O33' 1.4240(18) . ?
S30' O32' 1.4258(18) . ?
S30' O31' 1.4557(15) . ?
S30' C30' 1.811(3) . ?
C30' F31' 1.309(4) . ?
C30' F33' 1.319(4) . ?
C30' F32' 1.323(4) . ?
S40' O43' 1.4310(16) . ?
S40' O42' 1.4388(16) . ?
S40' O41' 1.4581(15) . ?
S40' C40' 1.823(2) . ?
C40' F42' 1.319(3) . ?
C40' F41' 1.332(3) . ?
C40' F43' 1.337(3) . ?
