#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:53:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179216 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314378.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_4314378
loop_
_publ_author_name
'Jane Kuzelka'
'Sumitra Mukhopadhyay'
'Bernhard Spingler'
'Stephen J. Lippard'
_publ_section_title
;
 Modeling Features of the Non-Heme Diiron Cores in O2-Activating Enzymes
 through the Synthesis, Characterization, and Oxidation of
 1,8-Naphthyridine-Based Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6447
_journal_page_last               6457
_journal_paper_doi               10.1021/ic0345976
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C59.33 H52 F6 Fe2 N8 O9.33 S2'
_chemical_formula_weight         1316.24
_chemical_name_systematic
;

   ?

;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   29.007(3)
_cell_length_b                   29.007(3)
_cell_length_c                   37.806(5)
_cell_measurement_reflns_used    974
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.70
_cell_volume                     27548(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            67805
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.834051
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             12180
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         10788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1030P)²+76.8687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1898
_reflns_number_gt                8273
_reflns_number_total             10788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0345976si20030603_013738_2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        27549(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4314378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.73161(2) 0.81919(2) 0.071635(13) 0.03229(17) Uani 1 1 d . . .
Fe2 Fe 0.69402(2) 0.83185(2) 0.149905(13) 0.03194(17) Uani 1 1 d . . .
O1 O 0.68951(11) 0.86042(12) 0.06232(7) 0.0420(7) Uani 1 1 d . . .
O2 O 0.67103(11) 0.87474(11) 0.11731(7) 0.0398(6) Uani 1 1 d . . .
O3 O 0.75708(10) 0.84427(10) 0.11968(6) 0.0339(6) Uani 1 1 d . . .
N1 N 0.65232(12) 0.74152(12) 0.07947(8) 0.0360(7) Uani 1 1 d . . .
N2 N 0.66112(13) 0.74154(12) 0.13977(8) 0.0356(7) Uani 1 1 d . . .
N3 N 0.70774(13) 0.78521(14) 0.01730(8) 0.0406(8) Uani 1 1 d . . .
N4 N 0.76017(13) 0.76222(13) 0.07098(9) 0.0387(8) Uani 1 1 d . . .
N5 N 0.79119(14) 0.88048(13) 0.03405(9) 0.0398(8) Uani 1 1 d . . .
N6 N 0.69632(14) 0.79919(13) 0.20373(8) 0.0402(8) Uani 1 1 d . . .
N7 N 0.61146(14) 0.79735(13) 0.17236(9) 0.0407(8) Uani 1 1 d . . .
N8 N 0.74189(14) 0.90141(13) 0.18411(8) 0.0397(8) Uani 1 1 d . . .
C1 C 0.63050(17) 0.71555(18) 0.04957(12) 0.0461(10) Uani 1 1 d . . .
C2 C 0.5907(2) 0.6623(2) 0.04846(14) 0.0651(14) Uani 1 1 d . . .
H2A H 0.5746 0.6461 0.0266 0.078 Uiso 1 1 calc R . .
C3 C 0.5751(2) 0.6339(2) 0.07880(15) 0.0734(16) Uani 1 1 d . . .
H3A H 0.5488 0.5972 0.0783 0.088 Uiso 1 1 calc R . .
C4 C 0.59774(19) 0.65871(18) 0.11096(13) 0.0558(12) Uani 1 1 d . . .
C5 C 0.63634(16) 0.71401(15) 0.11011(11) 0.0380(9) Uani 1 1 d . . .
C6 C 0.5877(2) 0.6330(2) 0.14394(15) 0.0669(14) Uani 1 1 d . . .
H6A H 0.5615 0.5965 0.1459 0.080 Uiso 1 1 calc R . .
C7 C 0.6148(2) 0.65983(19) 0.17241(13) 0.0569(12) Uani 1 1 d . . .
H7A H 0.6090 0.6421 0.1945 0.068 Uiso 1 1 calc R . .
C8 C 0.65212(17) 0.71479(16) 0.16975(11) 0.0403(9) Uani 1 1 d . . .
C9 C 0.65043(18) 0.7470(2) 0.01608(11) 0.0515(11) Uani 1 1 d . . .
H9A H 0.6429 0.7223 -0.0040 0.062 Uiso 1 1 calc R . .
H9B H 0.6310 0.7665 0.0118 0.062 Uiso 1 1 calc R . .
C10 C 0.74050(18) 0.76014(18) 0.00918(11) 0.0471(10) Uani 1 1 d . . .
H10A H 0.7221 0.7325 -0.0092 0.057 Uiso 1 1 calc R . .
H10B H 0.7750 0.7875 -0.0008 0.057 Uiso 1 1 calc R . .
C11 C 0.75076(16) 0.73546(16) 0.04032(11) 0.0404(9) Uani 1 1 d . . .
C12 C 0.7533(2) 0.68935(19) 0.03762(14) 0.0568(12) Uani 1 1 d . . .
H12A H 0.7461 0.6709 0.0158 0.068 Uiso 1 1 calc R . .
C13 C 0.7665(2) 0.6707(2) 0.06677(17) 0.0693(15) Uani 1 1 d . . .
H13A H 0.7688 0.6393 0.0652 0.083 Uiso 1 1 calc R . .
C14 C 0.7762(2) 0.6972(2) 0.09798(14) 0.0585(12) Uani 1 1 d . . .
H14A H 0.7855 0.6846 0.1184 0.070 Uiso 1 1 calc R . .
C15 C 0.77240(17) 0.74278(18) 0.09935(12) 0.0472(10) Uani 1 1 d . . .
H15A H 0.7787 0.7610 0.1213 0.057 Uiso 1 1 calc R . .
C16 C 0.72081(19) 0.82936(19) -0.00759(11) 0.0493(11) Uani 1 1 d . . .
H16A H 0.6939 0.8407 -0.0055 0.059 Uiso 1 1 calc R . .
H16B H 0.7199 0.8170 -0.0321 0.059 Uiso 1 1 calc R . .
C17 C 0.77462(18) 0.87529(17) 0.00019(11) 0.0439(10) Uani 1 1 d . . .
C18 C 0.8054(2) 0.91053(19) -0.02600(12) 0.0538(12) Uani 1 1 d . . .
H18A H 0.7925 0.9058 -0.0496 0.065 Uiso 1 1 calc R . .
C19 C 0.8545(2) 0.95242(19) -0.01760(14) 0.0585(13) Uani 1 1 d . . .
H19A H 0.8762 0.9770 -0.0353 0.070 Uiso 1 1 calc R . .
C20 C 0.8717(2) 0.95820(18) 0.01651(14) 0.0556(12) Uani 1 1 d . . .
H20A H 0.9055 0.9871 0.0230 0.067 Uiso 1 1 calc R . .
C21 C 0.83935(17) 0.92160(16) 0.04159(12) 0.0435(10) Uani 1 1 d . . .
H21A H 0.8519 0.9258 0.0652 0.052 Uiso 1 1 calc R . .
C22 C 0.6857(2) 0.74384(18) 0.20056(11) 0.0494(11) Uani 1 1 d . . .
H22A H 0.6679 0.7242 0.2224 0.059 Uiso 1 1 calc R . .
H22B H 0.7201 0.7445 0.1986 0.059 Uiso 1 1 calc R . .
C23 C 0.65578(18) 0.80115(17) 0.22627(11) 0.0444(10) Uani 1 1 d . . .
H23A H 0.6697 0.8379 0.2350 0.053 Uiso 1 1 calc R . .
H23B H 0.6485 0.7777 0.2470 0.053 Uiso 1 1 calc R . .
C24 C 0.60535(18) 0.78403(17) 0.20664(11) 0.0431(10) Uani 1 1 d . . .
C25 C 0.5560(2) 0.7582(2) 0.22273(13) 0.0658(14) Uani 1 1 d . . .
H25A H 0.5528 0.7495 0.2472 0.079 Uiso 1 1 calc R . .
C26 C 0.5121(2) 0.7456(3) 0.20314(17) 0.089(2) Uani 1 1 d . . .
H26A H 0.4778 0.7285 0.2138 0.107 Uiso 1 1 calc R . .
C27 C 0.5175(2) 0.7579(3) 0.16764(16) 0.0827(19) Uani 1 1 d . . .
H27A H 0.4872 0.7488 0.1534 0.099 Uiso 1 1 calc R . .
C28 C 0.56765(19) 0.7835(2) 0.15324(13) 0.0560(12) Uani 1 1 d . . .
H28A H 0.5714 0.7916 0.1287 0.067 Uiso 1 1 calc R . .
C29 C 0.7493(2) 0.83520(19) 0.21846(12) 0.0516(11) Uani 1 1 d . . .
H29A H 0.7762 0.8292 0.2065 0.062 Uiso 1 1 calc R . .
H29B H 0.7497 0.8280 0.2440 0.062 Uiso 1 1 calc R . .
C30 C 0.76240(19) 0.89153(19) 0.21320(12) 0.0524(11) Uani 1 1 d . . .
C31 C 0.7947(3) 0.9313(2) 0.23618(16) 0.086(2) Uani 1 1 d . . .
H31A H 0.8094 0.9236 0.2562 0.103 Uiso 1 1 calc R . .
C32 C 0.8056(3) 0.9827(2) 0.22997(16) 0.095(2) Uani 1 1 d . . .
H32A H 0.8264 1.0106 0.2461 0.114 Uiso 1 1 calc R . .
C33 C 0.7856(2) 0.9926(2) 0.19988(14) 0.0698(16) Uani 1 1 d . . .
H33A H 0.7938 1.0278 0.1943 0.084 Uiso 1 1 calc R . .
C34 C 0.75396(19) 0.95172(17) 0.17804(11) 0.0487(11) Uani 1 1 d . . .
H34A H 0.7398 0.9591 0.1576 0.058 Uiso 1 1 calc R . .
C35 C 0.67401(16) 0.88162(17) 0.08426(10) 0.0392(9) Uani 1 1 d . . .
C36 C 0.65682(19) 0.9198(2) 0.06964(11) 0.0492(12) Uani 1 1 d . . .
C37 C 0.6067(2) 0.8974(3) 0.05260(12) 0.0635(15) Uani 1 1 d . . .
C38 C 0.5913(3) 0.9321(3) 0.03860(15) 0.081(2) Uani 1 1 d . . .
H38A H 0.5581 0.9181 0.0267 0.097 Uiso 1 1 calc R . .
C39 C 0.6232(3) 0.9860(4) 0.04173(14) 0.088(2) Uani 1 1 d . . .
H39A H 0.6119 1.0089 0.0319 0.106 Uiso 1 1 calc R . .
C40 C 0.6718(3) 1.0080(3) 0.05896(13) 0.0710(18) Uani 1 1 d . . .
H40A H 0.6930 1.0455 0.0613 0.085 Uiso 1 1 calc R . .
C41 C 0.6900(2) 0.9749(2) 0.07312(11) 0.0549(13) Uani 1 1 d . . .
C42 C 0.5687(2) 0.8389(3) 0.05066(14) 0.0729(17) Uani 1 1 d . . .
C43 C 0.5695(3) 0.8079(3) 0.0230(2) 0.097(2) Uani 1 1 d . . .
H43A H 0.5959 0.8241 0.0052 0.116 Uiso 1 1 calc R . .
C44 C 0.5326(3) 0.7532(4) 0.0206(2) 0.111(3) Uani 1 1 d . . .
H44A H 0.5348 0.7329 0.0016 0.133 Uiso 1 1 calc R . .
C45 C 0.4932(3) 0.7289(4) 0.0456(3) 0.119(3) Uani 1 1 d . . .
C46 C 0.4911(3) 0.7594(5) 0.0727(2) 0.124(4) Uani 1 1 d . . .
H46A H 0.4638 0.7434 0.0900 0.149 Uiso 1 1 calc R . .
C47 C 0.5285(3) 0.8136(4) 0.07493(16) 0.099(2) Uani 1 1 d . . .
H47A H 0.5260 0.8337 0.0939 0.119 Uiso 1 1 calc R . .
C48 C 0.4536(4) 0.6694(4) 0.0425(3) 0.177(5) Uani 1 1 d . . .
H48A H 0.4617 0.6552 0.0214 0.266 Uiso 1 1 calc R . .
H48B H 0.4174 0.6637 0.0407 0.266 Uiso 1 1 calc R . .
H48C H 0.4563 0.6511 0.0635 0.266 Uiso 1 1 calc R . .
C49 C 0.7430(2) 1.00114(18) 0.08977(12) 0.0511(12) Uani 1 1 d . . .
C50 C 0.7808(2) 0.98551(18) 0.08278(11) 0.0477(11) Uani 1 1 d . . .
H50A H 0.7716 0.9556 0.0680 0.057 Uiso 1 1 calc R . .
C51 C 0.8315(2) 1.01325(18) 0.09722(13) 0.0541(12) Uani 1 1 d . . .
H51A H 0.8565 1.0021 0.0920 0.065 Uiso 1 1 calc R . .
C52 C 0.8466(2) 1.05724(18) 0.11921(14) 0.0633(14) Uani 1 1 d . . .
C53 C 0.8096(3) 1.0726(2) 0.12571(16) 0.0739(18) Uani 1 1 d . . .
H53A H 0.8191 1.1026 0.1403 0.089 Uiso 1 1 calc R . .
C54 C 0.7592(3) 1.0455(2) 0.11158(14) 0.0665(16) Uani 1 1 d . . .
H54A H 0.7348 1.0573 0.1168 0.080 Uiso 1 1 calc R . .
C55 C 0.9015(3) 1.0852(2) 0.13544(17) 0.0840(19) Uani 1 1 d . . .
H55A H 0.9056 1.1150 0.1500 0.126 Uiso 1 1 calc R . .
H55B H 0.9283 1.0988 0.1166 0.126 Uiso 1 1 calc R . .
H55C H 0.9062 1.0602 0.1502 0.126 Uiso 1 1 calc R . .
C56 C 0.81079(18) 0.8729(2) 0.12994(12) 0.0519(11) Uani 1 1 d . . .
H56A H 0.8332 0.8729 0.1105 0.078 Uiso 1 1 calc R . .
H56B H 0.8161 0.8560 0.1508 0.078 Uiso 1 1 calc R . .
H56C H 0.8205 0.9096 0.1357 0.078 Uiso 1 1 calc R . .
O20S O 0.9276(15) 0.9793(15) 0.2864(11) 0.247(14) Uiso 0.33 1 d P . .
C20S C 0.8658(11) 0.9704(10) 0.3259(7) 0.107(7) Uiso 0.33 1 d P . .
C21S C 0.9152(15) 0.9888(14) 0.3194(10) 0.148(11) Uiso 0.33 1 d P . .
C22S C 1.0000 1.0000 0.2923(19) 0.48(4) Uiso 1 3 d S . .
C23S C 1.0000 1.0000 0.2477(18) 0.44(3) Uiso 1 3 d S . .
S1 S 0.91538(5) 1.16017(5) 0.23642(4) 0.0686(4) Uani 1 1 d . . .
O11 O 0.86719(15) 1.12018(15) 0.22029(12) 0.0810(12) Uani 1 1 d . . .
O12 O 0.9076(2) 1.17943(19) 0.26958(13) 0.1024(15) Uani 1 1 d . . .
O13 O 0.95109(15) 1.19928(15) 0.21179(13) 0.0859(13) Uani 1 1 d . . .
C2S C 0.9489(3) 1.1242(3) 0.2476(2) 0.092(2) Uani 1 1 d . . .
F1 F 0.9636(3) 1.1081(2) 0.22045(16) 0.153(2) Uani 1 1 d . . .
F2 F 0.99362(17) 1.1552(2) 0.26612(16) 0.139(2) Uani 1 1 d . . .
F3 F 0.92067(18) 1.08297(16) 0.26815(14) 0.1224(16) Uani 1 1 d . . .
S3 S 0.48715(9) 0.96893(11) -0.00375(5) 0.0673(6) Uani 0.50 1 d P . .
O15 O 0.43995(18) 0.9468(2) -0.02336(11) 0.1119(16) Uani 0.50 1 d P . .
O16 O 0.5247(2) 0.9614(2) -0.02542(11) 0.1165(17) Uani 0.50 1 d P . .
O17 O 0.47842(18) 0.9379(2) 0.02617(12) 0.1162(17) Uani 0.50 1 d P . .
C3S C 0.48715(9) 0.96893(11) -0.00375(5) 0.0673(6) Uani 0.50 1 d P . .
F15 F 0.43995(18) 0.9468(2) -0.02336(11) 0.1119(16) Uani 0.50 1 d P . .
F16 F 0.5247(2) 0.9614(2) -0.02542(11) 0.1165(17) Uani 0.50 1 d P . .
F17 F 0.47842(18) 0.9379(2) 0.02617(12) 0.1162(17) Uani 0.50 1 d P . .
C4S C 0.3333 0.6667 0.18810(14) 0.0839(12) Uani 0.50 3 d SP . .
S4 S 0.3333 0.6667 0.18810(14) 0.0839(12) Uani 0.50 3 d SP . .
F18 F 0.3611(5) 0.7162(3) 0.2016(2) 0.275(6) Uani 0.50 1 d P . .
O18 O 0.3611(5) 0.7162(3) 0.2016(2) 0.275(6) Uani 0.50 1 d P . .
S2 S 1.0000 1.0000 0.08400(7) 0.0799(8) Uani 1 3 d S . .
F4 F 0.9527(3) 0.9795(4) 0.14439(16) 0.199(3) Uani 1 1 d . . .
O14 O 1.0541(3) 1.0203(3) 0.07691(18) 0.163(3) Uani 1 1 d . . .
C62 C 1.0000 1.0000 0.1331(4) 0.100(4) Uani 1 3 d S . .
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'
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'
O O 0.0106 0.0060 '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
O3 Fe1 O1 99.26(11) . . ?
O3 Fe1 N4 94.36(12) . . ?
O1 Fe1 N4 164.89(12) . . ?
O3 Fe1 N3 173.17(12) . . ?
O1 Fe1 N3 87.56(12) . . ?
N4 Fe1 N3 78.87(13) . . ?
O3 Fe1 N5 107.05(12) . . ?
O1 Fe1 N5 83.20(11) . . ?
N4 Fe1 N5 99.07(12) . . ?
N3 Fe1 N5 73.43(12) . . ?
O3 Fe1 N1 104.57(11) . . ?
O1 Fe1 N1 89.88(12) . . ?
N4 Fe1 N1 80.34(12) . . ?
N3 Fe1 N1 75.42(12) . . ?
N5 Fe1 N1 148.31(12) . . ?
O3 Fe1 Fe2 36.50(7) . . ?
O1 Fe1 Fe2 76.49(7) . . ?
N4 Fe1 Fe2 111.86(9) . . ?
N3 Fe1 Fe2 147.47(9) . . ?
N5 Fe1 Fe2 130.91(8) . . ?
N1 Fe1 Fe2 76.37(8) . . ?
O3 Fe2 O2 95.17(10) . . ?
O3 Fe2 N8 93.92(11) . . ?
O2 Fe2 N8 92.50(12) . . ?
O3 Fe2 N7 162.85(11) . . ?
O2 Fe2 N7 84.34(11) . . ?
N8 Fe2 N7 103.23(12) . . ?
O3 Fe2 N6 111.61(11) . . ?
O2 Fe2 N6 150.27(11) . . ?
N8 Fe2 N6 73.66(12) . . ?
N7 Fe2 N6 73.85(12) . . ?
O3 Fe2 N2 86.17(11) . . ?
O2 Fe2 N2 120.08(12) . . ?
N8 Fe2 N2 147.32(12) . . ?
N7 Fe2 N2 79.36(12) . . ?
N6 Fe2 N2 75.98(12) . . ?
O3 Fe2 Fe1 35.02(7) . . ?
O2 Fe2 Fe1 75.74(7) . . ?
N8 Fe2 Fe1 123.07(9) . . ?
N7 Fe2 Fe1 129.68(9) . . ?
N6 Fe2 Fe1 133.89(9) . . ?
N2 Fe2 Fe1 72.17(8) . . ?
C35 O1 Fe1 128.3(2) . . ?
C35 O2 Fe2 131.6(3) . . ?
C56 O3 Fe1 125.2(2) . . ?
C56 O3 Fe2 125.7(2) . . ?
Fe1 O3 Fe2 108.48(12) . . ?
C1 N1 C5 118.0(4) . . ?
C1 N1 Fe1 113.9(3) . . ?
C5 N1 Fe1 124.7(3) . . ?
C8 N2 C5 118.2(3) . . ?
C8 N2 Fe2 111.6(3) . . ?
C5 N2 Fe2 126.7(2) . . ?
C9 N3 C16 109.7(3) . . ?
C9 N3 C10 112.6(3) . . ?
C16 N3 C10 110.0(3) . . ?
C9 N3 Fe1 110.3(2) . . ?
C16 N3 Fe1 108.3(2) . . ?
C10 N3 Fe1 105.8(2) . . ?
C15 N4 C11 117.8(4) . . ?
C15 N4 Fe1 126.1(3) . . ?
C11 N4 Fe1 113.7(3) . . ?
C21 N5 C17 117.2(4) . . ?
C21 N5 Fe1 128.0(3) . . ?
C17 N5 Fe1 114.8(3) . . ?
C29 N6 C23 108.9(3) . . ?
C29 N6 C22 112.2(3) . . ?
C23 N6 C22 110.5(3) . . ?
C29 N6 Fe2 106.4(2) . . ?
C23 N6 Fe2 108.2(2) . . ?
C22 N6 Fe2 110.4(2) . . ?
C28 N7 C24 117.9(4) . . ?
C28 N7 Fe2 124.8(3) . . ?
C24 N7 Fe2 116.8(3) . . ?
C34 N8 C30 118.0(4) . . ?
C34 N8 Fe2 126.7(3) . . ?
C30 N8 Fe2 115.3(3) . . ?
N1 C1 C2 123.4(4) . . ?
N1 C1 C9 116.4(4) . . ?
C2 C1 C9 120.3(4) . . ?
C3 C2 C1 119.3(5) . . ?
C2 C3 C4 119.8(5) . . ?
C3 C4 C6 125.4(5) . . ?
C3 C4 C5 117.5(4) . . ?
C6 C4 C5 117.0(4) . . ?
N1 C5 N2 115.9(3) . . ?
N1 C5 C4 121.9(4) . . ?
N2 C5 C4 122.1(4) . . ?
C7 C6 C4 120.2(4) . . ?
C6 C7 C8 119.8(4) . . ?
N2 C8 C7 122.5(4) . . ?
N2 C8 C22 117.3(4) . . ?
C7 C8 C22 120.1(4) . . ?
N3 C9 C1 112.3(3) . . ?
C11 C10 N3 113.8(3) . . ?
N4 C11 C12 122.0(4) . . ?
N4 C11 C10 115.9(4) . . ?
C12 C11 C10 122.0(4) . . ?
C13 C12 C11 119.0(5) . . ?
C14 C13 C12 120.0(5) . . ?
C13 C14 C15 118.6(5) . . ?
N4 C15 C14 122.5(4) . . ?
N3 C16 C17 110.4(3) . . ?
N5 C17 C18 122.4(4) . . ?
N5 C17 C16 116.3(4) . . ?
C18 C17 C16 121.3(4) . . ?
C19 C18 C17 119.4(5) . . ?
C20 C19 C18 118.9(5) . . ?
C19 C20 C21 119.2(5) . . ?
N5 C21 C20 123.0(4) . . ?
N6 C22 C8 113.7(3) . . ?
N6 C23 C24 111.6(3) . . ?
N7 C24 C25 122.3(4) . . ?
N7 C24 C23 114.9(4) . . ?
C25 C24 C23 122.8(4) . . ?
C26 C25 C24 119.0(5) . . ?
C25 C26 C27 119.5(5) . . ?
C28 C27 C26 118.7(5) . . ?
N7 C28 C27 122.6(5) . . ?
N6 C29 C30 109.4(4) . . ?
N8 C30 C31 121.7(5) . . ?
N8 C30 C29 116.3(4) . . ?
C31 C30 C29 122.0(4) . . ?
C30 C31 C32 119.5(5) . . ?
C33 C32 C31 118.3(5) . . ?
C34 C33 C32 119.6(5) . . ?
N8 C34 C33 122.8(5) . . ?
O1 C35 O2 126.6(4) . . ?
O1 C35 C36 116.6(3) . . ?
O2 C35 C36 116.9(3) . . ?
C41 C36 C37 121.8(4) . . ?
C41 C36 C35 120.5(4) . . ?
C37 C36 C35 117.7(5) . . ?
C38 C37 C36 117.9(6) . . ?
C38 C37 C42 118.7(6) . . ?
C36 C37 C42 123.2(4) . . ?
C39 C38 C37 120.9(6) . . ?
C38 C39 C40 121.2(5) . . ?
C39 C40 C41 120.4(6) . . ?
C36 C41 C40 117.7(5) . . ?
C36 C41 C49 124.9(4) . . ?
C40 C41 C49 117.4(5) . . ?
C47 C42 C43 116.2(7) . . ?
C47 C42 C37 121.4(6) . . ?
C43 C42 C37 122.2(5) . . ?
C42 C43 C44 122.2(7) . . ?
C45 C44 C43 120.2(9) . . ?
C44 C45 C46 118.4(9) . . ?
C44 C45 C48 119.4(11) . . ?
C46 C45 C48 122.3(9) . . ?
C45 C46 C47 120.7(7) . . ?
C42 C47 C46 122.3(8) . . ?
C54 C49 C50 116.8(5) . . ?
C54 C49 C41 120.8(4) . . ?
C50 C49 C41 122.4(4) . . ?
C51 C50 C49 120.7(4) . . ?
C50 C51 C52 121.5(5) . . ?
C53 C52 C51 117.5(6) . . ?
C53 C52 C55 122.5(5) . . ?
C51 C52 C55 120.0(5) . . ?
C52 C53 C54 121.7(5) . . ?
C53 C54 C49 121.8(5) . . ?
C21S O20S C22S 101(3) . . ?
C20S C21S O20S 116(4) . . ?
C23S C22S O20S 83(3) . 2_765 ?
C23S C22S O20S 83(3) . . ?
O20S C22S O20S 118.6(11) 2_765 . ?
C23S C22S O20S 83(3) . 3_675 ?
O20S C22S O20S 118.6(11) 2_765 3_675 ?
O20S C22S O20S 118.6(11) . 3_675 ?
O11 S1 O13 113.0(3) . . ?
O11 S1 O12 114.1(3) . . ?
O13 S1 O12 116.8(3) . . ?
O11 S1 C2S 102.8(3) . . ?
O13 S1 C2S 103.0(3) . . ?
O12 S1 C2S 104.9(4) . . ?
F1 C2S F3 108.0(6) . . ?
F1 C2S F2 105.9(7) . . ?
F3 C2S F2 104.6(6) . . ?
F1 C2S S1 113.5(6) . . ?
F3 C2S S1 113.4(5) . . ?
F2 C2S S1 110.8(5) . . ?
O17 S3 O15 108.3(3) . . ?
O17 S3 O16 105.5(3) . . ?
O15 S3 O16 105.4(3) . . ?
O17 S3 C3S 114.7(3) . 10_675 ?
O15 S3 C3S 114.2(3) . 10_675 ?
O16 S3 C3S 107.8(3) . 10_675 ?
O17 S3 S3 114.7(3) . 10_675 ?
O15 S3 S3 114.2(3) . 10_675 ?
O16 S3 S3 107.8(3) . 10_675 ?
C3S S3 S3 0.0(2) 10_675 10_675 ?
O18 C4S F18 0.0(7) 2_665 2_665 ?
O18 C4S F18 106.6(5) 2_665 . ?
F18 C4S F18 106.6(5) 2_665 . ?
O18 C4S O18 106.6(5) 2_665 3_565 ?
F18 C4S O18 106.6(5) 2_665 3_565 ?
F18 C4S O18 106.6(5) . 3_565 ?
O18 C4S F18 106.6(5) 2_665 3_565 ?
F18 C4S F18 106.6(5) 2_665 3_565 ?
F18 C4S F18 106.6(5) . 3_565 ?
O18 C4S F18 0.0(10) 3_565 3_565 ?
O18 C4S S4 112.2(5) 2_665 13_565 ?
F18 C4S S4 112.2(5) 2_665 13_565 ?
F18 C4S S4 112.2(5) . 13_565 ?
O18 C4S S4 112.2(5) 3_565 13_565 ?
F18 C4S S4 112.2(5) 3_565 13_565 ?
O18 C4S C4S 112.2(5) 2_665 13_565 ?
F18 C4S C4S 112.2(5) 2_665 13_565 ?
F18 C4S C4S 112.2(5) . 13_565 ?
O18 C4S C4S 112.2(5) 3_565 13_565 ?
F18 C4S C4S 112.2(5) 3_565 13_565 ?
S4 C4S C4S 0.000(1) 13_565 13_565 ?
O14 S2 O14 116.4(2) 3_675 . ?
O14 S2 O14 116.4(2) 3_675 2_765 ?
O14 S2 O14 116.4(2) . 2_765 ?
O14 S2 C62 101.0(3) 3_675 . ?
O14 S2 C62 101.0(3) . . ?
O14 S2 C62 101.0(3) 2_765 . ?
F4 C62 F4 109.3(8) 2_765 . ?
F4 C62 F4 109.3(8) 2_765 3_675 ?
F4 C62 F4 109.3(8) . 3_675 ?
F4 C62 S2 109.6(7) 2_765 . ?
F4 C62 S2 109.6(7) . . ?
F4 C62 S2 109.6(7) 3_675 . ?
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 O3 1.959(2) . ?
Fe1 O1 2.123(3) . ?
Fe1 N4 2.188(3) . ?
Fe1 N3 2.233(3) . ?
Fe1 N5 2.257(3) . ?
Fe1 N1 2.296(3) . ?
Fe1 Fe2 3.2374(8) . ?
Fe2 O3 2.030(3) . ?
Fe2 O2 2.083(3) . ?
Fe2 N8 2.207(3) . ?
Fe2 N7 2.250(3) . ?
Fe2 N6 2.260(3) . ?
Fe2 N2 2.328(3) . ?
O1 C35 1.243(5) . ?
O2 C35 1.262(5) . ?
O3 C56 1.405(5) . ?
N1 C1 1.330(5) . ?
N1 C5 1.351(5) . ?
N2 C8 1.324(5) . ?
N2 C5 1.356(5) . ?
N3 C9 1.467(6) . ?
N3 C16 1.478(5) . ?
N3 C10 1.489(5) . ?
N4 C15 1.340(6) . ?
N4 C11 1.345(5) . ?
N5 C21 1.338(5) . ?
N5 C17 1.349(5) . ?
N6 C29 1.468(6) . ?
N6 C23 1.476(5) . ?
N6 C22 1.481(5) . ?
N7 C28 1.337(6) . ?
N7 C24 1.339(5) . ?
N8 C34 1.339(5) . ?
N8 C30 1.348(5) . ?
C1 C2 1.393(7) . ?
C1 C9 1.498(6) . ?
C2 C3 1.351(8) . ?
C3 C4 1.398(7) . ?
C4 C6 1.406(7) . ?
C4 C5 1.425(6) . ?
C6 C7 1.330(7) . ?
C7 C8 1.414(6) . ?
C8 C22 1.482(6) . ?
C10 C11 1.484(6) . ?
C11 C12 1.380(6) . ?
C12 C13 1.362(8) . ?
C13 C14 1.357(8) . ?
C14 C15 1.383(6) . ?
C16 C17 1.489(7) . ?
C17 C18 1.382(6) . ?
C18 C19 1.370(7) . ?
C19 C20 1.363(7) . ?
C20 C21 1.382(6) . ?
C23 C24 1.487(6) . ?
C24 C25 1.382(7) . ?
C25 C26 1.355(8) . ?
C26 C27 1.377(9) . ?
C27 C28 1.372(7) . ?
C29 C30 1.494(7) . ?
C30 C31 1.372(7) . ?
C31 C32 1.381(9) . ?
C32 C33 1.370(8) . ?
C33 C34 1.357(7) . ?
C35 C36 1.526(5) . ?
C36 C41 1.402(7) . ?
C36 C37 1.416(7) . ?
C37 C38 1.394(7) . ?
C37 C42 1.492(9) . ?
C38 C39 1.368(10) . ?
C39 C40 1.385(10) . ?
C40 C41 1.410(6) . ?
C41 C49 1.474(7) . ?
C42 C47 1.373(8) . ?
C42 C43 1.387(10) . ?
C43 C44 1.405(11) . ?
C44 C45 1.375(11) . ?
C45 C46 1.376(13) . ?
C45 C48 1.524(13) . ?
C46 C47 1.398(12) . ?
C49 C54 1.397(7) . ?
C49 C50 1.405(6) . ?
C50 C51 1.387(7) . ?
C51 C52 1.397(7) . ?
C52 C53 1.374(8) . ?
C52 C55 1.509(9) . ?
C53 C54 1.375(9) . ?
O20S C21S 1.36(4) . ?
O20S C22S 1.89(4) . ?
C20S C21S 1.28(4) . ?
C22S C23S 1.68(8) . ?
C22S O20S 1.89(4) 2_765 ?
C22S O20S 1.89(4) 3_675 ?
S1 O11 1.432(4) . ?
S1 O13 1.433(4) . ?
S1 O12 1.435(5) . ?
S1 C2S 1.795(7) . ?
C2S F1 1.285(9) . ?
C2S F3 1.315(7) . ?
C2S F2 1.349(8) . ?
S3 O17 1.388(4) . ?
S3 O15 1.399(4) . ?
S3 O16 1.464(4) . ?
S3 C3S 1.594(5) 10_675 ?
S3 S3 1.594(5) 10_675 ?
C4S O18 1.347(7) 2_665 ?
C4S F18 1.347(7) 2_665 ?
C4S F18 1.347(7) . ?
C4S O18 1.347(7) 3_565 ?
C4S F18 1.347(7) 3_565 ?
C4S S4 1.620(10) 13_565 ?
C4S C4S 1.620(10) 13_565 ?
S2 O14 1.399(6) 3_675 ?
S2 O14 1.399(6) . ?
S2 O14 1.399(6) 2_765 ?
S2 C62 1.858(15) . ?
F4 C62 1.266(7) . ?
C62 F4 1.266(7) 2_765 ?
C62 F4 1.266(7) 3_675 ?
