#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:50:49 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175997 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/74/7037413.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_7037413
loop_
_publ_author_name
'Sekino, Mio'
'Furutachi, Hideki'
'Tasaki, Kyosuke'
'Ishikawa, Takanao'
'Mori, Shigeki'
'Fujinami, Shuhei'
'Akine, Shigehisa'
'Sakata, Yoko'
'Nomura, Takashi'
'Ogura, Takashi'
'Kitagawa, Teizo'
'Suzuki, Masatatsu'
_publ_section_title
;
 New mechanistic insight into intramolecular arene hydroxylation initiated
 by (μ-1,2-peroxo)diiron(iii) complexes with dinucleating ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              469
_journal_page_last               473
_journal_paper_doi               10.1039/c5dt04088d
_journal_volume                  45
_journal_year                    2015
_chemical_formula_sum            'C79 H88 F12 Fe2 N12 O17 S4'
_chemical_formula_weight         1945.55
_chemical_name_systematic        3-H
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-10 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.340(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.486(5)
_cell_length_b                   11.386(3)
_cell_length_c                   34.356(7)
_cell_measurement_temperature    103(2)
_cell_volume                     8789(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Rigaku Mercury (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_laue_measured_fraction_full 0.906
_diffrn_reflns_laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            23561
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         3.136
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       needle
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         7208
_refine_ls_number_restraints     1026
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0935P)²+20.3274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5471
_reflns_number_total             7208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04088d2.cif
_cod_data_source_block           tazaki11
_cod_depositor_comments
'Adding full bibliography for 7037412--7037413.cif.'
_cod_original_cell_volume        8789(3)
_cod_database_code               7037413
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.903
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.97954(2) 0.07381(4) 0.03595(2) 0.0278(2) Uani 1 1 d . . . . .
O1 O 0.93244(12) 0.0573(2) 0.08037(7) 0.0327(6) Uani 1 1 d . U . . .
O2 O 0.97303(12) -0.0811(2) 0.01281(8) 0.0290(6) Uani 1 1 d D . . . .
H1 H 0.9573(19) -0.133(3) 0.0248(12) 0.043(14) Uiso 1 1 d D . . . .
N1 N 1.00385(15) 0.2536(3) 0.04881(9) 0.0319(8) Uani 1 1 d . . . . .
C1 C 0.97914(19) 0.3299(3) 0.01743(12) 0.0355(9) Uani 1 1 d . . . . .
H2 H 1.0071 0.3318 -0.0041 0.043 Uiso 1 1 calc R U . . .
H3 H 0.9755 0.4109 0.0275 0.043 Uiso 1 1 calc R U . . .
C2 C 0.91990(19) 0.2893(3) 0.00206(11) 0.0326(9) Uani 1 1 d . . . . .
C3 C 0.8807(2) 0.3647(4) -0.01781(12) 0.0391(10) Uani 1 1 d . . . . .
H4 H 0.8907 0.4451 -0.0209 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8276(2) 0.3225(4) -0.03284(13) 0.0436(11) Uani 1 1 d . . . . .
H5 H 0.8013 0.3721 -0.0477 0.052 Uiso 1 1 calc R U . . .
C5 C 0.81283(19) 0.2068(4) -0.02608(12) 0.0370(10) Uani 1 1 d . . . . .
H6 H 0.7756 0.1767 -0.0356 0.044 Uiso 1 1 calc R U . . .
C6 C 0.85251(18) 0.1344(3) -0.00541(11) 0.0308(9) Uani 1 1 d . . . . .
N2 N 0.90662(15) 0.1749(3) 0.00753(9) 0.0303(7) Uani 1 1 d . . . . .
C7 C 0.83597(19) 0.0101(4) 0.00373(12) 0.0355(9) Uani 1 1 d . . . . .
H7 H 0.8382 -0.0381 -0.0198 0.053 Uiso 1 1 calc R U . . .
H8 H 0.7953 0.0080 0.0129 0.053 Uiso 1 1 calc R U . . .
H9 H 0.8636 -0.0209 0.0240 0.053 Uiso 1 1 calc R U . . .
C8 C 1.06932(19) 0.2597(4) 0.05214(12) 0.0367(10) Uani 1 1 d . . . . .
H10 H 1.0814 0.3326 0.0660 0.044 Uiso 1 1 calc R U . . .
H11 H 1.0854 0.2627 0.0258 0.044 Uiso 1 1 calc R U . . .
C9 C 1.09472(19) 0.1567(4) 0.07346(12) 0.0364(10) Uani 1 1 d . . . . .
C10 C 1.1502(2) 0.1625(5) 0.09287(13) 0.0467(11) Uani 1 1 d . . . . .
H12 H 1.1719 0.2340 0.0942 0.056 Uiso 1 1 calc R U . . .
C11 C 1.1727(2) 0.0620(5) 0.11015(14) 0.0532(13) Uani 1 1 d . . . . .
H13 H 1.2110 0.0629 0.1229 0.064 Uiso 1 1 calc R U . . .
C12 C 1.1393(2) -0.0407(5) 0.10890(13) 0.0482(12) Uani 1 1 d . . . . .
H14 H 1.1547 -0.1104 0.1207 0.058 Uiso 1 1 calc R U . . .
C13 C 1.0831(2) -0.0413(4) 0.09016(11) 0.0376(10) Uani 1 1 d . . . . .
N3 N 1.06250(15) 0.0560(3) 0.07184(9) 0.0334(8) Uani 1 1 d . . . . .
C14 C 1.0451(2) -0.1482(4) 0.09053(13) 0.0408(10) Uani 1 1 d . . . . .
H15 H 1.0035 -0.1252 0.0933 0.061 Uiso 1 1 calc R U . . .
H16 H 1.0579 -0.1984 0.1125 0.061 Uiso 1 1 calc R U . . .
H17 H 1.0489 -0.1914 0.0661 0.061 Uiso 1 1 calc R U . . .
C15 C 0.9793(2) 0.2870(4) 0.08762(13) 0.0401(10) Uani 1 1 d . U . . .
H18 H 1.0039 0.2479 0.1083 0.048 Uiso 0.882(2) 1 calc R U P A 1
H19 H 0.9846 0.3727 0.0911 0.048 Uiso 0.882(2) 1 calc R U P A 1
H20 H 1.0016 0.3578 0.0964 0.048 Uiso 0.118(2) 1 calc R U P A 2
H21 H 0.9378 0.3128 0.0819 0.048 Uiso 0.118(2) 1 calc R U P A 2
C16 C 0.9154(2) 0.2586(4) 0.09423(12) 0.0325(10) Uani 0.882(2) 1 d D . P A 1
C17 C 0.8768(2) 0.3464(4) 0.10510(14) 0.0430(12) Uani 0.882(2) 1 d D . P A 1
H22 H 0.8896 0.4260 0.1054 0.052 Uiso 0.882(2) 1 calc R U P A 1
C18 C 0.8194(3) 0.3187(5) 0.11563(16) 0.0456(14) Uani 0.882(2) 1 d D . P A 1
H23 H 0.7931 0.3795 0.1228 0.055 Uiso 0.882(2) 1 calc R U P A 1
C19 C 0.8005(3) 0.2047(5) 0.11568(15) 0.0423(13) Uani 0.882(2) 1 d D . P A 1
H24 H 0.7613 0.1868 0.1232 0.051 Uiso 0.882(2) 1 calc R U P A 1
C20 C 0.8384(2) 0.1145(4) 0.10477(13) 0.0347(11) Uani 0.882(2) 1 d D . P A 1
C21 C 0.8957(2) 0.1409(4) 0.09296(12) 0.0320(10) Uani 0.882(2) 1 d D . P A 1
C22 C 0.8179(3) -0.0113(4) 0.10790(14) 0.0380(12) Uani 0.882(2) 1 d D . P A 1
H25 H 0.8382 -0.0599 0.0886 0.046 Uiso 0.882(2) 1 calc R U P A 1
H26 H 0.7746 -0.0155 0.1019 0.046 Uiso 0.882(2) 1 calc R U P A 1
C23 C 0.9774(14) 0.222(2) 0.1168(7) 0.043(4) Uani 0.118(2) 1 d D U P A 2
C24 C 0.9979(13) 0.263(3) 0.1526(8) 0.048(5) Uani 0.118(2) 1 d D U P A 2
H27 H 1.0179 0.3367 0.1543 0.058 Uiso 0.118(2) 1 calc R U P A 2
C25 C 0.9896(17) 0.199(3) 0.1860(9) 0.053(5) Uani 0.118(2) 1 d D U P A 2
H28 H 1.0057 0.2275 0.2102 0.064 Uiso 0.118(2) 1 calc R U P A 2
C26 C 0.9588(16) 0.096(3) 0.1851(7) 0.045(5) Uani 0.118(2) 1 d D U P A 2
H29 H 0.9491 0.0576 0.2087 0.054 Uiso 0.118(2) 1 calc R U P A 2
C27 C 0.9416(15) 0.046(2) 0.1487(7) 0.043(4) Uani 0.118(2) 1 d D U P A 2
C28 C 0.9489(14) 0.111(2) 0.1147(7) 0.037(4) Uani 0.118(2) 1 d D U P A 2
C29 C 0.906(2) -0.067(4) 0.1470(14) 0.043(4) Uani 0.118(2) 1 d D U P A 2
H30 H 0.9209 -0.1170 0.1689 0.051 Uiso 0.118(2) 1 calc R U P A 2
H31 H 0.9157 -0.1081 0.1227 0.051 Uiso 0.118(2) 1 calc R U P A 2
N4 N 0.83163(17) -0.0600(3) 0.14878(10) 0.0420(7) Uani 1 1 d . U . . .
H32 H 0.8186 -0.0010 0.1682 0.050 Uiso 1 1 calc R U . A 1
C30 C 0.8980(5) -0.0832(8) 0.1561(4) 0.0467(19) Uani 0.704(3) 1 d D U P A 1
H33 H 0.9038 -0.1498 0.1743 0.056 Uiso 0.704(3) 1 calc R U P A 1
H34 H 0.9163 -0.1039 0.1313 0.056 Uiso 0.704(3) 1 calc R U P A 1
C31 C 0.9268(4) 0.0245(7) 0.1729(2) 0.0489(16) Uani 0.704(3) 1 d D U P A 1
C32 C 0.9881(4) 0.0383(8) 0.1713(3) 0.0566(17) Uani 0.704(3) 1 d D U P A 1
H35 H 1.0121 -0.0206 0.1602 0.068 Uiso 0.704(3) 1 calc R U P A 1
C33 C 1.0129(4) 0.1408(8) 0.1864(3) 0.0647(19) Uani 0.704(3) 1 d D U P A 1
H36 H 1.0547 0.1531 0.1857 0.078 Uiso 0.704(3) 1 calc R U P A 1
C34 C 0.9773(5) 0.2247(9) 0.2023(3) 0.071(2) Uani 0.704(3) 1 d D U P A 1
H37 H 0.9937 0.2964 0.2119 0.085 Uiso 0.704(3) 1 calc R U P A 1
C35 C 0.9168(4) 0.2023(8) 0.2040(3) 0.0633(19) Uani 0.704(3) 1 d D U P A 1
N5 N 0.8915(3) 0.1023(7) 0.1898(3) 0.0515(15) Uani 0.704(3) 1 d D U P A 1
C36 C 0.8753(5) 0.2862(10) 0.2221(4) 0.081(3) Uani 0.704(3) 1 d D U P A 1
H38 H 0.8423 0.3042 0.2036 0.121 Uiso 0.704(3) 1 calc R U P A 1
H39 H 0.8967 0.3586 0.2291 0.121 Uiso 0.704(3) 1 calc R U P A 1
H40 H 0.8597 0.2509 0.2456 0.121 Uiso 0.704(3) 1 calc R U P A 1
C37 C 0.8918(18) -0.060(3) 0.1573(16) 0.048(5) Uani 0.178(3) 1 d D U P A 4
H41 H 0.9127 -0.0740 0.1330 0.058 Uiso 0.178(3) 1 calc R U P A 4
H42 H 0.9012 -0.1268 0.1751 0.058 Uiso 0.178(3) 1 calc R U P A 4
C38 C 0.9154(12) 0.050(2) 0.1758(10) 0.051(5) Uani 0.178(3) 1 d D U P A 4
C39 C 0.9760(12) 0.075(3) 0.1755(11) 0.057(6) Uani 0.178(3) 1 d D U P A 4
H43 H 1.0028 0.0231 0.1636 0.068 Uiso 0.178(3) 1 calc R U P A 4
C40 C 0.9958(12) 0.178(3) 0.1931(13) 0.062(6) Uani 0.178(3) 1 d D U P A 4
H44 H 1.0369 0.1980 0.1945 0.074 Uiso 0.178(3) 1 calc R U P A 4
C41 C 0.9533(13) 0.250(3) 0.2086(11) 0.065(6) Uani 0.178(3) 1 d D U P A 4
H45 H 0.9654 0.3214 0.2209 0.078 Uiso 0.178(3) 1 calc R U P A 4
C42 C 0.8937(12) 0.220(3) 0.2067(11) 0.059(6) Uani 0.178(3) 1 d D U P A 4
N6 N 0.8735(12) 0.117(3) 0.1917(12) 0.058(6) Uani 0.178(3) 1 d D U P A 4
C43 C 0.8471(17) 0.287(4) 0.2269(15) 0.078(9) Uani 0.178(3) 1 d D U P A 4
H46 H 0.8120 0.2967 0.2093 0.117 Uiso 0.178(3) 1 calc R U P A 4
H47 H 0.8626 0.3650 0.2343 0.117 Uiso 0.178(3) 1 calc R U P A 4
H48 H 0.8360 0.2446 0.2502 0.117 Uiso 0.178(3) 1 calc R U P A 4
C44 C 0.8133(18) 0.028(2) 0.1216(11) 0.047(5) Uani 0.118(2) 1 d D U P A 2
H49 H 0.7714 0.0101 0.1138 0.056 Uiso 0.118(2) 1 calc R U P A 2
H50 H 0.8368 0.0154 0.0982 0.056 Uiso 0.118(2) 1 calc R U P A 2
C45 C 0.8162(11) 0.156(2) 0.1307(7) 0.047(5) Uani 0.118(2) 1 d D U P A 2
C46 C 0.8079(16) 0.234(3) 0.1002(8) 0.052(6) Uani 0.118(2) 1 d D U P A 2
H51 H 0.8008 0.2079 0.0742 0.062 Uiso 0.118(2) 1 calc R U P A 2
C47 C 0.810(2) 0.352(3) 0.1091(10) 0.057(6) Uani 0.118(2) 1 d D U P A 2
H52 H 0.8054 0.4094 0.0892 0.069 Uiso 0.118(2) 1 calc R U P A 2
C48 C 0.8199(19) 0.385(2) 0.1474(9) 0.065(6) Uani 0.118(2) 1 d D U P A 2
H53 H 0.8192 0.4655 0.1543 0.078 Uiso 0.118(2) 1 calc R U P A 2
C49 C 0.8307(19) 0.299(2) 0.1758(8) 0.064(6) Uani 0.118(2) 1 d D U P A 2
N7 N 0.8254(15) 0.182(2) 0.1684(7) 0.056(5) Uani 0.118(2) 1 d D U P A 2
C50 C 0.842(3) 0.326(4) 0.2176(9) 0.075(10) Uani 0.118(2) 1 d D U P A 2
H54 H 0.8170 0.2755 0.2333 0.112 Uiso 0.118(2) 1 calc R U P A 2
H55 H 0.8324 0.4086 0.2226 0.112 Uiso 0.118(2) 1 calc R U P A 2
H56 H 0.8840 0.3117 0.2248 0.112 Uiso 0.118(2) 1 calc R U P A 2
C51 C 0.7929(12) -0.170(2) 0.1522(5) 0.043(3) Uani 0.49(3) 1 d D U P A 1
H57 H 0.7506 -0.1500 0.1465 0.052 Uiso 0.49(3) 1 calc R U P A 1
H58 H 0.8048 -0.2295 0.1328 0.052 Uiso 0.49(3) 1 calc R U P A 1
C52 C 0.8000(6) -0.2208(12) 0.1922(4) 0.051(3) Uani 0.49(3) 1 d D U P A 1
C53 C 0.8080(9) -0.3400(12) 0.1987(4) 0.065(4) Uani 0.49(3) 1 d D U P A 1
H59 H 0.8124 -0.3932 0.1777 0.078 Uiso 0.49(3) 1 calc R U P A 1
C54 C 0.8093(10) -0.3784(13) 0.2367(4) 0.083(4) Uani 0.49(3) 1 d D U P A 1
H60 H 0.8110 -0.4601 0.2423 0.100 Uiso 0.49(3) 1 calc R U P A 1
C55 C 0.8082(11) -0.2976(15) 0.2666(4) 0.087(4) Uani 0.49(3) 1 d D U P A 1
H61 H 0.8124 -0.3227 0.2930 0.105 Uiso 0.49(3) 1 calc R U P A 1
C56 C 0.8007(10) -0.1784(14) 0.2578(4) 0.071(4) Uani 0.49(3) 1 d D U P A 1
N8 N 0.7981(8) -0.1410(12) 0.2206(3) 0.052(3) Uani 0.49(3) 1 d D U P A 1
C57 C 0.8051(15) -0.0860(18) 0.2885(4) 0.113(7) Uani 0.49(3) 1 d D U P A 1
H62 H 0.7930 -0.0101 0.2772 0.170 Uiso 0.49(3) 1 calc R U P A 1
H63 H 0.8462 -0.0809 0.2989 0.170 Uiso 0.49(3) 1 calc R U P A 1
H64 H 0.7788 -0.1061 0.3096 0.170 Uiso 0.49(3) 1 calc R U P A 1
C58 C 0.8034(11) -0.1732(19) 0.1545(4) 0.043(3) Uani 0.51(3) 1 d D U P A 2
H65 H 0.8246 -0.2340 0.1398 0.051 Uiso 0.51(3) 1 calc R U P A 2
H66 H 0.7618 -0.1700 0.1440 0.051 Uiso 0.51(3) 1 calc R U P A 2
C59 C 0.8039(6) -0.2066(12) 0.1965(4) 0.049(3) Uani 0.51(3) 1 d D U P A 2
C60 C 0.7868(8) -0.3201(14) 0.2074(4) 0.070(4) Uani 0.51(3) 1 d D U P A 2
H67 H 0.7764 -0.3786 0.1886 0.083 Uiso 0.51(3) 1 calc R U P A 2
C61 C 0.7859(9) -0.3429(17) 0.2472(5) 0.086(4) Uani 0.51(3) 1 d D U P A 2
H68 H 0.7734 -0.4175 0.2562 0.103 Uiso 0.51(3) 1 calc R U P A 2
C62 C 0.8032(10) -0.2563(17) 0.2735(4) 0.091(4) Uani 0.51(3) 1 d D U P A 2
H69 H 0.8010 -0.2697 0.3007 0.110 Uiso 0.51(3) 1 calc R U P A 2
C63 C 0.8239(9) -0.1498(13) 0.2600(3) 0.072(3) Uani 0.51(3) 1 d D U P A 2
N9 N 0.8196(8) -0.1228(11) 0.2218(3) 0.053(3) Uani 0.51(3) 1 d D U P A 2
C64 C 0.8419(11) -0.0527(16) 0.2869(4) 0.099(5) Uani 0.51(3) 1 d D U P A 2
H70 H 0.8209 -0.0606 0.3112 0.149 Uiso 0.51(3) 1 calc R U P A 2
H71 H 0.8318 0.0228 0.2746 0.149 Uiso 0.51(3) 1 calc R U P A 2
H72 H 0.8849 -0.0564 0.2925 0.149 Uiso 0.51(3) 1 calc R U P A 2
S1 S 0.88481(5) -0.33804(9) 0.06379(3) 0.0361(3) Uani 1 1 d D . . . .
O3 O 0.92210(14) -0.4217(3) 0.04597(9) 0.0444(7) Uani 1 1 d D . . . .
O4 O 0.87303(16) -0.3575(3) 0.10413(9) 0.0530(9) Uani 1 1 d D . . . .
O5 O 0.89814(15) -0.2179(2) 0.05433(10) 0.0503(8) Uani 1 1 d D . . . .
C65 C 0.8123(2) -0.3613(5) 0.03959(15) 0.0545(13) Uani 1 1 d D . . . .
F1 F 0.77287(14) -0.2839(3) 0.05197(11) 0.0789(10) Uani 1 1 d D . . . .
F2 F 0.81499(14) -0.3502(4) 0.00130(9) 0.0778(10) Uani 1 1 d D . . . .
F3 F 0.79223(14) -0.4687(3) 0.04711(10) 0.0720(9) Uani 1 1 d D . . . .
S2 S 0.63121(12) 0.0308(2) 0.12395(8) 0.0440(6) Uani 0.613(3) 1 d D U P B 1
O6 O 0.6719(5) -0.0346(13) 0.1015(3) 0.0490(19) Uani 0.613(3) 1 d D U P B 1
O7 O 0.6521(5) 0.1444(6) 0.1359(4) 0.056(2) Uani 0.613(3) 1 d D U P B 1
O8 O 0.5709(3) 0.0247(7) 0.1080(2) 0.0648(17) Uani 0.613(3) 1 d D U P B 1
C66 C 0.6286(5) -0.0535(7) 0.1697(3) 0.0687(16) Uani 0.613(3) 1 d D U P B 1
F4 F 0.5951(6) -0.0099(10) 0.1957(3) 0.104(3) Uani 0.613(3) 1 d D U P B 1
F5 F 0.6808(4) -0.0556(7) 0.18740(18) 0.104(2) Uani 0.613(3) 1 d D U P B 1
F6 F 0.6172(6) -0.1637(6) 0.1640(3) 0.129(3) Uani 0.613(3) 1 d D U P B 1
S3 S 0.6546(2) 0.0388(4) 0.13821(14) 0.0401(11) Uani 0.293(3) 1 d D U P C 2
O9 O 0.7039(5) 0.0232(12) 0.1642(3) 0.054(3) Uani 0.293(3) 1 d D U P C 2
O10 O 0.6562(10) -0.034(2) 0.1038(5) 0.053(5) Uani 0.293(3) 1 d D U P C 2
O11 O 0.6392(13) 0.1611(13) 0.1336(9) 0.073(6) Uani 0.293(3) 1 d D U P C 2
C67 C 0.5869(7) -0.0114(17) 0.1608(5) 0.104(4) Uani 0.293(3) 1 d D U P C 2
F7 F 0.5783(9) -0.1261(16) 0.1590(6) 0.136(6) Uani 0.293(3) 1 d D U P C 2
F8 F 0.5821(10) 0.026(2) 0.1957(6) 0.119(7) Uani 0.293(3) 1 d D U P C 2
F9 F 0.5372(6) 0.0209(19) 0.1405(6) 0.153(6) Uani 0.293(3) 1 d D U P C 2
S4 S 0.6466(13) -0.043(3) 0.1463(9) 0.132(7) Uani 0.095(3) 1 d D U P D 3
O12 O 0.692(2) 0.000(5) 0.1727(16) 0.132(14) Uani 0.095(3) 1 d D U P D 3
O13 O 0.667(3) -0.068(5) 0.1080(13) 0.123(14) Uani 0.095(3) 1 d D U P D 3
O14 O 0.607(2) -0.121(4) 0.1648(16) 0.110(12) Uani 0.095(3) 1 d D U P D 3
C68 C 0.5992(17) 0.086(3) 0.1367(13) 0.133(9) Uani 0.095(3) 1 d D U P D 3
F10 F 0.555(2) 0.063(4) 0.1116(16) 0.119(12) Uani 0.095(3) 1 d D U P D 3
F11 F 0.630(3) 0.173(4) 0.124(2) 0.155(14) Uani 0.095(3) 1 d D U P D 3
F12 F 0.574(2) 0.121(5) 0.1687(15) 0.170(13) Uani 0.095(3) 1 d D U P D 3
O15 O 0.977(2) -0.366(3) 0.2249(13) 0.222(17) Uani 0.217(8) 1 d D U P E -1
C69 C 1.023(2) -0.211(3) 0.1911(10) 0.140(12) Uani 0.217(8) 1 d D U P E -1
H73 H 1.0257 -0.2686 0.1702 0.211 Uiso 0.217(8) 1 calc R U P E -1
H74 H 1.0630 -0.1836 0.1992 0.211 Uiso 0.217(8) 1 calc R U P E -1
H75 H 0.9991 -0.1436 0.1817 0.211 Uiso 0.217(8) 1 calc R U P E -1
C70 C 0.9940(16) -0.266(3) 0.2253(10) 0.190(16) Uani 0.217(8) 1 d D U P E -1
C71 C 0.985(2) -0.186(4) 0.2599(9) 0.143(14) Uani 0.217(8) 1 d D U P E -1
H76 H 0.9693 -0.2318 0.2813 0.215 Uiso 0.217(8) 1 calc R U P E -1
H77 H 0.9567 -0.1237 0.2524 0.215 Uiso 0.217(8) 1 calc R U P E -1
H78 H 1.0231 -0.1507 0.2683 0.215 Uiso 0.217(8) 1 calc R U P E -1
O16 O 0.9678(11) -0.381(3) 0.1646(8) 0.189(10) Uani 0.283(8) 1 d D U P E -2
C72 C 0.964(3) -0.491(3) 0.2233(13) 0.254(19) Uani 0.283(8) 1 d D U P E -2
H79 H 0.9622 -0.5607 0.2065 0.382 Uiso 0.283(8) 1 calc R U P E -2
H80 H 0.9281 -0.4881 0.2386 0.382 Uiso 0.283(8) 1 calc R U P E -2
H81 H 0.9992 -0.4955 0.2409 0.382 Uiso 0.283(8) 1 calc R U P E -2
C73 C 0.9672(12) -0.382(2) 0.1984(9) 0.171(12) Uani 0.283(8) 1 d D U P E -2
C74 C 0.9700(17) -0.265(3) 0.2205(9) 0.128(10) Uani 0.283(8) 1 d D U P E -2
H82 H 0.9744 -0.2005 0.2020 0.192 Uiso 0.283(8) 1 calc R U P E -2
H83 H 1.0042 -0.2656 0.2392 0.192 Uiso 0.283(8) 1 calc R U P E -2
H84 H 0.9333 -0.2542 0.2345 0.192 Uiso 0.283(8) 1 calc R U P E -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
O1 Fe1 O2 101.78(11) . .
O1 Fe1 O2 176.03(11) . 5_755
O2 Fe1 O2 74.42(12) . 5_755
O1 Fe1 N1 94.24(12) . .
O2 Fe1 N1 163.93(12) . .
O2 Fe1 N1 89.60(11) 5_755 .
O1 Fe1 N2 88.75(12) . .
O2 Fe1 N2 104.59(12) . .
O2 Fe1 N2 91.13(11) 5_755 .
N1 Fe1 N2 76.86(12) . .
O1 Fe1 N3 91.63(12) . .
O2 Fe1 N3 101.18(12) . .
O2 Fe1 N3 90.24(12) 5_755 .
N1 Fe1 N3 76.77(13) . .
N2 Fe1 N3 153.58(12) . .
C21 O1 Fe1 123.9(3) . .
C28 O1 Fe1 120.5(12) . .
Fe1 O2 Fe1 105.58(12) . 5_755
Fe1 O2 H1 119(3) . .
Fe1 O2 H1 135(3) 5_755 .
C8 N1 C1 111.9(3) . .
C8 N1 C15 108.6(3) . .
C1 N1 C15 110.8(3) . .
C8 N1 Fe1 107.7(2) . .
C1 N1 Fe1 108.9(2) . .
C15 N1 Fe1 108.7(2) . .
N1 C1 C2 112.4(3) . .
N1 C1 H2 109.1 . .
C2 C1 H2 109.1 . .
N1 C1 H3 109.1 . .
C2 C1 H3 109.1 . .
H2 C1 H3 107.9 . .
N2 C2 C3 121.6(4) . .
N2 C2 C1 116.8(4) . .
C3 C2 C1 121.6(4) . .
C4 C3 C2 119.7(4) . .
C4 C3 H4 120.2 . .
C2 C3 H4 120.2 . .
C3 C4 C5 118.9(4) . .
C3 C4 H5 120.5 . .
C5 C4 H5 120.5 . .
C4 C5 C6 119.9(4) . .
C4 C5 H6 120.1 . .
C6 C5 H6 120.1 . .
N2 C6 C5 120.9(4) . .
N2 C6 C7 118.6(3) . .
C5 C6 C7 120.5(4) . .
C2 N2 C6 118.8(3) . .
C2 N2 Fe1 113.7(3) . .
C6 N2 Fe1 127.5(3) . .
C6 C7 H7 109.5 . .
C6 C7 H8 109.5 . .
H7 C7 H8 109.5 . .
C6 C7 H9 109.5 . .
H7 C7 H9 109.5 . .
H8 C7 H9 109.5 . .
N1 C8 C9 111.3(3) . .
N1 C8 H10 109.4 . .
C9 C8 H10 109.4 . .
N1 C8 H11 109.4 . .
C9 C8 H11 109.4 . .
H10 C8 H11 108.0 . .
N3 C9 C10 121.8(4) . .
N3 C9 C8 117.0(4) . .
C10 C9 C8 121.2(4) . .
C11 C10 C9 118.3(5) . .
C11 C10 H12 120.8 . .
C9 C10 H12 120.8 . .
C10 C11 C12 119.9(4) . .
C10 C11 H13 120.1 . .
C12 C11 H13 120.1 . .
C11 C12 C13 119.7(5) . .
C11 C12 H14 120.1 . .
C13 C12 H14 120.1 . .
N3 C13 C12 120.0(4) . .
N3 C13 C14 119.4(4) . .
C12 C13 C14 120.6(4) . .
C13 N3 C9 120.2(4) . .
C13 N3 Fe1 127.2(3) . .
C9 N3 Fe1 112.6(3) . .
C13 C14 H15 109.5 . .
C13 C14 H16 109.5 . .
H15 C14 H16 109.5 . .
C13 C14 H17 109.5 . .
H15 C14 H17 109.5 . .
H16 C14 H17 109.5 . .
C23 C15 N1 125.6(14) . .
C16 C15 N1 117.8(3) . .
C16 C15 H18 107.9 . .
N1 C15 H18 107.9 . .
C16 C15 H19 107.9 . .
N1 C15 H19 107.9 . .
H18 C15 H19 107.2 . .
C23 C15 H20 105.9 . .
N1 C15 H20 105.9 . .
C23 C15 H21 105.9 . .
N1 C15 H21 105.9 . .
H20 C15 H21 106.2 . .
C17 C16 C21 119.7(4) . .
C17 C16 C15 120.0(4) . .
C21 C16 C15 120.0(4) . .
C16 C17 C18 120.2(5) . .
C16 C17 H22 119.9 . .
C18 C17 H22 119.9 . .
C19 C18 C17 120.6(5) . .
C19 C18 H23 119.7 . .
C17 C18 H23 119.7 . .
C18 C19 C20 120.4(5) . .
C18 C19 H24 119.8 . .
C20 C19 H24 119.8 . .
C19 C20 C21 119.9(4) . .
C19 C20 C22 119.2(5) . .
C21 C20 C22 120.8(4) . .
O1 C21 C20 121.8(4) . .
O1 C21 C16 119.2(4) . .
C20 C21 C16 119.1(4) . .
C20 C22 N4 111.0(4) . .
C20 C22 H25 109.4 . .
N4 C22 H25 109.4 . .
C20 C22 H26 109.4 . .
N4 C22 H26 109.4 . .
H25 C22 H26 108.0 . .
C15 C23 C24 119(2) . .
C15 C23 C28 121(2) . .
C24 C23 C28 119(2) . .
C25 C24 C23 120(2) . .
C25 C24 H27 119.8 . .
C23 C24 H27 119.8 . .
C26 C25 C24 122(2) . .
C26 C25 H28 119.2 . .
C24 C25 H28 119.2 . .
C25 C26 C27 119(2) . .
C25 C26 H29 120.5 . .
C27 C26 H29 120.5 . .
C28 C27 C26 119.3(19) . .
C28 C27 C29 120(2) . .
C26 C27 C29 120(2) . .
O1 C28 C27 116.3(18) . .
O1 C28 C23 123.4(19) . .
C27 C28 C23 120(2) . .
C27 C29 N4 119(4) . .
C27 C29 H30 107.6 . .
N4 C29 H30 107.6 . .
C27 C29 H31 107.6 . .
N4 C29 H31 107.6 . .
H30 C29 H31 107.0 . .
C44 N4 C58 126.6(16) . .
C30 N4 C22 111.9(6) . .
C30 N4 C51 113.5(11) . .
C22 N4 C51 105.8(7) . .
C44 N4 C29 106(2) . .
C58 N4 C29 113.9(17) . .
C30 N4 H32 108.5 . .
C22 N4 H32 108.5 . .
C51 N4 H32 108.5 . .
C31 C30 N4 109.2(7) . .
C31 C30 H33 109.8 . .
N4 C30 H33 109.8 . .
C31 C30 H34 109.8 . .
N4 C30 H34 109.8 . .
H33 C30 H34 108.3 . .
N5 C31 C32 123.4(7) . .
N5 C31 C30 117.0(7) . .
C32 C31 C30 119.6(7) . .
C33 C32 C31 117.8(8) . .
C33 C32 H35 121.1 . .
C31 C32 H35 121.1 . .
C34 C33 C32 120.1(8) . .
C34 C33 H36 120.0 . .
C32 C33 H36 120.0 . .
C33 C34 C35 118.5(8) . .
C33 C34 H37 120.8 . .
C35 C34 H37 120.8 . .
N5 C35 C34 122.5(8) . .
N5 C35 C36 115.4(8) . .
C34 C35 C36 122.0(8) . .
C31 N5 C35 117.7(7) . .
C35 C36 H38 109.5 . .
C35 C36 H39 109.5 . .
H38 C36 H39 109.5 . .
C35 C36 H40 109.5 . .
H38 C36 H40 109.5 . .
H39 C36 H40 109.5 . .
N4 C37 C38 115(2) . .
N4 C37 H41 108.6 . .
C38 C37 H41 108.6 . .
N4 C37 H42 108.6 . .
C38 C37 H42 108.6 . .
H41 C37 H42 107.6 . .
N6 C38 C39 126.2(17) . .
N6 C38 C37 113.9(17) . .
C39 C38 C37 119.9(19) . .
C40 C39 C38 117.9(19) . .
C40 C39 H43 121.0 . .
C38 C39 H43 121.0 . .
C39 C40 C41 117.0(19) . .
C39 C40 H44 121.5 . .
C41 C40 H44 121.5 . .
C42 C41 C40 121.4(18) . .
C42 C41 H45 119.3 . .
C40 C41 H45 119.3 . .
N6 C42 C41 122.6(18) . .
N6 C42 C43 113.0(19) . .
C41 C42 C43 124(2) . .
C38 N6 C42 114.6(17) . .
C42 C43 H46 109.5 . .
C42 C43 H47 109.5 . .
H46 C43 H47 109.5 . .
C42 C43 H48 109.5 . .
H46 C43 H48 109.5 . .
H47 C43 H48 109.5 . .
N4 C44 C45 123(2) . .
N4 C44 H49 106.6 . .
C45 C44 H49 106.6 . .
N4 C44 H50 106.6 . .
C45 C44 H50 106.6 . .
H49 C44 H50 106.6 . .
N7 C45 C46 126.6(18) . .
N7 C45 C44 115.3(19) . .
C46 C45 C44 118.1(19) . .
C47 C46 C45 117(2) . .
C47 C46 H51 121.3 . .
C45 C46 H51 121.3 . .
C46 C47 C48 119(2) . .
C46 C47 H52 120.6 . .
C48 C47 H52 120.6 . .
C47 C48 C49 119.8(19) . .
C47 C48 H53 120.1 . .
C49 C48 H53 120.1 . .
N7 C49 C48 122.8(18) . .
N7 C49 C50 113(2) . .
C48 C49 C50 124(2) . .
C45 N7 C49 114.3(18) . .
C49 C50 H54 109.5 . .
C49 C50 H55 109.5 . .
H54 C50 H55 109.5 . .
C49 C50 H56 109.5 . .
H54 C50 H56 109.5 . .
H55 C50 H56 109.5 . .
C52 C51 N4 110.2(11) . .
C52 C51 H57 109.6 . .
N4 C51 H57 109.6 . .
C52 C51 H58 109.6 . .
N4 C51 H58 109.6 . .
H57 C51 H58 108.1 . .
N8 C52 C53 123.9(10) . .
N8 C52 C51 113.9(12) . .
C53 C52 C51 122.1(12) . .
C54 C53 C52 117.4(11) . .
C54 C53 H59 121.3 . .
C52 C53 H59 121.3 . .
C53 C54 C55 119.6(11) . .
C53 C54 H60 120.2 . .
C55 C54 H60 120.2 . .
C54 C55 C56 119.4(11) . .
C54 C55 H61 120.3 . .
C56 C55 H61 120.3 . .
N8 C56 C55 120.8(11) . .
N8 C56 C57 116.6(11) . .
C55 C56 C57 121.9(11) . .
C52 N8 C56 118.4(10) . .
C56 C57 H62 109.5 . .
C56 C57 H63 109.5 . .
H62 C57 H63 109.5 . .
C56 C57 H64 109.5 . .
H62 C57 H64 109.5 . .
H63 C57 H64 109.5 . .
N4 C58 C59 111.8(13) . .
N4 C58 H65 109.3 . .
C59 C58 H65 109.3 . .
N4 C58 H66 109.3 . .
C59 C58 H66 109.3 . .
H65 C58 H66 107.9 . .
N9 C59 C60 123.7(10) . .
N9 C59 C58 116.1(11) . .
C60 C59 C58 120.2(11) . .
C61 C60 C59 116.7(11) . .
C61 C60 H67 121.6 . .
C59 C60 H67 121.6 . .
C62 C61 C60 119.6(11) . .
C62 C61 H68 120.2 . .
C60 C61 H68 120.2 . .
C61 C62 C63 119.5(11) . .
C61 C62 H69 120.2 . .
C63 C62 H69 120.2 . .
N9 C63 C62 121.0(11) . .
N9 C63 C64 116.3(11) . .
C62 C63 C64 121.8(11) . .
C59 N9 C63 118.6(10) . .
C63 C64 H70 109.5 . .
C63 C64 H71 109.5 . .
H70 C64 H71 109.5 . .
C63 C64 H72 109.5 . .
H70 C64 H72 109.5 . .
H71 C64 H72 109.5 . .
O3 S1 O4 116.47(19) . .
O3 S1 O5 113.99(19) . .
O4 S1 O5 114.3(2) . .
O3 S1 C65 103.8(2) . .
O4 S1 C65 102.8(2) . .
O5 S1 C65 103.1(2) . .
F2 C65 F1 108.2(4) . .
F2 C65 F3 108.0(4) . .
F1 C65 F3 108.1(4) . .
F2 C65 S1 111.3(3) . .
F1 C65 S1 110.7(4) . .
F3 C65 S1 110.4(3) . .
O6 S2 O7 114.6(7) . .
O6 S2 O8 112.4(6) . .
O7 S2 O8 116.4(5) . .
O6 S2 C66 103.4(7) . .
O7 S2 C66 104.3(6) . .
O8 S2 C66 103.7(5) . .
F4 C66 F6 111.2(9) . .
F4 C66 F5 103.0(9) . .
F6 C66 F5 102.9(9) . .
F4 C66 S2 115.4(8) . .
F6 C66 S2 112.8(7) . .
F5 C66 S2 110.3(7) . .
O9 S3 O11 111.9(12) . .
O9 S3 O10 113.7(11) . .
O11 S3 O10 118.4(14) . .
O9 S3 C67 109.9(9) . .
O11 S3 C67 98.5(14) . .
O10 S3 C67 102.5(10) . .
F8 C67 F7 110.8(17) . .
F8 C67 F9 107.1(17) . .
F7 C67 F9 97.4(16) . .
F8 C67 S3 113.3(14) . .
F7 C67 S3 114.3(12) . .
F9 C67 S3 112.6(13) . .
O12 S4 O14 112(2) . .
O12 S4 O13 114(2) . .
O14 S4 O13 120(2) . .
O12 S4 C68 104(2) . .
O14 S4 C68 102.0(18) . .
O13 S4 C68 101.5(19) . .
F11 C68 F10 110(3) . .
F11 C68 F12 107(3) . .
F10 C68 F12 106(2) . .
F11 C68 S4 111(2) . .
F10 C68 S4 112(2) . .
F12 C68 S4 111(2) . .
C70 C69 H73 109.5 . .
C70 C69 H74 109.5 . .
H73 C69 H74 109.5 . .
C70 C69 H75 109.5 . .
H73 C69 H75 109.5 . .
H74 C69 H75 109.5 . .
O15 C70 C69 122(2) . .
O15 C70 C71 122(2) . .
C69 C70 C71 115.9(17) . .
C70 C71 H76 109.5 . .
C70 C71 H77 109.5 . .
H76 C71 H77 109.5 . .
C70 C71 H78 109.5 . .
H76 C71 H78 109.5 . .
H77 C71 H78 109.5 . .
C73 C72 H79 109.5 . .
C73 C72 H80 109.5 . .
H79 C72 H80 109.5 . .
C73 C72 H81 109.5 . .
H79 C72 H81 109.5 . .
H80 C72 H81 109.5 . .
O16 C73 C72 125(2) . .
O16 C73 C74 118.8(19) . .
C72 C73 C74 115.9(17) . .
C73 C74 H82 109.5 . .
C73 C74 H83 109.5 . .
H82 C74 H83 109.5 . .
C73 C74 H84 109.5 . .
H82 C74 H84 109.5 . .
H83 C74 H84 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.902(3) .
Fe1 O2 1.938(3) .
Fe1 O2 2.024(3) 5_755
Fe1 N1 2.159(3) .
Fe1 N2 2.199(3) .
Fe1 N3 2.203(3) .
O1 C21 1.342(5) .
O1 C28 1.37(2) .
O2 Fe1 2.024(3) 5_755
O2 H1 0.81(2) .
N1 C8 1.474(5) .
N1 C1 1.476(5) .
N1 C15 1.513(5) .
C1 C2 1.486(6) .
C1 H2 0.9900 .
C1 H3 0.9900 .
C2 N2 1.351(5) .
C2 C3 1.390(6) .
C3 C4 1.368(6) .
C3 H4 0.9500 .
C4 C5 1.381(6) .
C4 H5 0.9500 .
C5 C6 1.388(6) .
C5 H6 0.9500 .
C6 N2 1.359(5) .
C6 C7 1.500(6) .
C7 H7 0.9800 .
C7 H8 0.9800 .
C7 H9 0.9800 .
C8 C9 1.485(6) .
C8 H10 0.9900 .
C8 H11 0.9900 .
C9 N3 1.356(5) .
C9 C10 1.391(6) .
C10 C11 1.376(7) .
C10 H12 0.9500 .
C11 C12 1.390(7) .
C11 H13 0.9500 .
C12 C13 1.396(6) .
C12 H14 0.9500 .
C13 N3 1.346(5) .
C13 C14 1.487(6) .
C14 H15 0.9800 .
C14 H16 0.9800 .
C14 H17 0.9800 .
C15 C23 1.25(3) .
C15 C16 1.499(6) .
C15 H18 0.9900 .
C15 H19 0.9900 .
C15 H20 0.9900 .
C15 H21 0.9900 .
C16 C17 1.385(6) .
C16 C21 1.411(6) .
C17 C18 1.392(8) .
C17 H22 0.9500 .
C18 C19 1.365(8) .
C18 H23 0.9500 .
C19 C20 1.396(7) .
C19 H24 0.9500 .
C20 C21 1.400(7) .
C20 C22 1.509(7) .
C22 N4 1.529(6) .
C22 H25 0.9900 .
C22 H26 0.9900 .
C23 C24 1.38(2) .
C23 C28 1.408(19) .
C24 C25 1.38(2) .
C24 H27 0.9500 .
C25 C26 1.37(2) .
C25 H28 0.9500 .
C26 C27 1.414(19) .
C26 H29 0.9500 .
C27 C28 1.397(19) .
C27 C29 1.51(2) .
C29 N4 1.68(6) .
C29 H30 0.9900 .
C29 H31 0.9900 .
N4 C37 1.37(4) .
N4 C44 1.41(4) .
N4 C58 1.45(2) .
N4 C30 1.525(13) .
N4 C51 1.54(2) .
N4 H32 1.0000 .
C30 C31 1.493(9) .
C30 H33 0.9900 .
C30 H34 0.9900 .
C31 N5 1.338(8) .
C31 C32 1.389(9) .
C32 C33 1.386(10) .
C32 H35 0.9500 .
C33 C34 1.374(12) .
C33 H36 0.9500 .
C34 C35 1.388(11) .
C34 H37 0.9500 .
C35 N5 1.354(8) .
C35 C36 1.488(11) .
C36 H38 0.9800 .
C36 H39 0.9800 .
C36 H40 0.9800 .
C37 C38 1.496(15) .
C37 H41 0.9900 .
C37 H42 0.9900 .
C38 N6 1.342(16) .
C38 C39 1.392(16) .
C39 C40 1.383(17) .
C39 H43 0.9500 .
C40 C41 1.383(18) .
C40 H44 0.9500 .
C41 C42 1.381(17) .
C41 H45 0.9500 .
C42 N6 1.358(15) .
C42 C43 1.490(17) .
C43 H46 0.9800 .
C43 H47 0.9800 .
C43 H48 0.9800 .
C44 C45 1.491(16) .
C44 H49 0.9900 .
C44 H50 0.9900 .
C45 N7 1.339(16) .
C45 C46 1.386(16) .
C46 C47 1.374(18) .
C46 H51 0.9500 .
C47 C48 1.376(19) .
C47 H52 0.9500 .
C48 C49 1.393(18) .
C48 H53 0.9500 .
C49 N7 1.364(16) .
C49 C50 1.480(18) .
C50 H54 0.9800 .
C50 H55 0.9800 .
C50 H56 0.9800 .
C51 C52 1.494(12) .
C51 H57 0.9900 .
C51 H58 0.9900 .
C52 N8 1.335(11) .
C52 C53 1.385(12) .
C53 C54 1.376(13) .
C53 H59 0.9500 .
C54 C55 1.380(15) .
C54 H60 0.9500 .
C55 C56 1.399(14) .
C55 H61 0.9500 .
C56 N8 1.346(11) .
C56 C57 1.490(14) .
C57 H62 0.9800 .
C57 H63 0.9800 .
C57 H64 0.9800 .
C58 C59 1.492(11) .
C58 H65 0.9900 .
C58 H66 0.9900 .
C59 N9 1.329(12) .
C59 C60 1.403(12) .
C60 C61 1.393(13) .
C60 H67 0.9500 .
C61 C62 1.384(15) .
C61 H68 0.9500 .
C62 C63 1.386(14) .
C62 H69 0.9500 .
C63 N9 1.348(11) .
C63 C64 1.487(14) .
C64 H70 0.9800 .
C64 H71 0.9800 .
C64 H72 0.9800 .
S1 O3 1.424(3) .
S1 O4 1.439(3) .
S1 O5 1.440(3) .
S1 C65 1.820(5) .
C65 F2 1.326(6) .
C65 F1 1.332(6) .
C65 F3 1.332(6) .
S2 O6 1.429(8) .
S2 O7 1.431(8) .
S2 O8 1.445(7) .
S2 C66 1.845(9) .
C66 F4 1.291(11) .
C66 F6 1.293(10) .
C66 F5 1.301(12) .
S3 O9 1.406(10) .
S3 O11 1.441(14) .
S3 O10 1.446(13) .
S3 C67 1.829(13) .
C67 F8 1.281(16) .
C67 F7 1.321(16) .
C67 F9 1.345(16) .
S4 O12 1.425(17) .
S4 O14 1.433(17) .
S4 O13 1.438(17) .
S4 C68 1.837(17) .
C68 F11 1.294(18) .
C68 F10 1.314(18) .
C68 F12 1.319(18) .
O15 C70 1.196(18) .
C69 C70 1.503(19) .
C69 H73 0.9800 .
C69 H74 0.9800 .
C69 H75 0.9800 .
C70 C71 1.517(19) .
C71 H76 0.9800 .
C71 H77 0.9800 .
C71 H78 0.9800 .
O16 C73 1.163(18) .
C72 C73 1.513(18) .
C72 H79 0.9800 .
C72 H80 0.9800 .
C72 H81 0.9800 .
C73 C74 1.532(18) .
C74 H82 0.9800 .
C74 H83 0.9800 .
C74 H84 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C8 N1 C1 C2 155.1(3)
C15 N1 C1 C2 -83.4(4)
Fe1 N1 C1 C2 36.1(4)
N1 C1 C2 N2 -22.5(5)
N1 C1 C2 C3 159.1(3)
N2 C2 C3 C4 -1.0(6)
C1 C2 C3 C4 177.3(4)
C2 C3 C4 C5 3.4(6)
C3 C4 C5 C6 -2.1(6)
C4 C5 C6 N2 -1.7(6)
C4 C5 C6 C7 177.2(4)
C3 C2 N2 C6 -2.7(5)
C1 C2 N2 C6 178.8(3)
C3 C2 N2 Fe1 175.6(3)
C1 C2 N2 Fe1 -2.9(4)
C5 C6 N2 C2 4.1(5)
C7 C6 N2 C2 -174.8(3)
C5 C6 N2 Fe1 -174.0(3)
C7 C6 N2 Fe1 7.1(5)
C1 N1 C8 C9 -160.7(3)
C15 N1 C8 C9 76.5(4)
Fe1 N1 C8 C9 -41.0(4)
N1 C8 C9 N3 27.2(5)
N1 C8 C9 C10 -155.3(4)
N3 C9 C10 C11 1.1(6)
C8 C9 C10 C11 -176.3(4)
C9 C10 C11 C12 -1.9(7)
C10 C11 C12 C13 -0.1(7)
C11 C12 C13 N3 3.1(7)
C11 C12 C13 C14 -176.3(4)
C12 C13 N3 C9 -3.9(6)
C14 C13 N3 C9 175.5(4)
C12 C13 N3 Fe1 174.1(3)
C14 C13 N3 Fe1 -6.5(5)
C10 C9 N3 C13 1.8(6)
C8 C9 N3 C13 179.3(3)
C10 C9 N3 Fe1 -176.5(3)
C8 C9 N3 Fe1 1.0(4)
C8 N1 C15 C23 -78.5(17)
C1 N1 C15 C23 158.1(16)
Fe1 N1 C15 C23 38.4(17)
C8 N1 C15 C16 -165.1(4)
C1 N1 C15 C16 71.5(5)
Fe1 N1 C15 C16 -48.2(4)
C23 C15 C16 C17 113.5(14)
N1 C15 C16 C17 -125.2(4)
C23 C15 C16 C21 -60.6(13)
N1 C15 C16 C21 60.7(6)
C21 C16 C17 C18 1.5(7)
C15 C16 C17 C18 -172.6(5)
C16 C17 C18 C19 0.5(8)
C17 C18 C19 C20 -0.7(8)
C18 C19 C20 C21 -1.3(8)
C18 C19 C20 C22 175.6(5)
C28 O1 C21 C20 -113.4(12)
Fe1 O1 C21 C20 136.2(4)
C28 O1 C21 C16 66.7(12)
Fe1 O1 C21 C16 -43.6(5)
C19 C20 C21 O1 -176.6(4)
C22 C20 C21 O1 6.6(6)
C19 C20 C21 C16 3.3(7)
C22 C20 C21 C16 -173.5(4)
C17 C16 C21 O1 176.4(4)
C15 C16 C21 O1 -9.4(6)
C17 C16 C21 C20 -3.4(7)
C15 C16 C21 C20 170.7(4)
C19 C20 C22 N4 -86.3(6)
C21 C20 C22 N4 90.5(5)
C16 C15 C23 C24 -117(2)
N1 C15 C23 C24 131.1(18)
C16 C15 C23 C28 56(2)
N1 C15 C23 C28 -56(3)
C15 C23 C24 C25 172(3)
C28 C23 C24 C25 -1(2)
C23 C24 C25 C26 -3(2)
C24 C25 C26 C27 8(4)
C25 C26 C27 C28 -9(5)
C25 C26 C27 C29 -179(4)
C21 O1 C28 C27 105(3)
Fe1 O1 C28 C27 -139(2)
C21 O1 C28 C23 -81(3)
Fe1 O1 C28 C23 34(3)
C26 C27 C28 O1 179(3)
C29 C27 C28 O1 -12(5)
C26 C27 C28 C23 5(5)
C29 C27 C28 C23 175(3)
C15 C23 C28 O1 14(4)
C24 C23 C28 O1 -173(3)
C15 C23 C28 C27 -173(3)
C24 C23 C28 C27 0(4)
C28 C27 C29 N4 -84(4)
C26 C27 C29 N4 86(4)
C20 C22 N4 C37 -61.8(14)
C20 C22 N4 C44 39(4)
C20 C22 N4 C58 170.1(11)
C20 C22 N4 C30 -72.8(6)
C20 C22 N4 C51 163.1(12)
C20 C22 N4 C29 -69.8(14)
C27 C29 N4 C37 -76(9)
C27 C29 N4 C44 48(3)
C27 C29 N4 C58 -169(2)
C27 C29 N4 C30 -119(8)
C27 C29 N4 C22 73(3)
C27 C29 N4 C51 -173(2)
C37 N4 C30 C31 3(16)
C44 N4 C30 C31 63.2(16)
C58 N4 C30 C31 -148.4(8)
C22 N4 C30 C31 90.3(7)
C51 N4 C30 C31 -150.0(9)
C29 N4 C30 C31 78(7)
N4 C30 C31 N5 20.6(9)
N4 C30 C31 C32 -160.8(8)
N5 C31 C32 C33 -3.1(11)
C30 C31 C32 C33 178.4(7)
C31 C32 C33 C34 0.0(13)
C32 C33 C34 C35 2.1(15)
C33 C34 C35 N5 -1.5(16)
C33 C34 C35 C36 177.6(10)
C32 C31 N5 C35 3.8(12)
C30 C31 N5 C35 -177.7(7)
C34 C35 N5 C31 -1.4(14)
C36 C35 N5 C31 179.5(9)
C44 N4 C37 C38 62(3)
C58 N4 C37 C38 -143.6(19)
C30 N4 C37 C38 -173(19)
C22 N4 C37 C38 89(3)
C51 N4 C37 C38 -144.4(17)
C29 N4 C37 C38 122(11)
N4 C37 C38 N6 19(4)
N4 C37 C38 C39 -161(4)
N6 C38 C39 C40 0(3)
C37 C38 C39 C40 -180(2)
C38 C39 C40 C41 -2(5)
C39 C40 C41 C42 0(6)
C40 C41 C42 N6 4(6)
C40 C41 C42 C43 173(4)
C39 C38 N6 C42 4(5)
C37 C38 N6 C42 -176(3)
C41 C42 N6 C38 -6(6)
C43 C42 N6 C38 -175(3)
C37 N4 C44 C45 -68(3)
C58 N4 C44 C45 141.9(18)
C30 N4 C44 C45 -77(3)
C22 N4 C44 C45 -157(6)
C51 N4 C44 C45 138(2)
C29 N4 C44 C45 -81(3)
N4 C44 C45 N7 -13(3)
N4 C44 C45 C46 168(3)
N7 C45 C46 C47 1(3)
C44 C45 C46 C47 180(2)
C45 C46 C47 C48 -1(5)
C46 C47 C48 C49 4(6)
C47 C48 C49 N7 -8(6)
C47 C48 C49 C50 180(4)
C46 C45 N7 C49 -5(4)
C44 C45 N7 C49 177(2)
C48 C49 N7 C45 8(5)
C50 C49 N7 C45 -179(3)
C37 N4 C51 C52 55(3)
C44 N4 C51 C52 -152.3(19)
C58 N4 C51 C52 50(8)
C30 N4 C51 C52 60.6(16)
C22 N4 C51 C52 -176.3(11)
C29 N4 C51 C52 73(2)
N4 C51 C52 N8 44.9(17)
N4 C51 C52 C53 -135(2)
N8 C52 C53 C54 5.4(19)
C51 C52 C53 C54 -175.0(13)
C52 C53 C54 C55 -6(2)
C53 C54 C55 C56 5(3)
C54 C55 C56 N8 -4(3)
C54 C55 C56 C57 -173.9(19)
C53 C52 N8 C56 -4(2)
C51 C52 N8 C56 176.4(13)
C55 C56 N8 C52 3(2)
C57 C56 N8 C52 173.7(15)
C37 N4 C58 C59 68(3)
C44 N4 C58 C59 -142(2)
C30 N4 C58 C59 72.8(13)
C22 N4 C58 C59 -165.8(8)
C51 N4 C58 C59 -117(10)
C29 N4 C58 C59 84(2)
N4 C58 C59 N9 11.2(16)
N4 C58 C59 C60 -170.4(18)
N9 C59 C60 C61 1.1(18)
C58 C59 C60 C61 -177.2(12)
C59 C60 C61 C62 -2(2)
C60 C61 C62 C63 -3(3)
C61 C62 C63 N9 10(3)
C61 C62 C63 C64 178.6(17)
C60 C59 N9 C63 5(2)
C58 C59 N9 C63 -176.4(12)
C62 C63 N9 C59 -11(2)
C64 C63 N9 C59 179.8(15)
O3 S1 C65 F2 -56.3(4)
O4 S1 C65 F2 -178.1(4)
O5 S1 C65 F2 62.8(4)
O3 S1 C65 F1 -176.7(3)
O4 S1 C65 F1 61.6(4)
O5 S1 C65 F1 -57.5(4)
O3 S1 C65 F3 63.6(4)
O4 S1 C65 F3 -58.1(4)
O5 S1 C65 F3 -177.2(3)
O6 S2 C66 F4 178.6(10)
O7 S2 C66 F4 58.4(11)
O8 S2 C66 F4 -64.0(10)
O6 S2 C66 F6 -52.1(11)
O7 S2 C66 F6 -172.3(10)
O8 S2 C66 F6 65.4(10)
O6 S2 C66 F5 62.4(8)
O7 S2 C66 F5 -57.8(8)
O8 S2 C66 F5 179.8(6)
O9 S3 C67 F8 47(2)
O11 S3 C67 F8 -70(2)
O10 S3 C67 F8 168(2)
O9 S3 C67 F7 -81.5(16)
O11 S3 C67 F7 161.4(18)
O10 S3 C67 F7 40(2)
O9 S3 C67 F9 168.5(13)
O11 S3 C67 F9 51.4(18)
O10 S3 C67 F9 -70.3(18)
O12 S4 C68 F11 55(3)
O14 S4 C68 F11 172(4)
O13 S4 C68 F11 -63(4)
O12 S4 C68 F10 178.0(18)
O14 S4 C68 F10 -65(3)
O13 S4 C68 F10 60(3)
O12 S4 C68 F12 -64(3)
O14 S4 C68 F12 53(4)
O13 S4 C68 F12 178(4)
