#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/16/4301618.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_4301618
loop_
_publ_author_name
'Martin G. O'Toole'
'Brian Bennett'
'Mark S. Mashuta'
'Craig A. Grapperhaus'
_publ_contact_author_address
;
Department of Chemistry
University of Louisville
2320 So. Brook St.
Louisville
KY 40292
USA
;
_publ_contact_author_email       craig.grapperhaus@louisville.edu
_publ_contact_author_fax         502-852-8149
_publ_contact_author_name        'Craig A. Grapperhaus'
_publ_contact_author_phone       502-852-5932
_publ_section_title
;
Substrate Binding Preferences and pKa Determinations of a Nitrile Hydratase
Model Complex: Variable Solvent Coordination to [(bmmp-TASN)Fe]OTf
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2300
_journal_page_last               2308
_journal_paper_doi               10.1021/ic802180d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
;
C28 H57 Fe2 N4 O S6, C F3 O3 S, 0.75(C H4 O) 
;
_chemical_formula_sum            'C29.75 H60 F3 Fe2 N4 O4.75 S7'
_chemical_formula_weight         942.94
_chemical_name_common
; 
 
[((N,N'-4,7-bis-(2'-methyl-2'-mercatopropyl)
-1-thia-4,7-diazacyclononane)Fe)2OH]OTf 
;
_chemical_name_systematic
; 
 
[((N,N'-4,7-bis-(2'-methyl-2'-mercatopropyl)
-1-thia-4,7-diazacyclononane)Fe)2OH]OTf 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             Aug_13_2008
_audit_creation_method           SHELXL-97
_audit_update_record
;
Aug_22_2008 text added by Mark S. Mashuta
Sept_11_2008 text added by Mark S. Mashuta
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.172(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.472(6)
_cell_length_b                   10.629(4)
_cell_length_c                   25.894(13)
_cell_measurement_reflns_used    6779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.64
_cell_volume                     4241(3)
_computing_cell_refinement       'SAINT 6.36 (Bruker, 2002)'
_computing_data_collection       'SMART 5.628 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.36 (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 6.14 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.14 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18021
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Absorption correction was based upon symmetry equivalent and
repeated intensity measurements using the program SADABS
(Sheldrick, 2001).
;
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       trapezoid-prism
_exptl_crystal_F_000             1982
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         9283
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+1.9716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                8773
_reflns_number_total             9283
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic802180d_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'I a'
_cod_database_code               4301618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.13744(3) 0.36376(4) 0.388474(18) 0.01442(10) Uani 1 1 d . . .
Fe2 Fe 0.17301(3) 0.15566(4) 0.264708(19) 0.01481(10) Uani 1 1 d . . .
S1 S 0.13790(5) 0.56384(8) 0.35462(3) 0.01853(17) Uani 1 1 d . . .
S2 S -0.00957(5) 0.32908(8) 0.39520(3) 0.01758(17) Uani 1 1 d . . .
S3 S 0.30198(5) 0.35243(8) 0.39740(3) 0.01827(17) Uani 1 1 d . . .
S4 S 0.03611(6) 0.17506(8) 0.22044(3) 0.01953(17) Uani 1 1 d . . .
S5 S 0.16590(6) -0.04500(8) 0.29688(3) 0.01946(18) Uani 1 1 d . . .
S6 S 0.33159(5) 0.18395(8) 0.29983(3) 0.01890(17) Uani 1 1 d . . .
O1 O 0.14036(15) 0.2583(2) 0.32461(10) 0.0178(5) Uani 1 1 d D . .
H1O H 0.0863(13) 0.256(5) 0.3176(18) 0.040(14) Uiso 1 1 d D . .
N1 N 0.16329(18) 0.4651(3) 0.46515(11) 0.0163(6) Uani 1 1 d . . .
N2 N 0.15556(18) 0.2006(3) 0.44326(11) 0.0173(6) Uani 1 1 d . . .
N3 N 0.2058(2) 0.3224(3) 0.21703(12) 0.0183(6) Uani 1 1 d . . .
N4 N 0.23733(19) 0.0612(3) 0.20008(11) 0.0170(6) Uani 1 1 d . . .
C1 C 0.1232(2) 0.6637(3) 0.41164(14) 0.0179(7) Uani 1 1 d . . .
C2 C 0.1100(2) 0.5816(3) 0.45863(13) 0.0181(7) Uani 1 1 d . . .
H2A H 0.1219 0.6336 0.4902 0.022 Uiso 1 1 calc R . .
H2B H 0.0480 0.5570 0.4567 0.022 Uiso 1 1 calc R . .
C3 C 0.1241(2) 0.3802(3) 0.50224(14) 0.0183(7) Uani 1 1 d . . .
H3A H 0.0602 0.3806 0.4949 0.022 Uiso 1 1 calc R . .
H3B H 0.1381 0.4116 0.5380 0.022 Uiso 1 1 calc R . .
C4 C 0.1579(2) 0.2454(3) 0.49817(13) 0.0175(7) Uani 1 1 d . . .
H4A H 0.2184 0.2414 0.5142 0.021 Uiso 1 1 calc R . .
H4B H 0.1223 0.1885 0.5178 0.021 Uiso 1 1 calc R . .
C5 C 0.2563(2) 0.4895(3) 0.48297(13) 0.0193(7) Uani 1 1 d . . .
H5A H 0.2754 0.4267 0.5098 0.023 Uiso 1 1 calc R . .
H5B H 0.2607 0.5736 0.4995 0.023 Uiso 1 1 calc R . .
C6 C 0.3183(2) 0.4849(3) 0.44061(13) 0.0194(7) Uani 1 1 d . . .
H6A H 0.3785 0.4824 0.4571 0.023 Uiso 1 1 calc R . .
H6B H 0.3117 0.5632 0.4200 0.023 Uiso 1 1 calc R . .
C7 C 0.0819(2) 0.1131(3) 0.42860(14) 0.0186(7) Uani 1 1 d . . .
H7A H 0.0833 0.0456 0.4550 0.022 Uiso 1 1 calc R . .
H7B H 0.0924 0.0731 0.3952 0.022 Uiso 1 1 calc R . .
C8 C -0.0102(2) 0.1687(3) 0.42298(15) 0.0199(7) Uani 1 1 d . . .
C9 C 0.2371(2) 0.1320(3) 0.43520(14) 0.0185(7) Uani 1 1 d . . .
H9A H 0.2310 0.0926 0.4004 0.022 Uiso 1 1 calc R . .
H9B H 0.2453 0.0638 0.4612 0.022 Uiso 1 1 calc R . .
C10 C 0.3177(2) 0.2157(3) 0.43949(14) 0.0197(7) Uani 1 1 d . . .
H10A H 0.3682 0.1667 0.4297 0.024 Uiso 1 1 calc R . .
H10B H 0.3303 0.2438 0.4758 0.024 Uiso 1 1 calc R . .
C11 C 0.0397(2) 0.3349(3) 0.19344(15) 0.0220(7) Uani 1 1 d . . .
C12 C 0.1258(2) 0.4008(3) 0.21136(14) 0.0213(7) Uani 1 1 d . . .
H12A H 0.1349 0.4689 0.1864 0.026 Uiso 1 1 calc R . .
H12B H 0.1191 0.4411 0.2452 0.026 Uiso 1 1 calc R . .
C13 C 0.2363(2) 0.2800(3) 0.16679(13) 0.0213(7) Uani 1 1 d . . .
H13A H 0.3001 0.2907 0.1682 0.026 Uiso 1 1 calc R . .
H13B H 0.2098 0.3340 0.1385 0.026 Uiso 1 1 calc R . .
C14 C 0.2139(3) 0.1438(3) 0.15444(14) 0.0211(8) Uani 1 1 d . . .
H14A H 0.1509 0.1367 0.1441 0.025 Uiso 1 1 calc R . .
H14B H 0.2454 0.1156 0.1249 0.025 Uiso 1 1 calc R . .
C15 C 0.1908(2) -0.0608(3) 0.19220(14) 0.0196(7) Uani 1 1 d . . .
H15A H 0.2206 -0.1104 0.1667 0.024 Uiso 1 1 calc R . .
H15B H 0.1315 -0.0428 0.1763 0.024 Uiso 1 1 calc R . .
C16 C 0.1829(2) -0.1436(3) 0.23983(14) 0.0187(7) Uani 1 1 d . . .
C17 C 0.3338(2) 0.0471(3) 0.20739(14) 0.0206(7) Uani 1 1 d . . .
H17A H 0.3605 0.1138 0.1874 0.025 Uiso 1 1 calc R . .
H17B H 0.3497 -0.0349 0.1928 0.025 Uiso 1 1 calc R . .
C18 C 0.3722(2) 0.0542(3) 0.26354(14) 0.0207(7) Uani 1 1 d . . .
H18A H 0.4360 0.0620 0.2641 0.025 Uiso 1 1 calc R . .
H18B H 0.3596 -0.0255 0.2811 0.025 Uiso 1 1 calc R . .
C19 C 0.2751(2) 0.3980(3) 0.24647(15) 0.0213(7) Uani 1 1 d . . .
H19A H 0.2514 0.4338 0.2775 0.026 Uiso 1 1 calc R . .
H19B H 0.2908 0.4691 0.2245 0.026 Uiso 1 1 calc R . .
C20 C 0.3577(2) 0.3241(3) 0.26385(15) 0.0227(8) Uani 1 1 d . . .
H20A H 0.3978 0.3782 0.2860 0.027 Uiso 1 1 calc R . .
H20B H 0.3874 0.2993 0.2331 0.027 Uiso 1 1 calc R . .
C21 C 0.1973(2) 0.7583(3) 0.42083(15) 0.0211(7) Uani 1 1 d . . .
H21A H 0.1858 0.8143 0.4495 0.032 Uiso 1 1 calc R . .
H21B H 0.2017 0.8081 0.3893 0.032 Uiso 1 1 calc R . .
H21C H 0.2519 0.7132 0.4296 0.032 Uiso 1 1 calc R . .
C22 C 0.0386(2) 0.7397(3) 0.39959(16) 0.0235(8) Uani 1 1 d . . .
H22A H 0.0281 0.7917 0.4296 0.035 Uiso 1 1 calc R . .
H22B H -0.0101 0.6817 0.3920 0.035 Uiso 1 1 calc R . .
H22C H 0.0443 0.7940 0.3695 0.035 Uiso 1 1 calc R . .
C23 C -0.0530(2) 0.1700(4) 0.47437(15) 0.0244(8) Uani 1 1 d . . .
H23A H -0.0557 0.0840 0.4878 0.037 Uiso 1 1 calc R . .
H23B H -0.1118 0.2042 0.4684 0.037 Uiso 1 1 calc R . .
H23C H -0.0187 0.2225 0.4997 0.037 Uiso 1 1 calc R . .
C24 C -0.0645(2) 0.0858(4) 0.38422(17) 0.0284(8) Uani 1 1 d . . .
H24A H -0.0414 0.0910 0.3503 0.043 Uiso 1 1 calc R . .
H24B H -0.1249 0.1149 0.3812 0.043 Uiso 1 1 calc R . .
H24C H -0.0621 -0.0016 0.3963 0.043 Uiso 1 1 calc R . .
C25 C -0.0328(3) 0.4132(4) 0.21413(17) 0.0290(8) Uani 1 1 d . . .
H25A H -0.0260 0.4127 0.2521 0.044 Uiso 1 1 calc R . .
H25B H -0.0892 0.3771 0.2019 0.044 Uiso 1 1 calc R . .
H25C H -0.0295 0.4999 0.2016 0.044 Uiso 1 1 calc R . .
C26 C 0.0216(3) 0.3285(4) 0.13348(16) 0.0314(9) Uani 1 1 d . . .
H26A H 0.0236 0.4135 0.1190 0.047 Uiso 1 1 calc R . .
H26B H -0.0359 0.2920 0.1244 0.047 Uiso 1 1 calc R . .
H26C H 0.0658 0.2760 0.1192 0.047 Uiso 1 1 calc R . .
C27 C 0.2599(3) -0.2328(3) 0.25193(16) 0.0243(8) Uani 1 1 d . . .
H27A H 0.2643 -0.2901 0.2226 0.036 Uiso 1 1 calc R . .
H27B H 0.2511 -0.2817 0.2831 0.036 Uiso 1 1 calc R . .
H27C H 0.3135 -0.1837 0.2578 0.036 Uiso 1 1 calc R . .
C28 C 0.1009(2) -0.2247(4) 0.22838(15) 0.0244(8) Uani 1 1 d . . .
H28A H 0.0504 -0.1699 0.2207 0.037 Uiso 1 1 calc R . .
H28B H 0.0921 -0.2768 0.2587 0.037 Uiso 1 1 calc R . .
H28C H 0.1079 -0.2790 0.1985 0.037 Uiso 1 1 calc R . .
C29 C 0.4866(3) 0.1219(5) 0.08291(16) 0.0358(10) Uani 1 1 d . . .
S7 S 0.43715(7) 0.27854(10) 0.08360(4) 0.0299(2) Uani 1 1 d . . .
O2 O 0.34765(19) 0.2496(3) 0.06961(12) 0.0392(7) Uani 1 1 d . . .
O3 O 0.4804(3) 0.3423(4) 0.04385(17) 0.0577(10) Uani 1 1 d . . .
O4 O 0.4562(2) 0.3178(3) 0.13602(13) 0.0452(9) Uani 1 1 d . . .
F1 F 0.57397(18) 0.1303(3) 0.08790(11) 0.0529(8) Uani 1 1 d . . .
F2 F 0.46382(18) 0.0611(3) 0.03849(11) 0.0505(7) Uani 1 1 d . . .
F3 F 0.4646(2) 0.0510(3) 0.12166(12) 0.0572(9) Uani 1 1 d . . .
C30 C 0.7130(5) 0.3897(7) 0.0768(3) 0.0559(11) Uani 0.75 1 d PD . .
H30A H 0.7667 0.4388 0.0779 0.084 Uiso 0.75 1 calc PR . .
H30B H 0.7228 0.3061 0.0625 0.084 Uiso 0.75 1 calc PR . .
H30C H 0.6952 0.3810 0.1120 0.084 Uiso 0.75 1 calc PR . .
O30 O 0.6482(3) 0.4507(5) 0.0459(2) 0.0559(11) Uani 0.75 1 d PD . .
H30 H 0.6050 0.4030 0.0407 0.084 Uiso 0.75 1 calc PR . .
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
O1 Fe1 N2 94.52(11) . . no
O1 Fe1 N1 167.48(10) . . no
N2 Fe1 N1 79.10(11) . . no
O1 Fe1 S1 101.63(8) . . no
N2 Fe1 S1 162.11(8) . . no
N1 Fe1 S1 83.56(8) . . no
O1 Fe1 S2 93.91(8) . . no
N2 Fe1 S2 84.11(8) . . no
N1 Fe1 S2 96.11(8) . . no
S1 Fe1 S2 102.22(4) . . no
O1 Fe1 S3 87.22(7) . . no
N2 Fe1 S3 80.71(8) . . no
N1 Fe1 S3 81.15(7) . . no
S1 Fe1 S3 92.35(3) . . no
S2 Fe1 S3 164.82(4) . . no
O1 Fe2 N3 94.66(11) . . no
O1 Fe2 N4 167.73(11) . . no
N3 Fe2 N4 78.86(11) . . no
O1 Fe2 S5 101.65(8) . . no
N3 Fe2 S5 162.53(8) . . no
N4 Fe2 S5 83.95(8) . . no
O1 Fe2 S4 92.95(8) . . no
N3 Fe2 S4 84.26(9) . . no
N4 Fe2 S4 96.71(8) . . no
S5 Fe2 S4 100.95(4) . . no
O1 Fe2 S6 87.78(8) . . no
N3 Fe2 S6 81.10(8) . . no
N4 Fe2 S6 80.96(8) . . no
S5 Fe2 S6 93.21(3) . . no
S4 Fe2 S6 165.36(4) . . no
C1 S1 Fe1 102.80(12) . . no
C8 S2 Fe1 102.38(11) . . no
C6 S3 C10 104.38(18) . . no
C6 S3 Fe1 95.89(12) . . no
C10 S3 Fe1 99.88(11) . . no
C11 S4 Fe2 102.25(13) . . no
C16 S5 Fe2 102.80(12) . . no
C18 S6 C20 104.71(17) . . no
C18 S6 Fe2 95.31(12) . . no
C20 S6 Fe2 99.46(12) . . no
Fe2 O1 Fe1 166.71(14) . . no
Fe2 O1 H1O 98(3) . . no
Fe1 O1 H1O 96(3) . . no
C3 N1 C2 108.9(3) . . no
C3 N1 C5 110.1(3) . . no
C2 N1 C5 113.5(3) . . no
C3 N1 Fe1 103.2(2) . . no
C2 N1 Fe1 104.1(2) . . no
C5 N1 Fe1 116.29(19) . . no
C9 N2 C7 107.3(3) . . no
C9 N2 C4 109.9(3) . . no
C7 N2 C4 113.1(3) . . no
C9 N2 Fe1 110.5(2) . . no
C7 N2 Fe1 105.8(2) . . no
C4 N2 Fe1 110.2(2) . . no
C12 N3 C13 114.1(3) . . no
C12 N3 C19 107.6(3) . . no
C13 N3 C19 109.8(3) . . no
C12 N3 Fe2 105.6(2) . . no
C13 N3 Fe2 110.2(2) . . no
C19 N3 Fe2 109.4(2) . . no
C14 N4 C15 108.9(3) . . no
C14 N4 C17 109.2(3) . . no
C15 N4 C17 113.3(3) . . no
C14 N4 Fe2 103.5(2) . . no
C15 N4 Fe2 104.4(2) . . no
C17 N4 Fe2 116.9(2) . . no
C2 C1 C21 113.9(3) . . no
C2 C1 C22 106.8(3) . . no
C21 C1 C22 107.3(3) . . no
C2 C1 S1 110.1(2) . . no
C21 C1 S1 110.9(2) . . no
C22 C1 S1 107.6(2) . . no
N1 C2 C1 116.9(3) . . no
N1 C2 H2A 108.1 . . no
C1 C2 H2A 108.1 . . no
N1 C2 H2B 108.1 . . no
C1 C2 H2B 108.1 . . no
H2A C2 H2B 107.3 . . no
N1 C3 C4 111.2(3) . . no
N1 C3 H3A 109.4 . . no
C4 C3 H3A 109.4 . . no
N1 C3 H3B 109.4 . . no
C4 C3 H3B 109.4 . . no
H3A C3 H3B 108.0 . . no
N2 C4 C3 112.6(3) . . no
N2 C4 H4A 109.1 . . no
C3 C4 H4A 109.1 . . no
N2 C4 H4B 109.1 . . no
C3 C4 H4B 109.1 . . no
H4A C4 H4B 107.8 . . no
N1 C5 C6 115.1(3) . . no
N1 C5 H5A 108.5 . . no
C6 C5 H5A 108.5 . . no
N1 C5 H5B 108.5 . . no
C6 C5 H5B 108.5 . . no
H5A C5 H5B 107.5 . . no
C5 C6 S3 114.3(2) . . no
C5 C6 H6A 108.7 . . no
S3 C6 H6A 108.7 . . no
C5 C6 H6B 108.7 . . no
S3 C6 H6B 108.7 . . no
H6A C6 H6B 107.6 . . no
N2 C7 C8 117.7(3) . . no
N2 C7 H7A 107.9 . . no
C8 C7 H7A 107.9 . . no
N2 C7 H7B 107.9 . . no
C8 C7 H7B 107.9 . . no
H7A C7 H7B 107.2 . . no
C24 C8 C7 106.9(3) . . no
C24 C8 C23 108.6(3) . . no
C7 C8 C23 112.9(3) . . no
C24 C8 S2 107.3(3) . . no
C7 C8 S2 110.7(2) . . no
C23 C8 S2 110.2(2) . . no
N2 C9 C10 113.7(3) . . no
N2 C9 H9A 108.8 . . no
C10 C9 H9A 108.8 . . no
N2 C9 H9B 108.8 . . no
C10 C9 H9B 108.8 . . no
H9A C9 H9B 107.7 . . no
C9 C10 S3 110.9(2) . . no
C9 C10 H10A 109.5 . . no
S3 C10 H10A 109.5 . . no
C9 C10 H10B 109.5 . . no
S3 C10 H10B 109.5 . . no
H10A C10 H10B 108.0 . . no
C25 C11 C12 106.8(3) . . no
C25 C11 C26 107.6(3) . . no
C12 C11 C26 113.2(3) . . no
C25 C11 S4 108.7(3) . . no
C12 C11 S4 111.1(3) . . no
C26 C11 S4 109.3(3) . . no
N3 C12 C11 117.7(3) . . no
N3 C12 H12A 107.9 . . no
C11 C12 H12A 107.9 . . no
N3 C12 H12B 107.9 . . no
C11 C12 H12B 107.9 . . no
H12A C12 H12B 107.2 . . no
N3 C13 C14 112.8(3) . . no
N3 C13 H13A 109.0 . . no
C14 C13 H13A 109.0 . . no
N3 C13 H13B 109.0 . . no
C14 C13 H13B 109.0 . . no
H13A C13 H13B 107.8 . . no
N4 C14 C13 111.1(3) . . no
N4 C14 H14A 109.4 . . no
C13 C14 H14A 109.4 . . no
N4 C14 H14B 109.4 . . no
C13 C14 H14B 109.4 . . no
H14A C14 H14B 108.0 . . no
N4 C15 C16 117.6(3) . . no
N4 C15 H15A 107.9 . . no
C16 C15 H15A 107.9 . . no
N4 C15 H15B 107.9 . . no
C16 C15 H15B 107.9 . . no
H15A C15 H15B 107.2 . . no
C15 C16 C27 113.8(3) . . no
C15 C16 C28 107.0(3) . . no
C27 C16 C28 107.7(3) . . no
C15 C16 S5 110.3(2) . . no
C27 C16 S5 110.5(3) . . no
C28 C16 S5 107.3(2) . . no
N4 C17 C18 114.5(3) . . no
N4 C17 H17A 108.6 . . no
C18 C17 H17A 108.6 . . no
N4 C17 H17B 108.6 . . no
C18 C17 H17B 108.6 . . no
H17A C17 H17B 107.6 . . no
C17 C18 S6 114.2(2) . . no
C17 C18 H18A 108.7 . . no
S6 C18 H18A 108.7 . . no
C17 C18 H18B 108.7 . . no
S6 C18 H18B 108.7 . . no
H18A C18 H18B 107.6 . . no
N3 C19 C20 114.6(3) . . no
N3 C19 H19A 108.6 . . no
C20 C19 H19A 108.6 . . no
N3 C19 H19B 108.6 . . no
C20 C19 H19B 108.6 . . no
H19A C19 H19B 107.6 . . no
C19 C20 S6 110.6(2) . . no
C19 C20 H20A 109.5 . . no
S6 C20 H20A 109.5 . . no
C19 C20 H20B 109.5 . . no
S6 C20 H20B 109.5 . . no
H20A C20 H20B 108.1 . . no
C1 C21 H21A 109.5 . . no
C1 C21 H21B 109.5 . . no
H21A C21 H21B 109.5 . . no
C1 C21 H21C 109.5 . . no
H21A C21 H21C 109.5 . . no
H21B C21 H21C 109.5 . . no
C1 C22 H22A 109.5 . . no
C1 C22 H22B 109.5 . . no
H22A C22 H22B 109.5 . . no
C1 C22 H22C 109.5 . . no
H22A C22 H22C 109.5 . . no
H22B C22 H22C 109.5 . . no
C8 C23 H23A 109.5 . . no
C8 C23 H23B 109.5 . . no
H23A C23 H23B 109.5 . . no
C8 C23 H23C 109.5 . . no
H23A C23 H23C 109.5 . . no
H23B C23 H23C 109.5 . . no
C8 C24 H24A 109.5 . . no
C8 C24 H24B 109.5 . . no
H24A C24 H24B 109.5 . . no
C8 C24 H24C 109.5 . . no
H24A C24 H24C 109.5 . . no
H24B C24 H24C 109.5 . . no
C11 C25 H25A 109.5 . . no
C11 C25 H25B 109.5 . . no
H25A C25 H25B 109.5 . . no
C11 C25 H25C 109.5 . . no
H25A C25 H25C 109.5 . . no
H25B C25 H25C 109.5 . . no
C11 C26 H26A 109.5 . . no
C11 C26 H26B 109.5 . . no
H26A C26 H26B 109.5 . . no
C11 C26 H26C 109.5 . . no
H26A C26 H26C 109.5 . . no
H26B C26 H26C 109.5 . . no
C16 C27 H27A 109.5 . . no
C16 C27 H27B 109.5 . . no
H27A C27 H27B 109.5 . . no
C16 C27 H27C 109.5 . . no
H27A C27 H27C 109.5 . . no
H27B C27 H27C 109.5 . . no
C16 C28 H28A 109.5 . . no
C16 C28 H28B 109.5 . . no
H28A C28 H28B 109.5 . . no
C16 C28 H28C 109.5 . . no
H28A C28 H28C 109.5 . . no
H28B C28 H28C 109.5 . . no
F3 C29 F2 108.1(4) . . no
F3 C29 F1 106.8(4) . . no
F2 C29 F1 107.3(3) . . no
F3 C29 S7 111.9(3) . . no
F2 C29 S7 111.7(3) . . no
F1 C29 S7 110.8(3) . . no
O4 S7 O2 114.5(2) . . no
O4 S7 O3 118.2(2) . . no
O2 S7 O3 114.8(2) . . no
O4 S7 C29 103.0(2) . . no
O2 S7 C29 101.4(2) . . no
O3 S7 C29 101.4(2) . . no
O30 C30 H30A 109.5 . . no
O30 C30 H30B 109.5 . . no
H30A C30 H30B 109.5 . . no
O30 C30 H30C 109.5 . . no
H30A C30 H30C 109.5 . . no
H30B C30 H30C 109.5 . . no
C30 O30 H30 109.5 . . no
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 O1 2.002(3) . no
Fe1 N2 2.242(3) . no
Fe1 N1 2.263(3) . no
Fe1 S1 2.3004(12) . no
Fe1 S2 2.3262(13) . no
Fe1 S3 2.5385(14) . no
Fe2 O1 1.998(3) . no
Fe2 N3 2.244(3) . no
Fe2 N4 2.258(3) . no
Fe2 S5 2.2961(12) . no
Fe2 S4 2.3250(12) . no
Fe2 S6 2.5565(13) . no
S1 C1 1.849(4) . no
S2 C8 1.851(4) . no
S3 C6 1.802(4) . no
S3 C10 1.820(4) . no
S4 C11 1.840(4) . no
S5 C16 1.849(4) . no
S6 C18 1.813(3) . no
S6 C20 1.822(4) . no
O1 H1O 0.841(19) . no
N1 C3 1.487(4) . no
N1 C2 1.489(4) . no
N1 C5 1.494(4) . no
N2 C9 1.488(4) . no
N2 C7 1.494(4) . no
N2 C4 1.497(4) . no
N3 C12 1.489(4) . no
N3 C13 1.493(4) . no
N3 C19 1.493(5) . no
N4 C14 1.491(4) . no
N4 C15 1.488(4) . no
N4 C17 1.496(4) . no
C1 C2 1.526(5) . no
C1 C21 1.528(5) . no
C1 C22 1.545(5) . no
C2 H2A 0.9900 . no
C2 H2B 0.9900 . no
C3 C4 1.532(5) . no
C3 H3A 0.9900 . no
C3 H3B 0.9900 . no
C4 H4A 0.9900 . no
C4 H4B 0.9900 . no
C5 C6 1.521(5) . no
C5 H5A 0.9900 . no
C5 H5B 0.9900 . no
C6 H6A 0.9900 . no
C6 H6B 0.9900 . no
C7 C8 1.536(5) . no
C7 H7A 0.9900 . no
C7 H7B 0.9900 . no
C8 C24 1.529(5) . no
C8 C23 1.539(5) . no
C9 C10 1.529(5) . no
C9 H9A 0.9900 . no
C9 H9B 0.9900 . no
C10 H10A 0.9900 . no
C10 H10B 0.9900 . no
C11 C25 1.531(5) . no
C11 C12 1.539(5) . no
C11 C26 1.554(6) . no
C12 H12A 0.9900 . no
C12 H12B 0.9900 . no
C13 C14 1.516(5) . no
C13 H13A 0.9900 . no
C13 H13B 0.9900 . no
C14 H14A 0.9900 . no
C14 H14B 0.9900 . no
C15 C16 1.529(5) . no
C15 H15A 0.9900 . no
C15 H15B 0.9900 . no
C16 C27 1.533(5) . no
C16 C28 1.541(5) . no
C17 C18 1.522(5) . no
C17 H17A 0.9900 . no
C17 H17B 0.9900 . no
C18 H18A 0.9900 . no
C18 H18B 0.9900 . no
C19 C20 1.533(5) . no
C19 H19A 0.9900 . no
C19 H19B 0.9900 . no
C20 H20A 0.9900 . no
C20 H20B 0.9900 . no
C21 H21A 0.9800 . no
C21 H21B 0.9800 . no
C21 H21C 0.9800 . no
C22 H22A 0.9800 . no
C22 H22B 0.9800 . no
C22 H22C 0.9800 . no
C23 H23A 0.9800 . no
C23 H23B 0.9800 . no
C23 H23C 0.9800 . no
C24 H24A 0.9800 . no
C24 H24B 0.9800 . no
C24 H24C 0.9800 . no
C25 H25A 0.9800 . no
C25 H25B 0.9800 . no
C25 H25C 0.9800 . no
C26 H26A 0.9800 . no
C26 H26B 0.9800 . no
C26 H26C 0.9800 . no
C27 H27A 0.9800 . no
C27 H27B 0.9800 . no
C27 H27C 0.9800 . no
C28 H28A 0.9800 . no
C28 H28B 0.9800 . no
C28 H28C 0.9800 . no
C29 F3 1.324(5) . no
C29 F2 1.338(5) . no
C29 F1 1.349(5) . no
C29 S7 1.833(5) . no
S7 O4 1.425(3) . no
S7 O2 1.433(3) . no
S7 O3 1.446(4) . no
C30 O30 1.386(8) . no
C30 H30A 0.9800 . no
C30 H30B 0.9800 . no
C30 H30C 0.9800 . no
O30 H30 0.8400 . no
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe1 S1 C1 174.08(14) . . . . no
N2 Fe1 S1 C1 -31.8(3) . . . . no
N1 Fe1 S1 C1 -17.46(14) . . . . no
S2 Fe1 S1 C1 77.43(13) . . . . no
S3 Fe1 S1 C1 -98.28(12) . . . . no
O1 Fe1 S2 C8 77.68(15) . . . . no
N2 Fe1 S2 C8 -16.47(14) . . . . no
N1 Fe1 S2 C8 -94.81(15) . . . . no
S1 Fe1 S2 C8 -179.52(13) . . . . no
S3 Fe1 S2 C8 -16.1(2) . . . . no
O1 Fe1 S3 C6 161.68(14) . . . . no
N2 Fe1 S3 C6 -103.28(14) . . . . no
N1 Fe1 S3 C6 -22.97(14) . . . . no
S1 Fe1 S3 C6 60.13(12) . . . . no
S2 Fe1 S3 C6 -103.65(18) . . . . no
O1 Fe1 S3 C10 -92.58(15) . . . . no
N2 Fe1 S3 C10 2.46(14) . . . . no
N1 Fe1 S3 C10 82.77(15) . . . . no
S1 Fe1 S3 C10 165.88(13) . . . . no
S2 Fe1 S3 C10 2.1(2) . . . . no
O1 Fe2 S4 C11 78.06(15) . . . . no
N3 Fe2 S4 C11 -16.34(15) . . . . no
N4 Fe2 S4 C11 -94.37(15) . . . . no
S5 Fe2 S4 C11 -179.47(13) . . . . no
S6 Fe2 S4 C11 -14.5(2) . . . . no
O1 Fe2 S5 C16 173.47(14) . . . . no
N3 Fe2 S5 C16 -27.9(3) . . . . no
N4 Fe2 S5 C16 -17.58(15) . . . . no
S4 Fe2 S5 C16 78.11(13) . . . . no
S6 Fe2 S5 C16 -98.13(13) . . . . no
O1 Fe2 S6 C18 161.78(14) . . . . no
N3 Fe2 S6 C18 -103.15(15) . . . . no
N4 Fe2 S6 C18 -23.12(14) . . . . no
S5 Fe2 S6 C18 60.23(13) . . . . no
S4 Fe2 S6 C18 -105.05(18) . . . . no
O1 Fe2 S6 C20 -92.32(15) . . . . no
N3 Fe2 S6 C20 2.75(14) . . . . no
N4 Fe2 S6 C20 82.78(15) . . . . no
S5 Fe2 S6 C20 166.12(13) . . . . no
S4 Fe2 S6 C20 0.9(2) . . . . no
N3 Fe2 O1 Fe1 -79.0(6) . . . . no
N4 Fe2 O1 Fe1 -21.5(10) . . . . no
S5 Fe2 O1 Fe1 94.7(6) . . . . no
S4 Fe2 O1 Fe1 -163.5(6) . . . . no
S6 Fe2 O1 Fe1 1.9(6) . . . . no
N2 Fe1 O1 Fe2 -81.5(6) . . . . no
N1 Fe1 O1 Fe2 -22.7(10) . . . . no
S1 Fe1 O1 Fe2 90.8(6) . . . . no
S2 Fe1 O1 Fe2 -165.9(6) . . . . no
S3 Fe1 O1 Fe2 -1.0(6) . . . . no
O1 Fe1 N1 C3 -93.4(5) . . . . no
N2 Fe1 N1 C3 -33.2(2) . . . . no
S1 Fe1 N1 C3 151.3(2) . . . . no
S2 Fe1 N1 C3 49.6(2) . . . . no
S3 Fe1 N1 C3 -115.3(2) . . . . no
O1 Fe1 N1 C2 152.9(4) . . . . no
N2 Fe1 N1 C2 -146.9(2) . . . . no
S1 Fe1 N1 C2 37.58(19) . . . . no
S2 Fe1 N1 C2 -64.1(2) . . . . no
S3 Fe1 N1 C2 131.0(2) . . . . no
O1 Fe1 N1 C5 27.2(6) . . . . no
N2 Fe1 N1 C5 87.4(2) . . . . no
S1 Fe1 N1 C5 -88.1(2) . . . . no
S2 Fe1 N1 C5 170.2(2) . . . . no
S3 Fe1 N1 C5 5.3(2) . . . . no
O1 Fe1 N2 C9 57.6(2) . . . . no
N1 Fe1 N2 C9 -111.5(2) . . . . no
S1 Fe1 N2 C9 -97.0(3) . . . . no
S2 Fe1 N2 C9 151.1(2) . . . . no
S3 Fe1 N2 C9 -28.8(2) . . . . no
O1 Fe1 N2 C7 -58.1(2) . . . . no
N1 Fe1 N2 C7 132.7(2) . . . . no
S1 Fe1 N2 C7 147.2(2) . . . . no
S2 Fe1 N2 C7 35.33(19) . . . . no
S3 Fe1 N2 C7 -144.6(2) . . . . no
O1 Fe1 N2 C4 179.3(2) . . . . no
N1 Fe1 N2 C4 10.2(2) . . . . no
S1 Fe1 N2 C4 24.7(4) . . . . no
S2 Fe1 N2 C4 -87.2(2) . . . . no
S3 Fe1 N2 C4 92.9(2) . . . . no
O1 Fe2 N3 C12 -57.4(2) . . . . no
N4 Fe2 N3 C12 133.1(2) . . . . no
S5 Fe2 N3 C12 143.5(2) . . . . no
S4 Fe2 N3 C12 35.1(2) . . . . no
S6 Fe2 N3 C12 -144.4(2) . . . . no
O1 Fe2 N3 C13 178.9(2) . . . . no
N4 Fe2 N3 C13 9.4(2) . . . . no
S5 Fe2 N3 C13 19.8(5) . . . . no
S4 Fe2 N3 C13 -88.6(2) . . . . no
S6 Fe2 N3 C13 91.9(2) . . . . no
O1 Fe2 N3 C19 58.1(2) . . . . no
N4 Fe2 N3 C19 -111.4(2) . . . . no
S5 Fe2 N3 C19 -101.0(3) . . . . no
S4 Fe2 N3 C19 150.6(2) . . . . no
S6 Fe2 N3 C19 -28.9(2) . . . . no
O1 Fe2 N4 C14 -91.4(5) . . . . no
N3 Fe2 N4 C14 -32.4(2) . . . . no
S5 Fe2 N4 C14 150.7(2) . . . . no
S4 Fe2 N4 C14 50.3(2) . . . . no
S6 Fe2 N4 C14 -115.1(2) . . . . no
O1 Fe2 N4 C15 154.7(4) . . . . no
N3 Fe2 N4 C15 -146.4(2) . . . . no
S5 Fe2 N4 C15 36.7(2) . . . . no
S4 Fe2 N4 C15 -63.6(2) . . . . no
S6 Fe2 N4 C15 131.0(2) . . . . no
O1 Fe2 N4 C17 28.7(6) . . . . no
N3 Fe2 N4 C17 87.6(2) . . . . no
S5 Fe2 N4 C17 -89.3(2) . . . . no
S4 Fe2 N4 C17 170.4(2) . . . . no
S6 Fe2 N4 C17 5.0(2) . . . . no
Fe1 S1 C1 C2 -3.8(3) . . . . no
Fe1 S1 C1 C21 123.1(2) . . . . no
Fe1 S1 C1 C22 -119.8(2) . . . . no
C3 N1 C2 C1 -163.2(3) . . . . no
C5 N1 C2 C1 73.8(4) . . . . no
Fe1 N1 C2 C1 -53.7(3) . . . . no
C21 C1 C2 N1 -86.2(4) . . . . no
C22 C1 C2 N1 155.6(3) . . . . no
S1 C1 C2 N1 39.2(4) . . . . no
C2 N1 C3 C4 162.6(3) . . . . no
C5 N1 C3 C4 -72.3(3) . . . . no
Fe1 N1 C3 C4 52.5(3) . . . . no
C9 N2 C4 C3 137.1(3) . . . . no
C7 N2 C4 C3 -103.0(3) . . . . no
Fe1 N2 C4 C3 15.1(3) . . . . no
N1 C3 C4 N2 -47.4(4) . . . . no
C3 N1 C5 C6 136.8(3) . . . . no
C2 N1 C5 C6 -100.8(3) . . . . no
Fe1 N1 C5 C6 20.0(4) . . . . no
N1 C5 C6 S3 -45.5(4) . . . . no
C10 S3 C6 C5 -59.5(3) . . . . no
Fe1 S3 C6 C5 42.3(3) . . . . no
C9 N2 C7 C8 -168.1(3) . . . . no
C4 N2 C7 C8 70.5(4) . . . . no
Fe1 N2 C7 C8 -50.2(3) . . . . no
N2 C7 C8 C24 152.6(3) . . . . no
N2 C7 C8 C23 -88.0(4) . . . . no
N2 C7 C8 S2 36.1(4) . . . . no
Fe1 S2 C8 C24 -119.7(2) . . . . no
Fe1 S2 C8 C7 -3.4(3) . . . . no
Fe1 S2 C8 C23 122.2(2) . . . . no
C7 N2 C9 C10 170.0(3) . . . . no
C4 N2 C9 C10 -66.7(4) . . . . no
Fe1 N2 C9 C10 55.2(3) . . . . no
N2 C9 C10 S3 -52.6(4) . . . . no
C6 S3 C10 C9 122.0(3) . . . . no
Fe1 S3 C10 C9 23.2(3) . . . . no
Fe2 S4 C11 C25 -120.6(3) . . . . no
Fe2 S4 C11 C12 -3.4(3) . . . . no
Fe2 S4 C11 C26 122.3(2) . . . . no
C13 N3 C12 C11 71.5(4) . . . . no
C19 N3 C12 C11 -166.5(3) . . . . no
Fe2 N3 C12 C11 -49.7(3) . . . . no
C25 C11 C12 N3 154.4(3) . . . . no
C26 C11 C12 N3 -87.5(4) . . . . no
S4 C11 C12 N3 35.9(4) . . . . no
C12 N3 C13 C14 -102.5(4) . . . . no
C19 N3 C13 C14 136.7(3) . . . . no
Fe2 N3 C13 C14 16.1(4) . . . . no
C15 N4 C14 C13 162.8(3) . . . . no
C17 N4 C14 C13 -73.1(4) . . . . no
Fe2 N4 C14 C13 52.1(3) . . . . no
N3 C13 C14 N4 -47.7(4) . . . . no
C14 N4 C15 C16 -161.9(3) . . . . no
C17 N4 C15 C16 76.4(4) . . . . no
Fe2 N4 C15 C16 -51.8(3) . . . . no
N4 C15 C16 C27 -87.6(4) . . . . no
N4 C15 C16 C28 153.5(3) . . . . no
N4 C15 C16 S5 37.2(4) . . . . no
Fe2 S5 C16 C15 -2.8(3) . . . . no
Fe2 S5 C16 C27 123.9(2) . . . . no
Fe2 S5 C16 C28 -118.9(2) . . . . no
C14 N4 C17 C18 137.9(3) . . . . no
C15 N4 C17 C18 -100.5(3) . . . . no
Fe2 N4 C17 C18 21.0(4) . . . . no
N4 C17 C18 S6 -46.7(4) . . . . no
C20 S6 C18 C17 -58.1(3) . . . . no
Fe2 S6 C18 C17 43.2(3) . . . . no
C12 N3 C19 C20 170.2(3) . . . . no
C13 N3 C19 C20 -65.1(4) . . . . no
Fe2 N3 C19 C20 56.0(3) . . . . no
N3 C19 C20 S6 -53.4(4) . . . . no
C18 S6 C20 C19 121.1(3) . . . . no
Fe2 S6 C20 C19 23.0(3) . . . . no
F3 C29 S7 O4 48.9(4) . . . . no
F2 C29 S7 O4 170.3(3) . . . . no
F1 C29 S7 O4 -70.2(3) . . . . no
F3 C29 S7 O2 -69.8(3) . . . . no
F2 C29 S7 O2 51.5(3) . . . . no
F1 C29 S7 O2 171.1(3) . . . . no
F3 C29 S7 O3 171.7(3) . . . . no
F2 C29 S7 O3 -67.0(4) . . . . no
F1 C29 S7 O3 52.6(3) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126490
