#------------------------------------------------------------------------------
#$Date: 2022-06-09 02:00:02 +0300 (Thu, 09 Jun 2022) $
#$Revision: 275932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710454.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_7710454
loop_
_publ_author_name
'Riffel, Madeline N.'
'Siegel, Lukas'
'Oliver, Allen Grayson'
'Tsui, Emily Y.'
_publ_section_title
;
 Cluster Self-Assembly and Anion Binding by Metal Complexes of
 Non-Innocent Thiazolidinyl-Thiolate Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01339H
_journal_year                    2022
_chemical_formula_moiety         'C39 H54 Fe3 N9 S6, 3(C F3 O3 S)'
_chemical_formula_sum            'C42 H54 F9 Fe3 N9 O9 S9'
_chemical_formula_weight         1456.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-20 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                92.007(2)
_cell_angle_beta                 104.281(2)
_cell_angle_gamma                116.2180(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1614(6)
_cell_length_b                   12.5289(6)
_cell_length_c                   23.8236(12)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.17
_cell_volume                     3112.3(3)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021)'
_computing_data_collection       'Bruker APEX-4 (Bruker, 2021)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            72038
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_min         1.789
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_correction_T_min  0.7894
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al, 2015)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.126
_refine_diff_density_max         2.583
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         15452
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0736
_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)+(0.0646P)²+12.2934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11619
_reflns_number_total             15452
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01339h2.cif
_cod_data_source_block           ls_37_2_sq
_cod_database_code               7710454
_shelx_shelxl_version_number     2018/3
_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   0.828
_shelx_estimated_absorpt_t_max   0.877
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.74758(6) 0.11833(5) 0.27004(3) 0.01569(13) Uani 1 1 d . . . . .
Fe2 Fe 0.56356(6) 0.31801(7) 0.31031(3) 0.02571(17) Uani 1 1 d . . . . .
Fe3 Fe 0.80874(6) 0.42536(5) 0.20639(3) 0.01630(14) Uani 1 1 d . . . . .
S1 S 0.60423(11) 0.14891(12) 0.31155(5) 0.0273(3) Uani 1 1 d . . . . .
S2 S 0.57505(13) -0.21896(12) 0.12402(6) 0.0337(3) Uani 1 1 d . . . . .
S3 S 0.70338(11) 0.46813(10) 0.26688(5) 0.0224(2) Uani 1 1 d . . . . .
S4 S 0.12156(11) 0.16358(12) 0.26053(6) 0.0330(3) Uani 1 1 d . . . . .
S5 S 0.88732(10) 0.28604(9) 0.23639(4) 0.0172(2) Uani 1 1 d . . . . .
S6 S 0.56191(12) 0.37355(11) 0.01343(5) 0.0269(3) Uani 1 1 d . . . . .
N1 N 0.8082(3) -0.0157(3) 0.27037(15) 0.0160(7) Uani 1 1 d . . . . .
N2 N 0.8407(4) 0.1243(3) 0.36063(16) 0.0233(8) Uani 1 1 d . . . . .
N3 N 0.6255(3) -0.0145(3) 0.18815(16) 0.0190(7) Uani 1 1 d . . . . .
H3N H 0.592597 0.024363 0.156964 0.023 Uiso 1 1 calc R U . . .
N4 N 0.4584(4) 0.2903(3) 0.37094(16) 0.0210(8) Uani 1 1 d . . . . .
N5 N 0.6970(4) 0.4324(4) 0.39059(16) 0.0229(8) Uani 1 1 d . . . . .
N6 N 0.3618(3) 0.2284(3) 0.25646(16) 0.0205(8) Uani 1 1 d . . . . .
H6N H 0.352751 0.172478 0.222667 0.025 Uiso 1 1 calc R U . . .
N7 N 0.8483(3) 0.5569(3) 0.15056(15) 0.0183(7) Uani 1 1 d . . . . .
N8 N 1.0094(3) 0.5483(3) 0.24038(15) 0.0181(7) Uani 1 1 d . . . . .
N9 N 0.6526(3) 0.3441(3) 0.12285(15) 0.0181(7) Uani 1 1 d . . . . .
H9N H 0.572586 0.284140 0.130736 0.022 Uiso 1 1 calc R U . . .
C1 C 0.8811(4) -0.0239(4) 0.32153(18) 0.0191(9) Uani 1 1 d . . . . .
C2 C 0.9363(4) -0.0988(4) 0.3234(2) 0.0248(10) Uani 1 1 d . . . . .
H2 H 0.987964 -0.103210 0.359455 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9146(4) -0.1687(4) 0.2709(2) 0.0261(10) Uani 1 1 d . . . . .
H3 H 0.954028 -0.219363 0.270746 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8360(5) -0.1637(4) 0.2195(2) 0.0254(10) Uani 1 1 d . . . . .
H4 H 0.817411 -0.213334 0.183890 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7842(4) -0.0843(4) 0.22089(18) 0.0187(8) Uani 1 1 d . . . . .
C6 C 0.8873(4) 0.0512(4) 0.37327(19) 0.0249(10) Uani 1 1 d . . . . .
C7 C 0.8185(5) 0.1911(5) 0.4045(2) 0.0304(11) Uani 1 1 d . . . . .
H7A H 0.863514 0.278797 0.403835 0.037 Uiso 1 1 calc R U . . .
H7B H 0.850757 0.176314 0.444249 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6747(5) 0.1466(5) 0.3888(2) 0.0327(11) Uani 1 1 d . . . . .
H8A H 0.657287 0.198021 0.414140 0.039 Uiso 1 1 calc R U . . .
H8B H 0.632933 0.063200 0.396801 0.039 Uiso 1 1 calc R U . . .
C9 C 0.9386(6) 0.0301(7) 0.4338(2) 0.0447(15) Uani 1 1 d . . . . .
H9A H 0.966687 0.101639 0.462594 0.067 Uiso 1 1 calc R U . . .
H9B H 1.011338 0.014696 0.435032 0.067 Uiso 1 1 calc R U . . .
H9C H 0.871012 -0.039739 0.443231 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6961(4) -0.0701(4) 0.16724(19) 0.0215(9) Uani 1 1 d . . . . .
C11 C 0.4505(5) -0.2214(5) 0.1537(2) 0.0373(12) Uani 1 1 d . . . . .
H11A H 0.383422 -0.214337 0.123144 0.045 Uiso 1 1 calc R U . . .
H11B H 0.410256 -0.297379 0.169089 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5177(4) -0.1131(4) 0.2032(2) 0.0254(10) Uani 1 1 d . . . . .
H12A H 0.456070 -0.084981 0.208681 0.030 Uiso 1 1 calc R U . . .
H12B H 0.550572 -0.136645 0.240417 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7737(5) 0.0066(5) 0.1288(2) 0.0289(10) Uani 1 1 d . . . . .
H13A H 0.816697 -0.034087 0.114546 0.043 Uiso 1 1 calc R U . . .
H13B H 0.837925 0.085556 0.152014 0.043 Uiso 1 1 calc R U . . .
H13C H 0.716160 0.017369 0.095331 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5220(5) 0.3450(4) 0.4274(2) 0.0256(10) Uani 1 1 d . . . . .
C15 C 0.4602(6) 0.3245(5) 0.4704(2) 0.0383(13) Uani 1 1 d . . . . .
H15 H 0.505484 0.362535 0.510083 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3282(6) 0.2456(6) 0.4535(3) 0.0503(17) Uani 1 1 d . . . . .
H16 H 0.282730 0.228833 0.481960 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2644(5) 0.1922(6) 0.3955(3) 0.0420(14) Uani 1 1 d . . . . .
H17 H 0.174721 0.139759 0.383418 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3340(4) 0.2169(4) 0.3551(2) 0.0237(9) Uani 1 1 d . . . . .
C19 C 0.6611(5) 0.4299(4) 0.4371(2) 0.0259(10) Uani 1 1 d . . . . .
C20 C 0.8263(4) 0.5143(4) 0.3882(2) 0.0265(10) Uani 1 1 d . . . . .
H20A H 0.874432 0.468491 0.386443 0.032 Uiso 1 1 calc R U . . .
H20B H 0.872979 0.576413 0.424024 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8168(5) 0.5743(4) 0.3343(2) 0.0273(10) Uani 1 1 d . . . . .
H21A H 0.902706 0.615928 0.328355 0.033 Uiso 1 1 calc R U . . .
H21B H 0.789751 0.636144 0.341278 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7417(5) 0.5016(5) 0.4972(2) 0.0349(12) Uani 1 1 d . . . . .
H22A H 0.691590 0.527974 0.515110 0.052 Uiso 1 1 calc R U . . .
H22B H 0.817564 0.572304 0.493890 0.052 Uiso 1 1 calc R U . . .
H22C H 0.768657 0.451251 0.521709 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2743(4) 0.1566(4) 0.2901(2) 0.0218(9) Uani 1 1 d . . . . .
C24 C 0.1866(8) 0.2690(9) 0.2143(5) 0.096(4) Uani 1 1 d . . . . .
H24A H 0.151821 0.228002 0.172910 0.115 Uiso 1 1 calc R U . . .
H24B H 0.162467 0.334414 0.216908 0.115 Uiso 1 1 calc R U . . .
C25 C 0.3238(6) 0.3187(6) 0.2327(3) 0.0460(15) Uani 1 1 d . . . . .
H25A H 0.361464 0.390782 0.263301 0.055 Uiso 1 1 calc R U . . .
H25B H 0.357265 0.343982 0.198943 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2515(5) 0.0274(4) 0.2840(2) 0.0267(10) Uani 1 1 d . . . . .
H26A H 0.209816 -0.010759 0.242684 0.040 Uiso 1 1 calc R U . . .
H26B H 0.196151 -0.016702 0.307761 0.040 Uiso 1 1 calc R U . . .
H26C H 0.333625 0.025951 0.297525 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9682(4) 0.6522(4) 0.16507(19) 0.0192(8) Uani 1 1 d . . . . .
C28 C 0.9951(4) 0.7456(4) 0.1327(2) 0.0231(9) Uani 1 1 d . . . . .
H28 H 1.078756 0.811819 0.142442 0.028 Uiso 1 1 calc R U . . .
C29 C 0.8981(5) 0.7409(4) 0.0860(2) 0.0257(10) Uani 1 1 d . . . . .
H29 H 0.914664 0.805517 0.064188 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7774(4) 0.6427(4) 0.0710(2) 0.0240(9) Uani 1 1 d . . . . .
H30 H 0.710551 0.638240 0.038788 0.029 Uiso 1 1 calc R U . . .
C31 C 0.7562(4) 0.5499(4) 0.10461(18) 0.0183(8) Uani 1 1 d . . . . .
C32 C 1.0603(4) 0.6401(4) 0.21541(19) 0.0182(8) Uani 1 1 d . . . . .
C33 C 1.0904(4) 0.5155(4) 0.28523(19) 0.0210(9) Uani 1 1 d . . . . .
H33A H 1.134725 0.578989 0.320498 0.025 Uiso 1 1 calc R U . . .
H33B H 1.156278 0.509011 0.269947 0.025 Uiso 1 1 calc R U . . .
C34 C 1.0080(4) 0.3951(4) 0.30166(18) 0.0203(9) Uani 1 1 d . . . . .
H34A H 0.964217 0.408549 0.329039 0.024 Uiso 1 1 calc R U . . .
H34B H 1.063735 0.361392 0.322111 0.024 Uiso 1 1 calc R U . . .
C35 C 1.2000(4) 0.7263(4) 0.2328(2) 0.0256(10) Uani 1 1 d . . . . .
H35A H 1.248323 0.682140 0.229985 0.038 Uiso 1 1 calc R U . . .
H35B H 1.226988 0.767016 0.273282 0.038 Uiso 1 1 calc R U . . .
H35C H 1.216363 0.786339 0.206482 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6275(4) 0.4360(4) 0.09304(18) 0.0198(9) Uani 1 1 d . . . . .
C37 C 0.6028(5) 0.2504(5) 0.0217(2) 0.0294(11) Uani 1 1 d . . . . .
H37A H 0.524947 0.172568 0.016285 0.035 Uiso 1 1 calc R U . . .
H37B H 0.646785 0.244891 -0.007324 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6917(4) 0.2820(4) 0.0841(2) 0.0238(9) Uani 1 1 d . . . . .
H38A H 0.687624 0.207493 0.098396 0.029 Uiso 1 1 calc R U . . .
H38B H 0.781151 0.335015 0.084494 0.029 Uiso 1 1 calc R U . . .
C39 C 0.5339(4) 0.4633(4) 0.1139(2) 0.0226(9) Uani 1 1 d . . . . .
H39A H 0.517130 0.521742 0.091805 0.034 Uiso 1 1 calc R U . . .
H39B H 0.570177 0.497048 0.155810 0.034 Uiso 1 1 calc R U . . .
H39C H 0.453560 0.388785 0.107511 0.034 Uiso 1 1 calc R U . . .
S7 S 0.34887(11) 0.05092(11) 0.11394(5) 0.0246(2) Uani 1 1 d . . . . .
F1 F 0.1280(4) 0.0403(5) 0.0615(2) 0.0763(14) Uani 1 1 d . . . . .
F2 F 0.2661(4) 0.1090(4) 0.01307(15) 0.0575(10) Uani 1 1 d . . . . .
F3 F 0.1717(5) -0.0796(4) 0.01718(19) 0.0919(17) Uani 1 1 d . . . . .
O1 O 0.4398(4) 0.0313(4) 0.09204(17) 0.0393(9) Uani 1 1 d . . . . .
O2 O 0.2827(4) -0.0374(4) 0.14662(18) 0.0413(10) Uani 1 1 d . . . . .
O3 O 0.3951(4) 0.1736(3) 0.13985(16) 0.0379(9) Uani 1 1 d . . . . .
C40 C 0.2226(6) 0.0294(6) 0.0480(3) 0.0449(15) Uani 1 1 d . . . . .
S8 S 0.15687(12) 0.78935(12) 0.42232(6) 0.0310(3) Uani 1 1 d . . . . .
F4 F 0.4026(6) 0.8601(7) 0.4656(4) 0.081(2) Uani 0.661(8) 1 d . U P A 1
F5 F 0.3462(6) 0.9743(7) 0.5018(2) 0.064(2) Uani 0.661(8) 1 d . U P A 1
F6 F 0.3674(7) 0.9760(9) 0.4143(3) 0.064(2) Uani 0.661(8) 1 d . U P A 1
F4A F 0.3308(17) 0.9951(18) 0.4241(8) 0.077(4) Uani 0.339(8) 1 d . U P A 2
F5A F 0.3889(12) 0.8519(15) 0.4175(7) 0.082(3) Uani 0.339(8) 1 d . U P A 2
F6A F 0.3747(13) 0.8963(16) 0.4976(6) 0.071(3) Uani 0.339(8) 1 d . U P A 2
O4 O 0.1528(5) 0.6912(5) 0.4513(3) 0.0818(19) Uani 1 1 d . . . . .
O5 O 0.0918(5) 0.8465(6) 0.44222(18) 0.0649(15) Uani 1 1 d . . . . .
O6 O 0.1313(4) 0.7711(4) 0.35949(16) 0.0396(9) Uani 1 1 d . . . . .
C41 C 0.3234(6) 0.9039(7) 0.4485(3) 0.0579(17) Uani 1 1 d . U . . .
S9 S 0.5210(3) 0.6541(3) 0.31981(18) 0.0523(8) Uani 0.732(5) 1 d D U P B 1
F7 F 0.3817(5) 0.6773(6) 0.3805(3) 0.0676(17) Uani 0.732(5) 1 d D U P B 1
F8 F 0.5841(6) 0.7994(6) 0.4154(3) 0.0751(19) Uani 0.732(5) 1 d D U P B 1
F9 F 0.4711(5) 0.8305(5) 0.3394(2) 0.0524(13) Uani 0.732(5) 1 d D U P B 1
O7 O 0.4135(7) 0.6121(9) 0.2668(4) 0.0534(18) Uani 0.732(5) 1 d D U P B 1
O8 O 0.6425(7) 0.7418(7) 0.3134(4) 0.0656(19) Uani 0.732(5) 1 d D U P B 1
O9 O 0.5223(6) 0.5682(6) 0.3565(4) 0.0639(18) Uani 0.732(5) 1 d D U P B 1
C42 C 0.4855(9) 0.7464(10) 0.3666(4) 0.0558(17) Uani 0.732(5) 1 d D U P B 1
S9A S 0.5051(8) 0.6178(8) 0.2928(4) 0.0529(16) Uani 0.268(5) 1 d D U P B 2
F7A F 0.4064(16) 0.6148(18) 0.3756(8) 0.081(4) Uani 0.268(5) 1 d D U P B 2
F8A F 0.6144(15) 0.7210(17) 0.4011(7) 0.081(3) Uani 0.268(5) 1 d D U P B 2
F9A F 0.5182(18) 0.8014(15) 0.3470(8) 0.070(3) Uani 0.268(5) 1 d D U P B 2
O7A O 0.3812(19) 0.595(3) 0.2546(11) 0.057(4) Uani 0.268(5) 1 d D U P B 2
O8A O 0.6184(15) 0.7090(16) 0.2823(9) 0.052(3) Uani 0.268(5) 1 d D U P B 2
O9A O 0.5127(13) 0.5167(13) 0.3188(8) 0.038(3) Uani 0.268(5) 1 d D U P B 2
C42A C 0.5032(17) 0.6962(19) 0.3601(8) 0.060(2) Uani 0.268(5) 1 d D U P B 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 73.77(14) . . ?
N1 Fe1 N3 73.04(13) . . ?
N2 Fe1 N3 139.92(15) . . ?
N1 Fe1 S1 133.91(10) . . ?
N2 Fe1 S1 82.37(11) . . ?
N3 Fe1 S1 105.48(10) . . ?
N1 Fe1 S5 108.84(10) . . ?
N2 Fe1 S5 108.22(11) . . ?
N3 Fe1 S5 103.30(10) . . ?
S1 Fe1 S5 115.95(5) . . ?
N4 Fe2 N5 74.15(15) . . ?
N4 Fe2 N6 75.25(14) . . ?
N5 Fe2 N6 145.52(15) . . ?
N4 Fe2 S1 101.95(11) . . ?
N5 Fe2 S1 102.22(11) . . ?
N6 Fe2 S1 99.29(11) . . ?
N4 Fe2 S3 143.95(11) . . ?
N5 Fe2 S3 83.36(11) . . ?
N6 Fe2 S3 113.84(10) . . ?
S1 Fe2 S3 110.22(5) . . ?
N7 Fe3 N8 73.90(14) . . ?
N7 Fe3 N9 73.43(13) . . ?
N8 Fe3 N9 141.50(14) . . ?
N7 Fe3 S3 107.38(11) . . ?
N8 Fe3 S3 107.94(10) . . ?
N9 Fe3 S3 100.83(10) . . ?
N7 Fe3 S5 135.21(11) . . ?
N8 Fe3 S5 80.50(10) . . ?
N9 Fe3 S5 109.81(10) . . ?
S3 Fe3 S5 115.28(4) . . ?
C8 S1 Fe1 99.39(18) . . ?
C8 S1 Fe2 106.67(18) . . ?
Fe1 S1 Fe2 127.18(6) . . ?
C11 S2 C10 93.5(2) . . ?
C21 S3 Fe3 111.91(17) . . ?
C21 S3 Fe2 98.68(16) . . ?
Fe3 S3 Fe2 122.65(5) . . ?
C24 S4 C23 92.5(3) . . ?
C34 S5 Fe1 107.29(15) . . ?
C34 S5 Fe3 91.54(15) . . ?
Fe1 S5 Fe3 115.25(5) . . ?
C37 S6 C36 94.1(2) . . ?
C5 N1 C1 120.4(4) . . ?
C5 N1 Fe1 120.7(3) . . ?
C1 N1 Fe1 118.7(3) . . ?
C6 N2 C7 123.1(4) . . ?
C6 N2 Fe1 119.1(3) . . ?
C7 N2 Fe1 116.1(3) . . ?
C10 N3 C12 106.7(3) . . ?
C10 N3 Fe1 111.1(3) . . ?
C12 N3 Fe1 107.0(3) . . ?
C10 N3 H3N 110.6 . . ?
C12 N3 H3N 110.6 . . ?
Fe1 N3 H3N 110.6 . . ?
C18 N4 C14 120.6(4) . . ?
C18 N4 Fe2 120.9(3) . . ?
C14 N4 Fe2 118.5(3) . . ?
C19 N5 C20 123.4(4) . . ?
C19 N5 Fe2 120.0(3) . . ?
C20 N5 Fe2 116.5(3) . . ?
C25 N6 C23 109.6(4) . . ?
C25 N6 Fe2 110.2(3) . . ?
C23 N6 Fe2 112.1(3) . . ?
C25 N6 H6N 108.3 . . ?
C23 N6 H6N 108.3 . . ?
Fe2 N6 H6N 108.3 . . ?
C31 N7 C27 121.1(4) . . ?
C31 N7 Fe3 120.6(3) . . ?
C27 N7 Fe3 118.3(3) . . ?
C32 N8 C33 120.4(4) . . ?
C32 N8 Fe3 119.8(3) . . ?
C33 N8 Fe3 119.0(3) . . ?
C38 N9 C36 108.7(3) . . ?
C38 N9 Fe3 107.9(3) . . ?
C36 N9 Fe3 112.0(2) . . ?
C38 N9 H9N 109.4 . . ?
C36 N9 H9N 109.4 . . ?
Fe3 N9 H9N 109.4 . . ?
N1 C1 C2 121.5(4) . . ?
N1 C1 C6 112.8(4) . . ?
C2 C1 C6 125.7(4) . . ?
C1 C2 C3 118.3(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C10 114.9(4) . . ?
C4 C5 C10 123.9(4) . . ?
N2 C6 C1 114.8(4) . . ?
N2 C6 C9 126.5(4) . . ?
C1 C6 C9 118.6(4) . . ?
N2 C7 C8 107.0(4) . . ?
N2 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
N2 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 S1 112.6(3) . . ?
C7 C8 H8A 109.1 . . ?
S1 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
S1 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C5 107.9(3) . . ?
N3 C10 C13 111.5(4) . . ?
C5 C10 C13 110.4(4) . . ?
N3 C10 S2 106.7(3) . . ?
C5 C10 S2 110.4(3) . . ?
C13 C10 S2 109.8(3) . . ?
C12 C11 S2 105.5(3) . . ?
C12 C11 H11A 110.6 . . ?
S2 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
S2 C11 H11B 110.6 . . ?
H11A C11 H11B 108.8 . . ?
N3 C12 C11 109.3(4) . . ?
N3 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 C15 121.6(5) . . ?
N4 C14 C19 113.5(4) . . ?
C15 C14 C19 124.9(5) . . ?
C14 C15 C16 117.7(5) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 118.6(5) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N4 C18 C17 121.6(5) . . ?
N4 C18 C23 115.4(4) . . ?
C17 C18 C23 123.0(4) . . ?
N5 C19 C14 113.4(4) . . ?
N5 C19 C22 127.3(5) . . ?
C14 C19 C22 119.3(4) . . ?
N5 C20 C21 109.3(4) . . ?
N5 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
N5 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C20 C21 S3 113.5(3) . . ?
C20 C21 H21A 108.9 . . ?
S3 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
S3 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C26 111.4(4) . . ?
N6 C23 C18 108.4(3) . . ?
C26 C23 C18 110.5(4) . . ?
N6 C23 S4 106.7(3) . . ?
C26 C23 S4 110.8(3) . . ?
C18 C23 S4 109.0(3) . . ?
C25 C24 S4 109.0(5) . . ?
C25 C24 H24A 109.9 . . ?
S4 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
S4 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C24 C25 N6 110.5(5) . . ?
C24 C25 H25A 109.5 . . ?
N6 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C27 C28 120.1(4) . . ?
N7 C27 C32 113.2(4) . . ?
C28 C27 C32 126.6(4) . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 118.2(4) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
N7 C31 C30 121.2(4) . . ?
N7 C31 C36 115.0(4) . . ?
C30 C31 C36 123.8(4) . . ?
N8 C32 C27 114.4(4) . . ?
N8 C32 C35 124.2(4) . . ?
C27 C32 C35 121.3(4) . . ?
N8 C33 C34 109.7(3) . . ?
N8 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
N8 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 S5 111.6(3) . . ?
C33 C34 H34A 109.3 . . ?
S5 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
S5 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N9 C36 C39 112.1(4) . . ?
N9 C36 C31 107.6(3) . . ?
C39 C36 C31 110.8(4) . . ?
N9 C36 S6 106.2(3) . . ?
C39 C36 S6 110.4(3) . . ?
C31 C36 S6 109.6(3) . . ?
C38 C37 S6 104.9(3) . . ?
C38 C37 H37A 110.8 . . ?
S6 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
S6 C37 H37B 110.8 . . ?
H37A C37 H37B 108.8 . . ?
N9 C38 C37 109.5(4) . . ?
N9 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
N9 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 S7 O2 114.5(2) . . ?
O3 S7 O1 113.7(2) . . ?
O2 S7 O1 115.8(2) . . ?
O3 S7 C40 103.2(3) . . ?
O2 S7 C40 103.4(3) . . ?
O1 S7 C40 104.0(3) . . ?
F3 C40 F1 106.8(5) . . ?
F3 C40 F2 107.6(5) . . ?
F1 C40 F2 108.1(5) . . ?
F3 C40 S7 111.3(5) . . ?
F1 C40 S7 111.0(4) . . ?
F2 C40 S7 111.8(4) . . ?
O4 S8 O5 112.8(4) . . ?
O4 S8 O6 117.3(3) . . ?
O5 S8 O6 113.7(3) . . ?
O4 S8 C41 104.5(3) . . ?
O5 S8 C41 102.8(4) . . ?
O6 S8 C41 103.6(3) . . ?
F6A C41 F4A 131.7(14) . . ?
F6 C41 F4 106.1(8) . . ?
F6 C41 F5 107.4(8) . . ?
F4 C41 F5 100.2(7) . . ?
F6A C41 F5A 95.8(13) . . ?
F4A C41 F5A 104.0(12) . . ?
F6A C41 S8 111.6(8) . . ?
F6 C41 S8 117.7(5) . . ?
F4A C41 S8 106.5(9) . . ?
F4 C41 S8 113.5(6) . . ?
F5 C41 S8 110.4(5) . . ?
F5A C41 S8 102.3(7) . . ?
O9 S9 O8 117.8(5) . . ?
O9 S9 O7 116.7(5) . . ?
O8 S9 O7 114.7(6) . . ?
O9 S9 C42 98.7(5) . . ?
O8 S9 C42 101.7(5) . . ?
O7 S9 C42 102.7(5) . . ?
F7 C42 F9 110.7(9) . . ?
F7 C42 F8 109.4(8) . . ?
F9 C42 F8 108.6(8) . . ?
F7 C42 S9 109.4(8) . . ?
F9 C42 S9 110.1(7) . . ?
F8 C42 S9 108.6(8) . . ?
O8A S9A O7A 118.4(14) . . ?
O8A S9A O9A 118.2(10) . . ?
O7A S9A O9A 116.8(13) . . ?
O8A S9A C42A 100.7(11) . . ?
O7A S9A C42A 98.9(14) . . ?
O9A S9A C42A 96.1(10) . . ?
F9A C42A F7A 127(2) . . ?
F9A C42A F8A 104.5(17) . . ?
F7A C42A F8A 109.2(16) . . ?
F9A C42A S9A 104.0(14) . . ?
F7A C42A S9A 104.9(15) . . ?
F8A C42A S9A 105.5(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.112(4) . ?
Fe1 N2 2.157(4) . ?
Fe1 N3 2.223(3) . ?
Fe1 S1 2.3618(13) . ?
Fe1 S5 2.3623(12) . ?
Fe2 N4 2.096(4) . ?
Fe2 N5 2.137(4) . ?
Fe2 N6 2.200(4) . ?
Fe2 S1 2.3785(15) . ?
Fe2 S3 2.3828(13) . ?
Fe3 N7 2.118(4) . ?
Fe3 N8 2.144(3) . ?
Fe3 N9 2.211(3) . ?
Fe3 S3 2.3387(13) . ?
Fe3 S5 2.3865(12) . ?
S1 C8 1.835(5) . ?
S2 C11 1.813(6) . ?
S2 C10 1.843(5) . ?
S3 C21 1.840(5) . ?
S4 C24 1.787(8) . ?
S4 C23 1.859(5) . ?
S5 C34 1.842(4) . ?
S6 C37 1.821(5) . ?
S6 C36 1.856(4) . ?
N1 C5 1.323(5) . ?
N1 C1 1.355(5) . ?
N2 C6 1.283(6) . ?
N2 C7 1.463(6) . ?
N3 C10 1.478(6) . ?
N3 C12 1.485(6) . ?
N3 H3N 1.0000 . ?
N4 C18 1.320(6) . ?
N4 C14 1.354(6) . ?
N5 C19 1.285(6) . ?
N5 C20 1.467(6) . ?
N6 C25 1.480(7) . ?
N6 C23 1.487(5) . ?
N6 H6N 1.0000 . ?
N7 C31 1.327(5) . ?
N7 C27 1.362(5) . ?
N8 C32 1.289(6) . ?
N8 C33 1.466(5) . ?
N9 C38 1.477(6) . ?
N9 C36 1.478(6) . ?
N9 H9N 1.0000 . ?
C1 C2 1.372(7) . ?
C1 C6 1.490(6) . ?
C2 C3 1.398(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(6) . ?
C4 H4 0.9500 . ?
C5 C10 1.525(6) . ?
C6 C9 1.506(7) . ?
C7 C8 1.521(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.529(7) . ?
C11 C12 1.527(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.381(7) . ?
C14 C19 1.499(7) . ?
C15 C16 1.402(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(7) . ?
C17 H17 0.9500 . ?
C18 C23 1.541(6) . ?
C19 C22 1.501(6) . ?
C20 C21 1.517(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.511(6) . ?
C24 C25 1.437(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.385(6) . ?
C27 C32 1.488(6) . ?
C28 C29 1.386(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(6) . ?
C30 H30 0.9500 . ?
C31 C36 1.533(6) . ?
C32 C35 1.491(6) . ?
C33 C34 1.527(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C39 1.506(6) . ?
C37 C38 1.524(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
S7 O3 1.435(4) . ?
S7 O2 1.436(4) . ?
S7 O1 1.440(4) . ?
S7 C40 1.820(6) . ?
F1 C40 1.329(8) . ?
F2 C40 1.333(7) . ?
F3 C40 1.321(8) . ?
S8 O4 1.420(5) . ?
S8 O5 1.423(5) . ?
S8 O6 1.440(4) . ?
S8 C41 1.816(7) . ?
F4 C41 1.297(10) . ?
F5 C41 1.414(10) . ?
F6 C41 1.267(11) . ?
F4A C41 1.28(2) . ?
F5A C41 1.523(18) . ?
F6A C41 1.210(14) . ?
S9 O9 1.413(6) . ?
S9 O8 1.449(6) . ?
S9 O7 1.454(7) . ?
S9 C42 1.832(12) . ?
F7 C42 1.309(10) . ?
F8 C42 1.336(10) . ?
F9 C42 1.311(12) . ?
S9A O8A 1.437(13) . ?
S9A O7A 1.450(15) . ?
S9A O9A 1.458(12) . ?
S9A C42A 1.860(19) . ?
F7A C42A 1.320(17) . ?
F8A C42A 1.355(17) . ?
F9A C42A 1.309(19) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3N O1 1.00 2.14 3.058(5) 151.7 . yes
N6 H6N S7 1.00 2.94 3.924(4) 168.9 . yes
N6 H6N O3 1.00 2.16 3.003(5) 141.3 . yes
N9 H9N S7 1.00 2.91 3.841(4) 155.5 . yes
N9 H9N O3 1.00 2.06 3.051(5) 171.6 . yes
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
C5 N1 C1 C2 2.8(6) . . . . ?
Fe1 N1 C1 C2 -172.1(3) . . . . ?
C5 N1 C1 C6 -174.5(4) . . . . ?
Fe1 N1 C1 C6 10.7(5) . . . . ?
N1 C1 C2 C3 -0.7(6) . . . . ?
C6 C1 C2 C3 176.2(4) . . . . ?
C1 C2 C3 C4 -2.1(7) . . . . ?
C2 C3 C4 C5 2.8(7) . . . . ?
C1 N1 C5 C4 -2.0(6) . . . . ?
Fe1 N1 C5 C4 172.7(3) . . . . ?
C1 N1 C5 C10 177.3(4) . . . . ?
Fe1 N1 C5 C10 -8.0(5) . . . . ?
C3 C4 C5 N1 -0.7(7) . . . . ?
C3 C4 C5 C10 180.0(4) . . . . ?
C7 N2 C6 C1 169.7(4) . . . . ?
Fe1 N2 C6 C1 5.2(5) . . . . ?
C7 N2 C6 C9 -6.4(8) . . . . ?
Fe1 N2 C6 C9 -170.8(4) . . . . ?
N1 C1 C6 N2 -10.2(6) . . . . ?
C2 C1 C6 N2 172.7(4) . . . . ?
N1 C1 C6 C9 166.2(4) . . . . ?
C2 C1 C6 C9 -10.9(7) . . . . ?
C6 N2 C7 C8 -115.6(5) . . . . ?
Fe1 N2 C7 C8 49.3(5) . . . . ?
N2 C7 C8 S1 -50.8(5) . . . . ?
Fe1 S1 C8 C7 29.4(4) . . . . ?
Fe2 S1 C8 C7 -104.1(4) . . . . ?
C12 N3 C10 C5 -80.8(4) . . . . ?
Fe1 N3 C10 C5 35.5(4) . . . . ?
C12 N3 C10 C13 157.8(4) . . . . ?
Fe1 N3 C10 C13 -85.9(4) . . . . ?
C12 N3 C10 S2 37.9(4) . . . . ?
Fe1 N3 C10 S2 154.20(19) . . . . ?
N1 C5 C10 N3 -19.2(5) . . . . ?
C4 C5 C10 N3 160.1(4) . . . . ?
N1 C5 C10 C13 102.9(4) . . . . ?
C4 C5 C10 C13 -77.8(5) . . . . ?
N1 C5 C10 S2 -135.5(3) . . . . ?
C4 C5 C10 S2 43.8(5) . . . . ?
C11 S2 C10 N3 -16.7(3) . . . . ?
C11 S2 C10 C5 100.3(4) . . . . ?
C11 S2 C10 C13 -137.7(4) . . . . ?
C10 S2 C11 C12 -8.6(4) . . . . ?
C10 N3 C12 C11 -46.5(5) . . . . ?
Fe1 N3 C12 C11 -165.5(3) . . . . ?
S2 C11 C12 N3 32.5(5) . . . . ?
C18 N4 C14 C15 1.3(7) . . . . ?
Fe2 N4 C14 C15 -175.7(4) . . . . ?
C18 N4 C14 C19 -177.1(4) . . . . ?
Fe2 N4 C14 C19 5.9(5) . . . . ?
N4 C14 C15 C16 -0.7(9) . . . . ?
C19 C14 C15 C16 177.5(6) . . . . ?
C14 C15 C16 C17 -0.5(10) . . . . ?
C15 C16 C17 C18 1.1(10) . . . . ?
C14 N4 C18 C17 -0.7(8) . . . . ?
Fe2 N4 C18 C17 176.3(4) . . . . ?
C14 N4 C18 C23 -177.7(4) . . . . ?
Fe2 N4 C18 C23 -0.7(6) . . . . ?
C16 C17 C18 N4 -0.5(9) . . . . ?
C16 C17 C18 C23 176.3(6) . . . . ?
C20 N5 C19 C14 175.8(4) . . . . ?
Fe2 N5 C19 C14 -1.8(6) . . . . ?
C20 N5 C19 C22 -3.7(8) . . . . ?
Fe2 N5 C19 C22 178.7(4) . . . . ?
N4 C14 C19 N5 -2.6(6) . . . . ?
C15 C14 C19 N5 179.1(5) . . . . ?
N4 C14 C19 C22 176.9(4) . . . . ?
C15 C14 C19 C22 -1.4(8) . . . . ?
C19 N5 C20 C21 -132.5(5) . . . . ?
Fe2 N5 C20 C21 45.2(5) . . . . ?
N5 C20 C21 S3 -47.1(5) . . . . ?
Fe3 S3 C21 C20 -103.4(3) . . . . ?
Fe2 S3 C21 C20 27.1(4) . . . . ?
C25 N6 C23 C26 145.6(5) . . . . ?
Fe2 N6 C23 C26 -91.6(4) . . . . ?
C25 N6 C23 C18 -92.6(5) . . . . ?
Fe2 N6 C23 C18 30.1(4) . . . . ?
C25 N6 C23 S4 24.6(5) . . . . ?
Fe2 N6 C23 S4 147.4(2) . . . . ?
N4 C18 C23 N6 -19.9(6) . . . . ?
C17 C18 C23 N6 163.1(5) . . . . ?
N4 C18 C23 C26 102.4(5) . . . . ?
C17 C18 C23 C26 -74.6(6) . . . . ?
N4 C18 C23 S4 -135.7(4) . . . . ?
C17 C18 C23 S4 47.3(6) . . . . ?
C24 S4 C23 N6 -5.9(5) . . . . ?
C24 S4 C23 C26 -127.3(5) . . . . ?
C24 S4 C23 C18 110.9(5) . . . . ?
C23 S4 C24 C25 -14.8(8) . . . . ?
S4 C24 C25 N6 32.2(9) . . . . ?
C23 N6 C25 C24 -37.5(8) . . . . ?
Fe2 N6 C25 C24 -161.3(6) . . . . ?
C31 N7 C27 C28 1.8(6) . . . . ?
Fe3 N7 C27 C28 -174.4(3) . . . . ?
C31 N7 C27 C32 -176.2(4) . . . . ?
Fe3 N7 C27 C32 7.6(5) . . . . ?
N7 C27 C28 C29 0.6(7) . . . . ?
C32 C27 C28 C29 178.3(4) . . . . ?
C27 C28 C29 C30 -1.8(7) . . . . ?
C28 C29 C30 C31 0.7(7) . . . . ?
C27 N7 C31 C30 -2.9(7) . . . . ?
Fe3 N7 C31 C30 173.1(3) . . . . ?
C27 N7 C31 C36 178.6(4) . . . . ?
Fe3 N7 C31 C36 -5.3(5) . . . . ?
C29 C30 C31 N7 1.7(7) . . . . ?
C29 C30 C31 C36 180.0(4) . . . . ?
C33 N8 C32 C27 171.7(4) . . . . ?
Fe3 N8 C32 C27 2.1(5) . . . . ?
C33 N8 C32 C35 -6.1(6) . . . . ?
Fe3 N8 C32 C35 -175.6(3) . . . . ?
N7 C27 C32 N8 -6.3(5) . . . . ?
C28 C27 C32 N8 175.9(4) . . . . ?
N7 C27 C32 C35 171.6(4) . . . . ?
C28 C27 C32 C35 -6.2(7) . . . . ?
C32 N8 C33 C34 -172.6(4) . . . . ?
Fe3 N8 C33 C34 -3.0(5) . . . . ?
N8 C33 C34 S5 41.9(4) . . . . ?
Fe1 S5 C34 C33 -170.9(3) . . . . ?
Fe3 S5 C34 C33 -53.8(3) . . . . ?
C38 N9 C36 C39 154.0(4) . . . . ?
Fe3 N9 C36 C39 -86.9(3) . . . . ?
C38 N9 C36 C31 -83.9(4) . . . . ?
Fe3 N9 C36 C31 35.1(4) . . . . ?
C38 N9 C36 S6 33.4(4) . . . . ?
Fe3 N9 C36 S6 152.46(18) . . . . ?
N7 C31 C36 N9 -20.3(5) . . . . ?
C30 C31 C36 N9 161.3(4) . . . . ?
N7 C31 C36 C39 102.6(4) . . . . ?
C30 C31 C36 C39 -75.8(5) . . . . ?
N7 C31 C36 S6 -135.3(3) . . . . ?
C30 C31 C36 S6 46.2(5) . . . . ?
C37 S6 C36 N9 -11.6(3) . . . . ?
C37 S6 C36 C39 -133.3(3) . . . . ?
C37 S6 C36 C31 104.4(3) . . . . ?
C36 S6 C37 C38 -12.3(4) . . . . ?
C36 N9 C38 C37 -45.2(5) . . . . ?
Fe3 N9 C38 C37 -166.8(3) . . . . ?
S6 C37 C38 N9 34.1(4) . . . . ?
O3 S7 C40 F3 177.8(5) . . . . ?
O2 S7 C40 F3 -62.6(5) . . . . ?
O1 S7 C40 F3 58.8(5) . . . . ?
O3 S7 C40 F1 -63.4(5) . . . . ?
O2 S7 C40 F1 56.3(5) . . . . ?
O1 S7 C40 F1 177.6(4) . . . . ?
O3 S7 C40 F2 57.4(5) . . . . ?
O2 S7 C40 F2 177.0(5) . . . . ?
O1 S7 C40 F2 -61.6(5) . . . . ?
O4 S8 C41 F6A -29.2(14) . . . . ?
O5 S8 C41 F6A 88.9(13) . . . . ?
O6 S8 C41 F6A -152.5(13) . . . . ?
O4 S8 C41 F6 150.3(8) . . . . ?
O5 S8 C41 F6 -91.7(8) . . . . ?
O6 S8 C41 F6 26.9(9) . . . . ?
O4 S8 C41 F4A -178.9(11) . . . . ?
O5 S8 C41 F4A -60.9(12) . . . . ?
O6 S8 C41 F4A 57.7(12) . . . . ?
O4 S8 C41 F4 25.6(8) . . . . ?
O5 S8 C41 F4 143.6(7) . . . . ?
O6 S8 C41 F4 -97.8(7) . . . . ?
O4 S8 C41 F5 -86.0(7) . . . . ?
O5 S8 C41 F5 32.0(6) . . . . ?
O6 S8 C41 F5 150.6(6) . . . . ?
O4 S8 C41 F5A 72.3(8) . . . . ?
O5 S8 C41 F5A -169.7(7) . . . . ?
O6 S8 C41 F5A -51.1(8) . . . . ?
O9 S9 C42 F7 -54.1(7) . . . . ?
O8 S9 C42 F7 -175.1(7) . . . . ?
O7 S9 C42 F7 65.9(8) . . . . ?
O9 S9 C42 F9 -175.9(6) . . . . ?
O8 S9 C42 F9 63.1(7) . . . . ?
O7 S9 C42 F9 -55.9(7) . . . . ?
O9 S9 C42 F8 65.3(7) . . . . ?
O8 S9 C42 F8 -55.7(8) . . . . ?
O7 S9 C42 F8 -174.7(7) . . . . ?
O8A S9A C42A F9A 49.4(16) . . . . ?
O7A S9A C42A F9A -71.8(17) . . . . ?
O9A S9A C42A F9A 169.7(14) . . . . ?
O8A S9A C42A F7A -175.5(16) . . . . ?
O7A S9A C42A F7A 63.3(19) . . . . ?
O9A S9A C42A F7A -55.2(16) . . . . ?
O8A S9A C42A F8A -60.2(16) . . . . ?
O7A S9A C42A F8A 178.5(16) . . . . ?
O9A S9A C42A F8A 60.1(14) . . . . ?
