#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:45:10 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564959.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_1564959
loop_
_publ_author_name
'Rotärmel, Thomas'
'Becker, Jonathan'
'Schindler, Siegfried'
_publ_section_title
;
 Syntheses and investigation of metal complexes with macrocyclic
 polythioether ligands.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              70
_journal_page_last               85
_journal_paper_doi               10.1039/d1fd00062d
_journal_volume                  234
_journal_year                    2022
_chemical_formula_sum            'C28 H52 Fe3 I6 N4 S8'
_chemical_formula_weight         1630.16
_chemical_name_common            '[FeII(14-S₄)(MeCN)2][(FeI3)2(14-S₄)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.373(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8349(13)
_cell_length_b                   19.1835(12)
_cell_length_c                   15.1569(11)
_cell_measurement_reflns_used    9068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.42
_cell_volume                     5083.9(6)
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            124242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.576
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    4.842
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.203
_refine_diff_density_max         2.898
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         13139
_refine_ls_number_restraints     830
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0368P)²+27.7739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10253
_reflns_number_total             13139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1fd00062d2.cif
_cod_data_source_block           D20321
_cod_depositor_comments
'Adding full bibliography for 1564950--1564960.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564959
_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   0.225
_shelx_estimated_absorpt_t_max   0.440
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
I1 I 0.49522(2) 0.29924(2) 0.25016(2) 0.01635(7) Uani 1 1 d . . . . .
I2 I 1.07098(2) 0.15414(2) 0.65801(3) 0.03901(10) Uani 1 1 d . . . . .
I3 I 0.55417(2) 0.09785(2) 0.13670(2) 0.02885(8) Uani 1 1 d . . . . .
I4 I 0.41214(2) 0.09333(2) 0.34357(2) 0.02941(8) Uani 1 1 d . . . . .
I5 I 0.93910(2) 0.15013(2) 0.87105(2) 0.02730(8) Uani 1 1 d . . . . .
I6 I 1.00321(2) -0.05036(2) 0.74762(2) 0.01826(7) Uani 1 1 d . . . . .
Fe1 Fe 0.50921(4) 0.16374(3) 0.26857(5) 0.02083(14) Uani 1 1 d . . . . .
Fe2 Fe 0.97564(4) 0.08377(3) 0.73433(5) 0.02353(15) Uani 1 1 d . . . . .
S1 S 0.6153(2) 0.1598(2) 0.3996(2) 0.0181(5) Uani 0.716(4) 1 d D U P A 1
S2 S 0.72369(9) 0.14101(9) 0.72033(11) 0.0223(4) Uani 0.716(4) 1 d D U P A 1
S3 S 0.85234(16) 0.08076(19) 0.6234(2) 0.0183(5) Uani 0.716(4) 1 d D U P A 1
S4 S 0.78365(11) 0.10656(11) 0.34872(15) 0.0375(6) Uani 0.716(4) 1 d D U P A 1
C1 C 0.5809(4) 0.2063(5) 0.4913(4) 0.0218(15) Uani 0.716(4) 1 d D U P A 1
H1A H 0.568962 0.255099 0.472404 0.026 Uiso 0.716(4) 1 calc R U P A 1
H1AB H 0.532802 0.184169 0.500385 0.026 Uiso 0.716(4) 1 calc R U P A 1
C2 C 0.6373(4) 0.2065(4) 0.5796(4) 0.0171(13) Uani 0.716(4) 1 d D U P A 1
H2A H 0.615650 0.233210 0.624544 0.021 Uiso 0.716(4) 1 calc R U P A 1
H2AB H 0.684838 0.230072 0.571527 0.021 Uiso 0.716(4) 1 calc R U P A 1
C3 C 0.6563(4) 0.1335(4) 0.6146(5) 0.0235(14) Uani 0.716(4) 1 d D U P A 1
H3A H 0.679032 0.106350 0.570943 0.028 Uiso 0.716(4) 1 calc R U P A 1
H3AB H 0.609343 0.109362 0.623779 0.028 Uiso 0.716(4) 1 calc R U P A 1
C4 C 0.7560(5) 0.0516(4) 0.7396(5) 0.0261(10) Uani 0.716(4) 1 d D U P A 1
H4A H 0.795490 0.049805 0.795604 0.031 Uiso 0.716(4) 1 calc R U P A 1
H4AB H 0.712388 0.022600 0.749203 0.031 Uiso 0.716(4) 1 calc R U P A 1
C5 C 0.7880(5) 0.0209(4) 0.6662(5) 0.0261(10) Uani 0.716(4) 1 d D U P A 1
H5A H 0.745534 0.007802 0.616367 0.031 Uiso 0.716(4) 1 calc R U P A 1
H5AB H 0.816264 -0.022113 0.688071 0.031 Uiso 0.716(4) 1 calc R U P A 1
C6 C 0.8705(5) 0.0268(4) 0.5305(4) 0.0287(9) Uani 0.716(4) 1 d D U P A 1
H6A H 0.900594 -0.014659 0.555196 0.034 Uiso 0.716(4) 1 calc R U P A 1
H6AB H 0.821172 0.010276 0.494767 0.034 Uiso 0.716(4) 1 calc R U P A 1
C7 C 0.9143(4) 0.0668(4) 0.4685(4) 0.0287(9) Uani 0.716(4) 1 d D U P A 1
H7A H 0.917039 0.036585 0.416205 0.034 Uiso 0.716(4) 1 calc R U P A 1
H7AB H 0.967394 0.073924 0.501698 0.034 Uiso 0.716(4) 1 calc R U P A 1
C8 C 0.8822(5) 0.1385(5) 0.4321(5) 0.0287(9) Uani 0.716(4) 1 d D U P A 1
H8A H 0.916966 0.162614 0.398590 0.034 Uiso 0.716(4) 1 calc R U P A 1
H8AB H 0.871681 0.169111 0.480787 0.034 Uiso 0.716(4) 1 calc R U P A 1
C9 C 0.7363(4) 0.1872(4) 0.3197(5) 0.0328(11) Uani 0.716(4) 1 d D U P A 1
H9A H 0.774914 0.222161 0.310454 0.039 Uiso 0.716(4) 1 calc R U P A 1
H9AB H 0.700161 0.181367 0.261653 0.039 Uiso 0.716(4) 1 calc R U P A 1
C10 C 0.6935(4) 0.2154(4) 0.3866(5) 0.0328(11) Uani 0.716(4) 1 d D U P A 1
H10A H 0.673513 0.262244 0.367092 0.039 Uiso 0.716(4) 1 calc R U P A 1
H10B H 0.728839 0.220527 0.445479 0.039 Uiso 0.716(4) 1 calc R U P A 1
S1A S 0.6241(7) 0.1577(7) 0.3770(8) 0.053(3) Uani 0.284(4) 1 d D U P A 2
S2A S 0.8579(6) 0.1456(6) 0.4128(7) 0.095(3) Uani 0.284(4) 1 d D U P A 2
S3A S 0.8704(5) 0.0842(6) 0.6160(7) 0.0183(5) Uani 0.284(4) 1 d D U P A 2
S4A S 0.6290(5) 0.1035(4) 0.5869(5) 0.069(2) Uani 0.284(4) 1 d D U P A 2
C1A C 0.6899(11) 0.2291(9) 0.3646(13) 0.0328(11) Uani 0.284(4) 1 d D U P A 2
H1AA H 0.660593 0.272109 0.345058 0.039 Uiso 0.284(4) 1 calc R U P A 2
H1AC H 0.724497 0.238464 0.422932 0.039 Uiso 0.284(4) 1 calc R U P A 2
C2A C 0.7347(10) 0.2085(10) 0.2969(12) 0.0328(11) Uani 0.284(4) 1 d D U P A 2
H2AA H 0.775589 0.243622 0.298581 0.039 Uiso 0.284(4) 1 calc R U P A 2
H2AC H 0.700534 0.212261 0.237114 0.039 Uiso 0.284(4) 1 calc R U P A 2
C3A C 0.7725(9) 0.1365(9) 0.3020(10) 0.0328(11) Uani 0.284(4) 1 d D U P A 2
H3AA H 0.793311 0.126652 0.247361 0.039 Uiso 0.284(4) 1 calc R U P A 2
H3AC H 0.736039 0.099219 0.310013 0.039 Uiso 0.284(4) 1 calc R U P A 2
C4A C 0.8467(10) 0.0526(7) 0.4352(9) 0.0287(9) Uani 0.284(4) 1 d D U P A 2
H4AA H 0.792926 0.042238 0.438624 0.034 Uiso 0.284(4) 1 calc R U P A 2
H4AC H 0.860773 0.024038 0.386581 0.034 Uiso 0.284(4) 1 calc R U P A 2
C5A C 0.8977(10) 0.0371(9) 0.5217(9) 0.0287(9) Uani 0.284(4) 1 d D U P A 2
H5AA H 0.950760 0.049890 0.517878 0.034 Uiso 0.284(4) 1 calc R U P A 2
H5AC H 0.896649 -0.013626 0.533424 0.034 Uiso 0.284(4) 1 calc R U P A 2
C6A C 0.7952(11) 0.0270(10) 0.6450(14) 0.0261(10) Uani 0.284(4) 1 d D U P A 2
H6AA H 0.756492 0.017112 0.589987 0.031 Uiso 0.284(4) 1 calc R U P A 2
H6AC H 0.818297 -0.017821 0.668574 0.031 Uiso 0.284(4) 1 calc R U P A 2
C7A C 0.7554(10) 0.0613(11) 0.7165(12) 0.0261(10) Uani 0.284(4) 1 d D U P A 2
H7AA H 0.795412 0.074669 0.768867 0.031 Uiso 0.284(4) 1 calc R U P A 2
H7AC H 0.722606 0.025864 0.737507 0.031 Uiso 0.284(4) 1 calc R U P A 2
C8A C 0.7053(9) 0.1271(8) 0.6853(11) 0.0261(10) Uani 0.284(4) 1 d D U P A 2
H8AA H 0.737647 0.164727 0.668236 0.031 Uiso 0.284(4) 1 calc R U P A 2
H8AC H 0.681813 0.144234 0.735193 0.031 Uiso 0.284(4) 1 calc R U P A 2
C9A C 0.6210(17) 0.1984(8) 0.5542(12) 0.046(4) Uani 0.284(4) 1 d D U P A 2
H9AA H 0.593569 0.224224 0.594789 0.055 Uiso 0.284(4) 1 calc R U P A 2
H9AC H 0.672614 0.218926 0.559697 0.055 Uiso 0.284(4) 1 calc R U P A 2
C10A C 0.5802(14) 0.2039(13) 0.4637(11) 0.037(4) Uani 0.284(4) 1 d D U P A 2
H10C H 0.575192 0.253951 0.447587 0.044 Uiso 0.284(4) 1 calc R U P A 2
H10D H 0.528028 0.185308 0.460705 0.044 Uiso 0.284(4) 1 calc R U P A 2
Fe11 Fe 0.75242(3) 0.62440(3) 0.49739(4) 0.01131(11) Uani 1 1 d . . . . .
S11 S 0.81089(6) 0.58895(5) 0.38692(7) 0.01409(19) Uani 1 1 d . . . . .
S12 S 0.67141(6) 0.69031(5) 0.39860(7) 0.01453(19) Uani 1 1 d . . . . .
S13 S 0.69502(6) 0.65983(5) 0.60880(7) 0.01410(19) Uani 1 1 d . . . . .
S14 S 0.83303(6) 0.55906(5) 0.59688(7) 0.0147(2) Uani 1 1 d . . . . .
C11 C 0.8443(2) 0.6658(2) 0.3365(3) 0.0171(8) Uani 1 1 d . . . . .
H11A H 0.874679 0.695476 0.383976 0.021 Uiso 1 1 calc R U . . .
H11B H 0.877453 0.651871 0.294336 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7749(2) 0.7070(2) 0.2857(3) 0.0171(8) Uani 1 1 d . . . . .
H12A H 0.793342 0.740163 0.244668 0.020 Uiso 1 1 calc R U . . .
H12B H 0.740065 0.673837 0.247921 0.020 Uiso 1 1 calc R U . . .
C13 C 0.7284(2) 0.7481(2) 0.3430(3) 0.0174(8) Uani 1 1 d . . . . .
H13A H 0.694227 0.781179 0.304151 0.021 Uiso 1 1 calc R U . . .
H13B H 0.763575 0.775400 0.388905 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6339(3) 0.7476(2) 0.4756(3) 0.0198(9) Uani 1 1 d . . . . .
H14A H 0.673916 0.780664 0.504556 0.024 Uiso 1 1 calc R U . . .
H14B H 0.589956 0.774687 0.442598 0.024 Uiso 1 1 calc R U . . .
C15 C 0.6088(2) 0.7018(2) 0.5463(3) 0.0205(9) Uani 1 1 d . . . . .
H15A H 0.571667 0.666273 0.517200 0.025 Uiso 1 1 calc R U . . .
H15B H 0.584272 0.730253 0.587120 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6609(2) 0.5831(2) 0.6580(3) 0.0191(9) Uani 1 1 d . . . . .
H16A H 0.627694 0.597105 0.700218 0.023 Uiso 1 1 calc R U . . .
H16B H 0.630171 0.554043 0.610131 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7294(3) 0.5406(2) 0.7087(3) 0.0198(9) Uani 1 1 d . . . . .
H17A H 0.764408 0.572899 0.747887 0.024 Uiso 1 1 calc R U . . .
H17B H 0.710125 0.506871 0.748444 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7758(3) 0.5003(2) 0.6503(3) 0.0199(9) Uani 1 1 d . . . . .
H18A H 0.740524 0.473837 0.603548 0.024 Uiso 1 1 calc R U . . .
H18B H 0.809737 0.466495 0.688253 0.024 Uiso 1 1 calc R U . . .
C19 C 0.8731(3) 0.5023(2) 0.5209(3) 0.0182(8) Uani 1 1 d . . . . .
H19A H 0.917609 0.476377 0.554626 0.022 Uiso 1 1 calc R U . . .
H19B H 0.834210 0.468238 0.491869 0.022 Uiso 1 1 calc R U . . .
C20 C 0.8974(2) 0.5487(2) 0.4504(3) 0.0180(8) Uani 1 1 d . . . . .
H20A H 0.922899 0.520767 0.409987 0.022 Uiso 1 1 calc R U . . .
H20B H 0.933476 0.584911 0.479605 0.022 Uiso 1 1 calc R U . . .
N11 N 0.6839(2) 0.54735(18) 0.4617(2) 0.0159(7) Uani 1 1 d . . . . .
C21 C 0.6464(3) 0.5020(2) 0.4312(3) 0.0202(9) Uani 1 1 d . . . . .
C22 C 0.6009(3) 0.4431(3) 0.3913(4) 0.0305(11) Uani 1 1 d . . . . .
H22A H 0.562989 0.458943 0.339323 0.046 Uiso 1 1 calc R U . . .
H22B H 0.574692 0.422203 0.435866 0.046 Uiso 1 1 calc R U . . .
H22C H 0.634395 0.408264 0.371659 0.046 Uiso 1 1 calc R U . . .
N12 N 0.82167(19) 0.70101(18) 0.5314(2) 0.0156(7) Uani 1 1 d . . . . .
C23 C 0.9096(3) 0.8037(3) 0.5966(4) 0.0308(11) Uani 1 1 d . . . . .
H23A H 0.945079 0.814618 0.556676 0.046 Uiso 1 1 calc R U . . .
H23B H 0.938725 0.791015 0.656207 0.046 Uiso 1 1 calc R U . . .
H23C H 0.877814 0.844551 0.601828 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8610(3) 0.7457(2) 0.5595(3) 0.0206(9) Uani 1 1 d . . . . .
N31 N 0.7269(4) 0.9044(3) 0.4589(4) 0.0564(15) Uani 1 1 d . U . . .
C31 C 0.5969(4) 0.9645(3) 0.4001(4) 0.0531(16) Uani 1 1 d . U . . .
H31A H 0.599196 0.990525 0.345061 0.080 Uiso 1 1 calc R U . . .
H31B H 0.585361 0.996661 0.445933 0.080 Uiso 1 1 calc R U . . .
H31C H 0.556675 0.929045 0.387033 0.080 Uiso 1 1 calc R U . . .
C32 C 0.6697(4) 0.9311(3) 0.4331(4) 0.0453(14) Uani 1 1 d . U . . .
N41 N 0.7657(4) 0.3488(3) 0.5285(5) 0.0589(15) Uani 1 1 d . U . . .
C41 C 0.8745(5) 0.2853(4) 0.6325(7) 0.089(3) Uani 1 1 d . U . . .
H41A H 0.915289 0.275497 0.599489 0.134 Uiso 1 1 calc R U . . .
H41B H 0.855087 0.241422 0.652341 0.134 Uiso 1 1 calc R U . . .
H41C H 0.894714 0.314271 0.685138 0.134 Uiso 1 1 calc R U . . .
C42 C 0.8141(5) 0.3213(3) 0.5755(5) 0.0498(15) Uani 1 1 d . U . . .
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'
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'
I I -0.4742 1.8119 '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'
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
S1A Fe1 I3 98.8(3) . . ?
S1 Fe1 I3 107.39(7) . . ?
S1A Fe1 I1 100.0(3) . . ?
S1 Fe1 I1 99.12(10) . . ?
I3 Fe1 I1 115.74(3) . . ?
S1A Fe1 I4 103.2(3) . . ?
S1 Fe1 I4 95.88(8) . . ?
I3 Fe1 I4 114.16(3) . . ?
I1 Fe1 I4 119.95(3) . . ?
S3A Fe2 I2 98.8(2) . . ?
S3 Fe2 I2 106.14(7) . . ?
S3A Fe2 I6 100.0(3) . . ?
S3 Fe2 I6 99.00(9) . . ?
I2 Fe2 I6 114.38(3) . . ?
S3A Fe2 I5 108.6(2) . . ?
S3 Fe2 I5 102.76(7) . . ?
I2 Fe2 I5 112.58(3) . . ?
I6 Fe2 I5 119.23(3) . . ?
C10 S1 C1 100.1(4) . . ?
C10 S1 Fe1 112.5(3) . . ?
C1 S1 Fe1 105.9(3) . . ?
C3 S2 C4 101.7(4) . . ?
C6 S3 C5 97.8(4) . . ?
C6 S3 Fe2 105.4(3) . . ?
C5 S3 Fe2 107.9(3) . . ?
C9 S4 C8 101.5(4) . . ?
C2 C1 S1 113.9(5) . . ?
C2 C1 H1A 108.8 . . ?
S1 C1 H1A 108.8 . . ?
C2 C1 H1AB 108.8 . . ?
S1 C1 H1AB 108.8 . . ?
H1A C1 H1AB 107.7 . . ?
C1 C2 C3 111.9(6) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2AB 109.2 . . ?
C3 C2 H2AB 109.2 . . ?
H2A C2 H2AB 107.9 . . ?
C2 C3 S2 107.5(5) . . ?
C2 C3 H3A 110.2 . . ?
S2 C3 H3A 110.2 . . ?
C2 C3 H3AB 110.2 . . ?
S2 C3 H3AB 110.2 . . ?
H3A C3 H3AB 108.5 . . ?
C5 C4 S2 114.5(4) . . ?
C5 C4 H4A 108.6 . . ?
S2 C4 H4A 108.6 . . ?
C5 C4 H4AB 108.6 . . ?
S2 C4 H4AB 108.6 . . ?
H4A C4 H4AB 107.6 . . ?
C4 C5 S3 112.4(5) . . ?
C4 C5 H5A 109.1 . . ?
S3 C5 H5A 109.1 . . ?
C4 C5 H5AB 109.1 . . ?
S3 C5 H5AB 109.1 . . ?
H5A C5 H5AB 107.9 . . ?
C7 C6 S3 112.1(5) . . ?
C7 C6 H6A 109.2 . . ?
S3 C6 H6A 109.2 . . ?
C7 C6 H6AB 109.2 . . ?
S3 C6 H6AB 109.2 . . ?
H6A C6 H6AB 107.9 . . ?
C6 C7 C8 117.6(6) . . ?
C6 C7 H7A 107.9 . . ?
C8 C7 H7A 107.9 . . ?
C6 C7 H7AB 107.9 . . ?
C8 C7 H7AB 107.9 . . ?
H7A C7 H7AB 107.2 . . ?
C7 C8 S4 99.6(5) . . ?
C7 C8 H8A 111.9 . . ?
S4 C8 H8A 111.9 . . ?
C7 C8 H8AB 111.9 . . ?
S4 C8 H8AB 111.9 . . ?
H8A C8 H8AB 109.6 . . ?
C10 C9 S4 115.5(5) . . ?
C10 C9 H9A 108.4 . . ?
S4 C9 H9A 108.4 . . ?
C10 C9 H9AB 108.4 . . ?
S4 C9 H9AB 108.4 . . ?
H9A C9 H9AB 107.5 . . ?
C9 C10 S1 111.9(6) . . ?
C9 C10 H10A 109.2 . . ?
S1 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
S1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C1A S1A C10A 94.7(10) . . ?
C1A S1A Fe1 112.1(9) . . ?
C10A S1A Fe1 92.3(8) . . ?
C4A S2A C3A 88.7(8) . . ?
C5A S3A C6A 102.1(9) . . ?
C5A S3A Fe2 107.5(7) . . ?
C6A S3A Fe2 109.1(9) . . ?
C8A S4A C9A 88.9(8) . . ?
C2A C1A S1A 108.4(12) . . ?
C2A C1A H1AA 110.0 . . ?
S1A C1A H1AA 110.0 . . ?
C2A C1A H1AC 110.0 . . ?
S1A C1A H1AC 110.0 . . ?
H1AA C1A H1AC 108.4 . . ?
C1A C2A C3A 120.1(13) . . ?
C1A C2A H2AA 107.3 . . ?
C3A C2A H2AA 107.3 . . ?
C1A C2A H2AC 107.3 . . ?
C3A C2A H2AC 107.3 . . ?
H2AA C2A H2AC 106.9 . . ?
C2A C3A S2A 102.3(11) . . ?
C2A C3A H3AA 111.3 . . ?
S2A C3A H3AA 111.3 . . ?
C2A C3A H3AC 111.3 . . ?
S2A C3A H3AC 111.3 . . ?
H3AA C3A H3AC 109.2 . . ?
C5A C4A S2A 106.9(11) . . ?
C5A C4A H4AA 110.3 . . ?
S2A C4A H4AA 110.3 . . ?
C5A C4A H4AC 110.3 . . ?
S2A C4A H4AC 110.3 . . ?
H4AA C4A H4AC 108.6 . . ?
C4A C5A S3A 112.4(11) . . ?
C4A C5A H5AA 109.1 . . ?
S3A C5A H5AA 109.1 . . ?
C4A C5A H5AC 109.1 . . ?
S3A C5A H5AC 109.1 . . ?
H5AA C5A H5AC 107.9 . . ?
C7A C6A S3A 111.5(11) . . ?
C7A C6A H6AA 109.3 . . ?
S3A C6A H6AA 109.3 . . ?
C7A C6A H6AC 109.3 . . ?
S3A C6A H6AC 109.3 . . ?
H6AA C6A H6AC 108.0 . . ?
C6A C7A C8A 116.3(12) . . ?
C6A C7A H7AA 108.2 . . ?
C8A C7A H7AA 108.2 . . ?
C6A C7A H7AC 108.2 . . ?
C8A C7A H7AC 108.2 . . ?
H7AA C7A H7AC 107.4 . . ?
C7A C8A S4A 109.2(11) . . ?
C7A C8A H8AA 109.8 . . ?
S4A C8A H8AA 109.8 . . ?
C7A C8A H8AC 109.8 . . ?
S4A C8A H8AC 109.8 . . ?
H8AA C8A H8AC 108.3 . . ?
C10A C9A S4A 108.8(14) . . ?
C10A C9A H9AA 109.9 . . ?
S4A C9A H9AA 109.9 . . ?
C10A C9A H9AC 109.9 . . ?
S4A C9A H9AC 109.9 . . ?
H9AA C9A H9AC 108.3 . . ?
C9A C10A S1A 115.8(15) . . ?
C9A C10A H10C 108.3 . . ?
S1A C10A H10C 108.3 . . ?
C9A C10A H10D 108.3 . . ?
S1A C10A H10D 108.3 . . ?
H10C C10A H10D 107.4 . . ?
N12 Fe11 N11 179.07(15) . . ?
N12 Fe11 S11 93.62(11) . . ?
N11 Fe11 S11 85.45(11) . . ?
N12 Fe11 S13 86.05(11) . . ?
N11 Fe11 S13 94.88(11) . . ?
S11 Fe11 S13 179.45(5) . . ?
N12 Fe11 S14 87.39(11) . . ?
N11 Fe11 S14 92.68(11) . . ?
S11 Fe11 S14 90.10(4) . . ?
S13 Fe11 S14 89.45(4) . . ?
N12 Fe11 S12 92.47(11) . . ?
N11 Fe11 S12 87.47(11) . . ?
S11 Fe11 S12 90.32(4) . . ?
S13 Fe11 S12 90.13(4) . . ?
S14 Fe11 S12 179.56(5) . . ?
C11 S11 C20 104.6(2) . . ?
C11 S11 Fe11 107.86(14) . . ?
C20 S11 Fe11 101.76(14) . . ?
C13 S12 C14 103.8(2) . . ?
C13 S12 Fe11 107.82(14) . . ?
C14 S12 Fe11 100.41(14) . . ?
C16 S13 C15 104.8(2) . . ?
C16 S13 Fe11 107.71(15) . . ?
C15 S13 Fe11 101.84(14) . . ?
C18 S14 C19 103.6(2) . . ?
C18 S14 Fe11 107.70(15) . . ?
C19 S14 Fe11 100.76(14) . . ?
C12 C11 S11 109.2(3) . . ?
C12 C11 H11A 109.8 . . ?
S11 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
S11 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 C11 116.9(3) . . ?
C13 C12 H12A 108.1 . . ?
C11 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C11 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C12 C13 S12 111.3(3) . . ?
C12 C13 H13A 109.4 . . ?
S12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
S12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 S12 107.4(3) . . ?
C15 C14 H14A 110.2 . . ?
S12 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
S12 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C14 C15 S13 106.6(3) . . ?
C14 C15 H15A 110.4 . . ?
S13 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
S13 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C17 C16 S13 109.7(3) . . ?
C17 C16 H16A 109.7 . . ?
S13 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
S13 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 116.3(4) . . ?
C18 C17 H17A 108.2 . . ?
C16 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 S14 111.1(3) . . ?
C17 C18 H18A 109.4 . . ?
S14 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
S14 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 S14 107.2(3) . . ?
C20 C19 H19A 110.3 . . ?
S14 C19 H19A 110.3 . . ?
C20 C19 H19B 110.3 . . ?
S14 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
C19 C20 S11 106.9(3) . . ?
C19 C20 H20A 110.3 . . ?
S11 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
S11 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C21 N11 Fe11 171.8(4) . . ?
N11 C21 C22 177.9(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 N12 Fe11 173.4(4) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N12 C24 C23 178.3(5) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N31 C32 C31 179.6(7) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N41 C42 C41 178.4(8) . . ?
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
I1 Fe1 2.6210(7) . ?
I2 Fe2 2.6130(7) . ?
I3 Fe1 2.6205(7) . ?
I4 Fe1 2.6249(7) . ?
I5 Fe2 2.6216(8) . ?
I6 Fe2 2.6199(8) . ?
Fe1 S1A 2.363(13) . ?
Fe1 S1 2.460(4) . ?
Fe2 S3A 2.327(11) . ?
Fe2 S3 2.492(3) . ?
S1 C10 1.798(7) . ?
S1 C1 1.855(7) . ?
S2 C3 1.809(6) . ?
S2 C4 1.816(7) . ?
S3 C6 1.828(7) . ?
S3 C5 1.831(6) . ?
S4 C9 1.776(7) . ?
S4 C8 2.046(8) . ?
C1 C2 1.508(8) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.511(9) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.470(10) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.540(9) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.550(11) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.486(10) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S1A C1A 1.837(13) . ?
S1A C10A 1.880(13) . ?
S2A C4A 1.834(12) . ?
S2A C3A 2.040(12) . ?
S3A C5A 1.836(12) . ?
S3A C6A 1.852(12) . ?
S4A C8A 1.866(13) . ?
S4A C9A 1.886(14) . ?
C1A C2A 1.473(16) . ?
C1A H1AA 0.9900 . ?
C1A H1AC 0.9900 . ?
C2A C3A 1.533(17) . ?
C2A H2AA 0.9900 . ?
C2A H2AC 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AC 0.9900 . ?
C4A C5A 1.472(16) . ?
C4A H4AA 0.9900 . ?
C4A H4AC 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AC 0.9900 . ?
C6A C7A 1.554(16) . ?
C6A H6AA 0.9900 . ?
C6A H6AC 0.9900 . ?
C7A C8A 1.564(17) . ?
C7A H7AA 0.9900 . ?
C7A H7AC 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AC 0.9900 . ?
C9A C10A 1.424(17) . ?
C9A H9AA 0.9900 . ?
C9A H9AC 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
Fe11 N12 1.923(4) . ?
Fe11 N11 1.926(4) . ?
Fe11 S11 2.2455(11) . ?
Fe11 S13 2.2457(11) . ?
Fe11 S14 2.2487(11) . ?
Fe11 S12 2.2528(11) . ?
S11 C11 1.815(4) . ?
S11 C20 1.821(4) . ?
S12 C13 1.819(4) . ?
S12 C14 1.824(4) . ?
S13 C16 1.810(4) . ?
S13 C15 1.827(4) . ?
S14 C18 1.815(4) . ?
S14 C19 1.830(4) . ?
C11 C12 1.540(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.531(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.520(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.542(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.535(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.518(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N11 C21 1.139(6) . ?
C21 C22 1.452(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N12 C24 1.136(6) . ?
C23 C24 1.454(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N31 C32 1.139(9) . ?
C31 C32 1.447(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N41 C42 1.135(9) . ?
C41 C42 1.419(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
