#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:07:00 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312655.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312655
loop_
_publ_author_name
'Blockhaus, Tobias'
'Sünkel, Karlheinz'
_publ_section_title
;
 Molecular and crystal structures of six poly(arylsulfinyl)- and
 poly(arylsulfanyl)ferrocenes.
;
_journal_coeditor_code           UX3008
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              716
_journal_page_last               727
_journal_paper_doi               10.1107/S2053229624009318
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Fe (C5 H5) (C26 H23 O3 S3)]'
_chemical_formula_moiety         'C31 H28 Fe O3 S3'
_chemical_formula_sum            'C31 H28 Fe O3 S3'
_chemical_formula_weight         600.56
_chemical_name_systematic
;
1,2,3-Tris[(4-methylbenzene)sulfinyl]ferrocene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                93.379(2)
_cell_angle_beta                 91.120(2)
_cell_angle_gamma                98.051(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8298(5)
_cell_length_b                   9.8573(6)
_cell_length_c                   17.4937(11)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.7546
_cell_measurement_theta_min      2.6283
_cell_volume                     1334.02(14)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21012
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.761
_diffrn_reflns_theta_min         3.229
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.297
_refine_ls_abs_structure_details
;
Flack x determined using 4237 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.014(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10957
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0317P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                9889
_reflns_number_total             10957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ux3008.cif
_cod_data_source_block           comp_3a
_cod_depositor_comments
'Adding full bibliography for 2312653--2312658.cif.'
_cod_database_code               2312655
_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   0.921
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C10 0.1204(5) 0.4872(4) 0.7716(2) 0.0146(9) Uani d 1 . .
C C11 0.1901(5) 0.6032(4) 0.7304(3) 0.0152(9) Uani d 1 . .
C C12 0.1459(5) 0.5703(4) 0.6503(2) 0.0144(9) Uani d 1 . .
C C13 0.0483(5) 0.4365(4) 0.6435(2) 0.0163(9) Uani d 1 . .
H H13 0.001425 0.389403 0.597194 0.020 Uiso calc 1 . .
C C14 0.0331(5) 0.3861(4) 0.7171(2) 0.0177(9) Uani d 1 . .
H H14 -0.025542 0.298998 0.728642 0.021 Uiso calc 1 . .
C C15 0.5100(6) 0.4451(5) 0.6326(3) 0.0320(12) Uani d 1 . .
H H15 0.541880 0.506754 0.593906 0.038 Uiso calc 1 . .
C C16 0.4148(6) 0.3109(5) 0.6210(3) 0.0280(11) Uani d 1 . .
H H16 0.372661 0.266574 0.573278 0.034 Uiso calc 1 . .
C C17 0.3944(6) 0.2554(5) 0.6946(3) 0.0249(11) Uani d 1 . .
H H17 0.335265 0.167463 0.704134 0.030 Uiso calc 1 . .
C C18 0.4765(6) 0.3526(5) 0.7502(3) 0.0281(11) Uani d 1 . .
H H18 0.483000 0.342191 0.803815 0.034 Uiso calc 1 . .
C C19 0.5482(6) 0.4698(5) 0.7115(3) 0.0330(13) Uani d 1 . .
H H19 0.611472 0.551262 0.735189 0.040 Uiso calc 1 . .
C C20 0.7945(5) 0.4645(4) 0.2338(2) 0.0165(9) Uani d 1 . .
C C21 0.7460(5) 0.3562(4) 0.2845(2) 0.0145(9) Uani d 1 . .
C C22 0.8068(5) 0.4057(4) 0.3598(2) 0.0158(9) Uani d 1 . .
C C23 0.8958(5) 0.5417(4) 0.3558(2) 0.0164(9) Uani d 1 . .
H H23 0.950781 0.598275 0.397587 0.020 Uiso calc 1 . .
C C24 0.8879(6) 0.5773(4) 0.2788(2) 0.0181(9) Uani d 1 . .
H H24 0.936670 0.662280 0.260123 0.022 Uiso calc 1 . .
C C25 0.3816(7) 0.4812(6) 0.3168(5) 0.0571(17) Uani d 1 . .
H H25 0.317397 0.393668 0.303382 0.068 Uiso calc 1 . .
C C26 0.4406(7) 0.5310(6) 0.3900(4) 0.0381(13) Uani d 1 . .
H H26 0.422934 0.483655 0.435529 0.046 Uiso calc 1 . .
C C27 0.5288(7) 0.6604(5) 0.3850(3) 0.0306(12) Uani d 1 . .
H H27 0.582699 0.717074 0.426966 0.037 Uiso calc 1 . .
C C28 0.5274(7) 0.6962(6) 0.3099(3) 0.0400(13) Uani d 1 . .
H H28 0.579445 0.780481 0.291466 0.048 Uiso calc 1 . .
C C29 0.4348(7) 0.5850(7) 0.2655(3) 0.0535(15) Uani d 1 . .
H H29 0.412260 0.580170 0.211748 0.064 Uiso calc 1 . .
C C111 0.0024(6) 0.5737(5) 0.9060(3) 0.0184(9) Uani d 1 . .
C C112 -0.1765(6) 0.5364(5) 0.8954(3) 0.0259(10) Uani d 1 . .
H H112 -0.222008 0.451152 0.869561 0.031 Uiso calc 1 . .
C C113 -0.2851(6) 0.6252(5) 0.9230(3) 0.0297(11) Uani d 1 . .
H H113 -0.406197 0.601295 0.914841 0.036 Uiso calc 1 . .
C C114 -0.2217(6) 0.7484(5) 0.9622(3) 0.0278(11) Uani d 1 . .
C C115 -0.0447(6) 0.7834(5) 0.9735(3) 0.0266(11) Uani d 1 . .
H H115 0.000007 0.868071 1.000154 0.032 Uiso calc 1 . .
C C116 0.0679(6) 0.6957(5) 0.9460(3) 0.0227(10) Uani d 1 . .
H H116 0.188800 0.719395 0.954675 0.027 Uiso calc 1 . .
C C117 -0.3443(7) 0.8412(5) 0.9942(3) 0.0403(13) Uani d 1 . .
H H11A -0.393215 0.805248 1.041329 0.060 Uiso calc 1 . .
H H11B -0.437518 0.844847 0.956498 0.060 Uiso calc 1 . .
H H11C -0.281841 0.933714 1.005557 0.060 Uiso calc 1 . .
C C121 0.1312(6) 0.8543(5) 0.7852(3) 0.0161(9) Uani d 1 . .
C C122 0.1768(6) 0.9842(5) 0.8205(3) 0.0215(10) Uani d 1 . .
H H122 0.294303 1.016717 0.833711 0.026 Uiso calc 1 . .
C C123 0.0517(6) 1.0664(4) 0.8365(3) 0.0216(10) Uani d 1 . .
H H123 0.084048 1.156089 0.859705 0.026 Uiso calc 1 . .
C C124 -0.1218(6) 1.0194(4) 0.8190(3) 0.0218(10) Uani d 1 . .
C C125 -0.1664(6) 0.8879(4) 0.7839(2) 0.0208(10) Uani d 1 . .
H H125 -0.283838 0.854543 0.771129 0.025 Uiso calc 1 . .
C C126 -0.0403(6) 0.8060(4) 0.7676(2) 0.0185(9) Uani d 1 . .
H H126 -0.071630 0.716239 0.744269 0.022 Uiso calc 1 . .
C C127 -0.2595(6) 1.1085(5) 0.8382(3) 0.0322(11) Uani d 1 . .
H H12A -0.286268 1.156969 0.793104 0.048 Uiso calc 1 . .
H H12B -0.217551 1.175416 0.880374 0.048 Uiso calc 1 . .
H H12C -0.363921 1.050725 0.853528 0.048 Uiso calc 1 . .
C C131 0.0492(5) 0.7820(4) 0.5786(2) 0.0146(9) Uani d 1 . .
C C132 0.1070(6) 0.9201(4) 0.5943(2) 0.0179(9) Uani d 1 . .
H H132 0.227092 0.952500 0.598314 0.021 Uiso calc 1 . .
C C133 -0.0130(6) 1.0112(5) 0.6042(3) 0.0201(10) Uani d 1 . .
H H133 0.026110 1.106158 0.614836 0.024 Uiso calc 1 . .
C C134 -0.1887(6) 0.9650(5) 0.5986(3) 0.0195(10) Uani d 1 . .
C C135 -0.2436(6) 0.8235(5) 0.5816(3) 0.0193(10) Uani d 1 . .
H H135 -0.363480 0.790117 0.577211 0.023 Uiso calc 1 . .
C C136 -0.1258(6) 0.7338(5) 0.5712(3) 0.0187(9) Uani d 1 . .
H H136 -0.163946 0.639081 0.559089 0.022 Uiso calc 1 . .
C C137 -0.3196(6) 1.0621(5) 0.6108(3) 0.0258(11) Uani d 1 . .
H H13A -0.261851 1.150494 0.633210 0.039 Uiso calc 1 . .
H H13B -0.407527 1.023268 0.645534 0.039 Uiso calc 1 . .
H H13C -0.374450 1.075608 0.561503 0.039 Uiso calc 1 . .
C C211 0.9168(6) 0.4012(5) 0.0960(3) 0.0225(11) Uani d 1 . .
C C212 0.8883(7) 0.2692(5) 0.0613(3) 0.0254(11) Uani d 1 . .
H H212 0.776015 0.217958 0.057818 0.030 Uiso calc 1 . .
C C213 1.0294(6) 0.2147(5) 0.0319(3) 0.0271(11) Uani d 1 . .
H H213 1.012196 0.124716 0.007820 0.033 Uiso calc 1 . .
C C214 1.1936(6) 0.2872(5) 0.0365(3) 0.0312(11) Uani d 1 . .
C C215 1.2172(6) 0.4208(5) 0.0703(3) 0.0323(11) Uani d 1 . .
H H215 1.328823 0.473267 0.072361 0.039 Uiso calc 1 . .
C C216 1.0792(6) 0.4771(5) 0.1006(3) 0.0297(11) Uani d 1 . .
H H216 1.096071 0.567256 0.124478 0.036 Uiso calc 1 . .
C C217 1.3488(7) 0.2247(6) 0.0065(3) 0.0419(13) Uani d 1 . .
H H21A 1.432511 0.222550 0.048626 0.063 Uiso calc 1 . .
H H21B 1.402815 0.280489 -0.033420 0.063 Uiso calc 1 . .
H H21C 1.310670 0.131074 -0.014994 0.063 Uiso calc 1 . .
C C221 0.8352(5) 0.1160(4) 0.2279(3) 0.0166(9) Uani d 1 . .
C C222 0.8029(6) -0.0183(4) 0.1950(3) 0.0200(10) Uani d 1 . .
H H222 0.688134 -0.064583 0.189163 0.024 Uiso calc 1 . .
C C223 0.9408(6) -0.0830(4) 0.1712(3) 0.0221(10) Uani d 1 . .
H H223 0.918562 -0.173452 0.147848 0.026 Uiso calc 1 . .
C C224 1.1094(6) -0.0198(4) 0.1803(2) 0.0205(9) Uani d 1 . .
C C225 1.1391(6) 0.1146(4) 0.2142(2) 0.0208(9) Uani d 1 . .
H H225 1.253951 0.160407 0.220799 0.025 Uiso calc 1 . .
C C226 1.0032(5) 0.1811(4) 0.2381(2) 0.0174(9) Uani d 1 . .
H H226 1.025335 0.271439 0.261548 0.021 Uiso calc 1 . .
C C227 1.2580(6) -0.0914(5) 0.1553(3) 0.0310(11) Uani d 1 . .
H H22A 1.301832 -0.136168 0.198653 0.046 Uiso calc 1 . .
H H22B 1.350057 -0.024143 0.137092 0.046 Uiso calc 1 . .
H H22C 1.218962 -0.160574 0.113757 0.046 Uiso calc 1 . .
C C231 0.9079(6) 0.1957(4) 0.4319(2) 0.0157(9) Uani d 1 . .
C C232 0.8353(6) 0.0601(5) 0.4143(3) 0.0196(10) Uani d 1 . .
H H232 0.713672 0.034660 0.411910 0.023 Uiso calc 1 . .
C C233 0.9446(6) -0.0366(5) 0.4003(3) 0.0222(10) Uani d 1 . .
H H233 0.896784 -0.129568 0.388207 0.027 Uiso calc 1 . .
C C234 1.1222(6) -0.0012(5) 0.4036(3) 0.0197(10) Uani d 1 . .
C C235 1.1914(6) 0.1349(5) 0.4228(3) 0.0215(10) Uani d 1 . .
H H235 1.313049 0.160346 0.425582 0.026 Uiso calc 1 . .
C C236 1.0845(6) 0.2333(5) 0.4378(3) 0.0201(10) Uani d 1 . .
H H236 1.132080 0.325546 0.452057 0.024 Uiso calc 1 . .
C C237 1.2399(7) -0.1067(5) 0.3873(3) 0.0336(13) Uani d 1 . .
H H23A 1.181428 -0.197458 0.398811 0.050 Uiso calc 1 . .
H H23B 1.345357 -0.083894 0.419275 0.050 Uiso calc 1 . .
H H23C 1.269744 -0.107678 0.333131 0.050 Uiso calc 1 . .
O O11 0.3203(4) 0.5191(3) 0.89684(17) 0.0292(7) Uani d 1 . .
O O12 0.4075(4) 0.8210(3) 0.70414(17) 0.0241(7) Uani d 1 . .
O O13 0.1400(4) 0.5650(3) 0.50279(15) 0.0198(6) Uani d 1 . .
O O21 0.7628(4) 0.6220(3) 0.12303(17) 0.0290(8) Uani d 1 . .
O O22 0.5511(4) 0.2025(3) 0.18061(16) 0.0245(7) Uani d 1 . .
O O23 0.5909(4) 0.2519(3) 0.44638(17) 0.0236(7) Uani d 1 . .
S S11 0.14271(14) 0.45895(11) 0.87060(6) 0.0206(2) Uani d 1 . .
S S12 0.30955(13) 0.75906(10) 0.76915(6) 0.0165(2) Uani d 1 . .
S S13 0.20447(13) 0.66475(10) 0.56810(6) 0.0157(2) Uani d 1 . .
S S21 0.73480(15) 0.47210(11) 0.13514(6) 0.0212(2) Uani d 1 . .
S S22 0.64492(13) 0.18842(10) 0.25434(6) 0.0177(2) Uani d 1 . .
S S23 0.77031(13) 0.32518(11) 0.44833(6) 0.0174(2) Uani d 1 . .
Fe Fe1 0.28755(6) 0.43306(5) 0.69293(3) 0.01587(14) Uani d 1 . .
Fe Fe2 0.64410(7) 0.52532(5) 0.31808(3) 0.01766(15) Uani d 1 . .
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C14 C10 C11 . . 107.6(4) ?
C14 C10 S11 . . 122.9(3) ?
C11 C10 S11 . . 129.4(3) ?
C14 C10 Fe1 . . 70.2(3) ?
C11 C10 Fe1 . . 69.2(2) ?
S11 C10 Fe1 . . 122.9(2) ?
C10 C11 C12 . . 107.4(3) ?
C10 C11 S12 . . 127.2(3) ?
C12 C11 S12 . . 125.5(3) ?
C10 C11 Fe1 . . 69.1(2) ?
C12 C11 Fe1 . . 69.5(2) ?
S12 C11 Fe1 . . 126.4(2) ?
C13 C12 C11 . . 107.8(4) ?
C13 C12 S13 . . 121.8(3) ?
C11 C12 S13 . . 130.3(3) ?
C13 C12 Fe1 . . 70.4(2) ?
C11 C12 Fe1 . . 68.7(2) ?
S13 C12 Fe1 . . 123.6(2) ?
C14 C13 C12 . . 108.3(4) ?
C14 C13 Fe1 . . 69.3(2) ?
C12 C13 Fe1 . . 68.7(2) ?
C14 C13 H13 . . 125.8 ?
C12 C13 H13 . . 125.8 ?
Fe1 C13 H13 . . 127.7 ?
C13 C14 C10 . . 108.9(4) ?
C13 C14 Fe1 . . 70.4(3) ?
C10 C14 Fe1 . . 68.6(2) ?
C13 C14 H14 . . 125.5 ?
C10 C14 H14 . . 125.5 ?
Fe1 C14 H14 . . 127.1 ?
C19 C15 C16 . . 107.8(4) ?
C19 C15 Fe1 . . 69.5(3) ?
C16 C15 Fe1 . . 70.1(3) ?
C19 C15 H15 . . 126.1 ?
C16 C15 H15 . . 126.1 ?
Fe1 C15 H15 . . 125.9 ?
C15 C16 C17 . . 107.3(5) ?
C15 C16 Fe1 . . 69.3(3) ?
C17 C16 Fe1 . . 69.1(3) ?
C15 C16 H16 . . 126.4 ?
C17 C16 H16 . . 126.4 ?
Fe1 C16 H16 . . 126.8 ?
C18 C17 C16 . . 108.7(4) ?
C18 C17 Fe1 . . 70.0(3) ?
C16 C17 Fe1 . . 70.0(3) ?
C18 C17 H17 . . 125.7 ?
C16 C17 H17 . . 125.7 ?
Fe1 C17 H17 . . 125.9 ?
C17 C18 C19 . . 107.4(4) ?
C17 C18 Fe1 . . 69.9(3) ?
C19 C18 Fe1 . . 69.3(3) ?
C17 C18 H18 . . 126.3 ?
C19 C18 H18 . . 126.3 ?
Fe1 C18 H18 . . 126.1 ?
C15 C19 C18 . . 108.8(4) ?
C15 C19 Fe1 . . 70.2(3) ?
C18 C19 Fe1 . . 69.9(3) ?
C15 C19 H19 . . 125.6 ?
C18 C19 H19 . . 125.6 ?
Fe1 C19 H19 . . 126.0 ?
C24 C20 C21 . . 107.3(4) ?
C24 C20 S21 . . 123.6(3) ?
C21 C20 S21 . . 128.8(3) ?
C24 C20 Fe2 . . 70.5(3) ?
C21 C20 Fe2 . . 68.6(2) ?
S21 C20 Fe2 . . 121.2(2) ?
C22 C21 C20 . . 107.6(3) ?
C22 C21 S22 . . 127.6(3) ?
C20 C21 S22 . . 124.6(3) ?
C22 C21 Fe2 . . 69.2(2) ?
C20 C21 Fe2 . . 69.4(2) ?
S22 C21 Fe2 . . 130.7(2) ?
C21 C22 C23 . . 108.3(4) ?
C21 C22 S23 . . 128.7(3) ?
C23 C22 S23 . . 122.8(3) ?
C21 C22 Fe2 . . 69.3(2) ?
C23 C22 Fe2 . . 70.9(2) ?
S23 C22 Fe2 . . 122.0(2) ?
C24 C23 C22 . . 108.0(4) ?
C24 C23 Fe2 . . 69.8(2) ?
C22 C23 Fe2 . . 67.9(2) ?
C24 C23 H23 . . 126.0 ?
C22 C23 H23 . . 126.0 ?
Fe2 C23 H23 . . 127.9 ?
C23 C24 C20 . . 108.8(4) ?
C23 C24 Fe2 . . 69.8(2) ?
C20 C24 Fe2 . . 68.4(2) ?
C23 C24 H24 . . 125.6 ?
C20 C24 H24 . . 125.6 ?
Fe2 C24 H24 . . 127.8 ?
C26 C25 C29 . . 107.7(5) ?
C26 C25 Fe2 . . 70.7(3) ?
C29 C25 Fe2 . . 69.5(3) ?
C26 C25 H25 . . 126.1 ?
C29 C25 H25 . . 126.1 ?
Fe2 C25 H25 . . 125.3 ?
C27 C26 C25 . . 108.1(5) ?
C27 C26 Fe2 . . 69.8(3) ?
C25 C26 Fe2 . . 69.6(3) ?
C27 C26 H26 . . 125.9 ?
C25 C26 H26 . . 125.9 ?
Fe2 C26 H26 . . 126.2 ?
C26 C27 C28 . . 109.8(5) ?
C26 C27 Fe2 . . 71.0(3) ?
C28 C27 Fe2 . . 70.1(3) ?
C26 C27 H27 . . 125.1 ?
C28 C27 H27 . . 125.1 ?
Fe2 C27 H27 . . 125.4 ?
C27 C28 C29 . . 107.6(5) ?
C27 C28 Fe2 . . 70.3(3) ?
C29 C28 Fe2 . . 69.8(3) ?
C27 C28 H28 . . 126.2 ?
C29 C28 H28 . . 126.2 ?
Fe2 C28 H28 . . 125.3 ?
C28 C29 C25 . . 106.7(5) ?
C28 C29 Fe2 . . 69.7(3) ?
C25 C29 Fe2 . . 69.6(3) ?
C28 C29 H29 . . 126.7 ?
C25 C29 H29 . . 126.7 ?
Fe2 C29 H29 . . 125.6 ?
C116 C111 C112 . . 120.3(4) ?
C116 C111 S11 . . 120.6(4) ?
C112 C111 S11 . . 119.1(3) ?
C113 C112 C111 . . 119.0(4) ?
C113 C112 H112 . . 120.5 ?
C111 C112 H112 . . 120.5 ?
C112 C113 C114 . . 121.4(4) ?
C112 C113 H113 . . 119.3 ?
C114 C113 H113 . . 119.3 ?
C113 C114 C115 . . 119.1(5) ?
C113 C114 C117 . . 120.1(4) ?
C115 C114 C117 . . 120.7(5) ?
C114 C115 C116 . . 120.6(4) ?
C114 C115 H115 . . 119.7 ?
C116 C115 H115 . . 119.7 ?
C111 C116 C115 . . 119.5(4) ?
C111 C116 H116 . . 120.2 ?
C115 C116 H116 . . 120.2 ?
C114 C117 H11A . . 109.5 ?
C114 C117 H11B . . 109.5 ?
H11A C117 H11B . . 109.5 ?
C114 C117 H11C . . 109.5 ?
H11A C117 H11C . . 109.5 ?
H11B C117 H11C . . 109.5 ?
C126 C121 C122 . . 120.0(4) ?
C126 C121 S12 . . 125.4(4) ?
C122 C121 S12 . . 114.6(3) ?
C123 C122 C121 . . 120.0(4) ?
C123 C122 H122 . . 120.0 ?
C121 C122 H122 . . 120.0 ?
C122 C123 C124 . . 120.8(4) ?
C122 C123 H123 . . 119.6 ?
C124 C123 H123 . . 119.6 ?
C123 C124 C125 . . 118.7(4) ?
C123 C124 C127 . . 120.8(4) ?
C125 C124 C127 . . 120.6(4) ?
C126 C125 C124 . . 120.3(4) ?
C126 C125 H125 . . 119.8 ?
C124 C125 H125 . . 119.8 ?
C121 C126 C125 . . 120.2(4) ?
C121 C126 H126 . . 119.9 ?
C125 C126 H126 . . 119.9 ?
C124 C127 H12A . . 109.5 ?
C124 C127 H12B . . 109.5 ?
H12A C127 H12B . . 109.5 ?
C124 C127 H12C . . 109.5 ?
H12A C127 H12C . . 109.5 ?
H12B C127 H12C . . 109.5 ?
C132 C131 C136 . . 120.9(4) ?
C132 C131 S13 . . 119.0(3) ?
C136 C131 S13 . . 120.1(3) ?
C131 C132 C133 . . 119.2(4) ?
C131 C132 H132 . . 120.4 ?
C133 C132 H132 . . 120.4 ?
C134 C133 C132 . . 120.9(4) ?
C134 C133 H133 . . 119.6 ?
C132 C133 H133 . . 119.6 ?
C133 C134 C135 . . 118.5(4) ?
C133 C134 C137 . . 121.4(4) ?
C135 C134 C137 . . 120.2(4) ?
C136 C135 C134 . . 120.7(4) ?
C136 C135 H135 . . 119.6 ?
C134 C135 H135 . . 119.6 ?
C135 C136 C131 . . 119.7(4) ?
C135 C136 H136 . . 120.1 ?
C131 C136 H136 . . 120.1 ?
C134 C137 H13A . . 109.5 ?
C134 C137 H13B . . 109.5 ?
H13A C137 H13B . . 109.5 ?
C134 C137 H13C . . 109.5 ?
H13A C137 H13C . . 109.5 ?
H13B C137 H13C . . 109.5 ?
C216 C211 C212 . . 121.5(5) ?
C216 C211 S21 . . 120.3(4) ?
C212 C211 S21 . . 118.2(4) ?
C213 C212 C211 . . 117.9(4) ?
C213 C212 H212 . . 121.1 ?
C211 C212 H212 . . 121.1 ?
C214 C213 C212 . . 122.0(5) ?
C214 C213 H213 . . 119.0 ?
C212 C213 H213 . . 119.0 ?
C213 C214 C215 . . 118.7(5) ?
C213 C214 C217 . . 121.7(5) ?
C215 C214 C217 . . 119.6(5) ?
C216 C215 C214 . . 120.5(5) ?
C216 C215 H215 . . 119.8 ?
C214 C215 H215 . . 119.8 ?
C211 C216 C215 . . 119.4(5) ?
C211 C216 H216 . . 120.3 ?
C215 C216 H216 . . 120.3 ?
C214 C217 H21A . . 109.5 ?
C214 C217 H21B . . 109.5 ?
H21A C217 H21B . . 109.5 ?
C214 C217 H21C . . 109.5 ?
H21A C217 H21C . . 109.5 ?
H21B C217 H21C . . 109.5 ?
C226 C221 C222 . . 119.9(4) ?
C226 C221 S22 . . 125.6(3) ?
C222 C221 S22 . . 114.4(3) ?
C223 C222 C221 . . 119.1(4) ?
C223 C222 H222 . . 120.4 ?
C221 C222 H222 . . 120.4 ?
C224 C223 C222 . . 121.9(4) ?
C224 C223 H223 . . 119.0 ?
C222 C223 H223 . . 119.0 ?
C223 C224 C225 . . 118.0(4) ?
C223 C224 C227 . . 121.6(4) ?
C225 C224 C227 . . 120.4(4) ?
C226 C225 C224 . . 120.9(4) ?
C226 C225 H225 . . 119.5 ?
C224 C225 H225 . . 119.5 ?
C225 C226 C221 . . 120.0(4) ?
C225 C226 H226 . . 120.0 ?
C221 C226 H226 . . 120.0 ?
C224 C227 H22A . . 109.5 ?
C224 C227 H22B . . 109.5 ?
H22A C227 H22B . . 109.5 ?
C224 C227 H22C . . 109.5 ?
H22A C227 H22C . . 109.5 ?
H22B C227 H22C . . 109.5 ?
C236 C231 C232 . . 121.3(4) ?
C236 C231 S23 . . 118.9(3) ?
C232 C231 S23 . . 119.8(3) ?
C233 C232 C231 . . 118.4(4) ?
C233 C232 H232 . . 120.8 ?
C231 C232 H232 . . 120.8 ?
C232 C233 C234 . . 121.5(4) ?
C232 C233 H233 . . 119.2 ?
C234 C233 H233 . . 119.2 ?
C233 C234 C235 . . 118.9(4) ?
C233 C234 C237 . . 121.1(4) ?
C235 C234 C237 . . 120.0(4) ?
C236 C235 C234 . . 120.6(4) ?
C236 C235 H235 . . 119.7 ?
C234 C235 H235 . . 119.7 ?
C231 C236 C235 . . 119.2(4) ?
C231 C236 H236 . . 120.4 ?
C235 C236 H236 . . 120.4 ?
C234 C237 H23A . . 109.5 ?
C234 C237 H23B . . 109.5 ?
H23A C237 H23B . . 109.5 ?
C234 C237 H23C . . 109.5 ?
H23A C237 H23C . . 109.5 ?
H23B C237 H23C . . 109.5 ?
O11 S11 C111 . . 106.7(2) ?
O11 S11 C10 . . 107.87(19) ?
C111 S11 C10 . . 97.7(2) ?
O12 S12 C11 . . 105.94(19) ?
O12 S12 C121 . . 106.82(19) ?
C11 S12 C121 . . 98.2(2) ?
O13 S13 C12 . . 102.97(18) ?
O13 S13 C131 . . 106.36(18) ?
C12 S13 C131 . . 96.96(19) ?
O21 S21 C20 . . 103.54(18) ?
O21 S21 C211 . . 107.1(2) ?
C20 S21 C211 . . 96.7(2) ?
O22 S22 C21 . . 105.92(18) ?
O22 S22 C221 . . 105.50(19) ?
C21 S22 C221 . . 98.2(2) ?
O23 S23 C22 . . 108.47(18) ?
O23 S23 C231 . . 106.25(19) ?
C22 S23 C231 . . 97.1(2) ?
C10 Fe1 C11 . . 41.69(17) ?
C10 Fe1 C12 . . 69.95(17) ?
C11 Fe1 C12 . . 41.78(17) ?
C10 Fe1 C19 . . 122.4(2) ?
C11 Fe1 C19 . . 107.60(19) ?
C12 Fe1 C19 . . 124.09(19) ?
C10 Fe1 C14 . . 41.22(16) ?
C11 Fe1 C14 . . 69.42(17) ?
C12 Fe1 C14 . . 68.76(17) ?
C19 Fe1 C14 . . 158.4(2) ?
C10 Fe1 C17 . . 123.14(19) ?
C11 Fe1 C17 . . 160.29(19) ?
C12 Fe1 C17 . . 156.74(18) ?
C19 Fe1 C17 . . 67.9(2) ?
C14 Fe1 C17 . . 107.30(19) ?
C10 Fe1 C18 . . 107.16(18) ?
C11 Fe1 C18 . . 123.95(19) ?
C12 Fe1 C18 . . 161.33(18) ?
C19 Fe1 C18 . . 40.9(2) ?
C14 Fe1 C18 . . 121.94(19) ?
C17 Fe1 C18 . . 40.15(19) ?
C10 Fe1 C15 . . 157.9(2) ?
C11 Fe1 C15 . . 121.47(19) ?
C12 Fe1 C15 . . 106.85(19) ?
C19 Fe1 C15 . . 40.3(2) ?
C14 Fe1 C15 . . 159.6(2) ?
C17 Fe1 C15 . . 68.4(2) ?
C18 Fe1 C15 . . 68.5(2) ?
C10 Fe1 C13 . . 69.07(17) ?
C11 Fe1 C13 . . 69.40(17) ?
C12 Fe1 C13 . . 40.86(16) ?
C19 Fe1 C13 . . 160.4(2) ?
C14 Fe1 C13 . . 40.26(17) ?
C17 Fe1 C13 . . 121.42(18) ?
C18 Fe1 C13 . . 156.78(18) ?
C15 Fe1 C13 . . 123.56(19) ?
C10 Fe1 C16 . . 159.79(18) ?
C11 Fe1 C16 . . 157.20(19) ?
C12 Fe1 C16 . . 120.77(18) ?
C19 Fe1 C16 . . 67.9(2) ?
C14 Fe1 C16 . . 123.12(19) ?
C17 Fe1 C16 . . 40.82(19) ?
C18 Fe1 C16 . . 68.3(2) ?
C15 Fe1 C16 . . 40.6(2) ?
C13 Fe1 C16 . . 106.89(19) ?
C22 Fe2 C21 . . 41.59(17) ?
C22 Fe2 C20 . . 70.18(17) ?
C21 Fe2 C20 . . 41.98(16) ?
C22 Fe2 C28 . . 157.3(2) ?
C21 Fe2 C28 . . 159.0(2) ?
C20 Fe2 C28 . . 120.9(2) ?
C22 Fe2 C29 . . 161.1(2) ?
C21 Fe2 C29 . . 123.7(2) ?
C20 Fe2 C29 . . 106.5(2) ?
C28 Fe2 C29 . . 40.5(2) ?
C22 Fe2 C27 . . 123.3(2) ?
C21 Fe2 C27 . . 160.3(2) ?
C20 Fe2 C27 . . 156.59(19) ?
C28 Fe2 C27 . . 39.6(2) ?
C29 Fe2 C27 . . 67.1(2) ?
C22 Fe2 C25 . . 124.8(2) ?
C21 Fe2 C25 . . 109.6(2) ?
C20 Fe2 C25 . . 124.3(2) ?
C28 Fe2 C25 . . 67.8(2) ?
C29 Fe2 C25 . . 40.9(3) ?
C27 Fe2 C25 . . 66.5(2) ?
C22 Fe2 C23 . . 41.20(16) ?
C21 Fe2 C23 . . 69.49(17) ?
C20 Fe2 C23 . . 69.21(17) ?
C28 Fe2 C23 . . 120.5(2) ?
C29 Fe2 C23 . . 156.4(2) ?
C27 Fe2 C23 . . 107.2(2) ?
C25 Fe2 C23 . . 160.0(3) ?
C22 Fe2 C24 . . 69.06(17) ?
C21 Fe2 C24 . . 69.46(17) ?
C20 Fe2 C24 . . 41.05(16) ?
C28 Fe2 C24 . . 105.3(2) ?
C29 Fe2 C24 . . 121.3(2) ?
C27 Fe2 C24 . . 121.4(2) ?
C25 Fe2 C24 . . 159.3(3) ?
C23 Fe2 C24 . . 40.40(16) ?
C22 Fe2 C26 . . 109.5(2) ?
C21 Fe2 C26 . . 125.5(2) ?
C20 Fe2 C26 . . 161.4(2) ?
C28 Fe2 C26 . . 66.8(2) ?
C29 Fe2 C26 . . 67.5(2) ?
C27 Fe2 C26 . . 39.1(2) ?
C25 Fe2 C26 . . 39.7(3) ?
C23 Fe2 C26 . . 123.5(2) ?
C24 Fe2 C26 . . 157.3(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C10 C14 . 1.428(6) ?
C10 C11 . 1.436(6) ?
C10 S11 . 1.780(4) ?
C10 Fe1 . 2.017(4) ?
C11 C12 . 1.444(6) ?
C11 S12 . 1.773(4) ?
C11 Fe1 . 2.019(4) ?
C12 C13 . 1.426(6) ?
C12 S13 . 1.792(4) ?
C12 Fe1 . 2.030(4) ?
C13 C14 . 1.409(6) ?
C13 Fe1 . 2.054(4) ?
C13 H13 . 0.9500 ?
C14 Fe1 . 2.039(4) ?
C14 H14 . 0.9500 ?
C15 C19 . 1.408(8) ?
C15 C16 . 1.425(7) ?
C15 Fe1 . 2.047(5) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.431(7) ?
C16 Fe1 . 2.057(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.404(7) ?
C17 Fe1 . 2.045(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.426(7) ?
C18 Fe1 . 2.046(4) ?
C18 H18 . 0.9500 ?
C19 Fe1 . 2.039(5) ?
C19 H19 . 0.9500 ?
C20 C24 . 1.427(6) ?
C20 C21 . 1.443(6) ?
C20 S21 . 1.788(4) ?
C20 Fe2 . 2.020(4) ?
C21 C22 . 1.426(6) ?
C21 S22 . 1.776(4) ?
C21 Fe2 . 2.009(4) ?
C22 C23 . 1.428(6) ?
C22 S23 . 1.791(4) ?
C22 Fe2 . 2.008(4) ?
C23 C24 . 1.415(6) ?
C23 Fe2 . 2.048(4) ?
C23 H23 . 0.9500 ?
C24 Fe2 . 2.049(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.391(9) ?
C25 C29 . 1.424(10) ?
C25 Fe2 . 2.039(5) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.371(7) ?
C26 Fe2 . 2.054(5) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.381(7) ?
C27 Fe2 . 2.038(5) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.409(8) ?
C28 Fe2 . 2.036(5) ?
C28 H28 . 0.9500 ?
C29 Fe2 . 2.038(5) ?
C29 H29 . 0.9500 ?
C111 C116 . 1.383(6) ?
C111 C112 . 1.403(6) ?
C111 S11 . 1.778(5) ?
C112 C113 . 1.377(7) ?
C112 H112 . 0.9500 ?
C113 C114 . 1.383(7) ?
C113 H113 . 0.9500 ?
C114 C115 . 1.387(7) ?
C114 C117 . 1.509(7) ?
C115 C116 . 1.392(7) ?
C115 H115 . 0.9500 ?
C116 H116 . 0.9500 ?
C117 H11A . 0.9800 ?
C117 H11B . 0.9800 ?
C117 H11C . 0.9800 ?
C121 C126 . 1.383(6) ?
C121 C122 . 1.385(6) ?
C121 S12 . 1.806(5) ?
C122 C123 . 1.378(6) ?
C122 H122 . 0.9500 ?
C123 C124 . 1.395(6) ?
C123 H123 . 0.9500 ?
C124 C125 . 1.396(6) ?
C124 C127 . 1.514(6) ?
C125 C126 . 1.384(6) ?
C125 H125 . 0.9500 ?
C126 H126 . 0.9500 ?
C127 H12A . 0.9800 ?
C127 H12B . 0.9800 ?
C127 H12C . 0.9800 ?
C131 C132 . 1.382(6) ?
C131 C136 . 1.387(6) ?
C131 S13 . 1.796(4) ?
C132 C133 . 1.394(6) ?
C132 H132 . 0.9500 ?
C133 C134 . 1.387(6) ?
C133 H133 . 0.9500 ?
C134 C135 . 1.413(6) ?
C134 C137 . 1.507(6) ?
C135 C136 . 1.371(6) ?
C135 H135 . 0.9500 ?
C136 H136 . 0.9500 ?
C137 H13A . 0.9800 ?
C137 H13B . 0.9800 ?
C137 H13C . 0.9800 ?
C211 C216 . 1.381(6) ?
C211 C212 . 1.389(7) ?
C211 S21 . 1.803(5) ?
C212 C213 . 1.389(7) ?
C212 H212 . 0.9500 ?
C213 C214 . 1.379(7) ?
C213 H213 . 0.9500 ?
C214 C215 . 1.397(7) ?
C214 C217 . 1.525(7) ?
C215 C216 . 1.383(7) ?
C215 H215 . 0.9500 ?
C216 H216 . 0.9500 ?
C217 H21A . 0.9800 ?
C217 H21B . 0.9800 ?
C217 H21C . 0.9800 ?
C221 C226 . 1.384(6) ?
C221 C222 . 1.399(6) ?
C221 S22 . 1.797(5) ?
C222 C223 . 1.388(6) ?
C222 H222 . 0.9500 ?
C223 C224 . 1.380(6) ?
C223 H223 . 0.9500 ?
C224 C225 . 1.406(6) ?
C224 C227 . 1.502(6) ?
C225 C226 . 1.384(6) ?
C225 H225 . 0.9500 ?
C226 H226 . 0.9500 ?
C227 H22A . 0.9800 ?
C227 H22B . 0.9800 ?
C227 H22C . 0.9800 ?
C231 C236 . 1.381(6) ?
C231 C232 . 1.392(6) ?
C231 S23 . 1.796(4) ?
C232 C233 . 1.382(6) ?
C232 H232 . 0.9500 ?
C233 C234 . 1.385(6) ?
C233 H233 . 0.9500 ?
C234 C235 . 1.393(6) ?
C234 C237 . 1.502(7) ?
C235 C236 . 1.385(7) ?
C235 H235 . 0.9500 ?
C236 H236 . 0.9500 ?
C237 H23A . 0.9800 ?
C237 H23B . 0.9800 ?
C237 H23C . 0.9800 ?
O11 S11 . 1.486(3) ?
O12 S12 . 1.496(3) ?
O13 S13 . 1.494(3) ?
O21 S21 . 1.492(3) ?
O22 S22 . 1.495(3) ?
O23 S23 . 1.486(3) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C14 C10 C11 C12 . . . . -0.8(5) ?
S11 C10 C11 C12 . . . . 175.3(3) ?
Fe1 C10 C11 C12 . . . . 59.2(3) ?
C14 C10 C11 S12 . . . . 179.5(3) ?
S11 C10 C11 S12 . . . . -4.4(6) ?
Fe1 C10 C11 S12 . . . . -120.5(4) ?
C14 C10 C11 Fe1 . . . . -60.0(3) ?
S11 C10 C11 Fe1 . . . . 116.1(4) ?
C10 C11 C12 C13 . . . . 0.9(5) ?
S12 C11 C12 C13 . . . . -179.4(3) ?
Fe1 C11 C12 C13 . . . . 59.8(3) ?
C10 C11 C12 S13 . . . . -175.5(3) ?
S12 C11 C12 S13 . . . . 4.2(6) ?
Fe1 C11 C12 S13 . . . . -116.6(4) ?
C10 C11 C12 Fe1 . . . . -59.0(3) ?
S12 C11 C12 Fe1 . . . . 120.8(4) ?
C11 C12 C13 C14 . . . . -0.6(5) ?
S13 C12 C13 C14 . . . . 176.1(3) ?
Fe1 C12 C13 C14 . . . . 58.1(3) ?
C11 C12 C13 Fe1 . . . . -58.7(3) ?
S13 C12 C13 Fe1 . . . . 118.0(3) ?
C12 C13 C14 C10 . . . . 0.2(5) ?
Fe1 C13 C14 C10 . . . . 57.9(3) ?
C12 C13 C14 Fe1 . . . . -57.7(3) ?
C11 C10 C14 C13 . . . . 0.4(5) ?
S11 C10 C14 C13 . . . . -176.0(3) ?
Fe1 C10 C14 C13 . . . . -59.0(3) ?
C11 C10 C14 Fe1 . . . . 59.4(3) ?
S11 C10 C14 Fe1 . . . . -117.0(3) ?
C19 C15 C16 C17 . . . . 0.6(5) ?
Fe1 C15 C16 C17 . . . . -58.9(3) ?
C19 C15 C16 Fe1 . . . . 59.5(3) ?
C15 C16 C17 C18 . . . . -0.5(5) ?
Fe1 C16 C17 C18 . . . . -59.5(3) ?
C15 C16 C17 Fe1 . . . . 59.0(3) ?
C16 C17 C18 C19 . . . . 0.2(5) ?
Fe1 C17 C18 C19 . . . . -59.4(3) ?
C16 C17 C18 Fe1 . . . . 59.6(3) ?
C16 C15 C19 C18 . . . . -0.5(6) ?
Fe1 C15 C19 C18 . . . . 59.3(3) ?
C16 C15 C19 Fe1 . . . . -59.9(3) ?
C17 C18 C19 C15 . . . . 0.2(6) ?
Fe1 C18 C19 C15 . . . . -59.5(4) ?
C17 C18 C19 Fe1 . . . . 59.8(3) ?
C24 C20 C21 C22 . . . . 1.4(5) ?
S21 C20 C21 C22 . . . . -172.3(3) ?
Fe2 C20 C21 C22 . . . . -58.8(3) ?
C24 C20 C21 S22 . . . . -173.9(3) ?
S21 C20 C21 S22 . . . . 12.5(6) ?
Fe2 C20 C21 S22 . . . . 125.9(3) ?
C24 C20 C21 Fe2 . . . . 60.2(3) ?
S21 C20 C21 Fe2 . . . . -113.5(4) ?
C20 C21 C22 C23 . . . . -1.5(5) ?
S22 C21 C22 C23 . . . . 173.6(3) ?
Fe2 C21 C22 C23 . . . . -60.4(3) ?
C20 C21 C22 S23 . . . . 173.9(3) ?
S22 C21 C22 S23 . . . . -11.0(7) ?
Fe2 C21 C22 S23 . . . . 115.0(4) ?
C20 C21 C22 Fe2 . . . . 59.0(3) ?
S22 C21 C22 Fe2 . . . . -126.0(4) ?
C21 C22 C23 C24 . . . . 1.0(5) ?
S23 C22 C23 C24 . . . . -174.8(3) ?
Fe2 C22 C23 C24 . . . . -58.4(3) ?
C21 C22 C23 Fe2 . . . . 59.4(3) ?
S23 C22 C23 Fe2 . . . . -116.3(3) ?
C22 C23 C24 C20 . . . . -0.1(5) ?
Fe2 C23 C24 C20 . . . . -57.3(3) ?
C22 C23 C24 Fe2 . . . . 57.2(3) ?
C21 C20 C24 C23 . . . . -0.8(5) ?
S21 C20 C24 C23 . . . . 173.3(3) ?
Fe2 C20 C24 C23 . . . . 58.2(3) ?
C21 C20 C24 Fe2 . . . . -59.0(3) ?
S21 C20 C24 Fe2 . . . . 115.1(3) ?
C29 C25 C26 C27 . . . . -0.5(6) ?
Fe2 C25 C26 C27 . . . . 59.4(4) ?
C29 C25 C26 Fe2 . . . . -59.9(4) ?
C25 C26 C27 C28 . . . . 0.3(6) ?
Fe2 C26 C27 C28 . . . . 59.6(4) ?
C25 C26 C27 Fe2 . . . . -59.2(4) ?
C26 C27 C28 C29 . . . . 0.0(6) ?
Fe2 C27 C28 C29 . . . . 60.1(4) ?
C26 C27 C28 Fe2 . . . . -60.1(4) ?
C27 C28 C29 C25 . . . . -0.3(6) ?
Fe2 C28 C29 C25 . . . . 60.1(4) ?
C27 C28 C29 Fe2 . . . . -60.4(4) ?
C26 C25 C29 C28 . . . . 0.5(6) ?
Fe2 C25 C29 C28 . . . . -60.2(4) ?
C26 C25 C29 Fe2 . . . . 60.7(4) ?
C116 C111 C112 C113 . . . . 2.3(7) ?
S11 C111 C112 C113 . . . . 179.9(4) ?
C111 C112 C113 C114 . . . . -1.5(7) ?
C112 C113 C114 C115 . . . . 0.5(7) ?
C112 C113 C114 C117 . . . . -177.8(4) ?
C113 C114 C115 C116 . . . . -0.3(7) ?
C117 C114 C115 C116 . . . . 178.0(4) ?
C112 C111 C116 C115 . . . . -2.1(7) ?
S11 C111 C116 C115 . . . . -179.7(4) ?
C114 C115 C116 C111 . . . . 1.1(7) ?
C126 C121 C122 C123 . . . . -1.4(7) ?
S12 C121 C122 C123 . . . . -179.4(3) ?
C121 C122 C123 C124 . . . . 1.3(7) ?
C122 C123 C124 C125 . . . . -0.9(6) ?
C122 C123 C124 C127 . . . . 178.6(4) ?
C123 C124 C125 C126 . . . . 0.6(6) ?
C127 C124 C125 C126 . . . . -178.9(4) ?
C122 C121 C126 C125 . . . . 1.1(6) ?
S12 C121 C126 C125 . . . . 178.9(3) ?
C124 C125 C126 C121 . . . . -0.7(6) ?
C136 C131 C132 C133 . . . . 1.2(6) ?
S13 C131 C132 C133 . . . . -178.6(3) ?
C131 C132 C133 C134 . . . . 0.1(6) ?
C132 C133 C134 C135 . . . . -0.9(7) ?
C132 C133 C134 C137 . . . . 178.7(4) ?
C133 C134 C135 C136 . . . . 0.4(7) ?
C137 C134 C135 C136 . . . . -179.2(4) ?
C134 C135 C136 C131 . . . . 0.9(7) ?
C132 C131 C136 C135 . . . . -1.7(7) ?
S13 C131 C136 C135 . . . . 178.1(3) ?
C216 C211 C212 C213 . . . . 0.7(7) ?
S21 C211 C212 C213 . . . . -179.4(3) ?
C211 C212 C213 C214 . . . . 0.2(7) ?
C212 C213 C214 C215 . . . . -1.6(7) ?
C212 C213 C214 C217 . . . . 177.9(5) ?
C213 C214 C215 C216 . . . . 2.1(7) ?
C217 C214 C215 C216 . . . . -177.4(4) ?
C212 C211 C216 C215 . . . . -0.1(7) ?
S21 C211 C216 C215 . . . . 180.0(4) ?
C214 C215 C216 C211 . . . . -1.3(7) ?
C226 C221 C222 C223 . . . . -1.8(6) ?
S22 C221 C222 C223 . . . . 178.8(3) ?
C221 C222 C223 C224 . . . . 1.4(7) ?
C222 C223 C224 C225 . . . . -0.7(7) ?
C222 C223 C224 C227 . . . . 179.1(4) ?
C223 C224 C225 C226 . . . . 0.4(6) ?
C227 C224 C225 C226 . . . . -179.4(4) ?
C224 C225 C226 C221 . . . . -0.8(6) ?
C222 C221 C226 C225 . . . . 1.5(6) ?
S22 C221 C226 C225 . . . . -179.1(3) ?
C236 C231 C232 C233 . . . . -2.0(7) ?
S23 C231 C232 C233 . . . . 178.7(3) ?
C231 C232 C233 C234 . . . . 0.1(7) ?
C232 C233 C234 C235 . . . . 1.2(7) ?
C232 C233 C234 C237 . . . . -179.1(4) ?
C233 C234 C235 C236 . . . . -0.4(7) ?
C237 C234 C235 C236 . . . . 179.9(4) ?
C232 C231 C236 C235 . . . . 2.8(7) ?
S23 C231 C236 C235 . . . . -177.9(3) ?
C234 C235 C236 C231 . . . . -1.5(7) ?
C116 C111 S11 O11 . . . . 3.1(4) ?
C112 C111 S11 O11 . . . . -174.5(3) ?
C116 C111 S11 C10 . . . . -108.3(4) ?
C112 C111 S11 C10 . . . . 74.1(4) ?
C14 C10 S11 O11 . . . . 139.1(4) ?
C11 C10 S11 O11 . . . . -36.5(5) ?
Fe1 C10 S11 O11 . . . . 52.6(3) ?
C14 C10 S11 C111 . . . . -110.5(4) ?
C11 C10 S11 C111 . . . . 74.0(4) ?
Fe1 C10 S11 C111 . . . . 163.0(2) ?
C10 C11 S12 O12 . . . . 158.8(4) ?
C12 C11 S12 O12 . . . . -20.9(4) ?
Fe1 C11 S12 O12 . . . . 68.6(3) ?
C10 C11 S12 C121 . . . . -91.0(4) ?
C12 C11 S12 C121 . . . . 89.3(4) ?
Fe1 C11 S12 C121 . . . . 178.8(3) ?
C126 C121 S12 O12 . . . . 108.2(4) ?
C122 C121 S12 O12 . . . . -74.0(4) ?
C126 C121 S12 C11 . . . . -1.3(4) ?
C122 C121 S12 C11 . . . . 176.5(3) ?
C13 C12 S13 O13 . . . . -4.4(4) ?
C11 C12 S13 O13 . . . . 171.6(4) ?
Fe1 C12 S13 O13 . . . . 82.2(3) ?
C13 C12 S13 C131 . . . . 104.3(4) ?
C11 C12 S13 C131 . . . . -79.8(4) ?
Fe1 C12 S13 C131 . . . . -169.2(2) ?
C132 C131 S13 O13 . . . . -139.5(3) ?
C136 C131 S13 O13 . . . . 40.6(4) ?
C132 C131 S13 C12 . . . . 114.7(4) ?
C136 C131 S13 C12 . . . . -65.1(4) ?
C24 C20 S21 O21 . . . . -14.2(4) ?
C21 C20 S21 O21 . . . . 158.5(4) ?
Fe2 C20 S21 O21 . . . . 72.0(3) ?
C24 C20 S21 C211 . . . . 95.2(4) ?
C21 C20 S21 C211 . . . . -92.0(4) ?
Fe2 C20 S21 C211 . . . . -178.5(2) ?
C216 C211 S21 O21 . . . . 34.9(4) ?
C212 C211 S21 O21 . . . . -145.0(4) ?
C216 C211 S21 C20 . . . . -71.5(4) ?
C212 C211 S21 C20 . . . . 108.5(4) ?
C22 C21 S22 O22 . . . . 159.9(4) ?
C20 C21 S22 O22 . . . . -25.8(4) ?
Fe2 C21 S22 O22 . . . . 65.9(3) ?
C22 C21 S22 C221 . . . . -91.3(4) ?
C20 C21 S22 C221 . . . . 83.0(4) ?
Fe2 C21 S22 C221 . . . . 174.7(3) ?
C226 C221 S22 O22 . . . . 114.1(4) ?
C222 C221 S22 O22 . . . . -66.5(3) ?
C226 C221 S22 C21 . . . . 5.0(4) ?
C222 C221 S22 C21 . . . . -175.6(3) ?
C21 C22 S23 O23 . . . . -37.2(5) ?
C23 C22 S23 O23 . . . . 137.6(4) ?
Fe2 C22 S23 O23 . . . . 50.8(3) ?
C21 C22 S23 C231 . . . . 72.6(4) ?
C23 C22 S23 C231 . . . . -112.6(4) ?
Fe2 C22 S23 C231 . . . . 160.6(2) ?
C236 C231 S23 O23 . . . . -173.9(3) ?
C232 C231 S23 O23 . . . . 5.4(4) ?
C236 C231 S23 C22 . . . . 74.4(4) ?
C232 C231 S23 C22 . . . . -106.2(4) ?
