#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:07:00 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312654.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_2312654
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) (C19 H17 O2 S2)]'
_chemical_formula_moiety         'C24 H22 Fe O2 S2'
_chemical_formula_sum            'C24 H22 Fe O2 S2'
_chemical_formula_weight         462.38
_chemical_name_systematic
;
1,3-Bis[(4-methylbenzene)sulfinyl]ferrocene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 95.995(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1882(10)
_cell_length_b                   6.0383(4)
_cell_length_c                   20.4271(12)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2658
_cell_measurement_theta_min      2.9501
_cell_volume                     2108.5(2)
_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      296(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.680
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details
;
Flack x determined using 3063 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0418
_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)+(0.0371P)²+0.8351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                8415
_reflns_number_total             10422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ux3008.cif
_cod_data_source_block           compd_2b
_cod_depositor_comments
'Adding full bibliography for 2312653--2312658.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2312654
_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   0.913
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.5093(2) 0.6792(8) 0.1370(2) 0.0382(10) Uani d 1 . .
C C11 0.4876(2) 0.8068(8) 0.1899(2) 0.0423(11) Uani d 1 . .
H H11 0.500529 0.954121 0.198740 0.051 Uiso calc 1 . .
C C12 0.4420(2) 0.6667(8) 0.2275(2) 0.0416(11) Uani d 1 . .
C C13 0.4364(3) 0.4567(9) 0.1974(2) 0.0506(12) Uani d 1 . .
H H13 0.409920 0.335061 0.212077 0.061 Uiso calc 1 . .
C C14 0.4778(2) 0.4617(8) 0.1407(3) 0.0483(12) Uani d 1 . .
H H14 0.483272 0.345486 0.111637 0.058 Uiso calc 1 . .
C C15A 0.3430(4) 0.9532(14) 0.0758(6) 0.048(4) Uani d 0.45(3) A 1
H H15A 0.368006 1.082245 0.064628 0.058 Uiso calc 0.45(3) A 1
C C16A 0.3414(4) 0.755(2) 0.0418(3) 0.050(5) Uani d 0.45(3) A 1
H H16A 0.365230 0.727323 0.003818 0.060 Uiso calc 0.45(3) A 1
C C17A 0.2983(5) 0.6053(12) 0.0743(5) 0.075(9) Uani d 0.45(3) A 1
H H17A 0.288017 0.459056 0.061976 0.090 Uiso calc 0.45(3) A 1
C C18A 0.2732(3) 0.711(2) 0.1283(4) 0.078(10) Uani d 0.45(3) A 1
H H18A 0.243076 0.648176 0.158727 0.093 Uiso calc 0.45(3) A 1
C C19A 0.3008(6) 0.9259(18) 0.1292(4) 0.068(7) Uani d 0.45(3) A 1
H H19A 0.292511 1.033328 0.160369 0.082 Uiso calc 0.45(3) A 1
C C15B 0.3277(5) 0.9628(11) 0.0997(6) 0.066(4) Uani d 0.55(3) A 2
H H15B 0.340516 1.110524 0.107916 0.079 Uiso calc 0.55(3) A 2
C C16B 0.3505(4) 0.832(2) 0.0464(4) 0.056(4) Uani d 0.55(3) A 2
H H16B 0.380682 0.880364 0.013956 0.068 Uiso calc 0.55(3) A 2
C C17B 0.3187(6) 0.6150(15) 0.0519(5) 0.052(4) Uani d 0.55(3) A 2
H H17B 0.324601 0.496903 0.023578 0.062 Uiso calc 0.55(3) A 2
C C18B 0.2763(4) 0.6111(18) 0.1085(6) 0.057(5) Uani d 0.55(3) A 2
H H18B 0.249774 0.490077 0.123481 0.068 Uiso calc 0.55(3) A 2
C C19B 0.2819(5) 0.826(2) 0.1380(3) 0.062(5) Uani d 0.55(3) A 2
H H19B 0.259618 0.869314 0.175606 0.075 Uiso calc 0.55(3) A 2
C C111 0.6594(2) 0.7200(9) 0.11568(19) 0.0375(9) Uani d 1 . .
C C112 0.6799(3) 0.5062(8) 0.1352(2) 0.0486(12) Uani d 1 . .
H H112 0.645068 0.389850 0.125968 0.058 Uiso calc 1 . .
C C113 0.7528(3) 0.4683(9) 0.1684(2) 0.0512(12) Uani d 1 . .
H H113 0.766215 0.325137 0.182149 0.061 Uiso calc 1 . .
C C114 0.8068(2) 0.6382(8) 0.1820(2) 0.0405(10) Uani d 1 . .
C C115 0.7858(3) 0.8452(9) 0.1586(3) 0.0564(13) Uani d 1 . .
H H115 0.821670 0.960386 0.165217 0.068 Uiso calc 1 . .
C C116 0.7123(3) 0.8881(8) 0.1252(3) 0.0537(12) Uani d 1 . .
H H116 0.699609 1.029691 0.109656 0.064 Uiso calc 1 . .
C C117 0.8844(3) 0.5945(10) 0.2199(2) 0.0587(14) Uani d 1 . .
H H11A 0.910161 0.732565 0.230930 0.088 Uiso calc 1 . .
H H11B 0.915975 0.507366 0.193565 0.088 Uiso calc 1 . .
H H11C 0.876897 0.515376 0.259519 0.088 Uiso calc 1 . .
C C131 0.4679(3) 0.6318(9) 0.3575(2) 0.0535(13) Uani d 1 . .
C C132 0.4543(3) 0.4296(11) 0.3842(2) 0.0569(14) Uani d 1 . .
H H132 0.408518 0.352457 0.371080 0.068 Uiso calc 1 . .
C C133 0.5100(3) 0.3409(10) 0.4314(2) 0.0593(14) Uani d 1 . .
H H133 0.500957 0.202260 0.448948 0.071 Uiso calc 1 . .
C C134 0.5781(3) 0.4520(11) 0.4529(2) 0.0611(15) Uani d 1 . .
C C135 0.5882(3) 0.6587(12) 0.4258(3) 0.0721(18) Uani d 1 . .
H H135 0.632843 0.739617 0.439823 0.086 Uiso calc 1 . .
C C136 0.5346(3) 0.7477(11) 0.3790(3) 0.0679(14) Uani d 1 . .
H H136 0.543259 0.886893 0.361621 0.082 Uiso calc 1 . .
C C137 0.6378(4) 0.3522(16) 0.5030(3) 0.097(3) Uani d 1 . .
H H13A 0.680807 0.296307 0.481495 0.146 Uiso calc 1 . .
H H13B 0.614441 0.233163 0.525230 0.146 Uiso calc 1 . .
H H13C 0.656441 0.463186 0.534495 0.146 Uiso calc 1 . .
C C20 0.0685(2) 0.2826(8) 0.2720(2) 0.0393(10) Uani d 1 . .
C C21 0.0250(2) 0.1246(8) 0.3052(2) 0.0398(10) Uani d 1 . .
H H21 0.015118 -0.021861 0.292886 0.048 Uiso calc 1 . .
C C22 -0.0005(2) 0.2355(9) 0.36093(19) 0.0391(9) Uani d 1 . .
C C23 0.0273(2) 0.4595(8) 0.3621(2) 0.0427(10) Uani d 1 . .
H H23 0.018840 0.566381 0.393374 0.051 Uiso calc 1 . .
C C24 0.0700(2) 0.4884(8) 0.3068(2) 0.0433(11) Uani d 1 . .
H H24 0.094551 0.617822 0.295306 0.052 Uiso calc 1 . .
C C25A 0.1747(5) -0.0229(10) 0.4093(5) 0.084(10) Uani d 0.50(3) B 1
H H25A 0.158313 -0.169619 0.406157 0.101 Uiso calc 0.50(3) B 1
C C26A 0.1567(5) 0.129(2) 0.4569(4) 0.071(7) Uani d 0.50(3) B 1
H H26A 0.126227 0.101776 0.491032 0.085 Uiso calc 0.50(3) B 1
C C27A 0.1925(6) 0.3301(16) 0.4442(5) 0.064(5) Uani d 0.50(3) B 1
H H27A 0.190021 0.459845 0.468467 0.076 Uiso calc 0.50(3) B 1
C C28A 0.2326(4) 0.3020(13) 0.3888(5) 0.063(7) Uani d 0.50(3) B 1
H H28A 0.261542 0.409744 0.369653 0.076 Uiso calc 0.50(3) B 1
C C29A 0.2216(4) 0.0839(16) 0.3672(3) 0.078(9) Uani d 0.50(3) B 1
H H29A 0.241941 0.020712 0.331143 0.094 Uiso calc 0.50(3) B 1
C C25B 0.2008(5) -0.0141(13) 0.3759(5) 0.053(4) Uani d 0.50(3) B 2
H H25B 0.200453 -0.144022 0.351374 0.063 Uiso calc 0.50(3) B 2
C C26B 0.1645(4) 0.0174(15) 0.4342(5) 0.052(5) Uani d 0.50(3) B 2
H H26B 0.136154 -0.088154 0.454870 0.062 Uiso calc 0.50(3) B 2
C C27B 0.1790(5) 0.2378(19) 0.4557(3) 0.055(5) Uani d 0.50(3) B 2
H H27B 0.161852 0.302490 0.492955 0.066 Uiso calc 0.50(3) B 2
C C28B 0.2243(5) 0.3425(11) 0.4106(5) 0.044(4) Uani d 0.50(3) B 2
H H28B 0.242043 0.488051 0.413006 0.053 Uiso calc 0.50(3) B 2
C C29B 0.2377(3) 0.1868(19) 0.3613(4) 0.041(3) Uani d 0.50(3) B 2
H H29B 0.265900 0.212097 0.325500 0.050 Uiso calc 0.50(3) B 2
C C211 0.0415(2) 0.3108(8) 0.1406(2) 0.0413(11) Uani d 1 . .
C C212 0.0455(3) 0.5199(9) 0.1144(2) 0.0491(12) Uani d 1 . .
H H212 0.087483 0.612358 0.127757 0.059 Uiso calc 1 . .
C C213 -0.0137(3) 0.5911(9) 0.0680(2) 0.0501(12) Uani d 1 . .
H H213 -0.010608 0.731449 0.049673 0.060 Uiso calc 1 . .
C C214 -0.0769(3) 0.4586(10) 0.0484(2) 0.0498(12) Uani d 1 . .
C C215 -0.0793(3) 0.2498(11) 0.0745(2) 0.0552(12) Uani d 1 . .
H H215 -0.121233 0.157627 0.060789 0.066 Uiso calc 1 . .
C C216 -0.0214(3) 0.1731(9) 0.1205(2) 0.0509(11) Uani d 1 . .
H H216 -0.024236 0.031311 0.137876 0.061 Uiso calc 1 . .
C C217 -0.1423(3) 0.5376(13) -0.0012(3) 0.0757(18) Uani d 1 . .
H H21A -0.138392 0.465928 -0.042685 0.114 Uiso calc 1 . .
H H21B -0.138420 0.695024 -0.006582 0.114 Uiso calc 1 . .
H H21C -0.191783 0.502110 0.014097 0.114 Uiso calc 1 . .
C C231 -0.1487(2) 0.1566(8) 0.3807(2) 0.0432(11) Uani d 1 . .
C C232 -0.1886(3) -0.0132(10) 0.3469(3) 0.0654(14) Uani d 1 . .
H H232 -0.166369 -0.153217 0.345295 0.078 Uiso calc 1 . .
C C233 -0.2633(3) 0.0288(11) 0.3152(3) 0.0722(17) Uani d 1 . .
H H233 -0.290210 -0.084932 0.291964 0.087 Uiso calc 1 . .
C C234 -0.2979(2) 0.2321(11) 0.3175(2) 0.0529(12) Uani d 1 . .
C C235 -0.2569(3) 0.3971(10) 0.3516(3) 0.0623(14) Uani d 1 . .
H H235 -0.279026 0.537158 0.353510 0.075 Uiso calc 1 . .
C C236 -0.1828(3) 0.3591(9) 0.3835(3) 0.0559(13) Uani d 1 . .
H H236 -0.156285 0.472843 0.407076 0.067 Uiso calc 1 . .
C C237 -0.3783(3) 0.2760(13) 0.2824(3) 0.0785(19) Uani d 1 . .
H H23A -0.417253 0.240325 0.311127 0.118 Uiso calc 1 . .
H H23B -0.385990 0.186115 0.243529 0.118 Uiso calc 1 . .
H H23C -0.382582 0.429537 0.270360 0.118 Uiso calc 1 . .
Fe Fe1 0.39158(3) 0.69826(9) 0.13410(3) 0.04035(17) Uani d 1 . .
Fe Fe2 0.11783(3) 0.23801(10) 0.36529(3) 0.03966(16) Uani d 1 . .
O O11 0.55703(18) 1.0230(6) 0.07242(18) 0.0653(10) Uani d 1 . .
O O13 0.3244(2) 0.6186(9) 0.2980(2) 0.0916(15) Uani d 1 . .
O O21 0.1187(2) -0.0267(7) 0.19813(18) 0.0763(11) Uani d 1 . .
O O23 -0.04328(18) 0.2446(7) 0.48090(14) 0.0643(9) Uani d 1 . .
S S11 0.56413(6) 0.7774(2) 0.07347(5) 0.0466(3) Uani d 1 . .
S S13 0.39663(8) 0.7506(3) 0.29697(6) 0.0676(4) Uani d 1 . .
S S21 0.11674(6) 0.2175(3) 0.20180(6) 0.0534(3) Uani d 1 . .
S S23 -0.05234(7) 0.1036(2) 0.42073(6) 0.0459(3) 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'
Fe Fe 0.3463 0.8444 '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'
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
C11 C10 C14 . . 109.3(4) ?
C11 C10 S11 . . 125.4(4) ?
C14 C10 S11 . . 125.3(4) ?
C11 C10 Fe1 . . 69.3(2) ?
C14 C10 Fe1 . . 70.7(2) ?
S11 C10 Fe1 . . 124.3(2) ?
C10 C11 C12 . . 107.0(4) ?
C10 C11 Fe1 . . 69.8(2) ?
C12 C11 Fe1 . . 69.4(3) ?
C10 C11 H11 . . 126.5 ?
C12 C11 H11 . . 126.5 ?
Fe1 C11 H11 . . 125.8 ?
C13 C12 C11 . . 108.3(4) ?
C13 C12 S13 . . 126.4(4) ?
C11 C12 S13 . . 125.1(4) ?
C13 C12 Fe1 . . 70.7(3) ?
C11 C12 Fe1 . . 69.1(2) ?
S13 C12 Fe1 . . 123.4(2) ?
C12 C13 C14 . . 108.6(4) ?
C12 C13 Fe1 . . 68.8(3) ?
C14 C13 Fe1 . . 70.0(3) ?
C12 C13 H13 . . 125.7 ?
C14 C13 H13 . . 125.7 ?
Fe1 C13 H13 . . 127.1 ?
C13 C14 C10 . . 106.7(4) ?
C13 C14 Fe1 . . 69.4(3) ?
C10 C14 Fe1 . . 68.4(2) ?
C13 C14 H14 . . 126.6 ?
C10 C14 H14 . . 126.6 ?
Fe1 C14 H14 . . 127.1 ?
C16A C15A C19A . . 108.0 ?
C16A C15A Fe1 . . 68.3(3) ?
C19A C15A Fe1 . . 70.7(2) ?
C16A C15A H15A . . 126.0 ?
C19A C15A H15A . . 126.0 ?
Fe1 C15A H15A . . 126.6 ?
C15A C16A C17A . . 108.0 ?
C15A C16A Fe1 . . 72.2(3) ?
C17A C16A Fe1 . . 68.8(3) ?
C15A C16A H16A . . 126.0 ?
C17A C16A H16A . . 126.0 ?
Fe1 C16A H16A . . 124.6 ?
C18A C17A C16A . . 108.0 ?
C18A C17A Fe1 . . 71.2(2) ?
C16A C17A Fe1 . . 70.9(2) ?
C18A C17A H17A . . 126.0 ?
C16A C17A H17A . . 126.0 ?
Fe1 C17A H17A . . 123.5 ?
C17A C18A C19A . . 108.0 ?
C17A C18A Fe1 . . 68.5(3) ?
C19A C18A Fe1 . . 72.1(3) ?
C17A C18A H18A . . 126.0 ?
C19A C18A H18A . . 126.0 ?
Fe1 C18A H18A . . 124.9 ?
C18A C19A C15A . . 108.0 ?
C18A C19A Fe1 . . 68.5(3) ?
C15A C19A Fe1 . . 70.3(2) ?
C18A C19A H19A . . 126.0 ?
C15A C19A H19A . . 126.0 ?
Fe1 C19A H19A . . 126.8 ?
C19B C15B C16B . . 108.0 ?
C19B C15B Fe1 . . 70.3(2) ?
C16B C15B Fe1 . . 69.4(2) ?
C19B C15B H15B . . 126.0 ?
C16B C15B H15B . . 126.0 ?
Fe1 C15B H15B . . 125.9 ?
C15B C16B C17B . . 108.0 ?
C15B C16B Fe1 . . 69.2(3) ?
C17B C16B Fe1 . . 70.4(3) ?
C15B C16B H16B . . 126.0 ?
C17B C16B H16B . . 126.0 ?
Fe1 C16B H16B . . 125.9 ?
C18B C17B C16B . . 108.0 ?
C18B C17B Fe1 . . 70.2(2) ?
C16B C17B Fe1 . . 68.5(3) ?
C18B C17B H17B . . 126.0 ?
C16B C17B H17B . . 126.0 ?
Fe1 C17B H17B . . 126.9 ?
C19B C18B C17B . . 108.0 ?
C19B C18B Fe1 . . 69.0(3) ?
C17B C18B Fe1 . . 69.1(2) ?
C19B C18B H18B . . 126.0 ?
C17B C18B H18B . . 126.0 ?
Fe1 C18B H18B . . 127.4 ?
C15B C19B C18B . . 108.0 ?
C15B C19B Fe1 . . 68.5(3) ?
C18B C19B Fe1 . . 70.3(3) ?
C15B C19B H19B . . 126.0 ?
C18B C19B H19B . . 126.0 ?
Fe1 C19B H19B . . 126.8 ?
C116 C111 C112 . . 120.4(4) ?
C116 C111 S11 . . 119.0(4) ?
C112 C111 S11 . . 120.5(3) ?
C113 C112 C111 . . 119.1(4) ?
C113 C112 H112 . . 120.4 ?
C111 C112 H112 . . 120.4 ?
C112 C113 C114 . . 121.8(5) ?
C112 C113 H113 . . 119.1 ?
C114 C113 H113 . . 119.1 ?
C115 C114 C113 . . 117.2(4) ?
C115 C114 C117 . . 121.9(4) ?
C113 C114 C117 . . 120.9(4) ?
C114 C115 C116 . . 122.0(4) ?
C114 C115 H115 . . 119.0 ?
C116 C115 H115 . . 119.0 ?
C111 C116 C115 . . 119.2(4) ?
C111 C116 H116 . . 120.4 ?
C115 C116 H116 . . 120.4 ?
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 ?
C132 C131 C136 . . 119.9(5) ?
C132 C131 S13 . . 119.9(4) ?
C136 C131 S13 . . 120.1(5) ?
C131 C132 C133 . . 119.1(5) ?
C131 C132 H132 . . 120.5 ?
C133 C132 H132 . . 120.5 ?
C134 C133 C132 . . 122.2(6) ?
C134 C133 H133 . . 118.9 ?
C132 C133 H133 . . 118.9 ?
C133 C134 C135 . . 116.5(5) ?
C133 C134 C137 . . 121.3(6) ?
C135 C134 C137 . . 122.1(6) ?
C136 C135 C134 . . 122.2(6) ?
C136 C135 H135 . . 118.9 ?
C134 C135 H135 . . 118.9 ?
C135 C136 C131 . . 120.1(6) ?
C135 C136 H136 . . 120.0 ?
C131 C136 H136 . . 120.0 ?
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 ?
C21 C20 C24 . . 109.2(4) ?
C21 C20 S21 . . 123.2(4) ?
C24 C20 S21 . . 127.5(3) ?
C21 C20 Fe2 . . 69.7(2) ?
C24 C20 Fe2 . . 70.3(2) ?
S21 C20 Fe2 . . 123.2(2) ?
C20 C21 C22 . . 106.5(4) ?
C20 C21 Fe2 . . 69.1(2) ?
C22 C21 Fe2 . . 69.3(2) ?
C20 C21 H21 . . 126.7 ?
C22 C21 H21 . . 126.7 ?
Fe2 C21 H21 . . 126.4 ?
C21 C22 C23 . . 109.0(4) ?
C21 C22 S23 . . 123.8(4) ?
C23 C22 S23 . . 127.0(4) ?
C21 C22 Fe2 . . 69.4(2) ?
C23 C22 Fe2 . . 70.2(2) ?
S23 C22 Fe2 . . 123.2(2) ?
C24 C23 C22 . . 107.5(4) ?
C24 C23 Fe2 . . 69.6(2) ?
C22 C23 Fe2 . . 68.6(2) ?
C24 C23 H23 . . 126.2 ?
C22 C23 H23 . . 126.2 ?
Fe2 C23 H23 . . 127.1 ?
C23 C24 C20 . . 107.7(4) ?
C23 C24 Fe2 . . 69.8(3) ?
C20 C24 Fe2 . . 68.5(2) ?
C23 C24 H24 . . 126.2 ?
C20 C24 H24 . . 126.2 ?
Fe2 C24 H24 . . 127.1 ?
C29A C25A C26A . . 108.0 ?
C29A C25A Fe2 . . 69.4(3) ?
C26A C25A Fe2 . . 70.3(2) ?
C29A C25A H25A . . 126.0 ?
C26A C25A H25A . . 126.0 ?
Fe2 C25A H25A . . 125.8 ?
C27A C26A C25A . . 108.0 ?
C27A C26A Fe2 . . 70.0(2) ?
C25A C26A Fe2 . . 69.3(2) ?
C27A C26A H26A . . 126.0 ?
C25A C26A H26A . . 126.0 ?
Fe2 C26A H26A . . 126.3 ?
C26A C27A C28A . . 108.0 ?
C26A C27A Fe2 . . 69.8(2) ?
C28A C27A Fe2 . . 69.4(3) ?
C26A C27A H27A . . 126.0 ?
C28A C27A H27A . . 126.0 ?
Fe2 C27A H27A . . 126.4 ?
C29A C28A C27A . . 108.0 ?
C29A C28A Fe2 . . 69.3(2) ?
C27A C28A Fe2 . . 70.3(2) ?
C29A C28A H28A . . 126.0 ?
C27A C28A H28A . . 126.0 ?
Fe2 C28A H28A . . 125.9 ?
C28A C29A C25A . . 108.0 ?
C28A C29A Fe2 . . 70.1(2) ?
C25A C29A Fe2 . . 70.0(3) ?
C28A C29A H29A . . 126.0 ?
C25A C29A H29A . . 126.0 ?
Fe2 C29A H29A . . 125.5 ?
C26B C25B C29B . . 108.0 ?
C26B C25B Fe2 . . 68.4(2) ?
C29B C25B Fe2 . . 70.7(3) ?
C26B C25B H25B . . 126.0 ?
C29B C25B H25B . . 126.0 ?
Fe2 C25B H25B . . 126.5 ?
C27B C26B C25B . . 108.0 ?
C27B C26B Fe2 . . 69.2(2) ?
C25B C26B Fe2 . . 71.5(2) ?
C27B C26B H26B . . 126.0 ?
C25B C26B H26B . . 126.0 ?
Fe2 C26B H26B . . 124.9 ?
C28B C27B C26B . . 108.0 ?
C28B C27B Fe2 . . 71.0(3) ?
C26B C27B Fe2 . . 70.1(2) ?
C28B C27B H27B . . 126.0 ?
C26B C27B H27B . . 126.0 ?
Fe2 C27B H27B . . 124.4 ?
C27B C28B C29B . . 108.0 ?
C27B C28B Fe2 . . 68.5(2) ?
C29B C28B Fe2 . . 71.3(2) ?
C27B C28B H28B . . 126.0 ?
C29B C28B H28B . . 126.0 ?
Fe2 C28B H28B . . 125.7 ?
C28B C29B C25B . . 108.0 ?
C28B C29B Fe2 . . 68.8(2) ?
C25B C29B Fe2 . . 69.7(2) ?
C28B C29B H29B . . 126.0 ?
C25B C29B H29B . . 126.0 ?
Fe2 C29B H29B . . 127.0 ?
C212 C211 C216 . . 120.2(4) ?
C212 C211 S21 . . 119.8(4) ?
C216 C211 S21 . . 119.9(4) ?
C211 C212 C213 . . 119.2(5) ?
C211 C212 H212 . . 120.4 ?
C213 C212 H212 . . 120.4 ?
C214 C213 C212 . . 121.4(5) ?
C214 C213 H213 . . 119.3 ?
C212 C213 H213 . . 119.3 ?
C215 C214 C213 . . 118.4(5) ?
C215 C214 C217 . . 120.1(5) ?
C213 C214 C217 . . 121.5(5) ?
C214 C215 C216 . . 121.8(5) ?
C214 C215 H215 . . 119.1 ?
C216 C215 H215 . . 119.1 ?
C215 C216 C211 . . 119.0(5) ?
C215 C216 H216 . . 120.5 ?
C211 C216 H216 . . 120.5 ?
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 ?
C236 C231 C232 . . 119.8(5) ?
C236 C231 S23 . . 121.4(4) ?
C232 C231 S23 . . 118.8(4) ?
C231 C232 C233 . . 118.8(5) ?
C231 C232 H232 . . 120.6 ?
C233 C232 H232 . . 120.6 ?
C234 C233 C232 . . 121.9(5) ?
C234 C233 H233 . . 119.1 ?
C232 C233 H233 . . 119.1 ?
C233 C234 C235 . . 117.9(5) ?
C233 C234 C237 . . 121.4(6) ?
C235 C234 C237 . . 120.7(6) ?
C234 C235 C236 . . 121.2(5) ?
C234 C235 H235 . . 119.4 ?
C236 C235 H235 . . 119.4 ?
C231 C236 C235 . . 120.4(5) ?
C231 C236 H236 . . 119.8 ?
C235 C236 H236 . . 119.8 ?
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 ?
C17A Fe1 C11 . . 176.2(3) ?
C11 Fe1 C15B . . 108.8(2) ?
C17A Fe1 C16A . . 40.31(13) ?
C11 Fe1 C16A . . 135.9(3) ?
C17A Fe1 C12 . . 142.3(3) ?
C11 Fe1 C12 . . 41.50(17) ?
C15B Fe1 C12 . . 124.5(3) ?
C16A Fe1 C12 . . 175.6(4) ?
C17A Fe1 C18A . . 40.21(13) ?
C11 Fe1 C18A . . 141.1(4) ?
C16A Fe1 C18A . . 67.12(19) ?
C12 Fe1 C18A . . 112.8(2) ?
C17A Fe1 C10 . . 137.8(4) ?
C11 Fe1 C10 . . 40.86(17) ?
C15B Fe1 C10 . . 124.1(3) ?
C16A Fe1 C10 . . 111.4(2) ?
C12 Fe1 C10 . . 68.74(16) ?
C18A Fe1 C10 . . 178.0(4) ?
C11 Fe1 C16B . . 124.1(3) ?
C15B Fe1 C16B . . 41.41(14) ?
C12 Fe1 C16B . . 161.6(4) ?
C10 Fe1 C16B . . 107.7(2) ?
C11 Fe1 C19B . . 124.0(3) ?
C15B Fe1 C19B . . 41.16(15) ?
C12 Fe1 C19B . . 107.7(2) ?
C10 Fe1 C19B . . 160.7(4) ?
C16B Fe1 C19B . . 69.3(2) ?
C17A Fe1 C13 . . 114.3(3) ?
C11 Fe1 C13 . . 69.05(19) ?
C15B Fe1 C13 . . 159.7(4) ?
C16A Fe1 C13 . . 143.8(4) ?
C12 Fe1 C13 . . 40.5(2) ?
C18A Fe1 C13 . . 111.9(3) ?
C10 Fe1 C13 . . 68.36(17) ?
C16B Fe1 C13 . . 156.6(4) ?
C19B Fe1 C13 . . 122.1(3) ?
C11 Fe1 C17B . . 159.6(4) ?
C15B Fe1 C17B . . 69.27(19) ?
C12 Fe1 C17B . . 156.3(4) ?
C10 Fe1 C17B . . 122.3(3) ?
C16B Fe1 C17B . . 41.10(13) ?
C19B Fe1 C17B . . 68.80(19) ?
C13 Fe1 C17B . . 120.0(3) ?
C17A Fe1 C14 . . 111.9(3) ?
C11 Fe1 C14 . . 69.27(19) ?
C15B Fe1 C14 . . 159.1(4) ?
C16A Fe1 C14 . . 114.5(3) ?
C12 Fe1 C14 . . 68.70(18) ?
C18A Fe1 C14 . . 138.0(4) ?
C10 Fe1 C14 . . 40.96(19) ?
C16B Fe1 C14 . . 121.3(3) ?
C19B Fe1 C14 . . 157.2(4) ?
C13 Fe1 C14 . . 40.59(19) ?
C17B Fe1 C14 . . 105.0(2) ?
C29A Fe2 C28A . . 40.56(15) ?
C29A Fe2 C25A . . 40.59(14) ?
C28A Fe2 C25A . . 68.1(2) ?
C29A Fe2 C20 . . 111.4(2) ?
C28A Fe2 C20 . . 120.2(3) ?
C25A Fe2 C20 . . 131.4(3) ?
C29A Fe2 C22 . . 151.9(3) ?
C28A Fe2 C22 . . 164.4(4) ?
C25A Fe2 C22 . . 116.8(3) ?
C20 Fe2 C22 . . 68.84(16) ?
C20 Fe2 C27B . . 170.2(4) ?
C22 Fe2 C27B . . 117.6(3) ?
C29A Fe2 C27A . . 68.0(2) ?
C28A Fe2 C27A . . 40.33(13) ?
C25A Fe2 C27A . . 67.86(18) ?
C20 Fe2 C27A . . 151.7(4) ?
C22 Fe2 C27A . . 125.8(3) ?
C29A Fe2 C21 . . 119.8(3) ?
C28A Fe2 C21 . . 153.7(4) ?
C25A Fe2 C21 . . 108.7(2) ?
C20 Fe2 C21 . . 41.23(17) ?
C22 Fe2 C21 . . 41.26(16) ?
C27B Fe2 C21 . . 148.4(4) ?
C27A Fe2 C21 . . 164.8(4) ?
C29A Fe2 C26A . . 68.02(19) ?
C28A Fe2 C26A . . 67.84(19) ?
C25A Fe2 C26A . . 40.38(13) ?
C20 Fe2 C26A . . 167.9(4) ?
C22 Fe2 C26A . . 105.7(3) ?
C27A Fe2 C26A . . 40.22(12) ?
C21 Fe2 C26A . . 127.7(3) ?
C20 Fe2 C26B . . 146.5(4) ?
C22 Fe2 C26B . . 110.2(3) ?
C27B Fe2 C26B . . 40.70(12) ?
C21 Fe2 C26B . . 115.2(3) ?
C29A Fe2 C24 . . 131.0(3) ?
C28A Fe2 C24 . . 108.7(2) ?
C25A Fe2 C24 . . 170.0(4) ?
C20 Fe2 C24 . . 41.18(18) ?
C22 Fe2 C24 . . 68.87(18) ?
C27B Fe2 C24 . . 132.1(4) ?
C27A Fe2 C24 . . 116.3(3) ?
C21 Fe2 C24 . . 69.70(18) ?
C26A Fe2 C24 . . 148.3(4) ?
C26B Fe2 C24 . . 172.1(4) ?
C29A Fe2 C23 . . 166.8(3) ?
C28A Fe2 C23 . . 127.1(3) ?
C25A Fe2 C23 . . 148.9(4) ?
C20 Fe2 C23 . . 68.91(17) ?
C22 Fe2 C23 . . 41.19(19) ?
C27B Fe2 C23 . . 110.5(3) ?
C27A Fe2 C23 . . 105.2(3) ?
C21 Fe2 C23 . . 69.75(18) ?
C26A Fe2 C23 . . 114.6(4) ?
C26B Fe2 C23 . . 133.7(4) ?
C24 Fe2 C23 . . 40.63(17) ?
O11 S11 C10 . . 107.1(2) ?
O11 S11 C111 . . 105.5(2) ?
C10 S11 C111 . . 96.34(18) ?
O13 S13 C12 . . 107.4(3) ?
O13 S13 C131 . . 106.8(3) ?
C12 S13 C131 . . 96.4(2) ?
O21 S21 C20 . . 106.1(2) ?
O21 S21 C211 . . 107.3(2) ?
C20 S21 C211 . . 97.51(18) ?
O23 S23 C22 . . 107.1(2) ?
O23 S23 C231 . . 106.6(2) ?
C22 S23 C231 . . 96.41(19) ?
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 C11 . 1.409(6) ?
C10 C14 . 1.426(7) ?
C10 S11 . 1.783(4) ?
C10 Fe1 . 2.022(4) ?
C11 C12 . 1.430(6) ?
C11 Fe1 . 2.015(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.409(7) ?
C12 S13 . 1.764(4) ?
C12 Fe1 . 2.020(4) ?
C13 C14 . 1.421(7) ?
C13 Fe1 . 2.045(5) ?
C13 H13 . 0.9300 ?
C14 Fe1 . 2.053(5) ?
C14 H14 . 0.9300 ?
C15A C16A . 1.382(4) ?
C15A C19A . 1.382(4) ?
C15A Fe1 . 2.068(7) ?
C15A H15A . 0.9300 ?
C16A C17A . 1.382(4) ?
C16A Fe1 . 2.018(5) ?
C16A H16A . 0.9300 ?
C17A C18A . 1.382(4) ?
C17A Fe1 . 1.992(6) ?
C17A H17A . 0.9300 ?
C18A C19A . 1.382(4) ?
C18A Fe1 . 2.026(5) ?
C18A H18A . 0.9300 ?
C19A Fe1 . 2.073(7) ?
C19A H19A . 0.9300 ?
C15B C19B . 1.430(4) ?
C15B C16B . 1.430(4) ?
C15B Fe1 . 2.022(7) ?
C15B H15B . 0.9300 ?
C16B C17B . 1.430(4) ?
C16B Fe1 . 2.024(6) ?
C16B H16B . 0.9300 ?
C17B C18B . 1.430(4) ?
C17B Fe1 . 2.050(7) ?
C17B H17B . 0.9300 ?
C18B C19B . 1.430(4) ?
C18B Fe1 . 2.064(6) ?
C18B H18B . 0.9300 ?
C19B Fe1 . 2.046(6) ?
C19B H19B . 0.9300 ?
C111 C116 . 1.363(6) ?
C111 C112 . 1.386(7) ?
C111 S11 . 1.803(4) ?
C112 C113 . 1.380(6) ?
C112 H112 . 0.9300 ?
C113 C114 . 1.391(7) ?
C113 H113 . 0.9300 ?
C114 C115 . 1.373(7) ?
C114 C117 . 1.494(6) ?
C115 C116 . 1.396(6) ?
C115 H115 . 0.9300 ?
C116 H116 . 0.9300 ?
C117 H11A . 0.9600 ?
C117 H11B . 0.9600 ?
C117 H11C . 0.9600 ?
C131 C132 . 1.368(8) ?
C131 C136 . 1.375(7) ?
C131 S13 . 1.797(6) ?
C132 C133 . 1.392(7) ?
C132 H132 . 0.9300 ?
C133 C134 . 1.382(7) ?
C133 H133 . 0.9300 ?
C134 C135 . 1.384(9) ?
C134 C137 . 1.498(8) ?
C135 C136 . 1.366(8) ?
C135 H135 . 0.9300 ?
C136 H136 . 0.9300 ?
C137 H13A . 0.9600 ?
C137 H13B . 0.9600 ?
C137 H13C . 0.9600 ?
C20 C21 . 1.426(6) ?
C20 C24 . 1.430(6) ?
C20 S21 . 1.775(4) ?
C20 Fe2 . 2.021(4) ?
C21 C22 . 1.429(6) ?
C21 Fe2 . 2.029(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.434(7) ?
C22 S23 . 1.774(4) ?
C22 Fe2 . 2.027(4) ?
C23 C24 . 1.421(6) ?
C23 Fe2 . 2.048(4) ?
C23 H23 . 0.9300 ?
C24 Fe2 . 2.045(5) ?
C24 H24 . 0.9300 ?
C25A C29A . 1.396(4) ?
C25A C26A . 1.396(4) ?
C25A Fe2 . 2.015(6) ?
C25A H25A . 0.9300 ?
C26A C27A . 1.396(4) ?
C26A Fe2 . 2.029(6) ?
C26A H26A . 0.9300 ?
C27A C28A . 1.396(4) ?
C27A Fe2 . 2.031(6) ?
C27A H27A . 0.9300 ?
C28A C29A . 1.396(4) ?
C28A Fe2 . 2.018(5) ?
C28A H28A . 0.9300 ?
C29A Fe2 . 2.008(5) ?
C29A H29A . 0.9300 ?
C25B C26B . 1.415(4) ?
C25B C29B . 1.415(4) ?
C25B Fe2 . 2.082(6) ?
C25B H25B . 0.9300 ?
C26B C27B . 1.415(4) ?
C26B Fe2 . 2.041(6) ?
C26B H26B . 0.9300 ?
C27B C28B . 1.415(4) ?
C27B Fe2 . 2.028(5) ?
C27B H27B . 0.9300 ?
C28B C29B . 1.415(4) ?
C28B Fe2 . 2.061(5) ?
C28B H28B . 0.9300 ?
C29B Fe2 . 2.094(6) ?
C29B H29B . 0.9300 ?
C211 C212 . 1.375(7) ?
C211 C216 . 1.392(6) ?
C211 S21 . 1.794(5) ?
C212 C213 . 1.385(7) ?
C212 H212 . 0.9300 ?
C213 C214 . 1.375(7) ?
C213 H213 . 0.9300 ?
C214 C215 . 1.372(8) ?
C214 C217 . 1.510(7) ?
C215 C216 . 1.376(7) ?
C215 H215 . 0.9300 ?
C216 H216 . 0.9300 ?
C217 H21A . 0.9600 ?
C217 H21B . 0.9600 ?
C217 H21C . 0.9600 ?
C231 C236 . 1.360(7) ?
C231 C232 . 1.377(7) ?
C231 S23 . 1.799(5) ?
C232 C233 . 1.399(8) ?
C232 H232 . 0.9300 ?
C233 C234 . 1.367(9) ?
C233 H233 . 0.9300 ?
C234 C235 . 1.369(8) ?
C234 C237 . 1.511(6) ?
C235 C236 . 1.387(7) ?
C235 H235 . 0.9300 ?
C236 H236 . 0.9300 ?
C237 H23A . 0.9600 ?
C237 H23B . 0.9600 ?
C237 H23C . 0.9600 ?
O11 S11 . 1.488(4) ?
O13 S13 . 1.477(4) ?
O21 S21 . 1.477(4) ?
O23 S23 . 1.490(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 . . . . 0.2(5) ?
S11 C10 C11 C12 . . . . 177.8(3) ?
Fe1 C10 C11 C12 . . . . 59.8(3) ?
C14 C10 C11 Fe1 . . . . -59.5(3) ?
S11 C10 C11 Fe1 . . . . 118.0(3) ?
C10 C11 C12 C13 . . . . 0.0(5) ?
Fe1 C11 C12 C13 . . . . 60.0(3) ?
C10 C11 C12 S13 . . . . -176.9(3) ?
Fe1 C11 C12 S13 . . . . -116.9(3) ?
C10 C11 C12 Fe1 . . . . -60.0(3) ?
C11 C12 C13 C14 . . . . -0.2(5) ?
S13 C12 C13 C14 . . . . 176.6(3) ?
Fe1 C12 C13 C14 . . . . 58.8(3) ?
C11 C12 C13 Fe1 . . . . -59.0(3) ?
S13 C12 C13 Fe1 . . . . 117.8(3) ?
C12 C13 C14 C10 . . . . 0.3(5) ?
Fe1 C13 C14 C10 . . . . 58.4(3) ?
C12 C13 C14 Fe1 . . . . -58.1(3) ?
C11 C10 C14 C13 . . . . -0.3(5) ?
S11 C10 C14 C13 . . . . -177.9(3) ?
Fe1 C10 C14 C13 . . . . -59.0(3) ?
C11 C10 C14 Fe1 . . . . 58.7(3) ?
S11 C10 C14 Fe1 . . . . -118.9(3) ?
C19A C15A C16A C17A . . . . 0.0 ?
Fe1 C15A C16A C17A . . . . 59.8(2) ?
C19A C15A C16A Fe1 . . . . -59.8(2) ?
C15A C16A C17A C18A . . . . 0.0 ?
Fe1 C16A C17A C18A . . . . 61.9(3) ?
C15A C16A C17A Fe1 . . . . -61.9(3) ?
C16A C17A C18A C19A . . . . 0.0 ?
Fe1 C17A C18A C19A . . . . 61.7(3) ?
C16A C17A C18A Fe1 . . . . -61.7(3) ?
C17A C18A C19A C15A . . . . 0.0 ?
Fe1 C18A C19A C15A . . . . 59.4(2) ?
C17A C18A C19A Fe1 . . . . -59.4(2) ?
C16A C15A C19A C18A . . . . 0.0 ?
Fe1 C15A C19A C18A . . . . -58.3(3) ?
C16A C15A C19A Fe1 . . . . 58.3(3) ?
C19B C15B C16B C17B . . . . 0.0 ?
Fe1 C15B C16B C17B . . . . 60.0(3) ?
C19B C15B C16B Fe1 . . . . -60.0(3) ?
C15B C16B C17B C18B . . . . 0.0 ?
Fe1 C16B C17B C18B . . . . 59.2(2) ?
C15B C16B C17B Fe1 . . . . -59.2(2) ?
C16B C17B C18B C19B . . . . 0.0 ?
Fe1 C17B C18B C19B . . . . 58.2(3) ?
C16B C17B C18B Fe1 . . . . -58.2(3) ?
C16B C15B C19B C18B . . . . 0.0 ?
Fe1 C15B C19B C18B . . . . -59.4(3) ?
C16B C15B C19B Fe1 . . . . 59.4(3) ?
C17B C18B C19B C15B . . . . 0.0 ?
Fe1 C18B C19B C15B . . . . 58.3(2) ?
C17B C18B C19B Fe1 . . . . -58.3(2) ?
C116 C111 C112 C113 . . . . 4.4(7) ?
S11 C111 C112 C113 . . . . -178.9(4) ?
C111 C112 C113 C114 . . . . -1.1(8) ?
C112 C113 C114 C115 . . . . -2.5(7) ?
C112 C113 C114 C117 . . . . 178.1(5) ?
C113 C114 C115 C116 . . . . 2.9(8) ?
C117 C114 C115 C116 . . . . -177.7(5) ?
C112 C111 C116 C115 . . . . -4.1(7) ?
S11 C111 C116 C115 . . . . 179.2(4) ?
C114 C115 C116 C111 . . . . 0.3(8) ?
C136 C131 C132 C133 . . . . -2.2(7) ?
S13 C131 C132 C133 . . . . -179.6(4) ?
C131 C132 C133 C134 . . . . 1.0(8) ?
C132 C133 C134 C135 . . . . 0.7(8) ?
C132 C133 C134 C137 . . . . -179.1(5) ?
C133 C134 C135 C136 . . . . -1.4(8) ?
C137 C134 C135 C136 . . . . 178.5(6) ?
C134 C135 C136 C131 . . . . 0.2(9) ?
C132 C131 C136 C135 . . . . 1.6(8) ?
S13 C131 C136 C135 . . . . 179.0(4) ?
C24 C20 C21 C22 . . . . 0.1(5) ?
S21 C20 C21 C22 . . . . 176.5(3) ?
Fe2 C20 C21 C22 . . . . 59.5(3) ?
C24 C20 C21 Fe2 . . . . -59.4(3) ?
S21 C20 C21 Fe2 . . . . 117.1(3) ?
C20 C21 C22 C23 . . . . -0.1(5) ?
Fe2 C21 C22 C23 . . . . 59.2(3) ?
C20 C21 C22 S23 . . . . -176.2(3) ?
Fe2 C21 C22 S23 . . . . -116.9(3) ?
C20 C21 C22 Fe2 . . . . -59.3(3) ?
C21 C22 C23 C24 . . . . 0.2(5) ?
S23 C22 C23 C24 . . . . 176.0(3) ?
Fe2 C22 C23 C24 . . . . 58.9(3) ?
C21 C22 C23 Fe2 . . . . -58.7(3) ?
S23 C22 C23 Fe2 . . . . 117.2(3) ?
C22 C23 C24 C20 . . . . -0.1(5) ?
Fe2 C23 C24 C20 . . . . 58.2(3) ?
C22 C23 C24 Fe2 . . . . -58.3(3) ?
C21 C20 C24 C23 . . . . 0.0(5) ?
S21 C20 C24 C23 . . . . -176.2(3) ?
Fe2 C20 C24 C23 . . . . -59.0(3) ?
C21 C20 C24 Fe2 . . . . 59.0(3) ?
S21 C20 C24 Fe2 . . . . -117.3(3) ?
C29A C25A C26A C27A . . . . 0.0 ?
Fe2 C25A C26A C27A . . . . -59.5(3) ?
C29A C25A C26A Fe2 . . . . 59.5(3) ?
C25A C26A C27A C28A . . . . 0.0 ?
Fe2 C26A C27A C28A . . . . -59.0(3) ?
C25A C26A C27A Fe2 . . . . 59.0(3) ?
C26A C27A C28A C29A . . . . 0.0 ?
Fe2 C27A C28A C29A . . . . -59.3(2) ?
C26A C27A C28A Fe2 . . . . 59.3(2) ?
C27A C28A C29A C25A . . . . 0.0 ?
Fe2 C28A C29A C25A . . . . -59.9(2) ?
C27A C28A C29A Fe2 . . . . 59.9(2) ?
C26A C25A C29A C28A . . . . 0.0 ?
Fe2 C25A C29A C28A . . . . 60.0(2) ?
C26A C25A C29A Fe2 . . . . -60.0(2) ?
C29B C25B C26B C27B . . . . 0.0 ?
Fe2 C25B C26B C27B . . . . -59.8(2) ?
C29B C25B C26B Fe2 . . . . 59.8(2) ?
C25B C26B C27B C28B . . . . 0.0 ?
Fe2 C26B C27B C28B . . . . -61.2(3) ?
C25B C26B C27B Fe2 . . . . 61.2(3) ?
C26B C27B C28B C29B . . . . 0.0 ?
Fe2 C27B C28B C29B . . . . -60.7(2) ?
C26B C27B C28B Fe2 . . . . 60.7(2) ?
C27B C28B C29B C25B . . . . 0.0 ?
Fe2 C28B C29B C25B . . . . -58.9(2) ?
C27B C28B C29B Fe2 . . . . 58.9(2) ?
C26B C25B C29B C28B . . . . 0.0 ?
Fe2 C25B C29B C28B . . . . 58.4(2) ?
C26B C25B C29B Fe2 . . . . -58.4(2) ?
C216 C211 C212 C213 . . . . 0.0(7) ?
S21 C211 C212 C213 . . . . -178.9(3) ?
C211 C212 C213 C214 . . . . 1.1(7) ?
C212 C213 C214 C215 . . . . -1.9(7) ?
C212 C213 C214 C217 . . . . 178.8(5) ?
C213 C214 C215 C216 . . . . 1.5(7) ?
C217 C214 C215 C216 . . . . -179.1(5) ?
C214 C215 C216 C211 . . . . -0.5(7) ?
C212 C211 C216 C215 . . . . -0.3(7) ?
S21 C211 C216 C215 . . . . 178.6(3) ?
C236 C231 C232 C233 . . . . 1.2(8) ?
S23 C231 C232 C233 . . . . -179.4(4) ?
C231 C232 C233 C234 . . . . -0.8(9) ?
C232 C233 C234 C235 . . . . 0.4(8) ?
C232 C233 C234 C237 . . . . 179.4(5) ?
C233 C234 C235 C236 . . . . -0.6(8) ?
C237 C234 C235 C236 . . . . -179.5(5) ?
C232 C231 C236 C235 . . . . -1.3(8) ?
S23 C231 C236 C235 . . . . 179.3(4) ?
C234 C235 C236 C231 . . . . 1.0(8) ?
C11 C10 S11 O11 . . . . -20.2(4) ?
C14 C10 S11 O11 . . . . 157.0(4) ?
Fe1 C10 S11 O11 . . . . 67.5(3) ?
C11 C10 S11 C111 . . . . 88.2(4) ?
C14 C10 S11 C111 . . . . -94.6(4) ?
Fe1 C10 S11 C111 . . . . 175.9(3) ?
C116 C111 S11 O11 . . . . -14.2(4) ?
C112 C111 S11 O11 . . . . 169.0(4) ?
C116 C111 S11 C10 . . . . -123.9(4) ?
C112 C111 S11 C10 . . . . 59.3(4) ?
C13 C12 S13 O13 . . . . -28.1(5) ?
C11 C12 S13 O13 . . . . 148.2(4) ?
Fe1 C12 S13 O13 . . . . 61.6(4) ?
C13 C12 S13 C131 . . . . 81.8(4) ?
C11 C12 S13 C131 . . . . -101.9(4) ?
Fe1 C12 S13 C131 . . . . 171.5(3) ?
C132 C131 S13 O13 . . . . 12.6(5) ?
C136 C131 S13 O13 . . . . -164.8(4) ?
C132 C131 S13 C12 . . . . -97.8(4) ?
C136 C131 S13 C12 . . . . 84.8(4) ?
C21 C20 S21 O21 . . . . -13.9(4) ?
C24 C20 S21 O21 . . . . 161.8(4) ?
Fe2 C20 S21 O21 . . . . 72.2(3) ?
C21 C20 S21 C211 . . . . 96.5(4) ?
C24 C20 S21 C211 . . . . -87.7(4) ?
Fe2 C20 S21 C211 . . . . -177.4(3) ?
C212 C211 S21 O21 . . . . -154.4(4) ?
C216 C211 S21 O21 . . . . 26.8(4) ?
C212 C211 S21 C20 . . . . 96.1(4) ?
C216 C211 S21 C20 . . . . -82.7(4) ?
C21 C22 S23 O23 . . . . 160.2(3) ?
C23 C22 S23 O23 . . . . -15.1(4) ?
Fe2 C22 S23 O23 . . . . 74.1(3) ?
C21 C22 S23 C231 . . . . -90.2(4) ?
C23 C22 S23 C231 . . . . 94.5(4) ?
Fe2 C22 S23 C231 . . . . -176.3(3) ?
C236 C231 S23 O23 . . . . 32.5(5) ?
C232 C231 S23 O23 . . . . -146.9(4) ?
C236 C231 S23 C22 . . . . -77.6(4) ?
C232 C231 S23 C22 . . . . 103.0(4) ?
