#------------------------------------------------------------------------------
#$Date: 2022-07-30 01:49:57 +0300 (Sat, 30 Jul 2022) $
#$Revision: 277003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710849.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_7710849
loop_
_publ_author_name
'Hoshino, Norihisa'
'Hayashi, Akari'
'Akutagawa, Tomoyuki'
_publ_section_title
;
 The strong correlations between thermal conductivities and electronic
 spin states in crystals of Fe(III) spin crossover complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01597H
_journal_year                    2022
_chemical_formula_sum            'C23 H30 F3 Fe N4 O5 S'
_chemical_formula_weight         587.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-20 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                117.891(8)
_cell_angle_beta                 92.564(6)
_cell_angle_gamma                98.773(7)
_cell_formula_units_Z            4
_cell_length_a                   9.6648(3)
_cell_length_b                   17.3665(6)
_cell_length_c                   18.0637(6)
_cell_measurement_reflns_used    15912
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      68.070
_cell_measurement_theta_min      4.670
_cell_volume                     2624.9(3)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2011)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2011)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2011)'
_computing_molecular_graphics    'Mercury (CCDC, 2020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29366
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.150
_diffrn_reflns_theta_min         4.671
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    5.907
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4537
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 2011)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_preparation       'Magnetic properties,Thermal Conductivity'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.054
_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     671
_refine_ls_number_reflns         9349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²+1.7333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6201
_reflns_number_total             9349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01597h2.cif
_cod_data_source_block           2_300K
_cod_original_cell_volume        2624.8(2)
_cod_database_code               7710849
_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   0.590
_shelx_estimated_absorpt_t_max   0.590
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36134(6) 0.68781(4) 0.93128(3) 0.04635(17) Uani 1 1 d . . . . .
Fe2 Fe 0.47399(7) 0.23783(4) 0.49204(4) 0.04910(18) Uani 1 1 d . . . . .
S1 S 0.71786(13) 0.01303(8) 0.85113(8) 0.0706(3) Uani 1 1 d . . . . .
S2 S 0.32113(15) 0.14539(10) 0.70945(9) 0.0802(4) Uani 1 1 d . . . . .
F1 F 0.8466(4) -0.0977(2) 0.8716(2) 0.1193(11) Uani 1 1 d . . . . .
F2 F 0.9791(4) 0.0213(3) 0.8957(3) 0.191(2) Uani 1 1 d . . . . .
F3 F 0.9030(4) -0.0751(3) 0.7701(3) 0.1456(15) Uani 1 1 d . . . . .
F4 F 0.0641(5) 0.1617(6) 0.7020(4) 0.261(4) Uani 1 1 d . . . . .
F5 F 0.1485(4) 0.1841(3) 0.8198(3) 0.1591(17) Uani 1 1 d . . . . .
F6 F 0.0976(6) 0.0568(4) 0.7198(3) 0.217(3) Uani 1 1 d . . . . .
O1 O 0.5207(3) 0.64107(17) 0.88761(16) 0.0564(7) Uani 1 1 d . . . . .
O2 O 0.2442(3) 0.57471(17) 0.88560(16) 0.0572(7) Uani 1 1 d . . . . .
O3 O 0.6082(4) -0.0613(2) 0.8004(2) 0.0926(11) Uani 1 1 d . . . . .
O4 O 0.7043(3) 0.0570(2) 0.93961(19) 0.0876(10) Uani 1 1 d . . . . .
O5 O 0.7591(5) 0.0728(2) 0.8188(3) 0.1189(14) Uani 1 1 d . . . . .
O6 O 0.6505(3) 0.30340(16) 0.49567(16) 0.0556(7) Uani 1 1 d . . . . .
O7 O 0.3927(3) 0.23941(17) 0.39752(16) 0.0604(7) Uani 1 1 d . . . . .
O8 O 0.3696(6) 0.2381(3) 0.7404(4) 0.177(2) Uani 1 1 d . . . . .
O9 O 0.3970(4) 0.1132(3) 0.7533(2) 0.1262(15) Uani 1 1 d . . . . .
O10 O 0.3073(4) 0.0980(3) 0.6222(2) 0.1289(16) Uani 1 1 d . . . . .
N1 N 0.4014(4) 0.6824(2) 1.03527(19) 0.0534(8) Uani 1 1 d . . . . .
N2 N 0.1921(3) 0.7409(2) 0.9877(2) 0.0575(9) Uani 1 1 d . . . . .
H1 H 0.223370 0.805615 1.018538 0.069 Uiso 1 1 calc R U . . .
N3 N 0.3228(3) 0.6965(2) 0.8285(2) 0.0520(8) Uani 1 1 d . . . . .
N4 N 0.4769(3) 0.8146(2) 0.97541(19) 0.0494(8) Uani 1 1 d . . . . .
H2 H 0.412613 0.855573 1.001060 0.059 Uiso 1 1 calc R U . . .
N5 N 0.5215(4) 0.1255(2) 0.4124(2) 0.0537(8) Uani 1 1 d . . . . .
N6 N 0.2889(3) 0.1570(2) 0.4860(2) 0.0554(9) Uani 1 1 d . . . . .
H3 H 0.299064 0.144605 0.533338 0.066 Uiso 1 1 calc R U . . .
N7 N 0.4265(3) 0.3509(2) 0.56986(19) 0.0513(8) Uani 1 1 d . . . . .
N8 N 0.5534(3) 0.2417(2) 0.60176(19) 0.0537(8) Uani 1 1 d . . . . .
H4 H 0.478579 0.209307 0.617263 0.064 Uiso 1 1 calc R U . . .
C1 C 0.5975(4) 0.6008(3) 0.9147(3) 0.0528(10) Uani 1 1 d . . . . .
C2 C 0.6933(5) 0.5549(3) 0.8640(3) 0.0626(12) Uani 1 1 d . . . . .
H5 H 0.696115 0.550331 0.810753 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7831(5) 0.5164(3) 0.8906(4) 0.0767(14) Uani 1 1 d . . . . .
H6 H 0.846510 0.486886 0.855583 0.092 Uiso 1 1 calc R U . . .
C4 C 0.7807(5) 0.5209(3) 0.9693(4) 0.0802(15) Uani 1 1 d . . . . .
H7 H 0.843386 0.495676 0.987600 0.096 Uiso 1 1 calc R U . . .
C5 C 0.6856(5) 0.5625(3) 1.0194(3) 0.0722(13) Uani 1 1 d . . . . .
H8 H 0.682251 0.564158 1.071487 0.087 Uiso 1 1 calc R U . . .
C6 C 0.5928(4) 0.6029(3) 0.9941(3) 0.0545(10) Uani 1 1 d . . . . .
C7 C 0.4951(5) 0.6448(3) 1.0501(3) 0.0582(11) Uani 1 1 d . . . . .
H9 H 0.500040 0.644623 1.101609 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3067(5) 0.7220(3) 1.0981(3) 0.0687(13) Uani 1 1 d . . . . .
H10 H 0.345684 0.784468 1.135218 0.082 Uiso 1 1 calc R U . . .
H11 H 0.295187 0.692299 1.132108 0.082 Uiso 1 1 calc R U . . .
C9 C 0.1672(5) 0.7112(3) 1.0511(3) 0.0697(13) Uani 1 1 d . . . . .
H12 H 0.119471 0.649380 1.023340 0.084 Uiso 1 1 calc R U . . .
H13 H 0.107699 0.746353 1.090094 0.084 Uiso 1 1 calc R U . . .
C10 C 0.0610(5) 0.7210(3) 0.9286(3) 0.0805(15) Uani 1 1 d . . . . .
H14 H 0.086440 0.740735 0.887940 0.097 Uiso 1 1 calc R U . . .
H15 H 0.028772 0.657096 0.897376 0.097 Uiso 1 1 calc R U . . .
C11 C -0.0562(6) 0.7607(4) 0.9670(4) 0.128(2) Uani 1 1 d . . . . .
H16 H -0.090869 0.736077 1.001936 0.153 Uiso 1 1 calc R U . . .
H17 H -0.130332 0.748401 0.923526 0.153 Uiso 1 1 calc R U . . .
H18 H -0.024924 0.823753 1.000866 0.153 Uiso 1 1 calc R U . . .
C12 C 0.1871(4) 0.5222(3) 0.8066(2) 0.0500(10) Uani 1 1 d . . . . .
C13 C 0.1187(4) 0.4355(3) 0.7844(3) 0.0593(11) Uani 1 1 d . . . . .
H19 H 0.118234 0.416842 0.824938 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0523(5) 0.3777(3) 0.7038(3) 0.0709(13) Uani 1 1 d . . . . .
H20 H 0.007860 0.320575 0.690477 0.085 Uiso 1 1 calc R U . . .
C15 C 0.0512(5) 0.4041(3) 0.6427(3) 0.0773(14) Uani 1 1 d . . . . .
H21 H 0.005302 0.364998 0.588424 0.093 Uiso 1 1 calc R U . . .
C16 C 0.1167(5) 0.4867(3) 0.6616(3) 0.0673(12) Uani 1 1 d . . . . .
H22 H 0.113922 0.503944 0.620076 0.081 Uiso 1 1 calc R U . . .
C17 C 0.1892(4) 0.5475(3) 0.7428(2) 0.0538(10) Uani 1 1 d . . . . .
C18 C 0.2573(4) 0.6340(3) 0.7572(3) 0.0582(11) Uani 1 1 d . . . . .
H23 H 0.253472 0.645325 0.711751 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3845(5) 0.7835(3) 0.8363(3) 0.0659(12) Uani 1 1 d . . . . .
H24 H 0.317462 0.822901 0.854809 0.079 Uiso 1 1 calc R U . . .
H25 H 0.408765 0.776398 0.782237 0.079 Uiso 1 1 calc R U . . .
C20 C 0.5142(5) 0.8211(3) 0.9000(3) 0.0629(12) Uani 1 1 d . . . . .
H26 H 0.587984 0.788090 0.876684 0.075 Uiso 1 1 calc R U . . .
H27 H 0.548494 0.882716 0.914957 0.075 Uiso 1 1 calc R U . . .
C21 C 0.6009(4) 0.8432(3) 1.0403(3) 0.0626(12) Uani 1 1 d . . . . .
H28 H 0.668349 0.805110 1.015877 0.075 Uiso 1 1 calc R U . . .
H29 H 0.570115 0.834805 1.086870 0.075 Uiso 1 1 calc R U . . .
C22 C 0.6743(5) 0.9385(3) 1.0745(3) 0.0812(15) Uani 1 1 d . . . . .
H30 H 0.714142 0.946102 1.030048 0.097 Uiso 1 1 calc R U . . .
H31 H 0.748118 0.953525 1.119094 0.097 Uiso 1 1 calc R U . . .
H32 H 0.607313 0.976665 1.096138 0.097 Uiso 1 1 calc R U . . .
C23 C 0.8718(7) -0.0351(4) 0.8489(4) 0.0940(18) Uani 1 1 d . . . . .
C24 C 0.7354(4) 0.2774(3) 0.4376(2) 0.0488(10) Uani 1 1 d . . . . .
C25 C 0.8502(5) 0.3407(3) 0.4426(3) 0.0581(11) Uani 1 1 d . . . . .
H33 H 0.862112 0.399025 0.485780 0.070 Uiso 1 1 calc R U . . .
C26 C 0.9450(5) 0.3188(3) 0.3855(3) 0.0688(12) Uani 1 1 d . . . . .
H34 H 1.020584 0.362186 0.391108 0.083 Uiso 1 1 calc R U . . .
C27 C 0.9305(5) 0.2333(4) 0.3196(3) 0.0744(14) Uani 1 1 d . . . . .
H35 H 0.994190 0.219312 0.280269 0.089 Uiso 1 1 calc R U . . .
C28 C 0.8203(5) 0.1695(3) 0.3132(3) 0.0668(12) Uani 1 1 d . . . . .
H36 H 0.810657 0.111612 0.269394 0.080 Uiso 1 1 calc R U . . .
C29 C 0.7222(4) 0.1893(3) 0.3709(2) 0.0520(10) Uani 1 1 d . . . . .
C30 C 0.6169(5) 0.1174(3) 0.3638(3) 0.0589(11) Uani 1 1 d . . . . .
H37 H 0.618054 0.060699 0.320586 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4201(5) 0.0472(3) 0.3998(3) 0.0695(13) Uani 1 1 d . . . . .
H38 H 0.443514 0.030679 0.442495 0.083 Uiso 1 1 calc R U . . .
H39 H 0.421431 -0.002585 0.344552 0.083 Uiso 1 1 calc R U . . .
C32 C 0.2773(5) 0.0720(3) 0.4067(3) 0.0695(13) Uani 1 1 d . . . . .
H40 H 0.247294 0.078797 0.358445 0.083 Uiso 1 1 calc R U . . .
H41 H 0.208267 0.025925 0.407960 0.083 Uiso 1 1 calc R U . . .
C33 C 0.1594(5) 0.1953(3) 0.4912(3) 0.0707(13) Uani 1 1 d . . . . .
H42 H 0.148483 0.208189 0.444771 0.085 Uiso 1 1 calc R U . . .
H43 H 0.173037 0.251227 0.543325 0.085 Uiso 1 1 calc R U . . .
C34 C 0.0247(5) 0.1372(3) 0.4887(3) 0.0894(16) Uani 1 1 d . . . . .
H44 H -0.051560 0.168686 0.496601 0.107 Uiso 1 1 calc R U . . .
H45 H 0.035202 0.121698 0.532859 0.107 Uiso 1 1 calc R U . . .
H46 H 0.004419 0.084086 0.434918 0.107 Uiso 1 1 calc R U . . .
C35 C 0.3621(4) 0.3089(3) 0.3939(3) 0.0530(10) Uani 1 1 d . . . . .
C36 C 0.3251(5) 0.2982(3) 0.3135(3) 0.0695(13) Uani 1 1 d . . . . .
H47 H 0.325020 0.243966 0.266110 0.083 Uiso 1 1 calc R U . . .
C37 C 0.2889(6) 0.3666(4) 0.3035(3) 0.0851(16) Uani 1 1 d . . . . .
H48 H 0.264010 0.358136 0.249484 0.102 Uiso 1 1 calc R U . . .
C38 C 0.2893(5) 0.4481(3) 0.3731(4) 0.0794(15) Uani 1 1 d . . . . .
H49 H 0.266239 0.494549 0.366070 0.095 Uiso 1 1 calc R U . . .
C39 C 0.3236(4) 0.4596(3) 0.4518(3) 0.0651(12) Uani 1 1 d . . . . .
H50 H 0.323170 0.514265 0.498461 0.078 Uiso 1 1 calc R U . . .
C40 C 0.3595(4) 0.3912(3) 0.4647(3) 0.0525(10) Uani 1 1 d . . . . .
C41 C 0.3907(4) 0.4071(3) 0.5492(3) 0.0566(11) Uani 1 1 d . . . . .
H51 H 0.384555 0.462662 0.592733 0.068 Uiso 1 1 calc R U . . .
C42 C 0.4526(5) 0.3739(3) 0.6589(2) 0.0655(12) Uani 1 1 d . . . . .
H52 H 0.371037 0.348483 0.675274 0.079 Uiso 1 1 calc R U . . .
H53 H 0.471691 0.437924 0.694565 0.079 Uiso 1 1 calc R U . . .
C43 C 0.5794(5) 0.3362(3) 0.6678(2) 0.0616(11) Uani 1 1 d . . . . .
H54 H 0.663944 0.368784 0.660775 0.074 Uiso 1 1 calc R U . . .
H55 H 0.592292 0.340845 0.723437 0.074 Uiso 1 1 calc R U . . .
C44 C 0.6801(5) 0.2001(3) 0.5956(3) 0.0689(12) Uani 1 1 d . . . . .
H56 H 0.756369 0.232294 0.581744 0.083 Uiso 1 1 calc R U . . .
H57 H 0.657386 0.139556 0.549551 0.083 Uiso 1 1 calc R U . . .
C45 C 0.7311(5) 0.1987(3) 0.6751(3) 0.0821(15) Uani 1 1 d . . . . .
H58 H 0.654392 0.170922 0.691886 0.098 Uiso 1 1 calc R U . . .
H59 H 0.765501 0.258431 0.719386 0.098 Uiso 1 1 calc R U . . .
H60 H 0.805866 0.165763 0.664590 0.098 Uiso 1 1 calc R U . . .
C46 C 0.1490(7) 0.1411(6) 0.7399(5) 0.110(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O2 Fe1 O1 93.20(12) . . ?
O2 Fe1 N1 88.51(12) . . ?
O1 Fe1 N1 92.74(13) . . ?
O2 Fe1 N3 92.88(12) . . ?
O1 Fe1 N3 87.63(12) . . ?
N1 Fe1 N3 178.54(14) . . ?
O2 Fe1 N4 174.84(12) . . ?
O1 Fe1 N4 89.62(12) . . ?
N1 Fe1 N4 95.68(13) . . ?
N3 Fe1 N4 82.91(13) . . ?
O2 Fe1 N2 87.76(12) . . ?
O1 Fe1 N2 175.92(13) . . ?
N1 Fe1 N2 83.32(14) . . ?
N3 Fe1 N2 96.29(14) . . ?
N4 Fe1 N2 89.72(13) . . ?
O7 Fe2 O6 94.11(12) . . ?
O7 Fe2 N5 86.01(13) . . ?
O6 Fe2 N5 92.65(13) . . ?
O7 Fe2 N7 92.90(13) . . ?
O6 Fe2 N7 86.88(12) . . ?
N5 Fe2 N7 178.79(14) . . ?
O7 Fe2 N8 175.69(12) . . ?
O6 Fe2 N8 87.71(12) . . ?
N5 Fe2 N8 97.81(13) . . ?
N7 Fe2 N8 83.29(13) . . ?
O7 Fe2 N6 87.99(13) . . ?
O6 Fe2 N6 175.13(12) . . ?
N5 Fe2 N6 83.10(13) . . ?
N7 Fe2 N6 97.41(13) . . ?
N8 Fe2 N6 90.49(13) . . ?
O3 S1 O5 116.3(3) . . ?
O3 S1 O4 114.6(2) . . ?
O5 S1 O4 113.5(2) . . ?
O3 S1 C23 104.1(3) . . ?
O5 S1 C23 103.5(3) . . ?
O4 S1 C23 102.4(3) . . ?
O10 S2 O9 116.2(3) . . ?
O10 S2 O8 112.0(3) . . ?
O9 S2 O8 111.7(3) . . ?
O10 S2 C46 107.8(3) . . ?
O9 S2 C46 105.4(3) . . ?
O8 S2 C46 102.4(4) . . ?
C1 O1 Fe1 127.4(2) . . ?
C12 O2 Fe1 127.7(2) . . ?
C24 O6 Fe2 125.7(2) . . ?
C35 O7 Fe2 126.7(2) . . ?
C7 N1 C8 119.8(4) . . ?
C7 N1 Fe1 126.2(3) . . ?
C8 N1 Fe1 114.0(3) . . ?
C9 N2 C10 113.1(4) . . ?
C9 N2 Fe1 105.9(3) . . ?
C10 N2 Fe1 115.9(3) . . ?
C9 N2 H1 107.2 . . ?
C10 N2 H1 107.2 . . ?
Fe1 N2 H1 107.2 . . ?
C18 N3 C19 119.6(3) . . ?
C18 N3 Fe1 126.3(3) . . ?
C19 N3 Fe1 113.9(3) . . ?
C20 N4 C21 112.8(3) . . ?
C20 N4 Fe1 106.0(2) . . ?
C21 N4 Fe1 116.9(2) . . ?
C20 N4 H2 106.8 . . ?
C21 N4 H2 106.8 . . ?
Fe1 N4 H2 106.8 . . ?
C30 N5 C31 120.3(3) . . ?
C30 N5 Fe2 124.9(3) . . ?
C31 N5 Fe2 113.8(3) . . ?
C32 N6 C33 111.7(3) . . ?
C32 N6 Fe2 106.6(2) . . ?
C33 N6 Fe2 115.2(3) . . ?
C32 N6 H3 107.7 . . ?
C33 N6 H3 107.7 . . ?
Fe2 N6 H3 107.7 . . ?
C41 N7 C42 120.4(3) . . ?
C41 N7 Fe2 125.1(3) . . ?
C42 N7 Fe2 114.0(3) . . ?
C43 N8 C44 113.0(3) . . ?
C43 N8 Fe2 106.2(2) . . ?
C44 N8 Fe2 115.2(2) . . ?
C43 N8 H4 107.4 . . ?
C44 N8 H4 107.4 . . ?
Fe2 N8 H4 107.4 . . ?
O1 C1 C2 118.6(4) . . ?
O1 C1 C6 124.2(4) . . ?
C2 C1 C6 117.1(4) . . ?
C3 C2 C1 121.8(5) . . ?
C3 C2 H5 119.1 . . ?
C1 C2 H5 119.1 . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H6 119.6 . . ?
C4 C3 H6 119.6 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H7 120.4 . . ?
C3 C4 H7 120.4 . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H8 119.3 . . ?
C6 C5 H8 119.3 . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 C7 118.0(4) . . ?
C1 C6 C7 122.3(4) . . ?
N1 C7 C6 125.5(4) . . ?
N1 C7 H9 117.3 . . ?
C6 C7 H9 117.3 . . ?
N1 C8 C9 107.6(3) . . ?
N1 C8 H10 110.2 . . ?
C9 C8 H10 110.2 . . ?
N1 C8 H11 110.2 . . ?
C9 C8 H11 110.2 . . ?
H10 C8 H11 108.5 . . ?
N2 C9 C8 108.7(4) . . ?
N2 C9 H12 110.0 . . ?
C8 C9 H12 110.0 . . ?
N2 C9 H13 110.0 . . ?
C8 C9 H13 110.0 . . ?
H12 C9 H13 108.3 . . ?
C11 C10 N2 116.4(4) . . ?
C11 C10 H14 108.2 . . ?
N2 C10 H14 108.2 . . ?
C11 C10 H15 108.2 . . ?
N2 C10 H15 108.2 . . ?
H14 C10 H15 107.3 . . ?
C10 C11 H16 109.5 . . ?
C10 C11 H17 109.5 . . ?
H16 C11 H17 109.5 . . ?
C10 C11 H18 109.5 . . ?
H16 C11 H18 109.5 . . ?
H17 C11 H18 109.5 . . ?
O2 C12 C13 117.9(4) . . ?
O2 C12 C17 124.2(4) . . ?
C13 C12 C17 117.8(4) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H19 119.3 . . ?
C12 C13 H19 119.3 . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H20 119.8 . . ?
C15 C14 H20 119.8 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H21 120.0 . . ?
C14 C15 H21 120.0 . . ?
C15 C16 C17 121.8(4) . . ?
C15 C16 H22 119.1 . . ?
C17 C16 H22 119.1 . . ?
C16 C17 C12 118.7(4) . . ?
C16 C17 C18 118.0(4) . . ?
C12 C17 C18 123.2(4) . . ?
N3 C18 C17 124.5(4) . . ?
N3 C18 H23 117.7 . . ?
C17 C18 H23 117.7 . . ?
N3 C19 C20 107.3(3) . . ?
N3 C19 H24 110.3 . . ?
C20 C19 H24 110.3 . . ?
N3 C19 H25 110.3 . . ?
C20 C19 H25 110.3 . . ?
H24 C19 H25 108.5 . . ?
N4 C20 C19 108.1(3) . . ?
N4 C20 H26 110.1 . . ?
C19 C20 H26 110.1 . . ?
N4 C20 H27 110.1 . . ?
C19 C20 H27 110.1 . . ?
H26 C20 H27 108.4 . . ?
N4 C21 C22 114.2(4) . . ?
N4 C21 H28 108.7 . . ?
C22 C21 H28 108.7 . . ?
N4 C21 H29 108.7 . . ?
C22 C21 H29 108.7 . . ?
H28 C21 H29 107.6 . . ?
C21 C22 H30 109.5 . . ?
C21 C22 H31 109.5 . . ?
H30 C22 H31 109.5 . . ?
C21 C22 H32 109.5 . . ?
H30 C22 H32 109.5 . . ?
H31 C22 H32 109.5 . . ?
F2 C23 F1 108.6(7) . . ?
F2 C23 F3 108.2(5) . . ?
F1 C23 F3 106.0(5) . . ?
F2 C23 S1 113.1(4) . . ?
F1 C23 S1 110.9(4) . . ?
F3 C23 S1 109.7(5) . . ?
O6 C24 C25 118.0(4) . . ?
O6 C24 C29 124.9(4) . . ?
C25 C24 C29 117.1(4) . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H33 119.1 . . ?
C24 C25 H33 119.1 . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H34 119.4 . . ?
C27 C26 H34 119.4 . . ?
C28 C27 C26 118.8(4) . . ?
C28 C27 H35 120.6 . . ?
C26 C27 H35 120.6 . . ?
C27 C28 C29 121.6(4) . . ?
C27 C28 H36 119.2 . . ?
C29 C28 H36 119.2 . . ?
C28 C29 C24 119.7(4) . . ?
C28 C29 C30 118.1(4) . . ?
C24 C29 C30 122.1(4) . . ?
N5 C30 C29 125.0(4) . . ?
N5 C30 H37 117.5 . . ?
C29 C30 H37 117.5 . . ?
N5 C31 C32 106.8(3) . . ?
N5 C31 H38 110.4 . . ?
C32 C31 H38 110.4 . . ?
N5 C31 H39 110.4 . . ?
C32 C31 H39 110.4 . . ?
H38 C31 H39 108.6 . . ?
N6 C32 C31 107.6(3) . . ?
N6 C32 H40 110.2 . . ?
C31 C32 H40 110.2 . . ?
N6 C32 H41 110.2 . . ?
C31 C32 H41 110.2 . . ?
H40 C32 H41 108.5 . . ?
N6 C33 C34 115.2(4) . . ?
N6 C33 H42 108.5 . . ?
C34 C33 H42 108.5 . . ?
N6 C33 H43 108.5 . . ?
C34 C33 H43 108.5 . . ?
H42 C33 H43 107.5 . . ?
C33 C34 H44 109.5 . . ?
C33 C34 H45 109.5 . . ?
H44 C34 H45 109.5 . . ?
C33 C34 H46 109.5 . . ?
H44 C34 H46 109.5 . . ?
H45 C34 H46 109.5 . . ?
O7 C35 C36 116.8(4) . . ?
O7 C35 C40 124.8(4) . . ?
C36 C35 C40 118.4(4) . . ?
C37 C36 C35 121.0(5) . . ?
C37 C36 H47 119.5 . . ?
C35 C36 H47 119.5 . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 H48 119.7 . . ?
C38 C37 H48 119.7 . . ?
C39 C38 C37 119.4(5) . . ?
C39 C38 H49 120.3 . . ?
C37 C38 H49 120.3 . . ?
C38 C39 C40 121.8(4) . . ?
C38 C39 H50 119.1 . . ?
C40 C39 H50 119.1 . . ?
C39 C40 C35 118.9(4) . . ?
C39 C40 C41 118.7(4) . . ?
C35 C40 C41 122.3(4) . . ?
N7 C41 C40 125.2(4) . . ?
N7 C41 H51 117.4 . . ?
C40 C41 H51 117.4 . . ?
N7 C42 C43 106.5(3) . . ?
N7 C42 H52 110.4 . . ?
C43 C42 H52 110.4 . . ?
N7 C42 H53 110.4 . . ?
C43 C42 H53 110.4 . . ?
H52 C42 H53 108.6 . . ?
N8 C43 C42 107.8(3) . . ?
N8 C43 H54 110.2 . . ?
C42 C43 H54 110.2 . . ?
N8 C43 H55 110.2 . . ?
C42 C43 H55 110.2 . . ?
H54 C43 H55 108.5 . . ?
N8 C44 C45 114.3(4) . . ?
N8 C44 H56 108.7 . . ?
C45 C44 H56 108.7 . . ?
N8 C44 H57 108.7 . . ?
C45 C44 H57 108.7 . . ?
H56 C44 H57 107.6 . . ?
C44 C45 H58 109.5 . . ?
C44 C45 H59 109.5 . . ?
H58 C45 H59 109.5 . . ?
C44 C45 H60 109.5 . . ?
H58 C45 H60 109.5 . . ?
H59 C45 H60 109.5 . . ?
F4 C46 F5 111.2(8) . . ?
F4 C46 F6 106.1(7) . . ?
F5 C46 F6 104.0(6) . . ?
F4 C46 S2 113.9(5) . . ?
F5 C46 S2 113.4(5) . . ?
F6 C46 S2 107.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.882(3) . ?
Fe1 O1 1.883(3) . ?
Fe1 N1 1.949(3) . ?
Fe1 N3 1.957(3) . ?
Fe1 N4 2.064(3) . ?
Fe1 N2 2.072(3) . ?
Fe2 O7 1.861(3) . ?
Fe2 O6 1.881(3) . ?
Fe2 N5 1.947(3) . ?
Fe2 N7 1.948(3) . ?
Fe2 N8 2.060(3) . ?
Fe2 N6 2.062(3) . ?
S1 O3 1.420(3) . ?
S1 O5 1.428(4) . ?
S1 O4 1.436(3) . ?
S1 C23 1.808(6) . ?
S2 O10 1.383(4) . ?
S2 O9 1.401(4) . ?
S2 O8 1.425(4) . ?
S2 C46 1.778(7) . ?
F1 C23 1.326(6) . ?
F2 C23 1.259(6) . ?
F3 C23 1.332(6) . ?
F4 C46 1.242(7) . ?
F5 C46 1.278(7) . ?
F6 C46 1.336(8) . ?
O1 C1 1.313(4) . ?
O2 C12 1.315(4) . ?
O6 C24 1.313(4) . ?
O7 C35 1.314(4) . ?
N1 C7 1.281(5) . ?
N1 C8 1.467(5) . ?
N2 C9 1.475(5) . ?
N2 C10 1.506(5) . ?
N2 H1 0.9800 . ?
N3 C18 1.283(5) . ?
N3 C19 1.474(5) . ?
N4 C20 1.475(5) . ?
N4 C21 1.484(5) . ?
N4 H2 0.9800 . ?
N5 C30 1.279(5) . ?
N5 C31 1.464(5) . ?
N6 C32 1.484(5) . ?
N6 C33 1.491(5) . ?
N6 H3 0.9800 . ?
N7 C41 1.282(5) . ?
N7 C42 1.464(5) . ?
N8 C43 1.481(5) . ?
N8 C44 1.496(5) . ?
N8 H4 0.9800 . ?
C1 C2 1.397(5) . ?
C1 C6 1.421(5) . ?
C2 C3 1.368(6) . ?
C2 H5 0.9300 . ?
C3 C4 1.389(7) . ?
C3 H6 0.9300 . ?
C4 C5 1.360(6) . ?
C4 H7 0.9300 . ?
C5 C6 1.400(6) . ?
C5 H8 0.9300 . ?
C6 C7 1.432(6) . ?
C7 H9 0.9300 . ?
C8 C9 1.499(6) . ?
C8 H10 0.9700 . ?
C8 H11 0.9700 . ?
C9 H12 0.9700 . ?
C9 H13 0.9700 . ?
C10 C11 1.449(7) . ?
C10 H14 0.9700 . ?
C10 H15 0.9700 . ?
C11 H16 0.9600 . ?
C11 H17 0.9600 . ?
C11 H18 0.9600 . ?
C12 C13 1.404(5) . ?
C12 C17 1.414(5) . ?
C13 C14 1.375(6) . ?
C13 H19 0.9300 . ?
C14 C15 1.380(6) . ?
C14 H20 0.9300 . ?
C15 C16 1.348(6) . ?
C15 H21 0.9300 . ?
C16 C17 1.411(5) . ?
C16 H22 0.9300 . ?
C17 C18 1.439(5) . ?
C18 H23 0.9300 . ?
C19 C20 1.496(5) . ?
C19 H24 0.9700 . ?
C19 H25 0.9700 . ?
C20 H26 0.9700 . ?
C20 H27 0.9700 . ?
C21 C22 1.508(5) . ?
C21 H28 0.9700 . ?
C21 H29 0.9700 . ?
C22 H30 0.9600 . ?
C22 H31 0.9600 . ?
C22 H32 0.9600 . ?
C24 C25 1.405(5) . ?
C24 C29 1.418(5) . ?
C25 C26 1.368(6) . ?
C25 H33 0.9300 . ?
C26 C27 1.381(6) . ?
C26 H34 0.9300 . ?
C27 C28 1.374(6) . ?
C27 H35 0.9300 . ?
C28 C29 1.399(5) . ?
C28 H36 0.9300 . ?
C29 C30 1.436(5) . ?
C30 H37 0.9300 . ?
C31 C32 1.501(6) . ?
C31 H38 0.9700 . ?
C31 H39 0.9700 . ?
C32 H40 0.9700 . ?
C32 H41 0.9700 . ?
C33 C34 1.505(6) . ?
C33 H42 0.9700 . ?
C33 H43 0.9700 . ?
C34 H44 0.9600 . ?
C34 H45 0.9600 . ?
C34 H46 0.9600 . ?
C35 C36 1.396(5) . ?
C35 C40 1.408(5) . ?
C36 C37 1.376(6) . ?
C36 H47 0.9300 . ?
C37 C38 1.385(7) . ?
C37 H48 0.9300 . ?
C38 C39 1.358(6) . ?
C38 H49 0.9300 . ?
C39 C40 1.400(5) . ?
C39 H50 0.9300 . ?
C40 C41 1.427(5) . ?
C41 H51 0.9300 . ?
C42 C43 1.511(6) . ?
C42 H52 0.9700 . ?
C42 H53 0.9700 . ?
C43 H54 0.9700 . ?
C43 H55 0.9700 . ?
C44 C45 1.510(6) . ?
C44 H56 0.9700 . ?
C44 H57 0.9700 . ?
C45 H58 0.9600 . ?
C45 H59 0.9600 . ?
C45 H60 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Fe1 O1 C1 -73.8(3) . . . . ?
N1 Fe1 O1 C1 14.8(3) . . . . ?
N3 Fe1 O1 C1 -166.6(3) . . . . ?
N4 Fe1 O1 C1 110.5(3) . . . . ?
O1 Fe1 O2 C12 -76.8(3) . . . . ?
N1 Fe1 O2 C12 -169.5(3) . . . . ?
N3 Fe1 O2 C12 11.0(3) . . . . ?
N2 Fe1 O2 C12 107.2(3) . . . . ?
O7 Fe2 O6 C24 -64.3(3) . . . . ?
N5 Fe2 O6 C24 21.9(3) . . . . ?
N7 Fe2 O6 C24 -157.0(3) . . . . ?
N8 Fe2 O6 C24 119.6(3) . . . . ?
O6 Fe2 O7 C35 -68.9(3) . . . . ?
N5 Fe2 O7 C35 -161.3(3) . . . . ?
N7 Fe2 O7 C35 18.2(3) . . . . ?
N6 Fe2 O7 C35 115.5(3) . . . . ?
Fe1 O1 C1 C2 167.0(3) . . . . ?
Fe1 O1 C1 C6 -14.8(5) . . . . ?
O1 C1 C2 C3 175.7(4) . . . . ?
C6 C1 C2 C3 -2.6(6) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C2 C3 C4 C5 1.4(7) . . . . ?
C3 C4 C5 C6 -1.7(7) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C4 C5 C6 C7 179.5(4) . . . . ?
O1 C1 C6 C5 -175.9(4) . . . . ?
C2 C1 C6 C5 2.3(6) . . . . ?
O1 C1 C6 C7 4.4(6) . . . . ?
C2 C1 C6 C7 -177.4(4) . . . . ?
C8 N1 C7 C6 179.3(4) . . . . ?
Fe1 N1 C7 C6 3.0(6) . . . . ?
C5 C6 C7 N1 -178.1(4) . . . . ?
C1 C6 C7 N1 1.6(6) . . . . ?
C7 N1 C8 C9 -147.0(4) . . . . ?
Fe1 N1 C8 C9 29.7(4) . . . . ?
C10 N2 C9 C8 171.9(3) . . . . ?
Fe1 N2 C9 C8 43.9(4) . . . . ?
N1 C8 C9 N2 -48.6(4) . . . . ?
C9 N2 C10 C11 59.7(6) . . . . ?
Fe1 N2 C10 C11 -177.7(4) . . . . ?
Fe1 O2 C12 C13 171.6(3) . . . . ?
Fe1 O2 C12 C17 -8.9(6) . . . . ?
O2 C12 C13 C14 177.8(4) . . . . ?
C17 C12 C13 C14 -1.8(6) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C13 C14 C15 C16 0.7(8) . . . . ?
C14 C15 C16 C17 1.0(7) . . . . ?
C15 C16 C17 C12 -3.0(7) . . . . ?
C15 C16 C17 C18 179.4(4) . . . . ?
O2 C12 C17 C16 -176.2(4) . . . . ?
C13 C12 C17 C16 3.3(6) . . . . ?
O2 C12 C17 C18 1.2(6) . . . . ?
C13 C12 C17 C18 -179.2(4) . . . . ?
C19 N3 C18 C17 -178.0(4) . . . . ?
Fe1 N3 C18 C17 5.7(6) . . . . ?
C16 C17 C18 N3 177.7(4) . . . . ?
C12 C17 C18 N3 0.2(7) . . . . ?
C18 N3 C19 C20 -147.8(4) . . . . ?
Fe1 N3 C19 C20 28.9(4) . . . . ?
C21 N4 C20 C19 175.2(3) . . . . ?
Fe1 N4 C20 C19 46.0(4) . . . . ?
N3 C19 C20 N4 -49.2(5) . . . . ?
C20 N4 C21 C22 60.9(5) . . . . ?
Fe1 N4 C21 C22 -175.7(3) . . . . ?
O3 S1 C23 F2 -175.6(5) . . . . ?
O5 S1 C23 F2 62.3(6) . . . . ?
O4 S1 C23 F2 -55.9(6) . . . . ?
O3 S1 C23 F1 -53.3(5) . . . . ?
O5 S1 C23 F1 -175.4(4) . . . . ?
O4 S1 C23 F1 66.3(5) . . . . ?
O3 S1 C23 F3 63.5(5) . . . . ?
O5 S1 C23 F3 -58.6(5) . . . . ?
O4 S1 C23 F3 -176.9(4) . . . . ?
Fe2 O6 C24 C25 168.4(3) . . . . ?
Fe2 O6 C24 C29 -13.3(5) . . . . ?
O6 C24 C25 C26 178.8(4) . . . . ?
C29 C24 C25 C26 0.4(6) . . . . ?
C24 C25 C26 C27 0.9(7) . . . . ?
C25 C26 C27 C28 -1.5(7) . . . . ?
C26 C27 C28 C29 0.9(7) . . . . ?
C27 C28 C29 C24 0.4(6) . . . . ?
C27 C28 C29 C30 -175.1(4) . . . . ?
O6 C24 C29 C28 -179.3(4) . . . . ?
C25 C24 C29 C28 -1.0(6) . . . . ?
O6 C24 C29 C30 -4.0(6) . . . . ?
C25 C24 C29 C30 174.3(3) . . . . ?
C31 N5 C30 C29 -179.3(4) . . . . ?
Fe2 N5 C30 C29 12.6(6) . . . . ?
C28 C29 C30 N5 179.4(4) . . . . ?
C24 C29 C30 N5 4.0(6) . . . . ?
C30 N5 C31 C32 -135.3(4) . . . . ?
Fe2 N5 C31 C32 34.0(4) . . . . ?
C33 N6 C32 C31 170.1(4) . . . . ?
Fe2 N6 C32 C31 43.5(4) . . . . ?
N5 C31 C32 N6 -50.6(5) . . . . ?
C32 N6 C33 C34 59.5(5) . . . . ?
Fe2 N6 C33 C34 -178.8(3) . . . . ?
Fe2 O7 C35 C36 168.9(3) . . . . ?
Fe2 O7 C35 C40 -13.4(6) . . . . ?
O7 C35 C36 C37 178.8(4) . . . . ?
C40 C35 C36 C37 0.9(7) . . . . ?
C35 C36 C37 C38 0.4(8) . . . . ?
C36 C37 C38 C39 -1.1(8) . . . . ?
C37 C38 C39 C40 0.4(7) . . . . ?
C38 C39 C40 C35 1.0(6) . . . . ?
C38 C39 C40 C41 -178.3(4) . . . . ?
O7 C35 C40 C39 -179.3(4) . . . . ?
C36 C35 C40 C39 -1.5(6) . . . . ?
O7 C35 C40 C41 0.0(6) . . . . ?
C36 C35 C40 C41 177.7(4) . . . . ?
C42 N7 C41 C40 -178.5(4) . . . . ?
Fe2 N7 C41 C40 9.7(6) . . . . ?
C39 C40 C41 N7 -179.2(4) . . . . ?
C35 C40 C41 N7 1.6(7) . . . . ?
C41 N7 C42 C43 -140.0(4) . . . . ?
Fe2 N7 C42 C43 32.7(4) . . . . ?
C44 N8 C43 C42 171.6(3) . . . . ?
Fe2 N8 C43 C42 44.4(4) . . . . ?
N7 C42 C43 N8 -50.5(4) . . . . ?
C43 N8 C44 C45 61.2(5) . . . . ?
Fe2 N8 C44 C45 -176.4(3) . . . . ?
O10 S2 C46 F4 -50.5(8) . . . . ?
O9 S2 C46 F4 -175.2(7) . . . . ?
O8 S2 C46 F4 67.8(8) . . . . ?
O10 S2 C46 F5 -178.9(6) . . . . ?
O9 S2 C46 F5 56.3(7) . . . . ?
O8 S2 C46 F5 -60.7(7) . . . . ?
O10 S2 C46 F6 66.8(6) . . . . ?
O9 S2 C46 F6 -58.0(6) . . . . ?
O8 S2 C46 F6 -175.0(5) . . . . ?
