#------------------------------------------------------------------------------
#$Date: 2022-07-30 00:49:57 +0200 (Sat 30 de Jul de 2022) $
#$Revision: 277003 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/08/7710851.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_7710851
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_moiety         'C22 H30 Fe N4 O2 1+, C F3 O3 S 1-'
_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                117.516(8)
_cell_angle_beta                 92.441(7)
_cell_angle_gamma                99.470(7)
_cell_formula_units_Z            4
_cell_length_a                   9.5803(2)
_cell_length_b                   17.0105(4)
_cell_length_c                   17.8749(4)
_cell_measurement_reflns_used    19055
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.250
_cell_measurement_theta_min      2.975
_cell_volume                     2524.7(2)
_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      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.973
_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  0.0641
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28390
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.977
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    6.141
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 2011)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.545
_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         0.574
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         9001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0505
_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)+(0.0354P)²+1.7735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6820
_reflns_number_total             9001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01597h2.cif
_cod_data_source_block           2_100K
_cod_database_code               7710851
_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   0.579
_shelx_estimated_absorpt_t_max   0.579
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 0.35870(6) 0.68668(3) 0.92757(3) 0.02094(14) Uani 1 1 d . . . . .
Fe2 Fe 0.47230(6) 0.23560(3) 0.49481(3) 0.02265(14) Uani 1 1 d . . . . .
S1 S 0.71954(10) 0.01435(6) 0.84578(6) 0.0298(2) Uani 1 1 d . . . . .
S2 S 0.32705(10) 0.14691(6) 0.71720(6) 0.0285(2) Uani 1 1 d . . . . .
F1 F 0.8427(2) -0.10071(14) 0.87036(13) 0.0398(5) Uani 1 1 d . . . . .
F2 F 0.8967(2) -0.08490(14) 0.76143(14) 0.0501(6) Uani 1 1 d . . . . .
F3 F 0.9865(2) 0.01915(15) 0.88748(17) 0.0644(8) Uani 1 1 d . . . . .
F4 F 0.1485(2) 0.17787(15) 0.82881(13) 0.0480(6) Uani 1 1 d . . . . .
F5 F 0.0581(3) 0.15629(19) 0.70732(16) 0.0664(8) Uani 1 1 d . . . . .
F6 F 0.0982(3) 0.04414(16) 0.72294(15) 0.0540(7) Uani 1 1 d . . . . .
O1 O 0.5181(2) 0.63919(15) 0.88288(13) 0.0236(5) Uani 1 1 d . . . . .
O2 O 0.2416(2) 0.57096(14) 0.88453(13) 0.0240(5) Uani 1 1 d . . . . .
O3 O 0.6495(2) 0.30553(14) 0.50006(13) 0.0254(5) Uani 1 1 d . . . . .
O4 O 0.3919(2) 0.23480(15) 0.39796(14) 0.0266(6) Uani 1 1 d . . . . .
O5 O 0.7104(3) 0.06047(15) 0.93674(14) 0.0325(6) Uani 1 1 d . . . . .
O6 O 0.7677(3) 0.07477(16) 0.81202(17) 0.0457(7) Uani 1 1 d . . . . .
O7 O 0.6024(3) -0.05953(16) 0.79572(15) 0.0350(6) Uani 1 1 d . . . . .
O8 O 0.3660(3) 0.24311(16) 0.74854(16) 0.0443(7) Uani 1 1 d . . . . .
O9 O 0.4067(3) 0.11150(16) 0.76011(14) 0.0343(6) Uani 1 1 d . . . . .
O10 O 0.3078(3) 0.09485(17) 0.62510(14) 0.0365(6) Uani 1 1 d . . . . .
N1 N 0.3961(3) 0.68116(18) 1.03152(16) 0.0229(7) Uani 1 1 d . . . . .
N2 N 0.1892(3) 0.73951(18) 0.98078(16) 0.0243(7) Uani 1 1 d . . . . .
H1 H 0.221812 0.806916 1.012326 0.029 Uiso 1 1 calc R U . . .
N3 N 0.3221(3) 0.69391(18) 0.82411(17) 0.0218(6) Uani 1 1 d . . . . .
N4 N 0.4757(3) 0.81411(18) 0.97204(16) 0.0227(6) Uani 1 1 d . . . . .
H2 H 0.409314 0.856226 0.997819 0.027 Uiso 1 1 calc R U . . .
N5 N 0.5216(3) 0.12346(18) 0.41590(17) 0.0249(7) Uani 1 1 d . . . . .
N6 N 0.2861(3) 0.15228(18) 0.48828(17) 0.0249(7) Uani 1 1 d . . . . .
H3 H 0.296636 0.138831 0.536860 0.030 Uiso 1 1 calc R U . . .
N7 N 0.4237(3) 0.34918(18) 0.57103(16) 0.0216(6) Uani 1 1 d . . . . .
N8 N 0.5502(3) 0.23986(18) 0.60468(16) 0.0228(6) Uani 1 1 d . . . . .
H4 H 0.472477 0.205505 0.620337 0.027 Uiso 1 1 calc R U . . .
C1 C 0.5953(4) 0.5994(2) 0.9124(2) 0.0225(8) Uani 1 1 d . . . . .
C2 C 0.6920(4) 0.5510(2) 0.8611(2) 0.0258(8) Uani 1 1 d . . . . .
H5 H 0.693363 0.543724 0.805206 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7844(4) 0.5140(2) 0.8906(2) 0.0301(9) Uani 1 1 d . . . . .
H6 H 0.849728 0.483188 0.855134 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7836(4) 0.5213(2) 0.9713(2) 0.0311(9) Uani 1 1 d . . . . .
H7 H 0.848583 0.496771 0.991773 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6866(4) 0.5647(2) 1.0207(2) 0.0279(8) Uani 1 1 d . . . . .
H8 H 0.683979 0.568778 1.075466 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5910(4) 0.6032(2) 0.9930(2) 0.0229(8) Uani 1 1 d . . . . .
C7 C 0.4914(4) 0.6450(2) 1.0494(2) 0.0241(8) Uani 1 1 d . . . . .
H9 H 0.496286 0.645837 1.102965 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2997(4) 0.7210(2) 1.0936(2) 0.0270(8) Uani 1 1 d . . . . .
H10 H 0.339784 0.786309 1.131187 0.032 Uiso 1 1 calc R U . . .
H11 H 0.287274 0.690672 1.129330 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1577(4) 0.7086(2) 1.0451(2) 0.0249(8) Uani 1 1 d . . . . .
H12 H 0.108154 0.644122 1.016608 0.030 Uiso 1 1 calc R U . . .
H13 H 0.095955 0.745117 1.084245 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0588(4) 0.7183(2) 0.9198(2) 0.0274(8) Uani 1 1 d . . . . .
H14 H 0.026408 0.651720 0.886648 0.033 Uiso 1 1 calc R U . . .
H15 H 0.085274 0.741034 0.879275 0.033 Uiso 1 1 calc R U . . .
C11 C -0.0641(4) 0.7586(2) 0.9617(2) 0.0340(9) Uani 1 1 d . . . . .
H16 H -0.100975 0.729619 0.995194 0.041 Uiso 1 1 calc R U . . .
H17 H -0.140180 0.748407 0.917796 0.041 Uiso 1 1 calc R U . . .
H18 H -0.030904 0.823827 0.999148 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1840(4) 0.5160(2) 0.8047(2) 0.0230(8) Uani 1 1 d . . . . .
C13 C 0.1153(4) 0.4271(2) 0.7831(2) 0.0248(8) Uani 1 1 d . . . . .
H19 H 0.115233 0.408222 0.825471 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0488(4) 0.3674(2) 0.7027(2) 0.0271(8) Uani 1 1 d . . . . .
H20 H 0.004021 0.307750 0.690075 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0455(4) 0.3926(2) 0.6386(2) 0.0279(8) Uani 1 1 d . . . . .
H21 H -0.003334 0.351340 0.583179 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1142(4) 0.4783(2) 0.6574(2) 0.0264(8) Uani 1 1 d . . . . .
H22 H 0.112859 0.495594 0.613989 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1864(3) 0.5411(2) 0.7387(2) 0.0209(7) Uani 1 1 d . . . . .
C18 C 0.2560(3) 0.6293(2) 0.7525(2) 0.0226(8) Uani 1 1 d . . . . .
H23 H 0.252776 0.640613 0.705208 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3841(4) 0.7825(2) 0.8311(2) 0.0268(8) Uani 1 1 d . . . . .
H24 H 0.314647 0.822788 0.849363 0.032 Uiso 1 1 calc R U . . .
H25 H 0.409278 0.775042 0.775361 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5158(4) 0.8226(2) 0.8961(2) 0.0257(8) Uani 1 1 d . . . . .
H26 H 0.592843 0.789563 0.872736 0.031 Uiso 1 1 calc R U . . .
H27 H 0.550264 0.887102 0.911746 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6008(4) 0.8448(2) 1.0386(2) 0.0249(8) Uani 1 1 d . . . . .
H28 H 0.671546 0.806591 1.014176 0.030 Uiso 1 1 calc R U . . .
H29 H 0.568612 0.835130 1.086212 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6731(4) 0.9430(2) 1.0735(2) 0.0312(9) Uani 1 1 d . . . . .
H30 H 0.719403 0.951224 1.028995 0.037 Uiso 1 1 calc R U . . .
H31 H 0.745049 0.960533 1.122048 0.037 Uiso 1 1 calc R U . . .
H32 H 0.601791 0.980968 1.091939 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7364(4) 0.2810(2) 0.4415(2) 0.0237(8) Uani 1 1 d . . . . .
C24 C 0.8525(4) 0.3476(2) 0.4480(2) 0.0260(8) Uani 1 1 d . . . . .
H33 H 0.864485 0.407818 0.493115 0.031 Uiso 1 1 calc R U . . .
C25 C 0.9489(4) 0.3270(2) 0.3902(2) 0.0284(8) Uani 1 1 d . . . . .
H34 H 1.026353 0.373213 0.396331 0.034 Uiso 1 1 calc R U . . .
C26 C 0.9349(4) 0.2396(2) 0.3229(2) 0.0289(9) Uani 1 1 d . . . . .
H35 H 1.000314 0.226134 0.282357 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8243(4) 0.1733(2) 0.3167(2) 0.0302(9) Uani 1 1 d . . . . .
H36 H 0.815095 0.113329 0.271716 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7243(4) 0.1914(2) 0.3748(2) 0.0246(8) Uani 1 1 d . . . . .
C29 C 0.6183(4) 0.1161(2) 0.3664(2) 0.0258(8) Uani 1 1 d . . . . .
H37 H 0.619890 0.057480 0.321781 0.031 Uiso 1 1 calc R U . . .
C30 C 0.4198(4) 0.0418(2) 0.4012(2) 0.0279(8) Uani 1 1 d . . . . .
H38 H 0.443563 0.023244 0.444381 0.033 Uiso 1 1 calc R U . . .
H39 H 0.422013 -0.008764 0.344006 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2743(4) 0.0658(2) 0.4080(2) 0.0297(9) Uani 1 1 d . . . . .
H40 H 0.243188 0.073156 0.358483 0.036 Uiso 1 1 calc R U . . .
H41 H 0.203229 0.017137 0.409152 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1560(4) 0.1907(2) 0.4939(2) 0.0296(9) Uani 1 1 d . . . . .
H42 H 0.143437 0.203706 0.445763 0.036 Uiso 1 1 calc R U . . .
H43 H 0.170801 0.248956 0.547209 0.036 Uiso 1 1 calc R U . . .
C33 C 0.0198(4) 0.1296(2) 0.4924(2) 0.0354(9) Uani 1 1 d . . . . .
H44 H -0.059552 0.161184 0.500152 0.042 Uiso 1 1 calc R U . . .
H45 H 0.032180 0.114296 0.538451 0.042 Uiso 1 1 calc R U . . .
H46 H -0.001002 0.073974 0.437545 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3617(4) 0.3050(2) 0.3924(2) 0.0247(8) Uani 1 1 d . . . . .
C35 C 0.3286(4) 0.2939(2) 0.3106(2) 0.0276(8) Uani 1 1 d . . . . .
H47 H 0.330349 0.237671 0.262454 0.033 Uiso 1 1 calc R U . . .
C36 C 0.2938(4) 0.3628(2) 0.2989(2) 0.0330(9) Uani 1 1 d . . . . .
H48 H 0.270244 0.353350 0.242770 0.040 Uiso 1 1 calc R U . . .
C37 C 0.2927(4) 0.4469(2) 0.3687(2) 0.0302(9) Uani 1 1 d . . . . .
H49 H 0.269009 0.494595 0.360361 0.036 Uiso 1 1 calc R U . . .
C38 C 0.3260(4) 0.4593(2) 0.4491(2) 0.0279(8) Uani 1 1 d . . . . .
H50 H 0.326228 0.516473 0.496515 0.034 Uiso 1 1 calc R U . . .
C39 C 0.3600(4) 0.3899(2) 0.4634(2) 0.0230(8) Uani 1 1 d . . . . .
C40 C 0.3888(3) 0.4068(2) 0.5494(2) 0.0238(8) Uani 1 1 d . . . . .
H51 H 0.381826 0.464498 0.593652 0.029 Uiso 1 1 calc R U . . .
C41 C 0.4492(4) 0.3737(2) 0.6616(2) 0.0274(8) Uani 1 1 d . . . . .
H52 H 0.364671 0.346933 0.678417 0.033 Uiso 1 1 calc R U . . .
H53 H 0.468983 0.440330 0.697496 0.033 Uiso 1 1 calc R U . . .
C42 C 0.5774(4) 0.3361(2) 0.6718(2) 0.0252(8) Uani 1 1 d . . . . .
H54 H 0.665359 0.370747 0.665169 0.030 Uiso 1 1 calc R U . . .
H55 H 0.589536 0.340440 0.728963 0.030 Uiso 1 1 calc R U . . .
C43 C 0.6779(4) 0.1986(2) 0.5996(2) 0.0278(8) Uani 1 1 d . . . . .
H56 H 0.756417 0.231559 0.584150 0.033 Uiso 1 1 calc R U . . .
H57 H 0.654028 0.134959 0.553574 0.033 Uiso 1 1 calc R U . . .
C44 C 0.7301(4) 0.2000(2) 0.6819(2) 0.0298(9) Uani 1 1 d . . . . .
H58 H 0.650249 0.173424 0.701171 0.036 Uiso 1 1 calc R U . . .
H59 H 0.768530 0.262740 0.725626 0.036 Uiso 1 1 calc R U . . .
H60 H 0.805081 0.164828 0.671962 0.036 Uiso 1 1 calc R U . . .
C45 C 0.8685(4) -0.0405(2) 0.8416(2) 0.0348(9) Uani 1 1 d . . . . .
C46 C 0.1489(4) 0.1303(3) 0.7453(2) 0.0359(9) 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 92.68(10) . . ?
O2 Fe1 N1 86.69(10) . . ?
O1 Fe1 N1 93.80(11) . . ?
O2 Fe1 N3 94.03(10) . . ?
O1 Fe1 N3 86.38(10) . . ?
N1 Fe1 N3 179.25(12) . . ?
O2 Fe1 N4 176.70(11) . . ?
O1 Fe1 N4 89.80(11) . . ?
N1 Fe1 N4 95.32(11) . . ?
N3 Fe1 N4 83.95(11) . . ?
O2 Fe1 N2 87.94(11) . . ?
O1 Fe1 N2 177.74(10) . . ?
N1 Fe1 N2 84.06(11) . . ?
N3 Fe1 N2 95.75(11) . . ?
N4 Fe1 N2 89.66(11) . . ?
O4 Fe2 O3 94.14(10) . . ?
O4 Fe2 N5 84.91(11) . . ?
O3 Fe2 N5 93.19(11) . . ?
O4 Fe2 N7 93.49(11) . . ?
O3 Fe2 N7 85.92(10) . . ?
N5 Fe2 N7 178.12(11) . . ?
O4 Fe2 N8 176.42(10) . . ?
O3 Fe2 N8 87.84(10) . . ?
N5 Fe2 N8 97.97(11) . . ?
N7 Fe2 N8 83.66(11) . . ?
O4 Fe2 N6 87.87(11) . . ?
O3 Fe2 N6 176.00(11) . . ?
N5 Fe2 N6 83.53(11) . . ?
N7 Fe2 N6 97.42(11) . . ?
N8 Fe2 N6 90.34(11) . . ?
O7 S1 O6 116.52(17) . . ?
O7 S1 O5 114.74(15) . . ?
O6 S1 O5 113.82(15) . . ?
O7 S1 C45 103.75(16) . . ?
O6 S1 C45 103.58(17) . . ?
O5 S1 C45 101.92(17) . . ?
O9 S2 O8 115.69(16) . . ?
O9 S2 O10 114.46(15) . . ?
O8 S2 O10 113.54(15) . . ?
O9 S2 C46 103.36(17) . . ?
O8 S2 C46 103.63(18) . . ?
O10 S2 C46 104.16(17) . . ?
C1 O1 Fe1 126.0(2) . . ?
C12 O2 Fe1 126.9(2) . . ?
C23 O3 Fe2 125.4(2) . . ?
C34 O4 Fe2 126.5(2) . . ?
C7 N1 C8 119.1(3) . . ?
C7 N1 Fe1 127.1(2) . . ?
C8 N1 Fe1 113.8(2) . . ?
C9 N2 C10 112.0(3) . . ?
C9 N2 Fe1 106.4(2) . . ?
C10 N2 Fe1 116.0(2) . . ?
C9 N2 H1 107.3 . . ?
C10 N2 H1 107.3 . . ?
Fe1 N2 H1 107.3 . . ?
C18 N3 C19 119.7(3) . . ?
C18 N3 Fe1 126.3(2) . . ?
C19 N3 Fe1 113.9(2) . . ?
C20 N4 C21 112.3(3) . . ?
C20 N4 Fe1 106.51(19) . . ?
C21 N4 Fe1 117.9(2) . . ?
C20 N4 H2 106.5 . . ?
C21 N4 H2 106.5 . . ?
Fe1 N4 H2 106.5 . . ?
C29 N5 C30 119.0(3) . . ?
C29 N5 Fe2 125.3(2) . . ?
C30 N5 Fe2 114.5(2) . . ?
C32 N6 C31 112.0(3) . . ?
C32 N6 Fe2 115.0(2) . . ?
C31 N6 Fe2 106.5(2) . . ?
C32 N6 H3 107.7 . . ?
C31 N6 H3 107.7 . . ?
Fe2 N6 H3 107.7 . . ?
C40 N7 C41 119.9(3) . . ?
C40 N7 Fe2 125.4(2) . . ?
C41 N7 Fe2 114.2(2) . . ?
C42 N8 C43 112.3(3) . . ?
C42 N8 Fe2 106.92(19) . . ?
C43 N8 Fe2 115.25(19) . . ?
C42 N8 H4 107.3 . . ?
C43 N8 H4 107.3 . . ?
Fe2 N8 H4 107.3 . . ?
O1 C1 C6 124.6(3) . . ?
O1 C1 C2 118.2(3) . . ?
C6 C1 C2 117.1(3) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H5 119.3 . . ?
C1 C2 H5 119.3 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H6 119.5 . . ?
C4 C3 H6 119.5 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H7 120.8 . . ?
C3 C4 H7 120.8 . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H8 118.9 . . ?
C6 C5 H8 118.9 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C7 117.3(3) . . ?
C1 C6 C7 123.1(3) . . ?
N1 C7 C6 123.9(3) . . ?
N1 C7 H9 118.0 . . ?
C6 C7 H9 118.0 . . ?
N1 C8 C9 107.9(3) . . ?
N1 C8 H10 110.1 . . ?
C9 C8 H10 110.1 . . ?
N1 C8 H11 110.1 . . ?
C9 C8 H11 110.1 . . ?
H10 C8 H11 108.4 . . ?
N2 C9 C8 106.7(3) . . ?
N2 C9 H12 110.4 . . ?
C8 C9 H12 110.4 . . ?
N2 C9 H13 110.4 . . ?
C8 C9 H13 110.4 . . ?
H12 C9 H13 108.6 . . ?
N2 C10 C11 114.4(3) . . ?
N2 C10 H14 108.7 . . ?
C11 C10 H14 108.7 . . ?
N2 C10 H15 108.7 . . ?
C11 C10 H15 108.7 . . ?
H14 C10 H15 107.6 . . ?
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 118.2(3) . . ?
O2 C12 C17 124.2(3) . . ?
C13 C12 C17 117.7(3) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H19 119.2 . . ?
C12 C13 H19 119.2 . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 H20 119.4 . . ?
C15 C14 H20 119.4 . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 H21 120.7 . . ?
C14 C15 H21 120.7 . . ?
C15 C16 C17 122.2(3) . . ?
C15 C16 H22 118.9 . . ?
C17 C16 H22 118.9 . . ?
C16 C17 C12 118.8(3) . . ?
C16 C17 C18 118.4(3) . . ?
C12 C17 C18 122.8(3) . . ?
N3 C18 C17 124.8(3) . . ?
N3 C18 H23 117.6 . . ?
C17 C18 H23 117.6 . . ?
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 107.2(3) . . ?
N4 C20 H26 110.3 . . ?
C19 C20 H26 110.3 . . ?
N4 C20 H27 110.3 . . ?
C19 C20 H27 110.3 . . ?
H26 C20 H27 108.5 . . ?
N4 C21 C22 114.1(3) . . ?
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 . . ?
O3 C23 C24 117.7(3) . . ?
O3 C23 C28 124.5(3) . . ?
C24 C23 C28 117.7(3) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H33 119.4 . . ?
C23 C24 H33 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H34 119.4 . . ?
C26 C25 H34 119.4 . . ?
C27 C26 C25 118.3(3) . . ?
C27 C26 H35 120.8 . . ?
C25 C26 H35 120.8 . . ?
C26 C27 C28 122.2(3) . . ?
C26 C27 H36 118.9 . . ?
C28 C27 H36 118.9 . . ?
C27 C28 C23 119.3(3) . . ?
C27 C28 C29 117.9(3) . . ?
C23 C28 C29 122.7(3) . . ?
N5 C29 C28 124.0(3) . . ?
N5 C29 H37 118.0 . . ?
C28 C29 H37 118.0 . . ?
N5 C30 C31 106.4(3) . . ?
N5 C30 H38 110.5 . . ?
C31 C30 H38 110.5 . . ?
N5 C30 H39 110.5 . . ?
C31 C30 H39 110.5 . . ?
H38 C30 H39 108.6 . . ?
N6 C31 C30 107.5(3) . . ?
N6 C31 H40 110.2 . . ?
C30 C31 H40 110.2 . . ?
N6 C31 H41 110.2 . . ?
C30 C31 H41 110.2 . . ?
H40 C31 H41 108.5 . . ?
N6 C32 C33 114.4(3) . . ?
N6 C32 H42 108.7 . . ?
C33 C32 H42 108.7 . . ?
N6 C32 H43 108.7 . . ?
C33 C32 H43 108.7 . . ?
H42 C32 H43 107.6 . . ?
C32 C33 H44 109.5 . . ?
C32 C33 H45 109.5 . . ?
H44 C33 H45 109.5 . . ?
C32 C33 H46 109.5 . . ?
H44 C33 H46 109.5 . . ?
H45 C33 H46 109.5 . . ?
O4 C34 C35 117.2(3) . . ?
O4 C34 C39 124.3(3) . . ?
C35 C34 C39 118.5(3) . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H47 119.4 . . ?
C34 C35 H47 119.4 . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H48 119.7 . . ?
C37 C36 H48 119.7 . . ?
C38 C37 C36 119.0(3) . . ?
C38 C37 H49 120.5 . . ?
C36 C37 H49 120.5 . . ?
C37 C38 C39 121.8(3) . . ?
C37 C38 H50 119.1 . . ?
C39 C38 H50 119.1 . . ?
C38 C39 C34 118.9(3) . . ?
C38 C39 C40 118.6(3) . . ?
C34 C39 C40 122.5(3) . . ?
N7 C40 C39 124.6(3) . . ?
N7 C40 H51 117.7 . . ?
C39 C40 H51 117.7 . . ?
N7 C41 C42 106.4(3) . . ?
N7 C41 H52 110.5 . . ?
C42 C41 H52 110.5 . . ?
N7 C41 H53 110.5 . . ?
C42 C41 H53 110.5 . . ?
H52 C41 H53 108.6 . . ?
N8 C42 C41 107.0(3) . . ?
N8 C42 H54 110.3 . . ?
C41 C42 H54 110.3 . . ?
N8 C42 H55 110.3 . . ?
C41 C42 H55 110.3 . . ?
H54 C42 H55 108.6 . . ?
N8 C43 C44 113.8(3) . . ?
N8 C43 H56 108.8 . . ?
C44 C43 H56 108.8 . . ?
N8 C43 H57 108.8 . . ?
C44 C43 H57 108.8 . . ?
H56 C43 H57 107.7 . . ?
C43 C44 H58 109.5 . . ?
C43 C44 H59 109.5 . . ?
H58 C44 H59 109.5 . . ?
C43 C44 H60 109.5 . . ?
H58 C44 H60 109.5 . . ?
H59 C44 H60 109.5 . . ?
F3 C45 F1 107.6(3) . . ?
F3 C45 F2 107.1(3) . . ?
F1 C45 F2 107.4(3) . . ?
F3 C45 S1 111.5(2) . . ?
F1 C45 S1 112.3(3) . . ?
F2 C45 S1 110.7(3) . . ?
F6 C46 F5 107.8(3) . . ?
F6 C46 F4 107.4(3) . . ?
F5 C46 F4 107.5(3) . . ?
F6 C46 S2 111.4(3) . . ?
F5 C46 S2 111.4(3) . . ?
F4 C46 S2 111.1(3) . . ?
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 1.878(2) . ?
Fe1 O1 1.880(2) . ?
Fe1 N1 1.925(3) . ?
Fe1 N3 1.931(3) . ?
Fe1 N4 2.030(3) . ?
Fe1 N2 2.042(3) . ?
Fe2 O4 1.858(2) . ?
Fe2 O3 1.878(2) . ?
Fe2 N5 1.928(3) . ?
Fe2 N7 1.930(3) . ?
Fe2 N8 2.036(3) . ?
Fe2 N6 2.050(3) . ?
S1 O7 1.432(2) . ?
S1 O6 1.440(2) . ?
S1 O5 1.457(2) . ?
S1 C45 1.816(4) . ?
S2 O9 1.436(2) . ?
S2 O8 1.437(2) . ?
S2 O10 1.450(2) . ?
S2 C46 1.814(4) . ?
F1 C45 1.336(4) . ?
F2 C45 1.341(4) . ?
F3 C45 1.324(4) . ?
F4 C46 1.330(4) . ?
F5 C46 1.329(4) . ?
F6 C46 1.323(4) . ?
O1 C1 1.322(4) . ?
O2 C12 1.321(4) . ?
O3 C23 1.322(4) . ?
O4 C34 1.319(4) . ?
N1 C7 1.287(4) . ?
N1 C8 1.464(4) . ?
N2 C9 1.492(4) . ?
N2 C10 1.501(4) . ?
N2 H1 1.0000 . ?
N3 C18 1.284(4) . ?
N3 C19 1.472(4) . ?
N4 C20 1.490(4) . ?
N4 C21 1.491(4) . ?
N4 H2 1.0000 . ?
N5 C29 1.290(4) . ?
N5 C30 1.465(4) . ?
N6 C32 1.486(4) . ?
N6 C31 1.489(4) . ?
N6 H3 1.0000 . ?
N7 C40 1.292(4) . ?
N7 C41 1.470(4) . ?
N8 C42 1.486(4) . ?
N8 C43 1.494(4) . ?
N8 H4 1.0000 . ?
C1 C6 1.415(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.380(5) . ?
C2 H5 0.9500 . ?
C3 C4 1.392(5) . ?
C3 H6 0.9500 . ?
C4 C5 1.371(5) . ?
C4 H7 0.9500 . ?
C5 C6 1.405(4) . ?
C5 H8 0.9500 . ?
C6 C7 1.440(4) . ?
C7 H9 0.9500 . ?
C8 C9 1.511(5) . ?
C8 H10 0.9900 . ?
C8 H11 0.9900 . ?
C9 H12 0.9900 . ?
C9 H13 0.9900 . ?
C10 C11 1.511(4) . ?
C10 H14 0.9900 . ?
C10 H15 0.9900 . ?
C11 H16 0.9800 . ?
C11 H17 0.9800 . ?
C11 H18 0.9800 . ?
C12 C13 1.407(4) . ?
C12 C17 1.429(4) . ?
C13 C14 1.366(4) . ?
C13 H19 0.9500 . ?
C14 C15 1.397(5) . ?
C14 H20 0.9500 . ?
C15 C16 1.372(5) . ?
C15 H21 0.9500 . ?
C16 C17 1.403(4) . ?
C16 H22 0.9500 . ?
C17 C18 1.439(4) . ?
C18 H23 0.9500 . ?
C19 C20 1.506(4) . ?
C19 H24 0.9900 . ?
C19 H25 0.9900 . ?
C20 H26 0.9900 . ?
C20 H27 0.9900 . ?
C21 C22 1.510(4) . ?
C21 H28 0.9900 . ?
C21 H29 0.9900 . ?
C22 H30 0.9800 . ?
C22 H31 0.9800 . ?
C22 H32 0.9800 . ?
C23 C24 1.410(4) . ?
C23 C28 1.417(4) . ?
C24 C25 1.377(4) . ?
C24 H33 0.9500 . ?
C25 C26 1.395(5) . ?
C25 H34 0.9500 . ?
C26 C27 1.373(5) . ?
C26 H35 0.9500 . ?
C27 C28 1.406(4) . ?
C27 H36 0.9500 . ?
C28 C29 1.441(5) . ?
C29 H37 0.9500 . ?
C30 C31 1.511(5) . ?
C30 H38 0.9900 . ?
C30 H39 0.9900 . ?
C31 H40 0.9900 . ?
C31 H41 0.9900 . ?
C32 C33 1.519(5) . ?
C32 H42 0.9900 . ?
C32 H43 0.9900 . ?
C33 H44 0.9800 . ?
C33 H45 0.9800 . ?
C33 H46 0.9800 . ?
C34 C35 1.399(4) . ?
C34 C39 1.418(4) . ?
C35 C36 1.370(5) . ?
C35 H47 0.9500 . ?
C36 C37 1.401(5) . ?
C36 H48 0.9500 . ?
C37 C38 1.368(5) . ?
C37 H49 0.9500 . ?
C38 C39 1.401(4) . ?
C38 H50 0.9500 . ?
C39 C40 1.431(4) . ?
C40 H51 0.9500 . ?
C41 C42 1.516(5) . ?
C41 H52 0.9900 . ?
C41 H53 0.9900 . ?
C42 H54 0.9900 . ?
C42 H55 0.9900 . ?
C43 C44 1.521(4) . ?
C43 H56 0.9900 . ?
C43 H57 0.9900 . ?
C44 H58 0.9800 . ?
C44 H59 0.9800 . ?
C44 H60 0.9800 . ?
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 -73.5(3) . . . . ?
N1 Fe1 O1 C1 13.3(3) . . . . ?
N3 Fe1 O1 C1 -167.4(3) . . . . ?
N4 Fe1 O1 C1 108.6(3) . . . . ?
O1 Fe1 O2 C12 -76.0(3) . . . . ?
N1 Fe1 O2 C12 -169.6(3) . . . . ?
N3 Fe1 O2 C12 10.6(3) . . . . ?
N2 Fe1 O2 C12 106.2(3) . . . . ?
O4 Fe2 O3 C23 -62.8(3) . . . . ?
N5 Fe2 O3 C23 22.4(3) . . . . ?
N7 Fe2 O3 C23 -156.0(3) . . . . ?
N8 Fe2 O3 C23 120.2(3) . . . . ?
O3 Fe2 O4 C34 -67.5(3) . . . . ?
N5 Fe2 O4 C34 -160.3(3) . . . . ?
N7 Fe2 O4 C34 18.7(3) . . . . ?
N6 Fe2 O4 C34 116.0(3) . . . . ?
Fe1 O1 C1 C6 -14.6(5) . . . . ?
Fe1 O1 C1 C2 166.9(2) . . . . ?
O1 C1 C2 C3 174.6(3) . . . . ?
C6 C1 C2 C3 -4.0(5) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C4 C5 C6 C7 178.4(3) . . . . ?
O1 C1 C6 C5 -174.7(3) . . . . ?
C2 C1 C6 C5 3.8(5) . . . . ?
O1 C1 C6 C7 5.7(5) . . . . ?
C2 C1 C6 C7 -175.8(3) . . . . ?
C8 N1 C7 C6 179.5(3) . . . . ?
Fe1 N1 C7 C6 1.6(5) . . . . ?
C5 C6 C7 N1 -178.5(3) . . . . ?
C1 C6 C7 N1 1.1(5) . . . . ?
C7 N1 C8 C9 -147.7(3) . . . . ?
Fe1 N1 C8 C9 30.5(3) . . . . ?
C10 N2 C9 C8 171.8(3) . . . . ?
Fe1 N2 C9 C8 44.1(3) . . . . ?
N1 C8 C9 N2 -48.7(3) . . . . ?
C9 N2 C10 C11 57.5(4) . . . . ?
Fe1 N2 C10 C11 180.0(2) . . . . ?
Fe1 O2 C12 C13 171.5(2) . . . . ?
Fe1 O2 C12 C17 -8.7(5) . . . . ?
O2 C12 C13 C14 177.6(3) . . . . ?
C17 C12 C13 C14 -2.2(5) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C14 C15 C16 1.8(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C12 -2.2(5) . . . . ?
C15 C16 C17 C18 179.7(3) . . . . ?
O2 C12 C17 C16 -176.3(3) . . . . ?
C13 C12 C17 C16 3.4(5) . . . . ?
O2 C12 C17 C18 1.7(5) . . . . ?
C13 C12 C17 C18 -178.6(3) . . . . ?
C19 N3 C18 C17 -177.5(3) . . . . ?
Fe1 N3 C18 C17 5.5(5) . . . . ?
C16 C17 C18 N3 177.9(3) . . . . ?
C12 C17 C18 N3 -0.1(5) . . . . ?
C18 N3 C19 C20 -147.9(3) . . . . ?
Fe1 N3 C19 C20 29.5(3) . . . . ?
C21 N4 C20 C19 175.3(3) . . . . ?
Fe1 N4 C20 C19 44.9(3) . . . . ?
N3 C19 C20 N4 -48.4(3) . . . . ?
C20 N4 C21 C22 60.9(4) . . . . ?
Fe1 N4 C21 C22 -174.7(2) . . . . ?
Fe2 O3 C23 C24 168.8(2) . . . . ?
Fe2 O3 C23 C28 -13.9(5) . . . . ?
O3 C23 C24 C25 179.0(3) . . . . ?
C28 C23 C24 C25 1.6(5) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C27 -1.7(5) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C26 C27 C28 C23 0.7(5) . . . . ?
C26 C27 C28 C29 -175.6(3) . . . . ?
O3 C23 C28 C27 -179.3(3) . . . . ?
C24 C23 C28 C27 -2.1(5) . . . . ?
O3 C23 C28 C29 -3.2(5) . . . . ?
C24 C23 C28 C29 174.0(3) . . . . ?
C30 N5 C29 C28 -179.8(3) . . . . ?
Fe2 N5 C29 C28 13.4(5) . . . . ?
C27 C28 C29 N5 179.4(3) . . . . ?
C23 C28 C29 N5 3.3(5) . . . . ?
C29 N5 C30 C31 -135.2(3) . . . . ?
Fe2 N5 C30 C31 33.0(3) . . . . ?
C32 N6 C31 C30 169.9(3) . . . . ?
Fe2 N6 C31 C30 43.4(3) . . . . ?
N5 C30 C31 N6 -49.5(3) . . . . ?
C31 N6 C32 C33 60.4(4) . . . . ?
Fe2 N6 C32 C33 -177.8(2) . . . . ?
Fe2 O4 C34 C35 167.5(2) . . . . ?
Fe2 O4 C34 C39 -12.9(5) . . . . ?
O4 C34 C35 C36 179.0(3) . . . . ?
C39 C34 C35 C36 -0.7(5) . . . . ?
C34 C35 C36 C37 1.0(5) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C37 C38 C39 -0.6(5) . . . . ?
C37 C38 C39 C34 1.0(5) . . . . ?
C37 C38 C39 C40 -177.8(3) . . . . ?
O4 C34 C39 C38 -179.9(3) . . . . ?
C35 C34 C39 C38 -0.3(5) . . . . ?
O4 C34 C39 C40 -1.2(5) . . . . ?
C35 C34 C39 C40 178.4(3) . . . . ?
C41 N7 C40 C39 -179.3(3) . . . . ?
Fe2 N7 C40 C39 9.8(5) . . . . ?
C38 C39 C40 N7 -178.7(3) . . . . ?
C34 C39 C40 N7 2.6(5) . . . . ?
C40 N7 C41 C42 -139.6(3) . . . . ?
Fe2 N7 C41 C42 32.4(3) . . . . ?
C43 N8 C42 C41 171.6(3) . . . . ?
Fe2 N8 C42 C41 44.3(3) . . . . ?
N7 C41 C42 N8 -49.6(3) . . . . ?
C42 N8 C43 C44 59.2(4) . . . . ?
Fe2 N8 C43 C44 -178.0(2) . . . . ?
O7 S1 C45 F3 -178.3(3) . . . . ?
O6 S1 C45 F3 59.6(3) . . . . ?
O5 S1 C45 F3 -58.8(3) . . . . ?
O7 S1 C45 F1 -57.4(3) . . . . ?
O6 S1 C45 F1 -179.5(3) . . . . ?
O5 S1 C45 F1 62.1(3) . . . . ?
O7 S1 C45 F2 62.6(3) . . . . ?
O6 S1 C45 F2 -59.5(3) . . . . ?
O5 S1 C45 F2 -177.9(2) . . . . ?
O9 S2 C46 F6 -56.9(3) . . . . ?
O8 S2 C46 F6 -178.0(3) . . . . ?
O10 S2 C46 F6 63.0(3) . . . . ?
O9 S2 C46 F5 -177.3(3) . . . . ?
O8 S2 C46 F5 61.6(3) . . . . ?
O10 S2 C46 F5 -57.4(3) . . . . ?
O9 S2 C46 F4 62.8(3) . . . . ?
O8 S2 C46 F4 -58.3(3) . . . . ?
O10 S2 C46 F4 -177.3(3) . . . . ?
