#------------------------------------------------------------------------------
#$Date: 2022-07-30 01:49:57 +0300 (Sat, 30 Jul 2022) $
#$Revision: 277003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710855.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_7710855
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
;
2022-07-07 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                117.790(8)
_cell_angle_beta                 92.580(7)
_cell_angle_gamma                98.954(7)
_cell_formula_units_Z            4
_cell_length_a                   9.6320(4)
_cell_length_b                   17.2317(7)
_cell_length_c                   17.9551(7)
_cell_measurement_reflns_used    8333
_cell_measurement_temperature    248(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      2.94
_cell_volume                     2580.6(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      248(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.974
_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  0.1163
_diffrn_reflns_av_unetI/netI     0.2034
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            29147
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         2.944
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    6.008
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5173
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 2011)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.512
_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         0.534
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.0532
_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)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3729
_reflns_number_total             9214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01597h2.cif
_cod_data_source_block           2_248K
_cod_database_code               7710855
_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   0.585
_shelx_estimated_absorpt_t_max   0.585
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 0.36081(7) 0.68797(4) 0.93014(4) 0.0417(2) Uani 1 1 d . . . . .
Fe2 Fe 0.47399(7) 0.23706(4) 0.49322(4) 0.0443(3) Uani 1 1 d . . . . .
S1 S 0.71975(15) 0.01343(10) 0.85015(10) 0.0608(4) Uani 1 1 d . . . . .
S2 S 0.32452(17) 0.14569(11) 0.71180(11) 0.0674(5) Uani 1 1 d . . . . .
F1 F 0.8462(3) -0.0996(2) 0.8718(2) 0.0940(11) Uani 1 1 d . . . . .
F2 F 0.9822(3) 0.0200(2) 0.8952(3) 0.1539(18) Uani 1 1 d . . . . .
F3 F 0.9029(3) -0.0786(2) 0.7690(2) 0.1169(14) Uani 1 1 d . . . . .
F4 F 0.0629(4) 0.1600(4) 0.7032(3) 0.202(3) Uani 1 1 d . . . . .
F5 F 0.1496(3) 0.1826(3) 0.8226(2) 0.1248(15) Uani 1 1 d . . . . .
F6 F 0.0988(4) 0.0538(3) 0.7205(2) 0.1592(19) Uani 1 1 d . . . . .
O1 O 0.5193(3) 0.64117(19) 0.88551(18) 0.0452(9) Uani 1 1 d . . . . .
O2 O 0.2455(3) 0.57421(18) 0.88632(18) 0.0471(9) Uani 1 1 d . . . . .
O3 O 0.6072(3) -0.0605(2) 0.79923(19) 0.0760(11) Uani 1 1 d . . . . .
O4 O 0.7066(3) 0.0587(2) 0.93971(19) 0.0677(11) Uani 1 1 d . . . . .
O5 O 0.7643(4) 0.0744(2) 0.8182(2) 0.0971(14) Uani 1 1 d . . . . .
O6 O 0.6504(3) 0.30459(17) 0.49757(17) 0.0461(9) Uani 1 1 d . . . . .
O7 O 0.3934(3) 0.2372(2) 0.39745(18) 0.0487(9) Uani 1 1 d . . . . .
O8 O 0.3686(4) 0.2392(3) 0.7428(3) 0.1297(17) Uani 1 1 d . . . . .
O9 O 0.4002(4) 0.1116(3) 0.7559(2) 0.0982(14) Uani 1 1 d . . . . .
O10 O 0.3064(4) 0.0962(3) 0.6224(2) 0.0985(14) Uani 1 1 d . . . . .
N1 N 0.3988(4) 0.6828(2) 1.0339(2) 0.0453(12) Uani 1 1 d . . . . .
N2 N 0.1914(4) 0.7402(2) 0.9841(2) 0.0437(11) Uani 1 1 d . . . . .
H1 H 0.223252 0.806046 1.015298 0.052 Uiso 1 1 calc R U . . .
N3 N 0.3235(4) 0.6957(3) 0.8278(2) 0.0430(11) Uani 1 1 d . . . . .
N4 N 0.4773(4) 0.8138(2) 0.9748(2) 0.0428(10) Uani 1 1 d . . . . .
H2 H 0.412142 0.855487 1.000732 0.051 Uiso 1 1 calc R U . . .
N5 N 0.5206(4) 0.1258(2) 0.4139(2) 0.0456(11) Uani 1 1 d . . . . .
N6 N 0.2883(4) 0.1566(2) 0.4872(2) 0.0417(10) Uani 1 1 d . . . . .
H3 H 0.298615 0.143817 0.535287 0.050 Uiso 1 1 calc R U . . .
N7 N 0.4274(4) 0.3495(2) 0.5703(2) 0.0413(11) Uani 1 1 d . . . . .
N8 N 0.5541(4) 0.2403(2) 0.6024(2) 0.0445(11) Uani 1 1 d . . . . .
H4 H 0.478192 0.207040 0.617959 0.053 Uiso 1 1 calc R U . . .
C1 C 0.5959(6) 0.6006(3) 0.9133(4) 0.0476(15) Uani 1 1 d . . . . .
C2 C 0.6909(5) 0.5542(3) 0.8620(3) 0.0497(15) Uani 1 1 d . . . . .
H5 H 0.693315 0.549439 0.807789 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7814(6) 0.5151(3) 0.8890(4) 0.0597(17) Uani 1 1 d . . . . .
H6 H 0.844752 0.484489 0.853185 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7802(5) 0.5203(3) 0.9686(4) 0.0625(17) Uani 1 1 d . . . . .
H7 H 0.843771 0.494970 0.987534 0.075 Uiso 1 1 calc R U . . .
C5 C 0.6852(6) 0.5629(3) 1.0185(3) 0.0578(16) Uani 1 1 d . . . . .
H8 H 0.682607 0.565413 1.071816 0.069 Uiso 1 1 calc R U . . .
C6 C 0.5912(5) 0.6029(3) 0.9933(3) 0.0451(14) Uani 1 1 d . . . . .
C7 C 0.4917(6) 0.6448(3) 1.0481(3) 0.0522(16) Uani 1 1 d . . . . .
H9 H 0.495524 0.644079 1.100166 0.063 Uiso 1 1 calc R U . . .
C8 C 0.3050(5) 0.7224(3) 1.0968(3) 0.0537(15) Uani 1 1 d . . . . .
H10 H 0.344539 0.786047 1.134281 0.064 Uiso 1 1 calc R U . . .
H11 H 0.293583 0.692277 1.131574 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1642(5) 0.7107(3) 1.0489(3) 0.0524(15) Uani 1 1 d . . . . .
H12 H 0.115555 0.647813 1.021159 0.063 Uiso 1 1 calc R U . . .
H13 H 0.103884 0.746852 1.088040 0.063 Uiso 1 1 calc R U . . .
C10 C 0.0620(5) 0.7205(3) 0.9246(3) 0.0584(16) Uani 1 1 d . . . . .
H14 H 0.087843 0.742805 0.884886 0.070 Uiso 1 1 calc R U . . .
H15 H 0.030533 0.655425 0.891384 0.070 Uiso 1 1 calc R U . . .
C11 C -0.0596(5) 0.7595(3) 0.9650(3) 0.0855(19) Uani 1 1 d . . . . .
H16 H -0.138259 0.743096 0.921354 0.103 Uiso 1 1 calc R U . . .
H17 H -0.088684 0.736582 1.003229 0.103 Uiso 1 1 calc R U . . .
H18 H -0.031229 0.824184 0.996714 0.103 Uiso 1 1 calc R U . . .
C12 C 0.1877(4) 0.5208(3) 0.8064(3) 0.0380(13) Uani 1 1 d . . . . .
C13 C 0.1191(4) 0.4332(3) 0.7852(3) 0.0478(14) Uani 1 1 d . . . . .
H19 H 0.119741 0.414485 0.826654 0.057 Uiso 1 1 calc R U . . .
C14 C 0.0518(5) 0.3754(3) 0.7049(3) 0.0576(16) Uani 1 1 d . . . . .
H20 H 0.005572 0.317570 0.692153 0.069 Uiso 1 1 calc R U . . .
C15 C 0.0505(5) 0.4002(3) 0.6421(3) 0.0615(16) Uani 1 1 d . . . . .
H21 H 0.004067 0.359539 0.587117 0.074 Uiso 1 1 calc R U . . .
C16 C 0.1169(5) 0.4838(3) 0.6603(3) 0.0533(15) Uani 1 1 d . . . . .
H22 H 0.114632 0.500943 0.617721 0.064 Uiso 1 1 calc R U . . .
C17 C 0.1890(5) 0.5452(3) 0.7418(3) 0.0413(13) Uani 1 1 d . . . . .
C18 C 0.2585(5) 0.6330(3) 0.7565(3) 0.0479(14) Uani 1 1 d . . . . .
H23 H 0.255314 0.644520 0.710277 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3835(5) 0.7834(3) 0.8350(3) 0.0591(15) Uani 1 1 d . . . . .
H24 H 0.315202 0.823106 0.854171 0.071 Uiso 1 1 calc R U . . .
H25 H 0.407051 0.776293 0.779972 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5156(5) 0.8216(3) 0.8993(3) 0.0516(14) Uani 1 1 d . . . . .
H26 H 0.590412 0.788241 0.875447 0.062 Uiso 1 1 calc R U . . .
H27 H 0.550326 0.884506 0.914932 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6018(5) 0.8435(3) 1.0403(3) 0.0530(15) Uani 1 1 d . . . . .
H28 H 0.670920 0.805530 1.015618 0.064 Uiso 1 1 calc R U . . .
H29 H 0.570902 0.834477 1.087428 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6744(4) 0.9400(3) 1.0752(3) 0.0671(17) Uani 1 1 d . . . . .
H30 H 0.754165 0.954056 1.117369 0.080 Uiso 1 1 calc R U . . .
H31 H 0.707942 0.949448 1.029382 0.080 Uiso 1 1 calc R U . . .
H32 H 0.607763 0.978441 1.101307 0.080 Uiso 1 1 calc R U . . .
C23 C 0.8720(7) -0.0362(4) 0.8485(4) 0.075(2) Uani 1 1 d . . . . .
C24 C 0.7359(5) 0.2792(3) 0.4392(3) 0.0434(13) Uani 1 1 d . . . . .
C25 C 0.8504(5) 0.3433(3) 0.4448(3) 0.0486(14) Uani 1 1 d . . . . .
H33 H 0.862273 0.402458 0.489009 0.058 Uiso 1 1 calc R U . . .
C26 C 0.9449(5) 0.3223(3) 0.3878(3) 0.0545(15) Uani 1 1 d . . . . .
H34 H 1.020997 0.367017 0.393667 0.065 Uiso 1 1 calc R U . . .
C27 C 0.9313(5) 0.2362(4) 0.3212(3) 0.0609(16) Uani 1 1 d . . . . .
H35 H 0.995810 0.222469 0.281336 0.073 Uiso 1 1 calc R U . . .
C28 C 0.8214(5) 0.1716(3) 0.3150(3) 0.0542(15) Uani 1 1 d . . . . .
H36 H 0.812206 0.112683 0.270723 0.065 Uiso 1 1 calc R U . . .
C29 C 0.7221(5) 0.1911(3) 0.3729(3) 0.0422(13) Uani 1 1 d . . . . .
C30 C 0.6180(5) 0.1173(3) 0.3652(3) 0.0517(14) Uani 1 1 d . . . . .
H37 H 0.621080 0.059481 0.322114 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4213(5) 0.0457(3) 0.4006(3) 0.0564(15) Uani 1 1 d . . . . .
H38 H 0.445261 0.028903 0.444037 0.068 Uiso 1 1 calc R U . . .
H39 H 0.423413 -0.004617 0.344481 0.068 Uiso 1 1 calc R U . . .
C32 C 0.2775(5) 0.0705(3) 0.4072(3) 0.0564(15) Uani 1 1 d . . . . .
H40 H 0.247447 0.077358 0.358092 0.068 Uiso 1 1 calc R U . . .
H41 H 0.207385 0.023422 0.408338 0.068 Uiso 1 1 calc R U . . .
C33 C 0.1594(5) 0.1948(3) 0.4927(3) 0.0569(15) Uani 1 1 d . . . . .
H42 H 0.147834 0.207978 0.445528 0.068 Uiso 1 1 calc R U . . .
H43 H 0.173429 0.251617 0.545651 0.068 Uiso 1 1 calc R U . . .
C34 C 0.0244(4) 0.1354(3) 0.4902(3) 0.0755(18) Uani 1 1 d . . . . .
H44 H -0.054478 0.165368 0.494130 0.091 Uiso 1 1 calc R U . . .
H45 H 0.007626 0.079553 0.437293 0.091 Uiso 1 1 calc R U . . .
H46 H 0.033268 0.123272 0.537600 0.091 Uiso 1 1 calc R U . . .
C35 C 0.3634(5) 0.3066(4) 0.3935(3) 0.0448(14) Uani 1 1 d . . . . .
C36 C 0.3268(5) 0.2962(3) 0.3125(3) 0.0573(16) Uani 1 1 d . . . . .
H47 H 0.326988 0.241093 0.264383 0.069 Uiso 1 1 calc R U . . .
C37 C 0.2905(5) 0.3653(4) 0.3017(4) 0.0687(18) Uani 1 1 d . . . . .
H48 H 0.266095 0.356671 0.246703 0.082 Uiso 1 1 calc R U . . .
C38 C 0.2900(5) 0.4475(4) 0.3720(4) 0.0656(17) Uani 1 1 d . . . . .
H49 H 0.266062 0.494624 0.364715 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3243(5) 0.4590(3) 0.4506(4) 0.0539(16) Uani 1 1 d . . . . .
H50 H 0.323854 0.514818 0.497689 0.065 Uiso 1 1 calc R U . . .
C40 C 0.3606(5) 0.3904(3) 0.4649(3) 0.0427(14) Uani 1 1 d . . . . .
C41 C 0.3911(5) 0.4066(3) 0.5499(3) 0.0464(14) Uani 1 1 d . . . . .
H51 H 0.384343 0.462961 0.594127 0.056 Uiso 1 1 calc R U . . .
C42 C 0.4524(5) 0.3734(3) 0.6601(3) 0.0530(15) Uani 1 1 d . . . . .
H52 H 0.369421 0.347413 0.676600 0.064 Uiso 1 1 calc R U . . .
H53 H 0.471771 0.438559 0.695981 0.064 Uiso 1 1 calc R U . . .
C43 C 0.5799(5) 0.3354(3) 0.6692(3) 0.0506(15) Uani 1 1 d . . . . .
H54 H 0.665880 0.368985 0.662437 0.061 Uiso 1 1 calc R U . . .
H55 H 0.592680 0.339749 0.725555 0.061 Uiso 1 1 calc R U . . .
C44 C 0.6817(5) 0.1988(3) 0.5969(3) 0.0589(16) Uani 1 1 d . . . . .
H56 H 0.759024 0.231171 0.582218 0.071 Uiso 1 1 calc R U . . .
H57 H 0.658690 0.136782 0.550776 0.071 Uiso 1 1 calc R U . . .
C45 C 0.7327(5) 0.1991(3) 0.6777(3) 0.0652(17) Uani 1 1 d . . . . .
H58 H 0.815008 0.171340 0.669577 0.078 Uiso 1 1 calc R U . . .
H59 H 0.758231 0.260274 0.723411 0.078 Uiso 1 1 calc R U . . .
H60 H 0.657786 0.165780 0.691935 0.078 Uiso 1 1 calc R U . . .
C46 C 0.1494(7) 0.1383(6) 0.7418(5) 0.090(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 92.82(12) . . ?
O2 Fe1 N3 93.79(14) . . ?
O1 Fe1 N3 86.63(14) . . ?
O2 Fe1 N1 87.20(13) . . ?
O1 Fe1 N1 93.86(16) . . ?
N3 Fe1 N1 178.87(16) . . ?
O2 Fe1 N4 176.65(15) . . ?
O1 Fe1 N4 89.35(13) . . ?
N3 Fe1 N4 83.78(16) . . ?
N1 Fe1 N4 95.21(15) . . ?
O2 Fe1 N2 87.73(13) . . ?
O1 Fe1 N2 177.44(15) . . ?
N3 Fe1 N2 95.82(15) . . ?
N1 Fe1 N2 83.67(18) . . ?
N4 Fe1 N2 90.21(14) . . ?
O7 Fe2 O6 94.00(12) . . ?
O7 Fe2 N5 84.96(14) . . ?
O6 Fe2 N5 93.22(13) . . ?
O7 Fe2 N7 93.64(16) . . ?
O6 Fe2 N7 86.14(13) . . ?
N5 Fe2 N7 178.42(17) . . ?
O7 Fe2 N6 87.75(13) . . ?
O6 Fe2 N6 176.17(14) . . ?
N5 Fe2 N6 83.54(14) . . ?
N7 Fe2 N6 97.15(14) . . ?
O7 Fe2 N8 176.78(14) . . ?
O6 Fe2 N8 87.65(13) . . ?
N5 Fe2 N8 97.72(15) . . ?
N7 Fe2 N8 83.70(17) . . ?
N6 Fe2 N8 90.78(14) . . ?
O3 S1 O5 116.7(2) . . ?
O3 S1 O4 114.66(19) . . ?
O5 S1 O4 112.8(2) . . ?
O3 S1 C23 104.7(3) . . ?
O5 S1 C23 103.6(3) . . ?
O4 S1 C23 102.2(3) . . ?
O10 S2 O8 112.9(3) . . ?
O10 S2 O9 116.1(3) . . ?
O8 S2 O9 113.8(3) . . ?
O10 S2 C46 105.8(3) . . ?
O8 S2 C46 102.0(3) . . ?
O9 S2 C46 104.3(3) . . ?
C1 O1 Fe1 126.5(3) . . ?
C12 O2 Fe1 126.8(3) . . ?
C24 O6 Fe2 125.5(3) . . ?
C35 O7 Fe2 126.1(3) . . ?
C7 N1 C8 120.1(5) . . ?
C7 N1 Fe1 125.2(4) . . ?
C8 N1 Fe1 114.7(3) . . ?
C9 N2 C10 113.2(3) . . ?
C9 N2 Fe1 106.1(3) . . ?
C10 N2 Fe1 116.5(3) . . ?
C9 N2 H1 106.9 . . ?
C10 N2 H1 106.9 . . ?
Fe1 N2 H1 106.9 . . ?
C18 N3 C19 119.1(4) . . ?
C18 N3 Fe1 126.7(3) . . ?
C19 N3 Fe1 114.2(3) . . ?
C21 N4 C20 112.3(3) . . ?
C21 N4 Fe1 118.0(3) . . ?
C20 N4 Fe1 106.3(2) . . ?
C21 N4 H2 106.5 . . ?
C20 N4 H2 106.5 . . ?
Fe1 N4 H2 106.5 . . ?
C30 N5 C31 119.0(4) . . ?
C30 N5 Fe2 125.5(3) . . ?
C31 N5 Fe2 114.9(3) . . ?
C33 N6 C32 112.2(4) . . ?
C33 N6 Fe2 115.6(3) . . ?
C32 N6 Fe2 106.0(2) . . ?
C33 N6 H3 107.5 . . ?
C32 N6 H3 107.5 . . ?
Fe2 N6 H3 107.5 . . ?
C41 N7 C42 119.4(4) . . ?
C41 N7 Fe2 125.6(4) . . ?
C42 N7 Fe2 114.6(3) . . ?
C43 N8 C44 112.8(4) . . ?
C43 N8 Fe2 106.2(3) . . ?
C44 N8 Fe2 115.9(3) . . ?
C43 N8 H4 107.2 . . ?
C44 N8 H4 107.2 . . ?
Fe2 N8 H4 107.2 . . ?
O1 C1 C2 118.0(5) . . ?
O1 C1 C6 124.4(5) . . ?
C2 C1 C6 117.5(6) . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 H5 119.3 . . ?
C1 C2 H5 119.3 . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H6 119.6 . . ?
C4 C3 H6 119.6 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H7 120.7 . . ?
C3 C4 H7 120.7 . . ?
C4 C5 C6 122.4(5) . . ?
C4 C5 H8 118.8 . . ?
C6 C5 H8 118.8 . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 119.4(5) . . ?
C1 C6 C7 121.4(5) . . ?
N1 C7 C6 127.0(5) . . ?
N1 C7 H9 116.5 . . ?
C6 C7 H9 116.5 . . ?
N1 C8 C9 107.1(4) . . ?
N1 C8 H10 110.3 . . ?
C9 C8 H10 110.3 . . ?
N1 C8 H11 110.3 . . ?
C9 C8 H11 110.3 . . ?
H10 C8 H11 108.5 . . ?
N2 C9 C8 108.0(4) . . ?
N2 C9 H12 110.1 . . ?
C8 C9 H12 110.1 . . ?
N2 C9 H13 110.1 . . ?
C8 C9 H13 110.1 . . ?
H12 C9 H13 108.4 . . ?
C11 C10 N2 115.7(4) . . ?
C11 C10 H14 108.4 . . ?
N2 C10 H14 108.4 . . ?
C11 C10 H15 108.4 . . ?
N2 C10 H15 108.4 . . ?
H14 C10 H15 107.4 . . ?
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 117.2(4) . . ?
O2 C12 C17 124.8(4) . . ?
C13 C12 C17 118.0(4) . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H19 119.7 . . ?
C12 C13 H19 119.7 . . ?
C13 C14 C15 121.3(5) . . ?
C13 C14 H20 119.4 . . ?
C15 C14 H20 119.4 . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H21 120.2 . . ?
C14 C15 H21 120.2 . . ?
C15 C16 C17 121.2(5) . . ?
C15 C16 H22 119.4 . . ?
C17 C16 H22 119.4 . . ?
C16 C17 C12 119.4(4) . . ?
C16 C17 C18 118.2(5) . . ?
C12 C17 C18 122.4(4) . . ?
N3 C18 C17 124.7(5) . . ?
N3 C18 H23 117.7 . . ?
C17 C18 H23 117.7 . . ?
N3 C19 C20 106.5(4) . . ?
N3 C19 H24 110.4 . . ?
C20 C19 H24 110.4 . . ?
N3 C19 H25 110.4 . . ?
C20 C19 H25 110.4 . . ?
H24 C19 H25 108.6 . . ?
N4 C20 C19 107.4(4) . . ?
N4 C20 H26 110.2 . . ?
C19 C20 H26 110.2 . . ?
N4 C20 H27 110.2 . . ?
C19 C20 H27 110.2 . . ?
H26 C20 H27 108.5 . . ?
N4 C21 C22 114.5(4) . . ?
N4 C21 H28 108.6 . . ?
C22 C21 H28 108.6 . . ?
N4 C21 H29 108.6 . . ?
C22 C21 H29 108.6 . . ?
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 108.0(6) . . ?
F2 C23 F3 108.1(5) . . ?
F1 C23 F3 104.8(5) . . ?
F2 C23 S1 113.6(4) . . ?
F1 C23 S1 111.8(4) . . ?
F3 C23 S1 110.0(5) . . ?
O6 C24 C25 117.9(4) . . ?
O6 C24 C29 124.3(4) . . ?
C25 C24 C29 117.7(4) . . ?
C26 C25 C24 121.7(5) . . ?
C26 C25 H33 119.2 . . ?
C24 C25 H33 119.2 . . ?
C25 C26 C27 121.3(4) . . ?
C25 C26 H34 119.4 . . ?
C27 C26 H34 119.4 . . ?
C28 C27 C26 118.4(4) . . ?
C28 C27 H35 120.8 . . ?
C26 C27 H35 120.8 . . ?
C27 C28 C29 121.7(5) . . ?
C27 C28 H36 119.1 . . ?
C29 C28 H36 119.1 . . ?
C28 C29 C24 119.2(4) . . ?
C28 C29 C30 117.4(4) . . ?
C24 C29 C30 123.1(4) . . ?
N5 C30 C29 123.8(4) . . ?
N5 C30 H37 118.1 . . ?
C29 C30 H37 118.1 . . ?
N5 C31 C32 105.5(4) . . ?
N5 C31 H38 110.6 . . ?
C32 C31 H38 110.6 . . ?
N5 C31 H39 110.6 . . ?
C32 C31 H39 110.6 . . ?
H38 C31 H39 108.8 . . ?
N6 C32 C31 108.0(4) . . ?
N6 C32 H40 110.1 . . ?
C31 C32 H40 110.1 . . ?
N6 C32 H41 110.1 . . ?
C31 C32 H41 110.1 . . ?
H40 C32 H41 108.4 . . ?
N6 C33 C34 114.8(4) . . ?
N6 C33 H42 108.6 . . ?
C34 C33 H42 108.6 . . ?
N6 C33 H43 108.6 . . ?
C34 C33 H43 108.6 . . ?
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 117.1(5) . . ?
O7 C35 C40 125.1(5) . . ?
C36 C35 C40 117.8(5) . . ?
C37 C36 C35 121.5(5) . . ?
C37 C36 H47 119.3 . . ?
C35 C36 H47 119.3 . . ?
C38 C37 C36 120.2(5) . . ?
C38 C37 H48 119.9 . . ?
C36 C37 H48 119.9 . . ?
C39 C38 C37 119.4(6) . . ?
C39 C38 H49 120.3 . . ?
C37 C38 H49 120.3 . . ?
C38 C39 C40 122.5(5) . . ?
C38 C39 H50 118.7 . . ?
C40 C39 H50 118.7 . . ?
C39 C40 C35 118.6(5) . . ?
C39 C40 C41 119.3(5) . . ?
C35 C40 C41 122.1(5) . . ?
N7 C41 C40 124.6(5) . . ?
N7 C41 H51 117.7 . . ?
C40 C41 H51 117.7 . . ?
N7 C42 C43 105.8(4) . . ?
N7 C42 H52 110.6 . . ?
C43 C42 H52 110.6 . . ?
N7 C42 H53 110.6 . . ?
C43 C42 H53 110.6 . . ?
H52 C42 H53 108.7 . . ?
N8 C43 C42 107.8(4) . . ?
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 113.9(4) . . ?
N8 C44 H56 108.8 . . ?
C45 C44 H56 108.8 . . ?
N8 C44 H57 108.8 . . ?
C45 C44 H57 108.8 . . ?
H56 C44 H57 107.7 . . ?
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 110.6(8) . . ?
F4 C46 F6 106.2(7) . . ?
F5 C46 F6 105.6(6) . . ?
F4 C46 S2 113.3(5) . . ?
F5 C46 S2 112.5(5) . . ?
F6 C46 S2 108.1(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 1.871(3) . ?
Fe1 O1 1.874(3) . ?
Fe1 N3 1.926(4) . ?
Fe1 N1 1.929(4) . ?
Fe1 N4 2.036(3) . ?
Fe1 N2 2.049(3) . ?
Fe2 O7 1.856(3) . ?
Fe2 O6 1.881(3) . ?
Fe2 N5 1.920(4) . ?
Fe2 N7 1.923(4) . ?
Fe2 N6 2.050(3) . ?
Fe2 N8 2.046(4) . ?
S1 O3 1.424(3) . ?
S1 O5 1.436(3) . ?
S1 O4 1.446(3) . ?
S1 C23 1.804(6) . ?
S2 O10 1.409(3) . ?
S2 O8 1.420(4) . ?
S2 O9 1.421(4) . ?
S2 C46 1.797(7) . ?
F1 C23 1.335(6) . ?
F2 C23 1.269(6) . ?
F3 C23 1.339(6) . ?
F4 C46 1.264(7) . ?
F5 C46 1.286(7) . ?
F6 C46 1.321(7) . ?
O1 C1 1.317(5) . ?
O2 C12 1.324(5) . ?
O6 C24 1.315(4) . ?
O7 C35 1.303(5) . ?
N1 C7 1.269(5) . ?
N1 C8 1.456(5) . ?
N2 C9 1.488(5) . ?
N2 C10 1.490(5) . ?
N2 H1 0.9900 . ?
N3 C18 1.274(5) . ?
N3 C19 1.473(5) . ?
N4 C21 1.485(5) . ?
N4 C20 1.480(4) . ?
N4 H2 0.9900 . ?
N5 C30 1.290(4) . ?
N5 C31 1.462(4) . ?
N6 C33 1.480(5) . ?
N6 C32 1.492(5) . ?
N6 H3 0.9900 . ?
N7 C41 1.287(5) . ?
N7 C42 1.463(5) . ?
N8 C43 1.482(5) . ?
N8 C44 1.501(5) . ?
N8 H4 0.9900 . ?
C1 C2 1.393(6) . ?
C1 C6 1.421(6) . ?
C2 C3 1.378(6) . ?
C2 H5 0.9400 . ?
C3 C4 1.390(6) . ?
C3 H6 0.9400 . ?
C4 C5 1.360(6) . ?
C4 H7 0.9400 . ?
C5 C6 1.396(6) . ?
C5 H8 0.9400 . ?
C6 C7 1.430(6) . ?
C7 H9 0.9400 . ?
C8 C9 1.507(5) . ?
C8 H10 0.9800 . ?
C8 H11 0.9800 . ?
C9 H12 0.9800 . ?
C9 H13 0.9800 . ?
C10 C11 1.488(5) . ?
C10 H14 0.9800 . ?
C10 H15 0.9800 . ?
C11 H16 0.9700 . ?
C11 H17 0.9700 . ?
C11 H18 0.9700 . ?
C12 C13 1.410(5) . ?
C12 C17 1.407(5) . ?
C13 C14 1.367(5) . ?
C13 H19 0.9400 . ?
C14 C15 1.379(6) . ?
C14 H20 0.9400 . ?
C15 C16 1.359(5) . ?
C15 H21 0.9400 . ?
C16 C17 1.406(5) . ?
C16 H22 0.9400 . ?
C17 C18 1.450(6) . ?
C18 H23 0.9400 . ?
C19 C20 1.511(5) . ?
C19 H24 0.9800 . ?
C19 H25 0.9800 . ?
C20 H26 0.9800 . ?
C20 H27 0.9800 . ?
C21 C22 1.507(5) . ?
C21 H28 0.9800 . ?
C21 H29 0.9800 . ?
C22 H30 0.9700 . ?
C22 H31 0.9700 . ?
C22 H32 0.9700 . ?
C24 C25 1.398(5) . ?
C24 C29 1.406(5) . ?
C25 C26 1.359(5) . ?
C25 H33 0.9400 . ?
C26 C27 1.384(5) . ?
C26 H34 0.9400 . ?
C27 C28 1.371(5) . ?
C27 H35 0.9400 . ?
C28 C29 1.404(5) . ?
C28 H36 0.9400 . ?
C29 C30 1.439(5) . ?
C30 H37 0.9400 . ?
C31 C32 1.506(5) . ?
C31 H38 0.9800 . ?
C31 H39 0.9800 . ?
C32 H40 0.9800 . ?
C32 H41 0.9800 . ?
C33 C34 1.509(5) . ?
C33 H42 0.9800 . ?
C33 H43 0.9800 . ?
C34 H44 0.9700 . ?
C34 H45 0.9700 . ?
C34 H46 0.9700 . ?
C35 C36 1.402(6) . ?
C35 C40 1.421(6) . ?
C36 C37 1.385(6) . ?
C36 H47 0.9400 . ?
C37 C38 1.390(6) . ?
C37 H48 0.9400 . ?
C38 C39 1.349(6) . ?
C38 H49 0.9400 . ?
C39 C40 1.410(6) . ?
C39 H50 0.9400 . ?
C40 C41 1.425(6) . ?
C41 H51 0.9400 . ?
C42 C43 1.516(5) . ?
C42 H52 0.9800 . ?
C42 H53 0.9800 . ?
C43 H54 0.9800 . ?
C43 H55 0.9800 . ?
C44 C45 1.508(5) . ?
C44 H56 0.9800 . ?
C44 H57 0.9800 . ?
C45 H58 0.9700 . ?
C45 H59 0.9700 . ?
C45 H60 0.9700 . ?
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 -72.8(3) . . . . ?
N3 Fe1 O1 C1 -166.4(4) . . . . ?
N1 Fe1 O1 C1 14.6(4) . . . . ?
N4 Fe1 O1 C1 109.8(4) . . . . ?
O1 Fe1 O2 C12 -76.6(3) . . . . ?
N3 Fe1 O2 C12 10.2(4) . . . . ?
N1 Fe1 O2 C12 -170.4(4) . . . . ?
N2 Fe1 O2 C12 105.9(4) . . . . ?
O7 Fe2 O6 C24 -63.5(4) . . . . ?
N5 Fe2 O6 C24 21.6(4) . . . . ?
N7 Fe2 O6 C24 -156.9(4) . . . . ?
N8 Fe2 O6 C24 119.2(4) . . . . ?
O6 Fe2 O7 C35 -68.3(4) . . . . ?
N5 Fe2 O7 C35 -161.1(4) . . . . ?
N7 Fe2 O7 C35 18.1(4) . . . . ?
N6 Fe2 O7 C35 115.2(4) . . . . ?
Fe1 O1 C1 C2 167.0(3) . . . . ?
Fe1 O1 C1 C6 -14.9(6) . . . . ?
O1 C1 C2 C3 175.6(4) . . . . ?
C6 C1 C2 C3 -2.7(6) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C2 C3 C4 C5 1.7(7) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C4 C5 C6 C7 178.5(4) . . . . ?
O1 C1 C6 C5 -175.2(4) . . . . ?
C2 C1 C6 C5 2.9(6) . . . . ?
O1 C1 C6 C7 5.3(7) . . . . ?
C2 C1 C6 C7 -176.5(4) . . . . ?
C8 N1 C7 C6 180.0(4) . . . . ?
Fe1 N1 C7 C6 3.6(7) . . . . ?
C5 C6 C7 N1 -179.0(4) . . . . ?
C1 C6 C7 N1 0.5(7) . . . . ?
C7 N1 C8 C9 -146.5(4) . . . . ?
Fe1 N1 C8 C9 30.2(4) . . . . ?
C10 N2 C9 C8 172.3(4) . . . . ?
Fe1 N2 C9 C8 43.4(4) . . . . ?
N1 C8 C9 N2 -48.1(5) . . . . ?
C9 N2 C10 C11 57.0(5) . . . . ?
Fe1 N2 C10 C11 -179.6(3) . . . . ?
Fe1 O2 C12 C13 172.2(3) . . . . ?
Fe1 O2 C12 C17 -8.2(6) . . . . ?
O2 C12 C13 C14 177.3(4) . . . . ?
C17 C12 C13 C14 -2.4(6) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
C13 C14 C15 C16 -0.2(8) . . . . ?
C14 C15 C16 C17 1.0(8) . . . . ?
C15 C16 C17 C12 -2.5(7) . . . . ?
C15 C16 C17 C18 179.5(4) . . . . ?
O2 C12 C17 C16 -176.5(4) . . . . ?
C13 C12 C17 C16 3.1(6) . . . . ?
O2 C12 C17 C18 1.4(7) . . . . ?
C13 C12 C17 C18 -179.0(4) . . . . ?
C19 N3 C18 C17 -177.0(4) . . . . ?
Fe1 N3 C18 C17 5.7(7) . . . . ?
C16 C17 C18 N3 177.7(4) . . . . ?
C12 C17 C18 N3 -0.2(7) . . . . ?
C18 N3 C19 C20 -147.5(4) . . . . ?
Fe1 N3 C19 C20 30.1(4) . . . . ?
C21 N4 C20 C19 175.9(4) . . . . ?
Fe1 N4 C20 C19 45.4(4) . . . . ?
N3 C19 C20 N4 -49.2(5) . . . . ?
C20 N4 C21 C22 60.8(5) . . . . ?
Fe1 N4 C21 C22 -175.0(3) . . . . ?
O3 S1 C23 F2 -176.1(5) . . . . ?
O5 S1 C23 F2 61.1(6) . . . . ?
O4 S1 C23 F2 -56.3(5) . . . . ?
O3 S1 C23 F1 -53.4(5) . . . . ?
O5 S1 C23 F1 -176.2(4) . . . . ?
O4 S1 C23 F1 66.4(5) . . . . ?
O3 S1 C23 F3 62.6(4) . . . . ?
O5 S1 C23 F3 -60.2(5) . . . . ?
O4 S1 C23 F3 -177.5(4) . . . . ?
Fe2 O6 C24 C25 168.7(3) . . . . ?
Fe2 O6 C24 C29 -13.1(7) . . . . ?
O6 C24 C25 C26 179.0(4) . . . . ?
C29 C24 C25 C26 0.7(7) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C25 C26 C27 C28 -1.4(8) . . . . ?
C26 C27 C28 C29 1.3(7) . . . . ?
C27 C28 C29 C24 -0.2(7) . . . . ?
C27 C28 C29 C30 -174.8(4) . . . . ?
O6 C24 C29 C28 -179.0(4) . . . . ?
C25 C24 C29 C28 -0.8(7) . . . . ?
O6 C24 C29 C30 -4.7(8) . . . . ?
C25 C24 C29 C30 173.5(4) . . . . ?
C31 N5 C30 C29 -179.4(4) . . . . ?
Fe2 N5 C30 C29 10.6(7) . . . . ?
C28 C29 C30 N5 -179.7(5) . . . . ?
C24 C29 C30 N5 5.9(8) . . . . ?
C30 N5 C31 C32 -136.4(4) . . . . ?
Fe2 N5 C31 C32 34.6(4) . . . . ?
C33 N6 C32 C31 170.3(4) . . . . ?
Fe2 N6 C32 C31 43.2(4) . . . . ?
N5 C31 C32 N6 -50.4(4) . . . . ?
C32 N6 C33 C34 59.6(5) . . . . ?
Fe2 N6 C33 C34 -178.6(3) . . . . ?
Fe2 O7 C35 C36 168.8(3) . . . . ?
Fe2 O7 C35 C40 -13.3(6) . . . . ?
O7 C35 C36 C37 178.7(4) . . . . ?
C40 C35 C36 C37 0.7(7) . . . . ?
C35 C36 C37 C38 0.2(8) . . . . ?
C36 C37 C38 C39 -0.5(8) . . . . ?
C37 C38 C39 C40 -0.2(7) . . . . ?
C38 C39 C40 C35 1.0(7) . . . . ?
C38 C39 C40 C41 -178.0(4) . . . . ?
O7 C35 C40 C39 -179.1(4) . . . . ?
C36 C35 C40 C39 -1.3(6) . . . . ?
O7 C35 C40 C41 -0.1(7) . . . . ?
C36 C35 C40 C41 177.8(4) . . . . ?
C42 N7 C41 C40 -178.4(4) . . . . ?
Fe2 N7 C41 C40 9.1(6) . . . . ?
C39 C40 C41 N7 -178.9(4) . . . . ?
C35 C40 C41 N7 2.0(7) . . . . ?
C41 N7 C42 C43 -140.4(4) . . . . ?
Fe2 N7 C42 C43 32.9(4) . . . . ?
C44 N8 C43 C42 171.9(4) . . . . ?
Fe2 N8 C43 C42 43.9(4) . . . . ?
N7 C42 C43 N8 -50.0(4) . . . . ?
C43 N8 C44 C45 60.0(5) . . . . ?
Fe2 N8 C44 C45 -177.4(3) . . . . ?
O10 S2 C46 F4 -52.1(8) . . . . ?
O8 S2 C46 F4 66.2(7) . . . . ?
O9 S2 C46 F4 -175.1(6) . . . . ?
O10 S2 C46 F5 -178.5(5) . . . . ?
O8 S2 C46 F5 -60.2(6) . . . . ?
O9 S2 C46 F5 58.5(7) . . . . ?
O10 S2 C46 F6 65.3(6) . . . . ?
O8 S2 C46 F6 -176.4(5) . . . . ?
O9 S2 C46 F6 -57.7(6) . . . . ?
