#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:33:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179116 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/78/4307887.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_4307887
loop_
_publ_author_name
'José Sánchez Costa'
'Kristian Lappalainen'
'Graham de Ruiter'
'Manuel Quesada'
'Jinkui Tang'
'Ilpo Mutikainen'
'Urho Turpeinen'
'C. Matthias Grunert'
'Philipp Gütlich'
'Hanane Zhor Lazar'
'Jean-François Létard'
'Patrick Gamez'
'Jan Reedijk'
_publ_section_title
;
Remarkable Steric Effects and Influence of Monodentate Axial Ligands L on
the Spin-Crossover Properties of trans-[FeII(N4ligand)L] Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4079
_journal_page_last               4089
_journal_paper_doi               10.1021/ic0624017
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C24 H24 F6 Fe N6 O6 S2'
_chemical_formula_weight         726.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.89(3)
_cell_angle_beta                 95.66(3)
_cell_angle_gamma                90.45(3)
_cell_formula_units_Z            2
_cell_length_a                   9.574(2)
_cell_length_b                   10.757(2)
_cell_length_c                   14.712(2)
_cell_measurement_reflns_used    22613
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.71
_cell_volume                     1449.2(5)
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22613
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.8638
_exptl_absorpt_correction_T_min  0.7523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+1.3443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                5235
_reflns_number_total             6639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624017-file007.cif
_cod_data_source_block           kl2
_cod_database_code               4307887
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.82016(3) 0.30014(3) 0.25862(2) 0.01496(9) Uani 1 1 d . . .
N11 N 0.81930(19) 0.51020(18) 0.29371(13) 0.0183(4) Uani 1 1 d . . .
N12 N 0.6977(2) 0.57508(18) 0.31602(14) 0.0190(4) Uani 1 1 d . . .
C13 C 0.7074(3) 0.6988(2) 0.31062(17) 0.0218(5) Uani 1 1 d . . .
C14 C 0.8388(3) 0.7159(2) 0.28421(18) 0.0232(5) Uani 1 1 d . . .
H14A H 0.8773 0.7925 0.2748 0.028 Uiso 1 1 calc R . .
C15 C 0.9046(2) 0.5972(2) 0.27395(16) 0.0191(5) Uani 1 1 d . . .
C16 C 0.5824(2) 0.5126(2) 0.34643(17) 0.0208(5) Uani 1 1 d . . .
H16A H 0.5120 0.5777 0.3690 0.025 Uiso 1 1 calc R . .
H16B H 0.6189 0.4802 0.4007 0.025 Uiso 1 1 calc R . .
C17 C 1.0481(2) 0.5646(2) 0.24484(19) 0.0252(5) Uani 1 1 d . . .
H17A H 1.0660 0.4746 0.2436 0.038 Uiso 1 1 calc R . .
H17B H 1.1182 0.6220 0.2904 0.038 Uiso 1 1 calc R . .
H17C H 1.0540 0.5758 0.1814 0.038 Uiso 1 1 calc R . .
C18 C 0.5890(3) 0.7901(2) 0.3295(2) 0.0342(6) Uani 1 1 d . . .
H18A H 0.5095 0.7465 0.3466 0.051 Uiso 1 1 calc R . .
H18B H 0.5599 0.8172 0.2723 0.051 Uiso 1 1 calc R . .
H18C H 0.6205 0.8662 0.3819 0.051 Uiso 1 1 calc R . .
N21 N 0.58943(19) 0.29768(18) 0.23732(13) 0.0169(4) Uani 1 1 d . . .
C22 C 0.5261(2) 0.1879(2) 0.17924(16) 0.0183(5) Uani 1 1 d . . .
C23 C 0.3841(3) 0.1814(2) 0.14459(18) 0.0243(5) Uani 1 1 d . . .
H23A H 0.3416 0.1033 0.1038 0.029 Uiso 1 1 calc R . .
C24 C 0.3068(3) 0.2917(3) 0.17120(19) 0.0285(6) Uani 1 1 d . . .
H24A H 0.2119 0.2921 0.1454 0.034 Uiso 1 1 calc R . .
C25 C 0.3698(2) 0.4018(2) 0.23611(19) 0.0256(5) Uani 1 1 d . . .
H25A H 0.3170 0.4766 0.2577 0.031 Uiso 1 1 calc R . .
C26 C 0.5108(2) 0.4010(2) 0.26896(17) 0.0196(5) Uani 1 1 d . . .
N31 N 1.03132(19) 0.23732(18) 0.28948(13) 0.0172(4) Uani 1 1 d . . .
N32 N 1.06700(19) 0.11244(17) 0.24635(13) 0.0171(4) Uani 1 1 d . . .
C33 C 1.1824(2) 0.0780(2) 0.29465(16) 0.0201(5) Uani 1 1 d . . .
C34 C 1.2215(3) 0.1826(2) 0.37135(17) 0.0224(5) Uani 1 1 d . . .
H34A H 1.2984 0.1883 0.4185 0.027 Uiso 1 1 calc R . .
C35 C 1.1261(2) 0.2788(2) 0.36631(16) 0.0183(5) Uani 1 1 d . . .
C36 C 1.0005(2) 0.0435(2) 0.15213(16) 0.0197(5) Uani 1 1 d . . .
H36A H 1.0528 -0.0358 0.1281 0.024 Uiso 1 1 calc R . .
H36B H 1.0101 0.0986 0.1090 0.024 Uiso 1 1 calc R . .
C37 C 1.1222(3) 0.4105(2) 0.43399(18) 0.0284(6) Uani 1 1 d . . .
H37A H 1.0437 0.4569 0.4125 0.043 Uiso 1 1 calc R . .
H37B H 1.2105 0.4585 0.4364 0.043 Uiso 1 1 calc R . .
H37C H 1.1098 0.4024 0.4975 0.043 Uiso 1 1 calc R . .
C38 C 1.2449(3) -0.0524(3) 0.26572(19) 0.0307(6) Uani 1 1 d . . .
H38A H 1.1921 -0.1051 0.2072 0.046 Uiso 1 1 calc R . .
H38B H 1.2403 -0.0951 0.3163 0.046 Uiso 1 1 calc R . .
H38C H 1.3431 -0.0423 0.2547 0.046 Uiso 1 1 calc R . .
N41 N 0.75764(19) 0.10228(17) 0.17474(13) 0.0164(4) Uani 1 1 d . . .
C42 C 0.6180(2) 0.0745(2) 0.15512(16) 0.0185(5) Uani 1 1 d . . .
C43 C 0.5636(3) -0.0510(2) 0.11332(18) 0.0256(5) Uani 1 1 d . . .
H43A H 0.4650 -0.0679 0.1005 0.031 Uiso 1 1 calc R . .
C44 C 0.6563(3) -0.1510(2) 0.09074(19) 0.0278(6) Uani 1 1 d . . .
H44A H 0.6218 -0.2379 0.0652 0.033 Uiso 1 1 calc R . .
C45 C 0.7993(3) -0.1226(2) 0.10589(17) 0.0236(5) Uani 1 1 d . . .
H45A H 0.8641 -0.1893 0.0888 0.028 Uiso 1 1 calc R . .
C46 C 0.8470(2) 0.0052(2) 0.14658(16) 0.0183(5) Uani 1 1 d . . .
S1 S 0.70609(6) 0.22083(6) 0.44760(4) 0.02309(14) Uani 1 1 d . . .
O11 O 0.78941(17) 0.29649(16) 0.40161(11) 0.0221(4) Uani 1 1 d . . .
O12 O 0.5961(2) 0.1394(2) 0.38577(16) 0.0419(5) Uani 1 1 d . . .
O13 O 0.6731(3) 0.2951(2) 0.54017(15) 0.0467(6) Uani 1 1 d . . .
C1 C 0.8346(3) 0.1073(3) 0.4735(2) 0.0340(6) Uani 1 1 d . . .
F11 F 0.9437(2) 0.1679(2) 0.53206(15) 0.0606(6) Uani 1 1 d . . .
F12 F 0.8840(2) 0.03900(16) 0.39336(13) 0.0479(5) Uani 1 1 d . . .
F13 F 0.7773(2) 0.02364(18) 0.51212(14) 0.0578(6) Uani 1 1 d . . .
S2 S 0.82571(6) 0.28474(6) 0.01699(4) 0.02013(13) Uani 1 1 d . . .
O21 O 0.86584(19) 0.32387(16) 0.11906(11) 0.0255(4) Uani 1 1 d . . .
O22 O 0.9368(2) 0.2987(2) -0.03859(14) 0.0399(5) Uani 1 1 d . . .
O23 O 0.7453(2) 0.16401(18) -0.01687(13) 0.0386(5) Uani 1 1 d . . .
C2 C 0.7023(3) 0.4070(3) -0.0009(2) 0.0379(7) Uani 1 1 d . . .
F21 F 0.7622(2) 0.52342(18) 0.02426(17) 0.0663(6) Uani 1 1 d . . .
F22 F 0.5935(2) 0.4072(2) 0.05011(17) 0.0675(7) Uani 1 1 d . . .
F23 F 0.6499(2) 0.3808(2) -0.09124(15) 0.0671(6) 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 0.0033 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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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
O11 Fe1 N11 93.34(7) . . ?
O11 Fe1 N31 85.46(7) . . ?
N11 Fe1 N31 110.12(8) . . ?
O11 Fe1 N41 102.67(7) . . ?
N11 Fe1 N41 155.38(7) . . ?
N31 Fe1 N41 89.91(7) . . ?
O11 Fe1 N21 84.54(7) . . ?
N11 Fe1 N21 88.25(8) . . ?
N31 Fe1 N21 159.55(7) . . ?
N41 Fe1 N21 74.99(8) . . ?
O11 Fe1 O21 173.68(6) . . ?
N11 Fe1 O21 81.48(7) . . ?
N31 Fe1 O21 92.89(7) . . ?
N41 Fe1 O21 83.41(7) . . ?
N21 Fe1 O21 98.85(7) . . ?
C15 N11 N12 104.88(18) . . ?
C15 N11 Fe1 131.71(15) . . ?
N12 N11 Fe1 120.65(14) . . ?
C13 N12 N11 111.51(19) . . ?
C13 N12 C16 127.81(19) . . ?
N11 N12 C16 120.57(18) . . ?
N12 C13 C14 106.7(2) . . ?
N12 C13 C18 122.6(2) . . ?
C14 C13 C18 130.7(2) . . ?
C13 C14 C15 106.3(2) . . ?
C13 C14 H14A 126.9 . . ?
C15 C14 H14A 126.9 . . ?
N11 C15 C14 110.6(2) . . ?
N11 C15 C17 122.0(2) . . ?
C14 C15 C17 127.4(2) . . ?
N12 C16 C26 113.62(19) . . ?
N12 C16 H16A 108.8 . . ?
C26 C16 H16A 108.8 . . ?
N12 C16 H16B 108.8 . . ?
C26 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 N21 C22 118.9(2) . . ?
C26 N21 Fe1 124.61(16) . . ?
C22 N21 Fe1 116.06(15) . . ?
N21 C22 C23 122.1(2) . . ?
N21 C22 C42 115.37(19) . . ?
C23 C22 C42 122.5(2) . . ?
C24 C23 C22 118.4(2) . . ?
C24 C23 H23A 120.8 . . ?
C22 C23 H23A 120.8 . . ?
C23 C24 C25 119.2(2) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
N21 C26 C25 121.7(2) . . ?
N21 C26 C16 116.2(2) . . ?
C25 C26 C16 122.0(2) . . ?
C35 N31 N32 105.15(17) . . ?
C35 N31 Fe1 131.09(15) . . ?
N32 N31 Fe1 119.73(14) . . ?
C33 N32 N31 111.13(18) . . ?
C33 N32 C36 127.42(18) . . ?
N31 N32 C36 120.45(18) . . ?
N32 C33 C34 106.6(2) . . ?
N32 C33 C38 123.5(2) . . ?
C34 C33 C38 129.9(2) . . ?
C33 C34 C35 106.6(2) . . ?
C33 C34 H34A 126.7 . . ?
C35 C34 H34A 126.7 . . ?
N31 C35 C34 110.4(2) . . ?
N31 C35 C37 122.0(2) . . ?
C34 C35 C37 127.5(2) . . ?
N32 C36 C46 115.92(19) . . ?
N32 C36 H36A 108.3 . . ?
C46 C36 H36A 108.3 . . ?
N32 C36 H36B 108.3 . . ?
C46 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 N41 C46 118.23(19) . . ?
C42 N41 Fe1 116.41(14) . . ?
C46 N41 Fe1 125.24(15) . . ?
N41 C42 C43 122.3(2) . . ?
N41 C42 C22 115.5(2) . . ?
C43 C42 C22 122.2(2) . . ?
C44 C43 C42 118.7(2) . . ?
C44 C43 H43A 120.6 . . ?
C42 C43 H43A 120.6 . . ?
C45 C44 C43 119.3(2) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C44 C45 C46 119.1(2) . . ?
C44 C45 H45A 120.5 . . ?
C46 C45 H45A 120.5 . . ?
N41 C46 C45 122.0(2) . . ?
N41 C46 C36 116.84(19) . . ?
C45 C46 C36 120.8(2) . . ?
O12 S1 O13 117.66(14) . . ?
O12 S1 O11 114.76(12) . . ?
O13 S1 O11 112.45(12) . . ?
O12 S1 C1 104.06(13) . . ?
O13 S1 C1 103.97(14) . . ?
O11 S1 C1 101.41(12) . . ?
S1 O11 Fe1 137.71(11) . . ?
F13 C1 F11 108.6(2) . . ?
F13 C1 F12 107.5(2) . . ?
F11 C1 F12 107.4(3) . . ?
F13 C1 S1 111.3(2) . . ?
F11 C1 S1 111.69(19) . . ?
F12 C1 S1 110.27(18) . . ?
O22 S2 O23 114.99(13) . . ?
O22 S2 O21 114.15(12) . . ?
O23 S2 O21 114.17(11) . . ?
O22 S2 C2 103.58(13) . . ?
O23 S2 C2 104.57(14) . . ?
O21 S2 C2 103.48(13) . . ?
S2 O21 Fe1 145.55(11) . . ?
F21 C2 F23 108.4(3) . . ?
F21 C2 F22 108.8(3) . . ?
F23 C2 F22 106.9(3) . . ?
F21 C2 S2 111.8(2) . . ?
F23 C2 S2 110.9(2) . . ?
F22 C2 S2 109.9(2) . . ?
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 O11 2.1635(16) . ?
Fe1 N11 2.1760(19) . ?
Fe1 N31 2.1813(19) . ?
Fe1 N41 2.192(2) . ?
Fe1 N21 2.1993(19) . ?
Fe1 O21 2.2214(17) . ?
N11 C15 1.346(3) . ?
N11 N12 1.383(3) . ?
N12 C13 1.358(3) . ?
N12 C16 1.456(3) . ?
C13 C14 1.378(4) . ?
C13 C18 1.502(3) . ?
C14 C15 1.405(3) . ?
C14 H14A 0.9500 . ?
C15 C17 1.494(3) . ?
C16 C26 1.515(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N21 C26 1.348(3) . ?
N21 C22 1.351(3) . ?
C22 C23 1.398(3) . ?
C22 C42 1.493(3) . ?
C23 C24 1.388(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25A 0.9500 . ?
N31 C35 1.347(3) . ?
N31 N32 1.381(3) . ?
N32 C33 1.363(3) . ?
N32 C36 1.460(3) . ?
C33 C34 1.376(3) . ?
C33 C38 1.498(3) . ?
C34 C35 1.398(3) . ?
C34 H34A 0.9500 . ?
C35 C37 1.495(3) . ?
C36 C46 1.512(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N41 C42 1.353(3) . ?
N41 C46 1.357(3) . ?
C42 C43 1.395(3) . ?
C43 C44 1.390(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.384(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.394(3) . ?
C45 H45A 0.9500 . ?
S1 O12 1.436(2) . ?
S1 O13 1.444(2) . ?
S1 O11 1.4677(18) . ?
S1 C1 1.827(3) . ?
C1 F13 1.329(3) . ?
C1 F11 1.328(3) . ?
C1 F12 1.340(3) . ?
S2 O22 1.435(2) . ?
S2 O23 1.443(2) . ?
S2 O21 1.4551(17) . ?
S2 C2 1.830(3) . ?
C2 F21 1.314(4) . ?
C2 F23 1.326(4) . ?
C2 F22 1.343(4) . ?
