# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Tomoyuki Mochida'
_publ_contact_author_email       tmochida@platinum.kobe-u.ac.jp
loop_
_publ_author_name
Y.Funasako
T.Mochia
T.Inagaki
T.Sakurai
H.Ohta
K.Furukawa
T.Nakamura

data_c4tfsi2(at_100K)
_database_code_depnum_ccdc_archive 'CCDC 775548'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H34 Fe, C2 F6 N O4 S2'
_chemical_formula_sum            'C24 H34 F6 Fe N O4 S2'
_chemical_formula_weight         634.49

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'
N N 0.0061 0.0033 '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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.602(3)
_cell_length_b                   8.7735(9)
_cell_length_c                   11.9016(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2777.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5535
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.40

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1316
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
;
'SADABS; Sheldrick, 1996'
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  72901
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15031
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         27.44
_reflns_number_total             5663
_reflns_number_gt                5378
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based on
F, with F set to zero for negative F^2^. The threshold expression of F^2^ >
2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not
relevant to the choice of reflections for refinement. R-factors based on
F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.7591P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(11)
_refine_ls_number_reflns         5663
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O3 O 0.45090(6) 1.07764(18) 0.18134(14) 0.0350(4) Uani 1 1 d . . .
S1 S 0.315901(15) 0.92421(5) 0.24888(5) 0.02300(9) Uani 1 1 d . . .
S2 S 0.407314(15) 1.08010(5) 0.25136(5) 0.02212(9) Uani 1 1 d . . .
O4 O 0.41351(6) 1.05011(18) 0.36766(13) 0.0319(3) Uani 1 1 d . . .
F5 F 0.34348(5) 1.29834(16) 0.29908(15) 0.0523(4) Uani 1 1 d . . .
O2 O 0.30688(5) 0.96934(18) 0.36235(13) 0.0313(3) Uani 1 1 d . . .
F3 F 0.37539(4) 0.70414(15) 0.31651(12) 0.0345(3) Uani 1 1 d . . .
F4 F 0.37971(7) 1.32319(17) 0.13943(15) 0.0550(4) Uani 1 1 d . . .
C24 C 0.38624(7) 1.2792(2) 0.2447(3) 0.0318(4) Uani 1 1 d . . .
F2 F 0.29677(5) 0.64598(15) 0.31139(14) 0.0421(3) Uani 1 1 d . . .
O1 O 0.27470(6) 0.92412(19) 0.17148(14) 0.0374(4) Uani 1 1 d . . .
C23 C 0.33331(7) 0.7230(2) 0.2598(2) 0.0267(4) Uani 1 1 d . . .
F6 F 0.42054(5) 1.36940(15) 0.29099(13) 0.0447(4) Uani 1 1 d . . .
F1 F 0.33893(6) 0.66109(15) 0.15797(12) 0.0414(3) Uani 1 1 d . . .
N1 N 0.36327(6) 0.9946(2) 0.18865(15) 0.0255(4) Uani 1 1 d . . .
C16 C 0.23618(8) 0.3504(3) 0.1087(2) 0.0333(5) Uani 1 1 d . . .
H16A H 0.2471 0.2544 0.1430 0.050 Uiso 1 1 calc R . .
H16B H 0.2495 0.4362 0.1521 0.050 Uiso 1 1 calc R . .
H16C H 0.2487 0.3560 0.0314 0.050 Uiso 1 1 calc R . .
C22 C 0.00682(9) 0.1750(3) 0.7011(2) 0.0328(5) Uani 1 1 d . . .
H22A H 0.0089 0.2833 0.7207 0.049 Uiso 1 1 calc R . .
H22B H 0.0231 0.1142 0.7597 0.049 Uiso 1 1 calc R . .
H22C H -0.0285 0.1449 0.6948 0.049 Uiso 1 1 calc R . .
Fe1 Fe 0.130746(8) 0.34906(3) 0.24780(3) 0.01671(6) Uani 1 1 d . . .
C1 C 0.08595(8) 0.2798(3) 0.38342(17) 0.0212(4) Uani 1 1 d . . .
C6 C 0.09597(8) 0.2879(3) 0.09512(17) 0.0228(5) Uani 1 1 d . . .
C5 C 0.13234(8) 0.2000(2) 0.38625(17) 0.0220(5) Uani 1 1 d . . .
C2 C 0.09643(8) 0.4390(2) 0.39064(17) 0.0196(4) Uani 1 1 d . . .
C4 C 0.17194(8) 0.3089(2) 0.39579(17) 0.0202(4) Uani 1 1 d . . .
C7 C 0.09889(9) 0.4479(3) 0.10653(18) 0.0243(5) Uani 1 1 d . . .
H7 H 0.0710 0.5154 0.1086 0.029 Uiso 1 1 calc R . .
C3 C 0.14982(8) 0.4576(2) 0.39955(16) 0.0202(4) Uani 1 1 d . . .
C8 C 0.14998(9) 0.4919(2) 0.11441(17) 0.0233(4) Uani 1 1 d . . .
C10 C 0.14653(8) 0.2311(2) 0.09724(17) 0.0203(4) Uani 1 1 d . . .
C9 C 0.17969(8) 0.3576(2) 0.10802(18) 0.0223(5) Uani 1 1 d . . .
C13 C 0.22715(8) 0.2768(3) 0.4058(2) 0.0336(5) Uani 1 1 d . . .
H13A H 0.2360 0.2644 0.4852 0.050 Uiso 1 1 calc R . .
H13B H 0.2462 0.3619 0.3739 0.050 Uiso 1 1 calc R . .
H13C H 0.2352 0.1830 0.3649 0.050 Uiso 1 1 calc R . .
C17 C 0.16119(9) 0.0664(3) 0.0846(2) 0.0317(5) Uani 1 1 d . . .
H17A H 0.1635 0.0408 0.0046 0.048 Uiso 1 1 calc R . .
H17B H 0.1358 0.0018 0.1204 0.048 Uiso 1 1 calc R . .
H17C H 0.1939 0.0493 0.1205 0.048 Uiso 1 1 calc R . .
C14 C 0.13918(10) 0.0306(3) 0.3838(2) 0.0348(5) Uani 1 1 d . . .
H14A H 0.1716 0.0060 0.3491 0.052 Uiso 1 1 calc R . .
H14B H 0.1120 -0.0158 0.3400 0.052 Uiso 1 1 calc R . .
H14C H 0.1384 -0.0093 0.4607 0.052 Uiso 1 1 calc R . .
C12 C 0.17682(9) 0.6048(3) 0.41607(19) 0.0291(5) Uani 1 1 d . . .
H12A H 0.1574 0.6876 0.3818 0.044 Uiso 1 1 calc R . .
H12B H 0.2100 0.5990 0.3807 0.044 Uiso 1 1 calc R . .
H12C H 0.1808 0.6244 0.4966 0.044 Uiso 1 1 calc R . .
C19 C 0.03366(9) 0.2124(3) 0.37989(19) 0.0333(5) Uani 1 1 d . . .
H19A H 0.0358 0.1030 0.3601 0.040 Uiso 1 1 calc R . .
H19B H 0.0137 0.2644 0.3211 0.040 Uiso 1 1 calc R . .
C21 C 0.03298(9) 0.1481(3) 0.59022(19) 0.0338(5) Uani 1 1 d . . .
H21A H 0.0682 0.1843 0.5954 0.041 Uiso 1 1 calc R . .
H21B H 0.0337 0.0375 0.5740 0.041 Uiso 1 1 calc R . .
C18 C 0.04904(9) 0.1966(3) 0.0770(2) 0.0334(5) Uani 1 1 d . . .
H18A H 0.0207 0.2478 0.1136 0.050 Uiso 1 1 calc R . .
H18B H 0.0534 0.0947 0.1094 0.050 Uiso 1 1 calc R . .
H18C H 0.0424 0.1878 -0.0037 0.050 Uiso 1 1 calc R . .
C15 C 0.16869(10) 0.6532(3) 0.1181(2) 0.0373(6) Uani 1 1 d . . .
H15A H 0.1721 0.6922 0.0413 0.056 Uiso 1 1 calc R . .
H15B H 0.2015 0.6562 0.1557 0.056 Uiso 1 1 calc R . .
H15C H 0.1447 0.7165 0.1597 0.056 Uiso 1 1 calc R . .
C20 C 0.00673(8) 0.2301(3) 0.4958(2) 0.0381(6) Uani 1 1 d . . .
H20A H 0.0045 0.3398 0.5146 0.046 Uiso 1 1 calc R . .
H20B H -0.0280 0.1904 0.4892 0.046 Uiso 1 1 calc R . .
C11 C 0.05870(8) 0.5653(3) 0.39430(18) 0.0296(5) Uani 1 1 d . . .
H11A H 0.0521 0.5931 0.4726 0.044 Uiso 1 1 calc R . .
H11B H 0.0274 0.5314 0.3587 0.044 Uiso 1 1 calc R . .
H11C H 0.0719 0.6540 0.3539 0.044 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O3 0.0315(8) 0.0366(9) 0.0369(9) 0.0007(7) 0.0086(7) -0.0028(7)
S1 0.02122(19) 0.0227(2) 0.0251(2) 0.0010(3) -0.0020(3) 0.00117(16)
S2 0.02284(19) 0.0218(2) 0.0217(2) 0.0037(2) -0.0001(3) 0.00057(16)
O4 0.0314(8) 0.0379(9) 0.0264(8) 0.0081(7) -0.0072(6) -0.0059(7)
F5 0.0316(7) 0.0332(8) 0.0923(13) -0.0091(8) 0.0072(7) 0.0070(6)
O2 0.0303(8) 0.0329(8) 0.0308(8) -0.0039(7) 0.0068(7) -0.0007(7)
F3 0.0289(6) 0.0308(7) 0.0439(8) 0.0089(6) -0.0033(6) 0.0070(5)
F4 0.0767(11) 0.0335(8) 0.0549(10) 0.0203(7) -0.0230(9) -0.0026(8)
C24 0.0272(9) 0.0243(9) 0.0438(11) 0.0022(13) -0.0049(13) 0.0001(7)
F2 0.0358(7) 0.0327(7) 0.0579(9) 0.0105(6) 0.0072(7) -0.0083(6)
O1 0.0303(9) 0.0391(9) 0.0427(10) 0.0029(7) -0.0130(7) 0.0014(7)
C23 0.0274(9) 0.0236(9) 0.0290(11) 0.0001(10) 0.0039(10) -0.0019(7)
F6 0.0383(7) 0.0260(7) 0.0697(11) -0.0059(6) -0.0122(7) -0.0056(6)
F1 0.0513(9) 0.0311(7) 0.0419(8) -0.0097(6) 0.0036(7) 0.0008(6)
N1 0.0316(10) 0.0245(9) 0.0203(9) 0.0023(7) 0.0000(7) -0.0036(7)
C16 0.0228(11) 0.0481(15) 0.0291(12) -0.0028(10) 0.0046(9) -0.0011(10)
C22 0.0314(12) 0.0346(12) 0.0325(11) 0.0012(9) 0.0100(9) -0.0040(9)
Fe1 0.01801(11) 0.01617(11) 0.01595(11) 0.00168(13) 0.00017(13) 0.00116(8)
C1 0.0210(10) 0.0249(11) 0.0177(10) 0.0047(8) -0.0002(8) -0.0031(8)
C6 0.0249(11) 0.0286(11) 0.0149(10) 0.0009(8) -0.0029(8) 0.0013(9)
C5 0.0306(12) 0.0187(10) 0.0168(10) 0.0039(8) -0.0007(8) -0.0021(8)
C2 0.0180(10) 0.0242(11) 0.0166(10) 0.0019(8) 0.0030(8) 0.0014(8)
C4 0.0175(10) 0.0255(10) 0.0176(10) 0.0018(8) -0.0015(8) 0.0051(8)
C7 0.0305(12) 0.0264(11) 0.0160(11) 0.0052(9) 0.0021(9) 0.0104(10)
C3 0.0236(10) 0.0236(10) 0.0132(9) 0.0002(8) 0.0014(8) -0.0034(8)
C8 0.0312(11) 0.0225(10) 0.0162(10) 0.0031(8) 0.0054(8) 0.0003(9)
C10 0.0241(10) 0.0218(10) 0.0149(9) -0.0010(8) -0.0002(8) 0.0049(9)
C9 0.0231(10) 0.0284(11) 0.0153(10) 0.0004(8) 0.0028(8) 0.0012(8)
C13 0.0238(11) 0.0496(15) 0.0274(11) 0.0025(11) -0.0024(9) 0.0114(11)
C17 0.0404(13) 0.0268(11) 0.0279(11) -0.0030(9) -0.0015(10) 0.0089(10)
C14 0.0563(15) 0.0216(11) 0.0263(12) 0.0046(9) -0.0037(11) 0.0032(10)
C12 0.0338(12) 0.0270(11) 0.0266(11) -0.0031(9) 0.0042(9) -0.0087(9)
C19 0.0283(11) 0.0497(14) 0.0218(11) 0.0087(10) -0.0049(9) -0.0162(10)
C21 0.0293(11) 0.0419(13) 0.0303(12) -0.0004(10) 0.0041(9) -0.0058(10)
C18 0.0286(12) 0.0432(14) 0.0284(12) -0.0045(10) -0.0047(9) -0.0055(10)
C15 0.0568(15) 0.0226(11) 0.0324(12) 0.0052(9) 0.0115(12) -0.0066(10)
C20 0.0255(11) 0.0487(15) 0.0401(14) 0.0068(11) 0.0044(10) -0.0045(10)
C11 0.0290(11) 0.0329(12) 0.0271(11) 0.0015(9) 0.0049(9) 0.0111(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O3 S2 1.4281(16) . ?
S1 O2 1.4276(17) . ?
S1 O1 1.4319(16) . ?
S1 N1 1.5760(18) . ?
S1 C23 1.8294(19) . ?
S2 O4 1.4186(16) . ?
S2 N1 1.5786(18) . ?
S2 C24 1.8366(19) . ?
F5 C24 1.320(3) . ?
F3 C23 1.318(2) . ?
F4 C24 1.322(4) . ?
C24 F6 1.328(3) . ?
F2 C23 1.334(2) . ?
C23 F1 1.337(3) . ?
C16 C9 1.504(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C22 C21 1.510(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Fe1 C7 2.073(2) . ?
Fe1 C2 2.085(2) . ?
Fe1 C8 2.086(2) . ?
Fe1 C1 2.096(2) . ?
Fe1 C3 2.104(2) . ?
Fe1 C4 2.104(2) . ?
Fe1 C5 2.104(2) . ?
Fe1 C6 2.108(2) . ?
Fe1 C10 2.112(2) . ?
Fe1 C9 2.114(2) . ?
C1 C5 1.419(3) . ?
C1 C2 1.428(3) . ?
C1 C19 1.512(3) . ?
C6 C7 1.413(3) . ?
C6 C10 1.435(3) . ?
C6 C18 1.499(3) . ?
C5 C4 1.427(3) . ?
C5 C14 1.497(3) . ?
C2 C3 1.434(3) . ?
C2 C11 1.495(3) . ?
C4 C3 1.432(3) . ?
C4 C13 1.500(3) . ?
C7 C8 1.416(3) . ?
C7 H7 0.9500 . ?
C3 C12 1.490(3) . ?
C8 C9 1.421(3) . ?
C8 C15 1.501(3) . ?
C10 C9 1.423(3) . ?
C10 C17 1.504(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 C20 1.562(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C20 1.506(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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 S1 O1 118.69(10) . . ?
O2 S1 N1 117.13(9) . . ?
O1 S1 N1 108.65(10) . . ?
O2 S1 C23 104.05(10) . . ?
O1 S1 C23 103.83(10) . . ?
N1 S1 C23 102.01(9) . . ?
O4 S2 O3 118.18(10) . . ?
O4 S2 N1 117.35(9) . . ?
O3 S2 N1 108.64(10) . . ?
O4 S2 C24 104.72(12) . . ?
O3 S2 C24 103.71(10) . . ?
N1 S2 C24 101.82(10) . . ?
F5 C24 F4 108.34(18) . . ?
F5 C24 F6 108.2(2) . . ?
F4 C24 F6 108.05(19) . . ?
F5 C24 S2 111.27(15) . . ?
F4 C24 S2 111.02(19) . . ?
F6 C24 S2 109.81(14) . . ?
F3 C23 F2 108.66(19) . . ?
F3 C23 F1 108.55(16) . . ?
F2 C23 F1 107.02(17) . . ?
F3 C23 S1 111.90(13) . . ?
F2 C23 S1 109.71(14) . . ?
F1 C23 S1 110.85(16) . . ?
S1 N1 S2 124.38(12) . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 Fe1 C2 108.90(6) . . ?
C7 Fe1 C8 39.81(9) . . ?
C2 Fe1 C8 120.04(9) . . ?
C7 Fe1 C1 120.89(8) . . ?
C2 Fe1 C1 39.92(9) . . ?
C8 Fe1 C1 154.10(8) . . ?
C7 Fe1 C3 127.26(9) . . ?
C2 Fe1 C3 40.03(8) . . ?
C8 Fe1 C3 108.80(8) . . ?
C1 Fe1 C3 66.89(8) . . ?
C7 Fe1 C4 164.14(9) . . ?
C2 Fe1 C4 66.98(8) . . ?
C8 Fe1 C4 127.58(9) . . ?
C1 Fe1 C4 66.61(8) . . ?
C3 Fe1 C4 39.80(8) . . ?
C7 Fe1 C5 154.61(9) . . ?
C2 Fe1 C5 66.78(8) . . ?
C8 Fe1 C5 164.64(8) . . ?
C1 Fe1 C5 39.50(8) . . ?
C3 Fe1 C5 66.70(8) . . ?
C4 Fe1 C5 39.64(8) . . ?
C7 Fe1 C6 39.48(9) . . ?
C2 Fe1 C6 127.38(8) . . ?
C8 Fe1 C6 66.71(9) . . ?
C1 Fe1 C6 109.90(8) . . ?
C3 Fe1 C6 163.92(9) . . ?
C4 Fe1 C6 155.13(8) . . ?
C5 Fe1 C6 121.70(9) . . ?
C7 Fe1 C10 66.30(8) . . ?
C2 Fe1 C10 164.72(8) . . ?
C8 Fe1 C10 66.41(8) . . ?
C1 Fe1 C10 128.63(9) . . ?
C3 Fe1 C10 154.48(8) . . ?
C4 Fe1 C10 121.64(8) . . ?
C5 Fe1 C10 110.84(8) . . ?
C6 Fe1 C10 39.74(9) . . ?
C7 Fe1 C9 66.34(8) . . ?
C2 Fe1 C9 153.91(9) . . ?
C8 Fe1 C9 39.54(8) . . ?
C1 Fe1 C9 165.08(9) . . ?
C3 Fe1 C9 120.73(8) . . ?
C4 Fe1 C9 110.11(7) . . ?
C5 Fe1 C9 128.74(8) . . ?
C6 Fe1 C9 66.48(8) . . ?
C10 Fe1 C9 39.37(8) . . ?
C5 C1 C2 108.16(17) . . ?
C5 C1 C19 127.4(2) . . ?
C2 C1 C19 124.3(2) . . ?
C5 C1 Fe1 70.55(12) . . ?
C2 C1 Fe1 69.60(11) . . ?
C19 C1 Fe1 127.95(15) . . ?
C7 C6 C10 106.99(19) . . ?
C7 C6 C18 126.2(2) . . ?
C10 C6 C18 126.7(2) . . ?
C7 C6 Fe1 68.91(12) . . ?
C10 C6 Fe1 70.25(11) . . ?
C18 C6 Fe1 128.70(16) . . ?
C1 C5 C4 108.27(19) . . ?
C1 C5 C14 126.50(19) . . ?
C4 C5 C14 125.20(19) . . ?
C1 C5 Fe1 69.95(12) . . ?
C4 C5 Fe1 70.17(12) . . ?
C14 C5 Fe1 127.16(15) . . ?
C1 C2 C3 108.02(18) . . ?
C1 C2 C11 126.56(19) . . ?
C3 C2 C11 125.35(19) . . ?
C1 C2 Fe1 70.47(12) . . ?
C3 C2 Fe1 70.70(11) . . ?
C11 C2 Fe1 126.73(15) . . ?
C5 C4 C3 108.02(18) . . ?
C5 C4 C13 127.1(2) . . ?
C3 C4 C13 124.8(2) . . ?
C5 C4 Fe1 70.19(12) . . ?
C3 C4 Fe1 70.09(12) . . ?
C13 C4 Fe1 127.44(15) . . ?
C6 C7 C8 109.25(19) . . ?
C6 C7 Fe1 71.62(12) . . ?
C8 C7 Fe1 70.60(12) . . ?
C6 C7 H7 125.4 . . ?
C8 C7 H7 125.4 . . ?
Fe1 C7 H7 124.0 . . ?
C4 C3 C2 107.52(18) . . ?
C4 C3 C12 126.5(2) . . ?
C2 C3 C12 125.9(2) . . ?
C4 C3 Fe1 70.11(12) . . ?
C2 C3 Fe1 69.27(12) . . ?
C12 C3 Fe1 128.44(15) . . ?
C7 C8 C9 107.73(19) . . ?
C7 C8 C15 125.2(2) . . ?
C9 C8 C15 126.8(2) . . ?
C7 C8 Fe1 69.59(12) . . ?
C9 C8 Fe1 71.28(12) . . ?
C15 C8 Fe1 128.72(16) . . ?
C9 C10 C6 108.16(19) . . ?
C9 C10 C17 126.7(2) . . ?
C6 C10 C17 125.1(2) . . ?
C9 C10 Fe1 70.40(12) . . ?
C6 C10 Fe1 70.01(12) . . ?
C17 C10 Fe1 127.41(15) . . ?
C8 C9 C10 107.86(19) . . ?
C8 C9 C16 126.2(2) . . ?
C10 C9 C16 126.0(2) . . ?
C8 C9 Fe1 69.18(12) . . ?
C10 C9 Fe1 70.23(12) . . ?
C16 C9 Fe1 127.57(16) . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C19 C20 111.01(19) . . ?
C1 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C1 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C21 C22 111.3(2) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C20 C19 113.52(19) . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.926
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.059