#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:35:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178817 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/71/4107160.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_4107160
loop_
_publ_author_name
'Douglas B. Grotjahn'
'Derek B. Brown'
'Jessica K. Martin'
'David C. Marelius'
'Marie-Caline Abadjian'
'Hai N. Tran'
'Gregory Kalyuzhny'
'Kenneth S. Vecchio'
'Zephen G. Specht'
'Sara A. Cortes-Llamas'
'Valentin Miranda-Soto'
'Christoffel van Niekerk'
'Curtis E. Moore'
'Arnold L. Rheingold'
_publ_section_title
;
 Evolution of Iridium-Based Molecular Catalysts during Water Oxidation
 with Ceric Ammonium Nitrate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19024
_journal_page_last               19027
_journal_paper_doi               10.1021/ja203095k
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C24 H30 F6 Ir N5 O6 S2'
_chemical_formula_weight         854.85
_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                90.0830(10)
_cell_angle_beta                 106.9700(10)
_cell_angle_gamma                111.3280(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7906(5)
_cell_length_b                   12.3495(7)
_cell_length_c                   14.1529(8)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.20
_cell_volume                     1513.45(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22626
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    4.633
_exptl_absorpt_correction_T_max  0.5632
_exptl_absorpt_correction_T_min  0.3905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0333
_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)+(0.0176P)²+5.7545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                6178
_reflns_number_total             6765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203095k_si_003.cif
_cod_data_source_block           Grot345
_cod_database_code               4107160
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
Ir1 Ir 0.21862(2) 0.147347(15) 0.321427(12) 0.02426(6) Uani 0.9932(4) 1 d P A 1
Ir2 Ir 0.343(3) 0.557(2) 0.0354(17) 0.02426(6) Uani 0.0068(4) 1 d P . 2
N1 N 0.5274(5) 0.3647(4) 0.3566(3) 0.0359(9) Uani 1 1 d . A 1
N2 N 0.5883(5) 0.4626(4) 0.3155(3) 0.0373(9) Uani 1 1 d . A 1
N3 N 0.4753(5) 0.4563(3) 0.2353(3) 0.0309(8) Uani 1 1 d . A 1
N4 N 0.1269(5) 0.3184(3) 0.0619(3) 0.0284(8) Uani 1 1 d . A 1
N1S N 0.3177(4) 0.0542(3) 0.2656(3) 0.0275(8) Uani 1 1 d . A 1
C1 C 0.3800(5) 0.2979(4) 0.3064(3) 0.0295(10) Uani 1 1 d . A 1
C2 C 0.3453(5) 0.3576(4) 0.2246(3) 0.0277(9) Uani 1 1 d . A 1
C3 C 0.1969(5) 0.2903(4) 0.1506(3) 0.0272(9) Uani 1 1 d . A 1
C4 C 0.1280(5) 0.1796(4) 0.1794(3) 0.0263(9) Uani 1 1 d . A 1
C5 C -0.0012(5) 0.0960(4) 0.1079(3) 0.0311(10) Uani 1 1 d . A 1
H5 H -0.0471 0.0193 0.1242 0.037 Uiso 1 1 calc R A 1
C6 C -0.0617(6) 0.1238(4) 0.0150(3) 0.0349(11) Uani 1 1 d . A 1
H6 H -0.1454 0.0662 -0.0341 0.042 Uiso 1 1 calc R A 1
C7 C 0.0018(6) 0.2368(4) -0.0049(4) 0.0341(10) Uani 1 1 d . A 1
H7 H -0.0432 0.2583 -0.0673 0.041 Uiso 1 1 calc R A 1
C8 C 0.6309(6) 0.3419(5) 0.4449(4) 0.0490(14) Uani 1 1 d . A 1
H8A H 0.6424 0.3911 0.5034 0.073 Uiso 1 1 calc R A 1
H8B H 0.7322 0.3602 0.4360 0.073 Uiso 1 1 calc R A 1
H8C H 0.5876 0.2592 0.4545 0.073 Uiso 1 1 calc R A 1
C9 C 0.5131(6) 0.5550(4) 0.1775(4) 0.0367(11) Uani 1 1 d . A 1
H9A H 0.4452 0.5974 0.1760 0.055 Uiso 1 1 calc R A 1
H9B H 0.4985 0.5258 0.1094 0.055 Uiso 1 1 calc R A 1
H9C H 0.6209 0.6079 0.2085 0.055 Uiso 1 1 calc R A 1
C10 C 0.1789(6) 0.4368(4) 0.0314(4) 0.0351(11) Uani 1 1 d . A 1
H10A H 0.2092 0.4952 0.0883 0.053 Uiso 1 1 calc R A 1
H10B H 0.0946 0.4447 -0.0223 0.053 Uiso 1 1 calc R A 1
H10C H 0.2676 0.4493 0.0078 0.053 Uiso 1 1 calc R A 1
C11 C -0.0006(6) 0.0900(7) 0.3556(4) 0.0548(18) Uani 1 1 d . . .
C12 C 0.1156(8) 0.2000(5) 0.4189(5) 0.0512(16) Uani 1 1 d . A .
C13 C 0.2335(6) 0.1631(6) 0.4825(4) 0.0481(15) Uani 1 1 d . . .
C14 C 0.1959(8) 0.0482(6) 0.4523(4) 0.0567(17) Uani 1 1 d . A .
C15 C 0.0570(8) 0.0039(5) 0.3759(5) 0.0531(16) Uani 1 1 d . A .
C16 C 0.1001(15) 0.3139(7) 0.4284(9) 0.142(5) Uani 1 1 d . . .
H16A H 0.2030 0.3765 0.4525 0.212 Uiso 1 1 calc R A .
H16B H 0.0441 0.3127 0.4758 0.212 Uiso 1 1 calc R . .
H16C H 0.0431 0.3280 0.3634 0.212 Uiso 1 1 calc R . .
C17 C 0.3672(8) 0.2369(11) 0.5695(5) 0.143(6) Uani 1 1 d . A .
H17A H 0.4545 0.2130 0.5769 0.215 Uiso 1 1 calc R . .
H17B H 0.3371 0.2265 0.6301 0.215 Uiso 1 1 calc R . .
H17C H 0.3974 0.3194 0.5582 0.215 Uiso 1 1 calc R . .
C18 C 0.2890(15) -0.0257(11) 0.4946(7) 0.148(6) Uani 1 1 d . . .
H18A H 0.3093 -0.0607 0.4407 0.223 Uiso 1 1 calc R A .
H18B H 0.2305 -0.0878 0.5270 0.223 Uiso 1 1 calc R . .
H18C H 0.3872 0.0239 0.5435 0.223 Uiso 1 1 calc R . .
C19 C -0.0230(13) -0.1226(7) 0.3281(8) 0.133(5) Uani 1 1 d . . .
H19A H -0.1192 -0.1321 0.2758 0.200 Uiso 1 1 calc R A .
H19B H -0.0465 -0.1741 0.3787 0.200 Uiso 1 1 calc R . .
H19C H 0.0450 -0.1433 0.2991 0.200 Uiso 1 1 calc R . .
C20 C -0.1511(8) 0.0811(11) 0.2836(5) 0.126(5) Uani 1 1 d . A .
H20A H -0.1448 0.1592 0.2662 0.188 Uiso 1 1 calc R . .
H20B H -0.2332 0.0484 0.3140 0.188 Uiso 1 1 calc R . .
H20C H -0.1741 0.0299 0.2234 0.188 Uiso 1 1 calc R . .
C1S C 0.3657(5) -0.0024(4) 0.2329(3) 0.0289(9) Uani 1 1 d . . .
C2S C 0.4262(6) -0.0746(4) 0.1896(4) 0.0374(11) Uani 1 1 d . A .
H2SA H 0.3460 -0.1531 0.1660 0.056 Uiso 1 1 calc R . .
H2SB H 0.5157 -0.0801 0.2400 0.056 Uiso 1 1 calc R . .
H2SC H 0.4575 -0.0391 0.1335 0.056 Uiso 1 1 calc R . .
S1T S 0.19846(14) 0.63394(10) 0.27821(8) 0.0298(2) Uani 1 1 d . . .
F1T F -0.0668(4) 0.4575(3) 0.2303(3) 0.0748(12) Uani 1 1 d . . .
F2T F 0.0006(4) 0.5495(4) 0.3761(3) 0.0652(10) Uani 1 1 d . . .
F3T F -0.0826(4) 0.6246(4) 0.2441(3) 0.0781(12) Uani 1 1 d . . .
O1T O 0.2684(4) 0.5518(3) 0.3146(2) 0.0372(8) Uani 1 1 d . . .
O2T O 0.2579(4) 0.7423(3) 0.3411(3) 0.0438(9) Uani 1 1 d . . .
O3T O 0.1749(5) 0.6460(3) 0.1740(3) 0.0440(9) Uani 1 1 d . . .
C1T C 0.0029(7) 0.5628(5) 0.2828(5) 0.0492(14) Uani 1 1 d . . .
S2T S 0.41309(15) 0.21977(10) -0.00540(9) 0.0327(3) Uani 1 1 d . . .
F4T F 0.6203(4) 0.1257(3) 0.0567(2) 0.0467(7) Uani 1 1 d . . .
F5T F 0.6346(4) 0.2575(3) 0.1628(2) 0.0606(9) Uani 1 1 d . . .
F6T F 0.7142(4) 0.3071(3) 0.0359(3) 0.0589(9) Uani 1 1 d . . .
O4T O 0.3155(4) 0.1327(3) 0.0386(3) 0.0472(9) Uani 1 1 d . . .
O5T O 0.4235(5) 0.3372(3) 0.0155(3) 0.0472(10) Uani 1 1 d . . .
O6T O 0.3999(5) 0.1880(3) -0.1062(3) 0.0467(9) Uani 1 1 d . . .
C2T C 0.6042(6) 0.2279(5) 0.0655(4) 0.0400(12) 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'
Ir Ir -1.4442 7.9887 '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'
S S 0.1246 0.1234 '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
C1 Ir1 N1S 90.08(16) . .
C1 Ir1 C4 75.76(18) . .
N1S Ir1 C4 88.36(15) . .
C1 Ir1 C12 104.3(2) . .
N1S Ir1 C12 158.93(18) . .
C4 Ir1 C12 109.8(2) . .
C1 Ir1 C11 138.3(2) . .
N1S Ir1 C11 130.8(2) . .
C4 Ir1 C11 95.16(18) . .
C12 Ir1 C11 40.0(2) . .
C1 Ir1 C15 165.7(2) . .
N1S Ir1 C15 99.3(2) . .
C4 Ir1 C15 115.1(2) . .
C12 Ir1 C15 63.9(2) . .
C11 Ir1 C15 36.1(2) . .
C1 Ir1 C14 132.3(2) . .
N1S Ir1 C14 96.36(18) . .
C4 Ir1 C14 151.3(2) . .
C12 Ir1 C14 62.6(2) . .
C11 Ir1 C14 60.6(2) . .
C15 Ir1 C14 36.2(2) . .
C1 Ir1 C13 104.8(2) . .
N1S Ir1 C13 123.14(19) . .
C4 Ir1 C13 148.3(2) . .
C12 Ir1 C13 38.7(2) . .
C11 Ir1 C13 62.89(18) . .
C15 Ir1 C13 61.0(2) . .
C14 Ir1 C13 35.4(2) . .
F6T Ir2 O5T 78.4(8) 2_665 2_665
C1 N1 N2 114.4(4) . .
C1 N1 C8 128.6(4) . .
N2 N1 C8 116.9(4) . .
N3 N2 N1 103.7(4) . .
N2 N3 C2 112.0(4) . .
N2 N3 C9 114.1(4) . .
C2 N3 C9 133.9(4) . .
C7 N4 C3 120.9(4) . .
C7 N4 C10 115.6(4) . .
C3 N4 C10 123.5(4) . .
C1S N1S Ir1 176.4(4) . .
N1 C1 C2 103.3(4) . .
N1 C1 Ir1 136.8(4) . .
C2 C1 Ir1 119.9(3) . .
N3 C2 C1 106.6(4) . .
N3 C2 C3 140.0(4) . .
C1 C2 C3 112.6(4) . .
N4 C3 C4 119.8(4) . .
N4 C3 C2 129.4(4) . .
C4 C3 C2 110.8(4) . .
C3 C4 C5 117.6(4) . .
C3 C4 Ir1 119.1(3) . .
C5 C4 Ir1 123.3(3) . .
C6 C5 C4 121.0(4) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C7 C6 C5 118.4(5) . .
C7 C6 H6 120.8 . .
C5 C6 H6 120.8 . .
N4 C7 C6 121.8(4) . .
N4 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C15 C11 C12 107.9(5) . .
C15 C11 C20 128.2(8) . .
C12 C11 C20 123.9(8) . .
C15 C11 Ir1 72.6(3) . .
C12 C11 Ir1 68.2(3) . .
C20 C11 Ir1 124.3(4) . .
C13 C12 C16 127.6(8) . .
C13 C12 C11 103.8(5) . .
C16 C12 C11 127.7(8) . .
C13 C12 Ir1 74.1(3) . .
C16 C12 Ir1 126.8(4) . .
C11 C12 Ir1 71.8(3) . .
C14 C13 C12 108.0(5) . .
C14 C13 C17 126.1(8) . .
C12 C13 C17 125.8(8) . .
C14 C13 Ir1 72.3(3) . .
C12 C13 Ir1 67.2(3) . .
C17 C13 Ir1 128.8(4) . .
C13 C14 C15 110.9(6) . .
C13 C14 C18 126.4(8) . .
C15 C14 C18 122.6(8) . .
C13 C14 Ir1 72.4(3) . .
C15 C14 Ir1 70.9(3) . .
C18 C14 Ir1 124.0(4) . .
C11 C15 C14 109.1(6) . .
C11 C15 C19 125.9(8) . .
C14 C15 C19 124.9(8) . .
C11 C15 Ir1 71.3(3) . .
C14 C15 Ir1 73.0(3) . .
C19 C15 Ir1 125.3(4) . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C15 C19 H19A 109.5 . .
C15 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C15 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C11 C20 H20A 109.5 . .
C11 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C11 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1S C1S C2S 179.1(5) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
O2T S1T O1T 115.5(2) . .
O2T S1T O3T 114.4(2) . .
O1T S1T O3T 114.6(2) . .
O2T S1T C1T 104.0(3) . .
O1T S1T C1T 103.3(2) . .
O3T S1T C1T 102.7(3) . .
F1T C1T F3T 106.8(5) . .
F1T C1T F2T 107.8(5) . .
F3T C1T F2T 108.1(5) . .
F1T C1T S1T 111.2(4) . .
F3T C1T S1T 111.1(4) . .
F2T C1T S1T 111.6(4) . .
O4T S2T O6T 116.1(2) . .
O4T S2T O5T 114.7(2) . .
O6T S2T O5T 114.8(2) . .
O4T S2T C2T 102.5(2) . .
O6T S2T C2T 103.9(2) . .
O5T S2T C2T 102.2(2) . .
C2T F6T Ir2 116.3(7) . 2_665
S2T O5T Ir2 97.6(6) . 2_665
F4T C2T F6T 106.8(4) . .
F4T C2T F5T 106.9(4) . .
F6T C2T F5T 107.7(4) . .
F4T C2T S2T 112.3(4) . .
F6T C2T S2T 111.7(4) . .
F5T C2T S2T 111.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 2.015(4) .
Ir1 N1S 2.036(4) .
Ir1 C4 2.050(4) .
Ir1 C12 2.151(5) .
Ir1 C11 2.200(5) .
Ir1 C15 2.216(5) .
Ir1 C14 2.243(5) .
Ir1 C13 2.245(5) .
Ir2 F6T 2.12(2) 2_665
Ir2 O5T 2.50(2) 2_665
N1 C1 1.343(6) .
N1 N2 1.355(5) .
N1 C8 1.462(7) .
N2 N3 1.313(6) .
N3 C2 1.374(6) .
N3 C9 1.463(6) .
N4 C7 1.354(6) .
N4 C3 1.356(5) .
N4 C10 1.474(5) .
N1S C1S 1.136(6) .
C1 C2 1.397(6) .
C2 C3 1.459(7) .
C3 C4 1.408(6) .
C4 C5 1.411(6) .
C5 C6 1.376(6) .
C5 H5 0.9500 .
C6 C7 1.373(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C15 1.368(9) .
C11 C12 1.489(9) .
C11 C20 1.493(8) .
C12 C13 1.459(8) .
C12 C16 1.479(8) .
C13 C14 1.363(9) .
C13 C17 1.499(8) .
C14 C15 1.385(9) .
C14 C18 1.519(10) .
C15 C19 1.520(10) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C1S C2S 1.454(6) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
S1T O2T 1.431(4) .
S1T O1T 1.437(3) .
S1T O3T 1.441(3) .
S1T C1T 1.814(6) .
F1T C1T 1.328(7) .
F2T C1T 1.337(7) .
F3T C1T 1.335(6) .
S2T O4T 1.435(3) .
S2T O6T 1.435(4) .
S2T O5T 1.441(3) .
S2T C2T 1.813(6) .
F4T C2T 1.337(6) .
F5T C2T 1.341(6) .
F6T C2T 1.338(5) .
F6T Ir2 2.12(2) 2_665
O5T Ir2 2.50(2) 2_665
