#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/45/4074562.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_4074562
loop_
_publ_author_name
'Ishiwata, Koji'
'Kuwata, Shigeki'
'Ikariya, Takao'
_publ_section_title
;
 A Sulfonylimido-Bridged Coordinatively Unsaturated Diiridium
 Complex:  Intramolecular C−H Bond Activation Promoted by a
 Weak Acid
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5847
_journal_paper_doi               10.1021/om060777m
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C34 H44 Ir2 N2 O4 S2 '
_chemical_formula_sum            'C34 H44 Ir2 N2 O4 S2'
_chemical_formula_weight         993.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.210(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.195(9)
_cell_length_b                   14.417(8)
_cell_length_c                   17.929(11)
_cell_measurement_reflns_used    13507
_cell_measurement_temperature    193
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.5
_cell_volume                     3372(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9912
_diffrn_measured_fraction_theta_max 0.8954
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30520
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.36
_exptl_absorpt_coefficient_mu    8.070
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.34
_refine_diff_density_min         -1.67
_refine_ls_extinction_coef       18.5(77)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7690
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                5826
_reflns_number_total             9954
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om060777msi20060825_061937.cif
_cod_data_source_block           '__compound1'
_cod_original_cell_volume        3372.4(35)
_cod_original_formula_sum        'C34 H44 Ir2 N2 O4 S2 '
_cod_database_code               4074562
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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
Ir(1) Ir 0.22862(2) 0.21943(2) 0.43452(2) 0.01798(8) Uani 1.00 1 d .
Ir(2) Ir 0.18846(2) 0.39446(2) 0.35620(2) 0.01872(8) Uani 1.00 1 d .
S(1) S 0.3627(2) 0.27510(13) 0.32812(12) 0.0218(5) Uani 1.00 1 d .
S(2) S -0.0149(2) 0.2842(1) 0.3526(1) 0.0279(5) Uani 1.00 1 d .
O(1) O 0.4566(4) 0.2982(4) 0.3967(4) 0.029(2) Uani 1.00 1 d .
O(2) O 0.3469(4) 0.3274(4) 0.2555(4) 0.028(2) Uani 1.00 1 d .
O(3) O -0.0505(5) 0.3695(4) 0.3769(4) 0.040(2) Uani 1.00 1 d .
O(4) O -0.0370(5) 0.2007(4) 0.3872(5) 0.042(2) Uani 1.00 1 d .
N(1) N 0.2596(5) 0.2771(4) 0.3449(4) 0.022(2) Uani 1.00 1 d .
N(2) N 0.1016(5) 0.2866(4) 0.3626(4) 0.023(2) Uani 1.00 1 d .
C(1) C 0.3713(6) 0.1568(6) 0.3037(5) 0.025(2) Uani 1.00 1 d .
C(2) C 0.2832(7) 0.1060(6) 0.2590(5) 0.030(2) Uani 1.00 1 d .
C(3) C 0.2926(7) 0.0156(6) 0.2329(6) 0.033(2) Uani 1.00 1 d .
C(4) C 0.3862(7) -0.0251(6) 0.2523(6) 0.033(2) Uani 1.00 1 d .
C(5) C 0.4740(7) 0.0254(6) 0.2978(6) 0.035(3) Uani 1.00 1 d .
C(6) C 0.4667(6) 0.1157(6) 0.3233(5) 0.029(2) Uani 1.00 1 d .
C(7) C 0.3944(10) -0.1209(6) 0.2227(7) 0.050(3) Uani 1.00 1 d .
C(8) C -0.0845(7) 0.2765(6) 0.2437(6) 0.032(2) Uani 1.00 1 d .
C(9) C -0.1875(7) 0.2637(7) 0.2136(7) 0.041(3) Uani 1.00 1 d .
C(10) C -0.2470(7) 0.2583(7) 0.1306(7) 0.047(3) Uani 1.00 1 d .
C(11) C -0.1998(7) 0.2682(6) 0.0742(6) 0.039(3) Uani 1.00 1 d .
C(12) C -0.0955(8) 0.2833(7) 0.1050(7) 0.047(3) Uani 1.00 1 d .
C(13) C -0.0375(7) 0.2863(8) 0.1891(7) 0.048(3) Uani 1.00 1 d .
C(14) C -0.2618(9) 0.2652(8) -0.0144(8) 0.063(4) Uani 1.00 1 d .
C(15) C 0.3255(6) 0.2199(6) 0.5619(4) 0.023(2) Uani 1.00 1 d .
C(16) C 0.3662(6) 0.1541(6) 0.5245(5) 0.026(2) Uani 1.00 1 d .
C(17) C 0.2891(7) 0.0865(5) 0.4852(5) 0.030(2) Uani 1.00 1 d .
C(18) C 0.2006(6) 0.1057(6) 0.5037(5) 0.026(2) Uani 1.00 1 d .
C(19) C 0.2220(6) 0.1900(6) 0.5504(5) 0.027(2) Uani 1.00 1 d .
C(20) C 0.3813(8) 0.3034(7) 0.6104(6) 0.038(3) Uani 1.00 1 d .
C(21) C 0.4762(7) 0.1526(7) 0.5308(6) 0.040(3) Uani 1.00 1 d .
C(22) C 0.2999(9) 0.0025(7) 0.4397(7) 0.049(3) Uani 1.00 1 d .
C(23) C 0.1080(7) 0.0460(7) 0.4819(6) 0.041(3) Uani 1.00 1 d .
C(24) C 0.1524(7) 0.2378(7) 0.5834(6) 0.040(3) Uani 1.00 1 d .
C(25) C 0.2617(7) 0.5178(6) 0.4214(6) 0.032(2) Uani 1.00 1 d .
C(26) C 0.1517(7) 0.5242(5) 0.4006(6) 0.028(2) Uani 1.00 1 d .
C(27) C 0.0991(6) 0.5206(5) 0.3156(5) 0.026(2) Uani 1.00 1 d .
C(28) C 0.1779(6) 0.5135(5) 0.2828(5) 0.026(2) Uani 1.00 1 d .
C(29) C 0.2776(6) 0.5174(5) 0.3483(6) 0.029(2) Uani 1.00 1 d .
C(30) C 0.3480(9) 0.5221(7) 0.5049(6) 0.053(3) Uani 1.00 1 d .
C(31) C 0.1047(10) 0.5343(7) 0.4625(8) 0.055(4) Uani 1.00 1 d .
C(32) C -0.0145(7) 0.5309(6) 0.2646(7) 0.044(3) Uani 1.00 1 d .
C(33) C 0.1577(9) 0.5069(7) 0.1922(6) 0.042(3) Uani 1.00 1 d .
C(34) C 0.3809(7) 0.5215(7) 0.3415(7) 0.043(3) Uani 1.00 1 d .
H(1) H 0.2173 0.1323 0.2461 0.034 Uiso 1.00 1 c R
H(2) H 0.2324 -0.0178 0.2011 0.040 Uiso 1.00 1 c R
H(3) H 0.5396 -0.0019 0.3115 0.044 Uiso 1.00 1 c R
H(4) H 0.5273 0.1492 0.3541 0.033 Uiso 1.00 1 c R
H(5) H 0.3925 -0.1653 0.2612 0.064 Uiso 1.00 1 c R
H(6) H 0.4573 -0.1263 0.2160 0.064 Uiso 1.00 1 c R
H(7) H 0.3389 -0.1316 0.1722 0.064 Uiso 1.00 1 c R
H(8) H -0.2204 0.2582 0.2504 0.048 Uiso 1.00 1 c R
H(9) H -0.3188 0.2481 0.1118 0.053 Uiso 1.00 1 c R
H(10) H -0.0623 0.2920 0.0687 0.054 Uiso 1.00 1 c R
H(11) H 0.0345 0.2952 0.2090 0.056 Uiso 1.00 1 c R
H(12) H -0.2666 0.2031 -0.0333 0.067 Uiso 1.00 1 c R
H(13) H -0.2295 0.3025 -0.0411 0.067 Uiso 1.00 1 c R
H(14) H -0.3285 0.2885 -0.0255 0.067 Uiso 1.00 1 c R
H(15) H 0.4473 0.3075 0.6089 0.045 Uiso 1.00 1 c R
H(16) H 0.3882 0.2970 0.6651 0.045 Uiso 1.00 1 c R
H(17) H 0.3434 0.3580 0.5877 0.045 Uiso 1.00 1 c R
H(18) H 0.4857 0.1006 0.5020 0.048 Uiso 1.00 1 c R
H(19) H 0.5218 0.1485 0.5862 0.048 Uiso 1.00 1 c R
H(20) H 0.4896 0.2080 0.5080 0.048 Uiso 1.00 1 c R
H(21) H 0.2392 -0.0337 0.4241 0.060 Uiso 1.00 1 c R
H(22) H 0.3568 -0.0334 0.4737 0.060 Uiso 1.00 1 c R
H(23) H 0.3102 0.0213 0.3927 0.060 Uiso 1.00 1 c R
H(24) H 0.0616 0.0734 0.5018 0.046 Uiso 1.00 1 c R
H(25) H 0.1275 -0.0137 0.5055 0.046 Uiso 1.00 1 c R
H(26) H 0.0758 0.0402 0.4246 0.046 Uiso 1.00 1 c R
H(27) H 0.1861 0.2907 0.6139 0.051 Uiso 1.00 1 c R
H(28) H 0.1357 0.1963 0.6175 0.051 Uiso 1.00 1 c R
H(29) H 0.0913 0.2567 0.5398 0.051 Uiso 1.00 1 c R
H(30) H 0.3200 0.5257 0.5450 0.053 Uiso 1.00 1 c R
H(31) H 0.3891 0.5753 0.5085 0.053 Uiso 1.00 1 c R
H(32) H 0.3890 0.4679 0.5136 0.053 Uiso 1.00 1 c R
H(33) H 0.0321 0.5354 0.4357 0.074 Uiso 1.00 1 c R
H(34) H 0.1277 0.5904 0.4919 0.074 Uiso 1.00 1 c R
H(35) H 0.1248 0.4833 0.4990 0.074 Uiso 1.00 1 c R
H(36) H -0.0259 0.5325 0.2087 0.049 Uiso 1.00 1 c R
H(37) H -0.0386 0.5869 0.2788 0.049 Uiso 1.00 1 c R
H(38) H -0.0503 0.4798 0.2744 0.049 Uiso 1.00 1 c R
H(39) H 0.2212 0.5029 0.1862 0.053 Uiso 1.00 1 c R
H(40) H 0.1216 0.5605 0.1649 0.053 Uiso 1.00 1 c R
H(41) H 0.1178 0.4532 0.1694 0.053 Uiso 1.00 1 c R
H(42) H 0.4342 0.5233 0.3942 0.055 Uiso 1.00 1 c R
H(43) H 0.3841 0.5755 0.3123 0.055 Uiso 1.00 1 c R
H(44) H 0.3891 0.4680 0.3136 0.055 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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
Ir(1) Ir(2) N(1) 45.1(2)
N(1) Ir(1) Ir(2) 45.5(2)
Ir(1) Ir(2) N(2) 45.0(2)
N(2) Ir(1) Ir(2) 45.3(2)
C(15) Ir(1) Ir(2) 116.3(2)
C(16) Ir(1) Ir(2) 133.9(2)
C(17) Ir(1) Ir(2) 166.4(3)
C(18) Ir(1) Ir(2) 154.6(2)
C(19) Ir(1) Ir(2) 125.1(2)
Ir(1) Ir(2) C(25) 120.4(2)
Ir(1) Ir(2) C(26) 127.9(3)
Ir(1) Ir(2) C(27) 152.7(3)
Ir(1) Ir(2) C(28) 166.9(3)
Ir(1) Ir(2) C(29) 137.4(2)
Ir(1) N(1) Ir(2) 89.4(3)
Ir(1) N(1) S(1) 130.2(3)
N(2) Ir(1) N(1) 73.2(3)
C(15) Ir(1) N(1) 126.8(3)
C(16) Ir(1) N(1) 110.7(3)
C(17) Ir(1) N(1) 122.1(4)
C(18) Ir(1) N(1) 155.8(3)
C(19) Ir(1) N(1) 163.5(3)
Ir(1) N(2) Ir(2) 89.7(2)
Ir(1) N(2) S(2) 133.9(4)
C(15) Ir(1) N(2) 135.9(3)
C(16) Ir(1) N(2) 173.7(3)
C(17) Ir(1) N(2) 144.2(3)
C(18) Ir(1) N(2) 114.1(3)
C(19) Ir(1) N(2) 110.2(3)
Ir(1) C(15) C(16) 72.8(4)
C(16) Ir(1) C(15) 37.8(3)
C(17) Ir(1) C(15) 64.7(3)
C(18) Ir(1) C(15) 65.4(3)
Ir(1) C(15) C(19) 70.3(4)
C(19) Ir(1) C(15) 39.7(3)
Ir(1) C(15) C(20) 125.7(6)
Ir(1) C(16) C(15) 69.4(4)
Ir(1) C(16) C(17) 69.1(4)
C(17) Ir(1) C(16) 38.3(3)
C(18) Ir(1) C(16) 64.5(3)
C(19) Ir(1) C(16) 64.6(3)
Ir(1) C(16) C(21) 130.5(7)
Ir(1) C(17) C(16) 72.6(4)
Ir(1) C(17) C(18) 71.8(5)
C(18) Ir(1) C(17) 39.0(4)
C(19) Ir(1) C(17) 65.1(4)
Ir(1) C(17) C(22) 126.8(7)
Ir(1) C(18) C(17) 69.2(5)
Ir(1) C(18) C(19) 69.7(5)
C(19) Ir(1) C(18) 38.7(3)
Ir(1) C(18) C(23) 128.7(6)
Ir(1) C(19) C(15) 69.9(5)
Ir(1) C(19) C(18) 71.6(5)
Ir(1) C(19) C(24) 125.0(6)
Ir(2) N(1) S(1) 124.2(4)
N(2) Ir(2) N(1) 72.6(3)
C(25) Ir(2) N(1) 126.2(3)
C(26) Ir(2) N(1) 163.3(3)
C(27) Ir(2) N(1) 156.3(3)
C(28) Ir(2) N(1) 121.9(4)
C(29) Ir(2) N(1) 110.0(3)
Ir(2) N(2) S(2) 129.9(4)
C(25) Ir(2) N(2) 141.3(4)
C(26) Ir(2) N(2) 113.7(3)
C(27) Ir(2) N(2) 112.1(3)
C(28) Ir(2) N(2) 139.5(3)
C(29) Ir(2) N(2) 177.3(3)
Ir(2) C(25) C(26) 71.0(4)
C(26) Ir(2) C(25) 39.4(3)
C(27) Ir(2) C(25) 65.4(3)
C(28) Ir(2) C(25) 64.7(3)
Ir(2) C(25) C(29) 73.4(5)
C(29) Ir(2) C(25) 37.7(4)
Ir(2) C(25) C(30) 126.7(6)
Ir(2) C(26) C(25) 69.6(5)
Ir(2) C(26) C(27) 71.0(5)
C(27) Ir(2) C(26) 37.8(3)
C(28) Ir(2) C(26) 64.2(4)
C(29) Ir(2) C(26) 64.0(4)
Ir(2) C(26) C(31) 126.2(6)
Ir(2) C(27) C(26) 71.2(4)
Ir(2) C(27) C(28) 68.7(4)
C(28) Ir(2) C(27) 39.6(4)
C(29) Ir(2) C(27) 65.2(3)
Ir(2) C(27) C(32) 128.8(6)
Ir(2) C(28) C(27) 71.7(5)
Ir(2) C(28) C(29) 73.8(5)
C(29) Ir(2) C(28) 38.7(3)
Ir(2) C(28) C(33) 122.8(6)
Ir(2) C(29) C(25) 68.9(5)
Ir(2) C(29) C(28) 67.5(5)
Ir(2) C(29) C(34) 129.0(6)
N(1) S(1) O(1) 115.9(4)
O(2) S(1) O(1) 114.1(4)
C(1) S(1) O(1) 107.5(3)
N(1) S(1) O(2) 109.2(4)
C(1) S(1) O(2) 106.3(4)
C(1) S(1) N(1) 102.7(4)
S(1) C(1) C(2) 120.8(6)
S(1) C(1) C(6) 120.1(6)
O(4) S(2) O(3) 114.5(5)
N(2) S(2) O(3) 114.5(4)
C(8) S(2) O(3) 105.5(4)
N(2) S(2) O(4) 111.2(4)
C(8) S(2) O(4) 107.0(4)
C(8) S(2) N(2) 102.9(4)
S(2) C(8) C(9) 118.8(9)
S(2) C(8) C(13) 122.9(6)
C(6) C(1) C(2) 118.9(8)
C(1) C(2) C(3) 119.7(8)
C(1) C(6) C(5) 120.3(7)
C(2) C(3) C(4) 121.5(8)
C(3) C(4) C(5) 118.7(8)
C(3) C(4) C(7) 120.6(8)
C(4) C(5) C(6) 120.9(9)
C(7) C(4) C(5) 120.7(9)
C(13) C(8) C(9) 118.2(9)
C(8) C(9) C(10) 122(1)
C(8) C(13) C(12) 120.8(9)
C(9) C(10) C(11) 119.7(9)
C(10) C(11) C(12) 117.6(9)
C(10) C(11) C(14) 120(1)
C(11) C(12) C(13) 121(1)
C(14) C(11) C(12) 121(1)
C(15) C(16) C(17) 108.5(8)
C(19) C(15) C(16) 108.1(7)
C(20) C(15) C(16) 126.1(8)
C(15) C(16) C(21) 125.1(7)
C(15) C(19) C(18) 107.5(8)
C(20) C(15) C(19) 125.7(8)
C(15) C(19) C(24) 126.0(7)
C(16) C(17) C(18) 108.8(8)
C(21) C(16) C(17) 126.3(9)
C(16) C(17) C(22) 126(1)
C(17) C(18) C(19) 106.9(7)
C(22) C(17) C(18) 124.2(8)
C(17) C(18) C(23) 125.9(8)
C(23) C(18) C(19) 127.0(9)
C(18) C(19) C(24) 126.5(8)
C(25) C(26) C(27) 109.3(9)
C(29) C(25) C(26) 108.1(7)
C(30) C(25) C(26) 128.1(9)
C(25) C(26) C(31) 123.8(8)
C(25) C(29) C(28) 106.9(8)
C(30) C(25) C(29) 123.6(9)
C(25) C(29) C(34) 125.9(7)
C(26) C(27) C(28) 106.0(7)
C(31) C(26) C(27) 126.9(8)
C(26) C(27) C(32) 129(1)
C(27) C(28) C(29) 109.4(8)
C(32) C(27) C(28) 124.5(9)
C(27) C(28) C(33) 125.3(7)
C(33) C(28) C(29) 125.3(9)
C(28) C(29) C(34) 127(1)
C(1) C(2) H(1) 120.1358
C(1) C(6) H(4) 119.8982
H(1) C(2) C(3) 120.1631
C(2) C(3) H(2) 119.1385
H(2) C(3) C(4) 119.3715
C(4) C(5) H(3) 119.5611
C(4) C(7) H(5) 109.5304
C(4) C(7) H(6) 109.2193
C(4) C(7) H(7) 109.6523
C(5) C(6) H(4) 119.7807
H(3) C(5) C(6) 119.5725
H(6) C(7) H(5) 109.4774
H(7) C(7) H(5) 109.4809
H(7) C(7) H(6) 109.4667
C(8) C(9) H(8) 118.8377
C(8) C(13) H(11) 119.6159
H(8) C(9) C(10) 118.6643
C(9) C(10) H(9) 120.1398
H(9) C(10) C(11) 120.1235
C(11) C(12) H(10) 119.4099
C(11) C(14) H(12) 109.8581
C(11) C(14) H(13) 108.9269
C(11) C(14) H(14) 109.6192
C(12) C(13) H(11) 119.6013
H(10) C(12) C(13) 119.5112
H(13) C(14) H(12) 109.4779
H(14) C(14) H(12) 109.4660
H(14) C(14) H(13) 109.4778
C(15) C(20) H(17) 109.5463
C(15) C(20) H(15) 109.3834
C(15) C(20) H(16) 109.4873
C(16) C(21) H(20) 109.3460
C(16) C(21) H(18) 109.4788
C(16) C(21) H(19) 109.5901
C(17) C(22) H(23) 109.6175
C(17) C(22) H(21) 109.2559
C(17) C(22) H(22) 109.5436
C(18) C(23) H(26) 109.4521
C(18) C(23) H(24) 109.4110
C(18) C(23) H(25) 109.5467
C(19) C(24) H(29) 109.5118
C(19) C(24) H(27) 109.4192
C(19) C(24) H(28) 109.4683
H(17) C(20) H(15) 109.4711
H(16) C(20) H(15) 109.4656
H(17) C(20) H(16) 109.4735
H(20) C(21) H(18) 109.4696
H(19) C(21) H(18) 109.4735
H(20) C(21) H(19) 109.4692
H(23) C(22) H(21) 109.4671
H(22) C(22) H(21) 109.4715
H(23) C(22) H(22) 109.4715
H(26) C(23) H(24) 109.4711
H(25) C(23) H(24) 109.4718
H(26) C(23) H(25) 109.4746
H(29) C(24) H(27) 109.4777
H(28) C(24) H(27) 109.4742
H(29) C(24) H(28) 109.4761
C(25) C(30) H(32) 109.3569
C(25) C(30) H(30) 109.4730
C(25) C(30) H(31) 109.5873
C(26) C(31) H(35) 109.4091
C(26) C(31) H(33) 109.4858
C(26) C(31) H(34) 109.5204
C(27) C(32) H(38) 109.3576
C(27) C(32) H(36) 109.6773
C(27) C(32) H(37) 109.3698
C(28) C(33) H(41) 109.6064
C(28) C(33) H(39) 109.3739
C(28) C(33) H(40) 109.4250
C(29) C(34) H(44) 109.4442
C(29) C(34) H(42) 109.5495
C(29) C(34) H(43) 109.4182
H(32) C(30) H(30) 109.4667
H(31) C(30) H(30) 109.4712
H(32) C(30) H(31) 109.4721
H(35) C(31) H(33) 109.4697
H(34) C(31) H(33) 109.4714
H(35) C(31) H(34) 109.4708
H(38) C(32) H(36) 109.4772
H(37) C(32) H(36) 109.4721
H(38) C(32) H(37) 109.4731
H(41) C(33) H(39) 109.4683
H(40) C(33) H(39) 109.4815
H(41) C(33) H(40) 109.4721
H(44) C(34) H(42) 109.4726
H(43) C(34) H(42) 109.4682
H(44) C(34) H(43) 109.4746
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ir(1) Ir(2) 2.834(2)
Ir(1) N(1) 2.007(8)
Ir(1) N(2) 2.004(6)
Ir(1) C(15) 2.152(7)
Ir(1) C(16) 2.196(7)
Ir(1) C(17) 2.150(8)
Ir(1) C(18) 2.185(9)
Ir(1) C(19) 2.16(1)
Ir(2) N(1) 2.021(7)
Ir(2) N(2) 2.016(7)
Ir(2) C(25) 2.156(8)
Ir(2) C(26) 2.175(9)
Ir(2) C(27) 2.172(7)
Ir(2) C(28) 2.131(8)
Ir(2) C(29) 2.215(9)
S(1) O(1) 1.451(5)
S(1) O(2) 1.443(7)
S(1) N(1) 1.606(8)
S(1) C(1) 1.777(9)
S(2) O(3) 1.459(7)
S(2) O(4) 1.446(7)
S(2) N(2) 1.592(7)
S(2) C(8) 1.810(9)
C(1) C(2) 1.40(1)
C(1) C(6) 1.39(1)
C(2) C(3) 1.41(1)
C(3) C(4) 1.37(1)
C(4) C(5) 1.40(1)
C(4) C(7) 1.50(1)
C(5) C(6) 1.40(1)
C(8) C(9) 1.36(1)
C(8) C(13) 1.39(2)
C(9) C(10) 1.39(1)
C(10) C(11) 1.42(2)
C(11) C(12) 1.38(1)
C(11) C(14) 1.48(2)
C(12) C(13) 1.41(1)
C(15) C(16) 1.41(1)
C(15) C(19) 1.47(1)
C(15) C(20) 1.51(1)
C(16) C(17) 1.43(1)
C(16) C(21) 1.52(1)
C(17) C(18) 1.45(1)
C(17) C(22) 1.50(1)
C(18) C(19) 1.44(1)
C(18) C(23) 1.49(1)
C(19) C(24) 1.51(2)
C(25) C(26) 1.46(1)
C(25) C(29) 1.41(2)
C(25) C(30) 1.52(1)
C(26) C(27) 1.41(1)
C(26) C(31) 1.51(2)
C(27) C(28) 1.46(1)
C(27) C(32) 1.52(1)
C(28) C(29) 1.44(1)
C(28) C(33) 1.54(1)
C(29) C(34) 1.52(2)
C(2) H(1) 0.9499
C(3) H(2) 0.9500
C(5) H(3) 0.9500
C(6) H(4) 0.9500
C(7) H(5) 0.9500
C(7) H(6) 0.9500
C(7) H(7) 0.9500
C(9) H(8) 0.9500
C(10) H(9) 0.9500
C(12) H(10) 0.9500
C(13) H(11) 0.9500
C(14) H(12) 0.9500
C(14) H(13) 0.9499
C(14) H(14) 0.9500
C(20) H(15) 0.9500
C(20) H(16) 0.9500
C(20) H(17) 0.9500
C(21) H(18) 0.9500
C(21) H(19) 0.9500
C(21) H(20) 0.9499
C(22) H(21) 0.9500
C(22) H(22) 0.9501
C(22) H(23) 0.9500
C(23) H(24) 0.9500
C(23) H(25) 0.9499
C(23) H(26) 0.9500
C(24) H(27) 0.9500
C(24) H(28) 0.9500
C(24) H(29) 0.9500
C(30) H(30) 0.9500
C(30) H(31) 0.9501
C(30) H(32) 0.9499
C(31) H(33) 0.9500
C(31) H(34) 0.9500
C(31) H(35) 0.9500
C(32) H(36) 0.9500
C(32) H(37) 0.9500
C(32) H(38) 0.9501
C(33) H(39) 0.9499
C(33) H(40) 0.9499
C(33) H(41) 0.9500
C(34) H(42) 0.9500
C(34) H(43) 0.9499
C(34) H(44) 0.9501
H(35) C(31) 0.9500
