#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:49:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179079 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304160.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_4304160
loop_
_publ_author_name
'Mai Kotera'
'Yusuke Sekioka'
'Takayoshi Suzuki'
_publ_section_title
;
Structural Versatility of 5-Methyltetrazolato Complexes of
(η5-Pentamethylcyclopentadienyl)iridium(III) Incorporating
2,2'-Bipyridine, N,N-Dimethyldithiocarbamate, or 2-Pyridinethiolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3498
_journal_page_last               3508
_journal_paper_doi               10.1021/ic701631k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C30 H38 Ir2 N2 S2 2+, 2(F6 P 1-)'
_chemical_formula_sum            'C30 H38 F12 Ir2 N2 P2 S2'
_chemical_formula_weight         1165.08
_chemical_name_systematic
; 
Bis[\m-2-pyridinethiolato-\k^2^S,N:\kS]bis[(\h^5^-pentamethylcyclopentadienyl) 
iridium(III)] Bis(hexafluorophosphate) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                92.211(2)
_cell_angle_beta                 112.059(2)
_cell_angle_gamma                112.396(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2017(7)
_cell_length_b                   13.8270(8)
_cell_length_c                   14.2626(7)
_cell_measurement_reflns_used    11653
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1849.91(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'CrystalStructure 3.8'
_computing_molecular_graphics    'ORTEP-3 for win'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18262
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    7.472
_exptl_absorpt_correction_T_max  0.4675
_exptl_absorpt_correction_T_min  0.2567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0216
_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)+(0.0328P)²+1.6855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                7815
_reflns_number_total             8438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic701631k-file003_5.cif
_cod_data_source_block           complex7
_cod_original_cell_volume        1849.90(18)
_cod_database_code               4304160
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 0.185119(14) 0.126179(10) 0.311681(9) 0.01995(5) Uani 1 1 d . . .
Ir2 Ir 0.253126(14) 0.363348(10) 0.198244(9) 0.01983(5) Uani 1 1 d . . .
S1 S 0.33426(10) 0.31913(7) 0.36528(7) 0.02412(18) Uani 1 1 d . . .
S2 S 0.13117(10) 0.16785(7) 0.14261(6) 0.02271(17) Uani 1 1 d . . .
P1 P 0.60214(12) 0.14871(9) 0.84133(9) 0.0363(2) Uani 1 1 d . . .
P2 P 0.13178(13) 0.39503(9) 0.68535(9) 0.0366(2) Uani 1 1 d . . .
F1 F 0.4975(3) 0.0264(2) 0.8238(3) 0.0624(8) Uani 1 1 d . . .
F2 F 0.7270(3) 0.1145(2) 0.8537(2) 0.0473(6) Uani 1 1 d . . .
F3 F 0.6477(4) 0.1611(3) 0.9627(3) 0.0783(11) Uani 1 1 d . . .
F4 F 0.5582(4) 0.1341(3) 0.7205(2) 0.0697(9) Uani 1 1 d . . .
F5 F 0.4772(4) 0.1818(3) 0.8291(3) 0.0737(11) Uani 1 1 d . . .
F6 F 0.7076(3) 0.2694(2) 0.8590(3) 0.0648(9) Uani 1 1 d . . .
F7 F 0.1112(4) 0.2739(2) 0.6671(2) 0.0559(8) Uani 1 1 d . . .
F8 F 0.2492(4) 0.4159(3) 0.8005(3) 0.0758(10) Uani 1 1 d . . .
F9 F 0.0128(4) 0.3626(3) 0.7273(3) 0.0642(9) Uani 1 1 d . . .
F10 F 0.2520(4) 0.4279(3) 0.6448(3) 0.0798(12) Uani 1 1 d . . .
F11 F 0.0141(4) 0.3729(3) 0.5722(2) 0.0737(10) Uani 1 1 d . . .
F12 F 0.1554(4) 0.5163(3) 0.7033(3) 0.0752(10) Uani 1 1 d . . .
N31 N 0.3975(3) 0.1664(2) 0.3418(2) 0.0226(6) Uani 1 1 d . . .
N41 N 0.3657(3) 0.2983(2) 0.1482(2) 0.0206(6) Uani 1 1 d . . .
C42 C 0.2834(4) 0.1914(3) 0.1205(3) 0.0225(7) Uani 1 1 d . . .
C32 C 0.4631(4) 0.2740(3) 0.3690(2) 0.0221(7) Uani 1 1 d . . .
C33 C 0.6064(4) 0.3319(3) 0.3931(3) 0.0303(8) Uani 1 1 d . . .
H33 H 0.6501 0.4079 0.4114 0.036 Uiso 1 1 calc R . .
C34 C 0.6834(4) 0.2748(4) 0.3893(3) 0.0369(9) Uani 1 1 d . . .
H34 H 0.7821 0.3114 0.4060 0.044 Uiso 1 1 calc R . .
C35 C 0.6157(5) 0.1643(4) 0.3612(3) 0.0376(10) Uani 1 1 d . . .
H35 H 0.6678 0.1247 0.3584 0.045 Uiso 1 1 calc R . .
C36 C 0.4728(5) 0.1118(3) 0.3371(3) 0.0322(9) Uani 1 1 d . . .
H36 H 0.4266 0.0360 0.3169 0.039 Uiso 1 1 calc R . .
C46 C 0.4895(4) 0.3373(3) 0.1396(3) 0.0297(8) Uani 1 1 d . . .
H46 H 0.5479 0.4122 0.1599 0.036 Uiso 1 1 calc R . .
C45 C 0.5331(5) 0.2705(4) 0.1018(3) 0.0380(10) Uani 1 1 d . . .
H45 H 0.6203 0.2993 0.0948 0.046 Uiso 1 1 calc R . .
C44 C 0.4495(5) 0.1607(4) 0.0740(3) 0.0399(10) Uani 1 1 d . . .
H44 H 0.4797 0.1140 0.0487 0.048 Uiso 1 1 calc R . .
C43 C 0.3226(5) 0.1200(3) 0.0833(3) 0.0302(8) Uani 1 1 d . . .
H43 H 0.2637 0.0452 0.0648 0.036 Uiso 1 1 calc R . .
C11 C -0.0393(4) 0.0372(3) 0.2759(3) 0.0292(8) Uani 1 1 d . . .
C12 C 0.0209(4) -0.0368(3) 0.2695(3) 0.0269(8) Uani 1 1 d . . .
C13 C 0.1309(4) -0.0207(3) 0.3696(3) 0.0292(8) Uani 1 1 d . . .
C14 C 0.1430(4) 0.0650(3) 0.4389(3) 0.0326(9) Uani 1 1 d . . .
C15 C 0.0355(4) 0.0999(3) 0.3800(3) 0.0331(9) Uani 1 1 d . . .
C16 C -0.1647(5) 0.0419(4) 0.1913(4) 0.0433(11) Uani 1 1 d . . .
H16A H -0.1510 0.0435 0.1273 0.065 Uiso 1 1 calc R . .
H16B H -0.1738 0.1066 0.2108 0.065 Uiso 1 1 calc R . .
H16C H -0.2513 -0.0214 0.1803 0.065 Uiso 1 1 calc R . .
C17 C -0.0319(5) -0.1208(3) 0.1759(3) 0.0386(10) Uani 1 1 d . . .
H17A H 0.0448 -0.1404 0.1793 0.058 Uiso 1 1 calc R . .
H17B H -0.0624 -0.0928 0.1134 0.058 Uiso 1 1 calc R . .
H17C H -0.1127 -0.1842 0.1737 0.058 Uiso 1 1 calc R . .
C18 C 0.2170(5) -0.0831(4) 0.3962(4) 0.0434(11) Uani 1 1 d . . .
H18A H 0.1647 -0.1498 0.4129 0.065 Uiso 1 1 calc R . .
H18B H 0.3076 -0.0409 0.4562 0.065 Uiso 1 1 calc R . .
H18C H 0.2356 -0.0998 0.3371 0.065 Uiso 1 1 calc R . .
C19 C 0.2367(6) 0.1050(4) 0.5525(3) 0.0516(13) Uani 1 1 d . . .
H19A H 0.1854 0.0659 0.5915 0.077 Uiso 1 1 calc R . .
H19B H 0.2630 0.1816 0.5714 0.077 Uiso 1 1 calc R . .
H19C H 0.3230 0.0939 0.5688 0.077 Uiso 1 1 calc R . .
C20 C 0.0069(6) 0.1853(4) 0.4207(4) 0.0495(12) Uani 1 1 d . . .
H20A H -0.0539 0.1557 0.4566 0.074 Uiso 1 1 calc R . .
H20B H -0.0415 0.2129 0.3631 0.074 Uiso 1 1 calc R . .
H20C H 0.0971 0.2436 0.4691 0.074 Uiso 1 1 calc R . .
C21 C 0.3247(5) 0.5355(3) 0.2383(3) 0.0327(9) Uani 1 1 d . . .
C22 C 0.1972(5) 0.4816(3) 0.2545(3) 0.0314(9) Uani 1 1 d . . .
C23 C 0.0850(5) 0.4165(3) 0.1585(3) 0.0318(8) Uani 1 1 d . . .
C24 C 0.1413(4) 0.4302(3) 0.0804(3) 0.0293(8) Uani 1 1 d . . .
C25 C 0.2869(5) 0.5043(3) 0.1302(3) 0.0288(8) Uani 1 1 d . . .
C26 C 0.4653(6) 0.6158(4) 0.3188(4) 0.0510(13) Uani 1 1 d . . .
H26A H 0.5396 0.6264 0.2946 0.076 Uiso 1 1 calc R . .
H26B H 0.4883 0.5897 0.3833 0.076 Uiso 1 1 calc R . .
H26C H 0.4601 0.6840 0.3313 0.076 Uiso 1 1 calc R . .
C27 C 0.1867(7) 0.4972(5) 0.3559(4) 0.0540(14) Uani 1 1 d . . .
H27A H 0.1734 0.5624 0.3652 0.081 Uiso 1 1 calc R . .
H27B H 0.2745 0.5039 0.4129 0.081 Uiso 1 1 calc R . .
H27C H 0.1054 0.4356 0.3555 0.081 Uiso 1 1 calc R . .
C28 C -0.0663(5) 0.3506(4) 0.1393(4) 0.0489(12) Uani 1 1 d . . .
H28A H -0.0693 0.3248 0.2018 0.073 Uiso 1 1 calc R . .
H28B H -0.1092 0.2893 0.0819 0.073 Uiso 1 1 calc R . .
H28C H -0.1195 0.3944 0.1217 0.073 Uiso 1 1 calc R . .
C29 C 0.0534(5) 0.3792(4) -0.0332(3) 0.0412(10) Uani 1 1 d . . .
H29A H 0.0011 0.4205 -0.0665 0.062 Uiso 1 1 calc R . .
H29B H -0.0143 0.3057 -0.0412 0.062 Uiso 1 1 calc R . .
H29C H 0.1163 0.3785 -0.0656 0.062 Uiso 1 1 calc R . .
C30 C 0.3830(6) 0.5435(4) 0.0777(4) 0.0463(11) Uani 1 1 d . . .
H30A H 0.3544 0.4874 0.0192 0.069 Uiso 1 1 calc R . .
H30B H 0.4813 0.5620 0.1268 0.069 Uiso 1 1 calc R . .
H30C H 0.3768 0.6071 0.0524 0.069 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N31 Ir1 C15 145.01(14) . . ?
N31 Ir1 C14 109.61(14) . . ?
C15 Ir1 C14 39.15(16) . . ?
N31 Ir1 C11 163.15(14) . . ?
C15 Ir1 C11 38.76(14) . . ?
C14 Ir1 C11 65.36(15) . . ?
N31 Ir1 C12 124.48(14) . . ?
C15 Ir1 C12 64.98(15) . . ?
C14 Ir1 C12 65.29(14) . . ?
C11 Ir1 C12 38.71(15) . . ?
N31 Ir1 C13 101.11(13) . . ?
C15 Ir1 C13 64.73(16) . . ?
C14 Ir1 C13 38.82(15) . . ?
C11 Ir1 C13 64.49(15) . . ?
C12 Ir1 C13 38.43(14) . . ?
N31 Ir1 S2 92.89(8) . . ?
C15 Ir1 S2 120.14(12) . . ?
C14 Ir1 S2 157.21(12) . . ?
C11 Ir1 S2 92.04(10) . . ?
C12 Ir1 S2 99.33(10) . . ?
C13 Ir1 S2 134.92(11) . . ?
N31 Ir1 S1 66.91(8) . . ?
C15 Ir1 S1 104.32(11) . . ?
C14 Ir1 S1 109.93(11) . . ?
C11 Ir1 S1 129.81(11) . . ?
C12 Ir1 S1 168.29(11) . . ?
C13 Ir1 S1 143.12(11) . . ?
S2 Ir1 S1 81.70(3) . . ?
N41 Ir2 C24 111.45(13) . . ?
N41 Ir2 C23 148.27(13) . . ?
C24 Ir2 C23 39.39(15) . . ?
N41 Ir2 C21 121.38(14) . . ?
C24 Ir2 C21 64.84(15) . . ?
C23 Ir2 C21 64.79(16) . . ?
N41 Ir2 C25 100.22(13) . . ?
C24 Ir2 C25 38.19(15) . . ?
C23 Ir2 C25 64.55(15) . . ?
C21 Ir2 C25 38.49(15) . . ?
N41 Ir2 C22 160.20(15) . . ?
C24 Ir2 C22 64.80(14) . . ?
C23 Ir2 C22 38.11(15) . . ?
C21 Ir2 C22 38.84(17) . . ?
C25 Ir2 C22 64.31(15) . . ?
N41 Ir2 S1 92.48(8) . . ?
C24 Ir2 S1 156.05(11) . . ?
C23 Ir2 S1 117.52(11) . . ?
C21 Ir2 S1 102.38(11) . . ?
C25 Ir2 S1 139.04(11) . . ?
C22 Ir2 S1 92.35(10) . . ?
N41 Ir2 S2 66.94(8) . . ?
C24 Ir2 S2 108.10(11) . . ?
C23 Ir2 S2 105.38(12) . . ?
C21 Ir2 S2 170.16(11) . . ?
C25 Ir2 S2 139.14(11) . . ?
C22 Ir2 S2 132.81(12) . . ?
S1 Ir2 S2 81.60(3) . . ?
C32 S1 Ir2 105.36(11) . . ?
C32 S1 Ir1 80.42(12) . . ?
Ir2 S1 Ir1 97.91(3) . . ?
C42 S2 Ir1 105.45(12) . . ?
C42 S2 Ir2 80.52(12) . . ?
Ir1 S2 Ir2 97.72(3) . . ?
F6 P1 F5 90.75(18) . . ?
F6 P1 F4 90.6(2) . . ?
F5 P1 F4 90.8(2) . . ?
F6 P1 F1 179.15(18) . . ?
F5 P1 F1 90.10(18) . . ?
F4 P1 F1 89.5(2) . . ?
F6 P1 F2 89.68(16) . . ?
F5 P1 F2 179.56(19) . . ?
F4 P1 F2 89.31(17) . . ?
F1 P1 F2 89.47(16) . . ?
F6 P1 F3 90.1(2) . . ?
F5 P1 F3 90.5(2) . . ?
F4 P1 F3 178.6(2) . . ?
F1 P1 F3 89.8(2) . . ?
F2 P1 F3 89.42(19) . . ?
F10 P2 F11 91.0(2) . . ?
F10 P2 F9 179.3(2) . . ?
F11 P2 F9 89.7(2) . . ?
F10 P2 F12 89.42(19) . . ?
F11 P2 F12 90.2(2) . . ?
F9 P2 F12 90.4(2) . . ?
F10 P2 F7 89.38(18) . . ?
F11 P2 F7 90.14(19) . . ?
F9 P2 F7 90.75(19) . . ?
F12 P2 F7 178.8(2) . . ?
F10 P2 F8 89.8(2) . . ?
F11 P2 F8 179.1(2) . . ?
F9 P2 F8 89.6(2) . . ?
F12 P2 F8 90.4(2) . . ?
F7 P2 F8 89.31(19) . . ?
C36 N31 C32 119.2(3) . . ?
C36 N31 Ir1 135.4(3) . . ?
C32 N31 Ir1 105.3(2) . . ?
C46 N41 C42 119.5(3) . . ?
C46 N41 Ir2 135.6(3) . . ?
C42 N41 Ir2 104.9(2) . . ?
N41 C42 C43 122.3(3) . . ?
N41 C42 S2 107.7(2) . . ?
C43 C42 S2 130.0(3) . . ?
N31 C32 C33 122.8(3) . . ?
N31 C32 S1 107.4(3) . . ?
C33 C32 S1 129.8(3) . . ?
C32 C33 C34 117.5(4) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 H33 121.3 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
N31 C36 C35 120.9(4) . . ?
N31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
N41 C46 C45 120.9(4) . . ?
N41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C45 C44 119.8(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C43 C44 C45 119.6(4) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C43 C42 117.9(4) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C15 C11 C12 108.0(3) . . ?
C15 C11 C16 126.2(4) . . ?
C12 C11 C16 125.7(4) . . ?
C15 C11 Ir1 70.2(2) . . ?
C12 C11 Ir1 70.7(2) . . ?
C16 C11 Ir1 128.1(3) . . ?
C13 C12 C11 107.8(3) . . ?
C13 C12 C17 127.0(4) . . ?
C11 C12 C17 125.1(4) . . ?
C13 C12 Ir1 70.9(2) . . ?
C11 C12 Ir1 70.6(2) . . ?
C17 C12 Ir1 127.6(3) . . ?
C12 C13 C14 109.0(4) . . ?
C12 C13 C18 124.7(4) . . ?
C14 C13 C18 126.3(4) . . ?
C12 C13 Ir1 70.7(2) . . ?
C14 C13 Ir1 70.1(2) . . ?
C18 C13 Ir1 125.3(3) . . ?
C13 C14 C15 106.8(3) . . ?
C13 C14 C19 127.9(4) . . ?
C15 C14 C19 125.0(4) . . ?
C13 C14 Ir1 71.03(19) . . ?
C15 C14 Ir1 70.3(2) . . ?
C19 C14 Ir1 128.0(3) . . ?
C11 C15 C14 108.4(4) . . ?
C11 C15 C20 125.9(4) . . ?
C14 C15 C20 125.7(4) . . ?
C11 C15 Ir1 71.0(2) . . ?
C14 C15 Ir1 70.5(2) . . ?
C20 C15 Ir1 124.7(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 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 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 107.2(4) . . ?
C25 C21 C26 127.2(4) . . ?
C22 C21 C26 125.4(4) . . ?
C25 C21 Ir2 70.9(2) . . ?
C22 C21 Ir2 70.9(2) . . ?
C26 C21 Ir2 127.5(3) . . ?
C23 C22 C21 108.3(3) . . ?
C23 C22 C27 126.7(4) . . ?
C21 C22 C27 124.9(4) . . ?
C23 C22 Ir2 70.3(2) . . ?
C21 C22 Ir2 70.3(2) . . ?
C27 C22 Ir2 127.2(3) . . ?
C22 C23 C24 107.9(4) . . ?
C22 C23 C28 126.1(4) . . ?
C24 C23 C28 125.9(4) . . ?
C22 C23 Ir2 71.6(2) . . ?
C24 C23 Ir2 70.1(2) . . ?
C28 C23 Ir2 126.6(3) . . ?
C25 C24 C23 107.5(3) . . ?
C25 C24 C29 128.0(4) . . ?
C23 C24 C29 124.4(4) . . ?
C25 C24 Ir2 71.6(2) . . ?
C23 C24 Ir2 70.5(2) . . ?
C29 C24 Ir2 126.6(3) . . ?
C24 C25 C21 109.1(4) . . ?
C24 C25 C30 125.0(4) . . ?
C21 C25 C30 126.0(4) . . ?
C24 C25 Ir2 70.3(2) . . ?
C21 C25 Ir2 70.6(2) . . ?
C30 C25 Ir2 125.7(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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
Ir1 N31 2.088(3) . ?
Ir1 C15 2.163(4) . ?
Ir1 C14 2.166(3) . ?
Ir1 C11 2.174(4) . ?
Ir1 C12 2.175(4) . ?
Ir1 C13 2.177(4) . ?
Ir1 S2 2.4063(8) . ?
Ir1 S1 2.4454(9) . ?
Ir2 N41 2.098(3) . ?
Ir2 C24 2.161(3) . ?
Ir2 C23 2.166(4) . ?
Ir2 C21 2.175(4) . ?
Ir2 C25 2.178(3) . ?
Ir2 C22 2.183(4) . ?
Ir2 S1 2.4052(9) . ?
Ir2 S2 2.4514(9) . ?
S1 C32 1.763(4) . ?
S2 C42 1.761(4) . ?
P1 F6 1.577(3) . ?
P1 F5 1.584(3) . ?
P1 F4 1.585(3) . ?
P1 F1 1.592(3) . ?
P1 F2 1.592(3) . ?
P1 F3 1.592(3) . ?
P2 F10 1.579(3) . ?
P2 F11 1.579(3) . ?
P2 F9 1.581(3) . ?
P2 F12 1.589(3) . ?
P2 F7 1.598(3) . ?
P2 F8 1.601(3) . ?
N31 C36 1.345(5) . ?
N31 C32 1.346(5) . ?
N41 C46 1.339(5) . ?
N41 C42 1.353(5) . ?
C42 C43 1.383(5) . ?
C32 C33 1.386(5) . ?
C33 C34 1.386(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C46 C45 1.373(6) . ?
C46 H46 0.9500 . ?
C45 C44 1.389(7) . ?
C45 H45 0.9500 . ?
C44 C43 1.376(6) . ?
C44 H44 0.9500 . ?
C43 H43 0.9500 . ?
C11 C15 1.439(5) . ?
C11 C12 1.441(6) . ?
C11 C16 1.494(6) . ?
C12 C13 1.432(5) . ?
C12 C17 1.498(6) . ?
C13 C14 1.443(6) . ?
C13 C18 1.485(6) . ?
C14 C15 1.450(6) . ?
C14 C19 1.497(6) . ?
C15 C20 1.486(6) . ?
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 . ?
C21 C25 1.435(6) . ?
C21 C22 1.449(6) . ?
C21 C26 1.498(6) . ?
C22 C23 1.420(6) . ?
C22 C27 1.509(6) . ?
C23 C24 1.458(6) . ?
C23 C28 1.494(6) . ?
C24 C25 1.419(6) . ?
C24 C29 1.509(5) . ?
C25 C30 1.486(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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
N41 Ir2 S1 C32 8.11(15) . . . . ?
C24 Ir2 S1 C32 -169.5(3) . . . . ?
C23 Ir2 S1 C32 177.38(18) . . . . ?
C21 Ir2 S1 C32 -114.79(17) . . . . ?
C25 Ir2 S1 C32 -100.6(2) . . . . ?
C22 Ir2 S1 C32 -152.69(17) . . . . ?
S2 Ir2 S1 C32 74.36(13) . . . . ?
N41 Ir2 S1 Ir1 -74.07(9) . . . . ?
C24 Ir2 S1 Ir1 108.3(3) . . . . ?
C23 Ir2 S1 Ir1 95.21(13) . . . . ?
C21 Ir2 S1 Ir1 163.04(12) . . . . ?
C25 Ir2 S1 Ir1 177.22(17) . . . . ?
C22 Ir2 S1 Ir1 125.14(12) . . . . ?
S2 Ir2 S1 Ir1 -7.82(3) . . . . ?
N31 Ir1 S1 C32 0.38(13) . . . . ?
C15 Ir1 S1 C32 144.51(16) . . . . ?
C14 Ir1 S1 C32 103.87(17) . . . . ?
C11 Ir1 S1 C32 177.90(16) . . . . ?
C12 Ir1 S1 C32 167.7(5) . . . . ?
C13 Ir1 S1 C32 77.7(2) . . . . ?
S2 Ir1 S1 C32 -96.38(11) . . . . ?
N31 Ir1 S1 Ir2 104.72(9) . . . . ?
C15 Ir1 S1 Ir2 -111.15(12) . . . . ?
C14 Ir1 S1 Ir2 -151.79(13) . . . . ?
C11 Ir1 S1 Ir2 -77.76(13) . . . . ?
C12 Ir1 S1 Ir2 -88.0(5) . . . . ?
C13 Ir1 S1 Ir2 -177.95(19) . . . . ?
S2 Ir1 S1 Ir2 7.96(3) . . . . ?
N31 Ir1 S2 C42 8.28(15) . . . . ?
C15 Ir1 S2 C42 176.23(17) . . . . ?
C14 Ir1 S2 C42 -162.7(3) . . . . ?
C11 Ir1 S2 C42 -155.60(17) . . . . ?
C12 Ir1 S2 C42 -117.37(17) . . . . ?
C13 Ir1 S2 C42 -100.6(2) . . . . ?
S1 Ir1 S2 C42 74.44(13) . . . . ?
N31 Ir1 S2 Ir2 -73.96(9) . . . . ?
C15 Ir1 S2 Ir2 93.98(13) . . . . ?
C14 Ir1 S2 Ir2 115.0(3) . . . . ?
C11 Ir1 S2 Ir2 122.15(11) . . . . ?
C12 Ir1 S2 Ir2 160.39(11) . . . . ?
C13 Ir1 S2 Ir2 177.20(16) . . . . ?
S1 Ir1 S2 Ir2 -7.81(3) . . . . ?
N41 Ir2 S2 C42 -0.20(14) . . . . ?
C24 Ir2 S2 C42 106.01(16) . . . . ?
C23 Ir2 S2 C42 147.12(16) . . . . ?
C21 Ir2 S2 C42 148.8(7) . . . . ?
C25 Ir2 S2 C42 78.4(2) . . . . ?
C22 Ir2 S2 C42 178.07(18) . . . . ?
S1 Ir2 S2 C42 -96.53(12) . . . . ?
N41 Ir2 S2 Ir1 104.28(9) . . . . ?
C24 Ir2 S2 Ir1 -149.52(12) . . . . ?
C23 Ir2 S2 Ir1 -108.41(12) . . . . ?
C21 Ir2 S2 Ir1 -106.7(7) . . . . ?
C25 Ir2 S2 Ir1 -177.11(17) . . . . ?
C22 Ir2 S2 Ir1 -77.45(14) . . . . ?
S1 Ir2 S2 Ir1 7.94(3) . . . . ?
C15 Ir1 N31 C36 99.6(4) . . . . ?
C14 Ir1 N31 C36 77.6(4) . . . . ?
C11 Ir1 N31 C36 8.1(6) . . . . ?
C12 Ir1 N31 C36 4.6(4) . . . . ?
C13 Ir1 N31 C36 38.2(4) . . . . ?
S2 Ir1 N31 C36 -98.8(3) . . . . ?
S1 Ir1 N31 C36 -178.5(4) . . . . ?
C15 Ir1 N31 C32 -82.4(3) . . . . ?
C14 Ir1 N31 C32 -104.5(2) . . . . ?
C11 Ir1 N31 C32 -173.9(4) . . . . ?
C12 Ir1 N31 C32 -177.4(2) . . . . ?
C13 Ir1 N31 C32 -143.9(2) . . . . ?
S2 Ir1 N31 C32 79.2(2) . . . . ?
S1 Ir1 N31 C32 -0.50(18) . . . . ?
C24 Ir2 N41 C46 79.3(4) . . . . ?
C23 Ir2 N41 C46 98.6(4) . . . . ?
C21 Ir2 N41 C46 6.5(4) . . . . ?
C25 Ir2 N41 C46 41.2(4) . . . . ?
C22 Ir2 N41 C46 4.3(6) . . . . ?
S1 Ir2 N41 C46 -99.6(3) . . . . ?
S2 Ir2 N41 C46 -179.4(4) . . . . ?
C24 Ir2 N41 C42 -101.0(2) . . . . ?
C23 Ir2 N41 C42 -81.7(3) . . . . ?
C21 Ir2 N41 C42 -173.8(2) . . . . ?
C25 Ir2 N41 C42 -139.1(2) . . . . ?
C22 Ir2 N41 C42 -176.0(3) . . . . ?
S1 Ir2 N41 C42 80.0(2) . . . . ?
S2 Ir2 N41 C42 0.26(18) . . . . ?
C46 N41 C42 C43 0.1(5) . . . . ?
Ir2 N41 C42 C43 -179.7(3) . . . . ?
C46 N41 C42 S2 179.4(3) . . . . ?
Ir2 N41 C42 S2 -0.3(2) . . . . ?
Ir1 S2 C42 N41 -95.2(2) . . . . ?
Ir2 S2 C42 N41 0.3(2) . . . . ?
Ir1 S2 C42 C43 84.1(3) . . . . ?
Ir2 S2 C42 C43 179.6(4) . . . . ?
C36 N31 C32 C33 -0.2(5) . . . . ?
Ir1 N31 C32 C33 -178.6(3) . . . . ?
C36 N31 C32 S1 179.0(3) . . . . ?
Ir1 N31 C32 S1 0.7(2) . . . . ?
Ir2 S1 C32 N31 -96.2(2) . . . . ?
Ir1 S1 C32 N31 -0.6(2) . . . . ?
Ir2 S1 C32 C33 83.0(3) . . . . ?
Ir1 S1 C32 C33 178.6(3) . . . . ?
N31 C32 C33 C34 -0.6(5) . . . . ?
S1 C32 C33 C34 -179.7(3) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C32 N31 C36 C35 1.0(5) . . . . ?
Ir1 N31 C36 C35 178.7(3) . . . . ?
C34 C35 C36 N31 -0.9(6) . . . . ?
C42 N41 C46 C45 0.9(5) . . . . ?
Ir2 N41 C46 C45 -179.5(3) . . . . ?
N41 C46 C45 C44 -1.3(6) . . . . ?
C46 C45 C44 C43 0.8(6) . . . . ?
C45 C44 C43 C42 0.0(6) . . . . ?
N41 C42 C43 C44 -0.5(5) . . . . ?
S2 C42 C43 C44 -179.7(3) . . . . ?
N31 Ir1 C11 C15 113.7(4) . . . . ?
C14 Ir1 C11 C15 37.7(2) . . . . ?
C12 Ir1 C11 C15 118.3(3) . . . . ?
C13 Ir1 C11 C15 80.7(3) . . . . ?
S2 Ir1 C11 C15 -139.3(2) . . . . ?
S1 Ir1 C11 C15 -58.4(3) . . . . ?
N31 Ir1 C11 C12 -4.6(5) . . . . ?
C15 Ir1 C11 C12 -118.3(3) . . . . ?
C14 Ir1 C11 C12 -80.6(2) . . . . ?
C13 Ir1 C11 C12 -37.6(2) . . . . ?
S2 Ir1 C11 C12 102.41(19) . . . . ?
S1 Ir1 C11 C12 -176.69(16) . . . . ?
N31 Ir1 C11 C16 -125.3(5) . . . . ?
C15 Ir1 C11 C16 121.0(5) . . . . ?
C14 Ir1 C11 C16 158.7(4) . . . . ?
C12 Ir1 C11 C16 -120.7(5) . . . . ?
C13 Ir1 C11 C16 -158.3(4) . . . . ?
S2 Ir1 C11 C16 -18.3(4) . . . . ?
S1 Ir1 C11 C16 62.6(4) . . . . ?
C15 C11 C12 C13 0.9(4) . . . . ?
C16 C11 C12 C13 -174.9(4) . . . . ?
Ir1 C11 C12 C13 61.5(2) . . . . ?
C15 C11 C12 C17 176.5(3) . . . . ?
C16 C11 C12 C17 0.6(6) . . . . ?
Ir1 C11 C12 C17 -122.9(4) . . . . ?
C15 C11 C12 Ir1 -60.6(2) . . . . ?
C16 C11 C12 Ir1 123.6(4) . . . . ?
N31 Ir1 C12 C13 60.7(3) . . . . ?
C15 Ir1 C12 C13 -80.2(3) . . . . ?
C14 Ir1 C12 C13 -36.9(2) . . . . ?
C11 Ir1 C12 C13 -117.7(3) . . . . ?
S2 Ir1 C12 C13 160.8(2) . . . . ?
S1 Ir1 C12 C13 -105.1(5) . . . . ?
N31 Ir1 C12 C11 178.40(18) . . . . ?
C15 Ir1 C12 C11 37.5(2) . . . . ?
C14 Ir1 C12 C11 80.8(2) . . . . ?
C13 Ir1 C12 C11 117.7(3) . . . . ?
S2 Ir1 C12 C11 -81.53(19) . . . . ?
S1 Ir1 C12 C11 12.6(6) . . . . ?
N31 Ir1 C12 C17 -61.7(4) . . . . ?
C15 Ir1 C12 C17 157.3(4) . . . . ?
C14 Ir1 C12 C17 -159.3(4) . . . . ?
C11 Ir1 C12 C17 119.9(4) . . . . ?
C13 Ir1 C12 C17 -122.4(5) . . . . ?
S2 Ir1 C12 C17 38.3(4) . . . . ?
S1 Ir1 C12 C17 132.5(4) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C17 C12 C13 C14 -176.9(3) . . . . ?
Ir1 C12 C13 C14 59.9(2) . . . . ?
C11 C12 C13 C18 178.5(3) . . . . ?
C17 C12 C13 C18 3.0(6) . . . . ?
Ir1 C12 C13 C18 -120.2(4) . . . . ?
C11 C12 C13 Ir1 -61.3(2) . . . . ?
C17 C12 C13 Ir1 123.2(4) . . . . ?
N31 Ir1 C13 C12 -132.9(2) . . . . ?
C15 Ir1 C13 C12 80.9(2) . . . . ?
C14 Ir1 C13 C12 119.6(3) . . . . ?
C11 Ir1 C13 C12 37.8(2) . . . . ?
S2 Ir1 C13 C12 -27.3(3) . . . . ?
S1 Ir1 C13 C12 160.94(18) . . . . ?
N31 Ir1 C13 C14 107.5(2) . . . . ?
C15 Ir1 C13 C14 -38.6(2) . . . . ?
C11 Ir1 C13 C14 -81.7(3) . . . . ?
C12 Ir1 C13 C14 -119.6(3) . . . . ?
S2 Ir1 C13 C14 -146.9(2) . . . . ?
S1 Ir1 C13 C14 41.4(3) . . . . ?
N31 Ir1 C13 C18 -13.5(4) . . . . ?
C15 Ir1 C13 C18 -159.7(4) . . . . ?
C14 Ir1 C13 C18 -121.0(5) . . . . ?
C11 Ir1 C13 C18 157.2(4) . . . . ?
C12 Ir1 C13 C18 119.4(5) . . . . ?
S2 Ir1 C13 C18 92.1(4) . . . . ?
S1 Ir1 C13 C18 -79.7(4) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C18 C13 C14 C15 -178.6(4) . . . . ?
Ir1 C13 C14 C15 61.6(2) . . . . ?
C12 C13 C14 C19 175.8(4) . . . . ?
C18 C13 C14 C19 -4.1(6) . . . . ?
Ir1 C13 C14 C19 -123.9(4) . . . . ?
C12 C13 C14 Ir1 -60.3(2) . . . . ?
C18 C13 C14 Ir1 119.8(4) . . . . ?
N31 Ir1 C14 C13 -83.3(2) . . . . ?
C15 Ir1 C14 C13 116.6(3) . . . . ?
C11 Ir1 C14 C13 79.3(3) . . . . ?
C12 Ir1 C14 C13 36.5(2) . . . . ?
S2 Ir1 C14 C13 87.1(4) . . . . ?
S1 Ir1 C14 C13 -155.0(2) . . . . ?
N31 Ir1 C14 C15 160.1(2) . . . . ?
C11 Ir1 C14 C15 -37.3(2) . . . . ?
C12 Ir1 C14 C15 -80.1(2) . . . . ?
C13 Ir1 C14 C15 -116.6(3) . . . . ?
S2 Ir1 C14 C15 -29.5(4) . . . . ?
S1 Ir1 C14 C15 88.4(2) . . . . ?
N31 Ir1 C14 C19 40.5(5) . . . . ?
C15 Ir1 C14 C19 -119.6(5) . . . . ?
C11 Ir1 C14 C19 -156.9(5) . . . . ?
C12 Ir1 C14 C19 160.3(5) . . . . ?
C13 Ir1 C14 C19 123.8(6) . . . . ?
S2 Ir1 C14 C19 -149.1(3) . . . . ?
S1 Ir1 C14 C19 -31.2(5) . . . . ?
C12 C11 C15 C14 -0.1(4) . . . . ?
C16 C11 C15 C14 175.7(4) . . . . ?
Ir1 C11 C15 C14 -60.9(3) . . . . ?
C12 C11 C15 C20 -179.5(4) . . . . ?
C16 C11 C15 C20 -3.7(6) . . . . ?
Ir1 C11 C15 C20 119.6(4) . . . . ?
C12 C11 C15 Ir1 60.9(2) . . . . ?
C16 C11 C15 Ir1 -123.3(4) . . . . ?
C13 C14 C15 C11 -0.8(4) . . . . ?
C19 C14 C15 C11 -175.5(4) . . . . ?
Ir1 C14 C15 C11 61.3(2) . . . . ?
C13 C14 C15 C20 178.6(4) . . . . ?
C19 C14 C15 C20 4.0(6) . . . . ?
Ir1 C14 C15 C20 -119.3(4) . . . . ?
C13 C14 C15 Ir1 -62.0(2) . . . . ?
C19 C14 C15 Ir1 123.3(4) . . . . ?
N31 Ir1 C15 C11 -152.4(2) . . . . ?
C14 Ir1 C15 C11 -118.4(3) . . . . ?
C12 Ir1 C15 C11 -37.4(2) . . . . ?
C13 Ir1 C15 C11 -80.1(3) . . . . ?
S2 Ir1 C15 C11 48.9(3) . . . . ?
S1 Ir1 C15 C11 137.5(2) . . . . ?
N31 Ir1 C15 C14 -34.1(4) . . . . ?
C11 Ir1 C15 C14 118.4(3) . . . . ?
C12 Ir1 C15 C14 80.9(2) . . . . ?
C13 Ir1 C15 C14 38.3(2) . . . . ?
S2 Ir1 C15 C14 167.27(19) . . . . ?
S1 Ir1 C15 C14 -104.1(2) . . . . ?
N31 Ir1 C15 C20 86.5(5) . . . . ?
C14 Ir1 C15 C20 120.6(5) . . . . ?
C11 Ir1 C15 C20 -121.1(5) . . . . ?
C12 Ir1 C15 C20 -158.5(4) . . . . ?
C13 Ir1 C15 C20 158.9(4) . . . . ?
S2 Ir1 C15 C20 -72.2(4) . . . . ?
S1 Ir1 C15 C20 16.4(4) . . . . ?
N41 Ir2 C21 C25 64.3(3) . . . . ?
C24 Ir2 C21 C25 -36.4(2) . . . . ?
C23 Ir2 C21 C25 -80.2(3) . . . . ?
C22 Ir2 C21 C25 -116.8(3) . . . . ?
S1 Ir2 C21 C25 165.0(2) . . . . ?
S2 Ir2 C21 C25 -82.0(7) . . . . ?
N41 Ir2 C21 C22 -178.8(2) . . . . ?
C24 Ir2 C21 C22 80.4(2) . . . . ?
C23 Ir2 C21 C22 36.7(2) . . . . ?
C25 Ir2 C21 C22 116.8(3) . . . . ?
S1 Ir2 C21 C22 -78.1(2) . . . . ?
S2 Ir2 C21 C22 34.9(8) . . . . ?
N41 Ir2 C21 C26 -58.4(5) . . . . ?
C24 Ir2 C21 C26 -159.2(5) . . . . ?
C23 Ir2 C21 C26 157.1(5) . . . . ?
C25 Ir2 C21 C26 -122.7(5) . . . . ?
C22 Ir2 C21 C26 120.4(5) . . . . ?
S1 Ir2 C21 C26 42.3(5) . . . . ?
S2 Ir2 C21 C26 155.3(5) . . . . ?
C25 C21 C22 C23 1.6(4) . . . . ?
C26 C21 C22 C23 176.8(4) . . . . ?
Ir2 C21 C22 C23 -60.3(3) . . . . ?
C25 C21 C22 C27 -175.9(4) . . . . ?
C26 C21 C22 C27 -0.7(7) . . . . ?
Ir2 C21 C22 C27 122.2(4) . . . . ?
C25 C21 C22 Ir2 61.9(3) . . . . ?
C26 C21 C22 Ir2 -122.9(4) . . . . ?
N41 Ir2 C22 C23 121.8(4) . . . . ?
C24 Ir2 C22 C23 38.4(2) . . . . ?
C21 Ir2 C22 C23 118.9(3) . . . . ?
C25 Ir2 C22 C23 80.8(3) . . . . ?
S1 Ir2 C22 C23 -134.2(2) . . . . ?
S2 Ir2 C22 C23 -53.5(3) . . . . ?
N41 Ir2 C22 C21 2.9(5) . . . . ?
C24 Ir2 C22 C21 -80.5(2) . . . . ?
C23 Ir2 C22 C21 -118.9(3) . . . . ?
C25 Ir2 C22 C21 -38.0(2) . . . . ?
S1 Ir2 C22 C21 106.9(2) . . . . ?
S2 Ir2 C22 C21 -172.35(18) . . . . ?
N41 Ir2 C22 C27 -116.5(5) . . . . ?
C24 Ir2 C22 C27 160.0(5) . . . . ?
C23 Ir2 C22 C27 121.7(6) . . . . ?
C21 Ir2 C22 C27 -119.4(5) . . . . ?
C25 Ir2 C22 C27 -157.5(5) . . . . ?
S1 Ir2 C22 C27 -12.5(4) . . . . ?
S2 Ir2 C22 C27 68.2(5) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C27 C22 C23 C24 176.7(4) . . . . ?
Ir2 C22 C23 C24 -61.0(3) . . . . ?
C21 C22 C23 C28 -177.4(4) . . . . ?
C27 C22 C23 C28 0.1(7) . . . . ?
Ir2 C22 C23 C28 122.4(4) . . . . ?
C21 C22 C23 Ir2 60.3(3) . . . . ?
C27 C22 C23 Ir2 -122.3(4) . . . . ?
N41 Ir2 C23 C22 -146.8(3) . . . . ?
C24 Ir2 C23 C22 -117.8(3) . . . . ?
C21 Ir2 C23 C22 -37.4(2) . . . . ?
C25 Ir2 C23 C22 -80.1(3) . . . . ?
S1 Ir2 C23 C22 53.9(3) . . . . ?
S2 Ir2 C23 C22 142.3(2) . . . . ?
N41 Ir2 C23 C24 -29.1(4) . . . . ?
C21 Ir2 C23 C24 80.4(2) . . . . ?
C25 Ir2 C23 C24 37.6(2) . . . . ?
C22 Ir2 C23 C24 117.8(3) . . . . ?
S1 Ir2 C23 C24 171.64(19) . . . . ?
S2 Ir2 C23 C24 -99.9(2) . . . . ?
N41 Ir2 C23 C28 91.5(4) . . . . ?
C24 Ir2 C23 C28 120.5(5) . . . . ?
C21 Ir2 C23 C28 -159.1(4) . . . . ?
C25 Ir2 C23 C28 158.1(4) . . . . ?
C22 Ir2 C23 C28 -121.7(5) . . . . ?
S1 Ir2 C23 C28 -67.8(4) . . . . ?
S2 Ir2 C23 C28 20.6(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C28 C23 C24 C25 176.2(4) . . . . ?
Ir2 C23 C24 C25 -62.4(3) . . . . ?
C22 C23 C24 C29 -176.4(4) . . . . ?
C28 C23 C24 C29 0.2(6) . . . . ?
Ir2 C23 C24 C29 121.6(4) . . . . ?
C22 C23 C24 Ir2 61.9(3) . . . . ?
C28 C23 C24 Ir2 -121.4(4) . . . . ?
N41 Ir2 C24 C25 -79.0(2) . . . . ?
C23 Ir2 C24 C25 117.0(3) . . . . ?
C21 Ir2 C24 C25 36.7(2) . . . . ?
C22 Ir2 C24 C25 79.8(3) . . . . ?
S1 Ir2 C24 C25 98.4(3) . . . . ?
S2 Ir2 C24 C25 -150.7(2) . . . . ?
N41 Ir2 C24 C23 164.1(2) . . . . ?
C21 Ir2 C24 C23 -80.2(3) . . . . ?
C25 Ir2 C24 C23 -117.0(3) . . . . ?
C22 Ir2 C24 C23 -37.1(2) . . . . ?
S1 Ir2 C24 C23 -18.5(4) . . . . ?
S2 Ir2 C24 C23 92.4(2) . . . . ?
N41 Ir2 C24 C29 45.1(4) . . . . ?
C23 Ir2 C24 C29 -119.0(5) . . . . ?
C21 Ir2 C24 C29 160.8(4) . . . . ?
C25 Ir2 C24 C29 124.1(5) . . . . ?
C22 Ir2 C24 C29 -156.1(4) . . . . ?
S1 Ir2 C24 C29 -137.5(3) . . . . ?
S2 Ir2 C24 C29 -26.6(4) . . . . ?
C23 C24 C25 C21 1.5(4) . . . . ?
C29 C24 C25 C21 177.3(4) . . . . ?
Ir2 C24 C25 C21 -60.2(3) . . . . ?
C23 C24 C25 C30 -177.9(4) . . . . ?
C29 C24 C25 C30 -2.1(6) . . . . ?
Ir2 C24 C25 C30 120.4(4) . . . . ?
C23 C24 C25 Ir2 61.7(2) . . . . ?
C29 C24 C25 Ir2 -122.5(4) . . . . ?
C22 C21 C25 C24 -2.0(4) . . . . ?
C26 C21 C25 C24 -177.0(4) . . . . ?
Ir2 C21 C25 C24 60.0(3) . . . . ?
C22 C21 C25 C30 177.4(4) . . . . ?
C26 C21 C25 C30 2.4(7) . . . . ?
Ir2 C21 C25 C30 -120.6(4) . . . . ?
C22 C21 C25 Ir2 -61.9(3) . . . . ?
C26 C21 C25 Ir2 123.1(4) . . . . ?
N41 Ir2 C25 C24 111.8(2) . . . . ?
C23 Ir2 C25 C24 -38.8(2) . . . . ?
C21 Ir2 C25 C24 -119.6(3) . . . . ?
C22 Ir2 C25 C24 -81.2(3) . . . . ?
S1 Ir2 C25 C24 -142.23(19) . . . . ?
S2 Ir2 C25 C24 45.4(3) . . . . ?
N41 Ir2 C25 C21 -128.6(2) . . . . ?
C24 Ir2 C25 C21 119.6(3) . . . . ?
C23 Ir2 C25 C21 80.8(3) . . . . ?
C22 Ir2 C25 C21 38.4(2) . . . . ?
S1 Ir2 C25 C21 -22.6(3) . . . . ?
S2 Ir2 C25 C21 165.01(19) . . . . ?
N41 Ir2 C25 C30 -7.6(4) . . . . ?
C24 Ir2 C25 C30 -119.5(5) . . . . ?
C23 Ir2 C25 C30 -158.2(4) . . . . ?
C21 Ir2 C25 C30 120.9(5) . . . . ?
C22 Ir2 C25 C30 159.3(4) . . . . ?
S1 Ir2 C25 C30 98.3(4) . . . . ?
S2 Ir2 C25 C30 -74.0(4) . . . . ?
