#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006501.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006501
loop_
_publ_author_name
'Dahlenburg, L.'
'K\"uhnlein, M.'
_publ_section_title
;
Carbonylchloro[2-(diphenylphosphino)thiophenolato-P,S]hydrido(triphenylphosphine-P)iridium(III)--Dichloromethane
Solvate (4/1)
;
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 1190
_journal_page_last 1192
_journal_volume 53
_journal_year 1997
_chemical_formula_iupac
'[Ir H (Cl) (C18 H14 P S) (C18 H15 P) (C O)]0.25C H2 Cl2'
_chemical_formula_sum 'C37.25 H30.5 Cl1.5 Ir O P2 S'
_chemical_formula_weight 833.49
_chemical_name_systematic
;
Carbonylchloro[2-(diphenylphosphanyl)thiophenolato-P,S]hydridotriphenyl
phosphaneiridium(III)-Dichloromethane-(4:1)-Solvate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_audit_creation_method 'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha 90.00
_cell_angle_beta 96.940(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 13.8690(10)
_cell_length_b 12.606(2)
_cell_length_c 19.699(5)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 16
_cell_measurement_theta_min 10
_cell_volume 3418.8(11)
_computing_cell_refinement CAD-4-PC
_computing_data_collection 'CAD-4-PC (Enraf-Nonius, 1994)'
_computing_data_reduction 'MolEN (Fair, 1990)'
_computing_molecular_graphics 'XP (Siemens, 1990)'
_computing_publication_material SHELXL93
_computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\w/2\q scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.7107
_diffrn_reflns_av_R_equivalents 0.0200
_diffrn_reflns_av_sigmaI/netI 0.0402
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 6897
_diffrn_reflns_theta_max 25.97
_diffrn_reflns_theta_min 2.50
_diffrn_standards_decay_% <2
_diffrn_standards_interval_time 60
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 4.206
_exptl_absorpt_correction_T_max 0.992
_exptl_absorpt_correction_T_min 0.531
_exptl_absorpt_correction_type
;
empirical via \y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.619
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description columns
_exptl_crystal_F_000 1642
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.4
_exptl_crystal_size_min 0.2
_refine_diff_density_max 1.932
_refine_diff_density_min -1.941
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_all 1.068
_refine_ls_goodness_of_fit_obs 1.123
_refine_ls_hydrogen_treatment
;
mixed (C-H parameters constrained to parent site, Ir-H parameters refined)
;
_refine_ls_matrix_type full
_refine_ls_number_parameters 405
_refine_ls_number_reflns 6620
_refine_ls_number_restraints 3
_refine_ls_restrained_S_all 1.105
_refine_ls_restrained_S_obs 1.127
_refine_ls_R_factor_all 0.0846
_refine_ls_R_factor_obs 0.0555
_refine_ls_shift/esd_max 0.011
_refine_ls_shift/esd_mean 0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.09P)^2^+12.69P] with P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all 0.1672
_refine_ls_wR_factor_obs 0.1462
_reflns_number_observed 5010
_reflns_number_total 6693
_reflns_observed_criterion >2sigma(I)
_[local]_cod_data_source_file jz1186.cif
_[local]_cod_data_source_block kueh07
_[local]_cod_chemical_formula_sum_orig 'C37.25 H30.50 Cl1.50 Ir O P2 S'
_cod_database_code 2006501
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ir 0.0562(2) 0.0342(2) 0.0325(2) -0.0059(2) 0.00304(14) -0.00099(15)
Cl1 0.094(2) 0.060(2) 0.060(2) -0.0037(15) 0.0112(15) -0.0007(13)
Cl2 0.080(4) 0.055(3) 0.063(3) -0.012(3) 0.002(3) -0.003(3)
S 0.079(2) 0.0448(13) 0.0436(13) -0.0047(12) 0.0125(12) -0.0049(11)
P1 0.0496(12) 0.0362(12) 0.0345(11) -0.0056(10) 0.0042(9) -0.0012(9)
P2 0.0530(13) 0.0297(11) 0.0361(11) 0.0003(9) 0.0013(9) -0.0005(9)
O 0.158(11) 0.067(6) 0.086(8) -0.038(7) 0.033(7) 0.001(5)
C1 0.065(8) 0.035(6) 0.090(10) -0.002(6) 0.017(7) 0.006(6)
C2 0.048(5) 0.038(4) 0.046(5) 0.002(4) 0.011(4) 0.003(4)
C3 0.054(5) 0.052(5) 0.040(5) 0.007(4) 0.004(4) 0.006(4)
C4 0.060(6) 0.067(7) 0.047(6) 0.013(5) 0.012(5) 0.006(5)
C5 0.070(7) 0.072(7) 0.064(7) 0.007(6) 0.028(6) 0.017(6)
C6 0.075(7) 0.066(7) 0.073(8) -0.017(6) 0.015(6) 0.005(6)
C7 0.060(6) 0.052(6) 0.068(7) -0.013(5) 0.015(5) 0.000(5)
C8 0.050(5) 0.047(5) 0.042(5) -0.004(4) 0.004(4) -0.006(4)
C9 0.106(9) 0.054(6) 0.060(7) 0.004(6) -0.028(7) -0.011(5)
C10 0.160(15) 0.095(11) 0.071(9) 0.025(10) -0.059(10) -0.017(8)
C11 0.115(11) 0.088(10) 0.072(9) -0.009(9) -0.036(8) -0.032(8)
C12 0.113(10) 0.067(8) 0.076(8) -0.030(8) -0.004(8) -0.031(7)
C13 0.088(8) 0.055(6) 0.052(6) -0.011(6) -0.003(5) -0.008(5)
C14 0.066(6) 0.023(4) 0.032(4) -0.002(4) 0.005(4) -0.003(3)
C15 0.059(6) 0.051(5) 0.042(5) -0.002(5) 0.009(4) 0.003(4)
C16 0.087(8) 0.042(5) 0.063(7) 0.005(5) 0.008(6) 0.016(5)
C17 0.066(7) 0.043(6) 0.073(7) 0.014(5) -0.002(6) -0.005(5)
C18 0.070(7) 0.061(7) 0.076(8) 0.011(6) 0.019(6) -0.006(6)
C19 0.080(7) 0.050(6) 0.061(7) 0.003(5) 0.020(6) 0.012(5)
C20 0.051(5) 0.043(5) 0.039(5) -0.009(4) -0.003(4) 0.006(4)
C21 0.063(6) 0.051(6) 0.046(5) -0.012(5) 0.006(5) -0.001(4)
C22 0.059(6) 0.068(7) 0.062(7) 0.002(5) 0.016(5) 0.000(5)
C23 0.049(5) 0.081(8) 0.053(6) -0.013(6) -0.009(5) 0.010(6)
C24 0.074(7) 0.058(6) 0.055(6) -0.010(6) -0.007(5) -0.010(5)
C25 0.067(6) 0.036(5) 0.053(6) -0.011(4) -0.002(5) -0.003(4)
C26 0.061(6) 0.041(5) 0.038(5) 0.004(4) 0.002(4) -0.001(4)
C27 0.083(7) 0.043(5) 0.051(6) -0.005(5) 0.001(5) 0.013(5)
C28 0.086(8) 0.050(6) 0.071(8) -0.005(6) 0.005(6) 0.025(6)
C29 0.102(9) 0.076(8) 0.052(7) 0.007(7) -0.004(6) 0.031(6)
C30 0.125(11) 0.070(8) 0.048(6) -0.009(8) -0.023(7) 0.017(6)
C31 0.100(9) 0.048(6) 0.056(6) 0.001(6) -0.023(6) 0.008(5)
C32 0.056(5) 0.045(5) 0.041(5) -0.004(4) 0.008(4) -0.005(4)
C33 0.062(6) 0.056(7) 0.072(7) 0.007(5) 0.018(5) -0.006(5)
C34 0.081(8) 0.059(7) 0.102(11) -0.015(6) 0.029(8) -0.027(7)
C35 0.092(9) 0.078(9) 0.086(10) -0.028(7) 0.042(8) -0.039(8)
C36 0.098(9) 0.083(9) 0.046(6) -0.027(8) 0.011(6) -0.018(6)
C37 0.088(8) 0.063(7) 0.050(6) -0.005(6) 0.005(6) -0.013(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ir 0.70058(3) -0.07531(3) 0.89228(2) 0.04114(14) Uani d D 1 Ir
H 0.798(4) -0.121(8) 0.932(5) 0.06(3) Uiso d D 1 H
Cl1 0.6397(2) -0.0579(2) 1.0024(2) 0.0712(8) Uani d . 1 Cl
Cl2 0.9802(4) -0.5349(5) 0.9292(3) 0.0666(14) Uani d P 0.50 Cl
S 0.7779(2) -0.0859(2) 0.79230(13) 0.0555(6) Uani d . 1 S
P1 0.7655(2) 0.0935(2) 0.90528(11) 0.0402(5) Uani d . 1 P
P2 0.6482(2) -0.2533(2) 0.88558(11) 0.0399(5) Uani d . 1 P
O 0.5191(8) 0.0017(8) 0.8114(5) 0.102(3) Uani d D 1 O
C1 0.5850(8) -0.0253(9) 0.8400(7) 0.063(3) Uani d D 1 C
C2 0.8512(6) 0.1104(7) 0.8433(5) 0.043(2) Uani d . 1 C
C3 0.8511(7) 0.0291(8) 0.7932(5) 0.049(2) Uani d . 1 C
C4 0.9148(7) 0.0396(9) 0.7454(5) 0.058(3) Uani d . 1 C
H4 0.9164(7) -0.0121(9) 0.7119(5) 0.086 Uiso calc R 1 H
C5 0.9770(8) 0.1262(10) 0.7462(6) 0.067(3) Uani d . 1 C
H5 1.0191(8) 0.1320(10) 0.7131(6) 0.101 Uiso calc R 1 H
C6 0.9770(9) 0.2026(10) 0.7950(6) 0.071(3) Uani d . 1 C
H6 1.0196(9) 0.2597(10) 0.7959(6) 0.106 Uiso calc R 1 H
C7 0.9126(7) 0.1939(8) 0.8433(6) 0.059(3) Uani d . 1 C
H7 0.9115(7) 0.2465(8) 0.8763(6) 0.089 Uiso calc R 1 H
C8 0.8332(7) 0.1258(8) 0.9871(5) 0.047(2) Uani d . 1 C
C9 0.8820(10) 0.0485(9) 1.0259(6) 0.077(4) Uani d . 1 C
H9 0.8756(10) -0.0219(9) 1.0120(6) 0.115 Uiso calc R 1 H
C10 0.9412(14) 0.0735(12) 1.0860(8) 0.115(6) Uani d . 1 C
H10 0.9728(14) 0.0195(12) 1.1120(8) 0.172 Uiso calc R 1 H
C11 0.9532(11) 0.1747(12) 1.1068(7) 0.096(5) Uani d . 1 C
H11 0.9983(11) 0.1915(12) 1.1441(7) 0.143 Uiso calc R 1 H
C12 0.8990(11) 0.2525(11) 1.0727(7) 0.087(4) Uani d . 1 C
H12 0.9007(11) 0.3213(11) 1.0899(7) 0.130 Uiso calc R 1 H
C13 0.8402(9) 0.2278(9) 1.0113(6) 0.066(3) Uani d . 1 C
H13 0.8056(9) 0.2815(9) 0.9869(6) 0.099 Uiso calc R 1 H
C14 0.6769(7) 0.1988(6) 0.8891(4) 0.040(2) Uani d . 1 C
C15 0.6786(7) 0.2729(8) 0.8384(5) 0.050(2) Uani d . 1 C
H15 0.7305(7) 0.2743(8) 0.8125(5) 0.075 Uiso calc R 1 H
C16 0.6029(9) 0.3466(8) 0.8250(6) 0.064(3) Uani d . 1 C
H16 0.6043(9) 0.3956(8) 0.7898(6) 0.096 Uiso calc R 1 H
C17 0.5279(8) 0.3472(8) 0.8629(6) 0.061(3) Uani d . 1 C
H17 0.4792(8) 0.3979(8) 0.8546(6) 0.092 Uiso calc R 1 H
C18 0.5233(8) 0.2735(9) 0.9132(6) 0.069(3) Uani d . 1 C
H18 0.4707(8) 0.2728(9) 0.9384(6) 0.103 Uiso calc R 1 H
C19 0.5981(8) 0.1988(9) 0.9268(6) 0.063(3) Uani d . 1 C
H19 0.5952(8) 0.1490(9) 0.9613(6) 0.094 Uiso calc R 1 H
C20 0.5171(6) -0.2675(7) 0.8667(4) 0.045(2) Uani d . 1 C
C21 0.4564(7) -0.1965(8) 0.8965(5) 0.054(2) Uani d . 1 C
H21 0.4834(7) -0.1433(8) 0.9255(5) 0.080 Uiso calc R 1 H
C22 0.3572(8) -0.2053(9) 0.8827(6) 0.062(3) Uani d . 1 C
H22 0.3171(8) -0.1577(9) 0.9021(6) 0.093 Uiso calc R 1 H
C23 0.3168(8) -0.2855(10) 0.8399(5) 0.062(3) Uani d . 1 C
H23 0.2497(8) -0.2904(10) 0.8301(5) 0.094 Uiso calc R 1 H
C24 0.3757(8) -0.3582(9) 0.8117(6) 0.063(3) Uani d . 1 C
H24 0.3483(8) -0.4122(9) 0.7836(6) 0.095 Uiso calc R 1 H
C25 0.4756(7) -0.3495(7) 0.8260(5) 0.053(2) Uani d . 1 C
H25 0.5154(7) -0.3990(7) 0.8081(5) 0.079 Uiso calc R 1 H
C26 0.6798(7) -0.3312(7) 0.9637(5) 0.047(2) Uani d . 1 C
C27 0.6374(9) -0.4305(8) 0.9702(6) 0.060(3) Uani d . 1 C
H27 0.5937(9) -0.4574(8) 0.9349(6) 0.090 Uiso calc R 1 H
C28 0.6607(9) -0.4889(9) 1.0298(6) 0.070(3) Uani d . 1 C
H28 0.6323(9) -0.5550(9) 1.0341(6) 0.104 Uiso calc R 1 H
C29 0.7243(10) -0.4509(10) 1.0817(6) 0.077(4) Uani d . 1 C
H29 0.7394(10) -0.4913(10) 1.1211(6) 0.116 Uiso calc R 1 H
C30 0.7666(11) -0.3529(10) 1.0767(6) 0.083(4) Uani d . 1 C
H30 0.8095(11) -0.3270(10) 1.1128(6) 0.125 Uiso calc R 1 H
C31 0.7453(9) -0.2916(9) 1.0170(6) 0.071(3) Uani d . 1 C
H31 0.7744(9) -0.2258(9) 1.0132(6) 0.106 Uiso calc R 1 H
C32 0.6947(7) -0.3311(7) 0.8175(5) 0.047(2) Uani d . 1 C
C33 0.7594(8) -0.4132(8) 0.8318(6) 0.063(3) Uani d . 1 C
H33 0.7822(8) -0.4300(8) 0.8769(6) 0.094 Uiso calc R 1 H
C34 0.7906(10) -0.4714(10) 0.7774(8) 0.079(4) Uani d . 1 C
H34 0.8325(10) -0.5287(10) 0.7866(8) 0.119 Uiso calc R 1 H
C35 0.7597(11) -0.4443(11) 0.7114(8) 0.083(4) Uani d . 1 C
H35 0.7828(11) -0.4813(11) 0.6758(8) 0.124 Uiso calc R 1 H
C36 0.6947(10) -0.3625(11) 0.6968(6) 0.075(4) Uani d . 1 C
H36 0.6726(10) -0.3460(11) 0.6516(6) 0.113 Uiso calc R 1 H
C37 0.6620(9) -0.3046(9) 0.7495(6) 0.067(3) Uani d . 1 C
H37 0.6188(9) -0.2487(9) 0.7398(6) 0.101 Uiso calc R 1 H
C38 0.945(3) -0.463(4) 0.990(2) 0.067(12) Uiso d P 0.25 C
H38A 0.880(3) -0.485(4) 0.997(2) 0.101 Uiso calc PR 0.25 H
H38B 0.941(3) -0.390(4) 0.974(2) 0.101 Uiso calc PR 0.25 H
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ir P1 . . 92.6(4) yes
C1 Ir S . . 90.3(4) yes
P1 Ir S . . 86.23(8) yes
C1 Ir P2 . . 92.9(4) yes
P1 Ir P2 . . 174.43(8) yes
S Ir P2 . . 93.88(8) yes
C1 Ir Cl1 . . 95.3(4) yes
P1 Ir Cl1 . . 89.48(9) yes
S Ir Cl1 . . 173.11(10) yes
P2 Ir Cl1 . . 89.87(9) yes
C1 Ir H . . 176(4) yes
P1 Ir H . . 89(4) yes
S Ir H . . 87(4) yes
P2 Ir H . . 85(4) yes
Cl1 Ir H . . 88(4) yes
C38 Cl2 C38 . 3_747 63.(3) ?
C3 S Ir . . 105.3(3) ?
C14 P1 C8 . . 105.1(4) ?
C14 P1 C2 . . 106.3(4) ?
C8 P1 C2 . . 105.1(4) ?
C14 P1 Ir . . 114.1(3) ?
C8 P1 Ir . . 117.3(3) ?
C2 P1 Ir . . 108.1(3) ?
C20 P2 C26 . . 104.5(4) ?
C20 P2 C32 . . 103.2(4) ?
C26 P2 C32 . . 104.8(4) ?
C20 P2 Ir . . 113.5(3) ?
C26 P2 Ir . . 114.9(3) ?
C32 P2 Ir . . 114.5(3) ?
O C1 Ir . . 178.7(12) yes
C7 C2 C3 . . 120.5(9) ?
C7 C2 P1 . . 123.6(8) ?
C3 C2 P1 . . 115.8(7) ?
C4 C3 C2 . . 117.4(9) ?
C4 C3 S . . 119.2(8) ?
C2 C3 S . . 123.4(7) ?
C3 C4 C5 . . 121.1(11) ?
C3 C4 H4 . . 119.5(7) ?
C5 C4 H4 . . 119.4(6) ?
C6 C5 C4 . . 120.8(10) ?
C6 C5 H5 . . 119.6(7) ?
C4 C5 H5 . . 119.6(6) ?
C5 C6 C7 . . 119.0(11) ?
C5 C6 H6 . . 120.5(7) ?
C7 C6 H6 . . 120.5(7) ?
C2 C7 C6 . . 121.3(11) ?
C2 C7 H7 . . 119.4(6) ?
C6 C7 H7 . . 119.4(7) ?
C9 C8 C13 . . 117.7(10) ?
C9 C8 P1 . . 120.4(8) ?
C13 C8 P1 . . 121.9(8) ?
C8 C9 C10 . . 121.0(11) ?
C8 C9 H9 . . 119.5(6) ?
C10 C9 H9 . . 119.5(8) ?
C11 C10 C9 . . 120.8(13) ?
C11 C10 H10 . . 119.6(8) ?
C9 C10 H10 . . 119.6(8) ?
C10 C11 C12 . . 119.5(12) ?
C10 C11 H11 . . 120.3(8) ?
C12 C11 H11 . . 120.3(7) ?
C11 C12 C13 . . 119.5(12) ?
C11 C12 H12 . . 120.3(7) ?
C13 C12 H12 . . 120.3(8) ?
C8 C13 C12 . . 121.0(11) ?
C8 C13 H13 . . 119.5(6) ?
C12 C13 H13 . . 119.5(8) ?
C15 C14 C19 . . 118.2(9) ?
C15 C14 P1 . . 123.8(7) ?
C19 C14 P1 . . 117.7(7) ?
C14 C15 C16 . . 120.6(9) ?
C14 C15 H15 . . 119.7(6) ?
C16 C15 H15 . . 119.7(6) ?
C17 C16 C15 . . 120.6(10) ?
C17 C16 H16 . . 119.7(6) ?
C15 C16 H16 . . 119.7(6) ?
C16 C17 C18 . . 120.2(10) ?
C16 C17 H17 . . 119.9(6) ?
C18 C17 H17 . . 119.9(7) ?
C17 C18 C19 . . 119.8(10) ?
C17 C18 H18 . . 120.1(7) ?
C19 C18 H18 . . 120.1(7) ?
C14 C19 C18 . . 120.5(10) ?
C14 C19 H19 . . 119.7(6) ?
C18 C19 H19 . . 119.7(7) ?
C25 C20 C21 . . 119.2(9) ?
C25 C20 P2 . . 121.6(8) ?
C21 C20 P2 . . 119.1(7) ?
C22 C21 C20 . . 120.2(9) ?
C22 C21 H21 . . 119.9(6) ?
C20 C21 H21 . . 119.9(5) ?
C21 C22 C23 . . 119.9(10) ?
C21 C22 H22 . . 120.0(6) ?
C23 C22 H22 . . 120.0(6) ?
C24 C23 C22 . . 120.6(10) ?
C24 C23 H23 . . 119.7(6) ?
C22 C23 H23 . . 119.7(7) ?
C23 C24 C25 . . 119.3(10) ?
C23 C24 H24 . . 120.3(6) ?
C25 C24 H24 . . 120.3(6) ?
C24 C25 C20 . . 120.7(10) ?
C24 C25 H25 . . 119.7(6) ?
C20 C25 H25 . . 119.7(6) ?
C27 C26 C31 . . 119.6(9) ?
C27 C26 P2 . . 119.8(7) ?
C31 C26 P2 . . 120.6(8) ?
C28 C27 C26 . . 119.7(11) ?
C28 C27 H27 . . 120.1(7) ?
C26 C27 H27 . . 120.2(6) ?
C29 C28 C27 . . 120.9(11) ?
C29 C28 H28 . . 119.5(7) ?
C27 C28 H28 . . 119.6(7) ?
C28 C29 C30 . . 120.5(10) ?
C28 C29 H29 . . 119.8(7) ?
C30 C29 H29 . . 119.7(7) ?
C29 C30 C31 . . 120.3(11) ?
C29 C30 H30 . . 119.9(7) ?
C31 C30 H30 . . 119.9(7) ?
C26 C31 C30 . . 119.0(11) ?
C26 C31 H31 . . 120.5(6) ?
C30 C31 H31 . . 120.5(7) ?
C33 C32 C37 . . 120.1(10) ?
C33 C32 P2 . . 122.0(8) ?
C37 C32 P2 . . 117.9(8) ?
C32 C33 C34 . . 119.3(12) ?
C32 C33 H33 . . 120.4(6) ?
C34 C33 H33 . . 120.3(8) ?
C35 C34 C33 . . 120.3(13) ?
C35 C34 H34 . . 119.9(8) ?
C33 C34 H34 . . 119.8(9) ?
C34 C35 C36 . . 120.6(12) ?
C34 C35 H35 . . 119.6(8) ?
C36 C35 H35 . . 119.7(8) ?
C35 C36 C37 . . 120.2(12) ?
C35 C36 H36 . . 119.9(8) ?
C37 C36 H36 . . 119.9(8) ?
C36 C37 C32 . . 119.5(12) ?
C36 C37 H37 . . 120.3(8) ?
C32 C37 H37 . . 120.3(6) ?
Cl2 C38 Cl2 . 3_747 117.(3) ?
Cl2 C38 H38A . . 108.0(16) ?
Cl2 C38 H38A 3_747 . 107.9(15) ?
Cl2 C38 H38B . . 108.2(17) ?
Cl2 C38 H38B 3_747 . 108.1(16) ?
H38A C38 H38B . . 107.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir C1 . 1.904(10) yes
Ir P1 . 2.313(2) yes
Ir S . 2.357(3) yes
Ir P2 . 2.357(2) yes
Ir Cl1 . 2.431(3) yes
Ir H . 1.59(3) yes
Cl2 C38 . 1.63(5) ?
Cl2 C38 3_747 1.79(5) ?
S C3 . 1.769(11) ?
P1 C14 . 1.811(9) ?
P1 C8 . 1.811(9) ?
P1 C2 . 1.816(9) ?
P2 C20 . 1.819(9) ?
P2 C26 . 1.833(9) ?
P2 C32 . 1.840(9) ?
O C1 . 1.071(10) ?
C2 C7 . 1.355(13) ?
C2 C3 . 1.422(14) ?
C3 C4 . 1.374(13) ?
C4 C5 . 1.39(2) ?
C4 H4 . 0.93 ?
C5 C6 . 1.36(2) ?
C5 H5 . 0.93 ?
C6 C7 . 1.385(15) ?
C6 H6 . 0.93 ?
C7 H7 . 0.93 ?
C8 C9 . 1.367(15) ?
C8 C13 . 1.370(14) ?
C9 C10 . 1.39(2) ?
C9 H9 . 0.93 ?
C10 C11 . 1.34(2) ?
C10 H10 . 0.93 ?
C11 C12 . 1.36(2) ?
C11 H11 . 0.93 ?
C12 C13 . 1.41(2) ?
C12 H12 . 0.93 ?
C13 H13 . 0.93 ?
C14 C15 . 1.370(12) ?
C14 C19 . 1.393(13) ?
C15 C16 . 1.404(14) ?
C15 H15 . 0.93 ?
C16 C17 . 1.35(2) ?
C16 H16 . 0.93 ?
C17 C18 . 1.37(2) ?
C17 H17 . 0.93 ?
C18 C19 . 1.403(15) ?
C18 H18 . 0.93 ?
C19 H19 . 0.93 ?
C20 C25 . 1.390(12) ?
C20 C21 . 1.404(14) ?
C21 C22 . 1.375(14) ?
C21 H21 . 0.93 ?
C22 C23 . 1.39(2) ?
C22 H22 . 0.93 ?
C23 C24 . 1.39(2) ?
C23 H23 . 0.93 ?
C24 C25 . 1.385(14) ?
C24 H24 . 0.93 ?
C25 H25 . 0.93 ?
C26 C27 . 1.396(13) ?
C26 C31 . 1.395(14) ?
C27 C28 . 1.390(14) ?
C27 H27 . 0.93 ?
C28 C29 . 1.35(2) ?
C28 H28 . 0.93 ?
C29 C30 . 1.38(2) ?
C29 H29 . 0.93 ?
C30 C31 . 1.408(15) ?
C30 H30 . 0.93 ?
C31 H31 . 0.93 ?
C32 C33 . 1.376(14) ?
C32 C37 . 1.402(14) ?
C33 C34 . 1.41(2) ?
C33 H33 . 0.93 ?
C34 C35 . 1.36(2) ?
C34 H34 . 0.93 ?
C35 C36 . 1.38(2) ?
C35 H35 . 0.93 ?
C36 C37 . 1.39(2) ?
C36 H36 . 0.93 ?
C37 H37 . 0.93 ?
C38 Cl2 3_747 1.79(5) ?
C38 H38A . 0.97 ?
C38 H38B . 0.97 ?