#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:48:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178535 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/41/4064194.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_4064194
loop_
_publ_author_name
'Diebolt, Olivier'
'Fortman, George C.'
'Clavier, Hervé'
'Slawin, Alexandra M. Z.'
'Escudero-Adán, Eduardo C.'
'Benet-Buchholz, Jordi'
'Nolan, Steven P.'
_publ_section_title
;
 Steric and Electronic Parameters Characterizing Bulky and Electron-Rich
 Dialkylbiarylphosphines
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1668
_journal_paper_doi               10.1021/om101174x
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C35 H49 Cl Ir O P'
_chemical_formula_weight         744.36
_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                97.4660(10)
_cell_angle_beta                 99.5490(10)
_cell_angle_gamma                99.5550(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7647(2)
_cell_length_b                   9.8404(2)
_cell_length_c                   16.6899(3)
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.20
_cell_measurement_theta_min      3.66
_cell_volume                     1538.96(5)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36021
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         39.30
_diffrn_reflns_theta_min         3.66
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    4.503
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.444
_refine_diff_density_min         -2.592
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         15721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0314P)²+0.5384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                15064
_reflns_number_total             15721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101174x_si_002.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064194
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
C1 C 0.67934(12) 0.35808(12) 0.37122(7) 0.01039(16) Uani 1 1 d . . .
H1 H 0.6475 0.2544 0.3573 0.012 Uiso 1 1 calc R . .
Cl1 Cl 0.80932(4) 0.15263(3) 0.233537(19) 0.01493(5) Uani 1 1 d . . .
Ir1 Ir 0.692877(4) 0.299437(4) 0.156367(2) 0.00970(2) Uani 1 1 d . . .
P1 P 0.63750(3) 0.42543(3) 0.272928(18) 0.00892(5) Uani 1 1 d . . .
C2 C 0.60246(13) 0.40537(13) 0.44007(7) 0.01180(17) Uani 1 1 d . . .
H2A H 0.6361 0.5066 0.4602 0.014 Uiso 1 1 calc R . .
H2B H 0.4995 0.3893 0.4182 0.014 Uiso 1 1 calc R . .
C3 C 0.63057(15) 0.32389(15) 0.51153(8) 0.0151(2) Uani 1 1 d . . .
H3A H 0.5849 0.3590 0.5566 0.018 Uiso 1 1 calc R . .
H3B H 0.5880 0.2239 0.4926 0.018 Uiso 1 1 calc R . .
C4 C 0.78908(15) 0.33854(15) 0.54414(8) 0.0160(2) Uani 1 1 d . . .
H4A H 0.8293 0.4364 0.5702 0.019 Uiso 1 1 calc R . .
H4B H 0.8036 0.2782 0.5867 0.019 Uiso 1 1 calc R . .
C5 C 0.86632(14) 0.29745(14) 0.47488(8) 0.01448(19) Uani 1 1 d . . .
H5A H 0.9692 0.3135 0.4970 0.017 Uiso 1 1 calc R . .
H5B H 0.8336 0.1968 0.4529 0.017 Uiso 1 1 calc R . .
C6 C 0.83904(13) 0.38244(13) 0.40544(7) 0.01231(17) Uani 1 1 d . . .
H6A H 0.8891 0.3538 0.3610 0.015 Uiso 1 1 calc R . .
H6B H 0.8755 0.4829 0.4266 0.015 Uiso 1 1 calc R . .
C7 C 0.72915(13) 0.61054(13) 0.28799(8) 0.01218(17) Uani 1 1 d . . .
H7 H 0.6807 0.6504 0.2414 0.015 Uiso 1 1 calc R . .
C8 C 0.71765(15) 0.70483(13) 0.36616(8) 0.01381(18) Uani 1 1 d . . .
H8A H 0.7694 0.6750 0.4150 0.017 Uiso 1 1 calc R . .
H8B H 0.6171 0.6959 0.3712 0.017 Uiso 1 1 calc R . .
C9 C 0.77950(17) 0.85766(14) 0.36347(10) 0.0191(2) Uani 1 1 d . . .
H9A H 0.7222 0.8898 0.3176 0.023 Uiso 1 1 calc R . .
H9B H 0.7749 0.9165 0.4154 0.023 Uiso 1 1 calc R . .
C10 C 0.93319(17) 0.87490(16) 0.35183(11) 0.0230(3) Uani 1 1 d . . .
H10A H 0.9680 0.9729 0.3461 0.028 Uiso 1 1 calc R . .
H10B H 0.9927 0.8541 0.4011 0.028 Uiso 1 1 calc R . .
C11 C 0.94663(17) 0.77779(18) 0.27580(11) 0.0225(3) Uani 1 1 d . . .
H11A H 1.0478 0.7862 0.2723 0.027 Uiso 1 1 calc R . .
H11B H 0.8974 0.8071 0.2260 0.027 Uiso 1 1 calc R . .
C12 C 0.88405(15) 0.62514(15) 0.27735(9) 0.0168(2) Uani 1 1 d . . .
H12A H 0.9398 0.5918 0.3234 0.020 Uiso 1 1 calc R . .
H12B H 0.8891 0.5668 0.2253 0.020 Uiso 1 1 calc R . .
C13 C 0.44768(13) 0.43636(12) 0.25830(7) 0.01046(16) Uani 1 1 d . . .
C14 C 0.40677(14) 0.55825(14) 0.23509(8) 0.01382(18) Uani 1 1 d . . .
H14 H 0.4781 0.6356 0.2334 0.017 Uiso 1 1 calc R . .
C15 C 0.26573(16) 0.56968(16) 0.21459(9) 0.0177(2) Uani 1 1 d . . .
H15 H 0.2419 0.6539 0.1995 0.021 Uiso 1 1 calc R . .
C16 C 0.16032(16) 0.45784(17) 0.21620(10) 0.0201(2) Uani 1 1 d . . .
H16 H 0.0636 0.4638 0.2013 0.024 Uiso 1 1 calc R . .
C17 C 0.19746(14) 0.33682(15) 0.23987(9) 0.0170(2) Uani 1 1 d . . .
H17 H 0.1247 0.2608 0.2418 0.020 Uiso 1 1 calc R . .
C18 C 0.33892(13) 0.32328(13) 0.26108(7) 0.01172(17) Uani 1 1 d . . .
C19 C 0.36345(14) 0.18694(13) 0.28459(8) 0.01197(17) Uani 1 1 d . . .
C20 C 0.31031(15) 0.13799(14) 0.35143(8) 0.0154(2) Uani 1 1 d . . .
C21 C 0.33436(19) 0.00891(15) 0.37030(9) 0.0200(2) Uani 1 1 d . . .
H21 H 0.3008 -0.0241 0.4159 0.024 Uiso 1 1 calc R . .
C22 C 0.40621(18) -0.07270(15) 0.32414(9) 0.0194(2) Uani 1 1 d . . .
H22 H 0.4217 -0.1601 0.3383 0.023 Uiso 1 1 calc R . .
C23 C 0.45519(16) -0.02552(15) 0.25703(9) 0.0166(2) Uani 1 1 d . . .
H23 H 0.5033 -0.0810 0.2247 0.020 Uiso 1 1 calc R . .
C24 C 0.43327(14) 0.10330(13) 0.23770(8) 0.01307(18) Uani 1 1 d . . .
H24 H 0.4664 0.1351 0.1917 0.016 Uiso 1 1 calc R . .
C25 C 0.2287(2) 0.21940(16) 0.40382(11) 0.0228(3) Uani 1 1 d . . .
H25A H 0.1275 0.1939 0.3799 0.034 Uiso 1 1 calc R . .
H25B H 0.2612 0.3197 0.4057 0.034 Uiso 1 1 calc R . .
H25C H 0.2448 0.1972 0.4598 0.034 Uiso 1 1 calc R . .
C26 C 0.64513(18) 0.45246(15) 0.08230(8) 0.0177(2) Uani 1 1 d . . .
H26 H 0.6389 0.5436 0.1145 0.021 Uiso 1 1 calc R . .
C27 C 0.52403(16) 0.34608(16) 0.07470(8) 0.0165(2) Uani 1 1 d . . .
H27 H 0.4484 0.3768 0.1024 0.020 Uiso 1 1 calc R . .
C28 C 0.46818(17) 0.23134(17) 0.00080(9) 0.0195(2) Uani 1 1 d . . .
H28A H 0.4213 0.2715 -0.0453 0.023 Uiso 1 1 calc R . .
H28B H 0.3961 0.1598 0.0150 0.023 Uiso 1 1 calc R . .
C29 C 0.58524(18) 0.16098(17) -0.02735(9) 0.0184(2) Uani 1 1 d . . .
H29A H 0.5438 0.0640 -0.0547 0.022 Uiso 1 1 calc R . .
H29B H 0.6257 0.2119 -0.0680 0.022 Uiso 1 1 calc R . .
C30 C 0.70244(16) 0.15899(14) 0.04460(8) 0.0151(2) Uani 1 1 d . . .
H30 H 0.7162 0.0634 0.0539 0.018 Uiso 1 1 calc R . .
C31 C 0.82553(16) 0.26138(15) 0.06705(8) 0.0162(2) Uani 1 1 d . . .
H31 H 0.9119 0.2256 0.0891 0.019 Uiso 1 1 calc R . .
C32 C 0.85545(19) 0.38733(18) 0.02504(9) 0.0219(3) Uani 1 1 d . . .
H32A H 0.8757 0.3565 -0.0299 0.026 Uiso 1 1 calc R . .
H32B H 0.9411 0.4517 0.0577 0.026 Uiso 1 1 calc R . .
C33 C 0.7324(2) 0.46668(17) 0.01475(9) 0.0227(3) Uani 1 1 d . . .
H33A H 0.7707 0.5668 0.0159 0.027 Uiso 1 1 calc R . .
H33B H 0.6702 0.4303 -0.0396 0.027 Uiso 1 1 calc R . .
O1S O 1.0000 1.0000 0.0000 0.0208(3) Uani 1 2 d S . .
C1S C 1.0159(3) 1.0842(3) -0.05478(18) 0.0196(5) Uani 0.50 1 d P A -1
O2S O 1.1066(4) 1.1851(3) -0.04852(19) 0.0355(7) Uani 0.50 1 d P A -1
C2S C 0.9300(6) 1.0475(6) -0.1368(3) 0.0236(8) Uani 0.50 1 d P A -1
H2SA H 0.9553 1.1206 -0.1693 0.035 Uiso 0.50 1 calc PR A -1
H2SB H 0.8298 1.0384 -0.1332 0.035 Uiso 0.50 1 calc PR A -1
H2SC H 0.9468 0.9585 -0.1634 0.035 Uiso 0.50 1 calc PR A -1
C3S C 1.1180(3) 1.0380(3) 0.07532(18) 0.0189(5) Uani 0.50 1 d P A -1
H3SA H 1.2091 1.0322 0.0578 0.023 Uiso 0.50 1 calc PR A -1
H3SB H 1.1227 1.1360 0.1004 0.023 Uiso 0.50 1 calc PR A -1
C4S C 1.1034(6) 0.9650(7) 0.1260(3) 0.0277(9) Uani 0.50 1 d P A -1
H4SA H 1.1832 0.9943 0.1726 0.042 Uiso 0.50 1 calc PR A -1
H4SB H 1.1001 0.8679 0.1020 0.042 Uiso 0.50 1 calc PR A -1
H4SC H 1.0150 0.9726 0.1452 0.042 Uiso 0.50 1 calc PR A -1
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'
P P 0.1023 0.0942 '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'
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
C6 C1 C2 109.54(10) . .
C6 C1 P1 112.80(7) . .
C2 C1 P1 116.69(8) . .
C27 Ir1 C26 39.11(6) . .
C27 Ir1 C31 97.15(5) . .
C26 Ir1 C31 81.23(5) . .
C27 Ir1 C30 80.74(5) . .
C26 Ir1 C30 89.16(5) . .
C31 Ir1 C30 37.32(6) . .
C27 Ir1 P1 93.42(4) . .
C26 Ir1 P1 92.24(4) . .
C31 Ir1 P1 153.73(4) . .
C30 Ir1 P1 168.87(4) . .
C27 Ir1 Cl1 154.44(4) . .
C26 Ir1 Cl1 164.28(5) . .
C31 Ir1 Cl1 87.06(4) . .
C30 Ir1 Cl1 87.83(4) . .
P1 Ir1 Cl1 93.682(10) . .
C13 P1 C7 103.66(5) . .
C13 P1 C1 106.27(5) . .
C7 P1 C1 108.28(6) . .
C13 P1 Ir1 112.07(4) . .
C7 P1 Ir1 109.70(4) . .
C1 P1 Ir1 116.07(4) . .
C3 C2 C1 110.19(10) . .
C4 C3 C2 111.53(10) . .
C5 C4 C3 111.18(11) . .
C6 C5 C4 110.97(10) . .
C5 C6 C1 109.49(10) . .
C8 C7 C12 110.70(11) . .
C8 C7 P1 116.89(8) . .
C12 C7 P1 112.51(9) . .
C7 C8 C9 110.51(10) . .
C10 C9 C8 111.19(12) . .
C11 C10 C9 111.12(13) . .
C10 C11 C12 112.29(12) . .
C11 C12 C7 110.21(12) . .
C14 C13 C18 117.49(11) . .
C14 C13 P1 118.65(9) . .
C18 C13 P1 123.55(9) . .
C15 C14 C13 122.40(13) . .
C16 C15 C14 119.65(13) . .
C15 C16 C17 119.25(13) . .
C16 C17 C18 122.02(13) . .
C17 C18 C13 119.17(11) . .
C17 C18 C19 116.31(11) . .
C13 C18 C19 124.52(11) . .
C24 C19 C20 119.45(11) . .
C24 C19 C18 119.88(10) . .
C20 C19 C18 120.59(11) . .
C21 C20 C19 118.44(12) . .
C21 C20 C25 118.48(12) . .
C19 C20 C25 123.08(12) . .
C22 C21 C20 121.71(12) . .
C21 C22 C23 119.59(13) . .
C24 C23 C22 119.53(12) . .
C23 C24 C19 121.24(11) . .
C27 C26 C33 123.26(13) . .
C27 C26 Ir1 69.70(7) . .
C33 C26 Ir1 114.21(10) . .
C26 C27 C28 124.71(12) . .
C26 C27 Ir1 71.19(8) . .
C28 C27 Ir1 112.14(9) . .
C27 C28 C29 112.71(13) . .
C30 C29 C28 111.62(11) . .
C31 C30 C29 122.84(12) . .
C31 C30 Ir1 70.17(8) . .
C29 C30 Ir1 112.85(9) . .
C30 C31 C32 124.43(14) . .
C30 C31 Ir1 72.52(7) . .
C32 C31 Ir1 110.35(9) . .
C31 C32 C33 113.17(12) . .
C26 C33 C32 112.17(11) . .
C1S O1S C1S 180.0(2) . 2_775
C1S O1S C3S 112.80(18) . .
C1S O1S C3S 67.20(18) 2_775 .
C1S O1S C3S 67.20(18) . 2_775
C1S O1S C3S 112.80(18) 2_775 2_775
C3S O1S C3S 179.999(1) . 2_775
O2S C1S O1S 127.2(3) . .
O2S C1S C2S 112.3(3) . .
O1S C1S C2S 120.0(3) . .
C4S C3S O1S 113.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.5363(17) .
C1 C2 1.5374(16) .
C1 P1 1.8567(11) .
Cl1 Ir1 2.3625(3) .
Ir1 C27 2.1107(13) .
Ir1 C26 2.1303(12) .
Ir1 C31 2.1673(12) .
Ir1 C30 2.1975(13) .
Ir1 P1 2.3577(3) .
P1 C13 1.8519(12) .
P1 C7 1.8567(13) .
C2 C3 1.5341(16) .
C3 C4 1.529(2) .
C4 C5 1.5289(19) .
C5 C6 1.5289(16) .
C7 C8 1.5311(18) .
C7 C12 1.5374(18) .
C8 C9 1.5341(18) .
C9 C10 1.530(2) .
C10 C11 1.524(3) .
C11 C12 1.530(2) .
C13 C14 1.4060(16) .
C13 C18 1.4161(17) .
C14 C15 1.3898(19) .
C15 C16 1.383(2) .
C16 C17 1.387(2) .
C17 C18 1.4009(18) .
C18 C19 1.4911(17) .
C19 C24 1.3967(17) .
C19 C20 1.4123(17) .
C20 C21 1.395(2) .
C20 C25 1.517(2) .
C21 C22 1.392(2) .
C22 C23 1.392(2) .
C23 C24 1.3893(18) .
C26 C27 1.420(2) .
C26 C33 1.529(2) .
C27 C28 1.518(2) .
C28 C29 1.537(2) .
C29 C30 1.520(2) .
C30 C31 1.397(2) .
C31 C32 1.5122(19) .
C32 C33 1.536(3) .
O1S C1S 1.322(3) .
O1S C1S 1.322(3) 2_775
O1S C3S 1.517(3) .
O1S C3S 1.517(3) 2_775
C1S O2S 1.197(4) .
C1S C2S 1.448(7) .
C3S C4S 1.190(6) .
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
C6 C1 P1 C13 -163.25(9) .
C2 C1 P1 C13 -35.12(11) .
C6 C1 P1 C7 -52.42(10) .
C2 C1 P1 C7 75.70(10) .
C6 C1 P1 Ir1 71.41(9) .
C2 C1 P1 Ir1 -160.46(8) .
C27 Ir1 P1 C13 26.22(6) .
C26 Ir1 P1 C13 65.36(6) .
C31 Ir1 P1 C13 139.97(9) .
C30 Ir1 P1 C13 -31.71(18) .
Cl1 Ir1 P1 C13 -129.21(4) .
C27 Ir1 P1 C7 -88.35(6) .
C26 Ir1 P1 C7 -49.21(6) .
C31 Ir1 P1 C7 25.40(10) .
C30 Ir1 P1 C7 -146.28(18) .
Cl1 Ir1 P1 C7 116.22(4) .
C27 Ir1 P1 C1 148.54(6) .
C26 Ir1 P1 C1 -172.31(6) .
C31 Ir1 P1 C1 -97.71(9) .
C30 Ir1 P1 C1 90.62(18) .
Cl1 Ir1 P1 C1 -6.88(4) .
C6 C1 C2 C3 -59.01(13) .
P1 C1 C2 C3 171.30(9) .
C1 C2 C3 C4 55.91(15) .
C2 C3 C4 C5 -54.07(15) .
C3 C4 C5 C6 55.63(15) .
C4 C5 C6 C1 -58.90(14) .
C2 C1 C6 C5 60.49(13) .
P1 C1 C6 C5 -167.74(9) .
C13 P1 C7 C8 66.30(10) .
C1 P1 C7 C8 -46.27(11) .
Ir1 P1 C7 C8 -173.85(8) .
C13 P1 C7 C12 -163.97(9) .
C1 P1 C7 C12 83.45(10) .
Ir1 P1 C7 C12 -44.13(10) .
C12 C7 C8 C9 57.76(14) .
P1 C7 C8 C9 -171.67(10) .
C7 C8 C9 C10 -56.69(16) .
C8 C9 C10 C11 54.81(16) .
C9 C10 C11 C12 -54.61(16) .
C10 C11 C12 C7 55.44(17) .
C8 C7 C12 C11 -56.77(14) .
P1 C7 C12 C11 170.40(10) .
C7 P1 C13 C14 19.78(11) .
C1 P1 C13 C14 133.81(10) .
Ir1 P1 C13 C14 -98.44(10) .
C7 P1 C13 C18 -166.82(10) .
C1 P1 C13 C18 -52.79(11) .
Ir1 P1 C13 C18 74.97(10) .
C18 C13 C14 C15 -0.60(18) .
P1 C13 C14 C15 173.21(11) .
C13 C14 C15 C16 -0.4(2) .
C14 C15 C16 C17 1.2(2) .
C15 C16 C17 C18 -1.0(2) .
C16 C17 C18 C13 0.0(2) .
C16 C17 C18 C19 -179.45(13) .
C14 C13 C18 C17 0.82(17) .
P1 C13 C18 C17 -172.65(10) .
C14 C13 C18 C19 -179.82(11) .
P1 C13 C18 C19 6.71(17) .
C17 C18 C19 C24 117.83(14) .
C13 C18 C19 C24 -61.55(18) .
C17 C18 C19 C20 -58.90(18) .
C13 C18 C19 C20 121.73(14) .
C24 C19 C20 C21 2.4(2) .
C18 C19 C20 C21 179.13(13) .
C24 C19 C20 C25 -177.81(15) .
C18 C19 C20 C25 -1.1(2) .
C19 C20 C21 C22 -1.3(2) .
C25 C20 C21 C22 178.88(16) .
C20 C21 C22 C23 -0.3(3) .
C21 C22 C23 C24 0.8(2) .
C22 C23 C24 C19 0.3(2) .
C20 C19 C24 C23 -1.9(2) .
C18 C19 C24 C23 -178.69(13) .
C31 Ir1 C26 C27 112.92(8) .
C30 Ir1 C26 C27 76.29(8) .
P1 Ir1 C26 C27 -92.67(7) .
Cl1 Ir1 C26 C27 155.23(12) .
C27 Ir1 C26 C33 -118.35(15) .
C31 Ir1 C26 C33 -5.43(12) .
C30 Ir1 C26 C33 -42.06(12) .
P1 Ir1 C26 C33 148.99(12) .
Cl1 Ir1 C26 C33 36.9(2) .
C33 C26 C27 C28 1.9(2) .
Ir1 C26 C27 C28 -104.38(13) .
C33 C26 C27 Ir1 106.27(13) .
C31 Ir1 C27 C26 -66.55(8) .
C30 Ir1 C27 C26 -100.19(8) .
P1 Ir1 C27 C26 89.35(7) .
Cl1 Ir1 C27 C26 -164.74(7) .
C26 Ir1 C27 C28 120.72(13) .
C31 Ir1 C27 C28 54.17(11) .
C30 Ir1 C27 C28 20.53(10) .
P1 Ir1 C27 C28 -149.93(10) .
Cl1 Ir1 C27 C28 -44.02(15) .
C26 C27 C28 C29 47.03(18) .
Ir1 C27 C28 C29 -34.84(15) .
C27 C28 C29 C30 31.71(18) .
C28 C29 C30 C31 -94.66(16) .
C28 C29 C30 Ir1 -14.22(16) .
C27 Ir1 C30 C31 114.95(9) .
C26 Ir1 C30 C31 76.57(9) .
P1 Ir1 C30 C31 173.93(14) .
Cl1 Ir1 C30 C31 -88.00(7) .
C27 Ir1 C30 C29 -3.32(10) .
C26 Ir1 C30 C29 -41.70(11) .
C31 Ir1 C30 C29 -118.27(13) .
P1 Ir1 C30 C29 55.7(2) .
Cl1 Ir1 C30 C29 153.73(10) .
C29 C30 C31 C32 1.9(2) .
Ir1 C30 C31 C32 -103.07(13) .
C29 C30 C31 Ir1 104.98(12) .
C27 Ir1 C31 C30 -64.41(9) .
C26 Ir1 C31 C30 -100.25(9) .
P1 Ir1 C31 C30 -177.36(6) .
Cl1 Ir1 C31 C30 90.28(7) .
C27 Ir1 C31 C32 56.62(12) .
C26 Ir1 C31 C32 20.78(11) .
C30 Ir1 C31 C32 121.03(15) .
P1 Ir1 C31 C32 -56.33(16) .
Cl1 Ir1 C31 C32 -148.70(11) .
C30 C31 C32 C33 49.33(19) .
Ir1 C31 C32 C33 -32.96(17) .
C27 C26 C33 C32 -91.65(19) .
Ir1 C26 C33 C32 -10.86(18) .
C31 C32 C33 C26 29.0(2) .
C1S O1S C1S O2S -20(18) 2_775
C3S O1S C1S O2S -3.4(4) .
C3S O1S C1S O2S 176.6(4) 2_775
C1S O1S C1S C2S 151(18) 2_775
C3S O1S C1S C2S 167.6(3) .
C3S O1S C1S C2S -12.4(3) 2_775
C1S O1S C3S C4S 178.4(4) .
C1S O1S C3S C4S -1.6(4) 2_775
C3S O1S C3S C4S 157(32) 2_775
