#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:52:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179132 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309482.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_4309482
loop_
_publ_author_name
'H. V. Nanishankar'
'Saikat Dutta'
'Munirathinam Nethaji'
'Balaji R. Jagirdar'
_publ_section_title
;
Dynamics of a cis-Dihydrogen/Hydride Complex of Iridium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6203
_journal_page_last               6210
_journal_paper_doi               10.1021/ic050266c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C52 H85 F3 Ir O4 P2 S3'
_chemical_formula_sum            'C52 H85 F3 Ir O4 P2 S3'
_chemical_formula_weight         1181.52
_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                84.049(8)
_cell_angle_beta                 67.300(7)
_cell_angle_gamma                61.362(7)
_cell_formula_units_Z            2
_cell_length_a                   14.486(7)
_cell_length_b                   14.576(7)
_cell_length_c                   16.653(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      1.33
_cell_volume                     2833(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SMART'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXL-97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'BRUKER SMART'
_diffrn_measurement_method       Omega
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29972
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_T_max  0.7649
_exptl_absorpt_correction_T_min  0.5542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.827
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     598
_refine_ls_number_reflns         11588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0451P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                9857
_reflns_number_total             11588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050266csi20050527_085253_2.cif
_cod_data_source_block           nani9_m
_cod_depositor_comments
;
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.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2832(3)
_cod_database_code               4309482
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 0.316820(8) 0.381856(7) 0.219313(6) 0.04093(3) Uani 1 1 d . . .
P2 P 0.22065(6) 0.33898(5) 0.15449(4) 0.04239(17) Uani 1 1 d . . .
S2 S 0.25345(7) 0.56975(6) 0.19559(6) 0.0629(2) Uani 1 1 d . . .
S1 S 0.43997(7) 0.39270(7) 0.08545(5) 0.0586(2) Uani 1 1 d . . .
O4 O 0.18173(18) 0.40818(18) 0.34395(14) 0.0596(6) Uani 1 1 d . . .
C25 C 0.3160(2) 0.2685(2) 0.04254(18) 0.0471(7) Uani 1 1 d . . .
H25 H 0.3343 0.3201 0.0072 0.056 Uiso 1 1 calc R . .
C19 C 0.0953(2) 0.4484(2) 0.13670(19) 0.0491(7) Uani 1 1 d . . .
H19 H 0.0589 0.4174 0.1182 0.059 Uiso 1 1 calc R . .
C30 C 0.4304(2) 0.1764(2) 0.03424(19) 0.0558(8) Uani 1 1 d . . .
H30A H 0.4194 0.1189 0.0628 0.067 Uiso 1 1 calc R . .
H30B H 0.4652 0.1970 0.0633 0.067 Uiso 1 1 calc R . .
C31 C 0.1629(2) 0.2563(2) 0.2257(2) 0.0521(8) Uani 1 1 d . . .
H31 H 0.1279 0.2914 0.2849 0.063 Uiso 1 1 calc R . .
C26 C 0.2616(3) 0.2358(3) -0.0042(2) 0.0609(9) Uani 1 1 d . . .
H26A H 0.2476 0.1795 0.0241 0.073 Uiso 1 1 calc R . .
H26B H 0.1891 0.2949 -0.0002 0.073 Uiso 1 1 calc R . .
C32 C 0.2542(3) 0.1467(2) 0.2301(2) 0.0630(9) Uani 1 1 d . . .
H32A H 0.2905 0.1057 0.1741 0.076 Uiso 1 1 calc R . .
H32B H 0.3121 0.1526 0.2415 0.076 Uiso 1 1 calc R . .
C27 C 0.3407(3) 0.1989(3) -0.1002(2) 0.0674(10) Uani 1 1 d . . .
H27A H 0.3069 0.1756 -0.1283 0.081 Uiso 1 1 calc R . .
H27B H 0.3484 0.2575 -0.1293 0.081 Uiso 1 1 calc R . .
C20 C 0.1305(3) 0.5127(2) 0.0645(2) 0.0597(9) Uani 1 1 d . . .
H20A H 0.1793 0.4681 0.0096 0.072 Uiso 1 1 calc R . .
H20B H 0.1737 0.5384 0.0785 0.072 Uiso 1 1 calc R . .
C29 C 0.5096(3) 0.1398(3) -0.0621(2) 0.0656(10) Uani 1 1 d . . .
H29A H 0.5256 0.1955 -0.0893 0.079 Uiso 1 1 calc R . .
H29B H 0.5812 0.0793 -0.0660 0.079 Uiso 1 1 calc R . .
C24 C 0.0081(3) 0.5182(2) 0.2228(2) 0.0595(9) Uani 1 1 d . . .
H24A H 0.0438 0.5456 0.2451 0.071 Uiso 1 1 calc R . .
H24B H -0.0176 0.4766 0.2659 0.071 Uiso 1 1 calc R . .
C28 C 0.4563(3) 0.1110(3) -0.1104(2) 0.0703(11) Uani 1 1 d . . .
H28A H 0.5054 0.0937 -0.1721 0.084 Uiso 1 1 calc R . .
H28B H 0.4498 0.0492 -0.0883 0.084 Uiso 1 1 calc R . .
C37 C 0.3643(3) 0.5252(3) 0.1005(2) 0.0712(10) Uani 1 1 d . . .
C22 C -0.0569(3) 0.6741(3) 0.1384(3) 0.0803(12) Uani 1 1 d . . .
H22A H -0.1228 0.7312 0.1300 0.096 Uiso 1 1 calc R . .
H22B H -0.0209 0.7042 0.1574 0.096 Uiso 1 1 calc R . .
C21 C 0.0251(3) 0.6071(3) 0.0538(2) 0.0780(11) Uani 1 1 d . . .
H21A H 0.0497 0.6492 0.0107 0.094 Uiso 1 1 calc R . .
H21B H -0.0128 0.5812 0.0328 0.094 Uiso 1 1 calc R . .
C36 C 0.0670(3) 0.2488(3) 0.2137(3) 0.0740(10) Uani 1 1 d . . .
H36A H 0.0963 0.2115 0.1570 0.089 Uiso 1 1 calc R . .
H36B H 0.0069 0.3190 0.2149 0.089 Uiso 1 1 calc R . .
C33 C 0.2047(3) 0.0903(3) 0.3010(3) 0.0773(11) Uani 1 1 d . . .
H33A H 0.2643 0.0196 0.2991 0.093 Uiso 1 1 calc R . .
H33B H 0.1769 0.1266 0.3577 0.093 Uiso 1 1 calc R . .
C23 C -0.0952(3) 0.6103(3) 0.2084(3) 0.0781(12) Uani 1 1 d . . .
H23A H -0.1347 0.5831 0.1908 0.094 Uiso 1 1 calc R . .
H23B H -0.1479 0.6552 0.2627 0.094 Uiso 1 1 calc R . .
C35 C 0.0177(3) 0.1914(3) 0.2858(3) 0.0869(13) Uani 1 1 d . . .
H35A H -0.0196 0.2330 0.3417 0.104 Uiso 1 1 calc R . .
H35B H -0.0391 0.1838 0.2743 0.104 Uiso 1 1 calc R . .
C34 C 0.1089(3) 0.0851(3) 0.2906(3) 0.0870(13) Uani 1 1 d . . .
H34A H 0.1389 0.0405 0.2376 0.104 Uiso 1 1 calc R . .
H34B H 0.0758 0.0535 0.3397 0.104 Uiso 1 1 calc R . .
P1 P 0.43703(6) 0.35902(5) 0.29389(4) 0.04323(16) Uani 1 1 d . . .
S3 S 0.08835(9) 0.31820(8) 0.55200(6) 0.0805(3) Uani 1 1 d . . .
C7 C 0.3592(2) 0.4281(2) 0.40542(18) 0.0487(7) Uani 1 1 d . . .
H7 H 0.3081 0.3989 0.4371 0.058 Uiso 1 1 calc R . .
C13 C 0.5117(2) 0.2183(2) 0.31376(19) 0.0526(8) Uani 1 1 d . . .
H13 H 0.5597 0.2137 0.3441 0.063 Uiso 1 1 calc R . .
C1 C 0.5577(2) 0.3864(2) 0.23216(19) 0.0534(7) Uani 1 1 d . . .
H1 H 0.5866 0.3571 0.1718 0.064 Uiso 1 1 calc R . .
C12 C 0.2808(3) 0.5463(2) 0.4115(2) 0.0613(9) Uani 1 1 d . . .
H12A H 0.2352 0.5595 0.3775 0.074 Uiso 1 1 calc R . .
H12B H 0.3264 0.5816 0.3875 0.074 Uiso 1 1 calc R . .
O1 O -0.0262(3) 0.3862(2) 0.6052(2) 0.1061(12) Uani 1 1 d . . .
O3 O 0.1142(3) 0.2985(2) 0.46158(17) 0.1083(11) Uani 1 1 d . . .
C8 C 0.4310(3) 0.4093(3) 0.4595(2) 0.0645(9) Uani 1 1 d . . .
H8A H 0.4806 0.3345 0.4567 0.077 Uiso 1 1 calc R . .
H8B H 0.4784 0.4428 0.4350 0.077 Uiso 1 1 calc R . .
C18 C 0.4285(3) 0.1801(2) 0.3744(2) 0.0628(9) Uani 1 1 d . . .
H18A H 0.3817 0.2252 0.4291 0.075 Uiso 1 1 calc R . .
H18B H 0.3786 0.1841 0.3470 0.075 Uiso 1 1 calc R . .
C14 C 0.5911(3) 0.1443(2) 0.2293(2) 0.0648(10) Uani 1 1 d . . .
H14A H 0.5468 0.1467 0.1970 0.078 Uiso 1 1 calc R . .
H14B H 0.6455 0.1672 0.1929 0.078 Uiso 1 1 calc R . .
C6 C 0.5193(3) 0.5030(3) 0.2270(2) 0.0681(9) Uani 1 1 d . . .
H6A H 0.4962 0.5359 0.2840 0.082 Uiso 1 1 calc R . .
H6B H 0.4540 0.5352 0.2104 0.082 Uiso 1 1 calc R . .
C11 C 0.2024(3) 0.5899(3) 0.5073(2) 0.0730(11) Uani 1 1 d . . .
H11A H 0.1539 0.6650 0.5104 0.088 Uiso 1 1 calc R . .
H11B H 0.1538 0.5574 0.5302 0.088 Uiso 1 1 calc R . .
C2 C 0.6623(3) 0.3354(3) 0.2577(2) 0.0720(10) Uani 1 1 d . . .
H2A H 0.6412 0.3647 0.3157 0.086 Uiso 1 1 calc R . .
H2B H 0.6897 0.2603 0.2586 0.086 Uiso 1 1 calc R . .
C9 C 0.3539(3) 0.4537(3) 0.5555(2) 0.0770(11) Uani 1 1 d . . .
H9A H 0.3120 0.4153 0.5816 0.092 Uiso 1 1 calc R . .
H9B H 0.4007 0.4441 0.5877 0.092 Uiso 1 1 calc R . .
C10 C 0.2710(3) 0.5690(3) 0.5625(2) 0.0836(12) Uani 1 1 d . . .
H10A H 0.3127 0.6084 0.5437 0.100 Uiso 1 1 calc R . .
H10B H 0.2196 0.5933 0.6231 0.100 Uiso 1 1 calc R . .
O2 O 0.1694(3) 0.3381(3) 0.5685(3) 0.1417(13) Uani 1 1 d . . .
C17 C 0.4947(4) 0.0666(3) 0.3925(3) 0.0836(12) Uani 1 1 d . . .
H17A H 0.5386 0.0643 0.4250 0.100 Uiso 1 1 calc R . .
H17B H 0.4411 0.0426 0.4285 0.100 Uiso 1 1 calc R . .
C5 C 0.6157(3) 0.5217(3) 0.1597(3) 0.0881(11) Uani 1 1 d . . .
H5A H 0.6355 0.4928 0.1019 0.106 Uiso 1 1 calc R . .
H5B H 0.5896 0.5966 0.1585 0.106 Uiso 1 1 calc R . .
F2 F 0.0469(4) 0.1628(3) 0.5790(3) 0.1895(17) Uani 1 1 d . . .
F3 F 0.0947(4) 0.1968(3) 0.6755(2) 0.1899(19) Uani 1 1 d . . .
C4 C 0.7194(3) 0.4709(4) 0.1827(2) 0.0947(12) Uani 1 1 d . . .
H4A H 0.7810 0.4790 0.1375 0.114 Uiso 1 1 calc R . .
H4B H 0.7020 0.5052 0.2375 0.114 Uiso 1 1 calc R . .
C3 C 0.7558(3) 0.3566(4) 0.1911(3) 0.0919(13) Uani 1 1 d . . .
H3A H 0.8207 0.3260 0.2081 0.110 Uiso 1 1 calc R . .
H3B H 0.7803 0.3219 0.1345 0.110 Uiso 1 1 calc R . .
F1 F 0.2181(4) 0.1197(3) 0.5498(3) 0.204(2) Uani 1 1 d . . .
C15 C 0.6542(4) 0.0326(3) 0.2498(3) 0.0921(14) Uani 1 1 d . . .
H15A H 0.7019 -0.0134 0.1956 0.110 Uiso 1 1 calc R . .
H15B H 0.7035 0.0295 0.2773 0.110 Uiso 1 1 calc R . .
C16 C 0.5738(4) -0.0064(3) 0.3096(3) 0.0990(15) Uani 1 1 d . . .
H16A H 0.5297 -0.0104 0.2800 0.119 Uiso 1 1 calc R . .
H16B H 0.6174 -0.0763 0.3237 0.119 Uiso 1 1 calc R . .
C38 C 0.1139(5) 0.1939(4) 0.5927(4) 0.121(2) Uani 1 1 d . . .
C40 C 0.0799(6) 0.0291(5) 0.0570(5) 0.174(2) Uani 1 1 d . . .
C48 C 0.2404(9) 0.8281(6) 0.4007(8) 0.229(5) Uani 1 1 d . . .
C47 C 0.2385(16) 0.8548(6) 0.4665(6) 0.413(14) Uani 1 1 d . . .
C41 C 0.0142(7) 0.0000(8) 0.1234(6) 0.223(3) Uani 1 1 d . . .
C51 C 0.4139(17) 0.7995(8) 0.3723(11) 0.367(13) Uani 1 1 d . . .
C39 C 0.0412(12) 0.1189(9) 0.0189(9) 0.332(6) Uani 1 1 d . . .
C46 C 0.2191(14) 0.8790(7) 0.5352(10) 0.363(11) Uani 1 1 d . . .
C44 C 0.2402(9) -0.1588(10) 0.0540(8) 0.253(6) Uani 1 1 d . . .
C49 C 0.2758(17) 0.7999(7) 0.3272(9) 0.357(12) Uani 1 1 d . . .
C50 C 0.4111(19) 0.7731(8) 0.3120(9) 0.364(14) Uani 1 1 d . . .
C52 C 0.3749(12) 0.8356(8) 0.4468(9) 0.256(5) Uani 1 1 d . . .
C43 C 0.1484(9) -0.1438(8) 0.1140(9) 0.257(5) Uani 1 1 d . . .
C45 C 0.2161(8) -0.0530(8) 0.0117(5) 0.193(3) Uani 1 1 d . . .
C42 C 0.0178(12) -0.0672(10) 0.1641(8) 0.321(6) Uani 1 1 d . . .
H37 H 0.382(3) 0.580(3) 0.054(2) 0.074(10) Uiso 1 1 d . . .
H51 H 0.1789(14) 0.3611(14) 0.3723(12) 0.000(4) Uiso 1 1 d . . .
H52 H 0.139(3) 0.467(3) 0.366(2) 0.070(11) Uiso 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'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O4 Ir1 S1 167.47(6) . . ?
O4 Ir1 P2 88.90(8) . . ?
S1 Ir1 P2 92.47(5) . . ?
O4 Ir1 P1 88.78(8) . . ?
S1 Ir1 P1 94.30(5) . . ?
P2 Ir1 P1 158.96(2) . . ?
O4 Ir1 S2 96.19(6) . . ?
S1 Ir1 S2 71.34(3) . . ?
P2 Ir1 S2 102.23(4) . . ?
P1 Ir1 S2 98.81(3) . . ?
C31 P2 C19 104.15(14) . . ?
C31 P2 C25 109.74(14) . . ?
C19 P2 C25 102.83(12) . . ?
C31 P2 Ir1 109.35(11) . . ?
C19 P2 Ir1 118.17(11) . . ?
C25 P2 Ir1 112.07(10) . . ?
C37 S2 Ir1 85.24(13) . . ?
C37 S1 Ir1 90.47(12) . . ?
C30 C25 C26 109.3(2) . . ?
C30 C25 P2 115.7(2) . . ?
C26 C25 P2 115.8(2) . . ?
C20 C19 C24 111.3(3) . . ?
C20 C19 P2 111.8(2) . . ?
C24 C19 P2 110.2(2) . . ?
C25 C30 C29 110.7(3) . . ?
C32 C31 C36 109.8(3) . . ?
C32 C31 P2 114.0(2) . . ?
C36 C31 P2 118.1(2) . . ?
C27 C26 C25 110.0(3) . . ?
C33 C32 C31 111.8(3) . . ?
C28 C27 C26 112.0(3) . . ?
C19 C20 C21 111.3(3) . . ?
C28 C29 C30 111.1(3) . . ?
C19 C24 C23 110.5(3) . . ?
C27 C28 C29 111.7(3) . . ?
S2 C37 S1 112.9(2) . . ?
C21 C22 C23 110.9(3) . . ?
C22 C21 C20 111.4(3) . . ?
C31 C36 C35 111.2(3) . . ?
C34 C33 C32 111.9(3) . . ?
C22 C23 C24 110.6(3) . . ?
C34 C35 C36 111.5(3) . . ?
C35 C34 C33 112.2(3) . . ?
C7 P1 C1 110.07(15) . . ?
C7 P1 C13 102.87(13) . . ?
C1 P1 C13 102.48(14) . . ?
C7 P1 Ir1 114.04(10) . . ?
C1 P1 Ir1 115.58(11) . . ?
C13 P1 Ir1 110.42(11) . . ?
O1 S3 O3 117.2(2) . . ?
O1 S3 O2 113.2(2) . . ?
O3 S3 O2 114.4(2) . . ?
O1 S3 C38 103.8(2) . . ?
O3 S3 C38 103.5(2) . . ?
O2 S3 C38 102.4(3) . . ?
C12 C7 C8 108.6(3) . . ?
C12 C7 P1 115.3(2) . . ?
C8 C7 P1 116.46(19) . . ?
C14 C13 C18 110.3(3) . . ?
C14 C13 P1 113.1(2) . . ?
C18 C13 P1 112.51(19) . . ?
C6 C1 C2 109.1(3) . . ?
C6 C1 P1 112.7(2) . . ?
C2 C1 P1 118.4(2) . . ?
C7 C12 C11 110.2(3) . . ?
C9 C8 C7 110.8(3) . . ?
C17 C18 C13 110.2(3) . . ?
C15 C14 C13 110.5(3) . . ?
C1 C6 C5 111.2(3) . . ?
C10 C11 C12 111.0(3) . . ?
C3 C2 C1 109.0(3) . . ?
C10 C9 C8 111.2(3) . . ?
C9 C10 C11 111.9(3) . . ?
C16 C17 C18 112.2(3) . . ?
C4 C5 C6 110.7(3) . . ?
C3 C4 C5 110.1(4) . . ?
C4 C3 C2 113.6(3) . . ?
C16 C15 C14 112.2(3) . . ?
C17 C16 C15 110.4(4) . . ?
F3 C38 F1 109.0(6) . . ?
F3 C38 F2 109.4(5) . . ?
F1 C38 F2 104.5(5) . . ?
F3 C38 S3 112.2(4) . . ?
F1 C38 S3 112.2(4) . . ?
F2 C38 S3 109.3(4) . . ?
C41 C40 C39 124.9(9) . . ?
C41 C40 C45 118.6(7) . . ?
C39 C40 C45 116.3(9) . . ?
C49 C48 C47 158(2) . . ?
C46 C47 C48 168(2) . . ?
C46 C47 C52 84.0(19) . . ?
C48 C47 C52 108.0(11) . . ?
C42 C41 C40 141.9(11) . . ?
C42 C41 C43 50.3(9) . . ?
C40 C41 C43 91.7(6) . . ?
C50 C51 C52 155(3) . . ?
C47 C46 C52 61.8(15) . . ?
C43 C44 C45 106.4(10) . . ?
C48 C49 C50 92.2(17) . . ?
C51 C50 C49 112.1(17) . . ?
C51 C52 C47 93.6(16) . . ?
C51 C52 C46 127.6(19) . . ?
C47 C52 C46 34.2(7) . . ?
C44 C43 C42 147.9(14) . . ?
C44 C43 C41 114.6(11) . . ?
C42 C43 C41 33.4(5) . . ?
C44 C45 C40 108.5(7) . . ?
C41 C42 C43 96.3(11) . . ?
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 O4 2.144(2) . ?
Ir1 S1 2.3032(12) . ?
Ir1 P2 2.3731(11) . ?
Ir1 P1 2.3903(12) . ?
Ir1 S2 2.4789(15) . ?
P2 C31 1.861(3) . ?
P2 C19 1.862(3) . ?
P2 C25 1.868(3) . ?
S2 C37 1.661(3) . ?
S1 C37 1.689(4) . ?
C25 C30 1.516(4) . ?
C25 C26 1.537(5) . ?
C19 C20 1.529(5) . ?
C19 C24 1.536(4) . ?
C30 C29 1.531(4) . ?
C31 C32 1.528(4) . ?
C31 C36 1.532(5) . ?
C26 C27 1.527(4) . ?
C32 C33 1.515(5) . ?
C27 C28 1.498(4) . ?
C20 C21 1.549(4) . ?
C29 C28 1.510(6) . ?
C24 C23 1.544(4) . ?
C22 C21 1.493(5) . ?
C22 C23 1.515(6) . ?
C36 C35 1.534(6) . ?
C33 C34 1.502(6) . ?
C35 C34 1.499(5) . ?
P1 C7 1.849(3) . ?
P1 C1 1.862(3) . ?
P1 C13 1.869(3) . ?
S3 O1 1.411(3) . ?
S3 O3 1.429(3) . ?
S3 O2 1.460(4) . ?
S3 C38 1.782(6) . ?
C7 C12 1.529(4) . ?
C7 C8 1.538(4) . ?
C13 C14 1.531(4) . ?
C13 C18 1.539(5) . ?
C1 C6 1.519(5) . ?
C1 C2 1.543(4) . ?
C12 C11 1.536(4) . ?
C8 C9 1.538(4) . ?
C18 C17 1.533(5) . ?
C14 C15 1.518(5) . ?
C6 C5 1.540(5) . ?
C11 C10 1.510(6) . ?
C2 C3 1.527(5) . ?
C9 C10 1.510(5) . ?
C17 C16 1.505(5) . ?
C5 C4 1.507(6) . ?
F2 C38 1.346(8) . ?
F3 C38 1.298(6) . ?
C4 C3 1.497(6) . ?
F1 C38 1.311(6) . ?
C15 C16 1.514(7) . ?
C40 C41 1.337(11) . ?
C40 C39 1.352(13) . ?
C40 C45 1.634(11) . ?
C48 C49 1.162(17) . ?
C48 C47 1.187(18) . ?
C47 C46 1.118(19) . ?
C47 C52 1.75(3) . ?
C41 C42 1.124(14) . ?
C41 C43 2.031(13) . ?
C51 C50 1.13(3) . ?
C51 C52 1.20(2) . ?
C46 C52 1.98(2) . ?
C44 C43 1.247(16) . ?
C44 C45 1.564(16) . ?
C49 C50 1.72(3) . ?
C43 C42 1.572(16) . ?
