#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:55:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179906 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/02/7020225.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_7020225
loop_
_publ_author_name
'Kameo, Hajime'
'Ishii, Sho'
'Nakazawa, Hiroshi'
_publ_section_title
;
 Facile synthesis of rhodium and iridium complexes bearing a [PEP]-type
 ligand (E = Ge or Sn) via E-C bond cleavage.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11386
_journal_page_last               11392
_journal_paper_doi               10.1039/c2dt30996c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C56 H46 Ir O P3 Sn, C6 H6'
_chemical_formula_sum            'C62 H52 Ir O P3 Sn'
_chemical_formula_weight         1216.84
_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                90.00
_cell_angle_beta                 94.839(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.055(8)
_cell_length_b                   11.354(8)
_cell_length_c                   37.77(3)
_cell_measurement_reflns_used    14740
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      4.0191
_cell_volume                     5151(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
scan:
Number of images: 1800
Slice: -80.0000 - 100.0000
Image width: 0.1000
Exp time: 15.0000
Rotation axis: Phi
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 55.4005
2theta: 24.7727
scan:
Number of images: 600
Slice: -15.0000 - 45.0000
Image width: 0.1000
Exp time: 15.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 0.0000
XTD: 55.4005
2theta: 24.7727
scan:
Number of images: 600
Slice: -15.0000 - 45.0000
Image width: 0.1000
Exp time: 15.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 90.0000
XTD: 55.4005
2theta: 24.7727
scan:
Number of images: 600
Slice: -15.0000 - 45.0000
Image width: 0.1000
Exp time: 15.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 180.0000
XTD: 55.4005
2theta: 24.7727
scan:
Number of images: 600
Slice: -15.0000 - 45.0000
Image width: 0.1000
Exp time: 15.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 270.0000
XTD: 55.4005
2theta: 24.7727

;
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       'ω or φ'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            37977
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.03
_diffrn_source_current           280.0000
_diffrn_source_power             16.8000
_diffrn_source_voltage           60.0000
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_correction_T_min  0.4469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2416
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.667
_refine_diff_density_min         -3.920
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.590
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         11551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.590
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+100.1216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                10950
_reflns_number_total             11551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30996c.txt
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7020225
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_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
Ir1 Ir 0.11067(3) 0.08427(3) 0.148763(11) 0.01647(13) Uani 1 1 d .
C1 C 0.1001(12) 0.1354(10) 0.1960(3) 0.027(3) Uani 1 1 d .
O1 O 0.0938(10) 0.1605(9) 0.2250(3) 0.041(2) Uani 1 1 d .
Sn1 Sn 0.13387(7) -0.01690(6) 0.08694(2) 0.01980(18) Uani 1 1 d .
C2 C 0.1240(12) 0.0492(12) 0.0331(4) 0.032(3) Uani 1 1 d .
H2 H 0.0993 -0.0140 0.0166 0.048 Uiso 1 1 calc R
H2A H 0.1976 0.0770 0.0276 0.048 Uiso 1 1 calc R
H2B H 0.0708 0.1145 0.0307 0.048 Uiso 1 1 calc R
C3 C 0.0066(9) -0.1528(9) 0.0851(3) 0.021(2) Uani 1 1 d .
C4 C -0.0330(12) -0.2158(11) 0.0542(4) 0.034(3) Uani 1 1 d .
H4 H -0.0010 -0.2016 0.0324 0.041 Uiso 1 1 calc R
C5 C -0.1177(15) -0.2977(13) 0.0553(4) 0.046(4) Uani 1 1 d .
H5 H -0.1442 -0.3390 0.0344 0.055 Uiso 1 1 calc R
C6 C -0.1639(13) -0.3191(14) 0.0874(5) 0.045(4) Uani 1 1 d .
H6 H -0.2213 -0.3761 0.0882 0.054 Uiso 1 1 calc R
C7 C -0.1269(13) -0.2581(12) 0.1181(4) 0.038(3) Uani 1 1 d .
H7 H -0.1581 -0.2736 0.1399 0.046 Uiso 1 1 calc R
C8 C -0.0414(9) -0.1717(10) 0.1164(3) 0.021(2) Uani 1 1 d .
P1 P 0.0092(2) -0.0868(2) 0.15663(8) 0.0197(6) Uani 1 1 d .
C9 C 0.0884(10) -0.2007(11) 0.1824(4) 0.0301(11) Uani 1 1 d .
C10 C 0.1526(10) -0.2814(11) 0.1632(4) 0.0301(11) Uani 1 1 d .
H10 H 0.1491 -0.2803 0.1379 0.036 Uiso 1 1 calc R
C11 C 0.2213(10) -0.3623(11) 0.1831(4) 0.0301(11) Uani 1 1 d .
H11 H 0.2642 -0.4169 0.1710 0.036 Uiso 1 1 calc R
C12 C 0.2279(10) -0.3645(11) 0.2203(4) 0.0301(11) Uani 1 1 d .
H12 H 0.2746 -0.4201 0.2331 0.036 Uiso 1 1 calc R
C13 C 0.1662(10) -0.2853(11) 0.2384(4) 0.0301(11) Uani 1 1 d .
H13 H 0.1689 -0.2869 0.2636 0.036 Uiso 1 1 calc R
C14 C 0.0996(10) -0.2027(11) 0.2189(4) 0.0301(11) Uani 1 1 d .
H14 H 0.0605 -0.1458 0.2315 0.036 Uiso 1 1 calc R
C15 C -0.1186(10) -0.0725(10) 0.1802(3) 0.023(2) Uani 1 1 d .
C16 C -0.1589(12) -0.1667(11) 0.1997(4) 0.034(3) Uani 1 1 d .
H16 H -0.1166 -0.2370 0.2030 0.041 Uiso 1 1 calc R
C17 C -0.2611(12) -0.1566(13) 0.2141(4) 0.037(3) Uani 1 1 d .
H17 H -0.2882 -0.2202 0.2272 0.044 Uiso 1 1 calc R
C18 C -0.3238(12) -0.0546(14) 0.2094(4) 0.039(3) Uani 1 1 d .
H18 H -0.3936 -0.0483 0.2192 0.046 Uiso 1 1 calc R
C19 C -0.2837(11) 0.0382(12) 0.1903(4) 0.034(3) Uani 1 1 d .
H19 H -0.3266 0.1081 0.1869 0.040 Uiso 1 1 calc R
C20 C -0.1798(10) 0.0296(11) 0.1759(3) 0.025(2) Uani 1 1 d .
H20 H -0.1521 0.0941 0.1632 0.030 Uiso 1 1 calc R
P2 P 0.3021(2) 0.0619(2) 0.15495(8) 0.0190(6) Uani 1 1 d .
C21 C 0.2934(9) -0.1067(9) 0.1002(3) 0.018(2) Uani 1 1 d .
C22 C 0.3332(11) -0.2026(11) 0.0827(4) 0.027(3) Uani 1 1 d .
H22 H 0.2943 -0.2279 0.0611 0.033 Uiso 1 1 calc R
C23 C 0.4296(12) -0.2642(11) 0.0958(4) 0.037(3) Uani 1 1 d .
H23 H 0.4532 -0.3322 0.0839 0.044 Uiso 1 1 calc R
C24 C 0.4879(13) -0.2252(13) 0.1257(5) 0.041(4) Uani 1 1 d .
H24 H 0.5546 -0.2642 0.1343 0.050 Uiso 1 1 calc R
C25 C 0.4506(12) -0.1273(12) 0.1442(4) 0.035(3) Uani 1 1 d .
H25 H 0.4914 -0.1013 0.1654 0.042 Uiso 1 1 calc R
C26 C 0.3538(10) -0.0682(10) 0.1314(4) 0.026(2) Uani 1 1 d .
C27 C 0.3899(10) 0.1826(10) 0.1398(3) 0.023(2) Uani 1 1 d .
C28 C 0.4818(12) 0.1629(12) 0.1195(4) 0.034(3) Uani 1 1 d .
H28 H 0.5013 0.0849 0.1133 0.041 Uiso 1 1 calc R
C29 C 0.5428(13) 0.2569(13) 0.1087(4) 0.039(3) Uani 1 1 d .
H29 H 0.6057 0.2432 0.0958 0.047 Uiso 1 1 calc R
C30 C 0.5131(13) 0.3717(13) 0.1167(4) 0.041(3) Uani 1 1 d .
H30 H 0.5547 0.4359 0.1085 0.049 Uiso 1 1 calc R
C31 C 0.4231(13) 0.3929(12) 0.1364(4) 0.037(3) Uani 1 1 d .
H31 H 0.4035 0.4712 0.1421 0.045 Uiso 1 1 calc R
C32 C 0.3624(10) 0.2990(10) 0.1475(4) 0.026(3) Uani 1 1 d .
H32 H 0.3002 0.3138 0.1607 0.031 Uiso 1 1 calc R
C33 C 0.3631(10) 0.0440(10) 0.2008(3) 0.022(2) Uani 1 1 d .
C34 C 0.3494(11) -0.0619(11) 0.2185(3) 0.027(3) Uani 1 1 d .
H34 H 0.3111 -0.1247 0.2062 0.033 Uiso 1 1 calc R
C35 C 0.3897(11) -0.0784(13) 0.2533(4) 0.033(3) Uani 1 1 d .
H35 H 0.3780 -0.1513 0.2648 0.039 Uiso 1 1 calc R
C36 C 0.4475(11) 0.0115(13) 0.2718(4) 0.032(3) Uani 1 1 d .
H36 H 0.4761 -0.0001 0.2957 0.039 Uiso 1 1 calc R
C37 C 0.4632(11) 0.1184(12) 0.2551(3) 0.029(3) Uani 1 1 d .
H37 H 0.5017 0.1809 0.2675 0.035 Uiso 1 1 calc R
C38 C 0.4218(11) 0.1323(11) 0.2200(4) 0.029(3) Uani 1 1 d .
H38 H 0.4338 0.2051 0.2085 0.035 Uiso 1 1 calc R
P3 P 0.0291(2) 0.2463(2) 0.12024(8) 0.0177(5) Uani 1 1 d .
C39 C -0.0449(11) 0.3440(10) 0.1488(3) 0.024(2) Uani 1 1 d .
C40 C 0.0139(10) 0.4032(10) 0.1764(4) 0.027(3) Uani 1 1 d .
H40 H 0.0925 0.3944 0.1794 0.032 Uiso 1 1 calc R
C41 C -0.0387(13) 0.4760(11) 0.2000(4) 0.034(3) Uani 1 1 d .
H41 H 0.0044 0.5170 0.2183 0.040 Uiso 1 1 calc R
C42 C -0.1522(12) 0.4876(12) 0.1967(4) 0.033(3) Uani 1 1 d .
H42 H -0.1885 0.5359 0.2127 0.040 Uiso 1 1 calc R
C43 C -0.2130(13) 0.4282(13) 0.1697(4) 0.040(3) Uani 1 1 d .
H43 H -0.2917 0.4361 0.1671 0.048 Uiso 1 1 calc R
C44 C -0.1610(11) 0.3571(12) 0.1462(4) 0.033(3) Uani 1 1 d .
H44 H -0.2049 0.3165 0.1280 0.039 Uiso 1 1 calc R
C45 C -0.0782(11) 0.2206(10) 0.0832(3) 0.027(3) Uani 1 1 d .
C46 C -0.1391(10) 0.1150(10) 0.0831(3) 0.026(3) Uani 1 1 d .
H46 H -0.1254 0.0607 0.1021 0.031 Uiso 1 1 calc R
C47 C -0.2196(13) 0.0890(13) 0.0555(4) 0.039(3) Uani 1 1 d .
H47 H -0.2604 0.0175 0.0559 0.047 Uiso 1 1 calc R
C48 C -0.2402(13) 0.1664(15) 0.0276(4) 0.044(4) Uani 1 1 d .
H48 H -0.2957 0.1488 0.0089 0.053 Uiso 1 1 calc R
C49 C -0.1785(12) 0.2717(14) 0.0269(4) 0.042(4) Uani 1 1 d .
H49 H -0.1912 0.3250 0.0076 0.050 Uiso 1 1 calc R
C50 C -0.0983(13) 0.2971(12) 0.0549(4) 0.038(3) Uani 1 1 d .
H50 H -0.0569 0.3682 0.0545 0.045 Uiso 1 1 calc R
C51 C 0.1190(10) 0.3510(10) 0.0980(3) 0.020(2) Uani 1 1 d .
C52 C 0.2016(9) 0.3057(10) 0.0778(3) 0.022(2) Uani 1 1 d .
H52 H 0.2159 0.2234 0.0782 0.027 Uiso 1 1 calc R
C53 C 0.2632(11) 0.3781(11) 0.0570(4) 0.028(3) Uani 1 1 d .
H53 H 0.3184 0.3457 0.0434 0.034 Uiso 1 1 calc R
C54 C 0.2423(13) 0.5000(12) 0.0565(4) 0.039(3) Uani 1 1 d .
H54 H 0.2828 0.5506 0.0423 0.047 Uiso 1 1 calc R
C55 C 0.1627(12) 0.5454(11) 0.0769(4) 0.037(3) Uani 1 1 d .
H55 H 0.1515 0.6282 0.0772 0.045 Uiso 1 1 calc R
C56 C 0.0967(12) 0.4728(10) 0.0974(4) 0.030(3) Uani 1 1 d .
H56 H 0.0396 0.5052 0.1103 0.037 Uiso 1 1 calc R
C57 C 0.5860(16) 0.4711(16) 0.0258(5) 0.053(4) Uani 1 1 d .
H57 H 0.6434 0.4502 0.0435 0.063 Uiso 1 1 calc R
C58 C 0.5600(18) 0.5888(16) 0.0190(5) 0.058(5) Uani 1 1 d .
H58 H 0.6011 0.6495 0.0314 0.070 Uiso 1 1 calc R
C59 C 0.4743(16) 0.6165(16) -0.0060(5) 0.055(5) Uani 1 1 d .
H59 H 0.4552 0.6968 -0.0100 0.066 Uiso 1 1 calc R
C60 C 0.5797(17) 0.9126(17) 0.0060(7) 0.070(6) Uani 1 1 d .
H60 H 0.6352 0.8536 0.0099 0.084 Uiso 1 1 calc R
C61 C 0.522(2) 0.952(2) 0.0334(5) 0.070(7) Uani 1 1 d .
H61 H 0.5354 0.9175 0.0563 0.084 Uiso 1 1 calc R
C62 C 0.445(2) 1.038(2) 0.0281(6) 0.073(7) Uani 1 1 d .
H62 H 0.4066 1.0660 0.0475 0.088 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'
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'
Sn Sn -0.6537 1.4246 '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'
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
C1 Ir1 P3 97.8(4) . .
C1 Ir1 P2 94.8(4) . .
P3 Ir1 P2 121.09(10) . .
C1 Ir1 P1 93.3(4) . .
P3 Ir1 P1 121.09(11) . .
P2 Ir1 P1 115.21(10) . .
C1 Ir1 Sn1 171.7(4) . .
P3 Ir1 Sn1 90.38(9) . .
P2 Ir1 Sn1 82.08(8) . .
P1 Ir1 Sn1 81.13(8) . .
O1 C1 Ir1 176.5(11) . .
C2 Sn1 C3 103.6(5) . .
C2 Sn1 C21 110.7(5) . .
C3 Sn1 C21 106.2(4) . .
C2 Sn1 Ir1 132.8(4) . .
C3 Sn1 Ir1 102.1(3) . .
C21 Sn1 Ir1 99.0(3) . .
Sn1 C2 H2 109.5 . .
Sn1 C2 H2A 109.5 . .
H2 C2 H2A 109.5 . .
Sn1 C2 H2B 109.5 . .
H2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C8 C3 C4 119.5(11) . .
C8 C3 Sn1 115.5(8) . .
C4 C3 Sn1 124.9(9) . .
C5 C4 C3 120.8(13) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 119.5(13) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C6 C5 120.8(13) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 119.1(14) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
C3 C8 C7 120.2(11) . .
C3 C8 P1 119.3(8) . .
C7 C8 P1 120.5(10) . .
C9 P1 C15 103.0(6) . .
C9 P1 C8 100.8(6) . .
C15 P1 C8 102.1(5) . .
C9 P1 Ir1 113.6(4) . .
C15 P1 Ir1 117.1(4) . .
C8 P1 Ir1 117.9(4) . .
C14 C9 C10 119.0(12) . .
C14 C9 P1 123.0(10) . .
C10 C9 P1 117.4(11) . .
C11 C10 C9 117.6(13) . .
C11 C10 H10 121.2 . .
C9 C10 H10 121.2 . .
C12 C11 C10 121.9(13) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C13 C12 C11 119.7(12) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 119.0(14) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
C9 C14 C13 122.7(13) . .
C9 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
C20 C15 C16 119.7(12) . .
C20 C15 P1 118.5(9) . .
C16 C15 P1 121.5(10) . .
C17 C16 C15 119.8(13) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C18 C17 C16 120.6(13) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 119.4(13) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C18 C19 C20 120.5(13) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C15 C20 C19 119.8(12) . .
C15 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C33 P2 C27 100.3(5) . .
C33 P2 C26 103.8(5) . .
C27 P2 C26 102.6(6) . .
C33 P2 Ir1 115.2(4) . .
C27 P2 Ir1 118.6(4) . .
C26 P2 Ir1 114.2(4) . .
C22 C21 C26 118.1(11) . .
C22 C21 Sn1 126.2(9) . .
C26 C21 Sn1 115.4(7) . .
C21 C22 C23 122.2(12) . .
C21 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
C24 C23 C22 119.0(12) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C23 C24 C25 120.5(14) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C26 C25 C24 120.1(14) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C21 120.0(11) . .
C25 C26 P2 121.4(10) . .
C21 C26 P2 118.6(8) . .
C32 C27 C28 118.1(11) . .
C32 C27 P2 119.0(9) . .
C28 C27 P2 122.9(9) . .
C29 C28 C27 119.9(13) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.6(14) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C31 C30 C29 120.3(13) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C32 C31 C30 119.2(13) . .
C32 C31 H31 120.4 . .
C30 C31 H31 120.4 . .
C31 C32 C27 121.9(12) . .
C31 C32 H32 119.1 . .
C27 C32 H32 119.1 . .
C34 C33 C38 116.5(12) . .
C34 C33 P2 119.7(9) . .
C38 C33 P2 123.8(9) . .
C35 C34 C33 122.1(12) . .
C35 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
C34 C35 C36 120.0(13) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 119.8(12) . .
C37 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C38 C37 C36 118.8(12) . .
C38 C37 H37 120.6 . .
C36 C37 H37 120.6 . .
C37 C38 C33 122.8(13) . .
C37 C38 H38 118.6 . .
C33 C38 H38 118.6 . .
C39 P3 C45 101.4(6) . .
C39 P3 C51 102.1(5) . .
C45 P3 C51 99.0(6) . .
C39 P3 Ir1 114.7(4) . .
C45 P3 Ir1 118.1(4) . .
C51 P3 Ir1 118.6(4) . .
C40 C39 C44 116.5(11) . .
C40 C39 P3 119.6(10) . .
C44 C39 P3 123.8(10) . .
C39 C40 C41 122.3(12) . .
C39 C40 H40 118.9 . .
C41 C40 H40 118.9 . .
C42 C41 C40 119.9(13) . .
C42 C41 H41 120.1 . .
C40 C41 H41 120.1 . .
C41 C42 C43 119.0(12) . .
C41 C42 H42 120.5 . .
C43 C42 H42 120.5 . .
C42 C43 C44 121.1(14) . .
C42 C43 H43 119.5 . .
C44 C43 H43 119.5 . .
C43 C44 C39 121.2(14) . .
C43 C44 H44 119.4 . .
C39 C44 H44 119.4 . .
C50 C45 C46 118.6(12) . .
C50 C45 P3 123.5(10) . .
C46 C45 P3 117.9(9) . .
C47 C46 C45 120.7(12) . .
C47 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C48 C47 C46 120.4(14) . .
C48 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
C47 C48 C49 119.6(14) . .
C47 C48 H48 120.2 . .
C49 C48 H48 120.2 . .
C50 C49 C48 119.4(13) . .
C50 C49 H49 120.3 . .
C48 C49 H49 120.3 . .
C45 C50 C49 121.2(13) . .
C45 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
C52 C51 C56 119.6(10) . .
C52 C51 P3 118.7(8) . .
C56 C51 P3 121.2(9) . .
C53 C52 C51 121.8(11) . .
C53 C52 H52 119.1 . .
C51 C52 H52 119.1 . .
C52 C53 C54 119.1(12) . .
C52 C53 H53 120.5 . .
C54 C53 H53 120.5 . .
C55 C54 C53 119.5(12) . .
C55 C54 H54 120.3 . .
C53 C54 H54 120.3 . .
C54 C55 C56 122.3(12) . .
C54 C55 H55 118.8 . .
C56 C55 H55 118.8 . .
C51 C56 C55 117.6(12) . .
C51 C56 H56 121.2 . .
C55 C56 H56 121.2 . .
C58 C57 C59 118.8(19) . 3_665
C58 C57 H57 120.6 . .
C59 C57 H57 120.6 3_665 .
C59 C58 C57 119.4(19) . .
C59 C58 H58 120.3 . .
C57 C58 H58 120.3 . .
C58 C59 C57 121.8(17) . 3_665
C58 C59 H59 119.1 . .
C57 C59 H59 119.1 3_665 .
C61 C60 C62 119(2) . 3_675
C61 C60 H60 120.6 . .
C62 C60 H60 120.6 3_675 .
C62 C61 C60 121(2) . .
C62 C61 H61 119.7 . .
C60 C61 H61 119.7 . .
C61 C62 C60 121(2) . 3_675
C61 C62 H62 119.7 . .
C60 C62 H62 119.7 3_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 1.889(12) .
Ir1 P3 2.309(3) .
Ir1 P2 2.314(3) .
Ir1 P1 2.328(3) .
Ir1 Sn1 2.6384(17) .
C1 O1 1.142(15) .
Sn1 C2 2.160(14) .
Sn1 C3 2.174(10) .
Sn1 C21 2.197(11) .
C2 H2 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 C8 1.374(16) .
C3 C4 1.417(17) .
C4 C5 1.384(19) .
C4 H4 0.9500 .
C5 C6 1.40(2) .
C5 H5 0.9500 .
C6 C7 1.39(2) .
C6 H6 0.9500 .
C7 C8 1.429(17) .
C7 H7 0.9500 .
C8 P1 1.860(12) .
P1 C9 1.836(13) .
P1 C15 1.849(13) .
C9 C14 1.38(2) .
C9 C10 1.435(18) .
C10 C11 1.411(17) .
C10 H10 0.9500 .
C11 C12 1.40(2) .
C11 H11 0.9500 .
C12 C13 1.383(18) .
C12 H12 0.9500 .
C13 C14 1.402(17) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C20 1.376(16) .
C15 C16 1.409(17) .
C16 C17 1.393(19) .
C16 H16 0.9500 .
C17 C18 1.39(2) .
C17 H17 0.9500 .
C18 C19 1.39(2) .
C18 H18 0.9500 .
C19 C20 1.412(17) .
C19 H19 0.9500 .
C20 H20 0.9500 .
P2 C33 1.833(12) .
P2 C27 1.851(13) .
P2 C26 1.859(13) .
C21 C22 1.380(15) .
C21 C26 1.402(17) .
C22 C23 1.410(18) .
C22 H22 0.9500 .
C23 C24 1.35(2) .
C23 H23 0.9500 .
C24 C25 1.407(19) .
C24 H24 0.9500 .
C25 C26 1.397(18) .
C25 H25 0.9500 .
C27 C32 1.398(16) .
C27 C28 1.417(18) .
C28 C29 1.377(19) .
C28 H28 0.9500 .
C29 C30 1.39(2) .
C29 H29 0.9500 .
C30 C31 1.39(2) .
C30 H30 0.9500 .
C31 C32 1.378(17) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.393(16) .
C33 C38 1.395(17) .
C34 C35 1.377(18) .
C34 H34 0.9500 .
C35 C36 1.39(2) .
C35 H35 0.9500 .
C36 C37 1.389(19) .
C36 H36 0.9500 .
C37 C38 1.385(18) .
C37 H37 0.9500 .
C38 H38 0.9500 .
P3 C39 1.830(12) .
P3 C45 1.847(14) .
P3 C51 1.857(11) .
C39 C40 1.385(17) .
C39 C44 1.403(18) .
C40 C41 1.407(17) .
C40 H40 0.9500 .
C41 C42 1.37(2) .
C41 H41 0.9500 .
C42 C43 1.38(2) .
C42 H42 0.9500 .
C43 C44 1.388(19) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C50 1.381(18) .
C45 C46 1.406(17) .
C46 C47 1.395(19) .
C46 H46 0.9500 .
C47 C48 1.38(2) .
C47 H47 0.9500 .
C48 C49 1.41(2) .
C48 H48 0.9500 .
C49 C50 1.403(19) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C52 1.402(15) .
C51 C56 1.409(16) .
C52 C53 1.392(15) .
C52 H52 0.9500 .
C53 C54 1.406(18) .
C53 H53 0.9500 .
C54 C55 1.380(19) .
C54 H54 0.9500 .
C55 C56 1.420(17) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.39(3) .
C57 C59 1.41(3) 3_665
C57 H57 0.9500 .
C58 C59 1.37(3) .
C58 H58 0.9500 .
C59 C57 1.41(3) 3_665
C59 H59 0.9500 .
C60 C61 1.37(3) .
C60 C62 1.41(3) 3_675
C60 H60 0.9500 .
C61 C62 1.36(3) .
C61 H61 0.9500 .
C62 C60 1.41(3) 3_675
C62 H62 0.9500 .
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_4
P3 Ir1 C1 O1 155(21) . .
P2 Ir1 C1 O1 -83(21) . .
P1 Ir1 C1 O1 33(21) . .
Sn1 Ir1 C1 O1 -15(24) . .
C1 Ir1 Sn1 C2 -175(3) . .
P3 Ir1 Sn1 C2 15.2(5) . .
P2 Ir1 Sn1 C2 -106.1(5) . .
P1 Ir1 Sn1 C2 136.7(5) . .
C1 Ir1 Sn1 C3 63(3) . .
P3 Ir1 Sn1 C3 -106.5(3) . .
P2 Ir1 Sn1 C3 132.1(3) . .
P1 Ir1 Sn1 C3 14.9(3) . .
C1 Ir1 Sn1 C21 -45(3) . .
P3 Ir1 Sn1 C21 144.6(3) . .
P2 Ir1 Sn1 C21 23.3(3) . .
P1 Ir1 Sn1 C21 -93.9(3) . .
C2 Sn1 C3 C8 -151.0(9) . .
C21 Sn1 C3 C8 92.3(9) . .
Ir1 Sn1 C3 C8 -10.9(9) . .
C2 Sn1 C3 C4 25.1(12) . .
C21 Sn1 C3 C4 -91.6(11) . .
Ir1 Sn1 C3 C4 165.2(10) . .
C8 C3 C4 C5 -1(2) . .
Sn1 C3 C4 C5 -177.3(12) . .
C3 C4 C5 C6 -1(2) . .
C4 C5 C6 C7 1(3) . .
C5 C6 C7 C8 1(3) . .
C4 C3 C8 C7 2.9(19) . .
Sn1 C3 C8 C7 179.3(10) . .
C4 C3 C8 P1 -178.9(10) . .
Sn1 C3 C8 P1 -2.5(12) . .
C6 C7 C8 C3 -3(2) . .
C6 C7 C8 P1 179.2(12) . .
C3 C8 P1 C9 -105.9(10) . .
C7 C8 P1 C9 72.3(12) . .
C3 C8 P1 C15 148.1(10) . .
C7 C8 P1 C15 -33.7(12) . .
C3 C8 P1 Ir1 18.3(11) . .
C7 C8 P1 Ir1 -163.5(9) . .
C1 Ir1 P1 C9 -75.3(7) . .
P3 Ir1 P1 C9 -176.4(5) . .
P2 Ir1 P1 C9 21.7(5) . .
Sn1 Ir1 P1 C9 98.5(5) . .
C1 Ir1 P1 C15 44.7(6) . .
P3 Ir1 P1 C15 -56.5(5) . .
P2 Ir1 P1 C15 141.6(4) . .
Sn1 Ir1 P1 C15 -141.5(4) . .
C1 Ir1 P1 C8 167.2(6) . .
P3 Ir1 P1 C8 66.0(4) . .
P2 Ir1 P1 C8 -95.9(4) . .
Sn1 Ir1 P1 C8 -19.0(4) . .
C15 P1 C9 C14 -43.9(12) . .
C8 P1 C9 C14 -149.2(11) . .
Ir1 P1 C9 C14 83.7(11) . .
C15 P1 C9 C10 144.3(10) . .
C8 P1 C9 C10 39.0(11) . .
Ir1 P1 C9 C10 -88.0(10) . .
C14 C9 C10 C11 2.4(18) . .
P1 C9 C10 C11 174.5(9) . .
C9 C10 C11 C12 -0.4(19) . .
C10 C11 C12 C13 -0.2(19) . .
C11 C12 C13 C14 -1.2(19) . .
C10 C9 C14 C13 -4.0(19) . .
P1 C9 C14 C13 -175.7(10) . .
C12 C13 C14 C9 3(2) . .
C9 P1 C15 C20 158.7(10) . .
C8 P1 C15 C20 -97.0(10) . .
Ir1 P1 C15 C20 33.3(11) . .
C9 P1 C15 C16 -26.7(12) . .
C8 P1 C15 C16 77.6(11) . .
Ir1 P1 C15 C16 -152.1(9) . .
C20 C15 C16 C17 1(2) . .
P1 C15 C16 C17 -173.6(11) . .
C15 C16 C17 C18 0(2) . .
C16 C17 C18 C19 0(2) . .
C17 C18 C19 C20 0(2) . .
C16 C15 C20 C19 -1.5(19) . .
P1 C15 C20 C19 173.2(10) . .
C18 C19 C20 C15 1(2) . .
C1 Ir1 P2 C33 21.6(5) . .
P3 Ir1 P2 C33 123.7(4) . .
P1 Ir1 P2 C33 -74.4(4) . .
Sn1 Ir1 P2 C33 -150.6(4) . .
C1 Ir1 P2 C27 -97.2(6) . .
P3 Ir1 P2 C27 5.0(5) . .
P1 Ir1 P2 C27 166.8(4) . .
Sn1 Ir1 P2 C27 90.6(4) . .
C1 Ir1 P2 C26 141.7(6) . .
P3 Ir1 P2 C26 -116.2(5) . .
P1 Ir1 P2 C26 45.7(5) . .
Sn1 Ir1 P2 C26 -30.6(4) . .
C2 Sn1 C21 C22 -58.8(11) . .
C3 Sn1 C21 C22 52.9(11) . .
Ir1 Sn1 C21 C22 158.5(10) . .
C2 Sn1 C21 C26 127.5(9) . .
C3 Sn1 C21 C26 -120.7(9) . .
Ir1 Sn1 C21 C26 -15.2(9) . .
C26 C21 C22 C23 2.0(18) . .
Sn1 C21 C22 C23 -171.5(10) . .
C21 C22 C23 C24 -3(2) . .
C22 C23 C24 C25 2(2) . .
C23 C24 C25 C26 -1(2) . .
C24 C25 C26 C21 0(2) . .
C24 C25 C26 P2 -179.7(12) . .
C22 C21 C26 C25 -0.7(18) . .
Sn1 C21 C26 C25 173.6(10) . .
C22 C21 C26 P2 179.3(9) . .
Sn1 C21 C26 P2 -6.5(12) . .
C33 P2 C26 C25 -23.4(12) . .
C27 P2 C26 C25 80.7(12) . .
Ir1 P2 C26 C25 -149.6(10) . .
C33 P2 C26 C21 156.7(9) . .
C27 P2 C26 C21 -99.2(10) . .
Ir1 P2 C26 C21 30.5(11) . .
C33 P2 C27 C32 -83.7(11) . .
C26 P2 C27 C32 169.4(10) . .
Ir1 P2 C27 C32 42.5(11) . .
C33 P2 C27 C28 98.8(11) . .
C26 P2 C27 C28 -8.1(12) . .
Ir1 P2 C27 C28 -135.0(10) . .
C32 C27 C28 C29 2(2) . .
P2 C27 C28 C29 179.2(11) . .
C27 C28 C29 C30 -2(2) . .
C28 C29 C30 C31 2(2) . .
C29 C30 C31 C32 -1(2) . .
C30 C31 C32 C27 1(2) . .
C28 C27 C32 C31 -1(2) . .
P2 C27 C32 C31 -178.7(11) . .
C27 P2 C33 C34 -158.1(10) . .
C26 P2 C33 C34 -52.3(11) . .
Ir1 P2 C33 C34 73.4(10) . .
C27 P2 C33 C38 23.6(12) . .
C26 P2 C33 C38 129.4(11) . .
Ir1 P2 C33 C38 -105.0(10) . .
C38 C33 C34 C35 1.1(18) . .
P2 C33 C34 C35 -177.4(10) . .
C33 C34 C35 C36 -1(2) . .
C34 C35 C36 C37 1(2) . .
C35 C36 C37 C38 -0.8(19) . .
C36 C37 C38 C33 1.1(19) . .
C34 C33 C38 C37 -1.2(18) . .
P2 C33 C38 C37 177.2(10) . .
C1 Ir1 P3 C39 -14.0(6) . .
P2 Ir1 P3 C39 -114.5(5) . .
P1 Ir1 P3 C39 84.7(5) . .
Sn1 Ir1 P3 C39 164.5(4) . .
C1 Ir1 P3 C45 -133.5(6) . .
P2 Ir1 P3 C45 126.0(5) . .
P1 Ir1 P3 C45 -34.8(5) . .
Sn1 Ir1 P3 C45 45.1(5) . .
C1 Ir1 P3 C51 106.9(6) . .
P2 Ir1 P3 C51 6.4(4) . .
P1 Ir1 P3 C51 -154.4(4) . .
Sn1 Ir1 P3 C51 -74.5(4) . .
C45 P3 C39 C40 -167.2(10) . .
C51 P3 C39 C40 -65.3(11) . .
Ir1 P3 C39 C40 64.4(10) . .
C45 P3 C39 C44 17.6(12) . .
C51 P3 C39 C44 119.6(11) . .
Ir1 P3 C39 C44 -110.8(10) . .
C44 C39 C40 C41 -2.0(18) . .
P3 C39 C40 C41 -177.5(10) . .
C39 C40 C41 C42 2(2) . .
C40 C41 C42 C43 -1(2) . .
C41 C42 C43 C44 0(2) . .
C42 C43 C44 C39 -1(2) . .
C40 C39 C44 C43 1.5(19) . .
P3 C39 C44 C43 176.8(11) . .
C39 P3 C45 C50 83.1(13) . .
C51 P3 C45 C50 -21.2(13) . .
Ir1 P3 C45 C50 -150.7(11) . .
C39 P3 C45 C46 -99.6(10) . .
C51 P3 C45 C46 156.0(10) . .
Ir1 P3 C45 C46 26.6(11) . .
C50 C45 C46 C47 -1.2(19) . .
P3 C45 C46 C47 -178.5(10) . .
C45 C46 C47 C48 0(2) . .
C46 C47 C48 C49 1(2) . .
C47 C48 C49 C50 -1(2) . .
C46 C45 C50 C49 1(2) . .
P3 C45 C50 C49 178.0(12) . .
C48 C49 C50 C45 0(2) . .
C39 P3 C51 C52 170.4(10) . .
C45 P3 C51 C52 -85.9(10) . .
Ir1 P3 C51 C52 43.2(11) . .
C39 P3 C51 C56 -17.8(12) . .
C45 P3 C51 C56 86.0(11) . .
Ir1 P3 C51 C56 -144.9(10) . .
C56 C51 C52 C53 0(2) . .
P3 C51 C52 C53 172.3(10) . .
C51 C52 C53 C54 0(2) . .
C52 C53 C54 C55 1(2) . .
C53 C54 C55 C56 -3(3) . .
C52 C51 C56 C55 -2(2) . .
P3 C51 C56 C55 -173.8(11) . .
C54 C55 C56 C51 3(2) . .
C59 C57 C58 C59 2(3) 3_665 .
C57 C58 C59 C57 -2(3) . 3_665
C62 C60 C61 C62 -2(3) 3_675 .
C60 C61 C62 C60 2(3) . 3_675
