# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012
data_global
_journal_name_full 'Dalton Trans.'
_journal_coden_cambridge 0222
#TrackingRef 'CifData.cif'
_audit_creation_method SHELXL-97
# SUBMISSION DETAILS
_publ_contact_author_name 'Hajime Kameo'
_publ_contact_author_address '3-3-138 Sugimoto,Sumiyoshi-ku,Osaka,Japan'
_publ_contact_author_email h.kameo@sci.osaka-cu.ac.jp
_publ_contact_author_fax 81-6-6605-2252
_publ_contact_author_phone 81-6-6605-3145
_publ_contact_letter ?
_publ_requested_category ?
# TITLE AND AUTHOR LIST
_publ_section_title ' '
_publ_section_title_footnote ?
loop_
_publ_author_name
_publ_author_address
'Hajime Kameo'
; Department of Chemistry Graduate School of Science
Osaka City University
3-3-138 Sugimoto Sumiyoshi-ku
Osaka 558-8585
Japan
;
'Sho Ishii'
; Department of Chemistry Graduate School of Science
Osaka City University
3-3-138 Sugimoto Sumiyoshi-ku
Osaka 558-8585
Japan
;
'Hiroshi Nakazawa'
; Department of Chemistry Graduate School of Science
Osaka City University
3-3-138 Sugimoto Sumiyoshi-ku
Osaka 558-8585
Japan
;
# TEXT
_audit_creation_date 2011-05-20
_audit_author_name 'Tanaka, R.'
#=========================================================
data_1-Ir
_database_code_depnum_ccdc_archive 'CCDC 870279'
#TrackingRef 'CifData.cif'
# CHEMICAL DATA
_chemical_formula_moiety 'C55 H42 Ir O P3 Si'
_chemical_formula_sum 'C55 H42 Ir O P3 Si'
_chemical_formula_weight 1032.09
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'
Si Si 0.0817 0.0704 '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'
# CRYSTAL DATA
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M P21/c
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_Int_Tables_number 14
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'
_cell_length_a 12.9826(5)
_cell_length_b 17.4845(6)
_cell_length_c 19.8833(8)
_cell_angle_alpha 90.00
_cell_angle_beta 98.9331(17)
_cell_angle_gamma 90.00
_cell_volume 4458.6(3)
_cell_formula_units_Z 4
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 13882
_cell_measurement_theta_min 4.0112
_cell_measurement_theta_max 27.4835
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description Prism
_exptl_crystal_colour Yellow
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.23
_exptl_crystal_size_min 0.12
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.538
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2064
_exptl_absorpt_coefficient_mu 3.170
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.5046
_exptl_absorpt_correction_T_max 0.7022
_exptl_absorpt_process_details '(Jacobson, 1998)'
_exptl_special_details ?
# EXPERIMENTAL DATA
_diffrn_radiation_wavelength 0.71070
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'Rotating Anode'
_diffrn_radiation_monochromator 'Graphite Monochromator'
_diffrn_radiation_detector CCD
_diffrn_measurement_method '\w or \f'
_diffrn_measurement_device 'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature 200(2)
_diffrn_source_power 12.5000
_diffrn_source_voltage 50.0000
_diffrn_source_current 250.0000
_diffrn_reflns_number 35197
_diffrn_reflns_av_R_equivalents 0.0548
_diffrn_reflns_av_sigmaI/netI 0.0464
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_k_min -22
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min 4.01
_diffrn_reflns_theta_max 27.48
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measurement_details
;
scan:
Number of images: 600
Slice: -80.0000 - 100.0000
Image width: 0.3000
Exp time: 3.0000
Rotation axis: Phi
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 45.2431
2theta: 19.7964
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 3.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 0.0000
XTD: 45.2431
2theta: 19.7964
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 3.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 90.0000
XTD: 45.2431
2theta: 19.7964
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 3.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 180.0000
XTD: 45.2431
2theta: 19.7964
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 3.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 270.0000
XTD: 45.2431
2theta: 19.7964
;
# REFINEMENT DATA
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total 10169
_reflns_number_gt 9501
_reflns_threshold_expression >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+4.4028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_number_reflns 10169
_refine_ls_number_parameters 550
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0405
_refine_ls_R_factor_gt 0.0354
_refine_ls_wR_factor_ref 0.0797
_refine_ls_wR_factor_gt 0.0777
_refine_ls_goodness_of_fit_ref 1.141
_refine_ls_restrained_S_all 1.141
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.609
_refine_diff_density_min -0.955
_refine_diff_density_rms 0.118
_computing_data_collection 'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement CrystalClear
_computing_data_reduction ?
_computing_structure_solution 'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material SHELXL97
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.753604(8) 0.139014(7) 0.224715(6) 0.01393(5) Uani 1 1 d . . .
C1 C 0.7399(2) 0.2303(2) 0.2739(2) 0.0267(8) Uani 1 1 d . . .
O1 O 0.7322(2) 0.28653(19) 0.3026(2) 0.0549(10) Uani 1 1 d . . .
Si1 Si 0.78168(6) 0.02743(5) 0.16317(5) 0.01647(18) Uani 1 1 d . . .
P1 P 0.80711(6) 0.19339(5) 0.13085(4) 0.01796(17) Uani 1 1 d . . .
P2 P 0.58656(6) 0.09229(5) 0.20760(4) 0.01675(17) Uani 1 1 d . . .
P3 P 0.88132(5) 0.08157(5) 0.29978(4) 0.01569(16) Uani 1 1 d . . .
C2 C 0.7727(2) 0.0527(2) 0.07036(18) 0.0221(7) Uani 1 1 d . . .
C3 C 0.7520(3) 0.0009(2) 0.0163(2) 0.0301(8) Uani 1 1 d . . .
H3A H 0.7506 -0.0524 0.0256 0.036 Uiso 1 1 calc R . .
C4 C 0.7334(3) 0.0262(3) -0.0505(2) 0.0386(10) Uani 1 1 d . . .
H4A H 0.7186 -0.0094 -0.0868 0.046 Uiso 1 1 calc R . .
C5 C 0.7365(3) 0.1040(3) -0.0638(2) 0.0404(10) Uani 1 1 d . . .
H5A H 0.7220 0.1215 -0.1095 0.048 Uiso 1 1 calc R . .
C6 C 0.7604(3) 0.1565(3) -0.0117(2) 0.0317(8) Uani 1 1 d . . .
H6A H 0.7645 0.2095 -0.0216 0.038 Uiso 1 1 calc R . .
C7 C 0.7785(3) 0.1310(2) 0.05589(18) 0.0217(7) Uani 1 1 d . . .
C8 C 0.9484(2) 0.2094(2) 0.13858(18) 0.0229(7) Uani 1 1 d . . .
C9 C 1.0149(3) 0.1575(3) 0.1143(2) 0.0348(9) Uani 1 1 d . . .
H9A H 0.9873 0.1141 0.0889 0.042 Uiso 1 1 calc R . .
C10 C 1.1221(3) 0.1693(3) 0.1274(3) 0.0462(12) Uani 1 1 d . . .
H10A H 1.1675 0.1333 0.1114 0.055 Uiso 1 1 calc R . .
C11 C 1.1630(3) 0.2323(3) 0.1631(3) 0.0492(13) Uani 1 1 d . . .
H11A H 1.2364 0.2396 0.1718 0.059 Uiso 1 1 calc R . .
C12 C 1.0984(3) 0.2847(3) 0.1865(3) 0.0435(11) Uani 1 1 d . . .
H12A H 1.1267 0.3291 0.2100 0.052 Uiso 1 1 calc R . .
C13 C 0.9912(3) 0.2725(2) 0.1756(2) 0.0326(9) Uani 1 1 d . . .
H13A H 0.9467 0.3076 0.1937 0.039 Uiso 1 1 calc R . .
C14 C 0.7550(2) 0.2876(2) 0.10167(19) 0.0230(7) Uani 1 1 d . . .
C15 C 0.8064(3) 0.3358(2) 0.0622(2) 0.0312(8) Uani 1 1 d . . .
H15A H 0.8716 0.3207 0.0505 0.037 Uiso 1 1 calc R . .
C16 C 0.7634(3) 0.4056(2) 0.0398(2) 0.0386(10) Uani 1 1 d . . .
H16A H 0.7991 0.4381 0.0129 0.046 Uiso 1 1 calc R . .
C17 C 0.6689(4) 0.4277(3) 0.0567(3) 0.0453(11) Uani 1 1 d . . .
H17A H 0.6389 0.4752 0.0408 0.054 Uiso 1 1 calc R . .
C18 C 0.6183(3) 0.3812(3) 0.0963(3) 0.0521(14) Uani 1 1 d . . .
H18A H 0.5538 0.3971 0.1087 0.063 Uiso 1 1 calc R . .
C19 C 0.6606(3) 0.3109(3) 0.1186(3) 0.0393(10) Uani 1 1 d . . .
H19A H 0.6244 0.2788 0.1456 0.047 Uiso 1 1 calc R . .
C20 C 0.6767(2) -0.04385(19) 0.17552(17) 0.0190(6) Uani 1 1 d . . .
C21 C 0.6845(3) -0.1227(2) 0.1698(2) 0.0272(8) Uani 1 1 d . . .
H21A H 0.7447 -0.1439 0.1552 0.033 Uiso 1 1 calc R . .
C22 C 0.6065(3) -0.1713(2) 0.1848(2) 0.0332(9) Uani 1 1 d . . .
H22A H 0.6145 -0.2252 0.1822 0.040 Uiso 1 1 calc R . .
C23 C 0.5176(3) -0.1406(2) 0.2036(3) 0.0373(10) Uani 1 1 d . . .
H23A H 0.4634 -0.1735 0.2131 0.045 Uiso 1 1 calc R . .
C24 C 0.5062(3) -0.0615(2) 0.2087(2) 0.0312(9) Uani 1 1 d . . .
H24A H 0.4442 -0.0409 0.2211 0.037 Uiso 1 1 calc R . .
C25 C 0.5858(2) -0.01266(19) 0.19562(18) 0.0201(7) Uani 1 1 d . . .
C26 C 0.5032(2) 0.12645(19) 0.1299(2) 0.0217(7) Uani 1 1 d . . .
C27 C 0.5111(3) 0.0937(2) 0.06713(19) 0.0279(8) Uani 1 1 d . . .
H27A H 0.5504 0.0481 0.0654 0.033 Uiso 1 1 calc R . .
C28 C 0.4624(3) 0.1265(2) 0.0070(2) 0.0340(9) Uani 1 1 d . . .
H28A H 0.4686 0.1039 -0.0356 0.041 Uiso 1 1 calc R . .
C29 C 0.4043(3) 0.1930(3) 0.0099(2) 0.0380(10) Uani 1 1 d . . .
H29A H 0.3713 0.2163 -0.0311 0.046 Uiso 1 1 calc R . .
C30 C 0.3943(3) 0.2252(2) 0.0714(2) 0.0377(10) Uani 1 1 d . . .
H30A H 0.3530 0.2698 0.0728 0.045 Uiso 1 1 calc R . .
C31 C 0.4443(3) 0.1931(2) 0.1318(2) 0.0297(8) Uani 1 1 d . . .
H31A H 0.4384 0.2164 0.1742 0.036 Uiso 1 1 calc R . .
C32 C 0.5027(2) 0.1073(2) 0.2734(2) 0.0223(7) Uani 1 1 d . . .
C33 C 0.3945(3) 0.0938(2) 0.2601(2) 0.0325(9) Uani 1 1 d . . .
H33A H 0.3619 0.0798 0.2156 0.039 Uiso 1 1 calc R . .
C34 C 0.3356(3) 0.1010(3) 0.3127(3) 0.0447(12) Uani 1 1 d . . .
H34A H 0.2626 0.0916 0.3040 0.054 Uiso 1 1 calc R . .
C35 C 0.3818(4) 0.1214(3) 0.3769(3) 0.0478(12) Uani 1 1 d . . .
H35A H 0.3410 0.1253 0.4125 0.057 Uiso 1 1 calc R . .
C36 C 0.4879(4) 0.1363(3) 0.3899(2) 0.0406(10) Uani 1 1 d . . .
H36A H 0.5195 0.1518 0.4341 0.049 Uiso 1 1 calc R . .
C37 C 0.5474(3) 0.1284(2) 0.3386(2) 0.0285(8) Uani 1 1 d . . .
H37A H 0.6203 0.1377 0.3480 0.034 Uiso 1 1 calc R . .
C38 C 0.9154(2) -0.01185(19) 0.19519(18) 0.0187(6) Uani 1 1 d . . .
C39 C 0.9700(3) -0.0641(2) 0.1606(2) 0.0287(8) Uani 1 1 d . . .
H39A H 0.9378 -0.0844 0.1182 0.034 Uiso 1 1 calc R . .
C40 C 1.0703(3) -0.0868(2) 0.1874(2) 0.0343(9) Uani 1 1 d . . .
H40A H 1.1069 -0.1218 0.1631 0.041 Uiso 1 1 calc R . .
C41 C 1.1171(3) -0.0583(2) 0.2499(2) 0.0328(9) Uani 1 1 d . . .
H41A H 1.1856 -0.0741 0.2684 0.039 Uiso 1 1 calc R . .
C42 C 1.0647(2) -0.0069(2) 0.2855(2) 0.0257(8) Uani 1 1 d . . .
H42A H 1.0969 0.0121 0.3284 0.031 Uiso 1 1 calc R . .
C43 C 0.9639(2) 0.01711(19) 0.25779(18) 0.0195(7) Uani 1 1 d . . .
C44 C 0.8468(2) 0.01447(19) 0.36427(17) 0.0193(7) Uani 1 1 d . . .
C45 C 0.7447(3) -0.0105(2) 0.36093(19) 0.0249(7) Uani 1 1 d . . .
H45A H 0.6918 0.0105 0.3277 0.030 Uiso 1 1 calc R . .
C46 C 0.7187(3) -0.0660(2) 0.4057(2) 0.0317(9) Uani 1 1 d . . .
H46A H 0.6484 -0.0825 0.4030 0.038 Uiso 1 1 calc R . .
C47 C 0.7945(3) -0.0969(2) 0.4539(2) 0.0324(9) Uani 1 1 d . . .
H47A H 0.7768 -0.1347 0.4845 0.039 Uiso 1 1 calc R . .
C48 C 0.8966(3) -0.0729(2) 0.4578(2) 0.0334(9) Uani 1 1 d . . .
H48A H 0.9493 -0.0945 0.4909 0.040 Uiso 1 1 calc R . .
C49 C 0.9224(3) -0.0177(2) 0.4138(2) 0.0286(8) Uani 1 1 d . . .
H49A H 0.9927 -0.0012 0.4173 0.034 Uiso 1 1 calc R . .
C50 C 0.9705(2) 0.14739(18) 0.35096(18) 0.0191(7) Uani 1 1 d . . .
C51 C 0.9397(3) 0.1823(2) 0.40777(19) 0.0260(8) Uani 1 1 d . . .
H51A H 0.8749 0.1689 0.4210 0.031 Uiso 1 1 calc R . .
C52 C 1.0029(3) 0.2363(2) 0.4451(2) 0.0316(8) Uani 1 1 d . . .
H52A H 0.9808 0.2600 0.4834 0.038 Uiso 1 1 calc R . .
C53 C 1.0976(3) 0.2557(2) 0.4266(2) 0.0360(10) Uani 1 1 d . . .
H53A H 1.1422 0.2912 0.4531 0.043 Uiso 1 1 calc R . .
C54 C 1.1270(3) 0.2232(2) 0.3692(3) 0.0362(10) Uani 1 1 d . . .
H54A H 1.1914 0.2376 0.3558 0.043 Uiso 1 1 calc R . .
C55 C 1.0639(3) 0.1700(2) 0.3308(2) 0.0286(8) Uani 1 1 d . . .
H55A H 1.0844 0.1490 0.2908 0.034 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01229(6) 0.01394(7) 0.01556(7) -0.00003(4) 0.00215(4) 0.00084(4)
C1 0.0163(14) 0.029(2) 0.035(2) -0.0081(16) 0.0041(14) -0.0001(12)
O1 0.0443(17) 0.0410(19) 0.081(3) -0.0377(19) 0.0159(17) -0.0020(14)
Si1 0.0171(4) 0.0158(4) 0.0163(4) -0.0008(3) 0.0020(3) 0.0016(3)
P1 0.0184(3) 0.0162(4) 0.0196(4) 0.0020(3) 0.0040(3) 0.0009(3)
P2 0.0125(3) 0.0172(4) 0.0202(4) 0.0003(3) 0.0016(3) 0.0009(3)
P3 0.0133(3) 0.0176(4) 0.0158(4) 0.0009(3) 0.0012(3) 0.0004(3)
C2 0.0216(15) 0.0237(18) 0.0213(18) 0.0009(14) 0.0045(12) 0.0011(12)
C3 0.0367(19) 0.029(2) 0.025(2) -0.0046(16) 0.0053(15) -0.0006(15)
C4 0.054(2) 0.040(2) 0.022(2) -0.0057(18) 0.0068(17) -0.0048(19)
C5 0.054(2) 0.049(3) 0.019(2) 0.0052(19) 0.0062(17) -0.005(2)
C6 0.038(2) 0.036(2) 0.0205(19) 0.0080(17) 0.0051(15) -0.0053(16)
C7 0.0240(15) 0.0241(18) 0.0172(17) 0.0038(14) 0.0034(13) 0.0003(12)
C8 0.0196(14) 0.0274(19) 0.0225(18) 0.0072(15) 0.0060(12) 0.0016(13)
C9 0.0291(18) 0.036(2) 0.041(3) 0.0008(19) 0.0103(17) 0.0048(16)
C10 0.0276(19) 0.055(3) 0.059(3) 0.004(3) 0.0158(19) 0.0149(19)
C11 0.0199(17) 0.066(3) 0.062(3) 0.017(3) 0.0063(18) -0.0036(19)
C12 0.032(2) 0.043(3) 0.055(3) 0.006(2) 0.0018(19) -0.0159(18)
C13 0.0255(17) 0.033(2) 0.040(2) -0.0003(18) 0.0065(15) -0.0038(15)
C14 0.0241(15) 0.0209(18) 0.0233(18) 0.0041(14) 0.0012(13) 0.0025(13)
C15 0.040(2) 0.0258(19) 0.030(2) 0.0099(17) 0.0131(16) 0.0050(16)
C16 0.057(2) 0.023(2) 0.037(2) 0.0114(18) 0.0108(19) 0.0005(17)
C17 0.056(3) 0.024(2) 0.053(3) 0.011(2) -0.001(2) 0.0115(19)
C18 0.037(2) 0.042(3) 0.080(4) 0.023(3) 0.017(2) 0.018(2)
C19 0.0259(17) 0.038(2) 0.055(3) 0.020(2) 0.0088(17) 0.0071(16)
C20 0.0209(14) 0.0188(16) 0.0161(16) 0.0005(13) -0.0003(12) -0.0018(12)
C21 0.0307(17) 0.0207(18) 0.029(2) -0.0008(15) 0.0007(15) 0.0005(14)
C22 0.040(2) 0.0158(18) 0.041(2) 0.0002(16) -0.0010(17) -0.0034(15)
C23 0.0301(19) 0.027(2) 0.055(3) 0.0056(19) 0.0072(18) -0.0098(15)
C24 0.0225(16) 0.027(2) 0.045(2) 0.0026(17) 0.0057(15) -0.0025(14)
C25 0.0175(14) 0.0182(16) 0.0226(17) 0.0019(13) -0.0028(12) -0.0004(12)
C26 0.0133(13) 0.0187(17) 0.032(2) 0.0030(14) -0.0006(13) -0.0009(11)
C27 0.0268(16) 0.028(2) 0.026(2) -0.0015(15) -0.0044(14) 0.0065(14)
C28 0.036(2) 0.038(2) 0.024(2) -0.0013(17) -0.0053(16) 0.0007(16)
C29 0.0346(19) 0.042(2) 0.033(2) 0.0114(19) -0.0085(16) 0.0030(17)
C30 0.0335(19) 0.032(2) 0.044(3) 0.0091(19) -0.0061(17) 0.0104(16)
C31 0.0278(17) 0.0256(19) 0.034(2) 0.0011(16) -0.0018(15) 0.0049(14)
C32 0.0191(14) 0.0201(17) 0.0298(19) 0.0055(14) 0.0104(13) 0.0025(12)
C33 0.0214(16) 0.031(2) 0.048(3) -0.0003(18) 0.0137(16) -0.0025(14)
C34 0.031(2) 0.035(2) 0.075(4) 0.008(2) 0.029(2) 0.0024(17)
C35 0.055(3) 0.040(3) 0.059(3) 0.012(2) 0.042(3) 0.012(2)
C36 0.052(2) 0.045(3) 0.029(2) 0.0082(19) 0.0194(19) 0.0146(19)
C37 0.0294(17) 0.031(2) 0.027(2) 0.0058(16) 0.0098(15) 0.0077(14)
C38 0.0177(14) 0.0157(16) 0.0238(18) 0.0009(13) 0.0070(12) 0.0010(11)
C39 0.0290(17) 0.0241(19) 0.034(2) -0.0039(16) 0.0076(15) 0.0059(14)
C40 0.0289(17) 0.030(2) 0.046(3) -0.0037(19) 0.0124(17) 0.0133(15)
C41 0.0195(15) 0.030(2) 0.049(3) 0.0049(18) 0.0057(15) 0.0070(14)
C42 0.0179(15) 0.0268(19) 0.032(2) 0.0023(16) 0.0034(13) 0.0022(13)
C43 0.0160(13) 0.0190(16) 0.0246(18) 0.0034(14) 0.0068(12) 0.0028(12)
C44 0.0237(15) 0.0149(16) 0.0190(17) 0.0021(13) 0.0024(12) 0.0006(12)
C45 0.0223(15) 0.030(2) 0.0226(18) 0.0093(15) 0.0023(13) 0.0001(13)
C46 0.0289(17) 0.032(2) 0.035(2) 0.0074(17) 0.0052(15) -0.0079(15)
C47 0.048(2) 0.024(2) 0.024(2) 0.0092(16) 0.0035(16) -0.0068(16)
C48 0.0384(19) 0.031(2) 0.027(2) 0.0088(17) -0.0073(16) 0.0019(16)
C49 0.0241(16) 0.032(2) 0.028(2) 0.0041(16) -0.0027(14) -0.0017(14)
C50 0.0185(14) 0.0157(16) 0.0214(18) 0.0011(13) -0.0021(12) -0.0002(11)
C51 0.0272(16) 0.0238(19) 0.0267(19) -0.0004(15) 0.0028(14) -0.0026(13)
C52 0.040(2) 0.030(2) 0.023(2) -0.0012(16) 0.0004(15) -0.0057(16)
C53 0.0363(19) 0.0185(19) 0.047(3) 0.0022(18) -0.0134(18) -0.0080(15)
C54 0.0222(16) 0.024(2) 0.061(3) 0.0035(19) 0.0016(17) -0.0085(14)
C55 0.0222(16) 0.0253(19) 0.039(2) 0.0020(17) 0.0070(15) -0.0004(13)
# MOLECULAR GEOMETRY
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.895(4) . ?
Ir1 P3 2.2840(8) . ?
Ir1 P2 2.2928(7) . ?
Ir1 P1 2.2962(9) . ?
Ir1 Si1 2.3612(9) . ?
C1 O1 1.148(5) . ?
Si1 C2 1.884(4) . ?
Si1 C38 1.884(3) . ?
Si1 C20 1.891(3) . ?
P1 C8 1.838(3) . ?
P1 C7 1.838(4) . ?
P1 C14 1.840(4) . ?
P2 C26 1.842(4) . ?
P2 C32 1.847(4) . ?
P2 C25 1.850(3) . ?
P3 C50 1.826(3) . ?
P3 C43 1.843(3) . ?
P3 C44 1.844(3) . ?
C2 C3 1.399(5) . ?
C2 C7 1.403(5) . ?
C3 C4 1.385(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.400(5) . ?
C6 H6A 0.9500 . ?
C8 C9 1.391(5) . ?
C8 C13 1.393(5) . ?
C9 C10 1.391(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.372(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.371(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C19 1.383(5) . ?
C14 C15 1.390(5) . ?
C15 C16 1.387(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.370(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(6) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.388(5) . ?
C20 C25 1.412(5) . ?
C21 C22 1.390(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.376(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.396(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.396(5) . ?
C24 H24A 0.9500 . ?
C26 C27 1.392(5) . ?
C26 C31 1.398(5) . ?
C27 C28 1.387(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.392(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.371(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.391(5) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C37 1.385(5) . ?
C32 C33 1.408(5) . ?
C33 C34 1.395(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.370(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.386(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.380(6) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C43 1.400(5) . ?
C38 C39 1.401(5) . ?
C39 C40 1.386(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.388(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.386(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.402(4) . ?
C42 H42A 0.9500 . ?
C44 C45 1.387(4) . ?
C44 C49 1.397(5) . ?
C45 C46 1.394(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.374(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.381(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.378(5) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C55 1.392(5) . ?
C50 C51 1.396(5) . ?
C51 C52 1.387(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.379(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.380(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.388(5) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
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
C1 Ir1 P3 98.65(11) . . ?
C1 Ir1 P2 102.37(9) . . ?
P3 Ir1 P2 120.95(3) . . ?
C1 Ir1 P1 97.75(12) . . ?
P3 Ir1 P1 115.63(3) . . ?
P2 Ir1 P1 115.18(3) . . ?
C1 Ir1 Si1 176.40(10) . . ?
P3 Ir1 Si1 79.66(3) . . ?
P2 Ir1 Si1 81.21(3) . . ?
P1 Ir1 Si1 80.23(3) . . ?
O1 C1 Ir1 178.6(4) . . ?
C2 Si1 C38 109.28(15) . . ?
C2 Si1 C20 110.23(15) . . ?
C38 Si1 C20 111.18(14) . . ?
C2 Si1 Ir1 108.82(12) . . ?
C38 Si1 Ir1 109.54(11) . . ?
C20 Si1 Ir1 107.75(11) . . ?
C8 P1 C7 103.41(16) . . ?
C8 P1 C14 101.71(16) . . ?
C7 P1 C14 104.92(16) . . ?
C8 P1 Ir1 114.78(12) . . ?
C7 P1 Ir1 111.39(12) . . ?
C14 P1 Ir1 118.96(12) . . ?
C26 P2 C32 102.34(16) . . ?
C26 P2 C25 102.89(15) . . ?
C32 P2 C25 103.91(16) . . ?
C26 P2 Ir1 115.33(11) . . ?
C32 P2 Ir1 119.50(12) . . ?
C25 P2 Ir1 111.01(10) . . ?
C50 P3 C43 105.93(15) . . ?
C50 P3 C44 102.42(15) . . ?
C43 P3 C44 98.47(15) . . ?
C50 P3 Ir1 114.85(11) . . ?
C43 P3 Ir1 112.79(11) . . ?
C44 P3 Ir1 120.26(10) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 Si1 125.1(3) . . ?
C7 C2 Si1 115.6(3) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 P1 124.9(3) . . ?
C2 C7 P1 115.0(3) . . ?
C9 C8 C13 118.8(3) . . ?
C9 C8 P1 122.5(3) . . ?
C13 C8 P1 118.4(3) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C8 120.7(4) . . ?
C12 C13 H13A 119.7 . . ?
C8 C13 H13A 119.7 . . ?
C19 C14 C15 118.7(3) . . ?
C19 C14 P1 118.9(3) . . ?
C15 C14 P1 122.4(3) . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C14 C19 C18 120.3(4) . . ?
C14 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C21 C20 C25 118.8(3) . . ?
C21 C20 Si1 125.4(3) . . ?
C25 C20 Si1 115.7(2) . . ?
C20 C21 C22 121.6(4) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 C20 119.4(3) . . ?
C24 C25 P2 124.9(3) . . ?
C20 C25 P2 115.6(2) . . ?
C27 C26 C31 119.0(3) . . ?
C27 C26 P2 120.2(3) . . ?
C31 C26 P2 120.0(3) . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C27 C28 C29 119.3(4) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C29 C30 C31 120.6(4) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C30 C31 C26 119.8(4) . . ?
C30 C31 H31A 120.1 . . ?
C26 C31 H31A 120.1 . . ?
C37 C32 C33 118.8(4) . . ?
C37 C32 P2 119.6(2) . . ?
C33 C32 P2 121.6(3) . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C37 C36 C35 119.8(5) . . ?
C37 C36 H36A 120.1 . . ?
C35 C36 H36A 120.1 . . ?
C36 C37 C32 121.2(4) . . ?
C36 C37 H37A 119.4 . . ?
C32 C37 H37A 119.4 . . ?
C43 C38 C39 118.7(3) . . ?
C43 C38 Si1 115.6(2) . . ?
C39 C38 Si1 125.6(3) . . ?
C40 C39 C38 121.0(4) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40A 120.1 . . ?
C41 C40 H40A 120.1 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 H42A 120.1 . . ?
C43 C42 H42A 120.1 . . ?
C38 C43 C42 120.3(3) . . ?
C38 C43 P3 114.3(2) . . ?
C42 C43 P3 125.3(3) . . ?
C45 C44 C49 118.0(3) . . ?
C45 C44 P3 120.0(2) . . ?
C49 C44 P3 121.8(3) . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 H45A 119.6 . . ?
C46 C45 H45A 119.6 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C46 C47 C48 119.8(4) . . ?
C46 C47 H47A 120.1 . . ?
C48 C47 H47A 120.1 . . ?
C49 C48 C47 120.2(3) . . ?
C49 C48 H48A 119.9 . . ?
C47 C48 H48A 119.9 . . ?
C48 C49 C44 121.1(3) . . ?
C48 C49 H49A 119.4 . . ?
C44 C49 H49A 119.4 . . ?
C55 C50 C51 118.7(3) . . ?
C55 C50 P3 121.6(3) . . ?
C51 C50 P3 119.3(3) . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51A 119.7 . . ?
C50 C51 H51A 119.7 . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C52 C53 C54 119.4(3) . . ?
C52 C53 H53A 120.3 . . ?
C54 C53 H53A 120.3 . . ?
C53 C54 C55 121.1(4) . . ?
C53 C54 H54A 119.5 . . ?
C55 C54 H54A 119.5 . . ?
C54 C55 C50 119.8(4) . . ?
C54 C55 H55A 120.1 . . ?
C50 C55 H55A 120.1 . . ?
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
P3 Ir1 C1 O1 117(13) . . . . ?
P2 Ir1 C1 O1 -119(13) . . . . ?
P1 Ir1 C1 O1 -1(13) . . . . ?
Si1 Ir1 C1 O1 55(14) . . . . ?
C1 Ir1 Si1 C2 -79(2) . . . . ?
P3 Ir1 Si1 C2 -141.59(11) . . . . ?
P2 Ir1 Si1 C2 94.55(11) . . . . ?
P1 Ir1 Si1 C2 -23.05(11) . . . . ?
C1 Ir1 Si1 C38 40(2) . . . . ?
P3 Ir1 Si1 C38 -22.17(11) . . . . ?
P2 Ir1 Si1 C38 -146.03(12) . . . . ?
P1 Ir1 Si1 C38 96.37(11) . . . . ?
C1 Ir1 Si1 C20 161.2(19) . . . . ?
P3 Ir1 Si1 C20 98.90(11) . . . . ?
P2 Ir1 Si1 C20 -24.96(11) . . . . ?
P1 Ir1 Si1 C20 -142.57(11) . . . . ?
C1 Ir1 P1 C8 86.46(16) . . . . ?
P3 Ir1 P1 C8 -17.06(14) . . . . ?
P2 Ir1 P1 C8 -165.91(14) . . . . ?
Si1 Ir1 P1 C8 -90.52(14) . . . . ?
C1 Ir1 P1 C7 -156.47(15) . . . . ?
P3 Ir1 P1 C7 100.01(12) . . . . ?
P2 Ir1 P1 C7 -48.84(12) . . . . ?
Si1 Ir1 P1 C7 26.55(12) . . . . ?
C1 Ir1 P1 C14 -34.27(16) . . . . ?
P3 Ir1 P1 C14 -137.79(13) . . . . ?
P2 Ir1 P1 C14 73.36(13) . . . . ?
Si1 Ir1 P1 C14 148.75(13) . . . . ?
C1 Ir1 P2 C26 88.54(18) . . . . ?
P3 Ir1 P2 C26 -163.34(13) . . . . ?
P1 Ir1 P2 C26 -16.28(14) . . . . ?
Si1 Ir1 P2 C26 -91.07(13) . . . . ?
C1 Ir1 P2 C32 -34.11(18) . . . . ?
P3 Ir1 P2 C32 74.02(13) . . . . ?
P1 Ir1 P2 C32 -138.92(13) . . . . ?
Si1 Ir1 P2 C32 146.29(13) . . . . ?
C1 Ir1 P2 C25 -154.98(18) . . . . ?
P3 Ir1 P2 C25 -46.85(13) . . . . ?
P1 Ir1 P2 C25 100.21(13) . . . . ?
Si1 Ir1 P2 C25 25.42(12) . . . . ?
C1 Ir1 P3 C50 -29.70(17) . . . . ?
P2 Ir1 P3 C50 -139.81(13) . . . . ?
P1 Ir1 P3 C50 73.27(13) . . . . ?
Si1 Ir1 P3 C50 147.07(13) . . . . ?
C1 Ir1 P3 C43 -151.22(16) . . . . ?
P2 Ir1 P3 C43 98.67(12) . . . . ?
P1 Ir1 P3 C43 -48.25(12) . . . . ?
Si1 Ir1 P3 C43 25.56(12) . . . . ?
C1 Ir1 P3 C44 93.30(17) . . . . ?
P2 Ir1 P3 C44 -16.81(14) . . . . ?
P1 Ir1 P3 C44 -163.73(13) . . . . ?
Si1 Ir1 P3 C44 -89.92(13) . . . . ?
C38 Si1 C2 C3 81.9(3) . . . . ?
C20 Si1 C2 C3 -40.6(3) . . . . ?
Ir1 Si1 C2 C3 -158.6(3) . . . . ?
C38 Si1 C2 C7 -104.0(3) . . . . ?
C20 Si1 C2 C7 133.5(2) . . . . ?
Ir1 Si1 C2 C7 15.6(3) . . . . ?
C7 C2 C3 C4 -2.5(5) . . . . ?
Si1 C2 C3 C4 171.5(3) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C4 C5 C6 C7 -2.0(6) . . . . ?
C5 C6 C7 C2 0.2(6) . . . . ?
C5 C6 C7 P1 -178.1(3) . . . . ?
C3 C2 C7 C6 2.0(5) . . . . ?
Si1 C2 C7 C6 -172.5(3) . . . . ?
C3 C2 C7 P1 -179.5(3) . . . . ?
Si1 C2 C7 P1 6.0(3) . . . . ?
C8 P1 C7 C6 -83.9(3) . . . . ?
C14 P1 C7 C6 22.3(3) . . . . ?
Ir1 P1 C7 C6 152.3(3) . . . . ?
C8 P1 C7 C2 97.7(3) . . . . ?
C14 P1 C7 C2 -156.1(3) . . . . ?
Ir1 P1 C7 C2 -26.1(3) . . . . ?
C7 P1 C8 C9 -26.4(4) . . . . ?
C14 P1 C8 C9 -135.0(3) . . . . ?
Ir1 P1 C8 C9 95.2(3) . . . . ?
C7 P1 C8 C13 159.7(3) . . . . ?
C14 P1 C8 C13 51.0(3) . . . . ?
Ir1 P1 C8 C13 -78.8(3) . . . . ?
C13 C8 C9 C10 0.0(6) . . . . ?
P1 C8 C9 C10 -173.9(4) . . . . ?
C8 C9 C10 C11 -1.0(7) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
C10 C11 C12 C13 2.0(7) . . . . ?
C11 C12 C13 C8 -3.0(7) . . . . ?
C9 C8 C13 C12 1.9(6) . . . . ?
P1 C8 C13 C12 176.1(3) . . . . ?
C8 P1 C14 C19 -150.7(3) . . . . ?
C7 P1 C14 C19 101.8(3) . . . . ?
Ir1 P1 C14 C19 -23.6(4) . . . . ?
C8 P1 C14 C15 30.3(4) . . . . ?
C7 P1 C14 C15 -77.2(3) . . . . ?
Ir1 P1 C14 C15 157.5(3) . . . . ?
C19 C14 C15 C16 -0.5(6) . . . . ?
P1 C14 C15 C16 178.4(3) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 C19 -1.3(8) . . . . ?
C15 C14 C19 C18 0.1(7) . . . . ?
P1 C14 C19 C18 -178.9(4) . . . . ?
C17 C18 C19 C14 0.8(8) . . . . ?
C2 Si1 C20 C21 86.0(3) . . . . ?
C38 Si1 C20 C21 -35.4(4) . . . . ?
Ir1 Si1 C20 C21 -155.4(3) . . . . ?
C2 Si1 C20 C25 -97.4(3) . . . . ?
C38 Si1 C20 C25 141.2(2) . . . . ?
Ir1 Si1 C20 C25 21.2(3) . . . . ?
C25 C20 C21 C22 -1.5(6) . . . . ?
Si1 C20 C21 C22 175.0(3) . . . . ?
C20 C21 C22 C23 2.4(6) . . . . ?
C21 C22 C23 C24 -1.2(7) . . . . ?
C22 C23 C24 C25 -0.8(7) . . . . ?
C23 C24 C25 C20 1.6(6) . . . . ?
C23 C24 C25 P2 -174.4(3) . . . . ?
C21 C20 C25 C24 -0.4(5) . . . . ?
Si1 C20 C25 C24 -177.3(3) . . . . ?
C21 C20 C25 P2 175.9(3) . . . . ?
Si1 C20 C25 P2 -0.9(3) . . . . ?
C26 P2 C25 C24 -80.8(3) . . . . ?
C32 P2 C25 C24 25.7(4) . . . . ?
Ir1 P2 C25 C24 155.3(3) . . . . ?
C26 P2 C25 C20 103.1(3) . . . . ?
C32 P2 C25 C20 -150.5(3) . . . . ?
Ir1 P2 C25 C20 -20.8(3) . . . . ?
C32 P2 C26 C27 -148.5(3) . . . . ?
C25 P2 C26 C27 -40.9(3) . . . . ?
Ir1 P2 C26 C27 80.1(3) . . . . ?
C32 P2 C26 C31 41.8(3) . . . . ?
C25 P2 C26 C31 149.4(3) . . . . ?
Ir1 P2 C26 C31 -89.5(3) . . . . ?
C31 C26 C27 C28 0.6(5) . . . . ?
P2 C26 C27 C28 -169.1(3) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C28 C29 C30 C31 1.7(7) . . . . ?
C29 C30 C31 C26 -1.5(6) . . . . ?
C27 C26 C31 C30 0.3(5) . . . . ?
P2 C26 C31 C30 170.1(3) . . . . ?
C26 P2 C32 C37 -145.3(3) . . . . ?
C25 P2 C32 C37 107.9(3) . . . . ?
Ir1 P2 C32 C37 -16.5(3) . . . . ?
C26 P2 C32 C33 38.2(3) . . . . ?
C25 P2 C32 C33 -68.6(3) . . . . ?
Ir1 P2 C32 C33 167.1(3) . . . . ?
C37 C32 C33 C34 -0.8(6) . . . . ?
P2 C32 C33 C34 175.7(3) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C33 C34 C35 C36 1.0(7) . . . . ?
C34 C35 C36 C37 -1.8(7) . . . . ?
C35 C36 C37 C32 1.3(6) . . . . ?
C33 C32 C37 C36 0.0(6) . . . . ?
P2 C32 C37 C36 -176.6(3) . . . . ?
C2 Si1 C38 C43 134.3(3) . . . . ?
C20 Si1 C38 C43 -103.8(3) . . . . ?
Ir1 Si1 C38 C43 15.2(3) . . . . ?
C2 Si1 C38 C39 -43.1(3) . . . . ?
C20 Si1 C38 C39 78.8(3) . . . . ?
Ir1 Si1 C38 C39 -162.2(3) . . . . ?
C43 C38 C39 C40 -0.2(6) . . . . ?
Si1 C38 C39 C40 177.0(3) . . . . ?
C38 C39 C40 C41 0.9(6) . . . . ?
C39 C40 C41 C42 -0.5(6) . . . . ?
C40 C41 C42 C43 -0.7(6) . . . . ?
C39 C38 C43 C42 -0.9(5) . . . . ?
Si1 C38 C43 C42 -178.4(3) . . . . ?
C39 C38 C43 P3 -177.1(3) . . . . ?
Si1 C38 C43 P3 5.3(3) . . . . ?
C41 C42 C43 C38 1.3(5) . . . . ?
C41 C42 C43 P3 177.2(3) . . . . ?
C50 P3 C43 C38 -151.4(3) . . . . ?
C44 P3 C43 C38 103.0(3) . . . . ?
Ir1 P3 C43 C38 -24.9(3) . . . . ?
C50 P3 C43 C42 32.6(3) . . . . ?
C44 P3 C43 C42 -73.0(3) . . . . ?
Ir1 P3 C43 C42 159.0(3) . . . . ?
C50 P3 C44 C45 138.8(3) . . . . ?
C43 P3 C44 C45 -112.8(3) . . . . ?
Ir1 P3 C44 C45 9.9(3) . . . . ?
C50 P3 C44 C49 -46.8(3) . . . . ?
C43 P3 C44 C49 61.7(3) . . . . ?
Ir1 P3 C44 C49 -175.6(3) . . . . ?
C49 C44 C45 C46 -0.1(6) . . . . ?
P3 C44 C45 C46 174.6(3) . . . . ?
C44 C45 C46 C47 -0.2(6) . . . . ?
C45 C46 C47 C48 0.0(6) . . . . ?
C46 C47 C48 C49 0.5(7) . . . . ?
C47 C48 C49 C44 -0.7(6) . . . . ?
C45 C44 C49 C48 0.5(6) . . . . ?
P3 C44 C49 C48 -174.1(3) . . . . ?
C43 P3 C50 C55 32.0(3) . . . . ?
C44 P3 C50 C55 134.7(3) . . . . ?
Ir1 P3 C50 C55 -93.2(3) . . . . ?
C43 P3 C50 C51 -155.0(3) . . . . ?
C44 P3 C50 C51 -52.3(3) . . . . ?
Ir1 P3 C50 C51 79.8(3) . . . . ?
C55 C50 C51 C52 -2.5(5) . . . . ?
P3 C50 C51 C52 -175.8(3) . . . . ?
C50 C51 C52 C53 -0.5(6) . . . . ?
C51 C52 C53 C54 2.6(6) . . . . ?
C52 C53 C54 C55 -1.6(6) . . . . ?
C53 C54 C55 C50 -1.5(6) . . . . ?
C51 C50 C55 C54 3.5(5) . . . . ?
P3 C50 C55 C54 176.6(3) . . . . ?
#===END of 1-Ir
data_2-Ir
_database_code_depnum_ccdc_archive 'CCDC 870280'
#TrackingRef 'CifData.cif'
# CHEMICAL DATA
_chemical_formula_moiety 'C55 H42 Ge Ir O P3, 2(C4 H8 O)'
_chemical_formula_sum 'C63 H58 Ge Ir O3 P3'
_chemical_formula_weight 1220.79
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'
Ge Ge 0.1547 1.8001 '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'
# CRYSTAL DATA
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M P21/c
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_Int_Tables_number 14
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'
_cell_length_a 18.7464(13)
_cell_length_b 16.4200(10)
_cell_length_c 17.0190(11)
_cell_angle_alpha 90.00
_cell_angle_beta 94.9330(19)
_cell_angle_gamma 90.00
_cell_volume 5219.3(6)
_cell_formula_units_Z 4
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 8275
_cell_measurement_theta_min 4.0350
_cell_measurement_theta_max 27.4835
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description Prism
_exptl_crystal_colour 'Pale Yellow'
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.05
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.554
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2456
_exptl_absorpt_coefficient_mu 3.262
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.3947
_exptl_absorpt_correction_T_max 0.8539
_exptl_absorpt_process_details '(Jacobson, 1998)'
_exptl_special_details ?
# EXPERIMENTAL DATA
_diffrn_radiation_wavelength 0.71070
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'Rotating Anode'
_diffrn_radiation_monochromator 'Graphite Monochromator'
_diffrn_radiation_detector CCD
_diffrn_measurement_method '\w or \f'
_diffrn_measurement_device 'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature 200(2)
_diffrn_source_power 15.0000
_diffrn_source_voltage 60.0000
_diffrn_source_current 250.0000
_diffrn_reflns_number 49313
_diffrn_reflns_av_R_equivalents 0.0490
_diffrn_reflns_av_sigmaI/netI 0.0417
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min 4.03
_diffrn_reflns_theta_max 27.48
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measurement_details
;
scan:
Number of images: 360
Slice: -80.0000 - 100.0000
Image width: 0.5000
Exp time: 5.0000
Rotation axis: Phi
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 35.1443
2theta: 9.8037
scan:
Number of images: 100
Slice: -30.0000 - 20.0000
Image width: 0.5000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 0.0000
XTD: 35.1443
2theta: 9.8037
scan:
Number of images: 100
Slice: -30.0000 - 20.0000
Image width: 0.5000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 90.0000
XTD: 35.1443
2theta: 9.8037
scan:
Number of images: 100
Slice: -30.0000 - 20.0000
Image width: 0.5000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 180.0000
XTD: 35.1443
2theta: 9.8037
;
# REFINEMENT DATA
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total 11852
_reflns_number_gt 11254
_reflns_threshold_expression >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+9.6925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_number_reflns 11852
_refine_ls_number_parameters 640
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0417
_refine_ls_R_factor_gt 0.0383
_refine_ls_wR_factor_ref 0.0788
_refine_ls_wR_factor_gt 0.0773
_refine_ls_goodness_of_fit_ref 1.171
_refine_ls_restrained_S_all 1.171
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 2.111
_refine_diff_density_min -0.812
_refine_diff_density_rms 0.104
_computing_data_collection 'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement CrystalClear
_computing_data_reduction ?
_computing_structure_solution 'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material SHELXL97
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.288034(6) 0.062856(8) 0.383993(8) 0.01682(4) Uani 1 1 d . . .
C1 C 0.33597(19) -0.0323(2) 0.4249(2) 0.0258(8) Uani 1 1 d . . .
O1 O 0.36175(17) -0.09107(19) 0.4487(2) 0.0482(8) Uani 1 1 d . . .
Ge1 Ge 0.223469(18) 0.18273(2) 0.33628(2) 0.01880(8) Uani 1 1 d . . .
P1 P 0.28654(5) 0.03549(5) 0.25064(5) 0.01908(17) Uani 1 1 d . . .
C2 C 0.20672(18) 0.1780(2) 0.2211(2) 0.0224(7) Uani 1 1 d . . .
C3 C 0.1705(2) 0.2364(2) 0.1727(2) 0.0293(8) Uani 1 1 d . . .
H3 H 0.1483 0.2816 0.1956 0.035 Uiso 1 1 calc R . .
C4 C 0.1671(2) 0.2284(3) 0.0913(2) 0.0328(9) Uani 1 1 d . . .
H4 H 0.1418 0.2676 0.0587 0.039 Uiso 1 1 calc R . .
C5 C 0.2002(2) 0.1637(3) 0.0573(2) 0.0333(9) Uani 1 1 d . . .
H5 H 0.1983 0.1592 0.0015 0.040 Uiso 1 1 calc R . .
C6 C 0.2363(2) 0.1055(2) 0.1043(2) 0.0275(8) Uani 1 1 d . . .
H6 H 0.2593 0.0613 0.0809 0.033 Uiso 1 1 calc R . .
C7 C 0.23866(18) 0.1119(2) 0.1865(2) 0.0219(7) Uani 1 1 d . . .
C8 C 0.2445(2) -0.0611(2) 0.2175(2) 0.0238(7) Uani 1 1 d . . .
C9 C 0.1832(2) -0.0644(3) 0.1654(3) 0.0374(10) Uani 1 1 d . . .
H9 H 0.1612 -0.0154 0.1464 0.045 Uiso 1 1 calc R . .
C10 C 0.1541(3) -0.1385(3) 0.1411(3) 0.0546(14) Uani 1 1 d . . .
H10 H 0.1122 -0.1396 0.1055 0.066 Uiso 1 1 calc R . .
C11 C 0.1844(3) -0.2101(3) 0.1672(3) 0.0509(13) Uani 1 1 d . . .
H11 H 0.1644 -0.2606 0.1491 0.061 Uiso 1 1 calc R . .
C12 C 0.2444(3) -0.2082(3) 0.2201(3) 0.0420(11) Uani 1 1 d . . .
H12 H 0.2653 -0.2579 0.2393 0.050 Uiso 1 1 calc R . .
C13 C 0.2742(2) -0.1351(2) 0.2455(3) 0.0335(9) Uani 1 1 d . . .
H13 H 0.3154 -0.1348 0.2822 0.040 Uiso 1 1 calc R . .
C14 C 0.37090(19) 0.0338(2) 0.2025(2) 0.0227(7) Uani 1 1 d . . .
C15 C 0.4079(2) 0.1073(2) 0.2008(2) 0.0312(9) Uani 1 1 d . . .
H15 H 0.3903 0.1536 0.2264 0.037 Uiso 1 1 calc R . .
C16 C 0.4698(2) 0.1140(3) 0.1627(3) 0.0374(10) Uani 1 1 d . . .
H16 H 0.4936 0.1649 0.1607 0.045 Uiso 1 1 calc R . .
C17 C 0.4968(2) 0.0458(3) 0.1272(3) 0.0432(11) Uani 1 1 d . . .
H17 H 0.5397 0.0497 0.1017 0.052 Uiso 1 1 calc R . .
C18 C 0.4618(2) -0.0269(3) 0.1290(3) 0.0423(11) Uani 1 1 d . . .
H18 H 0.4808 -0.0734 0.1051 0.051 Uiso 1 1 calc R . .
C19 C 0.3981(2) -0.0334(2) 0.1657(3) 0.0336(9) Uani 1 1 d . . .
H19 H 0.3734 -0.0840 0.1654 0.040 Uiso 1 1 calc R . .
P2 P 0.37020(5) 0.15885(5) 0.43351(5) 0.01905(17) Uani 1 1 d . . .
C20 C 0.27922(19) 0.2806(2) 0.3691(2) 0.0220(7) Uani 1 1 d . . .
C21 C 0.2586(2) 0.3618(2) 0.3540(2) 0.0275(8) Uani 1 1 d . . .
H21 H 0.2181 0.3730 0.3183 0.033 Uiso 1 1 calc R . .
C22 C 0.2967(2) 0.4255(2) 0.3906(3) 0.0331(9) Uani 1 1 d . . .
H22 H 0.2831 0.4802 0.3788 0.040 Uiso 1 1 calc R . .
C23 C 0.3548(2) 0.4094(2) 0.4446(3) 0.0335(9) Uani 1 1 d . . .
H23 H 0.3790 0.4529 0.4724 0.040 Uiso 1 1 calc R . .
C24 C 0.3777(2) 0.3299(2) 0.4580(2) 0.0277(8) Uani 1 1 d . . .
H24 H 0.4185 0.3193 0.4936 0.033 Uiso 1 1 calc R . .
C25 C 0.34088(18) 0.2653(2) 0.4195(2) 0.0212(7) Uani 1 1 d . . .
C26 C 0.45797(18) 0.1566(2) 0.3929(2) 0.0233(7) Uani 1 1 d . . .
C27 C 0.4930(2) 0.2255(2) 0.3681(3) 0.0323(9) Uani 1 1 d . . .
H27 H 0.4710 0.2774 0.3713 0.039 Uiso 1 1 calc R . .
C28 C 0.5600(2) 0.2191(3) 0.3387(3) 0.0403(10) Uani 1 1 d . . .
H28 H 0.5826 0.2665 0.3205 0.048 Uiso 1 1 calc R . .
C29 C 0.5934(2) 0.1450(3) 0.3357(3) 0.0391(10) Uani 1 1 d . . .
H29 H 0.6397 0.1412 0.3173 0.047 Uiso 1 1 calc R . .
C30 C 0.5591(2) 0.0756(3) 0.3598(3) 0.0384(10) Uani 1 1 d . . .
H30 H 0.5819 0.0241 0.3580 0.046 Uiso 1 1 calc R . .
C31 C 0.4917(2) 0.0815(2) 0.3863(3) 0.0330(9) Uani 1 1 d . . .
H31 H 0.4678 0.0333 0.4004 0.040 Uiso 1 1 calc R . .
C32 C 0.39836(19) 0.1593(2) 0.5396(2) 0.0233(7) Uani 1 1 d . . .
C33 C 0.3473(2) 0.1806(2) 0.5912(2) 0.0319(9) Uani 1 1 d . . .
H33 H 0.3012 0.1979 0.5704 0.038 Uiso 1 1 calc R . .
C34 C 0.3631(3) 0.1768(3) 0.6723(3) 0.0412(11) Uani 1 1 d . . .
H34 H 0.3279 0.1913 0.7067 0.049 Uiso 1 1 calc R . .
C35 C 0.4302(3) 0.1520(3) 0.7027(3) 0.0477(12) Uani 1 1 d . . .
H35 H 0.4407 0.1474 0.7581 0.057 Uiso 1 1 calc R . .
C36 C 0.4818(3) 0.1338(3) 0.6527(3) 0.0462(12) Uani 1 1 d . . .
H36 H 0.5284 0.1185 0.6738 0.055 Uiso 1 1 calc R . .
C37 C 0.4663(2) 0.1378(2) 0.5718(2) 0.0327(9) Uani 1 1 d . . .
H37 H 0.5025 0.1256 0.5379 0.039 Uiso 1 1 calc R . .
P3 P 0.18171(5) 0.03511(6) 0.43691(5) 0.01963(18) Uani 1 1 d . . .
C38 C 0.13294(18) 0.1879(2) 0.3865(2) 0.0215(7) Uani 1 1 d . . .
C39 C 0.0849(2) 0.2533(2) 0.3809(2) 0.0290(8) Uani 1 1 d . . .
H39 H 0.0935 0.2979 0.3475 0.035 Uiso 1 1 calc R . .
C40 C 0.0251(2) 0.2540(3) 0.4232(3) 0.0362(10) Uani 1 1 d . . .
H40 H -0.0069 0.2990 0.4193 0.043 Uiso 1 1 calc R . .
C41 C 0.0122(2) 0.1889(3) 0.4710(3) 0.0332(9) Uani 1 1 d . . .
H41 H -0.0288 0.1892 0.5002 0.040 Uiso 1 1 calc R . .
C42 C 0.05824(19) 0.1230(2) 0.4769(2) 0.0281(8) Uani 1 1 d . . .
H42 H 0.0487 0.0782 0.5097 0.034 Uiso 1 1 calc R . .
C43 C 0.11868(18) 0.1221(2) 0.4347(2) 0.0228(7) Uani 1 1 d . . .
C44 C 0.18546(19) -0.0007(2) 0.5404(2) 0.0225(7) Uani 1 1 d . . .
C45 C 0.1294(2) -0.0437(2) 0.5698(2) 0.0303(8) Uani 1 1 d . . .
H45 H 0.0881 -0.0570 0.5360 0.036 Uiso 1 1 calc R . .
C46 C 0.1337(2) -0.0669(3) 0.6484(3) 0.0363(10) Uani 1 1 d . . .
H46 H 0.0948 -0.0951 0.6683 0.044 Uiso 1 1 calc R . .
C47 C 0.1939(3) -0.0496(3) 0.6982(3) 0.0389(10) Uani 1 1 d . . .
H47 H 0.1968 -0.0664 0.7518 0.047 Uiso 1 1 calc R . .
C48 C 0.2497(2) -0.0078(3) 0.6692(2) 0.0363(9) Uani 1 1 d . . .
H48 H 0.2911 0.0049 0.7032 0.044 Uiso 1 1 calc R . .
C49 C 0.2460(2) 0.0160(2) 0.5907(2) 0.0300(8) Uani 1 1 d . . .
H49 H 0.2852 0.0440 0.5712 0.036 Uiso 1 1 calc R . .
C50 C 0.1253(2) -0.0460(2) 0.3894(2) 0.0256(8) Uani 1 1 d . . .
C51 C 0.0560(2) -0.0336(3) 0.3551(3) 0.0354(9) Uani 1 1 d . . .
H51 H 0.0354 0.0193 0.3555 0.042 Uiso 1 1 calc R . .
C52 C 0.0167(3) -0.0979(3) 0.3202(3) 0.0474(12) Uani 1 1 d . . .
H52 H -0.0307 -0.0887 0.2975 0.057 Uiso 1 1 calc R . .
C53 C 0.0458(3) -0.1740(3) 0.3184(3) 0.0460(12) Uani 1 1 d . . .
H53 H 0.0187 -0.2176 0.2943 0.055 Uiso 1 1 calc R . .
C54 C 0.1142(3) -0.1875(3) 0.3514(3) 0.0438(11) Uani 1 1 d . . .
H54 H 0.1345 -0.2404 0.3503 0.053 Uiso 1 1 calc R . .
C55 C 0.1538(2) -0.1235(3) 0.3866(3) 0.0358(9) Uani 1 1 d . . .
H55 H 0.2012 -0.1332 0.4090 0.043 Uiso 1 1 calc R . .
O2 O 0.0564(3) 0.5904(4) 0.4647(4) 0.118(2) Uani 1 1 d . . .
C56 C 0.0901(5) 0.5214(6) 0.4363(7) 0.128(4) Uani 1 1 d . . .
H56 H 0.1416 0.5329 0.4328 0.154 Uiso 1 1 calc R . .
H56A H 0.0860 0.4753 0.4732 0.154 Uiso 1 1 calc R . .
C57 C 0.0578(7) 0.5006(6) 0.3616(6) 0.139(4) Uani 1 1 d . . .
H57 H 0.0250 0.4538 0.3650 0.167 Uiso 1 1 calc R . .
H57A H 0.0943 0.4867 0.3251 0.167 Uiso 1 1 calc R . .
C58 C 0.0175(7) 0.5756(6) 0.3347(5) 0.140(4) Uani 1 1 d . . .
H58 H 0.0466 0.6106 0.3025 0.168 Uiso 1 1 calc R . .
H58A H -0.0278 0.5615 0.3034 0.168 Uiso 1 1 calc R . .
C59 C 0.0038(5) 0.6151(5) 0.4062(5) 0.090(2) Uani 1 1 d . . .
H59 H 0.0054 0.6750 0.3994 0.108 Uiso 1 1 calc R . .
H59A H -0.0443 0.6001 0.4213 0.108 Uiso 1 1 calc R . .
O3 O 0.7336(3) 0.1499(3) 0.1105(3) 0.0867(14) Uani 1 1 d . . .
C60 C 0.6627(4) 0.1795(6) 0.1138(4) 0.089(2) Uani 1 1 d . . .
H60 H 0.6636 0.2330 0.1408 0.107 Uiso 1 1 calc R . .
H60A H 0.6346 0.1411 0.1436 0.107 Uiso 1 1 calc R . .
C61 C 0.6299(4) 0.1879(5) 0.0329(4) 0.079(2) Uani 1 1 d . . .
H61 H 0.5962 0.2345 0.0281 0.095 Uiso 1 1 calc R . .
H61A H 0.6041 0.1377 0.0151 0.095 Uiso 1 1 calc R . .
C62 C 0.6940(4) 0.2027(6) -0.0132(4) 0.094(2) Uani 1 1 d . . .
H62 H 0.6857 0.1811 -0.0676 0.112 Uiso 1 1 calc R . .
H62A H 0.7052 0.2615 -0.0157 0.112 Uiso 1 1 calc R . .
C63 C 0.7513(4) 0.1583(6) 0.0317(4) 0.097(3) Uani 1 1 d . . .
H63 H 0.7573 0.1038 0.0081 0.117 Uiso 1 1 calc R . .
H63A H 0.7970 0.1883 0.0306 0.117 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01428(7) 0.01874(7) 0.01743(7) 0.00156(5) 0.00130(5) 0.00109(5)
C1 0.0229(17) 0.0278(18) 0.027(2) 0.0025(16) 0.0025(15) 0.0005(15)
O1 0.0409(18) 0.0370(16) 0.066(2) 0.0218(16) -0.0012(16) 0.0114(15)
Ge1 0.01751(16) 0.02043(17) 0.01841(18) 0.00137(14) 0.00130(13) 0.00366(14)
P1 0.0184(4) 0.0197(4) 0.0193(4) 0.0005(3) 0.0022(3) 0.0010(3)
C2 0.0188(16) 0.0272(18) 0.0207(18) 0.0018(14) -0.0010(13) -0.0006(14)
C3 0.031(2) 0.0281(19) 0.029(2) 0.0054(16) 0.0011(16) 0.0072(16)
C4 0.034(2) 0.035(2) 0.028(2) 0.0125(17) -0.0047(17) 0.0032(18)
C5 0.033(2) 0.044(2) 0.023(2) 0.0068(17) 0.0011(16) 0.0002(18)
C6 0.0302(19) 0.0316(19) 0.0210(19) -0.0021(15) 0.0047(15) -0.0032(16)
C7 0.0216(16) 0.0234(17) 0.0205(17) 0.0009(14) 0.0011(14) -0.0007(14)
C8 0.0267(18) 0.0225(17) 0.0228(18) -0.0025(14) 0.0057(15) -0.0034(15)
C9 0.033(2) 0.036(2) 0.042(3) 0.0030(19) -0.0064(19) -0.0114(18)
C10 0.048(3) 0.052(3) 0.062(3) 0.001(3) -0.012(3) -0.024(2)
C11 0.064(3) 0.040(3) 0.049(3) -0.009(2) 0.008(3) -0.025(2)
C12 0.058(3) 0.0247(19) 0.044(3) -0.0009(19) 0.013(2) -0.006(2)
C13 0.037(2) 0.031(2) 0.032(2) -0.0037(17) 0.0034(18) -0.0034(18)
C14 0.0211(17) 0.0270(17) 0.0201(18) 0.0006(14) 0.0022(14) 0.0006(14)
C15 0.032(2) 0.031(2) 0.031(2) -0.0056(17) 0.0067(17) -0.0016(17)
C16 0.031(2) 0.042(2) 0.041(3) -0.001(2) 0.0120(18) -0.0076(19)
C17 0.033(2) 0.051(3) 0.048(3) 0.002(2) 0.020(2) 0.002(2)
C18 0.037(2) 0.042(2) 0.050(3) -0.004(2) 0.018(2) 0.013(2)
C19 0.035(2) 0.0270(19) 0.040(2) -0.0025(18) 0.0117(18) 0.0030(17)
P2 0.0161(4) 0.0214(4) 0.0194(4) 0.0008(3) 0.0006(3) -0.0013(3)
C20 0.0259(17) 0.0214(16) 0.0198(17) -0.0008(14) 0.0090(14) 0.0011(14)
C21 0.032(2) 0.0253(18) 0.025(2) 0.0029(15) 0.0044(16) 0.0059(16)
C22 0.043(2) 0.0207(18) 0.037(2) 0.0033(16) 0.0121(19) 0.0031(17)
C23 0.038(2) 0.0251(18) 0.039(2) -0.0021(17) 0.0104(18) -0.0047(17)
C24 0.0254(18) 0.0251(18) 0.032(2) -0.0028(16) 0.0011(16) -0.0019(15)
C25 0.0210(16) 0.0194(16) 0.0233(18) 0.0006(14) 0.0031(14) -0.0001(14)
C26 0.0192(16) 0.0268(17) 0.0237(19) 0.0003(15) 0.0003(14) -0.0009(14)
C27 0.030(2) 0.0286(19) 0.039(2) 0.0049(17) 0.0083(17) -0.0004(17)
C28 0.028(2) 0.042(2) 0.053(3) 0.006(2) 0.0140(19) -0.0098(19)
C29 0.0199(19) 0.046(2) 0.054(3) 0.002(2) 0.0119(18) -0.0020(18)
C30 0.026(2) 0.037(2) 0.053(3) 0.003(2) 0.0126(19) 0.0043(17)
C31 0.0238(19) 0.0291(19) 0.047(3) 0.0030(18) 0.0102(18) -0.0010(16)
C32 0.0241(17) 0.0213(16) 0.0238(19) 0.0007(14) -0.0019(14) -0.0027(14)
C33 0.036(2) 0.033(2) 0.027(2) -0.0013(17) 0.0035(17) 0.0021(17)
C34 0.065(3) 0.036(2) 0.024(2) -0.0055(18) 0.011(2) -0.004(2)
C35 0.076(4) 0.040(2) 0.023(2) -0.0028(19) -0.016(2) -0.003(2)
C36 0.051(3) 0.045(3) 0.038(3) 0.003(2) -0.021(2) 0.004(2)
C37 0.030(2) 0.035(2) 0.031(2) 0.0020(17) -0.0076(17) 0.0029(17)
P3 0.0161(4) 0.0228(4) 0.0202(4) 0.0006(3) 0.0026(3) -0.0008(3)
C38 0.0160(15) 0.0285(17) 0.0194(17) -0.0003(14) -0.0020(13) 0.0033(14)
C39 0.0254(19) 0.0285(19) 0.033(2) 0.0014(16) 0.0013(16) 0.0070(16)
C40 0.0212(19) 0.038(2) 0.049(3) -0.003(2) 0.0026(18) 0.0145(17)
C41 0.0187(17) 0.039(2) 0.043(2) -0.0107(19) 0.0095(16) -0.0025(16)
C42 0.0223(18) 0.0283(18) 0.034(2) -0.0046(16) 0.0057(16) -0.0026(15)
C43 0.0176(16) 0.0286(18) 0.0218(18) -0.0037(15) -0.0012(13) -0.0008(14)
C44 0.0222(17) 0.0259(17) 0.0200(17) 0.0022(14) 0.0058(14) -0.0007(14)
C45 0.0253(19) 0.035(2) 0.031(2) 0.0029(17) 0.0039(16) -0.0058(16)
C46 0.038(2) 0.040(2) 0.033(2) 0.0086(18) 0.0158(18) -0.0015(19)
C47 0.046(3) 0.047(2) 0.025(2) 0.0081(18) 0.0103(19) 0.006(2)
C48 0.035(2) 0.046(2) 0.027(2) 0.0022(18) 0.0006(17) 0.0023(19)
C49 0.0290(19) 0.035(2) 0.027(2) 0.0020(16) 0.0060(16) -0.0051(17)
C50 0.0242(18) 0.0282(18) 0.0253(19) -0.0012(15) 0.0075(15) -0.0079(15)
C51 0.029(2) 0.039(2) 0.037(2) -0.0033(19) -0.0069(17) -0.0023(18)
C52 0.040(3) 0.054(3) 0.045(3) -0.007(2) -0.012(2) -0.014(2)
C53 0.044(3) 0.044(3) 0.049(3) -0.012(2) 0.002(2) -0.023(2)
C54 0.049(3) 0.026(2) 0.058(3) -0.010(2) 0.012(2) -0.012(2)
C55 0.028(2) 0.035(2) 0.045(3) -0.0046(19) 0.0046(18) -0.0015(17)
O2 0.106(4) 0.142(5) 0.100(4) -0.051(4) -0.024(4) 0.034(4)
C56 0.103(7) 0.125(8) 0.151(10) -0.024(7) -0.027(7) 0.049(6)
C57 0.192(11) 0.107(7) 0.119(8) -0.045(7) 0.021(8) 0.040(8)
C58 0.226(13) 0.113(7) 0.075(6) -0.031(5) -0.021(7) 0.049(8)
C59 0.111(6) 0.081(5) 0.076(5) -0.002(4) 0.002(5) 0.017(5)
O3 0.096(4) 0.108(4) 0.054(3) 0.004(3) -0.006(3) 0.015(3)
C60 0.073(5) 0.132(7) 0.063(4) -0.024(4) 0.007(4) -0.012(5)
C61 0.065(4) 0.109(6) 0.065(4) 0.012(4) 0.005(3) -0.013(4)
C62 0.088(5) 0.131(7) 0.062(4) 0.018(4) 0.008(4) 0.005(5)
C63 0.086(5) 0.140(8) 0.066(5) 0.003(5) 0.012(4) 0.024(5)
# MOLECULAR GEOMETRY
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.904(4) . ?
Ir1 P3 2.3022(9) . ?
Ir1 P1 2.3114(9) . ?
Ir1 P2 2.3117(9) . ?
Ir1 Ge1 2.4145(4) . ?
C1 O1 1.138(5) . ?
Ge1 C2 1.959(4) . ?
Ge1 C38 1.967(3) . ?
Ge1 C20 1.972(4) . ?
P1 C8 1.838(4) . ?
P1 C14 1.842(4) . ?
P1 C7 1.845(4) . ?
C2 C7 1.394(5) . ?
C2 C3 1.401(5) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.390(5) . ?
C8 C13 1.403(5) . ?
C9 C10 1.382(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.362(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.389(5) . ?
C14 C15 1.393(5) . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.363(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
P2 C32 1.837(4) . ?
P2 C26 1.839(4) . ?
P2 C25 1.842(3) . ?
C20 C25 1.401(5) . ?
C20 C21 1.405(5) . ?
C21 C22 1.384(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(5) . ?
C24 H24 0.9500 . ?
C26 C27 1.391(5) . ?
C26 C31 1.395(5) . ?
C27 C28 1.396(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.388(5) . ?
C32 C33 1.397(5) . ?
C33 C34 1.387(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
P3 C50 1.844(4) . ?
P3 C43 1.852(4) . ?
P3 C44 1.852(4) . ?
C38 C43 1.396(5) . ?
C38 C39 1.399(5) . ?
C39 C40 1.384(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.393(5) . ?
C42 H42 0.9500 . ?
C44 C49 1.389(5) . ?
C44 C45 1.394(5) . ?
C45 C46 1.386(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.381(5) . ?
C50 C51 1.394(5) . ?
C51 C52 1.391(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.374(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
O2 C59 1.400(8) . ?
O2 C56 1.403(10) . ?
C56 C57 1.403(12) . ?
C56 H56 0.9900 . ?
C56 H56A 0.9900 . ?
C57 C58 1.496(12) . ?
C57 H57 0.9900 . ?
C57 H57A 0.9900 . ?
C58 C59 1.422(11) . ?
C58 H58 0.9900 . ?
C58 H58A 0.9900 . ?
C59 H59 0.9900 . ?
C59 H59A 0.9900 . ?
O3 C63 1.417(8) . ?
O3 C60 1.420(8) . ?
C60 C61 1.466(9) . ?
C60 H60 0.9900 . ?
C60 H60A 0.9900 . ?
C61 C62 1.510(9) . ?
C61 H61 0.9900 . ?
C61 H61A 0.9900 . ?
C62 C63 1.460(10) . ?
C62 H62 0.9900 . ?
C62 H62A 0.9900 . ?
C63 H63 0.9900 . ?
C63 H63A 0.9900 . ?
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
C1 Ir1 P3 95.26(11) . . ?
C1 Ir1 P1 99.51(12) . . ?
P3 Ir1 P1 114.07(3) . . ?
C1 Ir1 P2 98.47(11) . . ?
P3 Ir1 P2 124.37(3) . . ?
P1 Ir1 P2 116.23(3) . . ?
C1 Ir1 Ge1 177.49(11) . . ?
P3 Ir1 Ge1 82.36(2) . . ?
P1 Ir1 Ge1 82.24(2) . . ?
P2 Ir1 Ge1 82.29(2) . . ?
O1 C1 Ir1 176.9(3) . . ?
C2 Ge1 C38 111.49(14) . . ?
C2 Ge1 C20 110.58(15) . . ?
C38 Ge1 C20 107.31(14) . . ?
C2 Ge1 Ir1 109.67(11) . . ?
C38 Ge1 Ir1 108.39(10) . . ?
C20 Ge1 Ir1 109.33(11) . . ?
C8 P1 C14 102.28(17) . . ?
C8 P1 C7 103.36(17) . . ?
C14 P1 C7 98.02(16) . . ?
C8 P1 Ir1 115.98(12) . . ?
C14 P1 Ir1 120.05(12) . . ?
C7 P1 Ir1 114.39(12) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 Ge1 114.6(3) . . ?
C3 C2 Ge1 126.1(3) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.2(3) . . ?
C2 C7 P1 118.9(3) . . ?
C6 C7 P1 120.8(3) . . ?
C9 C8 C13 117.7(3) . . ?
C9 C8 P1 122.6(3) . . ?
C13 C8 P1 119.7(3) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.1(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C19 C14 C15 118.4(4) . . ?
C19 C14 P1 125.1(3) . . ?
C15 C14 P1 116.4(3) . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 120.1(4) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C32 P2 C26 100.28(16) . . ?
C32 P2 C25 100.43(16) . . ?
C26 P2 C25 103.69(16) . . ?
C32 P2 Ir1 119.15(12) . . ?
C26 P2 Ir1 116.07(12) . . ?
C25 P2 Ir1 114.69(12) . . ?
C25 C20 C21 118.8(3) . . ?
C25 C20 Ge1 114.6(2) . . ?
C21 C20 Ge1 126.2(3) . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 119.9(3) . . ?
C24 C25 P2 122.0(3) . . ?
C20 C25 P2 118.1(3) . . ?
C27 C26 C31 117.8(3) . . ?
C27 C26 P2 124.0(3) . . ?
C31 C26 P2 118.3(3) . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 121.4(4) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C37 C32 C33 118.1(4) . . ?
C37 C32 P2 124.2(3) . . ?
C33 C32 P2 117.7(3) . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 120.7(4) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
C50 P3 C43 101.98(17) . . ?
C50 P3 C44 99.27(17) . . ?
C43 P3 C44 103.68(16) . . ?
C50 P3 Ir1 117.01(12) . . ?
C43 P3 Ir1 114.31(12) . . ?
C44 P3 Ir1 118.13(11) . . ?
C43 C38 C39 118.6(3) . . ?
C43 C38 Ge1 115.9(2) . . ?
C39 C38 Ge1 125.3(3) . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C39 119.5(4) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 120.6(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 120.1(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 120.0(3) . . ?
C42 C43 P3 122.9(3) . . ?
C38 C43 P3 117.1(3) . . ?
C49 C44 C45 118.7(3) . . ?
C49 C44 P3 119.0(3) . . ?
C45 C44 P3 122.3(3) . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C44 120.6(4) . . ?
C48 C49 H49 119.7 . . ?
C44 C49 H49 119.7 . . ?
C55 C50 C51 118.0(4) . . ?
C55 C50 P3 118.2(3) . . ?
C51 C50 P3 123.8(3) . . ?
C52 C51 C50 120.6(4) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C53 C52 C51 120.5(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 119.9(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 119.9(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 C54 121.2(4) . . ?
C50 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C59 O2 C56 107.4(6) . . ?
C57 C56 O2 109.7(7) . . ?
C57 C56 H56 109.7 . . ?
O2 C56 H56 109.7 . . ?
C57 C56 H56A 109.7 . . ?
O2 C56 H56A 109.7 . . ?
H56 C56 H56A 108.2 . . ?
C56 C57 C58 104.1(8) . . ?
C56 C57 H57 110.9 . . ?
C58 C57 H57 110.9 . . ?
C56 C57 H57A 110.9 . . ?
C58 C57 H57A 110.9 . . ?
H57 C57 H57A 109.0 . . ?
C59 C58 C57 103.8(8) . . ?
C59 C58 H58 111.0 . . ?
C57 C58 H58 111.0 . . ?
C59 C58 H58A 111.0 . . ?
C57 C58 H58A 111.0 . . ?
H58 C58 H58A 109.0 . . ?
O2 C59 C58 108.0(7) . . ?
O2 C59 H59 110.1 . . ?
C58 C59 H59 110.1 . . ?
O2 C59 H59A 110.1 . . ?
C58 C59 H59A 110.1 . . ?
H59 C59 H59A 108.4 . . ?
C63 O3 C60 107.5(5) . . ?
O3 C60 C61 108.3(6) . . ?
O3 C60 H60 110.0 . . ?
C61 C60 H60 110.0 . . ?
O3 C60 H60A 110.0 . . ?
C61 C60 H60A 110.0 . . ?
H60 C60 H60A 108.4 . . ?
C60 C61 C62 102.4(6) . . ?
C60 C61 H61 111.3 . . ?
C62 C61 H61 111.3 . . ?
C60 C61 H61A 111.3 . . ?
C62 C61 H61A 111.3 . . ?
H61 C61 H61A 109.2 . . ?
C63 C62 C61 103.4(6) . . ?
C63 C62 H62 111.1 . . ?
C61 C62 H62 111.1 . . ?
C63 C62 H62A 111.1 . . ?
C61 C62 H62A 111.1 . . ?
H62 C62 H62A 109.1 . . ?
O3 C63 C62 108.8(6) . . ?
O3 C63 H63 109.9 . . ?
C62 C63 H63 109.9 . . ?
O3 C63 H63A 109.9 . . ?
C62 C63 H63A 109.9 . . ?
H63 C63 H63A 108.3 . . ?
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
P3 Ir1 C1 O1 38(7) . . . . ?
P1 Ir1 C1 O1 -78(7) . . . . ?
P2 Ir1 C1 O1 164(7) . . . . ?
Ge1 Ir1 C1 O1 56(8) . . . . ?
C1 Ir1 Ge1 C2 -131(3) . . . . ?
P3 Ir1 Ge1 C2 -112.59(11) . . . . ?
P1 Ir1 Ge1 C2 3.11(11) . . . . ?
P2 Ir1 Ge1 C2 121.05(11) . . . . ?
C1 Ir1 Ge1 C38 -9(3) . . . . ?
P3 Ir1 Ge1 C38 9.35(11) . . . . ?
P1 Ir1 Ge1 C38 125.04(11) . . . . ?
P2 Ir1 Ge1 C38 -117.02(11) . . . . ?
C1 Ir1 Ge1 C20 107(3) . . . . ?
P3 Ir1 Ge1 C20 126.02(11) . . . . ?
P1 Ir1 Ge1 C20 -118.29(11) . . . . ?
P2 Ir1 Ge1 C20 -0.35(11) . . . . ?
C1 Ir1 P1 C8 56.35(18) . . . . ?
P3 Ir1 P1 C8 -43.83(14) . . . . ?
P2 Ir1 P1 C8 160.77(13) . . . . ?
Ge1 Ir1 P1 C8 -121.84(14) . . . . ?
C1 Ir1 P1 C14 -67.38(18) . . . . ?
P3 Ir1 P1 C14 -167.56(14) . . . . ?
P2 Ir1 P1 C14 37.04(14) . . . . ?
Ge1 Ir1 P1 C14 114.43(14) . . . . ?
C1 Ir1 P1 C7 176.56(17) . . . . ?
P3 Ir1 P1 C7 76.38(13) . . . . ?
P2 Ir1 P1 C7 -79.02(13) . . . . ?
Ge1 Ir1 P1 C7 -1.62(12) . . . . ?
C38 Ge1 C2 C7 -124.8(3) . . . . ?
C20 Ge1 C2 C7 115.9(3) . . . . ?
Ir1 Ge1 C2 C7 -4.8(3) . . . . ?
C38 Ge1 C2 C3 59.5(4) . . . . ?
C20 Ge1 C2 C3 -59.8(4) . . . . ?
Ir1 Ge1 C2 C3 179.5(3) . . . . ?
C7 C2 C3 C4 -0.3(6) . . . . ?
Ge1 C2 C3 C4 175.2(3) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C3 C2 C7 C6 1.8(5) . . . . ?
Ge1 C2 C7 C6 -174.2(3) . . . . ?
C3 C2 C7 P1 179.7(3) . . . . ?
Ge1 C2 C7 P1 3.7(4) . . . . ?
C5 C6 C7 C2 -1.9(6) . . . . ?
C5 C6 C7 P1 -179.8(3) . . . . ?
C8 P1 C7 C2 126.0(3) . . . . ?
C14 P1 C7 C2 -129.2(3) . . . . ?
Ir1 P1 C7 C2 -1.0(3) . . . . ?
C8 P1 C7 C6 -56.1(3) . . . . ?
C14 P1 C7 C6 48.7(3) . . . . ?
Ir1 P1 C7 C6 176.9(3) . . . . ?
C14 P1 C8 C9 -111.0(4) . . . . ?
C7 P1 C8 C9 -9.6(4) . . . . ?
Ir1 P1 C8 C9 116.4(3) . . . . ?
C14 P1 C8 C13 69.4(3) . . . . ?
C7 P1 C8 C13 170.9(3) . . . . ?
Ir1 P1 C8 C13 -63.1(3) . . . . ?
C13 C8 C9 C10 -1.5(7) . . . . ?
P1 C8 C9 C10 178.9(4) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C9 C10 C11 C12 1.3(8) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C11 C12 C13 C8 -0.5(7) . . . . ?
C9 C8 C13 C12 1.7(6) . . . . ?
P1 C8 C13 C12 -178.7(3) . . . . ?
C8 P1 C14 C19 -11.8(4) . . . . ?
C7 P1 C14 C19 -117.4(4) . . . . ?
Ir1 P1 C14 C19 118.3(3) . . . . ?
C8 P1 C14 C15 165.5(3) . . . . ?
C7 P1 C14 C15 59.8(3) . . . . ?
Ir1 P1 C14 C15 -64.4(3) . . . . ?
C19 C14 C15 C16 0.9(6) . . . . ?
P1 C14 C15 C16 -176.6(3) . . . . ?
C14 C15 C16 C17 -1.9(7) . . . . ?
C15 C16 C17 C18 1.1(7) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C15 C14 C19 C18 0.9(6) . . . . ?
P1 C14 C19 C18 178.1(3) . . . . ?
C17 C18 C19 C14 -1.7(7) . . . . ?
C1 Ir1 P2 C32 -53.43(18) . . . . ?
P3 Ir1 P2 C32 48.94(14) . . . . ?
P1 Ir1 P2 C32 -158.47(14) . . . . ?
Ge1 Ir1 P2 C32 124.16(14) . . . . ?
C1 Ir1 P2 C26 66.60(18) . . . . ?
P3 Ir1 P2 C26 168.96(13) . . . . ?
P1 Ir1 P2 C26 -38.45(14) . . . . ?
Ge1 Ir1 P2 C26 -115.82(13) . . . . ?
C1 Ir1 P2 C25 -172.41(17) . . . . ?
P3 Ir1 P2 C25 -70.04(13) . . . . ?
P1 Ir1 P2 C25 82.55(13) . . . . ?
Ge1 Ir1 P2 C25 5.18(13) . . . . ?
C2 Ge1 C20 C25 -126.9(3) . . . . ?
C38 Ge1 C20 C25 111.3(3) . . . . ?
Ir1 Ge1 C20 C25 -6.0(3) . . . . ?
C2 Ge1 C20 C21 60.6(3) . . . . ?
C38 Ge1 C20 C21 -61.2(3) . . . . ?
Ir1 Ge1 C20 C21 -178.6(3) . . . . ?
C25 C20 C21 C22 -2.6(5) . . . . ?
Ge1 C20 C21 C22 169.6(3) . . . . ?
C20 C21 C22 C23 -1.8(6) . . . . ?
C21 C22 C23 C24 4.3(6) . . . . ?
C22 C23 C24 C25 -2.2(6) . . . . ?
C23 C24 C25 C20 -2.3(6) . . . . ?
C23 C24 C25 P2 178.6(3) . . . . ?
C21 C20 C25 C24 4.6(5) . . . . ?
Ge1 C20 C25 C24 -168.5(3) . . . . ?
C21 C20 C25 P2 -176.2(3) . . . . ?
Ge1 C20 C25 P2 10.7(4) . . . . ?
C32 P2 C25 C24 38.9(3) . . . . ?
C26 P2 C25 C24 -64.5(3) . . . . ?
Ir1 P2 C25 C24 168.0(3) . . . . ?
C32 P2 C25 C20 -140.3(3) . . . . ?
C26 P2 C25 C20 116.4(3) . . . . ?
Ir1 P2 C25 C20 -11.2(3) . . . . ?
C32 P2 C26 C27 -96.5(4) . . . . ?
C25 P2 C26 C27 7.0(4) . . . . ?
Ir1 P2 C26 C27 133.7(3) . . . . ?
C32 P2 C26 C31 83.7(3) . . . . ?
C25 P2 C26 C31 -172.8(3) . . . . ?
Ir1 P2 C26 C31 -46.1(3) . . . . ?
C31 C26 C27 C28 -0.8(6) . . . . ?
P2 C26 C27 C28 179.3(3) . . . . ?
C26 C27 C28 C29 -1.8(7) . . . . ?
C27 C28 C29 C30 2.1(7) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C30 C31 C26 -2.8(7) . . . . ?
C27 C26 C31 C30 3.1(6) . . . . ?
P2 C26 C31 C30 -177.0(4) . . . . ?
C26 P2 C32 C37 -17.0(4) . . . . ?
C25 P2 C32 C37 -123.2(3) . . . . ?
Ir1 P2 C32 C37 110.8(3) . . . . ?
C26 P2 C32 C33 164.8(3) . . . . ?
C25 P2 C32 C33 58.7(3) . . . . ?
Ir1 P2 C32 C33 -67.4(3) . . . . ?
C37 C32 C33 C34 -2.8(6) . . . . ?
P2 C32 C33 C34 175.4(3) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C33 C34 C35 C36 2.3(7) . . . . ?
C34 C35 C36 C37 -2.1(7) . . . . ?
C35 C36 C37 C32 -0.6(7) . . . . ?
C33 C32 C37 C36 3.0(6) . . . . ?
P2 C32 C37 C36 -175.2(3) . . . . ?
C1 Ir1 P3 C50 -74.36(18) . . . . ?
P1 Ir1 P3 C50 28.52(15) . . . . ?
P2 Ir1 P3 C50 -178.37(14) . . . . ?
Ge1 Ir1 P3 C50 106.45(14) . . . . ?
C1 Ir1 P3 C43 166.57(17) . . . . ?
P1 Ir1 P3 C43 -90.55(13) . . . . ?
P2 Ir1 P3 C43 62.56(13) . . . . ?
Ge1 Ir1 P3 C43 -12.63(13) . . . . ?
C1 Ir1 P3 C44 44.17(18) . . . . ?
P1 Ir1 P3 C44 147.05(13) . . . . ?
P2 Ir1 P3 C44 -59.85(14) . . . . ?
Ge1 Ir1 P3 C44 -135.03(13) . . . . ?
C2 Ge1 C38 C43 116.5(3) . . . . ?
C20 Ge1 C38 C43 -122.2(3) . . . . ?
Ir1 Ge1 C38 C43 -4.3(3) . . . . ?
C2 Ge1 C38 C39 -67.0(4) . . . . ?
C20 Ge1 C38 C39 54.2(3) . . . . ?
Ir1 Ge1 C38 C39 172.2(3) . . . . ?
C43 C38 C39 C40 1.3(6) . . . . ?
Ge1 C38 C39 C40 -175.1(3) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
C39 C40 C41 C42 -0.2(6) . . . . ?
C40 C41 C42 C43 0.4(6) . . . . ?
C41 C42 C43 C38 0.2(6) . . . . ?
C41 C42 C43 P3 -178.2(3) . . . . ?
C39 C38 C43 C42 -1.0(5) . . . . ?
Ge1 C38 C43 C42 175.7(3) . . . . ?
C39 C38 C43 P3 177.5(3) . . . . ?
Ge1 C38 C43 P3 -5.8(4) . . . . ?
C50 P3 C43 C42 65.5(3) . . . . ?
C44 P3 C43 C42 -37.2(3) . . . . ?
Ir1 P3 C43 C42 -167.2(3) . . . . ?
C50 P3 C43 C38 -112.9(3) . . . . ?
C44 P3 C43 C38 144.3(3) . . . . ?
Ir1 P3 C43 C38 14.4(3) . . . . ?
C50 P3 C44 C49 149.4(3) . . . . ?
C43 P3 C44 C49 -105.8(3) . . . . ?
Ir1 P3 C44 C49 21.8(3) . . . . ?
C50 P3 C44 C45 -31.0(4) . . . . ?
C43 P3 C44 C45 73.8(3) . . . . ?
Ir1 P3 C44 C45 -158.5(3) . . . . ?
C49 C44 C45 C46 1.7(6) . . . . ?
P3 C44 C45 C46 -177.9(3) . . . . ?
C44 C45 C46 C47 -1.4(6) . . . . ?
C45 C46 C47 C48 0.9(7) . . . . ?
C46 C47 C48 C49 -0.7(7) . . . . ?
C47 C48 C49 C44 1.1(7) . . . . ?
C45 C44 C49 C48 -1.6(6) . . . . ?
P3 C44 C49 C48 178.0(3) . . . . ?
C43 P3 C50 C55 -174.7(3) . . . . ?
C44 P3 C50 C55 -68.5(3) . . . . ?
Ir1 P3 C50 C55 59.8(4) . . . . ?
C43 P3 C50 C51 6.2(4) . . . . ?
C44 P3 C50 C51 112.4(4) . . . . ?
Ir1 P3 C50 C51 -119.3(3) . . . . ?
C55 C50 C51 C52 0.9(6) . . . . ?
P3 C50 C51 C52 180.0(4) . . . . ?
C50 C51 C52 C53 -0.6(7) . . . . ?
C51 C52 C53 C54 0.2(8) . . . . ?
C52 C53 C54 C55 -0.1(8) . . . . ?
C51 C50 C55 C54 -0.8(6) . . . . ?
P3 C50 C55 C54 -179.9(4) . . . . ?
C53 C54 C55 C50 0.3(7) . . . . ?
C59 O2 C56 C57 -2.0(13) . . . . ?
O2 C56 C57 C58 17.2(14) . . . . ?
C56 C57 C58 C59 -25.6(13) . . . . ?
C56 O2 C59 C58 -15.3(12) . . . . ?
C57 C58 C59 O2 25.2(12) . . . . ?
C63 O3 C60 C61 13.8(9) . . . . ?
O3 C60 C61 C62 -27.6(9) . . . . ?
C60 C61 C62 C63 30.4(9) . . . . ?
C60 O3 C63 C62 6.7(9) . . . . ?
C61 C62 C63 O3 -23.5(9) . . . . ?
#===END of 2-Ir
data_3-Ir
_database_code_depnum_ccdc_archive 'CCDC 870281'
#TrackingRef 'CifData.cif'
# CHEMICAL DATA
_chemical_formula_moiety 'C55 H42 Ir O P3 Sn, C H2 Cl2'
_chemical_formula_sum 'C56 H44 Cl2 Ir O P3 Sn'
_chemical_formula_weight 1207.61
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
# CRYSTAL DATA
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M P-1
_symmetry_space_group_name_Hall '-P 1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 9.898(2)
_cell_length_b 13.614(3)
_cell_length_c 18.389(4)
_cell_angle_alpha 91.177(2)
_cell_angle_beta 93.212(4)
_cell_angle_gamma 101.952(3)
_cell_volume 2419.0(9)
_cell_formula_units_Z 2
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 8318
_cell_measurement_theta_min 4.0270
_cell_measurement_theta_max 27.4835
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description Prism
_exptl_crystal_colour 'Pale yellow'
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.10
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.658
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1188
_exptl_absorpt_coefficient_mu 3.514
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.4187
_exptl_absorpt_correction_T_max 0.7201
_exptl_absorpt_process_details '(Jacobson, 1998)'
_exptl_special_details ?
# EXPERIMENTAL DATA
_diffrn_radiation_wavelength 0.71070
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'Rotating Anode'
_diffrn_radiation_monochromator 'Graphite Monochromator'
_diffrn_radiation_detector CCD
_diffrn_measurement_method '\w or \f'
_diffrn_measurement_device 'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature 200(2)
_diffrn_source_power 12.5000
_diffrn_source_voltage 50.0000
_diffrn_source_current 250.0000
_diffrn_reflns_number 19460
_diffrn_reflns_av_R_equivalents 0.0405
_diffrn_reflns_av_sigmaI/netI 0.0482
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min 4.02
_diffrn_reflns_theta_max 27.47
_diffrn_reflns_theta_full 27.47
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measurement_details
;
scan:
Number of images: 600
Slice: -80.0000 - 100.0000
Image width: 0.3000
Exp time: 3.0000
Rotation axis: Phi
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 45.2055
2theta: 19.7829
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 3.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 0.0000
XTD: 45.2055
2theta: 19.7829
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 3.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 90.0000
XTD: 45.2055
2theta: 19.7829
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 3.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 180.0000
XTD: 45.2055
2theta: 19.7829
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 3.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 270.0000
XTD: 45.2055
2theta: 19.7829
;
# REFINEMENT DATA
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total 10884
_reflns_number_gt 10313
_reflns_threshold_expression >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+4.7103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_number_reflns 10884
_refine_ls_number_parameters 577
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0393
_refine_ls_R_factor_gt 0.0364
_refine_ls_wR_factor_ref 0.0899
_refine_ls_wR_factor_gt 0.0881
_refine_ls_goodness_of_fit_ref 1.059
_refine_ls_restrained_S_all 1.059
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.944
_refine_diff_density_min -1.364
_refine_diff_density_rms 0.141
_computing_data_collection 'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement CrystalClear
_computing_data_reduction ?
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material SHELXL97
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.681981(13) 0.714476(10) 0.244267(7) 0.01463(5) Uani 1 1 d . . .
C1 C 0.8725(4) 0.7213(4) 0.2405(2) 0.0273(9) Uani 1 1 d . . .
O1 O 0.9902(3) 0.7250(3) 0.2399(2) 0.0478(10) Uani 1 1 d . . .
Sn1 Sn 0.42012(2) 0.707737(18) 0.245972(14) 0.01545(7) Uani 1 1 d . . .
P1 P 0.60689(10) 0.54223(8) 0.23377(6) 0.0198(2) Uani 1 1 d . . .
C2 C 0.3253(4) 0.5514(3) 0.2375(2) 0.0205(8) Uani 1 1 d . . .
C3 C 0.1844(4) 0.5090(3) 0.2423(3) 0.0314(10) Uani 1 1 d . . .
H3A H 0.1197 0.5513 0.2456 0.038 Uiso 1 1 calc R . .
C4 C 0.1391(5) 0.4053(4) 0.2423(3) 0.0398(12) Uani 1 1 d . . .
H4A H 0.0437 0.3770 0.2461 0.048 Uiso 1 1 calc R . .
C5 C 0.2323(5) 0.3434(3) 0.2368(3) 0.0337(10) Uani 1 1 d . . .
H5A H 0.2005 0.2726 0.2360 0.040 Uiso 1 1 calc R . .
C6 C 0.3718(5) 0.3837(3) 0.2325(3) 0.0297(9) Uani 1 1 d . . .
H6A H 0.4357 0.3407 0.2297 0.036 Uiso 1 1 calc R . .
C7 C 0.4186(4) 0.4885(3) 0.2323(2) 0.0213(8) Uani 1 1 d . . .
C8 C 0.6582(4) 0.4705(3) 0.3107(3) 0.0272(9) Uani 1 1 d . . .
C9 C 0.6012(5) 0.4831(4) 0.3761(3) 0.0336(10) Uani 1 1 d . . .
H9A H 0.5402 0.5282 0.3799 0.040 Uiso 1 1 calc R . .
C10 C 0.6324(6) 0.4304(4) 0.4363(3) 0.0487(15) Uani 1 1 d . . .
H10A H 0.5891 0.4370 0.4804 0.058 Uiso 1 1 calc R . .
C11 C 0.7259(7) 0.3686(5) 0.4324(5) 0.067(2) Uani 1 1 d . . .
H11A H 0.7479 0.3332 0.4739 0.080 Uiso 1 1 calc R . .
C12 C 0.7867(7) 0.3583(4) 0.3690(5) 0.065(2) Uani 1 1 d . . .
H12A H 0.8535 0.3174 0.3670 0.078 Uiso 1 1 calc R . .
C13 C 0.7524(5) 0.4067(4) 0.3073(4) 0.0450(14) Uani 1 1 d . . .
H13A H 0.7927 0.3968 0.2628 0.054 Uiso 1 1 calc R . .
C14 C 0.6640(5) 0.4826(3) 0.1540(3) 0.0310(10) Uani 1 1 d . . .
C15 C 0.5724(6) 0.4336(4) 0.0974(3) 0.0486(14) Uani 1 1 d . . .
H15A H 0.4755 0.4259 0.1013 0.058 Uiso 1 1 calc R . .
C16 C 0.6222(8) 0.3962(5) 0.0359(4) 0.070(2) Uani 1 1 d . . .
H16A H 0.5591 0.3644 -0.0025 0.084 Uiso 1 1 calc R . .
C17 C 0.7621(9) 0.4049(6) 0.0300(4) 0.077(2) Uani 1 1 d . . .
H17A H 0.7951 0.3775 -0.0118 0.092 Uiso 1 1 calc R . .
C18 C 0.8544(8) 0.4532(5) 0.0845(5) 0.068(2) Uani 1 1 d . . .
H18A H 0.9510 0.4592 0.0805 0.082 Uiso 1 1 calc R . .
C19 C 0.8053(5) 0.4929(4) 0.1452(3) 0.0439(13) Uani 1 1 d . . .
H19A H 0.8696 0.5281 0.1818 0.053 Uiso 1 1 calc R . .
P2 P 0.66112(9) 0.82000(7) 0.14960(5) 0.01756(19) Uani 1 1 d . . .
C20 C 0.3707(4) 0.7865(3) 0.1516(2) 0.0200(8) Uani 1 1 d . . .
C21 C 0.2392(4) 0.7963(4) 0.1242(3) 0.0289(9) Uani 1 1 d . . .
H21A H 0.1609 0.7718 0.1513 0.035 Uiso 1 1 calc R . .
C22 C 0.2216(4) 0.8410(4) 0.0587(3) 0.0333(10) Uani 1 1 d . . .
H22A H 0.1321 0.8483 0.0414 0.040 Uiso 1 1 calc R . .
C23 C 0.3343(5) 0.8750(4) 0.0184(3) 0.0340(10) Uani 1 1 d . . .
H23A H 0.3218 0.9048 -0.0271 0.041 Uiso 1 1 calc R . .
C24 C 0.4659(4) 0.8661(3) 0.0438(2) 0.0279(9) Uani 1 1 d . . .
H24A H 0.5429 0.8898 0.0157 0.033 Uiso 1 1 calc R . .
C25 C 0.4854(4) 0.8223(3) 0.1107(2) 0.0192(7) Uani 1 1 d . . .
C26 C 0.7531(4) 0.8025(3) 0.0673(2) 0.0237(8) Uani 1 1 d . . .
C27 C 0.7576(5) 0.7058(4) 0.0450(3) 0.0372(11) Uani 1 1 d . . .
H27A H 0.7173 0.6509 0.0731 0.045 Uiso 1 1 calc R . .
C28 C 0.8205(6) 0.6881(4) -0.0183(3) 0.0461(13) Uani 1 1 d . . .
H28A H 0.8204 0.6212 -0.0341 0.055 Uiso 1 1 calc R . .
C29 C 0.8833(5) 0.7682(5) -0.0586(3) 0.0407(12) Uani 1 1 d . . .
H29A H 0.9279 0.7563 -0.1013 0.049 Uiso 1 1 calc R . .
C30 C 0.8808(5) 0.8640(4) -0.0364(2) 0.0326(10) Uani 1 1 d . . .
H30A H 0.9234 0.9187 -0.0642 0.039 Uiso 1 1 calc R . .
C31 C 0.8164(4) 0.8827(4) 0.0263(2) 0.0282(9) Uani 1 1 d . . .
H31A H 0.8155 0.9498 0.0413 0.034 Uiso 1 1 calc R . .
C32 C 0.7277(4) 0.9551(3) 0.1708(2) 0.0224(8) Uani 1 1 d . . .
C33 C 0.6435(5) 1.0243(3) 0.1702(3) 0.0305(9) Uani 1 1 d . . .
H33A H 0.5468 1.0031 0.1592 0.037 Uiso 1 1 calc R . .
C34 C 0.7012(6) 1.1256(4) 0.1858(3) 0.0423(12) Uani 1 1 d . . .
H34A H 0.6429 1.1729 0.1855 0.051 Uiso 1 1 calc R . .
C35 C 0.8399(6) 1.1577(4) 0.2015(3) 0.0467(14) Uani 1 1 d . . .
H35A H 0.8781 1.2271 0.2108 0.056 Uiso 1 1 calc R . .
C36 C 0.9243(5) 1.0888(4) 0.2040(3) 0.0425(13) Uani 1 1 d . . .
H36A H 1.0207 1.1111 0.2154 0.051 Uiso 1 1 calc R . .
C37 C 0.8701(4) 0.9873(4) 0.1900(3) 0.0297(9) Uani 1 1 d . . .
H37A H 0.9284 0.9400 0.1933 0.036 Uiso 1 1 calc R . .
P3 P 0.68500(9) 0.78404(7) 0.36004(5) 0.01581(18) Uani 1 1 d . . .
C38 C 0.3963(4) 0.7752(3) 0.3496(2) 0.0171(7) Uani 1 1 d . . .
C39 C 0.2726(4) 0.7928(3) 0.3767(2) 0.0240(8) Uani 1 1 d . . .
H39A H 0.1877 0.7703 0.3488 0.029 Uiso 1 1 calc R . .
C40 C 0.2728(4) 0.8424(3) 0.4433(2) 0.0256(9) Uani 1 1 d . . .
H40A H 0.1883 0.8518 0.4615 0.031 Uiso 1 1 calc R . .
C41 C 0.3966(4) 0.8782(3) 0.4832(2) 0.0258(8) Uani 1 1 d . . .
H41A H 0.3970 0.9137 0.5282 0.031 Uiso 1 1 calc R . .
C42 C 0.5198(4) 0.8626(3) 0.4580(2) 0.0219(8) Uani 1 1 d . . .
H42A H 0.6044 0.8880 0.4855 0.026 Uiso 1 1 calc R . .
C43 C 0.5203(4) 0.8093(3) 0.3917(2) 0.0170(7) Uani 1 1 d . . .
C44 C 0.7984(4) 0.9087(3) 0.3759(2) 0.0189(7) Uani 1 1 d . . .
C45 C 0.7458(5) 0.9949(3) 0.3634(3) 0.0275(9) Uani 1 1 d . . .
H45A H 0.6516 0.9886 0.3470 0.033 Uiso 1 1 calc R . .
C46 C 0.8299(6) 1.0897(4) 0.3749(3) 0.0392(12) Uani 1 1 d . . .
H46A H 0.7924 1.1477 0.3670 0.047 Uiso 1 1 calc R . .
C47 C 0.9679(6) 1.1005(4) 0.3975(3) 0.0449(13) Uani 1 1 d . . .
H47A H 1.0250 1.1653 0.4062 0.054 Uiso 1 1 calc R . .
C48 C 1.0210(6) 1.0158(5) 0.4072(4) 0.0537(16) Uani 1 1 d . . .
H48A H 1.1164 1.0225 0.4211 0.064 Uiso 1 1 calc R . .
C49 C 0.9373(5) 0.9203(4) 0.3969(3) 0.0398(12) Uani 1 1 d . . .
H49A H 0.9759 0.8627 0.4043 0.048 Uiso 1 1 calc R . .
C50 C 0.7496(4) 0.7145(3) 0.4352(2) 0.0186(7) Uani 1 1 d . . .
C51 C 0.6918(4) 0.6995(3) 0.5024(2) 0.0276(9) Uani 1 1 d . . .
H51A H 0.6116 0.7250 0.5113 0.033 Uiso 1 1 calc R . .
C52 C 0.7483(5) 0.6485(4) 0.5564(3) 0.0359(11) Uani 1 1 d . . .
H52A H 0.7068 0.6396 0.6018 0.043 Uiso 1 1 calc R . .
C53 C 0.8651(5) 0.6101(4) 0.5449(3) 0.0367(11) Uani 1 1 d . . .
H53A H 0.9043 0.5757 0.5824 0.044 Uiso 1 1 calc R . .
C54 C 0.9236(5) 0.6226(4) 0.4784(3) 0.0352(11) Uani 1 1 d . . .
H54A H 1.0038 0.5968 0.4701 0.042 Uiso 1 1 calc R . .
C55 C 0.8656(4) 0.6727(4) 0.4236(3) 0.0281(9) Uani 1 1 d . . .
H55A H 0.9050 0.6787 0.3776 0.034 Uiso 1 1 calc R . .
C56 C 0.3286(11) 0.0281(7) 0.2746(5) 0.094(3) Uani 1 1 d . . .
H56A H 0.3857 -0.0231 0.2695 0.113 Uiso 1 1 calc R . .
H56B H 0.2393 -0.0051 0.2934 0.113 Uiso 1 1 calc R . .
Cl1 Cl 0.2996(2) 0.07508(18) 0.19209(11) 0.0758(6) Uani 1 1 d . . .
Cl2 Cl 0.4159(3) 0.1259(3) 0.33837(12) 0.1148(10) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01293(7) 0.01498(8) 0.01579(8) -0.00013(5) 0.00102(5) 0.00254(5)
C1 0.0220(19) 0.039(2) 0.022(2) 0.0038(18) 0.0031(15) 0.0065(17)
O1 0.0185(15) 0.078(3) 0.048(2) 0.007(2) 0.0073(14) 0.0099(16)
Sn1 0.01317(11) 0.01558(13) 0.01727(13) 0.00031(10) 0.00019(9) 0.00246(9)
P1 0.0177(4) 0.0155(5) 0.0264(5) -0.0019(4) 0.0005(4) 0.0046(3)
C2 0.0194(17) 0.0147(18) 0.024(2) -0.0030(15) -0.0024(14) -0.0034(14)
C3 0.0197(19) 0.023(2) 0.049(3) 0.000(2) -0.0024(18) 0.0016(16)
C4 0.025(2) 0.030(3) 0.059(3) 0.000(2) 0.002(2) -0.0085(18)
C5 0.035(2) 0.0151(19) 0.046(3) 0.0008(19) -0.002(2) -0.0052(17)
C6 0.030(2) 0.019(2) 0.037(3) -0.0057(18) -0.0032(18) 0.0016(16)
C7 0.0192(17) 0.0172(18) 0.025(2) -0.0010(15) -0.0019(14) 0.0001(14)
C8 0.0247(19) 0.0116(18) 0.044(3) 0.0062(17) -0.0078(17) 0.0022(15)
C9 0.030(2) 0.030(2) 0.039(3) 0.010(2) -0.0069(19) 0.0012(18)
C10 0.043(3) 0.046(3) 0.046(3) 0.022(3) -0.013(2) -0.011(2)
C11 0.060(4) 0.040(3) 0.087(5) 0.040(4) -0.038(4) -0.013(3)
C12 0.057(4) 0.029(3) 0.107(6) 0.017(3) -0.031(4) 0.014(3)
C13 0.039(3) 0.023(2) 0.075(4) 0.000(2) -0.011(3) 0.013(2)
C14 0.036(2) 0.020(2) 0.037(3) -0.0056(18) 0.0077(19) 0.0056(17)
C15 0.053(3) 0.037(3) 0.051(3) -0.017(3) 0.005(3) -0.001(2)
C16 0.087(5) 0.056(4) 0.060(4) -0.038(4) 0.020(4) -0.001(4)
C17 0.108(6) 0.056(4) 0.069(5) -0.027(4) 0.045(4) 0.014(4)
C18 0.066(4) 0.056(4) 0.090(6) -0.020(4) 0.040(4) 0.021(3)
C19 0.037(3) 0.040(3) 0.057(4) -0.013(3) 0.012(2) 0.013(2)
P2 0.0170(4) 0.0177(5) 0.0174(5) 0.0015(4) 0.0018(3) 0.0020(3)
C20 0.0185(17) 0.0209(19) 0.0209(19) 0.0014(15) 0.0001(14) 0.0047(14)
C21 0.0193(18) 0.039(3) 0.029(2) 0.0053(19) -0.0034(16) 0.0084(17)
C22 0.023(2) 0.041(3) 0.037(3) 0.006(2) -0.0065(18) 0.0098(18)
C23 0.037(2) 0.038(3) 0.029(2) 0.012(2) -0.0052(18) 0.011(2)
C24 0.028(2) 0.031(2) 0.024(2) 0.0107(18) 0.0017(16) 0.0041(17)
C25 0.0240(18) 0.0167(18) 0.0164(18) 0.0020(14) -0.0006(14) 0.0036(14)
C26 0.0218(18) 0.028(2) 0.020(2) -0.0013(16) 0.0027(14) 0.0037(15)
C27 0.048(3) 0.032(3) 0.031(3) -0.004(2) 0.014(2) 0.004(2)
C28 0.062(3) 0.041(3) 0.035(3) -0.013(2) 0.017(2) 0.008(3)
C29 0.042(3) 0.060(4) 0.018(2) -0.006(2) 0.0093(19) 0.007(2)
C30 0.030(2) 0.049(3) 0.017(2) 0.0016(19) 0.0030(16) 0.004(2)
C31 0.027(2) 0.035(2) 0.022(2) 0.0073(18) 0.0040(16) 0.0037(17)
C32 0.0272(19) 0.021(2) 0.0168(19) -0.0011(15) 0.0044(15) 0.0000(15)
C33 0.040(2) 0.020(2) 0.031(2) 0.0009(18) 0.0042(19) 0.0067(18)
C34 0.063(3) 0.025(2) 0.040(3) -0.001(2) 0.010(2) 0.011(2)
C35 0.063(3) 0.022(2) 0.047(3) -0.006(2) 0.014(3) -0.011(2)
C36 0.040(3) 0.035(3) 0.044(3) -0.008(2) 0.010(2) -0.013(2)
C37 0.025(2) 0.029(2) 0.030(2) -0.0044(18) 0.0039(17) -0.0038(17)
P3 0.0132(4) 0.0167(4) 0.0171(5) -0.0010(4) 0.0010(3) 0.0023(3)
C38 0.0165(16) 0.0180(18) 0.0174(18) 0.0012(14) 0.0033(13) 0.0046(13)
C39 0.0163(17) 0.031(2) 0.024(2) 0.0024(17) 0.0009(14) 0.0046(15)
C40 0.0195(18) 0.032(2) 0.028(2) 0.0043(18) 0.0070(15) 0.0102(16)
C41 0.030(2) 0.028(2) 0.021(2) -0.0009(17) 0.0060(16) 0.0076(17)
C42 0.0198(17) 0.025(2) 0.0204(19) -0.0005(16) 0.0030(14) 0.0029(15)
C43 0.0165(16) 0.0166(17) 0.0188(18) 0.0006(14) 0.0015(13) 0.0054(13)
C44 0.0217(17) 0.0170(18) 0.0166(18) -0.0030(14) 0.0012(14) 0.0008(14)
C45 0.034(2) 0.018(2) 0.031(2) 0.0005(17) 0.0104(18) 0.0058(16)
C46 0.055(3) 0.018(2) 0.044(3) -0.003(2) 0.020(2) 0.004(2)
C47 0.055(3) 0.025(2) 0.045(3) -0.005(2) 0.008(2) -0.016(2)
C48 0.034(3) 0.048(3) 0.067(4) 0.002(3) -0.013(3) -0.016(2)
C49 0.028(2) 0.032(3) 0.053(3) 0.008(2) -0.009(2) -0.0039(19)
C50 0.0194(17) 0.0155(17) 0.0197(19) 0.0033(14) -0.0023(14) 0.0013(13)
C51 0.028(2) 0.031(2) 0.023(2) 0.0056(18) 0.0007(16) 0.0046(17)
C52 0.038(2) 0.041(3) 0.026(2) 0.008(2) -0.0019(19) 0.003(2)
C53 0.041(3) 0.036(3) 0.033(3) 0.013(2) -0.009(2) 0.009(2)
C54 0.030(2) 0.036(3) 0.042(3) 0.011(2) -0.0059(19) 0.0137(19)
C55 0.0244(19) 0.033(2) 0.028(2) 0.0039(18) 0.0010(16) 0.0090(17)
C56 0.127(8) 0.071(6) 0.101(7) 0.043(5) 0.045(6) 0.045(5)
Cl1 0.0768(11) 0.1014(15) 0.0621(11) -0.0138(10) -0.0130(9) 0.0545(11)
Cl2 0.132(2) 0.177(3) 0.0502(12) -0.0136(15) -0.0225(13) 0.077(2)
# MOLECULAR GEOMETRY
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.874(4) . ?
Ir1 P2 2.3071(11) . ?
Ir1 P3 2.3085(11) . ?
Ir1 P1 2.3090(11) . ?
Ir1 Sn1 2.5763(6) . ?
C1 O1 1.157(5) . ?
Sn1 C2 2.140(4) . ?
Sn1 C20 2.144(4) . ?
Sn1 C38 2.145(4) . ?
P1 C14 1.834(5) . ?
P1 C8 1.842(5) . ?
P1 C7 1.854(4) . ?
C2 C7 1.389(6) . ?
C2 C3 1.402(5) . ?
C3 C4 1.389(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.383(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.406(6) . ?
C6 H6A 0.9500 . ?
C8 C9 1.378(7) . ?
C8 C13 1.403(6) . ?
C9 C10 1.386(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.377(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.359(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.385(9) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C19 1.395(7) . ?
C14 C15 1.401(7) . ?
C15 C16 1.387(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(11) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(8) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
P2 C26 1.845(4) . ?
P2 C32 1.846(4) . ?
P2 C25 1.850(4) . ?
C20 C21 1.403(5) . ?
C20 C25 1.404(5) . ?
C21 C22 1.379(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.378(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.400(6) . ?
C24 H24A 0.9500 . ?
C26 C27 1.381(7) . ?
C26 C31 1.398(6) . ?
C27 C28 1.390(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.388(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.364(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.393(6) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.381(6) . ?
C32 C37 1.408(6) . ?
C33 C34 1.396(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.364(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.379(9) . ?
C35 H35A 0.9500 . ?
C36 C37 1.388(7) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
P3 C44 1.839(4) . ?
P3 C50 1.849(4) . ?
P3 C43 1.857(4) . ?
C38 C43 1.402(5) . ?
C38 C39 1.410(5) . ?
C39 C40 1.387(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.383(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.383(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.405(6) . ?
C42 H42A 0.9500 . ?
C44 C49 1.382(6) . ?
C44 C45 1.398(6) . ?
C45 C46 1.388(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.382(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.374(9) . ?
C47 H47A 0.9500 . ?
C48 C49 1.392(7) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C51 1.391(6) . ?
C50 C55 1.408(6) . ?
C51 C52 1.383(6) . ?
C51 H51A 0.9500 . ?
C52 C53 1.388(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.381(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.392(6) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 Cl1 1.691(9) . ?
C56 Cl2 1.800(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
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
C1 Ir1 P2 96.71(14) . . ?
C1 Ir1 P3 97.98(14) . . ?
P2 Ir1 P3 115.85(4) . . ?
C1 Ir1 P1 98.78(15) . . ?
P2 Ir1 P1 123.13(4) . . ?
P3 Ir1 P1 115.54(4) . . ?
C1 Ir1 Sn1 178.37(14) . . ?
P2 Ir1 Sn1 81.69(2) . . ?
P3 Ir1 Sn1 83.01(2) . . ?
P1 Ir1 Sn1 81.91(3) . . ?
O1 C1 Ir1 178.4(4) . . ?
C2 Sn1 C20 112.14(15) . . ?
C2 Sn1 C38 112.69(15) . . ?
C20 Sn1 C38 116.35(15) . . ?
C2 Sn1 Ir1 105.17(11) . . ?
C20 Sn1 Ir1 104.95(10) . . ?
C38 Sn1 Ir1 104.21(10) . . ?
C14 P1 C8 103.8(2) . . ?
C14 P1 C7 104.0(2) . . ?
C8 P1 C7 96.70(19) . . ?
C14 P1 Ir1 114.98(15) . . ?
C8 P1 Ir1 115.99(14) . . ?
C7 P1 Ir1 118.82(14) . . ?
C7 C2 C3 119.2(4) . . ?
C7 C2 Sn1 114.0(3) . . ?
C3 C2 Sn1 126.6(3) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C2 C7 C6 120.0(4) . . ?
C2 C7 P1 120.1(3) . . ?
C6 C7 P1 119.6(3) . . ?
C9 C8 C13 118.7(5) . . ?
C9 C8 P1 116.8(3) . . ?
C13 C8 P1 124.5(4) . . ?
C8 C9 C10 120.4(5) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 120.7(6) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C8 119.9(7) . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C19 C14 C15 117.3(5) . . ?
C19 C14 P1 119.4(4) . . ?
C15 C14 P1 123.1(4) . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 119.5(6) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C18 C19 C14 121.9(6) . . ?
C18 C19 H19A 119.1 . . ?
C14 C19 H19A 119.1 . . ?
C26 P2 C32 100.96(19) . . ?
C26 P2 C25 102.11(18) . . ?
C32 P2 C25 100.45(19) . . ?
C26 P2 Ir1 116.96(15) . . ?
C32 P2 Ir1 115.46(14) . . ?
C25 P2 Ir1 118.12(13) . . ?
C21 C20 C25 118.8(4) . . ?
C21 C20 Sn1 127.5(3) . . ?
C25 C20 Sn1 113.4(3) . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 C20 119.5(4) . . ?
C24 C25 P2 121.0(3) . . ?
C20 C25 P2 119.3(3) . . ?
C27 C26 C31 118.9(4) . . ?
C27 C26 P2 118.3(3) . . ?
C31 C26 P2 122.8(3) . . ?
C26 C27 C28 120.7(5) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C29 C30 C31 120.9(5) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C30 C31 C26 119.8(5) . . ?
C30 C31 H31A 120.1 . . ?
C26 C31 H31A 120.1 . . ?
C33 C32 C37 119.3(4) . . ?
C33 C32 P2 122.7(3) . . ?
C37 C32 P2 117.9(3) . . ?
C32 C33 C34 119.7(5) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 H34A 119.4 . . ?
C33 C34 H34A 119.4 . . ?
C34 C35 C36 119.6(5) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
C35 C36 C37 120.8(5) . . ?
C35 C36 H36A 119.6 . . ?
C37 C36 H36A 119.6 . . ?
C36 C37 C32 119.3(5) . . ?
C36 C37 H37A 120.3 . . ?
C32 C37 H37A 120.3 . . ?
C44 P3 C50 100.67(17) . . ?
C44 P3 C43 100.36(17) . . ?
C50 P3 C43 103.82(18) . . ?
C44 P3 Ir1 115.37(13) . . ?
C50 P3 Ir1 116.16(13) . . ?
C43 P3 Ir1 117.87(12) . . ?
C43 C38 C39 118.3(4) . . ?
C43 C38 Sn1 114.5(3) . . ?
C39 C38 Sn1 127.0(3) . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C41 C40 C39 119.8(4) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 H41A 119.7 . . ?
C42 C41 H41A 119.7 . . ?
C41 C42 C43 120.2(4) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C38 C43 C42 120.0(3) . . ?
C38 C43 P3 120.0(3) . . ?
C42 C43 P3 120.1(3) . . ?
C49 C44 C45 118.3(4) . . ?
C49 C44 P3 121.9(3) . . ?
C45 C44 P3 119.7(3) . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
C47 C46 C45 120.6(5) . . ?
C47 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C48 C47 C46 118.9(4) . . ?
C48 C47 H47A 120.6 . . ?
C46 C47 H47A 120.6 . . ?
C47 C48 C49 121.1(5) . . ?
C47 C48 H48A 119.4 . . ?
C49 C48 H48A 119.4 . . ?
C44 C49 C48 120.5(5) . . ?
C44 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C51 C50 C55 117.2(4) . . ?
C51 C50 P3 125.1(3) . . ?
C55 C50 P3 117.7(3) . . ?
C52 C51 C50 121.5(4) . . ?
C52 C51 H51A 119.2 . . ?
C50 C51 H51A 119.2 . . ?
C51 C52 C53 120.5(5) . . ?
C51 C52 H52A 119.7 . . ?
C53 C52 H52A 119.7 . . ?
C54 C53 C52 119.2(4) . . ?
C54 C53 H53A 120.4 . . ?
C52 C53 H53A 120.4 . . ?
C53 C54 C55 120.2(4) . . ?
C53 C54 H54A 119.9 . . ?
C55 C54 H54A 119.9 . . ?
C54 C55 C50 121.2(4) . . ?
C54 C55 H55A 119.4 . . ?
C50 C55 H55A 119.4 . . ?
Cl1 C56 Cl2 111.0(5) . . ?
Cl1 C56 H56A 109.4 . . ?
Cl2 C56 H56A 109.4 . . ?
Cl1 C56 H56B 109.4 . . ?
Cl2 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
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
P2 Ir1 C1 O1 154(17) . . . . ?
P3 Ir1 C1 O1 37(17) . . . . ?
P1 Ir1 C1 O1 -81(17) . . . . ?
Sn1 Ir1 C1 O1 164(13) . . . . ?
C1 Ir1 Sn1 C2 116(5) . . . . ?
P2 Ir1 Sn1 C2 125.80(12) . . . . ?
P3 Ir1 Sn1 C2 -116.70(12) . . . . ?
P1 Ir1 Sn1 C2 0.44(12) . . . . ?
C1 Ir1 Sn1 C20 -3(5) . . . . ?
P2 Ir1 Sn1 C20 7.34(11) . . . . ?
P3 Ir1 Sn1 C20 124.84(12) . . . . ?
P1 Ir1 Sn1 C20 -118.02(12) . . . . ?
C1 Ir1 Sn1 C38 -125(5) . . . . ?
P2 Ir1 Sn1 C38 -115.45(11) . . . . ?
P3 Ir1 Sn1 C38 2.05(11) . . . . ?
P1 Ir1 Sn1 C38 119.19(11) . . . . ?
C1 Ir1 P1 C14 -54.7(2) . . . . ?
P2 Ir1 P1 C14 49.27(18) . . . . ?
P3 Ir1 P1 C14 -158.00(18) . . . . ?
Sn1 Ir1 P1 C14 123.78(18) . . . . ?
C1 Ir1 P1 C8 66.6(2) . . . . ?
P2 Ir1 P1 C8 170.56(17) . . . . ?
P3 Ir1 P1 C8 -36.71(17) . . . . ?
Sn1 Ir1 P1 C8 -114.93(17) . . . . ?
C1 Ir1 P1 C7 -178.8(2) . . . . ?
P2 Ir1 P1 C7 -74.83(16) . . . . ?
P3 Ir1 P1 C7 77.90(16) . . . . ?
Sn1 Ir1 P1 C7 -0.32(16) . . . . ?
C20 Sn1 C2 C7 112.9(3) . . . . ?
C38 Sn1 C2 C7 -113.5(3) . . . . ?
Ir1 Sn1 C2 C7 -0.6(3) . . . . ?
C20 Sn1 C2 C3 -72.3(4) . . . . ?
C38 Sn1 C2 C3 61.3(4) . . . . ?
Ir1 Sn1 C2 C3 174.2(4) . . . . ?
C7 C2 C3 C4 0.4(7) . . . . ?
Sn1 C2 C3 C4 -174.2(4) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C4 C5 C6 C7 -1.2(8) . . . . ?
C3 C2 C7 C6 -0.5(6) . . . . ?
Sn1 C2 C7 C6 174.8(3) . . . . ?
C3 C2 C7 P1 -174.8(3) . . . . ?
Sn1 C2 C7 P1 0.4(4) . . . . ?
C5 C6 C7 C2 0.9(7) . . . . ?
C5 C6 C7 P1 175.3(4) . . . . ?
C14 P1 C7 C2 -129.3(4) . . . . ?
C8 P1 C7 C2 124.6(4) . . . . ?
Ir1 P1 C7 C2 0.0(4) . . . . ?
C14 P1 C7 C6 56.3(4) . . . . ?
C8 P1 C7 C6 -49.7(4) . . . . ?
Ir1 P1 C7 C6 -174.4(3) . . . . ?
C14 P1 C8 C9 -165.7(3) . . . . ?
C7 P1 C8 C9 -59.5(4) . . . . ?
Ir1 P1 C8 C9 67.2(3) . . . . ?
C14 P1 C8 C13 15.8(4) . . . . ?
C7 P1 C8 C13 122.1(4) . . . . ?
Ir1 P1 C8 C13 -111.3(4) . . . . ?
C13 C8 C9 C10 -2.7(7) . . . . ?
P1 C8 C9 C10 178.8(4) . . . . ?
C8 C9 C10 C11 3.2(7) . . . . ?
C9 C10 C11 C12 -0.7(9) . . . . ?
C10 C11 C12 C13 -2.2(9) . . . . ?
C11 C12 C13 C8 2.6(9) . . . . ?
C9 C8 C13 C12 -0.2(7) . . . . ?
P1 C8 C13 C12 178.2(4) . . . . ?
C8 P1 C14 C19 -68.5(5) . . . . ?
C7 P1 C14 C19 -169.1(4) . . . . ?
Ir1 P1 C14 C19 59.2(5) . . . . ?
C8 P1 C14 C15 117.1(5) . . . . ?
C7 P1 C14 C15 16.5(5) . . . . ?
Ir1 P1 C14 C15 -115.1(4) . . . . ?
C19 C14 C15 C16 0.8(9) . . . . ?
P1 C14 C15 C16 175.2(5) . . . . ?
C14 C15 C16 C17 1.3(12) . . . . ?
C15 C16 C17 C18 -1.7(13) . . . . ?
C16 C17 C18 C19 0.0(13) . . . . ?
C17 C18 C19 C14 2.1(11) . . . . ?
C15 C14 C19 C18 -2.5(9) . . . . ?
P1 C14 C19 C18 -177.2(5) . . . . ?
C1 Ir1 P2 C26 43.4(2) . . . . ?
P3 Ir1 P2 C26 145.65(15) . . . . ?
P1 Ir1 P2 C26 -61.70(15) . . . . ?
Sn1 Ir1 P2 C26 -136.32(15) . . . . ?
C1 Ir1 P2 C32 -75.2(2) . . . . ?
P3 Ir1 P2 C32 27.07(15) . . . . ?
P1 Ir1 P2 C32 179.72(15) . . . . ?
Sn1 Ir1 P2 C32 105.10(15) . . . . ?
C1 Ir1 P2 C25 166.0(2) . . . . ?
P3 Ir1 P2 C25 -91.76(15) . . . . ?
P1 Ir1 P2 C25 60.89(15) . . . . ?
Sn1 Ir1 P2 C25 -13.73(15) . . . . ?
C2 Sn1 C20 C21 60.2(4) . . . . ?
C38 Sn1 C20 C21 -71.6(4) . . . . ?
Ir1 Sn1 C20 C21 173.8(4) . . . . ?
C2 Sn1 C20 C25 -113.1(3) . . . . ?
C38 Sn1 C20 C25 115.1(3) . . . . ?
Ir1 Sn1 C20 C25 0.5(3) . . . . ?
C25 C20 C21 C22 -0.5(7) . . . . ?
Sn1 C20 C21 C22 -173.5(4) . . . . ?
C20 C21 C22 C23 1.3(8) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C22 C23 C24 C25 0.1(8) . . . . ?
C23 C24 C25 C20 0.7(7) . . . . ?
C23 C24 C25 P2 -174.4(4) . . . . ?
C21 C20 C25 C24 -0.4(6) . . . . ?
Sn1 C20 C25 C24 173.5(3) . . . . ?
C21 C20 C25 P2 174.7(3) . . . . ?
Sn1 C20 C25 P2 -11.3(4) . . . . ?
C26 P2 C25 C24 -35.6(4) . . . . ?
C32 P2 C25 C24 68.1(4) . . . . ?
Ir1 P2 C25 C24 -165.4(3) . . . . ?
C26 P2 C25 C20 149.3(3) . . . . ?
C32 P2 C25 C20 -107.0(3) . . . . ?
Ir1 P2 C25 C20 19.4(4) . . . . ?
C32 P2 C26 C27 164.0(4) . . . . ?
C25 P2 C26 C27 -92.6(4) . . . . ?
Ir1 P2 C26 C27 37.9(4) . . . . ?
C32 P2 C26 C31 -17.0(4) . . . . ?
C25 P2 C26 C31 86.4(4) . . . . ?
Ir1 P2 C26 C31 -143.1(3) . . . . ?
C31 C26 C27 C28 -1.8(7) . . . . ?
P2 C26 C27 C28 177.3(4) . . . . ?
C26 C27 C28 C29 2.0(9) . . . . ?
C27 C28 C29 C30 -1.3(9) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C29 C30 C31 C26 -0.2(7) . . . . ?
C27 C26 C31 C30 0.9(6) . . . . ?
P2 C26 C31 C30 -178.1(3) . . . . ?
C26 P2 C32 C33 117.2(4) . . . . ?
C25 P2 C32 C33 12.6(4) . . . . ?
Ir1 P2 C32 C33 -115.6(4) . . . . ?
C26 P2 C32 C37 -64.2(4) . . . . ?
C25 P2 C32 C37 -168.9(3) . . . . ?
Ir1 P2 C32 C37 62.9(4) . . . . ?
C37 C32 C33 C34 2.4(7) . . . . ?
P2 C32 C33 C34 -179.1(4) . . . . ?
C32 C33 C34 C35 0.2(8) . . . . ?
C33 C34 C35 C36 -1.7(9) . . . . ?
C34 C35 C36 C37 0.6(9) . . . . ?
C35 C36 C37 C32 2.0(8) . . . . ?
C33 C32 C37 C36 -3.5(7) . . . . ?
P2 C32 C37 C36 178.0(4) . . . . ?
C1 Ir1 P3 C44 55.4(2) . . . . ?
P2 Ir1 P3 C44 -46.05(15) . . . . ?
P1 Ir1 P3 C44 159.19(14) . . . . ?
Sn1 Ir1 P3 C44 -123.27(14) . . . . ?
C1 Ir1 P3 C50 -62.0(2) . . . . ?
P2 Ir1 P3 C50 -163.52(13) . . . . ?
P1 Ir1 P3 C50 41.72(14) . . . . ?
Sn1 Ir1 P3 C50 119.27(13) . . . . ?
C1 Ir1 P3 C43 173.8(2) . . . . ?
P2 Ir1 P3 C43 72.37(14) . . . . ?
P1 Ir1 P3 C43 -82.39(14) . . . . ?
Sn1 Ir1 P3 C43 -4.85(14) . . . . ?
C2 Sn1 C38 C43 115.0(3) . . . . ?
C20 Sn1 C38 C43 -113.5(3) . . . . ?
Ir1 Sn1 C38 C43 1.5(3) . . . . ?
C2 Sn1 C38 C39 -68.7(4) . . . . ?
C20 Sn1 C38 C39 62.8(4) . . . . ?
Ir1 Sn1 C38 C39 177.8(3) . . . . ?
C43 C38 C39 C40 -0.1(6) . . . . ?
Sn1 C38 C39 C40 -176.3(3) . . . . ?
C38 C39 C40 C41 2.0(7) . . . . ?
C39 C40 C41 C42 -1.7(7) . . . . ?
C40 C41 C42 C43 -0.6(7) . . . . ?
C39 C38 C43 C42 -2.1(6) . . . . ?
Sn1 C38 C43 C42 174.6(3) . . . . ?
C39 C38 C43 P3 177.8(3) . . . . ?
Sn1 C38 C43 P3 -5.5(4) . . . . ?
C41 C42 C43 C38 2.5(6) . . . . ?
C41 C42 C43 P3 -177.4(3) . . . . ?
C44 P3 C43 C38 133.9(3) . . . . ?
C50 P3 C43 C38 -122.3(3) . . . . ?
Ir1 P3 C43 C38 7.8(4) . . . . ?
C44 P3 C43 C42 -46.1(4) . . . . ?
C50 P3 C43 C42 57.7(4) . . . . ?
Ir1 P3 C43 C42 -172.3(3) . . . . ?
C50 P3 C44 C49 39.7(4) . . . . ?
C43 P3 C44 C49 146.0(4) . . . . ?
Ir1 P3 C44 C49 -86.2(4) . . . . ?
C50 P3 C44 C45 -143.4(3) . . . . ?
C43 P3 C44 C45 -37.1(4) . . . . ?
Ir1 P3 C44 C45 90.7(3) . . . . ?
C49 C44 C45 C46 -2.7(7) . . . . ?
P3 C44 C45 C46 -179.7(4) . . . . ?
C44 C45 C46 C47 1.2(7) . . . . ?
C45 C46 C47 C48 1.2(8) . . . . ?
C46 C47 C48 C49 -2.1(10) . . . . ?
C45 C44 C49 C48 1.8(8) . . . . ?
P3 C44 C49 C48 178.8(5) . . . . ?
C47 C48 C49 C44 0.6(10) . . . . ?
C44 P3 C50 C51 96.1(4) . . . . ?
C43 P3 C50 C51 -7.5(4) . . . . ?
Ir1 P3 C50 C51 -138.6(3) . . . . ?
C44 P3 C50 C55 -84.5(3) . . . . ?
C43 P3 C50 C55 171.9(3) . . . . ?
Ir1 P3 C50 C55 40.8(3) . . . . ?
C55 C50 C51 C52 2.0(6) . . . . ?
P3 C50 C51 C52 -178.5(4) . . . . ?
C50 C51 C52 C53 -0.2(7) . . . . ?
C51 C52 C53 C54 -0.7(8) . . . . ?
C52 C53 C54 C55 -0.2(8) . . . . ?
C53 C54 C55 C50 2.1(7) . . . . ?
C51 C50 C55 C54 -3.0(6) . . . . ?
P3 C50 C55 C54 177.5(4) . . . . ?
#===END of 3-Ir
data_4
_database_code_depnum_ccdc_archive 'CCDC 870282'
#TrackingRef 'CifData.cif'
#TrackingRef 'CifData.cif'
# CHEMICAL DATA
_chemical_formula_moiety 'C55 H43 O P3 Rh Si, B F4, C H2 Cl2'
_chemical_formula_sum 'C56 H45 B Cl2 F4 O P3 Rh Si'
_chemical_formula_weight 1115.54
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Rh Rh -1.1178 0.9187 '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'
# CRYSTAL DATA
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M P21/n
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 14.230(3)
_cell_length_b 18.674(3)
_cell_length_c 18.420(3)
_cell_angle_alpha 90.00
_cell_angle_beta 93.974(2)
_cell_angle_gamma 90.00
_cell_volume 4882.9(15)
_cell_formula_units_Z 4
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 14852
_cell_measurement_theta_min 4.1250
_cell_measurement_theta_max 27.4835
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description Platelet
_exptl_crystal_colour Colorless
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.10
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.517
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2272
_exptl_absorpt_coefficient_mu 0.639
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.8565
_exptl_absorpt_correction_T_max 0.9388
_exptl_absorpt_process_details '(Jacobson, 1998)'
_exptl_special_details ?
# EXPERIMENTAL DATA
_diffrn_radiation_wavelength 0.71070
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'Rotating Anode'
_diffrn_radiation_monochromator 'Graphite Monochromator'
_diffrn_radiation_detector CCD
_diffrn_measurement_method '\w or \f'
_diffrn_measurement_device 'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature 200(2)
_diffrn_source_power 15.0000
_diffrn_source_voltage 60.0000
_diffrn_source_current 250.0000
_diffrn_reflns_number 38301
_diffrn_reflns_av_R_equivalents 0.0449
_diffrn_reflns_av_sigmaI/netI 0.0377
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min 4.13
_diffrn_reflns_theta_max 27.48
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measurement_details
;
scan:
Number of images: 600
Slice: -80.0000 - 100.000
Image width: 0.3000
Exp time: 5.0000
Rotation axis: Phi
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 45.1816
2theta: 19.8037
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 0.0000
XTD: 45.1816
2theta: 19.8037
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 90.0000
XTD: 45.1816
2theta: 19.8037
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 180.0000
XTD: 45.1816
2theta: 19.8037
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 270.0000
XTD: 45.1816
2theta: 19.8037
;
# REFINEMENT DATA
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total 10903
_reflns_number_gt 10114
_reflns_threshold_expression >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+11.9946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_number_reflns 10903
_refine_ls_number_parameters 626
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0590
_refine_ls_R_factor_gt 0.0498
_refine_ls_wR_factor_ref 0.1363
_refine_ls_wR_factor_gt 0.1153
_refine_ls_goodness_of_fit_ref 1.189
_refine_ls_restrained_S_all 1.189
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.915
_refine_diff_density_min -0.822
_refine_diff_density_rms 0.121
_computing_data_collection 'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement CrystalClear
_computing_data_reduction ?
_computing_structure_solution 'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material SHELXL97
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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
Rh1 Rh 0.997648(17) 0.263343(12) 0.789784(14) 0.01336(8) Uani 1 1 d . . .
H1RH H 0.961(4) 0.227(3) 0.862(3) 0.039(14) Uiso 1 1 d . . .
C1 C 1.1284(3) 0.23032(19) 0.8183(2) 0.0246(8) Uani 1 1 d . . .
O1 O 1.1971(2) 0.20670(18) 0.8399(2) 0.0501(9) Uani 1 1 d . . .
Si1 Si 0.83961(6) 0.29413(5) 0.76717(5) 0.01479(18) Uani 1 1 d . . .
P1 P 0.94135(6) 0.15244(4) 0.74764(5) 0.01549(17) Uani 1 1 d . . .
C2 C 0.7677(2) 0.21068(18) 0.77454(17) 0.0169(6) Uani 1 1 d . . .
C3 C 0.6719(2) 0.2067(2) 0.7869(2) 0.0231(7) Uani 1 1 d . . .
H3 H 0.6386 0.2492 0.7971 0.028 Uiso 1 1 calc R . .
C4 C 0.6247(3) 0.1412(2) 0.7846(2) 0.0288(8) Uani 1 1 d . . .
H4 H 0.5596 0.1393 0.7929 0.035 Uiso 1 1 calc R . .
C5 C 0.6731(3) 0.0788(2) 0.7702(2) 0.0289(8) Uani 1 1 d . . .
H5 H 0.6408 0.0343 0.7684 0.035 Uiso 1 1 calc R . .
C6 C 0.7678(3) 0.0810(2) 0.7584(2) 0.0246(7) Uani 1 1 d . . .
H6 H 0.8005 0.0381 0.7485 0.030 Uiso 1 1 calc R . .
C7 C 0.8152(2) 0.14643(18) 0.76108(19) 0.0187(7) Uani 1 1 d . . .
C8 C 0.9912(2) 0.07543(17) 0.7994(2) 0.0201(7) Uani 1 1 d . . .
C9 C 1.0242(3) 0.08399(19) 0.8712(2) 0.0246(7) Uani 1 1 d . . .
H9 H 1.0281 0.1306 0.8918 0.030 Uiso 1 1 calc R . .
C10 C 1.0518(3) 0.0250(2) 0.9135(2) 0.0308(9) Uani 1 1 d . . .
H10 H 1.0750 0.0316 0.9626 0.037 Uiso 1 1 calc R . .
C11 C 1.0458(3) -0.0431(2) 0.8845(3) 0.0384(10) Uani 1 1 d . . .
H11 H 1.0637 -0.0834 0.9138 0.046 Uiso 1 1 calc R . .
C12 C 1.0132(3) -0.0522(2) 0.8120(3) 0.0344(9) Uani 1 1 d . . .
H12 H 1.0095 -0.0990 0.7916 0.041 Uiso 1 1 calc R . .
C13 C 0.9862(3) 0.00635(19) 0.7697(2) 0.0273(8) Uani 1 1 d . . .
H13 H 0.9642 -0.0003 0.7203 0.033 Uiso 1 1 calc R . .
C14 C 0.9474(2) 0.12834(18) 0.65242(19) 0.0190(7) Uani 1 1 d . . .
C15 C 0.8746(3) 0.14727(19) 0.6023(2) 0.0245(7) Uani 1 1 d . . .
H15 H 0.8201 0.1700 0.6184 0.029 Uiso 1 1 calc R . .
C16 C 0.8805(3) 0.1334(2) 0.5286(2) 0.0295(8) Uani 1 1 d . . .
H16 H 0.8306 0.1472 0.4945 0.035 Uiso 1 1 calc R . .
C17 C 0.9595(3) 0.0994(2) 0.5051(2) 0.0321(9) Uani 1 1 d . . .
H17 H 0.9632 0.0888 0.4549 0.039 Uiso 1 1 calc R . .
C18 C 1.0329(3) 0.0808(2) 0.5547(2) 0.0321(9) Uani 1 1 d . . .
H18 H 1.0872 0.0577 0.5385 0.039 Uiso 1 1 calc R . .
C19 C 1.0276(3) 0.09557(19) 0.6278(2) 0.0242(7) Uani 1 1 d . . .
H19 H 1.0787 0.0834 0.6615 0.029 Uiso 1 1 calc R . .
P2 P 1.01662(6) 0.32359(4) 0.67622(5) 0.01651(17) Uani 1 1 d . . .
C20 C 0.8222(2) 0.32698(18) 0.6713(2) 0.0205(7) Uani 1 1 d . . .
C21 C 0.7310(3) 0.3387(2) 0.6370(2) 0.0321(9) Uani 1 1 d . . .
H21 H 0.6771 0.3298 0.6632 0.038 Uiso 1 1 calc R . .
C22 C 0.7199(3) 0.3627(3) 0.5668(3) 0.0453(12) Uani 1 1 d . . .
H22 H 0.6583 0.3688 0.5443 0.054 Uiso 1 1 calc R . .
C23 C 0.7970(3) 0.3780(3) 0.5285(3) 0.0435(11) Uani 1 1 d . . .
H23 H 0.7884 0.3955 0.4801 0.052 Uiso 1 1 calc R . .
C24 C 0.8876(3) 0.3681(2) 0.5603(2) 0.0308(9) Uani 1 1 d . . .
H24 H 0.9407 0.3796 0.5341 0.037 Uiso 1 1 calc R . .
C25 C 0.9003(2) 0.34085(19) 0.6314(2) 0.0207(7) Uani 1 1 d . . .
C26 C 1.0865(3) 0.27399(18) 0.6121(2) 0.0232(7) Uani 1 1 d . . .
C27 C 1.0577(3) 0.2613(2) 0.5395(2) 0.0290(8) Uani 1 1 d . . .
H27 H 0.9962 0.2748 0.5212 0.035 Uiso 1 1 calc R . .
C28 C 1.1192(4) 0.2288(2) 0.4936(3) 0.0418(12) Uani 1 1 d . . .
H28 H 1.0994 0.2207 0.4440 0.050 Uiso 1 1 calc R . .
C29 C 1.2080(4) 0.2084(2) 0.5196(3) 0.0440(12) Uani 1 1 d . . .
H29 H 1.2496 0.1870 0.4878 0.053 Uiso 1 1 calc R . .
C30 C 1.2371(3) 0.2190(2) 0.5928(3) 0.0367(10) Uani 1 1 d . . .
H30 H 1.2983 0.2043 0.6107 0.044 Uiso 1 1 calc R . .
C31 C 1.1770(3) 0.25105(19) 0.6398(2) 0.0281(8) Uani 1 1 d . . .
H31 H 1.1965 0.2575 0.6898 0.034 Uiso 1 1 calc R . .
C32 C 1.0749(2) 0.41158(18) 0.6755(2) 0.0200(7) Uani 1 1 d . . .
C33 C 1.0261(3) 0.4733(2) 0.6532(2) 0.0289(8) Uani 1 1 d . . .
H33 H 0.9602 0.4711 0.6409 0.035 Uiso 1 1 calc R . .
C34 C 1.0736(4) 0.5383(2) 0.6490(3) 0.0377(10) Uani 1 1 d . . .
H34 H 1.0401 0.5801 0.6331 0.045 Uiso 1 1 calc R . .
C35 C 1.1689(4) 0.5423(2) 0.6677(2) 0.0406(11) Uani 1 1 d . . .
H35 H 1.2012 0.5865 0.6642 0.049 Uiso 1 1 calc R . .
C36 C 1.2171(3) 0.4818(2) 0.6916(2) 0.0367(10) Uani 1 1 d . . .
H36 H 1.2827 0.4848 0.7051 0.044 Uiso 1 1 calc R . .
C37 C 1.1712(3) 0.4166(2) 0.6960(2) 0.0268(8) Uani 1 1 d . . .
H37 H 1.2051 0.3754 0.7131 0.032 Uiso 1 1 calc R . .
P3 P 0.99714(6) 0.35516(4) 0.87498(5) 0.01541(17) Uani 1 1 d . . .
C38 C 0.8072(2) 0.36660(17) 0.83204(18) 0.0168(6) Uani 1 1 d . . .
C39 C 0.7155(2) 0.39390(19) 0.8366(2) 0.0224(7) Uani 1 1 d . . .
H39 H 0.6655 0.3768 0.8044 0.027 Uiso 1 1 calc R . .
C40 C 0.6978(3) 0.44564(19) 0.8880(2) 0.0241(7) Uani 1 1 d . . .
H40 H 0.6357 0.4638 0.8906 0.029 Uiso 1 1 calc R . .
C41 C 0.7699(3) 0.47099(19) 0.9355(2) 0.0248(7) Uani 1 1 d . . .
H41 H 0.7571 0.5065 0.9705 0.030 Uiso 1 1 calc R . .
C42 C 0.8610(3) 0.44471(19) 0.9324(2) 0.0232(7) Uani 1 1 d . . .
H42 H 0.9103 0.4613 0.9656 0.028 Uiso 1 1 calc R . .
C43 C 0.8794(2) 0.39346(17) 0.87959(19) 0.0181(6) Uani 1 1 d . . .
C44 C 1.0783(2) 0.42971(17) 0.86817(19) 0.0179(6) Uani 1 1 d . . .
C45 C 1.0487(3) 0.49997(19) 0.8564(2) 0.0258(8) Uani 1 1 d . . .
H45 H 0.9834 0.5109 0.8499 0.031 Uiso 1 1 calc R . .
C46 C 1.1160(3) 0.5545(2) 0.8541(3) 0.0328(9) Uani 1 1 d . . .
H46 H 1.0961 0.6026 0.8466 0.039 Uiso 1 1 calc R . .
C47 C 1.2107(3) 0.5389(2) 0.8625(2) 0.0315(9) Uani 1 1 d . . .
H47 H 1.2558 0.5763 0.8619 0.038 Uiso 1 1 calc R . .
C48 C 1.2399(3) 0.4691(2) 0.8717(2) 0.0279(8) Uani 1 1 d . . .
H48 H 1.3053 0.4584 0.8767 0.033 Uiso 1 1 calc R . .
C49 C 1.1746(3) 0.41427(19) 0.8738(2) 0.0222(7) Uani 1 1 d . . .
H49 H 1.1952 0.3661 0.8791 0.027 Uiso 1 1 calc R . .
C50 C 1.0209(2) 0.32415(18) 0.96951(19) 0.0188(7) Uani 1 1 d . . .
C51 C 1.0850(3) 0.3571(2) 1.0187(2) 0.0261(8) Uani 1 1 d . . .
H51 H 1.1235 0.3947 1.0028 0.031 Uiso 1 1 calc R . .
C52 C 1.0935(3) 0.3355(2) 1.0910(2) 0.0335(9) Uani 1 1 d . . .
H52 H 1.1383 0.3580 1.1241 0.040 Uiso 1 1 calc R . .
C53 C 1.0373(3) 0.2817(2) 1.1150(2) 0.0322(9) Uani 1 1 d . . .
H53 H 1.0426 0.2677 1.1647 0.039 Uiso 1 1 calc R . .
C54 C 0.9727(3) 0.2480(2) 1.0664(2) 0.0301(8) Uani 1 1 d . . .
H54 H 0.9340 0.2106 1.0825 0.036 Uiso 1 1 calc R . .
C55 C 0.9653(3) 0.2693(2) 0.9945(2) 0.0281(8) Uani 1 1 d . . .
H55 H 0.9212 0.2460 0.9613 0.034 Uiso 1 1 calc R . .
B1 B 0.4158(4) 0.2862(3) 0.8128(4) 0.0468(13) Uani 1 1 d . . .
F1 F 0.3458(3) 0.3229(2) 0.8361(4) 0.123(2) Uani 1 1 d . . .
F2 F 0.4305(4) 0.2272(3) 0.8551(5) 0.140(3) Uani 1 1 d . . .
F3 F 0.3960(8) 0.2677(6) 0.7462(4) 0.225(5) Uani 1 1 d . . .
F4 F 0.4972(2) 0.3247(3) 0.8159(3) 0.1045(18) Uani 1 1 d . . .
C56 C 0.7263(4) 0.0940(3) 1.0128(3) 0.0515(13) Uani 1 1 d . . .
H56 H 0.7486 0.0620 1.0533 0.062 Uiso 1 1 calc R . .
H56A H 0.7166 0.1422 1.0334 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.61948(10) 0.06225(8) 0.97490(8) 0.0575(4) Uani 1 1 d . . .
Cl2 Cl 0.81373(10) 0.09933(9) 0.95026(7) 0.0586(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.01155(13) 0.01217(12) 0.01633(14) -0.00093(9) 0.00074(9) 0.00016(8)
C1 0.0202(17) 0.0202(16) 0.034(2) 0.0005(14) 0.0030(15) -0.0017(13)
O1 0.0221(15) 0.0427(18) 0.084(3) 0.0137(18) -0.0079(16) 0.0080(13)
Si1 0.0126(4) 0.0155(4) 0.0162(4) -0.0010(3) 0.0009(3) -0.0003(3)
P1 0.0155(4) 0.0139(4) 0.0171(4) -0.0016(3) 0.0015(3) -0.0008(3)
C2 0.0154(15) 0.0240(16) 0.0111(14) 0.0021(12) -0.0016(12) -0.0016(12)
C3 0.0167(16) 0.0309(18) 0.0218(17) -0.0004(14) 0.0027(13) -0.0020(14)
C4 0.0175(17) 0.040(2) 0.029(2) 0.0023(16) 0.0019(15) -0.0104(15)
C5 0.0266(19) 0.0305(19) 0.029(2) 0.0022(15) 0.0013(16) -0.0141(15)
C6 0.0249(18) 0.0228(17) 0.0262(19) -0.0023(14) 0.0030(15) -0.0062(14)
C7 0.0201(16) 0.0192(15) 0.0175(16) -0.0002(12) 0.0060(13) -0.0036(12)
C8 0.0196(16) 0.0143(15) 0.0265(18) 0.0007(13) 0.0030(14) -0.0006(12)
C9 0.0281(19) 0.0192(16) 0.0265(19) 0.0034(14) 0.0007(15) -0.0013(14)
C10 0.037(2) 0.0283(19) 0.026(2) 0.0052(15) -0.0072(17) -0.0038(16)
C11 0.042(2) 0.0201(18) 0.052(3) 0.0117(18) -0.005(2) -0.0020(16)
C12 0.038(2) 0.0166(17) 0.048(3) 0.0001(16) -0.0038(19) -0.0009(15)
C13 0.031(2) 0.0186(17) 0.031(2) -0.0018(15) -0.0049(16) -0.0035(14)
C14 0.0213(16) 0.0179(15) 0.0180(16) -0.0044(12) 0.0025(13) -0.0056(12)
C15 0.0233(18) 0.0245(17) 0.0263(19) -0.0016(14) 0.0065(15) -0.0025(14)
C16 0.035(2) 0.035(2) 0.0175(18) -0.0043(15) -0.0044(16) -0.0103(16)
C17 0.044(2) 0.035(2) 0.0184(18) -0.0097(15) 0.0057(17) -0.0094(18)
C18 0.038(2) 0.0260(19) 0.034(2) -0.0110(16) 0.0156(18) -0.0014(16)
C19 0.0247(18) 0.0227(17) 0.0254(19) -0.0042(14) 0.0041(15) -0.0002(14)
P2 0.0144(4) 0.0163(4) 0.0192(4) 0.0011(3) 0.0038(3) 0.0002(3)
C20 0.0196(16) 0.0195(16) 0.0226(17) 0.0023(13) 0.0016(14) -0.0015(13)
C21 0.0187(18) 0.043(2) 0.035(2) 0.0141(18) 0.0004(16) -0.0010(16)
C22 0.027(2) 0.067(3) 0.040(3) 0.020(2) -0.0046(19) -0.004(2)
C23 0.036(2) 0.064(3) 0.029(2) 0.022(2) -0.0048(19) -0.003(2)
C24 0.028(2) 0.041(2) 0.0226(19) 0.0111(16) -0.0022(16) -0.0029(16)
C25 0.0177(16) 0.0241(16) 0.0198(17) 0.0016(13) -0.0023(13) -0.0005(13)
C26 0.0259(18) 0.0155(15) 0.0297(19) 0.0014(13) 0.0128(15) -0.0009(13)
C27 0.036(2) 0.0250(18) 0.027(2) -0.0024(15) 0.0099(17) -0.0061(15)
C28 0.060(3) 0.034(2) 0.034(2) -0.0105(18) 0.025(2) -0.011(2)
C29 0.053(3) 0.028(2) 0.056(3) -0.009(2) 0.036(3) -0.0022(19)
C30 0.032(2) 0.0225(18) 0.058(3) 0.0015(18) 0.020(2) 0.0059(16)
C31 0.029(2) 0.0203(17) 0.037(2) 0.0020(15) 0.0102(17) 0.0046(14)
C32 0.0219(17) 0.0177(15) 0.0214(17) -0.0001(13) 0.0084(14) -0.0029(13)
C33 0.032(2) 0.0219(17) 0.033(2) 0.0011(15) 0.0098(17) 0.0021(15)
C34 0.059(3) 0.0184(17) 0.037(2) 0.0006(16) 0.013(2) 0.0001(18)
C35 0.060(3) 0.031(2) 0.033(2) -0.0069(17) 0.016(2) -0.022(2)
C36 0.034(2) 0.041(2) 0.036(2) -0.0113(18) 0.0101(19) -0.0169(18)
C37 0.0245(19) 0.0270(18) 0.029(2) -0.0044(15) 0.0037(15) -0.0025(14)
P3 0.0132(4) 0.0142(4) 0.0185(4) -0.0024(3) -0.0010(3) 0.0003(3)
C38 0.0149(15) 0.0175(15) 0.0178(16) 0.0011(12) -0.0002(12) 0.0014(12)
C39 0.0174(16) 0.0269(17) 0.0225(18) 0.0001(14) 0.0001(13) 0.0046(13)
C40 0.0197(17) 0.0247(17) 0.0285(19) 0.0006(14) 0.0061(14) 0.0089(13)
C41 0.0274(19) 0.0226(17) 0.0252(19) -0.0055(14) 0.0073(15) 0.0049(14)
C42 0.0222(17) 0.0212(16) 0.0260(19) -0.0039(14) 0.0009(14) 0.0027(13)
C43 0.0160(15) 0.0151(14) 0.0235(17) 0.0007(12) 0.0042(13) 0.0003(12)
C44 0.0186(16) 0.0163(15) 0.0187(16) -0.0027(12) -0.0008(13) -0.0014(12)
C45 0.0211(17) 0.0193(16) 0.037(2) -0.0009(14) 0.0025(16) 0.0019(13)
C46 0.031(2) 0.0163(16) 0.052(3) -0.0008(16) 0.0062(19) -0.0009(14)
C47 0.032(2) 0.0229(18) 0.040(2) -0.0067(16) 0.0089(18) -0.0104(15)
C48 0.0191(17) 0.0291(19) 0.036(2) -0.0053(16) 0.0046(15) -0.0041(14)
C49 0.0200(17) 0.0206(16) 0.0259(19) -0.0025(13) 0.0002(14) 0.0004(13)
C50 0.0166(15) 0.0195(15) 0.0204(17) -0.0033(13) 0.0003(13) 0.0044(12)
C51 0.0236(18) 0.0319(19) 0.0225(18) -0.0035(15) -0.0013(15) -0.0027(15)
C52 0.026(2) 0.050(2) 0.023(2) -0.0027(17) -0.0064(16) 0.0028(18)
C53 0.034(2) 0.040(2) 0.0213(19) 0.0020(16) -0.0034(16) 0.0114(17)
C54 0.038(2) 0.0245(18) 0.028(2) 0.0037(15) 0.0050(17) 0.0034(16)
C55 0.034(2) 0.0215(17) 0.029(2) -0.0016(14) 0.0034(16) -0.0026(15)
B1 0.034(3) 0.055(3) 0.052(3) 0.002(3) 0.005(2) 0.013(2)
F1 0.060(3) 0.072(3) 0.245(7) -0.020(3) 0.067(3) 0.016(2)
F2 0.093(4) 0.077(3) 0.251(8) 0.073(4) 0.027(4) 0.011(3)
F3 0.249(10) 0.346(13) 0.082(5) -0.096(6) 0.027(5) -0.080(9)
F4 0.0356(19) 0.121(4) 0.155(5) 0.075(3) -0.002(2) -0.010(2)
C56 0.055(3) 0.057(3) 0.044(3) -0.017(2) 0.016(2) -0.006(2)
Cl1 0.0552(8) 0.0592(8) 0.0603(8) -0.0226(7) 0.0197(7) -0.0190(6)
Cl2 0.0477(7) 0.0945(11) 0.0345(6) 0.0047(6) 0.0086(5) -0.0111(7)
# MOLECULAR GEOMETRY
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rh1 C1 1.995(4) . ?
Rh1 P3 2.3247(9) . ?
Rh1 Si1 2.3306(10) . ?
Rh1 P1 2.3339(9) . ?
Rh1 P2 2.4069(10) . ?
Rh1 H1RH 1.62(5) . ?
C1 O1 1.120(5) . ?
Si1 C20 1.870(4) . ?
Si1 C2 1.874(3) . ?
Si1 C38 1.884(3) . ?
P1 C14 1.819(4) . ?
P1 C7 1.832(4) . ?
P1 C8 1.840(4) . ?
C2 C3 1.400(5) . ?
C2 C7 1.408(5) . ?
C3 C4 1.395(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.382(5) . ?
C8 C13 1.401(5) . ?
C9 C10 1.391(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.385(5) . ?
C14 C19 1.398(5) . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
P2 C25 1.827(4) . ?
P2 C32 1.841(3) . ?
P2 C26 1.844(4) . ?
C20 C25 1.398(5) . ?
C20 C21 1.420(5) . ?
C21 C22 1.366(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(5) . ?
C24 H24 0.9500 . ?
C26 C27 1.391(6) . ?
C26 C31 1.419(6) . ?
C27 C28 1.397(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.392(5) . ?
C32 C37 1.399(5) . ?
C33 C34 1.395(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
P3 C44 1.819(3) . ?
P3 C43 1.829(3) . ?
P3 C50 1.844(4) . ?
C38 C43 1.396(5) . ?
C38 C39 1.410(5) . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(5) . ?
C42 H42 0.9500 . ?
C44 C45 1.391(5) . ?
C44 C49 1.396(5) . ?
C45 C46 1.400(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.384(5) . ?
C50 C55 1.392(5) . ?
C51 C52 1.389(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
B1 F3 1.288(9) . ?
B1 F1 1.306(7) . ?
B1 F2 1.358(8) . ?
B1 F4 1.361(7) . ?
C56 Cl1 1.732(6) . ?
C56 Cl2 1.756(5) . ?
C56 H56 0.9900 . ?
C56 H56A 0.9900 . ?
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
C1 Rh1 P3 95.55(11) . . ?
C1 Rh1 Si1 173.61(11) . . ?
P3 Rh1 Si1 83.72(3) . . ?
C1 Rh1 P1 96.06(11) . . ?
P3 Rh1 P1 149.54(3) . . ?
Si1 Rh1 P1 81.65(3) . . ?
C1 Rh1 P2 102.38(11) . . ?
P3 Rh1 P2 104.34(3) . . ?
Si1 Rh1 P2 83.93(3) . . ?
P1 Rh1 P2 100.50(3) . . ?
C1 Rh1 H1RH 90.2(18) . . ?
P3 Rh1 H1RH 74.5(18) . . ?
Si1 Rh1 H1RH 83.5(18) . . ?
P1 Rh1 H1RH 77.4(18) . . ?
P2 Rh1 H1RH 167.5(18) . . ?
O1 C1 Rh1 171.9(4) . . ?
C20 Si1 C2 107.70(15) . . ?
C20 Si1 C38 109.97(15) . . ?
C2 Si1 C38 113.13(15) . . ?
C20 Si1 Rh1 108.22(11) . . ?
C2 Si1 Rh1 107.85(11) . . ?
C38 Si1 Rh1 109.83(11) . . ?
C14 P1 C7 103.15(16) . . ?
C14 P1 C8 105.28(16) . . ?
C7 P1 C8 103.21(16) . . ?
C14 P1 Rh1 120.15(11) . . ?
C7 P1 Rh1 109.05(11) . . ?
C8 P1 Rh1 114.21(12) . . ?
C3 C2 C7 117.9(3) . . ?
C3 C2 Si1 126.8(3) . . ?
C7 C2 Si1 115.1(2) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 P1 121.7(3) . . ?
C2 C7 P1 117.3(2) . . ?
C9 C8 C13 119.0(3) . . ?
C9 C8 P1 119.9(3) . . ?
C13 C8 P1 120.7(3) . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C15 C14 C19 119.0(3) . . ?
C15 C14 P1 119.8(3) . . ?
C19 C14 P1 121.0(3) . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C25 P2 C32 103.53(17) . . ?
C25 P2 C26 108.10(18) . . ?
C32 P2 C26 100.40(15) . . ?
C25 P2 Rh1 108.85(12) . . ?
C32 P2 Rh1 120.08(12) . . ?
C26 P2 Rh1 114.80(12) . . ?
C25 C20 C21 118.2(3) . . ?
C25 C20 Si1 120.0(3) . . ?
C21 C20 Si1 121.8(3) . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 120.1(3) . . ?
C20 C25 P2 117.2(3) . . ?
C24 C25 P2 122.7(3) . . ?
C27 C26 C31 119.5(4) . . ?
C27 C26 P2 124.4(3) . . ?
C31 C26 P2 116.0(3) . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C26 119.2(4) . . ?
C30 C31 H31 120.4 . . ?
C26 C31 H31 120.4 . . ?
C33 C32 C37 118.9(3) . . ?
C33 C32 P2 121.6(3) . . ?
C37 C32 P2 119.5(3) . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C32 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C44 P3 C43 106.99(15) . . ?
C44 P3 C50 103.29(16) . . ?
C43 P3 C50 100.80(16) . . ?
C44 P3 Rh1 119.10(11) . . ?
C43 P3 Rh1 111.43(12) . . ?
C50 P3 Rh1 113.38(11) . . ?
C43 C38 C39 118.5(3) . . ?
C43 C38 Si1 117.0(2) . . ?
C39 C38 Si1 124.5(3) . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C43 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C38 C43 C42 121.1(3) . . ?
C38 C43 P3 117.8(2) . . ?
C42 C43 P3 121.0(3) . . ?
C45 C44 C49 119.5(3) . . ?
C45 C44 P3 123.1(3) . . ?
C49 C44 P3 117.5(3) . . ?
C44 C45 C46 119.3(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.3(4) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C44 120.2(3) . . ?
C48 C49 H49 119.9 . . ?
C44 C49 H49 119.9 . . ?
C51 C50 C55 118.3(4) . . ?
C51 C50 P3 123.2(3) . . ?
C55 C50 P3 118.2(3) . . ?
C50 C51 C52 120.6(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 119.8(4) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C50 121.4(4) . . ?
C54 C55 H55 119.3 . . ?
C50 C55 H55 119.3 . . ?
F3 B1 F1 109.4(8) . . ?
F3 B1 F2 110.1(8) . . ?
F1 B1 F2 109.2(6) . . ?
F3 B1 F4 108.1(7) . . ?
F1 B1 F4 112.1(6) . . ?
F2 B1 F4 107.9(5) . . ?
Cl1 C56 Cl2 113.4(3) . . ?
Cl1 C56 H56 108.9 . . ?
Cl2 C56 H56 108.9 . . ?
Cl1 C56 H56A 108.9 . . ?
Cl2 C56 H56A 108.9 . . ?
H56 C56 H56A 107.7 . . ?
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
P3 Rh1 C1 O1 89(3) . . . . ?
Si1 Rh1 C1 O1 6(4) . . . . ?
P1 Rh1 C1 O1 -63(3) . . . . ?
P2 Rh1 C1 O1 -165(3) . . . . ?
C1 Rh1 Si1 C20 -159.5(10) . . . . ?
P3 Rh1 Si1 C20 116.65(12) . . . . ?
P1 Rh1 Si1 C20 -90.14(12) . . . . ?
P2 Rh1 Si1 C20 11.44(12) . . . . ?
C1 Rh1 Si1 C2 -43.3(10) . . . . ?
P3 Rh1 Si1 C2 -127.10(11) . . . . ?
P1 Rh1 Si1 C2 26.10(11) . . . . ?
P2 Rh1 Si1 C2 127.69(11) . . . . ?
C1 Rh1 Si1 C38 80.4(10) . . . . ?
P3 Rh1 Si1 C38 -3.40(11) . . . . ?
P1 Rh1 Si1 C38 149.80(12) . . . . ?
P2 Rh1 Si1 C38 -108.61(11) . . . . ?
C1 Rh1 P1 C14 -91.24(18) . . . . ?
P3 Rh1 P1 C14 156.89(14) . . . . ?
Si1 Rh1 P1 C14 94.78(14) . . . . ?
P2 Rh1 P1 C14 12.59(14) . . . . ?
C1 Rh1 P1 C7 150.15(17) . . . . ?
P3 Rh1 P1 C7 38.28(14) . . . . ?
Si1 Rh1 P1 C7 -23.84(12) . . . . ?
P2 Rh1 P1 C7 -106.02(12) . . . . ?
C1 Rh1 P1 C8 35.30(17) . . . . ?
P3 Rh1 P1 C8 -76.57(14) . . . . ?
Si1 Rh1 P1 C8 -138.69(13) . . . . ?
P2 Rh1 P1 C8 139.13(13) . . . . ?
C20 Si1 C2 C3 -84.2(3) . . . . ?
C38 Si1 C2 C3 37.5(3) . . . . ?
Rh1 Si1 C2 C3 159.2(3) . . . . ?
C20 Si1 C2 C7 91.2(3) . . . . ?
C38 Si1 C2 C7 -147.1(2) . . . . ?
Rh1 Si1 C2 C7 -25.4(3) . . . . ?
C7 C2 C3 C4 -1.2(5) . . . . ?
Si1 C2 C3 C4 174.1(3) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
C5 C6 C7 C2 -1.0(6) . . . . ?
C5 C6 C7 P1 178.8(3) . . . . ?
C3 C2 C7 C6 1.6(5) . . . . ?
Si1 C2 C7 C6 -174.3(3) . . . . ?
C3 C2 C7 P1 -178.3(3) . . . . ?
Si1 C2 C7 P1 5.9(4) . . . . ?
C14 P1 C7 C6 67.6(3) . . . . ?
C8 P1 C7 C6 -41.8(3) . . . . ?
Rh1 P1 C7 C6 -163.6(3) . . . . ?
C14 P1 C7 C2 -112.6(3) . . . . ?
C8 P1 C7 C2 138.0(3) . . . . ?
Rh1 P1 C7 C2 16.2(3) . . . . ?
C14 P1 C8 C9 159.8(3) . . . . ?
C7 P1 C8 C9 -92.4(3) . . . . ?
Rh1 P1 C8 C9 25.9(3) . . . . ?
C14 P1 C8 C13 -27.8(3) . . . . ?
C7 P1 C8 C13 80.1(3) . . . . ?
Rh1 P1 C8 C13 -161.7(3) . . . . ?
C13 C8 C9 C10 -0.2(6) . . . . ?
P1 C8 C9 C10 172.4(3) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C11 C12 C13 C8 -0.1(7) . . . . ?
C9 C8 C13 C12 0.5(6) . . . . ?
P1 C8 C13 C12 -172.0(3) . . . . ?
C7 P1 C14 C15 33.9(3) . . . . ?
C8 P1 C14 C15 141.8(3) . . . . ?
Rh1 P1 C14 C15 -87.7(3) . . . . ?
C7 P1 C14 C19 -150.9(3) . . . . ?
C8 P1 C14 C19 -43.0(3) . . . . ?
Rh1 P1 C14 C19 87.5(3) . . . . ?
C19 C14 C15 C16 0.6(5) . . . . ?
P1 C14 C15 C16 175.9(3) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C16 C17 C18 -1.4(6) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C14 1.1(6) . . . . ?
C15 C14 C19 C18 -1.6(5) . . . . ?
P1 C14 C19 C18 -176.8(3) . . . . ?
C1 Rh1 P2 C25 167.75(16) . . . . ?
P3 Rh1 P2 C25 -93.13(13) . . . . ?
Si1 Rh1 P2 C25 -11.22(12) . . . . ?
P1 Rh1 P2 C25 69.09(13) . . . . ?
C1 Rh1 P2 C32 -73.35(17) . . . . ?
P3 Rh1 P2 C32 25.77(14) . . . . ?
Si1 Rh1 P2 C32 107.67(13) . . . . ?
P1 Rh1 P2 C32 -172.01(13) . . . . ?
C1 Rh1 P2 C26 46.47(18) . . . . ?
P3 Rh1 P2 C26 145.58(14) . . . . ?
Si1 Rh1 P2 C26 -132.51(14) . . . . ?
P1 Rh1 P2 C26 -52.20(14) . . . . ?
C2 Si1 C20 C25 -127.1(3) . . . . ?
C38 Si1 C20 C25 109.2(3) . . . . ?
Rh1 Si1 C20 C25 -10.8(3) . . . . ?
C2 Si1 C20 C21 53.1(4) . . . . ?
C38 Si1 C20 C21 -70.6(3) . . . . ?
Rh1 Si1 C20 C21 169.4(3) . . . . ?
C25 C20 C21 C22 0.2(6) . . . . ?
Si1 C20 C21 C22 -179.9(4) . . . . ?
C20 C21 C22 C23 -2.0(8) . . . . ?
C21 C22 C23 C24 1.2(9) . . . . ?
C22 C23 C24 C25 1.3(8) . . . . ?
C21 C20 C25 C24 2.2(5) . . . . ?
Si1 C20 C25 C24 -177.6(3) . . . . ?
C21 C20 C25 P2 -178.8(3) . . . . ?
Si1 C20 C25 P2 1.3(4) . . . . ?
C23 C24 C25 C20 -3.0(6) . . . . ?
C23 C24 C25 P2 178.1(4) . . . . ?
C32 P2 C25 C20 -120.4(3) . . . . ?
C26 P2 C25 C20 133.7(3) . . . . ?
Rh1 P2 C25 C20 8.4(3) . . . . ?
C32 P2 C25 C24 58.5(4) . . . . ?
C26 P2 C25 C24 -47.3(4) . . . . ?
Rh1 P2 C25 C24 -172.6(3) . . . . ?
C25 P2 C26 C27 7.7(4) . . . . ?
C32 P2 C26 C27 -100.3(3) . . . . ?
Rh1 P2 C26 C27 129.4(3) . . . . ?
C25 P2 C26 C31 -175.4(3) . . . . ?
C32 P2 C26 C31 76.6(3) . . . . ?
Rh1 P2 C26 C31 -53.7(3) . . . . ?
C31 C26 C27 C28 -2.6(5) . . . . ?
P2 C26 C27 C28 174.2(3) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C27 C28 C29 C30 1.0(7) . . . . ?
C28 C29 C30 C31 -0.8(6) . . . . ?
C29 C30 C31 C26 -1.1(6) . . . . ?
C27 C26 C31 C30 2.8(5) . . . . ?
P2 C26 C31 C30 -174.3(3) . . . . ?
C25 P2 C32 C33 7.8(3) . . . . ?
C26 P2 C32 C33 119.5(3) . . . . ?
Rh1 P2 C32 C33 -113.7(3) . . . . ?
C25 P2 C32 C37 -170.5(3) . . . . ?
C26 P2 C32 C37 -58.9(3) . . . . ?
Rh1 P2 C32 C37 67.9(3) . . . . ?
C37 C32 C33 C34 2.4(6) . . . . ?
P2 C32 C33 C34 -176.0(3) . . . . ?
C32 C33 C34 C35 -0.9(6) . . . . ?
C33 C34 C35 C36 -0.7(7) . . . . ?
C34 C35 C36 C37 0.8(7) . . . . ?
C35 C36 C37 C32 0.7(6) . . . . ?
C33 C32 C37 C36 -2.3(6) . . . . ?
P2 C32 C37 C36 176.1(3) . . . . ?
C1 Rh1 P3 C44 64.28(17) . . . . ?
Si1 Rh1 P3 C44 -122.11(13) . . . . ?
P1 Rh1 P3 C44 176.28(13) . . . . ?
P2 Rh1 P3 C44 -40.04(13) . . . . ?
C1 Rh1 P3 C43 -170.43(16) . . . . ?
Si1 Rh1 P3 C43 3.18(12) . . . . ?
P1 Rh1 P3 C43 -58.43(14) . . . . ?
P2 Rh1 P3 C43 85.25(12) . . . . ?
C1 Rh1 P3 C50 -57.53(16) . . . . ?
Si1 Rh1 P3 C50 116.08(12) . . . . ?
P1 Rh1 P3 C50 54.47(14) . . . . ?
P2 Rh1 P3 C50 -161.85(12) . . . . ?
C20 Si1 C38 C43 -115.7(3) . . . . ?
C2 Si1 C38 C43 123.8(3) . . . . ?
Rh1 Si1 C38 C43 3.3(3) . . . . ?
C20 Si1 C38 C39 65.8(3) . . . . ?
C2 Si1 C38 C39 -54.7(3) . . . . ?
Rh1 Si1 C38 C39 -175.2(3) . . . . ?
C43 C38 C39 C40 -0.8(5) . . . . ?
Si1 C38 C39 C40 177.7(3) . . . . ?
C38 C39 C40 C41 -0.2(6) . . . . ?
C39 C40 C41 C42 -0.1(6) . . . . ?
C40 C41 C42 C43 1.3(6) . . . . ?
C39 C38 C43 C42 2.0(5) . . . . ?
Si1 C38 C43 C42 -176.6(3) . . . . ?
C39 C38 C43 P3 177.9(3) . . . . ?
Si1 C38 C43 P3 -0.7(4) . . . . ?
C41 C42 C43 C38 -2.3(5) . . . . ?
C41 C42 C43 P3 -178.1(3) . . . . ?
C44 P3 C43 C38 129.5(3) . . . . ?
C50 P3 C43 C38 -122.8(3) . . . . ?
Rh1 P3 C43 C38 -2.2(3) . . . . ?
C44 P3 C43 C42 -54.6(3) . . . . ?
C50 P3 C43 C42 53.0(3) . . . . ?
Rh1 P3 C43 C42 173.6(3) . . . . ?
C43 P3 C44 C45 -9.7(4) . . . . ?
C50 P3 C44 C45 -115.6(3) . . . . ?
Rh1 P3 C44 C45 117.7(3) . . . . ?
C43 P3 C44 C49 171.5(3) . . . . ?
C50 P3 C44 C49 65.7(3) . . . . ?
Rh1 P3 C44 C49 -61.1(3) . . . . ?
C49 C44 C45 C46 -3.2(6) . . . . ?
P3 C44 C45 C46 178.1(3) . . . . ?
C44 C45 C46 C47 0.8(7) . . . . ?
C45 C46 C47 C48 1.4(7) . . . . ?
C46 C47 C48 C49 -1.1(7) . . . . ?
C47 C48 C49 C44 -1.4(6) . . . . ?
C45 C44 C49 C48 3.6(6) . . . . ?
P3 C44 C49 C48 -177.6(3) . . . . ?
C44 P3 C50 C51 2.3(3) . . . . ?
C43 P3 C50 C51 -108.3(3) . . . . ?
Rh1 P3 C50 C51 132.5(3) . . . . ?
C44 P3 C50 C55 176.0(3) . . . . ?
C43 P3 C50 C55 65.5(3) . . . . ?
Rh1 P3 C50 C55 -53.7(3) . . . . ?
C55 C50 C51 C52 0.2(5) . . . . ?
P3 C50 C51 C52 173.9(3) . . . . ?
C50 C51 C52 C53 -0.9(6) . . . . ?
C51 C52 C53 C54 1.0(6) . . . . ?
C52 C53 C54 C55 -0.5(6) . . . . ?
C53 C54 C55 C50 -0.3(6) . . . . ?
C51 C50 C55 C54 0.4(6) . . . . ?
P3 C50 C55 C54 -173.6(3) . . . . ?
#===END of 4-Rh
data_4a
_database_code_depnum_ccdc_archive 'CCDC 870283'
#TrackingRef 'CifData.cif'
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum 'C56 H45 B Cl2 F4 Ir O P3 Si '
_chemical_formula_moiety 'C56 H45 B Cl2 F4 Ir O P3 Si '
_chemical_formula_weight 1204.91
_chemical_melting_point ?
#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a 14.2428(5)
_cell_length_b 18.6561(7)
_cell_length_c 18.3709(7)
_cell_angle_alpha 90.0000
_cell_angle_beta 94.0649(19)
_cell_angle_gamma 90.0000
_cell_volume 4869.1(3)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 13143
_cell_measurement_theta_min 4.1
_cell_measurement_theta_max 27.5
_cell_measurement_temperature 200.1
#------------------------------------------------------------------------------
_exptl_crystal_description prism
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.20
_exptl_crystal_density_diffrn 1.644
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2400.00
_exptl_absorpt_coefficient_mu 3.040
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min 0.471
_exptl_absorpt_correction_T_max 0.544
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71070
_diffrn_measurement_device_type 'Rigaku Mercury'
_diffrn_measurement_method '\w or \f'
_diffrn_ambient_temperature 200.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number 36688
_diffrn_reflns_av_R_equivalents 0.026
_diffrn_reflns_theta_max 27.48
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_limit_l_max 23
#==============================================================================
# REFINEMENT DATA
_refine_special_details
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total 10921
_reflns_number_gt 9623
_reflns_threshold_expression F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt 0.0235
_refine_ls_wR_factor_ref 0.0563
_refine_ls_hydrogen_treatment refall
_refine_ls_number_reflns 10921
_refine_ls_number_parameters 670
_refine_ls_goodness_of_fit_ref 1.020
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_shift/su_max 0.0000
_refine_diff_density_max 0.96
_refine_diff_density_min -0.75
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.082 0.070
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS
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
Ir(1) Ir 0.002470(10) 0.2378 0.2095 0.01345(2) Uani 1.00 1 d . . .
Cl(1) Cl 0.18655(7) 0.39964(6) 0.04933(5) 0.0588(2) Uani 1.00 1 d . . .
Cl(2) Cl 0.38029(7) 0.43761(6) 0.02508(5) 0.0580(2) Uani 1.00 1 d . . .
P(1) P -0.01589(4) 0.17799(3) 0.32308(3) 0.01718(15) Uani 1.00 1 d . . .
P(2) P 0.05855(4) 0.34857(3) 0.25262(3) 0.01613(14) Uani 1.00 1 d . . .
P(3) P 0.00266(4) 0.14436(3) 0.12553(3) 0.01619(14) Uani 1.00 1 d . . .
Si(1) Si 0.16204(4) 0.20660(4) 0.23294(4) 0.01544(15) Uani 1.00 1 d . . .
F(1) F 0.65296(18) 0.17757(15) 0.1624(2) 0.1154(12) Uani 1.00 1 d . . .
F(2) F 0.50262(15) 0.17668(17) 0.18305(17) 0.0959(10) Uani 1.00 1 d . . .
F(3) F 0.5706(2) 0.27401(18) 0.1443(2) 0.1333(15) Uani 1.00 1 d . . .
F(4) F 0.6062(4) 0.2320(3) 0.2543(2) 0.204(2) Uani 1.00 1 d . . .
O(1) O -0.19649(14) 0.29346(13) 0.16226(14) 0.0461(6) Uani 1.00 1 d . . .
C(1) C -0.12635(18) 0.27057(14) 0.18231(16) 0.0247(7) Uani 1.00 1 d . . .
C(2) C 0.17954(17) 0.17324(14) 0.32929(13) 0.0204(6) Uani 1.00 1 d . . .
C(3) C 0.10059(17) 0.16028(14) 0.36893(14) 0.0211(6) Uani 1.00 1 d . . .
C(4) C 0.1124(2) 0.13309(16) 0.43991(16) 0.0319(7) Uani 1.00 1 d . . .
C(5) C 0.2017(2) 0.1222(2) 0.47198(17) 0.0441(9) Uani 1.00 1 d . . .
C(6) C 0.2800(2) 0.1367(2) 0.43463(18) 0.0428(9) Uani 1.00 1 d . . .
C(7) C 0.26898(19) 0.16068(17) 0.36320(15) 0.0308(7) Uani 1.00 1 d . . .
C(8) C -0.08555(19) 0.22740(13) 0.38683(14) 0.0224(6) Uani 1.00 1 d . . .
C(9) C -0.1749(2) 0.25053(14) 0.36095(17) 0.0274(7) Uani 1.00 1 d . . .
C(10) C -0.2359(2) 0.28154(16) 0.40681(19) 0.0363(8) Uani 1.00 1 d . . .
C(11) C -0.2086(2) 0.29150(18) 0.47971(19) 0.0420(9) Uani 1.00 1 d . . .
C(12) C -0.1192(2) 0.27102(17) 0.50563(18) 0.0398(9) Uani 1.00 1 d . . .
C(13) C -0.0578(2) 0.23950(15) 0.46011(16) 0.0289(7) Uani 1.00 1 d . . .
C(14) C -0.07441(18) 0.08991(14) 0.32334(13) 0.0204(6) Uani 1.00 1 d . . .
C(15) C -0.17047(18) 0.08536(15) 0.30309(15) 0.0272(7) Uani 1.00 1 d . . .
C(16) C -0.2168(2) 0.02048(18) 0.30768(16) 0.0365(8) Uani 1.00 1 d . . .
C(17) C -0.1689(2) -0.04054(17) 0.33175(17) 0.0411(9) Uani 1.00 1 d . . .
C(18) C -0.0741(2) -0.03672(16) 0.35011(17) 0.0381(8) Uani 1.00 1 d . . .
C(19) C -0.0264(2) 0.02797(15) 0.34556(15) 0.0286(7) Uani 1.00 1 d . . .
C(20) C 0.23303(16) 0.29074(14) 0.22612(12) 0.0184(5) Uani 1.00 1 d . . .
C(21) C 0.18437(17) 0.35420(14) 0.23894(12) 0.0185(6) Uani 1.00 1 d . . .
C(22) C 0.23133(18) 0.42007(15) 0.24174(14) 0.0243(6) Uani 1.00 1 d . . .
C(23) C 0.32645(19) 0.42313(16) 0.23007(15) 0.0293(7) Uani 1.00 1 d . . .
C(24) C 0.37443(18) 0.36072(16) 0.21574(15) 0.0284(7) Uani 1.00 1 d . . .
C(25) C 0.32863(17) 0.29533(16) 0.21390(14) 0.0239(6) Uani 1.00 1 d . . .
C(26) C 0.05257(17) 0.37233(13) 0.34821(13) 0.0197(6) Uani 1.00 1 d . . .
C(27) C -0.02711(18) 0.40468(14) 0.37302(15) 0.0239(6) Uani 1.00 1 d . . .
C(28) C -0.0317(2) 0.41956(15) 0.44633(16) 0.0308(7) Uani 1.00 1 d . . .
C(29) C 0.0410(2) 0.40009(16) 0.49611(15) 0.0331(8) Uani 1.00 1 d . . .
C(30) C 0.1198(2) 0.36653(16) 0.47227(15) 0.0306(7) Uani 1.00 1 d . . .
C(31) C 0.12587(18) 0.35273(14) 0.39830(14) 0.0235(6) Uani 1.00 1 d . . .
C(32) C 0.00892(16) 0.42569(14) 0.20156(14) 0.0209(6) Uani 1.00 1 d . . .
C(33) C -0.02477(18) 0.41796(15) 0.12896(14) 0.0249(6) Uani 1.00 1 d . . .
C(34) C -0.0525(2) 0.47737(16) 0.08739(16) 0.0336(8) Uani 1.00 1 d . . .
C(35) C -0.0461(2) 0.54516(16) 0.11747(18) 0.0379(8) Uani 1.00 1 d . . .
C(36) C -0.0132(2) 0.55372(15) 0.18931(18) 0.0353(8) Uani 1.00 1 d . . .
C(37) C 0.01385(19) 0.49470(15) 0.23094(16) 0.0274(7) Uani 1.00 1 d . . .
C(38) C 0.19382(17) 0.13390(13) 0.16796(13) 0.0182(6) Uani 1.00 1 d . . .
C(39) C 0.12088(16) 0.10633(13) 0.12113(13) 0.0181(5) Uani 1.00 1 d . . .
C(40) C 0.13846(18) 0.05477(14) 0.06881(14) 0.0235(6) Uani 1.00 1 d . . .
C(41) C 0.22927(19) 0.02864(15) 0.06458(15) 0.0256(6) Uani 1.00 1 d . . .
C(42) C 0.30217(18) 0.05484(14) 0.11120(14) 0.0240(6) Uani 1.00 1 d . . .
C(43) C 0.28487(17) 0.10666(14) 0.16191(14) 0.0217(6) Uani 1.00 1 d . . .
C(44) C -0.07868(17) 0.07019(13) 0.13245(13) 0.0189(6) Uani 1.00 1 d . . .
C(45) C -0.17471(17) 0.08573(14) 0.12608(14) 0.0229(6) Uani 1.00 1 d . . .
C(46) C -0.24018(18) 0.03141(16) 0.12780(14) 0.0270(7) Uani 1.00 1 d . . .
C(47) C -0.2110(2) -0.03908(16) 0.13671(16) 0.0308(7) Uani 1.00 1 d . . .
C(48) C -0.1163(2) -0.05458(15) 0.14558(17) 0.0328(8) Uani 1.00 1 d . . .
C(49) C -0.04971(18) -0.00016(14) 0.14373(15) 0.0255(7) Uani 1.00 1 d . . .
C(50) C -0.01985(17) 0.17533(13) 0.03067(13) 0.0190(6) Uani 1.00 1 d . . .
C(51) C 0.0368(2) 0.22918(14) 0.00508(15) 0.0257(7) Uani 1.00 1 d . . .
C(52) C 0.0282(2) 0.24994(15) -0.06708(16) 0.0307(7) Uani 1.00 1 d . . .
C(53) C -0.0374(2) 0.21713(17) -0.11537(16) 0.0326(7) Uani 1.00 1 d . . .
C(54) C -0.0940(2) 0.16415(18) -0.09140(15) 0.0335(8) Uani 1.00 1 d . . .
C(55) C -0.08540(18) 0.14252(15) -0.01830(14) 0.0257(7) Uani 1.00 1 d . . .
C(56) C 0.2740(2) 0.4062(2) -0.0127(2) 0.0506(10) Uani 1.00 1 d . . .
B(1) B 0.5835(2) 0.2155(2) 0.1860(2) 0.0487(12) Uani 1.00 1 d . . .
H(1) H 0.0395 0.2775 0.1430 0.048 Uiso 1.00 1 d R . .
H(2) H 0.0589 0.1217 0.4656 0.038 Uiso 1.00 1 c R . .
H(3) H 0.2099 0.1049 0.5206 0.052 Uiso 1.00 1 c R . .
H(4) H 0.3412 0.1303 0.4577 0.051 Uiso 1.00 1 c R . .
H(5) H 0.3231 0.1687 0.3369 0.037 Uiso 1.00 1 c R . .
H(6) H -0.1939 0.2450 0.3107 0.033 Uiso 1.00 1 c R . .
H(7) H -0.2972 0.2957 0.3885 0.044 Uiso 1.00 1 c R . .
H(8) H -0.2506 0.3126 0.5114 0.052 Uiso 1.00 1 c R . .
H(9) H -0.0993 0.2787 0.5555 0.049 Uiso 1.00 1 c R . .
H(10) H 0.0036 0.2259 0.4786 0.035 Uiso 1.00 1 c R . .
H(11) H -0.2043 0.1269 0.2866 0.033 Uiso 1.00 1 c R . .
H(12) H -0.2823 0.0180 0.2939 0.044 Uiso 1.00 1 c R . .
H(13) H -0.2018 -0.0846 0.3349 0.050 Uiso 1.00 1 c R . .
H(14) H -0.0408 -0.0786 0.3662 0.046 Uiso 1.00 1 c R . .
H(15) H 0.0395 0.0300 0.3580 0.035 Uiso 1.00 1 c R . .
H(16) H 0.1980 0.4627 0.2515 0.029 Uiso 1.00 1 c R . .
H(17) H 0.3585 0.4678 0.2317 0.035 Uiso 1.00 1 c R . .
H(18) H 0.4395 0.3630 0.2076 0.034 Uiso 1.00 1 c R . .
H(19) H 0.3623 0.2529 0.2040 0.029 Uiso 1.00 1 c R . .
H(20) H -0.0782 0.4167 0.3392 0.029 Uiso 1.00 1 c R . .
H(21) H -0.0856 0.4430 0.4627 0.038 Uiso 1.00 1 c R . .
H(22) H 0.0378 0.4099 0.5466 0.040 Uiso 1.00 1 c R . .
H(23) H 0.1696 0.3527 0.5065 0.036 Uiso 1.00 1 c R . .
H(24) H 0.1804 0.3300 0.3822 0.028 Uiso 1.00 1 c R . .
H(25) H -0.0290 0.3715 0.1077 0.030 Uiso 1.00 1 c R . .
H(26) H -0.0761 0.4714 0.0381 0.040 Uiso 1.00 1 c R . .
H(27) H -0.0640 0.5857 0.0884 0.045 Uiso 1.00 1 c R . .
H(28) H -0.0092 0.6003 0.2102 0.042 Uiso 1.00 1 c R . .
H(29) H 0.0365 0.5009 0.2804 0.032 Uiso 1.00 1 c R . .
H(30) H 0.0885 0.0380 0.0362 0.028 Uiso 1.00 1 c R . .
H(31) H 0.2412 -0.0072 0.0297 0.031 Uiso 1.00 1 c R . .
H(32) H 0.3643 0.0371 0.1086 0.029 Uiso 1.00 1 c R . .
H(33) H 0.3355 0.1245 0.1933 0.026 Uiso 1.00 1 c R . .
H(34) H -0.1950 0.1341 0.1209 0.027 Uiso 1.00 1 c R . .
H(35) H -0.3055 0.0422 0.1228 0.032 Uiso 1.00 1 c R . .
H(36) H -0.2563 -0.0765 0.1366 0.037 Uiso 1.00 1 c R . .
H(37) H -0.0963 -0.1027 0.1531 0.039 Uiso 1.00 1 c R . .
H(38) H 0.0155 -0.0109 0.1503 0.030 Uiso 1.00 1 c R . .
H(39) H 0.0823 0.2514 0.0380 0.031 Uiso 1.00 1 c R . .
H(40) H 0.0672 0.2870 -0.0835 0.037 Uiso 1.00 1 c R . .
H(41) H -0.0438 0.2313 -0.1651 0.039 Uiso 1.00 1 c R . .
H(42) H -0.1393 0.1421 -0.1246 0.040 Uiso 1.00 1 c R . .
H(43) H -0.1243 0.1052 -0.0022 0.031 Uiso 1.00 1 c R . .
H(44) H 0.2838 0.3598 -0.0321 0.061 Uiso 1.00 1 c R . .
H(45) H 0.2523 0.4376 -0.0509 0.061 Uiso 1.00 1 c R . .
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(1) 0.01221(5) 0.01270(5) 0.01525(5) 0.00016(3) -0.00028(3) -0.00072(4)
Cl(1) 0.0487(5) 0.0939(8) 0.0343(4) -0.0098(5) 0.0064(3) 0.0061(4)
Cl(2) 0.0568(5) 0.0604(6) 0.0588(5) -0.0194(4) 0.0169(4) -0.0210(4)
P(1) 0.0161(2) 0.0167(3) 0.0189(3) 0.0003(2) 0.0026(2) 0.0010(2)
P(2) 0.0168(2) 0.0151(3) 0.0164(3) -0.0006(2) 0.0004(2) -0.0016(2)
P(3) 0.0146(2) 0.0150(3) 0.0186(3) 0.0001(2) -0.0017(2) -0.0023(2)
Si(1) 0.0129(2) 0.0171(3) 0.0162(3) -0.0000(2) -0.0001(2) -0.0003(2)
F(1) 0.0589(15) 0.0694(19) 0.225(3) 0.0126(13) 0.0601(19) -0.027(2)
F(2) 0.0363(12) 0.109(2) 0.142(2) -0.0089(12) 0.0013(13) 0.066(2)
F(3) 0.086(2) 0.085(2) 0.229(4) 0.0032(17) 0.014(2) 0.071(2)
F(4) 0.224(5) 0.315(7) 0.075(2) -0.085(4) 0.025(3) -0.083(3)
O(1) 0.0224(10) 0.0416(13) 0.0724(16) 0.0088(9) -0.0088(10) 0.0101(12)
C(1) 0.0216(13) 0.0182(14) 0.0336(15) -0.0026(10) -0.0019(11) 0.0000(10)
C(2) 0.0207(12) 0.0196(13) 0.0205(12) -0.0013(9) -0.0007(10) 0.0008(9)
C(3) 0.0214(12) 0.0216(13) 0.0201(12) -0.0014(10) -0.0001(10) 0.0034(10)
C(4) 0.0297(14) 0.0393(17) 0.0268(14) -0.0019(12) 0.0024(12) 0.0111(12)
C(5) 0.0378(17) 0.065(2) 0.0280(16) -0.0008(16) -0.0068(13) 0.0208(15)
C(6) 0.0265(15) 0.063(2) 0.0374(17) -0.0016(14) -0.0081(13) 0.0202(16)
C(7) 0.0204(13) 0.0424(17) 0.0291(14) -0.0008(11) -0.0019(11) 0.0108(12)
C(8) 0.0273(13) 0.0166(13) 0.0244(13) -0.0025(10) 0.0091(10) 0.0003(9)
C(9) 0.0275(13) 0.0233(15) 0.0327(15) 0.0026(10) 0.0113(11) 0.0020(11)
C(10) 0.0361(16) 0.0207(15) 0.054(2) 0.0053(12) 0.0193(14) 0.0005(13)
C(11) 0.0504(19) 0.0281(16) 0.052(2) -0.0028(14) 0.0322(16) -0.0104(15)
C(12) 0.054(2) 0.0348(18) 0.0332(16) -0.0105(14) 0.0192(15) -0.0102(13)
C(13) 0.0332(15) 0.0275(15) 0.0271(14) -0.0072(11) 0.0095(12) -0.0032(11)
C(14) 0.0260(12) 0.0192(13) 0.0168(11) -0.0018(10) 0.0064(10) -0.0003(9)
C(15) 0.0233(13) 0.0284(15) 0.0301(14) -0.0035(11) 0.0035(11) -0.0032(11)
C(16) 0.0337(16) 0.0430(19) 0.0337(16) -0.0176(13) 0.0102(13) -0.0103(14)
C(17) 0.061(2) 0.0278(17) 0.0361(17) -0.0233(15) 0.0172(15) -0.0040(13)
C(18) 0.059(2) 0.0181(15) 0.0386(17) 0.0016(13) 0.0139(15) 0.0004(12)
C(19) 0.0340(15) 0.0216(14) 0.0311(15) 0.0049(11) 0.0084(12) 0.0005(11)
C(20) 0.0180(11) 0.0242(13) 0.0126(11) -0.0019(9) -0.0007(9) 0.0002(9)
C(21) 0.0194(11) 0.0242(13) 0.0119(11) -0.0044(9) 0.0004(9) 0.0009(9)
C(22) 0.0246(13) 0.0262(14) 0.0223(13) -0.0054(10) 0.0031(10) -0.0025(10)
C(23) 0.0264(13) 0.0324(16) 0.0289(14) -0.0131(11) 0.0011(11) 0.0021(12)
C(24) 0.0183(12) 0.0401(17) 0.0270(14) -0.0084(11) 0.0034(10) 0.0034(12)
C(25) 0.0181(12) 0.0330(15) 0.0208(12) -0.0008(10) 0.0021(10) 0.0015(11)
C(26) 0.0226(12) 0.0178(12) 0.0187(12) -0.0050(9) 0.0021(9) -0.0026(9)
C(27) 0.0248(13) 0.0222(13) 0.0251(13) -0.0032(10) 0.0036(10) -0.0024(10)
C(28) 0.0355(15) 0.0251(15) 0.0332(15) -0.0014(11) 0.0126(12) -0.0074(12)
C(29) 0.0452(17) 0.0361(17) 0.0187(13) -0.0112(13) 0.0074(12) -0.0109(11)
C(30) 0.0373(15) 0.0341(16) 0.0195(13) -0.0105(12) -0.0042(11) -0.0023(11)
C(31) 0.0241(13) 0.0242(14) 0.0223(13) -0.0036(10) 0.0019(10) -0.0024(10)
C(32) 0.0198(12) 0.0186(13) 0.0242(13) -0.0016(9) 0.0004(10) 0.0015(10)
C(33) 0.0294(13) 0.0207(14) 0.0242(13) -0.0019(10) -0.0003(11) 0.0012(10)
C(34) 0.0411(16) 0.0273(15) 0.0306(15) -0.0012(12) -0.0095(13) 0.0075(12)
C(35) 0.0448(17) 0.0193(15) 0.0479(19) 0.0005(12) -0.0083(15) 0.0107(13)
C(36) 0.0424(17) 0.0138(14) 0.0486(18) 0.0003(11) -0.0059(14) -0.0015(12)
C(37) 0.0302(14) 0.0192(14) 0.0319(14) -0.0018(10) -0.0038(11) -0.0026(11)
C(38) 0.0192(11) 0.0185(12) 0.0169(11) 0.0030(9) 0.0010(9) 0.0008(9)
C(39) 0.0160(11) 0.0176(12) 0.0206(12) 0.0026(9) 0.0013(9) 0.0001(9)
C(40) 0.0241(12) 0.0224(14) 0.0235(13) -0.0001(10) -0.0011(10) -0.0059(10)
C(41) 0.0297(13) 0.0231(14) 0.0246(13) 0.0049(11) 0.0059(11) -0.0044(10)
C(42) 0.0213(12) 0.0250(14) 0.0262(13) 0.0078(10) 0.0051(10) 0.0021(10)
C(43) 0.0186(11) 0.0246(14) 0.0217(12) 0.0016(10) -0.0006(10) 0.0010(10)
C(44) 0.0202(11) 0.0171(12) 0.0189(12) -0.0026(9) -0.0016(9) -0.0034(9)
C(45) 0.0217(12) 0.0210(13) 0.0258(13) -0.0004(10) -0.0003(10) -0.0025(10)
C(46) 0.0194(12) 0.0346(16) 0.0269(14) -0.0036(11) 0.0008(10) -0.0049(11)
C(47) 0.0295(14) 0.0268(15) 0.0365(16) -0.0099(11) 0.0046(12) -0.0069(12)
C(48) 0.0326(15) 0.0174(14) 0.0486(18) -0.0022(11) 0.0037(13) -0.0003(12)
C(49) 0.0223(13) 0.0222(14) 0.0318(14) 0.0003(10) 0.0006(11) -0.0004(11)
C(50) 0.0182(11) 0.0202(13) 0.0183(12) 0.0032(9) -0.0010(9) -0.0011(9)
C(51) 0.0296(13) 0.0233(14) 0.0237(13) -0.0017(10) 0.0001(11) -0.0026(10)
C(52) 0.0387(16) 0.0254(16) 0.0284(14) 0.0022(11) 0.0056(12) 0.0059(11)
C(53) 0.0353(15) 0.0399(17) 0.0220(14) 0.0114(13) -0.0011(12) 0.0030(12)
C(54) 0.0285(14) 0.0508(19) 0.0201(13) 0.0020(13) -0.0065(11) -0.0038(13)
C(55) 0.0234(13) 0.0309(15) 0.0225(13) -0.0019(11) -0.0004(10) -0.0045(11)
C(56) 0.049(2) 0.060(2) 0.043(2) 0.0023(17) 0.0091(16) -0.0111(17)
B(1) 0.034(2) 0.056(2) 0.057(2) 0.0093(18) 0.0110(18) 0.006(2)
#==============================================================================
_computing_data_collection CrystalClear
_computing_cell_refinement CrystalClear
_computing_data_reduction CrystalStructure
_computing_structure_solution SIR97
_computing_structure_refinement CRYSTALS
_computing_publication_material 'CrystalStructure 3.8'
_computing_molecular_graphics Ortep-3(Farrugia,1997)
#==============================================================================
# MOLECULAR GEOMETRY
_geom_special_details
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir(1) P(1) 2.3966(5) yes . .
Ir(1) P(2) 2.3341(5) yes . .
Ir(1) P(3) 2.3276(5) yes . .
Ir(1) Si(1) 2.3559(5) yes . .
Ir(1) C(1) 1.965(2) yes . .
Cl(1) C(56) 1.751(3) yes . .
Cl(2) C(56) 1.723(3) yes . .
P(1) C(3) 1.837(2) yes . .
P(1) C(8) 1.836(2) yes . .
P(1) C(14) 1.843(2) yes . .
P(2) C(21) 1.830(2) yes . .
P(2) C(26) 1.819(2) yes . .
P(2) C(32) 1.832(2) yes . .
P(3) C(39) 1.834(2) yes . .
P(3) C(44) 1.815(2) yes . .
P(3) C(50) 1.842(2) yes . .
Si(1) C(2) 1.876(2) yes . .
Si(1) C(20) 1.876(2) yes . .
Si(1) C(38) 1.883(2) yes . .
F(1) B(1) 1.314(5) yes . .
F(2) B(1) 1.358(4) yes . .
F(3) B(1) 1.339(6) yes . .
F(4) B(1) 1.311(6) yes . .
O(1) C(1) 1.124(3) yes . .
C(2) C(3) 1.403(3) yes . .
C(2) C(7) 1.398(3) yes . .
C(3) C(4) 1.398(3) yes . .
C(4) C(5) 1.378(4) yes . .
C(5) C(6) 1.377(4) yes . .
C(6) C(7) 1.385(4) yes . .
C(8) C(9) 1.394(3) yes . .
C(8) C(13) 1.394(3) yes . .
C(9) C(10) 1.380(4) yes . .
C(10) C(11) 1.381(4) yes . .
C(11) C(12) 1.381(4) yes . .
C(12) C(13) 1.383(4) yes . .
C(14) C(15) 1.395(3) yes . .
C(14) C(19) 1.389(3) yes . .
C(15) C(16) 1.384(4) yes . .
C(16) C(17) 1.384(4) yes . .
C(17) C(18) 1.370(4) yes . .
C(18) C(19) 1.390(4) yes . .
C(20) C(21) 1.400(3) yes . .
C(20) C(25) 1.398(3) yes . .
C(21) C(22) 1.398(3) yes . .
C(22) C(23) 1.388(3) yes . .
C(23) C(24) 1.385(4) yes . .
C(24) C(25) 1.383(4) yes . .
C(26) C(27) 1.390(3) yes . .
C(26) C(31) 1.391(3) yes . .
C(27) C(28) 1.381(4) yes . .
C(28) C(29) 1.381(4) yes . .
C(29) C(30) 1.382(4) yes . .
C(30) C(31) 1.392(3) yes . .
C(32) C(33) 1.393(3) yes . .
C(32) C(37) 1.396(3) yes . .
C(33) C(34) 1.387(3) yes . .
C(34) C(35) 1.381(4) yes . .
C(35) C(36) 1.378(4) yes . .
C(36) C(37) 1.380(4) yes . .
C(38) C(39) 1.399(3) yes . .
C(38) C(43) 1.405(3) yes . .
C(39) C(40) 1.395(3) yes . .
C(40) C(41) 1.390(3) yes . .
C(41) C(42) 1.387(3) yes . .
C(42) C(43) 1.377(3) yes . .
C(44) C(45) 1.395(3) yes . .
C(44) C(49) 1.387(3) yes . .
C(45) C(46) 1.379(3) yes . .
C(46) C(47) 1.385(4) yes . .
C(47) C(48) 1.377(4) yes . .
C(48) C(49) 1.392(3) yes . .
C(50) C(51) 1.391(3) yes . .
C(50) C(55) 1.392(3) yes . .
C(51) C(52) 1.378(3) yes . .
C(52) C(53) 1.385(4) yes . .
C(53) C(54) 1.367(4) yes . .
C(54) C(55) 1.399(3) yes . .
Ir(1) H(1) 1.553 no . .
C(4) H(2) 0.950 no . .
C(5) H(3) 0.950 no . .
C(6) H(4) 0.950 no . .
C(7) H(5) 0.950 no . .
C(9) H(6) 0.950 no . .
C(10) H(7) 0.950 no . .
C(11) H(8) 0.950 no . .
C(12) H(9) 0.950 no . .
C(13) H(10) 0.950 no . .
C(15) H(11) 0.950 no . .
C(16) H(12) 0.950 no . .
C(17) H(13) 0.950 no . .
C(18) H(14) 0.950 no . .
C(19) H(15) 0.950 no . .
C(22) H(16) 0.950 no . .
C(23) H(17) 0.950 no . .
C(24) H(18) 0.950 no . .
C(25) H(19) 0.950 no . .
C(27) H(20) 0.950 no . .
C(28) H(21) 0.950 no . .
C(29) H(22) 0.950 no . .
C(30) H(23) 0.950 no . .
C(31) H(24) 0.950 no . .
C(33) H(25) 0.950 no . .
C(34) H(26) 0.950 no . .
C(35) H(27) 0.950 no . .
C(36) H(28) 0.950 no . .
C(37) H(29) 0.950 no . .
C(40) H(30) 0.950 no . .
C(41) H(31) 0.950 no . .
C(42) H(32) 0.950 no . .
C(43) H(33) 0.950 no . .
C(45) H(34) 0.950 no . .
C(46) H(35) 0.950 no . .
C(47) H(36) 0.950 no . .
C(48) H(37) 0.950 no . .
C(49) H(38) 0.950 no . .
C(51) H(39) 0.950 no . .
C(52) H(40) 0.950 no . .
C(53) H(41) 0.950 no . .
C(54) H(42) 0.950 no . .
C(55) H(43) 0.950 no . .
C(56) H(44) 0.950 no . .
C(56) H(45) 0.950 no . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P(1) Ir(1) P(2) 99.934(18) yes . . .
P(1) Ir(1) P(3) 103.523(19) yes . . .
P(1) Ir(1) Si(1) 83.65(2) yes . . .
P(1) Ir(1) C(1) 102.05(8) yes . . .
P(2) Ir(1) P(3) 150.64(2) yes . . .
P(2) Ir(1) Si(1) 81.61(2) yes . . .
P(2) Ir(1) C(1) 95.83(7) yes . . .
P(3) Ir(1) Si(1) 83.67(2) yes . . .
P(3) Ir(1) C(1) 96.29(8) yes . . .
Si(1) Ir(1) C(1) 174.12(8) yes . . .
Ir(1) P(1) C(3) 109.41(8) yes . . .
Ir(1) P(1) C(8) 114.77(8) yes . . .
Ir(1) P(1) C(14) 119.64(7) yes . . .
C(3) P(1) C(8) 108.01(11) yes . . .
C(3) P(1) C(14) 103.44(11) yes . . .
C(8) P(1) C(14) 100.43(11) yes . . .
Ir(1) P(2) C(21) 108.61(8) yes . . .
Ir(1) P(2) C(26) 120.34(8) yes . . .
Ir(1) P(2) C(32) 114.29(8) yes . . .
C(21) P(2) C(26) 103.41(10) yes . . .
C(21) P(2) C(32) 103.34(11) yes . . .
C(26) P(2) C(32) 105.08(11) yes . . .
Ir(1) P(3) C(39) 111.29(7) yes . . .
Ir(1) P(3) C(44) 119.59(8) yes . . .
Ir(1) P(3) C(50) 112.57(7) yes . . .
C(39) P(3) C(44) 107.50(11) yes . . .
C(39) P(3) C(50) 100.27(11) yes . . .
C(44) P(3) C(50) 103.66(10) yes . . .
Ir(1) Si(1) C(2) 108.44(8) yes . . .
Ir(1) Si(1) C(20) 107.38(7) yes . . .
Ir(1) Si(1) C(38) 109.52(7) yes . . .
C(2) Si(1) C(20) 107.72(10) yes . . .
C(2) Si(1) C(38) 109.71(11) yes . . .
C(20) Si(1) C(38) 113.92(10) yes . . .
Ir(1) C(1) O(1) 173.6(2) yes . . .
Si(1) C(2) C(3) 119.27(17) yes . . .
Si(1) C(2) C(7) 122.15(19) yes . . .
C(3) C(2) C(7) 118.6(2) yes . . .
P(1) C(3) C(2) 117.52(18) yes . . .
P(1) C(3) C(4) 122.58(19) yes . . .
C(2) C(3) C(4) 119.9(2) yes . . .
C(3) C(4) C(5) 119.9(2) yes . . .
C(4) C(5) C(6) 120.9(2) yes . . .
C(5) C(6) C(7) 119.6(2) yes . . .
C(2) C(7) C(6) 121.0(2) yes . . .
P(1) C(8) C(9) 117.3(2) yes . . .
P(1) C(8) C(13) 124.6(2) yes . . .
C(9) C(8) C(13) 117.9(2) yes . . .
C(8) C(9) C(10) 121.4(2) yes . . .
C(9) C(10) C(11) 120.1(2) yes . . .
C(10) C(11) C(12) 119.2(3) yes . . .
C(11) C(12) C(13) 121.0(3) yes . . .
C(8) C(13) C(12) 120.3(2) yes . . .
P(1) C(14) C(15) 119.27(19) yes . . .
P(1) C(14) C(19) 121.94(19) yes . . .
C(15) C(14) C(19) 118.8(2) yes . . .
C(14) C(15) C(16) 120.0(2) yes . . .
C(15) C(16) C(17) 120.8(2) yes . . .
C(16) C(17) C(18) 119.4(2) yes . . .
C(17) C(18) C(19) 120.5(2) yes . . .
C(14) C(19) C(18) 120.5(2) yes . . .
Si(1) C(20) C(21) 114.88(17) yes . . .
Si(1) C(20) C(25) 126.7(2) yes . . .
C(21) C(20) C(25) 118.3(2) yes . . .
P(2) C(21) C(20) 118.41(18) yes . . .
P(2) C(21) C(22) 121.05(19) yes . . .
C(20) C(21) C(22) 120.5(2) yes . . .
C(21) C(22) C(23) 120.0(2) yes . . .
C(22) C(23) C(24) 119.7(2) yes . . .
C(23) C(24) C(25) 120.5(2) yes . . .
C(20) C(25) C(24) 120.9(2) yes . . .
P(2) C(26) C(27) 121.16(18) yes . . .
P(2) C(26) C(31) 119.36(19) yes . . .
C(27) C(26) C(31) 119.3(2) yes . . .
C(26) C(27) C(28) 120.2(2) yes . . .
C(27) C(28) C(29) 120.5(2) yes . . .
C(28) C(29) C(30) 119.8(2) yes . . .
C(29) C(30) C(31) 120.1(2) yes . . .
C(26) C(31) C(30) 120.1(2) yes . . .
P(2) C(32) C(33) 120.2(2) yes . . .
P(2) C(32) C(37) 121.29(19) yes . . .
C(33) C(32) C(37) 118.1(2) yes . . .
C(32) C(33) C(34) 120.6(2) yes . . .
C(33) C(34) C(35) 120.2(2) yes . . .
C(34) C(35) C(36) 119.8(2) yes . . .
C(35) C(36) C(37) 120.1(2) yes . . .
C(32) C(37) C(36) 121.2(2) yes . . .
Si(1) C(38) C(39) 116.95(17) yes . . .
Si(1) C(38) C(43) 125.14(18) yes . . .
C(39) C(38) C(43) 117.9(2) yes . . .
P(3) C(39) C(38) 118.34(18) yes . . .
P(3) C(39) C(40) 120.48(17) yes . . .
C(38) C(39) C(40) 121.0(2) yes . . .
C(39) C(40) C(41) 119.6(2) yes . . .
C(40) C(41) C(42) 120.1(2) yes . . .
C(41) C(42) C(43) 120.2(2) yes . . .
C(38) C(43) C(42) 121.2(2) yes . . .
P(3) C(44) C(45) 117.56(18) yes . . .
P(3) C(44) C(49) 123.18(18) yes . . .
C(45) C(44) C(49) 119.3(2) yes . . .
C(44) C(45) C(46) 120.4(2) yes . . .
C(45) C(46) C(47) 120.2(2) yes . . .
C(46) C(47) C(48) 119.7(2) yes . . .
C(47) C(48) C(49) 120.5(2) yes . . .
C(44) C(49) C(48) 119.9(2) yes . . .
P(3) C(50) C(51) 118.68(18) yes . . .
P(3) C(50) C(55) 122.50(19) yes . . .
C(51) C(50) C(55) 118.5(2) yes . . .
C(50) C(51) C(52) 120.9(2) yes . . .
C(51) C(52) C(53) 120.1(2) yes . . .
C(52) C(53) C(54) 120.0(2) yes . . .
C(53) C(54) C(55) 120.3(2) yes . . .
C(50) C(55) C(54) 120.2(2) yes . . .
Cl(1) C(56) Cl(2) 114.0(2) yes . . .
F(1) B(1) F(2) 110.9(3) yes . . .
F(1) B(1) F(3) 109.1(3) yes . . .
F(1) B(1) F(4) 107.6(4) yes . . .
F(2) B(1) F(3) 109.3(3) yes . . .
F(2) B(1) F(4) 108.3(4) yes . . .
F(3) B(1) F(4) 111.7(4) yes . . .
P(1) Ir(1) H(1) 166.2 no . . .
P(2) Ir(1) H(1) 73.6 no . . .
P(3) Ir(1) H(1) 79.6 no . . .
Si(1) Ir(1) H(1) 83.4 no . . .
C(1) Ir(1) H(1) 90.8 no . . .
C(3) C(4) H(2) 119.8 no . . .
C(5) C(4) H(2) 120.2 no . . .
C(4) C(5) H(3) 120.0 no . . .
C(6) C(5) H(3) 119.1 no . . .
C(5) C(6) H(4) 120.2 no . . .
C(7) C(6) H(4) 120.2 no . . .
C(2) C(7) H(5) 119.6 no . . .
C(6) C(7) H(5) 119.4 no . . .
C(8) C(9) H(6) 119.3 no . . .
C(10) C(9) H(6) 119.4 no . . .
C(9) C(10) H(7) 120.2 no . . .
C(11) C(10) H(7) 119.7 no . . .
C(10) C(11) H(8) 120.3 no . . .
C(12) C(11) H(8) 120.6 no . . .
C(11) C(12) H(9) 119.6 no . . .
C(13) C(12) H(9) 119.3 no . . .
C(8) C(13) H(10) 119.5 no . . .
C(12) C(13) H(10) 120.2 no . . .
C(14) C(15) H(11) 120.1 no . . .
C(16) C(15) H(11) 119.9 no . . .
C(15) C(16) H(12) 119.4 no . . .
C(17) C(16) H(12) 119.8 no . . .
C(16) C(17) H(13) 119.8 no . . .
C(18) C(17) H(13) 120.8 no . . .
C(17) C(18) H(14) 119.6 no . . .
C(19) C(18) H(14) 119.9 no . . .
C(14) C(19) H(15) 119.7 no . . .
C(18) C(19) H(15) 119.8 no . . .
C(21) C(22) H(16) 119.9 no . . .
C(23) C(22) H(16) 120.1 no . . .
C(22) C(23) H(17) 120.3 no . . .
C(24) C(23) H(17) 120.1 no . . .
C(23) C(24) H(18) 119.5 no . . .
C(25) C(24) H(18) 119.9 no . . .
C(20) C(25) H(19) 119.4 no . . .
C(24) C(25) H(19) 119.7 no . . .
C(26) C(27) H(20) 119.6 no . . .
C(28) C(27) H(20) 120.2 no . . .
C(27) C(28) H(21) 119.7 no . . .
C(29) C(28) H(21) 119.8 no . . .
C(28) C(29) H(22) 120.7 no . . .
C(30) C(29) H(22) 119.5 no . . .
C(29) C(30) H(23) 119.8 no . . .
C(31) C(30) H(23) 120.1 no . . .
C(26) C(31) H(24) 120.2 no . . .
C(30) C(31) H(24) 119.7 no . . .
C(32) C(33) H(25) 119.7 no . . .
C(34) C(33) H(25) 119.7 no . . .
C(33) C(34) H(26) 120.0 no . . .
C(35) C(34) H(26) 119.8 no . . .
C(34) C(35) H(27) 119.8 no . . .
C(36) C(35) H(27) 120.4 no . . .
C(35) C(36) H(28) 120.0 no . . .
C(37) C(36) H(28) 119.9 no . . .
C(32) C(37) H(29) 119.1 no . . .
C(36) C(37) H(29) 119.7 no . . .
C(39) C(40) H(30) 119.9 no . . .
C(41) C(40) H(30) 120.6 no . . .
C(40) C(41) H(31) 119.8 no . . .
C(42) C(41) H(31) 120.2 no . . .
C(41) C(42) H(32) 120.3 no . . .
C(43) C(42) H(32) 119.5 no . . .
C(38) C(43) H(33) 119.4 no . . .
C(42) C(43) H(33) 119.4 no . . .
C(44) C(45) H(34) 119.7 no . . .
C(46) C(45) H(34) 119.9 no . . .
C(45) C(46) H(35) 120.1 no . . .
C(47) C(46) H(35) 119.7 no . . .
C(46) C(47) H(36) 119.9 no . . .
C(48) C(47) H(36) 120.3 no . . .
C(47) C(48) H(37) 119.8 no . . .
C(49) C(48) H(37) 119.7 no . . .
C(44) C(49) H(38) 119.8 no . . .
C(48) C(49) H(38) 120.4 no . . .
C(50) C(51) H(39) 119.1 no . . .
C(52) C(51) H(39) 120.0 no . . .
C(51) C(52) H(40) 119.8 no . . .
C(53) C(52) H(40) 120.1 no . . .
C(52) C(53) H(41) 120.5 no . . .
C(54) C(53) H(41) 119.6 no . . .
C(53) C(54) H(42) 119.7 no . . .
C(55) C(54) H(42) 120.0 no . . .
C(50) C(55) H(43) 120.0 no . . .
C(54) C(55) H(43) 119.8 no . . .
Cl(1) C(56) H(44) 108.2 no . . .
Cl(1) C(56) H(45) 108.4 no . . .
Cl(2) C(56) H(44) 108.2 no . . .
Cl(2) C(56) H(45) 108.5 no . . .
H(44) C(56) H(45) 109.5 no . . .
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
P(1) Ir(1) P(2) C(21) 106.14(7) ? . . . .
P(1) Ir(1) P(2) C(26) -12.58(9) ? . . . .
P(1) Ir(1) P(2) C(32) -139.09(9) ? . . . .
P(2) Ir(1) P(1) C(3) -69.20(9) ? . . . .
P(2) Ir(1) P(1) C(8) 52.38(9) ? . . . .
P(2) Ir(1) P(1) C(14) 171.85(9) ? . . . .
P(1) Ir(1) P(3) C(39) -85.61(8) ? . . . .
P(1) Ir(1) P(3) C(44) 40.71(9) ? . . . .
P(1) Ir(1) P(3) C(50) 162.73(8) ? . . . .
P(3) Ir(1) P(1) C(3) 93.01(9) ? . . . .
P(3) Ir(1) P(1) C(8) -145.42(9) ? . . . .
P(3) Ir(1) P(1) C(14) -25.94(9) ? . . . .
P(1) Ir(1) Si(1) C(2) -11.04(8) ? . . . .
P(1) Ir(1) Si(1) C(20) -127.18(7) ? . . . .
P(1) Ir(1) Si(1) C(38) 108.65(8) ? . . . .
Si(1) Ir(1) P(1) C(3) 11.10(9) ? . . . .
Si(1) Ir(1) P(1) C(8) 132.68(9) ? . . . .
Si(1) Ir(1) P(1) C(14) -107.85(9) ? . . . .
P(1) Ir(1) C(1) O(1) 164(2) ? . . . .
C(1) Ir(1) P(1) C(3) -167.40(11) ? . . . .
C(1) Ir(1) P(1) C(8) -45.83(12) ? . . . .
C(1) Ir(1) P(1) C(14) 73.65(12) ? . . . .
P(2) Ir(1) P(3) C(39) 56.52(9) ? . . . .
P(2) Ir(1) P(3) C(44) -177.16(8) ? . . . .
P(2) Ir(1) P(3) C(50) -55.15(9) ? . . . .
P(3) Ir(1) P(2) C(21) -36.56(9) ? . . . .
P(3) Ir(1) P(2) C(26) -155.28(9) ? . . . .
P(3) Ir(1) P(2) C(32) 78.22(9) ? . . . .
P(2) Ir(1) Si(1) C(2) 90.02(8) ? . . . .
P(2) Ir(1) Si(1) C(20) -26.12(7) ? . . . .
P(2) Ir(1) Si(1) C(38) -150.28(8) ? . . . .
Si(1) Ir(1) P(2) C(21) 24.16(7) ? . . . .
Si(1) Ir(1) P(2) C(26) -94.57(9) ? . . . .
Si(1) Ir(1) P(2) C(32) 138.93(9) ? . . . .
P(2) Ir(1) C(1) O(1) 63(2) ? . . . .
C(1) Ir(1) P(2) C(21) -150.51(11) ? . . . .
C(1) Ir(1) P(2) C(26) 90.77(12) ? . . . .
C(1) Ir(1) P(2) C(32) -35.74(12) ? . . . .
P(3) Ir(1) Si(1) C(2) -115.46(8) ? . . . .
P(3) Ir(1) Si(1) C(20) 128.40(7) ? . . . .
P(3) Ir(1) Si(1) C(38) 4.23(8) ? . . . .
Si(1) Ir(1) P(3) C(39) -3.72(8) ? . . . .
Si(1) Ir(1) P(3) C(44) 122.60(9) ? . . . .
Si(1) Ir(1) P(3) C(50) -115.39(8) ? . . . .
P(3) Ir(1) C(1) O(1) -91(2) ? . . . .
C(1) Ir(1) P(3) C(39) 170.36(11) ? . . . .
C(1) Ir(1) P(3) C(44) -63.32(12) ? . . . .
C(1) Ir(1) P(3) C(50) 58.69(11) ? . . . .
Si(1) Ir(1) C(1) O(1) -1.2(13) ? . . . .
C(1) Ir(1) Si(1) C(2) 154.5(8) ? . . . .
C(1) Ir(1) Si(1) C(20) 38.4(8) ? . . . .
C(1) Ir(1) Si(1) C(38) -85.8(8) ? . . . .
Ir(1) P(1) C(3) C(2) -8.9(2) ? . . . .
Ir(1) P(1) C(3) C(4) 172.8(2) ? . . . .
Ir(1) P(1) C(8) C(9) 53.5(2) ? . . . .
Ir(1) P(1) C(8) C(13) -130.6(2) ? . . . .
Ir(1) P(1) C(14) C(15) -68.3(2) ? . . . .
Ir(1) P(1) C(14) C(19) 113.9(2) ? . . . .
C(3) P(1) C(8) C(9) 175.8(2) ? . . . .
C(3) P(1) C(8) C(13) -8.3(2) ? . . . .
C(8) P(1) C(3) C(2) -134.5(2) ? . . . .
C(8) P(1) C(3) C(4) 47.2(2) ? . . . .
C(3) P(1) C(14) C(15) 169.7(2) ? . . . .
C(3) P(1) C(14) C(19) -8.0(2) ? . . . .
C(14) P(1) C(3) C(2) 119.7(2) ? . . . .
C(14) P(1) C(3) C(4) -58.7(2) ? . . . .
C(8) P(1) C(14) C(15) 58.2(2) ? . . . .
C(8) P(1) C(14) C(19) -119.5(2) ? . . . .
C(14) P(1) C(8) C(9) -76.2(2) ? . . . .
C(14) P(1) C(8) C(13) 99.7(2) ? . . . .
Ir(1) P(2) C(21) C(20) -17.26(19) ? . . . .
Ir(1) P(2) C(21) C(22) 163.24(17) ? . . . .
Ir(1) P(2) C(26) C(27) -87.4(2) ? . . . .
Ir(1) P(2) C(26) C(31) 87.5(2) ? . . . .
Ir(1) P(2) C(32) C(33) -25.6(2) ? . . . .
Ir(1) P(2) C(32) C(37) 162.05(18) ? . . . .
C(21) P(2) C(26) C(27) 151.3(2) ? . . . .
C(21) P(2) C(26) C(31) -33.8(2) ? . . . .
C(26) P(2) C(21) C(20) 111.65(18) ? . . . .
C(26) P(2) C(21) C(22) -67.8(2) ? . . . .
C(21) P(2) C(32) C(33) 92.2(2) ? . . . .
C(21) P(2) C(32) C(37) -80.1(2) ? . . . .
C(32) P(2) C(21) C(20) -138.99(18) ? . . . .
C(32) P(2) C(21) C(22) 41.5(2) ? . . . .
C(26) P(2) C(32) C(33) -159.7(2) ? . . . .
C(26) P(2) C(32) C(37) 28.0(2) ? . . . .
C(32) P(2) C(26) C(27) 43.2(2) ? . . . .
C(32) P(2) C(26) C(31) -141.9(2) ? . . . .
Ir(1) P(3) C(39) C(38) 2.3(2) ? . . . .
Ir(1) P(3) C(39) C(40) -173.30(18) ? . . . .
Ir(1) P(3) C(44) C(45) 60.8(2) ? . . . .
Ir(1) P(3) C(44) C(49) -119.1(2) ? . . . .
Ir(1) P(3) C(50) C(51) 54.3(2) ? . . . .
Ir(1) P(3) C(50) C(55) -131.82(19) ? . . . .
C(39) P(3) C(44) C(45) -171.08(19) ? . . . .
C(39) P(3) C(44) C(49) 9.0(2) ? . . . .
C(44) P(3) C(39) C(38) -130.43(19) ? . . . .
C(44) P(3) C(39) C(40) 54.0(2) ? . . . .
C(39) P(3) C(50) C(51) -64.1(2) ? . . . .
C(39) P(3) C(50) C(55) 109.8(2) ? . . . .
C(50) P(3) C(39) C(38) 121.6(2) ? . . . .
C(50) P(3) C(39) C(40) -54.0(2) ? . . . .
C(44) P(3) C(50) C(51) -175.1(2) ? . . . .
C(44) P(3) C(50) C(55) -1.2(2) ? . . . .
C(50) P(3) C(44) C(45) -65.5(2) ? . . . .
C(50) P(3) C(44) C(49) 114.6(2) ? . . . .
Ir(1) Si(1) C(2) C(3) 9.8(2) ? . . . .
Ir(1) Si(1) C(2) C(7) -170.2(2) ? . . . .
Ir(1) Si(1) C(20) C(21) 24.75(18) ? . . . .
Ir(1) Si(1) C(20) C(25) -159.09(19) ? . . . .
Ir(1) Si(1) C(38) C(39) -4.4(2) ? . . . .
Ir(1) Si(1) C(38) C(43) 174.12(19) ? . . . .
C(2) Si(1) C(20) C(21) -91.86(18) ? . . . .
C(2) Si(1) C(20) C(25) 84.3(2) ? . . . .
C(20) Si(1) C(2) C(3) 125.7(2) ? . . . .
C(20) Si(1) C(2) C(7) -54.3(2) ? . . . .
C(2) Si(1) C(38) C(39) 114.54(19) ? . . . .
C(2) Si(1) C(38) C(43) -67.0(2) ? . . . .
C(38) Si(1) C(2) C(3) -109.7(2) ? . . . .
C(38) Si(1) C(2) C(7) 70.2(2) ? . . . .
C(20) Si(1) C(38) C(39) -124.63(19) ? . . . .
C(20) Si(1) C(38) C(43) 53.9(2) ? . . . .
C(38) Si(1) C(20) C(21) 146.20(16) ? . . . .
C(38) Si(1) C(20) C(25) -37.6(2) ? . . . .
Si(1) C(2) C(3) P(1) -0.5(2) ? . . . .
Si(1) C(2) C(3) C(4) 177.8(2) ? . . . .
Si(1) C(2) C(7) C(6) 179.4(2) ? . . . .
C(3) C(2) C(7) C(6) -0.7(4) ? . . . .
C(7) C(2) C(3) P(1) 179.5(2) ? . . . .
C(7) C(2) C(3) C(4) -2.1(3) ? . . . .
P(1) C(3) C(4) C(5) -178.7(2) ? . . . .
C(2) C(3) C(4) C(5) 3.0(4) ? . . . .
C(3) C(4) C(5) C(6) -1.0(5) ? . . . .
C(4) C(5) C(6) C(7) -1.8(5) ? . . . .
C(5) C(6) C(7) C(2) 2.7(5) ? . . . .
P(1) C(8) C(9) C(10) 173.3(2) ? . . . .
P(1) C(8) C(13) C(12) -173.4(2) ? . . . .
C(9) C(8) C(13) C(12) 2.4(4) ? . . . .
C(13) C(8) C(9) C(10) -2.9(4) ? . . . .
C(8) C(9) C(10) C(11) 1.2(4) ? . . . .
C(9) C(10) C(11) C(12) 0.9(4) ? . . . .
C(10) C(11) C(12) C(13) -1.4(4) ? . . . .
C(11) C(12) C(13) C(8) -0.4(4) ? . . . .
P(1) C(14) C(15) C(16) -175.7(2) ? . . . .
P(1) C(14) C(19) C(18) 175.3(2) ? . . . .
C(15) C(14) C(19) C(18) -2.4(4) ? . . . .
C(19) C(14) C(15) C(16) 2.2(3) ? . . . .
C(14) C(15) C(16) C(17) -0.4(4) ? . . . .
C(15) C(16) C(17) C(18) -1.1(4) ? . . . .
C(16) C(17) C(18) C(19) 0.8(4) ? . . . .
C(17) C(18) C(19) C(14) 0.9(4) ? . . . .
Si(1) C(20) C(21) P(2) -5.0(2) ? . . . .
Si(1) C(20) C(21) C(22) 174.45(18) ? . . . .
Si(1) C(20) C(25) C(24) -174.88(19) ? . . . .
C(21) C(20) C(25) C(24) 1.2(3) ? . . . .
C(25) C(20) C(21) P(2) 178.45(17) ? . . . .
C(25) C(20) C(21) C(22) -2.0(3) ? . . . .
P(2) C(21) C(22) C(23) -179.00(19) ? . . . .
C(20) C(21) C(22) C(23) 1.5(3) ? . . . .
C(21) C(22) C(23) C(24) -0.1(3) ? . . . .
C(22) C(23) C(24) C(25) -0.8(4) ? . . . .
C(23) C(24) C(25) C(20) 0.3(3) ? . . . .
P(2) C(26) C(27) C(28) 177.3(2) ? . . . .
P(2) C(26) C(31) C(30) -176.0(2) ? . . . .
C(27) C(26) C(31) C(30) -1.0(3) ? . . . .
C(31) C(26) C(27) C(28) 2.4(3) ? . . . .
C(26) C(27) C(28) C(29) -2.5(4) ? . . . .
C(27) C(28) C(29) C(30) 1.1(4) ? . . . .
C(28) C(29) C(30) C(31) 0.3(4) ? . . . .
C(29) C(30) C(31) C(26) -0.3(4) ? . . . .
P(2) C(32) C(33) C(34) -172.6(2) ? . . . .
P(2) C(32) C(37) C(36) 172.1(2) ? . . . .
C(33) C(32) C(37) C(36) -0.4(3) ? . . . .
C(37) C(32) C(33) C(34) 0.0(3) ? . . . .
C(32) C(33) C(34) C(35) 0.6(4) ? . . . .
C(33) C(34) C(35) C(36) -0.8(4) ? . . . .
C(34) C(35) C(36) C(37) 0.4(4) ? . . . .
C(35) C(36) C(37) C(32) 0.2(4) ? . . . .
Si(1) C(38) C(39) P(3) 1.4(2) ? . . . .
Si(1) C(38) C(39) C(40) 176.96(19) ? . . . .
Si(1) C(38) C(43) C(42) -178.0(2) ? . . . .
C(39) C(38) C(43) C(42) 0.5(3) ? . . . .
C(43) C(38) C(39) P(3) -177.21(18) ? . . . .
C(43) C(38) C(39) C(40) -1.6(3) ? . . . .
P(3) C(39) C(40) C(41) 177.5(2) ? . . . .
C(38) C(39) C(40) C(41) 2.1(3) ? . . . .
C(39) C(40) C(41) C(42) -1.3(4) ? . . . .
C(40) C(41) C(42) C(43) 0.1(3) ? . . . .
C(41) C(42) C(43) C(38) 0.3(4) ? . . . .
P(3) C(44) C(45) C(46) 177.29(19) ? . . . .
P(3) C(44) C(49) C(48) -177.5(2) ? . . . .
C(45) C(44) C(49) C(48) 2.6(3) ? . . . .
C(49) C(44) C(45) C(46) -2.8(3) ? . . . .
C(44) C(45) C(46) C(47) 0.7(3) ? . . . .
C(45) C(46) C(47) C(48) 1.5(4) ? . . . .
C(46) C(47) C(48) C(49) -1.7(4) ? . . . .
C(47) C(48) C(49) C(44) -0.4(4) ? . . . .
P(3) C(50) C(51) C(52) 174.4(2) ? . . . .
P(3) C(50) C(55) C(54) -174.4(2) ? . . . .
C(51) C(50) C(55) C(54) -0.5(3) ? . . . .
C(55) C(50) C(51) C(52) 0.2(4) ? . . . .
C(50) C(51) C(52) C(53) -0.0(3) ? . . . .
C(51) C(52) C(53) C(54) 0.1(3) ? . . . .
C(52) C(53) C(54) C(55) -0.4(4) ? . . . .
C(53) C(54) C(55) C(50) 0.6(4) ? . . . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ir(1) O(1) 3.084(2) ? . .
Ir(1) C(2) 3.445(2) ? . .
Ir(1) C(3) 3.470(2) ? . .
Ir(1) C(8) 3.578(2) ? . .
Ir(1) C(20) 3.422(2) ? . .
Ir(1) C(21) 3.395(2) ? . .
Ir(1) C(32) 3.510(2) ? . .
Ir(1) C(38) 3.473(2) ? . .
Ir(1) C(39) 3.447(2) ? . .
Ir(1) C(44) 3.589(2) ? . .
Ir(1) C(50) 3.479(2) ? . .
Cl(1) Cl(2) 2.9136(14) ? . .
Cl(1) C(21) 3.587(2) ? . .
Cl(1) C(22) 3.567(2) ? . .
Cl(1) C(33) 3.455(2) ? . .
Cl(2) Cl(1) 2.9136(14) ? . .
Cl(2) C(18) 3.494(3) ? . 2_555
Cl(2) C(19) 3.481(2) ? . 2_555
P(1) Si(1) 3.1693(8) ? . .
P(1) C(1) 3.401(2) ? . .
P(1) C(2) 2.779(2) ? . .
P(1) C(4) 2.845(2) ? . .
P(1) C(9) 2.769(2) ? . .
P(1) C(13) 2.868(3) ? . .
P(1) C(15) 2.802(2) ? . .
P(1) C(19) 2.835(2) ? . .
P(2) Si(1) 3.0650(9) ? . .
P(2) C(1) 3.200(2) ? . .
P(2) C(20) 2.784(2) ? . .
P(2) C(22) 2.819(2) ? . .
P(2) C(27) 2.803(2) ? . .
P(2) C(31) 2.779(2) ? . .
P(2) C(33) 2.804(2) ? . .
P(2) C(37) 2.821(2) ? . .
P(3) Si(1) 3.1241(8) ? . .
P(3) C(1) 3.206(2) ? . .
P(3) C(38) 2.785(2) ? . .
P(3) C(40) 2.812(2) ? . .
P(3) C(45) 2.754(2) ? . .
P(3) C(49) 2.824(2) ? . .
P(3) C(51) 2.791(2) ? . .
P(3) C(55) 2.844(2) ? . .
Si(1) P(1) 3.1693(8) ? . .
Si(1) P(2) 3.0650(9) ? . .
Si(1) P(3) 3.1241(8) ? . .
Si(1) C(3) 2.840(2) ? . .
Si(1) C(7) 2.875(2) ? . .
Si(1) C(21) 2.773(2) ? . .
Si(1) C(25) 2.934(2) ? . .
Si(1) C(39) 2.809(2) ? . .
Si(1) C(43) 2.926(2) ? . .
F(1) F(2) 2.201(3) ? . .
F(1) F(3) 2.161(4) ? . .
F(1) F(4) 2.118(6) ? . .
F(1) O(1) 3.045(3) ? . 1_655
F(1) C(1) 3.586(3) ? . 1_655
F(1) C(30) 3.587(4) ? . 4_554
F(1) C(45) 3.105(3) ? . 1_655
F(1) C(46) 3.208(4) ? . 1_655
F(2) F(1) 2.201(3) ? . .
F(2) F(3) 2.200(4) ? . .
F(2) F(4) 2.164(5) ? . .
F(2) C(25) 3.400(3) ? . .
F(2) C(36) 3.276(4) ? . 2_545
F(2) C(43) 3.362(3) ? . .
F(3) F(1) 2.161(4) ? . .
F(3) F(2) 2.200(4) ? . .
F(3) F(4) 2.193(6) ? . .
F(3) O(1) 3.330(3) ? . 1_655
F(3) C(18) 3.533(4) ? . 2_555
F(3) C(24) 3.559(4) ? . .
F(4) F(1) 2.118(6) ? . .
F(4) F(2) 2.164(5) ? . .
F(4) F(3) 2.193(6) ? . .
F(4) O(1) 3.570(6) ? . 1_655
F(4) C(9) 3.580(5) ? . 1_655
F(4) C(10) 3.587(5) ? . 1_655
F(4) C(52) 3.554(5) ? . 4_555
F(4) C(53) 3.393(5) ? . 4_555
O(1) Ir(1) 3.084(2) ? . .
O(1) F(1) 3.045(3) ? . 1_455
O(1) F(3) 3.330(3) ? . 1_455
O(1) F(4) 3.570(6) ? . 1_455
O(1) C(33) 3.459(3) ? . .
O(1) B(1) 3.510(4) ? . 1_455
C(1) P(1) 3.401(2) ? . .
C(1) P(2) 3.200(2) ? . .
C(1) P(3) 3.206(2) ? . .
C(1) F(1) 3.586(3) ? . 1_455
C(1) C(9) 3.422(4) ? . .
C(1) C(32) 3.481(3) ? . .
C(1) C(33) 3.289(3) ? . .
C(2) Ir(1) 3.445(2) ? . .
C(2) P(1) 2.779(2) ? . .
C(2) C(4) 2.425(3) ? . .
C(2) C(5) 2.786(3) ? . .
C(2) C(6) 2.422(3) ? . .
C(2) C(20) 3.030(3) ? . .
C(2) C(38) 3.074(3) ? . .
C(3) Ir(1) 3.470(2) ? . .
C(3) Si(1) 2.840(2) ? . .
C(3) C(5) 2.403(3) ? . .
C(3) C(6) 2.783(3) ? . .
C(3) C(7) 2.408(3) ? . .
C(3) C(8) 2.971(3) ? . .
C(3) C(13) 3.258(3) ? . .
C(3) C(14) 2.888(3) ? . .
C(3) C(19) 3.072(3) ? . .
C(4) P(1) 2.845(2) ? . .
C(4) C(2) 2.425(3) ? . .
C(4) C(6) 2.396(4) ? . .
C(4) C(7) 2.769(4) ? . .
C(4) C(8) 3.407(3) ? . .
C(4) C(13) 3.176(4) ? . .
C(4) C(14) 3.393(3) ? . .
C(4) C(19) 3.205(3) ? . .
C(5) C(2) 2.786(3) ? . .
C(5) C(3) 2.403(3) ? . .
C(5) C(7) 2.387(4) ? . .
C(6) C(2) 2.422(3) ? . .
C(6) C(3) 2.783(3) ? . .
C(6) C(4) 2.396(4) ? . .
C(7) Si(1) 2.875(2) ? . .
C(7) C(3) 2.408(3) ? . .
C(7) C(4) 2.769(4) ? . .
C(7) C(5) 2.387(4) ? . .
C(7) C(20) 3.508(3) ? . .
C(7) C(53) 3.578(4) ? . 4_555
C(8) Ir(1) 3.578(2) ? . .
C(8) C(3) 2.971(3) ? . .
C(8) C(4) 3.407(3) ? . .
C(8) C(10) 2.420(4) ? . .
C(8) C(11) 2.799(4) ? . .
C(8) C(12) 2.409(4) ? . .
C(8) C(14) 2.827(3) ? . .
C(8) C(15) 3.254(3) ? . .
C(8) C(26) 3.447(3) ? . .
C(8) C(27) 3.424(3) ? . .
C(9) P(1) 2.769(2) ? . .
C(9) F(4) 3.580(5) ? . 1_455
C(9) C(1) 3.422(4) ? . .
C(9) C(11) 2.392(4) ? . .
C(9) C(12) 2.746(4) ? . .
C(9) C(13) 2.389(4) ? . .
C(9) C(14) 3.412(3) ? . .
C(9) C(15) 3.262(3) ? . .
C(9) C(27) 3.561(3) ? . .
C(10) F(4) 3.587(5) ? . 1_455
C(10) C(8) 2.420(4) ? . .
C(10) C(12) 2.382(4) ? . .
C(10) C(13) 2.768(4) ? . .
C(10) C(47) 3.510(4) ? . 2_455
C(10) C(52) 3.476(4) ? . 4_455
C(11) C(8) 2.799(4) ? . .
C(11) C(9) 2.392(4) ? . .
C(11) C(13) 2.406(4) ? . .
C(11) C(28) 3.556(4) ? . .
C(12) C(8) 2.409(4) ? . .
C(12) C(9) 2.746(4) ? . .
C(12) C(10) 2.382(4) ? . .
C(12) C(28) 3.257(4) ? . .
C(12) C(29) 3.330(4) ? . .
C(13) P(1) 2.868(3) ? . .
C(13) C(3) 3.258(3) ? . .
C(13) C(4) 3.176(4) ? . .
C(13) C(9) 2.389(4) ? . .
C(13) C(10) 2.768(4) ? . .
C(13) C(11) 2.406(4) ? . .
C(13) C(27) 3.514(3) ? . .
C(13) C(28) 3.391(3) ? . .
C(13) C(29) 3.356(4) ? . .
C(13) C(30) 3.462(4) ? . .
C(14) C(3) 2.888(3) ? . .
C(14) C(4) 3.393(3) ? . .
C(14) C(8) 2.827(3) ? . .
C(14) C(9) 3.412(3) ? . .
C(14) C(16) 2.406(4) ? . .
C(14) C(17) 2.790(4) ? . .
C(14) C(18) 2.413(3) ? . .
C(14) C(44) 3.522(3) ? . .
C(15) P(1) 2.802(2) ? . .
C(15) C(8) 3.254(3) ? . .
C(15) C(9) 3.262(3) ? . .
C(15) C(17) 2.407(4) ? . .
C(15) C(18) 2.766(4) ? . .
C(15) C(19) 2.396(3) ? . .
C(15) C(44) 3.492(3) ? . .
C(15) C(45) 3.248(3) ? . .
C(15) C(46) 3.452(3) ? . .
C(15) C(56) 3.533(4) ? . 4_455
C(16) C(14) 2.406(4) ? . .
C(16) C(18) 2.378(4) ? . .
C(16) C(19) 2.755(4) ? . .
C(16) C(46) 3.304(3) ? . .
C(16) C(47) 3.338(4) ? . .
C(16) C(56) 3.583(4) ? . 4_455
C(17) C(14) 2.790(4) ? . .
C(17) C(15) 2.407(4) ? . .
C(17) C(19) 2.396(4) ? . .
C(17) C(47) 3.591(4) ? . .
C(17) C(48) 3.562(4) ? . .
C(18) Cl(2) 3.494(3) ? . 2_545
C(18) F(3) 3.533(4) ? . 2_545
C(18) C(14) 2.413(3) ? . .
C(18) C(15) 2.766(4) ? . .
C(18) C(16) 2.378(4) ? . .
C(19) Cl(2) 3.481(2) ? . 2_545
C(19) P(1) 2.835(2) ? . .
C(19) C(3) 3.072(3) ? . .
C(19) C(4) 3.205(3) ? . .
C(19) C(15) 2.396(3) ? . .
C(19) C(16) 2.755(4) ? . .
C(19) C(17) 2.396(4) ? . .
C(20) Ir(1) 3.422(2) ? . .
C(20) P(2) 2.784(2) ? . .
C(20) C(2) 3.030(3) ? . .
C(20) C(7) 3.508(3) ? . .
C(20) C(22) 2.430(3) ? . .
C(20) C(23) 2.804(3) ? . .
C(20) C(24) 2.419(3) ? . .
C(20) C(38) 3.151(3) ? . .
C(21) Ir(1) 3.395(2) ? . .
C(21) Cl(1) 3.587(2) ? . .
C(21) Si(1) 2.773(2) ? . .
C(21) C(23) 2.413(3) ? . .
C(21) C(24) 2.773(3) ? . .
C(21) C(25) 2.403(3) ? . .
C(21) C(26) 2.864(3) ? . .
C(21) C(31) 3.100(3) ? . .
C(21) C(32) 2.873(3) ? . .
C(21) C(37) 3.569(3) ? . .
C(22) Cl(1) 3.567(2) ? . .
C(22) P(2) 2.819(2) ? . .
C(22) C(20) 2.430(3) ? . .
C(22) C(24) 2.397(3) ? . .
C(22) C(25) 2.775(3) ? . .
C(22) C(26) 3.436(3) ? . .
C(22) C(31) 3.566(3) ? . .
C(22) C(32) 3.203(3) ? . .
C(22) C(37) 3.389(3) ? . .
C(23) C(20) 2.804(3) ? . .
C(23) C(21) 2.413(3) ? . .
C(23) C(25) 2.403(4) ? . .
C(24) F(3) 3.559(4) ? . .
C(24) C(20) 2.419(3) ? . .
C(24) C(21) 2.773(3) ? . .
C(24) C(22) 2.397(3) ? . .
C(24) C(53) 3.572(3) ? . 4_555
C(24) C(54) 3.570(3) ? . 4_555
C(25) Si(1) 2.934(2) ? . .
C(25) F(2) 3.400(3) ? . .
C(25) C(21) 2.403(3) ? . .
C(25) C(22) 2.775(3) ? . .
C(25) C(23) 2.403(4) ? . .
C(25) C(53) 3.561(3) ? . 4_555
C(26) C(8) 3.447(3) ? . .
C(26) C(21) 2.864(3) ? . .
C(26) C(22) 3.436(3) ? . .
C(26) C(28) 2.403(3) ? . .
C(26) C(29) 2.782(3) ? . .
C(26) C(30) 2.411(3) ? . .
C(26) C(32) 2.898(3) ? . .
C(26) C(37) 3.161(3) ? . .
C(27) P(2) 2.803(2) ? . .
C(27) C(8) 3.424(3) ? . .
C(27) C(9) 3.561(3) ? . .
C(27) C(13) 3.514(3) ? . .
C(27) C(29) 2.398(3) ? . .
C(27) C(30) 2.769(3) ? . .
C(27) C(31) 2.400(3) ? . .
C(27) C(32) 3.251(3) ? . .
C(27) C(37) 3.192(4) ? . .
C(28) C(11) 3.556(4) ? . .
C(28) C(12) 3.257(4) ? . .
C(28) C(13) 3.391(3) ? . .
C(28) C(26) 2.403(3) ? . .
C(28) C(29) 3.532(4) ? . 3_566
C(28) C(30) 2.391(4) ? . .
C(28) C(31) 2.766(3) ? . .
C(29) C(12) 3.330(4) ? . .
C(29) C(13) 3.356(4) ? . .
C(29) C(26) 2.782(3) ? . .
C(29) C(27) 2.398(3) ? . .
C(29) C(28) 3.532(4) ? . 3_566
C(29) C(31) 2.404(3) ? . .
C(30) F(1) 3.587(4) ? . 4_455
C(30) C(13) 3.462(4) ? . .
C(30) C(26) 2.411(3) ? . .
C(30) C(27) 2.769(3) ? . .
C(30) C(28) 2.391(4) ? . .
C(31) P(2) 2.779(2) ? . .
C(31) C(21) 3.100(3) ? . .
C(31) C(22) 3.566(3) ? . .
C(31) C(27) 2.400(3) ? . .
C(31) C(28) 2.766(3) ? . .
C(31) C(29) 2.404(3) ? . .
C(32) Ir(1) 3.510(2) ? . .
C(32) C(1) 3.481(3) ? . .
C(32) C(21) 2.873(3) ? . .
C(32) C(22) 3.203(3) ? . .
C(32) C(26) 2.898(3) ? . .
C(32) C(27) 3.251(3) ? . .
C(32) C(34) 2.415(3) ? . .
C(32) C(35) 2.792(3) ? . .
C(32) C(36) 2.418(3) ? . .
C(33) Cl(1) 3.455(2) ? . .
C(33) P(2) 2.804(2) ? . .
C(33) O(1) 3.459(3) ? . .
C(33) C(1) 3.289(3) ? . .
C(33) C(35) 2.400(4) ? . .
C(33) C(36) 2.765(3) ? . .
C(33) C(37) 2.391(3) ? . .
C(34) C(32) 2.415(3) ? . .
C(34) C(36) 2.387(4) ? . .
C(34) C(37) 2.757(4) ? . .
C(35) C(32) 2.792(3) ? . .
C(35) C(33) 2.400(4) ? . .
C(35) C(37) 2.389(4) ? . .
C(36) F(2) 3.276(4) ? . 2_555
C(36) C(32) 2.418(3) ? . .
C(36) C(33) 2.765(3) ? . .
C(36) C(34) 2.387(4) ? . .
C(37) P(2) 2.821(2) ? . .
C(37) C(21) 3.569(3) ? . .
C(37) C(22) 3.389(3) ? . .
C(37) C(26) 3.161(3) ? . .
C(37) C(27) 3.192(4) ? . .
C(37) C(33) 2.391(3) ? . .
C(37) C(34) 2.757(4) ? . .
C(37) C(35) 2.389(4) ? . .
C(38) Ir(1) 3.473(2) ? . .
C(38) P(3) 2.785(2) ? . .
C(38) C(2) 3.074(3) ? . .
C(38) C(20) 3.151(3) ? . .
C(38) C(40) 2.432(3) ? . .
C(38) C(41) 2.803(3) ? . .
C(38) C(42) 2.423(3) ? . .
C(39) Ir(1) 3.447(2) ? . .
C(39) Si(1) 2.809(2) ? . .
C(39) C(41) 2.406(3) ? . .
C(39) C(42) 2.773(3) ? . .
C(39) C(43) 2.402(3) ? . .
C(39) C(44) 2.943(3) ? . .
C(39) C(49) 3.188(3) ? . .
C(39) C(50) 2.822(3) ? . .
C(39) C(51) 3.297(3) ? . .
C(40) P(3) 2.812(2) ? . .
C(40) C(38) 2.432(3) ? . .
C(40) C(42) 2.405(3) ? . .
C(40) C(43) 2.776(3) ? . .
C(40) C(44) 3.395(3) ? . .
C(40) C(49) 3.263(3) ? . .
C(40) C(50) 3.226(3) ? . .
C(41) C(38) 2.803(3) ? . .
C(41) C(39) 2.406(3) ? . .
C(41) C(43) 2.396(3) ? . .
C(42) C(38) 2.423(3) ? . .
C(42) C(39) 2.773(3) ? . .
C(42) C(40) 2.405(3) ? . .
C(43) Si(1) 2.926(2) ? . .
C(43) F(2) 3.362(3) ? . .
C(43) C(39) 2.402(3) ? . .
C(43) C(40) 2.776(3) ? . .
C(43) C(41) 2.396(3) ? . .
C(44) Ir(1) 3.589(2) ? . .
C(44) C(14) 3.522(3) ? . .
C(44) C(15) 3.492(3) ? . .
C(44) C(39) 2.943(3) ? . .
C(44) C(40) 3.395(3) ? . .
C(44) C(46) 2.407(3) ? . .
C(44) C(47) 2.781(3) ? . .
C(44) C(48) 2.405(3) ? . .
C(44) C(50) 2.875(3) ? . .
C(44) C(55) 3.076(3) ? . .
C(45) P(3) 2.754(2) ? . .
C(45) F(1) 3.105(3) ? . 1_455
C(45) C(15) 3.248(3) ? . .
C(45) C(47) 2.396(3) ? . .
C(45) C(48) 2.762(3) ? . .
C(45) C(49) 2.400(3) ? . .
C(45) C(50) 3.358(3) ? . .
C(45) C(55) 3.202(3) ? . .
C(46) F(1) 3.208(4) ? . 1_455
C(46) C(15) 3.452(3) ? . .
C(46) C(16) 3.304(3) ? . .
C(46) C(44) 2.407(3) ? . .
C(46) C(48) 2.389(3) ? . .
C(46) C(49) 2.771(3) ? . .
C(47) C(10) 3.510(4) ? . 2_445
C(47) C(16) 3.338(4) ? . .
C(47) C(17) 3.591(4) ? . .
C(47) C(44) 2.781(3) ? . .
C(47) C(45) 2.396(3) ? . .
C(47) C(49) 2.404(3) ? . .
C(48) C(17) 3.562(4) ? . .
C(48) C(44) 2.405(3) ? . .
C(48) C(45) 2.762(3) ? . .
C(48) C(46) 2.389(3) ? . .
C(49) P(3) 2.824(2) ? . .
C(49) C(39) 3.188(3) ? . .
C(49) C(40) 3.263(3) ? . .
C(49) C(45) 2.400(3) ? . .
C(49) C(46) 2.771(3) ? . .
C(49) C(47) 2.404(3) ? . .
C(50) Ir(1) 3.479(2) ? . .
C(50) C(39) 2.822(3) ? . .
C(50) C(40) 3.226(3) ? . .
C(50) C(44) 2.875(3) ? . .
C(50) C(45) 3.358(3) ? . .
C(50) C(52) 2.409(3) ? . .
C(50) C(53) 2.788(3) ? . .
C(50) C(54) 2.419(3) ? . .
C(51) P(3) 2.791(2) ? . .
C(51) C(39) 3.297(3) ? . .
C(51) C(53) 2.394(3) ? . .
C(51) C(54) 2.759(3) ? . .
C(51) C(55) 2.392(3) ? . .
C(52) F(4) 3.554(5) ? . 4_454
C(52) C(10) 3.476(4) ? . 4_554
C(52) C(50) 2.409(3) ? . .
C(52) C(54) 2.383(4) ? . .
C(52) C(55) 2.765(4) ? . .
C(53) F(4) 3.393(5) ? . 4_454
C(53) C(7) 3.578(4) ? . 4_454
C(53) C(24) 3.572(4) ? . 4_454
C(53) C(25) 3.561(3) ? . 4_454
C(53) C(50) 2.788(3) ? . .
C(53) C(51) 2.394(3) ? . .
C(53) C(55) 2.399(4) ? . .
C(54) C(24) 3.570(3) ? . 4_454
C(54) C(50) 2.419(3) ? . .
C(54) C(51) 2.759(3) ? . .
C(54) C(52) 2.383(4) ? . .
C(55) P(3) 2.844(2) ? . .
C(55) C(44) 3.076(3) ? . .
C(55) C(45) 3.202(3) ? . .
C(55) C(51) 2.392(3) ? . .
C(55) C(52) 2.765(4) ? . .
C(55) C(53) 2.399(4) ? . .
C(56) C(15) 3.533(4) ? . 4_554
C(56) C(16) 3.583(4) ? . 4_554
B(1) O(1) 3.510(4) ? . 1_655
Ir(1) H(6) 3.469 ? . .
Ir(1) H(25) 3.131 ? . .
Ir(1) H(39) 3.434 ? . .
Cl(1) H(25) 3.364 ? . .
Cl(1) H(26) 3.237 ? . 3_565
Cl(1) H(27) 2.983 ? . 3_565
Cl(1) H(39) 3.139 ? . .
Cl(1) H(40) 3.560 ? . .
Cl(1) H(44) 2.237 ? . .
Cl(1) H(45) 2.240 ? . .
Cl(2) H(2) 3.543 ? . 2_555
Cl(2) H(2) 3.046 ? . 4_554
Cl(2) H(3) 3.456 ? . 2_555
Cl(2) H(14) 2.943 ? . 2_555
Cl(2) H(15) 2.922 ? . 2_555
Cl(2) H(44) 2.212 ? . .
Cl(2) H(45) 2.216 ? . .
P(1) H(2) 2.950 ? . .
P(1) H(6) 2.821 ? . .
P(1) H(10) 2.988 ? . .
P(1) H(11) 2.882 ? . .
P(1) H(15) 2.930 ? . .
P(2) H(1) 2.410 ? . .
P(2) H(16) 2.912 ? . .
P(2) H(20) 2.895 ? . .
P(2) H(24) 2.865 ? . .
P(2) H(25) 2.890 ? . .
P(2) H(29) 2.908 ? . .
P(3) H(1) 2.554 ? . .
P(3) H(30) 2.899 ? . .
P(3) H(34) 2.817 ? . .
P(3) H(38) 2.936 ? . .
P(3) H(39) 2.850 ? . .
P(3) H(43) 2.951 ? . .
Si(1) H(1) 2.668 ? . .
Si(1) H(5) 2.964 ? . .
Si(1) H(19) 3.063 ? . .
Si(1) H(24) 3.576 ? . .
Si(1) H(33) 3.039 ? . .
F(1) H(6) 3.593 ? . 1_655
F(1) H(11) 3.095 ? . 1_655
F(1) H(22) 3.063 ? . 4_554
F(1) H(23) 2.945 ? . 4_554
F(1) H(28) 3.524 ? . 2_545
F(1) H(34) 2.483 ? . 1_655
F(1) H(35) 2.706 ? . 1_655
F(2) H(9) 2.795 ? . 4_554
F(2) H(19) 2.504 ? . .
F(2) H(22) 3.053 ? . 4_554
F(2) H(28) 2.420 ? . 2_545
F(2) H(29) 3.401 ? . 2_545
F(2) H(32) 3.486 ? . .
F(2) H(33) 2.591 ? . .
F(2) H(41) 3.379 ? . 4_555
F(3) H(9) 2.987 ? . 4_554
F(3) H(10) 3.124 ? . 4_554
F(3) H(13) 3.240 ? . 2_555
F(3) H(14) 2.786 ? . 2_555
F(3) H(18) 2.811 ? . .
F(3) H(19) 3.259 ? . .
F(4) H(6) 2.970 ? . 1_655
F(4) H(7) 2.983 ? . 1_655
F(4) H(11) 3.356 ? . 1_655
F(4) H(18) 3.472 ? . .
F(4) H(19) 3.552 ? . .
F(4) H(28) 2.916 ? . 2_545
F(4) H(37) 3.528 ? . 2_555
F(4) H(40) 3.089 ? . 4_555
F(4) H(41) 2.769 ? . 4_555
O(1) H(1) 3.417 ? . .
O(1) H(3) 3.413 ? . 4_454
O(1) H(6) 2.870 ? . .
O(1) H(13) 2.700 ? . 2_455
O(1) H(25) 3.025 ? . .
O(1) H(34) 3.069 ? . .
C(1) H(1) 2.521 ? . .
C(1) H(6) 2.652 ? . .
C(1) H(11) 3.520 ? . .
C(1) H(25) 2.760 ? . .
C(1) H(34) 2.924 ? . .
C(2) H(2) 3.281 ? . .
C(2) H(4) 3.277 ? . .
C(2) H(5) 2.041 ? . .
C(2) H(15) 3.399 ? . .
C(2) H(24) 3.082 ? . .
C(2) H(33) 3.576 ? . .
C(3) H(2) 2.044 ? . .
C(3) H(3) 3.262 ? . .
C(3) H(5) 3.268 ? . .
C(3) H(10) 2.804 ? . .
C(3) H(15) 2.585 ? . .
C(3) H(24) 3.368 ? . .
C(4) H(3) 2.027 ? . .
C(4) H(4) 3.252 ? . .
C(4) H(10) 2.463 ? . .
C(4) H(15) 2.612 ? . .
C(5) H(2) 2.030 ? . .
C(5) H(4) 2.029 ? . .
C(5) H(5) 3.242 ? . .
C(5) H(10) 3.430 ? . .
C(5) H(15) 3.464 ? . .
C(6) H(2) 3.253 ? . .
C(6) H(3) 2.017 ? . .
C(6) H(5) 2.028 ? . .
C(6) H(26) 3.366 ? . 4_555
C(7) H(3) 3.241 ? . .
C(7) H(4) 2.035 ? . .
C(7) H(24) 3.429 ? . .
C(7) H(33) 3.394 ? . .
C(7) H(41) 3.412 ? . 4_555
C(8) H(2) 3.130 ? . .
C(8) H(6) 2.035 ? . .
C(8) H(7) 3.275 ? . .
C(8) H(9) 3.262 ? . .
C(8) H(10) 2.038 ? . .
C(8) H(11) 3.054 ? . .
C(8) H(44) 2.953 ? . 4_455
C(9) H(7) 2.031 ? . .
C(9) H(8) 3.251 ? . .
C(9) H(10) 3.250 ? . .
C(9) H(11) 2.698 ? . .
C(9) H(20) 3.427 ? . .
C(9) H(36) 3.374 ? . 2_455
C(9) H(44) 2.934 ? . 4_455
C(10) H(6) 2.023 ? . .
C(10) H(8) 2.033 ? . .
C(10) H(9) 3.240 ? . .
C(10) H(36) 2.766 ? . 2_455
C(10) H(37) 3.348 ? . 2_455
C(10) H(40) 3.098 ? . 4_455
C(10) H(44) 2.872 ? . 4_455
C(11) H(6) 3.246 ? . .
C(11) H(7) 2.027 ? . .
C(11) H(9) 2.027 ? . .
C(11) H(10) 3.261 ? . .
C(11) H(21) 3.351 ? . .
C(11) H(36) 3.276 ? . 2_455
C(11) H(39) 3.333 ? . 4_455
C(11) H(44) 2.833 ? . 4_455
C(12) H(7) 3.241 ? . .
C(12) H(8) 2.036 ? . .
C(12) H(10) 2.033 ? . .
C(12) H(21) 3.346 ? . .
C(12) H(22) 3.469 ? . .
C(12) H(44) 2.866 ? . 4_455
C(13) H(2) 2.753 ? . .
C(13) H(6) 3.248 ? . .
C(13) H(8) 3.264 ? . .
C(13) H(9) 2.025 ? . .
C(13) H(44) 2.931 ? . 4_455
C(14) H(2) 3.176 ? . .
C(14) H(6) 3.356 ? . .
C(14) H(11) 2.043 ? . .
C(14) H(12) 3.261 ? . .
C(14) H(14) 3.268 ? . .
C(14) H(15) 2.035 ? . .
C(14) H(44) 3.573 ? . 4_455
C(14) H(45) 3.535 ? . 4_455
C(15) H(6) 3.001 ? . .
C(15) H(12) 2.027 ? . .
C(15) H(13) 3.260 ? . .
C(15) H(15) 3.256 ? . .
C(15) H(34) 3.461 ? . .
C(15) H(44) 3.303 ? . 4_455
C(15) H(45) 3.000 ? . 4_455
C(16) H(11) 2.032 ? . .
C(16) H(13) 2.030 ? . .
C(16) H(14) 3.236 ? . .
C(16) H(35) 3.563 ? . .
C(16) H(45) 2.777 ? . 4_455
C(17) H(3) 3.060 ? . 3_556
C(17) H(11) 3.261 ? . .
C(17) H(12) 2.031 ? . .
C(17) H(14) 2.017 ? . .
C(17) H(15) 3.250 ? . .
C(17) H(45) 3.152 ? . 4_455
C(18) H(3) 3.413 ? . 3_556
C(18) H(12) 3.235 ? . .
C(18) H(13) 2.028 ? . .
C(18) H(15) 2.037 ? . .
C(18) H(17) 3.513 ? . 2_545
C(18) H(18) 2.930 ? . 2_545
C(19) H(2) 3.003 ? . .
C(19) H(11) 3.257 ? . .
C(19) H(13) 3.259 ? . .
C(19) H(14) 2.037 ? . .
C(19) H(17) 3.077 ? . 2_545
C(19) H(18) 3.483 ? . 2_545
C(20) H(1) 3.065 ? . .
C(20) H(5) 3.255 ? . .
C(20) H(16) 3.285 ? . .
C(20) H(18) 3.274 ? . .
C(20) H(19) 2.040 ? . .
C(20) H(24) 3.102 ? . .
C(20) H(33) 3.498 ? . .
C(20) H(42) 3.420 ? . 4_555
C(21) H(1) 2.983 ? . .
C(21) H(16) 2.045 ? . .
C(21) H(17) 3.273 ? . .
C(21) H(19) 3.262 ? . .
C(21) H(24) 2.674 ? . .
C(21) H(29) 3.569 ? . .
C(21) H(42) 3.421 ? . 4_555
C(22) H(17) 2.039 ? . .
C(22) H(18) 3.253 ? . .
C(22) H(24) 3.205 ? . .
C(22) H(29) 3.280 ? . .
C(22) H(42) 3.182 ? . 4_555
C(23) H(15) 3.268 ? . 2_555
C(23) H(16) 2.037 ? . .
C(23) H(18) 2.029 ? . .
C(23) H(19) 3.258 ? . .
C(23) H(38) 3.272 ? . 2_555
C(23) H(42) 2.943 ? . 4_555
C(24) H(14) 3.109 ? . 2_555
C(24) H(16) 3.256 ? . .
C(24) H(17) 2.034 ? . .
C(24) H(19) 2.029 ? . .
C(24) H(41) 2.955 ? . 4_555
C(24) H(42) 2.954 ? . 4_555
C(25) H(5) 3.274 ? . .
C(25) H(9) 3.443 ? . 4_554
C(25) H(17) 3.259 ? . .
C(25) H(18) 2.031 ? . .
C(25) H(33) 3.212 ? . .
C(25) H(41) 2.814 ? . 4_555
C(25) H(42) 3.191 ? . 4_555
C(26) H(16) 3.287 ? . .
C(26) H(20) 2.035 ? . .
C(26) H(21) 3.259 ? . .
C(26) H(23) 3.269 ? . .
C(26) H(24) 2.041 ? . .
C(26) H(29) 2.705 ? . .
C(26) H(32) 3.368 ? . 2_555
C(27) H(21) 2.028 ? . .
C(27) H(22) 3.258 ? . .
C(27) H(24) 3.261 ? . .
C(27) H(29) 2.675 ? . .
C(27) H(32) 3.388 ? . 2_555
C(27) H(35) 3.506 ? . 2_455
C(27) H(36) 3.097 ? . 2_455
C(28) H(9) 3.482 ? . .
C(28) H(20) 2.033 ? . .
C(28) H(21) 3.430 ? . 3_566
C(28) H(22) 2.037 ? . .
C(28) H(22) 3.186 ? . 3_566
C(28) H(23) 3.248 ? . .
C(28) H(29) 3.599 ? . .
C(28) H(32) 3.442 ? . 2_555
C(28) H(32) 3.515 ? . 4_455
C(28) H(35) 3.435 ? . 2_455
C(28) H(36) 3.285 ? . 2_455
C(29) H(9) 3.259 ? . .
C(29) H(10) 3.304 ? . .
C(29) H(20) 3.256 ? . .
C(29) H(21) 2.028 ? . .
C(29) H(21) 3.079 ? . 3_566
C(29) H(23) 2.030 ? . .
C(29) H(24) 3.258 ? . .
C(29) H(32) 3.523 ? . 2_555
C(29) H(32) 3.566 ? . 4_455
C(29) H(35) 3.260 ? . 4_555
C(30) H(10) 3.108 ? . .
C(30) H(21) 3.248 ? . .
C(30) H(22) 2.027 ? . .
C(30) H(24) 2.037 ? . .
C(30) H(31) 3.079 ? . 2_555
C(30) H(32) 3.525 ? . 2_555
C(30) H(35) 3.355 ? . 4_555
C(31) H(10) 3.342 ? . .
C(31) H(16) 3.595 ? . .
C(31) H(20) 3.257 ? . .
C(31) H(22) 3.259 ? . .
C(31) H(23) 2.041 ? . .
C(31) H(31) 3.436 ? . 2_555
C(31) H(32) 3.445 ? . 2_555
C(31) H(42) 3.403 ? . 4_555
C(32) H(1) 3.009 ? . .
C(32) H(16) 2.867 ? . .
C(32) H(20) 2.899 ? . .
C(32) H(25) 2.038 ? . .
C(32) H(26) 3.271 ? . .
C(32) H(28) 3.272 ? . .
C(32) H(29) 2.035 ? . .
C(33) H(1) 2.781 ? . .
C(33) H(26) 2.036 ? . .
C(33) H(27) 3.256 ? . .
C(33) H(29) 3.249 ? . .
C(34) H(4) 3.390 ? . 4_454
C(34) H(12) 3.405 ? . 2_455
C(34) H(25) 2.033 ? . .
C(34) H(26) 3.191 ? . 3_565
C(34) H(27) 2.028 ? . .
C(34) H(28) 3.245 ? . .
C(34) H(45) 3.285 ? . 3_565
C(35) H(12) 3.074 ? . 2_455
C(35) H(25) 3.254 ? . .
C(35) H(26) 2.028 ? . .
C(35) H(26) 3.464 ? . 3_565
C(35) H(28) 2.027 ? . .
C(35) H(29) 3.245 ? . .
C(35) H(40) 3.202 ? . 3_565
C(35) H(45) 3.117 ? . 3_565
C(36) H(5) 3.515 ? . 2_555
C(36) H(12) 3.026 ? . 2_455
C(36) H(16) 3.570 ? . .
C(36) H(26) 3.244 ? . .
C(36) H(27) 2.031 ? . .
C(36) H(29) 2.026 ? . .
C(36) H(33) 3.469 ? . 2_555
C(37) H(12) 3.326 ? . 2_455
C(37) H(16) 2.690 ? . .
C(37) H(20) 2.857 ? . .
C(37) H(25) 3.253 ? . .
C(37) H(27) 3.249 ? . .
C(37) H(28) 2.028 ? . .
C(37) H(32) 3.406 ? . 2_555
C(37) H(33) 3.462 ? . 2_555
C(38) H(1) 3.475 ? . .
C(38) H(5) 3.554 ? . .
C(38) H(8) 3.196 ? . 4_554
C(38) H(19) 3.302 ? . .
C(38) H(30) 3.285 ? . .
C(38) H(32) 3.275 ? . .
C(38) H(33) 2.045 ? . .
C(38) H(39) 3.534 ? . .
C(39) H(1) 3.431 ? . .
C(39) H(8) 3.197 ? . 4_554
C(39) H(30) 2.042 ? . .
C(39) H(31) 3.264 ? . .
C(39) H(33) 3.261 ? . .
C(39) H(38) 2.727 ? . .
C(39) H(39) 3.137 ? . .
C(40) H(8) 3.157 ? . 4_554
C(40) H(31) 2.036 ? . .
C(40) H(32) 3.265 ? . .
C(40) H(38) 2.679 ? . .
C(40) H(43) 3.226 ? . 3_555
C(41) H(8) 3.138 ? . 4_554
C(41) H(21) 3.382 ? . 4_554
C(41) H(30) 2.043 ? . .
C(41) H(32) 2.039 ? . .
C(41) H(33) 3.251 ? . .
C(41) H(43) 3.089 ? . 3_555
C(42) H(8) 3.137 ? . 4_554
C(42) H(9) 3.586 ? . 4_554
C(42) H(16) 3.052 ? . 2_545
C(42) H(21) 3.259 ? . 4_554
C(42) H(29) 3.100 ? . 2_545
C(42) H(30) 3.266 ? . .
C(42) H(31) 2.038 ? . .
C(42) H(33) 2.021 ? . .
C(43) H(5) 3.424 ? . .
C(43) H(8) 3.157 ? . 4_554
C(43) H(9) 3.402 ? . 4_554
C(43) H(16) 3.122 ? . 2_545
C(43) H(19) 3.023 ? . .
C(43) H(29) 3.333 ? . 2_545
C(43) H(31) 3.254 ? . .
C(43) H(32) 2.021 ? . .
C(44) H(30) 3.122 ? . .
C(44) H(34) 2.040 ? . .
C(44) H(35) 3.265 ? . .
C(44) H(37) 3.260 ? . .
C(44) H(38) 2.034 ? . .
C(44) H(43) 2.596 ? . .
C(45) H(11) 3.105 ? . .
C(45) H(23) 3.220 ? . 4_454
C(45) H(31) 3.294 ? . 3_555
C(45) H(35) 2.030 ? . .
C(45) H(36) 3.252 ? . .
C(45) H(38) 3.259 ? . .
C(45) H(43) 2.538 ? . .
C(46) H(11) 3.426 ? . .
C(46) H(12) 3.161 ? . .
C(46) H(20) 3.444 ? . 2_445
C(46) H(21) 3.326 ? . 2_445
C(46) H(22) 3.571 ? . 4_454
C(46) H(23) 3.299 ? . 4_454
C(46) H(31) 2.927 ? . 3_555
C(46) H(34) 2.028 ? . .
C(46) H(36) 2.033 ? . .
C(46) H(37) 3.247 ? . .
C(46) H(43) 3.299 ? . .
C(47) H(7) 3.120 ? . 2_445
C(47) H(12) 3.304 ? . .
C(47) H(20) 3.174 ? . 2_445
C(47) H(21) 3.330 ? . 2_445
C(47) H(31) 3.177 ? . 3_555
C(47) H(34) 3.253 ? . .
C(47) H(35) 2.031 ? . .
C(47) H(37) 2.025 ? . .
C(47) H(38) 3.261 ? . .
C(48) H(7) 3.099 ? . 2_445
C(48) H(30) 3.405 ? . 3_555
C(48) H(35) 3.245 ? . .
C(48) H(36) 2.030 ? . .
C(48) H(38) 2.044 ? . .
C(49) H(17) 3.482 ? . 2_545
C(49) H(30) 2.972 ? . .
C(49) H(30) 3.387 ? . 3_555
C(49) H(34) 3.257 ? . .
C(49) H(36) 3.263 ? . .
C(49) H(37) 2.037 ? . .
C(49) H(43) 3.431 ? . .
C(50) H(1) 2.891 ? . .
C(50) H(30) 2.988 ? . .
C(50) H(34) 3.186 ? . .
C(50) H(39) 2.030 ? . .
C(50) H(40) 3.263 ? . .
C(50) H(42) 3.275 ? . .
C(50) H(43) 2.040 ? . .
C(51) H(1) 2.687 ? . .
C(51) H(7) 3.334 ? . 4_554
C(51) H(8) 3.121 ? . 4_554
C(51) H(25) 3.426 ? . .
C(51) H(40) 2.025 ? . .
C(51) H(41) 3.254 ? . .
C(51) H(43) 3.254 ? . .
C(52) H(4) 3.530 ? . 4_454
C(52) H(7) 2.804 ? . 4_554
C(52) H(8) 3.567 ? . 4_554
C(52) H(27) 3.138 ? . 3_565
C(52) H(37) 3.346 ? . 3_555
C(52) H(39) 2.027 ? . .
C(52) H(41) 2.038 ? . .
C(52) H(42) 3.240 ? . .
C(53) H(5) 3.001 ? . 4_454
C(53) H(7) 3.426 ? . 4_554
C(53) H(18) 3.574 ? . 4_454
C(53) H(19) 3.562 ? . 4_454
C(53) H(37) 2.975 ? . 3_555
C(53) H(39) 3.252 ? . .
C(53) H(40) 2.035 ? . .
C(53) H(42) 2.015 ? . .
C(53) H(43) 3.253 ? . .
C(54) H(5) 3.554 ? . 4_454
C(54) H(24) 3.218 ? . 4_454
C(54) H(37) 3.221 ? . 3_555
C(54) H(38) 3.281 ? . 3_555
C(54) H(40) 3.240 ? . .
C(54) H(41) 2.014 ? . .
C(54) H(43) 2.045 ? . .
C(55) H(23) 3.553 ? . 4_454
C(55) H(30) 3.253 ? . .
C(55) H(30) 3.384 ? . 3_555
C(55) H(31) 3.358 ? . 3_555
C(55) H(34) 3.093 ? . .
C(55) H(39) 3.248 ? . .
C(55) H(41) 3.256 ? . .
C(55) H(42) 2.047 ? . .
C(56) H(27) 3.211 ? . 3_565
B(1) H(9) 3.414 ? . 4_554
B(1) H(18) 3.472 ? . .
B(1) H(19) 3.267 ? . .
B(1) H(22) 3.494 ? . 4_554
B(1) H(28) 3.108 ? . 2_545
B(1) H(41) 3.529 ? . 4_555
H(1) P(2) 2.410 ? . .
H(1) P(3) 2.554 ? . .
H(1) Si(1) 2.668 ? . .
H(1) O(1) 3.417 ? . .
H(1) C(1) 2.521 ? . .
H(1) C(20) 3.065 ? . .
H(1) C(21) 2.983 ? . .
H(1) C(32) 3.009 ? . .
H(1) C(33) 2.781 ? . .
H(1) C(38) 3.475 ? . .
H(1) C(39) 3.431 ? . .
H(1) C(50) 2.891 ? . .
H(1) C(51) 2.687 ? . .
H(1) H(25) 2.088 ? . .
H(1) H(39) 2.121 ? . .
H(2) Cl(2) 3.543 ? . 2_545
H(2) Cl(2) 3.046 ? . 4_455
H(2) P(1) 2.950 ? . .
H(2) C(2) 3.281 ? . .
H(2) C(3) 2.044 ? . .
H(2) C(5) 2.030 ? . .
H(2) C(6) 3.253 ? . .
H(2) C(8) 3.130 ? . .
H(2) C(13) 2.753 ? . .
H(2) C(14) 3.176 ? . .
H(2) C(19) 3.003 ? . .
H(2) H(3) 2.332 ? . .
H(2) H(10) 2.118 ? . .
H(2) H(14) 3.221 ? . 3_556
H(2) H(15) 2.614 ? . .
H(3) Cl(2) 3.456 ? . 2_545
H(3) O(1) 3.413 ? . 4_555
H(3) C(3) 3.262 ? . .
H(3) C(4) 2.027 ? . .
H(3) C(6) 2.017 ? . .
H(3) C(7) 3.241 ? . .
H(3) C(17) 3.060 ? . 3_556
H(3) C(18) 3.413 ? . 3_556
H(3) H(2) 2.332 ? . .
H(3) H(4) 2.317 ? . .
H(3) H(13) 2.691 ? . 3_556
H(3) H(14) 3.328 ? . 3_556
H(3) H(26) 3.359 ? . 4_555
H(3) H(45) 3.209 ? . 2_545
H(4) C(2) 3.277 ? . .
H(4) C(4) 3.252 ? . .
H(4) C(5) 2.029 ? . .
H(4) C(7) 2.035 ? . .
H(4) C(34) 3.390 ? . 4_555
H(4) C(52) 3.530 ? . 4_555
H(4) H(3) 2.317 ? . .
H(4) H(5) 2.329 ? . .
H(4) H(25) 3.207 ? . 4_555
H(4) H(26) 2.632 ? . 4_555
H(4) H(27) 3.444 ? . 2_545
H(5) Si(1) 2.964 ? . .
H(5) C(2) 2.041 ? . .
H(5) C(3) 3.268 ? . .
H(5) C(5) 3.242 ? . .
H(5) C(6) 2.028 ? . .
H(5) C(20) 3.255 ? . .
H(5) C(25) 3.274 ? . .
H(5) C(36) 3.515 ? . 2_545
H(5) C(38) 3.554 ? . .
H(5) C(43) 3.424 ? . .
H(5) C(53) 3.001 ? . 4_555
H(5) C(54) 3.554 ? . 4_555
H(5) H(4) 2.329 ? . .
H(5) H(19) 2.989 ? . .
H(5) H(28) 3.121 ? . 2_545
H(5) H(33) 2.782 ? . .
H(5) H(41) 2.662 ? . 4_555
H(6) Ir(1) 3.469 ? . .
H(6) P(1) 2.821 ? . .
H(6) F(1) 3.593 ? . 1_455
H(6) F(4) 2.970 ? . 1_455
H(6) O(1) 2.870 ? . .
H(6) C(1) 2.652 ? . .
H(6) C(8) 2.035 ? . .
H(6) C(10) 2.023 ? . .
H(6) C(11) 3.246 ? . .
H(6) C(13) 3.248 ? . .
H(6) C(14) 3.356 ? . .
H(6) C(15) 3.001 ? . .
H(6) H(7) 2.324 ? . .
H(6) H(11) 2.250 ? . .
H(6) H(36) 3.555 ? . 2_455
H(6) H(44) 3.520 ? . 4_455
H(7) F(4) 2.983 ? . 1_455
H(7) C(8) 3.275 ? . .
H(7) C(9) 2.031 ? . .
H(7) C(11) 2.027 ? . .
H(7) C(12) 3.241 ? . .
H(7) C(47) 3.120 ? . 2_455
H(7) C(48) 3.099 ? . 2_455
H(7) C(51) 3.334 ? . 4_455
H(7) C(52) 2.804 ? . 4_455
H(7) C(53) 3.426 ? . 4_455
H(7) H(6) 2.324 ? . .
H(7) H(8) 2.331 ? . .
H(7) H(36) 2.555 ? . 2_455
H(7) H(37) 2.512 ? . 2_455
H(7) H(39) 3.454 ? . 4_455
H(7) H(40) 2.553 ? . 4_455
H(7) H(44) 3.411 ? . 4_455
H(8) C(9) 3.251 ? . .
H(8) C(10) 2.033 ? . .
H(8) C(12) 2.036 ? . .
H(8) C(13) 3.264 ? . .
H(8) C(38) 3.196 ? . 4_455
H(8) C(39) 3.197 ? . 4_455
H(8) C(40) 3.157 ? . 4_455
H(8) C(41) 3.138 ? . 4_455
H(8) C(42) 3.137 ? . 4_455
H(8) C(43) 3.157 ? . 4_455
H(8) C(51) 3.121 ? . 4_455
H(8) C(52) 3.567 ? . 4_455
H(8) H(7) 2.331 ? . .
H(8) H(9) 2.334 ? . .
H(8) H(21) 3.541 ? . .
H(8) H(36) 3.424 ? . 2_455
H(8) H(39) 2.737 ? . 4_455
H(8) H(40) 3.549 ? . 4_455
H(8) H(44) 3.360 ? . 4_455
H(9) F(2) 2.795 ? . 4_455
H(9) F(3) 2.987 ? . 4_455
H(9) C(8) 3.262 ? . .
H(9) C(10) 3.240 ? . .
H(9) C(11) 2.027 ? . .
H(9) C(13) 2.025 ? . .
H(9) C(25) 3.443 ? . 4_455
H(9) C(28) 3.482 ? . .
H(9) C(29) 3.259 ? . .
H(9) C(42) 3.586 ? . 4_455
H(9) C(43) 3.402 ? . 4_455
H(9) B(1) 3.414 ? . 4_455
H(9) H(8) 2.334 ? . .
H(9) H(10) 2.325 ? . .
H(9) H(19) 2.882 ? . 4_455
H(9) H(21) 3.518 ? . .
H(9) H(22) 3.142 ? . .
H(9) H(33) 3.296 ? . 4_455
H(9) H(44) 3.415 ? . 4_455
H(10) P(1) 2.988 ? . .
H(10) F(3) 3.124 ? . 4_455
H(10) C(3) 2.804 ? . .
H(10) C(4) 2.463 ? . .
H(10) C(5) 3.430 ? . .
H(10) C(8) 2.038 ? . .
H(10) C(9) 3.250 ? . .
H(10) C(11) 3.261 ? . .
H(10) C(12) 2.033 ? . .
H(10) C(29) 3.304 ? . .
H(10) C(30) 3.108 ? . .
H(10) C(31) 3.342 ? . .
H(10) H(2) 2.118 ? . .
H(10) H(9) 2.325 ? . .
H(10) H(23) 3.358 ? . .
H(10) H(44) 3.509 ? . 4_455
H(11) P(1) 2.882 ? . .
H(11) F(1) 3.095 ? . 1_455
H(11) F(4) 3.356 ? . 1_455
H(11) C(1) 3.520 ? . .
H(11) C(8) 3.054 ? . .
H(11) C(9) 2.698 ? . .
H(11) C(14) 2.043 ? . .
H(11) C(16) 2.032 ? . .
H(11) C(17) 3.261 ? . .
H(11) C(19) 3.257 ? . .
H(11) C(45) 3.105 ? . .
H(11) C(46) 3.426 ? . .
H(11) H(6) 2.250 ? . .
H(11) H(12) 2.324 ? . .
H(11) H(34) 3.059 ? . .
H(11) H(44) 3.355 ? . 4_455
H(11) H(45) 3.316 ? . 4_455
H(12) C(14) 3.261 ? . .
H(12) C(15) 2.027 ? . .
H(12) C(17) 2.031 ? . .
H(12) C(18) 3.235 ? . .
H(12) C(34) 3.405 ? . 2_445
H(12) C(35) 3.074 ? . 2_445
H(12) C(36) 3.026 ? . 2_445
H(12) C(37) 3.326 ? . 2_445
H(12) C(46) 3.161 ? . .
H(12) C(47) 3.304 ? . .
H(12) H(11) 2.324 ? . .
H(12) H(13) 2.327 ? . .
H(12) H(20) 3.578 ? . 2_445
H(12) H(27) 3.426 ? . 2_445
H(12) H(28) 3.339 ? . 2_445
H(12) H(35) 3.171 ? . .
H(12) H(36) 3.427 ? . .
H(12) H(45) 2.976 ? . 4_455
H(13) F(3) 3.240 ? . 2_545
H(13) O(1) 2.700 ? . 2_445
H(13) C(15) 3.260 ? . .
H(13) C(16) 2.030 ? . .
H(13) C(18) 2.028 ? . .
H(13) C(19) 3.259 ? . .
H(13) H(3) 2.691 ? . 3_556
H(13) H(12) 2.327 ? . .
H(13) H(14) 2.327 ? . .
H(13) H(45) 3.540 ? . 4_455
H(14) Cl(2) 2.943 ? . 2_545
H(14) F(3) 2.786 ? . 2_545
H(14) C(14) 3.268 ? . .
H(14) C(16) 3.236 ? . .
H(14) C(17) 2.017 ? . .
H(14) C(19) 2.037 ? . .
H(14) C(24) 3.109 ? . 2_545
H(14) H(2) 3.221 ? . 3_556
H(14) H(3) 3.328 ? . 3_556
H(14) H(13) 2.327 ? . .
H(14) H(15) 2.336 ? . .
H(14) H(17) 3.374 ? . 2_545
H(14) H(18) 2.319 ? . 2_545
H(15) Cl(2) 2.922 ? . 2_545
H(15) P(1) 2.930 ? . .
H(15) C(2) 3.399 ? . .
H(15) C(3) 2.585 ? . .
H(15) C(4) 2.612 ? . .
H(15) C(5) 3.464 ? . .
H(15) C(14) 2.035 ? . .
H(15) C(15) 3.256 ? . .
H(15) C(17) 3.250 ? . .
H(15) C(18) 2.037 ? . .
H(15) C(23) 3.268 ? . 2_545
H(15) H(2) 2.614 ? . .
H(15) H(14) 2.336 ? . .
H(15) H(17) 2.552 ? . 2_545
H(15) H(18) 3.361 ? . 2_545
H(16) P(2) 2.912 ? . .
H(16) C(20) 3.285 ? . .
H(16) C(21) 2.045 ? . .
H(16) C(23) 2.037 ? . .
H(16) C(24) 3.256 ? . .
H(16) C(26) 3.287 ? . .
H(16) C(31) 3.595 ? . .
H(16) C(32) 2.867 ? . .
H(16) C(36) 3.570 ? . .
H(16) C(37) 2.690 ? . .
H(16) C(42) 3.052 ? . 2_555
H(16) C(43) 3.122 ? . 2_555
H(16) H(17) 2.343 ? . .
H(16) H(24) 3.469 ? . .
H(16) H(29) 2.501 ? . .
H(16) H(32) 3.105 ? . 2_555
H(16) H(33) 3.230 ? . 2_555
H(17) C(18) 3.513 ? . 2_555
H(17) C(19) 3.077 ? . 2_555
H(17) C(21) 3.273 ? . .
H(17) C(22) 2.039 ? . .
H(17) C(24) 2.034 ? . .
H(17) C(25) 3.259 ? . .
H(17) C(49) 3.482 ? . 2_555
H(17) H(14) 3.374 ? . 2_555
H(17) H(15) 2.552 ? . 2_555
H(17) H(16) 2.343 ? . .
H(17) H(18) 2.329 ? . .
H(17) H(38) 2.743 ? . 2_555
H(17) H(42) 3.340 ? . 4_555
H(18) F(3) 2.811 ? . .
H(18) F(4) 3.472 ? . .
H(18) C(18) 2.930 ? . 2_555
H(18) C(19) 3.483 ? . 2_555
H(18) C(20) 3.274 ? . .
H(18) C(22) 3.253 ? . .
H(18) C(23) 2.029 ? . .
H(18) C(25) 2.031 ? . .
H(18) C(53) 3.574 ? . 4_555
H(18) B(1) 3.472 ? . .
H(18) H(14) 2.319 ? . 2_555
H(18) H(15) 3.361 ? . 2_555
H(18) H(17) 2.329 ? . .
H(18) H(19) 2.328 ? . .
H(18) H(37) 3.338 ? . 2_555
H(18) H(38) 3.540 ? . 2_555
H(18) H(41) 2.923 ? . 4_555
H(18) H(42) 3.356 ? . 4_555
H(19) Si(1) 3.063 ? . .
H(19) F(2) 2.504 ? . .
H(19) F(3) 3.259 ? . .
H(19) F(4) 3.552 ? . .
H(19) C(20) 2.040 ? . .
H(19) C(21) 3.262 ? . .
H(19) C(23) 3.258 ? . .
H(19) C(24) 2.029 ? . .
H(19) C(38) 3.302 ? . .
H(19) C(43) 3.023 ? . .
H(19) C(53) 3.562 ? . 4_555
H(19) B(1) 3.267 ? . .
H(19) H(5) 2.989 ? . .
H(19) H(9) 2.882 ? . 4_554
H(19) H(18) 2.328 ? . .
H(19) H(33) 2.432 ? . .
H(19) H(41) 2.683 ? . 4_555
H(20) P(2) 2.895 ? . .
H(20) C(9) 3.427 ? . .
H(20) C(26) 2.035 ? . .
H(20) C(28) 2.033 ? . .
H(20) C(29) 3.256 ? . .
H(20) C(31) 3.257 ? . .
H(20) C(32) 2.899 ? . .
H(20) C(37) 2.857 ? . .
H(20) C(46) 3.444 ? . 2_455
H(20) C(47) 3.174 ? . 2_455
H(20) H(12) 3.578 ? . 2_455
H(20) H(21) 2.331 ? . .
H(20) H(29) 2.560 ? . .
H(20) H(35) 2.979 ? . 2_455
H(20) H(36) 2.433 ? . 2_455
H(21) C(11) 3.351 ? . .
H(21) C(12) 3.346 ? . .
H(21) C(26) 3.259 ? . .
H(21) C(27) 2.028 ? . .
H(21) C(28) 3.430 ? . 3_566
H(21) C(29) 2.028 ? . .
H(21) C(29) 3.079 ? . 3_566
H(21) C(30) 3.248 ? . .
H(21) C(41) 3.382 ? . 4_455
H(21) C(42) 3.259 ? . 4_455
H(21) C(46) 3.326 ? . 2_455
H(21) C(47) 3.330 ? . 2_455
H(21) H(8) 3.541 ? . .
H(21) H(9) 3.518 ? . .
H(21) H(20) 2.331 ? . .
H(21) H(21) 3.447 ? . 3_566
H(21) H(22) 2.337 ? . .
H(21) H(22) 2.837 ? . 3_566
H(21) H(31) 3.077 ? . 4_455
H(21) H(32) 2.846 ? . 4_455
H(21) H(35) 2.819 ? . 2_455
H(21) H(36) 2.819 ? . 2_455
H(22) F(1) 3.063 ? . 4_455
H(22) F(2) 3.053 ? . 4_455
H(22) C(12) 3.469 ? . .
H(22) C(27) 3.258 ? . .
H(22) C(28) 2.037 ? . .
H(22) C(28) 3.186 ? . 3_566
H(22) C(30) 2.027 ? . .
H(22) C(31) 3.259 ? . .
H(22) C(46) 3.571 ? . 4_555
H(22) B(1) 3.494 ? . 4_455
H(22) H(9) 3.142 ? . .
H(22) H(21) 2.337 ? . .
H(22) H(21) 2.837 ? . 3_566
H(22) H(23) 2.323 ? . .
H(22) H(32) 2.963 ? . 4_455
H(22) H(35) 2.701 ? . 4_555
H(23) F(1) 2.945 ? . 4_455
H(23) C(26) 3.269 ? . .
H(23) C(28) 3.248 ? . .
H(23) C(29) 2.030 ? . .
H(23) C(31) 2.041 ? . .
H(23) C(45) 3.220 ? . 4_555
H(23) C(46) 3.299 ? . 4_555
H(23) C(55) 3.553 ? . 4_555
H(23) H(10) 3.358 ? . .
H(23) H(22) 2.323 ? . .
H(23) H(24) 2.339 ? . .
H(23) H(31) 3.001 ? . 2_555
H(23) H(34) 2.761 ? . 4_555
H(23) H(35) 2.902 ? . 4_555
H(23) H(43) 3.055 ? . 4_555
H(24) P(2) 2.865 ? . .
H(24) Si(1) 3.576 ? . .
H(24) C(2) 3.082 ? . .
H(24) C(3) 3.368 ? . .
H(24) C(7) 3.429 ? . .
H(24) C(20) 3.102 ? . .
H(24) C(21) 2.674 ? . .
H(24) C(22) 3.205 ? . .
H(24) C(26) 2.041 ? . .
H(24) C(27) 3.261 ? . .
H(24) C(29) 3.258 ? . .
H(24) C(30) 2.037 ? . .
H(24) C(54) 3.218 ? . 4_555
H(24) H(16) 3.469 ? . .
H(24) H(23) 2.339 ? . .
H(24) H(31) 3.582 ? . 2_555
H(24) H(42) 2.633 ? . 4_555
H(24) H(43) 3.588 ? . 4_555
H(25) Ir(1) 3.131 ? . .
H(25) Cl(1) 3.364 ? . .
H(25) P(2) 2.890 ? . .
H(25) O(1) 3.025 ? . .
H(25) C(1) 2.760 ? . .
H(25) C(32) 2.038 ? . .
H(25) C(34) 2.033 ? . .
H(25) C(35) 3.254 ? . .
H(25) C(37) 3.253 ? . .
H(25) C(51) 3.426 ? . .
H(25) H(1) 2.088 ? . .
H(25) H(4) 3.207 ? . 4_454
H(25) H(26) 2.332 ? . .
H(25) H(39) 3.077 ? . .
H(26) Cl(1) 3.237 ? . 3_565
H(26) C(6) 3.366 ? . 4_454
H(26) C(32) 3.271 ? . .
H(26) C(33) 2.036 ? . .
H(26) C(34) 3.191 ? . 3_565
H(26) C(35) 2.028 ? . .
H(26) C(35) 3.464 ? . 3_565
H(26) C(36) 3.244 ? . .
H(26) H(3) 3.359 ? . 4_454
H(26) H(4) 2.632 ? . 4_454
H(26) H(25) 2.332 ? . .
H(26) H(26) 2.869 ? . 3_565
H(26) H(27) 2.325 ? . .
H(26) H(27) 3.344 ? . 3_565
H(26) H(45) 3.052 ? . 3_565
H(27) Cl(1) 2.983 ? . 3_565
H(27) C(33) 3.256 ? . .
H(27) C(34) 2.028 ? . .
H(27) C(36) 2.031 ? . .
H(27) C(37) 3.249 ? . .
H(27) C(52) 3.138 ? . 3_565
H(27) C(56) 3.211 ? . 3_565
H(27) H(4) 3.444 ? . 2_555
H(27) H(12) 3.426 ? . 2_455
H(27) H(26) 2.325 ? . .
H(27) H(26) 3.344 ? . 3_565
H(27) H(28) 2.333 ? . .
H(27) H(40) 2.377 ? . 3_565
H(27) H(44) 3.383 ? . 3_565
H(27) H(45) 2.756 ? . 3_565
H(28) F(1) 3.524 ? . 2_555
H(28) F(2) 2.420 ? . 2_555
H(28) F(4) 2.916 ? . 2_555
H(28) C(32) 3.272 ? . .
H(28) C(34) 3.245 ? . .
H(28) C(35) 2.027 ? . .
H(28) C(37) 2.028 ? . .
H(28) B(1) 3.108 ? . 2_555
H(28) H(5) 3.121 ? . 2_555
H(28) H(12) 3.339 ? . 2_455
H(28) H(27) 2.333 ? . .
H(28) H(29) 2.325 ? . .
H(28) H(33) 2.975 ? . 2_555
H(28) H(40) 3.201 ? . 3_565
H(28) H(41) 3.349 ? . 3_565
H(29) P(2) 2.908 ? . .
H(29) F(2) 3.401 ? . 2_555
H(29) C(21) 3.569 ? . .
H(29) C(22) 3.280 ? . .
H(29) C(26) 2.705 ? . .
H(29) C(27) 2.675 ? . .
H(29) C(28) 3.599 ? . .
H(29) C(32) 2.035 ? . .
H(29) C(33) 3.249 ? . .
H(29) C(35) 3.245 ? . .
H(29) C(36) 2.026 ? . .
H(29) C(42) 3.100 ? . 2_555
H(29) C(43) 3.333 ? . 2_555
H(29) H(16) 2.501 ? . .
H(29) H(20) 2.560 ? . .
H(29) H(28) 2.325 ? . .
H(29) H(32) 2.490 ? . 2_555
H(29) H(33) 2.958 ? . 2_555
H(30) P(3) 2.899 ? . .
H(30) C(38) 3.285 ? . .
H(30) C(39) 2.042 ? . .
H(30) C(41) 2.043 ? . .
H(30) C(42) 3.266 ? . .
H(30) C(44) 3.122 ? . .
H(30) C(48) 3.405 ? . 3_555
H(30) C(49) 2.972 ? . .
H(30) C(49) 3.387 ? . 3_555
H(30) C(50) 2.988 ? . .
H(30) C(55) 3.253 ? . .
H(30) C(55) 3.384 ? . 3_555
H(30) H(30) 3.108 ? . 3_555
H(30) H(31) 2.344 ? . .
H(30) H(38) 2.572 ? . .
H(30) H(43) 3.308 ? . .
H(30) H(43) 2.799 ? . 3_555
H(31) C(30) 3.079 ? . 2_545
H(31) C(31) 3.436 ? . 2_545
H(31) C(39) 3.264 ? . .
H(31) C(40) 2.036 ? . .
H(31) C(42) 2.038 ? . .
H(31) C(43) 3.254 ? . .
H(31) C(45) 3.294 ? . 3_555
H(31) C(46) 2.927 ? . 3_555
H(31) C(47) 3.177 ? . 3_555
H(31) C(55) 3.358 ? . 3_555
H(31) H(21) 3.077 ? . 4_554
H(31) H(23) 3.001 ? . 2_545
H(31) H(24) 3.582 ? . 2_545
H(31) H(30) 2.344 ? . .
H(31) H(32) 2.345 ? . .
H(31) H(35) 3.078 ? . 3_555
H(31) H(36) 3.451 ? . 3_555
H(31) H(42) 3.440 ? . 3_555
H(31) H(43) 2.500 ? . 3_555
H(32) F(2) 3.486 ? . .
H(32) C(26) 3.368 ? . 2_545
H(32) C(27) 3.388 ? . 2_545
H(32) C(28) 3.442 ? . 2_545
H(32) C(28) 3.515 ? . 4_554
H(32) C(29) 3.523 ? . 2_545
H(32) C(29) 3.566 ? . 4_554
H(32) C(30) 3.525 ? . 2_545
H(32) C(31) 3.445 ? . 2_545
H(32) C(37) 3.406 ? . 2_545
H(32) C(38) 3.275 ? . .
H(32) C(40) 3.265 ? . .
H(32) C(41) 2.039 ? . .
H(32) C(43) 2.021 ? . .
H(32) H(16) 3.105 ? . 2_545
H(32) H(21) 2.846 ? . 4_554
H(32) H(22) 2.963 ? . 4_554
H(32) H(29) 2.490 ? . 2_545
H(32) H(31) 2.345 ? . .
H(32) H(33) 2.311 ? . .
H(33) Si(1) 3.039 ? . .
H(33) F(2) 2.591 ? . .
H(33) C(2) 3.576 ? . .
H(33) C(7) 3.394 ? . .
H(33) C(20) 3.498 ? . .
H(33) C(25) 3.212 ? . .
H(33) C(36) 3.469 ? . 2_545
H(33) C(37) 3.462 ? . 2_545
H(33) C(38) 2.045 ? . .
H(33) C(39) 3.261 ? . .
H(33) C(41) 3.251 ? . .
H(33) C(42) 2.021 ? . .
H(33) H(5) 2.782 ? . .
H(33) H(9) 3.296 ? . 4_554
H(33) H(16) 3.230 ? . 2_545
H(33) H(19) 2.432 ? . .
H(33) H(28) 2.975 ? . 2_545
H(33) H(29) 2.958 ? . 2_545
H(33) H(32) 2.311 ? . .
H(34) P(3) 2.817 ? . .
H(34) F(1) 2.483 ? . 1_455
H(34) O(1) 3.069 ? . .
H(34) C(1) 2.924 ? . .
H(34) C(15) 3.461 ? . .
H(34) C(44) 2.040 ? . .
H(34) C(46) 2.028 ? . .
H(34) C(47) 3.253 ? . .
H(34) C(49) 3.257 ? . .
H(34) C(50) 3.186 ? . .
H(34) C(55) 3.093 ? . .
H(34) H(11) 3.059 ? . .
H(34) H(23) 2.761 ? . 4_454
H(34) H(35) 2.330 ? . .
H(34) H(43) 2.597 ? . .
H(35) F(1) 2.706 ? . 1_455
H(35) C(16) 3.563 ? . .
H(35) C(27) 3.506 ? . 2_445
H(35) C(28) 3.435 ? . 2_445
H(35) C(29) 3.260 ? . 4_454
H(35) C(30) 3.355 ? . 4_454
H(35) C(44) 3.265 ? . .
H(35) C(45) 2.030 ? . .
H(35) C(47) 2.031 ? . .
H(35) C(48) 3.245 ? . .
H(35) H(12) 3.171 ? . .
H(35) H(20) 2.979 ? . 2_445
H(35) H(21) 2.819 ? . 2_445
H(35) H(22) 2.701 ? . 4_454
H(35) H(23) 2.902 ? . 4_454
H(35) H(31) 3.078 ? . 3_555
H(35) H(34) 2.330 ? . .
H(35) H(36) 2.330 ? . .
H(36) C(9) 3.374 ? . 2_445
H(36) C(10) 2.766 ? . 2_445
H(36) C(11) 3.276 ? . 2_445
H(36) C(27) 3.097 ? . 2_445
H(36) C(28) 3.285 ? . 2_445
H(36) C(45) 3.252 ? . .
H(36) C(46) 2.033 ? . .
H(36) C(48) 2.030 ? . .
H(36) C(49) 3.263 ? . .
H(36) H(6) 3.555 ? . 2_445
H(36) H(7) 2.555 ? . 2_445
H(36) H(8) 3.424 ? . 2_445
H(36) H(12) 3.427 ? . .
H(36) H(20) 2.433 ? . 2_445
H(36) H(21) 2.819 ? . 2_445
H(36) H(31) 3.451 ? . 3_555
H(36) H(35) 2.330 ? . .
H(36) H(37) 2.330 ? . .
H(37) F(4) 3.528 ? . 2_545
H(37) C(10) 3.348 ? . 2_445
H(37) C(44) 3.260 ? . .
H(37) C(46) 3.247 ? . .
H(37) C(47) 2.025 ? . .
H(37) C(49) 2.037 ? . .
H(37) C(52) 3.346 ? . 3_555
H(37) C(53) 2.975 ? . 3_555
H(37) C(54) 3.221 ? . 3_555
H(37) H(7) 2.512 ? . 2_445
H(37) H(18) 3.338 ? . 2_545
H(37) H(36) 2.330 ? . .
H(37) H(38) 2.343 ? . .
H(37) H(41) 3.118 ? . 3_555
H(37) H(42) 3.509 ? . 3_555
H(38) P(3) 2.936 ? . .
H(38) C(23) 3.272 ? . 2_545
H(38) C(39) 2.727 ? . .
H(38) C(40) 2.679 ? . .
H(38) C(44) 2.034 ? . .
H(38) C(45) 3.259 ? . .
H(38) C(47) 3.261 ? . .
H(38) C(48) 2.044 ? . .
H(38) C(54) 3.281 ? . 3_555
H(38) H(17) 2.743 ? . 2_545
H(38) H(18) 3.540 ? . 2_545
H(38) H(30) 2.572 ? . .
H(38) H(37) 2.343 ? . .
H(38) H(42) 3.071 ? . 3_555
H(39) Ir(1) 3.434 ? . .
H(39) Cl(1) 3.139 ? . .
H(39) P(3) 2.850 ? . .
H(39) C(11) 3.333 ? . 4_554
H(39) C(38) 3.534 ? . .
H(39) C(39) 3.137 ? . .
H(39) C(50) 2.030 ? . .
H(39) C(52) 2.027 ? . .
H(39) C(53) 3.252 ? . .
H(39) C(55) 3.248 ? . .
H(39) H(1) 2.121 ? . .
H(39) H(7) 3.454 ? . 4_554
H(39) H(8) 2.737 ? . 4_554
H(39) H(25) 3.077 ? . .
H(39) H(40) 2.325 ? . .
H(40) Cl(1) 3.560 ? . .
H(40) F(4) 3.089 ? . 4_454
H(40) C(10) 3.098 ? . 4_554
H(40) C(35) 3.202 ? . 3_565
H(40) C(50) 3.263 ? . .
H(40) C(51) 2.025 ? . .
H(40) C(53) 2.035 ? . .
H(40) C(54) 3.240 ? . .
H(40) H(7) 2.553 ? . 4_554
H(40) H(8) 3.549 ? . 4_554
H(40) H(27) 2.377 ? . 3_565
H(40) H(28) 3.201 ? . 3_565
H(40) H(39) 2.325 ? . .
H(40) H(41) 2.343 ? . .
H(40) H(44) 3.441 ? . .
H(41) F(2) 3.379 ? . 4_454
H(41) F(4) 2.769 ? . 4_454
H(41) C(7) 3.412 ? . 4_454
H(41) C(24) 2.955 ? . 4_454
H(41) C(25) 2.814 ? . 4_454
H(41) C(51) 3.254 ? . .
H(41) C(52) 2.038 ? . .
H(41) C(54) 2.014 ? . .
H(41) C(55) 3.256 ? . .
H(41) B(1) 3.529 ? . 4_454
H(41) H(5) 2.662 ? . 4_454
H(41) H(18) 2.923 ? . 4_454
H(41) H(19) 2.683 ? . 4_454
H(41) H(28) 3.349 ? . 3_565
H(41) H(37) 3.118 ? . 3_555
H(41) H(40) 2.343 ? . .
H(41) H(42) 2.307 ? . .
H(42) C(20) 3.420 ? . 4_454
H(42) C(21) 3.421 ? . 4_454
H(42) C(22) 3.182 ? . 4_454
H(42) C(23) 2.943 ? . 4_454
H(42) C(24) 2.954 ? . 4_454
H(42) C(25) 3.191 ? . 4_454
H(42) C(31) 3.403 ? . 4_454
H(42) C(50) 3.275 ? . .
H(42) C(52) 3.240 ? . .
H(42) C(53) 2.015 ? . .
H(42) C(55) 2.047 ? . .
H(42) H(17) 3.340 ? . 4_454
H(42) H(18) 3.356 ? . 4_454
H(42) H(24) 2.633 ? . 4_454
H(42) H(31) 3.440 ? . 3_555
H(42) H(37) 3.509 ? . 3_555
H(42) H(38) 3.071 ? . 3_555
H(42) H(41) 2.307 ? . .
H(42) H(43) 2.347 ? . .
H(43) P(3) 2.951 ? . .
H(43) C(40) 3.226 ? . 3_555
H(43) C(41) 3.089 ? . 3_555
H(43) C(44) 2.596 ? . .
H(43) C(45) 2.538 ? . .
H(43) C(46) 3.299 ? . .
H(43) C(49) 3.431 ? . .
H(43) C(50) 2.040 ? . .
H(43) C(51) 3.254 ? . .
H(43) C(53) 3.253 ? . .
H(43) C(54) 2.045 ? . .
H(43) H(23) 3.055 ? . 4_454
H(43) H(24) 3.588 ? . 4_454
H(43) H(30) 3.308 ? . .
H(43) H(30) 2.799 ? . 3_555
H(43) H(31) 2.500 ? . 3_555
H(43) H(34) 2.597 ? . .
H(43) H(42) 2.347 ? . .
H(44) Cl(1) 2.237 ? . .
H(44) Cl(2) 2.212 ? . .
H(44) C(8) 2.953 ? . 4_554
H(44) C(9) 2.934 ? . 4_554
H(44) C(10) 2.872 ? . 4_554
H(44) C(11) 2.833 ? . 4_554
H(44) C(12) 2.866 ? . 4_554
H(44) C(13) 2.931 ? . 4_554
H(44) C(14) 3.573 ? . 4_554
H(44) C(15) 3.303 ? . 4_554
H(44) H(6) 3.520 ? . 4_554
H(44) H(7) 3.411 ? . 4_554
H(44) H(8) 3.360 ? . 4_554
H(44) H(9) 3.415 ? . 4_554
H(44) H(10) 3.509 ? . 4_554
H(44) H(11) 3.355 ? . 4_554
H(44) H(27) 3.383 ? . 3_565
H(44) H(40) 3.441 ? . .
H(44) H(45) 1.551 ? . .
H(45) Cl(1) 2.240 ? . .
H(45) Cl(2) 2.216 ? . .
H(45) C(14) 3.535 ? . 4_554
H(45) C(15) 3.000 ? . 4_554
H(45) C(16) 2.777 ? . 4_554
H(45) C(17) 3.152 ? . 4_554
H(45) C(34) 3.285 ? . 3_565
H(45) C(35) 3.117 ? . 3_565
H(45) H(3) 3.209 ? . 2_555
H(45) H(11) 3.316 ? . 4_554
H(45) H(12) 2.976 ? . 4_554
H(45) H(13) 3.540 ? . 4_554
H(45) H(26) 3.052 ? . 3_565
H(45) H(27) 2.756 ? . 3_565
H(45) H(44) 1.551 ? . .
#===END of 4
data_5
_database_code_depnum_ccdc_archive 'CCDC 870284'
#TrackingRef 'CifData.cif'
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum 'C56 H45 B Cl2 F4 Ge Ir O P3 '
_chemical_formula_moiety 'C56 H45 B Cl2 F4 Ge Ir O P3 '
_chemical_formula_weight 1249.41
_chemical_melting_point ?
#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a 14.227(4)
_cell_length_b 18.686(5)
_cell_length_c 18.446(5)
_cell_angle_alpha 90.0000
_cell_angle_beta 94.199(3)
_cell_angle_gamma 90.0000
_cell_volume 4890(2)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 13535
_cell_measurement_theta_min 4.1
_cell_measurement_theta_max 27.5
_cell_measurement_temperature 200.1
#------------------------------------------------------------------------------
_exptl_crystal_description prism
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.20
_exptl_crystal_density_diffrn 1.697
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2472.00
_exptl_absorpt_coefficient_mu 3.605
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min 0.408
_exptl_absorpt_correction_T_max 0.486
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71070
_diffrn_measurement_device_type 'Rigaku Mercury'
_diffrn_measurement_method '\w or \f'
_diffrn_ambient_temperature 200.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number 37058
_diffrn_reflns_av_R_equivalents 0.027
_diffrn_reflns_theta_max 27.48
_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 23
#==============================================================================
# REFINEMENT DATA
_refine_special_details
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total 10986
_reflns_number_gt 9979
_reflns_threshold_expression F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt 0.0308
_refine_ls_wR_factor_ref 0.0961
_refine_ls_hydrogen_treatment refall
_refine_ls_number_reflns 10986
_refine_ls_number_parameters 645
_refine_ls_goodness_of_fit_ref 1.007
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w = 1/[0.0013Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_shift/su_max 0.0043
_refine_diff_density_max 2.22
_refine_diff_density_min -1.66
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ge Ge 0.155 1.800
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.444 7.990
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS
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
Ir(1) Ir -0.003270(10) 0.239100(10) 0.289910(10) 0.01273(3) Uani 1.00 1 d . . .
Ge(1) Ge -0.16706(2) 0.20710(2) 0.26573(2) 0.01460(8) Uani 1.00 1 d . . .
Cl(1) Cl -0.38098(10) 0.43653(8) 0.47420(8) 0.0585(4) Uani 1.00 1 d . . .
Cl(2) Cl -0.18658(9) 0.39949(9) 0.45061(7) 0.0580(3) Uani 1.00 1 d . . .
P(1) P -0.00397(6) 0.14511(4) 0.37332(5) 0.01519(18) Uani 1.00 1 d . . .
P(2) P 0.01451(6) 0.17923(4) 0.17609(5) 0.01640(19) Uani 1.00 1 d . . .
P(3) P -0.05998(6) 0.35014(4) 0.24716(5) 0.01546(19) Uani 1.00 1 d . . .
F(1) F 0.4983(2) 0.1778(2) 0.3194(2) 0.0820(10) Uiso 1.00 1 d . . .
F(2) F 0.3475(3) 0.1792(2) 0.3397(2) 0.1034(14) Uiso 1.00 1 d . . .
F(3) F 0.4314(4) 0.2763(3) 0.3533(3) 0.1217(18) Uiso 1.00 1 d . . .
F(4) F 0.3942(6) 0.2339(4) 0.2442(5) 0.189(3) Uiso 1.00 1 d . . .
O(1) O 0.19494(19) 0.29441(18) 0.33624(19) 0.0425(9) Uani 1.00 1 d . . .
C(1) C 0.1248(2) 0.27134(19) 0.3171(2) 0.0237(8) Uani 1.00 1 d . . .
C(2) C -0.1973(2) 0.13234(17) 0.33394(17) 0.0162(7) Uani 1.00 1 d . . .
C(3) C -0.1218(2) 0.10590(17) 0.37878(18) 0.0174(7) Uani 1.00 1 d . . .
C(4) C -0.1367(2) 0.05447(19) 0.4315(2) 0.0232(8) Uani 1.00 1 d . . .
C(5) C -0.2269(2) 0.0270(2) 0.4373(2) 0.0248(9) Uani 1.00 1 d . . .
C(6) C -0.3018(2) 0.05234(19) 0.3923(2) 0.0239(8) Uani 1.00 1 d . . .
C(7) C -0.2873(2) 0.10460(19) 0.34099(19) 0.0217(8) Uani 1.00 1 d . . .
C(8) C 0.0187(2) 0.17567(18) 0.46778(18) 0.0187(7) Uani 1.00 1 d . . .
C(9) C 0.0837(2) 0.1425(2) 0.5170(2) 0.0255(9) Uani 1.00 1 d . . .
C(10) C 0.0921(2) 0.1642(2) 0.5895(2) 0.0327(10) Uani 1.00 1 d . . .
C(11) C 0.0352(2) 0.2168(2) 0.6134(2) 0.0327(10) Uani 1.00 1 d . . .
C(12) C -0.0299(3) 0.2505(2) 0.5653(2) 0.0308(10) Uani 1.00 1 d . . .
C(13) C -0.0380(2) 0.2300(2) 0.4931(2) 0.0254(9) Uani 1.00 1 d . . .
C(14) C 0.0781(2) 0.07149(18) 0.36634(18) 0.0184(7) Uani 1.00 1 d . . .
C(15) C 0.1744(2) 0.08724(19) 0.37318(19) 0.0213(8) Uani 1.00 1 d . . .
C(16) C 0.2405(2) 0.0332(2) 0.3716(2) 0.0255(9) Uani 1.00 1 d . . .
C(17) C 0.2118(2) -0.0373(2) 0.3620(2) 0.0289(9) Uani 1.00 1 d . . .
C(18) C 0.1167(2) -0.0536(2) 0.3539(2) 0.0313(10) Uani 1.00 1 d . . .
C(19) C 0.0495(2) 0.00047(19) 0.3556(2) 0.0252(9) Uani 1.00 1 d . . .
C(20) C -0.1822(2) 0.17258(18) 0.16569(19) 0.0206(8) Uani 1.00 1 d . . .
C(21) C -0.1015(2) 0.16096(19) 0.12871(19) 0.0208(8) Uani 1.00 1 d . . .
C(22) C -0.1103(2) 0.1331(2) 0.0580(2) 0.0337(10) Uani 1.00 1 d . . .
C(23) C -0.1988(3) 0.1219(3) 0.0240(2) 0.0468(13) Uani 1.00 1 d . . .
C(24) C -0.2784(3) 0.1366(3) 0.0594(2) 0.0456(13) Uani 1.00 1 d . . .
C(25) C -0.2704(2) 0.1596(2) 0.1306(2) 0.0329(10) Uani 1.00 1 d . . .
C(26) C 0.0842(2) 0.22853(18) 0.1126(2) 0.0214(8) Uani 1.00 1 d . . .
C(27) C 0.0578(3) 0.2408(2) 0.0402(2) 0.0296(10) Uani 1.00 1 d . . .
C(28) C 0.1202(3) 0.2726(2) -0.0055(2) 0.0409(12) Uani 1.00 1 d . . .
C(29) C 0.2085(3) 0.2924(2) 0.0219(2) 0.0415(12) Uani 1.00 1 d . . .
C(30) C 0.2352(3) 0.2827(2) 0.0939(2) 0.0368(11) Uani 1.00 1 d . . .
C(31) C 0.1741(2) 0.25176(19) 0.1401(2) 0.0268(9) Uani 1.00 1 d . . .
C(32) C 0.0739(2) 0.09133(19) 0.17650(18) 0.0203(8) Uani 1.00 1 d . . .
C(33) C 0.1702(2) 0.0875(2) 0.1974(2) 0.0261(9) Uani 1.00 1 d . . .
C(34) C 0.2173(2) 0.0226(2) 0.1930(2) 0.0356(11) Uani 1.00 1 d . . .
C(35) C 0.1702(3) -0.0381(2) 0.1686(2) 0.0410(12) Uani 1.00 1 d . . .
C(36) C 0.0752(3) -0.0352(2) 0.1489(2) 0.0380(11) Uani 1.00 1 d . . .
C(37) C 0.0266(2) 0.0297(2) 0.1535(2) 0.0287(9) Uani 1.00 1 d . . .
C(38) C -0.2379(2) 0.29575(18) 0.27214(18) 0.0176(7) Uani 1.00 1 d . . .
C(39) C -0.1865(2) 0.35780(18) 0.26003(17) 0.0171(7) Uani 1.00 1 d . . .
C(40) C -0.2303(2) 0.42460(19) 0.2581(2) 0.0236(8) Uani 1.00 1 d . . .
C(41) C -0.3260(2) 0.4293(2) 0.2682(2) 0.0279(9) Uani 1.00 1 d . . .
C(42) C -0.3772(2) 0.3686(2) 0.2811(2) 0.0302(9) Uani 1.00 1 d . . .
C(43) C -0.3335(2) 0.3017(2) 0.2837(2) 0.0232(8) Uani 1.00 1 d . . .
C(44) C -0.0094(2) 0.42723(19) 0.29764(19) 0.0197(8) Uani 1.00 1 d . . .
C(45) C 0.0240(2) 0.4194(2) 0.3704(2) 0.0253(8) Uani 1.00 1 d . . .
C(46) C 0.0514(3) 0.4783(2) 0.4118(2) 0.0343(10) Uani 1.00 1 d . . .
C(47) C 0.0464(3) 0.5465(2) 0.3812(2) 0.0377(11) Uani 1.00 1 d . . .
C(48) C 0.0143(3) 0.5552(2) 0.3099(2) 0.0350(10) Uani 1.00 1 d . . .
C(49) C -0.0135(2) 0.4958(2) 0.2676(2) 0.0271(9) Uani 1.00 1 d . . .
C(50) C -0.0539(2) 0.37309(18) 0.15183(18) 0.0195(7) Uani 1.00 1 d . . .
C(51) C -0.1267(2) 0.3537(2) 0.1018(2) 0.0236(8) Uani 1.00 1 d . . .
C(52) C -0.1209(2) 0.3664(2) 0.0281(2) 0.0301(9) Uani 1.00 1 d . . .
C(53) C -0.0420(3) 0.4002(2) 0.0046(2) 0.0324(10) Uani 1.00 1 d . . .
C(54) C 0.0312(2) 0.4196(2) 0.0539(2) 0.0310(10) Uani 1.00 1 d . . .
C(55) C 0.0263(2) 0.40547(19) 0.1269(2) 0.0240(8) Uani 1.00 1 d . . .
C(56) C -0.2743(3) 0.4059(3) 0.5128(2) 0.0499(14) Uani 1.00 1 d . . .
B(1) B 0.4169(4) 0.2175(3) 0.3156(3) 0.0445(12) Uiso 1.00 1 d . . .
H(1) H -0.0855 0.0384 0.4633 0.028 Uiso 1.00 1 c R . .
H(2) H -0.2370 -0.0093 0.4720 0.030 Uiso 1.00 1 c R . .
H(3) H -0.3634 0.0339 0.3969 0.029 Uiso 1.00 1 c R . .
H(4) H -0.3389 0.1220 0.3104 0.026 Uiso 1.00 1 c R . .
H(5) H 0.1220 0.1049 0.5011 0.031 Uiso 1.00 1 c R . .
H(6) H 0.1379 0.1424 0.6223 0.039 Uiso 1.00 1 c R . .
H(7) H 0.0401 0.2298 0.6633 0.039 Uiso 1.00 1 c R . .
H(8) H -0.0680 0.2880 0.5816 0.037 Uiso 1.00 1 c R . .
H(9) H -0.0828 0.2528 0.4600 0.030 Uiso 1.00 1 c R . .
H(10) H 0.1943 0.1356 0.3789 0.025 Uiso 1.00 1 c R . .
H(11) H 0.3058 0.0444 0.3764 0.031 Uiso 1.00 1 c R . .
H(12) H 0.2576 -0.0743 0.3615 0.035 Uiso 1.00 1 c R . .
H(13) H 0.0971 -0.1019 0.3473 0.038 Uiso 1.00 1 c R . .
H(14) H -0.0158 -0.0104 0.3492 0.030 Uiso 1.00 1 c R . .
H(15) H -0.0553 0.1225 0.0339 0.040 Uiso 1.00 1 c R . .
H(16) H -0.2048 0.1036 -0.0241 0.056 Uiso 1.00 1 c R . .
H(17) H -0.3390 0.1313 0.0348 0.054 Uiso 1.00 1 c R . .
H(18) H -0.3253 0.1666 0.1561 0.039 Uiso 1.00 1 c R . .
H(19) H -0.0036 0.2274 0.0211 0.036 Uiso 1.00 1 c R . .
H(20) H 0.1013 0.2808 -0.0552 0.050 Uiso 1.00 1 c R . .
H(21) H 0.2511 0.3127 -0.0097 0.051 Uiso 1.00 1 c R . .
H(22) H 0.2962 0.2973 0.1125 0.045 Uiso 1.00 1 c R . .
H(23) H 0.1924 0.2463 0.1904 0.033 Uiso 1.00 1 c R . .
H(24) H 0.2033 0.1293 0.2137 0.031 Uiso 1.00 1 c R . .
H(25) H 0.2827 0.0203 0.2076 0.043 Uiso 1.00 1 c R . .
H(26) H 0.2034 -0.0820 0.1652 0.050 Uiso 1.00 1 c R . .
H(27) H 0.0424 -0.0771 0.1325 0.047 Uiso 1.00 1 c R . .
H(28) H -0.0394 0.0315 0.1409 0.035 Uiso 1.00 1 c R . .
H(29) H -0.1948 0.4665 0.2499 0.028 Uiso 1.00 1 c R . .
H(30) H -0.3565 0.4746 0.2663 0.034 Uiso 1.00 1 c R . .
H(31) H -0.4427 0.3721 0.2877 0.037 Uiso 1.00 1 c R . .
H(32) H -0.3685 0.2601 0.2941 0.028 Uiso 1.00 1 c R . .
H(33) H 0.0275 0.3729 0.3915 0.030 Uiso 1.00 1 c R . .
H(34) H 0.0736 0.4726 0.4613 0.041 Uiso 1.00 1 c R . .
H(35) H 0.0649 0.5871 0.4097 0.044 Uiso 1.00 1 c R . .
H(36) H 0.0116 0.6017 0.2890 0.042 Uiso 1.00 1 c R . .
H(37) H -0.0356 0.5021 0.2182 0.032 Uiso 1.00 1 c R . .
H(38) H -0.1811 0.3311 0.1182 0.028 Uiso 1.00 1 c R . .
H(39) H -0.1706 0.3519 -0.0059 0.036 Uiso 1.00 1 c R . .
H(40) H -0.0385 0.4102 -0.0456 0.039 Uiso 1.00 1 c R . .
H(41) H 0.0851 0.4431 0.0377 0.038 Uiso 1.00 1 c R . .
H(42) H 0.0776 0.4173 0.1606 0.029 Uiso 1.00 1 c R . .
H(43) H -0.2530 0.4383 0.5502 0.060 Uiso 1.00 1 c R . .
H(44) H -0.2835 0.3600 0.5332 0.060 Uiso 1.00 1 c R . .
H(100) H -0.043(4) 0.276(3) 0.363(3) 0.057(16) Uiso 1.00 1 d . . .
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(1) 0.01152(8) 0.01188(8) 0.01461(8) -0.00005(4) -0.00026(5) 0.00077(4)
Ge(1) 0.01240(16) 0.01620(17) 0.01502(17) -0.00023(12) -0.00023(12) 0.00099(12)
Cl(1) 0.0551(7) 0.0628(8) 0.0594(8) 0.0194(6) 0.0180(6) 0.0240(6)
Cl(2) 0.0480(6) 0.0928(10) 0.0337(6) 0.0115(6) 0.0073(5) -0.0063(6)
P(1) 0.0133(3) 0.0145(3) 0.0175(4) -0.0003(2) -0.0017(3) 0.0022(3)
P(2) 0.0145(3) 0.0165(3) 0.0183(4) -0.0003(3) 0.0021(3) -0.0017(3)
P(3) 0.0161(3) 0.0144(3) 0.0157(3) 0.0010(2) 0.0003(3) 0.0021(3)
O(1) 0.0194(13) 0.0407(18) 0.066(2) -0.0086(12) -0.0071(13) -0.0093(15)
C(1) 0.0208(17) 0.0187(16) 0.031(2) 0.0002(13) -0.0002(14) -0.0000(14)
C(2) 0.0178(15) 0.0151(14) 0.0158(15) -0.0016(11) 0.0025(11) 0.0000(11)
C(3) 0.0163(14) 0.0153(14) 0.0207(16) -0.0015(11) 0.0015(12) 0.0003(12)
C(4) 0.0259(17) 0.0223(17) 0.0211(17) -0.0003(13) -0.0012(13) 0.0076(13)
C(5) 0.0269(18) 0.0234(17) 0.0247(18) -0.0022(14) 0.0060(14) 0.0052(14)
C(6) 0.0217(16) 0.0242(17) 0.0258(18) -0.0087(13) 0.0031(13) -0.0015(14)
C(7) 0.0182(15) 0.0245(17) 0.0218(17) -0.0016(13) -0.0017(12) -0.0031(13)
C(8) 0.0193(15) 0.0194(15) 0.0172(15) -0.0035(12) 0.0009(12) 0.0002(12)
C(9) 0.0229(17) 0.034(2) 0.0196(17) 0.0043(15) -0.0010(13) 0.0035(14)
C(10) 0.031(2) 0.045(2) 0.0206(18) 0.0013(17) -0.0053(15) -0.0003(16)
C(11) 0.032(2) 0.045(2) 0.0211(18) -0.0124(18) -0.0020(15) -0.0046(17)
C(12) 0.038(2) 0.0246(18) 0.030(2) -0.0020(15) 0.0028(17) -0.0042(15)
C(13) 0.0286(19) 0.0237(18) 0.0237(19) 0.0034(14) 0.0003(15) 0.0036(14)
C(14) 0.0185(15) 0.0164(15) 0.0198(16) 0.0040(12) -0.0021(12) 0.0021(12)
C(15) 0.0204(16) 0.0217(16) 0.0214(17) -0.0006(13) -0.0015(12) 0.0001(13)
C(16) 0.0183(16) 0.0301(19) 0.0277(19) 0.0049(14) -0.0005(13) 0.0027(14)
C(17) 0.0269(18) 0.0261(18) 0.034(2) 0.0107(15) 0.0066(15) 0.0058(15)
C(18) 0.0296(19) 0.0191(17) 0.046(2) 0.0047(15) 0.0063(17) 0.0027(16)
C(19) 0.0233(17) 0.0187(16) 0.033(2) 0.0008(13) -0.0013(14) 0.0014(14)
C(20) 0.0201(16) 0.0210(16) 0.0203(16) 0.0006(12) -0.0004(12) -0.0021(12)
C(21) 0.0186(15) 0.0225(16) 0.0208(17) -0.0007(13) -0.0020(12) -0.0019(13)
C(22) 0.030(2) 0.045(2) 0.025(2) 0.0015(17) 0.0014(15) -0.0126(17)
C(23) 0.039(2) 0.071(3) 0.029(2) 0.004(2) -0.0065(18) -0.026(2)
C(24) 0.027(2) 0.072(3) 0.037(2) -0.001(2) -0.0094(18) -0.022(2)
C(25) 0.0173(16) 0.049(2) 0.031(2) 0.0025(16) -0.0037(14) -0.0117(18)
C(26) 0.0227(17) 0.0163(15) 0.0261(18) 0.0024(12) 0.0083(14) 0.0012(13)
C(27) 0.032(2) 0.027(2) 0.030(2) 0.0050(15) 0.0084(17) 0.0015(15)
C(28) 0.058(3) 0.033(2) 0.035(2) 0.013(2) 0.020(2) 0.0114(18)
C(29) 0.048(2) 0.028(2) 0.053(2) 0.0045(18) 0.031(2) 0.0140(19)
C(30) 0.035(2) 0.0228(18) 0.056(2) -0.0091(16) 0.022(2) -0.0018(18)
C(31) 0.0239(19) 0.0229(17) 0.035(2) -0.0033(14) 0.0120(16) 0.0009(15)
C(32) 0.0240(16) 0.0212(16) 0.0166(16) 0.0030(13) 0.0077(12) -0.0010(12)
C(33) 0.0234(17) 0.0283(18) 0.0270(19) 0.0050(14) 0.0031(14) 0.0023(14)
C(34) 0.032(2) 0.043(2) 0.032(2) 0.0164(18) 0.0060(16) 0.0098(18)
C(35) 0.064(3) 0.028(2) 0.033(2) 0.022(2) 0.017(2) 0.0060(17)
C(36) 0.058(2) 0.0171(17) 0.041(2) 0.0006(18) 0.018(2) -0.0031(16)
C(37) 0.034(2) 0.0204(17) 0.032(2) -0.0025(15) 0.0087(16) -0.0019(14)
C(38) 0.0173(15) 0.0201(16) 0.0149(15) 0.0031(12) -0.0015(11) -0.0018(12)
C(39) 0.0169(14) 0.0225(16) 0.0119(14) 0.0036(12) 0.0015(11) 0.0010(11)
C(40) 0.0263(17) 0.0210(17) 0.0237(18) 0.0057(13) 0.0022(13) 0.0018(13)
C(41) 0.0256(18) 0.0282(19) 0.030(2) 0.0128(15) 0.0031(15) -0.0004(15)
C(42) 0.0172(16) 0.045(2) 0.0284(19) 0.0119(15) 0.0042(14) -0.0017(17)
C(43) 0.0156(15) 0.0304(18) 0.0238(17) 0.0016(13) 0.0020(13) -0.0007(14)
C(44) 0.0178(15) 0.0165(16) 0.0247(17) 0.0024(11) 0.0013(13) -0.0009(12)
C(45) 0.0282(17) 0.0208(17) 0.0265(18) 0.0015(14) -0.0013(14) -0.0012(14)
C(46) 0.042(2) 0.027(2) 0.032(2) 0.0050(17) -0.0065(17) -0.0053(16)
C(47) 0.046(2) 0.0190(18) 0.046(2) -0.0020(17) -0.0135(19) -0.0096(17)
C(48) 0.041(2) 0.0140(17) 0.049(2) -0.0019(15) -0.0021(19) 0.0001(16)
C(49) 0.0293(18) 0.0213(18) 0.0300(19) 0.0020(14) -0.0032(15) 0.0053(15)
C(50) 0.0241(16) 0.0165(15) 0.0183(16) 0.0051(12) 0.0044(13) 0.0050(12)
C(51) 0.0237(17) 0.0237(17) 0.0236(18) 0.0036(13) 0.0026(13) 0.0017(13)
C(52) 0.035(2) 0.034(2) 0.0205(18) 0.0082(16) -0.0049(15) 0.0019(15)
C(53) 0.048(2) 0.032(2) 0.0180(17) 0.0096(18) 0.0078(16) 0.0069(15)
C(54) 0.037(2) 0.0258(18) 0.032(2) 0.0019(16) 0.0126(16) 0.0088(15)
C(55) 0.0223(16) 0.0229(17) 0.0272(18) 0.0001(13) 0.0042(13) 0.0031(14)
C(56) 0.052(2) 0.055(3) 0.044(2) 0.001(2) 0.007(2) 0.012(2)
#==============================================================================
_computing_data_collection CrystalClear
_computing_cell_refinement CrystalClear
_computing_data_reduction CrystalStructure
_computing_structure_solution SIR97
_computing_structure_refinement CRYSTALS
_computing_publication_material 'CrystalStructure 3.8'
_computing_molecular_graphics Ortep-3(Farrugia,1997)
#==============================================================================
# MOLECULAR GEOMETRY
_geom_special_details
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir(1) Ge(1) 2.4153(3) yes . .
Ir(1) P(1) 2.3354(8) yes . .
Ir(1) P(2) 2.4086(9) yes . .
Ir(1) P(3) 2.3419(7) yes . .
Ir(1) C(1) 1.949(3) yes . .
Ge(1) C(2) 1.949(3) yes . .
Ge(1) C(20) 1.952(3) yes . .
Ge(1) C(38) 1.947(3) yes . .
Cl(1) C(56) 1.726(5) yes . .
Cl(2) C(56) 1.760(5) yes . .
P(1) C(3) 1.839(3) yes . .
P(1) C(8) 1.840(3) yes . .
P(1) C(14) 1.815(3) yes . .
P(2) C(21) 1.842(3) yes . .
P(2) C(26) 1.837(3) yes . .
P(2) C(32) 1.847(3) yes . .
P(3) C(39) 1.838(3) yes . .
P(3) C(44) 1.833(3) yes . .
P(3) C(50) 1.818(3) yes . .
F(1) B(1) 1.372(7) yes . .
F(2) B(1) 1.323(8) yes . .
F(3) B(1) 1.309(8) yes . .
F(4) B(1) 1.368(11) yes . .
O(1) C(1) 1.120(4) yes . .
C(2) C(3) 1.398(4) yes . .
C(2) C(7) 1.396(4) yes . .
C(3) C(4) 1.394(4) yes . .
C(4) C(5) 1.393(5) yes . .
C(5) C(6) 1.386(4) yes . .
C(6) C(7) 1.386(5) yes . .
C(8) C(9) 1.393(4) yes . .
C(8) C(13) 1.397(5) yes . .
C(9) C(10) 1.394(5) yes . .
C(10) C(11) 1.365(6) yes . .
C(11) C(12) 1.386(5) yes . .
C(12) C(13) 1.383(6) yes . .
C(14) C(15) 1.399(4) yes . .
C(14) C(19) 1.398(4) yes . .
C(15) C(16) 1.381(5) yes . .
C(16) C(17) 1.387(5) yes . .
C(17) C(18) 1.384(5) yes . .
C(18) C(19) 1.393(5) yes . .
C(20) C(21) 1.394(4) yes . .
C(20) C(25) 1.390(4) yes . .
C(21) C(22) 1.400(5) yes . .
C(22) C(23) 1.381(5) yes . .
C(23) C(24) 1.376(6) yes . .
C(24) C(25) 1.379(6) yes . .
C(26) C(27) 1.379(5) yes . .
C(26) C(31) 1.410(5) yes . .
C(27) C(28) 1.401(6) yes . .
C(28) C(29) 1.370(6) yes . .
C(29) C(30) 1.367(6) yes . .
C(30) C(31) 1.387(6) yes . .
C(32) C(33) 1.397(4) yes . .
C(32) C(37) 1.385(5) yes . .
C(33) C(34) 1.391(5) yes . .
C(34) C(35) 1.377(6) yes . .
C(35) C(36) 1.375(6) yes . .
C(36) C(37) 1.402(5) yes . .
C(38) C(39) 1.398(4) yes . .
C(38) C(43) 1.397(4) yes . .
C(39) C(40) 1.394(4) yes . .
C(40) C(41) 1.391(5) yes . .
C(41) C(42) 1.379(5) yes . .
C(42) C(43) 1.396(5) yes . .
C(44) C(45) 1.399(5) yes . .
C(44) C(49) 1.395(5) yes . .
C(45) C(46) 1.379(5) yes . .
C(46) C(47) 1.393(5) yes . .
C(47) C(48) 1.371(6) yes . .
C(48) C(49) 1.396(5) yes . .
C(50) C(51) 1.383(4) yes . .
C(50) C(55) 1.399(5) yes . .
C(51) C(52) 1.388(5) yes . .
C(52) C(53) 1.385(5) yes . .
C(53) C(54) 1.379(5) yes . .
C(54) C(55) 1.380(5) yes . .
Ir(1) H(100) 1.66(6) no . .
C(4) H(1) 0.950 no . .
C(5) H(2) 0.950 no . .
C(6) H(3) 0.950 no . .
C(7) H(4) 0.950 no . .
C(9) H(5) 0.950 no . .
C(10) H(6) 0.950 no . .
C(11) H(7) 0.950 no . .
C(12) H(8) 0.950 no . .
C(13) H(9) 0.950 no . .
C(15) H(10) 0.950 no . .
C(16) H(11) 0.950 no . .
C(17) H(12) 0.950 no . .
C(18) H(13) 0.950 no . .
C(19) H(14) 0.950 no . .
C(22) H(15) 0.950 no . .
C(23) H(16) 0.950 no . .
C(24) H(17) 0.950 no . .
C(25) H(18) 0.950 no . .
C(27) H(19) 0.950 no . .
C(28) H(20) 0.950 no . .
C(29) H(21) 0.950 no . .
C(30) H(22) 0.950 no . .
C(31) H(23) 0.950 no . .
C(33) H(24) 0.950 no . .
C(34) H(25) 0.950 no . .
C(35) H(26) 0.950 no . .
C(36) H(27) 0.950 no . .
C(37) H(28) 0.950 no . .
C(40) H(29) 0.950 no . .
C(41) H(30) 0.950 no . .
C(42) H(31) 0.950 no . .
C(43) H(32) 0.950 no . .
C(45) H(33) 0.950 no . .
C(46) H(34) 0.950 no . .
C(47) H(35) 0.950 no . .
C(48) H(36) 0.950 no . .
C(49) H(37) 0.950 no . .
C(51) H(38) 0.950 no . .
C(52) H(39) 0.950 no . .
C(53) H(40) 0.950 no . .
C(54) H(41) 0.950 no . .
C(55) H(42) 0.950 no . .
C(56) H(43) 0.950 no . .
C(56) H(44) 0.950 no . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ge(1) Ir(1) P(1) 83.39(2) yes . . .
Ge(1) Ir(1) P(2) 83.43(2) yes . . .
Ge(1) Ir(1) P(3) 81.56(2) yes . . .
Ge(1) Ir(1) C(1) 174.18(11) yes . . .
P(1) Ir(1) P(2) 103.34(2) yes . . .
P(1) Ir(1) P(3) 150.47(3) yes . . .
P(1) Ir(1) C(1) 96.42(11) yes . . .
P(2) Ir(1) P(3) 99.99(2) yes . . .
P(2) Ir(1) C(1) 102.24(11) yes . . .
P(3) Ir(1) C(1) 96.04(10) yes . . .
Ir(1) Ge(1) C(2) 108.30(9) yes . . .
Ir(1) Ge(1) C(20) 107.12(10) yes . . .
Ir(1) Ge(1) C(38) 105.96(9) yes . . .
C(2) Ge(1) C(20) 111.05(13) yes . . .
C(2) Ge(1) C(38) 115.50(13) yes . . .
C(20) Ge(1) C(38) 108.47(13) yes . . .
Ir(1) P(1) C(3) 112.56(10) yes . . .
Ir(1) P(1) C(8) 112.44(11) yes . . .
Ir(1) P(1) C(14) 119.31(11) yes . . .
C(3) P(1) C(8) 99.74(15) yes . . .
C(3) P(1) C(14) 107.18(14) yes . . .
C(8) P(1) C(14) 103.50(15) yes . . .
Ir(1) P(2) C(21) 110.61(11) yes . . .
Ir(1) P(2) C(26) 114.79(11) yes . . .
Ir(1) P(2) C(32) 119.12(11) yes . . .
C(21) P(2) C(26) 107.28(16) yes . . .
C(21) P(2) C(32) 103.35(15) yes . . .
C(26) P(2) C(32) 100.39(15) yes . . .
Ir(1) P(3) C(39) 109.99(11) yes . . .
Ir(1) P(3) C(44) 114.36(11) yes . . .
Ir(1) P(3) C(50) 119.68(11) yes . . .
C(39) P(3) C(44) 102.98(14) yes . . .
C(39) P(3) C(50) 102.86(15) yes . . .
C(44) P(3) C(50) 105.15(15) yes . . .
Ir(1) C(1) O(1) 173.9(3) yes . . .
Ge(1) C(2) C(3) 116.0(2) yes . . .
Ge(1) C(2) C(7) 125.0(2) yes . . .
C(3) C(2) C(7) 119.0(2) yes . . .
P(1) C(3) C(2) 119.4(2) yes . . .
P(1) C(3) C(4) 119.9(2) yes . . .
C(2) C(3) C(4) 120.4(2) yes . . .
C(3) C(4) C(5) 119.7(3) yes . . .
C(4) C(5) C(6) 120.0(3) yes . . .
C(5) C(6) C(7) 120.2(3) yes . . .
C(2) C(7) C(6) 120.6(3) yes . . .
P(1) C(8) C(9) 122.8(2) yes . . .
P(1) C(8) C(13) 118.4(2) yes . . .
C(9) C(8) C(13) 118.5(3) yes . . .
C(8) C(9) C(10) 120.1(3) yes . . .
C(9) C(10) C(11) 120.5(3) yes . . .
C(10) C(11) C(12) 120.3(3) yes . . .
C(11) C(12) C(13) 119.7(3) yes . . .
C(8) C(13) C(12) 120.9(3) yes . . .
P(1) C(14) C(15) 117.7(2) yes . . .
P(1) C(14) C(19) 123.3(2) yes . . .
C(15) C(14) C(19) 119.0(3) yes . . .
C(14) C(15) C(16) 120.6(3) yes . . .
C(15) C(16) C(17) 120.2(3) yes . . .
C(16) C(17) C(18) 119.9(3) yes . . .
C(17) C(18) C(19) 120.3(3) yes . . .
C(14) C(19) C(18) 120.0(3) yes . . .
Ge(1) C(20) C(21) 118.5(2) yes . . .
Ge(1) C(20) C(25) 122.1(2) yes . . .
C(21) C(20) C(25) 119.5(3) yes . . .
P(2) C(21) C(20) 118.7(2) yes . . .
P(2) C(21) C(22) 121.7(2) yes . . .
C(20) C(21) C(22) 119.5(3) yes . . .
C(21) C(22) C(23) 119.7(3) yes . . .
C(22) C(23) C(24) 120.6(4) yes . . .
C(23) C(24) C(25) 120.0(3) yes . . .
C(20) C(25) C(24) 120.4(3) yes . . .
P(2) C(26) C(27) 125.4(2) yes . . .
P(2) C(26) C(31) 116.2(2) yes . . .
C(27) C(26) C(31) 118.3(3) yes . . .
C(26) C(27) C(28) 120.8(4) yes . . .
C(27) C(28) C(29) 119.9(4) yes . . .
C(28) C(29) C(30) 120.3(4) yes . . .
C(29) C(30) C(31) 120.7(4) yes . . .
C(26) C(31) C(30) 120.0(4) yes . . .
P(2) C(32) C(33) 119.1(2) yes . . .
P(2) C(32) C(37) 121.7(2) yes . . .
C(33) C(32) C(37) 119.1(3) yes . . .
C(32) C(33) C(34) 119.7(3) yes . . .
C(33) C(34) C(35) 120.8(3) yes . . .
C(34) C(35) C(36) 119.9(4) yes . . .
C(35) C(36) C(37) 119.9(3) yes . . .
C(32) C(37) C(36) 120.4(3) yes . . .
Ge(1) C(38) C(39) 114.6(2) yes . . .
Ge(1) C(38) C(43) 126.3(2) yes . . .
C(39) C(38) C(43) 119.0(3) yes . . .
P(3) C(39) C(38) 119.0(2) yes . . .
P(3) C(39) C(40) 120.4(2) yes . . .
C(38) C(39) C(40) 120.5(3) yes . . .
C(39) C(40) C(41) 119.6(3) yes . . .
C(40) C(41) C(42) 120.4(3) yes . . .
C(41) C(42) C(43) 120.2(3) yes . . .
C(38) C(43) C(42) 120.2(3) yes . . .
P(3) C(44) C(45) 119.9(2) yes . . .
P(3) C(44) C(49) 121.1(2) yes . . .
C(45) C(44) C(49) 118.6(3) yes . . .
C(44) C(45) C(46) 120.7(3) yes . . .
C(45) C(46) C(47) 120.1(3) yes . . .
C(46) C(47) C(48) 120.1(3) yes . . .
C(47) C(48) C(49) 120.1(3) yes . . .
C(44) C(49) C(48) 120.4(3) yes . . .
P(3) C(50) C(51) 119.8(2) yes . . .
P(3) C(50) C(55) 121.2(2) yes . . .
C(51) C(50) C(55) 118.8(3) yes . . .
C(50) C(51) C(52) 120.9(3) yes . . .
C(51) C(52) C(53) 119.5(3) yes . . .
C(52) C(53) C(54) 120.3(3) yes . . .
C(53) C(54) C(55) 120.2(3) yes . . .
C(50) C(55) C(54) 120.3(3) yes . . .
Cl(1) C(56) Cl(2) 113.4(2) yes . . .
F(1) B(1) F(2) 109.7(5) yes . . .
F(1) B(1) F(3) 109.1(5) yes . . .
F(1) B(1) F(4) 108.0(6) yes . . .
F(2) B(1) F(3) 111.6(5) yes . . .
F(2) B(1) F(4) 108.4(6) yes . . .
F(3) B(1) F(4) 109.9(6) yes . . .
Ge(1) Ir(1) H(100) 83(2) no . . .
P(1) Ir(1) H(100) 75.7(19) no . . .
P(2) Ir(1) H(100) 166.0(19) no . . .
P(3) Ir(1) H(100) 77.3(19) no . . .
C(1) Ir(1) H(100) 92(2) no . . .
C(3) C(4) H(1) 119.9 no . . .
C(5) C(4) H(1) 120.3 no . . .
C(4) C(5) H(2) 120.0 no . . .
C(6) C(5) H(2) 119.9 no . . .
C(5) C(6) H(3) 119.7 no . . .
C(7) C(6) H(3) 120.0 no . . .
C(2) C(7) H(4) 119.4 no . . .
C(6) C(7) H(4) 120.0 no . . .
C(8) C(9) H(5) 119.8 no . . .
C(10) C(9) H(5) 120.1 no . . .
C(9) C(10) H(6) 119.6 no . . .
C(11) C(10) H(6) 119.8 no . . .
C(10) C(11) H(7) 119.7 no . . .
C(12) C(11) H(7) 120.1 no . . .
C(11) C(12) H(8) 120.2 no . . .
C(13) C(12) H(8) 120.1 no . . .
C(8) C(13) H(9) 119.2 no . . .
C(12) C(13) H(9) 119.9 no . . .
C(14) C(15) H(10) 119.5 no . . .
C(16) C(15) H(10) 119.9 no . . .
C(15) C(16) H(11) 120.0 no . . .
C(17) C(16) H(11) 119.8 no . . .
C(16) C(17) H(12) 119.8 no . . .
C(18) C(17) H(12) 120.2 no . . .
C(17) C(18) H(13) 119.9 no . . .
C(19) C(18) H(13) 119.8 no . . .
C(14) C(19) H(14) 119.5 no . . .
C(18) C(19) H(14) 120.6 no . . .
C(21) C(22) H(15) 119.6 no . . .
C(23) C(22) H(15) 120.6 no . . .
C(22) C(23) H(16) 119.8 no . . .
C(24) C(23) H(16) 119.6 no . . .
C(23) C(24) H(17) 120.2 no . . .
C(25) C(24) H(17) 119.8 no . . .
C(20) C(25) H(18) 119.5 no . . .
C(24) C(25) H(18) 120.0 no . . .
C(26) C(27) H(19) 119.6 no . . .
C(28) C(27) H(19) 119.6 no . . .
C(27) C(28) H(20) 120.1 no . . .
C(29) C(28) H(20) 120.0 no . . .
C(28) C(29) H(21) 119.4 no . . .
C(30) C(29) H(21) 120.3 no . . .
C(29) C(30) H(22) 119.6 no . . .
C(31) C(30) H(22) 119.7 no . . .
C(26) C(31) H(23) 119.7 no . . .
C(30) C(31) H(23) 120.4 no . . .
C(32) C(33) H(24) 119.9 no . . .
C(34) C(33) H(24) 120.3 no . . .
C(33) C(34) H(25) 119.4 no . . .
C(35) C(34) H(25) 119.8 no . . .
C(34) C(35) H(26) 120.0 no . . .
C(36) C(35) H(26) 120.1 no . . .
C(35) C(36) H(27) 120.1 no . . .
C(37) C(36) H(27) 120.0 no . . .
C(32) C(37) H(28) 119.7 no . . .
C(36) C(37) H(28) 119.8 no . . .
C(39) C(40) H(29) 120.0 no . . .
C(41) C(40) H(29) 120.4 no . . .
C(40) C(41) H(30) 120.0 no . . .
C(42) C(41) H(30) 119.6 no . . .
C(41) C(42) H(31) 120.0 no . . .
C(43) C(42) H(31) 119.7 no . . .
C(38) C(43) H(32) 119.7 no . . .
C(42) C(43) H(32) 120.1 no . . .
C(44) C(45) H(33) 119.4 no . . .
C(46) C(45) H(33) 119.9 no . . .
C(45) C(46) H(34) 120.2 no . . .
C(47) C(46) H(34) 119.7 no . . .
C(46) C(47) H(35) 120.2 no . . .
C(48) C(47) H(35) 119.7 no . . .
C(47) C(48) H(36) 119.9 no . . .
C(49) C(48) H(36) 120.0 no . . .
C(44) C(49) H(37) 119.7 no . . .
C(48) C(49) H(37) 119.9 no . . .
C(50) C(51) H(38) 119.5 no . . .
C(52) C(51) H(38) 119.6 no . . .
C(51) C(52) H(39) 120.3 no . . .
C(53) C(52) H(39) 120.3 no . . .
C(52) C(53) H(40) 119.8 no . . .
C(54) C(53) H(40) 119.9 no . . .
C(53) C(54) H(41) 120.2 no . . .
C(55) C(54) H(41) 119.7 no . . .
C(50) C(55) H(42) 119.4 no . . .
C(54) C(55) H(42) 120.2 no . . .
Cl(1) C(56) H(43) 108.2 no . . .
Cl(1) C(56) H(44) 108.6 no . . .
Cl(2) C(56) H(43) 108.3 no . . .
Cl(2) C(56) H(44) 108.8 no . . .
H(43) C(56) H(44) 109.5 no . . .
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Ge(1) Ir(1) P(1) C(3) -3.83(11) ? . . . .
Ge(1) Ir(1) P(1) C(8) -115.53(11) ? . . . .
Ge(1) Ir(1) P(1) C(14) 123.04(12) ? . . . .
P(1) Ir(1) Ge(1) C(2) 4.75(10) ? . . . .
P(1) Ir(1) Ge(1) C(20) -115.10(10) ? . . . .
P(1) Ir(1) Ge(1) C(38) 129.24(10) ? . . . .
Ge(1) Ir(1) P(2) C(21) 11.26(12) ? . . . .
Ge(1) Ir(1) P(2) C(26) 132.79(12) ? . . . .
Ge(1) Ir(1) P(2) C(32) -108.21(13) ? . . . .
P(2) Ir(1) Ge(1) C(2) 109.06(10) ? . . . .
P(2) Ir(1) Ge(1) C(20) -10.79(10) ? . . . .
P(2) Ir(1) Ge(1) C(38) -126.45(10) ? . . . .
Ge(1) Ir(1) P(3) C(39) 24.30(10) ? . . . .
Ge(1) Ir(1) P(3) C(44) 139.59(12) ? . . . .
Ge(1) Ir(1) P(3) C(50) -94.39(12) ? . . . .
P(3) Ir(1) Ge(1) C(2) -149.77(10) ? . . . .
P(3) Ir(1) Ge(1) C(20) 90.38(10) ? . . . .
P(3) Ir(1) Ge(1) C(38) -25.28(10) ? . . . .
Ge(1) Ir(1) C(1) O(1) -11(4) ? . . . .
C(1) Ir(1) Ge(1) C(2) -83.8(10) ? . . . .
C(1) Ir(1) Ge(1) C(20) 156.4(10) ? . . . .
C(1) Ir(1) Ge(1) C(38) 40.7(10) ? . . . .
P(1) Ir(1) P(2) C(21) 92.84(12) ? . . . .
P(1) Ir(1) P(2) C(26) -145.62(12) ? . . . .
P(1) Ir(1) P(2) C(32) -26.63(13) ? . . . .
P(2) Ir(1) P(1) C(3) -85.44(11) ? . . . .
P(2) Ir(1) P(1) C(8) 162.86(11) ? . . . .
P(2) Ir(1) P(1) C(14) 41.44(12) ? . . . .
P(1) Ir(1) P(3) C(39) -35.83(13) ? . . . .
P(1) Ir(1) P(3) C(44) 79.46(13) ? . . . .
P(1) Ir(1) P(3) C(50) -154.52(13) ? . . . .
P(3) Ir(1) P(1) C(3) 55.89(13) ? . . . .
P(3) Ir(1) P(1) C(8) -55.82(13) ? . . . .
P(3) Ir(1) P(1) C(14) -177.24(12) ? . . . .
P(1) Ir(1) C(1) O(1) -99(3) ? . . . .
C(1) Ir(1) P(1) C(3) 170.32(16) ? . . . .
C(1) Ir(1) P(1) C(8) 58.62(16) ? . . . .
C(1) Ir(1) P(1) C(14) -62.81(16) ? . . . .
P(2) Ir(1) P(3) C(39) 106.04(11) ? . . . .
P(2) Ir(1) P(3) C(44) -138.67(12) ? . . . .
P(2) Ir(1) P(3) C(50) -12.65(13) ? . . . .
P(3) Ir(1) P(2) C(21) -68.94(12) ? . . . .
P(3) Ir(1) P(2) C(26) 52.60(13) ? . . . .
P(3) Ir(1) P(2) C(32) 171.59(13) ? . . . .
P(2) Ir(1) C(1) O(1) 155(3) ? . . . .
C(1) Ir(1) P(2) C(21) -167.43(16) ? . . . .
C(1) Ir(1) P(2) C(26) -45.89(16) ? . . . .
C(1) Ir(1) P(2) C(32) 73.10(17) ? . . . .
P(3) Ir(1) C(1) O(1) 54(3) ? . . . .
C(1) Ir(1) P(3) C(39) -150.36(16) ? . . . .
C(1) Ir(1) P(3) C(44) -35.07(17) ? . . . .
C(1) Ir(1) P(3) C(50) 90.96(17) ? . . . .
Ir(1) Ge(1) C(2) C(3) -5.5(2) ? . . . .
Ir(1) Ge(1) C(2) C(7) 174.0(2) ? . . . .
Ir(1) Ge(1) C(20) C(21) 9.5(2) ? . . . .
Ir(1) Ge(1) C(20) C(25) -170.4(2) ? . . . .
Ir(1) Ge(1) C(38) C(39) 23.8(2) ? . . . .
Ir(1) Ge(1) C(38) C(43) -159.6(2) ? . . . .
C(2) Ge(1) C(20) C(21) -108.6(2) ? . . . .
C(2) Ge(1) C(20) C(25) 71.6(3) ? . . . .
C(20) Ge(1) C(2) C(3) 111.8(2) ? . . . .
C(20) Ge(1) C(2) C(7) -68.6(3) ? . . . .
C(2) Ge(1) C(38) C(39) 143.7(2) ? . . . .
C(2) Ge(1) C(38) C(43) -39.7(3) ? . . . .
C(38) Ge(1) C(2) C(3) -124.1(2) ? . . . .
C(38) Ge(1) C(2) C(7) 55.4(3) ? . . . .
C(20) Ge(1) C(38) C(39) -90.9(2) ? . . . .
C(20) Ge(1) C(38) C(43) 85.7(3) ? . . . .
C(38) Ge(1) C(20) C(21) 123.4(2) ? . . . .
C(38) Ge(1) C(20) C(25) -56.4(3) ? . . . .
Ir(1) P(1) C(3) C(2) 1.6(2) ? . . . .
Ir(1) P(1) C(3) C(4) -173.1(2) ? . . . .
Ir(1) P(1) C(8) C(9) -132.3(2) ? . . . .
Ir(1) P(1) C(8) C(13) 54.1(3) ? . . . .
Ir(1) P(1) C(14) C(15) 60.7(2) ? . . . .
Ir(1) P(1) C(14) C(19) -120.2(2) ? . . . .
C(3) P(1) C(8) C(9) 108.2(3) ? . . . .
C(3) P(1) C(8) C(13) -65.4(3) ? . . . .
C(8) P(1) C(3) C(2) 121.0(2) ? . . . .
C(8) P(1) C(3) C(4) -53.7(3) ? . . . .
C(3) P(1) C(14) C(15) -170.0(2) ? . . . .
C(3) P(1) C(14) C(19) 9.1(3) ? . . . .
C(14) P(1) C(3) C(2) -131.5(2) ? . . . .
C(14) P(1) C(3) C(4) 53.8(3) ? . . . .
C(8) P(1) C(14) C(15) -65.1(2) ? . . . .
C(8) P(1) C(14) C(19) 114.0(3) ? . . . .
C(14) P(1) C(8) C(9) -2.2(3) ? . . . .
C(14) P(1) C(8) C(13) -175.9(2) ? . . . .
Ir(1) P(2) C(21) C(20) -9.2(3) ? . . . .
Ir(1) P(2) C(21) C(22) 173.4(2) ? . . . .
Ir(1) P(2) C(26) C(27) -130.9(3) ? . . . .
Ir(1) P(2) C(26) C(31) 52.8(3) ? . . . .
Ir(1) P(2) C(32) C(33) -67.7(3) ? . . . .
Ir(1) P(2) C(32) C(37) 115.3(2) ? . . . .
C(21) P(2) C(26) C(27) -7.6(3) ? . . . .
C(21) P(2) C(26) C(31) 176.1(2) ? . . . .
C(26) P(2) C(21) C(20) -135.1(2) ? . . . .
C(26) P(2) C(21) C(22) 47.5(3) ? . . . .
C(21) P(2) C(32) C(33) 169.1(2) ? . . . .
C(21) P(2) C(32) C(37) -7.9(3) ? . . . .
C(32) P(2) C(21) C(20) 119.3(2) ? . . . .
C(32) P(2) C(21) C(22) -58.0(3) ? . . . .
C(26) P(2) C(32) C(33) 58.4(3) ? . . . .
C(26) P(2) C(32) C(37) -118.6(3) ? . . . .
C(32) P(2) C(26) C(27) 100.0(3) ? . . . .
C(32) P(2) C(26) C(31) -76.2(2) ? . . . .
Ir(1) P(3) C(39) C(38) -17.6(2) ? . . . .
Ir(1) P(3) C(39) C(40) 162.0(2) ? . . . .
Ir(1) P(3) C(44) C(45) -26.6(3) ? . . . .
Ir(1) P(3) C(44) C(49) 161.0(2) ? . . . .
Ir(1) P(3) C(50) C(51) 87.6(2) ? . . . .
Ir(1) P(3) C(50) C(55) -87.6(2) ? . . . .
C(39) P(3) C(44) C(45) 92.7(2) ? . . . .
C(39) P(3) C(44) C(49) -79.7(3) ? . . . .
C(44) P(3) C(39) C(38) -139.9(2) ? . . . .
C(44) P(3) C(39) C(40) 39.7(3) ? . . . .
C(39) P(3) C(50) C(51) -34.7(3) ? . . . .
C(39) P(3) C(50) C(55) 150.2(2) ? . . . .
C(50) P(3) C(39) C(38) 110.9(2) ? . . . .
C(50) P(3) C(39) C(40) -69.4(2) ? . . . .
C(44) P(3) C(50) C(51) -142.2(2) ? . . . .
C(44) P(3) C(50) C(55) 42.7(3) ? . . . .
C(50) P(3) C(44) C(45) -159.9(2) ? . . . .
C(50) P(3) C(44) C(49) 27.7(3) ? . . . .
Ge(1) C(2) C(3) P(1) 2.7(3) ? . . . .
Ge(1) C(2) C(3) C(4) 177.3(2) ? . . . .
Ge(1) C(2) C(7) C(6) -178.7(2) ? . . . .
C(3) C(2) C(7) C(6) 0.9(5) ? . . . .
C(7) C(2) C(3) P(1) -176.9(2) ? . . . .
C(7) C(2) C(3) C(4) -2.3(4) ? . . . .
P(1) C(3) C(4) C(5) 177.5(2) ? . . . .
C(2) C(3) C(4) C(5) 2.9(5) ? . . . .
C(3) C(4) C(5) C(6) -2.0(5) ? . . . .
C(4) C(5) C(6) C(7) 0.6(5) ? . . . .
C(5) C(6) C(7) C(2) -0.0(4) ? . . . .
P(1) C(8) C(9) C(10) -174.6(3) ? . . . .
P(1) C(8) C(13) C(12) 174.0(3) ? . . . .
C(9) C(8) C(13) C(12) 0.1(4) ? . . . .
C(13) C(8) C(9) C(10) -0.9(5) ? . . . .
C(8) C(9) C(10) C(11) 1.8(6) ? . . . .
C(9) C(10) C(11) C(12) -1.8(6) ? . . . .
C(10) C(11) C(12) C(13) 0.9(6) ? . . . .
C(11) C(12) C(13) C(8) -0.1(4) ? . . . .
P(1) C(14) C(15) C(16) 177.1(2) ? . . . .
P(1) C(14) C(19) C(18) -177.2(3) ? . . . .
C(15) C(14) C(19) C(18) 1.9(5) ? . . . .
C(19) C(14) C(15) C(16) -2.0(5) ? . . . .
C(14) C(15) C(16) C(17) 1.0(5) ? . . . .
C(15) C(16) C(17) C(18) 0.1(4) ? . . . .
C(16) C(17) C(18) C(19) -0.2(4) ? . . . .
C(17) C(18) C(19) C(14) -0.8(6) ? . . . .
Ge(1) C(20) C(21) P(2) -0.3(3) ? . . . .
Ge(1) C(20) C(21) C(22) 177.1(2) ? . . . .
Ge(1) C(20) C(25) C(24) 178.7(3) ? . . . .
C(21) C(20) C(25) C(24) -1.1(6) ? . . . .
C(25) C(20) C(21) P(2) 179.5(2) ? . . . .
C(25) C(20) C(21) C(22) -3.0(5) ? . . . .
P(2) C(21) C(22) C(23) -178.4(3) ? . . . .
C(20) C(21) C(22) C(23) 4.2(6) ? . . . .
C(21) C(22) C(23) C(24) -1.3(7) ? . . . .
C(22) C(23) C(24) C(25) -2.9(8) ? . . . .
C(23) C(24) C(25) C(20) 4.1(7) ? . . . .
P(2) C(26) C(27) C(28) -173.4(3) ? . . . .
P(2) C(26) C(31) C(30) 173.3(2) ? . . . .
C(27) C(26) C(31) C(30) -3.2(5) ? . . . .
C(31) C(26) C(27) C(28) 2.8(5) ? . . . .
C(26) C(27) C(28) C(29) -0.4(6) ? . . . .
C(27) C(28) C(29) C(30) -1.6(6) ? . . . .
C(28) C(29) C(30) C(31) 1.1(6) ? . . . .
C(29) C(30) C(31) C(26) 1.3(6) ? . . . .
P(2) C(32) C(33) C(34) -175.5(3) ? . . . .
P(2) C(32) C(37) C(36) 174.8(3) ? . . . .
C(33) C(32) C(37) C(36) -2.2(5) ? . . . .
C(37) C(32) C(33) C(34) 1.6(5) ? . . . .
C(32) C(33) C(34) C(35) -0.2(4) ? . . . .
C(33) C(34) C(35) C(36) -0.7(6) ? . . . .
C(34) C(35) C(36) C(37) 0.2(5) ? . . . .
C(35) C(36) C(37) C(32) 1.3(6) ? . . . .
Ge(1) C(38) C(39) P(3) -4.7(3) ? . . . .
Ge(1) C(38) C(39) C(40) 175.7(2) ? . . . .
Ge(1) C(38) C(43) C(42) -174.6(2) ? . . . .
C(39) C(38) C(43) C(42) 1.8(5) ? . . . .
C(43) C(38) C(39) P(3) 178.4(2) ? . . . .
C(43) C(38) C(39) C(40) -1.2(4) ? . . . .
P(3) C(39) C(40) C(41) -179.9(2) ? . . . .
C(38) C(39) C(40) C(41) -0.2(4) ? . . . .
C(39) C(40) C(41) C(42) 1.1(5) ? . . . .
C(40) C(41) C(42) C(43) -0.5(5) ? . . . .
C(41) C(42) C(43) C(38) -1.0(5) ? . . . .
P(3) C(44) C(45) C(46) -171.9(3) ? . . . .
P(3) C(44) C(49) C(48) 171.8(3) ? . . . .
C(45) C(44) C(49) C(48) -0.7(5) ? . . . .
C(49) C(44) C(45) C(46) 0.7(5) ? . . . .
C(44) C(45) C(46) C(47) -0.4(5) ? . . . .
C(45) C(46) C(47) C(48) -0.0(6) ? . . . .
C(46) C(47) C(48) C(49) 0.0(5) ? . . . .
C(47) C(48) C(49) C(44) 0.3(5) ? . . . .
P(3) C(50) C(51) C(52) -175.7(2) ? . . . .
P(3) C(50) C(55) C(54) 177.1(2) ? . . . .
C(51) C(50) C(55) C(54) 1.9(5) ? . . . .
C(55) C(50) C(51) C(52) -0.4(5) ? . . . .
C(50) C(51) C(52) C(53) -1.3(5) ? . . . .
C(51) C(52) C(53) C(54) 1.6(6) ? . . . .
C(52) C(53) C(54) C(55) -0.1(4) ? . . . .
C(53) C(54) C(55) C(50) -1.7(5) ? . . . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ir(1) O(1) 3.065(2) ? . .
Ir(1) C(2) 3.548(3) ? . .
Ir(1) C(3) 3.483(3) ? . .
Ir(1) C(8) 3.481(3) ? . .
Ir(1) C(14) 3.591(3) ? . .
Ir(1) C(20) 3.524(3) ? . .
Ir(1) C(21) 3.510(3) ? . .
Ir(1) C(26) 3.590(3) ? . .
Ir(1) C(38) 3.495(3) ? . .
Ir(1) C(39) 3.436(3) ? . .
Ir(1) C(44) 3.520(3) ? . .
Ge(1) P(1) 3.1606(8) ? . .
Ge(1) P(2) 3.2099(9) ? . .
Ge(1) P(3) 3.1078(8) ? . .
Ge(1) C(3) 2.854(3) ? . .
Ge(1) C(7) 2.978(3) ? . .
Ge(1) C(21) 2.889(3) ? . .
Ge(1) C(25) 2.936(3) ? . .
Ge(1) C(39) 2.831(3) ? . .
Ge(1) C(43) 2.993(3) ? . .
Cl(1) Cl(2) 2.9143(19) ? . .
Cl(1) C(36) 3.486(4) ? . 2_455
Cl(1) C(37) 3.487(4) ? . 2_455
Cl(2) Cl(1) 2.9143(19) ? . .
Cl(2) C(40) 3.590(3) ? . .
Cl(2) C(45) 3.457(4) ? . .
P(1) Ge(1) 3.1606(8) ? . .
P(1) C(1) 3.205(3) ? . .
P(1) C(2) 2.804(3) ? . .
P(1) C(4) 2.808(3) ? . .
P(1) C(9) 2.845(3) ? . .
P(1) C(13) 2.790(4) ? . .
P(1) C(15) 2.759(3) ? . .
P(1) C(19) 2.833(3) ? . .
P(2) Ge(1) 3.2099(9) ? . .
P(2) C(1) 3.405(3) ? . .
P(2) C(20) 2.793(3) ? . .
P(2) C(22) 2.841(4) ? . .
P(2) C(27) 2.865(4) ? . .
P(2) C(31) 2.767(4) ? . .
P(2) C(33) 2.805(3) ? . .
P(2) C(37) 2.832(3) ? . .
P(3) Ge(1) 3.1078(8) ? . .
P(3) C(1) 3.201(3) ? . .
P(3) C(38) 2.797(3) ? . .
P(3) C(40) 2.814(3) ? . .
P(3) C(45) 2.806(3) ? . .
P(3) C(49) 2.820(3) ? . .
P(3) C(51) 2.778(3) ? . .
P(3) C(55) 2.810(3) ? . .
F(1) F(2) 2.204(6) ? . .
F(1) F(3) 2.184(7) ? . .
F(1) F(4) 2.217(10) ? . .
F(1) C(7) 3.340(5) ? . 1_655
F(1) C(43) 3.428(5) ? . 1_655
F(1) C(48) 3.302(6) ? . 2_545
F(2) F(1) 2.204(6) ? . .
F(2) F(3) 2.177(7) ? . .
F(2) F(4) 2.183(11) ? . .
F(2) O(1) 3.055(5) ? . .
F(2) C(15) 3.101(6) ? . .
F(2) C(16) 3.198(6) ? . .
F(2) C(52) 3.575(6) ? . 4_555
F(3) F(1) 2.184(7) ? . .
F(3) F(2) 2.177(7) ? . .
F(3) F(4) 2.191(11) ? . .
F(3) O(1) 3.373(6) ? . .
F(3) C(36) 3.523(7) ? . 2_555
F(3) C(42) 3.562(7) ? . 1_655
F(4) F(1) 2.217(10) ? . .
F(4) F(2) 2.183(11) ? . .
F(4) F(3) 2.191(11) ? . .
F(4) O(1) 3.592(10) ? . .
F(4) C(11) 3.378(11) ? . 4_554
F(4) C(12) 3.558(11) ? . 4_554
F(4) C(30) 3.566(10) ? . .
F(4) C(31) 3.567(10) ? . .
O(1) Ir(1) 3.065(2) ? . .
O(1) F(2) 3.055(5) ? . .
O(1) F(3) 3.373(6) ? . .
O(1) F(4) 3.592(10) ? . .
O(1) C(45) 3.462(4) ? . .
O(1) B(1) 3.516(6) ? . .
C(1) P(1) 3.205(3) ? . .
C(1) P(2) 3.405(3) ? . .
C(1) P(3) 3.201(3) ? . .
C(1) C(31) 3.409(6) ? . .
C(1) C(44) 3.487(4) ? . .
C(1) C(45) 3.299(5) ? . .
C(2) Ir(1) 3.548(3) ? . .
C(2) P(1) 2.804(3) ? . .
C(2) C(4) 2.423(4) ? . .
C(2) C(5) 2.794(4) ? . .
C(2) C(6) 2.416(4) ? . .
C(2) C(20) 3.216(4) ? . .
C(2) C(38) 3.295(4) ? . .
C(3) Ir(1) 3.483(3) ? . .
C(3) Ge(1) 2.854(3) ? . .
C(3) C(5) 2.411(4) ? . .
C(3) C(6) 2.778(4) ? . .
C(3) C(7) 2.407(4) ? . .
C(3) C(8) 2.812(4) ? . .
C(3) C(13) 3.297(4) ? . .
C(3) C(14) 2.940(4) ? . .
C(3) C(19) 3.187(4) ? . .
C(4) P(1) 2.808(3) ? . .
C(4) C(2) 2.423(4) ? . .
C(4) C(6) 2.407(4) ? . .
C(4) C(7) 2.780(4) ? . .
C(4) C(8) 3.202(4) ? . .
C(4) C(14) 3.380(4) ? . .
C(4) C(19) 3.247(5) ? . .
C(5) C(2) 2.794(4) ? . .
C(5) C(3) 2.411(4) ? . .
C(5) C(7) 2.403(5) ? . .
C(6) C(2) 2.416(4) ? . .
C(6) C(3) 2.778(4) ? . .
C(6) C(4) 2.407(4) ? . .
C(7) Ge(1) 2.978(3) ? . .
C(7) F(1) 3.340(5) ? . 1_455
C(7) C(3) 2.407(4) ? . .
C(7) C(4) 2.780(4) ? . .
C(7) C(5) 2.403(5) ? . .
C(8) Ir(1) 3.481(3) ? . .
C(8) C(3) 2.812(4) ? . .
C(8) C(4) 3.202(4) ? . .
C(8) C(10) 2.414(4) ? . .
C(8) C(11) 2.786(5) ? . .
C(8) C(12) 2.418(5) ? . .
C(8) C(14) 2.870(4) ? . .
C(8) C(15) 3.354(4) ? . .
C(9) P(1) 2.845(3) ? . .
C(9) C(11) 2.395(5) ? . .
C(9) C(12) 2.772(5) ? . .
C(9) C(13) 2.398(5) ? . .
C(9) C(14) 3.075(5) ? . .
C(9) C(15) 3.205(5) ? . .
C(10) C(8) 2.414(4) ? . .
C(10) C(12) 2.385(6) ? . .
C(10) C(13) 2.759(5) ? . .
C(10) C(42) 3.583(5) ? . 4_555
C(11) F(4) 3.378(11) ? . 4_455
C(11) C(8) 2.786(5) ? . .
C(11) C(9) 2.395(5) ? . .
C(11) C(13) 2.394(5) ? . .
C(11) C(43) 3.553(5) ? . 4_555
C(12) F(4) 3.558(11) ? . 4_455
C(12) C(8) 2.418(5) ? . .
C(12) C(9) 2.772(5) ? . .
C(12) C(10) 2.385(6) ? . .
C(12) C(30) 3.478(6) ? . 4_455
C(13) P(1) 2.790(4) ? . .
C(13) C(3) 3.297(4) ? . .
C(13) C(9) 2.398(5) ? . .
C(13) C(10) 2.759(5) ? . .
C(13) C(11) 2.394(5) ? . .
C(14) Ir(1) 3.591(3) ? . .
C(14) C(3) 2.940(4) ? . .
C(14) C(4) 3.380(4) ? . .
C(14) C(8) 2.870(4) ? . .
C(14) C(9) 3.075(5) ? . .
C(14) C(16) 2.414(4) ? . .
C(14) C(17) 2.790(5) ? . .
C(14) C(18) 2.416(5) ? . .
C(14) C(32) 3.518(4) ? . .
C(14) C(33) 3.482(5) ? . .
C(15) P(1) 2.759(3) ? . .
C(15) F(2) 3.101(6) ? . .
C(15) C(8) 3.354(4) ? . .
C(15) C(9) 3.205(5) ? . .
C(15) C(17) 2.399(5) ? . .
C(15) C(18) 2.772(5) ? . .
C(15) C(19) 2.409(4) ? . .
C(15) C(33) 3.240(5) ? . .
C(16) F(2) 3.198(6) ? . .
C(16) C(14) 2.414(4) ? . .
C(16) C(18) 2.399(5) ? . .
C(16) C(19) 2.779(5) ? . .
C(16) C(33) 3.448(5) ? . .
C(16) C(34) 3.292(5) ? . .
C(17) C(14) 2.790(5) ? . .
C(17) C(15) 2.399(5) ? . .
C(17) C(19) 2.409(5) ? . .
C(17) C(30) 3.528(5) ? . 2_545
C(17) C(34) 3.318(5) ? . .
C(17) C(35) 3.573(5) ? . .
C(18) C(14) 2.416(5) ? . .
C(18) C(15) 2.772(5) ? . .
C(18) C(16) 2.399(5) ? . .
C(18) C(35) 3.568(6) ? . .
C(19) P(1) 2.833(3) ? . .
C(19) C(3) 3.187(4) ? . .
C(19) C(4) 3.247(5) ? . .
C(19) C(15) 2.409(4) ? . .
C(19) C(16) 2.779(5) ? . .
C(19) C(17) 2.409(5) ? . .
C(20) Ir(1) 3.524(3) ? . .
C(20) P(2) 2.793(3) ? . .
C(20) C(2) 3.216(4) ? . .
C(20) C(22) 2.414(5) ? . .
C(20) C(23) 2.773(5) ? . .
C(20) C(24) 2.403(5) ? . .
C(20) C(38) 3.164(4) ? . .
C(21) Ir(1) 3.510(3) ? . .
C(21) Ge(1) 2.889(3) ? . .
C(21) C(23) 2.405(5) ? . .
C(21) C(24) 2.775(5) ? . .
C(21) C(25) 2.405(4) ? . .
C(21) C(26) 2.963(4) ? . .
C(21) C(27) 3.251(5) ? . .
C(21) C(32) 2.894(4) ? . .
C(21) C(37) 3.070(5) ? . .
C(22) P(2) 2.841(4) ? . .
C(22) C(20) 2.414(5) ? . .
C(22) C(24) 2.394(6) ? . .
C(22) C(25) 2.769(5) ? . .
C(22) C(26) 3.382(5) ? . .
C(22) C(27) 3.160(6) ? . .
C(22) C(32) 3.378(5) ? . .
C(22) C(37) 3.182(5) ? . .
C(23) C(20) 2.773(5) ? . .
C(23) C(21) 2.405(5) ? . .
C(23) C(25) 2.387(6) ? . .
C(24) C(20) 2.403(5) ? . .
C(24) C(21) 2.775(5) ? . .
C(24) C(22) 2.394(6) ? . .
C(25) Ge(1) 2.936(3) ? . .
C(25) C(21) 2.405(4) ? . .
C(25) C(22) 2.769(5) ? . .
C(25) C(23) 2.387(6) ? . .
C(26) Ir(1) 3.590(3) ? . .
C(26) C(21) 2.963(4) ? . .
C(26) C(22) 3.382(5) ? . .
C(26) C(28) 2.417(6) ? . .
C(26) C(29) 2.790(6) ? . .
C(26) C(30) 2.422(5) ? . .
C(26) C(32) 2.830(4) ? . .
C(26) C(33) 3.257(5) ? . .
C(26) C(50) 3.449(4) ? . .
C(26) C(55) 3.422(4) ? . .
C(27) P(2) 2.865(4) ? . .
C(27) C(21) 3.251(5) ? . .
C(27) C(22) 3.160(6) ? . .
C(27) C(29) 2.398(6) ? . .
C(27) C(30) 2.757(6) ? . .
C(27) C(31) 2.394(6) ? . .
C(27) C(52) 3.454(5) ? . .
C(27) C(53) 3.345(5) ? . .
C(27) C(54) 3.374(5) ? . .
C(27) C(55) 3.512(5) ? . .
C(28) C(26) 2.417(6) ? . .
C(28) C(30) 2.373(6) ? . .
C(28) C(31) 2.765(6) ? . .
C(28) C(53) 3.333(6) ? . .
C(28) C(54) 3.248(6) ? . .
C(29) C(26) 2.790(6) ? . .
C(29) C(27) 2.398(6) ? . .
C(29) C(31) 2.393(6) ? . .
C(29) C(54) 3.547(6) ? . .
C(30) F(4) 3.566(10) ? . .
C(30) C(12) 3.478(6) ? . 4_554
C(30) C(17) 3.528(5) ? . 2_555
C(30) C(26) 2.422(5) ? . .
C(30) C(27) 2.757(6) ? . .
C(30) C(28) 2.373(6) ? . .
C(31) P(2) 2.767(4) ? . .
C(31) F(4) 3.567(10) ? . .
C(31) C(1) 3.409(6) ? . .
C(31) C(27) 2.394(6) ? . .
C(31) C(28) 2.765(6) ? . .
C(31) C(29) 2.393(6) ? . .
C(31) C(32) 3.407(5) ? . .
C(31) C(33) 3.248(5) ? . .
C(31) C(55) 3.558(5) ? . .
C(32) C(14) 3.518(4) ? . .
C(32) C(21) 2.894(4) ? . .
C(32) C(22) 3.378(5) ? . .
C(32) C(26) 2.830(4) ? . .
C(32) C(31) 3.407(5) ? . .
C(32) C(34) 2.411(5) ? . .
C(32) C(35) 2.789(5) ? . .
C(32) C(36) 2.419(5) ? . .
C(33) P(2) 2.805(3) ? . .
C(33) C(14) 3.482(5) ? . .
C(33) C(15) 3.240(5) ? . .
C(33) C(16) 3.448(5) ? . .
C(33) C(26) 3.257(5) ? . .
C(33) C(31) 3.248(5) ? . .
C(33) C(35) 2.407(5) ? . .
C(33) C(36) 2.776(5) ? . .
C(33) C(37) 2.398(5) ? . .
C(33) C(56) 3.553(6) ? . 4_554
C(34) C(16) 3.292(5) ? . .
C(34) C(17) 3.318(5) ? . .
C(34) C(32) 2.411(5) ? . .
C(34) C(36) 2.383(6) ? . .
C(34) C(37) 2.761(5) ? . .
C(34) C(56) 3.593(6) ? . 4_554
C(35) C(17) 3.573(5) ? . .
C(35) C(18) 3.568(6) ? . .
C(35) C(32) 2.789(5) ? . .
C(35) C(33) 2.407(5) ? . .
C(35) C(37) 2.404(6) ? . .
C(36) Cl(1) 3.486(4) ? . 2_445
C(36) F(3) 3.523(7) ? . 2_545
C(36) C(32) 2.419(5) ? . .
C(36) C(33) 2.776(5) ? . .
C(36) C(34) 2.383(6) ? . .
C(37) Cl(1) 3.487(4) ? . 2_445
C(37) P(2) 2.832(3) ? . .
C(37) C(21) 3.070(5) ? . .
C(37) C(22) 3.182(5) ? . .
C(37) C(33) 2.398(5) ? . .
C(37) C(34) 2.761(5) ? . .
C(37) C(35) 2.404(6) ? . .
C(38) Ir(1) 3.495(3) ? . .
C(38) P(3) 2.797(3) ? . .
C(38) C(2) 3.295(4) ? . .
C(38) C(20) 3.164(4) ? . .
C(38) C(40) 2.425(4) ? . .
C(38) C(41) 2.792(5) ? . .
C(38) C(42) 2.420(5) ? . .
C(39) Ir(1) 3.436(3) ? . .
C(39) Ge(1) 2.831(3) ? . .
C(39) C(41) 2.407(4) ? . .
C(39) C(42) 2.777(4) ? . .
C(39) C(43) 2.408(4) ? . .
C(39) C(44) 2.873(4) ? . .
C(39) C(49) 3.560(4) ? . .
C(39) C(50) 2.859(4) ? . .
C(39) C(51) 3.100(4) ? . .
C(40) Cl(2) 3.590(3) ? . .
C(40) P(3) 2.814(3) ? . .
C(40) C(38) 2.425(4) ? . .
C(40) C(42) 2.403(5) ? . .
C(40) C(43) 2.785(5) ? . .
C(40) C(44) 3.173(4) ? . .
C(40) C(49) 3.351(5) ? . .
C(40) C(50) 3.433(5) ? . .
C(40) C(51) 3.587(5) ? . .
C(41) C(38) 2.792(5) ? . .
C(41) C(39) 2.407(4) ? . .
C(41) C(43) 2.405(5) ? . .
C(42) F(3) 3.562(7) ? . 1_455
C(42) C(10) 3.583(5) ? . 4_454
C(42) C(38) 2.420(5) ? . .
C(42) C(39) 2.777(4) ? . .
C(42) C(40) 2.403(5) ? . .
C(43) Ge(1) 2.993(3) ? . .
C(43) F(1) 3.428(5) ? . 1_455
C(43) C(11) 3.553(5) ? . 4_454
C(43) C(39) 2.408(4) ? . .
C(43) C(40) 2.785(5) ? . .
C(43) C(41) 2.405(5) ? . .
C(44) Ir(1) 3.520(3) ? . .
C(44) C(1) 3.487(4) ? . .
C(44) C(39) 2.873(4) ? . .
C(44) C(40) 3.173(4) ? . .
C(44) C(46) 2.414(5) ? . .
C(44) C(47) 2.791(5) ? . .
C(44) C(48) 2.423(5) ? . .
C(44) C(50) 2.900(4) ? . .
C(44) C(55) 3.253(5) ? . .
C(45) Cl(2) 3.457(4) ? . .
C(45) P(3) 2.806(3) ? . .
C(45) O(1) 3.462(4) ? . .
C(45) C(1) 3.299(5) ? . .
C(45) C(47) 2.402(5) ? . .
C(45) C(48) 2.772(5) ? . .
C(45) C(49) 2.403(5) ? . .
C(46) C(44) 2.414(5) ? . .
C(46) C(48) 2.395(6) ? . .
C(46) C(49) 2.771(5) ? . .
C(47) C(44) 2.791(5) ? . .
C(47) C(45) 2.402(5) ? . .
C(47) C(49) 2.398(5) ? . .
C(48) F(1) 3.302(6) ? . 2_555
C(48) C(44) 2.423(5) ? . .
C(48) C(45) 2.772(5) ? . .
C(48) C(46) 2.395(6) ? . .
C(49) P(3) 2.820(3) ? . .
C(49) C(39) 3.560(4) ? . .
C(49) C(40) 3.351(5) ? . .
C(49) C(45) 2.403(5) ? . .
C(49) C(46) 2.771(5) ? . .
C(49) C(47) 2.398(5) ? . .
C(49) C(50) 3.158(5) ? . .
C(49) C(55) 3.182(5) ? . .
C(50) C(26) 3.449(4) ? . .
C(50) C(39) 2.859(4) ? . .
C(50) C(40) 3.433(5) ? . .
C(50) C(44) 2.900(4) ? . .
C(50) C(49) 3.158(5) ? . .
C(50) C(52) 2.410(5) ? . .
C(50) C(53) 2.779(5) ? . .
C(50) C(54) 2.410(5) ? . .
C(51) P(3) 2.778(3) ? . .
C(51) C(39) 3.100(4) ? . .
C(51) C(40) 3.587(5) ? . .
C(51) C(53) 2.395(5) ? . .
C(51) C(54) 2.763(5) ? . .
C(51) C(55) 2.395(5) ? . .
C(52) F(2) 3.575(6) ? . 4_454
C(52) C(27) 3.454(5) ? . .
C(52) C(50) 2.410(5) ? . .
C(52) C(54) 2.397(5) ? . .
C(52) C(55) 2.770(5) ? . .
C(53) C(27) 3.345(5) ? . .
C(53) C(28) 3.333(6) ? . .
C(53) C(50) 2.779(5) ? . .
C(53) C(51) 2.395(5) ? . .
C(53) C(54) 3.542(5) ? . 3_565
C(53) C(55) 2.391(5) ? . .
C(54) C(27) 3.374(5) ? . .
C(54) C(28) 3.248(6) ? . .
C(54) C(29) 3.547(6) ? . .
C(54) C(50) 2.410(5) ? . .
C(54) C(51) 2.763(5) ? . .
C(54) C(52) 2.397(5) ? . .
C(54) C(53) 3.542(5) ? . 3_565
C(55) P(3) 2.810(3) ? . .
C(55) C(26) 3.422(4) ? . .
C(55) C(27) 3.512(5) ? . .
C(55) C(31) 3.558(5) ? . .
C(55) C(44) 3.253(5) ? . .
C(55) C(49) 3.182(5) ? . .
C(55) C(51) 2.395(5) ? . .
C(55) C(52) 2.770(5) ? . .
C(55) C(53) 2.391(5) ? . .
C(56) C(33) 3.553(6) ? . 4_455
C(56) C(34) 3.593(6) ? . 4_455
B(1) O(1) 3.516(6) ? . .
Ir(1) H(9) 3.423 ? . .
Ir(1) H(23) 3.447 ? . .
Ir(1) H(33) 3.136 ? . .
Ge(1) H(4) 3.079 ? . .
Ge(1) H(18) 3.010 ? . .
Ge(1) H(32) 3.112 ? . .
Ge(1) H(38) 3.570 ? . .
Ge(1) H(100) 2.75(5) ? . .
Cl(1) H(15) 3.591 ? . 2_455
Cl(1) H(15) 2.996 ? . 4_455
Cl(1) H(16) 3.451 ? . 2_455
Cl(1) H(27) 2.925 ? . 2_455
Cl(1) H(28) 2.931 ? . 2_455
Cl(1) H(43) 2.215 ? . .
Cl(1) H(44) 2.220 ? . .
Cl(2) H(8) 3.525 ? . .
Cl(2) H(9) 3.113 ? . .
Cl(2) H(33) 3.347 ? . .
Cl(2) H(34) 3.249 ? . 3_566
Cl(2) H(35) 3.008 ? . 3_566
Cl(2) H(43) 2.247 ? . .
Cl(2) H(44) 2.253 ? . .
Cl(2) H(100) 3.55(5) ? . .
P(1) H(1) 2.891 ? . .
P(1) H(5) 2.952 ? . .
P(1) H(9) 2.851 ? . .
P(1) H(10) 2.821 ? . .
P(1) H(14) 2.943 ? . .
P(1) H(100) 2.51(5) ? . .
P(2) H(15) 2.934 ? . .
P(2) H(19) 2.990 ? . .
P(2) H(23) 2.819 ? . .
P(2) H(24) 2.880 ? . .
P(2) H(28) 2.926 ? . .
P(3) H(29) 2.902 ? . .
P(3) H(33) 2.886 ? . .
P(3) H(37) 2.914 ? . .
P(3) H(38) 2.856 ? . .
P(3) H(42) 2.900 ? . .
P(3) H(100) 2.55(5) ? . .
F(1) H(3) 3.569 ? . 1_655
F(1) H(4) 2.557 ? . 1_655
F(1) H(7) 3.446 ? . 4_554
F(1) H(20) 2.756 ? . 4_555
F(1) H(32) 2.511 ? . 1_655
F(1) H(36) 2.449 ? . 2_545
F(1) H(37) 3.406 ? . 2_545
F(1) H(40) 3.062 ? . 4_555
F(2) H(10) 2.484 ? . .
F(2) H(11) 2.685 ? . .
F(2) H(24) 3.128 ? . .
F(2) H(36) 3.527 ? . 2_545
F(2) H(39) 2.936 ? . 4_555
F(2) H(40) 3.065 ? . 4_555
F(3) H(19) 3.166 ? . 4_555
F(3) H(20) 3.038 ? . 4_555
F(3) H(26) 3.273 ? . 2_555
F(3) H(27) 2.773 ? . 2_555
F(3) H(31) 2.863 ? . 1_655
F(3) H(32) 3.138 ? . 1_655
F(4) H(7) 2.729 ? . 4_554
F(4) H(8) 3.111 ? . 4_554
F(4) H(13) 3.509 ? . 2_555
F(4) H(22) 2.958 ? . .
F(4) H(23) 2.978 ? . .
F(4) H(24) 3.359 ? . .
F(4) H(31) 3.525 ? . 1_655
F(4) H(32) 3.469 ? . 1_655
F(4) H(36) 2.897 ? . 2_545
O(1) H(10) 3.071 ? . .
O(1) H(16) 3.430 ? . 4_555
O(1) H(23) 2.835 ? . .
O(1) H(26) 2.726 ? . 2_555
O(1) H(33) 3.036 ? . .
O(1) H(100) 3.48(5) ? . .
C(1) H(10) 2.924 ? . .
C(1) H(23) 2.634 ? . .
C(1) H(24) 3.499 ? . .
C(1) H(33) 2.771 ? . .
C(1) H(100) 2.60(6) ? . .
C(2) H(1) 3.278 ? . .
C(2) H(3) 3.273 ? . .
C(2) H(4) 2.038 ? . .
C(2) H(9) 3.546 ? . .
C(2) H(21) 3.197 ? . 4_455
C(2) H(30) 3.592 ? . 2_445
C(2) H(32) 3.450 ? . .
C(2) H(100) 3.48(5) ? . .
C(3) H(1) 2.042 ? . .
C(3) H(2) 3.269 ? . .
C(3) H(4) 3.264 ? . .
C(3) H(9) 3.157 ? . .
C(3) H(14) 2.724 ? . .
C(3) H(21) 3.218 ? . 4_455
C(3) H(100) 3.38(5) ? . .
C(4) H(2) 2.041 ? . .
C(4) H(3) 3.263 ? . .
C(4) H(5) 3.228 ? . 3_556
C(4) H(14) 2.668 ? . .
C(4) H(21) 3.184 ? . 4_455
C(5) H(1) 2.044 ? . .
C(5) H(3) 2.032 ? . .
C(5) H(4) 3.260 ? . .
C(5) H(5) 3.056 ? . 3_556
C(5) H(14) 3.587 ? . .
C(5) H(21) 3.174 ? . 4_455
C(5) H(41) 3.409 ? . 4_455
C(6) H(1) 3.265 ? . .
C(6) H(2) 2.034 ? . .
C(6) H(4) 2.035 ? . .
C(6) H(20) 3.571 ? . 4_455
C(6) H(21) 3.162 ? . 4_455
C(6) H(29) 3.073 ? . 2_445
C(6) H(37) 3.114 ? . 2_445
C(6) H(41) 3.228 ? . 4_455
C(7) H(2) 3.260 ? . .
C(7) H(3) 2.035 ? . .
C(7) H(20) 3.347 ? . 4_455
C(7) H(21) 3.170 ? . 4_455
C(7) H(29) 3.078 ? . 2_445
C(7) H(32) 3.221 ? . .
C(7) H(37) 3.287 ? . 2_445
C(8) H(1) 2.961 ? . .
C(8) H(5) 2.039 ? . .
C(8) H(6) 3.268 ? . .
C(8) H(8) 3.274 ? . .
C(8) H(9) 2.038 ? . .
C(8) H(10) 3.176 ? . .
C(8) H(100) 2.78(5) ? . .
C(9) H(1) 3.195 ? . .
C(9) H(1) 3.399 ? . 3_556
C(9) H(2) 3.307 ? . 3_556
C(9) H(6) 2.038 ? . .
C(9) H(7) 3.251 ? . .
C(9) H(9) 3.255 ? . .
C(9) H(10) 3.093 ? . .
C(9) H(39) 3.554 ? . 4_555
C(10) H(5) 2.043 ? . .
C(10) H(7) 2.012 ? . .
C(10) H(8) 3.242 ? . .
C(10) H(13) 3.227 ? . 3_556
C(10) H(14) 3.302 ? . 3_556
C(10) H(18) 3.561 ? . 4_555
C(10) H(38) 3.233 ? . 4_555
C(11) H(5) 3.250 ? . .
C(11) H(6) 2.014 ? . .
C(11) H(8) 2.037 ? . .
C(11) H(9) 3.252 ? . .
C(11) H(13) 2.979 ? . 3_556
C(11) H(18) 3.014 ? . 4_555
C(11) H(22) 3.409 ? . 4_455
C(11) H(32) 3.537 ? . 4_555
C(12) H(6) 3.243 ? . .
C(12) H(7) 2.035 ? . .
C(12) H(9) 2.031 ? . .
C(12) H(13) 3.383 ? . 3_556
C(12) H(17) 3.576 ? . 4_555
C(12) H(21) 3.519 ? . 4_455
C(12) H(22) 2.827 ? . 4_455
C(12) H(35) 3.115 ? . 3_566
C(13) H(5) 3.259 ? . .
C(13) H(7) 3.253 ? . .
C(13) H(8) 2.032 ? . .
C(13) H(21) 3.101 ? . 4_455
C(13) H(22) 3.381 ? . 4_455
C(13) H(33) 3.432 ? . .
C(13) H(100) 2.54(5) ? . .
C(14) H(1) 3.099 ? . .
C(14) H(5) 2.594 ? . .
C(14) H(10) 2.041 ? . .
C(14) H(11) 3.271 ? . .
C(14) H(13) 3.272 ? . .
C(14) H(14) 2.040 ? . .
C(15) H(2) 3.271 ? . 3_556
C(15) H(5) 2.547 ? . .
C(15) H(11) 2.030 ? . .
C(15) H(12) 3.255 ? . .
C(15) H(14) 3.267 ? . .
C(15) H(24) 3.101 ? . .
C(15) H(39) 3.227 ? . 4_555
C(16) H(2) 2.924 ? . 3_556
C(16) H(5) 3.306 ? . .
C(16) H(10) 2.030 ? . .
C(16) H(12) 2.034 ? . .
C(16) H(13) 3.257 ? . .
C(16) H(24) 3.429 ? . .
C(16) H(25) 3.137 ? . .
C(16) H(39) 3.301 ? . 4_555
C(16) H(40) 3.555 ? . 4_555
C(16) H(41) 3.344 ? . 2_545
C(16) H(42) 3.460 ? . 2_545
C(17) H(2) 3.178 ? . 3_556
C(17) H(10) 3.256 ? . .
C(17) H(11) 2.034 ? . .
C(17) H(13) 2.032 ? . .
C(17) H(14) 3.268 ? . .
C(17) H(22) 3.129 ? . 2_545
C(17) H(25) 3.273 ? . .
C(17) H(41) 3.335 ? . 2_545
C(17) H(42) 3.171 ? . 2_545
C(18) H(1) 3.445 ? . 3_556
C(18) H(11) 3.256 ? . .
C(18) H(12) 2.035 ? . .
C(18) H(14) 2.046 ? . .
C(18) H(22) 3.092 ? . 2_545
C(19) H(1) 2.949 ? . .
C(19) H(1) 3.421 ? . 3_556
C(19) H(5) 3.415 ? . .
C(19) H(10) 3.267 ? . .
C(19) H(12) 3.267 ? . .
C(19) H(13) 2.038 ? . .
C(19) H(30) 3.454 ? . 2_445
C(20) H(15) 3.270 ? . .
C(20) H(17) 3.258 ? . .
C(20) H(18) 2.034 ? . .
C(20) H(28) 3.380 ? . .
C(20) H(38) 3.090 ? . .
C(21) H(15) 2.044 ? . .
C(21) H(16) 3.264 ? . .
C(21) H(18) 3.261 ? . .
C(21) H(19) 2.798 ? . .
C(21) H(28) 2.581 ? . .
C(21) H(38) 3.376 ? . .
C(22) H(16) 2.028 ? . .
C(22) H(17) 3.251 ? . .
C(22) H(19) 2.454 ? . .
C(22) H(28) 2.596 ? . .
C(23) H(15) 2.036 ? . .
C(23) H(17) 2.028 ? . .
C(23) H(18) 3.243 ? . .
C(23) H(19) 3.409 ? . .
C(23) H(26) 3.565 ? . 3_555
C(23) H(28) 3.455 ? . .
C(24) H(15) 3.254 ? . .
C(24) H(16) 2.022 ? . .
C(24) H(18) 2.028 ? . .
C(24) H(34) 3.363 ? . 4_454
C(25) H(4) 3.593 ? . .
C(25) H(7) 3.485 ? . 4_454
C(25) H(16) 3.242 ? . .
C(25) H(17) 2.026 ? . .
C(25) H(38) 3.462 ? . .
C(26) H(15) 3.090 ? . .
C(26) H(19) 2.024 ? . .
C(26) H(20) 3.272 ? . .
C(26) H(22) 3.279 ? . .
C(26) H(23) 2.053 ? . .
C(26) H(24) 3.054 ? . .
C(26) H(44) 2.970 ? . 4_554
C(27) H(15) 2.731 ? . .
C(27) H(20) 2.050 ? . .
C(27) H(21) 3.255 ? . .
C(27) H(23) 3.252 ? . .
C(27) H(44) 2.951 ? . 4_554
C(28) H(19) 2.045 ? . .
C(28) H(21) 2.014 ? . .
C(28) H(22) 3.228 ? . .
C(28) H(40) 3.465 ? . .
C(28) H(41) 3.331 ? . .
C(28) H(44) 2.895 ? . 4_554
C(29) H(9) 3.365 ? . 4_554
C(29) H(12) 3.304 ? . 2_555
C(29) H(19) 3.251 ? . .
C(29) H(20) 2.020 ? . .
C(29) H(22) 2.014 ? . .
C(29) H(23) 3.249 ? . .
C(29) H(41) 3.344 ? . .
C(29) H(44) 2.857 ? . 4_554
C(30) H(8) 3.119 ? . 4_554
C(30) H(12) 2.795 ? . 2_555
C(30) H(13) 3.337 ? . 2_555
C(30) H(20) 3.230 ? . .
C(30) H(21) 2.020 ? . .
C(30) H(23) 2.039 ? . .
C(30) H(44) 2.897 ? . 4_554
C(31) H(12) 3.393 ? . 2_555
C(31) H(19) 3.256 ? . .
C(31) H(21) 3.252 ? . .
C(31) H(22) 2.033 ? . .
C(31) H(24) 2.677 ? . .
C(31) H(42) 3.416 ? . .
C(31) H(44) 2.964 ? . 4_554
C(32) H(15) 3.151 ? . .
C(32) H(23) 3.351 ? . .
C(32) H(24) 2.044 ? . .
C(32) H(25) 3.266 ? . .
C(32) H(27) 3.274 ? . .
C(32) H(28) 2.031 ? . .
C(32) H(43) 3.555 ? . 4_554
C(32) H(44) 3.565 ? . 4_554
C(33) H(10) 3.460 ? . .
C(33) H(23) 2.988 ? . .
C(33) H(25) 2.033 ? . .
C(33) H(26) 3.263 ? . .
C(33) H(28) 3.258 ? . .
C(33) H(43) 3.038 ? . 4_554
C(33) H(44) 3.295 ? . 4_554
C(34) H(11) 3.545 ? . .
C(34) H(24) 2.042 ? . .
C(34) H(26) 2.027 ? . .
C(34) H(27) 3.241 ? . .
C(34) H(43) 2.795 ? . 4_554
C(35) H(16) 3.005 ? . 3_555
C(35) H(24) 3.263 ? . .
C(35) H(25) 2.025 ? . .
C(35) H(27) 2.026 ? . .
C(35) H(28) 3.259 ? . .
C(35) H(43) 3.129 ? . 4_554
C(36) H(16) 3.308 ? . 3_555
C(36) H(25) 3.239 ? . .
C(36) H(26) 2.025 ? . .
C(36) H(28) 2.048 ? . .
C(36) H(30) 3.588 ? . 2_445
C(36) H(31) 2.872 ? . 2_445
C(37) H(15) 2.975 ? . .
C(37) H(24) 3.257 ? . .
C(37) H(26) 3.264 ? . .
C(37) H(27) 2.050 ? . .
C(37) H(30) 3.102 ? . 2_445
C(37) H(31) 3.385 ? . 2_445
C(38) H(6) 3.373 ? . 4_454
C(38) H(18) 3.400 ? . .
C(38) H(29) 3.281 ? . .
C(38) H(31) 3.275 ? . .
C(38) H(32) 2.041 ? . .
C(38) H(38) 3.081 ? . .
C(38) H(100) 3.16(5) ? . .
C(39) H(6) 3.429 ? . 4_454
C(39) H(29) 2.042 ? . .
C(39) H(30) 3.266 ? . .
C(39) H(32) 3.267 ? . .
C(39) H(37) 3.566 ? . .
C(39) H(38) 2.671 ? . .
C(39) H(100) 3.10(5) ? . .
C(40) H(6) 3.267 ? . 4_454
C(40) H(30) 2.039 ? . .
C(40) H(31) 3.261 ? . .
C(40) H(37) 3.258 ? . .
C(40) H(38) 3.236 ? . .
C(41) H(6) 3.015 ? . 4_454
C(41) H(14) 3.210 ? . 2_455
C(41) H(28) 3.254 ? . 2_455
C(41) H(29) 2.043 ? . .
C(41) H(31) 2.029 ? . .
C(41) H(32) 3.262 ? . .
C(42) H(6) 2.960 ? . 4_454
C(42) H(7) 3.019 ? . 4_454
C(42) H(14) 3.559 ? . 2_455
C(42) H(27) 3.104 ? . 2_455
C(42) H(29) 3.261 ? . .
C(42) H(30) 2.024 ? . .
C(42) H(32) 2.045 ? . .
C(43) H(4) 3.395 ? . .
C(43) H(6) 3.153 ? . 4_454
C(43) H(7) 2.817 ? . 4_454
C(43) H(18) 3.460 ? . .
C(43) H(20) 3.530 ? . 4_455
C(43) H(30) 3.261 ? . .
C(43) H(31) 2.041 ? . .
C(44) H(29) 2.816 ? . .
C(44) H(33) 2.041 ? . .
C(44) H(34) 3.272 ? . .
C(44) H(36) 3.278 ? . .
C(44) H(37) 2.040 ? . .
C(44) H(42) 2.901 ? . .
C(44) H(100) 3.13(5) ? . .
C(45) H(34) 2.031 ? . .
C(45) H(35) 3.260 ? . .
C(45) H(37) 3.263 ? . .
C(45) H(100) 2.85(5) ? . .
C(46) H(17) 3.355 ? . 4_555
C(46) H(25) 3.435 ? . 2_555
C(46) H(33) 2.028 ? . .
C(46) H(34) 3.176 ? . 3_566
C(46) H(35) 2.043 ? . .
C(46) H(36) 3.253 ? . .
C(46) H(43) 3.295 ? . 3_566
C(47) H(8) 3.178 ? . 3_566
C(47) H(25) 3.068 ? . 2_555
C(47) H(33) 3.260 ? . .
C(47) H(34) 2.039 ? . .
C(47) H(34) 3.493 ? . 3_566
C(47) H(36) 2.020 ? . .
C(47) H(37) 3.253 ? . .
C(47) H(43) 3.127 ? . 3_566
C(48) H(4) 3.449 ? . 2_455
C(48) H(8) 3.599 ? . 3_566
C(48) H(18) 3.493 ? . 2_455
C(48) H(25) 3.000 ? . 2_555
C(48) H(29) 3.512 ? . .
C(48) H(34) 3.249 ? . .
C(48) H(35) 2.018 ? . .
C(48) H(37) 2.042 ? . .
C(49) H(3) 3.465 ? . 2_455
C(49) H(4) 3.405 ? . 2_455
C(49) H(25) 3.314 ? . 2_555
C(49) H(29) 2.633 ? . .
C(49) H(33) 3.261 ? . .
C(49) H(35) 3.255 ? . .
C(49) H(36) 2.044 ? . .
C(49) H(42) 2.847 ? . .
C(50) H(3) 3.326 ? . 2_455
C(50) H(29) 3.297 ? . .
C(50) H(37) 2.707 ? . .
C(50) H(38) 2.027 ? . .
C(50) H(39) 3.266 ? . .
C(50) H(41) 3.266 ? . .
C(50) H(42) 2.041 ? . .
C(51) H(2) 3.434 ? . 2_455
C(51) H(3) 3.371 ? . 2_455
C(51) H(6) 3.399 ? . 4_454
C(51) H(19) 3.352 ? . .
C(51) H(39) 2.039 ? . .
C(51) H(40) 3.253 ? . .
C(51) H(42) 3.251 ? . .
C(52) H(2) 3.080 ? . 2_455
C(52) H(3) 3.436 ? . 2_455
C(52) H(11) 3.358 ? . 4_454
C(52) H(19) 3.095 ? . .
C(52) H(38) 2.033 ? . .
C(52) H(40) 2.032 ? . .
C(52) H(41) 3.255 ? . .
C(53) H(3) 3.421 ? . 2_455
C(53) H(3) 3.559 ? . 4_554
C(53) H(11) 3.256 ? . 4_454
C(53) H(19) 3.286 ? . .
C(53) H(20) 3.269 ? . .
C(53) H(38) 3.252 ? . .
C(53) H(39) 2.036 ? . .
C(53) H(41) 2.030 ? . .
C(53) H(41) 3.079 ? . 3_565
C(53) H(42) 3.249 ? . .
C(54) H(3) 3.377 ? . 2_455
C(54) H(3) 3.468 ? . 4_554
C(54) H(11) 3.469 ? . 2_555
C(54) H(12) 3.286 ? . 2_555
C(54) H(20) 3.474 ? . .
C(54) H(37) 3.590 ? . .
C(54) H(39) 3.255 ? . .
C(54) H(40) 2.028 ? . .
C(54) H(40) 3.185 ? . 3_565
C(54) H(41) 3.428 ? . 3_565
C(54) H(42) 2.031 ? . .
C(55) H(3) 3.343 ? . 2_455
C(55) H(11) 3.532 ? . 2_555
C(55) H(12) 3.090 ? . 2_555
C(55) H(37) 2.662 ? . .
C(55) H(38) 3.254 ? . .
C(55) H(40) 3.248 ? . .
C(55) H(41) 2.026 ? . .
C(56) H(35) 3.211 ? . 3_566
B(1) H(7) 3.557 ? . 4_554
B(1) H(20) 3.412 ? . 4_555
B(1) H(31) 3.571 ? . 1_655
B(1) H(32) 3.208 ? . 1_655
B(1) H(36) 3.118 ? . 2_545
B(1) H(40) 3.524 ? . 4_555
H(1) P(1) 2.891 ? . .
H(1) C(2) 3.278 ? . .
H(1) C(3) 2.042 ? . .
H(1) C(5) 2.044 ? . .
H(1) C(6) 3.265 ? . .
H(1) C(8) 2.961 ? . .
H(1) C(9) 3.195 ? . .
H(1) C(9) 3.399 ? . 3_556
H(1) C(14) 3.099 ? . .
H(1) C(18) 3.445 ? . 3_556
H(1) C(19) 2.949 ? . .
H(1) C(19) 3.421 ? . 3_556
H(1) H(1) 3.055 ? . 3_556
H(1) H(2) 2.348 ? . .
H(1) H(5) 3.232 ? . .
H(1) H(5) 2.814 ? . 3_556
H(1) H(14) 2.559 ? . .
H(2) C(3) 3.269 ? . .
H(2) C(4) 2.041 ? . .
H(2) C(6) 2.034 ? . .
H(2) C(7) 3.260 ? . .
H(2) C(9) 3.307 ? . 3_556
H(2) C(15) 3.271 ? . 3_556
H(2) C(16) 2.924 ? . 3_556
H(2) C(17) 3.178 ? . 3_556
H(2) C(51) 3.434 ? . 2_445
H(2) C(52) 3.080 ? . 2_445
H(2) H(1) 2.348 ? . .
H(2) H(3) 2.331 ? . .
H(2) H(5) 2.448 ? . 3_556
H(2) H(6) 3.400 ? . 3_556
H(2) H(11) 3.100 ? . 3_556
H(2) H(12) 3.477 ? . 3_556
H(2) H(38) 3.568 ? . 2_445
H(2) H(39) 2.995 ? . 2_445
H(2) H(41) 3.139 ? . 4_455
H(3) F(1) 3.569 ? . 1_455
H(3) C(2) 3.273 ? . .
H(3) C(4) 3.263 ? . .
H(3) C(5) 2.032 ? . .
H(3) C(7) 2.035 ? . .
H(3) C(49) 3.465 ? . 2_445
H(3) C(50) 3.326 ? . 2_445
H(3) C(51) 3.371 ? . 2_445
H(3) C(52) 3.436 ? . 2_445
H(3) C(53) 3.421 ? . 2_445
H(3) C(53) 3.559 ? . 4_455
H(3) C(54) 3.377 ? . 2_445
H(3) C(54) 3.468 ? . 4_455
H(3) C(55) 3.343 ? . 2_445
H(3) H(2) 2.331 ? . .
H(3) H(4) 2.337 ? . .
H(3) H(29) 3.151 ? . 2_445
H(3) H(37) 2.545 ? . 2_445
H(3) H(40) 2.968 ? . 4_455
H(3) H(41) 2.784 ? . 4_455
H(4) Ge(1) 3.079 ? . .
H(4) F(1) 2.557 ? . 1_455
H(4) C(2) 2.038 ? . .
H(4) C(3) 3.264 ? . .
H(4) C(5) 3.260 ? . .
H(4) C(6) 2.035 ? . .
H(4) C(25) 3.593 ? . .
H(4) C(43) 3.395 ? . .
H(4) C(48) 3.449 ? . 2_445
H(4) C(49) 3.405 ? . 2_445
H(4) H(3) 2.337 ? . .
H(4) H(18) 2.984 ? . .
H(4) H(20) 3.236 ? . 4_455
H(4) H(29) 3.160 ? . 2_445
H(4) H(32) 2.628 ? . .
H(4) H(36) 2.980 ? . 2_445
H(4) H(37) 2.890 ? . 2_445
H(5) P(1) 2.952 ? . .
H(5) C(4) 3.228 ? . 3_556
H(5) C(5) 3.056 ? . 3_556
H(5) C(8) 2.039 ? . .
H(5) C(10) 2.043 ? . .
H(5) C(11) 3.250 ? . .
H(5) C(13) 3.259 ? . .
H(5) C(14) 2.594 ? . .
H(5) C(15) 2.547 ? . .
H(5) C(16) 3.306 ? . .
H(5) C(19) 3.415 ? . .
H(5) H(1) 3.232 ? . .
H(5) H(1) 2.814 ? . 3_556
H(5) H(2) 2.448 ? . 3_556
H(5) H(6) 2.340 ? . .
H(5) H(10) 2.608 ? . .
H(5) H(39) 3.071 ? . 4_555
H(6) C(8) 3.268 ? . .
H(6) C(9) 2.038 ? . .
H(6) C(11) 2.014 ? . .
H(6) C(12) 3.243 ? . .
H(6) C(38) 3.373 ? . 4_555
H(6) C(39) 3.429 ? . 4_555
H(6) C(40) 3.267 ? . 4_555
H(6) C(41) 3.015 ? . 4_555
H(6) C(42) 2.960 ? . 4_555
H(6) C(43) 3.153 ? . 4_555
H(6) C(51) 3.399 ? . 4_555
H(6) H(2) 3.400 ? . 3_556
H(6) H(5) 2.340 ? . .
H(6) H(7) 2.308 ? . .
H(6) H(13) 3.513 ? . 3_556
H(6) H(14) 3.085 ? . 3_556
H(6) H(30) 3.437 ? . 4_555
H(6) H(31) 3.347 ? . 4_555
H(6) H(38) 2.628 ? . 4_555
H(7) F(1) 3.446 ? . 4_455
H(7) F(4) 2.729 ? . 4_455
H(7) C(9) 3.251 ? . .
H(7) C(10) 2.012 ? . .
H(7) C(12) 2.035 ? . .
H(7) C(13) 3.253 ? . .
H(7) C(25) 3.485 ? . 4_555
H(7) C(42) 3.019 ? . 4_555
H(7) C(43) 2.817 ? . 4_555
H(7) B(1) 3.557 ? . 4_455
H(7) H(6) 2.308 ? . .
H(7) H(8) 2.341 ? . .
H(7) H(13) 3.082 ? . 3_556
H(7) H(18) 2.734 ? . 4_555
H(7) H(22) 3.562 ? . 4_455
H(7) H(31) 2.978 ? . 4_555
H(7) H(32) 2.663 ? . 4_555
H(7) H(36) 3.366 ? . 3_566
H(8) Cl(2) 3.525 ? . .
H(8) F(4) 3.111 ? . 4_455
H(8) C(8) 3.274 ? . .
H(8) C(10) 3.242 ? . .
H(8) C(11) 2.037 ? . .
H(8) C(13) 2.032 ? . .
H(8) C(30) 3.119 ? . 4_455
H(8) C(47) 3.178 ? . 3_566
H(8) C(48) 3.599 ? . 3_566
H(8) H(7) 2.341 ? . .
H(8) H(9) 2.332 ? . .
H(8) H(21) 3.516 ? . 4_455
H(8) H(22) 2.599 ? . 4_455
H(8) H(35) 2.339 ? . 3_566
H(8) H(36) 3.211 ? . 3_566
H(8) H(44) 3.407 ? . .
H(9) Ir(1) 3.423 ? . .
H(9) Cl(2) 3.113 ? . .
H(9) P(1) 2.851 ? . .
H(9) C(2) 3.546 ? . .
H(9) C(3) 3.157 ? . .
H(9) C(8) 2.038 ? . .
H(9) C(9) 3.255 ? . .
H(9) C(11) 3.252 ? . .
H(9) C(12) 2.031 ? . .
H(9) C(29) 3.365 ? . 4_455
H(9) H(8) 2.332 ? . .
H(9) H(21) 2.754 ? . 4_455
H(9) H(22) 3.529 ? . 4_455
H(9) H(33) 3.065 ? . .
H(9) H(100) 1.956 ? . .
H(10) P(1) 2.821 ? . .
H(10) F(2) 2.484 ? . .
H(10) O(1) 3.071 ? . .
H(10) C(1) 2.924 ? . .
H(10) C(8) 3.176 ? . .
H(10) C(9) 3.093 ? . .
H(10) C(14) 2.041 ? . .
H(10) C(16) 2.030 ? . .
H(10) C(17) 3.256 ? . .
H(10) C(19) 3.267 ? . .
H(10) C(33) 3.460 ? . .
H(10) H(5) 2.608 ? . .
H(10) H(11) 2.330 ? . .
H(10) H(24) 3.062 ? . .
H(10) H(39) 2.768 ? . 4_555
H(11) F(2) 2.685 ? . .
H(11) C(14) 3.271 ? . .
H(11) C(15) 2.030 ? . .
H(11) C(17) 2.034 ? . .
H(11) C(18) 3.256 ? . .
H(11) C(34) 3.545 ? . .
H(11) C(52) 3.358 ? . 4_555
H(11) C(53) 3.256 ? . 4_555
H(11) C(54) 3.469 ? . 2_545
H(11) C(55) 3.532 ? . 2_545
H(11) H(2) 3.100 ? . 3_556
H(11) H(10) 2.330 ? . .
H(11) H(12) 2.332 ? . .
H(11) H(25) 3.140 ? . .
H(11) H(39) 2.911 ? . 4_555
H(11) H(40) 2.689 ? . 4_555
H(11) H(41) 2.854 ? . 2_545
H(11) H(42) 3.005 ? . 2_545
H(12) C(15) 3.255 ? . .
H(12) C(16) 2.034 ? . .
H(12) C(18) 2.035 ? . .
H(12) C(19) 3.267 ? . .
H(12) C(29) 3.304 ? . 2_545
H(12) C(30) 2.795 ? . 2_545
H(12) C(31) 3.393 ? . 2_545
H(12) C(54) 3.286 ? . 2_545
H(12) C(55) 3.090 ? . 2_545
H(12) H(2) 3.477 ? . 3_556
H(12) H(11) 2.332 ? . .
H(12) H(13) 2.336 ? . .
H(12) H(21) 3.464 ? . 2_545
H(12) H(22) 2.574 ? . 2_545
H(12) H(23) 3.572 ? . 2_545
H(12) H(25) 3.386 ? . .
H(12) H(41) 2.823 ? . 2_545
H(12) H(42) 2.415 ? . 2_545
H(13) F(4) 3.509 ? . 2_545
H(13) C(10) 3.227 ? . 3_556
H(13) C(11) 2.979 ? . 3_556
H(13) C(12) 3.383 ? . 3_556
H(13) C(14) 3.272 ? . .
H(13) C(16) 3.257 ? . .
H(13) C(17) 2.032 ? . .
H(13) C(19) 2.038 ? . .
H(13) C(30) 3.337 ? . 2_545
H(13) H(6) 3.513 ? . 3_556
H(13) H(7) 3.082 ? . 3_556
H(13) H(12) 2.336 ? . .
H(13) H(14) 2.347 ? . .
H(13) H(22) 2.496 ? . 2_545
H(13) H(31) 3.234 ? . 2_445
H(14) P(1) 2.943 ? . .
H(14) C(3) 2.724 ? . .
H(14) C(4) 2.668 ? . .
H(14) C(5) 3.587 ? . .
H(14) C(10) 3.302 ? . 3_556
H(14) C(14) 2.040 ? . .
H(14) C(15) 3.267 ? . .
H(14) C(17) 3.268 ? . .
H(14) C(18) 2.046 ? . .
H(14) C(41) 3.210 ? . 2_445
H(14) C(42) 3.559 ? . 2_445
H(14) H(1) 2.559 ? . .
H(14) H(6) 3.085 ? . 3_556
H(14) H(13) 2.347 ? . .
H(14) H(30) 2.712 ? . 2_445
H(14) H(31) 3.364 ? . 2_445
H(15) Cl(1) 3.591 ? . 2_445
H(15) Cl(1) 2.996 ? . 4_554
H(15) P(2) 2.934 ? . .
H(15) C(20) 3.270 ? . .
H(15) C(21) 2.044 ? . .
H(15) C(23) 2.036 ? . .
H(15) C(24) 3.254 ? . .
H(15) C(26) 3.090 ? . .
H(15) C(27) 2.731 ? . .
H(15) C(32) 3.151 ? . .
H(15) C(37) 2.975 ? . .
H(15) H(16) 2.337 ? . .
H(15) H(19) 2.113 ? . .
H(15) H(27) 3.202 ? . 3_555
H(15) H(28) 2.603 ? . .
H(16) Cl(1) 3.451 ? . 2_445
H(16) O(1) 3.430 ? . 4_454
H(16) C(21) 3.264 ? . .
H(16) C(22) 2.028 ? . .
H(16) C(24) 2.022 ? . .
H(16) C(25) 3.242 ? . .
H(16) C(35) 3.005 ? . 3_555
H(16) C(36) 3.308 ? . 3_555
H(16) H(15) 2.337 ? . .
H(16) H(17) 2.325 ? . .
H(16) H(26) 2.634 ? . 3_555
H(16) H(27) 3.202 ? . 3_555
H(16) H(34) 3.451 ? . 4_454
H(16) H(43) 3.176 ? . 2_445
H(17) C(12) 3.576 ? . 4_454
H(17) C(20) 3.258 ? . .
H(17) C(22) 3.251 ? . .
H(17) C(23) 2.028 ? . .
H(17) C(25) 2.026 ? . .
H(17) C(46) 3.355 ? . 4_454
H(17) H(16) 2.325 ? . .
H(17) H(18) 2.327 ? . .
H(17) H(33) 3.141 ? . 4_454
H(17) H(34) 2.628 ? . 4_454
H(17) H(35) 3.540 ? . 2_445
H(18) Ge(1) 3.010 ? . .
H(18) C(10) 3.561 ? . 4_454
H(18) C(11) 3.014 ? . 4_454
H(18) C(20) 2.034 ? . .
H(18) C(21) 3.261 ? . .
H(18) C(23) 3.243 ? . .
H(18) C(24) 2.028 ? . .
H(18) C(38) 3.400 ? . .
H(18) C(43) 3.460 ? . .
H(18) C(48) 3.493 ? . 2_445
H(18) H(4) 2.984 ? . .
H(18) H(7) 2.734 ? . 4_454
H(18) H(17) 2.327 ? . .
H(18) H(32) 3.183 ? . .
H(18) H(36) 3.149 ? . 2_445
H(19) P(2) 2.990 ? . .
H(19) F(3) 3.166 ? . 4_454
H(19) C(21) 2.798 ? . .
H(19) C(22) 2.454 ? . .
H(19) C(23) 3.409 ? . .
H(19) C(26) 2.024 ? . .
H(19) C(28) 2.045 ? . .
H(19) C(29) 3.251 ? . .
H(19) C(31) 3.256 ? . .
H(19) C(51) 3.352 ? . .
H(19) C(52) 3.095 ? . .
H(19) C(53) 3.286 ? . .
H(19) H(15) 2.113 ? . .
H(19) H(20) 2.348 ? . .
H(19) H(39) 3.337 ? . .
H(19) H(44) 3.523 ? . 4_554
H(20) F(1) 2.756 ? . 4_454
H(20) F(3) 3.038 ? . 4_454
H(20) C(6) 3.571 ? . 4_554
H(20) C(7) 3.347 ? . 4_554
H(20) C(26) 3.272 ? . .
H(20) C(27) 2.050 ? . .
H(20) C(29) 2.020 ? . .
H(20) C(30) 3.230 ? . .
H(20) C(43) 3.530 ? . 4_554
H(20) C(53) 3.269 ? . .
H(20) C(54) 3.474 ? . .
H(20) B(1) 3.412 ? . 4_454
H(20) H(4) 3.236 ? . 4_554
H(20) H(19) 2.348 ? . .
H(20) H(21) 2.311 ? . .
H(20) H(32) 2.945 ? . 4_554
H(20) H(40) 3.144 ? . .
H(20) H(41) 3.500 ? . .
H(20) H(44) 3.447 ? . 4_554
H(21) C(2) 3.197 ? . 4_554
H(21) C(3) 3.218 ? . 4_554
H(21) C(4) 3.184 ? . 4_554
H(21) C(5) 3.174 ? . 4_554
H(21) C(6) 3.162 ? . 4_554
H(21) C(7) 3.170 ? . 4_554
H(21) C(12) 3.519 ? . 4_554
H(21) C(13) 3.101 ? . 4_554
H(21) C(27) 3.255 ? . .
H(21) C(28) 2.014 ? . .
H(21) C(30) 2.020 ? . .
H(21) C(31) 3.252 ? . .
H(21) H(8) 3.516 ? . 4_554
H(21) H(9) 2.754 ? . 4_554
H(21) H(12) 3.464 ? . 2_555
H(21) H(20) 2.311 ? . .
H(21) H(22) 2.316 ? . .
H(21) H(41) 3.549 ? . .
H(21) H(44) 3.367 ? . 4_554
H(22) F(4) 2.958 ? . .
H(22) C(11) 3.409 ? . 4_554
H(22) C(12) 2.827 ? . 4_554
H(22) C(13) 3.381 ? . 4_554
H(22) C(17) 3.129 ? . 2_555
H(22) C(18) 3.092 ? . 2_555
H(22) C(26) 3.279 ? . .
H(22) C(28) 3.228 ? . .
H(22) C(29) 2.014 ? . .
H(22) C(31) 2.033 ? . .
H(22) H(7) 3.562 ? . 4_554
H(22) H(8) 2.599 ? . 4_554
H(22) H(9) 3.529 ? . 4_554
H(22) H(12) 2.574 ? . 2_555
H(22) H(13) 2.496 ? . 2_555
H(22) H(21) 2.316 ? . .
H(22) H(23) 2.338 ? . .
H(22) H(44) 3.439 ? . 4_554
H(23) Ir(1) 3.447 ? . .
H(23) P(2) 2.819 ? . .
H(23) F(4) 2.978 ? . .
H(23) O(1) 2.835 ? . .
H(23) C(1) 2.634 ? . .
H(23) C(26) 2.053 ? . .
H(23) C(27) 3.252 ? . .
H(23) C(29) 3.249 ? . .
H(23) C(30) 2.039 ? . .
H(23) C(32) 3.351 ? . .
H(23) C(33) 2.988 ? . .
H(23) H(12) 3.572 ? . 2_555
H(23) H(22) 2.338 ? . .
H(23) H(24) 2.231 ? . .
H(23) H(44) 3.552 ? . 4_554
H(24) P(2) 2.880 ? . .
H(24) F(2) 3.128 ? . .
H(24) F(4) 3.359 ? . .
H(24) C(1) 3.499 ? . .
H(24) C(15) 3.101 ? . .
H(24) C(16) 3.429 ? . .
H(24) C(26) 3.054 ? . .
H(24) C(31) 2.677 ? . .
H(24) C(32) 2.044 ? . .
H(24) C(34) 2.042 ? . .
H(24) C(35) 3.263 ? . .
H(24) C(37) 3.257 ? . .
H(24) H(10) 3.062 ? . .
H(24) H(23) 2.231 ? . .
H(24) H(25) 2.337 ? . .
H(24) H(43) 3.369 ? . 4_554
H(24) H(44) 3.354 ? . 4_554
H(25) C(16) 3.137 ? . .
H(25) C(17) 3.273 ? . .
H(25) C(32) 3.266 ? . .
H(25) C(33) 2.033 ? . .
H(25) C(35) 2.025 ? . .
H(25) C(36) 3.239 ? . .
H(25) C(46) 3.435 ? . 2_545
H(25) C(47) 3.068 ? . 2_545
H(25) C(48) 3.000 ? . 2_545
H(25) C(49) 3.314 ? . 2_545
H(25) H(11) 3.140 ? . .
H(25) H(12) 3.386 ? . .
H(25) H(24) 2.337 ? . .
H(25) H(26) 2.324 ? . .
H(25) H(35) 3.410 ? . 2_545
H(25) H(36) 3.294 ? . 2_545
H(25) H(42) 3.586 ? . 2_545
H(25) H(43) 3.011 ? . 4_554
H(26) F(3) 3.273 ? . 2_545
H(26) O(1) 2.726 ? . 2_545
H(26) C(23) 3.565 ? . 3_555
H(26) C(33) 3.263 ? . .
H(26) C(34) 2.027 ? . .
H(26) C(36) 2.025 ? . .
H(26) C(37) 3.264 ? . .
H(26) H(16) 2.634 ? . 3_555
H(26) H(25) 2.324 ? . .
H(26) H(27) 2.327 ? . .
H(26) H(43) 3.504 ? . 4_554
H(27) Cl(1) 2.925 ? . 2_445
H(27) F(3) 2.773 ? . 2_545
H(27) C(32) 3.274 ? . .
H(27) C(34) 3.241 ? . .
H(27) C(35) 2.026 ? . .
H(27) C(37) 2.050 ? . .
H(27) C(42) 3.104 ? . 2_445
H(27) H(15) 3.202 ? . 3_555
H(27) H(16) 3.202 ? . 3_555
H(27) H(26) 2.327 ? . .
H(27) H(28) 2.350 ? . .
H(27) H(30) 3.484 ? . 2_445
H(27) H(31) 2.321 ? . 2_445
H(28) Cl(1) 2.931 ? . 2_445
H(28) P(2) 2.926 ? . .
H(28) C(20) 3.380 ? . .
H(28) C(21) 2.581 ? . .
H(28) C(22) 2.596 ? . .
H(28) C(23) 3.455 ? . .
H(28) C(32) 2.031 ? . .
H(28) C(33) 3.258 ? . .
H(28) C(35) 3.259 ? . .
H(28) C(36) 2.048 ? . .
H(28) C(41) 3.254 ? . 2_445
H(28) H(15) 2.603 ? . .
H(28) H(27) 2.350 ? . .
H(28) H(30) 2.573 ? . 2_445
H(28) H(31) 3.273 ? . 2_445
H(29) P(3) 2.902 ? . .
H(29) C(6) 3.073 ? . 2_455
H(29) C(7) 3.078 ? . 2_455
H(29) C(38) 3.281 ? . .
H(29) C(39) 2.042 ? . .
H(29) C(41) 2.043 ? . .
H(29) C(42) 3.261 ? . .
H(29) C(44) 2.816 ? . .
H(29) C(48) 3.512 ? . .
H(29) C(49) 2.633 ? . .
H(29) C(50) 3.297 ? . .
H(29) H(3) 3.151 ? . 2_455
H(29) H(4) 3.160 ? . 2_455
H(29) H(30) 2.347 ? . .
H(29) H(37) 2.472 ? . .
H(29) H(38) 3.524 ? . .
H(30) C(2) 3.592 ? . 2_455
H(30) C(19) 3.454 ? . 2_455
H(30) C(36) 3.588 ? . 2_455
H(30) C(37) 3.102 ? . 2_455
H(30) C(39) 3.266 ? . .
H(30) C(40) 2.039 ? . .
H(30) C(42) 2.024 ? . .
H(30) C(43) 3.261 ? . .
H(30) H(6) 3.437 ? . 4_454
H(30) H(14) 2.712 ? . 2_455
H(30) H(27) 3.484 ? . 2_455
H(30) H(28) 2.573 ? . 2_455
H(30) H(29) 2.347 ? . .
H(30) H(31) 2.323 ? . .
H(31) F(3) 2.863 ? . 1_455
H(31) F(4) 3.525 ? . 1_455
H(31) C(36) 2.872 ? . 2_455
H(31) C(37) 3.385 ? . 2_455
H(31) C(38) 3.275 ? . .
H(31) C(40) 3.261 ? . .
H(31) C(41) 2.029 ? . .
H(31) C(43) 2.041 ? . .
H(31) B(1) 3.571 ? . 1_455
H(31) H(6) 3.347 ? . 4_454
H(31) H(7) 2.978 ? . 4_454
H(31) H(13) 3.234 ? . 2_455
H(31) H(14) 3.364 ? . 2_455
H(31) H(27) 2.321 ? . 2_455
H(31) H(28) 3.273 ? . 2_455
H(31) H(30) 2.323 ? . .
H(31) H(32) 2.344 ? . .
H(32) Ge(1) 3.112 ? . .
H(32) F(1) 2.511 ? . 1_455
H(32) F(3) 3.138 ? . 1_455
H(32) F(4) 3.469 ? . 1_455
H(32) C(2) 3.450 ? . .
H(32) C(7) 3.221 ? . .
H(32) C(11) 3.537 ? . 4_454
H(32) C(38) 2.041 ? . .
H(32) C(39) 3.267 ? . .
H(32) C(41) 3.262 ? . .
H(32) C(42) 2.045 ? . .
H(32) B(1) 3.208 ? . 1_455
H(32) H(4) 2.628 ? . .
H(32) H(7) 2.663 ? . 4_454
H(32) H(18) 3.183 ? . .
H(32) H(20) 2.945 ? . 4_455
H(32) H(31) 2.344 ? . .
H(33) Ir(1) 3.136 ? . .
H(33) Cl(2) 3.347 ? . .
H(33) P(3) 2.886 ? . .
H(33) O(1) 3.036 ? . .
H(33) C(1) 2.771 ? . .
H(33) C(13) 3.432 ? . .
H(33) C(44) 2.041 ? . .
H(33) C(46) 2.028 ? . .
H(33) C(47) 3.260 ? . .
H(33) C(49) 3.261 ? . .
H(33) H(9) 3.065 ? . .
H(33) H(17) 3.141 ? . 4_555
H(33) H(34) 2.331 ? . .
H(33) H(100) 2.122 ? . .
H(34) Cl(2) 3.249 ? . 3_566
H(34) C(24) 3.363 ? . 4_555
H(34) C(44) 3.272 ? . .
H(34) C(45) 2.031 ? . .
H(34) C(46) 3.176 ? . 3_566
H(34) C(47) 2.039 ? . .
H(34) C(47) 3.493 ? . 3_566
H(34) C(48) 3.249 ? . .
H(34) H(16) 3.451 ? . 4_555
H(34) H(17) 2.628 ? . 4_555
H(34) H(33) 2.331 ? . .
H(34) H(34) 2.812 ? . 3_566
H(34) H(35) 2.342 ? . .
H(34) H(35) 3.386 ? . 3_566
H(34) H(43) 3.069 ? . 3_566
H(35) Cl(2) 3.008 ? . 3_566
H(35) C(12) 3.115 ? . 3_566
H(35) C(45) 3.260 ? . .
H(35) C(46) 2.043 ? . .
H(35) C(48) 2.018 ? . .
H(35) C(49) 3.255 ? . .
H(35) C(56) 3.211 ? . 3_566
H(35) H(8) 2.339 ? . 3_566
H(35) H(17) 3.540 ? . 2_455
H(35) H(25) 3.410 ? . 2_555
H(35) H(34) 2.342 ? . .
H(35) H(34) 3.386 ? . 3_566
H(35) H(36) 2.315 ? . .
H(35) H(43) 2.766 ? . 3_566
H(35) H(44) 3.359 ? . 3_566
H(36) F(1) 2.449 ? . 2_555
H(36) F(2) 3.527 ? . 2_555
H(36) F(4) 2.897 ? . 2_555
H(36) C(44) 3.278 ? . .
H(36) C(46) 3.253 ? . .
H(36) C(47) 2.020 ? . .
H(36) C(49) 2.044 ? . .
H(36) B(1) 3.118 ? . 2_555
H(36) H(4) 2.980 ? . 2_455
H(36) H(7) 3.366 ? . 3_566
H(36) H(8) 3.211 ? . 3_566
H(36) H(18) 3.149 ? . 2_455
H(36) H(25) 3.294 ? . 2_555
H(36) H(35) 2.315 ? . .
H(36) H(37) 2.343 ? . .
H(37) P(3) 2.914 ? . .
H(37) F(1) 3.406 ? . 2_555
H(37) C(6) 3.114 ? . 2_455
H(37) C(7) 3.287 ? . 2_455
H(37) C(39) 3.566 ? . .
H(37) C(40) 3.258 ? . .
H(37) C(44) 2.040 ? . .
H(37) C(45) 3.263 ? . .
H(37) C(47) 3.253 ? . .
H(37) C(48) 2.042 ? . .
H(37) C(50) 2.707 ? . .
H(37) C(54) 3.590 ? . .
H(37) C(55) 2.662 ? . .
H(37) H(3) 2.545 ? . 2_455
H(37) H(4) 2.890 ? . 2_455
H(37) H(29) 2.472 ? . .
H(37) H(36) 2.343 ? . .
H(37) H(42) 2.546 ? . .
H(38) Ge(1) 3.570 ? . .
H(38) P(3) 2.856 ? . .
H(38) C(10) 3.233 ? . 4_454
H(38) C(20) 3.090 ? . .
H(38) C(21) 3.376 ? . .
H(38) C(25) 3.462 ? . .
H(38) C(38) 3.081 ? . .
H(38) C(39) 2.671 ? . .
H(38) C(40) 3.236 ? . .
H(38) C(50) 2.027 ? . .
H(38) C(52) 2.033 ? . .
H(38) C(53) 3.252 ? . .
H(38) C(55) 3.254 ? . .
H(38) H(2) 3.568 ? . 2_455
H(38) H(6) 2.628 ? . 4_454
H(38) H(29) 3.524 ? . .
H(38) H(39) 2.337 ? . .
H(39) F(2) 2.936 ? . 4_454
H(39) C(9) 3.554 ? . 4_454
H(39) C(15) 3.227 ? . 4_454
H(39) C(16) 3.301 ? . 4_454
H(39) C(50) 3.266 ? . .
H(39) C(51) 2.039 ? . .
H(39) C(53) 2.036 ? . .
H(39) C(54) 3.255 ? . .
H(39) H(2) 2.995 ? . 2_455
H(39) H(5) 3.071 ? . 4_454
H(39) H(10) 2.768 ? . 4_454
H(39) H(11) 2.911 ? . 4_454
H(39) H(19) 3.337 ? . .
H(39) H(38) 2.337 ? . .
H(39) H(40) 2.336 ? . .
H(40) F(1) 3.062 ? . 4_454
H(40) F(2) 3.065 ? . 4_454
H(40) C(16) 3.555 ? . 4_454
H(40) C(28) 3.465 ? . .
H(40) C(51) 3.253 ? . .
H(40) C(52) 2.032 ? . .
H(40) C(54) 2.028 ? . .
H(40) C(54) 3.185 ? . 3_565
H(40) C(55) 3.248 ? . .
H(40) B(1) 3.524 ? . 4_454
H(40) H(3) 2.968 ? . 4_554
H(40) H(11) 2.689 ? . 4_454
H(40) H(20) 3.144 ? . .
H(40) H(39) 2.336 ? . .
H(40) H(41) 2.330 ? . .
H(40) H(41) 2.825 ? . 3_565
H(41) C(5) 3.409 ? . 4_554
H(41) C(6) 3.228 ? . 4_554
H(41) C(16) 3.344 ? . 2_555
H(41) C(17) 3.335 ? . 2_555
H(41) C(28) 3.331 ? . .
H(41) C(29) 3.344 ? . .
H(41) C(50) 3.266 ? . .
H(41) C(52) 3.255 ? . .
H(41) C(53) 2.030 ? . .
H(41) C(53) 3.079 ? . 3_565
H(41) C(54) 3.428 ? . 3_565
H(41) C(55) 2.026 ? . .
H(41) H(2) 3.139 ? . 4_554
H(41) H(3) 2.784 ? . 4_554
H(41) H(11) 2.854 ? . 2_555
H(41) H(12) 2.823 ? . 2_555
H(41) H(20) 3.500 ? . .
H(41) H(21) 3.549 ? . .
H(41) H(40) 2.330 ? . .
H(41) H(40) 2.825 ? . 3_565
H(41) H(41) 3.437 ? . 3_565
H(41) H(42) 2.329 ? . .
H(42) P(3) 2.900 ? . .
H(42) C(16) 3.460 ? . 2_555
H(42) C(17) 3.171 ? . 2_555
H(42) C(31) 3.416 ? . .
H(42) C(44) 2.901 ? . .
H(42) C(49) 2.847 ? . .
H(42) C(50) 2.041 ? . .
H(42) C(51) 3.251 ? . .
H(42) C(53) 3.249 ? . .
H(42) C(54) 2.031 ? . .
H(42) H(11) 3.005 ? . 2_555
H(42) H(12) 2.415 ? . 2_555
H(42) H(25) 3.586 ? . 2_555
H(42) H(37) 2.546 ? . .
H(42) H(41) 2.329 ? . .
H(43) Cl(1) 2.215 ? . .
H(43) Cl(2) 2.247 ? . .
H(43) C(32) 3.555 ? . 4_455
H(43) C(33) 3.038 ? . 4_455
H(43) C(34) 2.795 ? . 4_455
H(43) C(35) 3.129 ? . 4_455
H(43) C(46) 3.295 ? . 3_566
H(43) C(47) 3.127 ? . 3_566
H(43) H(16) 3.176 ? . 2_455
H(43) H(24) 3.369 ? . 4_455
H(43) H(25) 3.011 ? . 4_455
H(43) H(26) 3.504 ? . 4_455
H(43) H(34) 3.069 ? . 3_566
H(43) H(35) 2.766 ? . 3_566
H(43) H(44) 1.551 ? . .
H(44) Cl(1) 2.220 ? . .
H(44) Cl(2) 2.253 ? . .
H(44) C(26) 2.970 ? . 4_455
H(44) C(27) 2.951 ? . 4_455
H(44) C(28) 2.895 ? . 4_455
H(44) C(29) 2.857 ? . 4_455
H(44) C(30) 2.897 ? . 4_455
H(44) C(31) 2.964 ? . 4_455
H(44) C(32) 3.565 ? . 4_455
H(44) C(33) 3.295 ? . 4_455
H(44) H(8) 3.407 ? . .
H(44) H(19) 3.523 ? . 4_455
H(44) H(20) 3.447 ? . 4_455
H(44) H(21) 3.367 ? . 4_455
H(44) H(22) 3.439 ? . 4_455
H(44) H(23) 3.552 ? . 4_455
H(44) H(24) 3.354 ? . 4_455
H(44) H(35) 3.359 ? . 3_566
H(44) H(43) 1.551 ? . .
H(100) Ge(1) 2.75(5) ? . .
H(100) Cl(2) 3.55(5) ? . .
H(100) P(1) 2.51(5) ? . .
H(100) P(3) 2.55(5) ? . .
H(100) O(1) 3.48(5) ? . .
H(100) C(1) 2.60(6) ? . .
H(100) C(2) 3.48(5) ? . .
H(100) C(3) 3.38(5) ? . .
H(100) C(8) 2.78(5) ? . .
H(100) C(13) 2.54(5) ? . .
H(100) C(38) 3.16(5) ? . .
H(100) C(39) 3.10(5) ? . .
H(100) C(44) 3.13(5) ? . .
H(100) C(45) 2.85(5) ? . .
H(100) H(9) 1.956 ? . .
H(100) H(33) 2.122 ? . .
#===END of 5
data_6
_database_code_depnum_ccdc_archive 'CCDC 870285'
#TrackingRef 'CifData.cif'
# CHEMICAL DATA
_chemical_formula_moiety 'C55 H43 Ir O P3 Sn, B F4, C H2 Cl2'
_chemical_formula_sum 'C56 H45 B Cl2 F4 Ir O P3 Sn'
_chemical_formula_weight 1295.43
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
# CRYSTAL DATA
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M P21/n
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 14.1693(15)
_cell_length_b 18.8357(14)
_cell_length_c 18.6160(19)
_cell_angle_alpha 90.00
_cell_angle_beta 94.602(3)
_cell_angle_gamma 90.00
_cell_volume 4952.4(8)
_cell_formula_units_Z 4
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 22343
_cell_measurement_theta_min 4.1001
_cell_measurement_theta_max 27.4835
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description Prism
_exptl_crystal_colour Colorless
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.20
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.737
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2544
_exptl_absorpt_coefficient_mu 3.450
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.3781
_exptl_absorpt_correction_T_max 0.5454
_exptl_absorpt_process_details '(Jacobson, 1998)'
_exptl_special_details ?
# EXPERIMENTAL DATA
_diffrn_radiation_wavelength 0.71070
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'Rotating Anode'
_diffrn_radiation_monochromator 'Graphite Monochromator'
_diffrn_radiation_detector CCD
_diffrn_measurement_method '\w or \f'
_diffrn_measurement_device 'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature 200(2)
_diffrn_reflns_number 48499
_diffrn_reflns_av_R_equivalents 0.0352
_diffrn_reflns_av_sigmaI/netI 0.0263
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min 4.10
_diffrn_reflns_theta_max 27.48
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measurement_details
;
scan:
Number of images: 360
Slice: -80.0000 - 100.0000
Image width: 0.5000
Exp time: 5.0000
Rotation axis: Phi
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 35.1097
2theta: 9.8232
scan:
Number of images: 100
Slice: -30.0000 - 20.0000
Image width: 0.5000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 0.0000
XTD: 35.1097
2theta: 9.8232
scan:
Number of images: 100
Slice: -30.0000 - 20.0000
Image width: 0.5000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 90.0000
XTD: 35.1097
2theta: 9.8232
scan:
Number of images: 100
Slice: -30.0000 - 20.0000
Image width: 0.5000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 180.0000
XTD: 35.1097
2theta: 9.8232
;
# REFINEMENT DATA
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total 11267
_reflns_number_gt 10696
_reflns_threshold_expression >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+9.7798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_number_reflns 11267
_refine_ls_number_parameters 636
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0327
_refine_ls_R_factor_gt 0.0294
_refine_ls_wR_factor_ref 0.0646
_refine_ls_wR_factor_gt 0.0634
_refine_ls_goodness_of_fit_ref 1.108
_refine_ls_restrained_S_all 1.108
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 1.238
_refine_diff_density_min -0.899
_refine_diff_density_rms 0.097
_computing_data_collection 'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement CrystalClear
_computing_data_reduction ?
_computing_structure_solution 'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material SHELXL97
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.493197(8) 0.242312(5) 0.288507(6) 0.01363(4) Uani 1 1 d . . .
H1 H 0.455(3) 0.281(2) 0.357(2) 0.040(12) Uiso 1 1 d . . .
C1 C 0.6212(2) 0.27393(17) 0.31593(18) 0.0226(6) Uani 1 1 d . . .
O1 O 0.69208(19) 0.29694(15) 0.33568(18) 0.0438(7) Uani 1 1 d . . .
Sn1 Sn 0.317581(14) 0.209147(10) 0.262147(11) 0.01562(5) Uani 1 1 d . . .
P1 P 0.49177(5) 0.14793(4) 0.37103(4) 0.01571(14) Uani 1 1 d . . .
C2 C 0.2939(2) 0.12808(15) 0.33834(16) 0.0174(6) Uani 1 1 d . . .
C3 C 0.2063(2) 0.09845(16) 0.35004(18) 0.0215(6) Uani 1 1 d . . .
H3 H 0.1510 0.1141 0.3224 0.026 Uiso 1 1 calc R . .
C4 C 0.1996(2) 0.04622(17) 0.40192(18) 0.0238(7) Uani 1 1 d . . .
H4 H 0.1399 0.0255 0.4090 0.029 Uiso 1 1 calc R . .
C5 C 0.2795(2) 0.02446(17) 0.44316(18) 0.0251(7) Uani 1 1 d . . .
H5 H 0.2744 -0.0112 0.4787 0.030 Uiso 1 1 calc R . .
C6 C 0.3673(2) 0.05416(17) 0.43331(18) 0.0241(7) Uani 1 1 d . . .
H6 H 0.4217 0.0397 0.4628 0.029 Uiso 1 1 calc R . .
C7 C 0.3753(2) 0.10573(15) 0.37956(16) 0.0180(6) Uani 1 1 d . . .
C8 C 0.5157(2) 0.17795(16) 0.46483(16) 0.0187(6) Uani 1 1 d . . .
C9 C 0.4601(3) 0.23255(17) 0.48992(18) 0.0257(7) Uani 1 1 d . . .
H9 H 0.4170 0.2571 0.4570 0.031 Uiso 1 1 calc R . .
C10 C 0.4672(3) 0.25127(18) 0.5620(2) 0.0308(8) Uani 1 1 d . . .
H10 H 0.4285 0.2881 0.5783 0.037 Uiso 1 1 calc R . .
C11 C 0.5308(3) 0.2164(2) 0.61052(19) 0.0324(8) Uani 1 1 d . . .
H11 H 0.5357 0.2291 0.6600 0.039 Uiso 1 1 calc R . .
C12 C 0.5868(3) 0.1629(2) 0.5862(2) 0.0340(8) Uani 1 1 d . . .
H12 H 0.6309 0.1393 0.6190 0.041 Uiso 1 1 calc R . .
C13 C 0.5791(2) 0.14327(19) 0.51394(18) 0.0265(7) Uani 1 1 d . . .
H13 H 0.6173 0.1059 0.4980 0.032 Uiso 1 1 calc R . .
C14 C 0.5762(2) 0.07577(16) 0.36419(16) 0.0187(6) Uani 1 1 d . . .
C15 C 0.6724(2) 0.09266(17) 0.37124(17) 0.0224(6) Uani 1 1 d . . .
H15 H 0.6917 0.1408 0.3767 0.027 Uiso 1 1 calc R . .
C16 C 0.7399(2) 0.03967(18) 0.37034(19) 0.0271(7) Uani 1 1 d . . .
H16 H 0.8053 0.0513 0.3761 0.033 Uiso 1 1 calc R . .
C17 C 0.7119(3) -0.03027(18) 0.3610(2) 0.0297(8) Uani 1 1 d . . .
H17 H 0.7583 -0.0667 0.3612 0.036 Uiso 1 1 calc R . .
C18 C 0.6171(3) -0.04745(18) 0.3515(2) 0.0313(8) Uani 1 1 d . . .
H18 H 0.5984 -0.0955 0.3438 0.038 Uiso 1 1 calc R . .
C19 C 0.5490(2) 0.00563(17) 0.35322(19) 0.0250(7) Uani 1 1 d . . .
H19 H 0.4837 -0.0062 0.3468 0.030 Uiso 1 1 calc R . .
P2 P 0.51109(5) 0.18328(4) 0.17465(4) 0.01695(15) Uani 1 1 d . . .
C20 C 0.3114(2) 0.17250(17) 0.15356(17) 0.0221(6) Uani 1 1 d . . .
C21 C 0.2268(3) 0.1582(2) 0.1128(2) 0.0357(9) Uani 1 1 d . . .
H21 H 0.1684 0.1636 0.1340 0.043 Uiso 1 1 calc R . .
C22 C 0.2268(3) 0.1362(3) 0.0418(2) 0.0539(13) Uani 1 1 d . . .
H22 H 0.1687 0.1295 0.0134 0.065 Uiso 1 1 calc R . .
C23 C 0.3115(3) 0.1241(3) 0.0127(2) 0.0555(13) Uani 1 1 d . . .
H23 H 0.3116 0.1075 -0.0355 0.067 Uiso 1 1 calc R . .
C24 C 0.3962(3) 0.1359(2) 0.0527(2) 0.0365(9) Uani 1 1 d . . .
H24 H 0.4542 0.1255 0.0326 0.044 Uiso 1 1 calc R . .
C25 C 0.3974(2) 0.16325(17) 0.12303(17) 0.0232(6) Uani 1 1 d . . .
C26 C 0.5725(2) 0.09707(16) 0.17574(17) 0.0200(6) Uani 1 1 d . . .
C27 C 0.5272(3) 0.03459(18) 0.1527(2) 0.0288(7) Uani 1 1 d . . .
H27 H 0.4612 0.0350 0.1392 0.035 Uiso 1 1 calc R . .
C28 C 0.5779(3) -0.02853(19) 0.1493(2) 0.0386(9) Uani 1 1 d . . .
H28 H 0.5464 -0.0707 0.1328 0.046 Uiso 1 1 calc R . .
C29 C 0.6733(3) -0.0300(2) 0.1699(2) 0.0412(10) Uani 1 1 d . . .
H29 H 0.7079 -0.0730 0.1670 0.049 Uiso 1 1 calc R . .
C30 C 0.7182(3) 0.0307(2) 0.1945(2) 0.0379(9) Uani 1 1 d . . .
H30 H 0.7838 0.0293 0.2098 0.045 Uiso 1 1 calc R . .
C31 C 0.6692(3) 0.09416(19) 0.19739(19) 0.0281(7) Uani 1 1 d . . .
H31 H 0.7015 0.1359 0.2142 0.034 Uiso 1 1 calc R . .
C32 C 0.5838(2) 0.23325(17) 0.11371(18) 0.0229(7) Uani 1 1 d . . .
C33 C 0.5571(3) 0.24538(19) 0.0408(2) 0.0312(8) Uani 1 1 d . . .
H33 H 0.4958 0.2323 0.0208 0.037 Uiso 1 1 calc R . .
C34 C 0.6220(3) 0.2771(2) -0.0025(2) 0.0419(10) Uani 1 1 d . . .
H34 H 0.6042 0.2850 -0.0521 0.050 Uiso 1 1 calc R . .
C35 C 0.7097(3) 0.2966(2) 0.0254(3) 0.0440(11) Uani 1 1 d . . .
H35 H 0.7533 0.3171 -0.0048 0.053 Uiso 1 1 calc R . .
C36 C 0.7354(3) 0.28648(19) 0.0977(2) 0.0384(9) Uani 1 1 d . . .
H36 H 0.7966 0.3004 0.1172 0.046 Uiso 1 1 calc R . .
C37 C 0.6726(3) 0.25613(18) 0.1421(2) 0.0297(8) Uani 1 1 d . . .
H37 H 0.6902 0.2509 0.1922 0.036 Uiso 1 1 calc R . .
P3 P 0.43625(5) 0.35306(4) 0.24646(4) 0.01578(15) Uani 1 1 d . . .
C38 C 0.2491(2) 0.30936(16) 0.26812(16) 0.0181(6) Uani 1 1 d . . .
C39 C 0.1537(2) 0.32114(18) 0.27735(17) 0.0239(7) Uani 1 1 d . . .
H39 H 0.1132 0.2822 0.2854 0.029 Uiso 1 1 calc R . .
C40 C 0.1180(2) 0.3897(2) 0.2747(2) 0.0297(7) Uani 1 1 d . . .
H40 H 0.0529 0.3977 0.2805 0.036 Uiso 1 1 calc R . .
C41 C 0.1766(3) 0.44645(19) 0.2638(2) 0.0311(8) Uani 1 1 d . . .
H41 H 0.1514 0.4932 0.2615 0.037 Uiso 1 1 calc R . .
C42 C 0.2720(2) 0.43573(17) 0.25603(18) 0.0248(7) Uani 1 1 d . . .
H42 H 0.3121 0.4751 0.2491 0.030 Uiso 1 1 calc R . .
C43 C 0.3091(2) 0.36695(16) 0.25847(16) 0.0178(6) Uani 1 1 d . . .
C44 C 0.4436(2) 0.37476(16) 0.15167(16) 0.0193(6) Uani 1 1 d . . .
C45 C 0.3693(2) 0.35547(17) 0.10174(18) 0.0240(7) Uani 1 1 d . . .
H45 H 0.3141 0.3338 0.1176 0.029 Uiso 1 1 calc R . .
C46 C 0.3763(3) 0.36808(19) 0.02877(19) 0.0313(8) Uani 1 1 d . . .
H46 H 0.3263 0.3542 -0.0054 0.038 Uiso 1 1 calc R . .
C47 C 0.4562(3) 0.4009(2) 0.0058(2) 0.0339(8) Uani 1 1 d . . .
H47 H 0.4604 0.4101 -0.0440 0.041 Uiso 1 1 calc R . .
C48 C 0.5295(3) 0.42016(19) 0.0551(2) 0.0320(8) Uani 1 1 d . . .
H48 H 0.5838 0.4430 0.0392 0.038 Uiso 1 1 calc R . .
C49 C 0.5244(2) 0.40643(17) 0.12748(19) 0.0245(7) Uani 1 1 d . . .
H49 H 0.5760 0.4186 0.1610 0.029 Uiso 1 1 calc R . .
C50 C 0.4904(2) 0.42873(16) 0.29641(18) 0.0210(6) Uani 1 1 d . . .
C51 C 0.5215(2) 0.42117(18) 0.36868(19) 0.0263(7) Uani 1 1 d . . .
H51 H 0.5231 0.3753 0.3901 0.032 Uiso 1 1 calc R . .
C52 C 0.5505(3) 0.4799(2) 0.4101(2) 0.0376(9) Uani 1 1 d . . .
H52 H 0.5723 0.4741 0.4594 0.045 Uiso 1 1 calc R . .
C53 C 0.5475(3) 0.5467(2) 0.3793(2) 0.0436(10) Uani 1 1 d . . .
H53 H 0.5658 0.5870 0.4078 0.052 Uiso 1 1 calc R . .
C54 C 0.5183(3) 0.55508(19) 0.3079(2) 0.0376(9) Uani 1 1 d . . .
H54 H 0.5175 0.6010 0.2867 0.045 Uiso 1 1 calc R . .
C55 C 0.4901(3) 0.49656(17) 0.2663(2) 0.0282(7) Uani 1 1 d . . .
H55 H 0.4703 0.5028 0.2168 0.034 Uiso 1 1 calc R . .
B1 B -0.0823(4) 0.2208(3) 0.3126(3) 0.0490(12) Uani 1 1 d . . .
F1 F 0.0009(2) 0.1870(2) 0.3113(3) 0.1018(15) Uani 1 1 d . A .
F2 F -0.0807(14) 0.2509(10) 0.3738(19) 0.136(4) Uani 0.254(7) 1 d P A 1
F3 F -0.097(2) 0.279(2) 0.2664(14) 0.163(4) Uani 0.254(7) 1 d P A 1
F4 F -0.1623(14) 0.1880(11) 0.2959(16) 0.108(3) Uani 0.254(7) 1 d P A 1
F2B F -0.0677(4) 0.2857(3) 0.3432(6) 0.136(4) Uani 0.746(7) 1 d P A 2
F3B F -0.1169(8) 0.2240(7) 0.2432(4) 0.163(4) Uani 0.746(7) 1 d P A 2
F4B F -0.1448(4) 0.1846(3) 0.3479(5) 0.108(3) Uani 0.746(7) 1 d P A 2
C56 C 0.2231(4) 0.4035(3) 0.5103(3) 0.0594(13) Uani 1 1 d . . .
H56 H 0.2123 0.3549 0.5282 0.071 Uiso 1 1 calc R . .
H56A H 0.2442 0.4332 0.5524 0.071 Uiso 1 1 calc R . .
Cl1 Cl 0.11891(10) 0.43597(8) 0.47260(8) 0.0720(4) Uani 1 1 d . . .
Cl2 Cl 0.31476(9) 0.40049(8) 0.45105(7) 0.0610(3) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01244(6) 0.01288(6) 0.01546(6) 0.00072(4) 0.00035(4) -0.00009(4)
C1 0.0167(15) 0.0227(15) 0.0279(17) -0.0014(12) -0.0020(13) 0.0007(12)
O1 0.0210(13) 0.0420(16) 0.067(2) -0.0109(14) -0.0054(13) -0.0079(11)
Sn1 0.01304(9) 0.01638(10) 0.01725(10) 0.00164(7) 0.00013(7) -0.00069(7)
P1 0.0146(3) 0.0143(3) 0.0180(4) 0.0016(3) -0.0004(3) 0.0003(3)
C2 0.0176(14) 0.0157(13) 0.0190(14) 0.0006(11) 0.0029(11) -0.0010(11)
C3 0.0187(15) 0.0207(15) 0.0250(16) -0.0022(12) 0.0002(12) -0.0018(11)
C4 0.0227(16) 0.0240(16) 0.0259(17) -0.0016(12) 0.0100(13) -0.0070(12)
C5 0.0308(18) 0.0223(16) 0.0226(16) 0.0057(12) 0.0049(14) -0.0026(13)
C6 0.0249(17) 0.0233(16) 0.0238(16) 0.0057(12) 0.0009(13) 0.0005(12)
C7 0.0197(15) 0.0151(13) 0.0195(15) 0.0000(11) 0.0032(12) -0.0023(11)
C8 0.0199(15) 0.0194(15) 0.0166(14) 0.0023(11) -0.0005(12) -0.0031(11)
C9 0.0309(18) 0.0234(16) 0.0227(16) 0.0022(12) 0.0020(14) 0.0037(13)
C10 0.040(2) 0.0264(17) 0.0270(18) -0.0040(13) 0.0072(16) 0.0010(14)
C11 0.039(2) 0.039(2) 0.0189(16) -0.0047(14) 0.0010(15) -0.0101(16)
C12 0.0303(19) 0.045(2) 0.0249(18) 0.0020(15) -0.0055(15) 0.0008(16)
C13 0.0265(17) 0.0312(18) 0.0213(16) 0.0023(13) -0.0001(13) 0.0034(13)
C14 0.0207(15) 0.0169(14) 0.0184(14) 0.0042(11) 0.0012(12) 0.0047(11)
C15 0.0205(15) 0.0234(16) 0.0232(16) 0.0011(12) 0.0025(13) 0.0007(12)
C16 0.0213(16) 0.0313(18) 0.0284(18) 0.0035(13) 0.0005(13) 0.0035(13)
C17 0.0300(18) 0.0269(17) 0.0323(19) 0.0045(14) 0.0030(15) 0.0128(14)
C18 0.0334(19) 0.0179(16) 0.043(2) 0.0001(14) 0.0063(16) 0.0067(14)
C19 0.0211(16) 0.0196(15) 0.0339(18) -0.0008(13) 0.0002(14) 0.0015(12)
P2 0.0156(4) 0.0174(4) 0.0182(4) -0.0011(3) 0.0031(3) -0.0005(3)
C20 0.0203(15) 0.0244(16) 0.0208(15) -0.0036(12) -0.0034(12) -0.0004(12)
C21 0.0233(18) 0.047(2) 0.036(2) -0.0155(17) -0.0035(15) -0.0004(15)
C22 0.033(2) 0.085(4) 0.041(3) -0.031(2) -0.0152(19) 0.004(2)
C23 0.044(3) 0.089(4) 0.031(2) -0.030(2) -0.0056(19) 0.005(2)
C24 0.030(2) 0.050(2) 0.029(2) -0.0160(17) 0.0033(15) 0.0035(17)
C25 0.0222(16) 0.0253(16) 0.0214(16) -0.0054(12) -0.0021(13) -0.0002(12)
C26 0.0219(16) 0.0209(15) 0.0183(15) 0.0007(11) 0.0079(12) 0.0033(12)
C27 0.0299(18) 0.0246(17) 0.0332(19) -0.0026(13) 0.0109(15) -0.0025(14)
C28 0.063(3) 0.0232(18) 0.032(2) -0.0044(14) 0.0190(19) 0.0013(17)
C29 0.062(3) 0.032(2) 0.032(2) 0.0051(15) 0.0144(19) 0.0223(19)
C30 0.032(2) 0.049(2) 0.033(2) 0.0080(17) 0.0047(16) 0.0203(17)
C31 0.0272(18) 0.0310(18) 0.0260(17) 0.0042(13) 0.0024(14) 0.0040(14)
C32 0.0274(17) 0.0199(15) 0.0229(16) 0.0016(12) 0.0111(13) 0.0046(12)
C33 0.037(2) 0.0314(18) 0.0262(18) 0.0040(14) 0.0076(16) 0.0084(15)
C34 0.057(3) 0.039(2) 0.033(2) 0.0142(17) 0.0209(19) 0.0129(19)
C35 0.052(3) 0.029(2) 0.057(3) 0.0113(17) 0.037(2) 0.0066(18)
C36 0.035(2) 0.0240(18) 0.059(3) -0.0027(16) 0.0247(19) -0.0064(15)
C37 0.0322(19) 0.0244(17) 0.0341(19) -0.0003(13) 0.0121(16) -0.0009(13)
P3 0.0158(4) 0.0144(3) 0.0171(4) 0.0022(3) 0.0013(3) 0.0005(3)
C38 0.0179(14) 0.0211(14) 0.0150(14) 0.0004(11) -0.0002(11) 0.0039(11)
C39 0.0193(15) 0.0313(17) 0.0212(16) 0.0018(12) 0.0027(12) 0.0027(13)
C40 0.0196(16) 0.0385(19) 0.0313(19) 0.0000(15) 0.0032(14) 0.0101(14)
C41 0.0306(19) 0.0272(17) 0.035(2) 0.0027(14) 0.0022(15) 0.0124(14)
C42 0.0256(17) 0.0218(16) 0.0270(17) 0.0028(12) 0.0019(13) 0.0058(12)
C43 0.0175(14) 0.0197(14) 0.0163(14) 0.0027(11) 0.0025(11) 0.0042(11)
C44 0.0215(15) 0.0175(14) 0.0191(15) 0.0052(11) 0.0034(12) 0.0033(11)
C45 0.0251(17) 0.0241(16) 0.0231(16) 0.0018(12) 0.0028(13) 0.0033(13)
C46 0.037(2) 0.0345(19) 0.0220(17) 0.0018(14) -0.0019(15) 0.0118(15)
C47 0.045(2) 0.0348(19) 0.0223(17) 0.0097(14) 0.0087(16) 0.0125(16)
C48 0.035(2) 0.0282(18) 0.035(2) 0.0094(14) 0.0144(16) 0.0023(15)
C49 0.0240(17) 0.0236(16) 0.0265(17) 0.0042(12) 0.0062(13) 0.0010(12)
C50 0.0174(15) 0.0176(15) 0.0281(17) -0.0016(12) 0.0021(12) 0.0006(11)
C51 0.0272(17) 0.0213(16) 0.0295(18) -0.0028(13) -0.0028(14) 0.0014(13)
C52 0.046(2) 0.0305(19) 0.034(2) -0.0103(15) -0.0093(18) 0.0040(16)
C53 0.053(3) 0.0216(18) 0.054(3) -0.0153(17) -0.013(2) 0.0002(17)
C54 0.042(2) 0.0154(16) 0.054(3) -0.0006(15) -0.0055(19) -0.0012(14)
C55 0.0301(18) 0.0188(16) 0.0353(19) 0.0019(13) -0.0007(15) 0.0005(13)
B1 0.036(3) 0.051(3) 0.060(3) -0.002(3) 0.009(2) -0.005(2)
F1 0.0427(18) 0.084(2) 0.176(4) -0.061(3) -0.005(2) 0.0097(16)
F2 0.076(3) 0.048(4) 0.286(11) -0.062(5) 0.041(5) -0.024(3)
F3 0.198(9) 0.222(11) 0.067(5) 0.024(5) 0.004(5) 0.098(9)
F4 0.074(3) 0.088(3) 0.170(8) 0.057(5) 0.053(5) -0.008(3)
F2B 0.076(3) 0.048(4) 0.286(11) -0.062(5) 0.041(5) -0.024(3)
F3B 0.198(9) 0.222(11) 0.067(5) 0.024(5) 0.004(5) 0.098(9)
F4B 0.074(3) 0.088(3) 0.170(8) 0.057(5) 0.053(5) -0.008(3)
C56 0.055(3) 0.075(4) 0.048(3) 0.017(2) 0.010(2) 0.001(3)
Cl1 0.0607(8) 0.0840(10) 0.0745(9) 0.0345(8) 0.0266(7) 0.0262(7)
Cl2 0.0495(7) 0.0937(10) 0.0408(6) -0.0054(6) 0.0088(5) 0.0135(6)
# MOLECULAR GEOMETRY
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.939(3) . ?
Ir1 P3 2.3482(7) . ?
Ir1 P1 2.3506(8) . ?
Ir1 P2 2.4248(8) . ?
Ir1 Sn1 2.5743(3) . ?
Ir1 H1 1.61(4) . ?
C1 O1 1.127(4) . ?
Sn1 C2 2.129(3) . ?
Sn1 C38 2.129(3) . ?
Sn1 C20 2.131(3) . ?
P1 C14 1.822(3) . ?
P1 C8 1.841(3) . ?
P1 C7 1.850(3) . ?
C2 C3 1.393(4) . ?
C2 C7 1.399(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(4) . ?
C6 H6 0.9500 . ?
C8 C13 1.392(4) . ?
C8 C9 1.398(5) . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.387(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.383(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
P2 C26 1.842(3) . ?
P2 C25 1.848(3) . ?
P2 C32 1.850(3) . ?
C20 C21 1.393(5) . ?
C20 C25 1.395(5) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(5) . ?
C24 H24 0.9500 . ?
C26 C27 1.391(5) . ?
C26 C31 1.398(5) . ?
C27 C28 1.393(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.393(5) . ?
C32 C33 1.399(5) . ?
C33 C34 1.403(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.360(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
P3 C44 1.822(3) . ?
P3 C50 1.836(3) . ?
P3 C43 1.851(3) . ?
C38 C39 1.393(4) . ?
C38 C43 1.399(4) . ?
C39 C40 1.387(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(4) . ?
C42 H42 0.9500 . ?
C44 C45 1.395(5) . ?
C44 C49 1.397(4) . ?
C45 C46 1.390(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.389(5) . ?
C50 C55 1.395(5) . ?
C51 C52 1.393(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
B1 F2 1.27(3) . ?
B1 F4 1.31(2) . ?
B1 F4B 1.332(8) . ?
B1 F1 1.341(6) . ?
B1 F3B 1.347(10) . ?
B1 F2B 1.358(8) . ?
B1 F3 1.40(3) . ?
C56 Cl1 1.697(5) . ?
C56 Cl2 1.771(5) . ?
C56 H56 0.9900 . ?
C56 H56A 0.9900 . ?
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
C1 Ir1 P3 95.98(10) . . ?
C1 Ir1 P1 96.73(10) . . ?
P3 Ir1 P1 150.33(3) . . ?
C1 Ir1 P2 102.11(10) . . ?
P3 Ir1 P2 99.98(3) . . ?
P1 Ir1 P2 103.38(3) . . ?
C1 Ir1 Sn1 174.06(10) . . ?
P3 Ir1 Sn1 81.43(2) . . ?
P1 Ir1 Sn1 83.233(19) . . ?
P2 Ir1 Sn1 83.649(19) . . ?
C1 Ir1 H1 91.3(16) . . ?
P3 Ir1 H1 74.5(15) . . ?
P1 Ir1 H1 78.5(15) . . ?
P2 Ir1 H1 166.1(16) . . ?
Sn1 Ir1 H1 82.9(16) . . ?
O1 C1 Ir1 173.6(3) . . ?
C2 Sn1 C38 120.27(11) . . ?
C2 Sn1 C20 113.77(12) . . ?
C38 Sn1 C20 110.64(12) . . ?
C2 Sn1 Ir1 104.41(8) . . ?
C38 Sn1 Ir1 102.28(8) . . ?
C20 Sn1 Ir1 102.98(9) . . ?
C14 P1 C8 102.92(14) . . ?
C14 P1 C7 106.29(14) . . ?
C8 P1 C7 98.51(14) . . ?
C14 P1 Ir1 118.59(10) . . ?
C8 P1 Ir1 112.15(10) . . ?
C7 P1 Ir1 115.83(10) . . ?
C3 C2 C7 120.0(3) . . ?
C3 C2 Sn1 125.6(2) . . ?
C7 C2 Sn1 114.5(2) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 119.2(3) . . ?
C2 C7 P1 121.7(2) . . ?
C6 C7 P1 118.8(2) . . ?
C13 C8 C9 118.5(3) . . ?
C13 C8 P1 122.6(2) . . ?
C9 C8 P1 118.5(2) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C19 C14 C15 119.3(3) . . ?
C19 C14 P1 123.0(2) . . ?
C15 C14 P1 117.7(2) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.2(3) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C26 P2 C25 102.55(15) . . ?
C26 P2 C32 99.75(14) . . ?
C25 P2 C32 106.89(16) . . ?
C26 P2 Ir1 118.50(10) . . ?
C25 P2 Ir1 113.59(11) . . ?
C32 P2 Ir1 113.90(11) . . ?
C21 C20 C25 119.7(3) . . ?
C21 C20 Sn1 123.2(3) . . ?
C25 C20 Sn1 117.2(2) . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 118.7(3) . . ?
C20 C25 P2 121.0(2) . . ?
C24 C25 P2 120.2(3) . . ?
C27 C26 C31 118.2(3) . . ?
C27 C26 P2 122.5(3) . . ?
C31 C26 P2 119.3(2) . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C37 C32 C33 118.9(3) . . ?
C37 C32 P2 117.1(3) . . ?
C33 C32 P2 123.9(3) . . ?
C32 C33 C34 119.2(4) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 120.3(4) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C44 P3 C50 105.22(15) . . ?
C44 P3 C43 102.52(14) . . ?
C50 P3 C43 101.54(14) . . ?
C44 P3 Ir1 118.50(10) . . ?
C50 P3 Ir1 113.73(10) . . ?
C43 P3 Ir1 113.39(10) . . ?
C39 C38 C43 119.9(3) . . ?
C39 C38 Sn1 126.7(2) . . ?
C43 C38 Sn1 113.3(2) . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 119.4(3) . . ?
C42 C43 P3 119.6(2) . . ?
C38 C43 P3 120.9(2) . . ?
C45 C44 C49 119.4(3) . . ?
C45 C44 P3 119.2(2) . . ?
C49 C44 P3 121.3(2) . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.4(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C44 120.2(3) . . ?
C48 C49 H49 119.9 . . ?
C44 C49 H49 119.9 . . ?
C51 C50 C55 118.2(3) . . ?
C51 C50 P3 119.9(2) . . ?
C55 C50 P3 121.4(3) . . ?
C50 C51 C52 120.8(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C53 C52 C51 119.7(4) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.1(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C50 120.9(3) . . ?
C54 C55 H55 119.6 . . ?
C50 C55 H55 119.6 . . ?
F2 B1 F4 112.2(15) . . ?
F2 B1 F4B 75.6(11) . . ?
F4 B1 F4B 43.7(10) . . ?
F2 B1 F1 106.0(11) . . ?
F4 B1 F1 121.2(11) . . ?
F4B B1 F1 112.8(6) . . ?
F2 B1 F3B 144.9(13) . . ?
F4 B1 F3B 63.3(11) . . ?
F4B B1 F3B 106.9(7) . . ?
F1 B1 F3B 104.9(6) . . ?
F2 B1 F2B 39.8(12) . . ?
F4 B1 F2B 128.8(11) . . ?
F4B B1 F2B 109.9(6) . . ?
F1 B1 F2B 109.3(5) . . ?
F3B B1 F2B 113.1(8) . . ?
F2 B1 F3 101.1(16) . . ?
F4 B1 F3 98.0(18) . . ?
F4B B1 F3 129.2(15) . . ?
F1 B1 F3 116.6(14) . . ?
F3B B1 F3 49.3(14) . . ?
F2B B1 F3 64.0(14) . . ?
Cl1 C56 Cl2 114.3(3) . . ?
Cl1 C56 H56 108.7 . . ?
Cl2 C56 H56 108.7 . . ?
Cl1 C56 H56A 108.7 . . ?
Cl2 C56 H56A 108.7 . . ?
H56 C56 H56A 107.6 . . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 Ir1 C1 O1 55(3) . . . . ?
P1 Ir1 C1 O1 -98(3) . . . . ?
P2 Ir1 C1 O1 157(3) . . . . ?
Sn1 Ir1 C1 O1 -9(4) . . . . ?
C1 Ir1 Sn1 C2 -85.3(10) . . . . ?
P3 Ir1 Sn1 C2 -149.82(8) . . . . ?
P1 Ir1 Sn1 C2 4.70(8) . . . . ?
P2 Ir1 Sn1 C2 109.05(8) . . . . ?
C1 Ir1 Sn1 C38 40.7(10) . . . . ?
P3 Ir1 Sn1 C38 -23.78(8) . . . . ?
P1 Ir1 Sn1 C38 130.75(8) . . . . ?
P2 Ir1 Sn1 C38 -124.91(8) . . . . ?
C1 Ir1 Sn1 C20 155.6(10) . . . . ?
P3 Ir1 Sn1 C20 91.08(9) . . . . ?
P1 Ir1 Sn1 C20 -114.39(9) . . . . ?
P2 Ir1 Sn1 C20 -10.05(9) . . . . ?
C1 Ir1 P1 C14 -61.63(15) . . . . ?
P3 Ir1 P1 C14 -176.42(12) . . . . ?
P2 Ir1 P1 C14 42.56(12) . . . . ?
Sn1 Ir1 P1 C14 124.35(12) . . . . ?
C1 Ir1 P1 C8 58.15(15) . . . . ?
P3 Ir1 P1 C8 -56.63(12) . . . . ?
P2 Ir1 P1 C8 162.34(11) . . . . ?
Sn1 Ir1 P1 C8 -115.86(11) . . . . ?
C1 Ir1 P1 C7 170.15(15) . . . . ?
P3 Ir1 P1 C7 55.36(12) . . . . ?
P2 Ir1 P1 C7 -85.66(11) . . . . ?
Sn1 Ir1 P1 C7 -3.87(11) . . . . ?
C38 Sn1 C2 C3 59.0(3) . . . . ?
C20 Sn1 C2 C3 -75.6(3) . . . . ?
Ir1 Sn1 C2 C3 172.9(2) . . . . ?
C38 Sn1 C2 C7 -119.7(2) . . . . ?
C20 Sn1 C2 C7 105.7(2) . . . . ?
Ir1 Sn1 C2 C7 -5.8(2) . . . . ?
C7 C2 C3 C4 -0.7(5) . . . . ?
Sn1 C2 C3 C4 -179.3(2) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C7 -1.6(5) . . . . ?
C3 C2 C7 C6 -1.0(4) . . . . ?
Sn1 C2 C7 C6 177.8(2) . . . . ?
C3 C2 C7 P1 -175.3(2) . . . . ?
Sn1 C2 C7 P1 3.4(3) . . . . ?
C5 C6 C7 C2 2.1(5) . . . . ?
C5 C6 C7 P1 176.6(3) . . . . ?
C14 P1 C7 C2 -132.9(3) . . . . ?
C8 P1 C7 C2 120.8(3) . . . . ?
Ir1 P1 C7 C2 1.1(3) . . . . ?
C14 P1 C7 C6 52.7(3) . . . . ?
C8 P1 C7 C6 -53.5(3) . . . . ?
Ir1 P1 C7 C6 -173.3(2) . . . . ?
C14 P1 C8 C13 -5.4(3) . . . . ?
C7 P1 C8 C13 103.6(3) . . . . ?
Ir1 P1 C8 C13 -134.0(3) . . . . ?
C14 P1 C8 C9 -177.9(3) . . . . ?
C7 P1 C8 C9 -68.9(3) . . . . ?
Ir1 P1 C8 C9 53.6(3) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
P1 C8 C9 C10 172.1(3) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C10 C11 C12 C13 -0.9(6) . . . . ?
C11 C12 C13 C8 0.9(6) . . . . ?
C9 C8 C13 C12 -0.2(5) . . . . ?
P1 C8 C13 C12 -172.6(3) . . . . ?
C8 P1 C14 C19 114.5(3) . . . . ?
C7 P1 C14 C19 11.4(3) . . . . ?
Ir1 P1 C14 C19 -121.1(3) . . . . ?
C8 P1 C14 C15 -64.8(3) . . . . ?
C7 P1 C14 C15 -167.8(2) . . . . ?
Ir1 P1 C14 C15 59.6(3) . . . . ?
C19 C14 C15 C16 -2.7(5) . . . . ?
P1 C14 C15 C16 176.6(3) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C16 C17 C18 C19 -1.7(6) . . . . ?
C15 C14 C19 C18 2.0(5) . . . . ?
P1 C14 C19 C18 -177.3(3) . . . . ?
C17 C18 C19 C14 0.2(6) . . . . ?
C1 Ir1 P2 C26 72.14(15) . . . . ?
P3 Ir1 P2 C26 170.53(12) . . . . ?
P1 Ir1 P2 C26 -27.90(12) . . . . ?
Sn1 Ir1 P2 C26 -109.37(12) . . . . ?
C1 Ir1 P2 C25 -167.40(15) . . . . ?
P3 Ir1 P2 C25 -69.01(12) . . . . ?
P1 Ir1 P2 C25 92.57(12) . . . . ?
Sn1 Ir1 P2 C25 11.10(12) . . . . ?
C1 Ir1 P2 C32 -44.70(15) . . . . ?
P3 Ir1 P2 C32 53.70(12) . . . . ?
P1 Ir1 P2 C32 -144.73(12) . . . . ?
Sn1 Ir1 P2 C32 133.80(12) . . . . ?
C2 Sn1 C20 C21 77.1(3) . . . . ?
C38 Sn1 C20 C21 -61.9(3) . . . . ?
Ir1 Sn1 C20 C21 -170.5(3) . . . . ?
C2 Sn1 C20 C25 -103.3(3) . . . . ?
C38 Sn1 C20 C25 117.7(3) . . . . ?
Ir1 Sn1 C20 C25 9.1(3) . . . . ?
C25 C20 C21 C22 -1.3(6) . . . . ?
Sn1 C20 C21 C22 178.3(4) . . . . ?
C20 C21 C22 C23 4.1(8) . . . . ?
C21 C22 C23 C24 -2.1(9) . . . . ?
C22 C23 C24 C25 -2.6(8) . . . . ?
C21 C20 C25 C24 -3.4(5) . . . . ?
Sn1 C20 C25 C24 177.0(3) . . . . ?
C21 C20 C25 P2 178.8(3) . . . . ?
Sn1 C20 C25 P2 -0.8(4) . . . . ?
C23 C24 C25 C20 5.3(6) . . . . ?
C23 C24 C25 P2 -176.8(4) . . . . ?
C26 P2 C25 C20 120.2(3) . . . . ?
C32 P2 C25 C20 -135.4(3) . . . . ?
Ir1 P2 C25 C20 -8.9(3) . . . . ?
C26 P2 C25 C24 -57.6(3) . . . . ?
C32 P2 C25 C24 46.8(3) . . . . ?
Ir1 P2 C25 C24 173.3(3) . . . . ?
C25 P2 C26 C27 -10.2(3) . . . . ?
C32 P2 C26 C27 -120.0(3) . . . . ?
Ir1 P2 C26 C27 115.8(3) . . . . ?
C25 P2 C26 C31 166.9(3) . . . . ?
C32 P2 C26 C31 57.1(3) . . . . ?
Ir1 P2 C26 C31 -67.1(3) . . . . ?
C31 C26 C27 C28 -2.0(5) . . . . ?
P2 C26 C27 C28 175.2(3) . . . . ?
C26 C27 C28 C29 1.0(6) . . . . ?
C27 C28 C29 C30 0.8(6) . . . . ?
C28 C29 C30 C31 -1.6(6) . . . . ?
C29 C30 C31 C26 0.6(6) . . . . ?
C27 C26 C31 C30 1.2(5) . . . . ?
P2 C26 C31 C30 -176.1(3) . . . . ?
C26 P2 C32 C37 -75.5(3) . . . . ?
C25 P2 C32 C37 178.1(2) . . . . ?
Ir1 P2 C32 C37 51.8(3) . . . . ?
C26 P2 C32 C33 100.6(3) . . . . ?
C25 P2 C32 C33 -5.8(3) . . . . ?
Ir1 P2 C32 C33 -132.1(3) . . . . ?
C37 C32 C33 C34 3.0(5) . . . . ?
P2 C32 C33 C34 -173.0(3) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
C34 C35 C36 C37 0.4(6) . . . . ?
C35 C36 C37 C32 2.2(5) . . . . ?
C33 C32 C37 C36 -3.9(5) . . . . ?
P2 C32 C37 C36 172.4(3) . . . . ?
C1 Ir1 P3 C44 90.75(16) . . . . ?
P1 Ir1 P3 C44 -154.29(12) . . . . ?
P2 Ir1 P3 C44 -12.69(12) . . . . ?
Sn1 Ir1 P3 C44 -94.64(12) . . . . ?
C1 Ir1 P3 C50 -33.65(15) . . . . ?
P1 Ir1 P3 C50 81.31(13) . . . . ?
P2 Ir1 P3 C50 -137.10(12) . . . . ?
Sn1 Ir1 P3 C50 140.96(12) . . . . ?
C1 Ir1 P3 C43 -149.00(15) . . . . ?
P1 Ir1 P3 C43 -34.04(13) . . . . ?
P2 Ir1 P3 C43 107.55(11) . . . . ?
Sn1 Ir1 P3 C43 25.60(11) . . . . ?
C2 Sn1 C38 C39 -46.6(3) . . . . ?
C20 Sn1 C38 C39 89.3(3) . . . . ?
Ir1 Sn1 C38 C39 -161.5(3) . . . . ?
C2 Sn1 C38 C43 136.2(2) . . . . ?
C20 Sn1 C38 C43 -87.9(2) . . . . ?
Ir1 Sn1 C38 C43 21.2(2) . . . . ?
C43 C38 C39 C40 2.0(5) . . . . ?
Sn1 C38 C39 C40 -175.1(2) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C39 C40 C41 C42 -0.7(6) . . . . ?
C40 C41 C42 C43 0.8(5) . . . . ?
C41 C42 C43 C38 0.6(5) . . . . ?
C41 C42 C43 P3 178.9(3) . . . . ?
C39 C38 C43 C42 -1.9(4) . . . . ?
Sn1 C38 C43 C42 175.5(2) . . . . ?
C39 C38 C43 P3 179.7(2) . . . . ?
Sn1 C38 C43 P3 -2.8(3) . . . . ?
C44 P3 C43 C42 -69.6(3) . . . . ?
C50 P3 C43 C42 39.1(3) . . . . ?
Ir1 P3 C43 C42 161.5(2) . . . . ?
C44 P3 C43 C38 108.8(3) . . . . ?
C50 P3 C43 C38 -142.6(3) . . . . ?
Ir1 P3 C43 C38 -20.2(3) . . . . ?
C50 P3 C44 C45 -143.1(3) . . . . ?
C43 P3 C44 C45 -37.3(3) . . . . ?
Ir1 P3 C44 C45 88.4(3) . . . . ?
C50 P3 C44 C49 40.8(3) . . . . ?
C43 P3 C44 C49 146.6(3) . . . . ?
Ir1 P3 C44 C49 -87.7(3) . . . . ?
C49 C44 C45 C46 -0.2(5) . . . . ?
P3 C44 C45 C46 -176.4(3) . . . . ?
C44 C45 C46 C47 -1.1(5) . . . . ?
C45 C46 C47 C48 0.9(5) . . . . ?
C46 C47 C48 C49 0.6(5) . . . . ?
C47 C48 C49 C44 -1.9(5) . . . . ?
C45 C44 C49 C48 1.7(5) . . . . ?
P3 C44 C49 C48 177.8(3) . . . . ?
C44 P3 C50 C51 -161.1(3) . . . . ?
C43 P3 C50 C51 92.3(3) . . . . ?
Ir1 P3 C50 C51 -29.8(3) . . . . ?
C44 P3 C50 C55 27.3(3) . . . . ?
C43 P3 C50 C55 -79.2(3) . . . . ?
Ir1 P3 C50 C55 158.6(2) . . . . ?
C55 C50 C51 C52 0.8(5) . . . . ?
P3 C50 C51 C52 -171.0(3) . . . . ?
C50 C51 C52 C53 0.6(6) . . . . ?
C51 C52 C53 C54 -1.6(7) . . . . ?
C52 C53 C54 C55 1.1(7) . . . . ?
C53 C54 C55 C50 0.3(6) . . . . ?
C51 C50 C55 C54 -1.3(5) . . . . ?
P3 C50 C55 C54 170.4(3) . . . . ?
#===END of 6
data_8
_database_code_depnum_ccdc_archive 'CCDC 870286'
#TrackingRef 'CifData.cif'
# CHEMICAL DATA
_chemical_formula_moiety 'C55 H45 Ir O P3, B F4, 2(C H2 Cl2)'
_chemical_formula_sum 'C57 H49 B Cl4 F4 Ir O P3'
_chemical_formula_weight 1263.68
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
# CRYSTAL DATA
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M P21/c
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_Int_Tables_number 14
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'
_cell_length_a 12.3525(6)
_cell_length_b 23.4548(9)
_cell_length_c 39.060(2)
_cell_angle_alpha 90.00
_cell_angle_beta 100.837(2)
_cell_angle_gamma 90.00
_cell_volume 11114.8(9)
_cell_formula_units_Z 8
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 26930
_cell_measurement_theta_min 4.0191
_cell_measurement_theta_max 27.4835
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description Prism
_exptl_crystal_colour Colorless
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.20
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.510
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 5040
_exptl_absorpt_coefficient_mu 2.733
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.4480
_exptl_absorpt_correction_T_max 0.6109
_exptl_absorpt_process_details '(Jacobson, 1998)'
_exptl_special_details ?
# EXPERIMENTAL DATA
_diffrn_radiation_wavelength 0.71070
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'Rotating Anode'
_diffrn_radiation_monochromator 'Graphite Monochromator'
_diffrn_radiation_detector CCD
_diffrn_measurement_method '\w or \f'
_diffrn_measurement_device 'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature 200(2)
_diffrn_source_power 15.0000
_diffrn_source_voltage 60.0000
_diffrn_source_current 250.0000
_diffrn_reflns_number 81351
_diffrn_reflns_av_R_equivalents 0.0362
_diffrn_reflns_av_sigmaI/netI 0.0324
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_k_min -30
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min -30
_diffrn_reflns_limit_l_max 50
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min 4.02
_diffrn_reflns_theta_max 27.48
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measurement_details
;
scan:
Number of images: 1800
Slice: -80.0000 - 100.0000
Image width: 0.1000
Exp time: 7.0000
Rotation axis: Phi
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 55.2404
2theta: 24.8829
scan:
Number of images: 600
Slice: -15.0000 - 45.0000
Image width: 0.1000
Exp time: 7.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 0.0000
XTD: 55.2404
2theta: 24.8829
scan:
Number of images: 600
Slice: -15.0000 - 45.0000
Image width: 0.1000
Exp time: 7.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 90.0000
XTD: 55.2404
2theta: 24.8829
scan:
Number of images: 600
Slice: -15.0000 - 45.0000
Image width: 0.1000
Exp time: 7.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 180.0000
XTD: 55.2404
2theta: 24.8829
scan:
Number of images: 600
Slice: -15.0000 - 45.0000
Image width: 0.1000
Exp time: 7.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 270.0000
XTD: 55.2404
2theta: 24.8829
;
# REFINEMENT DATA
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total 24591
_reflns_number_gt 21538
_reflns_threshold_expression >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+127.7649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_number_reflns 24591
_refine_ls_number_parameters 1265
_refine_ls_number_restraints 4
_refine_ls_R_factor_all 0.0776
_refine_ls_R_factor_gt 0.0683
_refine_ls_wR_factor_ref 0.1766
_refine_ls_wR_factor_gt 0.1712
_refine_ls_goodness_of_fit_ref 1.143
_refine_ls_restrained_S_all 1.143
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 2.975
_refine_diff_density_min -1.898
_refine_diff_density_rms 0.205
_computing_data_collection 'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement CrystalClear
_computing_data_reduction ?
_computing_structure_solution 'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material SHELXL97
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.06189(2) 0.254122(10) 0.427679(6) 0.01864(8) Uani 1 1 d . . .
C1 C 0.1112(6) 0.1781(3) 0.44157(19) 0.0272(15) Uani 1 1 d . . .
O1 O 0.1431(6) 0.1349(3) 0.45116(18) 0.0461(15) Uani 1 1 d . . .
P1 P -0.12645(14) 0.24704(7) 0.42895(5) 0.0210(3) Uani 1 1 d . . .
C2 C -0.1709(6) 0.3018(3) 0.45690(18) 0.0241(14) Uani 1 1 d . . .
C3 C -0.1061(6) 0.3491(3) 0.4692(2) 0.0299(15) Uani 1 1 d . . .
H3 H -0.0353 0.3536 0.4634 0.036 Uiso 1 1 calc R . .
C4 C -0.1452(7) 0.3895(4) 0.4901(2) 0.0378(18) Uani 1 1 d . . .
H4 H -0.1005 0.4213 0.4985 0.045 Uiso 1 1 calc R . .
C5 C -0.2482(7) 0.3836(4) 0.4986(2) 0.0343(17) Uani 1 1 d . . .
H5 H -0.2745 0.4115 0.5127 0.041 Uiso 1 1 calc R . .
C6 C -0.3119(7) 0.3375(4) 0.4868(2) 0.0375(19) Uani 1 1 d . . .
H6 H -0.3828 0.3336 0.4926 0.045 Uiso 1 1 calc R . .
C7 C -0.2742(6) 0.2961(3) 0.4662(2) 0.0306(16) Uani 1 1 d . . .
H7 H -0.3190 0.2640 0.4584 0.037 Uiso 1 1 calc R . .
C8 C -0.2264(6) 0.2560(3) 0.38829(19) 0.0280(15) Uani 1 1 d . . .
C9 C -0.2715(7) 0.3105(4) 0.3799(2) 0.0358(18) Uani 1 1 d . . .
H9 H -0.2574 0.3405 0.3965 0.043 Uiso 1 1 calc R . .
C10 C -0.3369(8) 0.3203(5) 0.3473(3) 0.049(2) Uani 1 1 d . . .
H10 H -0.3675 0.3571 0.3419 0.058 Uiso 1 1 calc R . .
C11 C -0.3577(7) 0.2780(6) 0.3231(2) 0.054(3) Uani 1 1 d . . .
H11 H -0.4017 0.2854 0.3009 0.065 Uiso 1 1 calc R . .
C12 C -0.3131(7) 0.2231(5) 0.3314(2) 0.047(2) Uani 1 1 d . . .
H12 H -0.3278 0.1930 0.3149 0.056 Uiso 1 1 calc R . .
C13 C -0.2484(6) 0.2140(4) 0.3634(2) 0.0362(18) Uani 1 1 d . . .
H13 H -0.2174 0.1772 0.3686 0.043 Uiso 1 1 calc R . .
C14 C -0.1629(6) 0.1812(3) 0.4494(2) 0.0273(15) Uani 1 1 d . . .
C15 C -0.2597(7) 0.1510(3) 0.4375(2) 0.0356(18) Uani 1 1 d . . .
H15 H -0.3094 0.1627 0.4172 0.043 Uiso 1 1 calc R . .
C16 C -0.2824(8) 0.1021(4) 0.4566(3) 0.045(2) Uani 1 1 d . . .
H16 H -0.3473 0.0806 0.4485 0.054 Uiso 1 1 calc R . .
C17 C -0.2128(8) 0.0859(3) 0.4860(3) 0.044(2) Uani 1 1 d . . .
H17 H -0.2299 0.0535 0.4985 0.053 Uiso 1 1 calc R . .
C18 C -0.1169(9) 0.1163(4) 0.4980(3) 0.048(2) Uani 1 1 d . . .
H18 H -0.0685 0.1048 0.5187 0.057 Uiso 1 1 calc R . .
C19 C -0.0916(7) 0.1640(4) 0.4794(2) 0.0369(18) Uani 1 1 d . . .
H19 H -0.0255 0.1847 0.4874 0.044 Uiso 1 1 calc R . .
P2 P 0.07284(14) 0.23594(7) 0.36738(4) 0.0203(3) Uani 1 1 d . . .
C20 C 0.0374(5) 0.2951(3) 0.33711(18) 0.0226(13) Uani 1 1 d . . .
C21 C -0.0404(6) 0.3358(3) 0.34414(19) 0.0274(15) Uani 1 1 d . . .
H21 H -0.0768 0.3311 0.3633 0.033 Uiso 1 1 calc R . .
C22 C -0.0620(7) 0.3828(3) 0.3220(2) 0.0376(19) Uani 1 1 d . . .
H22 H -0.1140 0.4104 0.3265 0.045 Uiso 1 1 calc R . .
C23 C -0.0125(8) 0.3909(4) 0.2945(2) 0.0391(19) Uani 1 1 d . . .
H23 H -0.0282 0.4241 0.2805 0.047 Uiso 1 1 calc R . .
C24 C 0.0617(7) 0.3506(4) 0.2867(2) 0.0380(18) Uani 1 1 d . . .
H24 H 0.0964 0.3557 0.2672 0.046 Uiso 1 1 calc R . .
C25 C 0.0846(6) 0.3026(3) 0.3078(2) 0.0310(16) Uani 1 1 d . . .
H25 H 0.1334 0.2745 0.3020 0.037 Uiso 1 1 calc R . .
C26 C 0.2106(5) 0.2139(3) 0.36132(18) 0.0239(14) Uani 1 1 d . . .
C27 C 0.2935(6) 0.2545(3) 0.3595(2) 0.0291(15) Uani 1 1 d . . .
H27 H 0.2763 0.2940 0.3591 0.035 Uiso 1 1 calc R . .
C28 C 0.4005(7) 0.2371(4) 0.3584(2) 0.0363(18) Uani 1 1 d . . .
H28 H 0.4561 0.2648 0.3576 0.044 Uiso 1 1 calc R . .
C29 C 0.4264(7) 0.1795(4) 0.3583(3) 0.044(2) Uani 1 1 d . . .
H29 H 0.4993 0.1675 0.3574 0.052 Uiso 1 1 calc R . .
C30 C 0.3441(8) 0.1399(4) 0.3597(3) 0.046(2) Uani 1 1 d . . .
H30 H 0.3611 0.1004 0.3598 0.055 Uiso 1 1 calc R . .
C31 C 0.2386(7) 0.1566(3) 0.3609(2) 0.0347(17) Uani 1 1 d . . .
H31 H 0.1835 0.1285 0.3614 0.042 Uiso 1 1 calc R . .
C32 C -0.0068(6) 0.1753(3) 0.34749(19) 0.0247(14) Uani 1 1 d . . .
C33 C -0.0361(7) 0.1714(4) 0.3106(2) 0.0347(17) Uani 1 1 d . . .
H33 H -0.0203 0.2022 0.2965 0.042 Uiso 1 1 calc R . .
C34 C -0.0875(9) 0.1232(4) 0.2953(2) 0.046(2) Uani 1 1 d . . .
H34 H -0.1070 0.1209 0.2706 0.055 Uiso 1 1 calc R . .
C35 C -0.1113(8) 0.0776(4) 0.3156(3) 0.047(2) Uani 1 1 d . . .
H35 H -0.1471 0.0446 0.3048 0.057 Uiso 1 1 calc R . .
C36 C -0.0826(7) 0.0809(4) 0.3511(3) 0.041(2) Uani 1 1 d . . .
H36 H -0.0978 0.0498 0.3650 0.049 Uiso 1 1 calc R . .
C37 C -0.0306(6) 0.1299(3) 0.3671(2) 0.0305(16) Uani 1 1 d . . .
H37 H -0.0116 0.1317 0.3918 0.037 Uiso 1 1 calc R . .
P3 P 0.22759(14) 0.30161(7) 0.44943(5) 0.0205(3) Uani 1 1 d . . .
C38 C 0.2826(6) 0.3488(3) 0.41992(18) 0.0238(14) Uani 1 1 d . . .
C39 C 0.2099(6) 0.3808(3) 0.3960(2) 0.0279(15) Uani 1 1 d . . .
H39 H 0.1331 0.3788 0.3959 0.034 Uiso 1 1 calc R . .
C40 C 0.2488(7) 0.4161(3) 0.3720(2) 0.0336(17) Uani 1 1 d . . .
H40 H 0.1990 0.4376 0.3554 0.040 Uiso 1 1 calc R . .
C41 C 0.3619(8) 0.4188(4) 0.3729(2) 0.0390(19) Uani 1 1 d . . .
H41 H 0.3895 0.4422 0.3566 0.047 Uiso 1 1 calc R . .
C42 C 0.4339(7) 0.3882(4) 0.3970(3) 0.041(2) Uani 1 1 d . . .
H42 H 0.5110 0.3911 0.3977 0.049 Uiso 1 1 calc R . .
C43 C 0.3941(7) 0.3530(4) 0.4201(2) 0.0327(16) Uani 1 1 d . . .
H43 H 0.4444 0.3314 0.4365 0.039 Uiso 1 1 calc R . .
C44 C 0.2099(6) 0.3480(3) 0.48552(18) 0.0253(14) Uani 1 1 d . . .
C45 C 0.2329(8) 0.4057(4) 0.4850(2) 0.0385(19) Uani 1 1 d . . .
H45 H 0.2614 0.4218 0.4662 0.046 Uiso 1 1 calc R . .
C46 C 0.2135(11) 0.4402(4) 0.5127(3) 0.060(3) Uani 1 1 d . . .
H46 H 0.2292 0.4798 0.5125 0.071 Uiso 1 1 calc R . .
C47 C 0.1725(9) 0.4176(4) 0.5396(3) 0.048(2) Uani 1 1 d . . .
H47 H 0.1580 0.4418 0.5578 0.058 Uiso 1 1 calc R . .
C48 C 0.1520(7) 0.3602(4) 0.5408(2) 0.0392(19) Uani 1 1 d . . .
H48 H 0.1260 0.3444 0.5601 0.047 Uiso 1 1 calc R . .
C49 C 0.1691(7) 0.3260(4) 0.5141(2) 0.0337(17) Uani 1 1 d . . .
H49 H 0.1532 0.2864 0.5148 0.040 Uiso 1 1 calc R . .
C50 C 0.3440(6) 0.2564(3) 0.46817(19) 0.0247(14) Uani 1 1 d . . .
C51 C 0.4110(7) 0.2687(4) 0.5002(2) 0.0340(17) Uani 1 1 d . . .
H51 H 0.3961 0.3010 0.5132 0.041 Uiso 1 1 calc R . .
C52 C 0.5029(8) 0.2321(4) 0.5133(2) 0.0394(19) Uani 1 1 d . . .
H52 H 0.5493 0.2402 0.5351 0.047 Uiso 1 1 calc R . .
C53 C 0.5233(8) 0.1852(4) 0.4942(3) 0.044(2) Uani 1 1 d . . .
H53 H 0.5822 0.1601 0.5031 0.052 Uiso 1 1 calc R . .
C54 C 0.4576(7) 0.1748(4) 0.4620(2) 0.0372(18) Uani 1 1 d . . .
H54 H 0.4740 0.1435 0.4484 0.045 Uiso 1 1 calc R . .
C55 C 0.3690(6) 0.2093(3) 0.4494(2) 0.0307(16) Uani 1 1 d . . .
H55 H 0.3240 0.2008 0.4275 0.037 Uiso 1 1 calc R . .
Ir2 Ir 0.36181(2) 0.245747(10) 0.644490(6) 0.01906(8) Uani 1 1 d . . .
C56 C 0.3132(6) 0.3218(3) 0.63042(19) 0.0255(14) Uani 1 1 d . . .
O2 O 0.2826(5) 0.3657(2) 0.62138(17) 0.0412(14) Uani 1 1 d . . .
P4 P 0.19501(14) 0.19910(7) 0.62271(5) 0.0203(3) Uani 1 1 d . . .
C57 C 0.2103(6) 0.1502(3) 0.5873(2) 0.0262(14) Uani 1 1 d . . .
C58 C 0.1772(8) 0.0935(4) 0.5874(2) 0.043(2) Uani 1 1 d . . .
H58 H 0.1446 0.0798 0.6060 0.052 Uiso 1 1 calc R . .
C59 C 0.1910(11) 0.0569(4) 0.5608(3) 0.061(3) Uani 1 1 d . . .
H59 H 0.1683 0.0182 0.5611 0.073 Uiso 1 1 calc R . .
C60 C 0.2383(11) 0.0769(5) 0.5334(3) 0.058(3) Uani 1 1 d . . .
H60 H 0.2501 0.0517 0.5154 0.070 Uiso 1 1 calc R . .
C61 C 0.2679(8) 0.1333(4) 0.5325(2) 0.045(2) Uani 1 1 d . . .
H61 H 0.2977 0.1474 0.5135 0.054 Uiso 1 1 calc R . .
C62 C 0.2544(7) 0.1692(4) 0.5592(2) 0.0351(18) Uani 1 1 d . . .
H62 H 0.2758 0.2080 0.5584 0.042 Uiso 1 1 calc R . .
C63 C 0.1387(6) 0.1533(3) 0.65312(18) 0.0243(14) Uani 1 1 d . . .
C64 C 0.2093(6) 0.1203(3) 0.6767(2) 0.0276(15) Uani 1 1 d . . .
H64 H 0.2865 0.1223 0.6773 0.033 Uiso 1 1 calc R . .
C65 C 0.1691(8) 0.0847(3) 0.6992(2) 0.0362(18) Uani 1 1 d . . .
H65 H 0.2183 0.0621 0.7154 0.043 Uiso 1 1 calc R . .
C66 C 0.0557(8) 0.0816(4) 0.6983(2) 0.041(2) Uani 1 1 d . . .
H66 H 0.0280 0.0574 0.7142 0.049 Uiso 1 1 calc R . .
C67 C -0.0157(8) 0.1132(4) 0.6747(3) 0.042(2) Uani 1 1 d . . .
H67 H -0.0927 0.1108 0.6743 0.050 Uiso 1 1 calc R . .
C68 C 0.0241(6) 0.1492(3) 0.6511(2) 0.0314(16) Uani 1 1 d . . .
H68 H -0.0253 0.1702 0.6342 0.038 Uiso 1 1 calc R . .
C69 C 0.0781(6) 0.2432(3) 0.60294(18) 0.0224(13) Uani 1 1 d . . .
C70 C 0.0188(6) 0.2341(3) 0.5697(2) 0.0292(15) Uani 1 1 d . . .
H70 H 0.0399 0.2045 0.5557 0.035 Uiso 1 1 calc R . .
C71 C -0.0721(6) 0.2682(4) 0.5568(2) 0.0383(13) Uani 1 1 d . . .
H71 H -0.1124 0.2621 0.5339 0.046 Uiso 1 1 calc R . .
C72 C -0.1034(6) 0.3104(4) 0.5770(2) 0.0368(18) Uani 1 1 d . . .
H72 H -0.1663 0.3329 0.5680 0.044 Uiso 1 1 calc R . .
C73 C -0.0452(6) 0.3209(4) 0.6099(2) 0.0383(13) Uani 1 1 d . . .
H73 H -0.0674 0.3506 0.6236 0.046 Uiso 1 1 calc R . .
C74 C 0.0464(6) 0.2876(3) 0.6232(2) 0.0298(15) Uani 1 1 d . . .
H74 H 0.0874 0.2948 0.6459 0.036 Uiso 1 1 calc R . .
P5 P 0.34901(14) 0.26486(7) 0.70450(5) 0.0208(3) Uani 1 1 d . . .
C75 C 0.3845(6) 0.2061(3) 0.73558(18) 0.0240(13) Uani 1 1 d . . .
C76 C 0.4592(6) 0.1648(3) 0.72867(19) 0.0289(15) Uani 1 1 d . . .
H76 H 0.4918 0.1684 0.7086 0.035 Uiso 1 1 calc R . .
C77 C 0.4862(7) 0.1188(4) 0.7508(2) 0.0362(18) Uani 1 1 d . . .
H77 H 0.5386 0.0915 0.7463 0.043 Uiso 1 1 calc R . .
C78 C 0.4360(7) 0.1125(4) 0.7800(2) 0.0361(18) Uani 1 1 d . . .
H78 H 0.4519 0.0802 0.7947 0.043 Uiso 1 1 calc R . .
C79 C 0.3639(7) 0.1531(4) 0.7869(2) 0.0352(17) Uani 1 1 d . . .
H79 H 0.3308 0.1492 0.8069 0.042 Uiso 1 1 calc R . .
C80 C 0.3381(6) 0.2006(3) 0.76505(19) 0.0287(15) Uani 1 1 d . . .
H80 H 0.2889 0.2289 0.7704 0.034 Uiso 1 1 calc R . .
C81 C 0.4292(6) 0.3262(3) 0.7250(2) 0.0278(15) Uani 1 1 d . . .
C82 C 0.4478(8) 0.3335(4) 0.7606(2) 0.042(2) Uani 1 1 d . . .
H82 H 0.4229 0.3054 0.7748 0.050 Uiso 1 1 calc R . .
C83 C 0.5023(10) 0.3812(5) 0.7761(3) 0.060(3) Uani 1 1 d . . .
H83 H 0.5115 0.3869 0.8006 0.073 Uiso 1 1 calc R . .
C84 C 0.5434(9) 0.4210(4) 0.7552(3) 0.056(3) Uani 1 1 d . . .
H84 H 0.5834 0.4531 0.7657 0.067 Uiso 1 1 calc R . .
C85 C 0.5269(7) 0.4143(3) 0.7200(3) 0.040(2) Uani 1 1 d . . .
H85 H 0.5549 0.4416 0.7059 0.048 Uiso 1 1 calc R . .
C86 C 0.4688(6) 0.3671(3) 0.7047(2) 0.0295(15) Uani 1 1 d . . .
H86 H 0.4560 0.3628 0.6801 0.035 Uiso 1 1 calc R . .
C87 C 0.2100(6) 0.2871(3) 0.70970(18) 0.0259(14) Uani 1 1 d . . .
C88 C 0.1807(6) 0.3438(3) 0.7053(2) 0.0307(16) Uani 1 1 d . . .
H88 H 0.2341 0.3714 0.7019 0.037 Uiso 1 1 calc R . .
C89 C 0.0714(7) 0.3609(4) 0.7058(2) 0.0365(18) Uani 1 1 d . . .
H89 H 0.0513 0.3999 0.7026 0.044 Uiso 1 1 calc R . .
C90 C -0.0052(7) 0.3216(4) 0.7108(2) 0.040(2) Uani 1 1 d . . .
H90 H -0.0785 0.3332 0.7114 0.048 Uiso 1 1 calc R . .
C91 C 0.0234(7) 0.2649(4) 0.7151(2) 0.0377(18) Uani 1 1 d . . .
H91 H -0.0304 0.2377 0.7187 0.045 Uiso 1 1 calc R . .
C92 C 0.1292(6) 0.2472(3) 0.7143(2) 0.0294(15) Uani 1 1 d . . .
H92 H 0.1476 0.2079 0.7168 0.035 Uiso 1 1 calc R . .
P6 P 0.55147(14) 0.25357(7) 0.64458(5) 0.0205(3) Uani 1 1 d . . .
C93 C 0.6474(5) 0.2386(3) 0.68468(19) 0.0261(14) Uani 1 1 d . . .
C94 C 0.6887(6) 0.1831(3) 0.6908(2) 0.0332(17) Uani 1 1 d . . .
H94 H 0.6720 0.1550 0.6731 0.040 Uiso 1 1 calc R . .
C95 C 0.7545(7) 0.1690(4) 0.7230(2) 0.040(2) Uani 1 1 d . . .
H95 H 0.7832 0.1315 0.7267 0.048 Uiso 1 1 calc R . .
C96 C 0.7776(7) 0.2080(5) 0.7487(2) 0.043(2) Uani 1 1 d . . .
H96 H 0.8199 0.1974 0.7707 0.051 Uiso 1 1 calc R . .
C97 C 0.7392(7) 0.2641(5) 0.7431(2) 0.043(2) Uani 1 1 d . . .
H97 H 0.7580 0.2919 0.7610 0.052 Uiso 1 1 calc R . .
C98 C 0.6746(6) 0.2789(4) 0.7119(2) 0.0313(16) Uani 1 1 d . . .
H98 H 0.6477 0.3168 0.7084 0.038 Uiso 1 1 calc R . .
C99 C 0.5975(6) 0.2025(3) 0.61468(19) 0.0243(14) Uani 1 1 d . . .
C100 C 0.5329(6) 0.1564(3) 0.6000(2) 0.0282(15) Uani 1 1 d . . .
H100 H 0.4613 0.1509 0.6051 0.034 Uiso 1 1 calc R . .
C101 C 0.5732(7) 0.1189(4) 0.5780(2) 0.0355(17) Uani 1 1 d . . .
H101 H 0.5295 0.0874 0.5684 0.043 Uiso 1 1 calc R . .
C102 C 0.6758(7) 0.1269(4) 0.5699(2) 0.0380(18) Uani 1 1 d . . .
H102 H 0.7017 0.1017 0.5542 0.046 Uiso 1 1 calc R . .
C103 C 0.7409(7) 0.1717(4) 0.5846(2) 0.040(2) Uani 1 1 d . . .
H103 H 0.8128 0.1763 0.5796 0.049 Uiso 1 1 calc R . .
C104 C 0.7017(6) 0.2102(4) 0.6067(2) 0.0344(17) Uani 1 1 d . . .
H104 H 0.7460 0.2416 0.6162 0.041 Uiso 1 1 calc R . .
C105 C 0.5894(6) 0.3210(3) 0.62652(18) 0.0238(14) Uani 1 1 d . . .
C106 C 0.5278(7) 0.3361(4) 0.5935(2) 0.0353(18) Uani 1 1 d . . .
H106 H 0.4687 0.3125 0.5827 0.042 Uiso 1 1 calc R . .
C107 C 0.5527(8) 0.3849(4) 0.5768(2) 0.042(2) Uani 1 1 d . . .
H107 H 0.5116 0.3944 0.5544 0.051 Uiso 1 1 calc R . .
C108 C 0.6379(9) 0.4202(4) 0.5926(3) 0.047(2) Uani 1 1 d . . .
H108 H 0.6544 0.4542 0.5814 0.056 Uiso 1 1 calc R . .
C109 C 0.6988(8) 0.4053(4) 0.6251(3) 0.044(2) Uani 1 1 d . . .
H109 H 0.7568 0.4294 0.6361 0.053 Uiso 1 1 calc R . .
C110 C 0.6758(7) 0.3556(3) 0.6414(2) 0.0331(17) Uani 1 1 d . . .
H110 H 0.7200 0.3452 0.6632 0.040 Uiso 1 1 calc R . .
B1 B 0.1625(11) 0.5264(5) 0.2875(3) 0.048(3) Uani 1 1 d . . .
F1 F 0.2009(5) 0.5816(2) 0.28577(15) 0.0511(14) Uani 1 1 d . . .
F2 F 0.1153(6) 0.5208(3) 0.31675(17) 0.0712(19) Uani 1 1 d . . .
F3 F 0.0858(9) 0.5139(3) 0.25925(19) 0.110(4) Uani 1 1 d . . .
F4 F 0.2546(10) 0.4904(4) 0.2933(4) 0.152(6) Uani 1 1 d . . .
B2 B 0.490(3) 0.4869(16) 0.4857(14) 0.104(17) Uani 0.50 1 d P . .
F5 F 0.4068(9) 0.5073(4) 0.4800(3) 0.116(3) Uani 1 1 d . . .
F6 F 0.4830(18) 0.4256(8) 0.4971(6) 0.116(3) Uani 0.50 1 d P . .
F7 F 0.5525(19) 0.4920(8) 0.4669(6) 0.116(3) Uani 0.50 1 d P . .
B3 B 0.478(4) 0.492(2) 0.9811(12) 0.099 Uiso 0.50 1 d P . .
F8 F 0.4721(12) 0.5487(7) 0.9939(4) 0.162 Uiso 1 1 d . . .
F9 F 0.5069(17) 0.4881(9) 0.9519(6) 0.110 Uiso 0.50 1 d P . .
F10 F 0.377(3) 0.4912(13) 0.9826(8) 0.173 Uiso 0.50 1 d P . .
C111 C 0.4467(14) 0.4871(8) 0.1286(4) 0.097(5) Uani 1 1 d . . .
H111 H 0.4022 0.4593 0.1128 0.116 Uiso 1 1 calc R . .
H112 H 0.5081 0.4999 0.1174 0.116 Uiso 1 1 calc R . .
Cl1 Cl 0.4990(6) 0.4547(2) 0.16664(15) 0.143(2) Uani 1 1 d . . .
Cl2 Cl 0.3644(5) 0.5458(2) 0.13422(13) 0.1145(17) Uani 1 1 d . . .
C112 C 0.3775(13) 0.4939(5) 0.6002(5) 0.103(6) Uani 1 1 d . . .
H113 H 0.3483 0.4560 0.5919 0.123 Uiso 1 1 calc R . .
H114 H 0.4458 0.5008 0.5910 0.123 Uiso 1 1 calc R . .
Cl3 Cl 0.2799(3) 0.54655(12) 0.58415(11) 0.0878(12) Uani 1 1 d . . .
Cl4 Cl 0.4082(4) 0.4941(2) 0.64584(13) 0.122(2) Uani 1 1 d . . .
C113 C -0.0107(13) 0.4969(8) 0.6141(4) 0.098(5) Uani 1 1 d . . .
H115 H -0.0667 0.4896 0.6287 0.118 Uiso 1 1 calc R . .
H116 H 0.0089 0.5378 0.6169 0.118 Uiso 1 1 calc R . .
Cl5 Cl -0.0696(6) 0.4885(5) 0.57512(16) 0.215(5) Uani 1 1 d . . .
Cl6 Cl 0.1021(4) 0.4600(2) 0.63184(12) 0.0958(12) Uani 1 1 d . . .
C114 C 0.193(3) 0.4647(15) 0.7659(5) 0.094(9) Uiso 0.50 1 d PD . .
H117 H 0.1132 0.4599 0.7565 0.113 Uiso 0.50 1 calc PR . .
H118 H 0.2248 0.4259 0.7693 0.113 Uiso 0.50 1 calc PR . .
Cl7 Cl 0.2520(6) 0.4982(3) 0.7325(2) 0.0834(19) Uiso 0.50 1 d PD . .
Cl8 Cl 0.2042(9) 0.4952(5) 0.8076(3) 0.114(3) Uiso 0.50 1 d PD . .
C115 C 0.1753(17) 0.4933(15) 0.9060(5) 0.104(11) Uiso 0.50 1 d PD . .
H119 H 0.2424 0.4957 0.9244 0.125 Uiso 0.25 1 calc PR A 1
H120 H 0.1589 0.4520 0.9040 0.125 Uiso 0.25 1 calc PR A 1
H121 H 0.1412 0.4625 0.8902 0.125 Uiso 0.25 1 calc PR A 2
H122 H 0.1873 0.5258 0.8910 0.125 Uiso 0.25 1 calc PR A 2
Cl9 Cl 0.0887(6) 0.5124(3) 0.92659(18) 0.0689(15) Uiso 0.50 1 d PD B .
Cl10 Cl 0.2244(8) 0.5021(4) 0.8742(3) 0.047(2) Uiso 0.25 1 d PD B 1
Cl11 Cl 0.2852(14) 0.4728(7) 0.9226(4) 0.090(4) Uiso 0.25 1 d PD B 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_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01654(13) 0.02279(13) 0.01664(13) -0.00016(9) 0.00324(9) -0.00141(9)
C1 0.032(4) 0.023(3) 0.027(4) 0.004(3) 0.006(3) 0.000(3)
O1 0.052(4) 0.036(3) 0.047(4) 0.007(3) 0.002(3) 0.011(3)
P1 0.0185(8) 0.0258(8) 0.0192(8) -0.0008(6) 0.0044(6) -0.0031(6)
C2 0.021(3) 0.028(3) 0.024(3) 0.000(3) 0.006(3) 0.005(3)
C3 0.028(4) 0.031(4) 0.032(4) -0.001(3) 0.010(3) 0.000(3)
C4 0.036(4) 0.035(4) 0.042(5) -0.007(3) 0.009(4) 0.001(3)
C5 0.036(4) 0.039(4) 0.031(4) -0.001(3) 0.014(3) 0.014(3)
C6 0.023(4) 0.045(4) 0.049(5) 0.003(4) 0.017(3) 0.008(3)
C7 0.020(3) 0.035(4) 0.038(4) -0.002(3) 0.008(3) -0.001(3)
C8 0.023(3) 0.044(4) 0.016(3) -0.001(3) 0.003(3) -0.005(3)
C9 0.026(4) 0.052(5) 0.029(4) 0.004(3) 0.007(3) 0.006(3)
C10 0.035(5) 0.069(6) 0.043(5) 0.018(5) 0.010(4) 0.012(4)
C11 0.021(4) 0.112(9) 0.029(5) 0.002(5) 0.003(3) 0.005(5)
C12 0.022(4) 0.086(7) 0.034(5) -0.014(5) 0.009(3) -0.007(4)
C13 0.024(4) 0.056(5) 0.029(4) -0.007(4) 0.005(3) -0.004(3)
C14 0.024(4) 0.026(3) 0.034(4) 0.000(3) 0.010(3) -0.001(3)
C15 0.025(4) 0.034(4) 0.051(5) -0.006(4) 0.014(4) -0.006(3)
C16 0.038(5) 0.033(4) 0.072(7) -0.012(4) 0.028(5) -0.017(4)
C17 0.053(6) 0.025(4) 0.061(6) 0.001(4) 0.030(5) -0.003(4)
C18 0.058(6) 0.043(5) 0.046(6) 0.014(4) 0.019(5) -0.003(4)
C19 0.041(5) 0.038(4) 0.033(4) 0.005(3) 0.010(4) -0.010(3)
P2 0.0193(8) 0.0242(8) 0.0178(8) -0.0006(6) 0.0042(6) -0.0015(6)
C20 0.017(3) 0.026(3) 0.024(3) 0.003(3) 0.003(3) 0.000(2)
C21 0.024(4) 0.036(4) 0.023(3) 0.004(3) 0.004(3) 0.005(3)
C22 0.037(5) 0.029(4) 0.044(5) 0.001(3) -0.001(4) 0.009(3)
C23 0.043(5) 0.034(4) 0.037(5) 0.011(3) 0.001(4) 0.000(3)
C24 0.036(4) 0.049(5) 0.030(4) 0.010(4) 0.009(3) -0.004(4)
C25 0.026(4) 0.039(4) 0.029(4) 0.002(3) 0.005(3) 0.000(3)
C26 0.015(3) 0.036(4) 0.019(3) 0.001(3) 0.002(2) 0.001(3)
C27 0.027(4) 0.035(4) 0.027(4) -0.001(3) 0.009(3) 0.000(3)
C28 0.031(4) 0.044(4) 0.036(4) -0.003(3) 0.014(3) -0.004(3)
C29 0.023(4) 0.054(5) 0.057(6) 0.000(4) 0.018(4) 0.005(4)
C30 0.035(5) 0.040(5) 0.066(7) -0.002(4) 0.021(4) 0.010(4)
C31 0.029(4) 0.029(4) 0.048(5) 0.000(3) 0.012(4) -0.003(3)
C32 0.020(3) 0.027(3) 0.027(4) -0.005(3) 0.004(3) -0.001(3)
C33 0.039(4) 0.040(4) 0.025(4) -0.004(3) 0.004(3) -0.008(3)
C34 0.059(6) 0.041(5) 0.034(5) -0.008(4) -0.001(4) -0.014(4)
C35 0.054(6) 0.033(4) 0.050(6) -0.014(4) -0.003(4) -0.006(4)
C36 0.038(5) 0.031(4) 0.052(6) -0.003(4) 0.002(4) -0.009(3)
C37 0.028(4) 0.031(4) 0.031(4) -0.002(3) 0.002(3) -0.004(3)
P3 0.0152(8) 0.0263(8) 0.0195(8) 0.0004(6) 0.0019(6) -0.0017(6)
C38 0.025(3) 0.024(3) 0.022(3) -0.003(3) 0.005(3) -0.006(3)
C39 0.028(4) 0.029(3) 0.028(4) 0.002(3) 0.006(3) -0.002(3)
C40 0.044(5) 0.033(4) 0.026(4) 0.005(3) 0.009(3) -0.002(3)
C41 0.052(5) 0.036(4) 0.034(4) 0.002(3) 0.021(4) -0.011(4)
C42 0.031(4) 0.049(5) 0.048(5) 0.003(4) 0.020(4) -0.009(4)
C43 0.027(4) 0.043(4) 0.028(4) 0.001(3) 0.005(3) -0.006(3)
C44 0.022(3) 0.032(3) 0.021(3) -0.002(3) 0.001(3) -0.002(3)
C45 0.052(5) 0.039(4) 0.028(4) -0.004(3) 0.016(4) -0.008(4)
C46 0.092(9) 0.034(5) 0.061(7) -0.017(4) 0.035(6) -0.016(5)
C47 0.053(6) 0.057(6) 0.038(5) -0.015(4) 0.019(4) -0.008(5)
C48 0.036(5) 0.053(5) 0.029(4) -0.005(4) 0.009(3) -0.011(4)
C49 0.032(4) 0.042(4) 0.025(4) -0.003(3) 0.000(3) -0.013(3)
C50 0.017(3) 0.032(3) 0.025(3) 0.004(3) 0.003(3) 0.000(3)
C51 0.030(4) 0.039(4) 0.032(4) 0.004(3) 0.003(3) -0.002(3)
C52 0.052(5) 0.055(5) 0.011(3) 0.005(3) 0.005(3) -0.003(4)
C53 0.041(5) 0.047(5) 0.046(5) 0.010(4) 0.017(4) 0.012(4)
C54 0.037(4) 0.044(4) 0.031(4) 0.001(3) 0.007(3) 0.014(4)
C55 0.024(4) 0.041(4) 0.027(4) 0.001(3) 0.003(3) 0.005(3)
Ir2 0.01708(13) 0.02240(13) 0.01766(13) 0.00095(9) 0.00319(9) -0.00019(9)
C56 0.016(3) 0.031(4) 0.027(4) 0.003(3) -0.001(3) 0.001(3)
O2 0.041(3) 0.032(3) 0.047(4) 0.007(3) -0.002(3) 0.003(2)
P4 0.0167(8) 0.0242(8) 0.0198(8) 0.0002(6) 0.0026(6) -0.0020(6)
C57 0.015(3) 0.031(3) 0.031(4) -0.002(3) 0.001(3) 0.004(3)
C58 0.061(6) 0.032(4) 0.040(5) -0.008(4) 0.020(4) -0.003(4)
C59 0.105(10) 0.028(4) 0.054(6) -0.007(4) 0.028(6) -0.002(5)
C60 0.084(8) 0.059(6) 0.037(5) -0.019(5) 0.024(5) 0.006(6)
C61 0.039(5) 0.064(6) 0.035(5) -0.006(4) 0.014(4) 0.001(4)
C62 0.033(4) 0.050(5) 0.023(4) -0.005(3) 0.007(3) -0.011(3)
C63 0.025(3) 0.028(3) 0.020(3) 0.002(3) 0.006(3) -0.003(3)
C64 0.027(4) 0.025(3) 0.030(4) 0.002(3) 0.004(3) -0.002(3)
C65 0.048(5) 0.029(4) 0.032(4) 0.003(3) 0.009(4) -0.008(3)
C66 0.048(5) 0.035(4) 0.043(5) 0.008(4) 0.015(4) -0.008(4)
C67 0.033(4) 0.042(4) 0.055(6) 0.000(4) 0.019(4) -0.011(4)
C68 0.020(4) 0.035(4) 0.039(4) 0.010(3) 0.006(3) -0.003(3)
C69 0.018(3) 0.028(3) 0.020(3) 0.004(3) 0.002(2) -0.003(3)
C70 0.017(3) 0.036(4) 0.032(4) 0.000(3) -0.004(3) -0.002(3)
C71 0.018(3) 0.045(3) 0.046(4) 0.002(3) -0.007(2) 0.006(2)
C72 0.018(3) 0.052(5) 0.036(4) 0.012(4) -0.006(3) 0.003(3)
C73 0.018(3) 0.045(3) 0.046(4) 0.002(3) -0.007(2) 0.006(2)
C74 0.021(3) 0.034(4) 0.033(4) 0.000(3) 0.000(3) 0.005(3)
P5 0.0178(8) 0.0253(8) 0.0192(8) 0.0015(6) 0.0032(6) 0.0012(6)
C75 0.022(3) 0.029(3) 0.020(3) 0.003(3) 0.001(3) -0.001(3)
C76 0.028(4) 0.039(4) 0.022(4) 0.006(3) 0.010(3) 0.005(3)
C77 0.038(5) 0.039(4) 0.033(4) 0.012(3) 0.012(3) 0.012(3)
C78 0.037(4) 0.040(4) 0.031(4) 0.015(3) 0.004(3) 0.001(3)
C79 0.038(4) 0.048(5) 0.020(4) 0.011(3) 0.007(3) 0.003(4)
C80 0.027(4) 0.039(4) 0.021(3) 0.003(3) 0.007(3) 0.000(3)
C81 0.020(3) 0.031(4) 0.032(4) -0.003(3) 0.002(3) -0.002(3)
C82 0.053(5) 0.041(4) 0.028(4) -0.003(3) -0.003(4) -0.008(4)
C83 0.083(8) 0.057(6) 0.032(5) -0.009(4) -0.014(5) -0.013(6)
C84 0.064(7) 0.034(5) 0.061(7) -0.007(4) -0.012(5) -0.010(4)
C85 0.039(5) 0.029(4) 0.051(5) 0.000(4) 0.005(4) -0.007(3)
C86 0.020(3) 0.036(4) 0.031(4) -0.003(3) 0.001(3) -0.003(3)
C87 0.021(3) 0.036(4) 0.020(3) 0.000(3) 0.004(3) 0.005(3)
C88 0.022(4) 0.037(4) 0.032(4) -0.002(3) 0.004(3) 0.007(3)
C89 0.030(4) 0.038(4) 0.038(5) -0.005(3) -0.001(3) 0.013(3)
C90 0.021(4) 0.064(6) 0.035(4) -0.005(4) 0.007(3) 0.014(4)
C91 0.022(4) 0.061(5) 0.031(4) -0.002(4) 0.006(3) -0.002(3)
C92 0.029(4) 0.036(4) 0.025(4) 0.000(3) 0.010(3) 0.001(3)
P6 0.0168(8) 0.0260(8) 0.0186(8) 0.0003(6) 0.0027(6) -0.0020(6)
C93 0.013(3) 0.039(4) 0.026(4) 0.006(3) 0.003(3) -0.001(3)
C94 0.027(4) 0.039(4) 0.032(4) 0.003(3) 0.000(3) 0.000(3)
C95 0.022(4) 0.060(5) 0.037(5) 0.023(4) 0.003(3) 0.014(4)
C96 0.022(4) 0.075(6) 0.029(4) 0.012(4) -0.001(3) 0.009(4)
C97 0.026(4) 0.080(7) 0.022(4) -0.001(4) -0.001(3) 0.000(4)
C98 0.021(3) 0.046(4) 0.027(4) -0.003(3) 0.006(3) -0.002(3)
C99 0.022(3) 0.026(3) 0.026(4) -0.001(3) 0.005(3) -0.002(3)
C100 0.022(3) 0.030(3) 0.033(4) -0.003(3) 0.006(3) -0.002(3)
C101 0.035(4) 0.036(4) 0.037(4) -0.008(3) 0.009(3) -0.001(3)
C102 0.038(5) 0.038(4) 0.039(5) 0.001(3) 0.012(4) 0.012(3)
C103 0.028(4) 0.052(5) 0.045(5) 0.000(4) 0.017(4) 0.007(4)
C104 0.026(4) 0.041(4) 0.039(5) -0.008(3) 0.013(3) -0.006(3)
C105 0.022(3) 0.029(3) 0.023(3) 0.001(3) 0.010(3) 0.000(3)
C106 0.045(5) 0.038(4) 0.024(4) 0.006(3) 0.011(3) -0.008(3)
C107 0.055(6) 0.043(5) 0.027(4) 0.011(3) 0.006(4) -0.003(4)
C108 0.062(6) 0.033(4) 0.050(6) 0.007(4) 0.024(5) -0.015(4)
C109 0.046(5) 0.043(5) 0.046(5) -0.003(4) 0.013(4) -0.021(4)
C110 0.033(4) 0.035(4) 0.031(4) 0.001(3) 0.005(3) -0.009(3)
B1 0.061(7) 0.036(5) 0.050(6) 0.001(4) 0.016(5) 0.013(5)
F1 0.055(3) 0.039(3) 0.056(4) 0.002(2) 0.001(3) -0.004(2)
F2 0.083(5) 0.087(5) 0.045(4) 0.003(3) 0.016(3) -0.011(4)
F3 0.188(10) 0.076(5) 0.047(4) 0.004(4) -0.025(5) -0.063(6)
F4 0.133(9) 0.082(6) 0.276(16) 0.063(8) 0.133(10) 0.069(6)
B2 0.035(14) 0.08(2) 0.21(5) -0.06(2) 0.05(2) -0.019(14)
F5 0.120(7) 0.085(5) 0.148(8) 0.036(5) 0.036(6) 0.018(5)
F6 0.120(7) 0.085(5) 0.148(8) 0.036(5) 0.036(6) 0.018(5)
F7 0.120(7) 0.085(5) 0.148(8) 0.036(5) 0.036(6) 0.018(5)
C111 0.083(11) 0.118(13) 0.089(11) -0.024(10) 0.016(9) 0.021(9)
Cl1 0.190(6) 0.116(4) 0.108(4) 0.008(3) -0.010(4) 0.061(4)
Cl2 0.136(4) 0.097(3) 0.097(3) -0.020(2) -0.014(3) 0.047(3)
C112 0.100(11) 0.045(6) 0.131(14) 0.020(7) -0.059(10) -0.011(7)
Cl3 0.104(3) 0.0421(14) 0.100(3) 0.0093(15) -0.027(2) -0.0070(15)
Cl4 0.096(3) 0.135(4) 0.111(3) 0.059(3) -0.038(2) -0.060(3)
C113 0.082(10) 0.115(13) 0.091(11) -0.016(10) -0.002(8) 0.043(9)
Cl5 0.181(7) 0.344(11) 0.103(4) -0.057(6) -0.016(4) 0.172(8)
Cl6 0.083(3) 0.112(3) 0.096(3) 0.023(2) 0.026(2) 0.026(2)
# MOLECULAR GEOMETRY
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.929(7) . ?
Ir1 P1 2.3422(17) . ?
Ir1 P3 2.3447(17) . ?
Ir1 P2 2.4221(17) . ?
C1 O1 1.126(9) . ?
P1 C8 1.831(8) . ?
P1 C14 1.833(7) . ?
P1 C2 1.835(7) . ?
C2 C7 1.398(10) . ?
C2 C3 1.399(10) . ?
C3 C4 1.394(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.366(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.377(11) . ?
C8 C9 1.408(12) . ?
C9 C10 1.392(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.361(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.414(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.388(11) . ?
C14 C15 1.393(10) . ?
C15 C16 1.421(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.353(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
P2 C32 1.819(7) . ?
P2 C20 1.823(7) . ?
P2 C26 1.835(7) . ?
C20 C25 1.392(10) . ?
C20 C21 1.417(10) . ?
C21 C22 1.397(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.346(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(11) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.389(10) . ?
C26 C27 1.409(10) . ?
C27 C28 1.392(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.375(10) . ?
C32 C33 1.422(10) . ?
C33 C34 1.378(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.368(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(11) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
P3 C38 1.819(7) . ?
P3 C50 1.825(7) . ?
P3 C44 1.826(7) . ?
C38 C43 1.380(10) . ?
C38 C39 1.389(10) . ?
C39 C40 1.400(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(11) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.384(11) . ?
C44 C49 1.406(11) . ?
C45 C46 1.405(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.358(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.364(12) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.393(11) . ?
C50 C51 1.394(11) . ?
C51 C52 1.438(12) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(11) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
Ir2 C56 1.928(7) . ?
Ir2 P4 2.3467(17) . ?
Ir2 P6 2.3493(17) . ?
Ir2 P5 2.4207(18) . ?
C56 O2 1.130(9) . ?
P4 C69 1.825(7) . ?
P4 C63 1.833(7) . ?
P4 C57 1.833(8) . ?
C57 C62 1.388(11) . ?
C57 C58 1.390(11) . ?
C58 C59 1.386(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.394(15) . ?
C59 H59 0.9500 . ?
C60 C61 1.373(15) . ?
C60 H60 0.9500 . ?
C61 C62 1.375(12) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.380(10) . ?
C63 C68 1.406(10) . ?
C64 C65 1.373(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(13) . ?
C65 H65 0.9500 . ?
C66 C67 1.369(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.405(11) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.382(10) . ?
C69 C74 1.408(10) . ?
C70 C71 1.394(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.365(13) . ?
C71 H71 0.9500 . ?
C72 C73 1.374(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.392(10) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
P5 C75 1.835(7) . ?
P5 C87 1.842(7) . ?
P5 C81 1.844(8) . ?
C75 C80 1.385(10) . ?
C75 C76 1.397(10) . ?
C76 C77 1.386(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.402(11) . ?
C77 H77 0.9500 . ?
C78 C79 1.368(12) . ?
C78 H78 0.9500 . ?
C79 C80 1.403(11) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.377(11) . ?
C81 C86 1.392(11) . ?
C82 C83 1.384(13) . ?
C82 H82 0.9500 . ?
C83 C84 1.396(16) . ?
C83 H83 0.9500 . ?
C84 C85 1.363(14) . ?
C84 H84 0.9500 . ?
C85 C86 1.391(11) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.382(11) . ?
C87 C92 1.403(11) . ?
C88 C89 1.411(11) . ?
C88 H88 0.9500 . ?
C89 C90 1.363(13) . ?
C89 H89 0.9500 . ?
C90 C91 1.377(13) . ?
C90 H90 0.9500 . ?
C91 C92 1.378(11) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
P6 C93 1.812(7) . ?
P6 C105 1.829(7) . ?
P6 C99 1.836(7) . ?
C93 C94 1.401(11) . ?
C93 C98 1.415(11) . ?
C94 C95 1.401(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.349(14) . ?
C95 H95 0.9500 . ?
C96 C97 1.402(14) . ?
C96 H96 0.9500 . ?
C97 C98 1.371(11) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C104 1.393(10) . ?
C99 C100 1.400(10) . ?
C100 C101 1.385(11) . ?
C100 H100 0.9500 . ?
C101 C102 1.376(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.380(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.398(11) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C110 1.380(10) . ?
C105 C106 1.413(11) . ?
C106 C107 1.382(11) . ?
C106 H106 0.9500 . ?
C107 C108 1.389(13) . ?
C107 H107 0.9500 . ?
C108 C109 1.394(14) . ?
C108 H108 0.9500 . ?
C109 C110 1.383(11) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
B1 F3 1.345(15) . ?
B1 F2 1.383(13) . ?
B1 F1 1.386(13) . ?
B1 F4 1.400(14) . ?
B2 F5 1.12(4) . ?
B2 F7 1.17(4) . ?
B2 B2 1.26(9) 3_666 ?
B2 F6 1.51(5) . ?
B2 F5 1.67(5) 3_666 ?
F5 B2 1.67(5) 3_666 ?
B3 F9 1.26(5) . ?
B3 F10 1.27(5) . ?
B3 F8 1.42(5) 3_667 ?
B3 F8 1.43(5) . ?
B3 B3 1.52(9) 3_667 ?
F8 B3 1.42(5) 3_667 ?
C111 Cl1 1.688(18) . ?
C111 Cl2 1.751(16) . ?
C111 H111 0.9900 . ?
C111 H112 0.9900 . ?
C112 Cl4 1.753(18) . ?
C112 Cl3 1.756(13) . ?
C112 H113 0.9900 . ?
C112 H114 0.9900 . ?
C113 Cl5 1.572(16) . ?
C113 Cl6 1.676(14) . ?
C113 H115 0.9900 . ?
C113 H116 0.9900 . ?
C114 Cl8 1.76(2) . ?
C114 Cl7 1.79(2) . ?
C114 H117 0.9900 . ?
C114 H118 0.9900 . ?
C115 Cl11 1.470(15) . ?
C115 Cl10 1.496(13) . ?
C115 Cl9 1.521(12) . ?
C115 H119 0.9900 . ?
C115 H120 0.9900 . ?
C115 H121 0.9900 . ?
C115 H122 0.9900 . ?
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
C1 Ir1 P1 101.0(2) . . ?
C1 Ir1 P3 97.4(2) . . ?
P1 Ir1 P3 145.99(6) . . ?
C1 Ir1 P2 92.2(2) . . ?
P1 Ir1 P2 104.20(6) . . ?
P3 Ir1 P2 103.38(6) . . ?
O1 C1 Ir1 176.5(7) . . ?
C8 P1 C14 107.1(4) . . ?
C8 P1 C2 102.0(3) . . ?
C14 P1 C2 101.8(3) . . ?
C8 P1 Ir1 118.9(2) . . ?
C14 P1 Ir1 113.3(2) . . ?
C2 P1 Ir1 111.8(2) . . ?
C7 C2 C3 118.6(7) . . ?
C7 C2 P1 118.5(6) . . ?
C3 C2 P1 122.9(5) . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.7(8) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.7(7) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 120.2(7) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C13 C8 C9 117.9(7) . . ?
C13 C8 P1 122.8(6) . . ?
C9 C8 P1 118.6(6) . . ?
C10 C9 C8 120.0(9) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 121.1(10) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.3(9) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 119.2(9) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C8 122.5(9) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
C19 C14 C15 120.1(7) . . ?
C19 C14 P1 116.4(6) . . ?
C15 C14 P1 123.4(6) . . ?
C14 C15 C16 118.5(9) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 121.0(8) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.5(8) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 119.7(9) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.1(8) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C32 P2 C20 105.9(3) . . ?
C32 P2 C26 99.5(3) . . ?
C20 P2 C26 104.2(3) . . ?
C32 P2 Ir1 115.4(2) . . ?
C20 P2 Ir1 116.5(2) . . ?
C26 P2 Ir1 113.4(2) . . ?
C25 C20 C21 118.6(7) . . ?
C25 C20 P2 123.0(6) . . ?
C21 C20 P2 118.4(5) . . ?
C22 C21 C20 118.0(7) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C23 C22 C21 122.9(8) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C24 119.7(8) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.4(8) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C20 121.2(7) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C31 C26 C27 117.8(7) . . ?
C31 C26 P2 120.8(6) . . ?
C27 C26 P2 121.2(6) . . ?
C28 C27 C26 120.6(7) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.3(8) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 118.8(8) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C31 C30 C29 121.2(8) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C26 121.2(8) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
C37 C32 C33 118.4(7) . . ?
C37 C32 P2 121.5(6) . . ?
C33 C32 P2 119.8(6) . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.7(9) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 119.5(8) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.4(8) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.8(8) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C38 P3 C50 104.3(3) . . ?
C38 P3 C44 103.9(3) . . ?
C50 P3 C44 103.7(3) . . ?
C38 P3 Ir1 117.6(2) . . ?
C50 P3 Ir1 116.0(2) . . ?
C44 P3 Ir1 109.8(2) . . ?
C43 C38 C39 118.9(7) . . ?
C43 C38 P3 122.1(6) . . ?
C39 C38 P3 119.0(5) . . ?
C38 C39 C40 120.7(7) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 118.6(8) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C42 C41 C40 120.7(7) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.9(8) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 121.1(8) . . ?
C38 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C49 118.4(7) . . ?
C45 C44 P3 121.1(6) . . ?
C49 C44 P3 120.5(6) . . ?
C44 C45 C46 119.1(8) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 121.0(9) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 120.3(9) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 119.8(8) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C44 121.4(8) . . ?
C48 C49 H49 119.3 . . ?
C44 C49 H49 119.3 . . ?
C55 C50 C51 118.8(7) . . ?
C55 C50 P3 119.1(6) . . ?
C51 C50 P3 122.0(6) . . ?
C50 C51 C52 119.6(8) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 119.6(8) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 119.8(8) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 120.7(8) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C50 121.4(7) . . ?
C54 C55 H55 119.3 . . ?
C50 C55 H55 119.3 . . ?
C56 Ir2 P4 97.1(2) . . ?
C56 Ir2 P6 100.7(2) . . ?
P4 Ir2 P6 147.59(6) . . ?
C56 Ir2 P5 91.8(2) . . ?
P4 Ir2 P5 102.98(6) . . ?
P6 Ir2 P5 103.35(6) . . ?
O2 C56 Ir2 178.0(7) . . ?
C69 P4 C63 103.9(3) . . ?
C69 P4 C57 102.8(3) . . ?
C63 P4 C57 103.2(3) . . ?
C69 P4 Ir2 117.4(2) . . ?
C63 P4 Ir2 116.9(2) . . ?
C57 P4 Ir2 110.9(2) . . ?
C62 C57 C58 117.9(7) . . ?
C62 C57 P4 120.5(6) . . ?
C58 C57 P4 121.6(6) . . ?
C59 C58 C57 120.8(9) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C58 C59 C60 119.8(9) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C61 C60 C59 119.7(9) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C62 120.0(9) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 121.7(8) . . ?
C61 C62 H62 119.1 . . ?
C57 C62 H62 119.1 . . ?
C64 C63 C68 120.1(7) . . ?
C64 C63 P4 119.4(5) . . ?
C68 C63 P4 120.4(6) . . ?
C65 C64 C63 120.6(7) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 119.9(8) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.3(8) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 120.5(8) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C63 118.6(7) . . ?
C67 C68 H68 120.7 . . ?
C63 C68 H68 120.7 . . ?
C70 C69 C74 119.2(7) . . ?
C70 C69 P4 123.2(6) . . ?
C74 C69 P4 117.6(5) . . ?
C69 C70 C71 120.0(8) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.3(8) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C73 121.0(8) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C72 C73 C74 119.6(8) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C73 C74 C69 119.9(7) . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C75 P5 C87 104.6(3) . . ?
C75 P5 C81 104.9(3) . . ?
C87 P5 C81 99.6(3) . . ?
C75 P5 Ir2 116.8(2) . . ?
C87 P5 Ir2 113.0(2) . . ?
C81 P5 Ir2 116.0(3) . . ?
C80 C75 C76 119.2(7) . . ?
C80 C75 P5 122.3(6) . . ?
C76 C75 P5 118.5(5) . . ?
C77 C76 C75 120.6(7) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C76 C77 C78 119.9(7) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C79 C78 C77 119.5(7) . . ?
C79 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C78 C79 C80 120.9(7) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C75 C80 C79 119.9(7) . . ?
C75 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C82 C81 C86 118.8(7) . . ?
C82 C81 P5 120.7(6) . . ?
C86 C81 P5 120.5(6) . . ?
C81 C82 C83 121.0(9) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C82 C83 C84 119.1(9) . . ?
C82 C83 H83 120.5 . . ?
C84 C83 H83 120.5 . . ?
C85 C84 C83 120.7(9) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C84 C85 C86 119.6(8) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 H85 120.2 . . ?
C85 C86 C81 120.7(8) . . ?
C85 C86 H86 119.7 . . ?
C81 C86 H86 119.7 . . ?
C88 C87 C92 118.8(7) . . ?
C88 C87 P5 119.1(6) . . ?
C92 C87 P5 121.7(6) . . ?
C87 C88 C89 120.0(8) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C90 C89 C88 120.2(8) . . ?
C90 C89 H89 119.9 . . ?
C88 C89 H89 119.9 . . ?
C89 C90 C91 120.1(7) . . ?
C89 C90 H90 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 C92 120.6(8) . . ?
C90 C91 H91 119.7 . . ?
C92 C91 H91 119.7 . . ?
C91 C92 C87 120.3(7) . . ?
C91 C92 H92 119.9 . . ?
C87 C92 H92 119.9 . . ?
C93 P6 C105 109.1(3) . . ?
C93 P6 C99 101.1(3) . . ?
C105 P6 C99 100.8(3) . . ?
C93 P6 Ir2 118.4(2) . . ?
C105 P6 Ir2 113.3(2) . . ?
C99 P6 Ir2 112.1(2) . . ?
C94 C93 C98 117.7(7) . . ?
C94 C93 P6 119.1(6) . . ?
C98 C93 P6 122.9(6) . . ?
C95 C94 C93 120.2(8) . . ?
C95 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
C96 C95 C94 120.9(8) . . ?
C96 C95 H95 119.5 . . ?
C94 C95 H95 119.5 . . ?
C95 C96 C97 120.2(8) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C98 C97 C96 119.9(9) . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C98 C93 121.0(8) . . ?
C97 C98 H98 119.5 . . ?
C93 C98 H98 119.5 . . ?
C104 C99 C100 119.2(7) . . ?
C104 C99 P6 117.9(5) . . ?
C100 C99 P6 122.9(5) . . ?
C101 C100 C99 120.0(7) . . ?
C101 C100 H100 120.0 . . ?
C99 C100 H100 120.0 . . ?
C102 C101 C100 120.7(8) . . ?
C102 C101 H101 119.7 . . ?
C100 C101 H101 119.7 . . ?
C101 C102 C103 119.9(8) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 C104 120.4(8) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C99 C104 C103 119.8(8) . . ?
C99 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C110 C105 C106 118.6(7) . . ?
C110 C105 P6 125.5(6) . . ?
C106 C105 P6 115.8(6) . . ?
C107 C106 C105 120.6(8) . . ?
C107 C106 H106 119.7 . . ?
C105 C106 H106 119.7 . . ?
C106 C107 C108 120.1(8) . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 C109 119.3(8) . . ?
C107 C108 H108 120.4 . . ?
C109 C108 H108 120.4 . . ?
C110 C109 C108 120.7(8) . . ?
C110 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C105 C110 C109 120.7(8) . . ?
C105 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
F3 B1 F2 108.4(11) . . ?
F3 B1 F1 111.0(9) . . ?
F2 B1 F1 109.3(9) . . ?
F3 B1 F4 115.3(11) . . ?
F2 B1 F4 105.4(10) . . ?
F1 B1 F4 107.2(10) . . ?
F5 B2 F7 122(5) . . ?
F5 B2 B2 89(3) . 3_666 ?
F7 B2 B2 118(4) . 3_666 ?
F5 B2 F6 111(3) . . ?
F7 B2 F6 111(3) . . ?
B2 B2 F6 102(6) 3_666 . ?
F5 B2 F5 131(3) . 3_666 ?
F7 B2 F5 90(2) . 3_666 ?
B2 B2 F5 42(3) 3_666 3_666 ?
F6 B2 F5 85(3) . 3_666 ?
B2 F5 B2 49(3) . 3_666 ?
F9 B3 F10 119(4) . . ?
F9 B3 F8 114(4) . 3_667 ?
F10 B3 F8 105(4) . 3_667 ?
F9 B3 F8 115(4) . . ?
F10 B3 F8 83(3) . . ?
F8 B3 F8 115(3) 3_667 . ?
F9 B3 B3 142(6) . 3_667 ?
F10 B3 B3 97(5) . 3_667 ?
F8 B3 B3 58(3) 3_667 3_667 ?
F8 B3 B3 58(3) . 3_667 ?
B3 F8 B3 65(3) 3_667 . ?
Cl1 C111 Cl2 112.2(9) . . ?
Cl1 C111 H111 109.2 . . ?
Cl2 C111 H111 109.2 . . ?
Cl1 C111 H112 109.2 . . ?
Cl2 C111 H112 109.2 . . ?
H111 C111 H112 107.9 . . ?
Cl4 C112 Cl3 111.3(11) . . ?
Cl4 C112 H113 109.4 . . ?
Cl3 C112 H113 109.4 . . ?
Cl4 C112 H114 109.4 . . ?
Cl3 C112 H114 109.4 . . ?
H113 C112 H114 108.0 . . ?
Cl5 C113 Cl6 122.2(10) . . ?
Cl5 C113 H115 106.8 . . ?
Cl6 C113 H115 106.8 . . ?
Cl5 C113 H116 106.8 . . ?
Cl6 C113 H116 106.8 . . ?
H115 C113 H116 106.6 . . ?
Cl8 C114 Cl7 121(2) . . ?
Cl8 C114 H117 107.0 . . ?
Cl7 C114 H117 107.0 . . ?
Cl8 C114 H118 107.0 . . ?
Cl7 C114 H118 107.0 . . ?
H117 C114 H118 106.7 . . ?
Cl11 C115 Cl10 85.7(11) . . ?
Cl11 C115 Cl9 123.2(15) . . ?
Cl10 C115 Cl9 146.4(18) . . ?
Cl11 C115 H119 28.7 . . ?
Cl10 C115 H119 100.2 . . ?
Cl9 C115 H119 100.2 . . ?
Cl11 C115 H120 82.7 . . ?
Cl10 C115 H120 100.2 . . ?
Cl9 C115 H120 100.2 . . ?
H119 C115 H120 104.2 . . ?
Cl11 C115 H121 106.5 . . ?
Cl10 C115 H121 77.0 . . ?
Cl9 C115 H121 106.5 . . ?
H119 C115 H121 133.9 . . ?
H120 C115 H121 34.9 . . ?
Cl11 C115 H122 106.5 . . ?
Cl10 C115 H122 43.2 . . ?
Cl9 C115 H122 106.5 . . ?
H119 C115 H122 100.8 . . ?
H120 C115 H122 139.1 . . ?
H121 C115 H122 106.5 . . ?
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
P1 Ir1 C1 O1 -114(13) . . . . ?
P3 Ir1 C1 O1 37(13) . . . . ?
P2 Ir1 C1 O1 141(13) . . . . ?
C1 Ir1 P1 C8 -116.5(4) . . . . ?
P3 Ir1 P1 C8 121.9(3) . . . . ?
P2 Ir1 P1 C8 -21.4(3) . . . . ?
C1 Ir1 P1 C14 10.6(4) . . . . ?
P3 Ir1 P1 C14 -110.9(3) . . . . ?
P2 Ir1 P1 C14 105.8(3) . . . . ?
C1 Ir1 P1 C2 125.0(3) . . . . ?
P3 Ir1 P1 C2 3.4(3) . . . . ?
P2 Ir1 P1 C2 -139.9(2) . . . . ?
C8 P1 C2 C7 65.0(7) . . . . ?
C14 P1 C2 C7 -45.5(7) . . . . ?
Ir1 P1 C2 C7 -166.8(5) . . . . ?
C8 P1 C2 C3 -114.7(7) . . . . ?
C14 P1 C2 C3 134.7(6) . . . . ?
Ir1 P1 C2 C3 13.4(7) . . . . ?
C7 C2 C3 C4 -0.4(11) . . . . ?
P1 C2 C3 C4 179.3(6) . . . . ?
C2 C3 C4 C5 -0.5(13) . . . . ?
C3 C4 C5 C6 0.6(13) . . . . ?
C4 C5 C6 C7 0.1(13) . . . . ?
C5 C6 C7 C2 -1.0(13) . . . . ?
C3 C2 C7 C6 1.1(12) . . . . ?
P1 C2 C7 C6 -178.6(6) . . . . ?
C14 P1 C8 C13 -52.7(7) . . . . ?
C2 P1 C8 C13 -159.2(7) . . . . ?
Ir1 P1 C8 C13 77.3(7) . . . . ?
C14 P1 C8 C9 136.2(6) . . . . ?
C2 P1 C8 C9 29.7(7) . . . . ?
Ir1 P1 C8 C9 -93.8(6) . . . . ?
C13 C8 C9 C10 0.5(12) . . . . ?
P1 C8 C9 C10 172.0(7) . . . . ?
C8 C9 C10 C11 -0.4(13) . . . . ?
C9 C10 C11 C12 0.7(14) . . . . ?
C10 C11 C12 C13 -1.1(13) . . . . ?
C11 C12 C13 C8 1.3(13) . . . . ?
C9 C8 C13 C12 -0.9(12) . . . . ?
P1 C8 C13 C12 -172.1(6) . . . . ?
C8 P1 C14 C19 175.0(6) . . . . ?
C2 P1 C14 C19 -78.4(7) . . . . ?
Ir1 P1 C14 C19 41.9(7) . . . . ?
C8 P1 C14 C15 -9.0(8) . . . . ?
C2 P1 C14 C15 97.6(7) . . . . ?
Ir1 P1 C14 C15 -142.1(6) . . . . ?
C19 C14 C15 C16 -0.7(12) . . . . ?
P1 C14 C15 C16 -176.6(6) . . . . ?
C14 C15 C16 C17 1.3(13) . . . . ?
C15 C16 C17 C18 -0.8(14) . . . . ?
C16 C17 C18 C19 -0.2(14) . . . . ?
C15 C14 C19 C18 -0.2(13) . . . . ?
P1 C14 C19 C18 175.9(7) . . . . ?
C17 C18 C19 C14 0.7(14) . . . . ?
C1 Ir1 P2 C32 56.2(3) . . . . ?
P1 Ir1 P2 C32 -45.7(3) . . . . ?
P3 Ir1 P2 C32 154.4(3) . . . . ?
C1 Ir1 P2 C20 -178.7(3) . . . . ?
P1 Ir1 P2 C20 79.4(2) . . . . ?
P3 Ir1 P2 C20 -80.5(3) . . . . ?
C1 Ir1 P2 C26 -57.7(3) . . . . ?
P1 Ir1 P2 C26 -159.6(3) . . . . ?
P3 Ir1 P2 C26 40.5(3) . . . . ?
C32 P2 C20 C25 -81.1(7) . . . . ?
C26 P2 C20 C25 23.4(7) . . . . ?
Ir1 P2 C20 C25 149.2(6) . . . . ?
C32 P2 C20 C21 99.9(6) . . . . ?
C26 P2 C20 C21 -155.6(6) . . . . ?
Ir1 P2 C20 C21 -29.8(6) . . . . ?
C25 C20 C21 C22 -2.9(11) . . . . ?
P2 C20 C21 C22 176.2(6) . . . . ?
C20 C21 C22 C23 0.2(12) . . . . ?
C21 C22 C23 C24 1.7(14) . . . . ?
C22 C23 C24 C25 -0.7(13) . . . . ?
C23 C24 C25 C20 -2.1(13) . . . . ?
C21 C20 C25 C24 3.9(11) . . . . ?
P2 C20 C25 C24 -175.1(6) . . . . ?
C32 P2 C26 C31 -30.3(7) . . . . ?
C20 P2 C26 C31 -139.6(7) . . . . ?
Ir1 P2 C26 C31 92.8(7) . . . . ?
C32 P2 C26 C27 154.4(6) . . . . ?
C20 P2 C26 C27 45.2(7) . . . . ?
Ir1 P2 C26 C27 -82.5(6) . . . . ?
C31 C26 C27 C28 -1.8(12) . . . . ?
P2 C26 C27 C28 173.6(6) . . . . ?
C26 C27 C28 C29 1.2(13) . . . . ?
C27 C28 C29 C30 -0.4(14) . . . . ?
C28 C29 C30 C31 0.3(16) . . . . ?
C29 C30 C31 C26 -1.0(15) . . . . ?
C27 C26 C31 C30 1.7(13) . . . . ?
P2 C26 C31 C30 -173.8(7) . . . . ?
C20 P2 C32 C37 -157.5(6) . . . . ?
C26 P2 C32 C37 94.7(7) . . . . ?
Ir1 P2 C32 C37 -27.1(7) . . . . ?
C20 P2 C32 C33 29.0(7) . . . . ?
C26 P2 C32 C33 -78.9(7) . . . . ?
Ir1 P2 C32 C33 159.4(5) . . . . ?
C37 C32 C33 C34 0.3(12) . . . . ?
P2 C32 C33 C34 174.0(7) . . . . ?
C32 C33 C34 C35 -0.1(15) . . . . ?
C33 C34 C35 C36 -0.4(16) . . . . ?
C34 C35 C36 C37 0.7(15) . . . . ?
C33 C32 C37 C36 0.0(12) . . . . ?
P2 C32 C37 C36 -173.6(6) . . . . ?
C35 C36 C37 C32 -0.5(13) . . . . ?
C1 Ir1 P3 C38 128.3(3) . . . . ?
P1 Ir1 P3 C38 -109.2(3) . . . . ?
P2 Ir1 P3 C38 34.3(3) . . . . ?
C1 Ir1 P3 C50 3.9(4) . . . . ?
P1 Ir1 P3 C50 126.4(3) . . . . ?
P2 Ir1 P3 C50 -90.2(3) . . . . ?
C1 Ir1 P3 C44 -113.2(3) . . . . ?
P1 Ir1 P3 C44 9.3(3) . . . . ?
P2 Ir1 P3 C44 152.8(3) . . . . ?
C50 P3 C38 C43 -12.1(7) . . . . ?
C44 P3 C38 C43 96.2(7) . . . . ?
Ir1 P3 C38 C43 -142.2(6) . . . . ?
C50 P3 C38 C39 166.7(6) . . . . ?
C44 P3 C38 C39 -85.0(6) . . . . ?
Ir1 P3 C38 C39 36.7(7) . . . . ?
C43 C38 C39 C40 1.2(11) . . . . ?
P3 C38 C39 C40 -177.7(6) . . . . ?
C38 C39 C40 C41 -0.7(12) . . . . ?
C39 C40 C41 C42 -0.7(13) . . . . ?
C40 C41 C42 C43 1.6(14) . . . . ?
C39 C38 C43 C42 -0.3(12) . . . . ?
P3 C38 C43 C42 178.5(7) . . . . ?
C41 C42 C43 C38 -1.0(13) . . . . ?
C38 P3 C44 C45 2.6(8) . . . . ?
C50 P3 C44 C45 111.4(7) . . . . ?
Ir1 P3 C44 C45 -124.1(7) . . . . ?
C38 P3 C44 C49 -179.4(6) . . . . ?
C50 P3 C44 C49 -70.5(7) . . . . ?
Ir1 P3 C44 C49 54.0(7) . . . . ?
C49 C44 C45 C46 -0.8(13) . . . . ?
P3 C44 C45 C46 177.3(8) . . . . ?
C44 C45 C46 C47 -0.1(18) . . . . ?
C45 C46 C47 C48 1.8(19) . . . . ?
C46 C47 C48 C49 -2.4(16) . . . . ?
C47 C48 C49 C44 1.4(13) . . . . ?
C45 C44 C49 C48 0.2(12) . . . . ?
P3 C44 C49 C48 -177.9(7) . . . . ?
C38 P3 C50 C55 -82.1(6) . . . . ?
C44 P3 C50 C55 169.4(6) . . . . ?
Ir1 P3 C50 C55 49.0(7) . . . . ?
C38 P3 C50 C51 95.7(7) . . . . ?
C44 P3 C50 C51 -12.8(7) . . . . ?
Ir1 P3 C50 C51 -133.2(6) . . . . ?
C55 C50 C51 C52 -1.0(11) . . . . ?
P3 C50 C51 C52 -178.8(6) . . . . ?
C50 C51 C52 C53 -0.3(12) . . . . ?
C51 C52 C53 C54 2.3(13) . . . . ?
C52 C53 C54 C55 -3.0(14) . . . . ?
C53 C54 C55 C50 1.7(13) . . . . ?
C51 C50 C55 C54 0.3(12) . . . . ?
P3 C50 C55 C54 178.2(6) . . . . ?
P4 Ir2 C56 O2 -28(22) . . . . ?
P6 Ir2 C56 O2 124(22) . . . . ?
P5 Ir2 C56 O2 -132(22) . . . . ?
C56 Ir2 P4 C69 -2.8(3) . . . . ?
P6 Ir2 P4 C69 -125.6(3) . . . . ?
P5 Ir2 P4 C69 90.7(3) . . . . ?
C56 Ir2 P4 C63 -127.2(3) . . . . ?
P6 Ir2 P4 C63 109.9(3) . . . . ?
P5 Ir2 P4 C63 -33.7(3) . . . . ?
C56 Ir2 P4 C57 114.9(3) . . . . ?
P6 Ir2 P4 C57 -8.0(3) . . . . ?
P5 Ir2 P4 C57 -151.6(3) . . . . ?
C69 P4 C57 C62 74.0(7) . . . . ?
C63 P4 C57 C62 -178.2(6) . . . . ?
Ir2 P4 C57 C62 -52.3(7) . . . . ?
C69 P4 C57 C58 -105.1(7) . . . . ?
C63 P4 C57 C58 2.6(8) . . . . ?
Ir2 P4 C57 C58 128.6(7) . . . . ?
C62 C57 C58 C59 1.9(14) . . . . ?
P4 C57 C58 C59 -178.9(9) . . . . ?
C57 C58 C59 C60 -0.2(18) . . . . ?
C58 C59 C60 C61 -1.9(19) . . . . ?
C59 C60 C61 C62 2.3(18) . . . . ?
C60 C61 C62 C57 -0.6(15) . . . . ?
C58 C57 C62 C61 -1.5(13) . . . . ?
P4 C57 C62 C61 179.3(7) . . . . ?
C69 P4 C63 C64 -170.0(6) . . . . ?
C57 P4 C63 C64 83.1(6) . . . . ?
Ir2 P4 C63 C64 -39.0(7) . . . . ?
C69 P4 C63 C68 13.9(7) . . . . ?
C57 P4 C63 C68 -93.0(7) . . . . ?
Ir2 P4 C63 C68 145.0(6) . . . . ?
C68 C63 C64 C65 -2.4(11) . . . . ?
P4 C63 C64 C65 -178.5(6) . . . . ?
C63 C64 C65 C66 0.1(12) . . . . ?
C64 C65 C66 C67 1.2(13) . . . . ?
C65 C66 C67 C68 -0.1(14) . . . . ?
C66 C67 C68 C63 -2.1(13) . . . . ?
C64 C63 C68 C67 3.3(12) . . . . ?
P4 C63 C68 C67 179.4(6) . . . . ?
C63 P4 C69 C70 -103.4(6) . . . . ?
C57 P4 C69 C70 3.9(7) . . . . ?
Ir2 P4 C69 C70 125.9(6) . . . . ?
C63 P4 C69 C74 75.1(6) . . . . ?
C57 P4 C69 C74 -177.7(6) . . . . ?
Ir2 P4 C69 C74 -55.7(6) . . . . ?
C74 C69 C70 C71 -0.8(11) . . . . ?
P4 C69 C70 C71 177.6(6) . . . . ?
C69 C70 C71 C72 -0.5(13) . . . . ?
C70 C71 C72 C73 1.2(14) . . . . ?
C71 C72 C73 C74 -0.6(13) . . . . ?
C72 C73 C74 C69 -0.7(13) . . . . ?
C70 C69 C74 C73 1.4(11) . . . . ?
P4 C69 C74 C73 -177.2(6) . . . . ?
C56 Ir2 P5 C75 179.2(3) . . . . ?
P4 Ir2 P5 C75 81.6(3) . . . . ?
P6 Ir2 P5 C75 -79.4(3) . . . . ?
C56 Ir2 P5 C87 57.9(3) . . . . ?
P4 Ir2 P5 C87 -39.8(3) . . . . ?
P6 Ir2 P5 C87 159.3(3) . . . . ?
C56 Ir2 P5 C81 -56.3(3) . . . . ?
P4 Ir2 P5 C81 -153.9(3) . . . . ?
P6 Ir2 P5 C81 45.1(3) . . . . ?
C87 P5 C75 C80 -25.2(7) . . . . ?
C81 P5 C75 C80 79.1(7) . . . . ?
Ir2 P5 C75 C80 -150.9(5) . . . . ?
C87 P5 C75 C76 153.3(6) . . . . ?
C81 P5 C75 C76 -102.3(6) . . . . ?
Ir2 P5 C75 C76 27.6(7) . . . . ?
C80 C75 C76 C77 0.4(12) . . . . ?
P5 C75 C76 C77 -178.2(7) . . . . ?
C75 C76 C77 C78 1.8(13) . . . . ?
C76 C77 C78 C79 -2.5(14) . . . . ?
C77 C78 C79 C80 1.1(13) . . . . ?
C76 C75 C80 C79 -1.9(11) . . . . ?
P5 C75 C80 C79 176.6(6) . . . . ?
C78 C79 C80 C75 1.2(13) . . . . ?
C75 P5 C81 C82 -35.1(8) . . . . ?
C87 P5 C81 C82 72.9(7) . . . . ?
Ir2 P5 C81 C82 -165.5(6) . . . . ?
C75 P5 C81 C86 147.1(6) . . . . ?
C87 P5 C81 C86 -104.9(6) . . . . ?
Ir2 P5 C81 C86 16.7(7) . . . . ?
C86 C81 C82 C83 1.7(14) . . . . ?
P5 C81 C82 C83 -176.1(8) . . . . ?
C81 C82 C83 C84 -3.2(17) . . . . ?
C82 C83 C84 C85 2.4(18) . . . . ?
C83 C84 C85 C86 -0.3(16) . . . . ?
C84 C85 C86 C81 -1.2(13) . . . . ?
C82 C81 C86 C85 0.5(12) . . . . ?
P5 C81 C86 C85 178.3(6) . . . . ?
C75 P5 C87 C88 146.9(6) . . . . ?
C81 P5 C87 C88 38.6(7) . . . . ?
Ir2 P5 C87 C88 -85.1(6) . . . . ?
C75 P5 C87 C92 -40.1(7) . . . . ?
C81 P5 C87 C92 -148.3(6) . . . . ?
Ir2 P5 C87 C92 88.0(6) . . . . ?
C92 C87 C88 C89 0.6(11) . . . . ?
P5 C87 C88 C89 173.8(6) . . . . ?
C87 C88 C89 C90 0.5(13) . . . . ?
C88 C89 C90 C91 -0.6(13) . . . . ?
C89 C90 C91 C92 -0.2(13) . . . . ?
C90 C91 C92 C87 1.3(13) . . . . ?
C88 C87 C92 C91 -1.4(11) . . . . ?
P5 C87 C92 C91 -174.5(6) . . . . ?
C56 Ir2 P6 C93 121.8(4) . . . . ?
P4 Ir2 P6 C93 -116.2(3) . . . . ?
P5 Ir2 P6 C93 27.4(3) . . . . ?
C56 Ir2 P6 C105 -7.9(3) . . . . ?
P4 Ir2 P6 C105 114.1(3) . . . . ?
P5 Ir2 P6 C105 -102.3(3) . . . . ?
C56 Ir2 P6 C99 -121.0(3) . . . . ?
P4 Ir2 P6 C99 1.0(3) . . . . ?
P5 Ir2 P6 C99 144.5(3) . . . . ?
C105 P6 C93 C94 -136.5(6) . . . . ?
C99 P6 C93 C94 -30.8(7) . . . . ?
Ir2 P6 C93 C94 92.0(6) . . . . ?
C105 P6 C93 C98 50.1(7) . . . . ?
C99 P6 C93 C98 155.7(6) . . . . ?
Ir2 P6 C93 C98 -81.4(6) . . . . ?
C98 C93 C94 C95 0.0(11) . . . . ?
P6 C93 C94 C95 -173.8(6) . . . . ?
C93 C94 C95 C96 1.2(13) . . . . ?
C94 C95 C96 C97 -2.5(13) . . . . ?
C95 C96 C97 C98 2.5(13) . . . . ?
C96 C97 C98 C93 -1.3(12) . . . . ?
C94 C93 C98 C97 0.1(11) . . . . ?
P6 C93 C98 C97 173.6(6) . . . . ?
C93 P6 C99 C104 -66.0(7) . . . . ?
C105 P6 C99 C104 46.1(7) . . . . ?
Ir2 P6 C99 C104 166.9(6) . . . . ?
C93 P6 C99 C100 113.6(7) . . . . ?
C105 P6 C99 C100 -134.2(6) . . . . ?
Ir2 P6 C99 C100 -13.5(7) . . . . ?
C104 C99 C100 C101 0.6(12) . . . . ?
P6 C99 C100 C101 -179.0(6) . . . . ?
C99 C100 C101 C102 -1.1(13) . . . . ?
C100 C101 C102 C103 2.0(13) . . . . ?
C101 C102 C103 C104 -2.3(14) . . . . ?
C100 C99 C104 C103 -0.9(12) . . . . ?
P6 C99 C104 C103 178.7(7) . . . . ?
C102 C103 C104 C99 1.8(14) . . . . ?
C93 P6 C105 C110 -1.3(8) . . . . ?
C99 P6 C105 C110 -107.2(7) . . . . ?
Ir2 P6 C105 C110 132.9(6) . . . . ?
C93 P6 C105 C106 174.7(6) . . . . ?
C99 P6 C105 C106 68.8(6) . . . . ?
Ir2 P6 C105 C106 -51.1(6) . . . . ?
C110 C105 C106 C107 -0.8(12) . . . . ?
P6 C105 C106 C107 -177.1(7) . . . . ?
C105 C106 C107 C108 -1.1(14) . . . . ?
C106 C107 C108 C109 1.2(15) . . . . ?
C107 C108 C109 C110 0.5(15) . . . . ?
C106 C105 C110 C109 2.6(12) . . . . ?
P6 C105 C110 C109 178.5(7) . . . . ?
C108 C109 C110 C105 -2.5(14) . . . . ?
F7 B2 F5 B2 -123(6) . . . 3_666 ?
F6 B2 F5 B2 103(7) . . . 3_666 ?
F5 B2 F5 B2 -0.001(16) 3_666 . . 3_666 ?
F9 B3 F8 B3 -137(6) . . . 3_667 ?
F10 B3 F8 B3 103(4) . . . 3_667 ?
F8 B3 F8 B3 0.005(17) 3_667 . . 3_667 ?
#===END of 8
data_9
_database_code_depnum_ccdc_archive 'CCDC 870287'
#TrackingRef 'CifData.cif'
# CHEMICAL DATA
_chemical_formula_moiety 'C57 H52 Ir O3 P4 Si, B F4, 2.5(C H2 Cl2)'
_chemical_formula_sum 'C59.50 H57 B Cl5 F4 Ir O3 P4 Si'
_chemical_formula_weight 1428.28
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
# CRYSTAL DATA
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M P21/n
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 14.7796(7)
_cell_length_b 21.9897(8)
_cell_length_c 20.0025(10)
_cell_angle_alpha 90.00
_cell_angle_beta 107.6923(19)
_cell_angle_gamma 90.00
_cell_volume 6193.3(5)
_cell_formula_units_Z 4
_cell_measurement_temperature 200(2)
_cell_measurement_reflns_used 15951
_cell_measurement_theta_min 4.0033
_cell_measurement_theta_max 27.4835
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description Prism
_exptl_crystal_colour Colorless
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.15
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.532
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2860
_exptl_absorpt_coefficient_mu 2.549
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.5151
_exptl_absorpt_correction_T_max 0.7010
_exptl_absorpt_process_details '(Jacobson, 1998)'
_exptl_special_details ?
# EXPERIMENTAL DATA
_diffrn_radiation_wavelength 0.71070
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'Rotating Anode'
_diffrn_radiation_monochromator 'Graphite Monochromator'
_diffrn_radiation_detector CCD
_diffrn_measurement_method '\w or \f'
_diffrn_measurement_device 'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature 200(2)
_diffrn_reflns_number 46950
_diffrn_reflns_av_R_equivalents 0.0304
_diffrn_reflns_av_sigmaI/netI 0.0299
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_k_max 28
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min 4.00
_diffrn_reflns_theta_max 27.48
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measurement_details
;
scan:
Number of images: 600
Slice: -80.0000 - 100.0000
Image width: 0.3000
Exp time: 5.0000
Rotation axis: Phi
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 55.2617
2theta: 24.7923
scan:
Number of images: 200
Slice: -15.0000 - 45.0000
Image width: 0.3000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 0.0000
XTD: 55.2617
2theta: 24.7923
scan:
Number of images: 200
Slice: -15.0000 - 45.0000
Image width: 0.3000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 90.0000
XTD: 55.2617
2theta: 24.7923
scan:
Number of images: 200
Slice: -15.0000 - 45.0000
Image width: 0.3000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 180.0000
XTD: 55.2617
2theta: 24.7923
scan:
Number of images: 200
Slice: -15.0000 - 45.0000
Image width: 0.3000
Exp time: 5.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 270.0000
XTD: 55.2617
2theta: 24.7923
;
# REFINEMENT DATA
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total 13873
_reflns_number_gt 12771
_reflns_threshold_expression >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+15.1861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_number_reflns 13873
_refine_ls_number_parameters 736
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0492
_refine_ls_R_factor_gt 0.0430
_refine_ls_wR_factor_ref 0.0973
_refine_ls_wR_factor_gt 0.0947
_refine_ls_goodness_of_fit_ref 1.128
_refine_ls_restrained_S_all 1.128
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 2.406
_refine_diff_density_min -0.914
_refine_diff_density_rms 0.100
_computing_data_collection 'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement CrystalClear
_computing_data_reduction ?
_computing_structure_solution 'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material SHELXL97
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.154775(9) 0.217862(6) 0.691210(7) 0.02008(5) Uani 1 1 d . . .
H1IR H 0.212(3) 0.258(2) 0.750(2) 0.024 Uiso 1 1 d . . .
P1 P 0.04323(7) 0.29231(5) 0.63985(5) 0.0273(2) Uani 1 1 d . . .
O1 O 0.0824(2) 0.33675(14) 0.59267(16) 0.0361(7) Uani 1 1 d . . .
C1 C 0.0408(5) 0.3925(3) 0.5586(4) 0.0698(19) Uani 1 1 d . . .
H1 H -0.0137 0.4036 0.5742 0.105 Uiso 1 1 calc R . .
H1A H 0.0198 0.3866 0.5076 0.105 Uiso 1 1 calc R . .
H1B H 0.0882 0.4251 0.5708 0.105 Uiso 1 1 calc R . .
O2 O -0.0532(2) 0.26403(14) 0.59176(16) 0.0352(7) Uani 1 1 d . . .
C2 C -0.1364(4) 0.2985(3) 0.5552(4) 0.072(2) Uani 1 1 d . . .
H2 H -0.1354 0.3377 0.5787 0.108 Uiso 1 1 calc R . .
H2A H -0.1935 0.2759 0.5554 0.108 Uiso 1 1 calc R . .
H2B H -0.1370 0.3054 0.5067 0.108 Uiso 1 1 calc R . .
O3 O -0.0008(2) 0.33600(14) 0.68584(16) 0.0371(7) Uani 1 1 d . . .
C3 C 0.0528(4) 0.3809(2) 0.7337(3) 0.0483(12) Uani 1 1 d . . .
H3 H 0.0997 0.3607 0.7728 0.072 Uiso 1 1 calc R . .
H3A H 0.0098 0.4052 0.7518 0.072 Uiso 1 1 calc R . .
H3B H 0.0855 0.4075 0.7092 0.072 Uiso 1 1 calc R . .
Si1 Si 0.26847(7) 0.14207(5) 0.74033(5) 0.0211(2) Uani 1 1 d . . .
P2 P 0.27883(7) 0.25418(5) 0.65178(5) 0.0247(2) Uani 1 1 d . . .
C4 C 0.3895(3) 0.17353(18) 0.75063(19) 0.0246(7) Uani 1 1 d . . .
C5 C 0.4758(3) 0.14882(19) 0.7917(2) 0.0291(8) Uani 1 1 d . . .
H5 H 0.4753 0.1147 0.8207 0.035 Uiso 1 1 calc R . .
C6 C 0.5618(3) 0.1731(2) 0.7909(2) 0.0364(10) Uani 1 1 d . . .
H6 H 0.6197 0.1553 0.8186 0.044 Uiso 1 1 calc R . .
C7 C 0.5633(3) 0.2233(2) 0.7496(3) 0.0392(10) Uani 1 1 d . . .
H7 H 0.6223 0.2406 0.7498 0.047 Uiso 1 1 calc R . .
C8 C 0.4790(3) 0.2484(2) 0.7077(2) 0.0356(9) Uani 1 1 d . . .
H8 H 0.4803 0.2824 0.6787 0.043 Uiso 1 1 calc R . .
C9 C 0.3922(3) 0.22375(18) 0.70835(19) 0.0246(8) Uani 1 1 d . . .
C10 C 0.3024(3) 0.33615(19) 0.6598(2) 0.0313(9) Uani 1 1 d . . .
C11 C 0.2774(3) 0.37016(19) 0.7095(2) 0.0325(9) Uani 1 1 d . . .
H11 H 0.2431 0.3512 0.7371 0.039 Uiso 1 1 calc R . .
C12 C 0.3011(3) 0.4313(2) 0.7204(3) 0.0430(11) Uani 1 1 d . . .
H12 H 0.2825 0.4539 0.7545 0.052 Uiso 1 1 calc R . .
C13 C 0.3518(4) 0.4592(2) 0.6813(3) 0.0489(13) Uani 1 1 d . . .
H13 H 0.3676 0.5011 0.6881 0.059 Uiso 1 1 calc R . .
C14 C 0.3790(4) 0.4263(3) 0.6330(4) 0.0606(15) Uani 1 1 d . . .
H14 H 0.4147 0.4453 0.6065 0.073 Uiso 1 1 calc R . .
C15 C 0.3552(4) 0.3653(2) 0.6221(3) 0.0496(12) Uani 1 1 d . . .
H15 H 0.3751 0.3431 0.5884 0.060 Uiso 1 1 calc R . .
C16 C 0.2844(3) 0.2348(2) 0.5641(2) 0.0382(10) Uani 1 1 d . . .
C17 C 0.3227(3) 0.1788(3) 0.5544(3) 0.0454(12) Uani 1 1 d . . .
H17 H 0.3493 0.1528 0.5934 0.054 Uiso 1 1 calc R . .
C18 C 0.3219(4) 0.1611(4) 0.4875(3) 0.071(2) Uani 1 1 d . . .
H18 H 0.3473 0.1227 0.4809 0.086 Uiso 1 1 calc R . .
C19 C 0.2854(5) 0.1979(5) 0.4316(3) 0.092(3) Uani 1 1 d . . .
H19 H 0.2851 0.1850 0.3862 0.110 Uiso 1 1 calc R . .
C20 C 0.2484(5) 0.2541(5) 0.4401(3) 0.087(3) Uani 1 1 d . . .
H20 H 0.2242 0.2801 0.4008 0.105 Uiso 1 1 calc R . .
C21 C 0.2468(4) 0.2724(3) 0.5062(3) 0.0608(17) Uani 1 1 d . . .
H21 H 0.2200 0.3106 0.5120 0.073 Uiso 1 1 calc R . .
P3 P 0.08839(7) 0.13900(4) 0.60922(5) 0.02230(19) Uani 1 1 d . . .
C22 C 0.2562(3) 0.07884(17) 0.67426(18) 0.0229(7) Uani 1 1 d . . .
C23 C 0.3243(3) 0.03292(19) 0.6809(2) 0.0293(8) Uani 1 1 d . . .
H23 H 0.3755 0.0296 0.7231 0.035 Uiso 1 1 calc R . .
C24 C 0.3177(3) -0.0077(2) 0.6266(2) 0.0371(10) Uani 1 1 d . . .
H24 H 0.3635 -0.0391 0.6321 0.045 Uiso 1 1 calc R . .
C25 C 0.2446(3) -0.0023(2) 0.5644(2) 0.0375(10) Uani 1 1 d . . .
H25 H 0.2415 -0.0294 0.5268 0.045 Uiso 1 1 calc R . .
C26 C 0.1759(3) 0.04211(19) 0.5565(2) 0.0314(9) Uani 1 1 d . . .
H26 H 0.1256 0.0453 0.5138 0.038 Uiso 1 1 calc R . .
C27 C 0.1809(3) 0.08231(17) 0.61164(19) 0.0248(7) Uani 1 1 d . . .
C28 C 0.0309(3) 0.15477(19) 0.51601(19) 0.0276(8) Uani 1 1 d . . .
C29 C 0.0435(3) 0.2110(2) 0.4883(2) 0.0368(10) Uani 1 1 d . . .
H29 H 0.0816 0.2410 0.5179 0.044 Uiso 1 1 calc R . .
C30 C 0.0008(4) 0.2235(3) 0.4177(3) 0.0511(13) Uani 1 1 d . . .
H30 H 0.0101 0.2619 0.3991 0.061 Uiso 1 1 calc R . .
C31 C -0.0552(4) 0.1802(3) 0.3745(2) 0.0483(13) Uani 1 1 d . . .
H31 H -0.0841 0.1888 0.3262 0.058 Uiso 1 1 calc R . .
C32 C -0.0694(3) 0.1249(2) 0.4009(2) 0.0392(10) Uani 1 1 d . . .
H32 H -0.1085 0.0954 0.3709 0.047 Uiso 1 1 calc R . .
C33 C -0.0266(3) 0.1116(2) 0.4717(2) 0.0323(9) Uani 1 1 d . . .
H33 H -0.0367 0.0731 0.4898 0.039 Uiso 1 1 calc R . .
C34 C -0.0034(3) 0.09048(19) 0.62570(18) 0.0265(8) Uani 1 1 d . . .
C35 C 0.0154(3) 0.0313(2) 0.6502(2) 0.0359(9) Uani 1 1 d . . .
H35 H 0.0787 0.0163 0.6634 0.043 Uiso 1 1 calc R . .
C36 C -0.0583(4) -0.0065(2) 0.6555(3) 0.0483(12) Uani 1 1 d . . .
H36 H -0.0451 -0.0471 0.6721 0.058 Uiso 1 1 calc R . .
C37 C -0.1499(4) 0.0151(3) 0.6367(3) 0.0481(12) Uani 1 1 d . . .
H37 H -0.2002 -0.0108 0.6395 0.058 Uiso 1 1 calc R . .
C38 C -0.1687(3) 0.0743(2) 0.6139(2) 0.0396(10) Uani 1 1 d . . .
H38 H -0.2319 0.0893 0.6018 0.048 Uiso 1 1 calc R . .
C39 C -0.0962(3) 0.1121(2) 0.6084(2) 0.0306(8) Uani 1 1 d . . .
H39 H -0.1099 0.1529 0.5928 0.037 Uiso 1 1 calc R . .
P4 P 0.09846(7) 0.19205(4) 0.78447(5) 0.02243(19) Uani 1 1 d . . .
C40 C 0.2538(3) 0.11324(18) 0.82508(18) 0.0247(7) Uani 1 1 d . . .
C41 C 0.3159(3) 0.07312(19) 0.8716(2) 0.0294(8) Uani 1 1 d . . .
H41 H 0.3688 0.0568 0.8600 0.035 Uiso 1 1 calc R . .
C42 C 0.3009(3) 0.0570(2) 0.9343(2) 0.0353(9) Uani 1 1 d . . .
H42 H 0.3431 0.0296 0.9654 0.042 Uiso 1 1 calc R . .
C43 C 0.2238(3) 0.0811(2) 0.9518(2) 0.0356(9) Uani 1 1 d . . .
H43 H 0.2138 0.0702 0.9950 0.043 Uiso 1 1 calc R . .
C44 C 0.1620(3) 0.1207(2) 0.9068(2) 0.0324(9) Uani 1 1 d . . .
H44 H 0.1100 0.1374 0.9192 0.039 Uiso 1 1 calc R . .
C45 C 0.1758(3) 0.13606(18) 0.84280(19) 0.0259(8) Uani 1 1 d . . .
C46 C -0.0229(3) 0.16593(19) 0.7706(2) 0.0278(8) Uani 1 1 d . . .
C47 C -0.0453(3) 0.1102(2) 0.7941(2) 0.0371(10) Uani 1 1 d . . .
H47 H 0.0039 0.0823 0.8156 0.045 Uiso 1 1 calc R . .
C48 C -0.1391(4) 0.0951(3) 0.7862(3) 0.0531(13) Uani 1 1 d . . .
H48 H -0.1538 0.0567 0.8020 0.064 Uiso 1 1 calc R . .
C49 C -0.2109(4) 0.1353(3) 0.7558(3) 0.0529(14) Uani 1 1 d . . .
H49 H -0.2747 0.1253 0.7525 0.064 Uiso 1 1 calc R . .
C50 C -0.1904(3) 0.1900(3) 0.7302(3) 0.0468(12) Uani 1 1 d . . .
H50 H -0.2402 0.2173 0.7078 0.056 Uiso 1 1 calc R . .
C51 C -0.0968(3) 0.2051(2) 0.7370(2) 0.0364(10) Uani 1 1 d . . .
H51 H -0.0830 0.2426 0.7186 0.044 Uiso 1 1 calc R . .
C52 C 0.1087(3) 0.25389(18) 0.8485(2) 0.0283(8) Uani 1 1 d . . .
C53 C 0.1977(3) 0.2793(2) 0.8802(2) 0.0316(9) Uani 1 1 d . . .
H53 H 0.2505 0.2656 0.8666 0.038 Uiso 1 1 calc R . .
C54 C 0.2110(3) 0.3239(2) 0.9309(2) 0.0394(10) Uani 1 1 d . . .
H54 H 0.2726 0.3405 0.9518 0.047 Uiso 1 1 calc R . .
C55 C 0.1357(4) 0.3444(3) 0.9511(3) 0.0522(13) Uani 1 1 d . . .
H55 H 0.1446 0.3752 0.9858 0.063 Uiso 1 1 calc R . .
C56 C 0.0479(4) 0.3200(3) 0.9210(4) 0.0661(18) Uani 1 1 d . . .
H56 H -0.0046 0.3346 0.9345 0.079 Uiso 1 1 calc R . .
C57 C 0.0340(4) 0.2743(3) 0.8710(3) 0.0503(13) Uani 1 1 d . . .
H57 H -0.0273 0.2568 0.8520 0.060 Uiso 1 1 calc R . .
B1 B 0.6226(5) 0.0117(3) 0.8670(3) 0.0520(15) Uani 1 1 d . . .
F1 F 0.5328(4) 0.0086(2) 0.8236(4) 0.150(3) Uani 1 1 d . . .
F2 F 0.6532(3) -0.04481(17) 0.89227(18) 0.0710(10) Uani 1 1 d . . .
F3 F 0.6287(6) 0.0524(3) 0.9157(3) 0.172(3) Uani 1 1 d . . .
F4 F 0.6714(5) 0.0308(3) 0.8245(4) 0.154(3) Uani 1 1 d . . .
C58 C 0.5789(7) 0.0338(5) 0.6569(4) 0.109(3) Uani 1 1 d . . .
H58 H 0.6426 0.0360 0.6919 0.131 Uiso 1 1 calc R . .
H58A H 0.5317 0.0296 0.6827 0.131 Uiso 1 1 calc R . .
Cl1 Cl 0.5736(3) -0.0285(2) 0.6063(3) 0.210(2) Uani 1 1 d . . .
Cl2 Cl 0.55693(17) 0.10182(14) 0.60879(13) 0.1151(8) Uani 1 1 d . . .
C59 C 0.7089(8) 0.3911(5) 0.6807(6) 0.123(4) Uani 1 1 d . . .
Cl3 Cl 0.7985(3) 0.3529(2) 0.7398(2) 0.1352(15) Uani 0.70 1 d P . .
Cl4 Cl 0.6262(3) 0.4143(2) 0.7149(3) 0.1476(17) Uani 0.70 1 d P . .
Cl5 Cl 0.6494(4) 0.3341(3) 0.6133(3) 0.147(2) Uani 0.60 1 d P . .
C60 C 0.376(3) 0.443(3) 0.4550(14) 0.29(3) Uani 0.50 1 d P . .
H60 H 0.3362 0.4474 0.4056 0.349 Uiso 0.50 1 calc PR . .
H60A H 0.3369 0.4497 0.4868 0.349 Uiso 0.50 1 calc PR . .
Cl6 Cl 0.4378(9) 0.3686(6) 0.4711(5) 0.249(5) Uani 0.50 1 d P . .
Cl7 Cl 0.4667(15) 0.4834(6) 0.4736(8) 0.266(10) Uani 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01673(7) 0.02090(8) 0.02300(7) 0.00015(5) 0.00661(5) 0.00168(5)
P1 0.0211(5) 0.0284(5) 0.0317(5) 0.0017(4) 0.0073(4) 0.0048(4)
O1 0.0324(16) 0.0319(16) 0.0430(16) 0.0120(13) 0.0101(13) 0.0046(13)
C1 0.074(4) 0.051(3) 0.092(4) 0.043(3) 0.035(4) 0.029(3)
O2 0.0251(15) 0.0341(16) 0.0417(16) 0.0019(13) 0.0032(12) 0.0048(12)
C2 0.037(3) 0.056(4) 0.094(5) -0.006(3) -0.024(3) 0.017(3)
O3 0.0314(16) 0.0324(16) 0.0464(17) -0.0048(13) 0.0104(13) 0.0070(13)
C3 0.048(3) 0.040(3) 0.055(3) -0.011(2) 0.013(2) 0.004(2)
Si1 0.0172(4) 0.0228(5) 0.0224(4) -0.0008(4) 0.0048(3) 0.0020(4)
P2 0.0204(4) 0.0286(5) 0.0266(4) 0.0013(4) 0.0093(4) 0.0007(4)
C4 0.0225(18) 0.0258(19) 0.0267(17) -0.0050(14) 0.0094(14) 0.0008(14)
C5 0.0197(18) 0.032(2) 0.0340(19) -0.0051(16) 0.0067(15) 0.0029(15)
C6 0.0201(19) 0.046(3) 0.041(2) -0.0071(19) 0.0055(16) 0.0045(17)
C7 0.0173(19) 0.049(3) 0.052(3) -0.007(2) 0.0122(18) -0.0038(18)
C8 0.023(2) 0.041(3) 0.046(2) -0.0005(19) 0.0145(17) -0.0034(18)
C9 0.0181(17) 0.029(2) 0.0269(17) -0.0049(14) 0.0076(14) 0.0006(14)
C10 0.0227(19) 0.032(2) 0.038(2) 0.0071(17) 0.0082(16) 0.0029(16)
C11 0.030(2) 0.028(2) 0.036(2) 0.0069(16) 0.0049(16) -0.0011(17)
C12 0.041(3) 0.030(2) 0.050(3) 0.001(2) 0.002(2) 0.0013(19)
C13 0.041(3) 0.031(2) 0.070(3) 0.011(2) 0.010(2) -0.003(2)
C14 0.058(3) 0.044(3) 0.089(4) 0.021(3) 0.036(3) -0.006(3)
C15 0.052(3) 0.040(3) 0.067(3) 0.010(2) 0.035(3) -0.002(2)
C16 0.024(2) 0.064(3) 0.030(2) -0.001(2) 0.0125(16) -0.003(2)
C17 0.039(3) 0.063(3) 0.040(2) -0.018(2) 0.023(2) -0.008(2)
C18 0.058(4) 0.109(6) 0.056(3) -0.039(4) 0.030(3) -0.011(4)
C19 0.059(4) 0.185(9) 0.033(3) -0.020(4) 0.019(3) 0.003(5)
C20 0.052(4) 0.178(9) 0.031(3) 0.024(4) 0.012(2) 0.020(5)
C21 0.037(3) 0.112(5) 0.035(2) 0.019(3) 0.014(2) 0.011(3)
P3 0.0185(4) 0.0255(5) 0.0215(4) -0.0004(3) 0.0040(3) 0.0020(4)
C22 0.0204(17) 0.0225(18) 0.0243(16) -0.0008(14) 0.0047(13) 0.0000(14)
C23 0.0240(19) 0.031(2) 0.0307(18) -0.0027(16) 0.0055(15) 0.0052(16)
C24 0.034(2) 0.033(2) 0.044(2) -0.0094(18) 0.0097(18) 0.0079(18)
C25 0.041(2) 0.035(2) 0.034(2) -0.0142(18) 0.0070(18) 0.0066(19)
C26 0.029(2) 0.033(2) 0.0287(19) -0.0058(16) 0.0044(16) 0.0028(17)
C27 0.0223(18) 0.0255(19) 0.0265(17) -0.0012(14) 0.0074(14) -0.0014(15)
C28 0.0235(18) 0.035(2) 0.0228(17) 0.0020(15) 0.0053(14) 0.0052(16)
C29 0.036(2) 0.042(3) 0.031(2) 0.0073(18) 0.0090(17) 0.0010(19)
C30 0.052(3) 0.060(3) 0.039(2) 0.020(2) 0.010(2) -0.002(3)
C31 0.044(3) 0.069(4) 0.027(2) 0.010(2) 0.0029(19) 0.003(2)
C32 0.034(2) 0.055(3) 0.0238(19) -0.0043(18) 0.0015(17) 0.005(2)
C33 0.026(2) 0.041(2) 0.0269(18) -0.0030(16) 0.0033(15) 0.0040(17)
C34 0.0247(18) 0.032(2) 0.0222(16) -0.0043(15) 0.0055(14) -0.0018(15)
C35 0.034(2) 0.032(2) 0.045(2) 0.0022(18) 0.0175(19) 0.0022(18)
C36 0.057(3) 0.034(3) 0.063(3) 0.001(2) 0.031(3) -0.007(2)
C37 0.044(3) 0.053(3) 0.054(3) -0.014(2) 0.026(2) -0.019(2)
C38 0.026(2) 0.058(3) 0.035(2) -0.008(2) 0.0098(17) -0.008(2)
C39 0.026(2) 0.037(2) 0.0280(18) -0.0008(16) 0.0075(15) 0.0010(17)
P4 0.0183(4) 0.0246(5) 0.0259(4) -0.0016(4) 0.0090(3) -0.0001(4)
C40 0.0239(18) 0.0264(19) 0.0232(16) -0.0015(14) 0.0065(14) -0.0001(15)
C41 0.0265(19) 0.030(2) 0.0300(18) -0.0015(16) 0.0065(15) 0.0020(16)
C42 0.037(2) 0.037(2) 0.0274(19) 0.0059(17) 0.0029(17) -0.0025(18)
C43 0.044(2) 0.037(2) 0.0258(18) 0.0008(17) 0.0113(17) -0.0054(19)
C44 0.034(2) 0.037(2) 0.0281(18) -0.0024(17) 0.0130(16) 0.0003(18)
C45 0.0266(19) 0.0252(19) 0.0241(17) -0.0022(14) 0.0049(14) -0.0010(15)
C46 0.0225(18) 0.035(2) 0.0287(18) -0.0067(16) 0.0121(15) -0.0059(16)
C47 0.035(2) 0.039(2) 0.041(2) -0.0032(19) 0.0161(18) -0.0087(19)
C48 0.045(3) 0.053(3) 0.069(3) -0.011(3) 0.028(3) -0.022(3)
C49 0.029(2) 0.074(4) 0.063(3) -0.020(3) 0.024(2) -0.014(2)
C50 0.022(2) 0.069(4) 0.053(3) -0.009(3) 0.0158(19) 0.001(2)
C51 0.023(2) 0.049(3) 0.040(2) -0.0013(19) 0.0126(17) 0.0010(18)
C52 0.028(2) 0.027(2) 0.0321(19) -0.0019(16) 0.0123(15) -0.0006(16)
C53 0.027(2) 0.039(2) 0.0300(19) -0.0048(17) 0.0098(16) -0.0019(17)
C54 0.040(2) 0.044(3) 0.035(2) -0.0107(19) 0.0122(18) -0.012(2)
C55 0.056(3) 0.051(3) 0.055(3) -0.028(2) 0.025(2) -0.010(3)
C56 0.052(3) 0.071(4) 0.089(4) -0.045(4) 0.042(3) -0.010(3)
C57 0.035(3) 0.056(3) 0.067(3) -0.029(3) 0.026(2) -0.008(2)
B1 0.059(4) 0.049(3) 0.045(3) 0.014(3) 0.011(3) 0.006(3)
F1 0.088(3) 0.056(3) 0.238(7) 0.018(3) -0.051(4) 0.009(2)
F2 0.076(2) 0.071(2) 0.066(2) 0.0309(18) 0.0218(18) 0.0278(19)
F3 0.279(9) 0.124(5) 0.079(3) -0.022(3) 0.004(4) 0.085(5)
F4 0.207(7) 0.121(5) 0.181(6) 0.068(4) 0.128(5) 0.011(5)
C58 0.110(7) 0.143(9) 0.081(5) -0.010(5) 0.040(5) -0.050(6)
Cl1 0.123(3) 0.168(3) 0.330(6) -0.138(4) 0.058(3) -0.017(2)
Cl2 0.0890(15) 0.151(2) 0.1009(16) 0.0133(15) 0.0218(12) 0.0318(15)
C59 0.104(7) 0.112(8) 0.167(10) -0.005(7) 0.062(7) 0.013(6)
Cl3 0.112(3) 0.148(4) 0.157(4) 0.053(3) 0.057(3) 0.037(3)
Cl4 0.122(3) 0.160(4) 0.190(4) -0.039(3) 0.090(3) 0.020(3)
Cl5 0.169(5) 0.130(4) 0.177(5) -0.035(4) 0.104(4) -0.044(4)
C60 0.20(3) 0.60(10) 0.083(15) 0.06(3) 0.07(2) 0.24(5)
Cl6 0.280(12) 0.344(14) 0.209(8) 0.060(9) 0.202(9) 0.016(11)
Cl7 0.44(3) 0.182(13) 0.28(2) -0.010(9) 0.27(2) -0.034(13)
# MOLECULAR GEOMETRY
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.3289(10) . ?
Ir1 P4 2.3321(10) . ?
Ir1 P2 2.3453(10) . ?
Ir1 Si1 2.3586(10) . ?
Ir1 P3 2.3837(9) . ?
Ir1 H1IR 1.51(4) . ?
P1 O2 1.585(3) . ?
P1 O1 1.585(3) . ?
P1 O3 1.599(3) . ?
O1 C1 1.447(6) . ?
C1 H1 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
O2 C2 1.440(6) . ?
C2 H2 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
O3 C3 1.435(6) . ?
C3 H3 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
Si1 C4 1.870(4) . ?
Si1 C40 1.883(4) . ?
Si1 C22 1.889(4) . ?
P2 C16 1.830(4) . ?
P2 C10 1.834(4) . ?
P2 C9 1.839(4) . ?
C4 C9 1.399(5) . ?
C4 C5 1.400(5) . ?
C5 C6 1.383(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
C10 C11 1.382(6) . ?
C10 C15 1.395(6) . ?
C11 C12 1.391(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.393(7) . ?
C16 C21 1.394(7) . ?
C17 C18 1.391(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.351(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(9) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
P3 C28 1.832(4) . ?
P3 C34 1.833(4) . ?
P3 C27 1.840(4) . ?
C22 C27 1.402(5) . ?
C22 C23 1.403(5) . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(5) . ?
C26 H26 0.9500 . ?
C28 C29 1.390(6) . ?
C28 C33 1.397(6) . ?
C29 C30 1.388(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.389(6) . ?
C34 C39 1.392(6) . ?
C35 C36 1.401(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
P4 C46 1.823(4) . ?
P4 C45 1.837(4) . ?
P4 C52 1.843(4) . ?
C40 C45 1.397(5) . ?
C40 C41 1.403(5) . ?
C41 C42 1.385(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(6) . ?
C44 H44 0.9500 . ?
C46 C47 1.387(6) . ?
C46 C51 1.392(6) . ?
C47 C48 1.388(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.372(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.388(6) . ?
C52 C53 1.391(6) . ?
C53 C54 1.382(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.371(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.363(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.389(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
B1 F3 1.305(8) . ?
B1 F4 1.339(8) . ?
B1 F1 1.349(8) . ?
B1 F2 1.366(7) . ?
C58 Cl1 1.690(10) . ?
C58 Cl2 1.754(10) . ?
C58 H58 0.9900 . ?
C58 H58A 0.9900 . ?
C59 Cl4 1.653(11) . ?
C59 Cl3 1.705(12) . ?
C59 Cl5 1.854(13) . ?
C60 Cl7 1.56(5) . ?
C60 Cl6 1.85(5) . ?
C60 H60 0.9900 . ?
C60 H60A 0.9900 . ?
Cl7 Cl7 1.41(3) 3_666 ?
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
P1 Ir1 P4 98.46(4) . . ?
P1 Ir1 P2 97.66(4) . . ?
P4 Ir1 P2 149.03(3) . . ?
P1 Ir1 Si1 178.47(4) . . ?
P4 Ir1 Si1 82.94(3) . . ?
P2 Ir1 Si1 81.36(4) . . ?
P1 Ir1 P3 96.88(3) . . ?
P4 Ir1 P3 101.60(3) . . ?
P2 Ir1 P3 102.52(3) . . ?
Si1 Ir1 P3 82.22(3) . . ?
P1 Ir1 H1IR 94.8(16) . . ?
P4 Ir1 H1IR 76.5(16) . . ?
P2 Ir1 H1IR 76.0(16) . . ?
Si1 Ir1 H1IR 86.2(16) . . ?
P3 Ir1 H1IR 168.4(16) . . ?
O2 P1 O1 107.75(17) . . ?
O2 P1 O3 97.86(17) . . ?
O1 P1 O3 104.97(18) . . ?
O2 P1 Ir1 112.18(12) . . ?
O1 P1 Ir1 110.98(12) . . ?
O3 P1 Ir1 121.72(12) . . ?
C1 O1 P1 128.6(3) . . ?
O1 C1 H1 109.5 . . ?
O1 C1 H1A 109.5 . . ?
H1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 O2 P1 125.0(3) . . ?
O2 C2 H2 109.5 . . ?
O2 C2 H2A 109.5 . . ?
H2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 O3 P1 124.0(3) . . ?
O3 C3 H3 109.5 . . ?
O3 C3 H3A 109.5 . . ?
H3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 Si1 C40 113.18(17) . . ?
C4 Si1 C22 103.57(17) . . ?
C40 Si1 C22 111.67(17) . . ?
C4 Si1 Ir1 108.72(13) . . ?
C40 Si1 Ir1 110.50(13) . . ?
C22 Si1 Ir1 108.91(11) . . ?
C16 P2 C10 104.5(2) . . ?
C16 P2 C9 101.92(19) . . ?
C10 P2 C9 100.99(18) . . ?
C16 P2 Ir1 120.68(15) . . ?
C10 P2 Ir1 116.91(14) . . ?
C9 P2 Ir1 109.18(13) . . ?
C9 C4 C5 118.2(4) . . ?
C9 C4 Si1 115.3(3) . . ?
C5 C4 Si1 126.3(3) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.3(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C4 120.5(4) . . ?
C8 C9 P2 121.4(3) . . ?
C4 C9 P2 118.1(3) . . ?
C11 C10 C15 117.1(4) . . ?
C11 C10 P2 120.6(3) . . ?
C15 C10 P2 121.9(4) . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 121.1(5) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C17 C16 C21 119.0(5) . . ?
C17 C16 P2 118.6(4) . . ?
C21 C16 P2 122.3(4) . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 120.1(7) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C28 P3 C34 98.84(18) . . ?
C28 P3 C27 105.43(17) . . ?
C34 P3 C27 100.70(18) . . ?
C28 P3 Ir1 121.95(14) . . ?
C34 P3 Ir1 118.17(12) . . ?
C27 P3 Ir1 109.12(12) . . ?
C27 C22 C23 118.4(3) . . ?
C27 C22 Si1 117.8(3) . . ?
C23 C22 Si1 123.4(3) . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.7(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C22 120.5(4) . . ?
C26 C27 P3 123.2(3) . . ?
C22 C27 P3 116.2(3) . . ?
C29 C28 C33 118.7(4) . . ?
C29 C28 P3 119.8(3) . . ?
C33 C28 P3 121.5(3) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
C35 C34 C39 119.0(4) . . ?
C35 C34 P3 121.9(3) . . ?
C39 C34 P3 118.9(3) . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 119.9(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C34 120.1(4) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C46 P4 C45 106.23(19) . . ?
C46 P4 C52 101.99(18) . . ?
C45 P4 C52 98.57(17) . . ?
C46 P4 Ir1 121.92(13) . . ?
C45 P4 Ir1 111.50(13) . . ?
C52 P4 Ir1 113.76(14) . . ?
C45 C40 C41 118.8(4) . . ?
C45 C40 Si1 115.9(3) . . ?
C41 C40 Si1 125.3(3) . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.9(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 120.5(4) . . ?
C40 C45 P4 118.8(3) . . ?
C44 C45 P4 120.5(3) . . ?
C47 C46 C51 118.5(4) . . ?
C47 C46 P4 123.5(3) . . ?
C51 C46 P4 118.0(3) . . ?
C46 C47 C48 120.4(5) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 120.5(5) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 119.9(5) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 119.8(5) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C50 C51 C46 120.8(5) . . ?
C50 C51 H51 119.6 . . ?
C46 C51 H51 119.6 . . ?
C57 C52 C53 117.3(4) . . ?
C57 C52 P4 123.9(3) . . ?
C53 C52 P4 118.6(3) . . ?
C54 C53 C52 121.5(4) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C55 C54 C53 120.1(4) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 121.0(5) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C52 C57 C56 120.6(5) . . ?
C52 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
F3 B1 F4 109.4(7) . . ?
F3 B1 F1 110.3(7) . . ?
F4 B1 F1 102.8(6) . . ?
F3 B1 F2 114.1(5) . . ?
F4 B1 F2 109.8(6) . . ?
F1 B1 F2 110.0(6) . . ?
Cl1 C58 Cl2 113.3(5) . . ?
Cl1 C58 H58 108.9 . . ?
Cl2 C58 H58 108.9 . . ?
Cl1 C58 H58A 108.9 . . ?
Cl2 C58 H58A 108.9 . . ?
H58 C58 H58A 107.7 . . ?
Cl4 C59 Cl3 112.4(7) . . ?
Cl4 C59 Cl5 105.2(6) . . ?
Cl3 C59 Cl5 105.6(6) . . ?
Cl7 C60 Cl6 96.9(16) . . ?
Cl7 C60 H60 112.4 . . ?
Cl6 C60 H60 112.4 . . ?
Cl7 C60 H60A 112.4 . . ?
Cl6 C60 H60A 112.4 . . ?
H60 C60 H60A 109.9 . . ?
Cl7 Cl7 C60 146.1(19) 3_666 . ?
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
P4 Ir1 P1 O2 -81.24(14) . . . . ?
P2 Ir1 P1 O2 125.30(14) . . . . ?
Si1 Ir1 P1 O2 75.4(14) . . . . ?
P3 Ir1 P1 O2 21.63(14) . . . . ?
P4 Ir1 P1 O1 158.17(13) . . . . ?
P2 Ir1 P1 O1 4.71(14) . . . . ?
Si1 Ir1 P1 O1 -45.2(14) . . . . ?
P3 Ir1 P1 O1 -98.97(13) . . . . ?
P4 Ir1 P1 O3 33.95(15) . . . . ?
P2 Ir1 P1 O3 -119.51(15) . . . . ?
Si1 Ir1 P1 O3 -169.4(13) . . . . ?
P3 Ir1 P1 O3 136.82(15) . . . . ?
O2 P1 O1 C1 64.7(5) . . . . ?
O3 P1 O1 C1 -38.9(5) . . . . ?
Ir1 P1 O1 C1 -172.1(5) . . . . ?
O1 P1 O2 C2 -59.9(5) . . . . ?
O3 P1 O2 C2 48.6(5) . . . . ?
Ir1 P1 O2 C2 177.6(5) . . . . ?
O2 P1 O3 C3 -171.0(4) . . . . ?
O1 P1 O3 C3 -60.1(4) . . . . ?
Ir1 P1 O3 C3 66.8(4) . . . . ?
P1 Ir1 Si1 C4 73.4(14) . . . . ?
P4 Ir1 Si1 C4 -129.93(13) . . . . ?
P2 Ir1 Si1 C4 23.28(12) . . . . ?
P3 Ir1 Si1 C4 127.28(13) . . . . ?
P1 Ir1 Si1 C40 -161.9(13) . . . . ?
P4 Ir1 Si1 C40 -5.15(13) . . . . ?
P2 Ir1 Si1 C40 148.06(13) . . . . ?
P3 Ir1 Si1 C40 -107.94(13) . . . . ?
P1 Ir1 Si1 C22 -38.9(14) . . . . ?
P4 Ir1 Si1 C22 117.86(13) . . . . ?
P2 Ir1 Si1 C22 -88.93(13) . . . . ?
P3 Ir1 Si1 C22 15.07(13) . . . . ?
P1 Ir1 P2 C16 -83.6(2) . . . . ?
P4 Ir1 P2 C16 155.56(19) . . . . ?
Si1 Ir1 P2 C16 95.2(2) . . . . ?
P3 Ir1 P2 C16 15.2(2) . . . . ?
P1 Ir1 P2 C10 45.20(15) . . . . ?
P4 Ir1 P2 C10 -75.62(16) . . . . ?
Si1 Ir1 P2 C10 -135.98(15) . . . . ?
P3 Ir1 P2 C10 144.03(14) . . . . ?
P1 Ir1 P2 C9 158.96(13) . . . . ?
P4 Ir1 P2 C9 38.14(15) . . . . ?
Si1 Ir1 P2 C9 -22.22(13) . . . . ?
P3 Ir1 P2 C9 -102.21(13) . . . . ?
C40 Si1 C4 C9 -144.2(3) . . . . ?
C22 Si1 C4 C9 94.7(3) . . . . ?
Ir1 Si1 C4 C9 -21.0(3) . . . . ?
C40 Si1 C4 C5 41.2(4) . . . . ?
C22 Si1 C4 C5 -79.9(4) . . . . ?
Ir1 Si1 C4 C5 164.4(3) . . . . ?
C9 C4 C5 C6 0.0(6) . . . . ?
Si1 C4 C5 C6 174.5(3) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C5 C6 C7 C8 -1.5(7) . . . . ?
C6 C7 C8 C9 1.2(7) . . . . ?
C7 C8 C9 C4 -0.3(6) . . . . ?
C7 C8 C9 P2 -178.1(3) . . . . ?
C5 C4 C9 C8 -0.3(6) . . . . ?
Si1 C4 C9 C8 -175.4(3) . . . . ?
C5 C4 C9 P2 177.6(3) . . . . ?
Si1 C4 C9 P2 2.5(4) . . . . ?
C16 P2 C9 C8 66.4(4) . . . . ?
C10 P2 C9 C8 -41.1(4) . . . . ?
Ir1 P2 C9 C8 -164.9(3) . . . . ?
C16 P2 C9 C4 -111.5(3) . . . . ?
C10 P2 C9 C4 141.0(3) . . . . ?
Ir1 P2 C9 C4 17.3(3) . . . . ?
C16 P2 C10 C11 161.1(3) . . . . ?
C9 P2 C10 C11 -93.4(3) . . . . ?
Ir1 P2 C10 C11 24.9(4) . . . . ?
C16 P2 C10 C15 -26.3(4) . . . . ?
C9 P2 C10 C15 79.2(4) . . . . ?
Ir1 P2 C10 C15 -162.5(3) . . . . ?
C15 C10 C11 C12 1.9(6) . . . . ?
P2 C10 C11 C12 174.9(3) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C12 C13 C14 C15 0.9(9) . . . . ?
C13 C14 C15 C10 0.4(9) . . . . ?
C11 C10 C15 C14 -1.8(7) . . . . ?
P2 C10 C15 C14 -174.6(4) . . . . ?
C10 P2 C16 C17 143.9(4) . . . . ?
C9 P2 C16 C17 39.1(4) . . . . ?
Ir1 P2 C16 C17 -82.0(4) . . . . ?
C10 P2 C16 C21 -39.9(5) . . . . ?
C9 P2 C16 C21 -144.7(4) . . . . ?
Ir1 P2 C16 C21 94.2(4) . . . . ?
C21 C16 C17 C18 -0.8(8) . . . . ?
P2 C16 C17 C18 175.6(4) . . . . ?
C16 C17 C18 C19 0.8(9) . . . . ?
C17 C18 C19 C20 0.3(11) . . . . ?
C18 C19 C20 C21 -1.5(12) . . . . ?
C19 C20 C21 C16 1.5(11) . . . . ?
C17 C16 C21 C20 -0.4(8) . . . . ?
P2 C16 C21 C20 -176.6(5) . . . . ?
P1 Ir1 P3 C28 34.71(16) . . . . ?
P4 Ir1 P3 C28 134.84(15) . . . . ?
P2 Ir1 P3 C28 -64.74(16) . . . . ?
Si1 Ir1 P3 C28 -144.05(16) . . . . ?
P1 Ir1 P3 C34 -87.93(15) . . . . ?
P4 Ir1 P3 C34 12.20(15) . . . . ?
P2 Ir1 P3 C34 172.61(15) . . . . ?
Si1 Ir1 P3 C34 93.31(15) . . . . ?
P1 Ir1 P3 C27 157.94(13) . . . . ?
P4 Ir1 P3 C27 -101.92(13) . . . . ?
P2 Ir1 P3 C27 58.49(13) . . . . ?
Si1 Ir1 P3 C27 -20.81(13) . . . . ?
C4 Si1 C22 C27 -120.9(3) . . . . ?
C40 Si1 C22 C27 117.0(3) . . . . ?
Ir1 Si1 C22 C27 -5.4(3) . . . . ?
C4 Si1 C22 C23 51.3(4) . . . . ?
C40 Si1 C22 C23 -70.8(4) . . . . ?
Ir1 Si1 C22 C23 166.8(3) . . . . ?
C27 C22 C23 C24 0.6(6) . . . . ?
Si1 C22 C23 C24 -171.6(3) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C23 C24 C25 C26 -2.0(7) . . . . ?
C24 C25 C26 C27 0.5(7) . . . . ?
C25 C26 C27 C22 1.5(6) . . . . ?
C25 C26 C27 P3 -175.0(4) . . . . ?
C23 C22 C27 C26 -2.1(6) . . . . ?
Si1 C22 C27 C26 170.5(3) . . . . ?
C23 C22 C27 P3 174.7(3) . . . . ?
Si1 C22 C27 P3 -12.7(4) . . . . ?
C28 P3 C27 C26 -25.9(4) . . . . ?
C34 P3 C27 C26 76.5(4) . . . . ?
Ir1 P3 C27 C26 -158.5(3) . . . . ?
C28 P3 C27 C22 157.4(3) . . . . ?
C34 P3 C27 C22 -100.2(3) . . . . ?
Ir1 P3 C27 C22 24.9(3) . . . . ?
C34 P3 C28 C29 145.8(4) . . . . ?
C27 P3 C28 C29 -110.5(4) . . . . ?
Ir1 P3 C28 C29 14.5(4) . . . . ?
C34 P3 C28 C33 -33.5(4) . . . . ?
C27 P3 C28 C33 70.2(4) . . . . ?
Ir1 P3 C28 C33 -164.8(3) . . . . ?
C33 C28 C29 C30 -1.0(7) . . . . ?
P3 C28 C29 C30 179.7(4) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C29 C30 C31 C32 0.3(9) . . . . ?
C30 C31 C32 C33 -0.5(8) . . . . ?
C31 C32 C33 C28 0.0(7) . . . . ?
C29 C28 C33 C32 0.8(6) . . . . ?
P3 C28 C33 C32 -179.9(3) . . . . ?
C28 P3 C34 C35 121.3(3) . . . . ?
C27 P3 C34 C35 13.7(4) . . . . ?
Ir1 P3 C34 C35 -105.0(3) . . . . ?
C28 P3 C34 C39 -53.9(3) . . . . ?
C27 P3 C34 C39 -161.6(3) . . . . ?
Ir1 P3 C34 C39 79.7(3) . . . . ?
C39 C34 C35 C36 1.7(6) . . . . ?
P3 C34 C35 C36 -173.6(4) . . . . ?
C34 C35 C36 C37 -0.3(7) . . . . ?
C35 C36 C37 C38 -1.2(8) . . . . ?
C36 C37 C38 C39 1.2(7) . . . . ?
C37 C38 C39 C34 0.3(6) . . . . ?
C35 C34 C39 C38 -1.7(6) . . . . ?
P3 C34 C39 C38 173.7(3) . . . . ?
P1 Ir1 P4 C46 57.15(17) . . . . ?
P2 Ir1 P4 C46 177.78(16) . . . . ?
Si1 Ir1 P4 C46 -122.24(17) . . . . ?
P3 Ir1 P4 C46 -41.71(17) . . . . ?
P1 Ir1 P4 C45 -176.02(13) . . . . ?
P2 Ir1 P4 C45 -55.40(15) . . . . ?
Si1 Ir1 P4 C45 4.59(13) . . . . ?
P3 Ir1 P4 C45 85.11(13) . . . . ?
P1 Ir1 P4 C52 -65.63(14) . . . . ?
P2 Ir1 P4 C52 54.99(16) . . . . ?
Si1 Ir1 P4 C52 114.98(14) . . . . ?
P3 Ir1 P4 C52 -164.50(14) . . . . ?
C4 Si1 C40 C45 127.4(3) . . . . ?
C22 Si1 C40 C45 -116.2(3) . . . . ?
Ir1 Si1 C40 C45 5.2(3) . . . . ?
C4 Si1 C40 C41 -50.3(4) . . . . ?
C22 Si1 C40 C41 66.1(4) . . . . ?
Ir1 Si1 C40 C41 -172.5(3) . . . . ?
C45 C40 C41 C42 -0.8(6) . . . . ?
Si1 C40 C41 C42 176.9(3) . . . . ?
C40 C41 C42 C43 -0.4(6) . . . . ?
C41 C42 C43 C44 0.4(7) . . . . ?
C42 C43 C44 C45 0.9(6) . . . . ?
C41 C40 C45 C44 2.0(6) . . . . ?
Si1 C40 C45 C44 -175.8(3) . . . . ?
C41 C40 C45 P4 176.4(3) . . . . ?
Si1 C40 C45 P4 -1.4(4) . . . . ?
C43 C44 C45 C40 -2.1(6) . . . . ?
C43 C44 C45 P4 -176.4(3) . . . . ?
C46 P4 C45 C40 131.9(3) . . . . ?
C52 P4 C45 C40 -122.8(3) . . . . ?
Ir1 P4 C45 C40 -3.0(3) . . . . ?
C46 P4 C45 C44 -53.7(4) . . . . ?
C52 P4 C45 C44 51.6(4) . . . . ?
Ir1 P4 C45 C44 171.4(3) . . . . ?
C45 P4 C46 C47 -7.3(4) . . . . ?
C52 P4 C46 C47 -110.0(4) . . . . ?
Ir1 P4 C46 C47 121.9(3) . . . . ?
C45 P4 C46 C51 170.1(3) . . . . ?
C52 P4 C46 C51 67.4(4) . . . . ?
Ir1 P4 C46 C51 -60.7(4) . . . . ?
C51 C46 C47 C48 -2.2(6) . . . . ?
P4 C46 C47 C48 175.2(4) . . . . ?
C46 C47 C48 C49 -0.6(8) . . . . ?
C47 C48 C49 C50 2.7(8) . . . . ?
C48 C49 C50 C51 -1.9(8) . . . . ?
C49 C50 C51 C46 -1.0(7) . . . . ?
C47 C46 C51 C50 3.0(6) . . . . ?
P4 C46 C51 C50 -174.5(4) . . . . ?
C46 P4 C52 C57 -5.1(5) . . . . ?
C45 P4 C52 C57 -113.8(4) . . . . ?
Ir1 P4 C52 C57 128.1(4) . . . . ?
C46 P4 C52 C53 170.4(3) . . . . ?
C45 P4 C52 C53 61.7(4) . . . . ?
Ir1 P4 C52 C53 -56.4(4) . . . . ?
C57 C52 C53 C54 -1.3(7) . . . . ?
P4 C52 C53 C54 -177.1(3) . . . . ?
C52 C53 C54 C55 -0.1(7) . . . . ?
C53 C54 C55 C56 0.4(9) . . . . ?
C54 C55 C56 C57 0.9(10) . . . . ?
C53 C52 C57 C56 2.6(8) . . . . ?
P4 C52 C57 C56 178.2(5) . . . . ?
C55 C56 C57 C52 -2.5(11) . . . . ?
Cl6 C60 Cl7 Cl7 -93(5) . . . 3_666 ?
#===END of 9