#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:55:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178673 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/84/4078459.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4078459
loop_
_publ_author_name
'Kameo, Hajime'
'Hashimoto, Yasuhiro'
'Nakazawa, Hiroshi'
_publ_section_title
;
 Synthesis of Iridaboratranes Bearing Phosphine-Tethered Borane:
 Reversible CO/PR3(R = Me, OMe, OEt) Substitution Reactions Induced by a
 σ-Electron-Acceptor Borane Ligand
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4251
_journal_paper_doi               10.1021/om300216g
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C55 H43 B Ir O P3, C4 H8 O, 0.5(C12 H24 O6)'
_chemical_formula_sum            'C65 H63 B Ir O5 P3'
_chemical_formula_weight         1220.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 123.705(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.684(3)
_cell_length_b                   21.3585(17)
_cell_length_c                   21.512(2)
_cell_measurement_reflns_used    10634
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      4.0191
_cell_volume                     11346.1(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
scan:
    Number of images: 1800
               Slice: -80.0000 - 100.0000
         Image width: 0.1000
            Exp time: 18.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 55.3295
              2theta: 24.7030
scan:
    Number of images: 600
               Slice: -15.0000 - 45.0000
         Image width: 0.1000
            Exp time: 18.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 0.0000
                 XTD: 55.3295
              2theta: 24.7030
scan:
    Number of images: 600
               Slice: -15.0000 - 45.0000
         Image width: 0.1000
            Exp time: 18.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 90.0000
                 XTD: 55.3295
              2theta: 24.7030
scan:
    Number of images: 600
               Slice: -15.0000 - 45.0000
         Image width: 0.1000
            Exp time: 18.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 180.0000
                 XTD: 55.3295
              2theta: 24.7030
scan:
    Number of images: 600
               Slice: -15.0000 - 45.0000
         Image width: 0.1000
            Exp time: 18.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 270.0000
                 XTD: 55.3295
              2theta: 24.7030

;
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       'ω or φ'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39953
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         4.05
_diffrn_source_current           250.0000
_diffrn_source_power             15.0000
_diffrn_source_voltage           60.0000
_exptl_absorpt_coefficient_mu    2.488
_exptl_absorpt_correction_T_max  0.8651
_exptl_absorpt_correction_T_min  0.8258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4960
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.348
_refine_diff_density_min         -1.943
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         11538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+364.4679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                9141
_reflns_number_total             11538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300216g_si_002.cif
_cod_data_source_block           1-Ir
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        11346(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4078459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.239846(17) 0.01305(2) 0.16444(2) 0.02975(13) Uani 1 1 d . . .
C1 C 0.2890(5) 0.0421(6) 0.1378(5) 0.043(3) Uani 1 1 d . . .
O1 O 0.3182(4) 0.0616(5) 0.1242(6) 0.067(3) Uani 1 1 d . . .
B1 B 0.1800(5) -0.0154(6) 0.1971(6) 0.032(2) Uani 1 1 d . . .
P1 P 0.30368(11) -0.01156(15) 0.28785(13) 0.0327(6) Uani 1 1 d . . .
P2 P 0.21666(11) -0.08896(12) 0.11571(13) 0.0273(5) Uani 1 1 d . . .
P3 P 0.15992(11) 0.06243(13) 0.07452(13) 0.0286(6) Uani 1 1 d . . .
C2 C 0.2130(4) -0.0438(5) 0.2823(5) 0.032(2) Uani 1 1 d . . .
C3 C 0.1852(5) -0.0710(6) 0.3124(6) 0.037(3) Uani 1 1 d . . .
H3A H 0.1469 -0.0751 0.2819 0.044 Uiso 1 1 calc R . .
C4 C 0.2141(6) -0.0919(6) 0.3869(6) 0.048(3) Uani 1 1 d . . .
H4A H 0.1953 -0.1128 0.4050 0.057 Uiso 1 1 calc R . .
C5 C 0.2685(6) -0.0828(6) 0.4338(6) 0.044(3) Uani 1 1 d . . .
H5A H 0.2869 -0.0934 0.4852 0.053 Uiso 1 1 calc R . .
C6 C 0.2969(5) -0.0578(5) 0.4055(6) 0.039(3) Uani 1 1 d . . .
H6A H 0.3350 -0.0522 0.4373 0.047 Uiso 1 1 calc R . .
C7 C 0.2690(4) -0.0410(5) 0.3301(5) 0.033(2) Uani 1 1 d . . .
C8 C 0.3437(5) 0.0544(5) 0.3484(6) 0.039(3) Uani 1 1 d . . .
C9 C 0.3161(6) 0.1083(7) 0.3468(6) 0.056(4) Uani 1 1 d . . .
H9A H 0.2778 0.1106 0.3133 0.067 Uiso 1 1 calc R . .
C10 C 0.3445(8) 0.1589(8) 0.3943(8) 0.072(5) Uani 1 1 d . . .
H10A H 0.3259 0.1958 0.3924 0.087 Uiso 1 1 calc R . .
C11 C 0.4008(8) 0.1543(9) 0.4446(9) 0.080(5) Uani 1 1 d . . .
H11A H 0.4203 0.1882 0.4775 0.095 Uiso 1 1 calc R . .
C12 C 0.4282(8) 0.1018(10) 0.4469(9) 0.083(6) Uani 1 1 d . . .
H12A H 0.4665 0.0997 0.4804 0.100 Uiso 1 1 calc R . .
C13 C 0.4000(6) 0.0515(8) 0.4000(7) 0.061(4) Uani 1 1 d . . .
H13A H 0.4191 0.0146 0.4030 0.073 Uiso 1 1 calc R . .
C14 C 0.3582(5) -0.0668(6) 0.3096(6) 0.046(3) Uani 1 1 d . . .
C15 C 0.3702(5) -0.1188(7) 0.3569(7) 0.055(4) Uani 1 1 d . . .
H15A H 0.3486 -0.1287 0.3755 0.067 Uiso 1 1 calc R . .
C16 C 0.4157(7) -0.1553(8) 0.3754(8) 0.072(5) Uani 1 1 d . . .
H16A H 0.4249 -0.1905 0.4073 0.087 Uiso 1 1 calc R . .
C17 C 0.4470(6) -0.1414(10) 0.3485(9) 0.084(6) Uani 1 1 d . . .
H17A H 0.4784 -0.1657 0.3638 0.100 Uiso 1 1 calc R . .
C18 C 0.4332(6) -0.0919(9) 0.2987(8) 0.075(5) Uani 1 1 d . . .
H18A H 0.4537 -0.0834 0.2779 0.090 Uiso 1 1 calc R . .
C19 C 0.3883(5) -0.0547(8) 0.2801(7) 0.058(4) Uani 1 1 d . . .
H19A H 0.3785 -0.0206 0.2466 0.070 Uiso 1 1 calc R . .
C20 C 0.1369(4) -0.0675(5) 0.1370(5) 0.030(2) Uani 1 1 d . . .
C21 C 0.0866(5) -0.0796(5) 0.1268(6) 0.034(2) Uani 1 1 d . . .
H21A H 0.0771 -0.0575 0.1563 0.041 Uiso 1 1 calc R . .
C22 C 0.0504(5) -0.1228(6) 0.0748(6) 0.040(3) Uani 1 1 d . . .
H22A H 0.0168 -0.1299 0.0696 0.048 Uiso 1 1 calc R . .
C23 C 0.0626(5) -0.1557(6) 0.0302(6) 0.044(3) Uani 1 1 d . . .
H23A H 0.0375 -0.1849 -0.0058 0.053 Uiso 1 1 calc R . .
C24 C 0.1112(5) -0.1456(6) 0.0390(6) 0.041(3) Uani 1 1 d . . .
H24A H 0.1201 -0.1685 0.0094 0.049 Uiso 1 1 calc R . .
C25 C 0.1483(4) -0.1018(5) 0.0912(5) 0.029(2) Uani 1 1 d . . .
C26 C 0.2511(4) -0.1571(5) 0.1774(5) 0.031(2) Uani 1 1 d . . .
C27 C 0.2314(5) -0.1840(6) 0.2152(6) 0.043(3) Uani 1 1 d . . .
H27A H 0.2009 -0.1664 0.2124 0.052 Uiso 1 1 calc R . .
C28 C 0.2565(6) -0.2377(6) 0.2582(7) 0.052(3) Uani 1 1 d . . .
H28A H 0.2425 -0.2564 0.2843 0.062 Uiso 1 1 calc R . .
C29 C 0.3002(5) -0.2637(6) 0.2635(7) 0.048(3) Uani 1 1 d . . .
H29A H 0.3161 -0.3008 0.2918 0.057 Uiso 1 1 calc R . .
C30 C 0.3213(5) -0.2351(6) 0.2267(6) 0.039(3) Uani 1 1 d . . .
H30A H 0.3526 -0.2520 0.2312 0.047 Uiso 1 1 calc R . .
C31 C 0.2970(5) -0.1823(6) 0.1839(5) 0.037(3) Uani 1 1 d . . .
H31A H 0.3114 -0.1631 0.1587 0.044 Uiso 1 1 calc R . .
C32 C 0.2192(4) -0.1108(5) 0.0354(5) 0.030(2) Uani 1 1 d . . .
C33 C 0.2080(5) -0.1716(5) 0.0064(6) 0.034(2) Uani 1 1 d . . .
H33A H 0.1987 -0.2031 0.0286 0.041 Uiso 1 1 calc R . .
C34 C 0.2102(5) -0.1864(5) -0.0545(5) 0.040(3) Uani 1 1 d . . .
H34A H 0.2036 -0.2283 -0.0725 0.049 Uiso 1 1 calc R . .
C35 C 0.2218(5) -0.1419(6) -0.0893(5) 0.040(3) Uani 1 1 d . . .
H35A H 0.2217 -0.1522 -0.1323 0.048 Uiso 1 1 calc R . .
C36 C 0.2336(5) -0.0819(6) -0.0613(6) 0.045(3) Uani 1 1 d . . .
H36A H 0.2424 -0.0509 -0.0846 0.054 Uiso 1 1 calc R . .
C37 C 0.2329(5) -0.0662(6) 0.0013(6) 0.041(3) Uani 1 1 d . . .
H37A H 0.2417 -0.0248 0.0206 0.049 Uiso 1 1 calc R . .
C38 C 0.1457(4) 0.0471(5) 0.1873(5) 0.028(2) Uani 1 1 d . . .
C39 C 0.1299(4) 0.0665(5) 0.2359(5) 0.030(2) Uani 1 1 d . . .
H39A H 0.1421 0.0440 0.2807 0.036 Uiso 1 1 calc R . .
C40 C 0.0966(5) 0.1182(6) 0.2176(6) 0.038(3) Uani 1 1 d . . .
H40A H 0.0859 0.1305 0.2500 0.045 Uiso 1 1 calc R . .
C41 C 0.0788(4) 0.1523(6) 0.1533(6) 0.040(3) Uani 1 1 d . . .
H41A H 0.0562 0.1878 0.1423 0.048 Uiso 1 1 calc R . .
C42 C 0.0935(4) 0.1353(5) 0.1048(6) 0.035(2) Uani 1 1 d . . .
H42A H 0.0804 0.1577 0.0597 0.042 Uiso 1 1 calc R . .
C43 C 0.1283(4) 0.0841(5) 0.1245(5) 0.031(2) Uani 1 1 d . . .
C44 C 0.1072(4) 0.0237(5) -0.0116(5) 0.029(2) Uani 1 1 d . . .
C45 C 0.0580(4) 0.0062(5) -0.0238(5) 0.034(2) Uani 1 1 d . . .
H45A H 0.0502 0.0156 0.0124 0.041 Uiso 1 1 calc R . .
C46 C 0.0200(5) -0.0252(5) -0.0892(6) 0.039(3) Uani 1 1 d . . .
H46A H -0.0140 -0.0366 -0.0979 0.047 Uiso 1 1 calc R . .
C47 C 0.0318(6) -0.0398(6) -0.1412(6) 0.047(3) Uani 1 1 d . . .
H47A H 0.0065 -0.0626 -0.1849 0.056 Uiso 1 1 calc R . .
C48 C 0.0801(5) -0.0213(6) -0.1298(6) 0.048(3) Uani 1 1 d . . .
H48A H 0.0875 -0.0302 -0.1666 0.058 Uiso 1 1 calc R . .
C49 C 0.1183(4) 0.0103(6) -0.0653(5) 0.037(2) Uani 1 1 d . . .
H49A H 0.1518 0.0227 -0.0576 0.044 Uiso 1 1 calc R . .
C50 C 0.1657(5) 0.1372(5) 0.0376(6) 0.039(3) Uani 1 1 d . . .
C51 C 0.1213(6) 0.1621(6) -0.0289(7) 0.057(4) Uani 1 1 d . . .
H51A H 0.0886 0.1391 -0.0572 0.068 Uiso 1 1 calc R . .
C52 C 0.1257(8) 0.2203(8) -0.0530(9) 0.076(5) Uani 1 1 d . . .
H52A H 0.0953 0.2371 -0.0976 0.091 Uiso 1 1 calc R . .
C53 C 0.1717(9) 0.2539(8) -0.0151(10) 0.088(6) Uani 1 1 d . . .
H53A H 0.1737 0.2937 -0.0331 0.106 Uiso 1 1 calc R . .
C54 C 0.2160(7) 0.2299(8) 0.0502(9) 0.071(5) Uani 1 1 d . . .
H54A H 0.2490 0.2529 0.0768 0.085 Uiso 1 1 calc R . .
C55 C 0.2122(6) 0.1726(6) 0.0768(7) 0.052(3) Uani 1 1 d . . .
H55A H 0.2422 0.1573 0.1228 0.062 Uiso 1 1 calc R . .
O2 O 0.1303(16) 0.7017(19) 0.2635(19) 0.272(15) Uiso 1 1 d . . .
C56 C 0.088(4) 0.664(4) 0.263(4) 0.33(3) Uiso 1 1 d . . .
C57 C 0.041(3) 0.698(4) 0.208(4) 0.32(3) Uiso 1 1 d . . .
C58 C 0.063(3) 0.735(3) 0.173(4) 0.30(3) Uiso 1 1 d . . .
C59 C 0.095(3) 0.775(3) 0.246(4) 0.30(3) Uiso 1 1 d . . .
C60 C 0.0000 0.773(2) 0.7500 0.170(18) Uiso 0.50 2 d SP . 1
C61 C 0.037(2) 0.777(3) 0.821(3) 0.34(3) Uiso 0.50 1 d P A 1
O3 O 0.0621(8) 0.7354(10) 0.8739(11) 0.112(6) Uiso 0.50 1 d P A 1
C62 C 0.0979(11) 0.6971(14) 0.8684(14) 0.125(8) Uiso 0.50 1 d P A 1
C63 C 0.0826(11) 0.6373(15) 0.8836(14) 0.159(9) Uiso 0.50 1 d P A 1
O4 O 0.0990(14) 0.5914(19) 0.9013(17) 0.195(12) Uiso 0.50 1 d P A 1
C64 C 0.0939(10) 0.5276(12) 0.9115(13) 0.108(7) Uiso 0.50 1 d P A 1
C65 C 0.0569(10) 0.5100(13) 0.8227(13) 0.144(8) Uiso 0.50 1 d P A 1
O5 O 0.0342(12) 0.4639(15) 0.8115(14) 0.162(9) Uiso 0.50 1 d P . 1
C66 C 0.0129(19) 0.437(2) 0.728(2) 0.098(12) Uiso 0.25 1 d P . 1
C67 C 0.0000 0.773(2) 0.7500 0.170(18) Uiso 0.50 2 d SP . 2
O6 O 0.037(2) 0.777(3) 0.821(3) 0.34(3) Uiso 0.50 1 d P B 2
C68 C 0.0621(8) 0.7354(10) 0.8739(11) 0.112(6) Uiso 0.50 1 d P B 2
C69 C 0.0979(11) 0.6971(14) 0.8684(14) 0.125(8) Uiso 0.50 1 d P B 2
O7 O 0.0826(11) 0.6373(15) 0.8836(14) 0.159(9) Uiso 0.50 1 d P B 2
C70 C 0.0990(14) 0.5914(19) 0.9013(17) 0.195(12) Uiso 0.50 1 d P B 2
C71 C 0.0939(10) 0.5276(12) 0.9115(13) 0.108(7) Uiso 0.50 1 d P B 2
O8 O 0.0569(10) 0.5100(13) 0.8227(13) 0.144(8) Uiso 0.50 1 d P B 2
C72 C 0.0342(12) 0.4639(15) 0.8115(14) 0.162(9) Uiso 0.50 1 d P . 2
C73 C 0.0129(19) 0.437(2) 0.728(2) 0.098(12) Uiso 0.25 1 d P . 2
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'
Ir Ir -1.4442 7.9887 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Ir1 P1 98.1(3) . .
C1 Ir1 P3 101.3(4) . .
P1 Ir1 P3 150.29(9) . .
C1 Ir1 B1 176.5(5) . .
P1 Ir1 B1 82.5(3) . .
P3 Ir1 B1 76.8(3) . .
C1 Ir1 P2 104.3(4) . .
P1 Ir1 P2 98.76(10) . .
P3 Ir1 P2 97.97(9) . .
B1 Ir1 P2 79.0(3) . .
O1 C1 Ir1 176.8(11) . .
C38 B1 C2 113.1(8) . .
C38 B1 C20 107.3(8) . .
C2 B1 C20 110.5(9) . .
C38 B1 Ir1 105.9(7) . .
C2 B1 Ir1 110.6(7) . .
C20 B1 Ir1 109.2(7) . .
C7 P1 C8 103.5(5) . .
C7 P1 C14 108.2(6) . .
C8 P1 C14 100.4(6) . .
C7 P1 Ir1 108.8(4) . .
C8 P1 Ir1 115.8(4) . .
C14 P1 Ir1 118.9(3) . .
C25 P2 C32 108.3(5) . .
C25 P2 C26 100.0(5) . .
C32 P2 C26 100.4(5) . .
C25 P2 Ir1 105.9(3) . .
C32 P2 Ir1 120.1(4) . .
C26 P2 Ir1 120.1(3) . .
C44 P3 C50 100.9(5) . .
C44 P3 C43 106.1(5) . .
C50 P3 C43 103.6(5) . .
C44 P3 Ir1 122.9(3) . .
C50 P3 Ir1 117.3(4) . .
C43 P3 Ir1 104.2(3) . .
C7 C2 C3 116.0(9) . .
C7 C2 B1 122.6(9) . .
C3 C2 B1 121.3(9) . .
C4 C3 C2 120.4(11) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C4 C3 121.4(11) . .
C5 C4 H4A 119.3 . .
C3 C4 H4A 119.3 . .
C4 C5 C6 119.3(10) . .
C4 C5 H5A 120.4 . .
C6 C5 H5A 120.4 . .
C5 C6 C7 119.5(11) . .
C5 C6 H6A 120.2 . .
C7 C6 H6A 120.2 . .
C2 C7 C6 122.9(10) . .
C2 C7 P1 115.0(7) . .
C6 C7 P1 122.2(9) . .
C9 C8 C13 118.7(11) . .
C9 C8 P1 118.2(9) . .
C13 C8 P1 122.9(10) . .
C10 C9 C8 120.5(14) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C9 C10 C11 119.1(17) . .
C9 C10 H10A 120.5 . .
C11 C10 H10A 120.5 . .
C12 C11 C10 120.9(15) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
C11 C12 C13 120.0(17) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C12 C13 C8 120.8(16) . .
C12 C13 H13A 119.6 . .
C8 C13 H13A 119.6 . .
C19 C14 C15 120.7(13) . .
C19 C14 P1 117.7(11) . .
C15 C14 P1 121.5(10) . .
C14 C15 C16 117.2(15) . .
C14 C15 H15A 121.4 . .
C16 C15 H15A 121.4 . .
C17 C16 C15 121.8(17) . .
C17 C16 H16A 119.1 . .
C15 C16 H16A 119.1 . .
C16 C17 C18 120.5(15) . .
C16 C17 H17A 119.7 . .
C18 C17 H17A 119.7 . .
C17 C18 C19 118.5(16) . .
C17 C18 H18A 120.8 . .
C19 C18 H18A 120.8 . .
C14 C19 C18 121.1(15) . .
C14 C19 H19A 119.4 . .
C18 C19 H19A 119.4 . .
C21 C20 C25 116.1(10) . .
C21 C20 B1 122.7(9) . .
C25 C20 B1 121.2(10) . .
C22 C21 C20 121.9(10) . .
C22 C21 H21A 119.0 . .
C20 C21 H21A 119.0 . .
C21 C22 C23 120.7(11) . .
C21 C22 H22A 119.7 . .
C23 C22 H22A 119.7 . .
C24 C23 C22 119.0(11) . .
C24 C23 H23A 120.5 . .
C22 C23 H23A 120.5 . .
C23 C24 C25 121.0(11) . .
C23 C24 H24A 119.5 . .
C25 C24 H24A 119.5 . .
C24 C25 C20 121.3(10) . .
C24 C25 P2 125.9(8) . .
C20 C25 P2 112.4(8) . .
C27 C26 C31 119.7(10) . .
C27 C26 P2 120.7(9) . .
C31 C26 P2 119.7(8) . .
C26 C27 C28 119.4(12) . .
C26 C27 H27A 120.3 . .
C28 C27 H27A 120.3 . .
C29 C28 C27 121.6(12) . .
C29 C28 H28A 119.2 . .
C27 C28 H28A 119.2 . .
C28 C29 C30 118.9(11) . .
C28 C29 H29A 120.5 . .
C30 C29 H29A 120.5 . .
C31 C30 C29 120.2(11) . .
C31 C30 H30A 119.9 . .
C29 C30 H30A 119.9 . .
C30 C31 C26 120.1(11) . .
C30 C31 H31A 119.9 . .
C26 C31 H31A 119.9 . .
C37 C32 C33 117.8(9) . .
C37 C32 P2 120.0(8) . .
C33 C32 P2 122.2(8) . .
C34 C33 C32 120.6(10) . .
C34 C33 H33A 119.7 . .
C32 C33 H33A 119.7 . .
C35 C34 C33 121.2(11) . .
C35 C34 H34A 119.4 . .
C33 C34 H34A 119.4 . .
C34 C35 C36 119.3(10) . .
C34 C35 H35A 120.4 . .
C36 C35 H35A 120.4 . .
C35 C36 C37 120.5(11) . .
C35 C36 H36A 119.7 . .
C37 C36 H36A 119.7 . .
C32 C37 C36 120.5(11) . .
C32 C37 H37A 119.7 . .
C36 C37 H37A 119.7 . .
C43 C38 C39 116.8(10) . .
C43 C38 B1 117.5(8) . .
C39 C38 B1 125.6(9) . .
C40 C39 C38 119.8(10) . .
C40 C39 H39A 120.1 . .
C38 C39 H39A 120.1 . .
C41 C40 C39 121.4(10) . .
C41 C40 H40A 119.3 . .
C39 C40 H40A 119.3 . .
C40 C41 C42 120.6(11) . .
C40 C41 H41A 119.7 . .
C42 C41 H41A 119.7 . .
C41 C42 C43 117.7(10) . .
C41 C42 H42A 121.1 . .
C43 C42 H42A 121.1 . .
C38 C43 C42 123.4(9) . .
C38 C43 P3 113.0(8) . .
C42 C43 P3 123.4(8) . .
C45 C44 C49 119.7(9) . .
C45 C44 P3 122.4(7) . .
C49 C44 P3 117.9(8) . .
C44 C45 C46 120.2(9) . .
C44 C45 H45A 119.9 . .
C46 C45 H45A 119.9 . .
C47 C46 C45 119.8(11) . .
C47 C46 H46A 120.1 . .
C45 C46 H46A 120.1 . .
C48 C47 C46 120.1(10) . .
C48 C47 H47A 120.0 . .
C46 C47 H47A 120.0 . .
C47 C48 C49 120.8(10) . .
C47 C48 H48A 119.6 . .
C49 C48 H48A 119.6 . .
C48 C49 C44 119.4(11) . .
C48 C49 H49A 120.3 . .
C44 C49 H49A 120.3 . .
C55 C50 C51 117.9(11) . .
C55 C50 P3 121.1(9) . .
C51 C50 P3 120.8(10) . .
C52 C51 C50 119.7(14) . .
C52 C51 H51A 120.2 . .
C50 C51 H51A 120.2 . .
C53 C52 C51 121.8(15) . .
C53 C52 H52A 119.1 . .
C51 C52 H52A 119.1 . .
C52 C53 C54 119.5(14) . .
C52 C53 H53A 120.3 . .
C54 C53 H53A 120.3 . .
C55 C54 C53 119.8(15) . .
C55 C54 H54A 120.1 . .
C53 C54 H54A 120.1 . .
C50 C55 C54 121.2(13) . .
C50 C55 H55A 119.4 . .
C54 C55 H55A 119.4 . .
C56 O2 C59 95(4) . .
C57 C56 O2 99(6) . .
C56 C57 C58 101(7) . .
C57 C58 C59 89(5) . .
C58 C59 O2 72(4) . .
C61 C60 C61 173(8) . 2_556
C60 C61 O3 134(6) . .
C61 O3 C62 115(3) . .
O3 C62 C63 99(2) . .
O4 C63 C62 139(4) . .
C63 O4 C64 152(4) . .
O4 C64 C65 96(2) . .
O5 C65 C64 112(2) . .
C65 O5 C66 145(4) . 2_556
C65 O5 C66 111(3) . .
C66 O5 C66 60(3) 2_556 .
O5 C66 C66 71(3) 2_556 2_556
O5 C66 O5 101(3) 2_556 .
C66 C66 O5 49(2) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 1.941(14) .
Ir1 P1 2.309(2) .
Ir1 P3 2.321(3) .
Ir1 B1 2.326(11) .
Ir1 P2 2.349(3) .
C1 O1 1.138(15) .
B1 C38 1.621(17) .
B1 C2 1.641(14) .
B1 C20 1.646(16) .
P1 C7 1.822(11) .
P1 C8 1.838(11) .
P1 C14 1.842(13) .
P2 C25 1.813(11) .
P2 C32 1.831(10) .
P2 C26 1.849(10) .
P3 C44 1.830(10) .
P3 C50 1.833(11) .
P3 C43 1.835(11) .
C2 C7 1.388(15) .
C2 C3 1.425(15) .
C3 C4 1.407(15) .
C3 H3A 0.9500 .
C4 C5 1.363(19) .
C4 H4A 0.9500 .
C5 C6 1.390(17) .
C5 H5A 0.9500 .
C6 C7 1.399(13) .
C6 H6A 0.9500 .
C8 C9 1.402(18) .
C8 C13 1.404(18) .
C9 C10 1.402(19) .
C9 H9A 0.9500 .
C10 C11 1.40(2) .
C10 H10A 0.9500 .
C11 C12 1.37(3) .
C11 H11A 0.9500 .
C12 C13 1.39(2) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C19 1.378(18) .
C14 C15 1.410(19) .
C15 C16 1.41(2) .
C15 H15A 0.9500 .
C16 C17 1.37(2) .
C16 H16A 0.9500 .
C17 C18 1.39(3) .
C17 H17A 0.9500 .
C18 C19 1.41(2) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.409(15) .
C20 C25 1.410(14) .
C21 C22 1.386(15) .
C21 H21A 0.9500 .
C22 C23 1.392(16) .
C22 H22A 0.9500 .
C23 C24 1.364(17) .
C23 H23A 0.9500 .
C24 C25 1.405(15) .
C24 H24A 0.9500 .
C26 C27 1.365(15) .
C26 C31 1.398(15) .
C27 C28 1.400(16) .
C27 H27A 0.9500 .
C28 C29 1.357(18) .
C28 H28A 0.9500 .
C29 C30 1.395(17) .
C29 H29A 0.9500 .
C30 C31 1.379(16) .
C30 H30A 0.9500 .
C31 H31A 0.9500 .
C32 C37 1.393(15) .
C32 C33 1.400(15) .
C33 C34 1.385(14) .
C33 H33A 0.9500 .
C34 C35 1.367(16) .
C34 H34A 0.9500 .
C35 C36 1.376(17) .
C35 H35A 0.9500 .
C36 C37 1.399(14) .
C36 H36A 0.9500 .
C37 H37A 0.9500 .
C38 C43 1.393(13) .
C38 C39 1.425(13) .
C39 C40 1.385(15) .
C39 H39A 0.9500 .
C40 C41 1.382(16) .
C40 H40A 0.9500 .
C41 C42 1.386(15) .
C41 H41A 0.9500 .
C42 C43 1.400(15) .
C42 H42A 0.9500 .
C44 C45 1.382(15) .
C44 C49 1.396(14) .
C45 C46 1.392(15) .
C45 H45A 0.9500 .
C46 C47 1.383(15) .
C46 H46A 0.9500 .
C47 C48 1.371(18) .
C47 H47A 0.9500 .
C48 C49 1.386(15) .
C48 H48A 0.9500 .
C49 H49A 0.9500 .
C50 C55 1.378(17) .
C50 C51 1.405(17) .
C51 C52 1.379(19) .
C51 H51A 0.9500 .
C52 C53 1.34(2) .
C52 H52A 0.9500 .
C53 C54 1.38(2) .
C53 H53A 0.9500 .
C54 C55 1.382(18) .
C54 H54A 0.9500 .
C55 H55A 0.9500 .
O2 C56 1.50(7) .
O2 C59 1.80(6) .
C56 C57 1.43(8) .
C57 C58 1.47(8) .
C58 C59 1.57(7) .
C60 C61 1.29(5) .
C60 C61 1.29(5) 2_556
C61 O3 1.31(6) .
O3 C62 1.40(3) .
C62 C63 1.45(3) .
C63 O4 1.07(4) .
O4 C64 1.40(4) .
C64 C65 1.63(3) .
C65 O5 1.14(3) .
O5 C66 1.30(5) 2_556
O5 C66 1.64(4) .
C66 O5 1.30(5) 2_556
C66 C66 1.50(8) 2_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
P1 Ir1 C1 O1 -72(21) . .
P3 Ir1 C1 O1 85(21) . .
B1 Ir1 C1 O1 28(25) . .
P2 Ir1 C1 O1 -173(21) . .
C1 Ir1 B1 C38 17(7) . .
P1 Ir1 B1 C38 116.7(6) . .
P3 Ir1 B1 C38 -41.8(6) . .
P2 Ir1 B1 C38 -142.8(6) . .
C1 Ir1 B1 C2 -106(7) . .
P1 Ir1 B1 C2 -6.2(7) . .
P3 Ir1 B1 C2 -164.7(8) . .
P2 Ir1 B1 C2 94.3(8) . .
C1 Ir1 B1 C20 132(6) . .
P1 Ir1 B1 C20 -128.0(7) . .
P3 Ir1 B1 C20 73.4(6) . .
P2 Ir1 B1 C20 -27.6(6) . .
C1 Ir1 P1 C7 179.8(5) . .
P3 Ir1 P1 C7 49.3(5) . .
B1 Ir1 P1 C7 3.2(5) . .
P2 Ir1 P1 C7 -74.3(4) . .
C1 Ir1 P1 C8 63.8(6) . .
P3 Ir1 P1 C8 -66.7(5) . .
B1 Ir1 P1 C8 -112.7(5) . .
P2 Ir1 P1 C8 169.7(4) . .
C1 Ir1 P1 C14 -55.9(6) . .
P3 Ir1 P1 C14 173.6(5) . .
B1 Ir1 P1 C14 127.6(6) . .
P2 Ir1 P1 C14 50.0(5) . .
C1 Ir1 P2 C25 -148.9(5) . .
P1 Ir1 P2 C25 110.3(3) . .
P3 Ir1 P2 C25 -45.0(3) . .
B1 Ir1 P2 C25 29.8(4) . .
C1 Ir1 P2 C32 -26.2(5) . .
P1 Ir1 P2 C32 -126.9(4) . .
P3 Ir1 P2 C32 77.8(4) . .
B1 Ir1 P2 C32 152.6(5) . .
C1 Ir1 P2 C26 99.1(5) . .
P1 Ir1 P2 C26 -1.6(4) . .
P3 Ir1 P2 C26 -157.0(4) . .
B1 Ir1 P2 C26 -82.1(5) . .
C1 Ir1 P3 C44 97.0(5) . .
P1 Ir1 P3 C44 -133.2(4) . .
B1 Ir1 P3 C44 -86.0(5) . .
P2 Ir1 P3 C44 -9.4(4) . .
C1 Ir1 P3 C50 -28.9(5) . .
P1 Ir1 P3 C50 100.9(4) . .
B1 Ir1 P3 C50 148.0(5) . .
P2 Ir1 P3 C50 -135.4(4) . .
C1 Ir1 P3 C43 -142.7(5) . .
P1 Ir1 P3 C43 -12.9(4) . .
B1 Ir1 P3 C43 34.3(5) . .
P2 Ir1 P3 C43 110.9(4) . .
C38 B1 C2 C7 -109.3(11) . .
C20 B1 C2 C7 130.4(11) . .
Ir1 B1 C2 C7 9.3(13) . .
C38 B1 C2 C3 68.5(13) . .
C20 B1 C2 C3 -51.8(13) . .
Ir1 B1 C2 C3 -172.9(8) . .
C7 C2 C3 C4 1.5(16) . .
B1 C2 C3 C4 -176.5(11) . .
C2 C3 C4 C5 4.7(18) . .
C3 C4 C5 C6 -6.2(19) . .
C4 C5 C6 C7 1.6(18) . .
C3 C2 C7 C6 -6.2(16) . .
B1 C2 C7 C6 171.7(10) . .
C3 C2 C7 P1 175.5(8) . .
B1 C2 C7 P1 -6.6(14) . .
C5 C6 C7 C2 4.8(17) . .
C5 C6 C7 P1 -176.9(9) . .
C8 P1 C7 C2 124.3(9) . .
C14 P1 C7 C2 -129.8(8) . .
Ir1 P1 C7 C2 0.6(9) . .
C8 P1 C7 C6 -54.1(10) . .
C14 P1 C7 C6 51.8(10) . .
Ir1 P1 C7 C6 -177.8(8) . .
C7 P1 C8 C9 -69.5(10) . .
C14 P1 C8 C9 178.7(10) . .
Ir1 P1 C8 C9 49.4(10) . .
C7 P1 C8 C13 105.4(11) . .
C14 P1 C8 C13 -6.3(12) . .
Ir1 P1 C8 C13 -135.7(10) . .
C13 C8 C9 C10 2.0(19) . .
P1 C8 C9 C10 177.2(10) . .
C8 C9 C10 C11 -1(2) . .
C9 C10 C11 C12 1(3) . .
C10 C11 C12 C13 -1(3) . .
C11 C12 C13 C8 2(3) . .
C9 C8 C13 C12 -2(2) . .
P1 C8 C13 C12 -177.3(12) . .
C7 P1 C14 C19 177.3(9) . .
C8 P1 C14 C19 -74.6(10) . .
Ir1 P1 C14 C19 52.7(11) . .
C7 P1 C14 C15 -4.7(11) . .
C8 P1 C14 C15 103.3(10) . .
Ir1 P1 C14 C15 -129.4(9) . .
C19 C14 C15 C16 3.2(18) . .
P1 C14 C15 C16 -174.7(9) . .
C14 C15 C16 C17 0(2) . .
C15 C16 C17 C18 -3(2) . .
C16 C17 C18 C19 3(2) . .
C15 C14 C19 C18 -3(2) . .
P1 C14 C19 C18 175.1(11) . .
C17 C18 C19 C14 0(2) . .
C38 B1 C20 C21 -45.4(12) . .
C2 B1 C20 C21 78.4(12) . .
Ir1 B1 C20 C21 -159.7(8) . .
C38 B1 C20 C25 133.2(9) . .
C2 B1 C20 C25 -103.1(10) . .
Ir1 B1 C20 C25 18.8(11) . .
C25 C20 C21 C22 0.1(15) . .
B1 C20 C21 C22 178.8(10) . .
C20 C21 C22 C23 -0.4(17) . .
C21 C22 C23 C24 0.9(18) . .
C22 C23 C24 C25 -1.1(18) . .
C23 C24 C25 C20 0.9(16) . .
C23 C24 C25 P2 173.4(9) . .
C21 C20 C25 C24 -0.4(14) . .
B1 C20 C25 C24 -179.0(9) . .
C21 C20 C25 P2 -173.8(7) . .
B1 C20 C25 P2 7.6(12) . .
C32 P2 C25 C24 27.4(10) . .
C26 P2 C25 C24 -77.2(10) . .
Ir1 P2 C25 C24 157.4(8) . .
C32 P2 C25 C20 -159.6(7) . .
C26 P2 C25 C20 95.8(8) . .
Ir1 P2 C25 C20 -29.6(8) . .
C25 P2 C26 C27 -26.2(10) . .
C32 P2 C26 C27 -137.1(10) . .
Ir1 P2 C26 C27 88.8(10) . .
C25 P2 C26 C31 152.1(9) . .
C32 P2 C26 C31 41.3(9) . .
Ir1 P2 C26 C31 -92.8(8) . .
C31 C26 C27 C28 -2.0(17) . .
P2 C26 C27 C28 176.4(10) . .
C26 C27 C28 C29 0(2) . .
C27 C28 C29 C30 2(2) . .
C28 C29 C30 C31 -2.0(19) . .
C29 C30 C31 C26 0.3(17) . .
C27 C26 C31 C30 1.7(16) . .
P2 C26 C31 C30 -176.7(8) . .
C25 P2 C32 C37 119.0(9) . .
C26 P2 C32 C37 -136.7(9) . .
Ir1 P2 C32 C37 -2.6(11) . .
C25 P2 C32 C33 -61.1(10) . .
C26 P2 C32 C33 43.2(10) . .
Ir1 P2 C32 C33 177.3(7) . .
C37 C32 C33 C34 -0.2(16) . .
P2 C32 C33 C34 179.9(9) . .
C32 C33 C34 C35 -2.0(18) . .
C33 C34 C35 C36 2.7(19) . .
C34 C35 C36 C37 -1.2(19) . .
C33 C32 C37 C36 1.7(17) . .
P2 C32 C37 C36 -178.4(9) . .
C35 C36 C37 C32 -1.0(19) . .
C2 B1 C38 C43 163.3(9) . .
C20 B1 C38 C43 -74.6(11) . .
Ir1 B1 C38 C43 42.0(11) . .
C2 B1 C38 C39 -19.4(15) . .
C20 B1 C38 C39 102.8(11) . .
Ir1 B1 C38 C39 -140.7(9) . .
C43 C38 C39 C40 2.9(15) . .
B1 C38 C39 C40 -174.5(10) . .
C38 C39 C40 C41 -0.8(17) . .
C39 C40 C41 C42 0.4(18) . .
C40 C41 C42 C43 -2.1(17) . .
C39 C38 C43 C42 -4.8(15) . .
B1 C38 C43 C42 172.8(10) . .
C39 C38 C43 P3 170.6(7) . .
B1 C38 C43 P3 -11.8(12) . .
C41 C42 C43 C38 4.4(16) . .
C41 C42 C43 P3 -170.5(8) . .
C44 P3 C43 C38 107.5(8) . .
C50 P3 C43 C38 -146.7(8) . .
Ir1 P3 C43 C38 -23.5(8) . .
C44 P3 C43 C42 -77.1(10) . .
C50 P3 C43 C42 28.7(10) . .
Ir1 P3 C43 C42 151.9(8) . .
C50 P3 C44 C45 -118.4(9) . .
C43 P3 C44 C45 -10.6(10) . .
Ir1 P3 C44 C45 108.7(9) . .
C50 P3 C44 C49 63.4(9) . .
C43 P3 C44 C49 171.1(8) . .
Ir1 P3 C44 C49 -69.5(9) . .
C49 C44 C45 C46 0.6(16) . .
P3 C44 C45 C46 -177.7(8) . .
C44 C45 C46 C47 1.1(17) . .
C45 C46 C47 C48 -2.5(19) . .
C46 C47 C48 C49 2(2) . .
C47 C48 C49 C44 -0.5(19) . .
C45 C44 C49 C48 -0.9(17) . .
P3 C44 C49 C48 177.4(9) . .
C44 P3 C50 C55 -156.9(10) . .
C43 P3 C50 C55 93.3(11) . .
Ir1 P3 C50 C55 -20.7(11) . .
C44 P3 C50 C51 27.5(11) . .
C43 P3 C50 C51 -82.3(11) . .
Ir1 P3 C50 C51 163.7(9) . .
C55 C50 C51 C52 0(2) . .
P3 C50 C51 C52 176.0(12) . .
C50 C51 C52 C53 1(3) . .
C51 C52 C53 C54 -1(3) . .
C52 C53 C54 C55 -1(3) . .
C51 C50 C55 C54 -2(2) . .
P3 C50 C55 C54 -177.9(11) . .
C53 C54 C55 C50 3(2) . .
C59 O2 C56 C57 35(6) . .
O2 C56 C57 C58 16(7) . .
C56 C57 C58 C59 -71(6) . .
C57 C58 C59 O2 78(5) . .
C56 O2 C59 C58 -70(5) . .
C61 C60 C61 O3 175(6) 2_556 .
C60 C61 O3 C62 69(7) . .
C61 O3 C62 C63 -135(3) . .
O3 C62 C63 O4 -160(5) . .
C62 C63 O4 C64 -166(5) . .
C63 O4 C64 C65 68(8) . .
O4 C64 C65 O5 -161(3) . .
C64 C65 O5 C66 130(5) . 2_556
C64 C65 O5 C66 -163(3) . .
C65 O5 C66 O5 -89(3) . 2_556
C66 O5 C66 O5 53(5) 2_556 2_556
C65 O5 C66 C66 -142(4) . 2_556
