#------------------------------------------------------------------------------
#$Date: 2020-06-20 03:58:54 +0300 (Sat, 20 Jun 2020) $
#$Revision: 253281 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558369.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_1558369
loop_
_publ_author_name
'Watanabe, Kohei'
'Ueno, Atsushi'
'Tao, Xin'
'Skoch, Karel'
'Jie, Xiaoming'
'Vagin, Sergei'
'Rieger, Bernhard'
'Daniliuc, Constantin Gabriel'
'Letzel, Mathias C.'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Reactions of an Anionic Chelate Phosphane/borata-alkene Ligand with
 [Rh(nbd)Cl]2, [Rh(CO)2Cl]2 and [Ir(cod)Cl]2.
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02223C
_journal_year                    2020
_chemical_formula_sum            'C40 H37 B F10 Ir P'
_chemical_formula_weight         941.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2019-10-19 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.8050(10)
_cell_angle_beta                 92.594(2)
_cell_angle_gamma                105.0650(10)
_cell_formula_units_Z            4
_cell_length_a                   11.0013(5)
_cell_length_b                   13.0591(5)
_cell_length_c                   28.8517(13)
_cell_measurement_reflns_used    9694
_cell_measurement_temperature    115.(2)
_cell_measurement_theta_max      27.5331
_cell_measurement_theta_min      2.3498
_cell_volume                     3879.7(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      115.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            87155
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    3.559
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.091
_refine_diff_density_max         4.591
_refine_diff_density_min         -1.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         16436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+10.6735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                13687
_reflns_number_total             16436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02223c2.cif
_cod_data_source_block           erk9340
_cod_database_code               1558369
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1A 0.04423(2) 1.04737(2) 0.12586(2) 0.01461(5) Uani d . . . 1 . .
P P1A -0.05902(9) 0.89962(8) 0.15540(4) 0.0156(2) Uani d . . . 1 . .
B B1A 0.2590(4) 1.0232(4) 0.12554(17) 0.0209(10) Uani d . . . 1 . .
H H01 0.174(3) 1.077(3) 0.0999(13) 0.009(9) Uiso d . . . 1 . .
C C1A 0.0935(4) 0.8683(3) 0.16226(16) 0.0199(9) Uani d . . . 1 . .
H H101 0.1078 0.8474 0.1926 0.024 Uiso calc U . R 1 . .
H H102 0.105 0.8121 0.1348 0.024 Uiso calc U . R 1 . .
C C2A 0.1731(4) 0.9839(3) 0.16266(15) 0.0175(8) Uani d . . . 1 . .
H H2A 0.191(4) 1.027(3) 0.1935(14) 0.007(9) Uiso d . . . 1 . .
C C11A -0.1506(4) 0.7929(3) 0.10592(14) 0.0181(8) Uani d . . . 1 . .
C C12A -0.1224(4) 0.8200(3) 0.06263(14) 0.0177(8) Uani d . . . 1 . .
C C13A -0.1882(4) 0.7493(3) 0.02030(15) 0.0231(9) Uani d . . . 1 . .
H H13A -0.1722 0.7686 -0.0092 0.028 Uiso calc U . R 1 . .
C C14A -0.2763(4) 0.6516(3) 0.02004(15) 0.0228(9) Uani d . . . 1 . .
C C15A -0.2957(4) 0.6234(3) 0.06360(16) 0.0236(9) Uani d . . . 1 . .
H H15A -0.3529 0.555 0.0636 0.028 Uiso calc U . R 1 . .
C C16A -0.2344(4) 0.6918(3) 0.10679(15) 0.0219(9) Uani d . . . 1 . .
C C17A -0.0144(4) 0.9194(3) 0.06176(14) 0.0198(9) Uani d . . . 1 . .
H H17A -0.0391 0.9517 0.0361 0.024 Uiso calc U . R 1 . .
H H17B 0.0601 0.8936 0.0526 0.024 Uiso calc U . R 1 . .
C C18A -0.3463(4) 0.5759(4) -0.02624(16) 0.0316(11) Uani d . . . 1 . .
H H18A -0.4067 0.6088 -0.0392 0.047 Uiso calc U . R 1 . .
H H18B -0.3921 0.5058 -0.0203 0.047 Uiso calc U . R 1 . .
H H18C -0.2857 0.5641 -0.0493 0.047 Uiso calc U . R 1 . .
C C19A -0.2596(4) 0.6554(4) 0.15250(17) 0.0316(11) Uani d . . . 1 . .
H H19A -0.3295 0.6811 0.1661 0.047 Uiso calc U . R 1 . .
H H19B -0.1834 0.6861 0.1755 0.047 Uiso calc U . R 1 . .
H H19C -0.2824 0.5754 0.1456 0.047 Uiso calc U . R 1 . .
C C21A -0.1481(4) 0.9101(3) 0.20756(14) 0.0192(8) Uani d . . . 1 . .
C C22A -0.2766(4) 0.9074(3) 0.19928(15) 0.0209(9) Uani d . . . 1 . .
C C23A -0.3515(4) 0.9088(3) 0.23716(16) 0.0271(10) Uani d . . . 1 . .
H H23A -0.4383 0.9054 0.2312 0.032 Uiso calc U . R 1 . .
C C24A -0.3029(4) 0.9148(3) 0.28315(16) 0.0290(10) Uani d . . . 1 . .
C C25A -0.1761(4) 0.9238(3) 0.29112(15) 0.0262(10) Uani d . . . 1 . .
H H25A -0.1412 0.9308 0.3228 0.031 Uiso calc U . R 1 . .
C C26A -0.0961(4) 0.9231(3) 0.25499(15) 0.0224(9) Uani d . . . 1 . .
C C27A -0.3407(4) 0.9058(4) 0.15144(16) 0.0268(10) Uani d . . . 1 . .
H H27A -0.382 0.83 0.1342 0.04 Uiso calc U . R 1 . .
H H27B -0.2773 0.9398 0.1326 0.04 Uiso calc U . R 1 . .
H H27C -0.4043 0.9464 0.1566 0.04 Uiso calc U . R 1 . .
C C28A -0.3871(5) 0.9171(4) 0.32336(18) 0.0418(13) Uani d . . . 1 . .
H H28A -0.3536 0.8886 0.3484 0.063 Uiso calc U . R 1 . .
H H28B -0.4731 0.8716 0.3109 0.063 Uiso calc U . R 1 . .
H H28C -0.3889 0.9924 0.3368 0.063 Uiso calc U . R 1 . .
C C29A 0.0431(4) 0.9416(4) 0.27022(16) 0.0314(10) Uani d . . . 1 . .
H H29A 0.0629 0.8711 0.2642 0.047 Uiso calc U . R 1 . .
H H29B 0.062 0.9772 0.3044 0.047 Uiso calc U . R 1 . .
H H29C 0.0944 0.9882 0.2519 0.047 Uiso calc U . R 1 . .
C C31A 0.2954(4) 0.9367(3) 0.08269(15) 0.0219(9) Uani d . . . 1 . .
C C32A 0.3344(4) 0.8492(3) 0.09185(17) 0.0273(10) Uani d . . . 1 . .
C C33A 0.3791(5) 0.7794(4) 0.05877(19) 0.0380(13) Uani d . . . 1 . .
C C34A 0.3876(5) 0.7949(5) 0.0131(2) 0.0449(14) Uani d . . . 1 . .
C C35A 0.3525(5) 0.8803(5) 0.00188(17) 0.0385(13) Uani d . . . 1 . .
C C36A 0.3062(4) 0.9485(4) 0.03636(17) 0.0299(10) Uani d . . . 1 . .
C C41A 0.3823(4) 1.1257(3) 0.14770(15) 0.0225(9) Uani d . . . 1 . .
C C42A 0.4593(4) 1.1247(3) 0.18679(16) 0.0271(10) Uani d . . . 1 . .
C C43A 0.5683(4) 1.2069(4) 0.20670(18) 0.0348(12) Uani d . . . 1 . .
C C44A 0.6028(4) 1.2957(4) 0.1879(2) 0.0392(14) Uani d . . . 1 . .
C C45A 0.5312(5) 1.3017(4) 0.1493(2) 0.0404(13) Uani d . . . 1 . .
C C46A 0.4238(4) 1.2178(4) 0.13011(16) 0.0316(11) Uani d . . . 1 . .
C C51A 0.0204(4) 1.1547(3) 0.19517(14) 0.0211(9) Uani d . . . 1 . .
H H51A 0.0315 1.0989 0.2098 0.025 Uiso calc U . R 1 . .
C C52A 0.1237(4) 1.2124(3) 0.17715(15) 0.0229(9) Uani d . . . 1 . .
H H52A 0.2007 1.1925 0.1785 0.028 Uiso calc U . R 1 . .
C C53A 0.1173(5) 1.3066(4) 0.15535(16) 0.0346(11) Uani d . . . 1 . .
H H53A 0.202 1.3601 0.1612 0.041 Uiso calc U . R 1 . .
H H53B 0.0577 1.3436 0.1718 0.041 Uiso calc U . R 1 . .
C C54A 0.0752(5) 1.2727(4) 0.10158(17) 0.0383(12) Uani d . . . 1 . .
H H54A 0.0251 1.3209 0.0939 0.046 Uiso calc U . R 1 . .
H H54B 0.1514 1.2846 0.0843 0.046 Uiso calc U . R 1 . .
C C55A -0.0035(4) 1.1544(3) 0.08312(15) 0.0259(10) Uani d . . . 1 . .
H H55A 0.0226 1.1104 0.0568 0.031 Uiso calc U . R 1 . .
C C56A -0.1126(4) 1.1062(3) 0.10275(15) 0.0225(9) Uani d . . . 1 . .
H H56A -0.1548 1.0308 0.0905 0.027 Uiso calc U . R 1 . .
C C57A -0.1640(4) 1.1735(4) 0.14336(15) 0.0285(10) Uani d . . . 1 . .
H H57A -0.2572 1.1439 0.1404 0.034 Uiso calc U . R 1 . .
H H57B -0.145 1.2497 0.1399 0.034 Uiso calc U . R 1 . .
C C58A -0.1091(4) 1.1744(4) 0.19326(14) 0.0242(9) Uani d . . . 1 . .
H H58A -0.1037 1.2459 0.2151 0.029 Uiso calc U . R 1 . .
H H58B -0.1683 1.1174 0.2053 0.029 Uiso calc U . R 1 . .
F F32A 0.3324(2) 0.8302(2) 0.13614(10) 0.0324(6) Uani d . . . 1 . .
F F33A 0.4148(3) 0.6959(2) 0.07011(12) 0.0534(9) Uani d . . . 1 . .
F F34A 0.4318(3) 0.7276(3) -0.02009(12) 0.0694(11) Uani d . . . 1 . .
F F35A 0.3636(3) 0.8987(3) -0.04219(10) 0.0600(10) Uani d . . . 1 . .
F F36A 0.2718(3) 1.0305(2) 0.02253(9) 0.0372(7) Uani d . . . 1 . .
F F42A 0.4316(2) 1.0390(2) 0.20752(9) 0.0320(6) Uani d . . . 1 . .
F F43A 0.6382(2) 1.1985(2) 0.24472(11) 0.0464(8) Uani d . . . 1 . .
F F44A 0.7092(3) 1.3772(2) 0.20731(12) 0.0568(10) Uani d . . . 1 . .
F F45A 0.5646(3) 1.3896(2) 0.13045(13) 0.0611(10) Uani d . . . 1 . .
F F46A 0.3576(3) 1.2296(2) 0.09187(11) 0.0472(8) Uani d . . . 1 . .
Ir Ir1B 0.96188(2) 0.48595(2) 0.37544(2) 0.01362(5) Uani d . . . 1 . .
P P1B 1.07055(9) 0.64665(8) 0.35636(4) 0.0162(2) Uani d . . . 1 . .
B B1B 0.7479(4) 0.5105(4) 0.37728(17) 0.0188(9) Uani d . . . 1 . .
H H02 0.832(4) 0.454(3) 0.3981(13) 0.010(9) Uiso d . . . 1 . .
C C1B 0.9195(4) 0.6813(3) 0.35203(15) 0.0198(9) Uani d . . . 1 . .
H H111 0.9063 0.7299 0.3818 0.024 Uiso calc U . R 1 . .
H H112 0.9086 0.7127 0.3244 0.024 Uiso calc U . R 1 . .
C C2B 0.8378(4) 0.5631(3) 0.34444(15) 0.0181(8) Uani d . . . 1 . .
H H2B 0.818(4) 0.531(3) 0.3108(15) 0.015(10) Uiso d . . . 1 . .
C C11B 1.1583(4) 0.7399(3) 0.41027(14) 0.0177(8) Uani d . . . 1 . .
C C12B 1.1268(4) 0.6983(3) 0.44995(14) 0.0175(8) Uani d . . . 1 . .
C C13B 1.1906(4) 0.7561(3) 0.49476(15) 0.0221(9) Uani d . . . 1 . .
H H13B 1.1729 0.7262 0.5217 0.027 Uiso calc U . R 1 . .
C C14B 1.2797(4) 0.8566(3) 0.50063(16) 0.0233(9) Uani d . . . 1 . .
C C15B 1.3015(4) 0.9000(3) 0.46063(16) 0.0250(10) Uani d . . . 1 . .
H H15B 1.3586 0.9707 0.4648 0.03 Uiso calc U . R 1 . .
C C16B 1.2435(4) 0.8442(3) 0.41520(16) 0.0219(9) Uani d . . . 1 . .
C C17B 1.0167(4) 0.5966(3) 0.44471(14) 0.0175(8) Uani d . . . 1 . .
H H17C 0.9419 0.6205 0.4551 0.021 Uiso calc U . R 1 . .
H H17D 1.038 0.5551 0.4673 0.021 Uiso calc U . R 1 . .
C C18B 1.3478(5) 0.9184(4) 0.54922(17) 0.0330(11) Uani d . . . 1 . .
H H18D 1.2862 0.9356 0.571 0.049 Uiso calc U . R 1 . .
H H18E 1.408 0.9863 0.5466 0.049 Uiso calc U . R 1 . .
H H18F 1.3937 0.8734 0.5617 0.049 Uiso calc U . R 1 . .
C C19B 1.2709(5) 0.8961(4) 0.37330(18) 0.0345(11) Uani d . . . 1 . .
H H19D 1.3064 0.9753 0.3852 0.052 Uiso calc U . R 1 . .
H H19E 1.1921 0.8809 0.3525 0.052 Uiso calc U . R 1 . .
H H19F 1.3318 0.8656 0.3551 0.052 Uiso calc U . R 1 . .
C C21B 1.1645(4) 0.6479(3) 0.30563(15) 0.0207(9) Uani d . . . 1 . .
C C22B 1.2915(4) 0.6449(3) 0.31338(16) 0.0227(9) Uani d . . . 1 . .
C C23B 1.3645(4) 0.6396(3) 0.27514(17) 0.0279(10) Uani d . . . 1 . .
H H23B 1.45 0.639 0.2808 0.034 Uiso calc U . R 1 . .
C C24B 1.3174(5) 0.6352(4) 0.22910(18) 0.0331(11) Uani d . . . 1 . .
C C25B 1.1922(5) 0.6351(4) 0.22191(17) 0.0315(11) Uani d . . . 1 . .
H H25B 1.1579 0.6314 0.1906 0.038 Uiso calc U . R 1 . .
C C26B 1.1136(4) 0.6403(3) 0.25871(16) 0.0244(9) Uani d . . . 1 . .
C C27B 1.3534(4) 0.6426(4) 0.36075(16) 0.0296(10) Uani d . . . 1 . .
H H27D 1.4206 0.6061 0.3552 0.044 Uiso calc U . R 1 . .
H H27E 1.29 0.6027 0.3779 0.044 Uiso calc U . R 1 . .
H H27F 1.3899 0.7176 0.3799 0.044 Uiso calc U . R 1 . .
C C28B 1.3985(5) 0.6263(5) 0.1883(2) 0.0483(14) Uani d . . . 1 . .
H H28D 1.3444 0.6034 0.1578 0.072 Uiso calc U . R 1 . .
H H28E 1.4446 0.5721 0.1901 0.072 Uiso calc U . R 1 . .
H H28F 1.459 0.6974 0.1904 0.072 Uiso calc U . R 1 . .
C C29B 0.9771(4) 0.6327(4) 0.24365(18) 0.0345(11) Uani d . . . 1 . .
H H29D 0.9206 0.5796 0.2578 0.052 Uiso calc U . R 1 . .
H H29E 0.9604 0.6092 0.2087 0.052 Uiso calc U . R 1 . .
H H29F 0.962 0.7045 0.2547 0.052 Uiso calc U . R 1 . .
C C31B 0.7083(4) 0.5839(3) 0.42468(15) 0.0204(9) Uani d . . . 1 . .
C C32B 0.6686(4) 0.6751(4) 0.42142(16) 0.0265(10) Uani d . . . 1 . .
C C33B 0.6192(5) 0.7334(4) 0.45828(19) 0.0393(13) Uani d . . . 1 . .
C C34B 0.6078(5) 0.7012(5) 0.50026(19) 0.0462(15) Uani d . . . 1 . .
C C35B 0.6449(4) 0.6120(5) 0.50585(17) 0.0377(12) Uani d . . . 1 . .
C C36B 0.6953(4) 0.5562(4) 0.46823(16) 0.0265(10) Uani d . . . 1 . .
C C41B 0.6239(4) 0.4133(3) 0.34943(15) 0.0204(9) Uani d . . . 1 . .
C C42B 0.5541(4) 0.4260(3) 0.31116(15) 0.0215(9) Uani d . . . 1 . .
C C43B 0.4443(4) 0.3491(3) 0.28714(16) 0.0253(10) Uani d . . . 1 . .
C C44B 0.4019(4) 0.2543(4) 0.30130(17) 0.0286(11) Uani d . . . 1 . .
C C45B 0.4675(4) 0.2362(3) 0.33858(18) 0.0313(11) Uani d . . . 1 . .
C C46B 0.5752(4) 0.3152(4) 0.36181(16) 0.0275(10) Uani d . . . 1 . .
C C51B 1.1156(4) 0.4182(3) 0.39395(14) 0.0207(9) Uani d . . . 1 . .
H H51B 1.1573 0.4912 0.4108 0.025 Uiso calc U . R 1 . .
C C52B 1.0032(4) 0.3616(3) 0.40900(15) 0.0225(9) Uani d . . . 1 . .
H H52B 0.9742 0.3975 0.4369 0.027 Uiso calc U . R 1 . .
C C53B 0.9249(5) 0.2465(4) 0.38354(18) 0.0388(12) Uani d . . . 1 . .
H H53C 0.9759 0.1953 0.386 0.047 Uiso calc U . R 1 . .
H H53D 0.8496 0.2265 0.4006 0.047 Uiso calc U . R 1 . .
C C54B 0.8811(5) 0.2304(4) 0.33186(17) 0.0376(12) Uani d . . . 1 . .
H H54C 0.7937 0.1814 0.325 0.045 Uiso calc U . R 1 . .
H H54D 0.9356 0.193 0.3122 0.045 Uiso calc U . R 1 . .
C C55B 0.8824(4) 0.3344(3) 0.31644(14) 0.0225(9) Uani d . . . 1 . .
H H55B 0.8073 0.3573 0.3162 0.027 Uiso calc U . R 1 . .
C C56B 0.9901(4) 0.3964(3) 0.30276(14) 0.0202(9) Uani d . . . 1 . .
H H56B 0.9842 0.4592 0.2923 0.024 Uiso calc U . R 1 . .
C C57B 1.1174(4) 0.3715(4) 0.30324(16) 0.0305(10) Uani d . . . 1 . .
H H57C 1.1087 0.3014 0.2797 0.037 Uiso calc U . R 1 . .
H H57D 1.179 0.4292 0.2925 0.037 Uiso calc U . R 1 . .
C C58B 1.1709(5) 0.3637(4) 0.35101(16) 0.0321(11) Uani d . . . 1 . .
H H58C 1.2636 0.3972 0.355 0.038 Uiso calc U . R 1 . .
H H58D 1.1563 0.2855 0.3508 0.038 Uiso calc U . R 1 . .
F F32B 0.6742(2) 0.7095(2) 0.38072(10) 0.0313(6) Uani d . . . 1 . .
F F33B 0.5832(3) 0.8220(3) 0.45303(12) 0.0574(9) Uani d . . . 1 . .
F F34B 0.5591(3) 0.7571(3) 0.53659(12) 0.0704(12) Uani d . . . 1 . .
F F35B 0.6320(3) 0.5789(3) 0.54674(10) 0.0529(9) Uani d . . . 1 . .
F F36B 0.7316(3) 0.4696(2) 0.47596(9) 0.0346(6) Uani d . . . 1 . .
F F42B 0.5890(2) 0.51809(19) 0.29513(10) 0.0302(6) Uani d . . . 1 . .
F F43B 0.3807(2) 0.3677(2) 0.25013(10) 0.0356(6) Uani d . . . 1 . .
F F44B 0.2951(2) 0.1785(2) 0.27844(10) 0.0394(7) Uani d . . . 1 . .
F F45B 0.4272(3) 0.1419(2) 0.35248(11) 0.0490(8) Uani d . . . 1 . .
F F46B 0.6366(3) 0.2919(2) 0.39822(10) 0.0430(7) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C17A Ir1A C2A . . 100.10(16) ?
C17A Ir1A C56A . . 85.77(16) ?
C2A Ir1A C56A . . 166.42(15) ?
C17A Ir1A C55A . . 86.02(16) ?
C2A Ir1A C55A . . 154.32(16) ?
C56A Ir1A C55A . . 37.39(16) ?
C17A Ir1A C51A . . 156.28(15) ?
C2A Ir1A C51A . . 90.74(15) ?
C56A Ir1A C51A . . 79.56(15) ?
C55A Ir1A C51A . . 93.32(16) ?
C17A Ir1A C52A . . 162.64(16) ?
C2A Ir1A C52A . . 89.47(15) ?
C56A Ir1A C52A . . 88.14(16) ?
C55A Ir1A C52A . . 79.32(16) ?
C51A Ir1A C52A . . 35.80(15) ?
C17A Ir1A P1A . . 78.22(11) ?
C2A Ir1A P1A . . 66.97(11) ?
C56A Ir1A P1A . . 102.73(12) ?
C55A Ir1A P1A . . 138.55(12) ?
C51A Ir1A P1A . . 86.89(11) ?
C52A Ir1A P1A . . 119.02(11) ?
C17A Ir1A B1A . . 89.38(15) ?
C2A Ir1A B1A . . 38.32(16) ?
C56A Ir1A B1A . . 154.92(16) ?
C55A Ir1A B1A . . 117.76(17) ?
C51A Ir1A B1A . . 111.60(15) ?
C52A Ir1A B1A . . 89.28(15) ?
P1A Ir1A B1A . . 100.32(12) ?
C17A Ir1A H01 . . 82.1(13) ?
C2A Ir1A H01 . . 76.6(13) ?
C56A Ir1A H01 . . 116.5(13) ?
C55A Ir1A H01 . . 79.6(13) ?
C51A Ir1A H01 . . 121.1(13) ?
C52A Ir1A H01 . . 86.1(13) ?
P1A Ir1A H01 . . 134.3(13) ?
B1A Ir1A H01 . . 38.4(13) ?
C11A P1A C21A . . 110.50(18) ?
C11A P1A C1A . . 104.86(18) ?
C21A P1A C1A . . 117.23(19) ?
C11A P1A Ir1A . . 108.30(14) ?
C21A P1A Ir1A . . 124.49(13) ?
C1A P1A Ir1A . . 88.41(13) ?
C2A B1A C31A . . 121.1(4) ?
C2A B1A C41A . . 114.9(4) ?
C31A B1A C41A . . 110.2(3) ?
C2A B1A Ir1A . . 60.4(2) ?
C31A B1A Ir1A . . 121.5(3) ?
C41A B1A Ir1A . . 120.8(3) ?
C2A B1A H01 . . 101.0(14) ?
C31A B1A H01 . . 104.5(14) ?
C41A B1A H01 . . 102.1(14) ?
Ir1A B1A H01 . . 40.8(13) ?
C2A C1A P1A . . 94.3(2) ?
C2A C1A H101 . . 112.9 ?
P1A C1A H101 . . 112.9 ?
C2A C1A H102 . . 112.9 ?
P1A C1A H102 . . 112.9 ?
H101 C1A H102 . . 110.3 ?
C1A C2A B1A . . 129.4(3) ?
C1A C2A Ir1A . . 103.3(2) ?
B1A C2A Ir1A . . 81.3(3) ?
C1A C2A H2A . . 111.(2) ?
B1A C2A H2A . . 116.(2) ?
Ir1A C2A H2A . . 106.(2) ?
C12A C11A C16A . . 121.0(4) ?
C12A C11A P1A . . 110.2(3) ?
C16A C11A P1A . . 128.7(3) ?
C13A C12A C11A . . 118.6(4) ?
C13A C12A C17A . . 120.9(4) ?
C11A C12A C17A . . 120.4(3) ?
C14A C13A C12A . . 121.7(4) ?
C14A C13A H13A . . 119.1 ?
C12A C13A H13A . . 119.1 ?
C13A C14A C15A . . 118.2(4) ?
C13A C14A C18A . . 121.0(4) ?
C15A C14A C18A . . 120.8(4) ?
C16A C15A C14A . . 122.3(4) ?
C16A C15A H15A . . 118.9 ?
C14A C15A H15A . . 118.9 ?
C15A C16A C11A . . 117.9(4) ?
C15A C16A C19A . . 119.3(4) ?
C11A C16A C19A . . 122.8(4) ?
C12A C17A Ir1A . . 118.1(3) ?
C12A C17A H17A . . 107.8 ?
Ir1A C17A H17A . . 107.8 ?
C12A C17A H17B . . 107.8 ?
Ir1A C17A H17B . . 107.8 ?
H17A C17A H17B . . 107.1 ?
C14A C18A H18A . . 109.5 ?
C14A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
C14A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C16A C19A H19A . . 109.5 ?
C16A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C16A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C22A C21A C26A . . 118.7(4) ?
C22A C21A P1A . . 116.8(3) ?
C26A C21A P1A . . 124.5(3) ?
C23A C22A C21A . . 119.5(4) ?
C23A C22A C27A . . 116.2(4) ?
C21A C22A C27A . . 124.3(4) ?
C24A C23A C22A . . 121.9(4) ?
C24A C23A H23A . . 119.0 ?
C22A C23A H23A . . 119.0 ?
C25A C24A C23A . . 117.8(4) ?
C25A C24A C28A . . 121.8(4) ?
C23A C24A C28A . . 120.3(4) ?
C24A C25A C26A . . 123.1(4) ?
C24A C25A H25A . . 118.4 ?
C26A C25A H25A . . 118.4 ?
C25A C26A C21A . . 118.7(4) ?
C25A C26A C29A . . 116.6(4) ?
C21A C26A C29A . . 124.7(4) ?
C22A C27A H27A . . 109.5 ?
C22A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C22A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C24A C28A H28A . . 109.5 ?
C24A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
C24A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
C26A C29A H29A . . 109.5 ?
C26A C29A H29B . . 109.5 ?
H29A C29A H29B . . 109.5 ?
C26A C29A H29C . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
C36A C31A C32A . . 114.0(4) ?
C36A C31A B1A . . 124.9(4) ?
C32A C31A B1A . . 120.7(4) ?
F32A C32A C33A . . 115.5(4) ?
F32A C32A C31A . . 120.2(4) ?
C33A C32A C31A . . 124.3(5) ?
F33A C33A C32A . . 121.1(5) ?
F33A C33A C34A . . 119.6(4) ?
C32A C33A C34A . . 119.3(5) ?
F34A C34A C35A . . 120.0(5) ?
F34A C34A C33A . . 120.5(5) ?
C35A C34A C33A . . 119.5(4) ?
F35A C35A C34A . . 120.4(4) ?
F35A C35A C36A . . 120.3(5) ?
C34A C35A C36A . . 119.4(5) ?
F36A C36A C31A . . 120.2(4) ?
F36A C36A C35A . . 116.1(4) ?
C31A C36A C35A . . 123.6(5) ?
C42A C41A C46A . . 113.7(4) ?
C42A C41A B1A . . 120.3(4) ?
C46A C41A B1A . . 125.9(4) ?
F42A C42A C43A . . 115.7(4) ?
F42A C42A C41A . . 120.5(4) ?
C43A C42A C41A . . 123.8(5) ?
F43A C43A C44A . . 120.9(4) ?
F43A C43A C42A . . 119.7(5) ?
C44A C43A C42A . . 119.3(5) ?
F44A C44A C43A . . 119.9(5) ?
F44A C44A C45A . . 120.4(5) ?
C43A C44A C45A . . 119.7(4) ?
F45A C45A C44A . . 120.2(4) ?
F45A C45A C46A . . 120.5(5) ?
C44A C45A C46A . . 119.3(5) ?
F46A C46A C45A . . 115.9(4) ?
F46A C46A C41A . . 120.1(4) ?
C45A C46A C41A . . 124.0(5) ?
C52A C51A C58A . . 124.6(4) ?
C52A C51A Ir1A . . 72.6(2) ?
C58A C51A Ir1A . . 110.6(3) ?
C52A C51A H51A . . 117.7 ?
C58A C51A H51A . . 117.7 ?
Ir1A C51A H51A . . 86.8 ?
C51A C52A C53A . . 121.7(4) ?
C51A C52A Ir1A . . 71.6(2) ?
C53A C52A Ir1A . . 113.2(3) ?
C51A C52A H52A . . 119.1 ?
C53A C52A H52A . . 119.1 ?
Ir1A C52A H52A . . 85.4 ?
C52A C53A C54A . . 114.1(4) ?
C52A C53A H53A . . 108.7 ?
C54A C53A H53A . . 108.7 ?
C52A C53A H53B . . 108.7 ?
C54A C53A H53B . . 108.7 ?
H53A C53A H53B . . 107.6 ?
C55A C54A C53A . . 114.6(4) ?
C55A C54A H54A . . 108.6 ?
C53A C54A H54A . . 108.6 ?
C55A C54A H54B . . 108.6 ?
C53A C54A H54B . . 108.6 ?
H54A C54A H54B . . 107.6 ?
C56A C55A C54A . . 124.0(4) ?
C56A C55A Ir1A . . 71.2(2) ?
C54A C55A Ir1A . . 112.2(3) ?
C56A C55A H55A . . 118.0 ?
C54A C55A H55A . . 118.0 ?
Ir1A C55A H55A . . 86.6 ?
C55A C56A C57A . . 120.8(4) ?
C55A C56A Ir1A . . 71.4(2) ?
C57A C56A Ir1A . . 114.3(3) ?
C55A C56A H56A . . 119.6 ?
C57A C56A H56A . . 119.6 ?
Ir1A C56A H56A . . 84.6 ?
C56A C57A C58A . . 113.7(4) ?
C56A C57A H57A . . 108.8 ?
C58A C57A H57A . . 108.8 ?
C56A C57A H57B . . 108.8 ?
C58A C57A H57B . . 108.8 ?
H57A C57A H57B . . 107.7 ?
C51A C58A C57A . . 114.5(3) ?
C51A C58A H58A . . 108.6 ?
C57A C58A H58A . . 108.6 ?
C51A C58A H58B . . 108.6 ?
C57A C58A H58B . . 108.6 ?
H58A C58A H58B . . 107.6 ?
C17B Ir1B C2B . . 100.08(16) ?
C17B Ir1B C52B . . 86.49(15) ?
C2B Ir1B C52B . . 154.19(16) ?
C17B Ir1B C51B . . 85.54(15) ?
C2B Ir1B C51B . . 166.59(15) ?
C52B Ir1B C51B . . 37.35(15) ?
C17B Ir1B C56B . . 156.45(15) ?
C2B Ir1B C56B . . 91.21(15) ?
C52B Ir1B C56B . . 92.29(15) ?
C51B Ir1B C56B . . 79.43(15) ?
C17B Ir1B C55B . . 162.65(15) ?
C2B Ir1B C55B . . 88.89(16) ?
C52B Ir1B C55B . . 79.26(16) ?
C51B Ir1B C55B . . 89.01(16) ?
C56B Ir1B C55B . . 35.77(15) ?
C17B Ir1B P1B . . 78.09(11) ?
C2B Ir1B P1B . . 67.07(10) ?
C52B Ir1B P1B . . 138.63(12) ?
C51B Ir1B P1B . . 102.65(11) ?
C56B Ir1B P1B . . 87.58(11) ?
C55B Ir1B P1B . . 119.21(11) ?
C17B Ir1B B1B . . 89.62(15) ?
C2B Ir1B B1B . . 38.22(15) ?
C52B Ir1B B1B . . 117.81(16) ?
C51B Ir1B B1B . . 154.88(16) ?
C56B Ir1B B1B . . 111.50(15) ?
C55B Ir1B B1B . . 88.35(15) ?
P1B Ir1B B1B . . 100.42(11) ?
C17B Ir1B H02 . . 80.9(13) ?
C2B Ir1B H02 . . 74.4(13) ?
C52B Ir1B H02 . . 82.2(13) ?
C51B Ir1B H02 . . 118.8(13) ?
C56B Ir1B H02 . . 122.2(13) ?
C55B Ir1B H02 . . 87.3(13) ?
P1B Ir1B H02 . . 131.5(13) ?
B1B Ir1B H02 . . 36.1(13) ?
C11B P1B C21B . . 111.53(19) ?
C11B P1B C1B . . 104.58(18) ?
C21B P1B C1B . . 118.38(19) ?
C11B P1B Ir1B . . 108.27(13) ?
C21B P1B Ir1B . . 122.62(13) ?
C1B P1B Ir1B . . 88.34(13) ?
C2B B1B C41B . . 114.9(4) ?
C2B B1B C31B . . 121.7(3) ?
C41B B1B C31B . . 109.8(3) ?
C2B B1B Ir1B . . 60.5(2) ?
C41B B1B Ir1B . . 121.3(3) ?
C31B B1B Ir1B . . 121.0(3) ?
C2B B1B H02 . . 99.1(14) ?
C41B B1B H02 . . 105.7(14) ?
C31B B1B H02 . . 102.9(14) ?
Ir1B B1B H02 . . 38.6(14) ?
C2B C1B P1B . . 94.5(2) ?
C2B C1B H111 . . 112.8 ?
P1B C1B H111 . . 112.8 ?
C2B C1B H112 . . 112.8 ?
P1B C1B H112 . . 112.8 ?
H111 C1B H112 . . 110.3 ?
C1B C2B B1B . . 129.6(4) ?
C1B C2B Ir1B . . 103.1(3) ?
B1B C2B Ir1B . . 81.3(2) ?
C1B C2B H2B . . 109.(2) ?
B1B C2B H2B . . 117.(2) ?
Ir1B C2B H2B . . 110.(2) ?
C12B C11B C16B . . 121.3(4) ?
C12B C11B P1B . . 110.6(3) ?
C16B C11B P1B . . 128.0(3) ?
C11B C12B C13B . . 119.1(4) ?
C11B C12B C17B . . 119.9(3) ?
C13B C12B C17B . . 120.8(4) ?
C14B C13B C12B . . 121.0(4) ?
C14B C13B H13B . . 119.5 ?
C12B C13B H13B . . 119.5 ?
C13B C14B C15B . . 118.3(4) ?
C13B C14B C18B . . 120.6(4) ?
C15B C14B C18B . . 121.1(4) ?
C16B C15B C14B . . 122.7(4) ?
C16B C15B H15B . . 118.7 ?
C14B C15B H15B . . 118.7 ?
C15B C16B C11B . . 117.3(4) ?
C15B C16B C19B . . 120.1(4) ?
C11B C16B C19B . . 122.6(4) ?
C12B C17B Ir1B . . 118.2(3) ?
C12B C17B H17C . . 107.8 ?
Ir1B C17B H17C . . 107.8 ?
C12B C17B H17D . . 107.8 ?
Ir1B C17B H17D . . 107.8 ?
H17C C17B H17D . . 107.1 ?
C14B C18B H18D . . 109.5 ?
C14B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
C14B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
C16B C19B H19D . . 109.5 ?
C16B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C16B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C26B C21B C22B . . 118.8(4) ?
C26B C21B P1B . . 123.5(3) ?
C22B C21B P1B . . 117.3(3) ?
C23B C22B C21B . . 119.3(4) ?
C23B C22B C27B . . 116.6(4) ?
C21B C22B C27B . . 124.0(4) ?
C24B C23B C22B . . 122.6(4) ?
C24B C23B H23B . . 118.7 ?
C22B C23B H23B . . 118.7 ?
C25B C24B C23B . . 117.3(4) ?
C25B C24B C28B . . 121.6(5) ?
C23B C24B C28B . . 121.1(5) ?
C24B C25B C26B . . 123.0(4) ?
C24B C25B H25B . . 118.5 ?
C26B C25B H25B . . 118.5 ?
C25B C26B C21B . . 118.8(4) ?
C25B C26B C29B . . 115.7(4) ?
C21B C26B C29B . . 125.5(4) ?
C22B C27B H27D . . 109.5 ?
C22B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C22B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C24B C28B H28D . . 109.5 ?
C24B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C24B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
C26B C29B H29D . . 109.5 ?
C26B C29B H29E . . 109.5 ?
H29D C29B H29E . . 109.5 ?
C26B C29B H29F . . 109.5 ?
H29D C29B H29F . . 109.5 ?
H29E C29B H29F . . 109.5 ?
C36B C31B C32B . . 114.5(4) ?
C36B C31B B1B . . 125.2(4) ?
C32B C31B B1B . . 119.9(4) ?
F32B C32B C33B . . 116.4(4) ?
F32B C32B C31B . . 120.4(4) ?
C33B C32B C31B . . 123.1(5) ?
F33B C33B C34B . . 120.1(4) ?
F33B C33B C32B . . 120.3(5) ?
C34B C33B C32B . . 119.6(5) ?
F34B C34B C33B . . 120.3(5) ?
F34B C34B C35B . . 119.4(5) ?
C33B C34B C35B . . 120.3(4) ?
F35B C35B C34B . . 120.6(4) ?
F35B C35B C36B . . 120.9(5) ?
C34B C35B C36B . . 118.5(5) ?
F36B C36B C31B . . 120.1(4) ?
F36B C36B C35B . . 115.9(4) ?
C31B C36B C35B . . 124.0(4) ?
C42B C41B C46B . . 113.7(4) ?
C42B C41B B1B . . 120.7(4) ?
C46B C41B B1B . . 125.5(4) ?
F42B C42B C41B . . 120.7(3) ?
F42B C42B C43B . . 115.3(4) ?
C41B C42B C43B . . 124.0(4) ?
F43B C43B C44B . . 120.4(4) ?
F43B C43B C42B . . 120.6(4) ?
C44B C43B C42B . . 119.1(4) ?
F44B C44B C43B . . 120.0(4) ?
F44B C44B C45B . . 120.2(4) ?
C43B C44B C45B . . 119.8(4) ?
F45B C45B C44B . . 120.2(4) ?
F45B C45B C46B . . 120.5(5) ?
C44B C45B C46B . . 119.3(4) ?
F46B C46B C45B . . 116.4(4) ?
F46B C46B C41B . . 119.4(4) ?
C45B C46B C41B . . 124.2(4) ?
C52B C51B C58B . . 120.6(4) ?
C52B C51B Ir1B . . 71.2(2) ?
C58B C51B Ir1B . . 114.2(3) ?
C52B C51B H51B . . 119.7 ?
C58B C51B H51B . . 119.7 ?
Ir1B C51B H51B . . 84.8 ?
C51B C52B C53B . . 124.3(4) ?
C51B C52B Ir1B . . 71.4(2) ?
C53B C52B Ir1B . . 112.2(3) ?
C51B C52B H52B . . 117.8 ?
C53B C52B H52B . . 117.8 ?
Ir1B C52B H52B . . 86.4 ?
C54B C53B C52B . . 115.6(4) ?
C54B C53B H53C . . 108.4 ?
C52B C53B H53C . . 108.4 ?
C54B C53B H53D . . 108.4 ?
C52B C53B H53D . . 108.4 ?
H53C C53B H53D . . 107.4 ?
C53B C54B C55B . . 115.1(4) ?
C53B C54B H54C . . 108.5 ?
C55B C54B H54C . . 108.5 ?
C53B C54B H54D . . 108.5 ?
C55B C54B H54D . . 108.5 ?
H54C C54B H54D . . 107.5 ?
C56B C55B C54B . . 121.6(4) ?
C56B C55B Ir1B . . 71.8(2) ?
C54B C55B Ir1B . . 112.9(3) ?
C56B C55B H55B . . 119.2 ?
C54B C55B H55B . . 119.2 ?
Ir1B C55B H55B . . 85.4 ?
C55B C56B C57B . . 124.6(4) ?
C55B C56B Ir1B . . 72.4(2) ?
C57B C56B Ir1B . . 111.1(3) ?
C55B C56B H56B . . 117.7 ?
C57B C56B H56B . . 117.7 ?
Ir1B C56B H56B . . 86.5 ?
C58B C57B C56B . . 115.2(4) ?
C58B C57B H57C . . 108.5 ?
C56B C57B H57C . . 108.5 ?
C58B C57B H57D . . 108.5 ?
C56B C57B H57D . . 108.5 ?
H57C C57B H57D . . 107.5 ?
C57B C58B C51B . . 114.9(4) ?
C57B C58B H58C . . 108.5 ?
C51B C58B H58C . . 108.5 ?
C57B C58B H58D . . 108.5 ?
C51B C58B H58D . . 108.5 ?
H58C C58B H58D . . 107.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1A C17A . 2.143(4) ?
Ir1A C2A . 2.166(4) ?
Ir1A C56A . 2.196(4) ?
Ir1A C55A . 2.199(4) ?
Ir1A C51A . 2.243(4) ?
Ir1A C52A . 2.256(4) ?
Ir1A P1A . 2.3275(10) ?
Ir1A B1A . 2.463(5) ?
Ir1A H01 . 1.64(4) ?
P1A C11A . 1.804(4) ?
P1A C21A . 1.832(4) ?
P1A C1A . 1.840(4) ?
B1A C2A . 1.545(6) ?
B1A C31A . 1.621(6) ?
B1A C41A . 1.625(6) ?
B1A H01 . 1.56(4) ?
C1A C2A . 1.533(5) ?
C1A H101 . 0.99 ?
C1A H102 . 0.99 ?
C2A H2A . 0.93(4) ?
C11A C12A . 1.399(6) ?
C11A C16A . 1.406(5) ?
C12A C13A . 1.393(5) ?
C12A C17A . 1.521(5) ?
C13A C14A . 1.385(6) ?
C13A H13A . 0.95 ?
C14A C15A . 1.396(6) ?
C14A C18A . 1.510(6) ?
C15A C16A . 1.386(6) ?
C15A H15A . 0.95 ?
C16A C19A . 1.511(6) ?
C17A H17A . 0.99 ?
C17A H17B . 0.99 ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C21A C22A . 1.413(6) ?
C21A C26A . 1.416(6) ?
C22A C23A . 1.398(6) ?
C22A C27A . 1.514(6) ?
C23A C24A . 1.385(7) ?
C23A H23A . 0.95 ?
C24A C25A . 1.374(6) ?
C24A C28A . 1.517(6) ?
C25A C26A . 1.394(6) ?
C25A H25A . 0.95 ?
C26A C29A . 1.515(6) ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C28A H28A . 0.98 ?
C28A H28B . 0.98 ?
C28A H28C . 0.98 ?
C29A H29A . 0.98 ?
C29A H29B . 0.98 ?
C29A H29C . 0.98 ?
C31A C36A . 1.386(6) ?
C31A C32A . 1.392(6) ?
C32A F32A . 1.355(5) ?
C32A C33A . 1.369(6) ?
C33A F33A . 1.349(6) ?
C33A C34A . 1.379(8) ?
C34A F34A . 1.349(5) ?
C34A C35A . 1.368(8) ?
C35A F35A . 1.351(6) ?
C35A C36A . 1.390(6) ?
C36A F36A . 1.354(5) ?
C41A C42A . 1.384(6) ?
C41A C46A . 1.385(6) ?
C42A F42A . 1.356(5) ?
C42A C43A . 1.384(6) ?
C43A F43A . 1.352(6) ?
C43A C44A . 1.362(8) ?
C44A F44A . 1.358(5) ?
C44A C45A . 1.363(8) ?
C45A F45A . 1.350(6) ?
C45A C46A . 1.379(6) ?
C46A F46A . 1.354(6) ?
C51A C52A . 1.383(6) ?
C51A C58A . 1.512(6) ?
C51A H51A . 0.95 ?
C52A C53A . 1.515(6) ?
C52A H52A . 0.95 ?
C53A C54A . 1.530(7) ?
C53A H53A . 0.99 ?
C53A H53B . 0.99 ?
C54A C55A . 1.523(6) ?
C54A H54A . 0.99 ?
C54A H54B . 0.99 ?
C55A C56A . 1.409(6) ?
C55A H55A . 0.95 ?
C56A C57A . 1.525(5) ?
C56A H56A . 0.95 ?
C57A C58A . 1.532(6) ?
C57A H57A . 0.99 ?
C57A H57B . 0.99 ?
C58A H58A . 0.99 ?
C58A H58B . 0.99 ?
Ir1B C17B . 2.146(4) ?
Ir1B C2B . 2.165(4) ?
Ir1B C52B . 2.196(4) ?
Ir1B C51B . 2.198(4) ?
Ir1B C56B . 2.241(4) ?
Ir1B C55B . 2.248(4) ?
Ir1B P1B . 2.3246(10) ?
Ir1B B1B . 2.458(5) ?
Ir1B H02 . 1.59(4) ?
P1B C11B . 1.802(4) ?
P1B C21B . 1.830(4) ?
P1B C1B . 1.838(4) ?
B1B C2B . 1.539(6) ?
B1B C41B . 1.633(6) ?
B1B C31B . 1.634(6) ?
B1B H02 . 1.50(4) ?
C1B C2B . 1.533(5) ?
C1B H111 . 0.99 ?
C1B H112 . 0.99 ?
C2B H2B . 0.96(4) ?
C11B C12B . 1.392(6) ?
C11B C16B . 1.411(5) ?
C12B C13B . 1.394(6) ?
C12B C17B . 1.521(5) ?
C13B C14B . 1.389(6) ?
C13B H13B . 0.95 ?
C14B C15B . 1.398(6) ?
C14B C18B . 1.506(6) ?
C15B C16B . 1.384(6) ?
C15B H15B . 0.95 ?
C16B C19B . 1.517(6) ?
C17B H17C . 0.99 ?
C17B H17D . 0.99 ?
C18B H18D . 0.98 ?
C18B H18E . 0.98 ?
C18B H18F . 0.98 ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C21B C26B . 1.414(6) ?
C21B C22B . 1.417(6) ?
C22B C23B . 1.394(6) ?
C22B C27B . 1.509(6) ?
C23B C24B . 1.388(7) ?
C23B H23B . 0.95 ?
C24B C25B . 1.383(7) ?
C24B C28B . 1.512(6) ?
C25B C26B . 1.400(6) ?
C25B H25B . 0.95 ?
C26B C29B . 1.516(6) ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28B H28D . 0.98 ?
C28B H28E . 0.98 ?
C28B H28F . 0.98 ?
C29B H29D . 0.98 ?
C29B H29E . 0.98 ?
C29B H29F . 0.98 ?
C31B C36B . 1.386(6) ?
C31B C32B . 1.391(6) ?
C32B F32B . 1.346(5) ?
C32B C33B . 1.384(6) ?
C33B F33B . 1.353(6) ?
C33B C34B . 1.368(8) ?
C34B F34B . 1.353(5) ?
C34B C35B . 1.370(8) ?
C35B F35B . 1.344(6) ?
C35B C36B . 1.389(6) ?
C36B F36B . 1.351(5) ?
C41B C42B . 1.381(6) ?
C41B C46B . 1.385(6) ?
C42B F42B . 1.353(5) ?
C42B C43B . 1.390(6) ?
C43B F43B . 1.350(5) ?
C43B C44B . 1.363(7) ?
C44B F44B . 1.353(5) ?
C44B C45B . 1.366(7) ?
C45B F45B . 1.351(5) ?
C45B C46B . 1.380(6) ?
C46B F46B . 1.355(5) ?
C51B C52B . 1.407(6) ?
C51B C58B . 1.522(6) ?
C51B H51B . 0.95 ?
C52B C53B . 1.523(6) ?
C52B H52B . 0.95 ?
C53B C54B . 1.498(7) ?
C53B H53C . 0.99 ?
C53B H53D . 0.99 ?
C54B C55B . 1.516(6) ?
C54B H54C . 0.99 ?
C54B H54D . 0.99 ?
C55B C56B . 1.379(6) ?
C55B H55B . 0.95 ?
C56B C57B . 1.519(6) ?
C56B H56B . 0.95 ?
C57B C58B . 1.509(6) ?
C57B H57C . 0.99 ?
C57B H57D . 0.99 ?
C58B H58C . 0.99 ?
C58B H58D . 0.99 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11A P1A C1A C2A . . . . 129.6(3) ?
C21A P1A C1A C2A . . . . -107.4(3) ?
Ir1A P1A C1A C2A . . . . 21.1(2) ?
P1A C1A C2A B1A . . . . -113.0(4) ?
P1A C1A C2A Ir1A . . . . -23.4(2) ?
C31A B1A C2A C1A . . . . -10.9(7) ?
C41A B1A C2A C1A . . . . -147.3(4) ?
Ir1A B1A C2A C1A . . . . 100.1(4) ?
C31A B1A C2A Ir1A . . . . -111.0(4) ?
C41A B1A C2A Ir1A . . . . 112.6(3) ?
C21A P1A C11A C12A . . . . 147.7(3) ?
C1A P1A C11A C12A . . . . -85.1(3) ?
Ir1A P1A C11A C12A . . . . 8.2(3) ?
C21A P1A C11A C16A . . . . -36.0(4) ?
C1A P1A C11A C16A . . . . 91.2(4) ?
Ir1A P1A C11A C16A . . . . -175.5(3) ?
C16A C11A C12A C13A . . . . 6.1(6) ?
P1A C11A C12A C13A . . . . -177.2(3) ?
C16A C11A C12A C17A . . . . -168.7(4) ?
P1A C11A C12A C17A . . . . 8.0(5) ?
C11A C12A C13A C14A . . . . -2.7(6) ?
C17A C12A C13A C14A . . . . 172.1(4) ?
C12A C13A C14A C15A . . . . -1.8(6) ?
C12A C13A C14A C18A . . . . -179.8(4) ?
C13A C14A C15A C16A . . . . 3.0(6) ?
C18A C14A C15A C16A . . . . -179.0(4) ?
C14A C15A C16A C11A . . . . 0.3(6) ?
C14A C15A C16A C19A . . . . -179.7(4) ?
C12A C11A C16A C15A . . . . -4.9(6) ?
P1A C11A C16A C15A . . . . 179.1(3) ?
C12A C11A C16A C19A . . . . 175.1(4) ?
P1A C11A C16A C19A . . . . -1.0(6) ?
C13A C12A C17A Ir1A . . . . 162.1(3) ?
C11A C12A C17A Ir1A . . . . -23.2(5) ?
C11A P1A C21A C22A . . . . -45.0(4) ?
C1A P1A C21A C22A . . . . -165.0(3) ?
Ir1A P1A C21A C22A . . . . 86.6(3) ?
C11A P1A C21A C26A . . . . 136.6(3) ?
C1A P1A C21A C26A . . . . 16.6(4) ?
Ir1A P1A C21A C26A . . . . -91.8(4) ?
C26A C21A C22A C23A . . . . -5.1(6) ?
P1A C21A C22A C23A . . . . 176.4(3) ?
C26A C21A C22A C27A . . . . 173.4(4) ?
P1A C21A C22A C27A . . . . -5.1(5) ?
C21A C22A C23A C24A . . . . 1.3(6) ?
C27A C22A C23A C24A . . . . -177.3(4) ?
C22A C23A C24A C25A . . . . 2.4(6) ?
C22A C23A C24A C28A . . . . 179.5(4) ?
C23A C24A C25A C26A . . . . -2.3(6) ?
C28A C24A C25A C26A . . . . -179.3(4) ?
C24A C25A C26A C21A . . . . -1.5(6) ?
C24A C25A C26A C29A . . . . 175.9(4) ?
C22A C21A C26A C25A . . . . 5.2(6) ?
P1A C21A C26A C25A . . . . -176.4(3) ?
C22A C21A C26A C29A . . . . -172.0(4) ?
P1A C21A C26A C29A . . . . 6.4(6) ?
C2A B1A C31A C36A . . . . 142.2(4) ?
C41A B1A C31A C36A . . . . -79.6(5) ?
Ir1A B1A C31A C36A . . . . 70.2(5) ?
C2A B1A C31A C32A . . . . -46.0(6) ?
C41A B1A C31A C32A . . . . 92.2(5) ?
Ir1A B1A C31A C32A . . . . -118.0(4) ?
C36A C31A C32A F32A . . . . 178.1(4) ?
B1A C31A C32A F32A . . . . 5.4(6) ?
C36A C31A C32A C33A . . . . -0.3(6) ?
B1A C31A C32A C33A . . . . -173.0(4) ?
F32A C32A C33A F33A . . . . 1.8(6) ?
C31A C32A C33A F33A . . . . -179.7(4) ?
F32A C32A C33A C34A . . . . -178.2(4) ?
C31A C32A C33A C34A . . . . 0.3(7) ?
F33A C33A C34A F34A . . . . -0.3(8) ?
C32A C33A C34A F34A . . . . 179.7(4) ?
F33A C33A C34A C35A . . . . -179.3(5) ?
C32A C33A C34A C35A . . . . 0.7(8) ?
F34A C34A C35A F35A . . . . -0.9(8) ?
C33A C34A C35A F35A . . . . 178.1(5) ?
F34A C34A C35A C36A . . . . 179.5(5) ?
C33A C34A C35A C36A . . . . -1.5(8) ?
C32A C31A C36A F36A . . . . -179.9(4) ?
B1A C31A C36A F36A . . . . -7.6(6) ?
C32A C31A C36A C35A . . . . -0.5(6) ?
B1A C31A C36A C35A . . . . 171.8(4) ?
F35A C35A C36A F36A . . . . 1.3(7) ?
C34A C35A C36A F36A . . . . -179.2(4) ?
F35A C35A C36A C31A . . . . -178.1(4) ?
C34A C35A C36A C31A . . . . 1.4(8) ?
C2A B1A C41A C42A . . . . 48.0(5) ?
C31A B1A C41A C42A . . . . -93.0(5) ?
Ir1A B1A C41A C42A . . . . 117.0(4) ?
C2A B1A C41A C46A . . . . -134.2(4) ?
C31A B1A C41A C46A . . . . 84.9(5) ?
Ir1A B1A C41A C46A . . . . -65.1(5) ?
C46A C41A C42A F42A . . . . -179.1(4) ?
B1A C41A C42A F42A . . . . -1.0(6) ?
C46A C41A C42A C43A . . . . -0.4(6) ?
B1A C41A C42A C43A . . . . 177.7(4) ?
F42A C42A C43A F43A . . . . -0.7(6) ?
C41A C42A C43A F43A . . . . -179.5(4) ?
F42A C42A C43A C44A . . . . 179.9(4) ?
C41A C42A C43A C44A . . . . 1.1(6) ?
F43A C43A C44A F44A . . . . 0.3(6) ?
C42A C43A C44A F44A . . . . 179.6(4) ?
F43A C43A C44A C45A . . . . 179.4(4) ?
C42A C43A C44A C45A . . . . -1.2(7) ?
F44A C44A C45A F45A . . . . -0.9(7) ?
C43A C44A C45A F45A . . . . 179.9(4) ?
F44A C44A C45A C46A . . . . 179.7(4) ?
C43A C44A C45A C46A . . . . 0.6(7) ?
F45A C45A C46A F46A . . . . 0.6(7) ?
C44A C45A C46A F46A . . . . 179.9(4) ?
F45A C45A C46A C41A . . . . -179.2(4) ?
C44A C45A C46A C41A . . . . 0.2(7) ?
C42A C41A C46A F46A . . . . 180.0(4) ?
B1A C41A C46A F46A . . . . 2.1(7) ?
C42A C41A C46A C45A . . . . -0.3(6) ?
B1A C41A C46A C45A . . . . -178.2(4) ?
C58A C51A C52A C53A . . . . 3.0(6) ?
Ir1A C51A C52A C53A . . . . 106.4(4) ?
C58A C51A C52A Ir1A . . . . -103.4(4) ?
C51A C52A C53A C54A . . . . -89.7(5) ?
Ir1A C52A C53A C54A . . . . -7.7(5) ?
C52A C53A C54A C55A . . . . 24.3(6) ?
C53A C54A C55A C56A . . . . 52.4(7) ?
C53A C54A C55A Ir1A . . . . -29.3(5) ?
C54A C55A C56A C57A . . . . 3.3(7) ?
Ir1A C55A C56A C57A . . . . 107.8(4) ?
C54A C55A C56A Ir1A . . . . -104.5(4) ?
C55A C56A C57A C58A . . . . -90.1(5) ?
Ir1A C56A C57A C58A . . . . -8.0(5) ?
C52A C51A C58A C57A . . . . 52.2(5) ?
Ir1A C51A C58A C57A . . . . -30.3(4) ?
C56A C57A C58A C51A . . . . 25.7(5) ?
C11B P1B C1B C2B . . . . -129.6(3) ?
C21B P1B C1B C2B . . . . 105.6(3) ?
Ir1B P1B C1B C2B . . . . -21.1(2) ?
P1B C1B C2B B1B . . . . 112.9(4) ?
P1B C1B C2B Ir1B . . . . 23.4(2) ?
C41B B1B C2B C1B . . . . 146.8(4) ?
C31B B1B C2B C1B . . . . 10.4(7) ?
Ir1B B1B C2B C1B . . . . -99.8(4) ?
C41B B1B C2B Ir1B . . . . -113.3(3) ?
C31B B1B C2B Ir1B . . . . 110.2(4) ?
C21B P1B C11B C12B . . . . -145.2(3) ?
C1B P1B C11B C12B . . . . 85.7(3) ?
Ir1B P1B C11B C12B . . . . -7.4(3) ?
C21B P1B C11B C16B . . . . 38.0(4) ?
C1B P1B C11B C16B . . . . -91.1(4) ?
Ir1B P1B C11B C16B . . . . 175.7(3) ?
C16B C11B C12B C13B . . . . -6.7(6) ?
P1B C11B C12B C13B . . . . 176.2(3) ?
C16B C11B C12B C17B . . . . 168.2(4) ?
P1B C11B C12B C17B . . . . -8.9(5) ?
C11B C12B C13B C14B . . . . 3.4(6) ?
C17B C12B C13B C14B . . . . -171.4(4) ?
C12B C13B C14B C15B . . . . 1.6(6) ?
C12B C13B C14B C18B . . . . 179.9(4) ?
C13B C14B C15B C16B . . . . -3.7(6) ?
C18B C14B C15B C16B . . . . 178.0(4) ?
C14B C15B C16B C11B . . . . 0.6(6) ?
C14B C15B C16B C19B . . . . 179.8(4) ?
C12B C11B C16B C15B . . . . 4.7(6) ?
P1B C11B C16B C15B . . . . -178.8(3) ?
C12B C11B C16B C19B . . . . -174.4(4) ?
P1B C11B C16B C19B . . . . 2.1(6) ?
C11B C12B C17B Ir1B . . . . 23.9(5) ?
C13B C12B C17B Ir1B . . . . -161.3(3) ?
C11B P1B C21B C26B . . . . -141.6(3) ?
C1B P1B C21B C26B . . . . -20.3(4) ?
Ir1B P1B C21B C26B . . . . 87.6(4) ?
C11B P1B C21B C22B . . . . 45.1(4) ?
C1B P1B C21B C22B . . . . 166.4(3) ?
Ir1B P1B C21B C22B . . . . -85.7(3) ?
C26B C21B C22B C23B . . . . 2.9(6) ?
P1B C21B C22B C23B . . . . 176.5(3) ?
C26B C21B C22B C27B . . . . -174.7(4) ?
P1B C21B C22B C27B . . . . -1.0(5) ?
C21B C22B C23B C24B . . . . -1.1(6) ?
C27B C22B C23B C24B . . . . 176.6(4) ?
C22B C23B C24B C25B . . . . -0.7(7) ?
C22B C23B C24B C28B . . . . -178.2(4) ?
C23B C24B C25B C26B . . . . 0.7(7) ?
C28B C24B C25B C26B . . . . 178.2(4) ?
C24B C25B C26B C21B . . . . 1.1(7) ?
C24B C25B C26B C29B . . . . -176.6(4) ?
C22B C21B C26B C25B . . . . -2.9(6) ?
P1B C21B C26B C25B . . . . -176.1(3) ?
C22B C21B C26B C29B . . . . 174.6(4) ?
P1B C21B C26B C29B . . . . 1.4(6) ?
C2B B1B C31B C36B . . . . -140.6(4) ?
C41B B1B C31B C36B . . . . 81.0(5) ?
Ir1B B1B C31B C36B . . . . -68.3(5) ?
C2B B1B C31B C32B . . . . 47.9(6) ?
C41B B1B C31B C32B . . . . -90.5(5) ?
Ir1B B1B C31B C32B . . . . 120.2(4) ?
C36B C31B C32B F32B . . . . -178.8(4) ?
B1B C31B C32B F32B . . . . -6.5(6) ?
C36B C31B C32B C33B . . . . -0.4(6) ?
B1B C31B C32B C33B . . . . 171.9(4) ?
F32B C32B C33B F33B . . . . -2.1(6) ?
C31B C32B C33B F33B . . . . 179.4(4) ?
F32B C32B C33B C34B . . . . 178.3(4) ?
C31B C32B C33B C34B . . . . -0.1(7) ?
F33B C33B C34B F34B . . . . 0.7(8) ?
C32B C33B C34B F34B . . . . -179.7(4) ?
F33B C33B C34B C35B . . . . -179.5(5) ?
C32B C33B C34B C35B . . . . 0.0(8) ?
F34B C34B C35B F35B . . . . 0.8(8) ?
C33B C34B C35B F35B . . . . -178.9(5) ?
F34B C34B C35B C36B . . . . -179.7(4) ?
C33B C34B C35B C36B . . . . 0.6(8) ?
C32B C31B C36B F36B . . . . -179.4(4) ?
B1B C31B C36B F36B . . . . 8.7(6) ?
C32B C31B C36B C35B . . . . 1.1(6) ?
B1B C31B C36B C35B . . . . -170.8(4) ?
F35B C35B C36B F36B . . . . -1.2(6) ?
C34B C35B C36B F36B . . . . 179.3(4) ?
F35B C35B C36B C31B . . . . 178.3(4) ?
C34B C35B C36B C31B . . . . -1.2(7) ?
C2B B1B C41B C42B . . . . -45.0(5) ?
C31B B1B C41B C42B . . . . 96.5(4) ?
Ir1B B1B C41B C42B . . . . -114.3(4) ?
C2B B1B C41B C46B . . . . 137.8(4) ?
C31B B1B C41B C46B . . . . -80.7(5) ?
Ir1B B1B C41B C46B . . . . 68.5(5) ?
C46B C41B C42B F42B . . . . 179.3(4) ?
B1B C41B C42B F42B . . . . 1.8(6) ?
C46B C41B C42B C43B . . . . 0.6(6) ?
B1B C41B C42B C43B . . . . -176.9(4) ?
F42B C42B C43B F43B . . . . 0.9(5) ?
C41B C42B C43B F43B . . . . 179.7(4) ?
F42B C42B C43B C44B . . . . -179.5(3) ?
C41B C42B C43B C44B . . . . -0.7(6) ?
F43B C43B C44B F44B . . . . -0.5(6) ?
C42B C43B C44B F44B . . . . 179.9(3) ?
F43B C43B C44B C45B . . . . 179.5(4) ?
C42B C43B C44B C45B . . . . 0.0(6) ?
F44B C44B C45B F45B . . . . 0.9(6) ?
C43B C44B C45B F45B . . . . -179.2(4) ?
F44B C44B C45B C46B . . . . -179.1(4) ?
C43B C44B C45B C46B . . . . 0.8(7) ?
F45B C45B C46B F46B . . . . 0.6(6) ?
C44B C45B C46B F46B . . . . -179.4(4) ?
F45B C45B C46B C41B . . . . 179.0(4) ?
C44B C45B C46B C41B . . . . -1.0(7) ?
C42B C41B C46B F46B . . . . 178.7(4) ?
B1B C41B C46B F46B . . . . -4.0(6) ?
C42B C41B C46B C45B . . . . 0.2(6) ?
B1B C41B C46B C45B . . . . 177.6(4) ?
C58B C51B C52B C53B . . . . -3.0(6) ?
Ir1B C51B C52B C53B . . . . 104.6(4) ?
C58B C51B C52B Ir1B . . . . -107.6(4) ?
C51B C52B C53B C54B . . . . -56.4(7) ?
Ir1B C52B C53B C54B . . . . 25.6(6) ?
C52B C53B C54B C55B . . . . -19.1(7) ?
C53B C54B C55B C56B . . . . 85.5(6) ?
C53B C54B C55B Ir1B . . . . 3.4(6) ?
C54B C55B C56B C57B . . . . -2.4(6) ?
Ir1B C55B C56B C57B . . . . 103.8(4) ?
C54B C55B C56B Ir1B . . . . -106.2(4) ?
C55B C56B C57B C58B . . . . -57.0(6) ?
Ir1B C56B C57B C58B . . . . 25.7(5) ?
C56B C57B C58B C51B . . . . -19.8(6) ?
C52B C51B C58B C57B . . . . 85.6(5) ?
Ir1B C51B C58B C57B . . . . 3.8(5) ?
