#------------------------------------------------------------------------------
#$Date: 2020-10-06 04:25:19 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559268.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_1559268
loop_
_publ_author_name
'Cao, Yihan'
'Shih, Wei-Chun'
'Bhuvanesh, Nattamai'
'Ozerov, Oleg V.'
_publ_section_title
;
 Reversible Addition of Ethylene to a Pincer-Based Boryl-Iridium Unit with
 the Formation of a Bridging Ethylidene
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04748A
_journal_year                    2020
_chemical_formula_sum            'C28 H40 B Ir O2 P2'
_chemical_formula_weight         673.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-27 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.457(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.987(6)
_cell_length_b                   15.646(10)
_cell_length_c                   18.337(11)
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58.957
_cell_measurement_theta_min      4.395
_cell_volume                     2834(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31868
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.510
_diffrn_reflns_theta_min         1.719
_exptl_absorpt_coefficient_mu    4.846
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.635
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         7409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0325
_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)+(0.0601P)²+5.8876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6533
_reflns_number_total             7409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04748a2.cif
_cod_data_source_block           wcs826b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559268
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.402
_shelx_estimated_absorpt_t_max   0.794
_shelxl_version_number           2014-1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.83139(2) 0.66007(2) 0.89509(2) 0.01642(6) Uani 1 1 d . . . . .
B1 B 0.7790(4) 0.7441(3) 0.7801(2) 0.0204(8) Uani 1 1 d . . . . .
P1 P 0.83906(11) 0.80174(7) 0.93637(5) 0.0251(2) Uani 1 1 d . . . . .
P2 P 0.68625(10) 0.56520(7) 0.82092(5) 0.0239(2) Uani 1 1 d . . . . .
C2 C 1.0048(4) 0.6053(3) 0.9212(2) 0.0275(8) Uani 1 1 d . . . . .
O1 O 0.7163(4) 0.6205(2) 1.03520(17) 0.0422(8) Uani 1 1 d . . . . .
O2 O 1.1057(4) 0.5725(3) 0.9394(2) 0.0496(9) Uani 1 1 d . . . . .
C1 C 0.7548(4) 0.6355(3) 0.9799(2) 0.0265(8) Uani 1 1 d . . . . .
C3 C 0.9079(4) 0.6900(3) 0.7878(2) 0.0220(7) Uani 1 1 d . . . . .
H3 H 0.8963 0.6398 0.7537 0.026 Uiso 1 1 calc R U . . .
C4 C 1.0501(4) 0.7269(3) 0.7930(2) 0.0300(8) Uani 1 1 d . . . . .
H4A H 1.0714 0.7374 0.7433 0.045 Uiso 1 1 calc R U . . .
H4B H 1.1155 0.6863 0.8186 0.045 Uiso 1 1 calc R U . . .
H4C H 1.0550 0.7808 0.8205 0.045 Uiso 1 1 calc R U . . .
C5 C 0.8045(4) 0.8451(2) 0.7919(2) 0.0211(7) Uani 1 1 d . . . . .
C7 C 0.8876(5) 0.9629(3) 0.8740(2) 0.0350(10) Uani 1 1 d . . . . .
H7 H 0.9154 0.9833 0.9227 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8461(4) 0.8779(3) 0.8624(2) 0.0234(7) Uani 1 1 d . . . . .
C8 C 0.8881(5) 1.0173(3) 0.8146(3) 0.0381(10) Uani 1 1 d . . . . .
H8 H 0.9185 1.0746 0.8221 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6463(4) 0.7076(2) 0.73099(19) 0.0206(7) Uani 1 1 d . . . . .
C10 C 0.8041(5) 0.9025(3) 0.7326(2) 0.0300(9) Uani 1 1 d . . . . .
H10 H 0.7760 0.8828 0.6837 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8436(5) 0.9873(3) 0.7437(3) 0.0355(10) Uani 1 1 d . . . . .
H9 H 0.8402 1.0249 0.7028 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6016(4) 0.6232(2) 0.74075(19) 0.0213(7) Uani 1 1 d . . . . .
C16 C 0.5733(4) 0.7540(3) 0.6722(2) 0.0282(8) Uani 1 1 d . . . . .
H16 H 0.5982 0.8114 0.6642 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4652(5) 0.7175(3) 0.6253(3) 0.0369(10) Uani 1 1 d . . . . .
H15 H 0.4192 0.7500 0.5856 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4251(5) 0.6352(3) 0.6363(3) 0.0352(10) Uani 1 1 d . . . . .
H14 H 0.3516 0.6108 0.6043 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4924(4) 0.5876(3) 0.6942(2) 0.0267(8) Uani 1 1 d . . . . .
H13 H 0.4642 0.5308 0.7023 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6892(8) 0.8360(3) 0.9779(3) 0.0520(17) Uani 1 1 d . . . . .
H17 H 0.6735 0.7915 1.0149 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7063(10) 0.9213(4) 1.0189(4) 0.089(3) Uani 1 1 d . . . . .
H18A H 0.7207 0.9669 0.9842 0.134 Uiso 1 1 calc R U . . .
H18B H 0.7846 0.9181 1.0578 0.134 Uiso 1 1 calc R U . . .
H18C H 0.6246 0.9336 1.0408 0.134 Uiso 1 1 calc R U . . .
C19 C 0.5644(7) 0.8365(5) 0.9187(5) 0.073(2) Uani 1 1 d . . . . .
H19A H 0.5702 0.8846 0.8851 0.110 Uiso 1 1 calc R U . . .
H19B H 0.4828 0.8422 0.9420 0.110 Uiso 1 1 calc R U . . .
H19C H 0.5604 0.7828 0.8908 0.110 Uiso 1 1 calc R U . . .
C20 C 0.9867(8) 0.8289(3) 1.0076(3) 0.0537(17) Uani 1 1 d . . . . .
H20 H 0.9763 0.8898 1.0223 0.064 Uiso 1 1 calc R U . . .
C21 C 0.9846(9) 0.7738(4) 1.0759(3) 0.075(2) Uani 1 1 d . . . . .
H21A H 0.8987 0.7822 1.0948 0.113 Uiso 1 1 calc R U . . .
H21B H 1.0598 0.7902 1.1138 0.113 Uiso 1 1 calc R U . . .
H21C H 0.9938 0.7135 1.0630 0.113 Uiso 1 1 calc R U . . .
C22 C 1.1218(7) 0.8214(4) 0.9770(4) 0.0650(19) Uani 1 1 d . . . . .
H22A H 1.1341 0.7625 0.9611 0.097 Uiso 1 1 calc R U . . .
H22B H 1.1965 0.8371 1.0155 0.097 Uiso 1 1 calc R U . . .
H22C H 1.1208 0.8600 0.9348 0.097 Uiso 1 1 calc R U . . .
C23 C 0.5443(4) 0.5158(3) 0.8588(2) 0.0329(9) Uani 1 1 d . . . . .
H23 H 0.4918 0.4818 0.8181 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4511(5) 0.5841(4) 0.8794(3) 0.0428(11) Uani 1 1 d . . . . .
H24A H 0.4202 0.6197 0.8363 0.064 Uiso 1 1 calc R U . . .
H24B H 0.4995 0.6197 0.9187 0.064 Uiso 1 1 calc R U . . .
H24C H 0.3728 0.5574 0.8968 0.064 Uiso 1 1 calc R U . . .
C25 C 0.5883(5) 0.4537(3) 0.9224(3) 0.0413(11) Uani 1 1 d . . . . .
H25A H 0.6410 0.4070 0.9051 0.062 Uiso 1 1 calc R U . . .
H25B H 0.5080 0.4303 0.9401 0.062 Uiso 1 1 calc R U . . .
H25C H 0.6440 0.4841 0.9627 0.062 Uiso 1 1 calc R U . . .
C26 C 0.7785(5) 0.4728(3) 0.7809(2) 0.0328(9) Uani 1 1 d . . . . .
H26 H 0.8472 0.5005 0.7540 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8597(6) 0.4180(4) 0.8403(3) 0.0469(12) Uani 1 1 d . . . . .
H27A H 0.9151 0.3772 0.8173 0.070 Uiso 1 1 calc R U . . .
H27B H 0.7976 0.3868 0.8674 0.070 Uiso 1 1 calc R U . . .
H27C H 0.9185 0.4547 0.8745 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6937(7) 0.4181(4) 0.7244(4) 0.0604(16) Uani 1 1 d . . . . .
H28A H 0.6509 0.4541 0.6839 0.091 Uiso 1 1 calc R U . . .
H28B H 0.6237 0.3890 0.7474 0.091 Uiso 1 1 calc R U . . .
H28C H 0.7514 0.3754 0.7052 0.091 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C2 99.44(18) . . ?
C1 Ir1 C3 175.68(16) . . ?
C2 Ir1 C3 84.37(16) . . ?
C1 Ir1 P1 85.64(14) . . ?
C2 Ir1 P1 110.81(14) . . ?
C3 Ir1 P1 94.92(11) . . ?
C1 Ir1 P2 93.33(13) . . ?
C2 Ir1 P2 108.45(14) . . ?
C3 Ir1 P2 83.50(11) . . ?
P1 Ir1 P2 140.36(4) . . ?
C1 Ir1 B1 139.15(17) . . ?
C2 Ir1 B1 121.15(16) . . ?
C3 Ir1 B1 37.34(14) . . ?
P1 Ir1 B1 76.41(11) . . ?
P2 Ir1 B1 78.96(10) . . ?
C3 B1 C11 118.2(3) . . ?
C3 B1 C5 114.6(3) . . ?
C11 B1 C5 121.9(3) . . ?
C3 B1 Ir1 63.74(19) . . ?
C11 B1 Ir1 110.2(2) . . ?
C5 B1 Ir1 113.4(2) . . ?
C6 P1 C17 103.9(2) . . ?
C6 P1 C20 105.0(2) . . ?
C17 P1 C20 104.4(3) . . ?
C6 P1 Ir1 112.55(14) . . ?
C17 P1 Ir1 114.6(2) . . ?
C20 P1 Ir1 115.23(18) . . ?
C12 P2 C23 102.8(2) . . ?
C12 P2 C26 104.98(19) . . ?
C23 P2 C26 105.6(2) . . ?
C12 P2 Ir1 108.88(13) . . ?
C23 P2 Ir1 119.28(15) . . ?
C26 P2 Ir1 113.93(15) . . ?
O2 C2 Ir1 177.2(4) . . ?
O1 C1 Ir1 175.3(4) . . ?
C4 C3 B1 124.1(4) . . ?
C4 C3 Ir1 117.1(3) . . ?
B1 C3 Ir1 78.9(2) . . ?
C4 C3 H3 111.0 . . ?
B1 C3 H3 111.0 . . ?
Ir1 C3 H3 111.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 116.5(3) . . ?
C6 C5 B1 120.3(3) . . ?
C10 C5 B1 122.7(3) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C5 C6 C7 122.1(4) . . ?
C5 C6 P1 114.3(3) . . ?
C7 C6 P1 123.6(3) . . ?
C7 C8 C9 119.3(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C16 C11 C12 116.1(3) . . ?
C16 C11 B1 122.8(3) . . ?
C12 C11 B1 121.0(3) . . ?
C9 C10 C5 121.7(4) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 P2 121.4(3) . . ?
C11 C12 P2 116.7(3) . . ?
C15 C16 C11 121.7(4) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C19 C17 C18 111.4(6) . . ?
C19 C17 P1 109.4(4) . . ?
C18 C17 P1 114.5(5) . . ?
C19 C17 H17 107.0 . . ?
C18 C17 H17 107.0 . . ?
P1 C17 H17 107.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 112.1(6) . . ?
C21 C20 P1 109.9(5) . . ?
C22 C20 P1 111.8(4) . . ?
C21 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
P1 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 112.2(4) . . ?
C24 C23 P2 109.7(3) . . ?
C25 C23 P2 113.8(3) . . ?
C24 C23 H23 106.9 . . ?
C25 C23 H23 106.9 . . ?
P2 C23 H23 106.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 111.0(4) . . ?
C28 C26 P2 116.0(4) . . ?
C27 C26 P2 112.7(3) . . ?
C28 C26 H26 105.4 . . ?
C27 C26 H26 105.4 . . ?
P2 C26 H26 105.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 1.872(4) . ?
Ir1 C2 1.929(4) . ?
Ir1 C3 2.261(4) . ?
Ir1 P1 2.3399(17) . ?
Ir1 P2 2.3611(13) . ?
Ir1 B1 2.475(4) . ?
B1 C3 1.530(6) . ?
B1 C11 1.595(5) . ?
B1 C5 1.609(6) . ?
P1 C6 1.814(4) . ?
P1 C17 1.856(6) . ?
P1 C20 1.869(6) . ?
P2 C12 1.826(4) . ?
P2 C23 1.837(4) . ?
P2 C26 1.918(4) . ?
C2 O2 1.136(5) . ?
O1 C1 1.159(5) . ?
C3 C4 1.523(5) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.397(5) . ?
C5 C10 1.411(5) . ?
C7 C8 1.383(6) . ?
C7 C6 1.400(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(7) . ?
C8 H8 0.9500 . ?
C11 C16 1.410(5) . ?
C11 C12 1.414(5) . ?
C10 C9 1.390(6) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C12 C13 1.398(5) . ?
C16 C15 1.399(6) . ?
C16 H16 0.9500 . ?
C15 C14 1.373(7) . ?
C15 H15 0.9500 . ?
C14 C13 1.387(6) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C17 C19 1.528(11) . ?
C17 C18 1.528(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.524(8) . ?
C20 C22 1.540(11) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.501(7) . ?
C23 C25 1.532(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.505(7) . ?
C26 C27 1.523(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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
C11 B1 C3 C4 144.7(4) . . . . ?
C5 B1 C3 C4 -10.2(5) . . . . ?
Ir1 B1 C3 C4 -115.4(4) . . . . ?
C11 B1 C3 Ir1 -99.9(3) . . . . ?
C5 B1 C3 Ir1 105.2(3) . . . . ?
C3 B1 C5 C6 -73.4(5) . . . . ?
C11 B1 C5 C6 132.7(4) . . . . ?
Ir1 B1 C5 C6 -2.8(5) . . . . ?
C3 B1 C5 C10 98.0(4) . . . . ?
C11 B1 C5 C10 -55.9(5) . . . . ?
Ir1 B1 C5 C10 168.6(3) . . . . ?
C10 C5 C6 C7 -1.1(6) . . . . ?
B1 C5 C6 C7 170.8(4) . . . . ?
C10 C5 C6 P1 178.1(3) . . . . ?
B1 C5 C6 P1 -10.0(5) . . . . ?
C8 C7 C6 C5 0.0(7) . . . . ?
C8 C7 C6 P1 -179.0(4) . . . . ?
C17 P1 C6 C5 -105.7(4) . . . . ?
C20 P1 C6 C5 144.9(4) . . . . ?
Ir1 P1 C6 C5 18.8(3) . . . . ?
C17 P1 C6 C7 73.4(5) . . . . ?
C20 P1 C6 C7 -36.0(5) . . . . ?
Ir1 P1 C6 C7 -162.1(3) . . . . ?
C6 C7 C8 C9 1.8(8) . . . . ?
C3 B1 C11 C16 -125.7(4) . . . . ?
C5 B1 C11 C16 27.2(6) . . . . ?
Ir1 B1 C11 C16 164.0(3) . . . . ?
C3 B1 C11 C12 49.1(5) . . . . ?
C5 B1 C11 C12 -157.9(4) . . . . ?
Ir1 B1 C11 C12 -21.1(4) . . . . ?
C6 C5 C10 C9 0.3(6) . . . . ?
B1 C5 C10 C9 -171.4(4) . . . . ?
C5 C10 C9 C8 1.5(7) . . . . ?
C7 C8 C9 C10 -2.5(8) . . . . ?
C16 C11 C12 C13 0.7(6) . . . . ?
B1 C11 C12 C13 -174.5(4) . . . . ?
C16 C11 C12 P2 -175.3(3) . . . . ?
B1 C11 C12 P2 9.5(5) . . . . ?
C23 P2 C12 C13 -41.0(4) . . . . ?
C26 P2 C12 C13 69.2(4) . . . . ?
Ir1 P2 C12 C13 -168.5(3) . . . . ?
C23 P2 C12 C11 135.0(3) . . . . ?
C26 P2 C12 C11 -114.7(3) . . . . ?
Ir1 P2 C12 C11 7.6(3) . . . . ?
C12 C11 C16 C15 -1.5(6) . . . . ?
B1 C11 C16 C15 173.6(4) . . . . ?
C11 C16 C15 C14 1.3(8) . . . . ?
C16 C15 C14 C13 -0.1(8) . . . . ?
C15 C14 C13 C12 -0.7(7) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
P2 C12 C13 C14 176.2(4) . . . . ?
C6 P1 C17 C19 57.1(4) . . . . ?
C20 P1 C17 C19 167.0(4) . . . . ?
Ir1 P1 C17 C19 -66.1(4) . . . . ?
C6 P1 C17 C18 -68.8(5) . . . . ?
C20 P1 C17 C18 41.1(5) . . . . ?
Ir1 P1 C17 C18 168.0(4) . . . . ?
C6 P1 C20 C21 175.1(5) . . . . ?
C17 P1 C20 C21 66.1(5) . . . . ?
Ir1 P1 C20 C21 -60.5(6) . . . . ?
C6 P1 C20 C22 -59.8(4) . . . . ?
C17 P1 C20 C22 -168.7(4) . . . . ?
Ir1 P1 C20 C22 64.7(4) . . . . ?
C12 P2 C23 C24 -60.2(3) . . . . ?
C26 P2 C23 C24 -170.0(3) . . . . ?
Ir1 P2 C23 C24 60.3(4) . . . . ?
C12 P2 C23 C25 173.1(3) . . . . ?
C26 P2 C23 C25 63.4(4) . . . . ?
Ir1 P2 C23 C25 -66.4(4) . . . . ?
