#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714173.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_7714173
loop_
_publ_author_name
'Paskaruk, Katia M.'
'Emslie, David J. H.'
'Britten, James F.'
_publ_section_title
;
 A comparison of the coordination behaviour of
 R₂PCH₂BMe₂ (R = Me vs. Ph)
 ambiphilic ligands with late transition metals.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02538a
_journal_year                    2023
_chemical_formula_moiety         'C23 H30 B Cl Ir P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C23.5 H31 B Cl2 Ir P'
_chemical_formula_weight         618.36
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                100.6110(10)
_cell_angle_beta                 91.7980(10)
_cell_angle_gamma                101.3920(10)
_cell_formula_units_Z            4
_cell_length_a                   11.1508(3)
_cell_length_b                   11.6995(3)
_cell_length_c                   19.2461(5)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.16
_cell_volume                     2413.28(11)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            100746
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.544
_diffrn_reflns_theta_min         1.079
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.828
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0808 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.8131.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.835
_refine_diff_density_min         -2.506
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         15958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0432
_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)+(0.0355P)²+8.8323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12115
_reflns_number_total             15958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02538a3.cif
_cod_data_source_block           IrcodClPhPB_05DCM
_cod_depositor_comments
;

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C47 H62 B2 Cl4 Ir2 P2'
_cod_original_formula_weight         1236.72
_cod_original_formula_moiety         '2(C23 H30 B Cl Ir P), C H2 Cl2'
_cod_original_formula_units_Z            2
_cod_database_code               7714173
_shelx_shelxl_version_number     2018/3
_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_max   0.944
_shelx_estimated_absorpt_t_min   0.389
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C20(H20), C21(H21), C39(H39), C40(H40), C43(H43), C44(H44)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C18(H18B,H18A), C19(H19A,H19B), C22(H22A,H22B), C23(H23A,
 H23B), C36(H36A,H36B), C41(H41A,H41B), C42(H42A,H42B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 1.04212(2) 0.42153(2) 0.83579(2) 0.01338(5) Uani 1 1 d . . . . .
Cl1 Cl 1.23010(11) 0.52610(11) 0.89612(7) 0.0191(2) Uani 1 1 d . . . . .
P1 P 0.97932(11) 0.59966(11) 0.85654(7) 0.0143(2) Uani 1 1 d . . . . .
C1 C 0.8166(5) 0.5883(4) 0.8723(3) 0.0188(10) Uani 1 1 d . . . . .
C2 C 0.7305(5) 0.5862(5) 0.8173(3) 0.0243(11) Uani 1 1 d . . . . .
H2 H 0.756865 0.596138 0.771893 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6063(5) 0.5696(6) 0.8290(4) 0.0336(14) Uani 1 1 d . . . . .
H3 H 0.548100 0.568139 0.791576 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5672(5) 0.5551(6) 0.8946(4) 0.0381(16) Uani 1 1 d . . . . .
H4 H 0.482421 0.545045 0.902536 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6516(6) 0.5554(7) 0.9489(4) 0.0431(18) Uani 1 1 d . . . . .
H5 H 0.624604 0.544376 0.993979 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7763(5) 0.5718(6) 0.9376(3) 0.0308(13) Uani 1 1 d . . . . .
H6 H 0.833853 0.571590 0.975012 0.037 Uiso 1 1 calc R U . . .
C7 C 0.9953(5) 0.6829(4) 0.7848(3) 0.0169(9) Uani 1 1 d . . . . .
C8 C 1.0393(4) 0.6368(4) 0.7207(3) 0.0170(9) Uani 1 1 d . . . . .
H8 H 1.061789 0.561582 0.714409 0.020 Uiso 1 1 calc R U . . .
C9 C 1.0506(5) 0.7005(5) 0.6658(3) 0.0212(10) Uani 1 1 d . . . . .
H9 H 1.080649 0.668614 0.622349 0.025 Uiso 1 1 calc R U . . .
C10 C 1.0181(5) 0.8101(5) 0.6747(3) 0.0238(11) Uani 1 1 d . . . . .
H10 H 1.025642 0.853326 0.637337 0.029 Uiso 1 1 calc R U . . .
C11 C 0.9745(6) 0.8571(5) 0.7382(3) 0.0288(12) Uani 1 1 d . . . . .
H11 H 0.952459 0.932536 0.744327 0.035 Uiso 1 1 calc R U . . .
C12 C 0.9631(5) 0.7932(5) 0.7930(3) 0.0244(11) Uani 1 1 d . . . . .
H12 H 0.933078 0.825478 0.836369 0.029 Uiso 1 1 calc R U . . .
C13 C 1.0683(5) 0.6985(5) 0.9333(3) 0.0204(10) Uani 1 1 d . . . . .
H13A H 1.044280 0.776578 0.938904 0.024 Uiso 1 1 calc R U . . .
H13B H 1.045642 0.665601 0.976077 0.024 Uiso 1 1 calc R U . . .
C14 C 1.2906(5) 0.7500(6) 1.0063(3) 0.0285(12) Uani 1 1 d . . . . .
H14A H 1.253806 0.694175 1.035749 0.043 Uiso 1 1 calc R U . . .
H14B H 1.288715 0.831290 1.029843 0.043 Uiso 1 1 calc R U . . .
H14C H 1.375728 0.742930 0.999472 0.043 Uiso 1 1 calc R U . . .
C15 C 1.2805(5) 0.7796(5) 0.8702(3) 0.0277(12) Uani 1 1 d . . . . .
H15A H 1.367922 0.777479 0.873433 0.042 Uiso 1 1 calc R U . . .
H15B H 1.271065 0.862305 0.876397 0.042 Uiso 1 1 calc R U . . .
H15C H 1.243410 0.735885 0.823629 0.042 Uiso 1 1 calc R U . . .
C16 C 1.0843(5) 0.2512(4) 0.8537(3) 0.0211(10) Uani 1 1 d . . . . .
H16 H 1.152741 0.260772 0.890568 0.025 Uiso 1 1 calc R U . . .
C17 C 1.1233(5) 0.2694(5) 0.7875(3) 0.0219(11) Uani 1 1 d . . . . .
H17 H 1.214452 0.289863 0.785986 0.026 Uiso 1 1 calc R U . . .
C18 C 1.0567(6) 0.2057(5) 0.7172(3) 0.0258(12) Uani 1 1 d . . . . .
H18B H 1.009649 0.127006 0.722414 0.031 Uiso 1 1 calc R U . . .
H18A H 1.117597 0.192490 0.681799 0.031 Uiso 1 1 calc R U . . .
C19 C 0.9687(6) 0.2764(5) 0.6900(3) 0.0241(11) Uani 1 1 d . . . . .
H19A H 1.013931 0.330335 0.661288 0.029 Uiso 1 1 calc R U . . .
H19B H 0.902127 0.220155 0.658692 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9122(5) 0.3490(4) 0.7486(3) 0.0200(10) Uani 1 1 d . . . . .
H20 H 0.870480 0.408607 0.732332 0.024 Uiso 1 1 calc R U . . .
C21 C 0.8649(4) 0.3101(4) 0.8099(3) 0.0180(10) Uani 1 1 d . . . . .
H21 H 0.796202 0.347159 0.828940 0.022 Uiso 1 1 calc R U . . .
C22 C 0.8571(5) 0.1833(4) 0.8209(3) 0.0224(11) Uani 1 1 d . . . . .
H22A H 0.852365 0.129844 0.774111 0.027 Uiso 1 1 calc R U . . .
H22B H 0.780934 0.158005 0.844009 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9674(5) 0.1704(4) 0.8664(3) 0.0211(10) Uani 1 1 d . . . . .
H23A H 0.951218 0.189144 0.917093 0.025 Uiso 1 1 calc R U . . .
H23B H 0.977674 0.086970 0.855452 0.025 Uiso 1 1 calc R U . . .
B1 B 1.2142(5) 0.7196(5) 0.9306(3) 0.0213(12) Uani 1 1 d . . . . .
Ir2 Ir 0.39853(2) 0.10650(2) 0.65265(2) 0.01331(5) Uani 1 1 d . . . . .
Cl2 Cl 0.21467(10) 0.03557(10) 0.57900(6) 0.0154(2) Uani 1 1 d . . . . .
P2 P 0.44707(11) 0.24193(11) 0.57981(7) 0.0135(2) Uani 1 1 d . . . . .
C24 C 0.6084(4) 0.2962(4) 0.5670(2) 0.0151(9) Uani 1 1 d . . . . .
C25 C 0.6739(5) 0.2210(4) 0.5261(3) 0.0186(10) Uani 1 1 d . . . . .
H25 H 0.634053 0.141702 0.505913 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7971(5) 0.2609(5) 0.5145(3) 0.0217(10) Uani 1 1 d . . . . .
H26 H 0.840344 0.209467 0.486235 0.026 Uiso 1 1 calc R U . . .
C27 C 0.8557(5) 0.3771(5) 0.5450(3) 0.0213(10) Uani 1 1 d . . . . .
H27 H 0.939245 0.404989 0.537219 0.026 Uiso 1 1 calc R U . . .
C28 C 0.7932(5) 0.4511(5) 0.5861(3) 0.0223(11) Uani 1 1 d . . . . .
H28 H 0.833695 0.530090 0.606414 0.027 Uiso 1 1 calc R U . . .
C29 C 0.6712(5) 0.4116(4) 0.5982(3) 0.0188(10) Uani 1 1 d . . . . .
H29 H 0.629809 0.463083 0.627850 0.023 Uiso 1 1 calc R U . . .
C30 C 0.3945(4) 0.3787(4) 0.6117(2) 0.0145(9) Uani 1 1 d . . . . .
C31 C 0.3608(4) 0.4044(4) 0.6812(3) 0.0162(9) Uani 1 1 d . . . . .
H31 H 0.362948 0.348935 0.711401 0.019 Uiso 1 1 calc R U . . .
C32 C 0.3237(5) 0.5110(5) 0.7068(3) 0.0205(10) Uani 1 1 d . . . . .
H32 H 0.299169 0.527143 0.753860 0.025 Uiso 1 1 calc R U . . .
C33 C 0.3230(5) 0.5930(4) 0.6631(3) 0.0198(10) Uani 1 1 d . . . . .
H33 H 0.300705 0.666592 0.680913 0.024 Uiso 1 1 calc R U . . .
C34 C 0.3547(5) 0.5681(5) 0.5936(3) 0.0222(11) Uani 1 1 d . . . . .
H34 H 0.351994 0.623801 0.563708 0.027 Uiso 1 1 calc R U . . .
C35 C 0.3906(5) 0.4615(4) 0.5676(3) 0.0186(10) Uani 1 1 d . . . . .
H35 H 0.412296 0.444790 0.519987 0.022 Uiso 1 1 calc R U . . .
C36 C 0.3723(4) 0.1825(4) 0.4920(3) 0.0168(9) Uani 1 1 d . . . . .
H36A H 0.389415 0.245002 0.463159 0.020 Uiso 1 1 calc R U . . .
H36B H 0.409373 0.115808 0.469543 0.020 Uiso 1 1 calc R U . . .
C37 C 0.1711(5) 0.0286(5) 0.4238(3) 0.0209(10) Uani 1 1 d . . . . .
H37A H 0.221135 -0.032083 0.420666 0.031 Uiso 1 1 calc R U . . .
H37B H 0.173112 0.059392 0.379789 0.031 Uiso 1 1 calc R U . . .
H37C H 0.086337 -0.006770 0.431207 0.031 Uiso 1 1 calc R U . . .
C38 C 0.1372(5) 0.2265(4) 0.5123(3) 0.0217(10) Uani 1 1 d . . . . .
H38A H 0.052574 0.182371 0.511508 0.033 Uiso 1 1 calc R U . . .
H38B H 0.141464 0.281385 0.479210 0.033 Uiso 1 1 calc R U . . .
H38C H 0.163730 0.271564 0.560259 0.033 Uiso 1 1 calc R U . . .
C39 C 0.3624(5) -0.0588(4) 0.6956(3) 0.0194(10) Uani 1 1 d . . . . .
H39 H 0.293219 -0.121179 0.669413 0.023 Uiso 1 1 calc R U . . .
C40 C 0.3253(5) 0.0296(5) 0.7430(3) 0.0214(10) Uani 1 1 d . . . . .
H40 H 0.234265 0.018996 0.744701 0.026 Uiso 1 1 calc R U . . .
C41 C 0.3968(5) 0.0923(5) 0.8129(3) 0.0251(11) Uani 1 1 d . . . . .
H41A H 0.444995 0.038448 0.829176 0.030 Uiso 1 1 calc R U . . .
H41B H 0.338196 0.109588 0.849038 0.030 Uiso 1 1 calc R U . . .
C42 C 0.4843(5) 0.2094(5) 0.8068(3) 0.0237(11) Uani 1 1 d . . . . .
H42A H 0.440896 0.275794 0.818606 0.028 Uiso 1 1 calc R U . . .
H42B H 0.555190 0.224122 0.841880 0.028 Uiso 1 1 calc R U . . .
C43 C 0.5310(4) 0.2080(4) 0.7334(3) 0.0178(10) Uani 1 1 d . . . . .
H43 H 0.569878 0.288220 0.724561 0.021 Uiso 1 1 calc R U . . .
C44 C 0.5782(4) 0.1127(5) 0.6944(3) 0.0187(10) Uani 1 1 d . . . . .
H44 H 0.643716 0.138664 0.663010 0.022 Uiso 1 1 calc R U . . .
C45 C 0.5925(5) 0.0027(5) 0.7228(3) 0.0244(11) Uani 1 1 d . . . . .
H45A H 0.604429 0.023569 0.775095 0.029 Uiso 1 1 calc R U . . .
H45B H 0.666932 -0.023210 0.704694 0.029 Uiso 1 1 calc R U . . .
C46 C 0.4821(5) -0.1009(5) 0.7017(3) 0.0238(11) Uani 1 1 d . . . . .
H46A H 0.494609 -0.149419 0.655738 0.029 Uiso 1 1 calc R U . . .
H46B H 0.476549 -0.152064 0.737639 0.029 Uiso 1 1 calc R U . . .
B2 B 0.2249(5) 0.1353(5) 0.4892(3) 0.0179(11) Uani 1 1 d . . . . .
Cl3 Cl 0.6701(2) -0.09150(17) 0.88490(11) 0.0550(5) Uani 1 1 d . . . . .
Cl4 Cl 0.84044(19) -0.07049(18) 1.00660(11) 0.0558(5) Uani 1 1 d . . . . .
C47 C 0.6894(8) -0.1188(9) 0.9704(5) 0.068(3) Uani 1 1 d . . . . .
H47A H 0.635303 -0.078193 1.001502 0.081 Uiso 1 1 calc R U . . .
H47B H 0.663827 -0.205250 0.969009 0.081 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'
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'
Cl Cl 0.1484 0.1585 '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
P1 Ir1 Cl1 86.66(4) . . ?
C16 Ir1 Cl1 90.34(15) . . ?
C16 Ir1 P1 160.18(15) . . ?
C16 Ir1 C17 36.73(19) . . ?
C17 Ir1 Cl1 92.45(15) . . ?
C17 Ir1 P1 162.92(14) . . ?
C20 Ir1 Cl1 157.38(15) . . ?
C20 Ir1 P1 93.04(14) . . ?
C20 Ir1 C16 97.1(2) . . ?
C20 Ir1 C17 81.3(2) . . ?
C20 Ir1 C21 39.2(2) . . ?
C21 Ir1 Cl1 163.20(14) . . ?
C21 Ir1 P1 97.03(13) . . ?
C21 Ir1 C16 80.63(19) . . ?
C21 Ir1 C17 88.7(2) . . ?
B1 Cl1 Ir1 107.34(15) . . ?
C1 P1 Ir1 114.82(16) . . ?
C7 P1 Ir1 116.03(17) . . ?
C7 P1 C1 101.8(2) . . ?
C7 P1 C13 105.8(2) . . ?
C13 P1 Ir1 109.85(17) . . ?
C13 P1 C1 107.8(2) . . ?
C2 C1 P1 120.9(4) . . ?
C6 C1 P1 119.8(4) . . ?
C6 C1 C2 119.2(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.4(6) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 120.8(4) . . ?
C12 C7 P1 120.4(4) . . ?
C12 C7 C8 118.9(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.7(5) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
P1 C13 H13A 108.3 . . ?
P1 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
B1 C13 P1 115.8(4) . . ?
B1 C13 H13A 108.3 . . ?
B1 C13 H13B 108.3 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
B1 C14 H14A 109.5 . . ?
B1 C14 H14B 109.5 . . ?
B1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
B1 C15 H15A 109.5 . . ?
B1 C15 H15B 109.5 . . ?
B1 C15 H15C 109.5 . . ?
Ir1 C16 H16 114.1 . . ?
C17 C16 Ir1 71.7(3) . . ?
C17 C16 H16 114.1 . . ?
C17 C16 C23 125.7(5) . . ?
C23 C16 Ir1 109.0(3) . . ?
C23 C16 H16 114.1 . . ?
Ir1 C17 H17 113.8 . . ?
C16 C17 Ir1 71.6(3) . . ?
C16 C17 H17 113.8 . . ?
C16 C17 C18 124.8(5) . . ?
C18 C17 Ir1 111.5(3) . . ?
C18 C17 H17 113.8 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 C19 112.2(4) . . ?
H18B C18 H18A 107.9 . . ?
C19 C18 H18B 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.7(4) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
Ir1 C20 H20 113.9 . . ?
C19 C20 Ir1 110.2(4) . . ?
C19 C20 H20 113.9 . . ?
C21 C20 Ir1 71.0(3) . . ?
C21 C20 C19 125.8(4) . . ?
C21 C20 H20 113.9 . . ?
Ir1 C21 H21 114.3 . . ?
C20 C21 Ir1 69.9(3) . . ?
C20 C21 H21 114.3 . . ?
C20 C21 C22 122.2(5) . . ?
C22 C21 Ir1 114.2(3) . . ?
C22 C21 H21 114.3 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.6(4) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C16 C23 C22 112.1(4) . . ?
C16 C23 H23A 109.2 . . ?
C16 C23 H23B 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C13 B1 Cl1 98.3(3) . . ?
C13 B1 C14 115.4(5) . . ?
C14 B1 Cl1 99.2(4) . . ?
C15 B1 Cl1 102.0(4) . . ?
C15 B1 C13 120.6(5) . . ?
C15 B1 C14 115.4(5) . . ?
P2 Ir2 Cl2 85.52(4) . . ?
C39 Ir2 Cl2 89.27(14) . . ?
C39 Ir2 P2 163.60(15) . . ?
C40 Ir2 Cl2 94.77(14) . . ?
C40 Ir2 P2 159.49(15) . . ?
C40 Ir2 C39 36.5(2) . . ?
C43 Ir2 Cl2 162.19(14) . . ?
C43 Ir2 P2 92.30(14) . . ?
C43 Ir2 C39 97.28(19) . . ?
C43 Ir2 C40 81.17(19) . . ?
C44 Ir2 Cl2 158.44(15) . . ?
C44 Ir2 P2 98.31(14) . . ?
C44 Ir2 C39 81.12(19) . . ?
C44 Ir2 C40 88.95(19) . . ?
C44 Ir2 C43 39.3(2) . . ?
B2 Cl2 Ir2 108.30(15) . . ?
C24 P2 Ir2 118.63(15) . . ?
C30 P2 Ir2 112.00(16) . . ?
C30 P2 C24 102.6(2) . . ?
C36 P2 Ir2 110.44(17) . . ?
C36 P2 C24 106.1(2) . . ?
C36 P2 C30 106.1(2) . . ?
C25 C24 P2 119.8(4) . . ?
C25 C24 C29 118.0(5) . . ?
C29 C24 P2 122.1(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.7(5) . . ?
C28 C29 H29 119.6 . . ?
C31 C30 P2 120.2(3) . . ?
C31 C30 C35 119.0(4) . . ?
C35 C30 P2 120.7(4) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(5) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(5) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.1(5) . . ?
C34 C35 H35 120.0 . . ?
P2 C36 H36A 108.4 . . ?
P2 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
B2 C36 P2 115.4(3) . . ?
B2 C36 H36A 108.4 . . ?
B2 C36 H36B 108.4 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
B2 C37 H37A 109.5 . . ?
B2 C37 H37B 109.5 . . ?
B2 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
B2 C38 H38A 109.5 . . ?
B2 C38 H38B 109.5 . . ?
B2 C38 H38C 109.5 . . ?
Ir2 C39 H39 114.0 . . ?
C40 C39 Ir2 71.6(3) . . ?
C40 C39 H39 114.0 . . ?
C40 C39 C46 126.2(5) . . ?
C46 C39 Ir2 108.5(3) . . ?
C46 C39 H39 114.0 . . ?
Ir2 C40 H40 114.0 . . ?
C39 C40 Ir2 71.8(3) . . ?
C39 C40 H40 114.0 . . ?
C39 C40 C41 123.6(5) . . ?
C41 C40 Ir2 112.1(3) . . ?
C41 C40 H40 114.0 . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C40 C41 C42 112.7(4) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 113.0(4) . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
Ir2 C43 H43 114.2 . . ?
C42 C43 Ir2 112.1(3) . . ?
C42 C43 H43 114.2 . . ?
C44 C43 Ir2 70.3(3) . . ?
C44 C43 C42 124.0(4) . . ?
C44 C43 H43 114.2 . . ?
Ir2 C44 H44 113.7 . . ?
C43 C44 Ir2 70.4(3) . . ?
C43 C44 H44 113.7 . . ?
C43 C44 C45 123.9(5) . . ?
C45 C44 Ir2 114.1(3) . . ?
C45 C44 H44 113.7 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C44 C45 C46 113.2(4) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C39 C46 C45 112.3(4) . . ?
C39 C46 H46A 109.1 . . ?
C39 C46 H46B 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C36 B2 Cl2 99.5(3) . . ?
C37 B2 Cl2 100.5(3) . . ?
C37 B2 C36 114.1(4) . . ?
C38 B2 Cl2 102.1(3) . . ?
C38 B2 C36 120.4(4) . . ?
C38 B2 C37 115.4(4) . . ?
Cl3 C47 H47A 109.0 . . ?
Cl3 C47 H47B 109.0 . . ?
Cl4 C47 Cl3 113.0(5) . . ?
Cl4 C47 H47A 109.0 . . ?
Cl4 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
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 Cl1 2.3558(12) . ?
Ir1 P1 2.2980(12) . ?
Ir1 C16 2.219(5) . ?
Ir1 C17 2.221(5) . ?
Ir1 C20 2.115(5) . ?
Ir1 C21 2.129(5) . ?
Cl1 B1 2.283(6) . ?
P1 C1 1.832(5) . ?
P1 C7 1.824(5) . ?
P1 C13 1.825(5) . ?
C1 C2 1.400(7) . ?
C1 C6 1.383(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(7) . ?
C7 C12 1.390(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(8) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 B1 1.600(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 B1 1.609(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 B1 1.593(8) . ?
C16 H16 1.0000 . ?
C16 C17 1.399(7) . ?
C16 C23 1.507(7) . ?
C17 H17 1.0000 . ?
C17 C18 1.511(8) . ?
C18 H18B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 C19 1.539(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.513(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.422(7) . ?
C21 H21 1.0000 . ?
C21 C22 1.523(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.536(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
Ir2 Cl2 2.3693(11) . ?
Ir2 P2 2.3012(12) . ?
Ir2 C39 2.210(5) . ?
Ir2 C40 2.208(5) . ?
Ir2 C43 2.120(5) . ?
Ir2 C44 2.118(5) . ?
Cl2 B2 2.250(6) . ?
P2 C24 1.826(5) . ?
P2 C30 1.820(5) . ?
P2 C36 1.813(5) . ?
C24 C25 1.400(7) . ?
C24 C29 1.405(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(7) . ?
C30 C35 1.406(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(7) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 B2 1.623(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 B2 1.606(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 B2 1.599(8) . ?
C39 H39 1.0000 . ?
C39 C40 1.384(8) . ?
C39 C46 1.520(7) . ?
C40 H40 1.0000 . ?
C40 C41 1.524(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.543(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.518(7) . ?
C43 H43 1.0000 . ?
C43 C44 1.426(7) . ?
C44 H44 1.0000 . ?
C44 C45 1.521(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.532(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Cl3 C47 1.748(8) . ?
Cl4 C47 1.745(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
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
Ir1 P1 C1 C2 -96.7(4) . . . . ?
Ir1 P1 C1 C6 77.9(5) . . . . ?
Ir1 P1 C7 C8 2.1(5) . . . . ?
Ir1 P1 C7 C12 -178.1(4) . . . . ?
Ir1 P1 C13 B1 53.7(4) . . . . ?
Ir1 C16 C17 C18 -103.8(5) . . . . ?
Ir1 C16 C23 C22 36.4(5) . . . . ?
Ir1 C17 C18 C19 11.7(6) . . . . ?
Ir1 C20 C21 C22 -106.5(4) . . . . ?
Ir1 C21 C22 C23 15.3(6) . . . . ?
P1 C1 C2 C3 175.7(5) . . . . ?
P1 C1 C6 C5 -175.9(5) . . . . ?
P1 C7 C8 C9 179.6(4) . . . . ?
P1 C7 C12 C11 -179.7(4) . . . . ?
P1 C13 B1 Cl1 -47.5(4) . . . . ?
P1 C13 B1 C14 -151.9(4) . . . . ?
P1 C13 B1 C15 61.8(6) . . . . ?
C1 P1 C7 C8 -123.3(4) . . . . ?
C1 P1 C7 C12 56.5(5) . . . . ?
C1 P1 C13 B1 179.5(4) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C1 C6 C5 -1.2(9) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C3 C4 C5 C6 0.9(11) . . . . ?
C4 C5 C6 C1 0.2(11) . . . . ?
C6 C1 C2 C3 1.0(8) . . . . ?
C7 P1 C1 C2 29.5(5) . . . . ?
C7 P1 C1 C6 -155.9(5) . . . . ?
C7 P1 C13 B1 -72.2(4) . . . . ?
C7 C8 C9 C10 0.0(8) . . . . ?
C8 C7 C12 C11 0.0(8) . . . . ?
C8 C9 C10 C11 0.1(8) . . . . ?
C9 C10 C11 C12 -0.2(9) . . . . ?
C10 C11 C12 C7 0.1(9) . . . . ?
C12 C7 C8 C9 -0.1(7) . . . . ?
C13 P1 C1 C2 140.5(4) . . . . ?
C13 P1 C1 C6 -44.9(5) . . . . ?
C13 P1 C7 C8 124.2(4) . . . . ?
C13 P1 C7 C12 -56.1(5) . . . . ?
C16 C17 C18 C19 93.7(6) . . . . ?
C17 C16 C23 C22 -44.3(7) . . . . ?
C17 C18 C19 C20 -32.4(7) . . . . ?
C18 C19 C20 Ir1 37.5(6) . . . . ?
C18 C19 C20 C21 -43.1(7) . . . . ?
C19 C20 C21 Ir1 101.6(5) . . . . ?
C19 C20 C21 C22 -4.9(8) . . . . ?
C20 C21 C22 C23 96.0(6) . . . . ?
C21 C22 C23 C16 -34.7(6) . . . . ?
C23 C16 C17 Ir1 100.7(5) . . . . ?
C23 C16 C17 C18 -3.2(8) . . . . ?
Ir2 P2 C24 C25 72.2(4) . . . . ?
Ir2 P2 C24 C29 -106.5(4) . . . . ?
Ir2 P2 C30 C31 15.9(4) . . . . ?
Ir2 P2 C30 C35 -165.9(4) . . . . ?
Ir2 P2 C36 B2 53.7(4) . . . . ?
Ir2 C39 C40 C41 -104.9(5) . . . . ?
Ir2 C39 C46 C45 35.7(5) . . . . ?
Ir2 C40 C41 C42 12.0(6) . . . . ?
Ir2 C43 C44 C45 -106.5(5) . . . . ?
Ir2 C44 C45 C46 12.0(6) . . . . ?
P2 C24 C25 C26 179.0(4) . . . . ?
P2 C24 C29 C28 -178.5(4) . . . . ?
P2 C30 C31 C32 178.1(4) . . . . ?
P2 C30 C35 C34 -177.5(4) . . . . ?
P2 C36 B2 Cl2 -44.0(4) . . . . ?
P2 C36 B2 C37 -150.2(4) . . . . ?
P2 C36 B2 C38 66.1(6) . . . . ?
C24 P2 C30 C31 -112.4(4) . . . . ?
C24 P2 C30 C35 65.9(4) . . . . ?
C24 P2 C36 B2 -176.6(3) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C25 C24 C29 C28 2.7(7) . . . . ?
C25 C26 C27 C28 0.3(8) . . . . ?
C26 C27 C28 C29 0.3(8) . . . . ?
C27 C28 C29 C24 -1.8(8) . . . . ?
C29 C24 C25 C26 -2.2(7) . . . . ?
C30 P2 C24 C25 -163.8(4) . . . . ?
C30 P2 C24 C29 17.4(4) . . . . ?
C30 P2 C36 B2 -67.9(4) . . . . ?
C30 C31 C32 C33 -1.3(8) . . . . ?
C31 C30 C35 C34 0.8(7) . . . . ?
C31 C32 C33 C34 2.2(8) . . . . ?
C32 C33 C34 C35 -1.6(8) . . . . ?
C33 C34 C35 C30 0.1(8) . . . . ?
C35 C30 C31 C32 -0.1(7) . . . . ?
C36 P2 C24 C25 -52.7(4) . . . . ?
C36 P2 C24 C29 128.6(4) . . . . ?
C36 P2 C30 C31 136.5(4) . . . . ?
C36 P2 C30 C35 -45.3(5) . . . . ?
C39 C40 C41 C42 94.3(6) . . . . ?
C40 C39 C46 C45 -44.8(7) . . . . ?
C40 C41 C42 C43 -29.6(6) . . . . ?
C41 C42 C43 Ir2 33.4(5) . . . . ?
C41 C42 C43 C44 -47.0(7) . . . . ?
C42 C43 C44 Ir2 103.8(5) . . . . ?
C42 C43 C44 C45 -2.7(8) . . . . ?
C43 C44 C45 C46 93.8(6) . . . . ?
C44 C45 C46 C39 -32.1(7) . . . . ?
C46 C39 C40 Ir2 99.9(5) . . . . ?
C46 C39 C40 C41 -5.0(8) . . . . ?
