# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ax2387twin4neu
_database_code_depnum_ccdc_archive 'CCDC 2204734'
loop_
_audit_author_name
_audit_author_address
'Hans-Joachim Drexler'
;LIKAT
Germany
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H48 B Ir N2 P2, C7 H8'
_chemical_formula_sum            'C31 H56 B Ir N2 P2'
_chemical_formula_weight         721.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   19.1126(7)
_cell_length_b                   15.5043(6)
_cell_length_c                   11.6052(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.885(2)
_cell_angle_gamma                90
_cell_volume                     3290.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      69.74

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    8.919
_shelx_estimated_absorpt_T_min   0.297
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microfocus
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            5445
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.416
_diffrn_reflns_theta_max         64.042
_diffrn_reflns_theta_full        64.042
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5445
_reflns_number_gt                4370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'CELL_NOW (Sheldrick, 2008) and SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'2-component twin. Refined just the main domain (80 %).,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+14.0672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5445
_refine_ls_number_parameters     363
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000

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 0.25946(2) 0.49957(2) 0.23488(3) 0.03320(16) Uani 1 1 d D . . . .
P1 P 0.23308(11) 0.43935(13) 0.04346(17) 0.0351(4) Uani 1 1 d . . . . .
P2 P 0.31833(11) 0.58153(13) 0.40280(16) 0.0346(4) Uani 1 1 d . . . . .
N1 N 0.3654(5) 0.5176(5) 0.0787(7) 0.0450(17) Uani 1 1 d . . . . .
N2 N 0.4077(4) 0.5892(5) 0.2589(6) 0.0435(16) Uani 1 1 d . . . . .
B1 B 0.3536(5) 0.5312(7) 0.1917(8) 0.041(2) Uani 1 1 d . . . . .
C1 C 0.4205(4) 0.5731(6) 0.0707(7) 0.0401(18) Uani 1 1 d . . . . .
C2 C 0.4484(5) 0.5898(6) -0.0243(7) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.4310 0.5596 -0.0984 0.056 Uiso 1 1 calc R U . . .
C3 C 0.5034(5) 0.6528(8) -0.0081(8) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.5226 0.6659 -0.0728 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5300(5) 0.6963(6) 0.0999(8) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.5681 0.7375 0.1090 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5013(5) 0.6801(6) 0.1959(8) 0.0413(18) Uani 1 1 d . . . . .
H5 H 0.5185 0.7111 0.2693 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4472(5) 0.6178(6) 0.1819(7) 0.0391(17) Uani 1 1 d . . . . .
C7 C 0.3086(5) 0.4800(6) -0.0179(8) 0.044(2) Uani 1 1 d . . . . .
H7A H 0.3287 0.4316 -0.0541 0.053 Uiso 1 1 calc R U . . .
H7B H 0.2889 0.5237 -0.0813 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4009(5) 0.6303(6) 0.3677(7) 0.0407(18) Uani 1 1 d . . . . .
H8A H 0.3942 0.6933 0.3552 0.049 Uiso 1 1 calc R U . . .
H8B H 0.4455 0.6202 0.4354 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2430(5) 0.3173(6) 0.0363(8) 0.0424(18) Uani 1 1 d . . . . .
C10 C 0.2354(7) 0.2831(6) -0.0897(9) 0.063(3) Uani 1 1 d . . . . .
H10A H 0.2472 0.2214 -0.0853 0.094 Uiso 1 1 calc R U . . .
H10B H 0.2691 0.3142 -0.1244 0.094 Uiso 1 1 calc R U . . .
H10C H 0.1851 0.2916 -0.1405 0.094 Uiso 1 1 calc R U . . .
C11 C 0.1859(6) 0.2733(6) 0.0851(9) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.1370 0.2835 0.0299 0.084 Uiso 1 1 calc R U . . .
H11B H 0.1885 0.2971 0.1645 0.084 Uiso 1 1 calc R U . . .
H11C H 0.1955 0.2112 0.0922 0.084 Uiso 1 1 calc R U . . .
C12 C 0.3187(6) 0.2950(7) 0.1196(10) 0.061(3) Uani 1 1 d . . . . .
H12A H 0.3250 0.2322 0.1234 0.091 Uiso 1 1 calc R U . . .
H12B H 0.3236 0.3175 0.2004 0.091 Uiso 1 1 calc R U . . .
H12C H 0.3563 0.3210 0.0883 0.091 Uiso 1 1 calc R U . . .
C13 C 0.1473(5) 0.4791(6) -0.0728(8) 0.0430(19) Uani 1 1 d . . . . .
C14 C 0.1462(7) 0.5770(7) -0.0604(11) 0.075(4) Uani 1 1 d . . . . .
H14A H 0.1034 0.6005 -0.1207 0.112 Uiso 1 1 calc R U . . .
H14B H 0.1908 0.6013 -0.0729 0.112 Uiso 1 1 calc R U . . .
H14C H 0.1439 0.5921 0.0204 0.112 Uiso 1 1 calc R U . . .
C15 C 0.0811(6) 0.4443(10) -0.0435(11) 0.070(3) Uani 1 1 d . . . . .
H15A H 0.0843 0.4581 0.0403 0.105 Uiso 1 1 calc R U . . .
H15B H 0.0789 0.3816 -0.0545 0.105 Uiso 1 1 calc R U . . .
H15C H 0.0369 0.4706 -0.0971 0.105 Uiso 1 1 calc R U . . .
C16 C 0.1438(7) 0.4575(10) -0.2040(9) 0.076(3) Uani 1 1 d . . . . .
H16A H 0.1399 0.3949 -0.2158 0.115 Uiso 1 1 calc R U . . .
H16B H 0.1882 0.4784 -0.2207 0.115 Uiso 1 1 calc R U . . .
H16C H 0.1010 0.4856 -0.2588 0.115 Uiso 1 1 calc R U . . .
C17 C 0.3624(6) 0.5191(6) 0.5465(8) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.4041(6) 0.4436(6) 0.5092(8) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.4313 0.4116 0.5811 0.074 Uiso 1 1 calc R U . . .
H18B H 0.4383 0.4664 0.4681 0.074 Uiso 1 1 calc R U . . .
H18C H 0.3691 0.4049 0.4547 0.074 Uiso 1 1 calc R U . . .
C19 C 0.4171(7) 0.5719(8) 0.6449(8) 0.067(3) Uani 1 1 d . . . . .
H19A H 0.3905 0.6144 0.6785 0.100 Uiso 1 1 calc R U . . .
H19B H 0.4513 0.6017 0.6097 0.100 Uiso 1 1 calc R U . . .
H19C H 0.4444 0.5331 0.7089 0.100 Uiso 1 1 calc R U . . .
C20 C 0.3027(7) 0.4808(8) 0.5961(10) 0.065(3) Uani 1 1 d . . . . .
H20A H 0.3252 0.4426 0.6640 0.097 Uiso 1 1 calc R U . . .
H20B H 0.2679 0.4479 0.5325 0.097 Uiso 1 1 calc R U . . .
H20C H 0.2768 0.5276 0.6232 0.097 Uiso 1 1 calc R U . . .
C21 C 0.2694(5) 0.6797(6) 0.4332(8) 0.0432(19) Uani 1 1 d . . . . .
C22 C 0.2465(7) 0.7319(7) 0.3165(8) 0.060(3) Uani 1 1 d . . . . .
H22A H 0.2167 0.7812 0.3266 0.090 Uiso 1 1 calc R U . . .
H22B H 0.2179 0.6953 0.2508 0.090 Uiso 1 1 calc R U . . .
H22C H 0.2902 0.7527 0.2971 0.090 Uiso 1 1 calc R U . . .
C23 C 0.2009(6) 0.6551(7) 0.4662(11) 0.062(3) Uani 1 1 d . . . . .
H23A H 0.2145 0.6261 0.5446 0.093 Uiso 1 1 calc R U . . .
H23B H 0.1711 0.6162 0.4048 0.093 Uiso 1 1 calc R U . . .
H23C H 0.1727 0.7072 0.4705 0.093 Uiso 1 1 calc R U . . .
C24 C 0.3163(6) 0.7389(7) 0.5307(10) 0.060(3) Uani 1 1 d . . . . .
H24A H 0.2886 0.7910 0.5366 0.090 Uiso 1 1 calc R U . . .
H24B H 0.3607 0.7550 0.5098 0.090 Uiso 1 1 calc R U . . .
H24C H 0.3298 0.7087 0.6082 0.090 Uiso 1 1 calc R U . . .
C31 C 0.0378(6) 0.3797(8) 0.3681(9) 0.061(3) Uani 1 1 d . . . . .
C32 C 0.0562(6) 0.3452(8) 0.2720(9) 0.059(3) Uani 1 1 d . . . . .
H32 H 0.0913 0.3734 0.2417 0.071 Uiso 1 1 calc R U . . .
C33 C 0.0238(7) 0.2694(10) 0.2187(12) 0.075(3) Uani 1 1 d . . . . .
H33 H 0.0371 0.2453 0.1526 0.090 Uiso 1 1 calc R U . . .
C34 C -0.0259(8) 0.2304(9) 0.2607(14) 0.087(4) Uani 1 1 d . . . . .
H34 H -0.0485 0.1789 0.2233 0.104 Uiso 1 1 calc R U . . .
C35 C -0.0454(7) 0.2636(8) 0.3580(13) 0.074(3) Uani 1 1 d . . . . .
H35 H -0.0801 0.2345 0.3880 0.089 Uiso 1 1 calc R U . . .
C36 C -0.0142(6) 0.3386(8) 0.4103(11) 0.066(3) Uani 1 1 d . . . . .
H36 H -0.0281 0.3625 0.4757 0.079 Uiso 1 1 calc R U . . .
C37 C 0.0740(9) 0.4591(10) 0.4234(14) 0.085(4) Uani 1 1 d . . . . .
H37A H 0.0483 0.5091 0.3790 0.127 Uiso 1 1 calc R U . . .
H37B H 0.1248 0.4591 0.4209 0.127 Uiso 1 1 calc R U . . .
H37C H 0.0731 0.4622 0.5073 0.127 Uiso 1 1 calc R U . . .
H1IR H 0.256(4) 0.582(5) 0.161(6) 0.015(16) Uiso 1 1 d . . . . .
H2IR H 0.3251(18) 0.469(5) 0.253(7) 0.025(19) Uiso 1 1 d D . . . .
H3IR H 0.237(6) 0.410(7) 0.299(9) 0.06(3) Uiso 1 1 d . . . . .
H4IR H 0.1963(19) 0.533(5) 0.231(6) 0.017(16) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 B1 2.062(10) . ?
Ir1 P2 2.3248(19) . ?
Ir1 P1 2.3259(19) . ?
Ir1 H1IR 1.53(7) . ?
Ir1 H2IR 1.299(5) . ?
Ir1 H3IR 1.69(11) . ?
Ir1 H4IR 1.300(5) . ?
P1 C7 1.894(9) . ?
P1 C13 1.898(9) . ?
P1 C9 1.907(9) . ?
P2 C21 1.873(9) . ?
P2 C8 1.897(9) . ?
P2 C17 1.901(9) . ?
N1 C1 1.382(12) . ?
N1 B1 1.410(12) . ?
N1 C7 1.439(12) . ?
N2 C6 1.398(11) . ?
N2 B1 1.421(12) . ?
N2 C8 1.454(10) . ?
B1 H2IR 1.40(8) . ?
C1 C2 1.382(12) . ?
C1 C6 1.423(12) . ?
C2 C3 1.407(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(12) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(12) . ?
C9 C11 1.527(13) . ?
C9 C12 1.529(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.502(14) . ?
C13 C14 1.526(13) . ?
C13 C16 1.541(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.539(13) . ?
C17 C19 1.540(14) . ?
C17 C18 1.546(12) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.516(13) . ?
C21 C24 1.529(13) . ?
C21 C22 1.529(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.372(15) . ?
C31 C36 1.383(16) . ?
C31 C37 1.466(18) . ?
C32 C33 1.387(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.33(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.39(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.365(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
B1 Ir1 P2 80.2(3) . . ?
B1 Ir1 P1 79.9(3) . . ?
P2 Ir1 P1 159.70(7) . . ?
B1 Ir1 H1IR 64(3) . . ?
P2 Ir1 H1IR 87(2) . . ?
P1 Ir1 H1IR 81(2) . . ?
B1 Ir1 H2IR 42(4) . . ?
P2 Ir1 H2IR 82(3) . . ?
P1 Ir1 H2IR 87(3) . . ?
H1IR Ir1 H2IR 106(4) . . ?
B1 Ir1 H3IR 131(4) . . ?
P2 Ir1 H3IR 102(4) . . ?
P1 Ir1 H3IR 95(4) . . ?
H1IR Ir1 H3IR 163(4) . . ?
H2IR Ir1 H3IR 90(5) . . ?
B1 Ir1 H4IR 140(3) . . ?
P2 Ir1 H4IR 92(3) . . ?
P1 Ir1 H4IR 101(3) . . ?
H1IR Ir1 H4IR 76(4) . . ?
H2IR Ir1 H4IR 173(4) . . ?
H3IR Ir1 H4IR 89(5) . . ?
C7 P1 C13 102.7(4) . . ?
C7 P1 C9 102.6(4) . . ?
C13 P1 C9 111.5(4) . . ?
C7 P1 Ir1 104.4(3) . . ?
C13 P1 Ir1 116.8(3) . . ?
C9 P1 Ir1 116.3(3) . . ?
C21 P2 C8 102.0(4) . . ?
C21 P2 C17 111.5(4) . . ?
C8 P2 C17 101.9(4) . . ?
C21 P2 Ir1 117.1(3) . . ?
C8 P2 Ir1 105.6(2) . . ?
C17 P2 Ir1 116.1(3) . . ?
C1 N1 B1 107.5(7) . . ?
C1 N1 C7 128.1(7) . . ?
B1 N1 C7 119.7(8) . . ?
C6 N2 B1 107.0(7) . . ?
C6 N2 C8 128.1(7) . . ?
B1 N2 C8 121.3(7) . . ?
N1 B1 N2 108.5(8) . . ?
N1 B1 Ir1 125.3(7) . . ?
N2 B1 Ir1 124.3(7) . . ?
N1 B1 H2IR 124(3) . . ?
N2 B1 H2IR 119(3) . . ?
Ir1 B1 H2IR 38.4(6) . . ?
C2 C1 N1 130.4(8) . . ?
C2 C1 C6 120.8(8) . . ?
N1 C1 C6 108.7(7) . . ?
C1 C2 C3 118.1(9) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 121.6(8) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.4(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 118.8(8) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 N2 131.8(8) . . ?
C5 C6 C1 120.2(7) . . ?
N2 C6 C1 107.9(7) . . ?
N1 C7 P1 109.1(6) . . ?
N1 C7 H7A 109.9 . . ?
P1 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
P1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N2 C8 P2 107.5(6) . . ?
N2 C8 H8A 110.2 . . ?
P2 C8 H8A 110.2 . . ?
N2 C8 H8B 110.2 . . ?
P2 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C10 C9 C11 108.8(8) . . ?
C10 C9 C12 109.7(8) . . ?
C11 C9 C12 108.2(8) . . ?
C10 C9 P1 113.9(7) . . ?
C11 C9 P1 109.6(6) . . ?
C12 C9 P1 106.5(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 107.5(10) . . ?
C15 C13 C16 110.4(10) . . ?
C14 C13 C16 108.1(10) . . ?
C15 C13 P1 109.4(7) . . ?
C14 C13 P1 106.7(6) . . ?
C16 C13 P1 114.3(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C19 110.2(8) . . ?
C20 C17 C18 108.1(8) . . ?
C19 C17 C18 108.4(9) . . ?
C20 C17 P2 109.6(7) . . ?
C19 C17 P2 114.3(7) . . ?
C18 C17 P2 105.8(5) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C24 109.2(8) . . ?
C23 C21 C22 108.1(9) . . ?
C24 C21 C22 107.1(9) . . ?
C23 C21 P2 111.0(7) . . ?
C24 C21 P2 114.2(7) . . ?
C22 C21 P2 107.1(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C31 C36 119.2(12) . . ?
C32 C31 C37 118.9(11) . . ?
C36 C31 C37 121.9(11) . . ?
C31 C32 C33 120.4(12) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.6(14) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.2(14) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 119.5(12) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 120.0(12) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 B1 N2 -6.3(11) . . . . ?
C7 N1 B1 N2 -164.1(8) . . . . ?
C1 N1 B1 Ir1 158.7(7) . . . . ?
C7 N1 B1 Ir1 1.0(13) . . . . ?
C6 N2 B1 N1 6.3(11) . . . . ?
C8 N2 B1 N1 166.5(8) . . . . ?
C6 N2 B1 Ir1 -158.9(7) . . . . ?
C8 N2 B1 Ir1 1.3(13) . . . . ?
B1 N1 C1 C2 -174.4(9) . . . . ?
C7 N1 C1 C2 -19.1(16) . . . . ?
B1 N1 C1 C6 3.9(10) . . . . ?
C7 N1 C1 C6 159.2(9) . . . . ?
N1 C1 C2 C3 177.6(9) . . . . ?
C6 C1 C2 C3 -0.6(13) . . . . ?
C1 C2 C3 C4 1.0(14) . . . . ?
C2 C3 C4 C5 -1.7(15) . . . . ?
C3 C4 C5 C6 1.9(13) . . . . ?
C4 C5 C6 N2 -178.4(9) . . . . ?
C4 C5 C6 C1 -1.5(13) . . . . ?
B1 N2 C6 C5 173.4(10) . . . . ?
C8 N2 C6 C5 15.0(16) . . . . ?
B1 N2 C6 C1 -3.8(10) . . . . ?
C8 N2 C6 C1 -162.2(8) . . . . ?
C2 C1 C6 C5 0.9(13) . . . . ?
N1 C1 C6 C5 -177.7(8) . . . . ?
C2 C1 C6 N2 178.5(8) . . . . ?
N1 C1 C6 N2 -0.1(10) . . . . ?
C1 N1 C7 P1 -162.3(8) . . . . ?
B1 N1 C7 P1 -9.6(11) . . . . ?
C13 P1 C7 N1 134.9(7) . . . . ?
C9 P1 C7 N1 -109.2(7) . . . . ?
Ir1 P1 C7 N1 12.6(7) . . . . ?
C6 N2 C8 P2 162.1(7) . . . . ?
B1 N2 C8 P2 6.4(11) . . . . ?
C21 P2 C8 N2 -132.7(6) . . . . ?
C17 P2 C8 N2 111.9(6) . . . . ?
Ir1 P2 C8 N2 -9.9(6) . . . . ?
C7 P1 C13 C15 174.4(8) . . . . ?
C9 P1 C13 C15 65.2(9) . . . . ?
Ir1 P1 C13 C15 -72.1(8) . . . . ?
C7 P1 C13 C14 -69.5(8) . . . . ?
C9 P1 C13 C14 -178.8(8) . . . . ?
Ir1 P1 C13 C14 44.0(8) . . . . ?
C7 P1 C13 C16 50.0(9) . . . . ?
C9 P1 C13 C16 -59.2(9) . . . . ?
Ir1 P1 C13 C16 163.5(8) . . . . ?
C8 P2 C21 C23 -178.9(7) . . . . ?
C17 P2 C21 C23 -70.8(8) . . . . ?
Ir1 P2 C21 C23 66.4(7) . . . . ?
C8 P2 C21 C24 -55.0(8) . . . . ?
C17 P2 C21 C24 53.1(9) . . . . ?
Ir1 P2 C21 C24 -169.7(6) . . . . ?
C8 P2 C21 C22 63.3(8) . . . . ?
C17 P2 C21 C22 171.4(7) . . . . ?
Ir1 P2 C21 C22 -51.4(8) . . . . ?
C36 C31 C32 C33 -0.9(17) . . . . ?
C37 C31 C32 C33 179.0(12) . . . . ?
C31 C32 C33 C34 0.7(19) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 C31 -1.6(18) . . . . ?
C32 C31 C36 C35 1.4(17) . . . . ?
C37 C31 C36 C35 -178.5(12) . . . . ?

_refine_diff_density_max         2.201
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.169


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ax2223absa
_database_code_depnum_ccdc_archive 'CCDC 2204735'
loop_
_audit_author_name
_audit_author_address
'Hans-Joachim Drexler'
;LIKAT
Germany
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H46 B Ir N2 O P2, C4 H8 O'
_chemical_formula_sum            'C29 H54 B Ir N2 O2 P2'
_chemical_formula_weight         727.69

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   15.5170(6)
_cell_length_b                   12.1309(5)
_cell_length_c                   34.2767(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6452.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      29.70

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.265
_shelx_estimated_absorpt_T_min   0.567
_shelx_estimated_absorpt_T_max   0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            103504
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.770
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6333
_reflns_number_gt                5497
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+16.1269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6333
_refine_ls_number_parameters     354
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0483
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.48622(2) 0.72038(2) 0.09132(2) 0.01579(4) Uani 1 1 d D . . . .
H1 H 0.455(3) 0.765(3) 0.1285(10) 0.053(12) Uiso 1 1 d D . . . .
H2 H 0.524(2) 0.664(3) 0.0575(10) 0.047(11) Uiso 1 1 d D . . . .
P1 P 0.42090(5) 0.55488(6) 0.10912(2) 0.01641(15) Uani 1 1 d . . . . .
P2 P 0.59396(5) 0.85355(6) 0.09324(2) 0.01570(15) Uani 1 1 d . . . . .
O1 O 0.35119(18) 0.8301(3) 0.03879(9) 0.0535(8) Uani 1 1 d . . . . .
N1 N 0.56592(16) 0.5520(2) 0.15060(7) 0.0211(6) Uani 1 1 d . . . . .
N2 N 0.65013(16) 0.7054(2) 0.14480(7) 0.0202(5) Uani 1 1 d . . . . .
B1 B 0.5749(2) 0.6526(3) 0.12946(10) 0.0196(7) Uani 1 1 d . . . . .
C1 C 0.4836(2) 0.4959(3) 0.15109(9) 0.0210(6) Uani 1 1 d . . . . .
H1A H 0.4533 0.5095 0.1760 0.025 Uiso 1 1 calc R U . . .
H1B H 0.4916 0.4155 0.1478 0.025 Uiso 1 1 calc R U . . .
C2 C 0.63020(19) 0.5470(3) 0.17928(9) 0.0200(6) Uani 1 1 d . . . . .
C3 C 0.6472(2) 0.4682(3) 0.20741(9) 0.0245(7) Uani 1 1 d . . . . .
H3 H 0.6129 0.4036 0.2095 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7162(2) 0.4862(3) 0.23256(10) 0.0297(8) Uani 1 1 d . . . . .
H4 H 0.7294 0.4329 0.2519 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7660(2) 0.5808(3) 0.22978(9) 0.0289(8) Uani 1 1 d . . . . .
H5 H 0.8125 0.5914 0.2474 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7492(2) 0.6608(3) 0.20154(9) 0.0234(7) Uani 1 1 d . . . . .
H6 H 0.7833 0.7256 0.1998 0.028 Uiso 1 1 calc R U . . .
C7 C 0.68140(19) 0.6431(3) 0.17606(8) 0.0197(6) Uani 1 1 d . . . . .
C8 C 0.66666(19) 0.8200(3) 0.13561(9) 0.0204(6) Uani 1 1 d . . . . .
H8A H 0.7278 0.8309 0.1284 0.024 Uiso 1 1 calc R U . . .
H8B H 0.6532 0.8676 0.1583 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4287(2) 0.4415(3) 0.07162(9) 0.0208(6) Uani 1 1 d . . . . .
C10 C 0.3811(2) 0.3352(3) 0.08254(10) 0.0289(7) Uani 1 1 d . . . . .
H10A H 0.3188 0.3486 0.0823 0.043 Uiso 1 1 calc R U . . .
H10B H 0.3987 0.3116 0.1087 0.043 Uiso 1 1 calc R U . . .
H10C H 0.3952 0.2773 0.0636 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3941(2) 0.4826(3) 0.03220(9) 0.0288(8) Uani 1 1 d . . . . .
H11A H 0.4051 0.4269 0.0121 0.043 Uiso 1 1 calc R U . . .
H11B H 0.4231 0.5515 0.0251 0.043 Uiso 1 1 calc R U . . .
H11C H 0.3319 0.4956 0.0343 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5250(2) 0.4141(3) 0.06659(10) 0.0283(7) Uani 1 1 d . . . . .
H12A H 0.5472 0.3816 0.0908 0.043 Uiso 1 1 calc R U . . .
H12B H 0.5570 0.4818 0.0607 0.043 Uiso 1 1 calc R U . . .
H12C H 0.5321 0.3616 0.0451 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3082(2) 0.5626(3) 0.12987(10) 0.0243(7) Uani 1 1 d . . . . .
C14 C 0.3046(2) 0.6628(3) 0.15746(11) 0.0379(9) Uani 1 1 d . . . . .
H14A H 0.3152 0.7304 0.1425 0.057 Uiso 1 1 calc R U . . .
H14B H 0.3488 0.6550 0.1777 0.057 Uiso 1 1 calc R U . . .
H14C H 0.2476 0.6668 0.1697 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2812(2) 0.4611(3) 0.15398(11) 0.0332(8) Uani 1 1 d . . . . .
H15A H 0.2234 0.4730 0.1648 0.050 Uiso 1 1 calc R U . . .
H15B H 0.3223 0.4500 0.1753 0.050 Uiso 1 1 calc R U . . .
H15C H 0.2807 0.3957 0.1372 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2437(2) 0.5810(3) 0.09651(11) 0.0361(8) Uani 1 1 d . . . . .
H16A H 0.2386 0.5134 0.0811 0.054 Uiso 1 1 calc R U . . .
H16B H 0.2641 0.6411 0.0798 0.054 Uiso 1 1 calc R U . . .
H16C H 0.1873 0.6004 0.1074 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6702(2) 0.8510(3) 0.05026(9) 0.0217(7) Uani 1 1 d . . . . .
C18 C 0.7165(2) 0.7394(3) 0.05132(10) 0.0310(8) Uani 1 1 d . . . . .
H18A H 0.7510 0.7304 0.0276 0.047 Uiso 1 1 calc R U . . .
H18B H 0.6738 0.6800 0.0529 0.047 Uiso 1 1 calc R U . . .
H18C H 0.7544 0.7363 0.0742 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6191(2) 0.8581(3) 0.01179(9) 0.0305(8) Uani 1 1 d . . . . .
H19A H 0.5907 0.9301 0.0100 0.046 Uiso 1 1 calc R U . . .
H19B H 0.5755 0.7996 0.0112 0.046 Uiso 1 1 calc R U . . .
H19C H 0.6585 0.8491 -0.0103 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7386(2) 0.9423(3) 0.05081(10) 0.0322(8) Uani 1 1 d . . . . .
H20A H 0.7671 0.9434 0.0763 0.048 Uiso 1 1 calc R U . . .
H20B H 0.7110 1.0137 0.0461 0.048 Uiso 1 1 calc R U . . .
H20C H 0.7814 0.9281 0.0304 0.048 Uiso 1 1 calc R U . . .
C21 C 0.5601(2) 1.0001(3) 0.10421(9) 0.0232(7) Uani 1 1 d . . . . .
C22 C 0.4887(2) 0.9958(3) 0.13512(11) 0.0334(8) Uani 1 1 d . . . . .
H22A H 0.4720 1.0710 0.1423 0.050 Uiso 1 1 calc R U . . .
H22B H 0.5099 0.9568 0.1583 0.050 Uiso 1 1 calc R U . . .
H22C H 0.4386 0.9568 0.1245 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5228(3) 1.0545(3) 0.06768(11) 0.0373(9) Uani 1 1 d . . . . .
H23A H 0.4965 1.1252 0.0747 0.056 Uiso 1 1 calc R U . . .
H23B H 0.4791 1.0062 0.0562 0.056 Uiso 1 1 calc R U . . .
H23C H 0.5691 1.0670 0.0487 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6332(2) 1.0715(3) 0.12103(11) 0.0320(8) Uani 1 1 d . . . . .
H24A H 0.6809 1.0746 0.1023 0.048 Uiso 1 1 calc R U . . .
H24B H 0.6535 1.0391 0.1456 0.048 Uiso 1 1 calc R U . . .
H24C H 0.6117 1.1462 0.1259 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4013(2) 0.7887(3) 0.05850(10) 0.0282(7) Uani 1 1 d . . . . .
C31 C 0.4984(3) 0.6653(5) 0.27110(18) 0.0769(16) Uani 1 1 d . . . . .
H31A H 0.5163 0.5966 0.2578 0.092 Uiso 1 1 calc R U . . .
H31B H 0.4705 0.6452 0.2961 0.092 Uiso 1 1 calc R U . . .
C32 C 0.5738(3) 0.7342(5) 0.27867(16) 0.0716(15) Uani 1 1 d . . . . .
H32A H 0.6279 0.6931 0.2738 0.086 Uiso 1 1 calc R U . . .
H32B H 0.5738 0.7619 0.3058 0.086 Uiso 1 1 calc R U . . .
C33 C 0.5624(3) 0.8296(4) 0.24905(16) 0.0616(13) Uani 1 1 d . . . . .
H33A H 0.5486 0.8998 0.2624 0.074 Uiso 1 1 calc R U . . .
H33B H 0.6148 0.8397 0.2329 0.074 Uiso 1 1 calc R U . . .
C34 C 0.4886(3) 0.7903(4) 0.22514(12) 0.0526(12) Uani 1 1 d . . . . .
H34A H 0.4542 0.8539 0.2159 0.063 Uiso 1 1 calc R U . . .
H34B H 0.5100 0.7496 0.2021 0.063 Uiso 1 1 calc R U . . .
O2 O 0.4396(3) 0.7238(4) 0.24736(13) 0.1023(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C26 1.920(3) . ?
Ir1 B1 2.069(3) . ?
Ir1 P2 2.3257(7) . ?
Ir1 P1 2.3303(8) . ?
Ir1 H1 1.47(3) . ?
Ir1 H2 1.47(3) . ?
P1 C1 1.879(3) . ?
P1 C13 1.891(3) . ?
P1 C9 1.886(3) . ?
P2 C8 1.883(3) . ?
P2 C17 1.890(3) . ?
P2 C21 1.892(3) . ?
O1 C26 1.146(4) . ?
N1 C2 1.402(4) . ?
N1 B1 1.427(4) . ?
N1 C1 1.446(4) . ?
N2 C7 1.399(4) . ?
N2 B1 1.431(4) . ?
N2 C8 1.448(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.384(4) . ?
C2 C7 1.414(4) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.534(4) . ?
C9 C11 1.537(4) . ?
C9 C12 1.540(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.535(5) . ?
C13 C14 1.542(5) . ?
C13 C15 1.541(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.533(4) . ?
C17 C18 1.534(5) . ?
C17 C19 1.542(4) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.529(5) . ?
C21 C22 1.534(5) . ?
C21 C24 1.540(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 O2 1.414(6) . ?
C31 C32 1.460(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.550(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.486(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O2 1.346(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 Ir1 B1 176.51(14) . . ?
C26 Ir1 P2 102.11(10) . . ?
B1 Ir1 P2 77.28(10) . . ?
C26 Ir1 P1 103.12(10) . . ?
B1 Ir1 P1 77.39(10) . . ?
P2 Ir1 P1 154.65(3) . . ?
C26 Ir1 H1 97.0(16) . . ?
B1 Ir1 H1 79.6(16) . . ?
P2 Ir1 H1 87.4(16) . . ?
P1 Ir1 H1 87.1(16) . . ?
C26 Ir1 H2 90.9(15) . . ?
B1 Ir1 H2 92.5(15) . . ?
P2 Ir1 H2 93.2(16) . . ?
P1 Ir1 H2 88.9(16) . . ?
H1 Ir1 H2 172(2) . . ?
C1 P1 C13 102.14(14) . . ?
C1 P1 C9 102.19(14) . . ?
C13 P1 C9 110.60(14) . . ?
C1 P1 Ir1 107.63(10) . . ?
C13 P1 Ir1 117.27(11) . . ?
C9 P1 Ir1 114.95(10) . . ?
C8 P2 C17 102.86(14) . . ?
C8 P2 C21 102.49(14) . . ?
C17 P2 C21 110.13(14) . . ?
C8 P2 Ir1 107.60(10) . . ?
C17 P2 Ir1 114.64(10) . . ?
C21 P2 Ir1 117.29(10) . . ?
C2 N1 B1 108.9(3) . . ?
C2 N1 C1 126.9(2) . . ?
B1 N1 C1 119.6(2) . . ?
C7 N2 B1 108.8(2) . . ?
C7 N2 C8 128.7(2) . . ?
B1 N2 C8 119.6(2) . . ?
N1 B1 N2 106.0(3) . . ?
N1 B1 Ir1 126.6(2) . . ?
N2 B1 Ir1 126.6(2) . . ?
N1 C1 P1 105.65(19) . . ?
N1 C1 H1A 110.6 . . ?
P1 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
P1 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
C3 C2 N1 130.9(3) . . ?
C3 C2 C7 121.1(3) . . ?
N1 C2 C7 108.0(3) . . ?
C2 C3 C4 118.0(3) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 118.2(3) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 N2 131.5(3) . . ?
C6 C7 C2 120.4(3) . . ?
N2 C7 C2 108.1(3) . . ?
N2 C8 P2 105.60(19) . . ?
N2 C8 H8A 110.6 . . ?
P2 C8 H8A 110.6 . . ?
N2 C8 H8B 110.6 . . ?
P2 C8 H8B 110.6 . . ?
H8A C8 H8B 108.8 . . ?
C10 C9 C11 108.6(3) . . ?
C10 C9 C12 108.3(3) . . ?
C11 C9 C12 108.1(3) . . ?
C10 C9 P1 114.6(2) . . ?
C11 C9 P1 109.9(2) . . ?
C12 C9 P1 107.2(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C14 108.6(3) . . ?
C16 C13 C15 109.8(3) . . ?
C14 C13 C15 107.0(3) . . ?
C16 C13 P1 109.2(2) . . ?
C14 C13 P1 107.6(2) . . ?
C15 C13 P1 114.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 108.3(3) . . ?
C20 C17 C19 109.1(3) . . ?
C18 C17 C19 108.1(3) . . ?
C20 C17 P2 114.3(2) . . ?
C18 C17 P2 106.8(2) . . ?
C19 C17 P2 110.1(2) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 107.9(3) . . ?
C23 C21 C24 110.0(3) . . ?
C22 C21 C24 107.0(3) . . ?
C23 C21 P2 110.4(2) . . ?
C22 C21 P2 107.8(2) . . ?
C24 C21 P2 113.5(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C26 Ir1 179.4(3) . . ?
O2 C31 C32 109.4(5) . . ?
O2 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
O2 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 C33 102.7(4) . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C34 C33 C32 102.1(4) . . ?
C34 C33 H33A 111.4 . . ?
C32 C33 H33A 111.4 . . ?
C34 C33 H33B 111.4 . . ?
C32 C33 H33B 111.4 . . ?
H33A C33 H33B 109.2 . . ?
O2 C34 C33 108.4(4) . . ?
O2 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
O2 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C34 O2 C31 105.1(4) . . ?

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
C2 N1 B1 N2 3.4(3) . . . . ?
C1 N1 B1 N2 160.8(3) . . . . ?
C2 N1 B1 Ir1 -167.2(2) . . . . ?
C1 N1 B1 Ir1 -9.7(4) . . . . ?
C7 N2 B1 N1 -4.4(3) . . . . ?
C8 N2 B1 N1 -166.6(3) . . . . ?
C7 N2 B1 Ir1 166.2(2) . . . . ?
C8 N2 B1 Ir1 4.0(4) . . . . ?
C2 N1 C1 P1 170.7(3) . . . . ?
B1 N1 C1 P1 17.7(3) . . . . ?
C13 P1 C1 N1 -141.9(2) . . . . ?
C9 P1 C1 N1 103.6(2) . . . . ?
Ir1 P1 C1 N1 -17.9(2) . . . . ?
B1 N1 C2 C3 178.4(3) . . . . ?
C1 N1 C2 C3 23.1(5) . . . . ?
B1 N1 C2 C7 -1.2(3) . . . . ?
C1 N1 C2 C7 -156.6(3) . . . . ?
N1 C2 C3 C4 -179.4(3) . . . . ?
C7 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C5 C6 C7 N2 -178.6(3) . . . . ?
C5 C6 C7 C2 1.0(4) . . . . ?
B1 N2 C7 C6 -176.6(3) . . . . ?
C8 N2 C7 C6 -16.5(5) . . . . ?
B1 N2 C7 C2 3.7(3) . . . . ?
C8 N2 C7 C2 163.8(3) . . . . ?
C3 C2 C7 C6 -1.0(5) . . . . ?
N1 C2 C7 C6 178.7(3) . . . . ?
C3 C2 C7 N2 178.8(3) . . . . ?
N1 C2 C7 N2 -1.6(3) . . . . ?
C7 N2 C8 P2 -173.5(2) . . . . ?
B1 N2 C8 P2 -15.3(3) . . . . ?
C17 P2 C8 N2 -102.6(2) . . . . ?
C21 P2 C8 N2 143.0(2) . . . . ?
Ir1 P2 C8 N2 18.8(2) . . . . ?
C1 P1 C9 C10 67.2(3) . . . . ?
C13 P1 C9 C10 -41.0(3) . . . . ?
Ir1 P1 C9 C10 -176.59(19) . . . . ?
C1 P1 C9 C11 -170.3(2) . . . . ?
C13 P1 C9 C11 81.6(2) . . . . ?
Ir1 P1 C9 C11 -54.0(2) . . . . ?
C1 P1 C9 C12 -53.0(2) . . . . ?
C13 P1 C9 C12 -161.1(2) . . . . ?
Ir1 P1 C9 C12 63.2(2) . . . . ?
C1 P1 C13 C16 -165.6(2) . . . . ?
C9 P1 C13 C16 -57.5(3) . . . . ?
Ir1 P1 C13 C16 77.0(2) . . . . ?
C1 P1 C13 C14 76.7(3) . . . . ?
C9 P1 C13 C14 -175.2(2) . . . . ?
Ir1 P1 C13 C14 -40.7(3) . . . . ?
C1 P1 C13 C15 -42.0(3) . . . . ?
C9 P1 C13 C15 66.1(3) . . . . ?
Ir1 P1 C13 C15 -159.4(2) . . . . ?
C8 P2 C17 C20 -66.1(3) . . . . ?
C21 P2 C17 C20 42.5(3) . . . . ?
Ir1 P2 C17 C20 177.4(2) . . . . ?
C8 P2 C17 C18 53.6(2) . . . . ?
C21 P2 C17 C18 162.3(2) . . . . ?
Ir1 P2 C17 C18 -62.9(2) . . . . ?
C8 P2 C17 C19 170.7(2) . . . . ?
C21 P2 C17 C19 -80.6(3) . . . . ?
Ir1 P2 C17 C19 54.2(2) . . . . ?
C8 P2 C21 C23 163.1(2) . . . . ?
C17 P2 C21 C23 54.2(3) . . . . ?
Ir1 P2 C21 C23 -79.3(3) . . . . ?
C8 P2 C21 C22 -79.2(2) . . . . ?
C17 P2 C21 C22 171.9(2) . . . . ?
Ir1 P2 C21 C22 38.3(3) . . . . ?
C8 P2 C21 C24 39.1(3) . . . . ?
C17 P2 C21 C24 -69.8(3) . . . . ?
Ir1 P2 C21 C24 156.7(2) . . . . ?
O2 C31 C32 C33 -12.5(6) . . . . ?
C31 C32 C33 C34 -8.2(5) . . . . ?
C32 C33 C34 O2 27.8(5) . . . . ?
C33 C34 O2 C31 -36.5(6) . . . . ?
C32 C31 O2 C34 30.8(7) . . . . ?

_refine_diff_density_max         1.336
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.079


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
