# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1481611'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C28 H53 B Cl Ir N2 P2), 3(C6 H6)'
_chemical_formula_sum            'C130 H230 B4 Cl4 Ir4 N8 P8'
_chemical_formula_weight         3106.81

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'
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'
N N 0.0061 0.0033 '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'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.369(3)
_cell_length_b                   21.885(6)
_cell_length_c                   33.532(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6876(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93.1500
_cell_measurement_reflns_used    15039
_cell_measurement_theta_min      2.6586
_cell_measurement_theta_max      30.6705

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             3164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.079
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.8478
_exptl_absorpt_correction_T_min  0.7701
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            67732
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.061
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7855
_reflns_number_gt                6771
_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       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'

_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)+(0.0160P)²+35.7111P] 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         7855
_refine_ls_number_parameters     400
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.001
_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 0.72960(2) 0.27522(2) 0.12638(2) 0.01334(7) Uani 1 1 d . . . . .
H1 H 0.644(6) 0.262(2) 0.1622(16) 0.016 Uiso 1 1 d . U . . .
Cl1 Cl 0.85767(15) 0.31216(7) 0.06740(4) 0.0241(3) Uani 1 1 d . . . . .
B1 B 0.8509(7) 0.2083(3) 0.1499(2) 0.0208(14) Uani 1 1 d . . . . .
N1 N 0.8804(5) 0.1929(2) 0.19063(14) 0.0182(10) Uani 1 1 d . . . . .
C1 C 0.9727(6) 0.1427(3) 0.19178(18) 0.0210(12) Uani 1 1 d . . . . .
C2 C 1.0345(6) 0.1129(3) 0.2238(2) 0.0263(13) Uani 1 1 d . . . . .
H2 H 1.0156 0.1254 0.2504 0.032 Uiso 1 1 calc R U . . .
C3 C 1.1255(7) 0.0639(3) 0.2157(2) 0.0320(16) Uani 1 1 d . . . . .
H3 H 1.1706 0.0432 0.2372 0.038 Uiso 1 1 calc R U . . .
C4 C 1.1515(7) 0.0447(3) 0.1768(2) 0.0314(15) Uani 1 1 d . . . . .
H4 H 1.2137 0.0112 0.1721 0.038 Uiso 1 1 calc R U . . .
C5 C 1.0879(6) 0.0739(3) 0.1448(2) 0.0255(13) Uani 1 1 d . . . . .
H5 H 1.1039 0.0601 0.1183 0.031 Uiso 1 1 calc R U . . .
C6 C 0.9995(6) 0.1240(3) 0.15225(18) 0.0200(12) Uani 1 1 d . . . . .
N2 N 0.9295(4) 0.1634(2) 0.12609(14) 0.0168(9) Uani 1 1 d . . . . .
C7 C 0.8145(6) 0.2159(2) 0.22731(15) 0.0187(11) Uani 1 1 d . . . . .
H7 H 0.8295 0.1854 0.2488 0.022 Uiso 1 1 calc R U . . .
H7A H 0.7104 0.2195 0.2229 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8713(6) 0.2775(2) 0.24148(17) 0.0219(12) Uani 1 1 d . . . . .
H8 H 0.9749 0.2794 0.2357 0.026 Uiso 1 1 calc R U . . .
H8A H 0.8593 0.2800 0.2708 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7982(6) 0.3334(2) 0.22222(16) 0.0186(11) Uani 1 1 d . . . . .
H9 H 0.8306 0.3699 0.2371 0.022 Uiso 1 1 calc R U . . .
H9A H 0.6945 0.3293 0.2272 0.022 Uiso 1 1 calc R U . . .
P1 P 0.82048(14) 0.35039(6) 0.16847(4) 0.0149(3) Uani 1 1 d . . . . .
C10 C 0.6977(6) 0.4193(2) 0.16402(18) 0.0224(12) Uani 1 1 d . . . . .
C11 C 0.6918(7) 0.4410(3) 0.12049(19) 0.0287(14) Uani 1 1 d . . . . .
H11 H 0.6750 0.4059 0.1030 0.043 Uiso 1 1 calc R U . . .
H11A H 0.7826 0.4604 0.1134 0.043 Uiso 1 1 calc R U . . .
H11B H 0.6141 0.4706 0.1173 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7371(7) 0.4732(3) 0.1906(2) 0.0285(14) Uani 1 1 d . . . . .
H12 H 0.6660 0.5057 0.1875 0.043 Uiso 1 1 calc R U . . .
H12A H 0.8314 0.4887 0.1830 0.043 Uiso 1 1 calc R U . . .
H12B H 0.7393 0.4599 0.2185 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5467(6) 0.3979(3) 0.17528(18) 0.0234(13) Uani 1 1 d . . . . .
H13 H 0.4770 0.4288 0.1671 0.035 Uiso 1 1 calc R U . . .
H13A H 0.5410 0.3920 0.2042 0.035 Uiso 1 1 calc R U . . .
H13B H 0.5258 0.3592 0.1617 0.035 Uiso 1 1 calc R U . . .
C14 C 1.0144(6) 0.3744(3) 0.16478(17) 0.0200(12) Uani 1 1 d . . . . .
C15 C 1.0417(7) 0.4183(3) 0.12971(18) 0.0274(14) Uani 1 1 d . . . . .
H15 H 1.1448 0.4227 0.1256 0.041 Uiso 1 1 calc R U . . .
H15A H 1.0003 0.4584 0.1358 0.041 Uiso 1 1 calc R U . . .
H15B H 0.9976 0.4019 0.1055 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0704(6) 0.4054(3) 0.20288(18) 0.0254(13) Uani 1 1 d . . . . .
H16 H 1.0610 0.3772 0.2254 0.038 Uiso 1 1 calc R U . . .
H16A H 1.0148 0.4424 0.2082 0.038 Uiso 1 1 calc R U . . .
H16B H 1.1711 0.4162 0.1993 0.038 Uiso 1 1 calc R U . . .
C17 C 1.1001(6) 0.3160(3) 0.15721(18) 0.0236(13) Uani 1 1 d . . . . .
H17 H 1.0756 0.2995 0.1309 0.035 Uiso 1 1 calc R U . . .
H17A H 1.0772 0.2857 0.1778 0.035 Uiso 1 1 calc R U . . .
H17B H 1.2023 0.3253 0.1581 0.035 Uiso 1 1 calc R U . . .
C18 C 0.9386(6) 0.1553(3) 0.08304(17) 0.0204(12) Uani 1 1 d . . . . .
H18 H 1.0283 0.1334 0.0768 0.025 Uiso 1 1 calc R U . . .
H18A H 0.9441 0.1960 0.0703 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8143(6) 0.1202(3) 0.06455(18) 0.0228(12) Uani 1 1 d . . . . .
H19 H 0.7812 0.0890 0.0838 0.027 Uiso 1 1 calc R U . . .
H19A H 0.8490 0.0985 0.0405 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6862(6) 0.1606(3) 0.05267(16) 0.0198(12) Uani 1 1 d . . . . .
H20 H 0.6150 0.1340 0.0395 0.024 Uiso 1 1 calc R U . . .
H20A H 0.7202 0.1900 0.0323 0.024 Uiso 1 1 calc R U . . .
P2 P 0.59247(14) 0.20465(6) 0.09130(4) 0.0158(3) Uani 1 1 d . . . . .
C21 C 0.4946(6) 0.1466(2) 0.12321(17) 0.0179(11) Uani 1 1 d . . . . .
C22 C 0.3746(6) 0.1782(3) 0.14728(18) 0.0231(12) Uani 1 1 d . . . . .
H22 H 0.3366 0.1496 0.1671 0.035 Uiso 1 1 calc R U . . .
H22A H 0.2980 0.1907 0.1291 0.035 Uiso 1 1 calc R U . . .
H22B H 0.4133 0.2143 0.1608 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5959(6) 0.1184(3) 0.15427(17) 0.0224(12) Uani 1 1 d . . . . .
H23 H 0.5444 0.0875 0.1698 0.034 Uiso 1 1 calc R U . . .
H23A H 0.6311 0.1504 0.1721 0.034 Uiso 1 1 calc R U . . .
H23B H 0.6767 0.0991 0.1406 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4347(6) 0.0935(3) 0.09812(18) 0.0235(13) Uani 1 1 d . . . . .
H24 H 0.5138 0.0710 0.0858 0.035 Uiso 1 1 calc R U . . .
H24A H 0.3722 0.1098 0.0772 0.035 Uiso 1 1 calc R U . . .
H24B H 0.3801 0.0659 0.1153 0.035 Uiso 1 1 calc R U . . .
C25 C 0.4548(6) 0.2490(3) 0.06094(17) 0.0183(12) Uani 1 1 d . . . . .
C26 C 0.5270(6) 0.2744(3) 0.02278(17) 0.0231(12) Uani 1 1 d . . . . .
H26 H 0.5376 0.2415 0.0032 0.035 Uiso 1 1 calc R U . . .
H26A H 0.6213 0.2908 0.0296 0.035 Uiso 1 1 calc R U . . .
H26B H 0.4679 0.3070 0.0115 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4089(6) 0.3041(3) 0.08619(17) 0.0239(13) Uani 1 1 d . . . . .
H27 H 0.3328 0.3263 0.0724 0.036 Uiso 1 1 calc R U . . .
H27A H 0.4908 0.3313 0.0902 0.036 Uiso 1 1 calc R U . . .
H27B H 0.3738 0.2898 0.1121 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3250(6) 0.2132(3) 0.04681(19) 0.0285(14) Uani 1 1 d . . . . .
H28 H 0.2705 0.1990 0.0700 0.043 Uiso 1 1 calc R U . . .
H28A H 0.3564 0.1779 0.0311 0.043 Uiso 1 1 calc R U . . .
H28B H 0.2645 0.2396 0.0303 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1588(10) 0.0168(6) 0.0227(4) 0.057(3) Uani 0.5 1 d G U P A -1
H29 H 0.0626 0.0269 0.0288 0.068 Uiso 0.5 1 calc R U P A -1
C30 C 0.2381(14) 0.0541(5) -0.0024(4) 0.062(3) Uani 0.5 1 d G U P A -1
H30 H 0.1961 0.0897 -0.0136 0.074 Uiso 0.5 1 calc R U P A -1
C31 C 0.3789(13) 0.0393(5) -0.0113(3) 0.066(3) Uani 0.5 1 d G U P A -1
H31 H 0.4331 0.0648 -0.0285 0.080 Uiso 0.5 1 calc R U P A -1
C32 C 0.4403(10) -0.0128(6) 0.0051(4) 0.066(3) Uani 0.5 1 d G U P A -1
H32 H 0.5366 -0.0229 -0.0010 0.080 Uiso 0.5 1 calc R U P A -1
C33 C 0.3610(13) -0.0501(4) 0.0303(3) 0.057(3) Uani 0.5 1 d G U P A -1
H33 H 0.4030 -0.0857 0.0414 0.069 Uiso 0.5 1 calc R U P A -1
C34 C 0.2202(13) -0.0353(5) 0.0391(3) 0.057(3) Uani 0.5 1 d G U P A -1
H34 H 0.1660 -0.0608 0.0563 0.069 Uiso 0.5 1 calc R U P A -1
C35 C 0.0863(18) 0.0452(7) -0.0149(5) 0.048(3) Uani 0.5 1 d . U P B 2
H35 H 0.1457 0.0765 -0.0254 0.058 Uiso 0.5 1 calc R U P B 2
C36 C 0.126(2) 0.0169(9) 0.0197(6) 0.055(2) Uani 0.5 1 d . U P B 2
H36 H 0.2109 0.0284 0.0331 0.066 Uiso 0.5 1 calc R U P B 2
C37 C 0.0368(17) -0.0299(7) 0.0351(5) 0.045(3) Uani 0.5 1 d . U P B 2
H37 H 0.0617 -0.0505 0.0590 0.054 Uiso 0.5 1 calc R U P B 2


_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 2.014(6) . ?
Ir1 P2 2.3279(14) . ?
Ir1 P1 2.3288(14) . ?
Ir1 Cl1 2.4505(15) . ?
Ir1 H1 1.47(6) . ?
B1 N1 1.435(8) . ?
B1 N2 1.463(8) . ?
N1 C1 1.398(7) . ?
N1 C7 1.465(7) . ?
C1 C2 1.383(8) . ?
C1 C6 1.410(8) . ?
C2 C3 1.398(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(8) . ?
C5 H5 0.9500 . ?
C6 N2 1.394(7) . ?
N2 C18 1.457(7) . ?
C7 C8 1.526(7) . ?
C7 H7 0.9900 . ?
C7 H7A 0.9900 . ?
C8 C9 1.544(7) . ?
C8 H8 0.9900 . ?
C8 H8A 0.9900 . ?
C9 P1 1.852(6) . ?
C9 H9 0.9900 . ?
C9 H9A 0.9900 . ?
P1 C14 1.895(6) . ?
P1 C10 1.903(6) . ?
C10 C12 1.525(8) . ?
C10 C11 1.536(8) . ?
C10 C13 1.537(8) . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C17 1.531(8) . ?
C14 C16 1.539(8) . ?
C14 C15 1.540(8) . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.526(7) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C20 1.543(8) . ?
C19 H19 0.9900 . ?
C19 H19A 0.9900 . ?
C20 P2 1.838(6) . ?
C20 H20 0.9900 . ?
C20 H20A 0.9900 . ?
P2 C21 1.897(5) . ?
P2 C25 1.909(6) . ?
C21 C23 1.539(8) . ?
C21 C24 1.541(7) . ?
C21 C22 1.546(7) . ?
C22 H22 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C28 1.523(8) . ?
C25 C27 1.534(8) . ?
C25 C26 1.550(8) . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.36(3) . ?
C35 C37 1.38(2) 5 ?
C35 H35 0.9500 . ?
C36 C37 1.42(2) . ?
C36 H36 0.9500 . ?
C37 C35 1.38(2) 5 ?
C37 H37 0.9500 . ?

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 91.51(19) . . ?
B1 Ir1 P1 94.05(19) . . ?
P2 Ir1 P1 167.59(5) . . ?
B1 Ir1 Cl1 106.2(2) . . ?
P2 Ir1 Cl1 94.67(5) . . ?
P1 Ir1 Cl1 94.42(5) . . ?
B1 Ir1 H1 81(2) . . ?
P2 Ir1 H1 89(2) . . ?
P1 Ir1 H1 81(2) . . ?
Cl1 Ir1 H1 172(2) . . ?
N1 B1 N2 105.3(5) . . ?
N1 B1 Ir1 130.7(4) . . ?
N2 B1 Ir1 124.0(5) . . ?
C1 N1 B1 109.3(5) . . ?
C1 N1 C7 120.5(5) . . ?
B1 N1 C7 129.6(5) . . ?
C2 C1 N1 130.6(6) . . ?
C2 C1 C6 121.3(6) . . ?
N1 C1 C6 108.2(5) . . ?
C1 C2 C3 117.8(6) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.6(6) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 130.6(6) . . ?
N2 C6 C1 109.2(5) . . ?
C5 C6 C1 120.2(5) . . ?
C6 N2 C18 121.3(5) . . ?
C6 N2 B1 108.0(5) . . ?
C18 N2 B1 130.6(5) . . ?
N1 C7 C8 114.7(5) . . ?
N1 C7 H7 108.6 . . ?
C8 C7 H7 108.6 . . ?
N1 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
H7 C7 H7A 107.6 . . ?
C7 C8 C9 114.5(5) . . ?
C7 C8 H8 108.6 . . ?
C9 C8 H8 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
H8 C8 H8A 107.6 . . ?
C8 C9 P1 121.1(4) . . ?
C8 C9 H9 107.1 . . ?
P1 C9 H9 107.1 . . ?
C8 C9 H9A 107.1 . . ?
P1 C9 H9A 107.1 . . ?
H9 C9 H9A 106.8 . . ?
C9 P1 C14 103.1(3) . . ?
C9 P1 C10 99.6(3) . . ?
C14 P1 C10 110.8(3) . . ?
C9 P1 Ir1 114.00(18) . . ?
C14 P1 Ir1 120.45(19) . . ?
C10 P1 Ir1 106.94(19) . . ?
C12 C10 C11 109.0(5) . . ?
C12 C10 C13 108.4(5) . . ?
C11 C10 C13 107.2(5) . . ?
C12 C10 P1 114.9(4) . . ?
C11 C10 P1 109.9(4) . . ?
C13 C10 P1 107.2(4) . . ?
C10 C11 H11 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C12 H12 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C13 H13 109.5 . . ?
C10 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C17 C14 C16 109.1(5) . . ?
C17 C14 C15 107.9(5) . . ?
C16 C14 C15 107.6(5) . . ?
C17 C14 P1 106.4(4) . . ?
C16 C14 P1 113.3(4) . . ?
C15 C14 P1 112.5(4) . . ?
C14 C15 H15 109.5 . . ?
C14 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C16 H16 109.5 . . ?
C14 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C17 H17 109.5 . . ?
C14 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C18 C19 114.8(5) . . ?
N2 C18 H18 108.6 . . ?
C19 C18 H18 108.6 . . ?
N2 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
H18 C18 H18A 107.5 . . ?
C18 C19 C20 114.2(5) . . ?
C18 C19 H19 108.7 . . ?
C20 C19 H19 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
H19 C19 H19A 107.6 . . ?
C19 C20 P2 119.4(4) . . ?
C19 C20 H20 107.5 . . ?
P2 C20 H20 107.5 . . ?
C19 C20 H20A 107.5 . . ?
P2 C20 H20A 107.5 . . ?
H20 C20 H20A 107.0 . . ?
C20 P2 C21 106.1(2) . . ?
C20 P2 C25 102.3(3) . . ?
C21 P2 C25 108.4(2) . . ?
C20 P2 Ir1 116.10(18) . . ?
C21 P2 Ir1 115.21(18) . . ?
C25 P2 Ir1 107.74(18) . . ?
C23 C21 C24 106.9(5) . . ?
C23 C21 C22 105.9(5) . . ?
C24 C21 C22 111.0(4) . . ?
C23 C21 P2 110.6(4) . . ?
C24 C21 P2 111.9(4) . . ?
C22 C21 P2 110.3(4) . . ?
C21 C22 H22 109.5 . . ?
C21 C22 H22A 109.5 . . ?
H22 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C23 H23 109.5 . . ?
C21 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C24 H24 109.5 . . ?
C21 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C28 C25 C27 110.6(5) . . ?
C28 C25 C26 106.1(5) . . ?
C27 C25 C26 107.3(5) . . ?
C28 C25 P2 116.3(4) . . ?
C27 C25 P2 107.1(4) . . ?
C26 C25 P2 109.1(4) . . ?
C25 C26 H26 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C27 H27 109.5 . . ?
C25 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C28 H28 109.5 . . ?
C25 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 H29 120.0 . . ?
C34 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C36 C35 C37 122.2(17) . 5 ?
C36 C35 H35 118.9 . . ?
C37 C35 H35 118.9 5 . ?
C35 C36 C37 118.5(19) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C35 C37 C36 119.2(16) 5 . ?
C35 C37 H37 120.4 5 . ?
C36 C37 H37 120.4 . . ?

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
N2 B1 N1 C1 1.0(6) . . . . ?
Ir1 B1 N1 C1 -179.3(5) . . . . ?
N2 B1 N1 C7 -169.8(5) . . . . ?
Ir1 B1 N1 C7 9.9(9) . . . . ?
B1 N1 C1 C2 177.6(6) . . . . ?
C7 N1 C1 C2 -10.6(9) . . . . ?
B1 N1 C1 C6 -2.1(6) . . . . ?
C7 N1 C1 C6 169.7(5) . . . . ?
N1 C1 C2 C3 -179.1(5) . . . . ?
C6 C1 C2 C3 0.5(8) . . . . ?
C1 C2 C3 C4 -1.2(9) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C3 C4 C5 C6 1.5(9) . . . . ?
C4 C5 C6 N2 175.9(5) . . . . ?
C4 C5 C6 C1 -2.2(8) . . . . ?
C2 C1 C6 N2 -177.3(5) . . . . ?
N1 C1 C6 N2 2.4(6) . . . . ?
C2 C1 C6 C5 1.2(8) . . . . ?
N1 C1 C6 C5 -179.2(5) . . . . ?
C5 C6 N2 C18 1.6(8) . . . . ?
C1 C6 N2 C18 179.8(4) . . . . ?
C5 C6 N2 B1 -180.0(6) . . . . ?
C1 C6 N2 B1 -1.7(6) . . . . ?
N1 B1 N2 C6 0.5(6) . . . . ?
Ir1 B1 N2 C6 -179.3(4) . . . . ?
N1 B1 N2 C18 178.7(5) . . . . ?
Ir1 B1 N2 C18 -1.0(8) . . . . ?
C1 N1 C7 C8 109.2(6) . . . . ?
B1 N1 C7 C8 -80.9(7) . . . . ?
N1 C7 C8 C9 85.5(6) . . . . ?
C7 C8 C9 P1 -67.3(6) . . . . ?
C8 C9 P1 C14 -69.2(5) . . . . ?
C8 C9 P1 C10 176.6(4) . . . . ?
C8 C9 P1 Ir1 63.1(5) . . . . ?
C9 P1 C14 C17 89.3(4) . . . . ?
C10 P1 C14 C17 -164.9(4) . . . . ?
Ir1 P1 C14 C17 -39.1(4) . . . . ?
C9 P1 C14 C16 -30.5(5) . . . . ?
C10 P1 C14 C16 75.3(5) . . . . ?
Ir1 P1 C14 C16 -158.9(3) . . . . ?
C9 P1 C14 C15 -152.8(4) . . . . ?
C10 P1 C14 C15 -47.0(5) . . . . ?
Ir1 P1 C14 C15 78.8(4) . . . . ?
C6 N2 C18 C19 96.3(6) . . . . ?
B1 N2 C18 C19 -81.7(7) . . . . ?
N2 C18 C19 C20 87.8(6) . . . . ?
C18 C19 C20 P2 -61.0(6) . . . . ?
C19 C20 P2 C21 -69.7(5) . . . . ?
C19 C20 P2 C25 176.8(4) . . . . ?
C19 C20 P2 Ir1 59.7(5) . . . . ?
C20 P2 C21 C23 81.9(4) . . . . ?
C25 P2 C21 C23 -168.8(4) . . . . ?
Ir1 P2 C21 C23 -48.1(4) . . . . ?
C20 P2 C21 C24 -37.2(4) . . . . ?
C25 P2 C21 C24 72.1(4) . . . . ?
Ir1 P2 C21 C24 -167.2(3) . . . . ?
C20 P2 C21 C22 -161.2(4) . . . . ?
C25 P2 C21 C22 -51.9(4) . . . . ?
Ir1 P2 C21 C22 68.8(4) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C37 C35 C36 C37 0(3) 5 . . . ?
C35 C36 C37 C35 0(3) . . . 5 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 Cl1 0.98 2.93 3.679(6) 134.4 .
C15 H15B Cl1 0.98 2.68 3.569(6) 150.4 .
C17 H17 Cl1 0.98 2.96 3.773(6) 140.7 .
C18 H18A Cl1 0.99 2.67 3.555(6) 149.1 .
C23 H23A N1 0.98 2.59 3.354(7) 135.0 .
C26 H26A Cl1 0.98 2.59 3.538(6) 161.5 .
C11 H11 Cl1 0.98 2.93 3.679(6) 134.4 .
C15 H15B Cl1 0.98 2.68 3.569(6) 150.4 .

_refine_diff_density_max         2.669
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.159

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1481612'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H54 B Ir N2 P2'
_chemical_formula_sum            'C28 H54 B Ir N2 P2'
_chemical_formula_weight         683.68

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'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.074(11)
_cell_length_b                   8.348(3)
_cell_length_c                   24.590(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.367(4)
_cell_angle_gamma                90
_cell_volume                     5917(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    93.1500
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.5402
_cell_measurement_theta_max      31.2768

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             2784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.641
_shelx_estimated_absorpt_T_min   0.524
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.9659
_exptl_absorpt_correction_T_min  0.8335
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            23516
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.062
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6773
_reflns_number_gt                5907
_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       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'

_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)+107.4290P] 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         6773
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_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 0.64013(2) 0.46186(3) 0.77981(2) 0.01258(7) Uani 1 1 d . . . . .
H1 H 0.674(2) 0.394(8) 0.755(3) 0.015 Uiso 1 1 d . U . . .
P1 P 0.57517(5) 0.3902(2) 0.68601(7) 0.0122(3) Uani 1 1 d . . . . .
P2 P 0.70672(5) 0.5542(2) 0.86237(7) 0.0138(3) Uani 1 1 d . . . . .
N1 N 0.59939(18) 0.2125(6) 0.8305(2) 0.0157(11) Uani 1 1 d . . . . .
B1 B 0.6166(2) 0.3763(9) 0.8384(3) 0.0149(14) Uani 1 1 d . . . . .
N2 N 0.61779(17) 0.4287(7) 0.8955(3) 0.0167(11) Uani 1 1 d . . . . .
C1 C 0.6031(2) 0.3034(8) 0.9192(3) 0.0157(13) Uani 1 1 d . . . . .
C2 C 0.5997(2) 0.2937(8) 0.9733(3) 0.0196(14) Uani 1 1 d . . . . .
H2 H 0.6075 0.3824 1.0009 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5846(2) 0.1512(8) 0.9859(3) 0.0209(15) Uani 1 1 d . . . . .
H3 H 0.5819 0.1427 1.0225 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5734(2) 0.0217(9) 0.9467(3) 0.0223(15) Uani 1 1 d . . . . .
H4 H 0.5630 -0.0745 0.9564 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5772(2) 0.0299(8) 0.8936(3) 0.0157(13) Uani 1 1 d . . . . .
H5 H 0.5696 -0.0605 0.8669 0.019 Uiso 1 1 calc R U . . .
C6 C 0.5919(2) 0.1691(8) 0.8791(3) 0.0138(12) Uani 1 1 d . . . . .
C7 C 0.5952(2) 0.0983(8) 0.7839(3) 0.0181(14) Uani 1 1 d . . . . .
H7 H 0.6004 -0.0106 0.8021 0.022 Uiso 1 1 calc R U . . .
H7A H 0.6200 0.1197 0.7734 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5488(2) 0.1007(8) 0.7241(3) 0.0167(13) Uani 1 1 d . . . . .
H8 H 0.5250 0.0541 0.7327 0.020 Uiso 1 1 calc R U . . .
H8A H 0.5509 0.0311 0.6930 0.020 Uiso 1 1 calc R U . . .
C9 C 0.5324(2) 0.2687(7) 0.6952(3) 0.0139(12) Uani 1 1 d . . . . .
H9 H 0.5228 0.3291 0.7216 0.017 Uiso 1 1 calc R U . . .
H9A H 0.5046 0.2557 0.6536 0.017 Uiso 1 1 calc R U . . .
C10 C 0.5403(2) 0.5773(8) 0.6475(3) 0.0164(13) Uani 1 1 d . . . . .
C11 C 0.5156(2) 0.6308(9) 0.6842(3) 0.0220(15) Uani 1 1 d . . . . .
H11 H 0.5382 0.6358 0.7288 0.033 Uiso 1 1 calc R U . . .
H11A H 0.4912 0.5536 0.6773 0.033 Uiso 1 1 calc R U . . .
H11B H 0.5018 0.7369 0.6697 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5734(3) 0.7121(8) 0.6516(3) 0.0238(15) Uani 1 1 d . . . . .
H12 H 0.5555 0.8097 0.6326 0.036 Uiso 1 1 calc R U . . .
H12A H 0.5898 0.6798 0.6293 0.036 Uiso 1 1 calc R U . . .
H12B H 0.5959 0.7328 0.6955 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5021(2) 0.5568(9) 0.5784(3) 0.0234(15) Uani 1 1 d . . . . .
H13 H 0.4836 0.6551 0.5640 0.035 Uiso 1 1 calc R U . . .
H13A H 0.4819 0.4668 0.5750 0.035 Uiso 1 1 calc R U . . .
H13B H 0.5166 0.5355 0.5527 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5858(2) 0.2766(8) 0.6272(3) 0.0148(13) Uani 1 1 d . . . . .
C15 C 0.5416(2) 0.1944(8) 0.5754(3) 0.0193(14) Uani 1 1 d . . . . .
H15 H 0.5293 0.1198 0.5945 0.029 Uiso 1 1 calc R U . . .
H15A H 0.5494 0.1355 0.5473 0.029 Uiso 1 1 calc R U . . .
H15B H 0.5182 0.2759 0.5517 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6057(2) 0.3881(8) 0.5971(3) 0.0206(14) Uani 1 1 d . . . . .
H16 H 0.5820 0.4658 0.5705 0.031 Uiso 1 1 calc R U . . .
H16A H 0.6153 0.3251 0.5717 0.031 Uiso 1 1 calc R U . . .
H16B H 0.6326 0.4450 0.6297 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6217(2) 0.1431(9) 0.6609(3) 0.0231(15) Uani 1 1 d . . . . .
H17 H 0.6496 0.1891 0.6959 0.035 Uiso 1 1 calc R U . . .
H17A H 0.6299 0.0928 0.6316 0.035 Uiso 1 1 calc R U . . .
H17B H 0.6084 0.0624 0.6765 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6263(2) 0.5831(8) 0.9269(3) 0.0223(15) Uani 1 1 d . . . . .
H18 H 0.6435 0.5642 0.9725 0.027 Uiso 1 1 calc R U . . .
H18A H 0.5961 0.6312 0.9166 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6530(2) 0.7019(8) 0.9113(3) 0.0221(15) Uani 1 1 d . . . . .
H19 H 0.6562 0.8028 0.9342 0.026 Uiso 1 1 calc R U . . .
H19A H 0.6354 0.7260 0.8660 0.026 Uiso 1 1 calc R U . . .
C20 C 0.7014(2) 0.6392(9) 0.9280(3) 0.0206(14) Uani 1 1 d . . . . .
H20 H 0.7103 0.5557 0.9605 0.025 Uiso 1 1 calc R U . . .
H20A H 0.7238 0.7283 0.9465 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7297(2) 0.7318(9) 0.8374(3) 0.0240(15) Uani 1 1 d . . . . .
C22 C 0.6946(2) 0.8666(8) 0.8226(4) 0.0286(17) Uani 1 1 d . . . . .
H22 H 0.6965 0.9053 0.8614 0.043 Uiso 1 1 calc R U . . .
H22A H 0.6633 0.8264 0.7947 0.043 Uiso 1 1 calc R U . . .
H22B H 0.7016 0.9548 0.8022 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7316(3) 0.6934(10) 0.7783(4) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.7407 0.7895 0.7641 0.055 Uiso 1 1 calc R U . . .
H23A H 0.7010 0.6576 0.7458 0.055 Uiso 1 1 calc R U . . .
H23B H 0.7544 0.6083 0.7870 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7776(2) 0.7924(10) 0.8878(4) 0.0334(19) Uani 1 1 d . . . . .
H24 H 0.7831 0.8996 0.8765 0.050 Uiso 1 1 calc R U . . .
H24A H 0.8017 0.7190 0.8908 0.050 Uiso 1 1 calc R U . . .
H24B H 0.7783 0.7971 0.9281 0.050 Uiso 1 1 calc R U . . .
C25 C 0.7539(2) 0.4010(9) 0.9048(3) 0.0229(15) Uani 1 1 d . . . . .
C26 C 0.7296(2) 0.2566(8) 0.9137(3) 0.0252(16) Uani 1 1 d . . . . .
H26 H 0.7524 0.1726 0.9364 0.038 Uiso 1 1 calc R U . . .
H26A H 0.7063 0.2158 0.8729 0.038 Uiso 1 1 calc R U . . .
H26B H 0.7143 0.2887 0.9376 0.038 Uiso 1 1 calc R U . . .
C27 C 0.7930(2) 0.4566(9) 0.9696(3) 0.0237(15) Uani 1 1 d . . . . .
H27 H 0.8094 0.5478 0.9644 0.036 Uiso 1 1 calc R U . . .
H27A H 0.8148 0.3684 0.9900 0.036 Uiso 1 1 calc R U . . .
H27B H 0.7794 0.4889 0.9955 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7754(3) 0.3483(10) 0.8649(4) 0.0317(18) Uani 1 1 d . . . . .
H28 H 0.7946 0.4352 0.8630 0.048 Uiso 1 1 calc R U . . .
H28A H 0.7506 0.3230 0.8226 0.048 Uiso 1 1 calc R U . . .
H28B H 0.7946 0.2532 0.8835 0.048 Uiso 1 1 calc R U . . .
H1A H 0.606(3) 0.546(10) 0.796(4) 0.038 Uiso 1 1 d . U . . .


_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 2.073(7) . ?
Ir1 P2 2.2761(16) . ?
Ir1 P1 2.3312(16) . ?
Ir1 H1 1.63(7) . ?
Ir1 H1A 1.53(8) . ?
P1 C9 1.841(6) . ?
P1 C10 1.897(7) . ?
P1 C14 1.901(6) . ?
P2 C20 1.850(7) . ?
P2 C25 1.888(7) . ?
P2 C21 1.900(8) . ?
N1 C6 1.381(8) . ?
N1 C7 1.446(8) . ?
N1 B1 1.457(9) . ?
B1 N2 1.452(9) . ?
N2 C1 1.396(8) . ?
N2 C18 1.457(8) . ?
C1 C2 1.391(9) . ?
C1 C6 1.418(9) . ?
C2 C3 1.382(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(9) . ?
C5 H5 0.9500 . ?
C7 C8 1.519(8) . ?
C7 H7 0.9900 . ?
C7 H7A 0.9900 . ?
C8 C9 1.545(9) . ?
C8 H8 0.9900 . ?
C8 H8A 0.9900 . ?
C9 H9 0.9900 . ?
C9 H9A 0.9900 . ?
C10 C12 1.538(9) . ?
C10 C11 1.550(9) . ?
C10 C13 1.551(8) . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C16 1.525(8) . ?
C14 C17 1.540(9) . ?
C14 C15 1.551(9) . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.496(9) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C20 1.536(9) . ?
C19 H19 0.9900 . ?
C19 H19A 0.9900 . ?
C20 H20 0.9900 . ?
C20 H20A 0.9900 . ?
C21 C23 1.518(10) . ?
C21 C22 1.526(10) . ?
C21 C24 1.541(9) . ?
C22 H22 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.524(10) . ?
C25 C28 1.531(10) . ?
C25 C27 1.551(9) . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 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 91.5(2) . . ?
B1 Ir1 P1 97.0(2) . . ?
P2 Ir1 P1 171.36(6) . . ?
B1 Ir1 H1 135(2) . . ?
P2 Ir1 H1 84(2) . . ?
P1 Ir1 H1 91(2) . . ?
B1 Ir1 H1A 54(3) . . ?
P2 Ir1 H1A 97(3) . . ?
P1 Ir1 H1A 86(3) . . ?
H1 Ir1 H1A 171(4) . . ?
C9 P1 C10 101.5(3) . . ?
C9 P1 C14 105.0(3) . . ?
C10 P1 C14 109.0(3) . . ?
C9 P1 Ir1 114.2(2) . . ?
C10 P1 Ir1 108.8(2) . . ?
C14 P1 Ir1 117.1(2) . . ?
C20 P2 C25 100.6(3) . . ?
C20 P2 C21 102.0(3) . . ?
C25 P2 C21 110.7(3) . . ?
C20 P2 Ir1 116.3(2) . . ?
C25 P2 Ir1 116.1(2) . . ?
C21 P2 Ir1 109.9(2) . . ?
C6 N1 C7 121.7(5) . . ?
C6 N1 B1 110.8(5) . . ?
C7 N1 B1 127.2(5) . . ?
N2 B1 N1 103.6(5) . . ?
N2 B1 Ir1 136.6(5) . . ?
N1 B1 Ir1 119.1(5) . . ?
C1 N2 B1 109.2(5) . . ?
C1 N2 C18 117.3(6) . . ?
B1 N2 C18 133.2(6) . . ?
C2 C1 N2 130.6(6) . . ?
C2 C1 C6 120.3(6) . . ?
N2 C1 C6 109.0(6) . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 121.5(6) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 N1 133.1(6) . . ?
C5 C6 C1 119.5(6) . . ?
N1 C6 C1 107.4(6) . . ?
N1 C7 C8 114.7(5) . . ?
N1 C7 H7 108.6 . . ?
C8 C7 H7 108.6 . . ?
N1 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
H7 C7 H7A 107.6 . . ?
C7 C8 C9 114.6(5) . . ?
C7 C8 H8 108.6 . . ?
C9 C8 H8 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
H8 C8 H8A 107.6 . . ?
C8 C9 P1 116.1(4) . . ?
C8 C9 H9 108.3 . . ?
P1 C9 H9 108.3 . . ?
C8 C9 H9A 108.3 . . ?
P1 C9 H9A 108.3 . . ?
H9 C9 H9A 107.4 . . ?
C12 C10 C11 108.2(5) . . ?
C12 C10 C13 108.9(6) . . ?
C11 C10 C13 106.9(5) . . ?
C12 C10 P1 109.3(4) . . ?
C11 C10 P1 108.2(4) . . ?
C13 C10 P1 115.2(4) . . ?
C10 C11 H11 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C12 H12 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C13 H13 109.5 . . ?
C10 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C16 C14 C17 107.5(5) . . ?
C16 C14 C15 109.2(5) . . ?
C17 C14 C15 106.8(5) . . ?
C16 C14 P1 110.5(4) . . ?
C17 C14 P1 109.5(4) . . ?
C15 C14 P1 113.2(4) . . ?
C14 C15 H15 109.5 . . ?
C14 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C16 H16 109.5 . . ?
C14 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C17 H17 109.5 . . ?
C14 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C18 C19 115.8(6) . . ?
N2 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
N2 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
H18 C18 H18A 107.4 . . ?
C18 C19 C20 111.8(6) . . ?
C18 C19 H19 109.3 . . ?
C20 C19 H19 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
H19 C19 H19A 107.9 . . ?
C19 C20 P2 115.4(5) . . ?
C19 C20 H20 108.4 . . ?
P2 C20 H20 108.4 . . ?
C19 C20 H20A 108.4 . . ?
P2 C20 H20A 108.4 . . ?
H20 C20 H20A 107.5 . . ?
C23 C21 C22 108.1(6) . . ?
C23 C21 C24 109.3(6) . . ?
C22 C21 C24 108.1(6) . . ?
C23 C21 P2 110.8(5) . . ?
C22 C21 P2 106.0(5) . . ?
C24 C21 P2 114.3(5) . . ?
C21 C22 H22 109.5 . . ?
C21 C22 H22A 109.5 . . ?
H22 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C23 H23 109.5 . . ?
C21 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C24 H24 109.5 . . ?
C21 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C26 C25 C28 108.0(6) . . ?
C26 C25 C27 108.8(6) . . ?
C28 C25 C27 109.3(6) . . ?
C26 C25 P2 105.2(5) . . ?
C28 C25 P2 110.9(5) . . ?
C27 C25 P2 114.3(5) . . ?
C25 C26 H26 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C27 H27 109.5 . . ?
C25 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C28 H28 109.5 . . ?
C25 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 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
C6 N1 B1 N2 -1.2(7) . . . . ?
C7 N1 B1 N2 -174.1(5) . . . . ?
C6 N1 B1 Ir1 170.9(4) . . . . ?
C7 N1 B1 Ir1 -2.0(8) . . . . ?
N1 B1 N2 C1 0.9(7) . . . . ?
Ir1 B1 N2 C1 -169.1(6) . . . . ?
N1 B1 N2 C18 -172.0(6) . . . . ?
Ir1 B1 N2 C18 18.0(11) . . . . ?
B1 N2 C1 C2 177.7(6) . . . . ?
C18 N2 C1 C2 -8.2(10) . . . . ?
B1 N2 C1 C6 -0.2(7) . . . . ?
C18 N2 C1 C6 173.9(5) . . . . ?
N2 C1 C2 C3 -178.7(6) . . . . ?
C6 C1 C2 C3 -1.0(9) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C3 C4 C5 C6 -0.4(10) . . . . ?
C4 C5 C6 N1 179.3(6) . . . . ?
C4 C5 C6 C1 -0.1(9) . . . . ?
C7 N1 C6 C5 -5.0(10) . . . . ?
B1 N1 C6 C5 -178.4(6) . . . . ?
C7 N1 C6 C1 174.5(5) . . . . ?
B1 N1 C6 C1 1.1(7) . . . . ?
C2 C1 C6 C5 0.8(9) . . . . ?
N2 C1 C6 C5 179.0(5) . . . . ?
C2 C1 C6 N1 -178.7(6) . . . . ?
N2 C1 C6 N1 -0.5(7) . . . . ?
C6 N1 C7 C8 97.2(7) . . . . ?
B1 N1 C7 C8 -90.6(8) . . . . ?
N1 C7 C8 C9 49.8(8) . . . . ?
C7 C8 C9 P1 49.6(7) . . . . ?
C10 P1 C9 C8 178.2(5) . . . . ?
C14 P1 C9 C8 64.7(5) . . . . ?
Ir1 P1 C9 C8 -64.9(5) . . . . ?
C9 P1 C10 C12 165.0(4) . . . . ?
C14 P1 C10 C12 -84.6(5) . . . . ?
Ir1 P1 C10 C12 44.2(5) . . . . ?
C9 P1 C10 C11 47.4(5) . . . . ?
C14 P1 C10 C11 157.9(4) . . . . ?
Ir1 P1 C10 C11 -73.4(4) . . . . ?
C9 P1 C10 C13 -72.0(5) . . . . ?
C14 P1 C10 C13 38.4(6) . . . . ?
Ir1 P1 C10 C13 167.2(4) . . . . ?
C1 N2 C18 C19 165.3(6) . . . . ?
B1 N2 C18 C19 -22.3(10) . . . . ?
N2 C18 C19 C20 -60.2(8) . . . . ?
C18 C19 C20 P2 99.0(6) . . . . ?
C25 P2 C20 C19 -150.3(5) . . . . ?
C21 P2 C20 C19 95.7(5) . . . . ?
Ir1 P2 C20 C19 -23.9(6) . . . . ?
C20 P2 C25 C26 80.7(5) . . . . ?
C21 P2 C25 C26 -172.1(5) . . . . ?
Ir1 P2 C25 C26 -45.8(5) . . . . ?
C20 P2 C25 C28 -162.8(5) . . . . ?
C21 P2 C25 C28 -55.5(6) . . . . ?
Ir1 P2 C25 C28 70.7(5) . . . . ?
C20 P2 C25 C27 -38.7(6) . . . . ?
C21 P2 C25 C27 68.6(6) . . . . ?
Ir1 P2 C25 C27 -165.1(4) . . . . ?

_refine_diff_density_max         4.029
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.199

_shelxl_version_number           2014-3

