# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1856145'
_audit_update_record             
;
2018-07-16 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H29 Ir N3 O P, C4 H8 O'
_chemical_formula_sum            'C36 H37 Ir N3 O2 P'
_chemical_formula_weight         766.86

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'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.5322(5)
_cell_length_b                   10.5191(6)
_cell_length_c                   26.4134(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.875(3)
_cell_angle_gamma                90
_cell_volume                     3146.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1640
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      21.56

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.331
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8126
_exptl_absorpt_correction_T_max  0.9184
_exptl_absorpt_process_details   
; 
program SADABS, Bruker (2001). 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-Nonius X8kappa APEX II CCD area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            21544
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5648
_reflns_number_gt                3769
_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 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_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)+(0.0315P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5648
_refine_ls_number_parameters     436
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.000
_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 0.81883(3) 0.21798(3) 0.16170(2) 0.02471(10) Uani 1 1 d . . . . .
P1 P 0.98373(17) 0.0973(2) 0.16202(7) 0.0265(5) Uani 1 1 d . . . . .
O1 O 0.7013(5) 0.0719(6) 0.0700(2) 0.0498(18) Uani 1 1 d . . . . .
N1 N 0.6119(5) 0.4078(6) 0.1246(2) 0.0290(16) Uani 1 1 d . . . . .
N2 N 0.6920(5) 0.4322(6) 0.2034(2) 0.0282(16) Uani 1 1 d . . . . .
N3 N 0.9266(5) 0.3029(6) 0.2272(2) 0.0249(15) Uani 1 1 d . . . . .
C1 C 0.6954(6) 0.3556(7) 0.1625(3) 0.0250(18) Uani 1 1 d . . . . .
C2 C 0.6103(7) 0.5287(8) 0.1911(3) 0.035(2) Uani 1 1 d . . . . .
H2 H 0.592695 0.593531 0.213563 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5610(7) 0.5130(8) 0.1418(3) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.501707 0.565005 0.122122 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5771(6) 0.3545(8) 0.0735(3) 0.033(2) Uani 1 1 d . . . . .
C5 C 0.6391(7) 0.3876(8) 0.0352(3) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.6054(7) 0.3307(9) -0.0130(3) 0.042(2) Uani 1 1 d . . . . .
H6 H 0.646268 0.353367 -0.039724 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5161(7) 0.2436(8) -0.0234(3) 0.035(2) Uani 1 1 d . . . . .
C8 C 0.4540(6) 0.2140(8) 0.0163(3) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.390392 0.155188 0.009776 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4841(6) 0.2691(8) 0.0647(3) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.7384(7) 0.4827(9) 0.0453(3) 0.053(3) Uani 1 1 d . . . . .
H10A H 0.706676 0.566868 0.050961 0.080 Uiso 1 1 calc R U . . .
H10B H 0.777804 0.486097 0.015514 0.080 Uiso 1 1 calc R U . . .
H10C H 0.795453 0.457159 0.075967 0.080 Uiso 1 1 calc R U . . .
C11 C 0.4850(8) 0.1765(9) -0.0746(3) 0.053(3) Uani 1 1 d . . . . .
H11A H 0.536249 0.207245 -0.097632 0.079 Uiso 1 1 calc R U . . .
H11B H 0.402388 0.193901 -0.089991 0.079 Uiso 1 1 calc R U . . .
H11C H 0.496124 0.084738 -0.069400 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4206(7) 0.2312(9) 0.1071(3) 0.051(3) Uani 1 1 d . . . . .
H12A H 0.478225 0.216522 0.138943 0.077 Uiso 1 1 calc R U . . .
H12B H 0.375669 0.153064 0.097349 0.077 Uiso 1 1 calc R U . . .
H12C H 0.366470 0.299330 0.112786 0.077 Uiso 1 1 calc R U . . .
C13 C 0.7564(6) 0.4051(8) 0.2557(2) 0.032(2) Uani 1 1 d . . . . .
H13A H 0.722466 0.327823 0.268548 0.038 Uiso 1 1 calc R U . . .
H13B H 0.744018 0.476526 0.278495 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8871(7) 0.3856(7) 0.2595(3) 0.0280(19) Uani 1 1 d . . . . .
C15 C 0.9611(7) 0.4492(8) 0.2983(3) 0.033(2) Uani 1 1 d . . . . .
H15 H 0.930241 0.506458 0.320228 0.040 Uiso 1 1 calc R U . . .
C16 C 1.0825(7) 0.4277(8) 0.3048(3) 0.036(2) Uani 1 1 d . . . . .
H16 H 1.135315 0.473978 0.330166 0.043 Uiso 1 1 calc R U . . .
C17 C 1.1247(7) 0.3417(8) 0.2754(3) 0.037(2) Uani 1 1 d . . . . .
H17 H 1.207538 0.328170 0.280165 0.044 Uiso 1 1 calc R U . . .
C18 C 1.0462(6) 0.2685(8) 0.2362(3) 0.0254(17) Uani 1 1 d . . . . .
C19 C 1.0873(6) 0.1731(7) 0.2089(3) 0.0278(19) Uani 1 1 d . . . . .
H19 H 1.168213 0.149359 0.215343 0.033 Uiso 1 1 calc R U . . .
C20 C 0.9765(6) -0.0720(7) 0.1760(3) 0.0241(18) Uani 1 1 d . . . . .
C21 C 1.0385(7) -0.1236(8) 0.2219(3) 0.037(2) Uani 1 1 d . . . . .
H21 H 1.088951 -0.071249 0.245798 0.044 Uiso 1 1 calc R U . . .
C22 C 1.0261(7) -0.2523(8) 0.2325(3) 0.040(2) Uani 1 1 d . . . . .
H22 H 1.068332 -0.287254 0.263797 0.048 Uiso 1 1 calc R U . . .
C23 C 0.9535(8) -0.3286(9) 0.1982(3) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.946841 -0.416515 0.205454 0.058 Uiso 1 1 calc R U . . .
C24 C 0.8904(7) -0.2780(9) 0.1533(3) 0.044(2) Uani 1 1 d . . . . .
H24 H 0.839240 -0.330649 0.129766 0.053 Uiso 1 1 calc R U . . .
C25 C 0.9015(7) -0.1524(9) 0.1427(3) 0.038(2) Uani 1 1 d . . . . .
H25 H 0.856868 -0.118455 0.111710 0.046 Uiso 1 1 calc R U . . .
C26 C 1.0417(7) 0.0901(8) 0.1020(3) 0.032(2) Uani 1 1 d . . . . .
C27 C 1.1248(7) 0.0035(9) 0.0951(3) 0.038(2) Uani 1 1 d . . . . .
H27 H 1.151158 -0.057341 0.121334 0.046 Uiso 1 1 calc R U . . .
C28 C 1.1717(7) 0.0023(10) 0.0508(3) 0.044(2) Uani 1 1 d . . . . .
H28 H 1.228608 -0.060072 0.046476 0.053 Uiso 1 1 calc R U . . .
C29 C 1.1364(8) 0.0903(10) 0.0133(3) 0.053(3) Uani 1 1 d . . . . .
H29 H 1.170582 0.090939 -0.016765 0.063 Uiso 1 1 calc R U . . .
C30 C 1.0525(9) 0.1771(9) 0.0187(3) 0.050(3) Uani 1 1 d . . . . .
H30 H 1.026500 0.236555 -0.008076 0.060 Uiso 1 1 calc R U . . .
C31 C 1.0039(7) 0.1799(8) 0.0634(3) 0.042(2) Uani 1 1 d . . . . .
H31 H 0.946306 0.241673 0.067459 0.050 Uiso 1 1 calc R U . . .
C32 C 0.7425(7) 0.1336(8) 0.1050(3) 0.036(2) Uani 1 1 d . . . . .
O2A O 0.1981(13) 0.6663(15) 0.1243(6) 0.076(3) Uani 0.5 1 d D U P A 1
C33A C 0.140(3) 0.618(3) 0.0760(11) 0.068(3) Uani 0.5 1 d D U P A 1
H33A H 0.185244 0.640600 0.049133 0.081 Uiso 0.5 1 calc R U P A 1
H33B H 0.060622 0.657682 0.066684 0.081 Uiso 0.5 1 calc R U P A 1
C34A C 0.126(2) 0.483(2) 0.0773(8) 0.069(3) Uani 0.5 1 d D U P A 1
H34A H 0.180394 0.440677 0.057493 0.083 Uiso 0.5 1 calc R U P A 1
H34B H 0.044267 0.457792 0.062497 0.083 Uiso 0.5 1 calc R U P A 1
C35A C 0.156(2) 0.449(3) 0.1308(9) 0.075(3) Uani 0.5 1 d D U P A 1
H35A H 0.204919 0.371559 0.135433 0.090 Uiso 0.5 1 calc R U P A 1
H35B H 0.083362 0.433844 0.144780 0.090 Uiso 0.5 1 calc R U P A 1
C36A C 0.221(3) 0.556(2) 0.1569(13) 0.075(3) Uani 0.5 1 d D U P A 1
H36A H 0.195564 0.571648 0.190131 0.089 Uiso 0.5 1 calc R U P A 1
H36B H 0.306415 0.536468 0.164065 0.089 Uiso 0.5 1 calc R U P A 1
O2B O 0.2687(13) 0.6182(15) 0.1232(5) 0.080(3) Uani 0.5 1 d D U P B 2
C33B C 0.167(2) 0.625(3) 0.0808(12) 0.068(3) Uani 0.5 1 d D U P B 2
H33C H 0.127779 0.708670 0.082280 0.082 Uiso 0.5 1 calc R U P B 2
H33D H 0.195173 0.620950 0.047763 0.082 Uiso 0.5 1 calc R U P B 2
C34B C 0.0797(19) 0.5249(19) 0.0816(8) 0.068(3) Uani 0.5 1 d D U P B 2
H34C H 0.074414 0.469203 0.051004 0.081 Uiso 0.5 1 calc R U P B 2
H34D H 0.000757 0.561648 0.081835 0.081 Uiso 0.5 1 calc R U P B 2
C35B C 0.122(2) 0.453(4) 0.1292(10) 0.072(3) Uani 0.5 1 d D U P B 2
H35C H 0.143915 0.365364 0.121046 0.087 Uiso 0.5 1 calc R U P B 2
H35D H 0.060111 0.448659 0.150468 0.087 Uiso 0.5 1 calc R U P B 2
C36B C 0.227(3) 0.523(3) 0.1567(12) 0.074(3) Uani 0.5 1 d D U P B 2
H36C H 0.206065 0.566138 0.187127 0.089 Uiso 0.5 1 calc R U P B 2
H36D H 0.290857 0.461672 0.169169 0.089 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 C32 1.818(8) . ?
Ir1 C1 2.034(8) . ?
Ir1 N3 2.127(5) . ?
Ir1 P1 2.285(2) . ?
P1 C19 1.743(7) . ?
P1 C20 1.825(8) . ?
P1 C26 1.834(8) . ?
O1 C32 1.157(8) . ?
N1 C1 1.368(8) . ?
N1 C3 1.369(9) . ?
N1 C4 1.447(9) . ?
N2 C1 1.353(9) . ?
N2 C2 1.381(9) . ?
N2 C13 1.467(8) . ?
N3 C14 1.357(9) . ?
N3 C18 1.402(9) . ?
C2 C3 1.331(10) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.384(11) . ?
C4 C5 1.389(10) . ?
C5 C6 1.393(10) . ?
C5 C10 1.507(11) . ?
C6 C7 1.367(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.412(10) . ?
C7 C11 1.508(10) . ?
C8 C9 1.387(10) . ?
C8 H8 0.9500 . ?
C9 C12 1.504(11) . ?
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 C14 1.506(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.378(10) . ?
C15 C16 1.396(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.343(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.460(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(9) . ?
C20 C25 1.398(10) . ?
C21 C22 1.395(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(11) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.359(11) . ?
C26 C31 1.398(10) . ?
C27 C28 1.378(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.361(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.358(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
O2A C33A 1.42(2) . ?
O2A C36A 1.44(2) . ?
C33A C34A 1.43(2) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.43(2) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.45(2) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
O2B C33B 1.46(2) . ?
O2B C36B 1.48(2) . ?
C33B C34B 1.46(2) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.47(2) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.48(2) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 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
C32 Ir1 C1 97.2(3) . . ?
C32 Ir1 N3 172.9(3) . . ?
C1 Ir1 N3 89.7(2) . . ?
C32 Ir1 P1 90.3(2) . . ?
C1 Ir1 P1 168.3(2) . . ?
N3 Ir1 P1 82.64(16) . . ?
C19 P1 C20 110.7(3) . . ?
C19 P1 C26 108.7(3) . . ?
C20 P1 C26 100.0(4) . . ?
C19 P1 Ir1 101.9(3) . . ?
C20 P1 Ir1 118.2(2) . . ?
C26 P1 Ir1 117.3(3) . . ?
C1 N1 C3 111.6(6) . . ?
C1 N1 C4 124.2(6) . . ?
C3 N1 C4 124.2(6) . . ?
C1 N2 C2 111.8(6) . . ?
C1 N2 C13 123.3(7) . . ?
C2 N2 C13 124.4(6) . . ?
C14 N3 C18 119.7(6) . . ?
C14 N3 Ir1 124.5(5) . . ?
C18 N3 Ir1 115.8(4) . . ?
N2 C1 N1 102.9(6) . . ?
N2 C1 Ir1 124.0(5) . . ?
N1 C1 Ir1 132.5(5) . . ?
C3 C2 N2 106.6(7) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 107.1(7) . . ?
C2 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C9 C4 C5 122.0(7) . . ?
C9 C4 N1 118.5(7) . . ?
C5 C4 N1 119.5(7) . . ?
C4 C5 C6 117.7(8) . . ?
C4 C5 C10 121.1(7) . . ?
C6 C5 C10 121.3(7) . . ?
C7 C6 C5 122.7(8) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C8 117.9(7) . . ?
C6 C7 C11 122.5(8) . . ?
C8 C7 C11 119.6(7) . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C4 C9 C8 118.5(7) . . ?
C4 C9 C12 121.2(7) . . ?
C8 C9 C12 120.2(7) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 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 . . ?
N2 C13 C14 114.4(6) . . ?
N2 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N3 C14 C15 123.0(7) . . ?
N3 C14 C13 119.8(6) . . ?
C15 C14 C13 117.1(7) . . ?
C14 C15 C16 118.6(7) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.5(7) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 N3 121.8(6) . . ?
C19 C18 C17 121.9(7) . . ?
N3 C18 C17 116.3(7) . . ?
C18 C19 P1 116.7(5) . . ?
C18 C19 H19 121.6 . . ?
P1 C19 H19 121.6 . . ?
C21 C20 C25 117.8(7) . . ?
C21 C20 P1 121.4(6) . . ?
C25 C20 P1 120.6(6) . . ?
C20 C21 C22 119.8(8) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.5(8) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.0(9) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.9(9) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C20 121.9(8) . . ?
C24 C25 H25 119.1 . . ?
C20 C25 H25 119.1 . . ?
C27 C26 C31 119.0(8) . . ?
C27 C26 P1 121.7(6) . . ?
C31 C26 P1 119.2(6) . . ?
C26 C27 C28 121.3(9) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 120.1(9) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.0(8) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.7(9) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 118.8(8) . . ?
C26 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
O1 C32 Ir1 174.1(7) . . ?
C33A O2A C36A 104(2) . . ?
O2A C33A C34A 112(2) . . ?
O2A C33A H33A 109.3 . . ?
C34A C33A H33A 109.3 . . ?
O2A C33A H33B 109.3 . . ?
C34A C33A H33B 109.3 . . ?
H33A C33A H33B 107.9 . . ?
C33A C34A C35A 105(2) . . ?
C33A C34A H34A 110.7 . . ?
C35A C34A H34A 110.7 . . ?
C33A C34A H34B 110.7 . . ?
C35A C34A H34B 110.7 . . ?
H34A C34A H34B 108.8 . . ?
C34A C35A C36A 107(3) . . ?
C34A C35A H35A 110.4 . . ?
C36A C35A H35A 110.4 . . ?
C34A C35A H35B 110.4 . . ?
C36A C35A H35B 110.4 . . ?
H35A C35A H35B 108.6 . . ?
O2A C36A C35A 109(2) . . ?
O2A C36A H36A 110.0 . . ?
C35A C36A H36A 110.0 . . ?
O2A C36A H36B 110.0 . . ?
C35A C36A H36B 110.0 . . ?
H36A C36A H36B 108.3 . . ?
C33B O2B C36B 101(2) . . ?
C34B C33B O2B 114(2) . . ?
C34B C33B H33C 108.7 . . ?
O2B C33B H33C 108.7 . . ?
C34B C33B H33D 108.7 . . ?
O2B C33B H33D 108.7 . . ?
H33C C33B H33D 107.6 . . ?
C33B C34B C35B 105(2) . . ?
C33B C34B H34C 110.7 . . ?
C35B C34B H34C 110.7 . . ?
C33B C34B H34D 110.7 . . ?
C35B C34B H34D 110.7 . . ?
H34C C34B H34D 108.8 . . ?
C34B C35B C36B 106(2) . . ?
C34B C35B H35C 110.6 . . ?
C36B C35B H35C 110.6 . . ?
C34B C35B H35D 110.6 . . ?
C36B C35B H35D 110.6 . . ?
H35C C35B H35D 108.7 . . ?
O2B C36B C35B 112(2) . . ?
O2B C36B H36C 109.3 . . ?
C35B C36B H36C 109.3 . . ?
O2B C36B H36D 109.3 . . ?
C35B C36B H36D 109.3 . . ?
H36C C36B H36D 107.9 . . ?

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 N2 C1 N1 -0.5(8) . . . . ?
C13 N2 C1 N1 172.1(6) . . . . ?
C2 N2 C1 Ir1 171.2(5) . . . . ?
C13 N2 C1 Ir1 -16.2(10) . . . . ?
C3 N1 C1 N2 0.7(8) . . . . ?
C4 N1 C1 N2 -176.1(7) . . . . ?
C3 N1 C1 Ir1 -169.9(6) . . . . ?
C4 N1 C1 Ir1 13.2(11) . . . . ?
C1 N2 C2 C3 0.1(9) . . . . ?
C13 N2 C2 C3 -172.5(7) . . . . ?
N2 C2 C3 N1 0.4(9) . . . . ?
C1 N1 C3 C2 -0.7(10) . . . . ?
C4 N1 C3 C2 176.1(7) . . . . ?
C1 N1 C4 C9 90.8(9) . . . . ?
C3 N1 C4 C9 -85.7(10) . . . . ?
C1 N1 C4 C5 -87.6(10) . . . . ?
C3 N1 C4 C5 95.9(10) . . . . ?
C9 C4 C5 C6 -0.6(13) . . . . ?
N1 C4 C5 C6 177.8(7) . . . . ?
C9 C4 C5 C10 178.8(8) . . . . ?
N1 C4 C5 C10 -2.9(12) . . . . ?
C4 C5 C6 C7 -0.9(13) . . . . ?
C10 C5 C6 C7 179.7(8) . . . . ?
C5 C6 C7 C8 1.9(13) . . . . ?
C5 C6 C7 C11 -176.2(8) . . . . ?
C6 C7 C8 C9 -1.4(12) . . . . ?
C11 C7 C8 C9 176.7(7) . . . . ?
C5 C4 C9 C8 1.0(13) . . . . ?
N1 C4 C9 C8 -177.3(7) . . . . ?
C5 C4 C9 C12 178.0(8) . . . . ?
N1 C4 C9 C12 -0.4(12) . . . . ?
C7 C8 C9 C4 0.0(12) . . . . ?
C7 C8 C9 C12 -177.0(8) . . . . ?
C1 N2 C13 C14 55.3(10) . . . . ?
C2 N2 C13 C14 -133.0(8) . . . . ?
C18 N3 C14 C15 7.1(11) . . . . ?
Ir1 N3 C14 C15 -173.0(6) . . . . ?
C18 N3 C14 C13 -169.3(6) . . . . ?
Ir1 N3 C14 C13 10.6(10) . . . . ?
N2 C13 C14 N3 -50.6(10) . . . . ?
N2 C13 C14 C15 132.8(7) . . . . ?
N3 C14 C15 C16 -0.1(12) . . . . ?
C13 C14 C15 C16 176.4(7) . . . . ?
C14 C15 C16 C17 -3.4(12) . . . . ?
C15 C16 C17 C18 -0.1(13) . . . . ?
C14 N3 C18 C19 171.1(7) . . . . ?
Ir1 N3 C18 C19 -8.9(9) . . . . ?
C14 N3 C18 C17 -10.1(10) . . . . ?
Ir1 N3 C18 C17 170.0(5) . . . . ?
C16 C17 C18 C19 -174.3(8) . . . . ?
C16 C17 C18 N3 6.8(11) . . . . ?
N3 C18 C19 P1 0.6(10) . . . . ?
C17 C18 C19 P1 -178.1(6) . . . . ?
C20 P1 C19 C18 -119.9(6) . . . . ?
C26 P1 C19 C18 131.2(6) . . . . ?
Ir1 P1 C19 C18 6.7(6) . . . . ?
C19 P1 C20 C21 6.5(7) . . . . ?
C26 P1 C20 C21 121.0(6) . . . . ?
Ir1 P1 C20 C21 -110.4(6) . . . . ?
C19 P1 C20 C25 -178.3(6) . . . . ?
C26 P1 C20 C25 -63.8(7) . . . . ?
Ir1 P1 C20 C25 64.7(7) . . . . ?
C25 C20 C21 C22 1.4(11) . . . . ?
P1 C20 C21 C22 176.7(6) . . . . ?
C20 C21 C22 C23 0.1(12) . . . . ?
C21 C22 C23 C24 -1.2(13) . . . . ?
C22 C23 C24 C25 0.9(13) . . . . ?
C23 C24 C25 C20 0.6(13) . . . . ?
C21 C20 C25 C24 -1.7(12) . . . . ?
P1 C20 C25 C24 -177.1(6) . . . . ?
C19 P1 C26 C27 77.7(8) . . . . ?
C20 P1 C26 C27 -38.3(7) . . . . ?
Ir1 P1 C26 C27 -167.5(6) . . . . ?
C19 P1 C26 C31 -99.1(7) . . . . ?
C20 P1 C26 C31 144.9(6) . . . . ?
Ir1 P1 C26 C31 15.7(7) . . . . ?
C31 C26 C27 C28 -0.4(12) . . . . ?
P1 C26 C27 C28 -177.2(6) . . . . ?
C26 C27 C28 C29 1.2(13) . . . . ?
C27 C28 C29 C30 -2.0(13) . . . . ?
C28 C29 C30 C31 2.0(14) . . . . ?
C27 C26 C31 C30 0.4(12) . . . . ?
P1 C26 C31 C30 177.2(6) . . . . ?
C29 C30 C31 C26 -1.2(13) . . . . ?
C36A O2A C33A C34A -1(3) . . . . ?
O2A C33A C34A C35A 12(3) . . . . ?
C33A C34A C35A C36A -18(3) . . . . ?
C33A O2A C36A C35A -11(4) . . . . ?
C34A C35A C36A O2A 19(4) . . . . ?
C36B O2B C33B C34B -12(3) . . . . ?
O2B C33B C34B C35B 4(3) . . . . ?
C33B C34B C35B C36B 5(3) . . . . ?
C33B O2B C36B C35B 15(3) . . . . ?
C34B C35B C36B O2B -13(4) . . . . ?

_refine_diff_density_max         0.956
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.161


#==============================================================================0
# start Validation Reply Form


_vrf_PLAT411_2a                  
;
PROBLEM:
Alert level B
PLAT411_ALERT_2_B Short Inter H...H Contact  H6       ..H33D          1.90 Ang. 
RESPONSE: 
This alert B refers to an short intermolecular contact H --- H between an 
aromatic hydrogen H6 of a Mesityl group and one proton H33D of a methylene
group of one of the two moieties in which a THF molecule of crystallization 
solvent appearing disordered was modeled, so it is not a real short contact.

;


# end Validation Reply Form
#==============================================================================0

###END




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
