# 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_pc7
_database_code_depnum_ccdc_archive 'CCDC 1447448'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H44 Ir N P2'
_chemical_formula_weight         913.00

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   9.9433(4)
_cell_length_b                   24.0410(9)
_cell_length_c                   15.8819(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8887(14)
_cell_angle_gamma                90.00
_cell_volume                     3794.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9530
_cell_measurement_theta_min      2.502
_cell_measurement_theta_max      28.43

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    3.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5743
_exptl_absorpt_correction_T_max  0.7073
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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 APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53230
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6681
_reflns_number_gt                6197
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0128P)²+3.0582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6681
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0149
_refine_ls_wR_factor_ref         0.0332
_refine_ls_wR_factor_gt          0.0326
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.470119(8) 0.112112(3) 0.753255(5) 0.00977(3) Uani 1 1 d . . .
C1 C 0.4557(2) 0.02436(8) 0.73296(13) 0.0165(5) Uani 1 1 d . . .
H1 H 0.5415 0.0069 0.7150 0.020 Uiso 1 1 calc R . .
P2 P 0.49360(5) 0.14602(2) 0.61840(3) 0.01110(11) Uani 1 1 d . . .
C2 C 0.4525(2) 0.03536(8) 0.82204(13) 0.0157(4) Uani 1 1 d . . .
H2 H 0.5365 0.0243 0.8541 0.019 Uiso 1 1 calc R . .
C5 C 0.2637(2) 0.11912(9) 0.80258(14) 0.0189(5) Uani 1 1 d . . .
H5 H 0.2347 0.1583 0.8130 0.023 Uiso 1 1 calc R . .
C4 C 0.2409(2) 0.08027(9) 0.87535(14) 0.0214(5) Uani 1 1 d . . .
H4A H 0.1443 0.0703 0.8758 0.026 Uiso 1 1 calc R . .
H4B H 0.2640 0.0998 0.9288 0.026 Uiso 1 1 calc R . .
C3 C 0.3245(2) 0.02716(9) 0.87056(14) 0.0204(5) Uani 1 1 d . . .
H3A H 0.3488 0.0145 0.9284 0.025 Uiso 1 1 calc R . .
H3B H 0.2695 -0.0023 0.8429 0.025 Uiso 1 1 calc R . .
C6 C 0.2528(2) 0.10324(9) 0.71816(14) 0.0192(5) Uani 1 1 d . . .
H6 H 0.2174 0.1332 0.6798 0.023 Uiso 1 1 calc R . .
C7 C 0.2136(2) 0.04490(10) 0.68996(14) 0.0234(5) Uani 1 1 d . . .
H7A H 0.1651 0.0472 0.6346 0.028 Uiso 1 1 calc R . .
H7B H 0.1508 0.0291 0.7307 0.028 Uiso 1 1 calc R . .
C8 C 0.3332(2) 0.00539(9) 0.68239(14) 0.0221(5) Uani 1 1 d . . .
H8A H 0.3069 -0.0321 0.7018 0.027 Uiso 1 1 calc R . .
H8B H 0.3563 0.0024 0.6224 0.027 Uiso 1 1 calc R . .
C21 C 0.6567(2) 0.11993(8) 0.58971(12) 0.0124(4) Uani 1 1 d . . .
C15 C 0.7925(2) -0.03252(9) 0.82304(15) 0.0253(5) Uani 1 1 d . . .
H15 H 0.7938 -0.0690 0.8002 0.030 Uiso 1 1 calc R . .
C14 C 0.8304(2) -0.02604(10) 0.90616(15) 0.0292(6) Uani 1 1 d . . .
H14 H 0.8578 -0.0569 0.9399 0.035 Uiso 1 1 calc R . .
C13 C 0.8273(2) 0.02711(10) 0.93893(14) 0.0255(5) Uani 1 1 d . . .
H13 H 0.8537 0.0335 0.9961 0.031 Uiso 1 1 calc R . .
C12 C 0.7857(2) 0.07096(9) 0.88838(13) 0.0166(5) Uani 1 1 d . . .
H12 H 0.7829 0.1076 0.9106 0.020 Uiso 1 1 calc R . .
C11 C 0.7477(2) 0.06096(8) 0.80434(13) 0.0139(4) Uani 1 1 d . . .
C22 C 0.7358(2) 0.09819(8) 0.65566(12) 0.0121(4) Uani 1 1 d . . .
C83 C 0.4551(3) 0.34693(9) 0.74406(14) 0.0243(5) Uani 1 1 d . . .
H83 H 0.5048 0.3743 0.7153 0.029 Uiso 1 1 calc R . .
C23 C 0.8576(2) 0.07328(9) 0.63503(13) 0.0160(5) Uani 1 1 d . . .
H23 H 0.9135 0.0577 0.6786 0.019 Uiso 1 1 calc R . .
C84 C 0.3239(3) 0.35732(9) 0.76314(14) 0.0273(6) Uani 1 1 d . . .
H84 H 0.2822 0.3912 0.7461 0.033 Uiso 1 1 calc R . .
C24 C 0.8986(2) 0.07074(9) 0.55300(13) 0.0199(5) Uani 1 1 d . . .
H24 H 0.9811 0.0531 0.5408 0.024 Uiso 1 1 calc R . .
C85 C 0.2528(2) 0.31825(9) 0.80719(14) 0.0245(5) Uani 1 1 d . . .
H85 H 0.1618 0.3252 0.8203 0.029 Uiso 1 1 calc R . .
C25 C 0.8200(2) 0.09385(10) 0.48809(13) 0.0216(5) Uani 1 1 d . . .
H25 H 0.8489 0.0927 0.4317 0.026 Uiso 1 1 calc R . .
C86 C 0.3138(2) 0.26883(9) 0.83239(13) 0.0184(5) Uani 1 1 d . . .
H86 H 0.2653 0.2428 0.8645 0.022 Uiso 1 1 calc R . .
C26 C 0.6995(2) 0.11845(9) 0.50682(13) 0.0180(5) Uani 1 1 d . . .
H26 H 0.6450 0.1345 0.4630 0.022 Uiso 1 1 calc R . .
C31 C 0.6962(2) 0.19999(8) 0.82571(12) 0.0136(4) Uani 1 1 d . . .
C32 C 0.7635(2) 0.16142(8) 0.77751(12) 0.0126(4) Uani 1 1 d . . .
C33 C 0.9003(2) 0.17098(9) 0.76514(13) 0.0158(4) Uani 1 1 d . . .
H33 H 0.9493 0.1455 0.7322 0.019 Uiso 1 1 calc R . .
C34 C 0.9655(2) 0.21658(9) 0.79965(13) 0.0177(5) Uani 1 1 d . . .
H34 H 1.0576 0.2228 0.7886 0.021 Uiso 1 1 calc R . .
C35 C 0.8985(2) 0.25338(9) 0.85016(13) 0.0189(5) Uani 1 1 d . . .
H35 H 0.9443 0.2841 0.8753 0.023 Uiso 1 1 calc R . .
C36 C 0.7642(2) 0.24470(9) 0.86338(13) 0.0175(5) Uani 1 1 d . . .
H36 H 0.7172 0.2694 0.8986 0.021 Uiso 1 1 calc R . .
C54 C 0.2091(2) 0.07023(9) 0.41030(13) 0.0207(5) Uani 1 1 d . . .
H54 H 0.1513 0.0543 0.3681 0.025 Uiso 1 1 calc R . .
C55 C 0.1758(2) 0.11976(9) 0.44756(13) 0.0192(5) Uani 1 1 d . . .
H55 H 0.0943 0.1380 0.4312 0.023 Uiso 1 1 calc R . .
C56 C 0.2604(2) 0.14319(9) 0.50887(13) 0.0162(5) Uani 1 1 d . . .
H56 H 0.2356 0.1773 0.5342 0.019 Uiso 1 1 calc R . .
C61 C 0.4965(2) 0.21983(8) 0.58814(12) 0.0146(4) Uani 1 1 d . . .
C62 C 0.3806(2) 0.25226(9) 0.59375(13) 0.0172(5) Uani 1 1 d . . .
H62 H 0.3037 0.2373 0.6195 0.021 Uiso 1 1 calc R . .
C63 C 0.3766(2) 0.30588(9) 0.56230(14) 0.0233(5) Uani 1 1 d . . .
H63 H 0.2955 0.3267 0.5636 0.028 Uiso 1 1 calc R . .
C64 C 0.4905(3) 0.32924(9) 0.52893(14) 0.0256(5) Uani 1 1 d . . .
H64 H 0.4871 0.3657 0.5060 0.031 Uiso 1 1 calc R . .
C65 C 0.6086(3) 0.29936(9) 0.52911(14) 0.0247(5) Uani 1 1 d . . .
H65 H 0.6884 0.3162 0.5099 0.030 Uiso 1 1 calc R . .
C66 C 0.6114(2) 0.24465(9) 0.55723(13) 0.0192(5) Uani 1 1 d . . .
H66 H 0.6926 0.2239 0.5554 0.023 Uiso 1 1 calc R . .
C71 C 0.5000(2) 0.18514(9) 0.95051(13) 0.0164(5) Uani 1 1 d . . .
C72 C 0.5087(2) 0.13349(10) 0.98965(13) 0.0198(5) Uani 1 1 d . . .
H72 H 0.5202 0.1010 0.9565 0.024 Uiso 1 1 calc R . .
C73 C 0.5009(2) 0.12865(11) 1.07642(14) 0.0280(6) Uani 1 1 d . . .
H73 H 0.5067 0.0931 1.1024 0.034 Uiso 1 1 calc R . .
C74 C 0.4847(2) 0.17590(11) 1.12482(14) 0.0310(6) Uani 1 1 d . . .
H74 H 0.4788 0.1728 1.1842 0.037 Uiso 1 1 calc R . .
C75 C 0.4772(2) 0.22739(11) 1.08710(14) 0.0291(6) Uani 1 1 d . . .
H75 H 0.4667 0.2597 1.1207 0.035 Uiso 1 1 calc R . .
C76 C 0.4849(2) 0.23236(10) 1.00059(13) 0.0219(5) Uani 1 1 d . . .
H76 H 0.4798 0.2681 0.9751 0.026 Uiso 1 1 calc R . .
N N 0.75361(18) 0.00924(7) 0.77184(11) 0.0185(4) Uani 1 1 d . . .
C82 C 0.5160(2) 0.29682(9) 0.76638(13) 0.0186(5) Uani 1 1 d . . .
H82 H 0.6059 0.2898 0.7511 0.022 Uiso 1 1 calc R . .
C81 C 0.4463(2) 0.25692(8) 0.81096(13) 0.0152(4) Uani 1 1 d . . .
C C 0.6944(2) 0.10700(8) 0.74700(12) 0.0121(4) Uani 1 1 d . . .
C53 C 0.3273(2) 0.04400(9) 0.43496(14) 0.0226(5) Uani 1 1 d . . .
H53 H 0.3507 0.0096 0.4098 0.027 Uiso 1 1 calc R . .
C52 C 0.4119(2) 0.06743(9) 0.49605(13) 0.0190(5) Uani 1 1 d . . .
H52 H 0.4929 0.0488 0.5124 0.023 Uiso 1 1 calc R . .
C51 C 0.3808(2) 0.11785(8) 0.53408(12) 0.0127(4) Uani 1 1 d . . .
P1 P 0.51838(5) 0.18831(2) 0.83562(3) 0.01226(11) 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
Ir C1 2.138(2) . ?
Ir C2 2.154(2) . ?
Ir C6 2.224(2) . ?
Ir C5 2.227(2) . ?
Ir C 2.239(2) . ?
Ir P1 2.2925(5) . ?
Ir P2 2.3106(5) . ?
C1 C2 1.441(3) . ?
C1 C8 1.507(3) . ?
C1 H1 1.0000 . ?
P2 C21 1.811(2) . ?
P2 C61 1.839(2) . ?
P2 C51 1.847(2) . ?
C2 C3 1.522(3) . ?
C2 H2 1.0000 . ?
C5 C6 1.395(3) . ?
C5 C4 1.509(3) . ?
C5 H5 1.0000 . ?
C4 C3 1.527(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 C7 1.519(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.530(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C21 C22 1.391(3) . ?
C21 C26 1.397(3) . ?
C15 N 1.341(3) . ?
C15 C14 1.370(3) . ?
C15 H15 0.9500 . ?
C14 C13 1.380(3) . ?
C14 H14 0.9500 . ?
C13 C12 1.380(3) . ?
C13 H13 0.9500 . ?
C12 C11 1.396(3) . ?
C12 H12 0.9500 . ?
C11 N 1.348(3) . ?
C11 C 1.518(3) . ?
C22 C23 1.400(3) . ?
C22 C 1.536(3) . ?
C83 C84 1.372(3) . ?
C83 C82 1.389(3) . ?
C83 H83 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C84 C85 1.380(3) . ?
C84 H84 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C85 C86 1.387(3) . ?
C85 H85 0.9500 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9500 . ?
C86 C81 1.401(3) . ?
C86 H86 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.388(3) . ?
C31 C36 1.394(3) . ?
C31 P1 1.803(2) . ?
C32 C33 1.400(3) . ?
C32 C 1.548(3) . ?
C33 C34 1.378(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C54 C55 1.375(3) . ?
C54 C53 1.379(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(3) . ?
C55 H55 0.9500 . ?
C56 C51 1.390(3) . ?
C56 H56 0.9500 . ?
C61 C66 1.393(3) . ?
C61 C62 1.396(3) . ?
C62 C63 1.383(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.390(3) . ?
C71 C76 1.397(3) . ?
C71 P1 1.841(2) . ?
C72 C73 1.388(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.384(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.376(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.384(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C82 C81 1.391(3) . ?
C82 H82 0.9500 . ?
C81 P1 1.836(2) . ?
C53 C52 1.383(3) . ?
C53 H53 0.9500 . ?
C52 C51 1.394(3) . ?
C52 H52 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
C1 Ir C2 39.22(8) . . ?
C1 Ir C6 78.92(8) . . ?
C2 Ir C6 87.16(8) . . ?
C1 Ir C5 94.00(8) . . ?
C2 Ir C5 78.19(8) . . ?
C6 Ir C5 36.53(8) . . ?
C1 Ir C 90.06(8) . . ?
C2 Ir C 94.20(8) . . ?
C6 Ir C 160.83(8) . . ?
C5 Ir C 161.90(8) . . ?
C1 Ir P1 152.39(6) . . ?
C2 Ir P1 114.46(6) . . ?
C6 Ir P1 113.77(6) . . ?
C5 Ir P1 85.23(6) . . ?
C Ir P1 83.06(5) . . ?
C1 Ir P2 102.51(6) . . ?
C2 Ir P2 141.68(6) . . ?
C6 Ir P2 85.90(6) . . ?
C5 Ir P2 114.95(6) . . ?
C Ir P2 81.20(5) . . ?
P1 Ir P2 102.789(19) . . ?
C2 C1 C8 122.35(19) . . ?
C2 C1 Ir 71.00(11) . . ?
C8 C1 Ir 115.33(14) . . ?
C2 C1 H1 113.8 . . ?
C8 C1 H1 113.8 . . ?
Ir C1 H1 113.8 . . ?
C21 P2 C61 104.27(10) . . ?
C21 P2 C51 102.59(9) . . ?
C61 P2 C51 100.29(9) . . ?
C21 P2 Ir 103.28(7) . . ?
C61 P2 Ir 125.84(7) . . ?
C51 P2 Ir 117.73(6) . . ?
C1 C2 C3 121.28(19) . . ?
C1 C2 Ir 69.78(11) . . ?
C3 C2 Ir 116.80(14) . . ?
C1 C2 H2 114.0 . . ?
C3 C2 H2 114.0 . . ?
Ir C2 H2 114.0 . . ?
C6 C5 C4 123.9(2) . . ?
C6 C5 Ir 71.61(12) . . ?
C4 C5 Ir 112.73(14) . . ?
C6 C5 H5 113.8 . . ?
C4 C5 H5 113.8 . . ?
Ir C5 H5 113.8 . . ?
C5 C4 C3 112.53(18) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C2 C3 C4 112.51(18) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C6 C7 123.2(2) . . ?
C5 C6 Ir 71.86(12) . . ?
C7 C6 Ir 113.60(15) . . ?
C5 C6 H6 113.8 . . ?
C7 C6 H6 113.8 . . ?
Ir C6 H6 113.8 . . ?
C6 C7 C8 113.80(18) . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C1 C8 C7 112.76(18) . . ?
C1 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C1 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C22 C21 C26 121.17(19) . . ?
C22 C21 P2 115.45(15) . . ?
C26 C21 P2 123.30(16) . . ?
N C15 C14 124.3(2) . . ?
N C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C15 C14 C13 117.4(2) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N C11 C12 120.74(19) . . ?
N C11 C 117.49(18) . . ?
C12 C11 C 121.74(18) . . ?
C21 C22 C23 117.19(18) . . ?
C21 C22 C 119.79(18) . . ?
C23 C22 C 122.76(18) . . ?
C84 C83 C82 120.7(2) . . ?
C84 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C24 C23 C22 121.6(2) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C83 C84 C85 119.7(2) . . ?
C83 C84 H84 120.2 . . ?
C85 C84 H84 120.2 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C84 C85 C86 120.2(2) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C26 C25 C24 118.9(2) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C85 C86 C81 120.7(2) . . ?
C85 C86 H86 119.6 . . ?
C81 C86 H86 119.6 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C31 C36 121.09(19) . . ?
C32 C31 P1 115.83(15) . . ?
C36 C31 P1 123.08(16) . . ?
C31 C32 C33 117.09(19) . . ?
C31 C32 C 121.39(18) . . ?
C33 C32 C 121.19(18) . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 120.7(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 118.8(2) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C31 120.7(2) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C55 C54 C53 119.3(2) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 120.4(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 121.4(2) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
C66 C61 C62 118.1(2) . . ?
C66 C61 P2 121.72(17) . . ?
C62 C61 P2 120.14(16) . . ?
C63 C62 C61 120.8(2) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 120.1(2) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C65 C64 C63 119.7(2) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.2(2) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.7(2) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
C72 C71 C76 118.5(2) . . ?
C72 C71 P1 118.25(16) . . ?
C76 C71 P1 123.13(17) . . ?
C73 C72 C71 120.9(2) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C74 C73 C72 119.6(2) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C75 C74 C73 120.1(2) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C76 120.4(2) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 120.4(2) . . ?
C75 C76 H76 119.8 . . ?
C71 C76 H76 119.8 . . ?
C15 N C11 118.27(19) . . ?
C83 C82 C81 120.5(2) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C81 C86 118.1(2) . . ?
C82 C81 P1 122.07(17) . . ?
C86 C81 P1 119.70(16) . . ?
C11 C C22 111.53(16) . . ?
C11 C C32 106.62(16) . . ?
C22 C C32 106.42(16) . . ?
C11 C Ir 110.00(13) . . ?
C22 C Ir 110.36(13) . . ?
C32 C Ir 111.82(13) . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C52 C51 121.3(2) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C56 C51 C52 117.23(19) . . ?
C56 C51 P2 123.00(15) . . ?
C52 C51 P2 119.67(16) . . ?
C31 P1 C81 102.63(10) . . ?
C31 P1 C71 102.86(9) . . ?
C81 P1 C71 101.40(9) . . ?
C31 P1 Ir 105.20(7) . . ?
C81 P1 Ir 121.56(7) . . ?
C71 P1 Ir 120.44(7) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_pc25
_database_code_depnum_ccdc_archive 'CCDC 1447449'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H40 Ir N O P2'
_chemical_formula_weight         876.93

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   42.2630(17)
_cell_length_b                   9.1164(4)
_cell_length_c                   18.8750(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.105(3)
_cell_angle_gamma                90.00
_cell_volume                     7267.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      42.85

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_exptl_absorpt_coefficient_mu    3.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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 APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55245
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         0.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6399
_reflns_number_gt                5483
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0226P)²+3.6712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6399
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.371218(4) 0.68136(2) 0.946360(8) 0.02205(6) Uani 1 1 d . A .
P1 P 0.33075(2) 0.80016(13) 0.89185(6) 0.0248(3) Uani 1 1 d . . .
P2 P 0.42025(2) 0.60135(13) 0.98088(6) 0.0234(2) Uani 1 1 d . . .
C C 0.39490(9) 0.7132(5) 0.8462(2) 0.0241(10) Uani 1 1 d . . .
C11 C 0.37608(10) 0.8015(5) 0.7916(2) 0.0291(10) Uani 1 1 d . . .
H H 0.3774(11) 0.795(6) 0.978(3) 0.051(15) Uiso 1 1 d . . .
O8 O 0.32064(19) 0.7021(10) 1.0526(4) 0.0440(8) Uani 0.438(5) 1 d P A 2
C83 C 0.3060(3) 0.6315(15) 1.1113(7) 0.0440(8) Uani 0.438(5) 1 d P A 2
H83A H 0.2903 0.5577 1.0942 0.053 Uiso 0.438(5) 1 calc PR A 2
H83B H 0.2952 0.7044 1.1409 0.053 Uiso 0.438(5) 1 calc PR A 2
C84 C 0.3329(3) 0.5588(18) 1.1530(7) 0.0440(8) Uani 0.438(5) 1 d P A 2
H84A H 0.3291 0.4521 1.1579 0.053 Uiso 0.438(5) 1 calc PR A 2
H84B H 0.3357 0.6027 1.2008 0.053 Uiso 0.438(5) 1 calc PR A 2
C82 C 0.3619(3) 0.5895(16) 1.1074(6) 0.0440(8) Uani 0.438(5) 1 d P A 2
H82A H 0.3731 0.6804 1.1222 0.053 Uiso 0.438(5) 1 calc PR A 2
H82B H 0.3769 0.5062 1.1081 0.053 Uiso 0.438(5) 1 calc PR A 2
O9 O 0.35668(13) 0.4943(8) 1.0748(3) 0.0440(8) Uani 0.562(5) 1 d P A 1
C92 C 0.3367(2) 0.4794(12) 1.1342(5) 0.0440(8) Uani 0.562(5) 1 d P A 1
H92A H 0.3498 0.4620 1.1780 0.053 Uiso 0.562(5) 1 calc PR A 1
H92B H 0.3222 0.3950 1.1269 0.053 Uiso 0.562(5) 1 calc PR A 1
C93 C 0.3181(3) 0.6184(12) 1.1409(6) 0.0440(8) Uani 0.562(5) 1 d P A 1
H93A H 0.3215 0.6631 1.1884 0.053 Uiso 0.562(5) 1 calc PR A 1
H93B H 0.2952 0.6012 1.1318 0.053 Uiso 0.562(5) 1 calc PR A 1
C94 C 0.3319(2) 0.7125(12) 1.0836(5) 0.0440(8) Uani 0.562(5) 1 d P A 1
H94A H 0.3154 0.7744 1.0601 0.053 Uiso 0.562(5) 1 calc PR A 1
H94B H 0.3490 0.7765 1.1035 0.053 Uiso 0.562(5) 1 calc PR A 1
C12 C 0.34601(10) 0.8548(5) 0.8065(2) 0.0273(10) Uani 1 1 d . . .
C13 C 0.32836(10) 0.9350(5) 0.7561(2) 0.0346(11) Uani 1 1 d . . .
H13 H 0.3081 0.9712 0.7675 0.042 Uiso 1 1 calc R . .
C14 C 0.33976(12) 0.9624(6) 0.6903(3) 0.0438(13) Uani 1 1 d . . .
H14 H 0.3281 1.0216 0.6571 0.053 Uiso 1 1 calc R . .
C15 C 0.36869(11) 0.9016(7) 0.6731(2) 0.0458(14) Uani 1 1 d . . .
H15 H 0.3764 0.9152 0.6270 0.055 Uiso 1 1 calc R . .
C16 C 0.38607(11) 0.8221(6) 0.7224(2) 0.0392(12) Uani 1 1 d . . .
H16 H 0.4055 0.7796 0.7092 0.047 Uiso 1 1 calc R . .
C21 C 0.42974(9) 0.7524(5) 0.8582(2) 0.0261(10) Uani 1 1 d . . .
C26 C 0.44713(10) 0.8477(6) 0.8171(2) 0.0375(12) Uani 1 1 d . . .
H26 H 0.4372 0.8924 0.7766 0.045 Uiso 1 1 calc R . .
C25 C 0.47882(11) 0.8789(6) 0.8342(3) 0.0417(13) Uani 1 1 d . . .
H25 H 0.4899 0.9466 0.8060 0.050 Uiso 1 1 calc R . .
C24 C 0.49406(10) 0.8141(6) 0.8905(3) 0.0380(12) Uani 1 1 d . . .
H24 H 0.5160 0.8315 0.9001 0.046 Uiso 1 1 calc R . .
C23 C 0.47738(10) 0.7229(5) 0.9336(3) 0.0309(11) Uani 1 1 d . . .
H23 H 0.4877 0.6786 0.9737 0.037 Uiso 1 1 calc R . .
C22 C 0.44537(9) 0.6949(5) 0.9187(2) 0.0237(9) Uani 1 1 d . . .
C31 C 0.38925(9) 0.5525(5) 0.8285(2) 0.0290(10) Uani 1 1 d . . .
C32 C 0.40159(12) 0.4626(7) 0.7780(3) 0.0494(14) Uani 1 1 d . . .
H32 H 0.4170 0.4984 0.7470 0.059 Uiso 1 1 calc R . .
C33 C 0.39121(16) 0.3196(7) 0.7732(4) 0.0696(19) Uani 1 1 d . . .
H33 H 0.3994 0.2567 0.7382 0.084 Uiso 1 1 calc R . .
C34 C 0.36965(15) 0.2682(7) 0.8175(3) 0.0619(17) Uani 1 1 d . . .
H34 H 0.3626 0.1694 0.8143 0.074 Uiso 1 1 calc R . .
C35 C 0.35798(12) 0.3608(6) 0.8674(3) 0.0433(13) Uani 1 1 d . . .
H35 H 0.3424 0.3259 0.8983 0.052 Uiso 1 1 calc R . .
C41 C 0.31342(9) 0.9668(5) 0.9277(2) 0.0274(10) Uani 1 1 d . . .
C42 C 0.28533(10) 1.0246(6) 0.8989(2) 0.0361(12) Uani 1 1 d . . .
H42 H 0.2738 0.9728 0.8627 0.043 Uiso 1 1 calc R . .
C43 C 0.27420(11) 1.1563(6) 0.9227(3) 0.0415(13) Uani 1 1 d . . .
H43 H 0.2552 1.1958 0.9023 0.050 Uiso 1 1 calc R . .
C44 C 0.29027(11) 1.2318(6) 0.9758(3) 0.0408(13) Uani 1 1 d . . .
H44 H 0.2827 1.3241 0.9913 0.049 Uiso 1 1 calc R . .
C45 C 0.31743(11) 1.1725(5) 1.0062(3) 0.0369(12) Uani 1 1 d . . .
H45 H 0.3284 1.2227 1.0437 0.044 Uiso 1 1 calc R . .
C46 C 0.32882(10) 1.0412(5) 0.9826(2) 0.0314(11) Uani 1 1 d . . .
H46 H 0.3475 1.0009 1.0042 0.038 Uiso 1 1 calc R . .
N N 0.36801(8) 0.4988(4) 0.87330(19) 0.0283(9) Uani 1 1 d . . .
C51 C 0.29615(9) 0.6882(5) 0.8685(2) 0.0289(10) Uani 1 1 d . . .
C52 C 0.27337(10) 0.6652(5) 0.9181(2) 0.0331(11) Uani 1 1 d . . .
H52 H 0.2747 0.7165 0.9619 0.040 Uiso 1 1 calc R . .
C53 C 0.24873(10) 0.5686(6) 0.9048(3) 0.0393(12) Uani 1 1 d . . .
H53 H 0.2330 0.5558 0.9389 0.047 Uiso 1 1 calc R . .
C54 C 0.24693(11) 0.4911(6) 0.8427(3) 0.0417(13) Uani 1 1 d . . .
H54 H 0.2301 0.4233 0.8341 0.050 Uiso 1 1 calc R . .
C55 C 0.26934(11) 0.5112(6) 0.7926(3) 0.0465(14) Uani 1 1 d . . .
H55 H 0.2679 0.4580 0.7493 0.056 Uiso 1 1 calc R . .
C56 C 0.29389(11) 0.6088(6) 0.8053(3) 0.0411(13) Uani 1 1 d . . .
H56 H 0.3094 0.6220 0.7706 0.049 Uiso 1 1 calc R . .
C61 C 0.43820(10) 0.6498(5) 1.0669(2) 0.0302(11) Uani 1 1 d . . .
C62 C 0.43475(12) 0.7914(6) 1.0910(3) 0.0404(13) Uani 1 1 d . . .
H62 H 0.4230 0.8600 1.0627 0.049 Uiso 1 1 calc R . .
C63 C 0.44795(13) 0.8356(7) 1.1554(3) 0.0559(16) Uani 1 1 d . . .
H63 H 0.4455 0.9338 1.1711 0.067 Uiso 1 1 calc R . .
C64 C 0.46467(12) 0.7366(9) 1.1965(3) 0.0584(17) Uani 1 1 d . . .
H64 H 0.4734 0.7655 1.2415 0.070 Uiso 1 1 calc R . .
C65 C 0.46874(11) 0.5961(8) 1.1731(3) 0.0527(16) Uani 1 1 d . . .
H65 H 0.4806 0.5283 1.2016 0.063 Uiso 1 1 calc R . .
C66 C 0.45577(10) 0.5522(6) 1.1085(2) 0.0391(12) Uani 1 1 d . . .
H66 H 0.4589 0.4547 1.0925 0.047 Uiso 1 1 calc R . .
C71 C 0.42967(9) 0.4068(5) 0.9713(2) 0.0279(10) Uani 1 1 d . . .
C72 C 0.41017(11) 0.3034(5) 1.0010(3) 0.0421(13) Uani 1 1 d . . .
H72 H 0.3924 0.3346 1.0265 0.050 Uiso 1 1 calc R . .
C73 C 0.41620(12) 0.1557(5) 0.9940(3) 0.0472(14) Uani 1 1 d . . .
H73 H 0.4026 0.0860 1.0148 0.057 Uiso 1 1 calc R . .
C74 C 0.44171(11) 0.1089(6) 0.9572(3) 0.0394(12) Uani 1 1 d . . .
H74 H 0.4459 0.0071 0.9523 0.047 Uiso 1 1 calc R . .
C75 C 0.46117(11) 0.2106(5) 0.9276(3) 0.0392(12) Uani 1 1 d . . .
H75 H 0.4790 0.1789 0.9024 0.047 Uiso 1 1 calc R . .
C76 C 0.45507(10) 0.3582(5) 0.9340(3) 0.0334(11) Uani 1 1 d . . .
H76 H 0.4685 0.4273 0.9124 0.040 Uiso 1 1 calc R . .
C81 C 0.34439(12) 0.6066(6) 1.0343(3) 0.0440(8) Uani 1 1 d . . .
H81 H 0.3250 0.5628 1.0111 0.053 Uiso 1 1 calc R A 1


_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
Ir C81 2.155(5) . ?
Ir N 2.163(4) . ?
Ir C 2.191(4) . ?
Ir P1 2.2421(11) . ?
Ir P2 2.2696(10) . ?
Ir H 1.22(5) . ?
P1 C51 1.824(4) . ?
P1 C12 1.826(4) . ?
P1 C41 1.827(4) . ?
P2 C61 1.821(5) . ?
P2 C22 1.823(4) . ?
P2 C71 1.828(5) . ?
C C11 1.511(6) . ?
C C31 1.520(6) . ?
C C21 1.524(6) . ?
C11 C12 1.399(6) . ?
C11 C16 1.400(6) . ?
O8 C81 1.382(9) . ?
O8 C83 1.442(14) . ?
C83 C84 1.511(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C82 1.549(15) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C82 C81 1.547(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O9 C81 1.368(7) . ?
O9 C92 1.433(10) . ?
C92 C93 1.500(14) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.515(13) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C81 1.453(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C12 C13 1.394(6) . ?
C13 C14 1.372(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.392(6) . ?
C21 C22 1.400(6) . ?
C26 C25 1.396(6) . ?
C26 H26 0.9500 . ?
C25 C24 1.357(7) . ?
C25 H25 0.9500 . ?
C24 C23 1.375(6) . ?
C24 H24 0.9500 . ?
C23 C22 1.395(6) . ?
C23 H23 0.9500 . ?
C31 N 1.348(5) . ?
C31 C32 1.373(6) . ?
C32 C33 1.378(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.343(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(8) . ?
C34 H34 0.9500 . ?
C35 N 1.330(6) . ?
C35 H35 0.9500 . ?
C41 C46 1.380(6) . ?
C41 C42 1.391(6) . ?
C42 C43 1.371(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.384(6) . ?
C51 C56 1.396(6) . ?
C52 C53 1.380(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.368(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.379(7) . ?
C61 C66 1.385(6) . ?
C62 C63 1.378(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.370(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.368(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.377(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.379(6) . ?
C71 C72 1.384(6) . ?
C72 C73 1.377(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.372(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.373(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.376(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 H81 1.0000 . ?

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
C81 Ir N 103.03(19) . . ?
C81 Ir C 167.6(2) . . ?
N Ir C 64.64(15) . . ?
C81 Ir P1 95.29(14) . . ?
N Ir P1 92.88(10) . . ?
C Ir P1 84.54(11) . . ?
C81 Ir P2 100.24(14) . . ?
N Ir P2 88.33(10) . . ?
C Ir P2 81.32(11) . . ?
P1 Ir P2 163.73(4) . . ?
C81 Ir H 90(2) . . ?
N Ir H 167(2) . . ?
C Ir H 103(2) . . ?
P1 Ir H 88(2) . . ?
P2 Ir H 87(2) . . ?
C51 P1 C12 104.2(2) . . ?
C51 P1 C41 103.1(2) . . ?
C12 P1 C41 105.0(2) . . ?
C51 P1 Ir 115.60(15) . . ?
C12 P1 Ir 104.38(14) . . ?
C41 P1 Ir 122.75(14) . . ?
C61 P2 C22 103.1(2) . . ?
C61 P2 C71 103.8(2) . . ?
C22 P2 C71 104.84(19) . . ?
C61 P2 Ir 121.61(15) . . ?
C22 P2 Ir 102.24(14) . . ?
C71 P2 Ir 118.91(14) . . ?
C11 C C31 106.8(3) . . ?
C11 C C21 117.3(4) . . ?
C31 C C21 113.7(3) . . ?
C11 C Ir 114.4(3) . . ?
C31 C Ir 89.4(2) . . ?
C21 C Ir 111.9(3) . . ?
C12 C11 C16 116.7(4) . . ?
C12 C11 C 120.5(4) . . ?
C16 C11 C 122.6(4) . . ?
C81 O8 C83 104.3(8) . . ?
O8 C83 C84 105.0(9) . . ?
O8 C83 H83A 110.7 . . ?
C84 C83 H83A 110.7 . . ?
O8 C83 H83B 110.7 . . ?
C84 C83 H83B 110.7 . . ?
H83A C83 H83B 108.8 . . ?
C83 C84 C82 103.1(9) . . ?
C83 C84 H84A 111.1 . . ?
C82 C84 H84A 111.1 . . ?
C83 C84 H84B 111.1 . . ?
C82 C84 H84B 111.1 . . ?
H84A C84 H84B 109.1 . . ?
C81 C82 C84 98.8(8) . . ?
C81 C82 H82A 112.0 . . ?
C84 C82 H82A 112.0 . . ?
C81 C82 H82B 112.0 . . ?
C84 C82 H82B 112.0 . . ?
H82A C82 H82B 109.7 . . ?
C81 O9 C92 106.6(6) . . ?
O9 C92 C93 108.2(7) . . ?
O9 C92 H92A 110.1 . . ?
C93 C92 H92A 110.1 . . ?
O9 C92 H92B 110.1 . . ?
C93 C92 H92B 110.1 . . ?
H92A C92 H92B 108.4 . . ?
C92 C93 C94 101.6(7) . . ?
C92 C93 H93A 111.5 . . ?
C94 C93 H93A 111.5 . . ?
C92 C93 H93B 111.5 . . ?
C94 C93 H93B 111.5 . . ?
H93A C93 H93B 109.3 . . ?
C81 C94 C93 103.8(8) . . ?
C81 C94 H94A 111.0 . . ?
C93 C94 H94A 111.0 . . ?
C81 C94 H94B 111.0 . . ?
C93 C94 H94B 111.0 . . ?
H94A C94 H94B 109.0 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 P1 123.2(3) . . ?
C11 C12 P1 115.9(3) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 118.7(5) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 122.1(4) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
C26 C21 C22 116.4(4) . . ?
C26 C21 C 126.2(4) . . ?
C22 C21 C 117.3(4) . . ?
C21 C26 C25 121.3(4) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 P2 122.7(3) . . ?
C21 C22 P2 115.6(3) . . ?
N C31 C32 119.8(5) . . ?
N C31 C 108.4(4) . . ?
C32 C31 C 131.8(4) . . ?
C31 C32 C33 118.8(5) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C34 C33 C32 120.7(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 118.8(6) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
N C35 C34 121.2(5) . . ?
N C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C46 C41 C42 118.6(4) . . ?
C46 C41 P1 120.1(3) . . ?
C42 C41 P1 121.2(4) . . ?
C43 C42 C41 120.1(5) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.7(5) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 119.3(5) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 120.8(4) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C35 N C31 120.6(4) . . ?
C35 N Ir 142.5(3) . . ?
C31 N Ir 95.3(3) . . ?
C52 C51 C56 118.2(4) . . ?
C52 C51 P1 119.5(4) . . ?
C56 C51 P1 121.7(3) . . ?
C53 C52 C51 120.8(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.2(4) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.2(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 119.9(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.6(4) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C62 C61 C66 118.4(5) . . ?
C62 C61 P2 118.4(4) . . ?
C66 C61 P2 123.2(4) . . ?
C63 C62 C61 121.3(5) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C64 C63 C62 119.4(6) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.5(5) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 120.2(5) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C76 C71 C72 118.3(4) . . ?
C76 C71 P2 122.6(4) . . ?
C72 C71 P2 119.1(3) . . ?
C73 C72 C71 120.8(4) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C74 C73 C72 120.3(5) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 119.4(5) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C74 C75 C76 120.5(5) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 120.7(5) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
O9 C81 O8 126.6(5) . . ?
O9 C81 C94 106.2(6) . . ?
O8 C81 C82 99.7(6) . . ?
C94 C81 C82 70.7(7) . . ?
O9 C81 Ir 117.8(4) . . ?
O8 C81 Ir 113.6(5) . . ?
C94 C81 Ir 119.8(5) . . ?
C82 C81 Ir 118.1(5) . . ?
O9 C81 H81 103.6 . . ?
O8 C81 H81 76.6 . . ?
C94 C81 H81 103.6 . . ?
C82 C81 H81 135.1 . . ?
Ir C81 H81 103.6 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_pc13
_database_code_depnum_ccdc_archive 'CCDC 1447450'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H44 Ir N O P2'
_chemical_formula_weight         892.97

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   17.280(3)
_cell_length_b                   14.146(2)
_cell_length_c                   18.792(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.829(2)
_cell_angle_gamma                90.00
_cell_volume                     4440.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.31

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    3.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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 APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66672
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7823
_reflns_number_gt                6216
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7823
_refine_ls_number_parameters     476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.695218(9) -0.007119(10) 0.855982(8) 0.01678(6) Uani 1 1 d . . .
P2 P 0.75925(7) -0.14313(8) 0.90053(7) 0.0226(3) Uani 1 1 d . . .
O O 0.68995(18) -0.0466(2) 0.70329(15) 0.0253(7) Uani 1 1 d . . .
C4 C 0.6344(3) -0.0552(3) 0.7493(2) 0.0276(11) Uani 1 1 d . . .
H4A H 0.6177 -0.1219 0.7514 0.033 Uiso 1 1 calc R . .
H4B H 0.5862 -0.0163 0.7292 0.033 Uiso 1 1 calc R . .
N N 0.8084(2) 0.0503(2) 0.84134(19) 0.0199(8) Uani 1 1 d . . .
C C 0.7768(3) 0.0498(3) 0.9555(2) 0.0201(10) Uani 1 1 d . . .
C11 C 0.7569(3) 0.1525(3) 0.9727(2) 0.0220(10) Uani 1 1 d . . .
C12 C 0.6910(3) 0.1990(3) 0.9288(2) 0.0237(10) Uani 1 1 d . . .
C13 C 0.6768(3) 0.2935(3) 0.9409(3) 0.0326(12) Uani 1 1 d . . .
H13 H 0.6307 0.3235 0.9110 0.039 Uiso 1 1 calc R . .
C14 C 0.7284(3) 0.3445(3) 0.9953(3) 0.0356(12) Uani 1 1 d . . .
H14 H 0.7180 0.4091 1.0034 0.043 Uiso 1 1 calc R . .
C15 C 0.7956(3) 0.2999(3) 1.0379(3) 0.0347(12) Uani 1 1 d . . .
H15 H 0.8323 0.3343 1.0753 0.042 Uiso 1 1 calc R . .
C16 C 0.8100(3) 0.2059(3) 1.0268(3) 0.0277(11) Uani 1 1 d . . .
H16 H 0.8568 0.1767 1.0564 0.033 Uiso 1 1 calc R . .
P1 P 0.62861(7) 0.12964(8) 0.85371(6) 0.0201(3) Uani 1 1 d . . .
H H 0.635(3) -0.043(4) 0.885(3) 0.059(16) Uiso 1 1 d . . .
C21 C 0.7952(2) -0.0204(3) 1.0179(2) 0.0234(10) Uani 1 1 d . . .
C22 C 0.7913(3) -0.1167(3) 0.9993(2) 0.0228(10) Uani 1 1 d . . .
C23 C 0.8054(3) -0.1864(3) 1.0534(3) 0.0285(11) Uani 1 1 d . . .
H23 H 0.8037 -0.2511 1.0396 0.034 Uiso 1 1 calc R . .
C24 C 0.8219(3) -0.1625(4) 1.1271(3) 0.0357(12) Uani 1 1 d . . .
H24 H 0.8314 -0.2103 1.1639 0.043 Uiso 1 1 calc R . .
C25 C 0.8242(3) -0.0682(4) 1.1464(3) 0.0340(12) Uani 1 1 d . . .
H25 H 0.8346 -0.0512 1.1969 0.041 Uiso 1 1 calc R . .
C26 C 0.8115(3) 0.0018(3) 1.0931(2) 0.0286(10) Uani 1 1 d . . .
H26 H 0.8139 0.0662 1.1078 0.034 Uiso 1 1 calc R . .
C31 C 0.8424(3) 0.0589(3) 0.9143(2) 0.0236(10) Uani 1 1 d . . .
C32 C 0.9238(3) 0.0715(3) 0.9413(3) 0.0273(11) Uani 1 1 d . . .
H32 H 0.9474 0.0749 0.9928 0.033 Uiso 1 1 calc R . .
C33 C 0.9705(3) 0.0790(3) 0.8916(3) 0.0342(12) Uani 1 1 d . . .
H33 H 1.0268 0.0869 0.9088 0.041 Uiso 1 1 calc R . .
C34 C 0.9352(3) 0.0751(3) 0.8172(3) 0.0325(12) Uani 1 1 d . . .
H34 H 0.9664 0.0834 0.7827 0.039 Uiso 1 1 calc R . .
C35 C 0.8531(3) 0.0589(3) 0.7930(3) 0.0299(11) Uani 1 1 d . . .
H35 H 0.8286 0.0539 0.7418 0.036 Uiso 1 1 calc R . .
C41 C 0.6634(3) -0.0740(3) 0.6273(2) 0.0315(12) Uani 1 1 d . . .
C42 C 0.7381(3) -0.0661(3) 0.6000(3) 0.0352(12) Uani 1 1 d . . .
H42A H 0.7256 -0.0832 0.5478 0.053 Uiso 1 1 calc R . .
H42B H 0.7792 -0.1091 0.6282 0.053 Uiso 1 1 calc R . .
H42C H 0.7581 -0.0010 0.6063 0.053 Uiso 1 1 calc R . .
C43 C 0.6354(4) -0.1758(4) 0.6197(3) 0.0513(16) Uani 1 1 d . . .
H43A H 0.5815 -0.1799 0.6275 0.077 Uiso 1 1 calc R . .
H43B H 0.6723 -0.2148 0.6564 0.077 Uiso 1 1 calc R . .
H43C H 0.6343 -0.1988 0.5702 0.077 Uiso 1 1 calc R . .
C44 C 0.6000(3) -0.0061(4) 0.5847(3) 0.0483(15) Uani 1 1 d . . .
H44A H 0.5902 -0.0186 0.5319 0.072 Uiso 1 1 calc R . .
H44B H 0.6187 0.0591 0.5951 0.072 Uiso 1 1 calc R . .
H44C H 0.5502 -0.0151 0.5998 0.072 Uiso 1 1 calc R . .
C51 C 0.5328(3) 0.1220(3) 0.8771(2) 0.0244(10) Uani 1 1 d . . .
C52 C 0.4627(3) 0.1059(3) 0.8228(3) 0.0279(11) Uani 1 1 d . . .
H52 H 0.4633 0.1066 0.7724 0.034 Uiso 1 1 calc R . .
C53 C 0.3917(3) 0.0886(3) 0.8425(3) 0.0358(12) Uani 1 1 d . . .
H53 H 0.3438 0.0776 0.8052 0.043 Uiso 1 1 calc R . .
C54 C 0.3898(3) 0.0873(3) 0.9151(3) 0.0375(13) Uani 1 1 d . . .
H54 H 0.3411 0.0749 0.9280 0.045 Uiso 1 1 calc R . .
C55 C 0.4592(3) 0.1041(4) 0.9690(3) 0.0428(14) Uani 1 1 d . . .
H55 H 0.4582 0.1037 1.0193 0.051 Uiso 1 1 calc R . .
C56 C 0.5308(3) 0.1216(3) 0.9503(3) 0.0320(12) Uani 1 1 d . . .
H56 H 0.5783 0.1333 0.9878 0.038 Uiso 1 1 calc R . .
C61 C 0.6098(3) 0.2091(3) 0.7739(2) 0.0241(10) Uani 1 1 d . . .
C62 C 0.6527(3) 0.1940(3) 0.7216(2) 0.0298(11) Uani 1 1 d . . .
H62 H 0.6862 0.1401 0.7247 0.036 Uiso 1 1 calc R . .
C63 C 0.6460(3) 0.2590(4) 0.6643(3) 0.0384(13) Uani 1 1 d . . .
H63 H 0.6761 0.2500 0.6290 0.046 Uiso 1 1 calc R . .
C64 C 0.5966(3) 0.3355(4) 0.6589(3) 0.0397(13) Uani 1 1 d . . .
H64 H 0.5926 0.3792 0.6197 0.048 Uiso 1 1 calc R . .
C65 C 0.5525(3) 0.3499(3) 0.7095(3) 0.0340(12) Uani 1 1 d . . .
H65 H 0.5182 0.4032 0.7051 0.041 Uiso 1 1 calc R . .
C66 C 0.5583(3) 0.2866(3) 0.7664(3) 0.0289(11) Uani 1 1 d . . .
H66 H 0.5272 0.2959 0.8008 0.035 Uiso 1 1 calc R . .
C71 C 0.8524(3) -0.1768(3) 0.8767(2) 0.0245(10) Uani 1 1 d . . .
C72 C 0.8551(3) -0.1646(3) 0.8040(3) 0.0319(12) Uani 1 1 d . . .
H72 H 0.8103 -0.1394 0.7689 0.038 Uiso 1 1 calc R . .
C73 C 0.9250(3) -0.1899(4) 0.7828(3) 0.0401(13) Uani 1 1 d . . .
H73 H 0.9284 -0.1792 0.7338 0.048 Uiso 1 1 calc R . .
C74 C 0.9883(3) -0.2303(4) 0.8338(3) 0.0403(13) Uani 1 1 d . . .
H74 H 1.0351 -0.2488 0.8197 0.048 Uiso 1 1 calc R . .
C75 C 0.9835(3) -0.2436(4) 0.9046(3) 0.0409(13) Uani 1 1 d . . .
H75 H 1.0270 -0.2723 0.9392 0.049 Uiso 1 1 calc R . .
C76 C 0.9169(3) -0.2162(3) 0.9266(3) 0.0333(12) Uani 1 1 d . . .
H76 H 0.9154 -0.2244 0.9764 0.040 Uiso 1 1 calc R . .
C81 C 0.7058(3) -0.2563(3) 0.8929(2) 0.0248(11) Uani 1 1 d . . .
C82 C 0.7399(3) -0.3417(3) 0.8811(3) 0.0369(13) Uani 1 1 d . . .
H82 H 0.7938 -0.3431 0.8775 0.044 Uiso 1 1 calc R . .
C83 C 0.6966(3) -0.4250(4) 0.8746(3) 0.0453(15) Uani 1 1 d . . .
H83 H 0.7207 -0.4832 0.8668 0.054 Uiso 1 1 calc R . .
C84 C 0.6188(3) -0.4232(3) 0.8793(3) 0.0324(12) Uani 1 1 d . . .
H84 H 0.5889 -0.4802 0.8749 0.039 Uiso 1 1 calc R . .
C85 C 0.5842(3) -0.3398(3) 0.8905(3) 0.0358(12) Uani 1 1 d . . .
H85 H 0.5305 -0.3390 0.8947 0.043 Uiso 1 1 calc R . .
C86 C 0.6268(3) -0.2563(3) 0.8957(3) 0.0331(12) Uani 1 1 d . . .
H86 H 0.6015 -0.1982 0.9013 0.040 Uiso 1 1 calc R . .


_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
Ir C4 2.123(4) . ?
Ir C 2.187(4) . ?
Ir N 2.199(3) . ?
Ir P1 2.2459(11) . ?
Ir P2 2.2699(12) . ?
Ir H 1.39(5) . ?
P2 C22 1.835(4) . ?
P2 C81 1.836(4) . ?
P2 C71 1.840(5) . ?
O C41 1.437(5) . ?
O C4 1.451(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N C35 1.341(6) . ?
N C31 1.352(5) . ?
C C21 1.507(6) . ?
C C31 1.532(6) . ?
C C11 1.546(6) . ?
C11 C12 1.389(6) . ?
C11 C16 1.404(6) . ?
C12 C13 1.388(6) . ?
C12 P1 1.826(5) . ?
C13 C14 1.376(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
P1 C51 1.821(5) . ?
P1 C61 1.836(4) . ?
C21 C26 1.404(6) . ?
C21 C22 1.404(6) . ?
C22 C23 1.392(6) . ?
C23 C24 1.382(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.380(6) . ?
C32 C33 1.387(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C42 1.511(7) . ?
C41 C43 1.514(7) . ?
C41 C44 1.521(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C56 1.385(6) . ?
C51 C52 1.389(6) . ?
C52 C53 1.391(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.378(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.392(6) . ?
C61 C66 1.396(6) . ?
C62 C63 1.397(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.365(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.379(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.378(6) . ?
C71 C72 1.389(6) . ?
C72 C73 1.411(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.380(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.368(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.374(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.379(6) . ?
C81 C82 1.387(6) . ?
C82 C83 1.384(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.371(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.363(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.383(6) . ?
C85 H85 0.9500 . ?
C86 H86 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
C4 Ir C 168.58(16) . . ?
C4 Ir N 103.95(15) . . ?
C Ir N 64.64(15) . . ?
C4 Ir P1 97.52(13) . . ?
C Ir P1 85.06(11) . . ?
N Ir P1 98.47(9) . . ?
C4 Ir P2 98.82(13) . . ?
C Ir P2 81.39(12) . . ?
N Ir P2 89.66(9) . . ?
P1 Ir P2 159.42(4) . . ?
C4 Ir H 91(2) . . ?
C Ir H 101(2) . . ?
N Ir H 165(2) . . ?
P1 Ir H 84(2) . . ?
P2 Ir H 84(2) . . ?
C22 P2 C81 105.8(2) . . ?
C22 P2 C71 104.0(2) . . ?
C81 P2 C71 102.1(2) . . ?
C22 P2 Ir 101.13(15) . . ?
C81 P2 Ir 121.50(15) . . ?
C71 P2 Ir 120.26(15) . . ?
C41 O C4 118.5(3) . . ?
O C4 Ir 107.0(3) . . ?
O C4 H4A 110.3 . . ?
Ir C4 H4A 110.3 . . ?
O C4 H4B 110.3 . . ?
Ir C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
C35 N C31 120.2(4) . . ?
C35 N Ir 143.5(3) . . ?
C31 N Ir 94.3(3) . . ?
C21 C C31 114.3(4) . . ?
C21 C C11 118.1(4) . . ?
C31 C C11 105.1(3) . . ?
C21 C Ir 112.6(3) . . ?
C31 C Ir 89.8(3) . . ?
C11 C Ir 113.3(3) . . ?
C12 C11 C16 117.4(4) . . ?
C12 C11 C 120.9(4) . . ?
C16 C11 C 121.2(4) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 P1 123.4(4) . . ?
C11 C12 P1 115.9(3) . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 121.3(4) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C51 P1 C12 103.8(2) . . ?
C51 P1 C61 104.6(2) . . ?
C12 P1 C61 104.4(2) . . ?
C51 P1 Ir 115.92(14) . . ?
C12 P1 Ir 104.47(15) . . ?
C61 P1 Ir 121.73(15) . . ?
C26 C21 C22 116.9(4) . . ?
C26 C21 C 125.7(4) . . ?
C22 C21 C 117.3(4) . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 P2 123.1(3) . . ?
C21 C22 P2 115.6(3) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
N C31 C32 121.5(4) . . ?
N C31 C 108.6(4) . . ?
C32 C31 C 129.9(4) . . ?
C31 C32 C33 118.5(5) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.2(5) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
N C35 C34 120.6(4) . . ?
N C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
O C41 C42 103.5(4) . . ?
O C41 C43 111.3(4) . . ?
C42 C41 C43 108.5(4) . . ?
O C41 C44 110.9(4) . . ?
C42 C41 C44 109.7(4) . . ?
C43 C41 C44 112.4(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C56 C51 C52 119.4(4) . . ?
C56 C51 P1 119.7(4) . . ?
C52 C51 P1 120.5(3) . . ?
C51 C52 C53 119.7(5) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 120.9(5) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 119.4(5) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 120.4(5) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 120.2(5) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C62 C61 C66 119.4(4) . . ?
C62 C61 P1 117.9(3) . . ?
C66 C61 P1 122.5(4) . . ?
C61 C62 C63 119.2(4) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 120.4(5) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 120.7(5) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C64 C65 C66 119.8(5) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C61 120.3(5) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C76 C71 C72 119.6(4) . . ?
C76 C71 P2 123.0(4) . . ?
C72 C71 P2 117.3(4) . . ?
C71 C72 C73 119.6(5) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C74 C73 C72 119.5(5) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C75 C74 C73 119.8(5) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C74 C75 C76 121.2(5) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C75 C76 C71 120.2(5) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C86 C81 C82 118.2(4) . . ?
C86 C81 P2 118.7(3) . . ?
C82 C81 P2 123.1(4) . . ?
C83 C82 C81 120.9(5) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C84 C83 C82 119.7(5) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C85 C84 C83 120.2(5) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 120.2(5) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C81 C86 C85 120.8(5) . . ?
C81 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.099
# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.000 0.500 408 124 ' '
2 0.529 0.166 0.495 10 1 ' '
3 1.000 0.500 1.000 408 124 ' '
4 0.529 0.333 -0.005 10 1 ' '
5 0.471 0.666 0.005 10 1 ' '
6 0.471 0.833 0.505 10 1 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_pc8b
_database_code_depnum_ccdc_archive 'CCDC 1447451'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H46 Ir N O P2'
_chemical_formula_weight         979.06

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4635(10)
_cell_length_b                   13.3359(12)
_cell_length_c                   15.8836(15)
_cell_angle_alpha                77.710(2)
_cell_angle_beta                 80.875(3)
_cell_angle_gamma                85.402(2)
_cell_volume                     2135.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3037
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      21.14

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    3.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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 APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18693
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7517
_reflns_number_gt                6065
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0427P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7517
_refine_ls_number_parameters     537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.60637(2) 0.748606(19) 0.740563(16) 0.01252(8) Uani 1 1 d . B .
P2 P 0.69118(17) 0.72679(12) 0.60604(10) 0.0192(4) Uani 1 1 d . . .
N N 0.8112(5) 0.6610(4) 0.8458(3) 0.0135(11) Uani 1 1 d . . .
C C 0.7879(6) 0.8220(4) 0.7394(4) 0.0160(14) Uani 1 1 d . . .
C11 C 0.7525(6) 0.9297(4) 0.7589(4) 0.0133(13) Uani 1 1 d . . .
C12 C 0.6432(6) 0.9402(4) 0.8217(4) 0.0150(14) Uani 1 1 d . . .
C13 C 0.6110(6) 1.0321(4) 0.8479(4) 0.0184(14) Uani 1 1 d . . .
H13 H 0.5388 1.0371 0.8916 0.022 Uiso 1 1 calc R . .
C14 C 0.6834(6) 1.1178(5) 0.8107(4) 0.0212(15) Uani 1 1 d . . .
H14 H 0.6621 1.1807 0.8299 0.025 Uiso 1 1 calc R . .
C15 C 0.7855(7) 1.1107(5) 0.7464(4) 0.0226(16) Uani 1 1 d . . .
H15 H 0.8325 1.1700 0.7192 0.027 Uiso 1 1 calc R . .
C16 C 0.8218(6) 1.0179(5) 0.7200(4) 0.0197(15) Uani 1 1 d . . .
H16 H 0.8935 1.0143 0.6757 0.024 Uiso 1 1 calc R . .
P1 P 0.54113(15) 0.82871(12) 0.85293(10) 0.0137(3) Uani 1 1 d . . .
C21 C 0.8829(6) 0.8195(4) 0.6565(4) 0.0181(15) Uani 1 1 d . . .
C22 C 0.8489(6) 0.7833(5) 0.5870(4) 0.0211(15) Uani 1 1 d . . .
C23 C 0.9341(7) 0.7896(5) 0.5085(4) 0.0288(17) Uani 1 1 d . . .
H23 H 0.9080 0.7686 0.4606 0.035 Uiso 1 1 calc R . .
C24 C 1.0570(7) 0.8268(5) 0.5012(4) 0.0302(18) Uani 1 1 d . . .
H24 H 1.1144 0.8322 0.4480 0.036 Uiso 1 1 calc R . .
C25 C 1.0953(7) 0.8560(5) 0.5720(5) 0.0343(19) Uani 1 1 d . . .
H25 H 1.1803 0.8788 0.5677 0.041 Uiso 1 1 calc R . .
C26 C 1.0105(6) 0.8521(5) 0.6485(5) 0.0254(16) Uani 1 1 d . . .
H26 H 1.0383 0.8717 0.6966 0.031 Uiso 1 1 calc R . .
C31 C 0.8429(6) 0.7613(5) 0.8184(4) 0.0179(14) Uani 1 1 d . . .
C32 C 0.9201(6) 0.8001(5) 0.8674(4) 0.0219(15) Uani 1 1 d . . .
H32 H 0.9461 0.8689 0.8486 0.026 Uiso 1 1 calc R . .
C33 C 0.9591(7) 0.7418(5) 0.9414(4) 0.0277(17) Uani 1 1 d . . .
H33 H 1.0139 0.7688 0.9725 0.033 Uiso 1 1 calc R . .
C34 C 0.9170(6) 0.6418(5) 0.9705(4) 0.0246(16) Uani 1 1 d . . .
H34 H 0.9390 0.6008 1.0234 0.030 Uiso 1 1 calc R . .
C35 C 0.8439(6) 0.6041(5) 0.9217(4) 0.0190(14) Uani 1 1 d . . .
H35 H 0.8150 0.5362 0.9412 0.023 Uiso 1 1 calc R . .
C41 C 0.7156(6) 0.6235(4) 0.7998(4) 0.0131(13) Uani 1 1 d . . .
C42 C 0.7293(6) 0.5237(4) 0.7946(4) 0.0181(14) Uani 1 1 d . . .
H42 H 0.6569 0.4987 0.7776 0.022 Uiso 1 1 calc R . .
C43 C 0.8350(6) 0.4467(4) 0.8104(4) 0.0181(14) Uani 1 1 d . . .
C44 C 0.9651(7) 0.4702(5) 0.7770(5) 0.0340(19) Uani 1 1 d . . .
H44 H 0.9851 0.5389 0.7500 0.041 Uiso 1 1 calc R . .
C45 C 1.0635(7) 0.3948(5) 0.7832(6) 0.041(2) Uani 1 1 d . . .
H45 H 1.1501 0.4121 0.7598 0.050 Uiso 1 1 calc R . .
C46 C 1.0374(7) 0.2942(5) 0.8232(5) 0.0337(19) Uani 1 1 d . . .
H46 H 1.1053 0.2424 0.8268 0.040 Uiso 1 1 calc R . .
C47 C 0.9110(7) 0.2704(5) 0.8578(5) 0.0290(17) Uani 1 1 d . . .
H47 H 0.8918 0.2020 0.8865 0.035 Uiso 1 1 calc R . .
C48 C 0.8109(6) 0.3472(5) 0.8504(4) 0.0212(15) Uani 1 1 d . . .
H48 H 0.7245 0.3295 0.8738 0.025 Uiso 1 1 calc R . .
C51 C 0.4389(6) 0.6635(5) 0.7529(4) 0.0204(15) Uani 1 1 d . . .
H51 H 0.4675 0.5957 0.7372 0.024 Uiso 1 1 calc R A 1
C61 C 0.5665(6) 0.7681(5) 0.9640(4) 0.0176(14) Uani 1 1 d . . .
H H 0.537(5) 0.849(4) 0.694(4) 0.014(15) Uiso 1 1 d . . .
C54 C 0.2482(9) 0.6190(8) 0.8455(7) 0.0400(17) Uani 0.808(8) 1 d P B 1
H54A H 0.1881 0.6582 0.8827 0.048 Uiso 0.808(8) 1 calc PR B 1
H54B H 0.2381 0.5447 0.8695 0.048 Uiso 0.808(8) 1 calc PR B 1
C53 C 0.2186(10) 0.6454(8) 0.7545(7) 0.0400(17) Uani 0.808(8) 1 d P B 1
H53A H 0.2148 0.5824 0.7315 0.048 Uiso 0.808(8) 1 calc PR B 1
H53B H 0.1345 0.6848 0.7517 0.048 Uiso 0.808(8) 1 calc PR B 1
O O 0.3774(6) 0.6443(4) 0.8435(4) 0.0250(15) Uani 0.808(8) 1 d P B 1
C52 C 0.3257(10) 0.7080(8) 0.7042(8) 0.0400(17) Uani 0.808(8) 1 d P B 1
H52A H 0.3075 0.7818 0.7054 0.048 Uiso 0.808(8) 1 calc PR B 1
H52B H 0.3426 0.6995 0.6430 0.048 Uiso 0.808(8) 1 calc PR B 1
O1 O 0.372(2) 0.686(2) 0.6728(17) 0.0250(15) Uani 0.192(8) 1 d P B 2
C56 C 0.206(5) 0.611(4) 0.783(3) 0.0400(17) Uani 0.192(8) 1 d P B 2
H56A H 0.1871 0.5407 0.8154 0.048 Uiso 0.192(8) 1 calc PR B 2
H56B H 0.1240 0.6546 0.7853 0.048 Uiso 0.192(8) 1 calc PR B 2
C55 C 0.267(4) 0.612(3) 0.688(3) 0.0400(17) Uani 0.192(8) 1 d P B 2
H55A H 0.3037 0.5425 0.6812 0.048 Uiso 0.192(8) 1 calc PR B 2
H55B H 0.2032 0.6349 0.6474 0.048 Uiso 0.192(8) 1 calc PR B 2
C57 C 0.315(5) 0.659(4) 0.823(3) 0.0400(17) Uani 0.192(8) 1 d P B 2
H57A H 0.2870 0.7289 0.8334 0.048 Uiso 0.192(8) 1 calc PR B 2
H57B H 0.3328 0.6149 0.8791 0.048 Uiso 0.192(8) 1 calc PR B 2
C62 C 0.6192(6) 0.8172(5) 1.0184(4) 0.0202(15) Uani 1 1 d . . .
H62 H 0.6466 0.8854 0.9973 0.024 Uiso 1 1 calc R . .
C63 C 0.6323(6) 0.7677(5) 1.1035(4) 0.0241(16) Uani 1 1 d . . .
H63 H 0.6637 0.8034 1.1412 0.029 Uiso 1 1 calc R . .
C64 C 0.5992(6) 0.6662(5) 1.1328(4) 0.0243(16) Uani 1 1 d . . .
H64 H 0.6106 0.6320 1.1902 0.029 Uiso 1 1 calc R . .
C65 C 0.5503(6) 0.6147(5) 1.0799(4) 0.0240(16) Uani 1 1 d . . .
H65 H 0.5283 0.5451 1.1004 0.029 Uiso 1 1 calc R . .
C66 C 0.5332(6) 0.6654(4) 0.9957(4) 0.0199(15) Uani 1 1 d . . .
H66 H 0.4985 0.6299 0.9593 0.024 Uiso 1 1 calc R . .
C71 C 0.3780(6) 0.8920(4) 0.8688(4) 0.0170(14) Uani 1 1 d . . .
C72 C 0.3248(6) 0.9412(5) 0.7954(5) 0.0243(16) Uani 1 1 d . . .
H72 H 0.3695 0.9372 0.7392 0.029 Uiso 1 1 calc R . .
C73 C 0.2064(7) 0.9964(5) 0.8036(5) 0.0327(18) Uani 1 1 d . . .
H73 H 0.1693 1.0282 0.7530 0.039 Uiso 1 1 calc R . .
C74 C 0.1428(7) 1.0050(5) 0.8850(5) 0.0307(18) Uani 1 1 d . . .
H74 H 0.0630 1.0439 0.8904 0.037 Uiso 1 1 calc R . .
C75 C 0.1955(6) 0.9569(5) 0.9583(5) 0.0286(17) Uani 1 1 d . . .
H75 H 0.1519 0.9626 1.0144 0.034 Uiso 1 1 calc R . .
C76 C 0.3131(6) 0.8997(5) 0.9501(4) 0.0244(16) Uani 1 1 d . . .
H76 H 0.3486 0.8660 1.0008 0.029 Uiso 1 1 calc R . .
C81 C 0.6127(7) 0.7851(5) 0.5102(4) 0.0269(17) Uani 1 1 d . . .
C82 C 0.6546(8) 0.7545(6) 0.4304(5) 0.042(2) Uani 1 1 d . . .
H82 H 0.7225 0.7033 0.4260 0.050 Uiso 1 1 calc R . .
C83 C 0.5953(10) 0.7999(7) 0.3574(5) 0.052(3) Uani 1 1 d . . .
H83 H 0.6230 0.7794 0.3034 0.063 Uiso 1 1 calc R . .
C84 C 0.4969(9) 0.8744(7) 0.3637(5) 0.047(2) Uani 1 1 d . . .
H84 H 0.4577 0.9059 0.3140 0.057 Uiso 1 1 calc R . .
C85 C 0.4559(8) 0.9029(6) 0.4416(5) 0.043(2) Uani 1 1 d . . .
H85 H 0.3881 0.9543 0.4457 0.051 Uiso 1 1 calc R . .
C86 C 0.5118(7) 0.8579(5) 0.5148(5) 0.0297(17) Uani 1 1 d . . .
H86 H 0.4804 0.8774 0.5688 0.036 Uiso 1 1 calc R . .
C91 C 0.7226(7) 0.5959(5) 0.5878(4) 0.0252(17) Uani 1 1 d . . .
C92 C 0.8425(8) 0.5437(5) 0.5849(5) 0.037(2) Uani 1 1 d . . .
H92 H 0.9173 0.5780 0.5878 0.044 Uiso 1 1 calc R . .
C93 C 0.8539(10) 0.4394(6) 0.5775(5) 0.055(3) Uani 1 1 d . . .
H93 H 0.9362 0.4035 0.5748 0.065 Uiso 1 1 calc R . .
C94 C 0.7441(11) 0.3906(6) 0.5745(6) 0.058(3) Uani 1 1 d . . .
H94 H 0.7516 0.3203 0.5702 0.069 Uiso 1 1 calc R . .
C95 C 0.6250(10) 0.4405(6) 0.5773(5) 0.049(2) Uani 1 1 d . . .
H95 H 0.5506 0.4054 0.5748 0.059 Uiso 1 1 calc R . .
C96 C 0.6135(8) 0.5429(5) 0.5840(5) 0.0345(19) Uani 1 1 d . . .
H96 H 0.5306 0.5778 0.5861 0.041 Uiso 1 1 calc R . .


_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
Ir C41 2.084(6) . ?
Ir C51 2.124(7) . ?
Ir C 2.201(6) . ?
Ir P2 2.2493(17) . ?
Ir P1 2.2585(16) . ?
Ir H 1.57(5) . ?
P2 C22 1.824(7) . ?
P2 C91 1.825(6) . ?
P2 C81 1.840(7) . ?
N C35 1.357(7) . ?
N C31 1.367(7) . ?
N C41 1.501(7) . ?
C C31 1.510(8) . ?
C C21 1.524(8) . ?
C C11 1.537(8) . ?
C11 C16 1.406(8) . ?
C11 C12 1.412(8) . ?
C12 C13 1.377(8) . ?
C12 P1 1.836(6) . ?
C13 C14 1.392(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
P1 C61 1.828(6) . ?
P1 C71 1.847(6) . ?
C21 C22 1.399(9) . ?
C21 C26 1.416(9) . ?
C22 C23 1.404(9) . ?
C23 C24 1.394(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.402(9) . ?
C32 C33 1.365(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.362(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C42 1.346(8) . ?
C42 C43 1.462(8) . ?
C42 H42 0.9500 . ?
C43 C48 1.369(8) . ?
C43 C44 1.415(9) . ?
C44 C45 1.380(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.405(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C51 O 1.457(8) . ?
C51 O1 1.51(3) . ?
C51 C52 1.528(11) . ?
C51 C57 1.56(5) . ?
C51 H51 1.0000 . ?
C61 C62 1.389(9) . ?
C61 C66 1.406(8) . ?
C54 O 1.415(11) . ?
C54 C53 1.489(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C53 C52 1.475(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O1 C55 1.50(4) . ?
C56 C55 1.55(7) . ?
C56 C57 1.63(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C62 C63 1.395(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.370(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.397(9) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.381(9) . ?
C71 C72 1.386(9) . ?
C72 C73 1.392(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.380(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.379(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(9) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.380(10) . ?
C81 C82 1.408(10) . ?
C82 C83 1.401(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.380(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.366(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.383(9) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.384(10) . ?
C91 C96 1.406(10) . ?
C92 C93 1.415(10) . ?
C92 H92 0.9500 . ?
C93 C94 1.377(13) . ?
C93 H93 0.9500 . ?
C94 C95 1.365(12) . ?
C94 H94 0.9500 . ?
C95 C96 1.386(10) . ?
C95 H95 0.9500 . ?
C96 H96 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
C41 Ir C51 94.1(2) . . ?
C41 Ir C 79.5(2) . . ?
C51 Ir C 173.3(2) . . ?
C41 Ir P2 92.59(16) . . ?
C51 Ir P2 96.73(18) . . ?
C Ir P2 85.65(16) . . ?
C41 Ir P1 100.92(16) . . ?
C51 Ir P1 97.86(18) . . ?
C Ir P1 81.53(16) . . ?
P2 Ir P1 159.29(6) . . ?
C41 Ir H 174(2) . . ?
C51 Ir H 92(2) . . ?
C Ir H 95(2) . . ?
P2 Ir H 86(2) . . ?
P1 Ir H 79(2) . . ?
C22 P2 C91 106.1(3) . . ?
C22 P2 C81 105.7(3) . . ?
C91 P2 C81 99.8(3) . . ?
C22 P2 Ir 103.8(2) . . ?
C91 P2 Ir 118.3(2) . . ?
C81 P2 Ir 121.7(2) . . ?
C35 N C31 121.0(5) . . ?
C35 N C41 120.6(5) . . ?
C31 N C41 117.1(5) . . ?
C31 C C21 110.9(5) . . ?
C31 C C11 105.3(5) . . ?
C21 C C11 114.9(5) . . ?
C31 C Ir 104.7(4) . . ?
C21 C Ir 112.5(4) . . ?
C11 C Ir 107.9(4) . . ?
C16 C11 C12 117.7(5) . . ?
C16 C11 C 125.0(6) . . ?
C12 C11 C 117.4(5) . . ?
C13 C12 C11 121.0(6) . . ?
C13 C12 P1 124.2(5) . . ?
C11 C12 P1 114.4(4) . . ?
C12 C13 C14 120.5(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.2(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C61 P1 C12 105.7(3) . . ?
C61 P1 C71 102.9(3) . . ?
C12 P1 C71 101.2(3) . . ?
C61 P1 Ir 121.3(2) . . ?
C12 P1 Ir 101.0(2) . . ?
C71 P1 Ir 121.7(2) . . ?
C22 C21 C26 117.9(6) . . ?
C22 C21 C 121.7(6) . . ?
C26 C21 C 120.4(6) . . ?
C21 C22 C23 120.7(7) . . ?
C21 C22 P2 116.1(5) . . ?
C23 C22 P2 123.2(6) . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.9(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.3(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 121.1(7) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
N C31 C32 117.3(5) . . ?
N C31 C 117.1(5) . . ?
C32 C31 C 125.6(5) . . ?
C33 C32 C31 121.9(6) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 118.9(6) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 118.7(6) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
N C35 C34 121.8(6) . . ?
N C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C42 C41 N 116.3(5) . . ?
C42 C41 Ir 133.6(5) . . ?
N C41 Ir 109.3(4) . . ?
C41 C42 C43 131.9(6) . . ?
C41 C42 H42 114.1 . . ?
C43 C42 H42 114.1 . . ?
C48 C43 C44 117.6(6) . . ?
C48 C43 C42 121.3(6) . . ?
C44 C43 C42 120.9(5) . . ?
C45 C44 C43 121.0(6) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 120.7(7) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 119.0(6) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 120.1(6) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 121.6(6) . . ?
C43 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
O C51 O1 127.0(11) . . ?
O C51 C52 102.4(6) . . ?
O1 C51 C57 98(2) . . ?
C52 C51 C57 73.6(18) . . ?
O C51 Ir 109.2(4) . . ?
O1 C51 Ir 114.0(10) . . ?
C52 C51 Ir 120.8(5) . . ?
C57 C51 Ir 128.1(19) . . ?
O C51 H51 107.9 . . ?
O1 C51 H51 86.7 . . ?
C52 C51 H51 107.9 . . ?
C57 C51 H51 113.7 . . ?
Ir C51 H51 107.9 . . ?
C62 C61 C66 118.0(6) . . ?
C62 C61 P1 123.6(5) . . ?
C66 C61 P1 118.3(5) . . ?
O C54 C53 107.7(8) . . ?
O C54 H54A 110.2 . . ?
C53 C54 H54A 110.2 . . ?
O C54 H54B 110.2 . . ?
C53 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
C52 C53 C54 105.2(9) . . ?
C52 C53 H53A 110.7 . . ?
C54 C53 H53A 110.7 . . ?
C52 C53 H53B 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C54 O C51 107.8(7) . . ?
C53 C52 C51 101.9(8) . . ?
C53 C52 H52A 111.4 . . ?
C51 C52 H52A 111.4 . . ?
C53 C52 H52B 111.4 . . ?
C51 C52 H52B 111.4 . . ?
H52A C52 H52B 109.2 . . ?
C55 O1 C51 107(2) . . ?
C55 C56 C57 104(3) . . ?
C55 C56 H56A 111.0 . . ?
C57 C56 H56A 111.0 . . ?
C55 C56 H56B 111.0 . . ?
C57 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
O1 C55 C56 103(3) . . ?
O1 C55 H55A 111.2 . . ?
C56 C55 H55A 111.2 . . ?
O1 C55 H55B 111.2 . . ?
C56 C55 H55B 111.2 . . ?
H55A C55 H55B 109.1 . . ?
C51 C57 C56 105(4) . . ?
C51 C57 H57A 110.7 . . ?
C56 C57 H57A 110.7 . . ?
C51 C57 H57B 110.7 . . ?
C56 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
C61 C62 C63 120.8(6) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 119.8(6) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.8(6) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 119.4(6) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C61 121.1(6) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
C76 C71 C72 119.2(6) . . ?
C76 C71 P1 122.6(5) . . ?
C72 C71 P1 118.0(5) . . ?
C71 C72 C73 120.4(6) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 120.1(7) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 119.9(6) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C74 C75 C76 120.0(7) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 C75 120.5(6) . . ?
C71 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C86 C81 C82 118.7(7) . . ?
C86 C81 P2 121.5(5) . . ?
C82 C81 P2 119.8(6) . . ?
C83 C82 C81 119.6(8) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C84 C83 C82 120.2(8) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C85 C84 C83 119.9(7) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.8(8) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C81 C86 C85 120.8(7) . . ?
C81 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C92 C91 C96 118.6(6) . . ?
C92 C91 P2 125.0(6) . . ?
C96 C91 P2 116.2(5) . . ?
C91 C92 C93 120.2(8) . . ?
C91 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
C94 C93 C92 119.1(8) . . ?
C94 C93 H93 120.5 . . ?
C92 C93 H93 120.5 . . ?
C95 C94 C93 121.7(8) . . ?
C95 C94 H94 119.1 . . ?
C93 C94 H94 119.1 . . ?
C94 C95 C96 119.4(9) . . ?
C94 C95 H95 120.3 . . ?
C96 C95 H95 120.3 . . ?
C95 C96 C91 121.0(8) . . ?
C95 C96 H96 119.5 . . ?
C91 C96 H96 119.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.649
_refine_diff_density_min         -3.069
_refine_diff_density_rms         0.166



