# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_cmpnd_7NH3
_database_code_depnum_ccdc_archive 'CCDC 1538223'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H40 IR N P, N H3'
_chemical_formula_sum            'C35 H43 Ir N2 P2'
_chemical_formula_weight         745.85

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.3409(4)
_cell_length_b                   16.3633(7)
_cell_length_c                   18.3773(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.7330(10)
_cell_angle_gamma                90
_cell_volume                     3020.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9338
_cell_measurement_theta_min      2.379
_cell_measurement_theta_max      29.312


_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.218
_exptl_absorpt_coefficient_mu    4.554
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_T_max  0.486
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 DUO CCD sysyem'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            63860
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         29.674
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8179
_reflns_number_gt                7300
_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       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;
Hydrogen atoms of phenyl and methylene fragments have been included in the model 
in calculated positions and freely refined. 

Some tests were performed to refine the atomic parameters of hydrogen atoms 
of amido fragment. They are observed in difference Fourier maps. However 
their refinement, even with restraints, is not stable and most of the refinement
strategy tested lead to unrealistic geometrical parameters and too short 
intramolecular H...H distances. Therefore, we have decided not to 
include them in the model.

Hydrogen atoms of the ammonia solvent could not be located from difference
Fourier maps. They have not been included in the model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+2.2896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8179
_refine_ls_number_parameters     513
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002

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
Ir Ir 0.75283(2) 0.85059(2) 0.10007(2) 0.01640(4) Uani 1 1 d . . . . .
P1 P 0.69520(7) 0.87665(4) 0.21289(4) 0.02013(12) Uani 1 1 d . . . . .
P2 P 0.64112(7) 0.72258(4) 0.08809(3) 0.01913(12) Uani 1 1 d . . . . .
N1 N 0.90195(19) 0.77745(11) 0.16373(11) 0.0157(4) Uani 1 1 d . . . . .
C1 C 0.9061(3) 0.93059(16) 0.08882(15) 0.0228(5) Uani 1 1 d . . . . .
C2 C 0.8793(3) 0.87403(16) 0.02624(15) 0.0228(5) Uani 1 1 d . . . . .
C3 C 0.8077(3) 0.90139(18) -0.05245(16) 0.0273(6) Uani 1 1 d . . . . .
C4 C 0.6565(3) 0.88950(18) -0.06600(15) 0.0254(5) Uani 1 1 d . . . . .
C5 C 0.6067(2) 0.89559(15) 0.00535(13) 0.0197(5) Uani 1 1 d . . . . .
C6 C 0.6395(2) 0.95976(15) 0.05768(14) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.7237(3) 1.03335(16) 0.04702(16) 0.0253(5) Uani 1 1 d . . . . .
C8 C 0.8720(3) 1.02059(17) 0.08229(18) 0.0283(6) Uani 1 1 d . . . . .
C9 C 0.5264(3) 0.90077(16) 0.22049(14) 0.0236(5) Uani 1 1 d . . . . .
C10 C 0.4190(3) 0.88913(16) 0.15977(15) 0.0228(5) Uani 1 1 d . . . . .
C11 C 0.2888(3) 0.89895(18) 0.16669(17) 0.0305(6) Uani 1 1 d . . . . .
C12 C 0.2653(3) 0.9211(2) 0.23455(19) 0.0385(7) Uani 1 1 d . . . . .
C13 C 0.3710(3) 0.9329(2) 0.29596(19) 0.0408(8) Uani 1 1 d . . . . .
C14 C 0.5013(3) 0.92316(19) 0.28959(17) 0.0327(6) Uani 1 1 d . . . . .
C15 C 0.7920(3) 0.96173(17) 0.26100(14) 0.0250(5) Uani 1 1 d . . . . .
C16 C 0.7402(3) 1.04076(18) 0.25414(17) 0.0322(6) Uani 1 1 d . . . . .
C17 C 0.8217(4) 1.1073(2) 0.2807(2) 0.0400(7) Uani 1 1 d . . . . .
C18 C 0.9540(4) 1.0958(2) 0.3154(2) 0.0430(8) Uani 1 1 d . . . . .
C19 C 1.0059(3) 1.0181(2) 0.32303(18) 0.0388(7) Uani 1 1 d . . . . .
C20 C 0.9269(3) 0.9510(2) 0.29568(15) 0.0297(6) Uani 1 1 d . . . . .
C21 C 0.7308(3) 0.78884(18) 0.27657(15) 0.0308(6) Uani 1 1 d . . . . .
C22 C 0.6360(3) 0.71750(18) 0.24705(16) 0.0304(6) Uani 1 1 d . . . . .
C23 C 0.6627(3) 0.67052(17) 0.17970(15) 0.0260(5) Uani 1 1 d D . . . .
C24 C 0.7066(3) 0.64176(15) 0.03759(15) 0.0218(5) Uani 1 1 d . . . . .
C25 C 0.8132(3) 0.65769(17) 0.00584(17) 0.0276(6) Uani 1 1 d . . . . .
C26 C 0.8662(3) 0.59559(18) -0.03032(17) 0.0317(6) Uani 1 1 d . . . . .
C27 C 0.8121(3) 0.51762(18) -0.03548(16) 0.0291(6) Uani 1 1 d . . . . .
C28 C 0.7056(3) 0.50142(16) -0.00432(16) 0.0271(6) Uani 1 1 d D . . . .
C29 C 0.6526(3) 0.56372(16) 0.03168(15) 0.0249(5) Uani 1 1 d . . . . .
C30 C 0.4633(3) 0.71468(14) 0.04254(15) 0.0221(5) Uani 1 1 d . . . . .
C31 C 0.3633(3) 0.70822(17) 0.08166(17) 0.0290(6) Uani 1 1 d . . . . .
C32 C 0.2302(3) 0.71090(19) 0.0439(2) 0.0367(7) Uani 1 1 d . . . . .
C33 C 0.1942(3) 0.71957(19) -0.0324(2) 0.0380(7) Uani 1 1 d . . . . .
C34 C 0.2919(3) 0.72401(19) -0.07255(19) 0.0357(7) Uani 1 1 d . . . . .
C35 C 0.4248(3) 0.72130(17) -0.03497(16) 0.0285(6) Uani 1 1 d . . . . .
N2 N 1.0352(10) 0.7384(7) 0.3019(5) 0.215(4) Uani 1 1 d . . . . .
H1 H 0.986(3) 0.9199(19) 0.1228(18) 0.031(8) Uiso 1 1 d . . . . .
H2 H 0.942(3) 0.8334(18) 0.0251(17) 0.024(8) Uiso 1 1 d . . . . .
H3A H 0.827(3) 0.959(2) -0.0605(17) 0.026(8) Uiso 1 1 d . . . . .
H3B H 0.836(3) 0.872(2) -0.0914(19) 0.031(8) Uiso 1 1 d . . . . .
H4A H 0.601(3) 0.930(2) -0.1057(19) 0.040(9) Uiso 1 1 d . . . . .
H4B H 0.629(3) 0.836(2) -0.0845(19) 0.030(9) Uiso 1 1 d . . . . .
H5 H 0.524(3) 0.8714(18) -0.0008(16) 0.017(7) Uiso 1 1 d . . . . .
H6 H 0.573(3) 0.9734(18) 0.0843(16) 0.022(7) Uiso 1 1 d . . . . .
H7A H 0.705(3) 1.045(2) -0.0064(19) 0.031(8) Uiso 1 1 d . . . . .
H7B H 0.688(3) 1.0801(18) 0.0704(16) 0.020(7) Uiso 1 1 d . . . . .
H8A H 0.926(3) 1.0502(19) 0.0528(17) 0.027(8) Uiso 1 1 d . . . . .
H8B H 0.899(3) 1.043(2) 0.1396(19) 0.037(9) Uiso 1 1 d . . . . .
H10 H 0.431(3) 0.8730(18) 0.1144(17) 0.020(7) Uiso 1 1 d . . . . .
H11 H 0.221(4) 0.889(2) 0.127(2) 0.042(10) Uiso 1 1 d . . . . .
H12 H 0.168(4) 0.929(2) 0.239(2) 0.051(11) Uiso 1 1 d . . . . .
H13 H 0.360(4) 0.943(2) 0.345(2) 0.044(10) Uiso 1 1 d . . . . .
H14 H 0.570(4) 0.928(2) 0.332(2) 0.039(9) Uiso 1 1 d . . . . .
H16 H 0.651(4) 1.052(2) 0.228(2) 0.045(10) Uiso 1 1 d . . . . .
H17 H 0.787(4) 1.160(2) 0.276(2) 0.040(10) Uiso 1 1 d . . . . .
H18 H 1.012(4) 1.137(2) 0.334(2) 0.056(12) Uiso 1 1 d . . . . .
H19 H 1.087(5) 0.999(3) 0.346(3) 0.088(17) Uiso 1 1 d . . . . .
H20 H 0.961(3) 0.8992(19) 0.3009(16) 0.021(7) Uiso 1 1 d . . . . .
H21A H 0.829(4) 0.770(2) 0.280(2) 0.048(10) Uiso 1 1 d . . . . .
H21B H 0.723(4) 0.804(2) 0.325(2) 0.043(10) Uiso 1 1 d . . . . .
H22A H 0.641(4) 0.679(2) 0.284(2) 0.041(9) Uiso 1 1 d . . . . .
H22B H 0.541(3) 0.7333(18) 0.2382(16) 0.022(7) Uiso 1 1 d . . . . .
H23A H 0.752(2) 0.6545(19) 0.198(2) 0.039(10) Uiso 1 1 d D . . . .
H23B H 0.605(3) 0.625(2) 0.1723(19) 0.034(9) Uiso 1 1 d . . . . .
H25 H 0.848(3) 0.714(2) 0.0093(18) 0.032(8) Uiso 1 1 d . . . . .
H26 H 0.941(3) 0.609(2) -0.0524(18) 0.034(9) Uiso 1 1 d . . . . .
H27 H 0.848(3) 0.4771(19) -0.0573(17) 0.026(8) Uiso 1 1 d . . . . .
H28 H 0.669(3) 0.4489(13) -0.0103(18) 0.031(8) Uiso 1 1 d D . . . .
H29 H 0.577(4) 0.554(2) 0.048(2) 0.046(10) Uiso 1 1 d . . . . .
H31 H 0.385(4) 0.703(2) 0.134(2) 0.047(10) Uiso 1 1 d . . . . .
H32 H 0.171(4) 0.706(2) 0.071(2) 0.044(10) Uiso 1 1 d . . . . .
H33 H 0.109(4) 0.725(2) -0.058(2) 0.041(10) Uiso 1 1 d . . . . .
H34 H 0.271(3) 0.730(2) -0.120(2) 0.035(9) Uiso 1 1 d . . . . .
H35 H 0.483(3) 0.7254(19) -0.0615(18) 0.027(8) Uiso 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 N1 2.0790(18) . ?
Ir C1 2.103(3) . ?
Ir C2 2.131(3) . ?
Ir C5 2.146(2) . ?
Ir C6 2.177(2) . ?
Ir P1 2.3286(6) . ?
Ir P2 2.3769(6) . ?
P1 C15 1.817(3) . ?
P1 C9 1.827(3) . ?
P1 C21 1.834(3) . ?
P2 C24 1.835(3) . ?
P2 C30 1.835(3) . ?
P2 C23 1.852(3) . ?
C1 C2 1.451(4) . ?
C1 C8 1.513(4) . ?
C1 H1 0.93(3) . ?
C2 C3 1.527(4) . ?
C2 H2 0.93(3) . ?
C3 C4 1.537(4) . ?
C3 H3A 0.98(3) . ?
C3 H3B 0.96(3) . ?
C4 C5 1.521(3) . ?
C4 H4A 1.05(4) . ?
C4 H4B 0.96(3) . ?
C5 C6 1.410(3) . ?
C5 H5 0.93(3) . ?
C6 C7 1.526(3) . ?
C6 H6 0.96(3) . ?
C7 C8 1.531(4) . ?
C7 H7A 0.97(3) . ?
C7 H7B 0.99(3) . ?
C8 H8A 0.99(3) . ?
C8 H8B 1.09(3) . ?
C9 C10 1.388(4) . ?
C9 C14 1.404(4) . ?
C10 C11 1.391(4) . ?
C10 H10 0.91(3) . ?
C11 C12 1.375(4) . ?
C11 H11 0.91(4) . ?
C12 C13 1.385(5) . ?
C12 H12 1.04(4) . ?
C13 C14 1.389(4) . ?
C13 H13 0.96(4) . ?
C14 H14 0.92(4) . ?
C15 C16 1.394(4) . ?
C15 C20 1.400(4) . ?
C16 C17 1.393(4) . ?
C16 H16 0.95(4) . ?
C17 C18 1.379(5) . ?
C17 H17 0.92(3) . ?
C18 C19 1.373(5) . ?
C18 H18 0.91(4) . ?
C19 C20 1.389(4) . ?
C19 H19 0.90(5) . ?
C20 H20 0.91(3) . ?
C21 C22 1.538(4) . ?
C21 H21A 1.04(4) . ?
C21 H21B 0.94(4) . ?
C22 C23 1.537(4) . ?
C22 H22A 0.92(4) . ?
C22 H22B 0.99(3) . ?
C23 H23A 0.944(18) . ?
C23 H23B 0.95(3) . ?
C24 C29 1.388(4) . ?
C24 C25 1.389(4) . ?
C25 C26 1.395(4) . ?
C25 H25 0.99(3) . ?
C26 C27 1.387(4) . ?
C26 H26 0.98(3) . ?
C27 C28 1.382(4) . ?
C27 H27 0.90(3) . ?
C28 C29 1.396(4) . ?
C28 H28 0.935(17) . ?
C29 H29 0.92(4) . ?
C30 C35 1.389(4) . ?
C30 C31 1.396(4) . ?
C31 C32 1.388(4) . ?
C31 H31 0.94(4) . ?
C32 C33 1.369(5) . ?
C32 H32 0.88(4) . ?
C33 C34 1.388(5) . ?
C33 H33 0.90(4) . ?
C34 C35 1.385(4) . ?
C34 H34 0.86(4) . ?
C35 H35 0.86(3) . ?

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
N1 Ir C1 86.45(9) . . ?
N1 Ir C2 88.65(9) . . ?
C1 Ir C2 40.07(10) . . ?
N1 Ir C5 159.92(9) . . ?
C1 Ir C5 96.24(10) . . ?
C2 Ir C5 80.93(10) . . ?
N1 Ir C6 159.75(9) . . ?
C1 Ir C6 78.94(10) . . ?
C2 Ir C6 89.09(10) . . ?
C5 Ir C6 38.06(9) . . ?
N1 Ir P1 85.23(6) . . ?
C1 Ir P1 109.37(7) . . ?
C2 Ir P1 149.25(8) . . ?
C5 Ir P1 112.30(7) . . ?
C6 Ir P1 86.48(7) . . ?
N1 Ir P2 79.87(6) . . ?
C1 Ir P2 154.21(7) . . ?
C2 Ir P2 117.25(8) . . ?
C5 Ir P2 89.66(7) . . ?
C6 Ir P2 118.79(7) . . ?
P1 Ir P2 91.28(2) . . ?
C15 P1 C9 102.91(12) . . ?
C15 P1 C21 106.60(13) . . ?
C9 P1 C21 99.84(14) . . ?
C15 P1 Ir 110.22(9) . . ?
C9 P1 Ir 123.97(9) . . ?
C21 P1 Ir 111.69(10) . . ?
C24 P2 C30 99.71(12) . . ?
C24 P2 C23 98.56(12) . . ?
C30 P2 C23 105.90(13) . . ?
C24 P2 Ir 116.89(9) . . ?
C30 P2 Ir 121.11(8) . . ?
C23 P2 Ir 111.71(10) . . ?
C2 C1 C8 124.1(2) . . ?
C2 C1 Ir 71.00(14) . . ?
C8 C1 Ir 116.55(18) . . ?
C2 C1 H1 113(2) . . ?
C8 C1 H1 113(2) . . ?
Ir C1 H1 113(2) . . ?
C1 C2 C3 121.5(2) . . ?
C1 C2 Ir 68.94(14) . . ?
C3 C2 Ir 115.01(17) . . ?
C1 C2 H2 118.1(19) . . ?
C3 C2 H2 111.8(19) . . ?
Ir C2 H2 114.9(19) . . ?
C2 C3 C4 111.2(2) . . ?
C2 C3 H3A 110.9(18) . . ?
C4 C3 H3A 109.2(18) . . ?
C2 C3 H3B 113(2) . . ?
C4 C3 H3B 107(2) . . ?
H3A C3 H3B 105(3) . . ?
C5 C4 C3 113.1(2) . . ?
C5 C4 H4A 108.3(19) . . ?
C3 C4 H4A 113.4(19) . . ?
C5 C4 H4B 104(2) . . ?
C3 C4 H4B 112(2) . . ?
H4A C4 H4B 106(3) . . ?
C6 C5 C4 124.1(2) . . ?
C6 C5 Ir 72.13(14) . . ?
C4 C5 Ir 111.06(17) . . ?
C6 C5 H5 117.9(18) . . ?
C4 C5 H5 111.1(18) . . ?
Ir C5 H5 113.9(18) . . ?
C5 C6 C7 123.5(2) . . ?
C5 C6 Ir 69.81(14) . . ?
C7 C6 Ir 114.74(17) . . ?
C5 C6 H6 115.8(18) . . ?
C7 C6 H6 112.4(18) . . ?
Ir C6 H6 113.4(17) . . ?
C6 C7 C8 112.5(2) . . ?
C6 C7 H7A 107.3(19) . . ?
C8 C7 H7A 113.1(19) . . ?
C6 C7 H7B 105.8(17) . . ?
C8 C7 H7B 111.0(17) . . ?
H7A C7 H7B 107(3) . . ?
C1 C8 C7 110.9(2) . . ?
C1 C8 H8A 111.6(18) . . ?
C7 C8 H8A 109.9(18) . . ?
C1 C8 H8B 104.5(18) . . ?
C7 C8 H8B 111.5(18) . . ?
H8A C8 H8B 108(3) . . ?
C10 C9 C14 118.6(3) . . ?
C10 C9 P1 120.38(19) . . ?
C14 C9 P1 120.7(2) . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10 121.2(19) . . ?
C11 C10 H10 117.6(19) . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 121(2) . . ?
C10 C11 H11 119(2) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 119(2) . . ?
C13 C12 H12 121(2) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 124(2) . . ?
C14 C13 H13 116(2) . . ?
C13 C14 C9 119.9(3) . . ?
C13 C14 H14 119(2) . . ?
C9 C14 H14 121(2) . . ?
C16 C15 C20 118.5(3) . . ?
C16 C15 P1 120.7(2) . . ?
C20 C15 P1 120.0(2) . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 118(2) . . ?
C15 C16 H16 122(2) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119(2) . . ?
C16 C17 H17 120(2) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 116(3) . . ?
C17 C18 H18 125(3) . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 132(3) . . ?
C20 C19 H19 107(3) . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 121.1(19) . . ?
C15 C20 H20 118.7(19) . . ?
C22 C21 P1 110.8(2) . . ?
C22 C21 H21A 109(2) . . ?
P1 C21 H21A 108(2) . . ?
C22 C21 H21B 110(2) . . ?
P1 C21 H21B 110(2) . . ?
H21A C21 H21B 108(3) . . ?
C23 C22 C21 116.3(3) . . ?
C23 C22 H22A 105(2) . . ?
C21 C22 H22A 110(2) . . ?
C23 C22 H22B 111.0(17) . . ?
C21 C22 H22B 112.6(17) . . ?
H22A C22 H22B 100(3) . . ?
C22 C23 P2 119.7(2) . . ?
C22 C23 H23A 101(2) . . ?
P2 C23 H23A 111(2) . . ?
C22 C23 H23B 106(2) . . ?
P2 C23 H23B 107(2) . . ?
H23A C23 H23B 111(3) . . ?
C29 C24 C25 119.0(2) . . ?
C29 C24 P2 120.8(2) . . ?
C25 C24 P2 120.15(19) . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 117.6(19) . . ?
C26 C25 H25 122.2(19) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 122(2) . . ?
C25 C26 H26 118(2) . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120(2) . . ?
C26 C27 H27 120(2) . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28 118(2) . . ?
C29 C28 H28 122(2) . . ?
C24 C29 C28 120.9(3) . . ?
C24 C29 H29 120(2) . . ?
C28 C29 H29 119(2) . . ?
C35 C30 C31 117.8(3) . . ?
C35 C30 P2 118.3(2) . . ?
C31 C30 P2 123.7(2) . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119(2) . . ?
C30 C31 H31 120(2) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 122(2) . . ?
C31 C32 H32 117(2) . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33 123(2) . . ?
C34 C33 H33 117(2) . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120(2) . . ?
C33 C34 H34 121(2) . . ?
C34 C35 C30 121.5(3) . . ?
C34 C35 H35 117(2) . . ?
C30 C35 H35 121(2) . . ?

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
C8 C1 C2 C3 -2.5(4) . . . . ?
Ir C1 C2 C3 107.2(2) . . . . ?
C8 C1 C2 Ir -109.7(2) . . . . ?
C1 C2 C3 C4 -91.1(3) . . . . ?
Ir C2 C3 C4 -11.4(3) . . . . ?
C2 C3 C4 C5 28.8(3) . . . . ?
C3 C4 C5 C6 49.4(3) . . . . ?
C3 C4 C5 Ir -32.7(3) . . . . ?
C4 C5 C6 C7 3.2(4) . . . . ?
Ir C5 C6 C7 106.9(2) . . . . ?
C4 C5 C6 Ir -103.7(2) . . . . ?
C5 C6 C7 C8 -92.3(3) . . . . ?
Ir C6 C7 C8 -10.9(3) . . . . ?
C2 C1 C8 C7 55.9(3) . . . . ?
Ir C1 C8 C7 -28.3(3) . . . . ?
C6 C7 C8 C1 24.3(3) . . . . ?
C15 P1 C9 C10 138.2(2) . . . . ?
C21 P1 C9 C10 -112.1(2) . . . . ?
Ir P1 C9 C10 12.6(3) . . . . ?
C15 P1 C9 C14 -48.5(3) . . . . ?
C21 P1 C9 C14 61.2(3) . . . . ?
Ir P1 C9 C14 -174.08(19) . . . . ?
C14 C9 C10 C11 -0.3(4) . . . . ?
P1 C9 C10 C11 173.2(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C9 -0.4(5) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
P1 C9 C14 C13 -173.2(2) . . . . ?
C9 P1 C15 C16 -37.9(3) . . . . ?
C21 P1 C15 C16 -142.4(2) . . . . ?
Ir P1 C15 C16 96.2(2) . . . . ?
C9 P1 C15 C20 152.3(2) . . . . ?
C21 P1 C15 C20 47.7(3) . . . . ?
Ir P1 C15 C20 -73.7(2) . . . . ?
C20 C15 C16 C17 0.6(4) . . . . ?
P1 C15 C16 C17 -169.5(2) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C15 -1.2(5) . . . . ?
C16 C15 C20 C19 0.6(4) . . . . ?
P1 C15 C20 C19 170.7(2) . . . . ?
C15 P1 C21 C22 170.3(2) . . . . ?
C9 P1 C21 C22 63.6(2) . . . . ?
Ir P1 C21 C22 -69.2(2) . . . . ?
P1 C21 C22 C23 73.9(3) . . . . ?
C21 C22 C23 P2 -65.8(3) . . . . ?
C24 P2 C23 C22 173.2(2) . . . . ?
C30 P2 C23 C22 -84.1(3) . . . . ?
Ir P2 C23 C22 49.6(3) . . . . ?
C30 P2 C24 C29 -51.4(2) . . . . ?
C23 P2 C24 C29 56.5(2) . . . . ?
Ir P2 C24 C29 176.21(19) . . . . ?
C30 P2 C24 C25 129.8(2) . . . . ?
C23 P2 C24 C25 -122.3(2) . . . . ?
Ir P2 C24 C25 -2.6(3) . . . . ?
C29 C24 C25 C26 -1.1(4) . . . . ?
P2 C24 C25 C26 177.7(2) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C25 C24 C29 C28 1.2(4) . . . . ?
P2 C24 C29 C28 -177.6(2) . . . . ?
C27 C28 C29 C24 -0.9(4) . . . . ?
C24 P2 C30 C35 -55.5(2) . . . . ?
C23 P2 C30 C35 -157.3(2) . . . . ?
Ir P2 C30 C35 74.3(2) . . . . ?
C24 P2 C30 C31 129.3(2) . . . . ?
C23 P2 C30 C31 27.4(3) . . . . ?
Ir P2 C30 C31 -101.0(2) . . . . ?
C35 C30 C31 C32 -1.9(4) . . . . ?
P2 C30 C31 C32 173.4(2) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C32 C33 C34 C35 -1.3(5) . . . . ?
C33 C34 C35 C30 -0.4(5) . . . . ?
C31 C30 C35 C34 2.0(4) . . . . ?
P2 C30 C35 C34 -173.6(2) . . . . ?

_refine_diff_density_max         1.411
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.104

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_PLAT430_cmpnd_7NH3          
;
PROBLEM: Short Inter D...A Contact  N1     ..  N2      ..       2.66 Ang.  
RESPONSE: 

N-H hydrogen atoms of the amido fragment have not been included in the 
model as their refinement does not converge. 
However short intermolecular N...N distance, together with NOESY studies
support the existence of an intermolecula N-H...N interaction.

;
# end Validation Reply Form

####################################################################### 
# 
# 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_cmpnd_5
_database_code_depnum_ccdc_archive 'CCDC 1538222'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H39 Ir P2'
_chemical_formula_sum            'C36 H39 Ir P2'
_chemical_formula_weight         725.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.5310(10)
_cell_length_b                   18.3871(12)
_cell_length_c                   20.0878(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6105.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.215
_cell_measurement_theta_max      25.323

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    4.502
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_T_max  0.7163
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 DUO CCD sysyem'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            92015
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         27.893
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7078
_reflns_number_gt                4854
_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       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;
 Hydrogen atoms of the cod fragment and the hydride were included in the model
 in observed positions and freely isotropically refined. 

 At the end of the refinement the only residual density peak bigger than 1 e/A^3
 (1.10 e/A^3) is found close to the iridium atom. It has no chemical sense.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+14.6346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7078
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.80885(2) 0.14665(2) 0.71693(2) 0.01722(5) Uani 1 1 d . . . . .
P1 P 0.76124(6) 0.06295(5) 0.79299(5) 0.0194(2) Uani 1 1 d . . . . .
P2 P 0.74389(7) 0.09939(6) 0.62722(5) 0.0200(2) Uani 1 1 d . . . . .
C1 C 0.8912(3) 0.2046(2) 0.7856(2) 0.0318(10) Uani 1 1 d . . . . .
C2 C 0.9294(2) 0.1382(3) 0.7609(2) 0.0290(10) Uani 1 1 d . . . . .
C3 C 0.9418(2) 0.1215(3) 0.6928(2) 0.0277(10) Uani 1 1 d . . . . .
C4 C 0.9676(3) 0.1753(3) 0.6418(2) 0.0303(10) Uani 1 1 d . . . . .
C5 C 0.9204(3) 0.2292(3) 0.6246(2) 0.0313(10) Uani 1 1 d . . . . .
C6 C 0.8409(3) 0.2407(2) 0.6587(2) 0.0267(10) Uani 1 1 d . . . . .
C7 C 0.8500(3) 0.3042(3) 0.7061(2) 0.0349(11) Uani 1 1 d . . . . .
C8 C 0.9088(3) 0.2818(3) 0.7614(2) 0.0365(12) Uani 1 1 d . . . . .
C9 C 0.7829(3) 0.0917(2) 0.8790(2) 0.0243(9) Uani 1 1 d . . . . .
C10 C 0.7341(3) 0.1441(2) 0.9094(2) 0.0293(9) Uani 1 1 d . . . . .
H10 H 0.6889 0.1633 0.8861 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7512(3) 0.1685(2) 0.9736(2) 0.0382(12) Uani 1 1 d . . . . .
H11 H 0.7174 0.2038 0.9941 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8178(3) 0.1411(3) 1.0074(2) 0.0421(12) Uani 1 1 d . . . . .
H12 H 0.8291 0.1570 1.0514 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8674(3) 0.0908(2) 0.9772(2) 0.0369(12) Uani 1 1 d . . . . .
H13 H 0.9139 0.0735 1.0000 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8502(3) 0.0653(2) 0.9138(2) 0.0279(10) Uani 1 1 d . . . . .
H14 H 0.8842 0.0297 0.8938 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7994(2) -0.0312(2) 0.79472(18) 0.0212(9) Uani 1 1 d . . . . .
C16 C 0.7740(3) -0.0807(2) 0.8434(2) 0.0272(9) Uani 1 1 d . . . . .
H16 H 0.7357 -0.0661 0.8761 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8042(3) -0.1507(2) 0.8442(2) 0.0339(10) Uani 1 1 d . . . . .
H17 H 0.7863 -0.1841 0.8771 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8606(3) -0.1726(2) 0.7973(2) 0.0333(11) Uani 1 1 d . . . . .
H18 H 0.8817 -0.2206 0.7984 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8863(3) -0.1242(2) 0.7487(2) 0.0321(11) Uani 1 1 d . . . . .
H19 H 0.9250 -0.1390 0.7165 0.038 Uiso 1 1 calc R U . . .
C20 C 0.8553(2) -0.0538(2) 0.7473(2) 0.0256(9) Uani 1 1 d . . . . .
H20 H 0.8724 -0.0210 0.7136 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6503(3) 0.0504(2) 0.7975(2) 0.0273(10) Uani 1 1 d . . . . .
H21A H 0.6367 0.0346 0.8433 0.033 Uiso 1 1 calc R U . . .
H21B H 0.6246 0.0984 0.7905 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6120(3) -0.0037(2) 0.7486(2) 0.0282(10) Uani 1 1 d . . . . .
H22A H 0.6430 -0.0497 0.7510 0.034 Uiso 1 1 calc R U . . .
H22B H 0.5564 -0.0143 0.7642 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6071(3) 0.0191(2) 0.6754(2) 0.0290(10) Uani 1 1 d . . . . .
H23A H 0.5880 0.0701 0.6735 0.035 Uiso 1 1 calc R U . . .
H23B H 0.5657 -0.0114 0.6532 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6868(3) 0.0134(2) 0.6354(2) 0.0258(9) Uani 1 1 d . . . . .
H24A H 0.6740 -0.0048 0.5902 0.031 Uiso 1 1 calc R U . . .
H24B H 0.7220 -0.0231 0.6571 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8103(3) 0.0791(2) 0.55588(19) 0.0240(9) Uani 1 1 d . . . . .
C26 C 0.8415(3) 0.0097(3) 0.5451(2) 0.0322(11) Uani 1 1 d . . . . .
H26 H 0.8266 -0.0290 0.5738 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8946(3) -0.0033(3) 0.4922(2) 0.0412(13) Uani 1 1 d . . . . .
H27 H 0.9157 -0.0508 0.4853 0.049 Uiso 1 1 calc R U . . .
C28 C 0.9165(3) 0.0528(3) 0.4502(2) 0.0444(14) Uani 1 1 d . . . . .
H28 H 0.9530 0.0440 0.4146 0.053 Uiso 1 1 calc R U . . .
C29 C 0.8854(3) 0.1215(3) 0.4598(2) 0.0392(13) Uani 1 1 d . . . . .
H29 H 0.9000 0.1598 0.4304 0.047 Uiso 1 1 calc R U . . .
C30 C 0.8327(3) 0.1352(3) 0.5123(2) 0.0300(10) Uani 1 1 d . . . . .
H30 H 0.8118 0.1828 0.5187 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6659(2) 0.1563(2) 0.5867(2) 0.0238(9) Uani 1 1 d . . . . .
C32 C 0.6345(3) 0.2176(2) 0.6175(2) 0.0305(10) Uani 1 1 d . . . . .
H32 H 0.6544 0.2318 0.6599 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5740(3) 0.2586(3) 0.5870(2) 0.0439(13) Uani 1 1 d . . . . .
H33 H 0.5529 0.3004 0.6088 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5444(3) 0.2385(3) 0.5248(2) 0.0421(13) Uani 1 1 d . . . . .
H34 H 0.5034 0.2666 0.5039 0.051 Uiso 1 1 calc R U . . .
C35 C 0.5752(3) 0.1772(3) 0.4936(2) 0.0347(11) Uani 1 1 d . . . . .
H35 H 0.5549 0.1629 0.4513 0.042 Uiso 1 1 calc R U . . .
C36 C 0.6357(2) 0.1364(2) 0.5239(2) 0.0274(10) Uani 1 1 d . . . . .
H36 H 0.6567 0.0947 0.5020 0.033 Uiso 1 1 calc R U . . .
H1 H 0.882(3) 0.207(2) 0.834(2) 0.045(14) Uiso 1 1 d . . . . .
H2 H 0.933(3) 0.101(3) 0.792(2) 0.055(16) Uiso 1 1 d . . . . .
H3 H 0.960(2) 0.074(2) 0.6858(19) 0.019(11) Uiso 1 1 d . . . . .
H4 H 1.020(2) 0.167(2) 0.6223(19) 0.021(11) Uiso 1 1 d . . . . .
H5 H 0.939(3) 0.270(2) 0.596(2) 0.034(13) Uiso 1 1 d . . . . .
H6 H 0.799(3) 0.253(2) 0.625(2) 0.041(13) Uiso 1 1 d . . . . .
H7A H 0.873(3) 0.350(3) 0.682(2) 0.041(13) Uiso 1 1 d . . . . .
H7B H 0.797(3) 0.317(3) 0.727(2) 0.043(14) Uiso 1 1 d . . . . .
H8A H 0.966(3) 0.281(3) 0.742(3) 0.069(19) Uiso 1 1 d . . . . .
H8B H 0.909(3) 0.315(3) 0.804(3) 0.061(17) Uiso 1 1 d . . . . .
H H 0.733(3) 0.188(2) 0.737(2) 0.042(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C6 2.154(4) . ?
Ir1 C2 2.185(4) . ?
Ir1 C1 2.211(4) . ?
Ir1 P2 2.2706(10) . ?
Ir1 C3 2.297(4) . ?
Ir1 P1 2.3071(10) . ?
Ir1 H 1.53(4) . ?
P1 C9 1.842(4) . ?
P1 C15 1.842(4) . ?
P1 C21 1.850(4) . ?
P2 C25 1.843(4) . ?
P2 C31 1.849(4) . ?
P2 C24 1.849(4) . ?
C1 C2 1.460(6) . ?
C1 C8 1.529(6) . ?
C1 H1 0.98(5) . ?
C2 C3 1.417(6) . ?
C2 H2 0.92(5) . ?
C3 C4 1.486(6) . ?
C3 H3 0.94(4) . ?
C4 C5 1.309(6) . ?
C4 H4 0.96(4) . ?
C5 C6 1.497(6) . ?
C5 H5 0.99(4) . ?
C6 C7 1.514(6) . ?
C6 H6 1.00(4) . ?
C7 C8 1.532(7) . ?
C7 H7A 1.05(5) . ?
C7 H7B 1.00(5) . ?
C8 H8A 1.03(6) . ?
C8 H8B 1.05(5) . ?
C9 C10 1.396(6) . ?
C9 C14 1.401(6) . ?
C10 C11 1.394(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.391(5) . ?
C15 C16 1.401(5) . ?
C16 C17 1.381(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.535(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.531(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.548(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.393(6) . ?
C25 C30 1.403(6) . ?
C26 C27 1.398(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.386(6) . ?
C31 C36 1.405(5) . ?
C32 C33 1.394(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(6) . ?
C35 H35 0.9500 . ?
C36 H36 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
C6 Ir1 C2 93.00(17) . . ?
C6 Ir1 C1 78.50(17) . . ?
C2 Ir1 C1 38.80(17) . . ?
C6 Ir1 P2 89.58(12) . . ?
C2 Ir1 P2 136.47(12) . . ?
C1 Ir1 P2 166.05(13) . . ?
C6 Ir1 C3 79.14(17) . . ?
C2 Ir1 C3 36.75(16) . . ?
C1 Ir1 C3 68.87(17) . . ?
P2 Ir1 C3 102.01(12) . . ?
C6 Ir1 P1 168.26(12) . . ?
C2 Ir1 P1 89.77(12) . . ?
C1 Ir1 P1 96.78(12) . . ?
P2 Ir1 P1 96.26(4) . . ?
C3 Ir1 P1 109.40(12) . . ?
C6 Ir1 H 86.8(16) . . ?
C2 Ir1 H 133.0(16) . . ?
C1 Ir1 H 96.0(16) . . ?
P2 Ir1 H 90.5(16) . . ?
C3 Ir1 H 161.0(16) . . ?
P1 Ir1 H 83.0(16) . . ?
C9 P1 C15 100.71(18) . . ?
C9 P1 C21 100.49(19) . . ?
C15 P1 C21 102.81(19) . . ?
C9 P1 Ir1 111.29(13) . . ?
C15 P1 Ir1 121.48(13) . . ?
C21 P1 Ir1 116.97(14) . . ?
C25 P2 C31 100.82(18) . . ?
C25 P2 C24 101.52(19) . . ?
C31 P2 C24 99.60(19) . . ?
C25 P2 Ir1 114.39(14) . . ?
C31 P2 Ir1 117.54(14) . . ?
C24 P2 Ir1 119.90(13) . . ?
C2 C1 C8 125.8(4) . . ?
C2 C1 Ir1 69.6(2) . . ?
C8 C1 Ir1 111.5(3) . . ?
C2 C1 H1 116(3) . . ?
C8 C1 H1 108(3) . . ?
Ir1 C1 H1 123(3) . . ?
C3 C2 C1 124.8(4) . . ?
C3 C2 Ir1 75.9(2) . . ?
C1 C2 Ir1 71.6(2) . . ?
C3 C2 H2 118(3) . . ?
C1 C2 H2 115(3) . . ?
Ir1 C2 H2 113(3) . . ?
C2 C3 C4 124.3(4) . . ?
C2 C3 Ir1 67.3(2) . . ?
C4 C3 Ir1 106.7(3) . . ?
C2 C3 H3 113(2) . . ?
C4 C3 H3 115(2) . . ?
Ir1 C3 H3 122(2) . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 123(2) . . ?
C3 C4 H4 116(2) . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 123(3) . . ?
C6 C5 H5 115(3) . . ?
C5 C6 C7 108.0(4) . . ?
C5 C6 Ir1 110.6(3) . . ?
C7 C6 Ir1 107.6(3) . . ?
C5 C6 H6 109(3) . . ?
C7 C6 H6 109(3) . . ?
Ir1 C6 H6 112(3) . . ?
C6 C7 C8 108.2(4) . . ?
C6 C7 H7A 111(2) . . ?
C8 C7 H7A 109(2) . . ?
C6 C7 H7B 111(3) . . ?
C8 C7 H7B 109(3) . . ?
H7A C7 H7B 109(4) . . ?
C1 C8 C7 111.0(4) . . ?
C1 C8 H8A 106(3) . . ?
C7 C8 H8A 109(3) . . ?
C1 C8 H8B 106(3) . . ?
C7 C8 H8B 116(3) . . ?
H8A C8 H8B 108(4) . . ?
C10 C9 C14 118.7(4) . . ?
C10 C9 P1 119.8(3) . . ?
C14 C9 P1 121.5(3) . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C20 C15 C16 118.9(4) . . ?
C20 C15 P1 119.7(3) . . ?
C16 C15 P1 121.4(3) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.6(4) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 P1 117.3(3) . . ?
C22 C21 H21A 108.0 . . ?
P1 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
P1 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C23 C22 C21 117.3(4) . . ?
C23 C22 H22A 108.0 . . ?
C21 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
C21 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
C22 C23 C24 115.8(4) . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
C24 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 P2 115.0(3) . . ?
C23 C24 H24A 108.5 . . ?
P2 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
P2 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C30 118.6(4) . . ?
C26 C25 P2 121.8(3) . . ?
C30 C25 P2 119.6(3) . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C32 C31 C36 118.5(4) . . ?
C32 C31 P2 121.7(3) . . ?
C36 C31 P2 119.7(3) . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?

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
C8 C1 C2 C3 -45.3(7) . . . . ?
Ir1 C1 C2 C3 57.1(4) . . . . ?
C8 C1 C2 Ir1 -102.4(4) . . . . ?
C1 C2 C3 C4 40.1(7) . . . . ?
Ir1 C2 C3 C4 95.2(4) . . . . ?
C1 C2 C3 Ir1 -55.2(4) . . . . ?
C2 C3 C4 C5 -66.3(6) . . . . ?
Ir1 C3 C4 C5 7.3(5) . . . . ?
C3 C4 C5 C6 3.6(7) . . . . ?
C4 C5 C6 C7 104.2(5) . . . . ?
C4 C5 C6 Ir1 -13.2(6) . . . . ?
C5 C6 C7 C8 -66.5(5) . . . . ?
Ir1 C6 C7 C8 52.9(4) . . . . ?
C2 C1 C8 C7 93.3(6) . . . . ?
Ir1 C1 C8 C7 13.4(5) . . . . ?
C6 C7 C8 C1 -43.2(5) . . . . ?
C15 P1 C9 C10 -150.9(3) . . . . ?
C21 P1 C9 C10 -45.5(4) . . . . ?
Ir1 P1 C9 C10 79.0(3) . . . . ?
C15 P1 C9 C14 32.8(4) . . . . ?
C21 P1 C9 C14 138.1(3) . . . . ?
Ir1 P1 C9 C14 -97.3(3) . . . . ?
C14 C9 C10 C11 -1.3(6) . . . . ?
P1 C9 C10 C11 -177.7(3) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C11 C12 C13 C14 -2.1(7) . . . . ?
C12 C13 C14 C9 1.5(7) . . . . ?
C10 C9 C14 C13 0.2(6) . . . . ?
P1 C9 C14 C13 176.6(3) . . . . ?
C9 P1 C15 C20 -126.5(3) . . . . ?
C21 P1 C15 C20 130.0(3) . . . . ?
Ir1 P1 C15 C20 -3.2(4) . . . . ?
C9 P1 C15 C16 52.8(4) . . . . ?
C21 P1 C15 C16 -50.6(4) . . . . ?
Ir1 P1 C15 C16 176.1(3) . . . . ?
C20 C15 C16 C17 0.2(6) . . . . ?
P1 C15 C16 C17 -179.2(3) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C16 C15 C20 C19 -0.9(6) . . . . ?
P1 C15 C20 C19 178.4(3) . . . . ?
C18 C19 C20 C15 0.9(7) . . . . ?
C9 P1 C21 C22 -153.6(3) . . . . ?
C15 P1 C21 C22 -50.0(3) . . . . ?
Ir1 P1 C21 C22 85.8(3) . . . . ?
P1 C21 C22 C23 -72.4(5) . . . . ?
C21 C22 C23 C24 77.4(5) . . . . ?
C22 C23 C24 P2 -97.6(4) . . . . ?
C25 P2 C24 C23 -161.2(3) . . . . ?
C31 P2 C24 C23 -58.0(3) . . . . ?
Ir1 P2 C24 C23 71.7(3) . . . . ?
C31 P2 C25 C26 -136.9(4) . . . . ?
C24 P2 C25 C26 -34.6(4) . . . . ?
Ir1 P2 C25 C26 96.0(4) . . . . ?
C31 P2 C25 C30 45.5(4) . . . . ?
C24 P2 C25 C30 147.7(3) . . . . ?
Ir1 P2 C25 C30 -81.7(3) . . . . ?
C30 C25 C26 C27 0.6(6) . . . . ?
P2 C25 C26 C27 -177.1(3) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?
C26 C27 C28 C29 -0.6(7) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C28 C29 C30 C25 -0.3(7) . . . . ?
C26 C25 C30 C29 -0.4(6) . . . . ?
P2 C25 C30 C29 177.3(3) . . . . ?
C25 P2 C31 C32 -139.5(4) . . . . ?
C24 P2 C31 C32 116.7(4) . . . . ?
Ir1 P2 C31 C32 -14.5(4) . . . . ?
C25 P2 C31 C36 42.2(4) . . . . ?
C24 P2 C31 C36 -61.6(4) . . . . ?
Ir1 P2 C31 C36 167.2(3) . . . . ?
C36 C31 C32 C33 0.2(7) . . . . ?
P2 C31 C32 C33 -178.1(4) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C32 C33 C34 C35 0.4(8) . . . . ?
C33 C34 C35 C36 -0.5(8) . . . . ?
C34 C35 C36 C31 0.5(7) . . . . ?
C32 C31 C36 C35 -0.4(6) . . . . ?
P2 C31 C36 C35 178.0(3) . . . . ?

_refine_diff_density_max         1.101
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.136

_shelxl_version_number           2014-3

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

data_cmpnd_4
_database_code_depnum_ccdc_archive 'CCDC 1538221'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C105 H94 F8 IR2 N2 P6, 5(C7 H8)'
_chemical_formula_sum            'C140 H134 F8 Ir2 N2 P6'
_chemical_formula_weight         2566.70

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   44.924(2)
_cell_length_b                   47.578(2)
_cell_length_c                   21.0515(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     44996(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.302
_cell_measurement_theta_max      24.744

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             20864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    2.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_T_max  0.7768
_exptl_absorpt_process_details   
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;




_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            129633
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.712
_diffrn_reflns_theta_max         28.783
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             26983
_reflns_number_gt                22357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_max     0.891
_reflns_Friedel_fraction_full    0.988

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'

_refine_special_details          
;The asymmetric unit contains a dinuclear complex and five toluene 
molecules. 

Hydrogen atoms have been included in the model in calculated
positions and refined with a riding model.

Three of the toluene molecules have been observed in Fouerier 
difference maps. Carbon atoms have been included in the model
and refined with geometrical restraints (AFIX 66) and a common
isotropic thermal parameter. 

Once the model including the dinuclear complex and the three 
toluene molecules in the asymmetric unit is refined, large solvent 
accessible voids are detected. Residual density peaks do not allow 
for a proper interpretation and refinement.

An analysis of the solvent region has been performed using the 
SQUEEZE program. The contribution of the observed contents to 
the total structure factor has been calculated and incorporated
in the further least-squares refinement of the main residues. 
Details are given below., SQUEEZE
;

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 -0.210 617 242 ' '
2 0.000 0.500 0.290 617 242 ' '
3 0.250 0.250 1.040 617 242 ' '
4 0.250 0.750 0.540 617 242 ' '
5 0.500 0.500 0.790 617 242 ' '
6 0.500 1.000 0.290 617 242 ' '
7 0.750 0.250 0.540 617 242 ' '
8 0.750 0.750 1.040 617 242 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;

SQUEEZE program has been used to calculated and correct for
density identified in the solvent accessible areas. 
The total potential solvent void (4890 A^3 /unit cell) and
the electron count (1936 e) agree with the presence of
two additional toluene molecules in the asymetric unit.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+85.4360P] 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_abs_structure_details 
;
 Flack x determined using 8996 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         26983
_refine_ls_number_parameters     1136
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.006
_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
C301 C 0.3370(7) 0.1741(5) 0.071(2) 0.293(5) Uiso 1 1 d DG U . . .
C302 C 0.3372(7) 0.1827(7) 0.1339(19) 0.293(5) Uiso 1 1 d G U . . .
H302 H 0.3537 0.1783 0.1603 0.352 Uiso 1 1 calc R U . . .
C303 C 0.3133(10) 0.1978(6) 0.1582(12) 0.293(5) Uiso 1 1 d G U . . .
H303 H 0.3134 0.2037 0.2013 0.352 Uiso 1 1 calc R U . . .
C304 C 0.2892(7) 0.2042(5) 0.120(2) 0.293(5) Uiso 1 1 d G U . . .
H304 H 0.2728 0.2145 0.1362 0.352 Uiso 1 1 calc R U . . .
C305 C 0.2890(7) 0.1956(7) 0.0564(19) 0.293(5) Uiso 1 1 d G U . . .
H305 H 0.2725 0.2000 0.0300 0.352 Uiso 1 1 calc R U . . .
C306 C 0.3129(10) 0.1805(6) 0.0321(12) 0.293(5) Uiso 1 1 d G U . . .
H306 H 0.3128 0.1746 -0.0110 0.352 Uiso 1 1 calc R U . . .
C307 C 0.3589(8) 0.1641(9) 0.0272(17) 0.293(5) Uiso 1 1 d D U . . .
H30A H 0.3494 0.1602 -0.0139 0.440 Uiso 1 1 calc R U . . .
H30B H 0.3743 0.1784 0.0216 0.440 Uiso 1 1 calc R U . . .
H30C H 0.3679 0.1469 0.0438 0.440 Uiso 1 1 calc R U . . .
C401 C 0.2667(6) 0.1381(7) 0.3478(19) 0.293(5) Uiso 1 1 d DG U . . .
C402 C 0.2483(8) 0.1600(8) 0.3667(12) 0.293(5) Uiso 1 1 d G U . . .
H402 H 0.2468 0.1648 0.4104 0.352 Uiso 1 1 calc R U . . .
C403 C 0.2322(5) 0.1750(5) 0.322(2) 0.293(5) Uiso 1 1 d G U . . .
H403 H 0.2196 0.1900 0.3347 0.352 Uiso 1 1 calc R U . . .
C404 C 0.2345(6) 0.1681(7) 0.2578(17) 0.293(5) Uiso 1 1 d G U . . .
H404 H 0.2235 0.1783 0.2270 0.352 Uiso 1 1 calc R U . . .
C405 C 0.2529(8) 0.1461(8) 0.2388(13) 0.293(5) Uiso 1 1 d G U . . .
H405 H 0.2544 0.1414 0.1951 0.352 Uiso 1 1 calc R U . . .
C406 C 0.2690(6) 0.1311(5) 0.284(2) 0.293(5) Uiso 1 1 d G U . . .
H406 H 0.2816 0.1161 0.2709 0.352 Uiso 1 1 calc R U . . .
C407 C 0.2875(8) 0.1207(8) 0.3797(18) 0.293(5) Uiso 1 1 d D U . . .
H40A H 0.2962 0.1074 0.3495 0.440 Uiso 1 1 calc R U . . .
H40B H 0.3033 0.1324 0.3980 0.440 Uiso 1 1 calc R U . . .
H40C H 0.2774 0.1104 0.4137 0.440 Uiso 1 1 calc R U . . .
C501 C 0.4301(5) 0.0916(10) 0.3206(13) 0.293(5) Uiso 1 1 d G U . . .
C502 C 0.4261(6) 0.0700(6) 0.277(2) 0.293(5) Uiso 1 1 d G U . . .
H502 H 0.4329 0.0516 0.2865 0.352 Uiso 1 1 calc R U . . .
C503 C 0.4119(7) 0.0753(7) 0.2195(18) 0.293(5) Uiso 1 1 d G U . . .
H503 H 0.4092 0.0606 0.1897 0.352 Uiso 1 1 calc R U . . .
C504 C 0.4019(5) 0.1023(10) 0.2056(12) 0.293(5) Uiso 1 1 d G U . . .
H504 H 0.3922 0.1059 0.1663 0.352 Uiso 1 1 calc R U . . .
C505 C 0.4059(6) 0.1239(5) 0.249(2) 0.293(5) Uiso 1 1 d G U . . .
H505 H 0.3990 0.1423 0.2398 0.352 Uiso 1 1 calc R U . . .
C506 C 0.4201(7) 0.1185(8) 0.3068(17) 0.293(5) Uiso 1 1 d G U . . .
H506 H 0.4228 0.1333 0.3366 0.352 Uiso 1 1 calc R U . . .
C507 C 0.4493(9) 0.0872(9) 0.3741(19) 0.293(5) Uiso 1 1 d . U . . .
H50A H 0.4498 0.1043 0.4002 0.440 Uiso 1 1 calc R U . . .
H50B H 0.4418 0.0715 0.3996 0.440 Uiso 1 1 calc R U . . .
H50C H 0.4695 0.0829 0.3591 0.440 Uiso 1 1 calc R U . . .
Ir1 Ir 0.37180(2) 0.01361(2) 0.97981(2) 0.02815(8) Uani 1 1 d . . . . .
Ir2 Ir 0.32700(2) 0.02965(2) 0.55706(2) 0.03060(9) Uani 1 1 d . . . . .
P1 P 0.32290(5) 0.02878(5) 0.98426(13) 0.0333(5) Uani 1 1 d . . . . .
P2 P 0.36575(5) -0.01952(5) 1.05954(13) 0.0346(5) Uani 1 1 d . . . . .
P3 P 0.36643(5) -0.01808(5) 0.89497(13) 0.0311(5) Uani 1 1 d . . . . .
P5 P 0.33637(6) 0.00786(5) 0.45990(13) 0.0380(6) Uani 1 1 d . . . . .
P4 P 0.37468(5) 0.04832(6) 0.56245(14) 0.0423(6) Uani 1 1 d . . . . .
P6 P 0.33526(5) -0.00768(5) 0.62661(13) 0.0361(6) Uani 1 1 d . . . . .
N1 N 0.38452(19) 0.10035(17) 0.9211(4) 0.046(2) Uani 1 1 d . . . . .
H1A H 0.3904 0.0991 0.8814 0.055 Uiso 1 1 calc R U . . .
H1B H 0.3809 0.1169 0.9381 0.055 Uiso 1 1 calc R U . . .
N2 N 0.30694(18) 0.10677(16) 0.6560(4) 0.0402(19) Uani 1 1 d . . . . .
H2A H 0.3030 0.1011 0.6949 0.048 Uiso 1 1 calc R U . . .
H2B H 0.3080 0.1248 0.6474 0.048 Uiso 1 1 calc R U . . .
C5 C 0.38777(19) 0.04830(19) 0.9228(5) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.3805 0.0483 0.8779 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3806(2) 0.07439(19) 0.9597(5) 0.038(2) Uani 1 1 d . . . . .
H4 H 0.3592 0.0733 0.9727 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3998(2) 0.0720(2) 1.0204(5) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.3917 0.0836 1.0560 0.047 Uiso 1 1 calc R U . . .
C2 C 0.39954(19) 0.04088(18) 1.0360(5) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.4013 0.0360 1.0820 0.038 Uiso 1 1 calc R U . . .
C1 C 0.41668(18) 0.02349(18) 0.9923(4) 0.0302(19) Uani 1 1 d . . . . .
H1 H 0.4315 0.0093 1.0074 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4212(2) 0.04064(19) 0.9309(5) 0.035(2) Uani 1 1 d . . . . .
H6 H 0.4293 0.0292 0.8949 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4413(2) 0.0649(2) 0.9492(5) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.4685(2) 0.0713(2) 0.9232(6) 0.048(3) Uani 1 1 d . . . . .
C9 C 0.4856(2) 0.0933(2) 0.9495(7) 0.060(4) Uani 1 1 d . . . . .
C10 C 0.4747(3) 0.1083(2) 0.9994(6) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.4475(3) 0.1027(2) 1.0228(6) 0.053(3) Uani 1 1 d . . . . .
C12 C 0.4303(2) 0.08110(19) 1.0007(5) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.30419(19) 0.0401(2) 0.9108(5) 0.035(2) Uani 1 1 d . . . . .
C14 C 0.3174(2) 0.0614(2) 0.8729(5) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.3353 0.0701 0.8866 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3046(2) 0.0696(2) 0.8173(5) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.3139 0.0836 0.7920 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2779(2) 0.0575(2) 0.7974(5) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.2690 0.0634 0.7586 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2645(2) 0.0375(2) 0.8331(5) 0.049(3) Uani 1 1 d . . . . .
H17 H 0.2461 0.0295 0.8197 0.059 Uiso 1 1 calc R U . . .
C18 C 0.2777(2) 0.0285(2) 0.8898(5) 0.041(2) Uani 1 1 d . . . . .
H18 H 0.2684 0.0142 0.9142 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3164(2) 0.0595(2) 1.0352(5) 0.039(2) Uani 1 1 d . . . . .
C20 C 0.2955(2) 0.0808(2) 1.0215(6) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.2835 0.0790 0.9845 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2919(3) 0.1036(2) 1.0592(7) 0.056(3) Uani 1 1 d . . . . .
H21 H 0.2783 0.1180 1.0475 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3081(3) 0.1060(2) 1.1144(6) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.3054 0.1218 1.1413 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3279(2) 0.0855(2) 1.1304(6) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.3387 0.0869 1.1691 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3323(2) 0.0629(2) 1.0905(6) 0.048(3) Uani 1 1 d . . . . .
H24 H 0.3468 0.0492 1.1016 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2951(2) 0.0048(2) 1.0184(5) 0.041(2) Uani 1 1 d . . . . .
H25A H 0.2762 0.0151 1.0241 0.050 Uiso 1 1 calc R U . . .
H25B H 0.2914 -0.0107 0.9878 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3042(2) -0.0077(2) 1.0810(5) 0.048(3) Uani 1 1 d . . . . .
H26A H 0.2862 -0.0154 1.1019 0.057 Uiso 1 1 calc R U . . .
H26B H 0.3118 0.0076 1.1084 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3277(2) -0.0310(2) 1.0781(6) 0.048(3) Uani 1 1 d . . . . .
H27A H 0.3215 -0.0448 1.0456 0.058 Uiso 1 1 calc R U . . .
H27B H 0.3280 -0.0408 1.1196 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3799(2) -0.0103(2) 1.1388(5) 0.043(2) Uani 1 1 d . . . . .
C29 C 0.3622(3) -0.0060(3) 1.1900(6) 0.072(4) Uani 1 1 d . . . . .
H29 H 0.3411 -0.0071 1.1856 0.087 Uiso 1 1 calc R U . . .
C30 C 0.3745(5) -0.0001(5) 1.2487(7) 0.116(7) Uani 1 1 d . . . . .
H30 H 0.3617 0.0030 1.2840 0.139 Uiso 1 1 calc R U . . .
C31 C 0.4052(4) 0.0016(4) 1.2573(7) 0.093(5) Uani 1 1 d . . . . .
H31 H 0.4133 0.0059 1.2978 0.112 Uiso 1 1 calc R U . . .
C32 C 0.4240(3) -0.0033(3) 1.2049(6) 0.065(3) Uani 1 1 d . . . . .
H32 H 0.4450 -0.0025 1.2093 0.078 Uiso 1 1 calc R U . . .
C33 C 0.4110(3) -0.0091(2) 1.1478(5) 0.047(3) Uani 1 1 d . . . . .
H33 H 0.4236 -0.0126 1.1123 0.057 Uiso 1 1 calc R U . . .
C34 C 0.3863(2) -0.05255(19) 1.0509(5) 0.038(2) Uani 1 1 d . . . . .
C35 C 0.3781(3) -0.0776(2) 1.0789(6) 0.055(3) Uani 1 1 d . . . . .
H35 H 0.3605 -0.0784 1.1041 0.066 Uiso 1 1 calc R U . . .
C36 C 0.3949(4) -0.1014(2) 1.0708(6) 0.074(4) Uani 1 1 d . . . . .
H36 H 0.3893 -0.1183 1.0918 0.089 Uiso 1 1 calc R U . . .
C37 C 0.4193(3) -0.1012(3) 1.0332(6) 0.076(4) Uani 1 1 d . . . . .
H37 H 0.4299 -0.1181 1.0257 0.091 Uiso 1 1 calc R U . . .
C38 C 0.4288(3) -0.0764(2) 1.0056(5) 0.059(3) Uani 1 1 d . . . . .
H38 H 0.4466 -0.0759 0.9812 0.071 Uiso 1 1 calc R U . . .
C39 C 0.4118(2) -0.05249(19) 1.0142(5) 0.036(2) Uani 1 1 d . . . . .
H39 H 0.4178 -0.0355 0.9942 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3384(2) -0.04637(19) 0.9033(5) 0.037(2) Uani 1 1 d . . . . .
C41 C 0.3090(2) -0.0421(2) 0.8885(5) 0.048(3) Uani 1 1 d . . . . .
H41 H 0.3030 -0.0245 0.8714 0.057 Uiso 1 1 calc R U . . .
C42 C 0.2881(2) -0.0625(3) 0.8977(6) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.2681 -0.0589 0.8860 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2951(3) -0.0879(3) 0.9232(6) 0.060(3) Uani 1 1 d . . . . .
H43 H 0.2803 -0.1017 0.9306 0.072 Uiso 1 1 calc R U . . .
C44 C 0.3241(3) -0.0930(2) 0.9377(6) 0.061(4) Uani 1 1 d . . . . .
H44 H 0.3295 -0.1109 0.9539 0.074 Uiso 1 1 calc R U . . .
C45 C 0.3461(3) -0.0726(2) 0.9297(5) 0.048(3) Uani 1 1 d . . . . .
H45 H 0.3661 -0.0764 0.9419 0.058 Uiso 1 1 calc R U . . .
C46 C 0.3988(2) -0.03775(19) 0.8634(5) 0.036(2) Uani 1 1 d . . . . .
C47 C 0.3955(3) -0.0625(2) 0.8267(5) 0.048(3) Uani 1 1 d . . . . .
H47 H 0.3762 -0.0700 0.8192 0.058 Uiso 1 1 calc R U . . .
C48 C 0.4202(3) -0.0757(2) 0.8017(6) 0.057(3) Uani 1 1 d . . . . .
H48 H 0.4177 -0.0921 0.7766 0.068 Uiso 1 1 calc R U . . .
C49 C 0.4480(3) -0.0656(2) 0.8124(6) 0.061(3) Uani 1 1 d . . . . .
H49 H 0.4647 -0.0752 0.7956 0.073 Uiso 1 1 calc R U . . .
C50 C 0.4521(3) -0.0413(3) 0.8476(6) 0.057(3) Uani 1 1 d . . . . .
H50 H 0.4715 -0.0338 0.8541 0.069 Uiso 1 1 calc R U . . .
C51 C 0.4273(2) -0.0281(2) 0.8730(5) 0.042(2) Uani 1 1 d . . . . .
H51 H 0.4302 -0.0117 0.8981 0.050 Uiso 1 1 calc R U . . .
C52 C 0.3551(2) -0.00020(18) 0.8218(4) 0.034(2) Uani 1 1 d . . . . .
H52A H 0.3374 0.0113 0.8321 0.041 Uiso 1 1 calc R U . . .
H52B H 0.3712 0.0131 0.8106 0.041 Uiso 1 1 calc R U . . .
C53 C 0.3478(2) -0.0170(2) 0.7620(5) 0.036(2) Uani 1 1 d . . . . .
H53A H 0.3304 -0.0294 0.7697 0.043 Uiso 1 1 calc R U . . .
H53B H 0.3650 -0.0289 0.7498 0.043 Uiso 1 1 calc R U . . .
C54 C 0.3408(2) 0.00417(19) 0.7088(4) 0.034(2) Uani 1 1 d . . . . .
H54A H 0.3571 0.0181 0.7082 0.040 Uiso 1 1 calc R U . . .
H54B H 0.3225 0.0144 0.7215 0.040 Uiso 1 1 calc R U . . .
C59 C 0.30897(18) 0.05630(17) 0.6303(5) 0.0301(19) Uani 1 1 d . . . . .
H59 H 0.3175 0.0531 0.6736 0.036 Uiso 1 1 calc R U . . .
C58 C 0.3117(2) 0.0863(2) 0.6059(5) 0.036(2) Uani 1 1 d . . . . .
H58 H 0.3324 0.0888 0.5897 0.043 Uiso 1 1 calc R U . . .
C57 C 0.2905(2) 0.08674(17) 0.5481(5) 0.037(2) Uani 1 1 d . . . . .
H57 H 0.2953 0.1024 0.5179 0.044 Uiso 1 1 calc R U . . .
C56 C 0.2937(2) 0.05742(18) 0.5169(4) 0.034(2) Uani 1 1 d . . . . .
H56 H 0.2910 0.0566 0.4698 0.041 Uiso 1 1 calc R U . . .
C55 C 0.28053(17) 0.03496(17) 0.5532(5) 0.0281(17) Uani 1 1 d . . . . .
H55 H 0.2671 0.0206 0.5334 0.034 Uiso 1 1 calc R U . . .
C60 C 0.27609(19) 0.04527(17) 0.6214(4) 0.0310(19) Uani 1 1 d . . . . .
H60 H 0.2707 0.0299 0.6517 0.037 Uiso 1 1 calc R U . . .
C61 C 0.25312(19) 0.06859(18) 0.6189(4) 0.0302(19) Uani 1 1 d . . . . .
C62 C 0.2270(2) 0.06975(18) 0.6539(5) 0.033(2) Uani 1 1 d . . . . .
C63 C 0.2065(2) 0.0914(2) 0.6420(5) 0.039(2) Uani 1 1 d . . . . .
C64 C 0.2127(2) 0.1110(2) 0.5977(5) 0.040(2) Uani 1 1 d . . . . .
C65 C 0.2392(2) 0.11039(19) 0.5647(5) 0.039(2) Uani 1 1 d . . . . .
C66 C 0.2595(2) 0.08911(19) 0.5750(4) 0.034(2) Uani 1 1 d . . . . .
C88 C 0.3197(2) -0.02664(19) 0.4430(5) 0.040(2) Uani 1 1 d . . . . .
C89 C 0.3268(3) -0.0422(3) 0.3897(6) 0.066(4) Uani 1 1 d . . . . .
H89 H 0.3414 -0.0353 0.3610 0.080 Uiso 1 1 calc R U . . .
C90 C 0.3133(3) -0.0670(3) 0.3780(8) 0.089(5) Uani 1 1 d . . . . .
H90 H 0.3188 -0.0776 0.3415 0.107 Uiso 1 1 calc R U . . .
C91 C 0.2919(3) -0.0773(2) 0.4181(7) 0.065(3) Uani 1 1 d . . . . .
H91 H 0.2826 -0.0948 0.4097 0.078 Uiso 1 1 calc R U . . .
C92 C 0.2840(2) -0.0619(2) 0.4701(6) 0.047(3) Uani 1 1 d . . . . .
H92 H 0.2693 -0.0689 0.4986 0.056 Uiso 1 1 calc R U . . .
C93 C 0.29692(19) -0.03650(18) 0.4813(5) 0.037(2) Uani 1 1 d . . . . .
H93 H 0.2902 -0.0254 0.5160 0.045 Uiso 1 1 calc R U . . .
C82 C 0.3226(2) 0.0268(2) 0.3900(5) 0.041(2) Uani 1 1 d . . . . .
C83 C 0.3390(3) 0.0464(3) 0.3574(5) 0.064(4) Uani 1 1 d . . . . .
H83 H 0.3585 0.0509 0.3719 0.077 Uiso 1 1 calc R U . . .
C84 C 0.3283(3) 0.0597(3) 0.3050(7) 0.080(4) Uani 1 1 d . . . . .
H84 H 0.3403 0.0733 0.2842 0.096 Uiso 1 1 calc R U . . .
C85 C 0.3008(3) 0.0540(3) 0.2819(7) 0.074(4) Uani 1 1 d . . . . .
H85 H 0.2937 0.0631 0.2447 0.089 Uiso 1 1 calc R U . . .
C86 C 0.2832(3) 0.0347(3) 0.3136(7) 0.065(3) Uani 1 1 d . . . . .
H86 H 0.2638 0.0307 0.2986 0.078 Uiso 1 1 calc R U . . .
C87 C 0.2939(2) 0.0214(2) 0.3663(5) 0.049(3) Uani 1 1 d . . . . .
H87 H 0.2816 0.0081 0.3875 0.059 Uiso 1 1 calc R U . . .
C81 C 0.3748(2) 0.0004(3) 0.4380(6) 0.059(3) Uani 1 1 d . . . . .
H81A H 0.3809 -0.0170 0.4601 0.070 Uiso 1 1 calc R U . . .
H81B H 0.3753 -0.0035 0.3918 0.070 Uiso 1 1 calc R U . . .
C80 C 0.3991(2) 0.0238(3) 0.4524(6) 0.057(3) Uani 1 1 d . . . . .
H80A H 0.4180 0.0183 0.4319 0.069 Uiso 1 1 calc R U . . .
H80B H 0.3926 0.0417 0.4327 0.069 Uiso 1 1 calc R U . . .
C79 C 0.4049(2) 0.0290(3) 0.5213(6) 0.053(3) Uani 1 1 d . . . . .
H79A H 0.4236 0.0399 0.5255 0.063 Uiso 1 1 calc R U . . .
H79B H 0.4079 0.0107 0.5427 0.063 Uiso 1 1 calc R U . . .
C73 C 0.3799(3) 0.0831(2) 0.5248(6) 0.051(3) Uani 1 1 d . . . . .
C74 C 0.3608(3) 0.0911(2) 0.4763(6) 0.057(3) Uani 1 1 d . . . . .
H74 H 0.3454 0.0785 0.4637 0.068 Uiso 1 1 calc R U . . .
C75 C 0.3633(3) 0.1169(3) 0.4453(7) 0.072(4) Uani 1 1 d . . . . .
H75 H 0.3505 0.1215 0.4109 0.086 Uiso 1 1 calc R U . . .
C76 C 0.3844(4) 0.1356(3) 0.4654(7) 0.089(5) Uani 1 1 d . . . . .
H76 H 0.3861 0.1534 0.4453 0.107 Uiso 1 1 calc R U . . .
C77 C 0.4034(4) 0.1288(4) 0.5143(8) 0.094(6) Uani 1 1 d . . . . .
H77 H 0.4178 0.1421 0.5280 0.113 Uiso 1 1 calc R U . . .
C78 C 0.4016(3) 0.1023(3) 0.5448(6) 0.067(4) Uani 1 1 d . . . . .
H78 H 0.4150 0.0976 0.5781 0.080 Uiso 1 1 calc R U . . .
C67 C 0.3914(2) 0.0545(2) 0.6404(6) 0.047(3) Uani 1 1 d . . . . .
C68 C 0.3780(2) 0.0736(2) 0.6836(5) 0.045(3) Uani 1 1 d . . . . .
H68 H 0.3605 0.0834 0.6715 0.054 Uiso 1 1 calc R U . . .
C69 C 0.3901(2) 0.0781(2) 0.7432(5) 0.047(3) Uani 1 1 d . . . . .
H69 H 0.3808 0.0910 0.7713 0.056 Uiso 1 1 calc R U . . .
C70 C 0.4157(2) 0.0642(2) 0.7623(5) 0.048(3) Uani 1 1 d . . . . .
H70 H 0.4239 0.0673 0.8033 0.058 Uiso 1 1 calc R U . . .
C71 C 0.4291(2) 0.0458(2) 0.7214(6) 0.052(3) Uani 1 1 d . . . . .
H71 H 0.4466 0.0362 0.7345 0.062 Uiso 1 1 calc R U . . .
C72 C 0.4178(2) 0.0410(3) 0.6621(6) 0.054(3) Uani 1 1 d . . . . .
H72 H 0.4278 0.0283 0.6347 0.064 Uiso 1 1 calc R U . . .
C94 C 0.3677(2) -0.0305(2) 0.6120(6) 0.053(3) Uani 1 1 d . . . . .
C95 C 0.3657(4) -0.0516(3) 0.5675(7) 0.096(6) Uani 1 1 d . . . . .
H95 H 0.3475 -0.0549 0.5461 0.116 Uiso 1 1 calc R U . . .
C96 C 0.3909(4) -0.0684(4) 0.5536(8) 0.120(8) Uani 1 1 d . . . . .
H96 H 0.3893 -0.0830 0.5231 0.144 Uiso 1 1 calc R U . . .
C97 C 0.4166(4) -0.0641(5) 0.5823(9) 0.128(9) Uani 1 1 d . . . . .
H97 H 0.4334 -0.0753 0.5715 0.154 Uiso 1 1 calc R U . . .
C98 C 0.4193(3) -0.0432(4) 0.6285(9) 0.096(6) Uani 1 1 d . . . . .
H98 H 0.4378 -0.0402 0.6493 0.115 Uiso 1 1 calc R U . . .
C99 C 0.3941(3) -0.0265(3) 0.6442(7) 0.062(3) Uani 1 1 d . . . . .
H99 H 0.3954 -0.0126 0.6766 0.074 Uiso 1 1 calc R U . . .
C100 C 0.3060(2) -0.03445(19) 0.6413(5) 0.041(2) Uani 1 1 d . . . . .
C101 C 0.2765(2) -0.0284(2) 0.6330(4) 0.038(2) Uani 1 1 d . . . . .
H101 H 0.2710 -0.0102 0.6181 0.046 Uiso 1 1 calc R U . . .
C102 C 0.2547(2) -0.0480(2) 0.6457(5) 0.049(3) Uani 1 1 d . . . . .
H102 H 0.2344 -0.0432 0.6390 0.059 Uiso 1 1 calc R U . . .
C103 C 0.2616(3) -0.0741(2) 0.6676(7) 0.076(5) Uani 1 1 d . . . . .
H103 H 0.2465 -0.0878 0.6747 0.092 Uiso 1 1 calc R U . . .
C104 C 0.2905(3) -0.0802(3) 0.6790(8) 0.092(6) Uani 1 1 d . . . . .
H104 H 0.2957 -0.0979 0.6967 0.110 Uiso 1 1 calc R U . . .
C105 C 0.3125(3) -0.0609(2) 0.6651(8) 0.085(5) Uani 1 1 d . . . . .
H105 H 0.3327 -0.0659 0.6721 0.102 Uiso 1 1 calc R U . . .
F1 F 0.47907(12) 0.05711(14) 0.8730(3) 0.0583(17) Uani 1 1 d . . . . .
F2 F 0.51207(14) 0.09870(15) 0.9226(4) 0.077(2) Uani 1 1 d . . . . .
F3 F 0.49129(18) 0.12983(15) 1.0217(4) 0.088(3) Uani 1 1 d . . . . .
F4 F 0.43738(17) 0.11863(13) 1.0722(3) 0.070(2) Uani 1 1 d . . . . .
F5 F 0.21996(11) 0.05040(11) 0.6983(3) 0.0403(13) Uani 1 1 d . . . . .
F6 F 0.18112(12) 0.09263(13) 0.6763(3) 0.0533(17) Uani 1 1 d . . . . .
F7 F 0.19242(13) 0.13186(13) 0.5857(3) 0.0570(17) Uani 1 1 d . . . . .
F8 F 0.24493(14) 0.13168(11) 0.5228(3) 0.0506(15) 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
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 C307 1.43(2) . ?
C302 C303 1.3900 . ?
C302 H302 0.9500 . ?
C303 C304 1.3900 . ?
C303 H303 0.9500 . ?
C304 C305 1.3900 . ?
C304 H304 0.9500 . ?
C305 C306 1.3900 . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C307 H30A 0.9800 . ?
C307 H30B 0.9800 . ?
C307 H30C 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C401 C407 1.41(2) . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
C407 H40A 0.9800 . ?
C407 H40B 0.9800 . ?
C407 H40C 0.9800 . ?
C501 C502 1.3900 . ?
C501 C506 1.3900 . ?
C501 C507 1.43(4) . ?
C502 C503 1.3900 . ?
C502 H502 0.9500 . ?
C503 C504 1.3900 . ?
C503 H503 0.9500 . ?
C504 C505 1.3900 . ?
C504 H504 0.9500 . ?
C505 C506 1.3900 . ?
C505 H505 0.9500 . ?
C506 H506 0.9500 . ?
C507 H50A 0.9800 . ?
C507 H50B 0.9800 . ?
C507 H50C 0.9800 . ?
Ir1 C1 2.087(8) . ?
Ir1 C2 2.153(9) . ?
Ir1 C5 2.163(9) . ?
Ir1 P1 2.314(2) . ?
Ir1 P2 2.318(3) . ?
Ir1 P3 2.350(3) . ?
Ir2 C55 2.104(8) . ?
Ir2 C59 2.155(9) . ?
Ir2 C56 2.168(9) . ?
Ir2 P4 2.322(2) . ?
Ir2 P5 2.331(2) . ?
Ir2 P6 2.331(3) . ?
P1 C19 1.836(10) . ?
P1 C25 1.839(9) . ?
P1 C13 1.842(10) . ?
P2 C34 1.833(9) . ?
P2 C27 1.836(10) . ?
P2 C28 1.839(11) . ?
P3 C52 1.831(9) . ?
P3 C46 1.851(10) . ?
P3 C40 1.851(9) . ?
P5 C81 1.823(10) . ?
P5 C82 1.834(11) . ?
P5 C88 1.840(10) . ?
P4 C67 1.828(12) . ?
P4 C73 1.851(12) . ?
P4 C79 1.856(11) . ?
P6 C54 1.836(9) . ?
P6 C94 1.844(10) . ?
P6 C100 1.856(10) . ?
N1 C4 1.489(12) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C58 1.451(12) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
C5 C4 1.499(13) . ?
C5 C6 1.557(12) . ?
C5 H5 1.0000 . ?
C4 C3 1.544(14) . ?
C4 H4 1.0000 . ?
C3 C12 1.497(13) . ?
C3 C2 1.514(13) . ?
C3 H3 1.0000 . ?
C2 C1 1.458(12) . ?
C2 H2 1.0000 . ?
C1 C6 1.542(13) . ?
C1 H1 1.0000 . ?
C6 C7 1.515(13) . ?
C6 H6 1.0000 . ?
C7 C8 1.372(14) . ?
C7 C12 1.420(14) . ?
C8 F1 1.343(13) . ?
C8 C9 1.408(16) . ?
C9 F2 1.342(13) . ?
C9 C10 1.363(18) . ?
C10 C11 1.345(17) . ?
C10 F3 1.351(11) . ?
C11 F4 1.365(14) . ?
C11 C12 1.365(13) . ?
C13 C18 1.385(13) . ?
C13 C14 1.418(13) . ?
C14 C15 1.360(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.356(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.376(15) . ?
C19 C20 1.409(14) . ?
C20 C21 1.356(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.362(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.503(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.532(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.356(15) . ?
C28 C33 1.413(15) . ?
C29 C30 1.38(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.39(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.407(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(16) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.381(13) . ?
C34 C35 1.382(14) . ?
C35 C36 1.372(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.352(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(13) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.375(14) . ?
C40 C45 1.409(14) . ?
C41 C42 1.364(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.358(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.359(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(15) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.378(14) . ?
C46 C47 1.415(14) . ?
C47 C48 1.381(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.356(16) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(16) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(14) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.528(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.540(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C59 C58 1.522(13) . ?
C59 C60 1.579(12) . ?
C59 H59 1.0000 . ?
C58 C57 1.545(13) . ?
C58 H58 1.0000 . ?
C57 C66 1.508(12) . ?
C57 C56 1.549(12) . ?
C57 H57 1.0000 . ?
C56 C55 1.442(12) . ?
C56 H56 1.0000 . ?
C55 C60 1.530(13) . ?
C55 H55 1.0000 . ?
C60 C61 1.517(12) . ?
C60 H60 1.0000 . ?
C61 C66 1.375(13) . ?
C61 C62 1.388(12) . ?
C62 F5 1.349(11) . ?
C62 C63 1.403(13) . ?
C63 C64 1.348(15) . ?
C63 F6 1.351(11) . ?
C64 F7 1.370(11) . ?
C64 C65 1.379(14) . ?
C65 F8 1.367(12) . ?
C65 C66 1.382(12) . ?
C88 C89 1.381(15) . ?
C88 C93 1.384(14) . ?
C89 C90 1.351(17) . ?
C89 H89 0.9500 . ?
C90 C91 1.371(18) . ?
C90 H90 0.9500 . ?
C91 C92 1.363(16) . ?
C91 H91 0.9500 . ?
C92 C93 1.362(12) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C82 C83 1.372(15) . ?
C82 C87 1.407(15) . ?
C83 C84 1.358(19) . ?
C83 H83 0.9500 . ?
C84 C85 1.356(19) . ?
C84 H84 0.9500 . ?
C85 C86 1.380(17) . ?
C85 H85 0.9500 . ?
C86 C87 1.364(17) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C81 C80 1.588(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C80 C79 1.494(16) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C73 C74 1.388(18) . ?
C73 C78 1.399(15) . ?
C74 C75 1.396(17) . ?
C74 H74 0.9500 . ?
C75 C76 1.37(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.37(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.42(2) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C67 C68 1.421(15) . ?
C67 C72 1.423(16) . ?
C68 C69 1.383(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.389(15) . ?
C69 H69 0.9500 . ?
C70 C71 1.365(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.368(16) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C94 C95 1.375(18) . ?
C94 C99 1.379(16) . ?
C95 C96 1.415(18) . ?
C95 H95 0.9500 . ?
C96 C97 1.32(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.39(2) . ?
C97 H97 0.9500 . ?
C98 C99 1.426(17) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C101 1.367(14) . ?
C100 C105 1.386(14) . ?
C101 C102 1.383(13) . ?
C101 H101 0.9500 . ?
C102 C103 1.361(15) . ?
C102 H102 0.9500 . ?
C103 C104 1.351(18) . ?
C103 H103 0.9500 . ?
C104 C105 1.382(19) . ?
C104 H104 0.9500 . ?
C105 H105 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
C302 C301 C306 120.0 . . ?
C302 C301 C307 135(4) . . ?
C306 C301 C307 103(4) . . ?
C301 C302 C303 120.0 . . ?
C301 C302 H302 120.0 . . ?
C303 C302 H302 120.0 . . ?
C304 C303 C302 120.0 . . ?
C304 C303 H303 120.0 . . ?
C302 C303 H303 120.0 . . ?
C303 C304 C305 120.0 . . ?
C303 C304 H304 120.0 . . ?
C305 C304 H304 120.0 . . ?
C306 C305 C304 120.0 . . ?
C306 C305 H305 120.0 . . ?
C304 C305 H305 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 H306 120.0 . . ?
C301 C306 H306 120.0 . . ?
C301 C307 H30A 109.5 . . ?
C301 C307 H30B 109.5 . . ?
H30A C307 H30B 109.5 . . ?
C301 C307 H30C 109.5 . . ?
H30A C307 H30C 109.5 . . ?
H30B C307 H30C 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C407 134(4) . . ?
C406 C401 C407 106(4) . . ?
C401 C402 C403 120.0 . . ?
C401 C402 H402 120.0 . . ?
C403 C402 H402 120.0 . . ?
C404 C403 C402 120.0 . . ?
C404 C403 H403 120.0 . . ?
C402 C403 H403 120.0 . . ?
C405 C404 C403 120.0 . . ?
C405 C404 H404 120.0 . . ?
C403 C404 H404 120.0 . . ?
C404 C405 C406 120.0 . . ?
C404 C405 H405 120.0 . . ?
C406 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C401 C407 H40A 109.5 . . ?
C401 C407 H40B 109.5 . . ?
H40A C407 H40B 109.5 . . ?
C401 C407 H40C 109.5 . . ?
H40A C407 H40C 109.5 . . ?
H40B C407 H40C 109.5 . . ?
C502 C501 C506 120.0 . . ?
C502 C501 C507 119(4) . . ?
C506 C501 C507 120(4) . . ?
C501 C502 C503 120.0 . . ?
C501 C502 H502 120.0 . . ?
C503 C502 H502 120.0 . . ?
C502 C503 C504 120.0 . . ?
C502 C503 H503 120.0 . . ?
C504 C503 H503 120.0 . . ?
C505 C504 C503 120.0 . . ?
C505 C504 H504 120.0 . . ?
C503 C504 H504 120.0 . . ?
C504 C505 C506 120.0 . . ?
C504 C505 H505 120.0 . . ?
C506 C505 H505 120.0 . . ?
C505 C506 C501 120.0 . . ?
C505 C506 H506 120.0 . . ?
C501 C506 H506 120.0 . . ?
C501 C507 H50A 109.5 . . ?
C501 C507 H50B 109.5 . . ?
H50A C507 H50B 109.5 . . ?
C501 C507 H50C 109.5 . . ?
H50A C507 H50C 109.5 . . ?
H50B C507 H50C 109.5 . . ?
C1 Ir1 C2 40.2(3) . . ?
C1 Ir1 C5 65.0(3) . . ?
C2 Ir1 C5 69.7(3) . . ?
C1 Ir1 P1 147.3(2) . . ?
C2 Ir1 P1 109.8(2) . . ?
C5 Ir1 P1 95.7(2) . . ?
C1 Ir1 P2 100.1(3) . . ?
C2 Ir1 P2 94.6(3) . . ?
C5 Ir1 P2 163.6(3) . . ?
P1 Ir1 P2 94.10(9) . . ?
C1 Ir1 P3 109.8(2) . . ?
C2 Ir1 P3 149.7(2) . . ?
C5 Ir1 P3 95.9(3) . . ?
P1 Ir1 P3 97.67(9) . . ?
P2 Ir1 P3 95.85(8) . . ?
C55 Ir2 C59 65.4(3) . . ?
C55 Ir2 C56 39.4(3) . . ?
C59 Ir2 C56 70.2(3) . . ?
C55 Ir2 P4 150.6(2) . . ?
C59 Ir2 P4 95.0(2) . . ?
C56 Ir2 P4 115.0(3) . . ?
C55 Ir2 P5 101.5(3) . . ?
C59 Ir2 P5 163.2(3) . . ?
C56 Ir2 P5 93.0(2) . . ?
P4 Ir2 P5 92.66(9) . . ?
C55 Ir2 P6 105.9(2) . . ?
C59 Ir2 P6 93.4(3) . . ?
C56 Ir2 P6 145.0(3) . . ?
P4 Ir2 P6 96.55(10) . . ?
P5 Ir2 P6 100.58(9) . . ?
C19 P1 C25 99.2(4) . . ?
C19 P1 C13 100.6(5) . . ?
C25 P1 C13 101.6(5) . . ?
C19 P1 Ir1 115.0(3) . . ?
C25 P1 Ir1 117.8(3) . . ?
C13 P1 Ir1 119.4(3) . . ?
C34 P2 C27 103.7(4) . . ?
C34 P2 C28 96.9(5) . . ?
C27 P2 C28 101.5(5) . . ?
C34 P2 Ir1 116.9(3) . . ?
C27 P2 Ir1 117.7(4) . . ?
C28 P2 Ir1 117.0(3) . . ?
C52 P3 C46 98.7(4) . . ?
C52 P3 C40 103.2(4) . . ?
C46 P3 C40 101.5(4) . . ?
C52 P3 Ir1 111.7(3) . . ?
C46 P3 Ir1 121.1(3) . . ?
C40 P3 Ir1 117.7(3) . . ?
C81 P5 C82 102.2(6) . . ?
C81 P5 C88 99.5(5) . . ?
C82 P5 C88 98.4(5) . . ?
C81 P5 Ir2 118.6(4) . . ?
C82 P5 Ir2 115.1(3) . . ?
C88 P5 Ir2 119.5(3) . . ?
C67 P4 C73 100.9(5) . . ?
C67 P4 C79 101.4(5) . . ?
C73 P4 C79 98.6(5) . . ?
C67 P4 Ir2 119.0(3) . . ?
C73 P4 Ir2 116.0(4) . . ?
C79 P4 Ir2 117.6(3) . . ?
C54 P6 C94 103.4(5) . . ?
C54 P6 C100 98.6(4) . . ?
C94 P6 C100 100.5(5) . . ?
C54 P6 Ir2 112.3(3) . . ?
C94 P6 Ir2 118.0(4) . . ?
C100 P6 Ir2 121.0(3) . . ?
C4 N1 H1A 120.0 . . ?
C4 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C58 N2 H2A 120.0 . . ?
C58 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C4 C5 C6 110.1(8) . . ?
C4 C5 Ir1 105.9(6) . . ?
C6 C5 Ir1 94.7(6) . . ?
C4 C5 H5 114.7 . . ?
C6 C5 H5 114.7 . . ?
Ir1 C5 H5 114.7 . . ?
N1 C4 C5 112.3(8) . . ?
N1 C4 C3 116.6(8) . . ?
C5 C4 C3 104.3(8) . . ?
N1 C4 H4 107.8 . . ?
C5 C4 H4 107.8 . . ?
C3 C4 H4 107.8 . . ?
C12 C3 C2 110.5(8) . . ?
C12 C3 C4 105.1(8) . . ?
C2 C3 C4 104.4(8) . . ?
C12 C3 H3 112.1 . . ?
C2 C3 H3 112.1 . . ?
C4 C3 H3 112.1 . . ?
C1 C2 C3 114.4(8) . . ?
C1 C2 Ir1 67.5(5) . . ?
C3 C2 Ir1 118.2(7) . . ?
C1 C2 H2 116.0 . . ?
C3 C2 H2 116.0 . . ?
Ir1 C2 H2 116.0 . . ?
C2 C1 C6 107.4(7) . . ?
C2 C1 Ir1 72.4(5) . . ?
C6 C1 Ir1 98.2(5) . . ?
C2 C1 H1 122.3 . . ?
C6 C1 H1 122.3 . . ?
Ir1 C1 H1 122.3 . . ?
C7 C6 C1 105.7(8) . . ?
C7 C6 C5 115.1(8) . . ?
C1 C6 C5 95.0(7) . . ?
C7 C6 H6 113.2 . . ?
C1 C6 H6 113.2 . . ?
C5 C6 H6 113.2 . . ?
C8 C7 C12 119.6(10) . . ?
C8 C7 C6 126.8(10) . . ?
C12 C7 C6 113.6(8) . . ?
F1 C8 C7 121.0(10) . . ?
F1 C8 C9 119.3(10) . . ?
C7 C8 C9 119.6(12) . . ?
F2 C9 C10 122.9(11) . . ?
F2 C9 C8 117.4(13) . . ?
C10 C9 C8 119.7(11) . . ?
C11 C10 F3 121.7(12) . . ?
C11 C10 C9 120.3(10) . . ?
F3 C10 C9 117.9(11) . . ?
C10 C11 F4 118.0(10) . . ?
C10 C11 C12 122.6(12) . . ?
F4 C11 C12 119.3(11) . . ?
C11 C12 C7 118.1(10) . . ?
C11 C12 C3 129.9(11) . . ?
C7 C12 C3 111.9(8) . . ?
C18 C13 C14 117.7(9) . . ?
C18 C13 P1 122.9(7) . . ?
C14 C13 P1 119.4(7) . . ?
C15 C14 C13 120.8(9) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.2(10) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.3(10) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.0(10) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 121.0(9) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C24 C19 C20 115.8(10) . . ?
C24 C19 P1 120.3(8) . . ?
C20 C19 P1 123.9(9) . . ?
C21 C20 C19 122.2(11) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 120.0(11) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.7(11) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.0(12) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 122.1(11) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 P1 113.8(7) . . ?
C26 C25 H25A 108.8 . . ?
P1 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
P1 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 115.9(9) . . ?
C25 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 P2 115.9(7) . . ?
C26 C27 H27A 108.3 . . ?
P2 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
P2 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C29 C28 C33 118.0(11) . . ?
C29 C28 P2 123.7(10) . . ?
C33 C28 P2 118.2(8) . . ?
C28 C29 C30 120.4(14) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 121.6(14) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 118.8(13) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C33 C32 C31 118.0(13) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
C32 C33 C28 123.1(11) . . ?
C32 C33 H33 118.4 . . ?
C28 C33 H33 118.4 . . ?
C39 C34 C35 117.6(9) . . ?
C39 C34 P2 118.1(7) . . ?
C35 C34 P2 124.3(8) . . ?
C36 C35 C34 120.8(11) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 120.8(12) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 120.3(11) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 118.5(11) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C34 C39 C38 121.9(10) . . ?
C34 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C41 C40 C45 117.2(9) . . ?
C41 C40 P3 121.7(7) . . ?
C45 C40 P3 120.9(8) . . ?
C42 C41 C40 121.5(11) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C43 C42 C41 122.0(11) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 118.0(10) . . ?
C42 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
C43 C44 C45 121.9(11) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C40 119.3(11) . . ?
C44 C45 H45 120.4 . . ?
C40 C45 H45 120.4 . . ?
C51 C46 C47 117.0(9) . . ?
C51 C46 P3 120.7(7) . . ?
C47 C46 P3 122.3(8) . . ?
C48 C47 C46 120.3(10) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 120.9(10) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 120.6(10) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 118.4(11) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C46 C51 C50 122.8(10) . . ?
C46 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
C53 C52 P3 120.6(6) . . ?
C53 C52 H52A 107.2 . . ?
P3 C52 H52A 107.2 . . ?
C53 C52 H52B 107.2 . . ?
P3 C52 H52B 107.2 . . ?
H52A C52 H52B 106.8 . . ?
C52 C53 C54 107.5(7) . . ?
C52 C53 H53A 110.2 . . ?
C54 C53 H53A 110.2 . . ?
C52 C53 H53B 110.2 . . ?
C54 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
C53 C54 P6 120.8(6) . . ?
C53 C54 H54A 107.1 . . ?
P6 C54 H54A 107.1 . . ?
C53 C54 H54B 107.1 . . ?
P6 C54 H54B 107.1 . . ?
H54A C54 H54B 106.8 . . ?
C58 C59 C60 110.3(7) . . ?
C58 C59 Ir2 106.3(6) . . ?
C60 C59 Ir2 94.1(5) . . ?
C58 C59 H59 114.7 . . ?
C60 C59 H59 114.7 . . ?
Ir2 C59 H59 114.7 . . ?
N2 C58 C59 111.9(8) . . ?
N2 C58 C57 118.2(8) . . ?
C59 C58 C57 103.3(7) . . ?
N2 C58 H58 107.7 . . ?
C59 C58 H58 107.7 . . ?
C57 C58 H58 107.7 . . ?
C66 C57 C58 105.9(8) . . ?
C66 C57 C56 108.2(7) . . ?
C58 C57 C56 105.4(7) . . ?
C66 C57 H57 112.3 . . ?
C58 C57 H57 112.3 . . ?
C56 C57 H57 112.3 . . ?
C55 C56 C57 113.9(8) . . ?
C55 C56 Ir2 67.9(5) . . ?
C57 C56 Ir2 116.6(6) . . ?
C55 C56 H56 116.5 . . ?
C57 C56 H56 116.5 . . ?
Ir2 C56 H56 116.5 . . ?
C56 C55 C60 108.3(7) . . ?
C56 C55 Ir2 72.7(5) . . ?
C60 C55 Ir2 97.6(5) . . ?
C56 C55 H55 122.1 . . ?
C60 C55 H55 122.1 . . ?
Ir2 C55 H55 122.1 . . ?
C61 C60 C55 106.9(7) . . ?
C61 C60 C59 113.4(7) . . ?
C55 C60 C59 95.5(7) . . ?
C61 C60 H60 113.2 . . ?
C55 C60 H60 113.2 . . ?
C59 C60 H60 113.2 . . ?
C66 C61 C62 120.4(8) . . ?
C66 C61 C60 113.6(8) . . ?
C62 C61 C60 125.9(8) . . ?
F5 C62 C61 122.6(8) . . ?
F5 C62 C63 118.1(8) . . ?
C61 C62 C63 119.2(9) . . ?
C64 C63 F6 120.9(8) . . ?
C64 C63 C62 119.8(9) . . ?
F6 C63 C62 119.3(10) . . ?
C63 C64 F7 119.5(9) . . ?
C63 C64 C65 120.8(9) . . ?
F7 C64 C65 119.7(10) . . ?
F8 C65 C64 118.2(8) . . ?
F8 C65 C66 121.3(9) . . ?
C64 C65 C66 120.5(10) . . ?
C61 C66 C65 119.2(9) . . ?
C61 C66 C57 113.1(8) . . ?
C65 C66 C57 127.4(9) . . ?
C89 C88 C93 117.7(10) . . ?
C89 C88 P5 122.6(9) . . ?
C93 C88 P5 119.4(7) . . ?
C90 C89 C88 120.8(12) . . ?
C90 C89 H89 119.6 . . ?
C88 C89 H89 119.6 . . ?
C89 C90 C91 121.0(13) . . ?
C89 C90 H90 119.5 . . ?
C91 C90 H90 119.5 . . ?
C92 C91 C90 119.1(11) . . ?
C92 C91 H91 120.4 . . ?
C90 C91 H91 120.4 . . ?
C93 C92 C91 120.3(11) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C92 C93 C88 121.0(10) . . ?
C92 C93 H93 119.5 . . ?
C88 C93 H93 119.5 . . ?
C83 C82 C87 116.0(11) . . ?
C83 C82 P5 123.8(9) . . ?
C87 C82 P5 120.2(7) . . ?
C84 C83 C82 122.1(12) . . ?
C84 C83 H83 118.9 . . ?
C82 C83 H83 118.9 . . ?
C85 C84 C83 121.4(12) . . ?
C85 C84 H84 119.3 . . ?
C83 C84 H84 119.3 . . ?
C84 C85 C86 118.7(13) . . ?
C84 C85 H85 120.6 . . ?
C86 C85 H85 120.6 . . ?
C87 C86 C85 120.0(13) . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C87 C82 121.7(11) . . ?
C86 C87 H87 119.1 . . ?
C82 C87 H87 119.1 . . ?
C80 C81 P5 117.8(7) . . ?
C80 C81 H81A 107.8 . . ?
P5 C81 H81A 107.8 . . ?
C80 C81 H81B 107.9 . . ?
P5 C81 H81B 107.8 . . ?
H81A C81 H81B 107.2 . . ?
C79 C80 C81 114.9(10) . . ?
C79 C80 H80A 108.5 . . ?
C81 C80 H80A 108.5 . . ?
C79 C80 H80B 108.5 . . ?
C81 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
C80 C79 P4 114.0(9) . . ?
C80 C79 H79A 108.8 . . ?
P4 C79 H79A 108.8 . . ?
C80 C79 H79B 108.8 . . ?
P4 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C74 C73 C78 118.4(12) . . ?
C74 C73 P4 118.7(8) . . ?
C78 C73 P4 122.8(11) . . ?
C73 C74 C75 122.3(11) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 H74 118.9 . . ?
C76 C75 C74 119.0(15) . . ?
C76 C75 H75 120.5 . . ?
C74 C75 H75 120.5 . . ?
C75 C76 C77 120.6(14) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
C76 C77 C78 120.9(13) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C73 C78 C77 118.9(14) . . ?
C73 C78 H78 120.6 . . ?
C77 C78 H78 120.6 . . ?
C68 C67 C72 115.8(10) . . ?
C68 C67 P4 120.3(8) . . ?
C72 C67 P4 123.9(8) . . ?
C69 C68 C67 120.9(10) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C68 C69 C70 121.0(10) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C71 C70 C69 119.2(10) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C70 C71 C72 121.3(11) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 H71 119.3 . . ?
C71 C72 C67 121.8(11) . . ?
C71 C72 H72 119.1 . . ?
C67 C72 H72 119.1 . . ?
C95 C94 C99 119.5(11) . . ?
C95 C94 P6 119.5(9) . . ?
C99 C94 P6 120.9(9) . . ?
C94 C95 C96 120.0(15) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C97 C96 C95 121.2(16) . . ?
C97 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?
C96 C97 C98 120.4(14) . . ?
C96 C97 H97 119.8 . . ?
C98 C97 H97 119.8 . . ?
C97 C98 C99 119.4(15) . . ?
C97 C98 H98 120.3 . . ?
C99 C98 H98 120.3 . . ?
C94 C99 C98 119.4(13) . . ?
C94 C99 H99 120.3 . . ?
C98 C99 H99 120.3 . . ?
C101 C100 C105 116.3(10) . . ?
C101 C100 P6 121.2(7) . . ?
C105 C100 P6 122.3(9) . . ?
C100 C101 C102 121.3(10) . . ?
C100 C101 H101 119.4 . . ?
C102 C101 H101 119.4 . . ?
C103 C102 C101 121.5(11) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C104 C103 C102 118.3(11) . . ?
C104 C103 H103 120.8 . . ?
C102 C103 H103 120.8 . . ?
C103 C104 C105 120.6(11) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C104 C105 C100 122.0(12) . . ?
C104 C105 H105 119.0 . . ?
C100 C105 H105 119.0 . . ?

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
C306 C301 C302 C303 0.0 . . . . ?
C307 C301 C302 C303 164(4) . . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C307 C301 C306 C305 -169(3) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C407 C401 C402 C403 173(4) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C407 C401 C406 C405 -175(3) . . . . ?
C506 C501 C502 C503 0.0 . . . . ?
C507 C501 C502 C503 -169(3) . . . . ?
C501 C502 C503 C504 0.0 . . . . ?
C502 C503 C504 C505 0.0 . . . . ?
C503 C504 C505 C506 0.0 . . . . ?
C504 C505 C506 C501 0.0 . . . . ?
C502 C501 C506 C505 0.0 . . . . ?
C507 C501 C506 C505 169(3) . . . . ?
C6 C5 C4 N1 90.6(9) . . . . ?
Ir1 C5 C4 N1 -168.2(6) . . . . ?
C6 C5 C4 C3 -36.5(10) . . . . ?
Ir1 C5 C4 C3 64.7(7) . . . . ?
N1 C4 C3 C12 -44.4(11) . . . . ?
C5 C4 C3 C12 80.0(9) . . . . ?
N1 C4 C3 C2 -160.8(8) . . . . ?
C5 C4 C3 C2 -36.4(9) . . . . ?
C12 C3 C2 C1 -41.6(11) . . . . ?
C4 C3 C2 C1 70.9(9) . . . . ?
C12 C3 C2 Ir1 -118.1(8) . . . . ?
C4 C3 C2 Ir1 -5.5(9) . . . . ?
C3 C2 C1 C6 -18.7(10) . . . . ?
Ir1 C2 C1 C6 93.3(6) . . . . ?
C3 C2 C1 Ir1 -112.0(8) . . . . ?
C2 C1 C6 C7 67.0(9) . . . . ?
Ir1 C1 C6 C7 141.0(6) . . . . ?
C2 C1 C6 C5 -50.9(8) . . . . ?
Ir1 C1 C6 C5 23.1(6) . . . . ?
C4 C5 C6 C7 -23.2(11) . . . . ?
Ir1 C5 C6 C7 -132.0(7) . . . . ?
C4 C5 C6 C1 86.7(8) . . . . ?
Ir1 C5 C6 C1 -22.1(6) . . . . ?
C1 C6 C7 C8 122.0(11) . . . . ?
C5 C6 C7 C8 -134.7(11) . . . . ?
C1 C6 C7 C12 -54.9(10) . . . . ?
C5 C6 C7 C12 48.5(12) . . . . ?
C12 C7 C8 F1 -177.6(9) . . . . ?
C6 C7 C8 F1 5.7(16) . . . . ?
C12 C7 C8 C9 2.3(15) . . . . ?
C6 C7 C8 C9 -174.4(10) . . . . ?
F1 C8 C9 F2 -0.4(15) . . . . ?
C7 C8 C9 F2 179.8(9) . . . . ?
F1 C8 C9 C10 178.3(9) . . . . ?
C7 C8 C9 C10 -1.5(16) . . . . ?
F2 C9 C10 C11 177.3(10) . . . . ?
C8 C9 C10 C11 -1.4(17) . . . . ?
F2 C9 C10 F3 1.1(16) . . . . ?
C8 C9 C10 F3 -177.6(9) . . . . ?
F3 C10 C11 F4 -2.8(16) . . . . ?
C9 C10 C11 F4 -178.9(10) . . . . ?
F3 C10 C11 C12 179.7(10) . . . . ?
C9 C10 C11 C12 3.6(17) . . . . ?
C10 C11 C12 C7 -2.8(16) . . . . ?
F4 C11 C12 C7 179.7(9) . . . . ?
C10 C11 C12 C3 -179.4(11) . . . . ?
F4 C11 C12 C3 3.2(17) . . . . ?
C8 C7 C12 C11 -0.2(15) . . . . ?
C6 C7 C12 C11 176.9(9) . . . . ?
C8 C7 C12 C3 177.0(9) . . . . ?
C6 C7 C12 C3 -5.9(12) . . . . ?
C2 C3 C12 C11 -127.7(12) . . . . ?
C4 C3 C12 C11 120.2(12) . . . . ?
C2 C3 C12 C7 55.6(11) . . . . ?
C4 C3 C12 C7 -56.5(10) . . . . ?
C19 P1 C13 C18 -109.0(9) . . . . ?
C25 P1 C13 C18 -7.2(10) . . . . ?
Ir1 P1 C13 C18 124.3(8) . . . . ?
C19 P1 C13 C14 71.9(8) . . . . ?
C25 P1 C13 C14 173.7(8) . . . . ?
Ir1 P1 C13 C14 -54.9(9) . . . . ?
C18 C13 C14 C15 -1.4(14) . . . . ?
P1 C13 C14 C15 177.8(8) . . . . ?
C13 C14 C15 C16 1.4(15) . . . . ?
C14 C15 C16 C17 -0.2(15) . . . . ?
C15 C16 C17 C18 -1.0(16) . . . . ?
C14 C13 C18 C17 0.1(15) . . . . ?
P1 C13 C18 C17 -179.0(8) . . . . ?
C16 C17 C18 C13 1.1(16) . . . . ?
C25 P1 C19 C24 90.9(8) . . . . ?
C13 P1 C19 C24 -165.4(8) . . . . ?
Ir1 P1 C19 C24 -35.8(9) . . . . ?
C25 P1 C19 C20 -88.8(9) . . . . ?
C13 P1 C19 C20 14.9(9) . . . . ?
Ir1 P1 C19 C20 144.5(7) . . . . ?
C24 C19 C20 C21 2.3(15) . . . . ?
P1 C19 C20 C21 -178.0(8) . . . . ?
C19 C20 C21 C22 -3.0(17) . . . . ?
C20 C21 C22 C23 1.0(17) . . . . ?
C21 C22 C23 C24 1.6(17) . . . . ?
C20 C19 C24 C23 0.4(15) . . . . ?
P1 C19 C24 C23 -179.4(8) . . . . ?
C22 C23 C24 C19 -2.3(16) . . . . ?
C19 P1 C25 C26 -76.0(8) . . . . ?
C13 P1 C25 C26 -178.9(7) . . . . ?
Ir1 P1 C25 C26 48.7(8) . . . . ?
P1 C25 C26 C27 -75.0(11) . . . . ?
C25 C26 C27 P2 72.6(12) . . . . ?
C34 P2 C27 C26 -173.6(8) . . . . ?
C28 P2 C27 C26 86.2(9) . . . . ?
Ir1 P2 C27 C26 -42.8(10) . . . . ?
C34 P2 C28 C29 -122.0(11) . . . . ?
C27 P2 C28 C29 -16.5(12) . . . . ?
Ir1 P2 C28 C29 113.0(11) . . . . ?
C34 P2 C28 C33 54.3(9) . . . . ?
C27 P2 C28 C33 159.8(8) . . . . ?
Ir1 P2 C28 C33 -70.7(8) . . . . ?
C33 C28 C29 C30 1(2) . . . . ?
P2 C28 C29 C30 177.7(14) . . . . ?
C28 C29 C30 C31 0(3) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 C28 1(2) . . . . ?
C29 C28 C33 C32 -1.6(18) . . . . ?
P2 C28 C33 C32 -178.1(9) . . . . ?
C27 P2 C34 C39 155.5(8) . . . . ?
C28 P2 C34 C39 -100.9(9) . . . . ?
Ir1 P2 C34 C39 24.2(9) . . . . ?
C27 P2 C34 C35 -24.6(11) . . . . ?
C28 P2 C34 C35 79.0(10) . . . . ?
Ir1 P2 C34 C35 -155.9(9) . . . . ?
C39 C34 C35 C36 0.7(18) . . . . ?
P2 C34 C35 C36 -179.2(10) . . . . ?
C34 C35 C36 C37 -3(2) . . . . ?
C35 C36 C37 C38 4(2) . . . . ?
C36 C37 C38 C39 -4(2) . . . . ?
C35 C34 C39 C38 -0.4(16) . . . . ?
P2 C34 C39 C38 179.5(9) . . . . ?
C37 C38 C39 C34 2.0(18) . . . . ?
C52 P3 C40 C41 -38.6(10) . . . . ?
C46 P3 C40 C41 -140.6(9) . . . . ?
Ir1 P3 C40 C41 84.8(9) . . . . ?
C52 P3 C40 C45 146.2(9) . . . . ?
C46 P3 C40 C45 44.3(9) . . . . ?
Ir1 P3 C40 C45 -90.3(9) . . . . ?
C45 C40 C41 C42 -1.3(16) . . . . ?
P3 C40 C41 C42 -176.6(9) . . . . ?
C40 C41 C42 C43 1.4(19) . . . . ?
C41 C42 C43 C44 -2.1(19) . . . . ?
C42 C43 C44 C45 2.7(19) . . . . ?
C43 C44 C45 C40 -2.7(18) . . . . ?
C41 C40 C45 C44 1.9(16) . . . . ?
P3 C40 C45 C44 177.3(9) . . . . ?
C52 P3 C46 C51 100.1(9) . . . . ?
C40 P3 C46 C51 -154.4(8) . . . . ?
Ir1 P3 C46 C51 -21.8(10) . . . . ?
C52 P3 C46 C47 -77.3(9) . . . . ?
C40 P3 C46 C47 28.2(9) . . . . ?
Ir1 P3 C46 C47 160.7(7) . . . . ?
C51 C46 C47 C48 -0.6(15) . . . . ?
P3 C46 C47 C48 176.9(9) . . . . ?
C46 C47 C48 C49 0.9(18) . . . . ?
C47 C48 C49 C50 -2(2) . . . . ?
C48 C49 C50 C51 1.9(19) . . . . ?
C47 C46 C51 C50 1.0(16) . . . . ?
P3 C46 C51 C50 -176.6(9) . . . . ?
C49 C50 C51 C46 -1.6(18) . . . . ?
C46 P3 C52 C53 56.6(8) . . . . ?
C40 P3 C52 C53 -47.5(8) . . . . ?
Ir1 P3 C52 C53 -174.9(6) . . . . ?
P3 C52 C53 C54 -177.2(6) . . . . ?
C52 C53 C54 P6 172.6(6) . . . . ?
C94 P6 C54 C53 -49.2(9) . . . . ?
C100 P6 C54 C53 53.8(8) . . . . ?
Ir2 P6 C54 C53 -177.5(6) . . . . ?
C60 C59 C58 N2 92.8(9) . . . . ?
Ir2 C59 C58 N2 -166.4(6) . . . . ?
C60 C59 C58 C57 -35.4(9) . . . . ?
Ir2 C59 C58 C57 65.4(7) . . . . ?
N2 C58 C57 C66 -46.1(10) . . . . ?
C59 C58 C57 C66 78.1(8) . . . . ?
N2 C58 C57 C56 -160.6(8) . . . . ?
C59 C58 C57 C56 -36.4(9) . . . . ?
C66 C57 C56 C55 -41.6(11) . . . . ?
C58 C57 C56 C55 71.3(9) . . . . ?
C66 C57 C56 Ir2 -117.8(7) . . . . ?
C58 C57 C56 Ir2 -5.0(9) . . . . ?
C57 C56 C55 C60 -18.0(10) . . . . ?
Ir2 C56 C55 C60 92.4(6) . . . . ?
C57 C56 C55 Ir2 -110.4(7) . . . . ?
C56 C55 C60 C61 65.8(9) . . . . ?
Ir2 C55 C60 C61 139.9(6) . . . . ?
C56 C55 C60 C59 -50.8(8) . . . . ?
Ir2 C55 C60 C59 23.4(6) . . . . ?
C58 C59 C60 C61 -24.8(10) . . . . ?
Ir2 C59 C60 C61 -133.7(7) . . . . ?
C58 C59 C60 C55 86.3(8) . . . . ?
Ir2 C59 C60 C55 -22.7(6) . . . . ?
C55 C60 C61 C66 -51.4(9) . . . . ?
C59 C60 C61 C66 52.5(10) . . . . ?
C55 C60 C61 C62 125.7(9) . . . . ?
C59 C60 C61 C62 -130.4(9) . . . . ?
C66 C61 C62 F5 -178.8(8) . . . . ?
C60 C61 C62 F5 4.3(14) . . . . ?
C66 C61 C62 C63 2.9(13) . . . . ?
C60 C61 C62 C63 -174.0(8) . . . . ?
F5 C62 C63 C64 -179.5(8) . . . . ?
C61 C62 C63 C64 -1.2(13) . . . . ?
F5 C62 C63 F6 2.0(12) . . . . ?
C61 C62 C63 F6 -179.7(7) . . . . ?
F6 C63 C64 F7 -2.3(13) . . . . ?
C62 C63 C64 F7 179.2(8) . . . . ?
F6 C63 C64 C65 177.2(8) . . . . ?
C62 C63 C64 C65 -1.3(14) . . . . ?
C63 C64 C65 F8 -176.4(8) . . . . ?
F7 C64 C65 F8 3.1(13) . . . . ?
C63 C64 C65 C66 2.1(14) . . . . ?
F7 C64 C65 C66 -178.4(8) . . . . ?
C62 C61 C66 C65 -2.1(13) . . . . ?
C60 C61 C66 C65 175.1(8) . . . . ?
C62 C61 C66 C57 172.0(8) . . . . ?
C60 C61 C66 C57 -10.8(11) . . . . ?
F8 C65 C66 C61 178.1(8) . . . . ?
C64 C65 C66 C61 -0.4(13) . . . . ?
F8 C65 C66 C57 5.0(14) . . . . ?
C64 C65 C66 C57 -173.5(9) . . . . ?
C58 C57 C66 C61 -54.1(9) . . . . ?
C56 C57 C66 C61 58.4(10) . . . . ?
C58 C57 C66 C65 119.4(10) . . . . ?
C56 C57 C66 C65 -128.1(10) . . . . ?
C81 P5 C88 C89 -41.8(12) . . . . ?
C82 P5 C88 C89 62.2(11) . . . . ?
Ir2 P5 C88 C89 -172.6(9) . . . . ?
C81 P5 C88 C93 144.6(9) . . . . ?
C82 P5 C88 C93 -111.4(9) . . . . ?
Ir2 P5 C88 C93 13.8(10) . . . . ?
C93 C88 C89 C90 -4(2) . . . . ?
P5 C88 C89 C90 -177.9(13) . . . . ?
C88 C89 C90 C91 1(3) . . . . ?
C89 C90 C91 C92 1(3) . . . . ?
C90 C91 C92 C93 1(2) . . . . ?
C91 C92 C93 C88 -4.4(16) . . . . ?
C89 C88 C93 C92 5.9(16) . . . . ?
P5 C88 C93 C92 179.8(8) . . . . ?
C81 P5 C82 C83 -40.2(11) . . . . ?
C88 P5 C82 C83 -141.9(10) . . . . ?
Ir2 P5 C82 C83 89.8(10) . . . . ?
C81 P5 C82 C87 139.0(9) . . . . ?
C88 P5 C82 C87 37.3(9) . . . . ?
Ir2 P5 C82 C87 -91.0(8) . . . . ?
C87 C82 C83 C84 -0.5(19) . . . . ?
P5 C82 C83 C84 178.7(11) . . . . ?
C82 C83 C84 C85 -1(2) . . . . ?
C83 C84 C85 C86 1(2) . . . . ?
C84 C85 C86 C87 -1(2) . . . . ?
C85 C86 C87 C82 0.1(19) . . . . ?
C83 C82 C87 C86 0.7(17) . . . . ?
P5 C82 C87 C86 -178.5(9) . . . . ?
C82 P5 C81 C80 86.1(11) . . . . ?
C88 P5 C81 C80 -173.1(10) . . . . ?
Ir2 P5 C81 C80 -41.7(12) . . . . ?
P5 C81 C80 C79 67.4(15) . . . . ?
C81 C80 C79 P4 -73.3(13) . . . . ?
C67 P4 C79 C80 -173.1(9) . . . . ?
C73 P4 C79 C80 -70.1(10) . . . . ?
Ir2 P4 C79 C80 55.3(11) . . . . ?
C67 P4 C73 C74 -155.0(9) . . . . ?
C79 P4 C73 C74 101.5(9) . . . . ?
Ir2 P4 C73 C74 -25.0(10) . . . . ?
C67 P4 C73 C78 22.4(10) . . . . ?
C79 P4 C73 C78 -81.1(10) . . . . ?
Ir2 P4 C73 C78 152.4(8) . . . . ?
C78 C73 C74 C75 2.7(17) . . . . ?
P4 C73 C74 C75 -179.8(10) . . . . ?
C73 C74 C75 C76 -3(2) . . . . ?
C74 C75 C76 C77 1(2) . . . . ?
C75 C76 C77 C78 1(2) . . . . ?
C74 C73 C78 C77 -0.6(17) . . . . ?
P4 C73 C78 C77 -178.0(9) . . . . ?
C76 C77 C78 C73 -1(2) . . . . ?
C73 P4 C67 C68 66.4(9) . . . . ?
C79 P4 C67 C68 167.7(9) . . . . ?
Ir2 P4 C67 C68 -61.6(10) . . . . ?
C73 P4 C67 C72 -114.0(10) . . . . ?
C79 P4 C67 C72 -12.8(11) . . . . ?
Ir2 P4 C67 C72 117.9(9) . . . . ?
C72 C67 C68 C69 -0.7(15) . . . . ?
P4 C67 C68 C69 179.0(8) . . . . ?
C67 C68 C69 C70 0.0(16) . . . . ?
C68 C69 C70 C71 0.3(16) . . . . ?
C69 C70 C71 C72 0.2(17) . . . . ?
C70 C71 C72 C67 -0.9(18) . . . . ?
C68 C67 C72 C71 1.1(16) . . . . ?
P4 C67 C72 C71 -178.5(9) . . . . ?
C54 P6 C94 C95 153.9(12) . . . . ?
C100 P6 C94 C95 52.4(13) . . . . ?
Ir2 P6 C94 C95 -81.4(13) . . . . ?
C54 P6 C94 C99 -27.3(12) . . . . ?
C100 P6 C94 C99 -128.8(11) . . . . ?
Ir2 P6 C94 C99 97.4(11) . . . . ?
C99 C94 C95 C96 -2(3) . . . . ?
P6 C94 C95 C96 176.9(14) . . . . ?
C94 C95 C96 C97 -1(3) . . . . ?
C95 C96 C97 C98 2(4) . . . . ?
C96 C97 C98 C99 0(3) . . . . ?
C95 C94 C99 C98 3(2) . . . . ?
P6 C94 C99 C98 -175.6(11) . . . . ?
C97 C98 C99 C94 -2(2) . . . . ?
C54 P6 C100 C101 97.4(9) . . . . ?
C94 P6 C100 C101 -157.1(9) . . . . ?
Ir2 P6 C100 C101 -25.1(10) . . . . ?
C54 P6 C100 C105 -78.3(12) . . . . ?
C94 P6 C100 C105 27.2(12) . . . . ?
Ir2 P6 C100 C105 159.2(10) . . . . ?
C105 C100 C101 C102 -2.1(17) . . . . ?
P6 C100 C101 C102 -178.1(8) . . . . ?
C100 C101 C102 C103 0.6(18) . . . . ?
C101 C102 C103 C104 2(2) . . . . ?
C102 C103 C104 C105 -4(3) . . . . ?
C103 C104 C105 C100 2(3) . . . . ?
C101 C100 C105 C104 1(2) . . . . ?
P6 C100 C105 C104 176.6(13) . . . . ?

_refine_diff_density_max         1.394
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.119

_shelxl_version_number           2014-3


