# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_bww16096
_database_code_depnum_ccdc_archive 'CCDC 2083271'
loop_
_audit_author_name
_audit_author_address
'Lei He'
;Central China Normal University
China
;
_audit_update_record             
;
2021-05-12 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2016-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C64 H51 Ir N5, F6 P, C H Cl3'
_chemical_formula_sum            'C65 H52 Cl3 F6 Ir N5 P'
_chemical_formula_weight         1346.64
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.775(3)
_cell_length_b                   15.234(3)
_cell_length_c                   16.485(3)
_cell_angle_alpha                70.82(3)
_cell_angle_beta                 79.66(3)
_cell_angle_gamma                74.70(3)
_cell_volume                     2907.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.4510
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27236
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.44
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.8689
	          2theta: -20.2028
scan:
	Number of images: 340
	           Slice: -110.0000 - 60.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.8689
	          2theta: -20.2028
scan:
	Number of images: 120
	           Slice: -110.0000 - -50.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.8689
	          2theta: -20.2028
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             13149
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0307
_diffrn_orient_matrix_UB_12      -0.0551
_diffrn_orient_matrix_UB_13      -0.0518
_diffrn_orient_matrix_UB_21      0.0681
_diffrn_orient_matrix_UB_22      0.0047
_diffrn_orient_matrix_UB_23      -0.0206
_diffrn_orient_matrix_UB_31      -0.0017
_diffrn_orient_matrix_UB_32      -0.0382
_diffrn_orient_matrix_UB_33      0.0520
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           90.0000
_diffrn_source_power             4.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12116
_reflns_number_total             13141
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         1.609
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         13141
_refine_ls_number_restraints     1002
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0781P)²+11.4496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1850
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C43(H43), C119(H119), C3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C65(H65A,H65B)
3.c Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C16(H16), C17(H17), C32(H32), C39(H39), C44(H44), C46(H46),
 C51(H51), C53(H53), C56(H56), C70(H70), C72(H72), C73(H73), C76(H76), C80(H80),
  C83(H83), C85(H85), C88(H88), C89(H89), C90(H90), C92(H92), C94(H94),
 C103(H103), C105(H105), C112(H112), C114(H114), C117(H117), C118(H118),
 C120(H120), C125(H125), C128(H128), C130(H130), C131(H131), C133(H133),
 C137(H137), C140(H140), C142(H142), C146(H146), C148(H148), C149(H149),
 C151(H151), C153(H153), C164(H164), C170(H170), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir -0.13370(2) 0.157337(19) 0.730250(16) 0.02791(10) Uani 1 d . . . U
N13 N -0.1762(5) 0.0750(4) 0.8531(4) 0.0292(12) Uani 1 d . . . U
N14 N -0.2071(5) 0.0934(5) 0.6600(4) 0.0373(13) Uani 1 d . . . U
N15 N -0.0661(5) 0.2403(5) 0.6179(4) 0.0337(13) Uani 1 d . . . U
N18 N -0.2963(5) 0.2423(4) 0.7161(4) 0.0330(13) Uani 1 d . . . U
N30 N -0.3561(5) 0.3254(4) 0.7313(4) 0.0341(13) Uani 1 d . . . U
C1AA C 0.3905(11) -0.5178(8) 0.9108(7) 0.071(3) Uani 1 d . . . U
H1AA H 0.4366 -0.5755 0.9401 0.085 Uiso 1 calc . . R .
C10 C -0.0723(5) 0.2153(5) 0.7996(4) 0.0281(13) Uani 1 d . . . U
C16 C -0.0548(12) -0.2579(10) 0.6879(9) 0.084(3) Uani 1 d . . . U
H16 H -0.0718 -0.2609 0.6352 0.101 Uiso 1 calc . . R .
C17 C 0.0489(11) -0.2551(9) 0.6952(9) 0.079(3) Uani 1 d . . . U
H17 H 0.1030 -0.2581 0.6478 0.095 Uiso 1 calc . . R .
C23 C 0.0887(6) 0.1135(6) 0.6537(5) 0.0337(14) Uani 1 d . . . U
C24 C 0.0150(6) 0.0733(6) 0.7223(5) 0.0335(14) Uani 1 d . . . U
C25 C 0.1610(7) -0.0690(6) 0.7618(5) 0.0358(15) Uani 1 d . . . U
C32 C -0.1559(6) 0.0321(5) 1.0030(5) 0.0350(15) Uani 1 d . . . U
H32 H -0.1280 0.0403 1.0491 0.042 Uiso 1 calc . . R .
C33 C 0.2507(6) 0.4355(5) 0.6635(4) 0.0309(13) Uani 1 d . . . U
C36 C 0.2806(6) 0.2737(5) 0.7716(5) 0.0331(14) Uani 1 d . . . U
C37 C -0.1364(6) 0.0898(5) 0.9181(4) 0.0301(13) Uani 1 d . . . U
C38 C -0.0749(6) 0.1644(5) 0.8900(4) 0.0275(13) Uani 1 d . . . U
C39 C -0.4542(6) 0.2870(6) 0.6550(5) 0.0402(17) Uani 1 d . . . U
H39 H -0.5109 0.2872 0.6247 0.048 Uiso 1 calc . . R .
C42 C 0.0437(6) 0.2095(6) 0.5986(5) 0.0338(14) Uani 1 d . . . U
C43 C 0.1963(6) 0.3576(5) 0.7240(5) 0.0323(14) Uani 1 d . . . U
H43 H 0.1654 0.3330 0.6863 0.039 Uiso 1 calc . . R .
C44 C 0.2965(7) 0.4286(5) 0.5822(5) 0.0347(15) Uani 1 d . . . U
H44 H 0.2891 0.3774 0.5644 0.042 Uiso 1 calc . . R .
C46 C 0.2592(7) 0.5131(5) 0.6877(5) 0.0365(15) Uani 1 d . . . U
H46 H 0.2259 0.5201 0.7423 0.044 Uiso 1 calc . . R .
C50 C 0.0779(9) -0.2482(7) 0.7693(7) 0.057(2) Uani 1 d . . . U
C51 C -0.0187(6) 0.2891(5) 0.7719(4) 0.0287(13) Uani 1 d . . . U
H51 H -0.0166 0.3250 0.7126 0.034 Uiso 1 calc . . R .
C53 C 0.3621(7) 0.5709(6) 0.5520(5) 0.0404(17) Uani 1 d . . . U
H53 H 0.4002 0.6169 0.5140 0.049 Uiso 1 calc . . R .
C55 C 0.2015(7) -0.1701(6) 0.8175(5) 0.0414(17) Uani 1 d . . . U
H55A H 0.1587 -0.1796 0.8749 0.050 Uiso 1 calc . . R .
H55B H 0.2787 -0.1785 0.8262 0.050 Uiso 1 calc . . R .
C56 C -0.0282(6) 0.1907(5) 0.9447(5) 0.0337(15) Uani 1 d . . . U
H56 H -0.0338 0.1584 1.0048 0.040 Uiso 1 calc . . R .
C61 C 0.0321(6) 0.3138(5) 0.8257(5) 0.0320(14) Uani 1 d . . . U
C65 C 0.0979(6) 0.3917(5) 0.7861(5) 0.0344(15) Uani 1 d . . . U
H65A H 0.1250 0.4050 0.8325 0.041 Uiso 1 calc . . R .
H65B H 0.0506 0.4512 0.7538 0.041 Uiso 1 calc . . R .
C70 C 0.0277(6) 0.2647(6) 0.9125(5) 0.0353(15) Uani 1 d . . . U
H70 H 0.0623 0.2811 0.9502 0.042 Uiso 1 calc . . R .
C72 C 0.1013(7) 0.2687(6) 0.5336(5) 0.0441(18) Uani 1 d . . . U
H72 H 0.1777 0.2480 0.5213 0.053 Uiso 1 calc . . R .
C73 C 0.2131(9) -0.4150(7) 0.8860(6) 0.052(2) Uani 1 d . . . U
H73 H 0.1360 -0.4039 0.8984 0.063 Uiso 1 calc . . R .
C76 C 0.0567(6) -0.0178(5) 0.7757(5) 0.0322(14) Uani 1 d . . . U
H76 H 0.0106 -0.0458 0.8240 0.039 Uiso 1 calc . . R .
C80 C 0.3158(7) 0.5798(5) 0.6330(5) 0.0382(16) Uani 1 d . . . U
H80 H 0.3230 0.6312 0.6505 0.046 Uiso 1 calc . . R .
C83 C 0.0484(8) 0.3563(6) 0.4878(6) 0.0472(19) Uani 1 d . . . U
H83 H 0.0882 0.3975 0.4447 0.057 Uiso 1 calc . . R .
C85 C -0.3105(9) 0.0286(8) 0.5639(7) 0.059(2) Uani 1 d . . . U
H85 H -0.3458 0.0065 0.5308 0.070 Uiso 1 calc . . R .
C88 C 0.3528(6) 0.4950(6) 0.5267(5) 0.0363(15) Uani 1 d . . . U
H88 H 0.3848 0.4888 0.4717 0.044 Uiso 1 calc . . R .
C89 C -0.3063(7) 0.3319(7) 0.8653(6) 0.0470(19) Uani 1 d . . . U
H89 H -0.3255 0.2725 0.8958 0.056 Uiso 1 calc . . R .
C90 C 0.2322(7) -0.0276(6) 0.6923(5) 0.0415(17) Uani 1 d . . . U
H90 H 0.3047 -0.0618 0.6823 0.050 Uiso 1 calc . . R .
C92 C -0.2158(7) -0.0366(6) 1.0192(5) 0.0418(17) Uani 1 d . . . U
H92 H -0.2280 -0.0764 1.0764 0.050 Uiso 1 calc . . R .
C94 C 0.3122(7) 0.1919(6) 0.7460(5) 0.0404(17) Uani 1 d . . . U
H94 H 0.2778 0.1866 0.7019 0.048 Uiso 1 calc . . R .
C96 C -0.3164(7) 0.3737(6) 0.7759(5) 0.0394(16) Uani 1 d . . . U
C99 C -0.3563(6) 0.2196(6) 0.6693(5) 0.0352(15) Uani 1 d . . . U
C103 C -0.4508(6) 0.3538(6) 0.6944(5) 0.0408(17) Uani 1 d . . . U
H103 H -0.5053 0.4098 0.6953 0.049 Uiso 1 calc . . R .
C105 C 0.1954(6) 0.0636(6) 0.6385(5) 0.0381(16) Uani 1 d . . . U
H105 H 0.2427 0.0920 0.5915 0.046 Uiso 1 calc . . R .
C107 C -0.3092(6) 0.1373(6) 0.6397(5) 0.0373(15) Uani 1 d . . . U
C112 C 0.3316(7) 0.2819(6) 0.8340(5) 0.0396(16) Uani 1 d . . . U
H112 H 0.3108 0.3383 0.8513 0.047 Uiso 1 calc . . R .
C114 C -0.1173(7) 0.3245(6) 0.5700(5) 0.0382(16) Uani 1 d . . . U
H114 H -0.1941 0.3440 0.5813 0.046 Uiso 1 calc . . R .
C117 C 0.4354(11) -0.4448(8) 0.8492(8) 0.069(3) Uani 1 d . . . U
H117 H 0.5120 -0.4550 0.8338 0.083 Uiso 1 calc . . R .
C118 C -0.0623(7) 0.3848(6) 0.5039(5) 0.0444(18) Uani 1 d . . . U
H118 H -0.1007 0.4445 0.4706 0.053 Uiso 1 calc . . R .
C119 C 0.1928(8) -0.2483(7) 0.7779(6) 0.0495(18) Uani 1 d . . . U
H119 H 0.2307 -0.2326 0.7180 0.059 Uiso 1 calc . . R .
C120 C -0.2353(6) 0.0082(6) 0.8709(5) 0.0391(16) Uani 1 d . . . U
H120 H -0.2623 -0.0002 0.8245 0.047 Uiso 1 calc . . R .
C125 C -0.3634(8) 0.1059(7) 0.5923(6) 0.0492(19) Uani 1 d . . . U
H125 H -0.4360 0.1374 0.5797 0.059 Uiso 1 calc . . R .
C128 C -0.2677(8) 0.3805(7) 0.9064(6) 0.053(2) Uani 1 d . . . U
H128 H -0.2616 0.3547 0.9667 0.064 Uiso 1 calc . . R .
C130 C -0.2490(9) 0.5076(8) 0.7737(7) 0.060(2) Uani 1 d . . . U
H130 H -0.2296 0.5669 0.7438 0.072 Uiso 1 calc . . R .
C131 C 0.3953(8) 0.1168(6) 0.7854(6) 0.051(2) Uani 1 d . . . U
H131 H 0.4176 0.0606 0.7678 0.061 Uiso 1 calc . . R .
C133 C -0.1548(8) 0.0162(7) 0.6330(6) 0.0504(19) Uani 1 d . . . U
H133 H -0.0831 -0.0155 0.6480 0.060 Uiso 1 calc . . R .
C137 C -0.2376(9) 0.4655(7) 0.8628(7) 0.058(2) Uani 1 d . . . U
H137 H -0.2089 0.4961 0.8928 0.070 Uiso 1 calc . . R .
C138 C 0.2591(8) -0.3454(6) 0.8286(6) 0.0462(17) Uani 1 d . . . U
C140 C -0.1357(13) -0.2565(10) 0.7560(10) 0.088(3) Uani 1 d . . . U
H140 H -0.2076 -0.2589 0.7507 0.106 Uiso 1 calc . . R .
C142 C 0.4422(8) 0.1249(7) 0.8474(7) 0.056(2) Uani 1 d . . . U
H142 H 0.4962 0.0727 0.8752 0.067 Uiso 1 calc . . R .
C146 C 0.4155(7) 0.2061(6) 0.8728(6) 0.0477(19) Uani 1 d . . . U
H146 H 0.4526 0.2112 0.9156 0.057 Uiso 1 calc . . R .
C148 C -0.2580(7) -0.0476(6) 0.9523(6) 0.0433(18) Uani 1 d . . . U
H148 H -0.3015 -0.0928 0.9629 0.052 Uiso 1 calc . . R .
C149 C -0.0023(9) -0.2461(8) 0.8400(8) 0.063(2) Uani 1 d . . . U
H149 H 0.0156 -0.2412 0.8916 0.076 Uiso 1 calc . . R .
C151 C -0.1090(12) -0.2513(10) 0.8341(10) 0.084(3) Uani 1 d . . . U
H151 H -0.1628 -0.2513 0.8821 0.100 Uiso 1 calc . . R .
C153 C -0.2892(8) 0.4606(6) 0.7302(6) 0.0473(19) Uani 1 d . . . U
H153 H -0.2978 0.4875 0.6703 0.057 Uiso 1 calc . . R .
C164 C 0.2787(10) -0.5043(8) 0.9280(7) 0.059(2) Uani 1 d . . . U
H164 H 0.2462 -0.5537 0.9670 0.071 Uiso 1 calc . . R .
C170 C 0.3720(9) -0.3628(7) 0.8129(7) 0.061(2) Uani 1 d . . . U
H170 H 0.4048 -0.3134 0.7744 0.073 Uiso 1 calc . . R .
P2 P 0.4107(2) 0.2414(2) 0.41009(17) 0.0526(6) Uani 1 d . . . U
F67 F 0.3168(5) 0.1915(5) 0.4088(5) 0.0749(18) Uani 1 d . . . U
F74 F 0.3168(7) 0.3347(4) 0.4134(4) 0.084(2) Uani 1 d . . . U
F81 F 0.5001(8) 0.2918(8) 0.4137(6) 0.130(3) Uani 1 d . . . U
F104 F 0.3935(6) 0.2076(6) 0.5129(4) 0.084(2) Uani 1 d . . . U
F152 F 0.4219(7) 0.2786(6) 0.3083(4) 0.090(2) Uani 1 d . . . U
F172 F 0.4964(7) 0.1484(6) 0.4075(6) 0.112(3) Uani 1 d . . . U
Cl1 Cl 0.3939(4) 0.2914(3) 0.0988(3) 0.1242(17) Uani 1 d . . . U
Cl3 Cl 0.3992(3) 0.1037(2) 0.2194(2) 0.0799(9) Uani 1 d . . . U
C3 C 0.4799(10) 0.1841(8) 0.1520(8) 0.065(3) Uani 1 d . . . U
H3 H 0.5200 0.1994 0.1906 0.078 Uiso 1 calc . . R .
Cl4 Cl 0.5754(3) 0.1381(2) 0.0816(2) 0.0747(8) Uani 1 d . . . U
C0AA C -0.2041(9) -0.0170(8) 0.5843(7) 0.060(2) Uani 1 d . . . U
H0AA H -0.1660 -0.0702 0.5649 0.072 Uiso 1 calc . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N13 2.065(6) . ?
Ir1 N14 2.187(6) . ?
Ir1 N15 2.058(6) . ?
Ir1 N18 2.145(6) . ?
Ir1 C10 2.014(7) . ?
Ir1 C24 2.000(8) . ?
N13 C37 1.369(9) . ?
N13 C120 1.349(10) . ?
N14 C107 1.346(10) . ?
N14 C133 1.359(10) . ?
N15 C42 1.371(10) . ?
N15 C114 1.332(10) . ?
N18 N30 1.370(8) . ?
N18 C99 1.353(10) . ?
N30 C96 1.424(11) . ?
N30 C103 1.354(10) . ?
C1AA H1AA 0.9500 . ?
C1AA C117 1.407(16) . ?
C1AA C164 1.379(16) . ?
C10 C38 1.434(9) . ?
C10 C51 1.379(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(17) . ?
C16 C140 1.385(19) . ?
C17 H17 0.9500 . ?
C17 C50 1.381(15) . ?
C23 C24 1.417(10) . ?
C23 C42 1.471(11) . ?
C23 C105 1.398(10) . ?
C24 C76 1.400(10) . ?
C25 C55 1.518(11) . ?
C25 C76 1.377(10) . ?
C25 C90 1.412(12) . ?
C32 H32 0.9500 . ?
C32 C37 1.405(10) . ?
C32 C92 1.386(11) . ?
C33 C43 1.516(10) . ?
C33 C44 1.388(10) . ?
C33 C46 1.402(10) . ?
C36 C43 1.526(10) . ?
C36 C94 1.383(11) . ?
C36 C112 1.365(11) . ?
C37 C38 1.456(10) . ?
C38 C56 1.374(10) . ?
C39 H39 0.9500 . ?
C39 C99 1.394(10) . ?
C39 C103 1.390(13) . ?
C42 C72 1.391(11) . ?
C43 H43 1.0000 . ?
C43 C65 1.563(10) . ?
C44 H44 0.9500 . ?
C44 C88 1.385(11) . ?
C46 H46 0.9500 . ?
C46 C80 1.385(11) . ?
C50 C119 1.500(14) . ?
C50 C149 1.410(15) . ?
C51 H51 0.9500 . ?
C51 C61 1.379(10) . ?
C53 H53 0.9500 . ?
C53 C80 1.394(11) . ?
C53 C88 1.390(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C119 1.571(12) . ?
C56 H56 0.9500 . ?
C56 C70 1.399(11) . ?
C61 C65 1.536(10) . ?
C61 C70 1.378(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C70 H70 0.9500 . ?
C72 H72 0.9500 . ?
C72 C83 1.361(12) . ?
C73 H73 0.9500 . ?
C73 C138 1.354(13) . ?
C73 C164 1.422(14) . ?
C76 H76 0.9500 . ?
C80 H80 0.9500 . ?
C83 H83 0.9500 . ?
C83 C118 1.370(12) . ?
C85 H85 0.9500 . ?
C85 C125 1.375(14) . ?
C85 C0AA 1.399(14) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C89 C96 1.416(11) . ?
C89 C128 1.377(14) . ?
C90 H90 0.9500 . ?
C90 C105 1.390(11) . ?
C92 H92 0.9500 . ?
C92 C148 1.385(12) . ?
C94 H94 0.9500 . ?
C94 C131 1.406(12) . ?
C96 C153 1.391(12) . ?
C99 C107 1.438(11) . ?
C103 H103 0.9500 . ?
C105 H105 0.9500 . ?
C107 C125 1.390(11) . ?
C112 H112 0.9500 . ?
C112 C146 1.414(12) . ?
C114 H114 0.9500 . ?
C114 C118 1.390(11) . ?
C117 H117 0.9500 . ?
C117 C170 1.313(14) . ?
C118 H118 0.9500 . ?
C119 H119 1.0000 . ?
C119 C138 1.544(12) . ?
C120 H120 0.9500 . ?
C120 C148 1.358(12) . ?
C125 H125 0.9500 . ?
C128 H128 0.9500 . ?
C128 C137 1.375(15) . ?
C130 H130 0.9500 . ?
C130 C137 1.415(14) . ?
C130 C153 1.399(14) . ?
C131 H131 0.9500 . ?
C131 C142 1.327(14) . ?
C133 H133 0.9500 . ?
C133 C0AA 1.384(12) . ?
C137 H137 0.9500 . ?
C138 C170 1.389(14) . ?
C140 H140 0.9500 . ?
C140 C151 1.421(18) . ?
C142 H142 0.9500 . ?
C142 C146 1.374(14) . ?
C146 H146 0.9500 . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C149 C151 1.408(17) . ?
C151 H151 0.9500 . ?
C153 H153 0.9500 . ?
C164 H164 0.9500 . ?
C170 H170 0.9500 . ?
P2 F67 1.587(7) . ?
P2 F74 1.610(7) . ?
P2 F81 1.553(7) . ?
P2 F104 1.593(7) . ?
P2 F152 1.577(7) . ?
P2 F172 1.553(8) . ?
Cl1 C3 1.762(11) . ?
Cl3 C3 1.777(12) . ?
C3 H3 1.0000 . ?
C3 Cl4 1.703(12) . ?
C0AA H0AA 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
N13 Ir1 N14 97.1(3) . . ?
N13 Ir1 N18 93.1(2) . . ?
N15 Ir1 N13 169.1(2) . . ?
N15 Ir1 N14 92.4(3) . . ?
N15 Ir1 N18 94.6(2) . . ?
N18 Ir1 N14 74.9(3) . . ?
C10 Ir1 N13 80.5(3) . . ?
C10 Ir1 N14 177.1(3) . . ?
C10 Ir1 N15 90.1(3) . . ?
C10 Ir1 N18 103.5(3) . . ?
C24 Ir1 N13 93.2(3) . . ?
C24 Ir1 N14 95.2(3) . . ?
C24 Ir1 N15 80.5(3) . . ?
C24 Ir1 N18 168.9(3) . . ?
C24 Ir1 C10 86.6(3) . . ?
C37 N13 Ir1 115.1(5) . . ?
C120 N13 Ir1 124.5(5) . . ?
C120 N13 C37 120.4(6) . . ?
C107 N14 Ir1 116.4(5) . . ?
C107 N14 C133 119.2(7) . . ?
C133 N14 Ir1 124.4(6) . . ?
C42 N15 Ir1 115.3(5) . . ?
C114 N15 Ir1 125.2(6) . . ?
C114 N15 C42 119.0(7) . . ?
N30 N18 Ir1 137.3(5) . . ?
C99 N18 Ir1 115.9(5) . . ?
C99 N18 N30 106.0(6) . . ?
N18 N30 C96 122.1(6) . . ?
C103 N30 N18 110.2(7) . . ?
C103 N30 C96 127.6(7) . . ?
C117 C1AA H1AA 120.5 . . ?
C164 C1AA H1AA 120.5 . . ?
C164 C1AA C117 119.0(11) . . ?
C38 C10 Ir1 113.8(5) . . ?
C51 C10 Ir1 129.6(5) . . ?
C51 C10 C38 116.2(7) . . ?
C17 C16 H16 119.5 . . ?
C17 C16 C140 121.1(13) . . ?
C140 C16 H16 119.5 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C50 122.1(13) . . ?
C50 C17 H17 118.9 . . ?
C24 C23 C42 115.2(7) . . ?
C105 C23 C24 121.8(7) . . ?
C105 C23 C42 122.9(7) . . ?
C23 C24 Ir1 114.7(6) . . ?
C76 C24 Ir1 129.3(6) . . ?
C76 C24 C23 116.0(7) . . ?
C76 C25 C55 122.1(7) . . ?
C76 C25 C90 119.4(7) . . ?
C90 C25 C55 118.5(7) . . ?
C37 C32 H32 120.1 . . ?
C92 C32 H32 120.1 . . ?
C92 C32 C37 119.7(8) . . ?
C44 C33 C43 119.0(7) . . ?
C44 C33 C46 118.8(7) . . ?
C46 C33 C43 122.2(7) . . ?
C94 C36 C43 119.3(7) . . ?
C112 C36 C43 120.5(7) . . ?
C112 C36 C94 119.9(8) . . ?
N13 C37 C32 118.5(7) . . ?
N13 C37 C38 114.7(6) . . ?
C32 C37 C38 126.7(7) . . ?
C10 C38 C37 115.0(6) . . ?
C56 C38 C10 120.7(7) . . ?
C56 C38 C37 124.1(6) . . ?
C99 C39 H39 127.4 . . ?
C103 C39 H39 127.4 . . ?
C103 C39 C99 105.2(7) . . ?
N15 C42 C23 113.4(7) . . ?
N15 C42 C72 119.9(7) . . ?
C72 C42 C23 126.7(7) . . ?
C33 C43 C36 110.7(6) . . ?
C33 C43 H43 106.0 . . ?
C33 C43 C65 114.8(6) . . ?
C36 C43 H43 106.0 . . ?
C36 C43 C65 112.6(6) . . ?
C65 C43 H43 106.0 . . ?
C33 C44 H44 119.4 . . ?
C88 C44 C33 121.1(7) . . ?
C88 C44 H44 119.4 . . ?
C33 C46 H46 119.7 . . ?
C80 C46 C33 120.6(7) . . ?
C80 C46 H46 119.7 . . ?
C17 C50 C119 121.8(11) . . ?
C17 C50 C149 118.5(11) . . ?
C149 C50 C119 119.6(9) . . ?
C10 C51 H51 118.2 . . ?
C10 C51 C61 123.5(7) . . ?
C61 C51 H51 118.2 . . ?
C80 C53 H53 119.9 . . ?
C88 C53 H53 119.9 . . ?
C88 C53 C80 120.2(7) . . ?
C25 C55 H55A 108.9 . . ?
C25 C55 H55B 108.9 . . ?
C25 C55 C119 113.5(7) . . ?
H55A C55 H55B 107.7 . . ?
C119 C55 H55A 108.9 . . ?
C119 C55 H55B 108.9 . . ?
C38 C56 H56 119.8 . . ?
C38 C56 C70 120.5(7) . . ?
C70 C56 H56 119.8 . . ?
C51 C61 C65 118.8(7) . . ?
C70 C61 C51 119.4(7) . . ?
C70 C61 C65 121.7(7) . . ?
C43 C65 H65A 109.8 . . ?
C43 C65 H65B 109.8 . . ?
C61 C65 C43 109.3(6) . . ?
C61 C65 H65A 109.8 . . ?
C61 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C56 C70 H70 120.2 . . ?
C61 C70 C56 119.6(7) . . ?
C61 C70 H70 120.2 . . ?
C42 C72 H72 119.9 . . ?
C83 C72 C42 120.1(8) . . ?
C83 C72 H72 119.9 . . ?
C138 C73 H73 119.6 . . ?
C138 C73 C164 120.8(10) . . ?
C164 C73 H73 119.6 . . ?
C24 C76 H76 118.3 . . ?
C25 C76 C24 123.4(7) . . ?
C25 C76 H76 118.3 . . ?
C46 C80 C53 119.7(8) . . ?
C46 C80 H80 120.2 . . ?
C53 C80 H80 120.2 . . ?
C72 C83 H83 120.1 . . ?
C72 C83 C118 119.8(8) . . ?
C118 C83 H83 120.1 . . ?
C125 C85 H85 120.4 . . ?
C125 C85 C0AA 119.2(9) . . ?
C0AA C85 H85 120.4 . . ?
C44 C88 C53 119.6(7) . . ?
C44 C88 H88 120.2 . . ?
C53 C88 H88 120.2 . . ?
C96 C89 H89 121.3 . . ?
C128 C89 H89 121.3 . . ?
C128 C89 C96 117.4(9) . . ?
C25 C90 H90 120.3 . . ?
C105 C90 C25 119.4(7) . . ?
C105 C90 H90 120.3 . . ?
C32 C92 H92 119.9 . . ?
C148 C92 C32 120.3(8) . . ?
C148 C92 H92 119.9 . . ?
C36 C94 H94 120.1 . . ?
C36 C94 C131 119.9(9) . . ?
C131 C94 H94 120.1 . . ?
C89 C96 N30 118.9(8) . . ?
C153 C96 N30 118.9(8) . . ?
C153 C96 C89 122.3(9) . . ?
N18 C99 C39 110.6(7) . . ?
N18 C99 C107 117.8(7) . . ?
C39 C99 C107 131.5(8) . . ?
N30 C103 C39 108.0(7) . . ?
N30 C103 H103 126.0 . . ?
C39 C103 H103 126.0 . . ?
C23 C105 H105 120.0 . . ?
C90 C105 C23 120.0(8) . . ?
C90 C105 H105 120.0 . . ?
N14 C107 C99 114.9(7) . . ?
N14 C107 C125 122.0(8) . . ?
C125 C107 C99 123.2(8) . . ?
C36 C112 H112 120.1 . . ?
C36 C112 C146 119.7(8) . . ?
C146 C112 H112 120.1 . . ?
N15 C114 H114 118.8 . . ?
N15 C114 C118 122.3(8) . . ?
C118 C114 H114 118.8 . . ?
C1AA C117 H117 119.8 . . ?
C170 C117 C1AA 120.4(12) . . ?
C170 C117 H117 119.8 . . ?
C83 C118 C114 118.6(8) . . ?
C83 C118 H118 120.7 . . ?
C114 C118 H118 120.7 . . ?
C50 C119 C55 113.6(7) . . ?
C50 C119 H119 106.5 . . ?
C50 C119 C138 114.6(9) . . ?
C55 C119 H119 106.5 . . ?
C138 C119 C55 108.6(7) . . ?
C138 C119 H119 106.5 . . ?
N13 C120 H120 118.5 . . ?
N13 C120 C148 123.0(8) . . ?
C148 C120 H120 118.5 . . ?
C85 C125 C107 119.2(9) . . ?
C85 C125 H125 120.4 . . ?
C107 C125 H125 120.4 . . ?
C89 C128 H128 119.0 . . ?
C137 C128 C89 121.9(9) . . ?
C137 C128 H128 119.0 . . ?
C137 C130 H130 120.5 . . ?
C153 C130 H130 120.5 . . ?
C153 C130 C137 119.0(10) . . ?
C94 C131 H131 120.3 . . ?
C142 C131 C94 119.5(9) . . ?
C142 C131 H131 120.3 . . ?
N14 C133 H133 119.4 . . ?
N14 C133 C0AA 121.3(9) . . ?
C0AA C133 H133 119.4 . . ?
C128 C137 C130 120.5(10) . . ?
C128 C137 H137 119.7 . . ?
C130 C137 H137 119.7 . . ?
C73 C138 C119 123.7(9) . . ?
C73 C138 C170 118.4(9) . . ?
C170 C138 C119 117.9(9) . . ?
C16 C140 H140 120.7 . . ?
C16 C140 C151 118.6(14) . . ?
C151 C140 H140 120.7 . . ?
C131 C142 H142 118.8 . . ?
C131 C142 C146 122.3(9) . . ?
C146 C142 H142 118.8 . . ?
C112 C146 H146 120.7 . . ?
C142 C146 C112 118.6(9) . . ?
C142 C146 H146 120.7 . . ?
C92 C148 H148 121.0 . . ?
C120 C148 C92 118.1(8) . . ?
C120 C148 H148 121.0 . . ?
C50 C149 H149 120.0 . . ?
C151 C149 C50 120.0(11) . . ?
C151 C149 H149 120.0 . . ?
C140 C151 H151 120.2 . . ?
C149 C151 C140 119.6(14) . . ?
C149 C151 H151 120.2 . . ?
C96 C153 C130 118.9(9) . . ?
C96 C153 H153 120.5 . . ?
C130 C153 H153 120.5 . . ?
C1AA C164 C73 118.6(11) . . ?
C1AA C164 H164 120.7 . . ?
C73 C164 H164 120.7 . . ?
C117 C170 C138 122.6(11) . . ?
C117 C170 H170 118.7 . . ?
C138 C170 H170 118.7 . . ?
F67 P2 F74 87.4(4) . . ?
F67 P2 F104 89.0(4) . . ?
F81 P2 F67 178.0(5) . . ?
F81 P2 F74 91.1(6) . . ?
F81 P2 F104 89.6(5) . . ?
F81 P2 F152 91.3(5) . . ?
F104 P2 F74 87.3(4) . . ?
F152 P2 F67 90.0(4) . . ?
F152 P2 F74 89.9(4) . . ?
F152 P2 F104 177.1(5) . . ?
F172 P2 F67 89.5(5) . . ?
F172 P2 F74 176.9(5) . . ?
F172 P2 F81 91.9(6) . . ?
F172 P2 F104 92.3(5) . . ?
F172 P2 F152 90.5(5) . . ?
Cl1 C3 Cl3 109.4(7) . . ?
Cl1 C3 H3 107.1 . . ?
Cl3 C3 H3 107.1 . . ?
Cl4 C3 Cl1 112.0(7) . . ?
Cl4 C3 Cl3 113.9(6) . . ?
Cl4 C3 H3 107.1 . . ?
C85 C0AA H0AA 120.4 . . ?
C133 C0AA C85 119.3(10) . . ?
C133 C0AA H0AA 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N13 C37 C32 -176.0(5) . . . . ?
Ir1 N13 C37 C38 2.7(8) . . . . ?
Ir1 N13 C120 C148 177.1(6) . . . . ?
Ir1 N14 C107 C99 -1.3(9) . . . . ?
Ir1 N14 C107 C125 177.5(7) . . . . ?
Ir1 N14 C133 C0AA -176.0(8) . . . . ?
Ir1 N15 C42 C23 10.4(8) . . . . ?
Ir1 N15 C42 C72 -168.1(6) . . . . ?
Ir1 N15 C114 C118 168.1(7) . . . . ?
Ir1 N18 N30 C96 -8.1(11) . . . . ?
Ir1 N18 N30 C103 168.6(6) . . . . ?
Ir1 N18 C99 C39 -172.1(5) . . . . ?
Ir1 N18 C99 C107 4.7(9) . . . . ?
Ir1 C10 C38 C37 -9.4(7) . . . . ?
Ir1 C10 C38 C56 174.8(5) . . . . ?
Ir1 C10 C51 C61 -171.0(5) . . . . ?
Ir1 C24 C76 C25 178.7(6) . . . . ?
N13 Ir1 N14 C107 94.1(6) . . . . ?
N13 Ir1 N14 C133 -88.9(7) . . . . ?
N13 Ir1 N15 C42 46.7(15) . . . . ?
N13 Ir1 N15 C114 -125.3(12) . . . . ?
N13 Ir1 N18 N30 91.3(7) . . . . ?
N13 Ir1 N18 C99 -100.5(5) . . . . ?
N13 Ir1 C10 C38 8.3(5) . . . . ?
N13 Ir1 C10 C51 -179.4(7) . . . . ?
N13 Ir1 C24 C23 -166.0(5) . . . . ?
N13 Ir1 C24 C76 12.5(7) . . . . ?
N13 C37 C38 C10 4.3(9) . . . . ?
N13 C37 C38 C56 179.9(7) . . . . ?
N13 C120 C148 C92 -1.7(13) . . . . ?
N14 Ir1 N13 C37 175.5(5) . . . . ?
N14 Ir1 N13 C120 -2.2(6) . . . . ?
N14 Ir1 N15 C42 -103.6(5) . . . . ?
N14 Ir1 N15 C114 84.4(7) . . . . ?
N14 Ir1 N18 N30 -172.1(7) . . . . ?
N14 Ir1 N18 C99 -3.9(5) . . . . ?
N14 Ir1 C10 C38 43(5) . . . . ?
N14 Ir1 C10 C51 -144(5) . . . . ?
N14 Ir1 C24 C23 96.6(6) . . . . ?
N14 Ir1 C24 C76 -85.0(7) . . . . ?
N14 C107 C125 C85 -1.2(14) . . . . ?
N14 C133 C0AA C85 -1.3(17) . . . . ?
N15 Ir1 N13 C37 25.4(15) . . . . ?
N15 Ir1 N13 C120 -152.3(11) . . . . ?
N15 Ir1 N14 C107 -91.3(6) . . . . ?
N15 Ir1 N14 C133 85.7(8) . . . . ?
N15 Ir1 N18 N30 -80.9(7) . . . . ?
N15 Ir1 N18 C99 87.3(5) . . . . ?
N15 Ir1 C10 C38 -166.0(5) . . . . ?
N15 Ir1 C10 C51 6.3(6) . . . . ?
N15 Ir1 C24 C23 5.0(5) . . . . ?
N15 Ir1 C24 C76 -176.5(7) . . . . ?
N15 C42 C72 C83 -1.7(13) . . . . ?
N15 C114 C118 C83 0.0(14) . . . . ?
N18 Ir1 N13 C37 -109.3(5) . . . . ?
N18 Ir1 N13 C120 73.0(6) . . . . ?
N18 Ir1 N14 C107 2.8(6) . . . . ?
N18 Ir1 N14 C133 179.8(8) . . . . ?
N18 Ir1 N15 C42 -178.6(5) . . . . ?
N18 Ir1 N15 C114 9.3(7) . . . . ?
N18 Ir1 C10 C38 99.2(5) . . . . ?
N18 Ir1 C10 C51 -88.5(6) . . . . ?
N18 Ir1 C24 C23 69.6(16) . . . . ?
N18 Ir1 C24 C76 -111.9(14) . . . . ?
N18 N30 C96 C89 -69.8(10) . . . . ?
N18 N30 C96 C153 110.5(9) . . . . ?
N18 N30 C103 C39 1.0(9) . . . . ?
N18 C99 C107 N14 -2.2(11) . . . . ?
N18 C99 C107 C125 179.0(8) . . . . ?
N30 N18 C99 C39 -0.4(8) . . . . ?
N30 N18 C99 C107 176.4(7) . . . . ?
N30 C96 C153 C130 -179.3(8) . . . . ?
C1AA C117 C170 C138 -4.0(18) . . . . ?
C10 Ir1 N13 C37 -6.1(5) . . . . ?
C10 Ir1 N13 C120 176.2(6) . . . . ?
C10 Ir1 N14 C107 59(5) . . . . ?
C10 Ir1 N14 C133 -124(5) . . . . ?
C10 Ir1 N15 C42 77.8(5) . . . . ?
C10 Ir1 N15 C114 -94.2(7) . . . . ?
C10 Ir1 N18 N30 10.3(7) . . . . ?
C10 Ir1 N18 C99 178.5(5) . . . . ?
C10 Ir1 C24 C23 -85.7(6) . . . . ?
C10 Ir1 C24 C76 92.8(7) . . . . ?
C10 C38 C56 C70 -3.2(11) . . . . ?
C10 C51 C61 C65 174.7(6) . . . . ?
C10 C51 C61 C70 -1.9(11) . . . . ?
C16 C17 C50 C119 178.0(12) . . . . ?
C16 C17 C50 C149 1.5(19) . . . . ?
C16 C140 C151 C149 1(2) . . . . ?
C17 C16 C140 C151 0(2) . . . . ?
C17 C50 C119 C55 135.1(10) . . . . ?
C17 C50 C119 C138 -99.3(12) . . . . ?
C17 C50 C149 C151 0.1(17) . . . . ?
C23 C24 C76 C25 -2.9(11) . . . . ?
C23 C42 C72 C83 -179.9(8) . . . . ?
C24 Ir1 N13 C37 79.9(5) . . . . ?
C24 Ir1 N13 C120 -97.8(6) . . . . ?
C24 Ir1 N14 C107 -172.0(6) . . . . ?
C24 Ir1 N14 C133 5.0(8) . . . . ?
C24 Ir1 N15 C42 -8.7(5) . . . . ?
C24 Ir1 N15 C114 179.3(7) . . . . ?
C24 Ir1 N18 N30 -144.3(13) . . . . ?
C24 Ir1 N18 C99 23.9(17) . . . . ?
C24 Ir1 C10 C38 -85.5(5) . . . . ?
C24 Ir1 C10 C51 86.7(7) . . . . ?
C24 C23 C42 N15 -6.2(10) . . . . ?
C24 C23 C42 C72 172.1(8) . . . . ?
C24 C23 C105 C90 -0.9(12) . . . . ?
C25 C55 C119 C50 -63.8(11) . . . . ?
C25 C55 C119 C138 167.5(8) . . . . ?
C25 C90 C105 C23 0.1(12) . . . . ?
C32 C37 C38 C10 -177.2(7) . . . . ?
C32 C37 C38 C56 -1.5(12) . . . . ?
C32 C92 C148 C120 2.4(13) . . . . ?
C33 C43 C65 C61 165.0(6) . . . . ?
C33 C44 C88 C53 -1.1(12) . . . . ?
C33 C46 C80 C53 1.8(13) . . . . ?
C36 C43 C65 C61 -67.1(8) . . . . ?
C36 C94 C131 C142 0.4(13) . . . . ?
C36 C112 C146 C142 -1.1(13) . . . . ?
C37 N13 C120 C148 -0.4(12) . . . . ?
C37 C32 C92 C148 -1.1(12) . . . . ?
C37 C38 C56 C70 -178.6(7) . . . . ?
C38 C10 C51 C61 1.1(10) . . . . ?
C38 C56 C70 C61 2.4(11) . . . . ?
C39 C99 C107 N14 173.8(8) . . . . ?
C39 C99 C107 C125 -5.1(14) . . . . ?
C42 N15 C114 C118 -3.7(12) . . . . ?
C42 C23 C24 Ir1 -1.0(9) . . . . ?
C42 C23 C24 C76 -179.7(6) . . . . ?
C42 C23 C105 C90 -178.9(7) . . . . ?
C42 C72 C83 C118 -2.0(14) . . . . ?
C43 C33 C44 C88 -176.1(7) . . . . ?
C43 C33 C46 C80 175.7(7) . . . . ?
C43 C36 C94 C131 175.6(7) . . . . ?
C43 C36 C112 C146 -175.2(7) . . . . ?
C44 C33 C43 C36 83.1(9) . . . . ?
C44 C33 C43 C65 -148.0(7) . . . . ?
C44 C33 C46 C80 -2.4(12) . . . . ?
C46 C33 C43 C36 -94.9(9) . . . . ?
C46 C33 C43 C65 33.9(10) . . . . ?
C46 C33 C44 C88 2.0(12) . . . . ?
C50 C119 C138 C73 -22.4(13) . . . . ?
C50 C119 C138 C170 156.1(9) . . . . ?
C50 C149 C151 C140 -1.4(19) . . . . ?
C51 C10 C38 C37 177.2(6) . . . . ?
C51 C10 C38 C56 1.5(10) . . . . ?
C51 C61 C65 C43 -63.5(8) . . . . ?
C51 C61 C70 C56 0.1(11) . . . . ?
C55 C25 C76 C24 -176.2(7) . . . . ?
C55 C25 C90 C105 177.7(7) . . . . ?
C55 C119 C138 C73 105.8(10) . . . . ?
C55 C119 C138 C170 -75.7(11) . . . . ?
C65 C61 C70 C56 -176.4(7) . . . . ?
C70 C61 C65 C43 112.9(8) . . . . ?
C72 C83 C118 C114 2.9(14) . . . . ?
C73 C138 C170 C117 2.4(16) . . . . ?
C76 C25 C55 C119 96.2(9) . . . . ?
C76 C25 C90 C105 -0.7(12) . . . . ?
C80 C53 C88 C44 0.4(12) . . . . ?
C88 C53 C80 C46 -0.8(13) . . . . ?
C89 C96 C153 C130 1.0(13) . . . . ?
C89 C128 C137 C130 2.1(15) . . . . ?
C90 C25 C55 C119 -82.2(10) . . . . ?
C90 C25 C76 C24 2.2(12) . . . . ?
C92 C32 C37 N13 -1.1(11) . . . . ?
C92 C32 C37 C38 -179.6(7) . . . . ?
C94 C36 C43 C33 -103.5(8) . . . . ?
C94 C36 C43 C65 126.5(7) . . . . ?
C94 C36 C112 C146 -0.8(12) . . . . ?
C94 C131 C142 C146 -2.5(15) . . . . ?
C96 N30 C103 C39 177.5(7) . . . . ?
C96 C89 C128 C137 -1.3(14) . . . . ?
C99 N18 N30 C96 -177.1(7) . . . . ?
C99 N18 N30 C103 -0.4(8) . . . . ?
C99 C39 C103 N30 -1.1(9) . . . . ?
C99 C107 C125 C85 177.6(9) . . . . ?
C103 N30 C96 C89 114.1(9) . . . . ?
C103 N30 C96 C153 -65.7(11) . . . . ?
C103 C39 C99 N18 0.9(9) . . . . ?
C103 C39 C99 C107 -175.2(8) . . . . ?
C105 C23 C24 Ir1 -179.2(6) . . . . ?
C105 C23 C24 C76 2.2(11) . . . . ?
C105 C23 C42 N15 171.9(7) . . . . ?
C105 C23 C42 C72 -9.8(13) . . . . ?
C107 N14 C133 C0AA 0.9(14) . . . . ?
C112 C36 C43 C33 70.9(9) . . . . ?
C112 C36 C43 C65 -59.1(9) . . . . ?
C112 C36 C94 C131 1.2(12) . . . . ?
C114 N15 C42 C23 -177.1(7) . . . . ?
C114 N15 C42 C72 4.5(11) . . . . ?
C117 C1AA C164 C73 -3.3(16) . . . . ?
C119 C50 C149 C151 -176.5(10) . . . . ?
C119 C138 C170 C117 -176.3(10) . . . . ?
C120 N13 C37 C32 1.8(10) . . . . ?
C120 N13 C37 C38 -179.5(6) . . . . ?
C125 C85 C0AA C133 0.5(17) . . . . ?
C128 C89 C96 N30 -180.0(7) . . . . ?
C128 C89 C96 C153 -0.2(13) . . . . ?
C131 C142 C146 C112 2.8(14) . . . . ?
C133 N14 C107 C99 -178.5(8) . . . . ?
C133 N14 C107 C125 0.4(13) . . . . ?
C137 C130 C153 C96 -0.2(14) . . . . ?
C138 C73 C164 C1AA 1.8(15) . . . . ?
C140 C16 C17 C50 -2(2) . . . . ?
C149 C50 C119 C55 -48.4(13) . . . . ?
C149 C50 C119 C138 77.2(12) . . . . ?
C153 C130 C137 C128 -1.3(15) . . . . ?
C164 C1AA C117 C170 4.5(18) . . . . ?
C164 C73 C138 C119 177.3(8) . . . . ?
C164 C73 C138 C170 -1.2(14) . . . . ?
C0AA C85 C125 C107 0.7(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
