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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_2-C4[Ir]I
_database_code_depnum_ccdc_archive 'CCDC 1814346'
_audit_update_record             
;
2018-04-27 deposited with the CCDC.
2018-11-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_2-C4[Ir]I           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: Theta min = 3.0 deg. The missing reflections have a theta value below 3.0 deg. and therefore were excluded
;
# Added during the CSD deposition process: Friday 27 April 2018 01:39 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
Carbonyl(chloro)iodo[4-(4-nitrophenyl)butadiynyl]bis(triphenylphosphine)iridium(III)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H34 Cl I Ir N O3 P2, C7 H8'
_chemical_formula_sum            'C54 H42 Cl I Ir N O3 P2'
_chemical_formula_weight         1169.37

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'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.424(3)
_cell_length_b                   14.820(5)
_cell_length_c                   30.152(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.81(3)
_cell_angle_gamma                90
_cell_volume                     4642(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4581
_cell_measurement_theta_min      2.9354
_cell_measurement_theta_max      36.8141

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.714
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'KUMA KM-4 CCD'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            37593
_diffrn_reflns_av_unetI/netI     0.3488
_diffrn_reflns_av_R_equivalents  0.1633
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.941
_diffrn_reflns_theta_max         36.901
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.552
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.552
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.552
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12946
_reflns_number_gt                5253
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12946
_refine_ls_number_parameters     540
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   0.764
_refine_ls_restrained_S_all      0.763
_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 0.94756(3) 1.03952(2) 0.33165(2) 0.01209(9) Uani 1 1 d . . . . .
I1 I 1.13166(6) 1.06203(4) 0.27449(2) 0.02426(18) Uani 1 1 d . . . . .
Cl1 Cl 0.8113(2) 1.16504(14) 0.30512(8) 0.0168(5) Uani 1 1 d . . . . .
P1 P 0.8377(2) 0.93914(14) 0.27796(8) 0.0112(5) Uani 1 1 d . . . . .
P2 P 1.0614(2) 1.14291(16) 0.38262(8) 0.0135(5) Uani 1 1 d . . . . .
O2 O 1.5152(7) 0.3453(5) 0.3808(3) 0.047(2) Uani 1 1 d . . . . .
O3 O 1.5500(7) 0.3739(5) 0.4517(3) 0.047(2) Uani 1 1 d . U . . .
C14 C 0.4215(9) 0.8712(7) 0.3115(3) 0.029(3) Uani 1 1 d . . . . .
H14 H 0.3361 0.8583 0.3183 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8047(9) 1.0859(7) 0.1613(3) 0.025(2) Uani 1 1 d . . . . .
H27 H 0.8238 1.1447 0.1512 0.030 Uiso 1 1 calc R U . . .
C20 C 1.0581(8) 0.6704(6) 0.2660(3) 0.019(2) Uani 1 1 d . . . . .
H20 H 1.1034 0.6152 0.2636 0.023 Uiso 1 1 calc R U . . .
C21 C 1.0693(10) 0.7385(7) 0.2355(4) 0.031(3) Uani 1 1 d . U . . .
H21 H 1.1230 0.7301 0.2119 0.038 Uiso 1 1 calc R U . . .
C30 C 1.2487(8) 1.0334(6) 0.4268(3) 0.019(2) Uani 1 1 d . . . . .
H30 H 1.1792 0.9961 0.4339 0.023 Uiso 1 1 calc R U . . .
C24 C 0.7500(8) 0.9129(6) 0.1883(4) 0.025(3) Uani 1 1 d . . . . .
H24 H 0.7321 0.8531 0.1973 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7221(8) 0.9371(6) 0.1459(3) 0.021(2) Uani 1 1 d . . . . .
H25 H 0.6839 0.8946 0.1252 0.025 Uiso 1 1 calc R U . . .
C19 C 0.9798(8) 0.6836(6) 0.3001(3) 0.015(2) Uani 1 1 d . U . . .
H19 H 0.9711 0.6371 0.3213 0.018 Uiso 1 1 calc R U . . .
C15 C 0.4704(8) 0.9578(7) 0.3162(3) 0.025(2) Uani 1 1 d . . . . .
H15 H 0.4170 1.0048 0.3257 0.030 Uiso 1 1 calc R U . . .
C4 C 1.2407(9) 0.7271(6) 0.3892(3) 0.024(2) Uani 1 1 d . U . . .
C3 C 1.1842(9) 0.7936(6) 0.3788(3) 0.0186(19) Uani 1 1 d . U . . .
C37 C 1.0929(9) 1.3790(6) 0.3109(4) 0.030(3) Uani 1 1 d . . . . .
H37 H 1.0928 1.3975 0.2808 0.037 Uiso 1 1 calc R U . . .
C17 C 0.9234(8) 0.8329(5) 0.2724(3) 0.0090(19) Uani 1 1 d . . . . .
C11 C 0.6787(9) 0.9096(6) 0.2921(3) 0.017(2) Uani 1 1 d . . . . .
C9 C 1.4150(9) 0.5153(6) 0.3650(4) 0.031(3) Uani 1 1 d . . . . .
H9 H 1.4420 0.4828 0.3403 0.037 Uiso 1 1 calc R U . . .
C8 C 1.4389(9) 0.4819(6) 0.4075(4) 0.023(2) Uani 1 1 d . . . . .
C46 C 0.8487(9) 1.1918(6) 0.4259(3) 0.018(2) Uani 1 1 d . . . . .
H46 H 0.8152 1.2109 0.3971 0.021 Uiso 1 1 calc R U . . .
C42 C 1.0203(9) 1.1310(6) 0.4755(3) 0.020(2) Uani 1 1 d . . . . .
H42 H 1.1060 1.1097 0.4813 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4985(9) 0.8042(6) 0.2967(3) 0.021(2) Uani 1 1 d . . . . .
H13 H 0.4664 0.7443 0.2938 0.025 Uiso 1 1 calc R U . . .
C5 C 1.3099(9) 0.6448(7) 0.3950(4) 0.026(2) Uani 1 1 d . . . . .
C41 C 0.9734(8) 1.1546(6) 0.4320(3) 0.015(2) Uani 1 1 d . . . . .
C7 C 1.3981(9) 0.5269(6) 0.4432(3) 0.029(3) Uani 1 1 d . . . . .
H7 H 1.4150 0.5021 0.4721 0.035 Uiso 1 1 calc R U . . .
C45 C 0.7751(9) 1.2006(7) 0.4618(4) 0.025(2) Uani 1 1 d . . . . .
H45 H 0.6909 1.2252 0.4571 0.030 Uiso 1 1 calc R U . . .
C38 C 1.1094(8) 1.4421(6) 0.3450(3) 0.019(2) Uani 1 1 d . U . . .
H38 H 1.1200 1.5039 0.3378 0.023 Uiso 1 1 calc R U . . .
C23 C 0.8073(8) 0.9767(6) 0.2209(3) 0.016(2) Uani 1 1 d . U . . .
C44 C 0.8198(9) 1.1751(6) 0.5036(3) 0.018(2) Uani 1 1 d . . . . .
H44 H 0.7681 1.1821 0.5279 0.022 Uiso 1 1 calc R U . . .
C31 C 1.3762(9) 1.0108(6) 0.4425(4) 0.027(3) Uani 1 1 d . . . . .
H31 H 1.3921 0.9596 0.4611 0.032 Uiso 1 1 calc R U . A 1
C43 C 0.9409(10) 1.1391(6) 0.5100(3) 0.025(2) Uani 1 1 d . . . . .
H43 H 0.9715 1.1190 0.5388 0.030 Uiso 1 1 calc R U . . .
C28 C 0.8349(8) 1.0643(5) 0.2066(3) 0.018(2) Uani 1 1 d . . . . .
H28 H 0.8728 1.1077 0.2268 0.021 Uiso 1 1 calc R U . . .
C34 C 1.3296(8) 1.1615(6) 0.3893(3) 0.017(2) Uani 1 1 d . . . . .
H34 H 1.3147 1.2136 0.3712 0.020 Uiso 1 1 calc R U . . .
C29 C 1.2253(8) 1.1095(6) 0.4012(3) 0.016(2) Uani 1 1 d . . . . .
C35 C 1.0756(9) 1.2603(6) 0.3650(3) 0.020(2) Uani 1 1 d . . . . .
C6 C 1.3338(9) 0.6062(6) 0.4382(3) 0.025(2) Uani 1 1 d . . . . .
H6 H 1.3049 0.6361 0.4634 0.030 Uiso 1 1 calc R U . . .
C22 C 1.0025(8) 0.8202(6) 0.2388(3) 0.018(2) Uani 1 1 d . . . . .
H22 H 1.0122 0.8668 0.2176 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7486(9) 1.0248(7) 0.1316(3) 0.027(3) Uani 1 1 d . . . . .
H26 H 0.7277 1.0417 0.1014 0.032 Uiso 1 1 calc R U . . .
C18 C 0.9140(8) 0.7640(6) 0.3037(3) 0.017(2) Uani 1 1 d . . . . .
H18 H 0.8618 0.7725 0.3277 0.021 Uiso 1 1 calc R U . . .
C33 C 1.4545(9) 1.1369(6) 0.4039(3) 0.026(2) Uani 1 1 d . . . . .
H33 H 1.5255 1.1711 0.3954 0.031 Uiso 1 1 calc R U . B 1
C12 C 0.6258(9) 0.8233(6) 0.2856(3) 0.021(2) Uani 1 1 d . . . . .
H12 H 0.6755 0.7769 0.2737 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5986(8) 0.9780(6) 0.3072(3) 0.022(2) Uani 1 1 d . . . . .
H16 H 0.6307 1.0376 0.3114 0.027 Uiso 1 1 calc R U . . .
C40 C 1.0931(9) 1.3255(6) 0.3988(3) 0.020(2) Uani 1 1 d . . . . .
H40 H 1.0928 1.3071 0.4290 0.024 Uiso 1 1 calc R U . . .
C32 C 1.4747(9) 1.0617(6) 0.4311(3) 0.024(2) Uani 1 1 d . . . C 1
H32 H 1.5600 1.0459 0.4418 0.029 Uiso 1 1 calc R U . C 1
C39 C 1.1109(9) 1.4162(6) 0.3894(3) 0.024(2) Uani 1 1 d . . . . .
H39 H 1.1237 1.4593 0.4126 0.029 Uiso 1 1 calc R U . . .
N1 N 1.5047(8) 0.3938(6) 0.4139(4) 0.038(3) Uani 1 1 d . . . . .
C1 C 1.0554(8) 0.9366(5) 0.3542(3) 0.0138(19) Uani 1 1 d . U . . .
C10 C 1.3517(8) 0.5964(6) 0.3587(3) 0.021(2) Uani 1 1 d . . . . .
H10 H 1.3361 0.6200 0.3295 0.025 Uiso 1 1 calc R U . . .
C36 C 1.0764(9) 1.2883(6) 0.3213(4) 0.026(3) Uani 1 1 d . . . . .
H36 H 1.0655 1.2451 0.2981 0.032 Uiso 1 1 calc R U . . .
C2 C 1.1129(8) 0.8740(6) 0.3673(3) 0.0147(18) Uani 1 1 d . U . . .
C47 C 0.8330(9) 1.0111(6) 0.3748(3) 0.020(2) Uani 1 1 d . U . . .
O1 O 0.7768(6) 0.9880(4) 0.4000(2) 0.0206(15) Uani 1 1 d . U . . .
C1B C 0.9363(18) 0.6174(15) 0.4770(8) 0.062(9) Uiso 0.534(14) 1 d D . P D 1
H1BA H 0.9924 0.6429 0.5016 0.093 Uiso 0.534(14) 1 calc R U P D 1
H1BB H 0.9852 0.6097 0.4509 0.093 Uiso 0.534(14) 1 calc R U P D 1
H1BC H 0.9038 0.5587 0.4860 0.093 Uiso 0.534(14) 1 calc R U P D 1
C3B C 0.7201(14) 0.6883(11) 0.4913(4) 0.064(10) Uiso 0.534(14) 1 d G . P D 1
H3B H 0.7197 0.6561 0.5186 0.076 Uiso 0.534(14) 1 calc R U P D 1
C4B C 0.6165(13) 0.7431(12) 0.4771(5) 0.074(9) Uiso 0.534(14) 1 d G . P D 1
H4B H 0.5453 0.7484 0.4947 0.089 Uiso 0.534(14) 1 calc R U P D 1
C5B C 0.6170(12) 0.7901(10) 0.4373(5) 0.040(7) Uiso 0.534(14) 1 d G . P D 1
H5B H 0.5462 0.8276 0.4276 0.048 Uiso 0.534(14) 1 calc R U P D 1
C6B C 0.7211(13) 0.7823(9) 0.4116(4) 0.036(6) Uiso 0.534(14) 1 d G . P D 1
H6B H 0.7215 0.8144 0.3843 0.044 Uiso 0.534(14) 1 calc R U P D 1
C7B C 0.8247(11) 0.7275(10) 0.4258(4) 0.035(7) Uiso 0.534(14) 1 d DG . P D 1
H7B H 0.8959 0.7221 0.4082 0.042 Uiso 0.534(14) 1 calc R U P D 1
C2B C 0.8242(12) 0.6805(9) 0.4657(5) 0.038(6) Uiso 0.534(14) 1 d DG . P D 1
C5A C 0.9328(13) 0.6297(11) 0.4595(6) 0.046(8) Uiso 0.466(14) 1 d G . P D 2
H5A H 1.0093 0.5947 0.4610 0.056 Uiso 0.466(14) 1 calc R U P D 2
C4A C 0.8378(15) 0.6106(10) 0.4879(5) 0.049(8) Uiso 0.466(14) 1 d G . P D 2
H4A H 0.8495 0.5625 0.5087 0.059 Uiso 0.466(14) 1 calc R U P D 2
C3A C 0.7258(13) 0.6618(11) 0.4858(5) 0.027(7) Uiso 0.466(14) 1 d G . P D 2
H3A H 0.6609 0.6487 0.5052 0.033 Uiso 0.466(14) 1 calc R U P D 2
C2A C 0.7086(12) 0.7321(11) 0.4554(5) 0.056(9) Uiso 0.466(14) 1 d DG . P D 2
C7A C 0.8036(14) 0.7513(10) 0.4271(4) 0.016(5) Uiso 0.466(14) 1 d DG . P D 2
H7A H 0.7918 0.7993 0.4063 0.019 Uiso 0.466(14) 1 calc R U P D 2
C6A C 0.9156(12) 0.7001(12) 0.4291(5) 0.037(7) Uiso 0.466(14) 1 d G . P D 2
H6A H 0.9805 0.7131 0.4098 0.045 Uiso 0.466(14) 1 calc R U P D 2
C1A C 0.593(2) 0.7929(19) 0.4544(11) 0.078(11) Uiso 0.466(14) 1 d D . P D 2
H1AA H 0.5197 0.7593 0.4645 0.116 Uiso 0.466(14) 1 calc R U P D 2
H1AB H 0.5714 0.8145 0.4240 0.116 Uiso 0.466(14) 1 calc R U P D 2
H1AC H 0.6120 0.8446 0.4742 0.116 Uiso 0.466(14) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C47 1.886(10) . ?
Ir1 C1 1.981(9) . ?
Ir1 P2 2.411(2) . ?
Ir1 P1 2.416(2) . ?
Ir1 Cl1 2.435(2) . ?
Ir1 I1 2.7054(11) . ?
P1 C11 1.799(9) . ?
P1 C23 1.812(9) . ?
P1 C17 1.825(8) . ?
P2 C29 1.821(8) . ?
P2 C41 1.822(9) . ?
P2 C35 1.829(9) . ?
O2 N1 1.242(11) . ?
O3 N1 1.234(11) . ?
C14 C13 1.375(13) . ?
C14 C15 1.385(14) . ?
C14 H14 0.9500 . ?
C27 C26 1.371(13) . ?
C27 C28 1.412(12) . ?
C27 H27 0.9500 . ?
C20 C21 1.377(13) . ?
C20 C19 1.379(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(12) . ?
C21 H21 0.9500 . ?
C30 C29 1.377(12) . ?
C30 C31 1.413(12) . ?
C30 H30 0.9500 . ?
C24 C25 1.337(12) . ?
C24 C23 1.456(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(13) . ?
C25 H25 0.9500 . ?
C19 C18 1.383(11) . ?
C19 H19 0.9500 . ?
C15 C16 1.416(12) . ?
C15 H15 0.9500 . ?
C4 C3 1.178(12) . ?
C4 C5 1.420(13) . ?
C3 C2 1.431(12) . ?
C37 C38 1.388(12) . ?
C37 C36 1.395(12) . ?
C37 H37 0.9500 . ?
C17 C22 1.374(11) . ?
C17 C18 1.399(11) . ?
C11 C12 1.400(12) . ?
C11 C16 1.413(12) . ?
C9 C10 1.376(12) . ?
C9 C8 1.378(14) . ?
C9 H9 0.9500 . ?
C8 C7 1.363(13) . ?
C8 N1 1.479(12) . ?
C46 C45 1.385(12) . ?
C46 C41 1.410(11) . ?
C46 H46 0.9500 . ?
C42 C43 1.385(12) . ?
C42 C41 1.406(12) . ?
C42 H42 0.9500 . ?
C13 C12 1.423(12) . ?
C13 H13 0.9500 . ?
C5 C10 1.408(12) . ?
C5 C6 1.425(13) . ?
C7 C6 1.356(12) . ?
C7 H7 0.9500 . ?
C45 C44 1.360(13) . ?
C45 H45 0.9500 . ?
C38 C39 1.391(12) . ?
C38 H38 0.9500 . ?
C23 C28 1.405(12) . ?
C44 C43 1.370(12) . ?
C44 H44 0.9500 . ?
C31 C32 1.342(12) . ?
C31 H31 0.9500 . ?
C43 H43 0.9500 . ?
C28 H28 0.9500 . ?
C34 C33 1.388(12) . ?
C34 C29 1.404(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(13) . ?
C35 C40 1.405(12) . ?
C6 H6 0.9500 . ?
C22 H22 0.9500 . ?
C26 H26 0.9500 . ?
C18 H18 0.9500 . ?
C33 C32 1.388(12) . ?
C33 H33 0.9500 . ?
C12 H12 0.9500 . ?
C16 H16 0.9500 . ?
C40 C39 1.389(12) . ?
C40 H40 0.9500 . ?
C32 H32 0.9500 . ?
C39 H39 0.9500 . ?
C1 C2 1.156(11) . ?
C10 H10 0.9500 . ?
C36 H36 0.9500 . ?
C47 O1 1.054(10) . ?
C1B C2B 1.513(9) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C3B C4B 1.3900 . ?
C3B C2B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B C2B 1.3900 . ?
C7B H7B 0.9500 . ?
C5A C4A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C4A C3A 1.3900 . ?
C4A H4A 0.9500 . ?
C3A C2A 1.3900 . ?
C3A H3A 0.9500 . ?
C2A C7A 1.3900 . ?
C2A C1A 1.504(9) . ?
C7A C6A 1.3900 . ?
C7A H7A 0.9500 . ?
C6A H6A 0.9500 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C47 Ir1 C1 88.0(4) . . ?
C47 Ir1 P2 90.5(3) . . ?
C1 Ir1 P2 92.1(2) . . ?
C47 Ir1 P1 91.9(3) . . ?
C1 Ir1 P1 88.8(2) . . ?
P2 Ir1 P1 177.51(8) . . ?
C47 Ir1 Cl1 90.7(3) . . ?
C1 Ir1 Cl1 178.7(3) . . ?
P2 Ir1 Cl1 88.07(8) . . ?
P1 Ir1 Cl1 91.12(8) . . ?
C47 Ir1 I1 172.3(3) . . ?
C1 Ir1 I1 84.3(2) . . ?
P2 Ir1 I1 89.43(6) . . ?
P1 Ir1 I1 88.33(6) . . ?
Cl1 Ir1 I1 97.00(6) . . ?
C11 P1 C23 102.1(4) . . ?
C11 P1 C17 106.2(4) . . ?
C23 P1 C17 103.0(4) . . ?
C11 P1 Ir1 112.7(3) . . ?
C23 P1 Ir1 118.9(3) . . ?
C17 P1 Ir1 112.6(3) . . ?
C29 P2 C41 107.3(4) . . ?
C29 P2 C35 104.6(4) . . ?
C41 P2 C35 101.8(4) . . ?
C29 P2 Ir1 115.0(3) . . ?
C41 P2 Ir1 109.1(3) . . ?
C35 P2 Ir1 117.8(3) . . ?
C13 C14 C15 118.9(9) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C26 C27 C28 122.1(9) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C21 C20 C19 118.8(8) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.0(10) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C29 C30 C31 120.0(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C25 C24 C23 121.0(9) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.6(9) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C20 C19 C18 120.6(8) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C14 C15 C16 121.4(9) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C3 C4 C5 171.8(12) . . ?
C4 C3 C2 178.3(11) . . ?
C38 C37 C36 119.5(10) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C22 C17 C18 118.6(8) . . ?
C22 C17 P1 121.0(7) . . ?
C18 C17 P1 120.3(6) . . ?
C12 C11 C16 117.6(8) . . ?
C12 C11 P1 123.3(7) . . ?
C16 C11 P1 118.9(7) . . ?
C10 C9 C8 119.3(10) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C7 C8 C9 120.9(9) . . ?
C7 C8 N1 120.1(10) . . ?
C9 C8 N1 118.9(10) . . ?
C45 C46 C41 120.0(9) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C43 C42 C41 119.7(8) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C14 C13 C12 120.9(9) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C10 C5 C4 121.9(10) . . ?
C10 C5 C6 117.7(9) . . ?
C4 C5 C6 120.4(9) . . ?
C42 C41 C46 117.7(8) . . ?
C42 C41 P2 125.4(7) . . ?
C46 C41 P2 116.9(7) . . ?
C6 C7 C8 121.4(10) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C44 C45 C46 122.0(9) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C37 C38 C39 121.0(9) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C28 C23 C24 118.4(8) . . ?
C28 C23 P1 123.5(7) . . ?
C24 C23 P1 118.1(7) . . ?
C45 C44 C43 118.5(9) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C32 C31 C30 120.0(9) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C44 C43 C42 122.1(9) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C23 C28 C27 118.1(9) . . ?
C23 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C33 C34 C29 120.0(8) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C30 C29 C34 119.2(8) . . ?
C30 C29 P2 120.8(7) . . ?
C34 C29 P2 120.0(7) . . ?
C36 C35 C40 118.4(8) . . ?
C36 C35 P2 124.7(7) . . ?
C40 C35 P2 116.9(7) . . ?
C7 C6 C5 119.8(10) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C17 C22 C21 120.1(9) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C27 C26 C25 119.7(9) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C19 C18 C17 120.8(8) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C34 C33 C32 119.3(9) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C11 C12 C13 121.0(8) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C11 C16 C15 120.2(9) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C39 C40 C35 121.8(9) . . ?
C39 C40 H40 119.1 . . ?
C35 C40 H40 119.1 . . ?
C31 C32 C33 121.4(9) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C40 C39 C38 118.3(9) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
O3 N1 O2 123.5(9) . . ?
O3 N1 C8 117.9(10) . . ?
O2 N1 C8 118.6(10) . . ?
C2 C1 Ir1 176.6(8) . . ?
C9 C10 C5 120.9(10) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
C35 C36 C37 120.9(10) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C1 C2 C3 174.2(10) . . ?
O1 C47 Ir1 172.6(9) . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C2B C7B H7B 120.0 . . ?
C7B C2B C3B 120.0 . . ?
C7B C2B C1B 116.6(8) . . ?
C3B C2B C1B 123.3(8) . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1A 121.4(9) . . ?
C7A C2A C1A 118.5(9) . . ?
C2A C7A C6A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

_refine_diff_density_max         1.619
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.237

