# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mlx10036
_database_code_depnum_ccdc_archive 'CCDC 2207901'
loop_
_audit_author_name
_audit_author_address
'Daniel Tchon'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2022-09-22 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_audit_creation_date             2022-09-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896f for OlexSys, GUI svn.r6535)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H51 Cl2 Ir N5 O2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C47 H53 Cl4 F6 Ir N5 O2 P'
_chemical_formula_weight         1198.91
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.6827(2)
_cell_length_b                   11.6490(3)
_cell_length_c                   25.0534(7)
_cell_angle_alpha                90
_cell_angle_beta                 89.971(2)
_cell_angle_gamma                90
_cell_volume                     2534.02(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17292
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.8480
_cell_measurement_theta_min      3.5280
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.365
_exptl_absorpt_coefficient_mu    7.890
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.1571
_exptl_crystal_size_mid          0.1215
_exptl_crystal_size_min          0.0152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -1 0.0050 0.0012 0.0005 -1.0018 0.0602 0.0095 -0.0092
-4 -5 2 0.0904 -4.0218 -5.0189 2.0013 0.0690 -0.9129 0.3556
3 -5 2 0.0653 3.0028 -5.0005 1.9988 -0.0361 0.2367 0.8242
0 -1 0 0.0850 0.0007 -1.0002 -0.0008 0.0258 -0.0471 0.1210
0 1 0 0.0720 -0.0007 1.0002 0.0008 -0.0258 0.0471 -0.1210
-1 0 -1 0.0550 -0.9996 0.0001 -1.0009 0.0751 -0.1542 -0.0762
1 0 1 0.0550 0.9996 -0.0001 1.0009 -0.0751 0.1542 0.0762
0 0 1 0.0100 -0.0007 -0.0009 0.9998 -0.0600 -0.0094 0.0092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37198
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.034
_diffrn_reflns_theta_min         1.763
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                10259
_reflns_number_total             10400
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         5.482
_refine_diff_density_min         -2.099
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 
;
 Flack x determined using 4644 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.018(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10400
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0037P)²+25.9589P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1129
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5877(16)
 0.4123(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(N100) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C21) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C15A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C11, C15, C15A, C11A, C12A, C12, C13A, C13, C14A, C14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C21(H21), C22(H22)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C26(H26A,H26B), C25(H25A,H25B), C27(H27A,H27B), C(HA,HB)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C6(H6), C37(H37), C106(H106), C101(H101), C92(H92),
 C104(H104), C103(H103), C102(H102), C33(H33), C96(H96), C34(H34), C36(H36),
 C35(H35), C95(H95), C93(H93)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C97(H97A,
 H97B,H97C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
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 0.48598(6) 0.74643(6) 0.64607(2) 0.02312(11) Uani 1 1 d . . . . .
Cl1 Cl 0.7167(4) 0.8122(3) 0.68797(16) 0.0276(8) Uani 1 1 d . . . . .
P110 P 0.2918(6) 0.3202(4) 0.6002(2) 0.0310(9) Uani 1 1 d . . . . .
F113 F 0.2211(15) 0.1952(10) 0.6082(6) 0.057(4) Uani 1 1 d . . . . .
Cl7 Cl 0.7819(5) 0.0932(4) 0.73904(19) 0.0418(10) Uani 1 1 d . . . . .
C8A C 0.7897(18) 0.4003(15) 0.8083(7) 0.030(3) Uani 1 1 d . . . . .
F115 F 0.1413(14) 0.3757(10) 0.6259(6) 0.058(3) Uani 1 1 d . . . . .
C90 C 0.576(3) 0.804(2) 0.8950(9) 0.041(6) Uani 1 1 d . . . . .
F112 F 0.4387(12) 0.2651(13) 0.5724(6) 0.069(4) Uani 1 1 d . . . . .
C8 C 0.7441(17) 0.2902(14) 0.7938(7) 0.031(4) Uani 1 1 d . . . . .
H8 H 0.6637 0.2532 0.8113 0.037 Uiso 1 1 calc R U . . .
C7 C 0.8212(15) 0.239(2) 0.7532(5) 0.032(3) Uani 1 1 d . U . . .
N3 N 0.8950(13) 0.6040(11) 0.8482(6) 0.028(3) Uani 1 1 d . . . . .
F111 F 0.2097(17) 0.3273(10) 0.5426(5) 0.058(3) Uani 1 1 d . . . . .
C31 C 0.9699(19) 0.6983(13) 0.8777(6) 0.030(3) Uani 1 1 d . . . . .
H31A H 0.8959 0.7593 0.8839 0.036 Uiso 1 1 calc R U . . .
H31B H 1.0535 0.7294 0.8564 0.036 Uiso 1 1 calc R U . . .
F114 F 0.3605(12) 0.4458(9) 0.5912(5) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.7637(17) 0.5503(15) 0.8674(7) 0.028(4) Uani 1 1 d . . . . .
N1 N 0.7096(13) 0.4529(11) 0.8493(6) 0.025(3) Uani 1 1 d . . . . .
C4 C 0.9767(18) 0.5605(13) 0.8044(6) 0.029(3) Uani 1 1 d . . . . .
O4 O 1.0924(13) 0.6074(11) 0.7877(5) 0.037(3) Uani 1 1 d . . . . .
C4A C 0.9142(19) 0.4568(15) 0.7827(7) 0.030(3) Uani 1 1 d . . . . .
C5 C 0.9848(18) 0.3987(12) 0.7402(6) 0.028(3) Uani 1 1 d . . . . .
H5 H 1.0640 0.4349 0.7217 0.034 Uiso 1 1 calc R U . . .
C6 C 0.9408(17) 0.2897(13) 0.7248(7) 0.027(3) Uani 1 1 d . . . . .
H6 H 0.9890 0.2519 0.6967 0.032 Uiso 1 1 calc R U . . .
C21 C 0.671(2) 0.6128(14) 0.9103(7) 0.024(4) Uani 1 1 d . U . . .
H21 H 0.7447 0.6598 0.9303 0.029 Uiso 1 1 calc R U . . .
F116 F 0.3691(18) 0.3112(10) 0.6557(6) 0.076(4) Uani 1 1 d . . . . .
C23 C 0.708(2) 0.4454(17) 0.9734(8) 0.044(4) Uani 1 1 d . . . . .
H23A H 0.7538 0.4048 0.9442 0.065 Uiso 1 1 calc R U . . .
H23B H 0.6545 0.3920 0.9961 0.065 Uiso 1 1 calc R U . . .
H23C H 0.7863 0.4838 0.9935 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5916(19) 0.5352(16) 0.9515(6) 0.032(4) Uani 1 1 d . . . . .
H22 H 0.5054 0.4951 0.9345 0.038 Uiso 1 1 calc R U . . .
C37 C 1.011(2) 0.7216(10) 0.9769(5) 0.029(4) Uani 1 1 d . . . . .
H37 H 0.9628 0.7927 0.9749 0.035 Uiso 1 1 calc R U . . .
C32 C 1.0325(18) 0.6564(14) 0.9307(7) 0.033(3) Uani 1 1 d . . . . .
N107 N 0.5106(17) 0.6015(10) 0.6947(4) 0.025(2) Uani 1 1 d . . . . .
N100 N 0.6357(14) 0.6400(10) 0.6018(5) 0.019(2) Uani 1 1 d . U . . .
C105 C 0.6749(17) 0.5408(13) 0.6270(6) 0.026(3) Uani 1 1 d . . . . .
C106 C 0.5992(17) 0.5209(13) 0.6768(6) 0.024(3) Uani 1 1 d . U . . .
H106 H 0.6129 0.4527 0.6955 0.029 Uiso 1 1 calc R U . . .
C101 C 0.7043(18) 0.6678(15) 0.5570(7) 0.032(4) Uani 1 1 d . . . . .
H101 H 0.6800 0.7379 0.5413 0.038 Uiso 1 1 calc R U . . .
C92 C 0.503(2) 0.9827(13) 0.8436(6) 0.039(4) Uani 1 1 d . . . . .
H92 H 0.6056 0.9895 0.8336 0.047 Uiso 1 1 calc R U . . .
C104 C 0.7832(19) 0.4660(14) 0.6039(7) 0.030(3) Uani 1 1 d . . . . .
H104 H 0.8081 0.3969 0.6204 0.036 Uiso 1 1 calc R U . . .
C103 C 0.852(2) 0.4972(16) 0.5564(7) 0.037(4) Uani 1 1 d . . . . .
H103 H 0.9259 0.4496 0.5412 0.045 Uiso 1 1 calc R U . . .
C102 C 0.8122(19) 0.5972(17) 0.5316(7) 0.035(4) Uani 1 1 d . . . . .
H102 H 0.8553 0.6177 0.4990 0.042 Uiso 1 1 calc R U . . .
C33 C 1.1131(19) 0.5529(15) 0.9344(8) 0.036(4) Uani 1 1 d . . . . .
H33 H 1.1337 0.5095 0.9041 0.043 Uiso 1 1 calc R U . . .
C12A C 0.2378(12) 0.7542(18) 0.6361(5) 0.022(2) Uani 1 1 d . U . . .
C13A C 0.3083(19) 0.7738(12) 0.5857(6) 0.030(3) Uani 1 1 d . U . . .
C96 C 0.3033(19) 0.8815(16) 0.8893(7) 0.033(4) Uani 1 1 d . . . . .
H96 H 0.2692 0.8193 0.9093 0.039 Uiso 1 1 calc R U . . .
C91 C 0.460(2) 0.8902(14) 0.8738(6) 0.031(4) Uani 1 1 d . . . . .
O90 O 0.6815(17) 0.8467(12) 0.9231(6) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.517(2) 0.6647(12) 0.7867(5) 0.029(3) Uani 1 1 d . . . . .
H26A H 0.4971 0.7440 0.7770 0.035 Uiso 1 1 calc R U . . .
H26B H 0.6272 0.6525 0.7851 0.035 Uiso 1 1 calc R U . . .
C25 C 0.4622(17) 0.6453(12) 0.8445(6) 0.029(3) Uani 1 1 d . U . . .
H25A H 0.3614 0.6800 0.8488 0.035 Uiso 1 1 calc R U . . .
H25B H 0.4511 0.5635 0.8505 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1231(15) 0.6592(12) 0.6452(8) 0.030(3) Uani 1 1 d . U . . .
H12A H 0.1510 0.5938 0.6240 0.045 Uiso 1 1 calc R U . . .
H12B H 0.0222 0.6851 0.6351 0.045 Uiso 1 1 calc R U . . .
H12C H 0.1229 0.6382 0.6822 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2932(19) 0.7114(15) 0.5346(7) 0.038(4) Uani 1 1 d . U . . .
H13A H 0.3798 0.7288 0.5122 0.057 Uiso 1 1 calc R U . . .
H13B H 0.2000 0.7345 0.5171 0.057 Uiso 1 1 calc R U . . .
H13C H 0.2901 0.6303 0.5413 0.057 Uiso 1 1 calc R U . . .
C34 C 1.1614(19) 0.5164(18) 0.9839(8) 0.041(4) Uani 1 1 d . . . . .
H34 H 1.2130 0.4466 0.9862 0.049 Uiso 1 1 calc R U . . .
C36 C 1.063(2) 0.6808(19) 1.0253(8) 0.047(5) Uani 1 1 d . . . . .
H36 H 1.0464 0.7239 1.0561 0.057 Uiso 1 1 calc R U . . .
C35 C 1.1385(19) 0.5753(18) 1.0288(8) 0.044(5) Uani 1 1 d . . . . .
H35 H 1.1722 0.5471 1.0615 0.052 Uiso 1 1 calc R U . . .
C15A C 0.3842(14) 0.9136(11) 0.6452(8) 0.024(2) Uani 1 1 d . U . . .
C14 C 0.489(2) 0.9438(12) 0.5498(6) 0.030(3) Uani 1 1 d . U . . .
H14A H 0.5943 0.9545 0.5606 0.045 Uiso 1 1 calc R U . . .
H14B H 0.4430 1.0172 0.5429 0.045 Uiso 1 1 calc R U . . .
H14C H 0.4861 0.8980 0.5180 0.045 Uiso 1 1 calc R U . . .
C14A C 0.4024(17) 0.8844(14) 0.5932(7) 0.026(3) Uani 1 1 d . U . . .
C11 C 0.220(2) 0.8545(15) 0.7283(7) 0.033(3) Uani 1 1 d . U . . .
H11A H 0.2124 0.7810 0.7454 0.050 Uiso 1 1 calc R U . . .
H11B H 0.1200 0.8889 0.7261 0.050 Uiso 1 1 calc R U . . .
H11C H 0.2872 0.9033 0.7487 0.050 Uiso 1 1 calc R U . . .
C11A C 0.2831(17) 0.8398(13) 0.6743(6) 0.024(3) Uani 1 1 d . U . . .
C15 C 0.4531(19) 1.0214(14) 0.6709(7) 0.035(4) Uani 1 1 d . U . . .
H15A H 0.4638 1.0095 0.7087 0.052 Uiso 1 1 calc R U . . .
H15B H 0.3863 1.0856 0.6646 0.052 Uiso 1 1 calc R U . . .
H15C H 0.5524 1.0365 0.6556 0.052 Uiso 1 1 calc R U . . .
C24 C 0.531(2) 0.6075(18) 0.9972(7) 0.046(5) Uani 1 1 d . . . . .
H24A H 0.6152 0.6452 1.0147 0.069 Uiso 1 1 calc R U . . .
H24B H 0.4783 0.5591 1.0223 0.069 Uiso 1 1 calc R U . . .
H24C H 0.4606 0.6639 0.9836 0.069 Uiso 1 1 calc R U . . .
C94 C 0.248(2) 1.0596(17) 0.8447(9) 0.042(5) Uani 1 1 d . . . . .
C95 C 0.203(2) 0.9667(19) 0.8743(8) 0.042(5) Uani 1 1 d . . . . .
H95 H 0.1006 0.9610 0.8847 0.050 Uiso 1 1 calc R U . . .
N21 N 0.5651(19) 0.6921(14) 0.8853(7) 0.023(4) Uani 1 1 d . . . . .
C93 C 0.403(2) 1.0644(16) 0.8277(8) 0.039(4) Uani 1 1 d . . . . .
H93 H 0.4361 1.1238 0.8057 0.046 Uiso 1 1 calc R U . . .
C97 C 0.142(3) 1.153(2) 0.8276(11) 0.070(7) Uani 1 1 d . . . . .
H97A H 0.1721 1.1800 0.7929 0.105 Uiso 1 1 calc R U . . .
H97B H 0.1472 1.2150 0.8527 0.105 Uiso 1 1 calc R U . . .
H97C H 0.0386 1.1240 0.8261 0.105 Uiso 1 1 calc R U . . .
C27 C 0.4403(18) 0.5877(13) 0.7463(7) 0.029(3) Uani 1 1 d . . . . .
H27A H 0.4494 0.5084 0.7577 0.035 Uiso 1 1 calc R U . . .
H27B H 0.3316 0.6064 0.7441 0.035 Uiso 1 1 calc R U . . .
Cl2 Cl 0.9567(6) -0.0846(4) 0.5628(2) 0.0501(11) Uani 1 1 d . . . . .
Cl3 Cl 0.8369(6) 0.1386(4) 0.5957(2) 0.0483(11) Uani 1 1 d . . . . .
C C 0.944(2) 0.0174(16) 0.6148(8) 0.046(5) Uani 1 1 d . . . . .
HA H 0.8964 -0.0178 0.6457 0.055 Uiso 1 1 calc R U . . .
HB H 1.0473 0.0413 0.6249 0.055 Uiso 1 1 calc R U . . .


_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 Cl1 2.389(4) . ?
Ir1 N107 2.093(11) . ?
Ir1 N100 2.111(11) . ?
Ir1 C12A 2.171(10) . ?
Ir1 C13A 2.184(16) . ?
Ir1 C15A 2.139(13) . ?
Ir1 C14A 2.205(16) . ?
Ir1 C11A 2.187(15) . ?
P110 F113 1.592(11) . ?
P110 F115 1.593(12) . ?
P110 F112 1.588(11) . ?
P110 F111 1.612(14) . ?
P110 F114 1.597(11) . ?
P110 F116 1.548(15) . ?
Cl7 C7 1.77(3) . ?
C8A C8 1.39(2) . ?
C8A N1 1.38(2) . ?
C8A C4A 1.42(2) . ?
C90 C91 1.52(3) . ?
C90 O90 1.25(3) . ?
C90 N21 1.33(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.36(2) . ?
C7 C6 1.39(2) . ?
N3 C31 1.476(19) . ?
N3 C2 1.39(2) . ?
N3 C4 1.40(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.51(2) . ?
C2 N1 1.31(2) . ?
C2 C21 1.53(2) . ?
C4 O4 1.217(19) . ?
C4 C4A 1.43(2) . ?
C4A C5 1.40(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.38(2) . ?
C6 H6 0.9300 . ?
C21 H21 0.9800 . ?
C21 C22 1.54(2) . ?
C21 N21 1.45(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C22 1.55(2) . ?
C22 H22 0.9800 . ?
C22 C24 1.51(3) . ?
C37 H37 0.9300 . ?
C37 C32 1.40(2) . ?
C37 C36 1.38(2) . ?
C32 C33 1.40(2) . ?
N107 C106 1.294(19) . ?
N107 C27 1.44(2) . ?
N100 C105 1.360(19) . ?
N100 C101 1.31(2) . ?
C105 C106 1.43(2) . ?
C105 C104 1.41(2) . ?
C106 H106 0.9300 . ?
C101 H101 0.9300 . ?
C101 C102 1.40(2) . ?
C92 H92 0.9300 . ?
C92 C91 1.37(2) . ?
C92 C93 1.35(2) . ?
C104 H104 0.9300 . ?
C104 C103 1.38(3) . ?
C103 H103 0.9300 . ?
C103 C102 1.37(3) . ?
C102 H102 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.38(3) . ?
C12A C13A 1.42(2) . ?
C12A C12 1.51(2) . ?
C12A C11A 1.44(2) . ?
C13A C13 1.48(2) . ?
C13A C14A 1.54(2) . ?
C96 H96 0.9300 . ?
C96 C91 1.42(2) . ?
C96 C95 1.37(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.54(2) . ?
C26 C27 1.51(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 N21 1.46(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.33(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.40(3) . ?
C35 H35 0.9300 . ?
C15A C14A 1.36(2) . ?
C15A C11A 1.43(2) . ?
C15A C15 1.53(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C14A 1.49(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C11A 1.47(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C94 C95 1.37(3) . ?
C94 C93 1.41(3) . ?
C94 C97 1.49(3) . ?
C95 H95 0.9300 . ?
C93 H93 0.9300 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
Cl2 C 1.77(2) . ?
Cl3 C 1.758(19) . ?
C HA 0.9700 . ?
C HB 0.9700 . ?

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
N107 Ir1 Cl1 85.2(4) . . ?
N107 Ir1 N100 76.6(5) . . ?
N107 Ir1 C12A 101.6(6) . . ?
N107 Ir1 C13A 126.4(5) . . ?
N107 Ir1 C15A 141.5(6) . . ?
N107 Ir1 C14A 166.2(6) . . ?
N107 Ir1 C11A 107.2(6) . . ?
N100 Ir1 Cl1 84.4(4) . . ?
N100 Ir1 C12A 125.1(6) . . ?
N100 Ir1 C13A 99.0(5) . . ?
N100 Ir1 C15A 141.6(6) . . ?
N100 Ir1 C14A 108.4(5) . . ?
N100 Ir1 C11A 163.3(5) . . ?
C12A Ir1 Cl1 150.4(5) . . ?
C12A Ir1 C13A 38.1(5) . . ?
C12A Ir1 C14A 64.8(6) . . ?
C12A Ir1 C11A 38.5(6) . . ?
C13A Ir1 Cl1 148.3(4) . . ?
C13A Ir1 C14A 41.0(5) . . ?
C13A Ir1 C11A 65.3(6) . . ?
C15A Ir1 Cl1 93.4(4) . . ?
C15A Ir1 C12A 63.3(6) . . ?
C15A Ir1 C13A 64.4(6) . . ?
C15A Ir1 C14A 36.3(7) . . ?
C15A Ir1 C11A 38.5(5) . . ?
C14A Ir1 Cl1 107.8(4) . . ?
C11A Ir1 Cl1 111.9(4) . . ?
C11A Ir1 C14A 64.3(6) . . ?
F113 P110 F115 90.2(7) . . ?
F113 P110 F111 89.4(7) . . ?
F113 P110 F114 178.9(8) . . ?
F115 P110 F111 88.7(7) . . ?
F115 P110 F114 89.5(6) . . ?
F112 P110 F113 89.8(8) . . ?
F112 P110 F115 177.8(8) . . ?
F112 P110 F111 89.1(8) . . ?
F112 P110 F114 90.5(7) . . ?
F114 P110 F111 89.5(7) . . ?
F116 P110 F113 89.5(7) . . ?
F116 P110 F115 91.2(8) . . ?
F116 P110 F112 91.0(8) . . ?
F116 P110 F111 178.9(7) . . ?
F116 P110 F114 91.6(7) . . ?
C8 C8A C4A 121.8(16) . . ?
N1 C8A C8 117.3(14) . . ?
N1 C8A C4A 120.9(15) . . ?
O90 C90 C91 115(2) . . ?
O90 C90 N21 123(2) . . ?
N21 C90 C91 122(2) . . ?
C8A C8 H8 121.2 . . ?
C7 C8 C8A 117.5(16) . . ?
C7 C8 H8 121.2 . . ?
C8 C7 Cl7 118.7(13) . . ?
C8 C7 C6 124(2) . . ?
C6 C7 Cl7 116.8(14) . . ?
C2 N3 C31 121.6(13) . . ?
C2 N3 C4 121.7(13) . . ?
C4 N3 C31 116.0(12) . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 C32 110.9(12) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
N3 C2 C21 117.6(15) . . ?
N1 C2 N3 124.4(15) . . ?
N1 C2 C21 117.9(15) . . ?
C2 N1 C8A 117.5(13) . . ?
N3 C4 C4A 114.3(14) . . ?
O4 C4 N3 121.7(15) . . ?
O4 C4 C4A 124.1(15) . . ?
C8A C4A C4 120.5(15) . . ?
C5 C4A C8A 116.9(15) . . ?
C5 C4A C4 122.1(15) . . ?
C4A C5 H5 118.8 . . ?
C6 C5 C4A 122.3(15) . . ?
C6 C5 H5 118.8 . . ?
C7 C6 H6 121.4 . . ?
C5 C6 C7 117.1(16) . . ?
C5 C6 H6 121.4 . . ?
C2 C21 H21 106.3 . . ?
C2 C21 C22 115.4(15) . . ?
C22 C21 H21 106.3 . . ?
N21 C21 C2 109.5(15) . . ?
N21 C21 H21 106.3 . . ?
N21 C21 C22 112.6(15) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C21 C22 C23 110.1(14) . . ?
C21 C22 H22 109.2 . . ?
C23 C22 H22 109.2 . . ?
C24 C22 C21 109.6(16) . . ?
C24 C22 C23 109.5(15) . . ?
C24 C22 H22 109.2 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C32 120.0(15) . . ?
C37 C32 C31 120.3(14) . . ?
C37 C32 C33 118.6(15) . . ?
C33 C32 C31 121.1(16) . . ?
C106 N107 Ir1 116.4(10) . . ?
C106 N107 C27 118.9(12) . . ?
C27 N107 Ir1 124.7(10) . . ?
C105 N100 Ir1 114.1(10) . . ?
C101 N100 Ir1 125.7(11) . . ?
C101 N100 C105 119.6(13) . . ?
N100 C105 C106 115.4(13) . . ?
N100 C105 C104 120.2(15) . . ?
C104 C105 C106 124.5(14) . . ?
N107 C106 C105 117.3(13) . . ?
N107 C106 H106 121.4 . . ?
C105 C106 H106 121.4 . . ?
N100 C101 H101 118.4 . . ?
N100 C101 C102 123.2(16) . . ?
C102 C101 H101 118.4 . . ?
C91 C92 H92 118.5 . . ?
C93 C92 H92 118.5 . . ?
C93 C92 C91 122.9(18) . . ?
C105 C104 H104 120.6 . . ?
C103 C104 C105 118.7(15) . . ?
C103 C104 H104 120.6 . . ?
C104 C103 H103 119.7 . . ?
C102 C103 C104 120.6(15) . . ?
C102 C103 H103 119.7 . . ?
C101 C102 H102 121.2 . . ?
C103 C102 C101 117.6(16) . . ?
C103 C102 H102 121.2 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.7(18) . . ?
C34 C33 H33 120.7 . . ?
C13A C12A Ir1 71.4(8) . . ?
C13A C12A C12 122.4(15) . . ?
C13A C12A C11A 111.2(15) . . ?
C12 C12A Ir1 127.5(11) . . ?
C11A C12A Ir1 71.3(8) . . ?
C11A C12A C12 126.3(13) . . ?
C12A C13A Ir1 70.5(8) . . ?
C12A C13A C13 130.7(15) . . ?
C12A C13A C14A 104.8(14) . . ?
C13 C13A Ir1 126.2(11) . . ?
C13 C13A C14A 124.4(14) . . ?
C14A C13A Ir1 70.2(9) . . ?
C91 C96 H96 120.6 . . ?
C95 C96 H96 120.6 . . ?
C95 C96 C91 118.8(18) . . ?
C92 C91 C90 122.0(18) . . ?
C92 C91 C96 118.0(17) . . ?
C96 C91 C90 119.7(16) . . ?
H26A C26 H26B 107.6 . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C27 C26 C25 114.1(14) . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
N21 C25 C26 114.5(13) . . ?
N21 C25 H25A 108.6 . . ?
N21 C25 H25B 108.6 . . ?
C12A C12 H12A 109.5 . . ?
C12A C12 H12B 109.5 . . ?
C12A C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13A C13 H13A 109.5 . . ?
C13A C13 H13B 109.5 . . ?
C13A C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C33 C34 H34 118.1 . . ?
C35 C34 C33 124(2) . . ?
C35 C34 H34 118.1 . . ?
C37 C36 H36 119.6 . . ?
C37 C36 C35 120.7(18) . . ?
C35 C36 H36 119.6 . . ?
C34 C35 C36 118.1(18) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C14A C15A Ir1 74.5(9) . . ?
C14A C15A C11A 114.3(14) . . ?
C14A C15A C15 124.3(14) . . ?
C11A C15A Ir1 72.6(8) . . ?
C11A C15A C15 121.2(16) . . ?
C15 C15A Ir1 125.5(10) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14A C14 H14A 109.5 . . ?
C14A C14 H14B 109.5 . . ?
C14A C14 H14C 109.5 . . ?
C13A C14A Ir1 68.8(8) . . ?
C15A C14A Ir1 69.2(9) . . ?
C15A C14A C13A 105.4(13) . . ?
C15A C14A C14 130.0(15) . . ?
C14 C14A Ir1 127.5(11) . . ?
C14 C14A C13A 124.6(15) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C11A C11 H11A 109.5 . . ?
C11A C11 H11B 109.5 . . ?
C11A C11 H11C 109.5 . . ?
C12A C11A Ir1 70.2(8) . . ?
C12A C11A C11 126.3(14) . . ?
C15A C11A Ir1 68.9(8) . . ?
C15A C11A C12A 104.3(13) . . ?
C15A C11A C11 128.9(15) . . ?
C11 C11A Ir1 131.0(11) . . ?
C15A C15 H15A 109.5 . . ?
C15A C15 H15B 109.5 . . ?
C15A C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C95 C94 C93 117.7(17) . . ?
C95 C94 C97 124.0(19) . . ?
C93 C94 C97 118(2) . . ?
C96 C95 H95 118.6 . . ?
C94 C95 C96 122.7(19) . . ?
C94 C95 H95 118.6 . . ?
C90 N21 C21 120(2) . . ?
C90 N21 C25 123(2) . . ?
C21 N21 C25 116.9(14) . . ?
C92 C93 C94 119.8(18) . . ?
C92 C93 H93 120.1 . . ?
C94 C93 H93 120.1 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N107 C27 C26 110.5(13) . . ?
N107 C27 H27A 109.6 . . ?
N107 C27 H27B 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
Cl2 C HA 109.3 . . ?
Cl2 C HB 109.3 . . ?
Cl3 C Cl2 111.8(11) . . ?
Cl3 C HA 109.3 . . ?
Cl3 C HB 109.3 . . ?
HA C HB 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N107 C106 C105 2.3(18) . . . . ?
Ir1 N107 C27 C26 -71.5(16) . . . . ?
Ir1 N100 C105 C106 4.9(16) . . . . ?
Ir1 N100 C105 C104 -175.1(12) . . . . ?
Ir1 N100 C101 C102 174.6(12) . . . . ?
Ir1 C12A C13A C13 121.5(17) . . . . ?
Ir1 C12A C13A C14A -62.3(10) . . . . ?
Ir1 C12A C11A C15A 60.9(9) . . . . ?
Ir1 C12A C11A C11 -126.8(16) . . . . ?
Ir1 C13A C14A C15A -59.8(10) . . . . ?
Ir1 C13A C14A C14 121.7(15) . . . . ?
Ir1 C15A C14A C13A 59.5(10) . . . . ?
Ir1 C15A C14A C14 -122.1(17) . . . . ?
Ir1 C15A C11A C12A -61.7(10) . . . . ?
Ir1 C15A C11A C11 126.2(17) . . . . ?
Cl7 C7 C6 C5 -172.2(11) . . . . ?
C8A C8 C7 Cl7 172.6(12) . . . . ?
C8A C8 C7 C6 -1(3) . . . . ?
C8A C4A C5 C6 -3(2) . . . . ?
C8 C8A N1 C2 171.8(15) . . . . ?
C8 C8A C4A C4 -168.6(15) . . . . ?
C8 C8A C4A C5 3(2) . . . . ?
C8 C7 C6 C5 1(2) . . . . ?
N3 C31 C32 C37 -136.2(15) . . . . ?
N3 C31 C32 C33 44.3(19) . . . . ?
N3 C2 N1 C8A 0(2) . . . . ?
N3 C2 C21 C22 -146.7(15) . . . . ?
N3 C2 C21 N21 85.1(18) . . . . ?
N3 C4 C4A C8A -6(2) . . . . ?
N3 C4 C4A C5 -177.3(14) . . . . ?
C31 N3 C2 N1 -165.8(15) . . . . ?
C31 N3 C2 C21 18(2) . . . . ?
C31 N3 C4 O4 -9(2) . . . . ?
C31 N3 C4 C4A 169.6(13) . . . . ?
C31 C32 C33 C34 -177.1(15) . . . . ?
C2 N3 C31 C32 64.5(18) . . . . ?
C2 N3 C4 O4 -179.7(15) . . . . ?
C2 N3 C4 C4A -1(2) . . . . ?
C2 C21 C22 C23 49(2) . . . . ?
C2 C21 C22 C24 169.0(15) . . . . ?
C2 C21 N21 C90 -119(2) . . . . ?
C2 C21 N21 C25 53.6(19) . . . . ?
N1 C8A C8 C7 179.2(15) . . . . ?
N1 C8A C4A C4 11(2) . . . . ?
N1 C8A C4A C5 -177.5(14) . . . . ?
N1 C2 C21 C22 37(2) . . . . ?
N1 C2 C21 N21 -91.3(18) . . . . ?
C4 N3 C31 C32 -106.0(15) . . . . ?
C4 N3 C2 N1 4(2) . . . . ?
C4 N3 C2 C21 -172.0(14) . . . . ?
C4 C4A C5 C6 168.9(15) . . . . ?
O4 C4 C4A C8A 172.5(16) . . . . ?
O4 C4 C4A C5 1(3) . . . . ?
C4A C8A C8 C7 -1(2) . . . . ?
C4A C8A N1 C2 -8(2) . . . . ?
C4A C5 C6 C7 0(2) . . . . ?
C21 C2 N1 C8A 176.4(14) . . . . ?
C22 C21 N21 C90 112(2) . . . . ?
C22 C21 N21 C25 -76(2) . . . . ?
C37 C32 C33 C34 3(2) . . . . ?
C37 C36 C35 C34 1(3) . . . . ?
C32 C37 C36 C35 1(3) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
N100 C105 C106 N107 -5(2) . . . . ?
N100 C105 C104 C103 2(2) . . . . ?
N100 C101 C102 C103 -3(3) . . . . ?
C105 N100 C101 C102 3(2) . . . . ?
C105 C104 C103 C102 -2(3) . . . . ?
C106 N107 C27 C26 106.6(16) . . . . ?
C106 C105 C104 C103 -177.9(15) . . . . ?
C101 N100 C105 C106 177.1(14) . . . . ?
C101 N100 C105 C104 -3(2) . . . . ?
C104 C105 C106 N107 175.2(16) . . . . ?
C104 C103 C102 C101 2(3) . . . . ?
C33 C34 C35 C36 -1(3) . . . . ?
C12A C13A C14A Ir1 62.5(9) . . . . ?
C12A C13A C14A C15A 2.7(16) . . . . ?
C12A C13A C14A C14 -175.8(14) . . . . ?
C13A C12A C11A Ir1 -60.6(10) . . . . ?
C13A C12A C11A C15A 0.3(16) . . . . ?
C13A C12A C11A C11 172.6(15) . . . . ?
C91 C90 N21 C21 -174.4(14) . . . . ?
C91 C90 N21 C25 14(4) . . . . ?
C91 C92 C93 C94 3(3) . . . . ?
C91 C96 C95 C94 0(3) . . . . ?
O90 C90 C91 C92 57(3) . . . . ?
O90 C90 C91 C96 -117(2) . . . . ?
O90 C90 N21 C21 4(4) . . . . ?
O90 C90 N21 C25 -167.6(16) . . . . ?
C26 C25 N21 C90 74(3) . . . . ?
C26 C25 N21 C21 -98.4(17) . . . . ?
C25 C26 C27 N107 -173.0(12) . . . . ?
C12 C12A C13A Ir1 -123.2(14) . . . . ?
C12 C12A C13A C13 -2(2) . . . . ?
C12 C12A C13A C14A 174.5(13) . . . . ?
C12 C12A C11A Ir1 123.3(15) . . . . ?
C12 C12A C11A C15A -175.8(13) . . . . ?
C12 C12A C11A C11 -4(2) . . . . ?
C13 C13A C14A Ir1 -121.0(15) . . . . ?
C13 C13A C14A C15A 179.2(14) . . . . ?
C13 C13A C14A C14 1(2) . . . . ?
C36 C37 C32 C31 177.2(15) . . . . ?
C36 C37 C32 C33 -3(2) . . . . ?
C14A C15A C11A Ir1 63.3(11) . . . . ?
C14A C15A C11A C12A 1.6(17) . . . . ?
C14A C15A C11A C11 -170.4(16) . . . . ?
C11A C12A C13A Ir1 60.5(9) . . . . ?
C11A C12A C13A C13 -178.0(15) . . . . ?
C11A C12A C13A C14A -1.8(16) . . . . ?
C11A C15A C14A Ir1 -62.2(11) . . . . ?
C11A C15A C14A C13A -2.7(17) . . . . ?
C11A C15A C14A C14 175.6(15) . . . . ?
C15 C15A C14A Ir1 122.7(13) . . . . ?
C15 C15A C14A C13A -177.8(13) . . . . ?
C15 C15A C14A C14 1(2) . . . . ?
C15 C15A C11A Ir1 -121.4(13) . . . . ?
C15 C15A C11A C12A 176.9(13) . . . . ?
C15 C15A C11A C11 5(2) . . . . ?
C95 C96 C91 C90 173.1(18) . . . . ?
C95 C96 C91 C92 -1(2) . . . . ?
C95 C94 C93 C92 -4(3) . . . . ?
N21 C90 C91 C92 -125(2) . . . . ?
N21 C90 C91 C96 61(3) . . . . ?
N21 C21 C22 C23 175.2(15) . . . . ?
N21 C21 C22 C24 -64(2) . . . . ?
C93 C92 C91 C90 -174.8(18) . . . . ?
C93 C92 C91 C96 -1(2) . . . . ?
C93 C94 C95 C96 2(3) . . . . ?
C97 C94 C95 C96 180(2) . . . . ?
C97 C94 C93 C92 178(2) . . . . ?
C27 N107 C106 C105 -176.0(13) . . . . ?
C27 C26 C25 N21 162.2(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5877(16)
2 0.4123(16)

# start Validation Reply Form
_vrf_PLAT342_mlx10036            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02488 Ang.
RESPONSE: This compound is metaloorganic and thus contains multiple carbon atoms
in close proximity to heavy iridium centre. This lowers the precision of atom
position / ADP determination and effectively lowers C-C bonds' precision.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/n-pentane'
