# 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 2019

####################################################################### 
# 
# 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_Complex2-Isopropyl
_database_code_depnum_ccdc_archive 'CCDC 1887037'
loop_
_audit_author_name
_audit_author_address
'Bharat Bharat ugale'
;Indian Institute of Technology, Ropar
India
;
_audit_update_record             
;
2018-12-23 deposited with the CCDC.	2019-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Ir-complex
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H45 Cl F6 Ir N2 P'
_chemical_formula_sum            'C35 H45 Cl F6 Ir N2 P'
_chemical_formula_weight         866.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   13.886(5)
_cell_length_b                   16.596(5)
_cell_length_c                   15.351(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 99.856(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3485(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8620
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.3

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      1.6
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.360
_exptl_absorpt_coefficient_mu    4.013
_shelx_estimated_absorpt_T_min   0.221
_shelx_estimated_absorpt_T_max   0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4036
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean 10.233
_diffrn_reflns_number            94258
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.693
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8620
_reflns_number_gt                8257
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep, Pluton, mercury'
_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)+(0.0156P)²+4.3777P] 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         8620
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0460
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.54043(2) 0.32570(2) 0.87584(2) 0.01433(3) Uani 1 1 d . . . . .
Cl1 Cl 0.52799(4) 0.46503(3) 0.83409(4) 0.02658(10) Uani 1 1 d . . . . .
P1 P 0.04390(4) 0.41548(3) 0.75886(3) 0.02168(10) Uani 1 1 d . . . . .
F5 F 0.08144(12) 0.34486(10) 0.70300(11) 0.0416(4) Uani 1 1 d . . . . .
F4 F 0.00607(11) 0.46369(9) 0.66996(9) 0.0364(3) Uani 1 1 d . . . . .
C18 C 0.84882(18) 0.16925(16) 0.77732(19) 0.0358(6) Uani 1 1 d . . . . .
H16A H 0.8917 0.1506 0.8292 0.054 Uiso 1 1 calc R U . . .
H16B H 0.8607 0.1391 0.7269 0.054 Uiso 1 1 calc R U . . .
H16C H 0.8608 0.2254 0.7684 0.054 Uiso 1 1 calc R U . . .
F3 F -0.06047(11) 0.37195(10) 0.75074(11) 0.0432(4) Uani 1 1 d . . . . .
C6 C 0.71941(15) 0.34179(12) 0.80374(14) 0.0202(4) Uani 1 1 d . . . . .
H6 H 0.7624 0.3433 0.7635 0.024 Uiso 1 1 calc R U . . .
F2 F 0.00596(11) 0.48666(9) 0.81499(10) 0.0360(3) Uani 1 1 d . . . . .
C15 C 0.5676(2) 0.43068(15) 0.60502(18) 0.0377(6) Uani 1 1 d . . . . .
H18A H 0.5339 0.4814 0.6024 0.057 Uiso 1 1 calc R U . . .
H18B H 0.6241 0.4326 0.6508 0.057 Uiso 1 1 calc R U . . .
H18C H 0.5877 0.4203 0.5493 0.057 Uiso 1 1 calc R U . . .
F6 F 0.14766(10) 0.45978(10) 0.76702(10) 0.0382(3) Uani 1 1 d . . . . .
C22 C 0.49661(19) 0.30080(16) 1.08131(15) 0.0318(5) Uani 1 1 d . . . . .
H27A H 0.5446 0.2623 1.1076 0.048 Uiso 1 1 calc R U . . .
H27B H 0.5231 0.3542 1.0901 0.048 Uiso 1 1 calc R U . . .
H27C H 0.4395 0.2965 1.1085 0.048 Uiso 1 1 calc R U . . .
F1 F 0.08209(15) 0.36804(10) 0.84782(11) 0.0538(5) Uani 1 1 d . . . . .
C33 C 0.75624(19) 0.31214(17) 0.51007(18) 0.0369(6) Uani 1 1 d . . . . .
H32 H 0.7527 0.2683 0.5471 0.044 Uiso 1 1 calc R U . . .
C17 C 0.72613(18) 0.06874(13) 0.81057(17) 0.0301(5) Uani 1 1 d . . . . .
H15A H 0.7722 0.0530 0.8617 0.045 Uiso 1 1 calc R U . . .
H15B H 0.6609 0.0617 0.8222 0.045 Uiso 1 1 calc R U . . .
H15C H 0.7352 0.0360 0.7611 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4044(2) 0.3658(2) 0.55734(18) 0.0436(7) Uani 1 1 d . . . . .
H17A H 0.3753 0.4182 0.5578 0.065 Uiso 1 1 calc R U . . .
H17B H 0.4187 0.3548 0.4995 0.065 Uiso 1 1 calc R U . . .
H17C H 0.3597 0.3259 0.5722 0.065 Uiso 1 1 calc R U . . .
C35 C 0.8156(2) 0.3750(2) 0.5387(2) 0.0466(7) Uani 1 1 d . . . . .
H33 H 0.8528 0.3743 0.5951 0.056 Uiso 1 1 calc R U . . .
N2 N 0.63391(12) 0.30952(10) 0.78301(11) 0.0160(3) Uani 1 1 d . . . . .
C34 C 0.8205(2) 0.43913(19) 0.4845(3) 0.0568(9) Uani 1 1 d . . . . .
H34 H 0.8617 0.4820 0.5040 0.068 Uiso 1 1 calc R U . . .
C21 C 0.46969(15) 0.28429(12) 0.98464(14) 0.0214(4) Uani 1 1 d . . . . .
C19 C 0.50229(15) 0.21607(12) 0.93848(14) 0.0214(4) Uani 1 1 d . . . . .
N1 N 0.67701(12) 0.36561(10) 0.94286(11) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.61808(14) 0.25895(12) 0.70481(12) 0.0178(4) Uani 1 1 d . . . . .
C4 C 0.83628(16) 0.41044(14) 0.92253(15) 0.0276(4) Uani 1 1 d . . . . .
H5 H 0.8821 0.4171 0.8855 0.033 Uiso 1 1 calc R U . . .
C25 C 0.38939(14) 0.28895(13) 0.83928(14) 0.0213(4) Uani 1 1 d . . . . .
C8 C 0.67096(15) 0.18642(12) 0.70849(13) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.74622(14) 0.37544(12) 0.89150(13) 0.0197(4) Uani 1 1 d . . . . .
C28 C 0.45050(18) 0.15498(14) 0.78095(17) 0.0296(5) Uani 1 1 d . . . . .
H25A H 0.4964 0.1137 0.8037 0.044 Uiso 1 1 calc R U . . .
H25B H 0.3865 0.1319 0.7654 0.044 Uiso 1 1 calc R U . . .
H25C H 0.4695 0.1787 0.7295 0.044 Uiso 1 1 calc R U . . .
C24 C 0.34683(18) 0.40190(14) 0.94414(17) 0.0324(5) Uani 1 1 d . . . . .
H28A H 0.3051 0.4199 0.8913 0.049 Uiso 1 1 calc R U . . .
H28B H 0.3079 0.3893 0.9884 0.049 Uiso 1 1 calc R U . . .
H28C H 0.3925 0.4437 0.9656 0.049 Uiso 1 1 calc R U . . .
C27 C 0.44913(15) 0.21793(12) 0.84954(14) 0.0209(4) Uani 1 1 d . . . . .
C32 C 0.7650(3) 0.44131(18) 0.4004(3) 0.0568(9) Uani 1 1 d . . . . .
H35 H 0.7686 0.4858 0.3643 0.068 Uiso 1 1 calc R U . . .
C10 C 0.59031(19) 0.15933(14) 0.55891(16) 0.0309(5) Uani 1 1 d . . . . .
H10 H 0.5811 0.1259 0.5096 0.037 Uiso 1 1 calc R U . . .
C26 C 0.31704(17) 0.31247(17) 0.75951(17) 0.0339(5) Uani 1 1 d . . . . .
H24A H 0.2872 0.3628 0.7704 0.051 Uiso 1 1 calc R U . . .
H24B H 0.3499 0.3181 0.7097 0.051 Uiso 1 1 calc R U . . .
H24C H 0.2676 0.2716 0.7473 0.051 Uiso 1 1 calc R U . . .
C16 C 0.74224(16) 0.15762(13) 0.78938(14) 0.0230(4) Uani 1 1 d . . . . .
H14 H 0.7314 0.1900 0.8402 0.028 Uiso 1 1 calc R U . . .
C2 C 0.78619(17) 0.42579(14) 1.06210(15) 0.0283(5) Uani 1 1 d . . . . .
H3 H 0.7986 0.4419 1.1210 0.034 Uiso 1 1 calc R U . . .
C20 C 0.56918(19) 0.15072(15) 0.97972(18) 0.0336(5) Uani 1 1 d . . . . .
H26A H 0.5951 0.1648 1.0398 0.050 Uiso 1 1 calc R U . . .
H26B H 0.5335 0.1011 0.9786 0.050 Uiso 1 1 calc R U . . .
H26C H 0.6219 0.1443 0.9472 0.050 Uiso 1 1 calc R U . . .
C12 C 0.55090(15) 0.28264(13) 0.62962(13) 0.0216(4) Uani 1 1 d . . . . .
C9 C 0.65545(18) 0.13772(13) 0.63314(15) 0.0278(5) Uani 1 1 d . . . . .
H9 H 0.6899 0.0897 0.6332 0.033 Uiso 1 1 calc R U . . .
C11 C 0.53846(17) 0.23066(14) 0.55743(14) 0.0281(5) Uani 1 1 d . . . . .
H11 H 0.4942 0.2442 0.5070 0.034 Uiso 1 1 calc R U . . .
C13 C 0.49907(16) 0.36315(14) 0.62514(14) 0.0268(4) Uani 1 1 d . . . . .
H13 H 0.4822 0.3739 0.6835 0.032 Uiso 1 1 calc R U . . .
C30 C 0.7030(2) 0.37629(18) 0.36939(18) 0.0408(6) Uani 1 1 d . . . . .
C3 C 0.85644(16) 0.43529(14) 1.00986(16) 0.0298(5) Uani 1 1 d . . . . .
H4 H 0.9166 0.4581 1.0328 0.036 Uiso 1 1 calc R U . . .
C31 C 0.70069(18) 0.31282(16) 0.42577(18) 0.0332(5) Uani 1 1 d . . . . .
H31 H 0.6608 0.2689 0.4072 0.040 Uiso 1 1 calc R U . . .
C23 C 0.40103(15) 0.32870(12) 0.92411(15) 0.0217(4) Uani 1 1 d . . . . .
C1 C 0.69672(16) 0.39208(13) 1.02646(14) 0.0252(4) Uani 1 1 d . . . . .
H2 H 0.6488 0.3877 1.0618 0.030 Uiso 1 1 calc R U . . .
C29 C 0.6427(3) 0.3754(3) 0.2789(2) 0.0883(16) Uani 1 1 d . . . . .
H29A H 0.6533 0.4244 0.2487 0.132 Uiso 1 1 calc R U . . .
H29B H 0.6613 0.3302 0.2464 0.132 Uiso 1 1 calc R U . . .
H29C H 0.5748 0.3710 0.2836 0.132 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 N2 2.1027(17) . ?
Ir1 N1 2.1039(18) . ?
Ir1 C25 2.164(2) . ?
Ir1 C19 2.166(2) . ?
Ir1 C21 2.188(2) . ?
Ir1 C23 2.188(2) . ?
Ir1 C27 2.189(2) . ?
Ir1 Cl1 2.3979(8) . ?
P1 F1 1.5869(16) . ?
P1 F4 1.5916(15) . ?
P1 F5 1.5917(15) . ?
P1 F6 1.6032(16) . ?
P1 F2 1.6035(15) . ?
P1 F3 1.6050(16) . ?
C18 C16 1.535(3) . ?
C6 N2 1.291(3) . ?
C6 C5 1.447(3) . ?
C15 C13 1.536(3) . ?
C22 C21 1.492(3) . ?
C33 C35 1.356(4) . ?
C33 C31 1.388(4) . ?
C17 C16 1.535(3) . ?
C14 C13 1.532(3) . ?
C35 C34 1.359(5) . ?
N2 C7 1.450(2) . ?
C34 C32 1.386(5) . ?
C21 C23 1.419(3) . ?
C21 C19 1.449(3) . ?
C19 C27 1.437(3) . ?
C19 C20 1.496(3) . ?
N1 C1 1.339(3) . ?
N1 C5 1.353(3) . ?
C7 C8 1.406(3) . ?
C7 C12 1.410(3) . ?
C4 C3 1.385(3) . ?
C4 C5 1.387(3) . ?
C25 C27 1.434(3) . ?
C25 C23 1.444(3) . ?
C25 C26 1.497(3) . ?
C8 C9 1.397(3) . ?
C8 C16 1.526(3) . ?
C28 C27 1.486(3) . ?
C24 C23 1.489(3) . ?
C32 C30 1.411(5) . ?
C10 C9 1.376(4) . ?
C10 C11 1.384(4) . ?
C2 C3 1.374(4) . ?
C2 C1 1.387(3) . ?
C12 C11 1.392(3) . ?
C12 C13 1.514(3) . ?
C30 C31 1.367(4) . ?
C30 C29 1.494(5) . ?

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
N2 Ir1 N1 76.24(7) . . ?
N2 Ir1 C25 118.14(7) . . ?
N1 Ir1 C25 165.50(7) . . ?
N2 Ir1 C19 114.83(7) . . ?
N1 Ir1 C19 108.41(7) . . ?
C25 Ir1 C19 65.07(8) . . ?
N2 Ir1 C21 152.51(7) . . ?
N1 Ir1 C21 102.15(8) . . ?
C25 Ir1 C21 64.39(8) . . ?
C19 Ir1 C21 38.87(7) . . ?
N2 Ir1 C23 156.46(8) . . ?
N1 Ir1 C23 127.07(8) . . ?
C25 Ir1 C23 38.75(8) . . ?
C19 Ir1 C23 64.60(8) . . ?
C21 Ir1 C23 37.82(8) . . ?
N2 Ir1 C27 100.13(7) . . ?
N1 Ir1 C27 142.41(7) . . ?
C25 Ir1 C27 38.47(8) . . ?
C19 Ir1 C27 38.53(8) . . ?
C21 Ir1 C27 64.08(8) . . ?
C23 Ir1 C27 64.11(8) . . ?
N2 Ir1 Cl1 88.08(5) . . ?
N1 Ir1 Cl1 81.07(5) . . ?
C25 Ir1 Cl1 100.38(6) . . ?
C19 Ir1 Cl1 156.49(5) . . ?
C21 Ir1 Cl1 119.06(6) . . ?
C23 Ir1 Cl1 92.36(6) . . ?
C27 Ir1 Cl1 136.51(6) . . ?
F1 P1 F4 179.54(10) . . ?
F1 P1 F5 90.36(10) . . ?
F4 P1 F5 89.92(9) . . ?
F1 P1 F6 89.82(10) . . ?
F4 P1 F6 89.81(9) . . ?
F5 P1 F6 90.40(9) . . ?
F1 P1 F2 89.72(10) . . ?
F4 P1 F2 89.99(9) . . ?
F5 P1 F2 179.90(11) . . ?
F6 P1 F2 89.64(8) . . ?
F1 P1 F3 90.45(10) . . ?
F4 P1 F3 89.92(9) . . ?
F5 P1 F3 90.08(9) . . ?
F6 P1 F3 179.45(9) . . ?
F2 P1 F3 89.88(9) . . ?
N2 C6 C5 117.94(18) . . ?
C35 C33 C31 120.4(3) . . ?
C33 C35 C34 119.7(3) . . ?
C6 N2 C7 116.52(16) . . ?
C6 N2 Ir1 115.35(14) . . ?
C7 N2 Ir1 127.67(12) . . ?
C35 C34 C32 120.8(3) . . ?
C23 C21 C19 108.48(18) . . ?
C23 C21 C22 125.6(2) . . ?
C19 C21 C22 125.7(2) . . ?
C23 C21 Ir1 71.10(12) . . ?
C19 C21 Ir1 69.73(11) . . ?
C22 C21 Ir1 129.24(16) . . ?
C27 C19 C21 107.17(17) . . ?
C27 C19 C20 126.7(2) . . ?
C21 C19 C20 125.7(2) . . ?
C27 C19 Ir1 71.63(11) . . ?
C21 C19 Ir1 71.41(11) . . ?
C20 C19 Ir1 127.99(15) . . ?
C1 N1 C5 118.01(18) . . ?
C1 N1 Ir1 126.22(14) . . ?
C5 N1 Ir1 115.07(13) . . ?
C8 C7 C12 122.64(18) . . ?
C8 C7 N2 117.26(17) . . ?
C12 C7 N2 120.10(18) . . ?
C3 C4 C5 118.6(2) . . ?
C27 C25 C23 107.64(18) . . ?
C27 C25 C26 126.8(2) . . ?
C23 C25 C26 125.1(2) . . ?
C27 C25 Ir1 71.72(11) . . ?
C23 C25 Ir1 71.54(11) . . ?
C26 C25 Ir1 128.59(16) . . ?
C9 C8 C7 117.2(2) . . ?
C9 C8 C16 118.62(19) . . ?
C7 C8 C16 124.21(18) . . ?
N1 C5 C4 122.60(19) . . ?
N1 C5 C6 113.63(17) . . ?
C4 C5 C6 123.67(19) . . ?
C25 C27 C19 108.39(18) . . ?
C25 C27 C28 125.3(2) . . ?
C19 C27 C28 126.3(2) . . ?
C25 C27 Ir1 69.81(11) . . ?
C19 C27 Ir1 69.84(11) . . ?
C28 C27 Ir1 128.89(14) . . ?
C34 C32 C30 120.3(3) . . ?
C9 C10 C11 120.2(2) . . ?
C8 C16 C18 111.52(19) . . ?
C8 C16 C17 112.06(18) . . ?
C18 C16 C17 108.96(19) . . ?
C3 C2 C1 119.6(2) . . ?
C11 C12 C7 117.0(2) . . ?
C11 C12 C13 121.18(19) . . ?
C7 C12 C13 121.75(18) . . ?
C10 C9 C8 121.4(2) . . ?
C10 C11 C12 121.6(2) . . ?
C12 C13 C14 113.7(2) . . ?
C12 C13 C15 110.31(19) . . ?
C14 C13 C15 109.4(2) . . ?
C31 C30 C32 117.1(3) . . ?
C31 C30 C29 120.7(3) . . ?
C32 C30 C29 122.2(3) . . ?
C2 C3 C4 119.0(2) . . ?
C30 C31 C33 121.8(3) . . ?
C21 C23 C25 108.19(18) . . ?
C21 C23 C24 126.6(2) . . ?
C25 C23 C24 125.2(2) . . ?
C21 C23 Ir1 71.07(12) . . ?
C25 C23 Ir1 69.71(11) . . ?
C24 C23 Ir1 126.60(16) . . ?
N1 C1 C2 122.2(2) . . ?

_refine_diff_density_max         0.759
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.077

_shelxl_version_number           2014-3

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

data_Complex3-Chloro
_database_code_depnum_ccdc_archive 'CCDC 1887038'
loop_
_audit_author_name
_audit_author_address
'Bharat Bharat ugale'
;Indian Institute of Technology, Ropar
India
;
_audit_update_record             
;
2018-12-23 deposited with the CCDC.	2019-08-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_Complex3-Chloro     
;
PROBLEM: Large Average Ueq of Residue Including        P1      0.315 Check
RESPONSE: The crystal was very weakly diffracting, after trying several crystals we could this data reflections. Also we tried it to collect at low temperature but it did not help. 
;
_vrf_PLAT601_Complex3-Chloro     
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        239 Ang**3
RESPONSE: The disordered guest solvent molecules have been treated with SQUEEZE  option of PLATON.
;
# Added during the CSD deposition process: Sunday 23 December 2018 12:12 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Ir-Isomer
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H23 Cl3 F6 Ir N2 P'
_chemical_formula_sum            'C22 H23 Cl3 F6 Ir N2 P'
_chemical_formula_weight         758.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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                   18.109(5)
_cell_length_b                   8.601(5)
_cell_length_c                   19.890(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.934(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2964(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7339
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      28.3

_exptl_crystal_description       rectangular
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      1.70
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.880
_shelx_estimated_absorpt_T_min   0.246
_shelx_estimated_absorpt_T_max   0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5190
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean 10.233
_diffrn_reflns_number            39617
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.599
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7339
_reflns_number_gt                6385
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep, Pluton, mercury'
_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)+(0.0969P)²+11.5279P] 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         7339
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.199
_refine_ls_shift/su_mean         0.014

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 0.99380(2) 0.09347(3) 0.76426(2) 0.03620(11) Uani 1 1 d . . . . .
Cl1 Cl 0.93198(12) -0.1429(2) 0.78090(11) 0.0589(5) Uani 1 1 d . . . . .
Cl3 Cl 0.96304(15) 0.3449(3) 0.56991(12) 0.0715(6) Uani 1 1 d . . . . .
Cl2 Cl 0.77225(16) 0.0808(4) 0.7009(2) 0.0928(9) Uani 1 1 d . . . . .
P1 P 1.19709(16) 0.1865(4) 0.59072(14) 0.0798(8) Uani 1 1 d . . . . .
C4 C 1.0246(5) -0.1960(10) 0.5985(4) 0.062(2) Uani 1 1 d . . . . .
H14 H 0.9941 -0.2169 0.5530 0.074 Uiso 1 1 calc R U . . .
C13 C 1.0444(6) 0.3224(9) 0.7909(4) 0.062(2) Uani 1 1 d . . . . .
C12 C 0.7945(5) 0.2280(11) 0.6522(5) 0.0613(19) Uani 1 1 d . . . . .
N1 N 1.0456(3) -0.0553(6) 0.7074(3) 0.0407(11) Uani 1 1 d . . . . .
C17 C 0.9770(5) 0.2044(10) 0.8568(4) 0.0559(18) Uani 1 1 d . . . . .
C2 C 1.1355(5) -0.2446(9) 0.6943(5) 0.0595(19) Uani 1 1 d . . . . .
H12 H 1.1813 -0.2985 0.7139 0.071 Uiso 1 1 calc R U . . .
C9 C 0.8247(7) 0.4650(14) 0.5704(5) 0.083(3) Uani 1 1 d . . . . .
H21 H 0.8354 0.5460 0.5437 0.099 Uiso 1 1 calc R U . . .
C19 C 1.0524(5) 0.1311(9) 0.8738(4) 0.0548(18) Uani 1 1 d . . . . .
C14 C 1.0711(10) 0.4417(14) 0.7488(7) 0.105(5) Uani 1 1 d . . . . .
H3A H 1.1214 0.4143 0.7458 0.158 Uiso 1 1 calc R U . . .
H3B H 1.0356 0.4464 0.7024 0.158 Uiso 1 1 calc R U . . .
H3C H 1.0734 0.5414 0.7710 0.158 Uiso 1 1 calc R U . . .
C18 C 0.9138(8) 0.1627(19) 0.8892(7) 0.111(5) Uani 1 1 d . . . . .
H5A H 0.9307 0.0786 0.9218 0.166 Uiso 1 1 calc R U . . .
H5B H 0.9020 0.2515 0.9135 0.166 Uiso 1 1 calc R U . . .
H5C H 0.8685 0.1316 0.8528 0.166 Uiso 1 1 calc R U . . .
C3 C 1.0937(5) -0.2734(10) 0.6274(5) 0.063(2) Uani 1 1 d . . . . .
H13 H 1.1113 -0.3452 0.6006 0.076 Uiso 1 1 calc R U . . .
C5 C 1.0027(5) -0.0857(8) 0.6403(4) 0.0488(16) Uani 1 1 d . . . . .
C8 C 0.8778(5) 0.3421(11) 0.5923(4) 0.0609(19) Uani 1 1 d . . . . .
C6 C 0.9349(4) 0.0092(9) 0.6162(4) 0.0508(16) Uani 1 1 d . . . . .
H16 H 0.9027 0.0017 0.5703 0.061 Uiso 1 1 calc R U . . .
C1 C 1.1104(4) -0.1344(9) 0.7342(4) 0.0507(15) Uani 1 1 d . . . . .
H11 H 1.1396 -0.1160 0.7804 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7583(6) 0.4645(15) 0.5884(6) 0.086(3) Uani 1 1 d . . . . .
H22 H 0.7230 0.5446 0.5727 0.103 Uiso 1 1 calc R U . . .
C16 C 0.9063(9) 0.4293(13) 0.7811(8) 0.105(5) Uani 1 1 d . . . . .
H4A H 0.9163 0.4998 0.7473 0.158 Uiso 1 1 calc R U . . .
H4B H 0.8606 0.3702 0.7595 0.158 Uiso 1 1 calc R U . . .
H4C H 0.8991 0.4873 0.8200 0.158 Uiso 1 1 calc R U . . .
C11 C 0.7418(5) 0.3500(14) 0.6289(6) 0.080(3) Uani 1 1 d . . . . .
H20 H 0.6960 0.3524 0.6410 0.095 Uiso 1 1 calc R U . . .
C21 C 1.0947(4) 0.2059(10) 0.8345(4) 0.0579(19) Uani 1 1 d . . . . .
C7 C 0.8628(4) 0.2229(9) 0.6345(4) 0.0508(16) Uani 1 1 d . . . . .
N2 N 0.9205(3) 0.1046(6) 0.6603(3) 0.0431(12) Uani 1 1 d . . . . .
C15 C 0.9745(5) 0.3197(9) 0.8074(4) 0.0584(19) Uani 1 1 d . . . . .
F1 F 1.178(2) 0.038(3) 0.5598(11) 0.40(2) Uani 1 1 d . . . . .
F5 F 1.2102(13) 0.2121(19) 0.5169(8) 0.240(8) Uani 1 1 d . . . . .
F6 F 1.180(2) 0.148(2) 0.6555(10) 0.39(2) Uani 1 1 d . . . . .
C20 C 1.0812(9) 0.0073(14) 0.9277(5) 0.109(5) Uani 1 1 d . . . . .
H1A H 1.0404 -0.0237 0.9467 0.163 Uiso 1 1 calc R U . . .
H1B H 1.0980 -0.0807 0.9063 0.163 Uiso 1 1 calc R U . . .
H1C H 1.1237 0.0469 0.9648 0.163 Uiso 1 1 calc R U . . .
C22 C 1.1762(6) 0.1797(19) 0.8363(8) 0.114(5) Uani 1 1 d . . . . .
H2A H 1.1894 0.2481 0.8035 0.170 Uiso 1 1 calc R U . . .
H2B H 1.2093 0.2002 0.8828 0.170 Uiso 1 1 calc R U . . .
H2C H 1.1827 0.0738 0.8239 0.170 Uiso 1 1 calc R U . . .
F3 F 1.1194(8) 0.245(5) 0.5526(12) 0.41(2) Uani 1 1 d . . . . .
F8 F 1.1947(15) 0.3482(15) 0.6130(15) 0.305(13) Uani 1 1 d . . . . .
F7 F 1.2758(10) 0.226(4) 0.6131(15) 0.388(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.101(6) . ?
Ir1 N2 2.110(6) . ?
Ir1 C19 2.152(7) . ?
Ir1 C13 2.171(7) . ?
Ir1 C17 2.172(7) . ?
Ir1 C21 2.176(7) . ?
Ir1 C15 2.196(7) . ?
Ir1 Cl1 2.390(2) . ?
Cl3 C8 1.727(9) . ?
Cl2 C12 1.712(10) . ?
P1 F7 1.406(13) . ?
P1 F6 1.447(12) . ?
P1 F1 1.414(16) . ?
P1 F3 1.477(15) . ?
P1 F8 1.464(13) . ?
P1 F5 1.571(13) . ?
C4 C3 1.385(13) . ?
C4 C5 1.393(10) . ?
C13 C15 1.398(13) . ?
C13 C21 1.457(13) . ?
C13 C14 1.492(12) . ?
C12 C7 1.381(11) . ?
C12 C11 1.404(13) . ?
N1 C1 1.326(9) . ?
N1 C5 1.361(10) . ?
C17 C15 1.387(12) . ?
C17 C19 1.452(12) . ?
C17 C18 1.511(12) . ?
C2 C3 1.349(13) . ?
C2 C1 1.396(11) . ?
C9 C10 1.351(16) . ?
C9 C8 1.409(13) . ?
C19 C21 1.400(12) . ?
C19 C20 1.493(12) . ?
C5 C6 1.436(11) . ?
C8 C7 1.401(12) . ?
C6 N2 1.283(9) . ?
C10 C11 1.360(17) . ?
C16 C15 1.519(13) . ?
C21 C22 1.483(13) . ?
C7 N2 1.441(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 75.7(2) . . ?
N1 Ir1 C19 118.1(3) . . ?
N2 Ir1 C19 165.9(3) . . ?
N1 Ir1 C13 117.4(3) . . ?
N2 Ir1 C13 107.4(3) . . ?
C19 Ir1 C13 64.4(3) . . ?
N1 Ir1 C17 156.7(3) . . ?
N2 Ir1 C17 127.4(3) . . ?
C19 Ir1 C17 39.2(3) . . ?
C13 Ir1 C17 63.1(3) . . ?
N1 Ir1 C21 101.1(3) . . ?
N2 Ir1 C21 141.3(3) . . ?
C19 Ir1 C21 37.7(3) . . ?
C13 Ir1 C21 39.2(3) . . ?
C17 Ir1 C21 63.9(3) . . ?
N1 Ir1 C15 153.8(3) . . ?
N2 Ir1 C15 102.5(3) . . ?
C19 Ir1 C15 63.8(3) . . ?
C13 Ir1 C15 37.3(3) . . ?
C17 Ir1 C15 37.0(3) . . ?
C21 Ir1 C15 63.6(3) . . ?
N1 Ir1 Cl1 81.77(16) . . ?
N2 Ir1 Cl1 89.30(17) . . ?
C19 Ir1 Cl1 95.8(2) . . ?
C13 Ir1 Cl1 156.8(2) . . ?
C17 Ir1 Cl1 94.0(2) . . ?
C21 Ir1 Cl1 128.9(3) . . ?
C15 Ir1 Cl1 124.4(3) . . ?
F7 P1 F6 103.3(18) . . ?
F7 P1 F1 117.3(19) . . ?
F6 P1 F1 95.1(10) . . ?
F7 P1 F3 144(2) . . ?
F6 P1 F3 96.9(18) . . ?
F1 P1 F3 90.1(19) . . ?
F7 P1 F8 77.8(13) . . ?
F6 P1 F8 85.3(12) . . ?
F1 P1 F8 164.1(19) . . ?
F3 P1 F8 74.1(15) . . ?
F7 P1 F5 81.1(14) . . ?
F6 P1 F5 173.7(12) . . ?
F1 P1 F5 78.8(10) . . ?
F3 P1 F5 81.6(12) . . ?
F8 P1 F5 100.2(12) . . ?
C3 C4 C5 117.4(8) . . ?
C15 C13 C21 107.5(7) . . ?
C15 C13 C14 127.3(11) . . ?
C21 C13 C14 124.0(10) . . ?
C15 C13 Ir1 72.3(4) . . ?
C21 C13 Ir1 70.6(4) . . ?
C14 C13 Ir1 132.0(7) . . ?
C7 C12 C11 120.8(9) . . ?
C7 C12 Cl2 119.8(7) . . ?
C11 C12 Cl2 119.3(8) . . ?
C1 N1 C5 118.8(6) . . ?
C1 N1 Ir1 125.3(5) . . ?
C5 N1 Ir1 115.4(5) . . ?
C15 C17 C19 108.1(7) . . ?
C15 C17 C18 126.7(10) . . ?
C19 C17 C18 125.2(10) . . ?
C15 C17 Ir1 72.4(4) . . ?
C19 C17 Ir1 69.6(4) . . ?
C18 C17 Ir1 124.6(6) . . ?
C3 C2 C1 120.3(8) . . ?
C10 C9 C8 119.7(10) . . ?
C21 C19 C17 107.5(7) . . ?
C21 C19 C20 126.6(10) . . ?
C17 C19 C20 125.8(10) . . ?
C21 C19 Ir1 72.1(4) . . ?
C17 C19 Ir1 71.1(4) . . ?
C20 C19 Ir1 125.9(6) . . ?
C2 C3 C4 120.0(7) . . ?
N1 C5 C4 122.4(7) . . ?
N1 C5 C6 114.0(6) . . ?
C4 C5 C6 123.5(7) . . ?
C7 C8 C9 120.0(9) . . ?
C7 C8 Cl3 120.6(6) . . ?
C9 C8 Cl3 119.4(8) . . ?
N2 C6 C5 117.4(6) . . ?
N1 C1 C2 121.1(8) . . ?
C9 C10 C11 121.7(9) . . ?
C10 C11 C12 119.5(10) . . ?
C19 C21 C13 107.4(7) . . ?
C19 C21 C22 128.2(10) . . ?
C13 C21 C22 124.3(10) . . ?
C19 C21 Ir1 70.2(4) . . ?
C13 C21 Ir1 70.2(4) . . ?
C22 C21 Ir1 126.3(7) . . ?
C12 C7 C8 118.3(7) . . ?
C12 C7 N2 122.8(7) . . ?
C8 C7 N2 118.9(7) . . ?
C6 N2 C7 118.7(6) . . ?
C6 N2 Ir1 116.5(5) . . ?
C7 N2 Ir1 124.4(5) . . ?
C17 C15 C13 109.4(7) . . ?
C17 C15 C16 122.9(11) . . ?
C13 C15 C16 127.6(11) . . ?
C17 C15 Ir1 70.5(4) . . ?
C13 C15 Ir1 70.4(4) . . ?
C16 C15 Ir1 128.4(6) . . ?

_refine_diff_density_max         3.410
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.195

_shelxl_version_number           2014-3

