# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_190417f
_audit_block_doi                 10.5517/ccdc.csd.cc244zmx
_database_code_depnum_ccdc_archive 'CCDC 1970999'
loop_
_audit_author_name
_audit_author_address
ABC
;qufu normal university
China
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 Cl Ir N O3'
_chemical_formula_weight         641.15

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2136(8)
_cell_length_b                   9.9605(9)
_cell_length_c                   15.7811(12)
_cell_angle_alpha                76.150(2)
_cell_angle_beta                 79.874(3)
_cell_angle_gamma                71.8540(10)
_cell_volume                     1184.00(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3338
_cell_measurement_theta_min      2.332
_cell_measurement_theta_max      26.528

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    5.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2368
_exptl_absorpt_correction_T_max  0.5956
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5871
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4085
_reflns_number_gt                3518
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0877P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4085
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.69646(4) 0.81752(3) 0.68185(2) 0.03244(16) Uani 1 1 d . . .
Cl1 Cl 0.4245(3) 0.9961(3) 0.70511(16) 0.0449(6) Uani 1 1 d . . .
N1 N 0.6445(10) 0.7129(8) 0.8116(5) 0.0374(17) Uani 1 1 d . . .
O1 O 0.5464(9) 0.7137(7) 0.6440(4) 0.0452(17) Uani 1 1 d . . .
O2 O 0.6899(9) 1.0768(7) 0.9487(5) 0.0488(17) Uani 1 1 d . . .
O3 O 0.7038(12) 1.2552(9) 1.0047(6) 0.069(2) Uani 1 1 d . . .
C1 C 0.5804(13) 0.6040(10) 0.8325(6) 0.039(2) Uani 1 1 d . . .
H1 H 0.5617 0.5672 0.8922 0.046 Uiso 1 1 calc R . .
C2 C 0.5355(12) 0.5346(10) 0.7750(6) 0.039(2) Uani 1 1 d . . .
C3 C 0.5281(11) 0.5880(10) 0.6851(7) 0.037(2) Uani 1 1 d . . .
C4 C 0.4842(14) 0.5056(12) 0.6350(8) 0.051(3) Uani 1 1 d . . .
H4 H 0.4765 0.5399 0.5752 0.062 Uiso 1 1 calc R . .
C5 C 0.4535(16) 0.3780(12) 0.6735(9) 0.060(3) Uani 1 1 d . . .
H5 H 0.4246 0.3262 0.6395 0.073 Uiso 1 1 calc R . .
C6 C 0.4640(17) 0.3220(11) 0.7624(10) 0.065(4) Uani 1 1 d . . .
H6 H 0.4458 0.2327 0.7875 0.078 Uiso 1 1 calc R . .
C7 C 0.5021(15) 0.4015(11) 0.8124(8) 0.054(3) Uani 1 1 d . . .
H7 H 0.5058 0.3664 0.8724 0.065 Uiso 1 1 calc R . .
C8 C 0.6648(12) 0.8966(10) 0.8839(6) 0.037(2) Uani 1 1 d . . .
H8 H 0.6092 0.9680 0.8401 0.044 Uiso 1 1 calc R . .
C9 C 0.6945(12) 0.7513(10) 0.8832(6) 0.040(2) Uani 1 1 d . . .
C10 C 0.7773(13) 0.6472(12) 0.9469(7) 0.049(2) Uani 1 1 d . . .
H10 H 0.8002 0.5506 0.9445 0.059 Uiso 1 1 calc R . .
C11 C 0.8278(14) 0.6846(11) 1.0152(7) 0.050(3) Uani 1 1 d . . .
H11 H 0.8797 0.6123 1.0597 0.060 Uiso 1 1 calc R . .
C12 C 0.8026(12) 0.8278(11) 1.0189(6) 0.040(2) Uani 1 1 d . . .
C13 C 0.7205(12) 0.9321(10) 0.9517(6) 0.038(2) Uani 1 1 d . . .
C14 C 0.7368(15) 1.1259(13) 1.0137(8) 0.055(3) Uani 1 1 d . . .
C15 C 0.8164(15) 1.0192(13) 1.0834(7) 0.053(3) Uani 1 1 d . . .
H15 H 0.8434 1.0504 1.1288 0.063 Uiso 1 1 calc R . .
C16 C 0.8547(14) 0.8774(13) 1.0881(7) 0.050(3) Uani 1 1 d . . .
C17 C 0.9442(19) 0.7683(15) 1.1601(8) 0.071(4) Uani 1 1 d . . .
H17A H 0.9739 0.8163 1.1986 0.106 Uiso 1 1 calc R . .
H17B H 1.0471 0.7062 1.1356 0.106 Uiso 1 1 calc R . .
H17C H 0.8693 0.7121 1.1926 0.106 Uiso 1 1 calc R . .
C18 C 0.9700(11) 0.7897(12) 0.6842(6) 0.042(2) Uani 1 1 d . . .
C19 C 0.9394(13) 0.7137(12) 0.6237(7) 0.050(3) Uani 1 1 d . . .
C20 C 0.8485(13) 0.8166(11) 0.5547(6) 0.045(2) Uani 1 1 d . . .
C21 C 0.8096(14) 0.9534(11) 0.5752(7) 0.046(2) Uani 1 1 d . . .
C22 C 0.8806(12) 0.9392(11) 0.6561(7) 0.044(2) Uani 1 1 d . . .
C23 C 1.0729(14) 0.7285(15) 0.7595(8) 0.067(4) Uani 1 1 d . . .
H23A H 1.0879 0.6265 0.7757 0.100 Uiso 1 1 calc R . .
H23B H 1.0140 0.7728 0.8084 0.100 Uiso 1 1 calc R . .
H23C H 1.1836 0.7464 0.7435 0.100 Uiso 1 1 calc R . .
C24 C 1.0136(17) 0.5523(13) 0.6266(10) 0.077(4) Uani 1 1 d . . .
H24A H 1.1176 0.5349 0.5870 0.116 Uiso 1 1 calc R . .
H24B H 0.9312 0.5164 0.6093 0.116 Uiso 1 1 calc R . .
H24C H 1.0386 0.5038 0.6851 0.116 Uiso 1 1 calc R . .
C25 C 0.7985(16) 0.7751(13) 0.4801(7) 0.058(3) Uani 1 1 d . . .
H25A H 0.7326 0.7073 0.5027 0.087 Uiso 1 1 calc R . .
H25B H 0.9004 0.7321 0.4448 0.087 Uiso 1 1 calc R . .
H25C H 0.7303 0.8594 0.4448 0.087 Uiso 1 1 calc R . .
C26 C 0.7163(15) 1.0915(12) 0.5194(8) 0.061(3) Uani 1 1 d . . .
H26A H 0.7986 1.1333 0.4799 0.091 Uiso 1 1 calc R . .
H26B H 0.6491 1.1574 0.5564 0.091 Uiso 1 1 calc R . .
H26C H 0.6417 1.0720 0.4863 0.091 Uiso 1 1 calc R . .
C27 C 0.8868(19) 1.0610(15) 0.6952(10) 0.075(4) Uani 1 1 d . . .
H27A H 0.9957 1.0814 0.6760 0.113 Uiso 1 1 calc R . .
H27B H 0.8731 1.0342 0.7581 0.113 Uiso 1 1 calc R . .
H27C H 0.7954 1.1453 0.6765 0.113 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.072(6) . ?
Ir1 N1 2.100(8) . ?
Ir1 C19 2.102(9) . ?
Ir1 C22 2.148(9) . ?
Ir1 C21 2.161(10) . ?
Ir1 C20 2.169(10) . ?
Ir1 C18 2.182(8) . ?
Ir1 Cl1 2.416(2) . ?
N1 C1 1.298(12) . ?
N1 C9 1.436(11) . ?
O1 C3 1.306(11) . ?
O2 C13 1.374(11) . ?
O2 C14 1.392(12) . ?
O3 C14 1.209(14) . ?
C1 C2 1.419(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.396(14) . ?
C2 C7 1.406(14) . ?
C3 C4 1.422(13) . ?
C4 C5 1.351(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(15) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.391(12) . ?
C8 C9 1.393(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.360(14) . ?
C10 C11 1.386(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(13) . ?
C12 C16 1.474(13) . ?
C14 C15 1.424(16) . ?
C15 C16 1.334(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.489(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C22 1.439(14) . ?
C18 C19 1.447(14) . ?
C18 C23 1.478(13) . ?
C19 C20 1.438(14) . ?
C19 C24 1.525(15) . ?
C20 C21 1.403(14) . ?
C20 C25 1.495(14) . ?
C21 C22 1.454(14) . ?
C21 C26 1.501(14) . ?
C22 C27 1.504(14) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
O1 Ir1 N1 87.9(3) . . ?
O1 Ir1 C19 99.6(4) . . ?
N1 Ir1 C19 112.0(4) . . ?
O1 Ir1 C22 153.2(4) . . ?
N1 Ir1 C22 118.1(4) . . ?
C19 Ir1 C22 65.8(4) . . ?
O1 Ir1 C21 114.7(3) . . ?
N1 Ir1 C21 157.4(4) . . ?
C19 Ir1 C21 65.0(4) . . ?
C22 Ir1 C21 39.4(4) . . ?
O1 Ir1 C20 89.1(3) . . ?
N1 Ir1 C20 149.9(4) . . ?
C19 Ir1 C20 39.3(4) . . ?
C22 Ir1 C20 65.2(4) . . ?
C21 Ir1 C20 37.8(4) . . ?
O1 Ir1 C18 137.5(3) . . ?
N1 Ir1 C18 97.9(3) . . ?
C19 Ir1 C18 39.4(4) . . ?
C22 Ir1 C18 38.8(4) . . ?
C21 Ir1 C18 65.1(4) . . ?
C20 Ir1 C18 65.4(4) . . ?
O1 Ir1 Cl1 83.8(2) . . ?
N1 Ir1 Cl1 86.7(2) . . ?
C19 Ir1 Cl1 161.0(3) . . ?
C22 Ir1 Cl1 103.2(3) . . ?
C21 Ir1 Cl1 96.5(3) . . ?
C20 Ir1 Cl1 122.7(3) . . ?
C18 Ir1 Cl1 138.3(3) . . ?
C1 N1 C9 115.6(8) . . ?
C1 N1 Ir1 123.8(7) . . ?
C9 N1 Ir1 120.4(6) . . ?
C3 O1 Ir1 124.1(6) . . ?
C13 O2 C14 121.3(8) . . ?
N1 C1 C2 127.7(9) . . ?
N1 C1 H1 116.1 . . ?
C2 C1 H1 116.1 . . ?
C3 C2 C7 119.3(9) . . ?
C3 C2 C1 124.2(9) . . ?
C7 C2 C1 116.5(9) . . ?
O1 C3 C2 124.8(9) . . ?
O1 C3 C4 116.8(9) . . ?
C2 C3 C4 118.2(9) . . ?
C5 C4 C3 120.6(11) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.8(11) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 118.5(10) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C2 121.5(11) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C13 C8 C9 118.2(9) . . ?
C13 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 120.7(9) . . ?
C10 C9 N1 120.3(9) . . ?
C8 C9 N1 118.9(8) . . ?
C9 C10 C11 120.2(10) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 121.5(9) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 116.9(8) . . ?
C11 C12 C16 125.2(9) . . ?
C13 C12 C16 117.9(9) . . ?
O2 C13 C8 115.9(8) . . ?
O2 C13 C12 121.7(8) . . ?
C8 C13 C12 122.4(9) . . ?
O3 C14 O2 115.8(11) . . ?
O3 C14 C15 127.4(11) . . ?
O2 C14 C15 116.8(10) . . ?
C16 C15 C14 124.5(10) . . ?
C16 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C15 C16 C12 117.8(10) . . ?
C15 C16 C17 123.2(10) . . ?
C12 C16 C17 119.0(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C19 106.2(8) . . ?
C22 C18 C23 126.1(10) . . ?
C19 C18 C23 127.7(10) . . ?
C22 C18 Ir1 69.3(5) . . ?
C19 C18 Ir1 67.3(5) . . ?
C23 C18 Ir1 128.4(7) . . ?
C20 C19 C18 109.2(9) . . ?
C20 C19 C24 125.5(10) . . ?
C18 C19 C24 124.8(10) . . ?
C20 C19 Ir1 72.9(5) . . ?
C18 C19 Ir1 73.3(5) . . ?
C24 C19 Ir1 126.4(9) . . ?
C21 C20 C19 107.5(9) . . ?
C21 C20 C25 129.0(10) . . ?
C19 C20 C25 123.4(10) . . ?
C21 C20 Ir1 70.8(6) . . ?
C19 C20 Ir1 67.8(5) . . ?
C25 C20 Ir1 123.3(8) . . ?
C20 C21 C22 109.0(9) . . ?
C20 C21 C26 124.6(10) . . ?
C22 C21 C26 126.3(10) . . ?
C20 C21 Ir1 71.4(6) . . ?
C22 C21 Ir1 69.8(5) . . ?
C26 C21 Ir1 126.9(8) . . ?
C18 C22 C21 107.9(8) . . ?
C18 C22 C27 125.3(11) . . ?
C21 C22 C27 126.1(11) . . ?
C18 C22 Ir1 71.9(5) . . ?
C21 C22 Ir1 70.8(5) . . ?
C27 C22 Ir1 130.7(8) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
O1 Ir1 N1 C1 14.7(8) . . . . ?
C19 Ir1 N1 C1 -84.8(8) . . . . ?
C22 Ir1 N1 C1 -158.2(7) . . . . ?
C21 Ir1 N1 C1 -162.4(9) . . . . ?
C20 Ir1 N1 C1 -69.8(11) . . . . ?
C18 Ir1 N1 C1 -123.1(8) . . . . ?
Cl1 Ir1 N1 C1 98.6(8) . . . . ?
O1 Ir1 N1 C9 -171.3(7) . . . . ?
C19 Ir1 N1 C9 89.2(7) . . . . ?
C22 Ir1 N1 C9 15.9(8) . . . . ?
C21 Ir1 N1 C9 11.7(13) . . . . ?
C20 Ir1 N1 C9 104.2(9) . . . . ?
C18 Ir1 N1 C9 51.0(7) . . . . ?
Cl1 Ir1 N1 C9 -87.4(6) . . . . ?
N1 Ir1 O1 C3 -29.4(8) . . . . ?
C19 Ir1 O1 C3 82.5(8) . . . . ?
C22 Ir1 O1 C3 136.5(9) . . . . ?
C21 Ir1 O1 C3 149.3(8) . . . . ?
C20 Ir1 O1 C3 120.6(8) . . . . ?
C18 Ir1 O1 C3 69.9(9) . . . . ?
Cl1 Ir1 O1 C3 -116.4(8) . . . . ?
C9 N1 C1 C2 -173.6(9) . . . . ?
Ir1 N1 C1 C2 0.7(14) . . . . ?
N1 C1 C2 C3 -10.7(16) . . . . ?
N1 C1 C2 C7 167.3(10) . . . . ?
Ir1 O1 C3 C2 30.2(13) . . . . ?
Ir1 O1 C3 C4 -154.9(7) . . . . ?
C7 C2 C3 O1 175.7(9) . . . . ?
C1 C2 C3 O1 -6.3(15) . . . . ?
C7 C2 C3 C4 0.9(14) . . . . ?
C1 C2 C3 C4 178.9(9) . . . . ?
O1 C3 C4 C5 -176.3(10) . . . . ?
C2 C3 C4 C5 -1.1(15) . . . . ?
C3 C4 C5 C6 -0.3(18) . . . . ?
C4 C5 C6 C7 1.8(19) . . . . ?
C5 C6 C7 C2 -2.1(18) . . . . ?
C3 C2 C7 C6 0.7(16) . . . . ?
C1 C2 C7 C6 -177.4(10) . . . . ?
C13 C8 C9 C10 -0.6(15) . . . . ?
C13 C8 C9 N1 -177.3(8) . . . . ?
C1 N1 C9 C10 41.7(13) . . . . ?
Ir1 N1 C9 C10 -132.8(9) . . . . ?
C1 N1 C9 C8 -141.6(9) . . . . ?
Ir1 N1 C9 C8 43.9(11) . . . . ?
C8 C9 C10 C11 2.4(16) . . . . ?
N1 C9 C10 C11 179.0(9) . . . . ?
C9 C10 C11 C12 -2.8(17) . . . . ?
C10 C11 C12 C13 1.4(15) . . . . ?
C10 C11 C12 C16 -178.9(10) . . . . ?
C14 O2 C13 C8 178.8(9) . . . . ?
C14 O2 C13 C12 -1.2(14) . . . . ?
C9 C8 C13 O2 179.2(9) . . . . ?
C9 C8 C13 C12 -0.8(14) . . . . ?
C11 C12 C13 O2 -179.7(9) . . . . ?
C16 C12 C13 O2 0.6(14) . . . . ?
C11 C12 C13 C8 0.3(14) . . . . ?
C16 C12 C13 C8 -179.4(9) . . . . ?
C13 O2 C14 O3 -180.0(10) . . . . ?
C13 O2 C14 C15 -0.5(14) . . . . ?
O3 C14 C15 C16 -177.6(12) . . . . ?
O2 C14 C15 C16 3.0(17) . . . . ?
C14 C15 C16 C12 -3.5(17) . . . . ?
C14 C15 C16 C17 177.5(12) . . . . ?
C11 C12 C16 C15 -178.0(11) . . . . ?
C13 C12 C16 C15 1.7(14) . . . . ?
C11 C12 C16 C17 1.0(16) . . . . ?
C13 C12 C16 C17 -179.4(10) . . . . ?
O1 Ir1 C18 C22 138.6(6) . . . . ?
N1 Ir1 C18 C22 -125.9(6) . . . . ?
C19 Ir1 C18 C22 118.7(9) . . . . ?
C21 Ir1 C18 C22 38.5(6) . . . . ?
C20 Ir1 C18 C22 80.3(6) . . . . ?
Cl1 Ir1 C18 C22 -32.0(7) . . . . ?
O1 Ir1 C18 C19 19.9(8) . . . . ?
N1 Ir1 C18 C19 115.3(6) . . . . ?
C22 Ir1 C18 C19 -118.7(9) . . . . ?
C21 Ir1 C18 C19 -80.2(7) . . . . ?
C20 Ir1 C18 C19 -38.4(6) . . . . ?
Cl1 Ir1 C18 C19 -150.7(5) . . . . ?
O1 Ir1 C18 C23 -101.0(10) . . . . ?
N1 Ir1 C18 C23 -5.6(11) . . . . ?
C19 Ir1 C18 C23 -120.9(13) . . . . ?
C22 Ir1 C18 C23 120.3(13) . . . . ?
C21 Ir1 C18 C23 158.9(11) . . . . ?
C20 Ir1 C18 C23 -159.3(11) . . . . ?
Cl1 Ir1 C18 C23 88.3(11) . . . . ?
C22 C18 C19 C20 5.9(11) . . . . ?
C23 C18 C19 C20 -173.6(10) . . . . ?
Ir1 C18 C19 C20 64.5(7) . . . . ?
C22 C18 C19 C24 178.3(11) . . . . ?
C23 C18 C19 C24 -1.2(18) . . . . ?
Ir1 C18 C19 C24 -123.1(12) . . . . ?
C22 C18 C19 Ir1 -58.7(7) . . . . ?
C23 C18 C19 Ir1 121.8(10) . . . . ?
O1 Ir1 C19 C20 76.6(6) . . . . ?
N1 Ir1 C19 C20 168.2(6) . . . . ?
C22 Ir1 C19 C20 -79.8(7) . . . . ?
C21 Ir1 C19 C20 -36.2(6) . . . . ?
C18 Ir1 C19 C20 -116.9(9) . . . . ?
Cl1 Ir1 C19 C20 -22.2(13) . . . . ?
O1 Ir1 C19 C18 -166.5(6) . . . . ?
N1 Ir1 C19 C18 -75.0(7) . . . . ?
C22 Ir1 C19 C18 37.1(6) . . . . ?
C21 Ir1 C19 C18 80.6(7) . . . . ?
C20 Ir1 C19 C18 116.9(9) . . . . ?
Cl1 Ir1 C19 C18 94.7(10) . . . . ?
O1 Ir1 C19 C24 -45.3(10) . . . . ?
N1 Ir1 C19 C24 46.3(11) . . . . ?
C22 Ir1 C19 C24 158.3(11) . . . . ?
C21 Ir1 C19 C24 -158.1(11) . . . . ?
C20 Ir1 C19 C24 -121.9(12) . . . . ?
C18 Ir1 C19 C24 121.2(12) . . . . ?
Cl1 Ir1 C19 C24 -144.1(9) . . . . ?
C18 C19 C20 C21 -4.8(12) . . . . ?
C24 C19 C20 C21 -177.2(11) . . . . ?
Ir1 C19 C20 C21 59.9(8) . . . . ?
C18 C19 C20 C25 179.0(9) . . . . ?
C24 C19 C20 C25 6.6(18) . . . . ?
Ir1 C19 C20 C25 -116.2(10) . . . . ?
C18 C19 C20 Ir1 -64.8(7) . . . . ?
C24 C19 C20 Ir1 122.9(12) . . . . ?
O1 Ir1 C20 C21 134.6(6) . . . . ?
N1 Ir1 C20 C21 -141.3(7) . . . . ?
C19 Ir1 C20 C21 -119.0(9) . . . . ?
C22 Ir1 C20 C21 -37.6(6) . . . . ?
C18 Ir1 C20 C21 -80.5(7) . . . . ?
Cl1 Ir1 C20 C21 52.5(7) . . . . ?
O1 Ir1 C20 C19 -106.4(6) . . . . ?
N1 Ir1 C20 C19 -22.3(10) . . . . ?
C22 Ir1 C20 C19 81.4(7) . . . . ?
C21 Ir1 C20 C19 119.0(9) . . . . ?
C18 Ir1 C20 C19 38.5(6) . . . . ?
Cl1 Ir1 C20 C19 171.6(5) . . . . ?
O1 Ir1 C20 C25 9.9(9) . . . . ?
N1 Ir1 C20 C25 94.1(11) . . . . ?
C19 Ir1 C20 C25 116.3(11) . . . . ?
C22 Ir1 C20 C25 -162.2(10) . . . . ?
C21 Ir1 C20 C25 -124.6(12) . . . . ?
C18 Ir1 C20 C25 154.9(10) . . . . ?
Cl1 Ir1 C20 C25 -72.1(9) . . . . ?
C19 C20 C21 C22 1.9(12) . . . . ?
C25 C20 C21 C22 177.7(10) . . . . ?
Ir1 C20 C21 C22 59.9(7) . . . . ?
C19 C20 C21 C26 179.4(10) . . . . ?
C25 C20 C21 C26 -4.7(18) . . . . ?
Ir1 C20 C21 C26 -122.5(11) . . . . ?
C19 C20 C21 Ir1 -58.1(7) . . . . ?
C25 C20 C21 Ir1 117.8(11) . . . . ?
O1 Ir1 C21 C20 -51.6(7) . . . . ?
N1 Ir1 C21 C20 125.1(9) . . . . ?
C19 Ir1 C21 C20 37.7(6) . . . . ?
C22 Ir1 C21 C20 119.3(9) . . . . ?
C18 Ir1 C21 C20 81.4(7) . . . . ?
Cl1 Ir1 C21 C20 -137.7(6) . . . . ?
O1 Ir1 C21 C22 -170.9(5) . . . . ?
N1 Ir1 C21 C22 5.8(12) . . . . ?
C19 Ir1 C21 C22 -81.6(6) . . . . ?
C20 Ir1 C21 C22 -119.3(9) . . . . ?
C18 Ir1 C21 C22 -38.0(6) . . . . ?
Cl1 Ir1 C21 C22 103.0(5) . . . . ?
O1 Ir1 C21 C26 68.2(11) . . . . ?
N1 Ir1 C21 C26 -115.1(11) . . . . ?
C19 Ir1 C21 C26 157.5(11) . . . . ?
C22 Ir1 C21 C26 -120.9(13) . . . . ?
C20 Ir1 C21 C26 119.8(13) . . . . ?
C18 Ir1 C21 C26 -158.8(11) . . . . ?
Cl1 Ir1 C21 C26 -17.9(10) . . . . ?
C19 C18 C22 C21 -4.6(11) . . . . ?
C23 C18 C22 C21 174.9(10) . . . . ?
Ir1 C18 C22 C21 -62.0(7) . . . . ?
C19 C18 C22 C27 -175.1(10) . . . . ?
C23 C18 C22 C27 4.4(16) . . . . ?
Ir1 C18 C22 C27 127.5(11) . . . . ?
C19 C18 C22 Ir1 57.4(7) . . . . ?
C23 C18 C22 Ir1 -123.1(10) . . . . ?
C20 C21 C22 C18 1.8(12) . . . . ?
C26 C21 C22 C18 -175.7(10) . . . . ?
Ir1 C21 C22 C18 62.7(7) . . . . ?
C20 C21 C22 C27 172.1(10) . . . . ?
C26 C21 C22 C27 -5.4(17) . . . . ?
Ir1 C21 C22 C27 -126.9(11) . . . . ?
C20 C21 C22 Ir1 -60.9(7) . . . . ?
C26 C21 C22 Ir1 121.6(11) . . . . ?
O1 Ir1 C22 C18 -98.6(8) . . . . ?
N1 Ir1 C22 C18 65.4(6) . . . . ?
C19 Ir1 C22 C18 -37.6(6) . . . . ?
C21 Ir1 C22 C18 -117.1(8) . . . . ?
C20 Ir1 C22 C18 -81.0(6) . . . . ?
Cl1 Ir1 C22 C18 158.8(5) . . . . ?
O1 Ir1 C22 C21 18.5(10) . . . . ?
N1 Ir1 C22 C21 -177.5(5) . . . . ?
C19 Ir1 C22 C21 79.5(6) . . . . ?
C20 Ir1 C22 C21 36.1(6) . . . . ?
C18 Ir1 C22 C21 117.1(8) . . . . ?
Cl1 Ir1 C22 C21 -84.1(6) . . . . ?
O1 Ir1 C22 C27 140.1(11) . . . . ?
N1 Ir1 C22 C27 -55.9(12) . . . . ?
C19 Ir1 C22 C27 -159.0(13) . . . . ?
C21 Ir1 C22 C27 121.6(14) . . . . ?
C20 Ir1 C22 C27 157.6(13) . . . . ?
C18 Ir1 C22 C27 -121.3(14) . . . . ?
Cl1 Ir1 C22 C27 37.5(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         2.107
_refine_diff_density_min         -3.289
_refine_diff_density_rms         0.209
####################################################################### 
# 
# 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_190625d
_database_code_depnum_ccdc_archive 'CCDC 1971001'
loop_
_audit_author_name
_audit_author_address
CC
;qufu normal university
China
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 Cl F3 Ir N O3'
_chemical_formula_weight         695.12

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'
O O 0.0106 0.0060 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.4707(11)
_cell_length_b                   19.1603(16)
_cell_length_c                   10.0964(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.571(2)
_cell_angle_gamma                90.00
_cell_volume                     2522.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6379
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.193

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    5.452
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.2744
_exptl_absorpt_correction_T_max  0.9325
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12449
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4425
_reflns_number_gt                3673
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0278P)²+0.1693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4425
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.292792(12) 0.402217(8) 0.255215(15) 0.03589(7) Uani 1 1 d . . .
Cl1 Cl 0.40471(9) 0.38971(6) 0.48126(10) 0.0492(3) Uani 1 1 d . . .
F1 F 0.7082(3) 0.31212(19) -0.1737(3) 0.0924(11) Uani 1 1 d . . .
F2 F 0.7662(3) 0.22691(19) -0.0428(4) 0.0972(11) Uani 1 1 d . . .
F3 F 0.8654(3) 0.3099(2) -0.0638(4) 0.1221(16) Uani 1 1 d . . .
N1 N 0.3575(2) 0.31240(17) 0.1902(3) 0.0353(8) Uani 1 1 d . . .
O1 O 0.1980(3) 0.33333(17) 0.3255(3) 0.0599(9) Uani 1 1 d . . .
O2 O 0.7002(2) 0.40000(16) 0.2839(3) 0.0513(8) Uani 1 1 d . . .
O3 O 0.8592(3) 0.4399(3) 0.3483(4) 0.0943(14) Uani 1 1 d . . .
C1 C 0.3099(3) 0.2529(2) 0.1647(4) 0.0391(10) Uani 1 1 d . . .
H1 H 0.3433 0.2181 0.1283 0.047 Uiso 1 1 calc R . .
C2 C 0.2125(3) 0.2349(2) 0.1860(4) 0.0383(10) Uani 1 1 d . . .
C3 C 0.1600(3) 0.2762(2) 0.2627(4) 0.0401(10) Uani 1 1 d . . .
C4 C 0.0634(4) 0.2526(3) 0.2735(5) 0.0536(12) Uani 1 1 d . . .
H4 H 0.0276 0.2783 0.3245 0.064 Uiso 1 1 calc R . .
C5 C 0.0218(4) 0.1932(3) 0.2107(5) 0.0590(14) Uani 1 1 d . . .
H5 H -0.0430 0.1797 0.2178 0.071 Uiso 1 1 calc R . .
C6 C 0.0720(4) 0.1519(3) 0.1367(4) 0.0616(14) Uani 1 1 d . . .
H6 H 0.0416 0.1115 0.0940 0.074 Uiso 1 1 calc R . .
C7 C 0.1679(4) 0.1719(2) 0.1271(4) 0.0506(12) Uani 1 1 d . . .
H7 H 0.2041 0.1434 0.0811 0.061 Uiso 1 1 calc R . .
C8 C 0.7983(4) 0.4054(3) 0.2673(5) 0.0593(14) Uani 1 1 d . . .
C9 C 0.8178(4) 0.3696(3) 0.1500(5) 0.0641(14) Uani 1 1 d . . .
H9 H 0.8829 0.3723 0.1344 0.077 Uiso 1 1 calc R . .
C10 C 0.7453(3) 0.3326(2) 0.0634(5) 0.0493(11) Uani 1 1 d . . .
C11 C 0.6435(3) 0.3260(2) 0.0842(4) 0.0400(10) Uani 1 1 d . . .
C12 C 0.6253(3) 0.3602(2) 0.1986(4) 0.0394(10) Uani 1 1 d . . .
C13 C 0.5326(3) 0.3565(2) 0.2327(4) 0.0387(10) Uani 1 1 d . . .
H13 H 0.5232 0.3799 0.3093 0.046 Uiso 1 1 calc R . .
C14 C 0.4539(3) 0.3178(2) 0.1522(4) 0.0367(10) Uani 1 1 d . . .
C15 C 0.4678(3) 0.2849(2) 0.0347(4) 0.0442(11) Uani 1 1 d . . .
H15 H 0.4141 0.2603 -0.0219 0.053 Uiso 1 1 calc R . .
C16 C 0.5602(3) 0.2889(2) 0.0032(4) 0.0477(11) Uani 1 1 d . . .
H16 H 0.5684 0.2663 -0.0748 0.057 Uiso 1 1 calc R . .
C17 C 0.7713(4) 0.2955(3) -0.0542(6) 0.0712(16) Uani 1 1 d . . .
C18 C 0.2725(4) 0.4594(2) 0.0685(4) 0.0487(12) Uani 1 1 d . . .
C19 C 0.1758(4) 0.4505(3) 0.1013(4) 0.0541(12) Uani 1 1 d . . .
C20 C 0.1819(4) 0.4859(3) 0.2308(4) 0.0511(12) Uani 1 1 d . . .
C21 C 0.2809(4) 0.5144(2) 0.2750(4) 0.0456(11) Uani 1 1 d . . .
C22 C 0.3398(4) 0.4988(2) 0.1767(4) 0.0480(11) Uani 1 1 d . . .
C23 C 0.2979(5) 0.4342(3) -0.0604(5) 0.0715(16) Uani 1 1 d . . .
H23A H 0.2708 0.3881 -0.0816 0.107 Uiso 1 1 calc R . .
H23B H 0.3710 0.4334 -0.0471 0.107 Uiso 1 1 calc R . .
H23C H 0.2680 0.4652 -0.1344 0.107 Uiso 1 1 calc R . .
C24 C 0.0823(5) 0.4136(3) 0.0146(6) 0.0845(19) Uani 1 1 d . . .
H24A H 0.0257 0.4456 -0.0079 0.127 Uiso 1 1 calc R . .
H24B H 0.0649 0.3749 0.0647 0.127 Uiso 1 1 calc R . .
H24C H 0.0971 0.3969 -0.0681 0.127 Uiso 1 1 calc R . .
C25 C 0.0979(4) 0.4871(3) 0.3031(5) 0.0707(16) Uani 1 1 d . . .
H25A H 0.1260 0.4985 0.3977 0.106 Uiso 1 1 calc R . .
H25B H 0.0659 0.4420 0.2963 0.106 Uiso 1 1 calc R . .
H25C H 0.0479 0.5215 0.2617 0.106 Uiso 1 1 calc R . .
C26 C 0.3195(4) 0.5557(3) 0.4041(5) 0.0638(14) Uani 1 1 d . . .
H26A H 0.3077 0.6045 0.3847 0.096 Uiso 1 1 calc R . .
H26B H 0.3917 0.5476 0.4393 0.096 Uiso 1 1 calc R . .
H26C H 0.2839 0.5415 0.4708 0.096 Uiso 1 1 calc R . .
C27 C 0.4440(4) 0.5250(3) 0.1814(6) 0.0673(15) Uani 1 1 d . . .
H27A H 0.4736 0.4974 0.1218 0.101 Uiso 1 1 calc R . .
H27B H 0.4861 0.5217 0.2733 0.101 Uiso 1 1 calc R . .
H27C H 0.4400 0.5728 0.1521 0.101 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O1 2.081(3) . ?
Ir1 N1 2.107(3) . ?
Ir1 C19 2.127(4) . ?
Ir1 C18 2.138(4) . ?
Ir1 C20 2.162(5) . ?
Ir1 C21 2.168(4) . ?
Ir1 C22 2.169(4) . ?
Ir1 Cl1 2.4099(11) . ?
F1 C17 1.329(7) . ?
F2 C17 1.322(6) . ?
F3 C17 1.324(6) . ?
N1 C1 1.301(5) . ?
N1 C14 1.447(5) . ?
O1 C3 1.304(5) . ?
O2 C8 1.377(5) . ?
O2 C12 1.380(5) . ?
O3 C8 1.200(6) . ?
C1 C2 1.425(5) . ?
C1 H1 0.9300 . ?
C2 C7 1.412(6) . ?
C2 C3 1.414(6) . ?
C3 C4 1.407(6) . ?
C4 C5 1.355(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.449(7) . ?
C9 C10 1.337(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.444(6) . ?
C10 C17 1.500(6) . ?
C11 C12 1.403(5) . ?
C11 C16 1.403(6) . ?
C12 C13 1.378(5) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(5) . ?
C15 C16 1.362(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.434(6) . ?
C18 C22 1.444(6) . ?
C18 C23 1.505(6) . ?
C19 C20 1.456(6) . ?
C19 C24 1.515(7) . ?
C20 C21 1.406(6) . ?
C20 C25 1.492(6) . ?
C21 C22 1.449(6) . ?
C21 C26 1.502(6) . ?
C22 C27 1.481(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
O1 Ir1 N1 85.74(12) . . ?
O1 Ir1 C19 96.86(17) . . ?
N1 Ir1 C19 114.61(15) . . ?
O1 Ir1 C18 132.25(17) . . ?
N1 Ir1 C18 96.60(14) . . ?
C19 Ir1 C18 39.28(18) . . ?
O1 Ir1 C20 92.48(17) . . ?
N1 Ir1 C20 153.88(15) . . ?
C19 Ir1 C20 39.69(16) . . ?
C18 Ir1 C20 65.69(17) . . ?
O1 Ir1 C21 122.09(14) . . ?
N1 Ir1 C21 152.16(14) . . ?
C19 Ir1 C21 65.02(17) . . ?
C18 Ir1 C21 64.99(16) . . ?
C20 Ir1 C21 37.89(17) . . ?
O1 Ir1 C22 157.80(16) . . ?
N1 Ir1 C22 113.66(15) . . ?
C19 Ir1 C22 65.95(19) . . ?
C18 Ir1 C22 39.17(17) . . ?
C20 Ir1 C22 65.34(18) . . ?
C21 Ir1 C22 39.03(15) . . ?
O1 Ir1 Cl1 84.58(10) . . ?
N1 Ir1 Cl1 90.25(9) . . ?
C19 Ir1 Cl1 155.14(13) . . ?
C18 Ir1 Cl1 142.82(14) . . ?
C20 Ir1 Cl1 115.55(12) . . ?
C21 Ir1 Cl1 93.12(12) . . ?
C22 Ir1 Cl1 105.10(13) . . ?
C1 N1 C14 116.1(3) . . ?
C1 N1 Ir1 123.7(3) . . ?
C14 N1 Ir1 119.6(2) . . ?
C3 O1 Ir1 124.5(2) . . ?
C8 O2 C12 122.6(4) . . ?
N1 C1 C2 127.5(4) . . ?
N1 C1 H1 116.2 . . ?
C2 C1 H1 116.2 . . ?
C7 C2 C3 119.4(4) . . ?
C7 C2 C1 117.0(4) . . ?
C3 C2 C1 123.6(4) . . ?
O1 C3 C4 119.3(4) . . ?
O1 C3 C2 123.1(4) . . ?
C4 C3 C2 117.5(4) . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C7 C6 C5 118.6(4) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O3 C8 O2 118.0(4) . . ?
O3 C8 C9 125.8(5) . . ?
O2 C8 C9 116.2(4) . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 121.1(4) . . ?
C9 C10 C17 119.4(4) . . ?
C11 C10 C17 119.5(4) . . ?
C12 C11 C16 115.9(4) . . ?
C12 C11 C10 116.6(4) . . ?
C16 C11 C10 127.6(4) . . ?
C13 C12 O2 116.0(4) . . ?
C13 C12 C11 122.6(4) . . ?
O2 C12 C11 121.4(4) . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 N1 119.3(3) . . ?
C15 C14 N1 121.0(4) . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 122.4(4) . . ?
C15 C16 H16 118.8 . . ?
C11 C16 H16 118.8 . . ?
F2 C17 F3 106.6(5) . . ?
F2 C17 F1 106.4(5) . . ?
F3 C17 F1 106.8(5) . . ?
F2 C17 C10 112.0(5) . . ?
F3 C17 C10 112.2(5) . . ?
F1 C17 C10 112.4(5) . . ?
C19 C18 C22 108.7(4) . . ?
C19 C18 C23 125.4(4) . . ?
C22 C18 C23 125.9(5) . . ?
C19 C18 Ir1 69.9(3) . . ?
C22 C18 Ir1 71.6(2) . . ?
C23 C18 Ir1 126.2(3) . . ?
C18 C19 C20 107.6(4) . . ?
C18 C19 C24 126.4(4) . . ?
C20 C19 C24 125.9(5) . . ?
C18 C19 Ir1 70.8(3) . . ?
C20 C19 Ir1 71.5(3) . . ?
C24 C19 Ir1 125.1(4) . . ?
C21 C20 C19 107.5(4) . . ?
C21 C20 C25 127.9(4) . . ?
C19 C20 C25 124.6(5) . . ?
C21 C20 Ir1 71.3(3) . . ?
C19 C20 Ir1 68.8(3) . . ?
C25 C20 Ir1 122.9(4) . . ?
C20 C21 C22 110.0(4) . . ?
C20 C21 C26 125.1(4) . . ?
C22 C21 C26 125.0(4) . . ?
C20 C21 Ir1 70.9(3) . . ?
C22 C21 Ir1 70.6(2) . . ?
C26 C21 Ir1 125.8(3) . . ?
C18 C22 C21 106.2(4) . . ?
C18 C22 C27 127.6(4) . . ?
C21 C22 C27 125.9(4) . . ?
C18 C22 Ir1 69.3(2) . . ?
C21 C22 Ir1 70.4(2) . . ?
C27 C22 Ir1 129.7(4) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
O1 Ir1 N1 C1 23.5(3) . . . . ?
C19 Ir1 N1 C1 -72.1(4) . . . . ?
C18 Ir1 N1 C1 -108.6(3) . . . . ?
C20 Ir1 N1 C1 -63.4(5) . . . . ?
C21 Ir1 N1 C1 -154.8(3) . . . . ?
C22 Ir1 N1 C1 -145.3(3) . . . . ?
Cl1 Ir1 N1 C1 108.0(3) . . . . ?
O1 Ir1 N1 C14 -165.8(3) . . . . ?
C19 Ir1 N1 C14 98.6(3) . . . . ?
C18 Ir1 N1 C14 62.2(3) . . . . ?
C20 Ir1 N1 C14 107.3(4) . . . . ?
C21 Ir1 N1 C14 16.0(5) . . . . ?
C22 Ir1 N1 C14 25.4(3) . . . . ?
Cl1 Ir1 N1 C14 -81.2(3) . . . . ?
N1 Ir1 O1 C3 -37.4(4) . . . . ?
C19 Ir1 O1 C3 76.9(4) . . . . ?
C18 Ir1 O1 C3 57.6(4) . . . . ?
C20 Ir1 O1 C3 116.5(4) . . . . ?
C21 Ir1 O1 C3 141.6(4) . . . . ?
C22 Ir1 O1 C3 114.6(5) . . . . ?
Cl1 Ir1 O1 C3 -128.1(4) . . . . ?
C14 N1 C1 C2 -177.0(4) . . . . ?
Ir1 N1 C1 C2 -5.9(6) . . . . ?
N1 C1 C2 C7 168.4(4) . . . . ?
N1 C1 C2 C3 -12.1(7) . . . . ?
Ir1 O1 C3 C4 -148.3(3) . . . . ?
Ir1 O1 C3 C2 33.4(6) . . . . ?
C7 C2 C3 O1 176.8(4) . . . . ?
C1 C2 C3 O1 -2.7(7) . . . . ?
C7 C2 C3 C4 -1.6(6) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
O1 C3 C4 C5 -179.5(4) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 C6 1.7(7) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C5 C6 C7 C2 -3.0(7) . . . . ?
C3 C2 C7 C6 3.7(7) . . . . ?
C1 C2 C7 C6 -176.8(4) . . . . ?
C12 O2 C8 O3 -178.3(5) . . . . ?
C12 O2 C8 C9 3.0(7) . . . . ?
O3 C8 C9 C10 -179.3(6) . . . . ?
O2 C8 C9 C10 -0.7(8) . . . . ?
C8 C9 C10 C11 -0.9(8) . . . . ?
C8 C9 C10 C17 -178.6(5) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C17 C10 C11 C12 178.0(5) . . . . ?
C9 C10 C11 C16 -179.6(5) . . . . ?
C17 C10 C11 C16 -1.8(7) . . . . ?
C8 O2 C12 C13 176.3(4) . . . . ?
C8 O2 C12 C11 -3.8(6) . . . . ?
C16 C11 C12 C13 1.8(6) . . . . ?
C10 C11 C12 C13 -178.1(4) . . . . ?
C16 C11 C12 O2 -178.1(4) . . . . ?
C10 C11 C12 O2 2.0(6) . . . . ?
O2 C12 C13 C14 179.9(4) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C12 C13 C14 C15 -2.2(6) . . . . ?
C12 C13 C14 N1 178.4(4) . . . . ?
C1 N1 C14 C13 -144.8(4) . . . . ?
Ir1 N1 C14 C13 43.7(5) . . . . ?
C1 N1 C14 C15 35.8(5) . . . . ?
Ir1 N1 C14 C15 -135.6(3) . . . . ?
C13 C14 C15 C16 2.6(6) . . . . ?
N1 C14 C15 C16 -178.0(4) . . . . ?
C14 C15 C16 C11 -0.7(7) . . . . ?
C12 C11 C16 C15 -1.4(7) . . . . ?
C10 C11 C16 C15 178.4(4) . . . . ?
C9 C10 C17 F2 114.1(6) . . . . ?
C11 C10 C17 F2 -63.7(7) . . . . ?
C9 C10 C17 F3 -5.8(8) . . . . ?
C11 C10 C17 F3 176.5(5) . . . . ?
C9 C10 C17 F1 -126.2(5) . . . . ?
C11 C10 C17 F1 56.1(7) . . . . ?
O1 Ir1 C18 C19 31.1(3) . . . . ?
N1 Ir1 C18 C19 121.4(3) . . . . ?
C20 Ir1 C18 C19 -38.6(3) . . . . ?
C21 Ir1 C18 C19 -80.5(3) . . . . ?
C22 Ir1 C18 C19 -118.8(4) . . . . ?
Cl1 Ir1 C18 C19 -139.4(2) . . . . ?
O1 Ir1 C18 C22 149.9(2) . . . . ?
N1 Ir1 C18 C22 -119.8(3) . . . . ?
C19 Ir1 C18 C22 118.8(4) . . . . ?
C20 Ir1 C18 C22 80.2(3) . . . . ?
C21 Ir1 C18 C22 38.3(3) . . . . ?
Cl1 Ir1 C18 C22 -20.6(4) . . . . ?
O1 Ir1 C18 C23 -88.6(5) . . . . ?
N1 Ir1 C18 C23 1.6(5) . . . . ?
C19 Ir1 C18 C23 -119.8(6) . . . . ?
C20 Ir1 C18 C23 -158.4(5) . . . . ?
C21 Ir1 C18 C23 159.8(5) . . . . ?
C22 Ir1 C18 C23 121.5(6) . . . . ?
Cl1 Ir1 C18 C23 100.8(4) . . . . ?
C22 C18 C19 C20 1.0(5) . . . . ?
C23 C18 C19 C20 -176.8(4) . . . . ?
Ir1 C18 C19 C20 62.4(3) . . . . ?
C22 C18 C19 C24 178.7(5) . . . . ?
C23 C18 C19 C24 0.9(8) . . . . ?
Ir1 C18 C19 C24 -119.9(5) . . . . ?
C22 C18 C19 Ir1 -61.4(3) . . . . ?
C23 C18 C19 Ir1 120.8(4) . . . . ?
O1 Ir1 C19 C18 -157.3(3) . . . . ?
N1 Ir1 C19 C18 -68.9(3) . . . . ?
C20 Ir1 C19 C18 117.1(4) . . . . ?
C21 Ir1 C19 C18 80.4(3) . . . . ?
C22 Ir1 C19 C18 37.3(3) . . . . ?
Cl1 Ir1 C19 C18 110.8(3) . . . . ?
O1 Ir1 C19 C20 85.6(3) . . . . ?
N1 Ir1 C19 C20 174.0(3) . . . . ?
C18 Ir1 C19 C20 -117.1(4) . . . . ?
C21 Ir1 C19 C20 -36.7(3) . . . . ?
C22 Ir1 C19 C20 -79.8(3) . . . . ?
Cl1 Ir1 C19 C20 -6.3(5) . . . . ?
O1 Ir1 C19 C24 -35.8(5) . . . . ?
N1 Ir1 C19 C24 52.7(5) . . . . ?
C18 Ir1 C19 C24 121.5(5) . . . . ?
C20 Ir1 C19 C24 -121.4(6) . . . . ?
C21 Ir1 C19 C24 -158.1(5) . . . . ?
C22 Ir1 C19 C24 158.8(5) . . . . ?
Cl1 Ir1 C19 C24 -127.7(4) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C24 C19 C20 C21 -178.6(5) . . . . ?
Ir1 C19 C20 C21 61.1(3) . . . . ?
C18 C19 C20 C25 -178.0(5) . . . . ?
C24 C19 C20 C25 4.2(8) . . . . ?
Ir1 C19 C20 C25 -116.1(5) . . . . ?
C18 C19 C20 Ir1 -61.9(3) . . . . ?
C24 C19 C20 Ir1 120.3(5) . . . . ?
O1 Ir1 C20 C21 144.1(3) . . . . ?
N1 Ir1 C20 C21 -130.5(3) . . . . ?
C19 Ir1 C20 C21 -118.1(4) . . . . ?
C18 Ir1 C20 C21 -79.9(3) . . . . ?
C22 Ir1 C20 C21 -36.7(3) . . . . ?
Cl1 Ir1 C20 C21 58.9(3) . . . . ?
O1 Ir1 C20 C19 -97.8(3) . . . . ?
N1 Ir1 C20 C19 -12.4(5) . . . . ?
C18 Ir1 C20 C19 38.2(3) . . . . ?
C21 Ir1 C20 C19 118.1(4) . . . . ?
C22 Ir1 C20 C19 81.4(3) . . . . ?
Cl1 Ir1 C20 C19 177.1(2) . . . . ?
O1 Ir1 C20 C25 20.6(4) . . . . ?
N1 Ir1 C20 C25 106.0(4) . . . . ?
C19 Ir1 C20 C25 118.3(5) . . . . ?
C18 Ir1 C20 C25 156.5(5) . . . . ?
C21 Ir1 C20 C25 -123.5(5) . . . . ?
C22 Ir1 C20 C25 -160.2(4) . . . . ?
Cl1 Ir1 C20 C25 -64.6(4) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C25 C20 C21 C22 177.4(5) . . . . ?
Ir1 C20 C21 C22 59.9(3) . . . . ?
C19 C20 C21 C26 179.5(4) . . . . ?
C25 C20 C21 C26 -3.4(8) . . . . ?
Ir1 C20 C21 C26 -120.9(5) . . . . ?
C19 C20 C21 Ir1 -59.6(3) . . . . ?
C25 C20 C21 Ir1 117.5(5) . . . . ?
O1 Ir1 C21 C20 -43.7(3) . . . . ?
N1 Ir1 C21 C20 134.2(3) . . . . ?
C19 Ir1 C21 C20 38.4(3) . . . . ?
C18 Ir1 C21 C20 81.9(3) . . . . ?
C22 Ir1 C21 C20 120.4(4) . . . . ?
Cl1 Ir1 C21 C20 -129.3(2) . . . . ?
O1 Ir1 C21 C22 -164.1(2) . . . . ?
N1 Ir1 C21 C22 13.8(5) . . . . ?
C19 Ir1 C21 C22 -82.0(3) . . . . ?
C18 Ir1 C21 C22 -38.5(3) . . . . ?
C20 Ir1 C21 C22 -120.4(4) . . . . ?
Cl1 Ir1 C21 C22 110.3(3) . . . . ?
O1 Ir1 C21 C26 76.2(5) . . . . ?
N1 Ir1 C21 C26 -105.8(4) . . . . ?
C19 Ir1 C21 C26 158.4(5) . . . . ?
C18 Ir1 C21 C26 -158.1(5) . . . . ?
C20 Ir1 C21 C26 120.0(5) . . . . ?
C22 Ir1 C21 C26 -119.6(5) . . . . ?
Cl1 Ir1 C21 C26 -9.3(4) . . . . ?
C19 C18 C22 C21 -0.8(5) . . . . ?
C23 C18 C22 C21 177.0(4) . . . . ?
Ir1 C18 C22 C21 -61.1(3) . . . . ?
C19 C18 C22 C27 -174.9(5) . . . . ?
C23 C18 C22 C27 2.9(8) . . . . ?
Ir1 C18 C22 C27 124.8(5) . . . . ?
C19 C18 C22 Ir1 60.4(3) . . . . ?
C23 C18 C22 Ir1 -121.9(4) . . . . ?
C20 C21 C22 C18 0.2(5) . . . . ?
C26 C21 C22 C18 -178.9(4) . . . . ?
Ir1 C21 C22 C18 60.3(3) . . . . ?
C20 C21 C22 C27 174.5(5) . . . . ?
C26 C21 C22 C27 -4.7(7) . . . . ?
Ir1 C21 C22 C27 -125.4(5) . . . . ?
C20 C21 C22 Ir1 -60.1(3) . . . . ?
C26 C21 C22 Ir1 120.7(4) . . . . ?
O1 Ir1 C22 C18 -79.0(4) . . . . ?
N1 Ir1 C22 C18 70.2(3) . . . . ?
C19 Ir1 C22 C18 -37.4(3) . . . . ?
C20 Ir1 C22 C18 -81.2(3) . . . . ?
C21 Ir1 C22 C18 -116.8(4) . . . . ?
Cl1 Ir1 C22 C18 167.3(2) . . . . ?
O1 Ir1 C22 C21 37.8(5) . . . . ?
N1 Ir1 C22 C21 -173.0(2) . . . . ?
C19 Ir1 C22 C21 79.4(3) . . . . ?
C18 Ir1 C22 C21 116.8(4) . . . . ?
C20 Ir1 C22 C21 35.7(3) . . . . ?
Cl1 Ir1 C22 C21 -75.9(3) . . . . ?
O1 Ir1 C22 C27 158.7(4) . . . . ?
N1 Ir1 C22 C27 -52.1(5) . . . . ?
C19 Ir1 C22 C27 -159.7(5) . . . . ?
C18 Ir1 C22 C27 -122.3(5) . . . . ?
C20 Ir1 C22 C27 156.6(5) . . . . ?
C21 Ir1 C22 C27 120.9(5) . . . . ?
Cl1 Ir1 C22 C27 45.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.543
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.110
