# 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 2015

####################################################################### 
# 
# 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_str1513
_database_code_depnum_ccdc_archive 'CCDC 1057089'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_audit_creation_date             2013-05-31
_audit_creation_method           
;
  Olex2 1.2-alpha
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H26 Cl Ir N2 O'
_chemical_formula_sum            'C22 H26 Cl Ir N2 O'
_chemical_formula_weight         562.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H33 N3 Cl Ir'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.4814(3)
_cell_length_b                   11.4048(4)
_cell_length_c                   11.4291(4)
_cell_angle_alpha                96.622(3)
_cell_angle_beta                 99.334(3)
_cell_angle_gamma                104.274(3)
_cell_volume                     1043.17(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11847
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.0710
_cell_measurement_theta_min      3.9430
_exptl_absorpt_coefficient_mu    13.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.2443
_exptl_crystal_size_mid          0.0631
_exptl_crystal_size_min          0.0504
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19295
_diffrn_reflns_theta_full        72.20
_diffrn_reflns_theta_max         72.20
_diffrn_reflns_theta_min         3.97
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 10.4051
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.8939
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687  -99.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega -121.00    3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687  -77.0000  -60.0000 124

#__ type_ start__ end____ width___ exp.time_
  3 omega  -59.00   18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687   57.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3687  -99.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega   71.00  118.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3687 -178.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega  -21.00   13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   30.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega  -46.00   11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   30.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
  8 omega  -29.00   15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.5000   30.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
  9 omega   20.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  -15.0000  -60.0000 157

#__ type_ start__ end____ width___ exp.time_
 10 omega  119.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  111.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00  141.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  -61.0000    0.0000 105

#__ type_ start__ end____ width___ exp.time_
 12 omega   94.00  171.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  127.0000  -89.0000 77

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222 -111.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
 14 omega   56.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  -30.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 15 omega   28.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  -30.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
 16 omega   73.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  -94.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   80.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  178.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 18 omega   49.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222 -127.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
 19 omega   55.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  -45.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
 20 omega   57.00  140.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222  178.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
 21 omega -121.00    0.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687  -57.0000    0.0000 121

#__ type_ start__ end____ width___ exp.time_
 22 omega -121.00    0.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687  -57.0000  120.0000 121

#__ type_ start__ end____ width___ exp.time_
 23 omega -128.00    3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687  -77.0000 -120.0000 131

#__ type_ start__ end____ width___ exp.time_
 24 omega    1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3687  -99.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
 25 omega -162.00  -31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.5000  -77.0000    0.0000 131

#__ type_ start__ end____ width___ exp.time_
 26 omega -162.00  -31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.5000  -77.0000  -90.0000 131

#__ type_ start__ end____ width___ exp.time_
 27 omega -162.00  -31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.5000  -77.0000   90.0000 131

#__ type_ start__ end____ width___ exp.time_
 28 omega -162.00  -31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.5000  -77.0000 -180.0000 131

#__ type_ start__ end____ width___ exp.time_
 29 omega   65.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222   30.0000 -120.0000 113

#__ type_ start__ end____ width___ exp.time_
 30 omega   65.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222   30.0000   30.0000 113

#__ type_ start__ end____ width___ exp.time_
 31 omega   65.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222   30.0000  120.0000 113

#__ type_ start__ end____ width___ exp.time_
 32 omega   73.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222   61.0000  150.0000 105

#__ type_ start__ end____ width___ exp.time_
 33 omega   24.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222 -111.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
 34 omega   70.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222   77.0000   30.0000 108

#__ type_ start__ end____ width___ exp.time_
 35 omega   70.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222   77.0000 -120.0000 108

#__ type_ start__ end____ width___ exp.time_
 36 omega   73.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222   61.0000  -60.0000 105

#__ type_ start__ end____ width___ exp.time_
 37 omega -128.00    3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687  -77.0000   60.0000 131

#__ type_ start__ end____ width___ exp.time_
 38 omega -125.00  -79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687  -99.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
 39 omega -120.00  -64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.3687 -142.0000 -154.0000 56

#__ type_ start__ end____ width___ exp.time_
 40 omega   57.00  133.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.3687  178.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
 41 omega -162.00  -67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.5000  -77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 42 omega   24.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222 -111.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 43 omega   70.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      109.6222   77.0000   90.0000 108
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0142301000
_diffrn_orient_matrix_UB_12      0.0961754000
_diffrn_orient_matrix_UB_13      -0.0824879000
_diffrn_orient_matrix_UB_21      0.0492343000
_diffrn_orient_matrix_UB_22      0.1015143000
_diffrn_orient_matrix_UB_23      0.1109237000
_diffrn_orient_matrix_UB_31      0.1842155000
_diffrn_orient_matrix_UB_32      0.0199775000
_diffrn_orient_matrix_UB_33      -0.0075643000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3777
_reflns_number_total             4047
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.622
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0294P)²+2.7876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0651
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C14(H14), C6(H6), C13(H13)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C21(H21A,H21B,
 H21C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.04392(2) 0.230293(15) 0.781155(15) 0.02096(7) Uani 1 1 d . . .
Cl2 Cl 0.21060(12) 0.23930(10) 0.98080(8) 0.0250(2) Uani 1 1 d . . .
N4 N -0.2645(5) 0.2273(3) 0.8979(3) 0.0277(8) Uani 1 1 d . . .
C10 C 0.1160(6) 0.4178(4) 0.7937(4) 0.0244(9) Uani 1 1 d . . .
C3 C -0.1319(5) 0.2817(4) 0.8548(4) 0.0230(9) Uani 1 1 d . . .
N7 N -0.1349(5) 0.4013(3) 0.8592(3) 0.0253(8) Uani 1 1 d . . .
O16 O 0.4569(5) 0.8030(4) 0.7377(5) 0.0641(13) Uani 1 1 d . . .
C9 C 0.0015(6) 0.4798(4) 0.8262(4) 0.0244(9) Uani 1 1 d . . .
C24 C -0.0224(6) 0.0291(4) 0.7034(4) 0.0281(10) Uani 1 1 d . . .
C26 C -0.1218(6) 0.0914(4) 0.6348(4) 0.0315(10) Uani 1 1 d . . .
C11 C 0.2592(6) 0.4901(4) 0.7663(4) 0.0239(9) Uani 1 1 d . . .
H11 H 0.3411 0.4540 0.7480 0.029 Uiso 1 1 calc R . .
C22 C 0.1467(6) 0.0835(4) 0.6963(4) 0.0275(10) Uani 1 1 d . . .
C18 C -0.0131(7) 0.1858(5) 0.5891(4) 0.0356(11) Uani 1 1 d . . .
C20 C 0.1540(6) 0.1774(4) 0.6240(4) 0.0296(10) Uani 1 1 d . . .
C5 C -0.3505(6) 0.3124(5) 0.9283(4) 0.0312(10) Uani 1 1 d . . .
H5 H -0.4469 0.2964 0.9594 0.037 Uiso 1 1 calc R . .
C23 C 0.2924(6) 0.0456(4) 0.7546(5) 0.0371(11) Uani 1 1 d . . .
H23A H 0.3928 0.1060 0.7525 0.056 Uiso 1 1 calc R . .
H23B H 0.2929 -0.0321 0.7124 0.056 Uiso 1 1 calc R . .
H23C H 0.2854 0.0384 0.8366 0.056 Uiso 1 1 calc R . .
C17 C 0.5560(8) 0.6319(5) 0.6905(6) 0.0476(14) Uani 1 1 d . . .
H17A H 0.5030 0.5731 0.6192 0.071 Uiso 1 1 calc R . .
H17B H 0.5980 0.5910 0.7524 0.071 Uiso 1 1 calc R . .
H17C H 0.6461 0.6926 0.6732 0.071 Uiso 1 1 calc R . .
C14 C 0.0222(6) 0.6048(4) 0.8284(4) 0.0288(10) Uani 1 1 d . . .
H14 H -0.0572 0.6418 0.8504 0.035 Uiso 1 1 calc R . .
C12 C 0.2826(6) 0.6165(4) 0.7659(4) 0.0280(10) Uani 1 1 d . . .
C15 C 0.4329(7) 0.6926(4) 0.7320(5) 0.0356(11) Uani 1 1 d . . .
C6 C -0.2705(6) 0.4207(4) 0.9049(4) 0.0302(10) Uani 1 1 d . . .
H6 H -0.2994 0.4941 0.9168 0.036 Uiso 1 1 calc R . .
C13 C 0.1630(6) 0.6725(4) 0.7971(4) 0.0302(10) Uani 1 1 d . . .
H13 H 0.1785 0.7561 0.7969 0.036 Uiso 1 1 calc R . .
C8 C -0.2975(6) 0.1032(4) 0.9265(5) 0.0347(11) Uani 1 1 d . . .
H8A H -0.3692 0.0468 0.8589 0.052 Uiso 1 1 calc R . .
H8B H -0.3501 0.0998 0.9948 0.052 Uiso 1 1 calc R . .
H8C H -0.1948 0.0816 0.9447 0.052 Uiso 1 1 calc R . .
C21 C 0.3044(8) 0.2465(5) 0.5838(5) 0.0469(14) Uani 1 1 d . . .
H21A H 0.2912 0.3247 0.5678 0.070 Uiso 1 1 calc R . .
H21B H 0.3181 0.2006 0.5121 0.070 Uiso 1 1 calc R . .
H21C H 0.4006 0.2586 0.6459 0.070 Uiso 1 1 calc R . .
C25 C -0.0786(7) -0.0796(4) 0.7633(6) 0.0436(13) Uani 1 1 d . . .
H25A H -0.0131 -0.0659 0.8430 0.065 Uiso 1 1 calc R . .
H25B H -0.0653 -0.1514 0.7176 0.065 Uiso 1 1 calc R . .
H25C H -0.1934 -0.0912 0.7678 0.065 Uiso 1 1 calc R . .
C27 C -0.3074(7) 0.0602(6) 0.6067(5) 0.0482(15) Uani 1 1 d . . .
H27A H -0.3517 0.0019 0.6552 0.072 Uiso 1 1 calc R . .
H27B H -0.3471 0.0255 0.5233 0.072 Uiso 1 1 calc R . .
H27C H -0.3424 0.1332 0.6235 0.072 Uiso 1 1 calc R . .
C19 C -0.0678(9) 0.2665(6) 0.5049(5) 0.0560(17) Uani 1 1 d . . .
H19A H -0.1684 0.2829 0.5215 0.084 Uiso 1 1 calc R . .
H19B H -0.0870 0.2259 0.4234 0.084 Uiso 1 1 calc R . .
H19C H 0.0172 0.3424 0.5159 0.084 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 Cl2 2.4583(10) . ?
Ir1 C10 2.055(4) . ?
Ir1 C3 2.000(4) . ?
Ir1 C24 2.259(4) . ?
Ir1 C26 2.194(4) . ?
Ir1 C22 2.264(4) . ?
Ir1 C18 2.142(5) . ?
Ir1 C20 2.244(4) . ?
N4 C3 1.341(6) . ?
N4 C5 1.396(6) . ?
N4 C8 1.458(6) . ?
C10 C9 1.406(6) . ?
C10 C11 1.393(6) . ?
C3 N7 1.365(5) . ?
N7 C9 1.411(6) . ?
N7 C6 1.393(6) . ?
O16 C15 1.218(6) . ?
C9 C14 1.390(6) . ?
C24 C26 1.428(7) . ?
C24 C22 1.436(7) . ?
C24 C25 1.498(7) . ?
C26 C18 1.441(7) . ?
C26 C27 1.498(7) . ?
C11 C12 1.407(6) . ?
C22 C20 1.421(6) . ?
C22 C23 1.490(7) . ?
C18 C20 1.439(7) . ?
C18 C19 1.504(7) . ?
C20 C21 1.496(7) . ?
C5 C6 1.333(7) . ?
C17 C15 1.495(8) . ?
C14 C13 1.377(7) . ?
C12 C15 1.490(7) . ?
C12 C13 1.396(7) . ?

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
C10 Ir1 Cl2 91.98(12) . . ?
C10 Ir1 C24 160.54(17) . . ?
C10 Ir1 C26 129.52(18) . . ?
C10 Ir1 C22 130.97(18) . . ?
C10 Ir1 C18 97.64(18) . . ?
C10 Ir1 C20 99.60(17) . . ?
C3 Ir1 Cl2 91.17(12) . . ?
C3 Ir1 C10 77.44(18) . . ?
C3 Ir1 C24 114.47(17) . . ?
C3 Ir1 C26 97.41(18) . . ?
C3 Ir1 C22 151.15(17) . . ?
C3 Ir1 C18 114.96(19) . . ?
C3 Ir1 C20 152.95(18) . . ?
C24 Ir1 Cl2 102.68(13) . . ?
C24 Ir1 C22 37.01(17) . . ?
C26 Ir1 Cl2 138.50(14) . . ?
C26 Ir1 C24 37.38(18) . . ?
C26 Ir1 C22 62.08(17) . . ?
C26 Ir1 C20 63.39(18) . . ?
C22 Ir1 Cl2 92.46(12) . . ?
C18 Ir1 Cl2 153.53(14) . . ?
C18 Ir1 C24 63.73(18) . . ?
C18 Ir1 C26 38.8(2) . . ?
C18 Ir1 C22 62.74(17) . . ?
C18 Ir1 C20 38.21(19) . . ?
C20 Ir1 Cl2 115.87(13) . . ?
C20 Ir1 C24 62.58(16) . . ?
C20 Ir1 C22 36.76(16) . . ?
C3 N4 C5 109.9(4) . . ?
C3 N4 C8 124.4(4) . . ?
C5 N4 C8 125.0(4) . . ?
C9 C10 Ir1 115.8(3) . . ?
C11 C10 Ir1 128.0(3) . . ?
C11 C10 C9 116.0(4) . . ?
N4 C3 Ir1 137.0(3) . . ?
N4 C3 N7 105.3(4) . . ?
N7 C3 Ir1 117.6(3) . . ?
C3 N7 C9 115.6(4) . . ?
C3 N7 C6 110.7(4) . . ?
C6 N7 C9 133.5(4) . . ?
C10 C9 N7 112.4(4) . . ?
C14 C9 C10 123.8(4) . . ?
C14 C9 N7 123.8(4) . . ?
C26 C24 Ir1 68.8(2) . . ?
C26 C24 C22 106.8(4) . . ?
C26 C24 C25 128.3(5) . . ?
C22 C24 Ir1 71.7(2) . . ?
C22 C24 C25 124.7(4) . . ?
C25 C24 Ir1 128.6(3) . . ?
C24 C26 Ir1 73.8(3) . . ?
C24 C26 C18 108.3(4) . . ?
C24 C26 C27 126.7(5) . . ?
C18 C26 Ir1 68.6(3) . . ?
C18 C26 C27 124.9(5) . . ?
C27 C26 Ir1 126.4(3) . . ?
C10 C11 C12 121.4(4) . . ?
C24 C22 Ir1 71.3(2) . . ?
C24 C22 C23 124.9(4) . . ?
C20 C22 Ir1 70.9(2) . . ?
C20 C22 C24 109.9(4) . . ?
C20 C22 C23 125.2(5) . . ?
C23 C22 Ir1 125.1(3) . . ?
C26 C18 Ir1 72.6(3) . . ?
C26 C18 C19 125.5(5) . . ?
C20 C18 Ir1 74.7(3) . . ?
C20 C18 C26 108.2(4) . . ?
C20 C18 C19 125.8(5) . . ?
C19 C18 Ir1 125.2(4) . . ?
C22 C20 Ir1 72.4(3) . . ?
C22 C20 C18 106.8(4) . . ?
C22 C20 C21 126.4(5) . . ?
C18 C20 Ir1 67.0(3) . . ?
C18 C20 C21 126.7(5) . . ?
C21 C20 Ir1 129.2(3) . . ?
C6 C5 N4 108.2(4) . . ?
C13 C14 C9 118.4(4) . . ?
C11 C12 C15 121.3(4) . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 C15 118.9(4) . . ?
O16 C15 C17 119.7(5) . . ?
O16 C15 C12 121.1(5) . . ?
C12 C15 C17 119.2(4) . . ?
C5 C6 N7 105.9(4) . . ?
C14 C13 C12 120.5(4) . . ?

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 6 4 0.0315 -0.0000 6.0000 4.0000 0.2471 1.0528 0.0896
0 -6 -4 0.0315 0.0000 -6.0000 -4.0000 -0.2471 -1.0528 -0.0896
-5 1 2 0.1184 -5.0000 1.0000 2.0000 0.0024 0.0772 -0.9162
5 -1 -2 0.1184 5.0000 -1.0000 -2.0000 -0.0024 -0.0772 0.9162
0 -5 6 0.0338 -0.0000 -5.0000 6.0000 -0.9758 0.1580 -0.1453
0 5 -6 0.0167 0.0000 5.0000 -6.0000 0.9758 -0.1580 0.1453
-5 3 -1 0.1092 -5.0000 3.0000 -1.0000 0.4422 -0.0526 -0.8536
0 7 -2 0.0185 -0.0000 7.0000 -2.0000 0.8382 0.4888 0.1550
0 2 7 0.0331 -0.0000 2.0000 7.0000 -0.3851 0.9795 -0.0130
0 -6 4 0.0322 0.0000 -6.0000 4.0000 -0.9070 -0.1654 -0.1501

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/n-hexanes'
