# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1573824'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 B Cl F4 Ir N5'
_chemical_formula_weight         676.95

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.5001(1)
_cell_length_b                   13.0412(2)
_cell_length_c                   15.8120(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2371.41(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9754
_cell_measurement_theta_min      3.8480
_cell_measurement_theta_max      62.5770

_exptl_crystal_description       'transparent prism'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    12.404
_shelx_estimated_absorpt_T_min   0.081
_shelx_estimated_absorpt_T_max   0.245
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_T_max  0.292
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_reflns_number            16635
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.395
_diffrn_reflns_theta_max         62.691
_diffrn_reflns_theta_full        62.691
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3779
_reflns_number_gt                3747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+4.9956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.553(17)
_chemical_absolute_configuration .
_refine_ls_number_reflns         3779
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_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_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
C1 C 0.7954(8) -0.0099(7) 0.0856(5) 0.0312(19) Uani 1 1 d . . . . .
H1 H 0.7132 -0.0156 0.0824 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8650(8) -0.0904(7) 0.0595(6) 0.0319(19) Uani 1 1 d . . . . .
H2 H 0.8323 -0.1511 0.0364 0.038 Uiso 1 1 calc R U . . .
C3 C 0.9823(8) -0.0793(7) 0.0680(5) 0.032(2) Uani 1 1 d . . . . .
H3 H 1.0310 -0.1344 0.0508 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9596(8) 0.0798(7) 0.1199(5) 0.0243(18) Uani 1 1 d . . . . .
C5 C 1.0079(6) 0.1806(6) 0.1475(5) 0.0227(15) Uani 1 1 d . . . . .
C6 C 1.1177(7) 0.1914(6) 0.1810(5) 0.0267(17) Uani 1 1 d . . . . .
H6 H 1.1714 0.1362 0.1838 0.032 Uiso 1 1 calc R U . . .
C7 C 1.1443(7) 0.2889(7) 0.2105(5) 0.0296(17) Uani 1 1 d . . . . .
H7 H 1.2128 0.2975 0.2434 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9804(7) 0.3554(6) 0.1496(5) 0.0246(16) Uani 1 1 d . . . . .
C9 C 0.9812(8) 0.5404(6) 0.1303(6) 0.033(2) Uani 1 1 d . . . . .
H9A H 1.0581 0.5442 0.1023 0.040 Uiso 1 1 calc R U . . .
H9B H 0.9907 0.5567 0.1911 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8955(9) 0.6128(7) 0.0890(6) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.9351 0.6747 0.0670 0.046 Uiso 1 1 calc R U . . .
H10B H 0.8341 0.6339 0.1292 0.046 Uiso 1 1 calc R U . . .
C11 C 0.8453(9) 0.5485(7) 0.0172(6) 0.036(2) Uani 1 1 d . . . . .
H11A H 0.8977 0.5487 -0.0325 0.043 Uiso 1 1 calc R U . . .
H11B H 0.7680 0.5744 -0.0001 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8358(8) 0.4411(7) 0.0553(6) 0.0313(19) Uani 1 1 d . . . . .
H12A H 0.7587 0.4305 0.0818 0.038 Uiso 1 1 calc R U . . .
H12B H 0.8481 0.3878 0.0116 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6568(8) 0.1491(7) 0.2502(5) 0.0303(18) Uani 1 1 d . . . . .
C14 C 0.5790(7) 0.1814(8) 0.1832(5) 0.033(2) Uani 1 1 d . . . . .
C15 C 0.5898(7) 0.2914(7) 0.1718(5) 0.0289(18) Uani 1 1 d . . . . .
C16 C 0.6758(7) 0.3258(6) 0.2302(5) 0.0254(17) Uani 1 1 d . . . . .
C17 C 0.7204(7) 0.2395(6) 0.2759(5) 0.0262(18) Uani 1 1 d . . . . .
C18 C 0.6685(9) 0.0458(7) 0.2859(6) 0.042(2) Uani 1 1 d . . . . .
H18A H 0.7506 0.0318 0.2977 0.063 Uiso 1 1 calc R U . . .
H18B H 0.6390 -0.0047 0.2453 0.063 Uiso 1 1 calc R U . . .
H18C H 0.6237 0.0413 0.3385 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4932(9) 0.1163(9) 0.1376(7) 0.048(3) Uani 1 1 d . . . . .
H19A H 0.5176 0.0444 0.1406 0.072 Uiso 1 1 calc R U . . .
H19B H 0.4889 0.1377 0.0783 0.072 Uiso 1 1 calc R U . . .
H19C H 0.4165 0.1238 0.1640 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5185(9) 0.3535(10) 0.1109(6) 0.046(3) Uani 1 1 d . . . . .
H20A H 0.4404 0.3636 0.1341 0.069 Uiso 1 1 calc R U . . .
H20B H 0.5131 0.3171 0.0569 0.069 Uiso 1 1 calc R U . . .
H20C H 0.5556 0.4203 0.1021 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7080(9) 0.4365(7) 0.2497(6) 0.039(2) Uani 1 1 d . . . . .
H21A H 0.6774 0.4813 0.2052 0.058 Uiso 1 1 calc R U . . .
H21B H 0.7928 0.4431 0.2521 0.058 Uiso 1 1 calc R U . . .
H21C H 0.6745 0.4564 0.3042 0.058 Uiso 1 1 calc R U . . .
C22 C 0.8050(8) 0.2466(8) 0.3469(5) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.8713 0.2890 0.3297 0.055 Uiso 1 1 calc R U . . .
H22B H 0.8324 0.1777 0.3618 0.055 Uiso 1 1 calc R U . . .
H22C H 0.7671 0.2778 0.3961 0.055 Uiso 1 1 calc R U . . .
N1 N 0.8442(6) 0.0764(5) 0.1156(4) 0.0226(13) Uani 1 1 d . . . . .
N2 N 1.0318(7) 0.0041(5) 0.0990(4) 0.0286(16) Uani 1 1 d . . . . .
N3 N 0.9336(6) 0.2596(5) 0.1362(4) 0.0237(14) Uani 1 1 d . . . . .
N4 N 1.0798(6) 0.3695(6) 0.1953(4) 0.0296(15) Uani 1 1 d . . . . .
N5 N 0.9289(6) 0.4384(5) 0.1192(4) 0.0270(15) Uani 1 1 d . . . . .
F1 F 0.4627(5) 0.7359(7) 0.0910(4) 0.064(2) Uani 1 1 d . . . . .
F2 F 0.6437(6) 0.7636(6) 0.0443(4) 0.0599(18) Uani 1 1 d . . . . .
F3 F 0.5794(9) 0.8436(7) 0.1605(6) 0.108(4) Uani 1 1 d . . . . .
F4 F 0.6136(8) 0.6789(9) 0.1652(7) 0.115(4) Uani 1 1 d . . . . .
B1 B 0.5740(9) 0.7560(8) 0.1134(6) 0.030(2) Uani 1 1 d . . . . .
Cl1 Cl 0.72540(16) 0.21267(17) -0.00618(11) 0.0333(4) Uani 1 1 d . . . . .
Ir1 Ir 0.75345(3) 0.21115(2) 0.14390(2) 0.02154(12) 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
C1 N1 1.344(11) . ?
C1 C2 1.383(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(13) . ?
C2 H2 0.9500 . ?
C3 N2 1.322(12) . ?
C3 H3 0.9500 . ?
C4 N1 1.330(11) . ?
C4 N2 1.332(11) . ?
C4 C5 1.492(12) . ?
C5 N3 1.350(10) . ?
C5 C6 1.377(11) . ?
C6 C7 1.388(13) . ?
C6 H6 0.9500 . ?
C7 N4 1.309(12) . ?
C7 H7 0.9500 . ?
C8 N5 1.325(11) . ?
C8 N4 1.365(11) . ?
C8 N3 1.377(11) . ?
C9 N5 1.470(11) . ?
C9 C10 1.514(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.525(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N5 1.472(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C17 1.446(12) . ?
C13 C14 1.450(13) . ?
C13 C18 1.466(14) . ?
C13 Ir1 2.171(9) . ?
C14 C15 1.450(15) . ?
C14 C19 1.488(13) . ?
C14 Ir1 2.136(8) . ?
C15 C16 1.424(12) . ?
C15 C20 1.502(13) . ?
C15 Ir1 2.198(8) . ?
C16 C17 1.433(12) . ?
C16 C21 1.522(12) . ?
C16 Ir1 2.212(8) . ?
C17 C22 1.489(11) . ?
C17 Ir1 2.154(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N1 Ir1 2.092(6) . ?
N3 Ir1 2.169(7) . ?
F1 B1 1.354(12) . ?
F2 B1 1.359(11) . ?
F3 B1 1.365(13) . ?
F4 B1 1.374(14) . ?
Cl1 Ir1 2.3949(18) . ?

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 C1 C2 120.0(8) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 117.6(8) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
N2 C3 C2 123.3(8) . . ?
N2 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
N1 C4 N2 125.8(8) . . ?
N1 C4 C5 114.6(7) . . ?
N2 C4 C5 119.6(8) . . ?
N3 C5 C6 123.6(7) . . ?
N3 C5 C4 113.5(7) . . ?
C6 C5 C4 123.0(7) . . ?
C5 C6 C7 115.2(8) . . ?
C5 C6 H6 122.4 . . ?
C7 C6 H6 122.4 . . ?
N4 C7 C6 123.3(7) . . ?
N4 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
N5 C8 N4 117.2(7) . . ?
N5 C8 N3 120.7(7) . . ?
N4 C8 N3 122.1(7) . . ?
N5 C9 C10 104.3(7) . . ?
N5 C9 H9A 110.9 . . ?
C10 C9 H9A 110.9 . . ?
N5 C9 H9B 110.9 . . ?
C10 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C9 C10 C11 103.0(7) . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C10 C11 C12 103.8(7) . . ?
C10 C11 H11A 111.0 . . ?
C12 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
C12 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
N5 C12 C11 103.9(7) . . ?
N5 C12 H12A 111.0 . . ?
C11 C12 H12A 111.0 . . ?
N5 C12 H12B 111.0 . . ?
C11 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
C17 C13 C14 106.3(8) . . ?
C17 C13 C18 126.4(8) . . ?
C14 C13 C18 127.3(9) . . ?
C17 C13 Ir1 69.8(5) . . ?
C14 C13 Ir1 69.0(5) . . ?
C18 C13 Ir1 126.4(6) . . ?
C13 C14 C15 109.0(8) . . ?
C13 C14 C19 126.6(9) . . ?
C15 C14 C19 124.2(9) . . ?
C13 C14 Ir1 71.7(5) . . ?
C15 C14 Ir1 72.8(5) . . ?
C19 C14 Ir1 125.9(7) . . ?
C16 C15 C14 106.9(7) . . ?
C16 C15 C20 128.6(10) . . ?
C14 C15 C20 124.4(9) . . ?
C16 C15 Ir1 71.7(4) . . ?
C14 C15 Ir1 68.2(5) . . ?
C20 C15 Ir1 126.5(6) . . ?
C15 C16 C17 109.2(7) . . ?
C15 C16 C21 126.8(8) . . ?
C17 C16 C21 123.8(8) . . ?
C15 C16 Ir1 70.6(5) . . ?
C17 C16 Ir1 68.7(4) . . ?
C21 C16 Ir1 131.9(6) . . ?
C16 C17 C13 108.5(7) . . ?
C16 C17 C22 124.4(7) . . ?
C13 C17 C22 126.5(8) . . ?
C16 C17 Ir1 73.1(4) . . ?
C13 C17 Ir1 71.1(4) . . ?
C22 C17 Ir1 128.8(6) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 N1 C1 117.5(7) . . ?
C4 N1 Ir1 117.3(5) . . ?
C1 N1 Ir1 124.8(6) . . ?
C3 N2 C4 115.7(8) . . ?
C5 N3 C8 115.1(6) . . ?
C5 N3 Ir1 112.0(5) . . ?
C8 N3 Ir1 129.0(5) . . ?
C7 N4 C8 117.6(7) . . ?
C8 N5 C9 120.8(7) . . ?
C8 N5 C12 126.5(7) . . ?
C9 N5 C12 111.0(7) . . ?
F1 B1 F2 111.2(8) . . ?
F1 B1 F3 110.3(10) . . ?
F2 B1 F3 110.5(8) . . ?
F1 B1 F4 109.2(9) . . ?
F2 B1 F4 109.7(9) . . ?
F3 B1 F4 105.8(10) . . ?
N1 Ir1 C14 112.2(3) . . ?
N1 Ir1 C17 116.0(3) . . ?
C14 Ir1 C17 65.4(3) . . ?
N1 Ir1 N3 75.9(3) . . ?
C14 Ir1 N3 165.1(3) . . ?
C17 Ir1 N3 100.0(3) . . ?
N1 Ir1 C13 96.2(3) . . ?
C14 Ir1 C13 39.3(3) . . ?
C17 Ir1 C13 39.1(3) . . ?
N3 Ir1 C13 129.9(3) . . ?
N1 Ir1 C15 150.4(3) . . ?
C14 Ir1 C15 39.1(4) . . ?
C17 Ir1 C15 64.7(3) . . ?
N3 Ir1 C15 133.7(3) . . ?
C13 Ir1 C15 65.4(3) . . ?
N1 Ir1 C16 154.3(3) . . ?
C14 Ir1 C16 64.1(3) . . ?
C17 Ir1 C16 38.3(3) . . ?
N3 Ir1 C16 102.9(3) . . ?
C13 Ir1 C16 64.4(3) . . ?
C15 Ir1 C16 37.7(3) . . ?
N1 Ir1 Cl1 82.10(18) . . ?
C14 Ir1 Cl1 99.4(2) . . ?
C17 Ir1 Cl1 159.3(2) . . ?
N3 Ir1 Cl1 94.03(19) . . ?
C13 Ir1 Cl1 134.5(2) . . ?
C15 Ir1 Cl1 94.6(2) . . ?
C16 Ir1 Cl1 123.4(2) . . ?

_refine_diff_density_max         3.468
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1573826'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H27 Cl9 Ir N5 Pt'
_chemical_formula_weight         1067.82

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'
N N 0.0311 0.0180 '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'
Pt Pt -4.5932 6.9264 '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'

_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, -y, -z'

_cell_length_a                   8.7625(7)
_cell_length_b                   13.8954(10)
_cell_length_c                   14.7185(10)
_cell_angle_alpha                66.417(7)
_cell_angle_beta                 79.935(6)
_cell_angle_gamma                85.543(6)
_cell_volume                     1617.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4139
_cell_measurement_theta_min      5.5810
_cell_measurement_theta_max      62.6980

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    22.858
_shelx_estimated_absorpt_T_min   0.034
_shelx_estimated_absorpt_T_max   0.155
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.018
_exptl_absorpt_correction_T_max  0.244
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_reflns_number            5463
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.318
_diffrn_reflns_theta_max         62.807
_diffrn_reflns_theta_full        62.807
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             5463
_reflns_number_gt                4834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5463
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.1095
_refine_ls_wR_factor_ref         0.2927
_refine_ls_wR_factor_gt          0.2854
_refine_ls_goodness_of_fit_ref   1.379
_refine_ls_restrained_S_all      1.379
_refine_ls_shift/su_max          0.000
_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
C1 C 0.515(2) 0.1728(13) 0.3344(13) 0.031(3) Uani 1 1 d . . . . .
H1 H 0.4490 0.1815 0.2866 0.038 Uiso 1 1 calc R U . . .
C2 C 0.454(2) 0.1310(16) 0.4365(15) 0.043(5) Uani 1 1 d . . . . .
H2 H 0.3464 0.1165 0.4591 0.051 Uiso 1 1 calc R U . . .
C3 C 0.564(2) 0.1104(13) 0.5077(16) 0.039(4) Uani 1 1 d . . . . .
H3 H 0.5309 0.0788 0.5781 0.047 Uiso 1 1 calc R U . . .
C4 C 0.759(2) 0.1842(13) 0.3704(12) 0.026(3) Uani 1 1 d . . . . .
C5 C 0.914(2) 0.2241(13) 0.3328(12) 0.028(3) Uani 1 1 d . . . . .
C6 C 0.9521(17) 0.2729(11) 0.2308(11) 0.017(3) Uani 1 1 d . . . . .
C7 C 1.102(2) 0.3104(14) 0.2043(13) 0.038(4) Uani 1 1 d . . . . .
H7 H 1.1485 0.3337 0.1358 0.046 Uiso 1 1 calc R U . . .
C8 C 1.125(2) 0.2814(12) 0.3687(13) 0.031(4) Uani 1 1 d . . . . .
C9 C 1.110(3) 0.3136(15) 0.5238(14) 0.041(4) Uani 1 1 d . . . . .
H9A H 1.1812 0.3359 0.5560 0.062 Uiso 1 1 calc R U . . .
H9B H 1.0237 0.3639 0.5094 0.062 Uiso 1 1 calc R U . . .
H9C H 1.0698 0.2439 0.5688 0.062 Uiso 1 1 calc R U . . .
C10 C 1.326(2) 0.3800(15) 0.3846(16) 0.041(4) Uani 1 1 d . . . . .
H10A H 1.3634 0.3937 0.4371 0.062 Uiso 1 1 calc R U . . .
H10B H 1.4085 0.3473 0.3522 0.062 Uiso 1 1 calc R U . . .
H10C H 1.2936 0.4463 0.3344 0.062 Uiso 1 1 calc R U . . .
C11 C 0.642(2) 0.2392(14) 0.0540(14) 0.036(4) Uani 1 1 d . . . . .
C12 C 0.739(2) 0.1502(13) 0.1014(12) 0.031(4) Uani 1 1 d . . . . .
C13 C 0.899(2) 0.1822(15) 0.0706(12) 0.032(4) Uani 1 1 d . . . . .
C14 C 0.899(2) 0.2917(15) 0.0053(13) 0.036(4) Uani 1 1 d . . . . .
C15 C 0.745(2) 0.3249(13) -0.0075(12) 0.030(3) Uani 1 1 d . . . . .
C16 C 0.469(3) 0.244(2) 0.0524(15) 0.050(5) Uani 1 1 d . . . . .
H16A H 0.4223 0.1776 0.0999 0.074 Uiso 1 1 calc R U . . .
H16B H 0.4234 0.3014 0.0716 0.074 Uiso 1 1 calc R U . . .
H16C H 0.4509 0.2576 -0.0154 0.074 Uiso 1 1 calc R U . . .
C17 C 0.685(3) 0.0416(14) 0.1655(14) 0.046(5) Uani 1 1 d . . . . .
H17A H 0.5710 0.0404 0.1756 0.069 Uiso 1 1 calc R U . . .
H17B H 0.7267 -0.0057 0.1324 0.069 Uiso 1 1 calc R U . . .
H17C H 0.7200 0.0185 0.2306 0.069 Uiso 1 1 calc R U . . .
C18 C 1.037(3) 0.1113(19) 0.0971(17) 0.055(6) Uani 1 1 d . . . . .
H18A H 1.0016 0.0407 0.1431 0.082 Uiso 1 1 calc R U . . .
H18B H 1.0983 0.1082 0.0359 0.082 Uiso 1 1 calc R U . . .
H18C H 1.1008 0.1389 0.1295 0.082 Uiso 1 1 calc R U . . .
C19 C 1.043(3) 0.3569(19) -0.0505(16) 0.056(6) Uani 1 1 d . . . . .
H19A H 1.1355 0.3158 -0.0279 0.084 Uiso 1 1 calc R U . . .
H19B H 1.0490 0.3763 -0.1228 0.084 Uiso 1 1 calc R U . . .
H19C H 1.0380 0.4206 -0.0368 0.084 Uiso 1 1 calc R U . . .
C20 C 0.695(3) 0.4366(16) -0.0737(17) 0.055(5) Uani 1 1 d . . . . .
H20A H 0.5824 0.4396 -0.0700 0.082 Uiso 1 1 calc R U . . .
H20B H 0.7275 0.4872 -0.0498 0.082 Uiso 1 1 calc R U . . .
H20C H 0.7445 0.4539 -0.1435 0.082 Uiso 1 1 calc R U . . .
N1 N 0.6640(17) 0.2010(10) 0.3025(11) 0.029(3) Uani 1 1 d . . . . .
N2 N 0.7131(19) 0.1380(11) 0.4694(11) 0.033(3) Uani 1 1 d . . . . .
N3 N 0.9950(17) 0.2167(10) 0.4077(11) 0.028(3) Uani 1 1 d . . . . .
N4 N 1.1859(18) 0.3154(12) 0.2713(10) 0.033(3) Uani 1 1 d . . . . .
N5 N 1.1934(19) 0.3094(12) 0.4292(12) 0.036(3) Uani 1 1 d . . . . .
Cl1 Cl 1.1194(5) 0.0568(3) 0.6129(3) 0.0359(9) Uani 1 1 d . . . . .
Cl2 Cl 0.7661(5) -0.0230(4) 0.6804(3) 0.0393(10) Uani 1 1 d . . . . .
Cl3 Cl 0.6768(6) 0.4316(3) 0.1625(3) 0.0383(9) Uani 1 1 d . . . . .
Ir1 Ir 0.77913(8) 0.27116(5) 0.15092(5) 0.0269(4) Uani 1 1 d . . . . .
Pt1 Pt 0.89749(8) 0.10582(5) 0.54155(5) 0.0284(4) Uani 1 1 d . . . . .
C21 C 0.769(2) 0.4974(17) 0.3410(17) 0.045(5) Uani 1 1 d . . . . .
H21 H 0.7540 0.4625 0.2955 0.054 Uiso 1 1 calc R U . . .
Cl4 Cl 0.7063(8) 0.4105(6) 0.4688(5) 0.0713(17) Uani 1 1 d . . . . .
Cl5 Cl 0.9630(7) 0.5247(4) 0.3253(4) 0.0556(12) Uani 1 1 d . . . . .
Cl6 Cl 0.6553(9) 0.6120(6) 0.3136(6) 0.0762(18) Uani 1 1 d . . . . .
C22 C 0.219(4) 0.847(2) 0.2086(18) 0.068(8) Uani 1 1 d . . . . .
H22 H 0.1952 0.8875 0.2519 0.081 Uiso 1 1 calc R U . . .
Cl7 Cl 0.2916(17) 0.7236(9) 0.2765(11) 0.136(4) Uani 1 1 d . . . . .
Cl8 Cl 0.0373(10) 0.8180(6) 0.1761(6) 0.083(2) Uani 1 1 d . . . . .
Cl9 Cl 0.3400(8) 0.9195(5) 0.0974(5) 0.0678(15) 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
C1 N1 1.34(2) . ?
C1 C2 1.40(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.48(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.35(3) . ?
C3 H3 0.9500 . ?
C4 N2 1.34(2) . ?
C4 N1 1.35(2) . ?
C4 C5 1.44(3) . ?
C5 C6 1.37(2) . ?
C5 N3 1.38(2) . ?
C6 C7 1.38(3) . ?
C6 Ir1 2.080(14) . ?
C7 N4 1.35(2) . ?
C7 H7 0.9500 . ?
C8 N4 1.34(2) . ?
C8 N5 1.34(2) . ?
C8 N3 1.40(2) . ?
C9 N5 1.48(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.46(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.44(3) . ?
C11 C12 1.44(3) . ?
C11 C16 1.52(3) . ?
C11 Ir1 2.204(17) . ?
C12 C13 1.44(3) . ?
C12 C17 1.49(2) . ?
C12 Ir1 2.155(16) . ?
C13 C14 1.44(3) . ?
C13 C18 1.50(3) . ?
C13 Ir1 2.136(17) . ?
C14 C15 1.41(3) . ?
C14 C19 1.52(3) . ?
C14 Ir1 2.133(16) . ?
C15 C20 1.54(3) . ?
C15 Ir1 2.213(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N1 Ir1 2.138(14) . ?
N2 Pt1 2.012(16) . ?
N3 Pt1 2.042(15) . ?
Cl1 Pt1 2.299(4) . ?
Cl2 Pt1 2.297(4) . ?
Cl3 Ir1 2.397(4) . ?
C21 Cl5 1.73(2) . ?
C21 Cl6 1.75(2) . ?
C21 Cl4 1.80(2) . ?
C21 H21 1.0000 . ?
C22 Cl7 1.73(3) . ?
C22 Cl9 1.75(3) . ?
C22 Cl8 1.86(3) . ?
C22 H22 1.0000 . ?

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 C1 C2 121.3(18) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 116.9(17) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
N2 C3 C2 117.8(17) . . ?
N2 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
N2 C4 N1 123.3(15) . . ?
N2 C4 C5 119.3(15) . . ?
N1 C4 C5 117.3(14) . . ?
C6 C5 N3 130.3(15) . . ?
C6 C5 C4 116.2(15) . . ?
N3 C5 C4 113.0(14) . . ?
C5 C6 C7 110.7(14) . . ?
C5 C6 Ir1 114.7(11) . . ?
C7 C6 Ir1 134.5(12) . . ?
N4 C7 C6 123.2(15) . . ?
N4 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
N4 C8 N5 118.5(15) . . ?
N4 C8 N3 121.2(14) . . ?
N5 C8 N3 120.2(15) . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 106.7(15) . . ?
C15 C11 C16 123.2(18) . . ?
C12 C11 C16 129.6(18) . . ?
C15 C11 Ir1 71.4(9) . . ?
C12 C11 Ir1 68.8(9) . . ?
C16 C11 Ir1 131.4(15) . . ?
C13 C12 C11 108.6(15) . . ?
C13 C12 C17 125.3(18) . . ?
C11 C12 C17 126.0(18) . . ?
C13 C12 Ir1 69.7(9) . . ?
C11 C12 Ir1 72.5(10) . . ?
C17 C12 Ir1 127.1(11) . . ?
C14 C13 C12 106.9(17) . . ?
C14 C13 C18 127.4(18) . . ?
C12 C13 C18 125.6(19) . . ?
C14 C13 Ir1 70.2(9) . . ?
C12 C13 Ir1 71.1(9) . . ?
C18 C13 Ir1 126.8(12) . . ?
C15 C14 C13 108.7(16) . . ?
C15 C14 C19 125.6(19) . . ?
C13 C14 C19 125.3(19) . . ?
C15 C14 Ir1 74.1(10) . . ?
C13 C14 Ir1 70.4(9) . . ?
C19 C14 Ir1 127.1(13) . . ?
C14 C15 C11 109.0(16) . . ?
C14 C15 C20 125.2(18) . . ?
C11 C15 C20 125.7(18) . . ?
C14 C15 Ir1 68.0(9) . . ?
C11 C15 Ir1 70.7(10) . . ?
C20 C15 Ir1 125.7(13) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 N1 C4 119.4(15) . . ?
C1 N1 Ir1 127.7(12) . . ?
C4 N1 Ir1 112.9(11) . . ?
C4 N2 C3 121.0(17) . . ?
C4 N2 Pt1 110.1(12) . . ?
C3 N2 Pt1 128.5(13) . . ?
C5 N3 C8 111.0(14) . . ?
C5 N3 Pt1 110.1(10) . . ?
C8 N3 Pt1 138.7(11) . . ?
C8 N4 C7 120.0(15) . . ?
C8 N5 C10 118.3(15) . . ?
C8 N5 C9 122.9(16) . . ?
C10 N5 C9 113.4(15) . . ?
C6 Ir1 C14 104.6(7) . . ?
C6 Ir1 C13 98.6(6) . . ?
C14 Ir1 C13 39.4(7) . . ?
C6 Ir1 N1 78.3(5) . . ?
C14 Ir1 N1 162.3(6) . . ?
C13 Ir1 N1 123.2(6) . . ?
C6 Ir1 C12 126.9(7) . . ?
C14 Ir1 C12 65.3(6) . . ?
C13 Ir1 C12 39.3(7) . . ?
N1 Ir1 C12 98.7(5) . . ?
C6 Ir1 C11 163.8(7) . . ?
C14 Ir1 C11 64.7(7) . . ?
C13 Ir1 C11 65.4(7) . . ?
N1 Ir1 C11 108.2(6) . . ?
C12 Ir1 C11 38.7(7) . . ?
C6 Ir1 C15 138.3(6) . . ?
C14 Ir1 C15 37.9(7) . . ?
C13 Ir1 C15 64.4(6) . . ?
N1 Ir1 C15 143.3(6) . . ?
C12 Ir1 C15 63.9(6) . . ?
C11 Ir1 C15 38.0(7) . . ?
C6 Ir1 Cl3 89.3(4) . . ?
C14 Ir1 Cl3 113.4(5) . . ?
C13 Ir1 Cl3 152.8(5) . . ?
N1 Ir1 Cl3 83.9(4) . . ?
C12 Ir1 Cl3 143.7(5) . . ?
C11 Ir1 Cl3 105.9(5) . . ?
C15 Ir1 Cl3 92.6(4) . . ?
N2 Pt1 N3 81.2(5) . . ?
N2 Pt1 Cl2 92.1(4) . . ?
N3 Pt1 Cl2 172.5(4) . . ?
N2 Pt1 Cl1 173.0(4) . . ?
N3 Pt1 Cl1 97.3(4) . . ?
Cl2 Pt1 Cl1 88.99(15) . . ?
Cl5 C21 Cl6 111.3(12) . . ?
Cl5 C21 Cl4 109.2(12) . . ?
Cl6 C21 Cl4 108.7(11) . . ?
Cl5 C21 H21 109.2 . . ?
Cl6 C21 H21 109.2 . . ?
Cl4 C21 H21 109.2 . . ?
Cl7 C22 Cl9 114.5(17) . . ?
Cl7 C22 Cl8 104.1(16) . . ?
Cl9 C22 Cl8 108.5(12) . . ?
Cl7 C22 H22 109.8 . . ?
Cl9 C22 H22 109.8 . . ?
Cl8 C22 H22 109.8 . . ?

_refine_diff_density_max         4.306
_refine_diff_density_min         -3.600
_refine_diff_density_rms         0.576

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1573825'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H25 Cl Ir N5'
_chemical_formula_weight         563.10

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1438(3)
_cell_length_b                   8.2819(1)
_cell_length_c                   15.3025(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.993(2)
_cell_angle_gamma                90
_cell_volume                     2066.44(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6321
_cell_measurement_theta_min      5.4250
_cell_measurement_theta_max      62.5930

_exptl_crystal_description       'transparent prism'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    13.805
_shelx_estimated_absorpt_T_min   0.070
_shelx_estimated_absorpt_T_max   0.219
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_T_max  0.323
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_reflns_number            12704
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.426
_diffrn_reflns_theta_max         62.656
_diffrn_reflns_theta_full        62.656
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3295
_reflns_number_gt                3132
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+10.0607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3295
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
C1 C 0.6932(4) 0.2987(8) 0.6144(4) 0.0308(12) Uani 1 1 d . . . . .
H1 H 0.7335 0.3656 0.6549 0.037 Uiso 1 1 calc R U . . .
C2 C 0.6178(4) 0.2792(8) 0.6282(5) 0.0351(14) Uani 1 1 d . . . . .
H2 H 0.6050 0.3334 0.6768 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5618(4) 0.1785(7) 0.5693(4) 0.0322(13) Uani 1 1 d . . . . .
H3 H 0.5098 0.1629 0.5781 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6513(3) 0.1263(6) 0.4895(3) 0.0220(10) Uani 1 1 d . . . . .
C5 C 0.6771(3) 0.0489(6) 0.4166(3) 0.0225(11) Uani 1 1 d . . . . .
C6 C 0.7560(3) 0.0871(7) 0.4167(3) 0.0243(11) Uani 1 1 d . . . . .
C7 C 0.7785(4) 0.0072(8) 0.3479(4) 0.0329(13) Uani 1 1 d . . . . .
H7 H 0.8328 0.0227 0.3456 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6533(3) -0.1136(7) 0.2924(4) 0.0271(12) Uani 1 1 d . . . . .
C9 C 0.6278(5) -0.2747(9) 0.1529(5) 0.0495(19) Uani 1 1 d . . . . .
H9A H 0.6297 -0.1870 0.1106 0.074 Uiso 1 1 calc R U . . .
H9B H 0.5886 -0.3570 0.1201 0.074 Uiso 1 1 calc R U . . .
H9C H 0.6824 -0.3233 0.1773 0.074 Uiso 1 1 calc R U . . .
C10 C 0.5207(6) -0.2416(12) 0.2293(8) 0.077(4) Uani 1 1 d . . . . .
H10A H 0.5225 -0.2818 0.2902 0.116 Uiso 1 1 calc R U . . .
H10B H 0.4945 -0.3223 0.1827 0.116 Uiso 1 1 calc R U . . .
H10C H 0.4891 -0.1410 0.2165 0.116 Uiso 1 1 calc R U . . .
C11 C 0.8837(6) 0.4725(10) 0.5813(5) 0.055(2) Uani 1 1 d . . . . .
C12 C 0.8259(4) 0.5052(8) 0.4994(5) 0.0427(16) Uani 1 1 d . . . . .
C13 C 0.8432(4) 0.4282(8) 0.4273(4) 0.0399(16) Uani 1 1 d . . . . .
C14 C 0.9183(6) 0.3318(8) 0.4687(8) 0.072(3) Uani 1 1 d . . . . .
C15 C 0.9392(5) 0.3715(11) 0.5681(6) 0.068(3) Uani 1 1 d . . . . .
C16 C 0.8832(7) 0.5579(12) 0.6703(6) 0.080(3) Uani 1 1 d . . . . .
H16A H 0.9181 0.4984 0.7233 0.120 Uiso 1 1 calc R U . . .
H16B H 0.8270 0.5616 0.6734 0.120 Uiso 1 1 calc R U . . .
H16C H 0.9041 0.6681 0.6708 0.120 Uiso 1 1 calc R U . . .
C17 C 0.7547(9) 0.6183(11) 0.4872(14) 0.143(7) Uani 1 1 d . . . . .
H17A H 0.7393 0.6208 0.5437 0.214 Uiso 1 1 calc R U . . .
H17B H 0.7080 0.5808 0.4362 0.214 Uiso 1 1 calc R U . . .
H17C H 0.7704 0.7271 0.4737 0.214 Uiso 1 1 calc R U . . .
C18 C 0.7980(9) 0.4454(17) 0.3263(6) 0.142(7) Uani 1 1 d . . . . .
H18A H 0.7389 0.4512 0.3171 0.213 Uiso 1 1 calc R U . . .
H18B H 0.8097 0.3520 0.2931 0.213 Uiso 1 1 calc R U . . .
H18C H 0.8159 0.5443 0.3029 0.213 Uiso 1 1 calc R U . . .
C19 C 0.9628(12) 0.2375(13) 0.4145(18) 0.214(14) Uani 1 1 d . . . . .
H19A H 0.9320 0.2432 0.3490 0.321 Uiso 1 1 calc R U . . .
H19B H 0.9678 0.1245 0.4345 0.321 Uiso 1 1 calc R U . . .
H19C H 1.0176 0.2834 0.4249 0.321 Uiso 1 1 calc R U . . .
C20 C 1.0145(6) 0.2938(19) 0.6346(15) 0.199(12) Uani 1 1 d . . . . .
H20A H 1.0563 0.3766 0.6595 0.299 Uiso 1 1 calc R U . . .
H20B H 1.0363 0.2118 0.6023 0.299 Uiso 1 1 calc R U . . .
H20C H 0.9994 0.2430 0.6849 0.299 Uiso 1 1 calc R U . . .
Cl1 Cl 0.86358(9) 0.01623(17) 0.61481(9) 0.0336(3) Uani 1 1 d . . . . .
Ir1 Ir 0.82094(2) 0.24398(2) 0.51459(2) 0.02172(13) Uani 1 1 d . . . . .
N1 N 0.7102(3) 0.2242(6) 0.5445(3) 0.0267(10) Uani 1 1 d . . . . .
N2 N 0.5783(3) 0.1017(6) 0.4997(3) 0.0277(10) Uani 1 1 d . . . . .
N3 N 0.6244(3) -0.0502(6) 0.3568(3) 0.0260(10) Uani 1 1 d . . . . .
N4 N 0.7293(3) -0.0891(6) 0.2853(3) 0.0327(11) Uani 1 1 d . . . . .
N5 N 0.6027(4) -0.2117(7) 0.2274(4) 0.0387(12) 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
C1 N1 1.342(8) . ?
C1 C2 1.383(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(9) . ?
C2 H2 0.9500 . ?
C3 N2 1.344(8) . ?
C3 H3 0.9500 . ?
C4 N2 1.324(7) . ?
C4 N1 1.365(7) . ?
C4 C5 1.467(8) . ?
C5 N3 1.348(7) . ?
C5 C6 1.389(8) . ?
C6 C7 1.397(8) . ?
C6 Ir1 2.035(5) . ?
C7 N4 1.329(8) . ?
C7 H7 0.9500 . ?
C8 N3 1.339(7) . ?
C8 N4 1.355(8) . ?
C8 N5 1.367(8) . ?
C9 N5 1.436(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.437(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.329(13) . ?
C11 C12 1.363(11) . ?
C11 C16 1.537(11) . ?
C11 Ir1 2.259(7) . ?
C12 C13 1.383(10) . ?
C12 C17 1.504(13) . ?
C12 Ir1 2.180(6) . ?
C13 C14 1.480(12) . ?
C13 C18 1.507(10) . ?
C13 Ir1 2.138(6) . ?
C14 C15 1.487(14) . ?
C14 C19 1.507(12) . ?
C14 Ir1 2.128(6) . ?
C15 C20 1.518(12) . ?
C15 Ir1 2.207(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Cl1 Ir1 2.3983(13) . ?
Ir1 N1 2.092(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
N1 C1 C2 120.7(5) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 117.8(6) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
N2 C3 C2 122.0(5) . . ?
N2 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
N2 C4 N1 124.4(5) . . ?
N2 C4 C5 122.7(5) . . ?
N1 C4 C5 112.9(5) . . ?
N3 C5 C6 126.0(5) . . ?
N3 C5 C4 119.1(5) . . ?
C6 C5 C4 114.9(5) . . ?
C5 C6 C7 112.8(5) . . ?
C5 C6 Ir1 117.2(4) . . ?
C7 C6 Ir1 129.9(4) . . ?
N4 C7 C6 124.4(5) . . ?
N4 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
N3 C8 N4 125.7(5) . . ?
N3 C8 N5 118.2(5) . . ?
N4 C8 N5 116.1(5) . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 109.6(7) . . ?
C15 C11 C16 128.7(9) . . ?
C12 C11 C16 121.4(9) . . ?
C15 C11 Ir1 70.5(4) . . ?
C12 C11 Ir1 69.0(4) . . ?
C16 C11 Ir1 130.8(5) . . ?
C11 C12 C13 111.6(7) . . ?
C11 C12 C17 124.7(10) . . ?
C13 C12 C17 123.6(10) . . ?
C11 C12 Ir1 75.3(4) . . ?
C13 C12 Ir1 69.7(4) . . ?
C17 C12 Ir1 125.0(5) . . ?
C12 C13 C14 106.2(6) . . ?
C12 C13 C18 127.3(10) . . ?
C14 C13 C18 126.4(10) . . ?
C12 C13 Ir1 73.0(4) . . ?
C14 C13 Ir1 69.3(4) . . ?
C18 C13 Ir1 125.0(5) . . ?
C13 C14 C15 102.8(6) . . ?
C13 C14 C19 124.5(14) . . ?
C15 C14 C19 132.3(14) . . ?
C13 C14 Ir1 70.1(3) . . ?
C15 C14 Ir1 72.8(4) . . ?
C19 C14 Ir1 125.9(5) . . ?
C11 C15 C14 109.7(7) . . ?
C11 C15 C20 131.7(13) . . ?
C14 C15 C20 118.6(14) . . ?
C11 C15 Ir1 74.9(4) . . ?
C14 C15 Ir1 67.1(4) . . ?
C20 C15 Ir1 122.6(6) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 Ir1 N1 77.5(2) . . ?
C6 Ir1 C14 106.4(3) . . ?
N1 Ir1 C14 162.9(3) . . ?
C6 Ir1 C13 99.1(2) . . ?
N1 Ir1 C13 122.8(2) . . ?
C14 Ir1 C13 40.6(3) . . ?
C6 Ir1 C12 125.9(2) . . ?
N1 Ir1 C12 99.7(2) . . ?
C14 Ir1 C12 64.2(3) . . ?
C13 Ir1 C12 37.3(3) . . ?
C6 Ir1 C15 144.1(4) . . ?
N1 Ir1 C15 138.4(4) . . ?
C14 Ir1 C15 40.1(4) . . ?
C13 Ir1 C15 64.5(2) . . ?
C12 Ir1 C15 60.2(3) . . ?
C6 Ir1 C11 160.6(2) . . ?
N1 Ir1 C11 107.7(3) . . ?
C14 Ir1 C11 63.3(3) . . ?
C13 Ir1 C11 62.1(2) . . ?
C12 Ir1 C11 35.7(3) . . ?
C15 Ir1 C11 34.6(3) . . ?
C6 Ir1 Cl1 87.58(15) . . ?
N1 Ir1 Cl1 85.20(14) . . ?
C14 Ir1 Cl1 111.4(3) . . ?
C13 Ir1 Cl1 152.0(2) . . ?
C12 Ir1 Cl1 146.5(2) . . ?
C15 Ir1 Cl1 94.33(19) . . ?
C11 Ir1 Cl1 111.2(2) . . ?
C1 N1 C4 117.6(5) . . ?
C1 N1 Ir1 125.0(4) . . ?
C4 N1 Ir1 117.4(4) . . ?
C4 N2 C3 117.3(5) . . ?
C8 N3 C5 114.6(5) . . ?
C7 N4 C8 116.4(5) . . ?
C8 N5 C9 121.0(6) . . ?
C8 N5 C10 119.5(6) . . ?
C9 N5 C10 119.3(6) . . ?

_refine_diff_density_max         1.700
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.171

