# 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. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1556942'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H48 Cl Ir N2 Si'
_chemical_formula_sum            'C34 H48 Cl Ir N2 Si'
_chemical_formula_weight         740.48

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'
Si Si 0.2541 0.3302 '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                   11.5766(3)
_cell_length_b                   17.2082(3)
_cell_length_c                   17.1087(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.784(3)
_cell_angle_gamma                90
_cell_volume                     3245.40(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8814
_cell_measurement_theta_min      3.7080
_cell_measurement_theta_max      69.4590

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    9.249
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.208
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (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_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16086
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.736
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_full        62.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5173
_reflns_number_gt                4496
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2016)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0834P)²+0.1721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5173
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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 0.1577(6) 0.0671(4) 0.4110(5) 0.0531(19) Uani 1 1 d . . . . .
H1A H 0.2295 0.0852 0.3974 0.080 Uiso 1 1 calc R U . . .
H1B H 0.1244 0.0210 0.3781 0.080 Uiso 1 1 calc R U . . .
H1C H 0.1805 0.0537 0.4694 0.080 Uiso 1 1 calc R U . . .
C2 C 0.0251(8) 0.1534(5) 0.3013(4) 0.058(2) Uani 1 1 d . . . . .
H2A H -0.0386 0.1930 0.2899 0.086 Uiso 1 1 calc R U . . .
H2B H -0.0055 0.1072 0.2679 0.086 Uiso 1 1 calc R U . . .
H2C H 0.0957 0.1738 0.2879 0.086 Uiso 1 1 calc R U . . .
C3 C -0.0479(7) 0.1022(4) 0.4161(5) 0.0528(19) Uani 1 1 d . . . . .
H3A H -0.0236 0.0915 0.4751 0.079 Uiso 1 1 calc R U . . .
H3B H -0.0788 0.0545 0.3856 0.079 Uiso 1 1 calc R U . . .
H3C H -0.1116 0.1420 0.4025 0.079 Uiso 1 1 calc R U . . .
C4 C 0.0620(6) 0.1315(3) 0.3924(4) 0.0388(15) Uani 1 1 d . . . . .
C5 C 0.0730(6) 0.2673(4) 0.4546(4) 0.0307(13) Uani 1 1 d . . . . .
C6 C -0.0397(6) 0.3045(4) 0.4003(4) 0.0316(13) Uani 1 1 d . . . . .
C7 C -0.0291(6) 0.3520(4) 0.3379(4) 0.0435(16) Uani 1 1 d . . . . .
H7 H 0.0478 0.3615 0.3307 0.052 Uiso 1 1 calc R U . . .
C8 C -0.1361(7) 0.3864(5) 0.2846(5) 0.0542(19) Uani 1 1 d . . . . .
H8 H -0.1312 0.4195 0.2413 0.065 Uiso 1 1 calc R U . . .
C9 C -0.2449(7) 0.3719(5) 0.2959(5) 0.056(2) Uani 1 1 d . . . . .
H9 H -0.3158 0.3955 0.2604 0.067 Uiso 1 1 calc R U . . .
C10 C -0.2546(6) 0.3234(5) 0.3580(5) 0.0514(18) Uani 1 1 d . . . . .
H10 H -0.3318 0.3129 0.3642 0.062 Uiso 1 1 calc R U . . .
C11 C -0.1510(6) 0.2900(4) 0.4113(5) 0.0418(16) Uani 1 1 d . . . . .
H11 H -0.1567 0.2575 0.4549 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1564(5) 0.3774(3) 0.5584(4) 0.0355(14) Uani 1 1 d . . . . .
C13 C 0.2106(7) 0.4335(4) 0.5101(6) 0.0555(19) Uani 1 1 d . . . . .
H13A H 0.2873 0.4123 0.5062 0.083 Uiso 1 1 calc R U . . .
H13B H 0.2256 0.4838 0.5381 0.083 Uiso 1 1 calc R U . . .
H13C H 0.1539 0.4403 0.4548 0.083 Uiso 1 1 calc R U . . .
C14 C 0.2395(7) 0.3713(4) 0.6468(5) 0.054(2) Uani 1 1 d . . . . .
H14A H 0.2072 0.3323 0.6763 0.081 Uiso 1 1 calc R U . . .
H14B H 0.2436 0.4218 0.6740 0.081 Uiso 1 1 calc R U . . .
H14C H 0.3210 0.3559 0.6468 0.081 Uiso 1 1 calc R U . . .
C15 C 0.0316(6) 0.4056(4) 0.5607(5) 0.0443(16) Uani 1 1 d . . . . .
H15A H -0.0190 0.4183 0.5049 0.067 Uiso 1 1 calc R U . . .
H15B H 0.0417 0.4519 0.5954 0.067 Uiso 1 1 calc R U . . .
H15C H -0.0076 0.3644 0.5831 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2432(5) 0.1431(3) 0.6153(3) 0.0307(12) Uani 1 1 d . . . . .
C17 C 0.1538(5) 0.1291(3) 0.6530(4) 0.0331(13) Uani 1 1 d . . . . .
C18 C 0.1710(6) 0.0703(3) 0.7104(4) 0.0363(14) Uani 1 1 d . . . . .
H18 H 0.1093 0.0604 0.7351 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2765(6) 0.0246(3) 0.7334(4) 0.0384(14) Uani 1 1 d . . . . .
C20 C 0.3638(6) 0.0392(3) 0.6947(4) 0.0372(14) Uani 1 1 d . . . . .
H20 H 0.4361 0.0092 0.7094 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3486(6) 0.0962(3) 0.6353(4) 0.0330(13) Uani 1 1 d . . . . .
C22 C 0.4418(6) 0.1064(3) 0.5898(4) 0.0342(13) Uani 1 1 d . . . . .
H22A H 0.4251 0.0670 0.5456 0.041 Uiso 1 1 calc R U . . .
H22B H 0.5228 0.0948 0.6286 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2932(7) -0.0381(4) 0.7964(5) 0.0529(18) Uani 1 1 d . . . . .
H23A H 0.2350 -0.0801 0.7745 0.079 Uiso 1 1 calc R U . . .
H23B H 0.2794 -0.0168 0.8459 0.079 Uiso 1 1 calc R U . . .
H23C H 0.3759 -0.0586 0.8100 0.079 Uiso 1 1 calc R U . . .
C24 C 0.0400(6) 0.1779(4) 0.6339(4) 0.0402(15) Uani 1 1 d . . . . .
H24A H -0.0051 0.1647 0.6721 0.060 Uiso 1 1 calc R U . . .
H24B H -0.0107 0.1677 0.5775 0.060 Uiso 1 1 calc R U . . .
H24C H 0.0621 0.2331 0.6397 0.060 Uiso 1 1 calc R U . . .
C25 C 0.5316(6) 0.3104(4) 0.4773(4) 0.0340(13) Uani 1 1 d . . . . .
C26 C 0.4471(6) 0.2647(4) 0.4166(4) 0.0318(13) Uani 1 1 d . . . . .
C27 C 0.4879(6) 0.1867(4) 0.4244(4) 0.0327(13) Uani 1 1 d . . . . .
C28 C 0.6054(6) 0.1843(4) 0.4881(4) 0.0349(14) Uani 1 1 d . . . . .
C29 C 0.6308(6) 0.2593(4) 0.5203(4) 0.0357(14) Uani 1 1 d . . . . .
C30 C 0.5327(6) 0.3972(4) 0.4877(5) 0.0437(16) Uani 1 1 d . . . . .
H30A H 0.5977 0.4197 0.4692 0.066 Uiso 1 1 calc R U . . .
H30B H 0.5468 0.4099 0.5457 0.066 Uiso 1 1 calc R U . . .
H30C H 0.4545 0.4187 0.4549 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3400(6) 0.2956(4) 0.3500(4) 0.0399(16) Uani 1 1 d . . . . .
H31A H 0.3650 0.3091 0.3019 0.060 Uiso 1 1 calc R U . . .
H31B H 0.3087 0.3420 0.3699 0.060 Uiso 1 1 calc R U . . .
H31C H 0.2764 0.2559 0.3349 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4419(7) 0.1230(4) 0.3627(4) 0.0443(16) Uani 1 1 d . . . . .
H32A H 0.3541 0.1287 0.3377 0.066 Uiso 1 1 calc R U . . .
H32B H 0.4595 0.0725 0.3902 0.066 Uiso 1 1 calc R U . . .
H32C H 0.4820 0.1264 0.3200 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6825(6) 0.1129(4) 0.5126(5) 0.0462(16) Uani 1 1 d . . . . .
H33A H 0.7314 0.1057 0.4754 0.069 Uiso 1 1 calc R U . . .
H33B H 0.6301 0.0674 0.5094 0.069 Uiso 1 1 calc R U . . .
H33C H 0.7361 0.1188 0.5690 0.069 Uiso 1 1 calc R U . . .
C34 C 0.7373(6) 0.2847(4) 0.5911(5) 0.0428(18) Uani 1 1 d . . . . .
H34A H 0.7090 0.2995 0.6375 0.064 Uiso 1 1 calc R U . . .
H34B H 0.7767 0.3294 0.5744 0.064 Uiso 1 1 calc R U . . .
H34C H 0.7954 0.2418 0.6074 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 0.50799(14) 0.26344(9) 0.67625(9) 0.0369(3) Uani 1 1 d . . . . .
Ir1 Ir 0.45067(2) 0.21720(2) 0.53631(2) 0.02772(14) Uani 1 1 d . . . . .
N1 N 0.1190(5) 0.1985(3) 0.4448(3) 0.0321(11) Uani 1 1 d . . . . .
N2 N 0.1503(5) 0.2986(3) 0.5225(3) 0.0308(11) Uani 1 1 d . . . . .
Si1 Si 0.25485(15) 0.21444(8) 0.53487(10) 0.0269(4) 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 C4 1.531(10) . ?
C2 C4 1.532(10) . ?
C3 C4 1.533(10) . ?
C4 N1 1.485(8) . ?
C5 N1 1.330(9) . ?
C5 N2 1.344(8) . ?
C5 C6 1.495(8) . ?
C5 Si1 2.320(6) . ?
C6 C7 1.380(10) . ?
C6 C11 1.380(10) . ?
C7 C8 1.423(9) . ?
C8 C9 1.354(12) . ?
C9 C10 1.383(12) . ?
C10 C11 1.390(10) . ?
C12 N2 1.482(8) . ?
C12 C13 1.525(10) . ?
C12 C14 1.527(9) . ?
C12 C15 1.536(9) . ?
C16 C17 1.397(9) . ?
C16 C21 1.416(9) . ?
C16 Si1 1.879(6) . ?
C17 C18 1.381(9) . ?
C17 C24 1.511(9) . ?
C18 C19 1.404(9) . ?
C19 C20 1.391(10) . ?
C19 C23 1.495(9) . ?
C20 C21 1.384(9) . ?
C21 C22 1.521(9) . ?
C22 Ir1 2.130(6) . ?
C25 C26 1.426(9) . ?
C25 C29 1.455(9) . ?
C25 C30 1.504(9) . ?
C25 Ir1 2.247(6) . ?
C26 C27 1.415(10) . ?
C26 C31 1.502(9) . ?
C26 Ir1 2.194(6) . ?
C27 C28 1.461(10) . ?
C27 C32 1.502(9) . ?
C27 Ir1 2.152(6) . ?
C28 C29 1.399(10) . ?
C28 C33 1.501(9) . ?
C28 Ir1 2.261(6) . ?
C29 C34 1.505(10) . ?
C29 Ir1 2.302(6) . ?
Cl1 Ir1 2.4157(15) . ?
Ir1 Si1 2.2600(17) . ?
N1 Si1 1.855(5) . ?
N2 Si1 1.857(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 C4 C1 106.1(5) . . ?
N1 C4 C2 111.0(5) . . ?
C1 C4 C2 110.4(6) . . ?
N1 C4 C3 110.3(5) . . ?
C1 C4 C3 108.3(6) . . ?
C2 C4 C3 110.7(6) . . ?
N1 C5 N2 106.2(5) . . ?
N1 C5 C6 127.6(5) . . ?
N2 C5 C6 126.2(6) . . ?
N1 C5 Si1 53.1(3) . . ?
N2 C5 Si1 53.2(3) . . ?
C6 C5 Si1 176.4(5) . . ?
C7 C6 C11 121.3(6) . . ?
C7 C6 C5 117.9(6) . . ?
C11 C6 C5 120.8(6) . . ?
C6 C7 C8 118.5(7) . . ?
C9 C8 C7 119.8(7) . . ?
C8 C9 C10 121.2(6) . . ?
C9 C10 C11 119.9(7) . . ?
C6 C11 C10 119.3(7) . . ?
N2 C12 C13 109.2(5) . . ?
N2 C12 C14 106.5(5) . . ?
C13 C12 C14 110.0(6) . . ?
N2 C12 C15 111.9(5) . . ?
C13 C12 C15 111.1(5) . . ?
C14 C12 C15 108.0(6) . . ?
C17 C16 C21 119.7(5) . . ?
C17 C16 Si1 132.8(4) . . ?
C21 C16 Si1 107.5(4) . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 C24 119.2(6) . . ?
C16 C17 C24 121.6(5) . . ?
C17 C18 C19 122.4(6) . . ?
C20 C19 C18 117.4(6) . . ?
C20 C19 C23 121.4(6) . . ?
C18 C19 C23 121.2(7) . . ?
C21 C20 C19 122.0(6) . . ?
C20 C21 C16 119.3(6) . . ?
C20 C21 C22 120.4(5) . . ?
C16 C21 C22 120.3(5) . . ?
C21 C22 Ir1 117.3(4) . . ?
C26 C25 C29 107.1(6) . . ?
C26 C25 C30 127.8(6) . . ?
C29 C25 C30 124.3(6) . . ?
C26 C25 Ir1 69.2(3) . . ?
C29 C25 Ir1 73.4(4) . . ?
C30 C25 Ir1 130.2(5) . . ?
C27 C26 C25 108.6(6) . . ?
C27 C26 C31 125.6(6) . . ?
C25 C26 C31 125.5(6) . . ?
C27 C26 Ir1 69.4(3) . . ?
C25 C26 Ir1 73.3(4) . . ?
C31 C26 Ir1 128.0(5) . . ?
C26 C27 C28 107.8(5) . . ?
C26 C27 C32 126.1(6) . . ?
C28 C27 C32 123.6(6) . . ?
C26 C27 Ir1 72.6(3) . . ?
C28 C27 Ir1 74.8(4) . . ?
C32 C27 Ir1 132.7(5) . . ?
C29 C28 C27 107.6(5) . . ?
C29 C28 C33 127.6(6) . . ?
C27 C28 C33 124.7(6) . . ?
C29 C28 Ir1 73.8(4) . . ?
C27 C28 Ir1 66.7(4) . . ?
C33 C28 Ir1 124.9(5) . . ?
C28 C29 C25 108.7(6) . . ?
C28 C29 C34 127.3(6) . . ?
C25 C29 C34 123.9(6) . . ?
C28 C29 Ir1 70.5(3) . . ?
C25 C29 Ir1 69.3(3) . . ?
C34 C29 Ir1 123.0(5) . . ?
C22 Ir1 C27 102.3(2) . . ?
C22 Ir1 C26 138.1(2) . . ?
C27 Ir1 C26 38.0(3) . . ?
C22 Ir1 C25 156.0(2) . . ?
C27 Ir1 C25 63.3(2) . . ?
C26 Ir1 C25 37.4(2) . . ?
C22 Ir1 Si1 78.80(17) . . ?
C27 Ir1 Si1 117.26(18) . . ?
C26 Ir1 Si1 105.36(18) . . ?
C25 Ir1 Si1 124.38(16) . . ?
C22 Ir1 C28 94.6(2) . . ?
C27 Ir1 C28 38.6(3) . . ?
C26 Ir1 C28 62.9(2) . . ?
C25 Ir1 C28 61.9(2) . . ?
Si1 Ir1 C28 153.47(18) . . ?
C22 Ir1 C29 119.8(2) . . ?
C27 Ir1 C29 62.3(2) . . ?
C26 Ir1 C29 62.0(3) . . ?
C25 Ir1 C29 37.3(2) . . ?
Si1 Ir1 C29 161.35(18) . . ?
C28 Ir1 C29 35.7(3) . . ?
C22 Ir1 Cl1 84.47(17) . . ?
C27 Ir1 Cl1 153.26(17) . . ?
C26 Ir1 Cl1 136.36(18) . . ?
C25 Ir1 Cl1 100.60(16) . . ?
Si1 Ir1 Cl1 89.35(6) . . ?
C28 Ir1 Cl1 115.81(17) . . ?
C29 Ir1 Cl1 91.70(18) . . ?
C5 N1 C4 130.2(5) . . ?
C5 N1 Si1 92.0(4) . . ?
C4 N1 Si1 136.3(4) . . ?
C5 N2 C12 131.3(5) . . ?
C5 N2 Si1 91.5(4) . . ?
C12 N2 Si1 136.0(4) . . ?
N1 Si1 N2 70.3(2) . . ?
N1 Si1 C16 106.2(2) . . ?
N2 Si1 C16 113.7(3) . . ?
N1 Si1 Ir1 127.25(19) . . ?
N2 Si1 Ir1 126.98(18) . . ?
C16 Si1 Ir1 107.59(19) . . ?
N1 Si1 C5 34.9(2) . . ?
N2 Si1 C5 35.4(2) . . ?
C16 Si1 C5 115.7(2) . . ?
Ir1 Si1 C5 136.40(18) . . ?

_refine_diff_density_max         2.300
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.184

_shelxl_version_number           2014-3

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

data_4_CH2Cl2_3
_database_code_depnum_ccdc_archive 'CCDC 1556944'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H68 Cl Ir N4 Si2, 3(C H2 Cl2)'
_chemical_formula_sum            'C51 H74 Cl7 Ir N4 Si2'
_chemical_formula_weight         1239.67

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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 '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                   10.0773(4)
_cell_length_b                   13.0942(4)
_cell_length_c                   22.7288(8)
_cell_angle_alpha                83.648(3)
_cell_angle_beta                 87.998(3)
_cell_angle_gamma                76.732(3)
_cell_volume                     2901.04(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12000
_cell_measurement_theta_min      3.8860
_cell_measurement_theta_max      69.2530

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    8.090
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24460
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.487
_diffrn_reflns_theta_max         69.423
_diffrn_reflns_theta_full        90.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.805
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.805
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.805
_reflns_number_total             10657
_reflns_number_gt                9468
_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 1.171.38.43 (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    'SIR-97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2016)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
One of the tert-butyl groups (C4) and one chlorine atom in two of the dichloromethane
solvent molecules (C49 and C50) found in the assymetric unit of 16097_lga230 were
disordered over two positions with a 56:44, 51:49 and 55:45, respectively, occupancy ratios,
requiring restraints on their geometrical and thermal parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+2.0883P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10657
_refine_ls_number_parameters     670
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.005
_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
Cl3 Cl 0.4811(8) 0.8037(13) 0.7769(4) 0.139(5) Uani 0.49(2) 1 d . U P A 1
Cl4 Cl 0.2659(8) 0.7342(6) 0.7426(6) 0.168(5) Uani 0.555(13) 1 d . U P B 1
C1 C 0.721(4) 0.141(3) 0.7015(13) 0.090(8) Uani 0.56(5) 1 d D . P C 1
H1A H 0.7599 0.1252 0.7413 0.134 Uiso 0.56(5) 1 calc R U P C 1
H1B H 0.6594 0.0944 0.6968 0.134 Uiso 0.56(5) 1 calc R U P C 1
H1C H 0.6704 0.2146 0.6959 0.134 Uiso 0.56(5) 1 calc R U P C 1
C2 C 0.920(3) 0.0086(10) 0.6657(18) 0.090(8) Uani 0.56(5) 1 d D . P C 1
H2A H 0.9924 -0.0030 0.6355 0.135 Uiso 0.56(5) 1 calc R U P C 1
H2B H 0.8606 -0.0403 0.6629 0.135 Uiso 0.56(5) 1 calc R U P C 1
H2C H 0.9609 -0.0036 0.7051 0.135 Uiso 0.56(5) 1 calc R U P C 1
C3 C 0.779(3) 0.148(2) 0.5934(8) 0.081(6) Uani 0.56(5) 1 d D . P C 1
H3A H 0.7260 0.2210 0.5883 0.122 Uiso 0.56(5) 1 calc R U P C 1
H3B H 0.7199 0.1001 0.5873 0.122 Uiso 0.56(5) 1 calc R U P C 1
H3C H 0.8541 0.1387 0.5645 0.122 Uiso 0.56(5) 1 calc R U P C 1
C4 C 0.836(2) 0.1227(10) 0.6554(9) 0.067(11) Uani 0.56(5) 1 d D . P C 1
Cl4A Cl 0.2055(9) 0.7656(7) 0.6911(4) 0.132(4) Uani 0.445(13) 1 d . U P B 2
Cl3A Cl 0.5129(11) 0.8926(17) 0.7803(4) 0.176(8) Uani 0.51(2) 1 d . U P A 2
C1A C 0.688(3) 0.172(3) 0.681(2) 0.087(10) Uani 0.44(5) 1 d D . P C 2
H1A1 H 0.6904 0.1858 0.7224 0.131 Uiso 0.44(5) 1 calc R U P C 2
H1A2 H 0.6295 0.1227 0.6775 0.131 Uiso 0.44(5) 1 calc R U P C 2
H1A3 H 0.6517 0.2384 0.6564 0.131 Uiso 0.44(5) 1 calc R U P C 2
C2A C 0.884(3) 0.025(3) 0.703(2) 0.097(12) Uani 0.44(5) 1 d D . P C 2
H2A1 H 0.9801 -0.0044 0.6945 0.145 Uiso 0.44(5) 1 calc R U P C 2
H2A2 H 0.8306 -0.0275 0.6977 0.145 Uiso 0.44(5) 1 calc R U P C 2
H2A3 H 0.8730 0.0433 0.7436 0.145 Uiso 0.44(5) 1 calc R U P C 2
C3A C 0.826(7) 0.095(4) 0.5969(12) 0.120(15) Uani 0.44(5) 1 d D . P C 2
H3A1 H 0.8026 0.1593 0.5694 0.180 Uiso 0.44(5) 1 calc R U P C 2
H3A2 H 0.7570 0.0535 0.5950 0.180 Uiso 0.44(5) 1 calc R U P C 2
H3A3 H 0.9154 0.0528 0.5859 0.180 Uiso 0.44(5) 1 calc R U P C 2
C4A C 0.832(2) 0.1242(15) 0.6600(9) 0.056(11) Uani 0.44(5) 1 d D . P C 2
C5 C 1.0419(6) 0.2063(4) 0.6445(2) 0.0483(13) Uani 1 1 d . . . . .
C6 C 1.1428(7) 0.1252(5) 0.6140(2) 0.0604(16) Uani 1 1 d . . . . .
C7 C 1.2325(8) 0.0452(5) 0.6456(3) 0.074(2) Uani 1 1 d . . . . .
H7 H 1.2294 0.0394 0.6876 0.088 Uiso 1 1 calc R U . . .
C8 C 1.3270(11) -0.0270(7) 0.6174(4) 0.105(4) Uani 1 1 d . . . . .
H8 H 1.3905 -0.0806 0.6400 0.126 Uiso 1 1 calc R U . . .
C9 C 1.3300(13) -0.0219(7) 0.5564(4) 0.118(4) Uani 1 1 d . . . . .
H9 H 1.3940 -0.0722 0.5365 0.142 Uiso 1 1 calc R U . . .
C10 C 1.2370(13) 0.0585(7) 0.5247(4) 0.112(4) Uani 1 1 d . . . . .
H10 H 1.2373 0.0630 0.4827 0.135 Uiso 1 1 calc R U . . .
C11 C 1.1445(10) 0.1317(5) 0.5531(3) 0.080(2) Uani 1 1 d . . . . .
H11 H 1.0822 0.1866 0.5308 0.096 Uiso 1 1 calc R U . . .
C12 C 1.1832(6) 0.3446(4) 0.6528(2) 0.0499(12) Uani 1 1 d . . . . .
C13 C 1.2699(6) 0.2980(5) 0.7070(3) 0.0620(15) Uani 1 1 d . . . . .
H13A H 1.2170 0.3161 0.7429 0.093 Uiso 1 1 calc R U . . .
H13B H 1.3516 0.3269 0.7055 0.093 Uiso 1 1 calc R U . . .
H13C H 1.2969 0.2211 0.7074 0.093 Uiso 1 1 calc R U . . .
C14 C 1.1311(7) 0.4624(5) 0.6544(3) 0.0610(15) Uani 1 1 d . . . . .
H14A H 1.0774 0.4921 0.6189 0.091 Uiso 1 1 calc R U . . .
H14B H 1.2085 0.4957 0.6557 0.091 Uiso 1 1 calc R U . . .
H14C H 1.0736 0.4755 0.6897 0.091 Uiso 1 1 calc R U . . .
C15 C 1.2693(7) 0.3255(6) 0.5969(3) 0.0675(17) Uani 1 1 d . . . . .
H15A H 1.3110 0.2501 0.5973 0.101 Uiso 1 1 calc R U . . .
H15B H 1.3410 0.3652 0.5954 0.101 Uiso 1 1 calc R U . . .
H15C H 1.2113 0.3491 0.5620 0.101 Uiso 1 1 calc R U . . .
C16 C 0.7584(5) 0.4223(4) 0.6390(2) 0.0409(10) Uani 1 1 d . . . . .
C17 C 0.7556(6) 0.4496(4) 0.5774(2) 0.0465(12) Uani 1 1 d . . . . .
C18 C 0.6414(6) 0.5230(4) 0.5529(2) 0.0514(13) Uani 1 1 d . . . . .
H18 H 0.6388 0.5419 0.5114 0.062 Uiso 1 1 calc R U . . .
C19 C 0.5324(6) 0.5687(4) 0.5875(3) 0.0526(13) Uani 1 1 d . . . . .
C20 C 0.5350(6) 0.5396(4) 0.6481(2) 0.0486(12) Uani 1 1 d . . . . .
H20 H 0.4603 0.5697 0.6720 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6459(5) 0.4664(4) 0.6743(2) 0.0432(11) Uani 1 1 d . . . . .
C22 C 0.6418(5) 0.4334(4) 0.7403(2) 0.0429(11) Uani 1 1 d . . . . .
H22A H 0.5864 0.3796 0.7467 0.052 Uiso 1 1 calc R U . . .
H22B H 0.5925 0.4956 0.7596 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4151(8) 0.6513(5) 0.5598(3) 0.0707(19) Uani 1 1 d . . . . .
H23A H 0.4236 0.7214 0.5682 0.106 Uiso 1 1 calc R U . . .
H23B H 0.3289 0.6379 0.5765 0.106 Uiso 1 1 calc R U . . .
H23C H 0.4166 0.6483 0.5169 0.106 Uiso 1 1 calc R U . . .
C24 C 0.8701(7) 0.4044(5) 0.5373(2) 0.0574(14) Uani 1 1 d . . . . .
H24A H 0.8517 0.4382 0.4968 0.086 Uiso 1 1 calc R U . . .
H24B H 0.8779 0.3283 0.5380 0.086 Uiso 1 1 calc R U . . .
H24C H 0.9556 0.4172 0.5508 0.086 Uiso 1 1 calc R U . . .
C25 C 1.0280(5) 0.5218(4) 0.9085(3) 0.0470(12) Uani 1 1 d . . . . .
H25A H 0.9793 0.5352 0.8708 0.071 Uiso 1 1 calc R U . . .
H25B H 1.0474 0.5877 0.9187 0.071 Uiso 1 1 calc R U . . .
H25C H 0.9713 0.4950 0.9397 0.071 Uiso 1 1 calc R U . . .
C26 C 1.2373(6) 0.4219(4) 0.9610(3) 0.0491(12) Uani 1 1 d . . . . .
H26A H 1.1834 0.3917 0.9921 0.074 Uiso 1 1 calc R U . . .
H26B H 1.2514 0.4891 0.9716 0.074 Uiso 1 1 calc R U . . .
H26C H 1.3258 0.3729 0.9569 0.074 Uiso 1 1 calc R U . . .
C27 C 1.2477(7) 0.4782(4) 0.8521(3) 0.0573(14) Uani 1 1 d . . . . .
H27A H 1.3361 0.4280 0.8507 0.086 Uiso 1 1 calc R U . . .
H27B H 1.2620 0.5477 0.8585 0.086 Uiso 1 1 calc R U . . .
H27C H 1.2004 0.4833 0.8146 0.086 Uiso 1 1 calc R U . . .
C28 C 1.1618(5) 0.4403(3) 0.9027(2) 0.0383(10) Uani 1 1 d . . . . .
C29 C 1.1935(4) 0.2436(3) 0.88925(19) 0.0329(9) Uani 1 1 d . . . . .
C30 C 1.3421(5) 0.2022(3) 0.9025(2) 0.0369(10) Uani 1 1 d . . . . .
C31 C 1.3822(5) 0.1626(4) 0.9598(2) 0.0434(11) Uani 1 1 d . . . . .
H31 H 1.3160 0.1613 0.9905 0.052 Uiso 1 1 calc R U . . .
C32 C 1.5195(5) 0.1250(4) 0.9721(3) 0.0483(12) Uani 1 1 d . . . . .
H32 H 1.5472 0.0975 1.0113 0.058 Uiso 1 1 calc R U . . .
C33 C 1.6155(5) 0.1270(4) 0.9281(3) 0.0529(13) Uani 1 1 d . . . . .
H33 H 1.7095 0.1018 0.9371 0.063 Uiso 1 1 calc R U . . .
C34 C 1.5765(6) 0.1656(5) 0.8705(3) 0.0571(14) Uani 1 1 d . . . . .
H34 H 1.6433 0.1657 0.8400 0.068 Uiso 1 1 calc R U . . .
C35 C 1.4385(5) 0.2044(4) 0.8576(2) 0.0454(11) Uani 1 1 d . . . . .
H35 H 1.4109 0.2320 0.8184 0.054 Uiso 1 1 calc R U . . .
C36 C 1.1220(5) 0.0772(3) 0.8651(2) 0.0366(10) Uani 1 1 d . . . . .
C37 C 1.2276(6) -0.0002(4) 0.9043(3) 0.0477(12) Uani 1 1 d . . . . .
H37A H 1.3178 0.0145 0.8959 0.071 Uiso 1 1 calc R U . . .
H37B H 1.2291 -0.0724 0.8963 0.071 Uiso 1 1 calc R U . . .
H37C H 1.2038 0.0076 0.9460 0.071 Uiso 1 1 calc R U . . .
C38 C 0.9831(6) 0.0508(4) 0.8767(3) 0.0481(12) Uani 1 1 d . . . . .
H38A H 0.9572 0.0569 0.9184 0.072 Uiso 1 1 calc R U . . .
H38B H 0.9879 -0.0216 0.8678 0.072 Uiso 1 1 calc R U . . .
H38C H 0.9148 0.0999 0.8514 0.072 Uiso 1 1 calc R U . . .
C39 C 1.1639(6) 0.0683(4) 0.8007(2) 0.0477(12) Uani 1 1 d . . . . .
H39A H 1.0971 0.1185 0.7752 0.072 Uiso 1 1 calc R U . . .
H39B H 1.1678 -0.0036 0.7913 0.072 Uiso 1 1 calc R U . . .
H39C H 1.2539 0.0844 0.7941 0.072 Uiso 1 1 calc R U . . .
C40 C 0.8531(5) 0.3087(3) 0.9377(2) 0.0342(9) Uani 1 1 d . . . . .
C41 C 0.8799(5) 0.2660(3) 0.9973(2) 0.0359(9) Uani 1 1 d . . . . .
C42 C 0.7740(5) 0.2780(4) 1.0381(2) 0.0383(10) Uani 1 1 d . . . . .
H42 H 0.7920 0.2488 1.0780 0.046 Uiso 1 1 calc R U . . .
C43 C 0.6415(5) 0.3316(4) 1.0227(2) 0.0387(10) Uani 1 1 d . . . . .
C44 C 0.6177(5) 0.3768(4) 0.9647(2) 0.0392(10) Uani 1 1 d . . . . .
H44 H 0.5288 0.4160 0.9538 0.047 Uiso 1 1 calc R U . . .
C45 C 0.7224(5) 0.3657(4) 0.9219(2) 0.0356(9) Uani 1 1 d . . . . .
C46 C 0.6949(5) 0.4178(4) 0.8598(2) 0.0403(10) Uani 1 1 d . . . . .
H46A H 0.6869 0.4943 0.8612 0.048 Uiso 1 1 calc R U . . .
H46B H 0.6041 0.4093 0.8489 0.048 Uiso 1 1 calc R U . . .
C47 C 0.5276(6) 0.3391(5) 1.0683(2) 0.0486(12) Uani 1 1 d . . . . .
H47A H 0.4509 0.3968 1.0548 0.073 Uiso 1 1 calc R U . . .
H47B H 0.5605 0.3527 1.1061 0.073 Uiso 1 1 calc R U . . .
H47C H 0.4975 0.2726 1.0735 0.073 Uiso 1 1 calc R U . . .
C48 C 1.0202(6) 0.2072(4) 1.0173(2) 0.0447(11) Uani 1 1 d . . . . .
H48A H 1.0196 0.1900 1.0604 0.067 Uiso 1 1 calc R U . . .
H48B H 1.0854 0.2514 1.0064 0.067 Uiso 1 1 calc R U . . .
H48C H 1.0468 0.1420 0.9981 0.067 Uiso 1 1 calc R U . . .
C49 C 0.6527(11) 0.8000(8) 0.8073(4) 0.104(3) Uani 1 1 d . . . . .
H49A H 0.6929 0.7252 0.8213 0.125 Uiso 1 1 calc R U . A 1
H49B H 0.7094 0.8194 0.7733 0.125 Uiso 1 1 calc R U . A 1
C50 C 0.0973(13) 0.7242(8) 0.7447(4) 0.107(3) Uani 1 1 d . . . . .
H50A H 0.0498 0.7579 0.7077 0.129 Uiso 1 1 calc R U . B 1
H50B H 0.0902 0.6497 0.7512 0.129 Uiso 1 1 calc R U . B 1
C51 C 0.2045(9) 0.3010(5) 0.3755(4) 0.077(2) Uani 1 1 d . . . . .
H51A H 0.1870 0.3468 0.3377 0.093 Uiso 1 1 calc R U . . .
H51B H 0.2390 0.3403 0.4041 0.093 Uiso 1 1 calc R U . . .
Cl1 Cl 0.86443(12) 0.55785(7) 0.76589(5) 0.0363(2) Uani 1 1 d . . . . .
Cl2 Cl 0.6765(5) 0.8735(4) 0.86337(19) 0.179(2) Uani 1 1 d . . . . .
Cl5 Cl 0.0333(4) 0.79034(17) 0.80329(10) 0.1155(9) Uani 1 1 d . . . . .
Cl6 Cl 0.3236(3) 0.18910(19) 0.36471(14) 0.1141(8) Uani 1 1 d . . . . .
Cl7 Cl 0.0497(3) 0.26834(18) 0.40322(10) 0.0986(7) Uani 1 1 d . . . . .
N1 N 0.9185(5) 0.1997(3) 0.66482(19) 0.0470(10) Uani 1 1 d D . . . .
N2 N 1.0586(4) 0.3011(3) 0.65446(18) 0.0433(9) Uani 1 1 d . . . . .
N3 N 1.1230(4) 0.3427(3) 0.88885(17) 0.0336(8) Uani 1 1 d . . . . .
N4 N 1.1042(4) 0.1875(3) 0.87740(17) 0.0340(8) Uani 1 1 d . . . . .
Ir1 Ir 0.83553(2) 0.36967(2) 0.78656(2) 0.03191(8) Uani 1 1 d . . . . .
Si1 Si 0.88746(13) 0.33281(9) 0.68985(5) 0.0358(3) Uani 1 1 d . . . . .
Si2 Si 0.96500(12) 0.30714(9) 0.87045(5) 0.0303(2) Uani 1 1 d . . . . .
H100 H 0.811(5) 0.273(4) 0.797(2) 0.028(11) Uiso 1 1 d . . . . .
H200 H 0.967(4) 0.330(3) 0.7810(16) 0.009(8) Uiso 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
Cl3 C49 1.873(15) . ?
Cl4 C50 1.732(14) . ?
C1 C4 1.528(17) . ?
C2 C4 1.536(15) . ?
C3 C4 1.515(16) . ?
C4 N1 1.483(13) . ?
Cl4A C50 1.732(12) . ?
Cl3A C49 1.716(14) . ?
C1A C4A 1.524(18) . ?
C2A C4A 1.534(17) . ?
C3A C4A 1.531(18) . ?
C4A N1 1.475(15) . ?
C5 N1 1.330(8) . ?
C5 N2 1.335(7) . ?
C5 C6 1.502(8) . ?
C5 Si1 2.305(5) . ?
C6 C7 1.369(9) . ?
C6 C11 1.378(8) . ?
C7 C8 1.374(10) . ?
C8 C9 1.381(11) . ?
C9 C10 1.391(13) . ?
C10 C11 1.374(10) . ?
C12 N2 1.491(7) . ?
C12 C14 1.515(8) . ?
C12 C13 1.522(8) . ?
C12 C15 1.524(8) . ?
C16 C17 1.406(7) . ?
C16 C21 1.413(8) . ?
C16 Si1 1.872(5) . ?
C17 C18 1.406(8) . ?
C17 C24 1.498(8) . ?
C18 C19 1.386(9) . ?
C19 C20 1.388(8) . ?
C19 C23 1.509(8) . ?
C20 C21 1.397(7) . ?
C21 C22 1.516(7) . ?
C22 Ir1 2.195(4) . ?
C25 C28 1.528(7) . ?
C26 C28 1.520(7) . ?
C27 C28 1.522(7) . ?
C28 N3 1.487(5) . ?
C29 N3 1.328(6) . ?
C29 N4 1.336(6) . ?
C29 C30 1.500(6) . ?
C29 Si2 2.300(4) . ?
C30 C31 1.386(7) . ?
C30 C35 1.386(7) . ?
C31 C32 1.384(7) . ?
C32 C33 1.370(9) . ?
C33 C34 1.386(9) . ?
C34 C35 1.396(8) . ?
C36 N4 1.470(6) . ?
C36 C39 1.519(7) . ?
C36 C38 1.525(7) . ?
C36 C37 1.526(7) . ?
C40 C45 1.394(7) . ?
C40 C41 1.419(6) . ?
C40 Si2 1.866(5) . ?
C41 C42 1.382(7) . ?
C41 C48 1.504(7) . ?
C42 C43 1.395(7) . ?
C43 C44 1.389(7) . ?
C43 C47 1.513(7) . ?
C44 C45 1.403(7) . ?
C45 C46 1.504(6) . ?
C46 Ir1 2.200(5) . ?
C49 Cl2 1.734(10) . ?
C50 Cl5 1.696(10) . ?
C51 Cl6 1.703(8) . ?
C51 Cl7 1.786(9) . ?
Cl1 Ir1 2.5380(9) . ?
N1 Si1 1.848(4) . ?
N2 Si1 1.855(5) . ?
N3 Si2 1.832(4) . ?
N4 Si2 1.844(4) . ?
Ir1 Si2 2.3120(11) . ?
Ir1 Si1 2.3190(12) . ?

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 C4 C3 108.5(13) . . ?
N1 C4 C1 104.8(16) . . ?
C3 C4 C1 110.6(19) . . ?
N1 C4 C2 111.6(13) . . ?
C3 C4 C2 111.4(14) . . ?
C1 C4 C2 109.8(17) . . ?
N1 C4A C1A 109(2) . . ?
N1 C4A C3A 113(2) . . ?
C1A C4A C3A 109(3) . . ?
N1 C4A C2A 109.2(14) . . ?
C1A C4A C2A 106(2) . . ?
C3A C4A C2A 110(2) . . ?
N1 C5 N2 106.8(4) . . ?
N1 C5 C6 127.3(5) . . ?
N2 C5 C6 125.8(6) . . ?
N1 C5 Si1 53.3(3) . . ?
N2 C5 Si1 53.6(3) . . ?
C6 C5 Si1 179.0(4) . . ?
C7 C6 C11 119.5(6) . . ?
C7 C6 C5 121.4(5) . . ?
C11 C6 C5 119.1(5) . . ?
C6 C7 C8 121.0(6) . . ?
C7 C8 C9 120.3(7) . . ?
C8 C9 C10 118.3(7) . . ?
C11 C10 C9 121.2(7) . . ?
C10 C11 C6 119.7(7) . . ?
N2 C12 C14 105.2(4) . . ?
N2 C12 C13 109.9(4) . . ?
C14 C12 C13 109.9(5) . . ?
N2 C12 C15 113.4(5) . . ?
C14 C12 C15 108.8(5) . . ?
C13 C12 C15 109.5(5) . . ?
C17 C16 C21 119.7(5) . . ?
C17 C16 Si1 133.0(4) . . ?
C21 C16 Si1 107.3(3) . . ?
C16 C17 C18 118.4(5) . . ?
C16 C17 C24 122.5(5) . . ?
C18 C17 C24 119.1(5) . . ?
C19 C18 C17 122.2(5) . . ?
C18 C19 C20 118.9(5) . . ?
C18 C19 C23 120.5(5) . . ?
C20 C19 C23 120.6(6) . . ?
C19 C20 C21 120.9(5) . . ?
C20 C21 C16 119.9(5) . . ?
C20 C21 C22 119.1(5) . . ?
C16 C21 C22 121.0(4) . . ?
C21 C22 Ir1 118.4(3) . . ?
N3 C28 C26 111.1(4) . . ?
N3 C28 C27 109.6(4) . . ?
C26 C28 C27 111.1(5) . . ?
N3 C28 C25 105.9(4) . . ?
C26 C28 C25 108.9(4) . . ?
C27 C28 C25 110.2(4) . . ?
N3 C29 N4 106.0(4) . . ?
N3 C29 C30 127.0(4) . . ?
N4 C29 C30 126.9(4) . . ?
N3 C29 Si2 52.8(2) . . ?
N4 C29 Si2 53.3(2) . . ?
C30 C29 Si2 179.1(3) . . ?
C31 C30 C35 120.3(5) . . ?
C31 C30 C29 119.6(4) . . ?
C35 C30 C29 120.1(4) . . ?
C32 C31 C30 119.6(5) . . ?
C33 C32 C31 120.5(5) . . ?
C32 C33 C34 120.4(5) . . ?
C33 C34 C35 119.7(5) . . ?
C30 C35 C34 119.5(5) . . ?
N4 C36 C39 109.1(4) . . ?
N4 C36 C38 105.8(4) . . ?
C39 C36 C38 110.4(4) . . ?
N4 C36 C37 113.5(4) . . ?
C39 C36 C37 108.9(4) . . ?
C38 C36 C37 109.1(4) . . ?
C45 C40 C41 119.5(4) . . ?
C45 C40 Si2 108.5(3) . . ?
C41 C40 Si2 132.0(4) . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 C48 119.1(4) . . ?
C40 C41 C48 121.8(4) . . ?
C41 C42 C43 122.2(4) . . ?
C44 C43 C42 118.2(4) . . ?
C44 C43 C47 121.4(5) . . ?
C42 C43 C47 120.3(4) . . ?
C43 C44 C45 121.2(5) . . ?
C40 C45 C44 119.7(4) . . ?
C40 C45 C46 120.1(4) . . ?
C44 C45 C46 120.2(4) . . ?
C45 C46 Ir1 121.1(3) . . ?
Cl3A C49 Cl2 93.1(7) . . ?
Cl2 C49 Cl3 123.2(7) . . ?
Cl5 C50 Cl4A 124.9(6) . . ?
Cl5 C50 Cl4 102.5(7) . . ?
Cl6 C51 Cl7 110.1(4) . . ?
C5 N1 C4A 133.8(11) . . ?
C5 N1 C4 130.2(10) . . ?
C5 N1 Si1 91.5(3) . . ?
C4A N1 Si1 133.9(11) . . ?
C4 N1 Si1 136.8(9) . . ?
C5 N2 C12 131.1(5) . . ?
C5 N2 Si1 91.0(4) . . ?
C12 N2 Si1 135.7(4) . . ?
C29 N3 C28 132.0(4) . . ?
C29 N3 Si2 92.0(3) . . ?
C28 N3 Si2 135.8(3) . . ?
C29 N4 C36 132.0(4) . . ?
C29 N4 Si2 91.2(3) . . ?
C36 N4 Si2 136.0(3) . . ?
C22 Ir1 C46 77.97(18) . . ?
C22 Ir1 Si2 153.13(14) . . ?
C46 Ir1 Si2 76.02(12) . . ?
C22 Ir1 Si1 76.49(14) . . ?
C46 Ir1 Si1 153.82(13) . . ?
Si2 Ir1 Si1 128.32(4) . . ?
C22 Ir1 Cl1 83.56(15) . . ?
C46 Ir1 Cl1 89.38(14) . . ?
Si2 Ir1 Cl1 102.70(4) . . ?
Si1 Ir1 Cl1 93.37(4) . . ?
N1 Si1 N2 70.6(2) . . ?
N1 Si1 C16 107.2(2) . . ?
N2 Si1 C16 111.9(2) . . ?
N1 Si1 C5 35.2(2) . . ?
N2 Si1 C5 35.4(2) . . ?
C16 Si1 C5 114.6(2) . . ?
N1 Si1 Ir1 124.56(15) . . ?
N2 Si1 Ir1 127.63(15) . . ?
C16 Si1 Ir1 109.27(17) . . ?
C5 Si1 Ir1 135.77(13) . . ?
N3 Si2 N4 70.76(16) . . ?
N3 Si2 C40 108.97(19) . . ?
N4 Si2 C40 109.63(19) . . ?
N3 Si2 C29 35.24(16) . . ?
N4 Si2 C29 35.52(16) . . ?
C40 Si2 C29 114.32(18) . . ?
N3 Si2 Ir1 126.50(13) . . ?
N4 Si2 Ir1 124.87(13) . . ?
C40 Si2 Ir1 110.41(15) . . ?
C29 Si2 Ir1 135.27(12) . . ?

_refine_diff_density_max         2.089
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.113

_shelxl_version_number           2014-3

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

data_3_toluene_05
_database_code_depnum_ccdc_archive 'CCDC 1556943'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H46 Cl Ir N2 Si, 0.5(C7 H8)'
_chemical_formula_sum            'C35.50 H50 Cl Ir N2 Si'
_chemical_formula_weight         760.51

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'
Si Si 0.2541 0.3302 '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                   20.2028(13)
_cell_length_b                   9.0196(3)
_cell_length_c                   20.2302(12)
_cell_angle_alpha                90
_cell_angle_beta                 114.903(7)
_cell_angle_gamma                90
_cell_volume                     3343.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6458
_cell_measurement_theta_min      4.3800
_cell_measurement_theta_max      69.1700

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    8.994
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (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_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16841
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.388
_diffrn_reflns_theta_max         69.694
_diffrn_reflns_theta_full        90.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.808
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.808
_reflns_number_total             6180
_reflns_number_gt                5022
_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 1.171.38.43 (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    'SIR-97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2016)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 The hydride ligand of 16098_lga211 could not be located and its position (trans to the Cl atom according to NMR analysis data) was calculated
with XHYDEX (A.G. Orpen, J. Chem . Soc., Dalton Trans., 1980, 2509) and further geometrical restraints were required.The toluene solvent molecules
found in the crystal unit cell were disordered about a centre of symmetry and required restraints on their geometrical and thermal parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+0.8300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6180
_refine_ls_number_parameters     380
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.037
_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 0.6310(4) 0.5504(8) 0.4217(4) 0.0546(16) Uani 1 1 d . . . . .
H1A H 0.6413 0.5889 0.3816 0.082 Uiso 1 1 calc R U . . .
H1B H 0.5955 0.6148 0.4288 0.082 Uiso 1 1 calc R U . . .
H1C H 0.6111 0.4499 0.4098 0.082 Uiso 1 1 calc R U . . .
C2 C 0.7331(4) 0.7030(7) 0.5094(5) 0.0619(19) Uani 1 1 d . . . . .
H2A H 0.7780 0.7013 0.5546 0.093 Uiso 1 1 calc R U . . .
H2B H 0.6974 0.7686 0.5156 0.093 Uiso 1 1 calc R U . . .
H2C H 0.7440 0.7397 0.4695 0.093 Uiso 1 1 calc R U . . .
C3 C 0.6859(4) 0.4875(9) 0.5540(4) 0.0597(17) Uani 1 1 d . . . . .
H3A H 0.6642 0.3884 0.5415 0.090 Uiso 1 1 calc R U . . .
H3B H 0.6517 0.5542 0.5621 0.090 Uiso 1 1 calc R U . . .
H3C H 0.7314 0.4819 0.5984 0.090 Uiso 1 1 calc R U . . .
C4 C 0.7018(3) 0.5466(6) 0.4917(3) 0.0414(13) Uani 1 1 d . . . . .
C5 C 0.8189(3) 0.4003(6) 0.5202(3) 0.0352(11) Uani 1 1 d . . . . .
C6 C 0.8693(3) 0.4698(6) 0.5895(3) 0.0401(12) Uani 1 1 d . . . . .
C7 C 0.9146(3) 0.5804(7) 0.5840(3) 0.0425(13) Uani 1 1 d . . . . .
H7 H 0.9117 0.6080 0.5375 0.051 Uiso 1 1 calc R U . . .
C8 C 0.9640(3) 0.6505(7) 0.6461(4) 0.0473(14) Uani 1 1 d . . . . .
H8 H 0.9952 0.7256 0.6424 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9677(4) 0.6105(8) 0.7135(4) 0.0490(14) Uani 1 1 d . . . . .
H9 H 1.0015 0.6586 0.7561 0.059 Uiso 1 1 calc R U . . .
C10 C 0.9227(4) 0.5017(8) 0.7196(3) 0.0485(14) Uani 1 1 d . . . . .
H10 H 0.9255 0.4755 0.7661 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8729(4) 0.4297(7) 0.6570(3) 0.0449(14) Uani 1 1 d . . . . .
H11 H 0.8420 0.3541 0.6609 0.054 Uiso 1 1 calc R U . . .
C12 C 0.9011(3) 0.1995(7) 0.5051(3) 0.0439(13) Uani 1 1 d . . . . .
C13 C 0.9596(3) 0.2811(8) 0.4908(4) 0.0491(14) Uani 1 1 d . . . . .
H13A H 0.9411 0.3045 0.4388 0.074 Uiso 1 1 calc R U . . .
H13B H 1.0030 0.2183 0.5053 0.074 Uiso 1 1 calc R U . . .
H13C H 0.9723 0.3732 0.5192 0.074 Uiso 1 1 calc R U . . .
C14 C 0.8770(4) 0.0590(7) 0.4578(4) 0.0543(16) Uani 1 1 d . . . . .
H14A H 0.8431 0.0023 0.4711 0.082 Uiso 1 1 calc R U . . .
H14B H 0.9199 -0.0020 0.4659 0.082 Uiso 1 1 calc R U . . .
H14C H 0.8528 0.0871 0.4063 0.082 Uiso 1 1 calc R U . . .
C15 C 0.9310(4) 0.1513(8) 0.5854(3) 0.0558(16) Uani 1 1 d . . . . .
H15A H 0.9508 0.2378 0.6170 0.084 Uiso 1 1 calc R U . . .
H15B H 0.9698 0.0778 0.5954 0.084 Uiso 1 1 calc R U . . .
H15C H 0.8916 0.1075 0.5951 0.084 Uiso 1 1 calc R U . . .
C16 C 0.6847(3) 0.1837(6) 0.3674(3) 0.0377(12) Uani 1 1 d . . . . .
C17 C 0.6635(3) 0.0815(6) 0.4070(3) 0.0419(13) Uani 1 1 d . . . . .
C18 C 0.6130(3) -0.0265(7) 0.3695(4) 0.0477(15) Uani 1 1 d . . . . .
H18 H 0.5985 -0.0959 0.3962 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5827(4) -0.0365(7) 0.2939(4) 0.0525(16) Uani 1 1 d . . . . .
C20 C 0.6034(3) 0.0648(6) 0.2550(4) 0.0459(14) Uani 1 1 d . . . . .
H20 H 0.5830 0.0588 0.2033 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6545(3) 0.1771(6) 0.2909(3) 0.0403(12) Uani 1 1 d . . . . .
C22 C 0.6739(4) 0.2873(8) 0.2459(3) 0.0503(15) Uani 1 1 d . . . . .
H22A H 0.6287 0.3410 0.2148 0.060 Uiso 1 1 calc R U . . .
H22B H 0.6895 0.2307 0.2130 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5282(5) -0.1575(9) 0.2549(5) 0.077(2) Uani 1 1 d . . . . .
H23A H 0.5007 -0.1831 0.2832 0.115 Uiso 1 1 calc R U . . .
H23B H 0.5542 -0.2453 0.2498 0.115 Uiso 1 1 calc R U . . .
H23C H 0.4946 -0.1223 0.2065 0.115 Uiso 1 1 calc R U . . .
C24 C 0.6943(4) 0.0866(7) 0.4886(4) 0.0523(16) Uani 1 1 d . . . . .
H24A H 0.6575 0.0518 0.5047 0.078 Uiso 1 1 calc R U . . .
H24B H 0.7081 0.1887 0.5052 0.078 Uiso 1 1 calc R U . . .
H24C H 0.7375 0.0227 0.5092 0.078 Uiso 1 1 calc R U . . .
C25 C 0.8033(3) 0.6622(7) 0.3551(3) 0.0453(13) Uani 1 1 d . . . . .
H25 H 0.8128 0.6656 0.4078 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8565(3) 0.5877(7) 0.3418(4) 0.0444(14) Uani 1 1 d . . . . .
H26 H 0.8973 0.5476 0.3865 0.053 Uiso 1 1 calc R U . . .
C27 C 0.8791(4) 0.6334(8) 0.2818(4) 0.0558(16) Uani 1 1 d . . . . .
H27A H 0.9317 0.6116 0.2983 0.067 Uiso 1 1 calc R U . . .
H27B H 0.8728 0.7420 0.2748 0.067 Uiso 1 1 calc R U . . .
C28 C 0.8365(5) 0.5566(9) 0.2073(4) 0.0634(19) Uani 1 1 d . . . . .
H28A H 0.8364 0.6227 0.1682 0.076 Uiso 1 1 calc R U . . .
H28B H 0.8624 0.4645 0.2057 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7593(4) 0.5188(9) 0.1922(4) 0.0562(17) Uani 1 1 d . . . . .
H29 H 0.7359 0.4465 0.1514 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7110(4) 0.6107(8) 0.2033(3) 0.0526(16) Uani 1 1 d . . . . .
H30 H 0.6588 0.5930 0.1691 0.063 Uiso 1 1 calc R U . . .
C31 C 0.7278(5) 0.7706(8) 0.2292(4) 0.0605(18) Uani 1 1 d . . . . .
H31A H 0.7625 0.8114 0.2109 0.073 Uiso 1 1 calc R U . . .
H31B H 0.6821 0.8288 0.2066 0.073 Uiso 1 1 calc R U . . .
C32 C 0.7596(4) 0.7936(7) 0.3109(4) 0.0552(17) Uani 1 1 d . . . . .
H32A H 0.7193 0.8144 0.3252 0.066 Uiso 1 1 calc R U . . .
H32B H 0.7917 0.8819 0.3235 0.066 Uiso 1 1 calc R U . . .
C33 C 0.5038(11) 0.559(2) 0.0166(10) 0.104(3) Uani 0.5 1 d D U P A -1
C34 C 0.5233(11) 0.446(2) 0.0644(11) 0.104(3) Uani 0.5 1 d D U P A -1
H34 H 0.5376 0.4618 0.1150 0.125 Uiso 0.5 1 calc R U P A -1
C35 C 0.5214(10) 0.304(2) 0.0360(9) 0.104(3) Uani 0.5 1 d D U P A -1
H35 H 0.5335 0.2215 0.0678 0.125 Uiso 0.5 1 calc R U P A -1
C36 C 0.5022(17) 0.282(3) -0.0378(10) 0.104(3) Uani 0.5 1 d D U P A -1
H36 H 0.5026 0.1860 -0.0573 0.125 Uiso 0.5 1 calc R U P A -1
C37 C 0.4827(11) 0.406(3) -0.0806(11) 0.104(3) Uani 0.5 1 d D U P A -1
H37 H 0.4685 0.3944 -0.1314 0.125 Uiso 0.5 1 calc R U P A -1
C38 C 0.4822(14) 0.545(3) -0.0553(11) 0.104(3) Uani 0.5 1 d D U P A -1
H38 H 0.4674 0.6284 -0.0870 0.125 Uiso 0.5 1 calc R U P A -1
C39 C 0.506(2) 0.711(3) 0.0459(17) 0.161(15) Uani 0.5 1 d D U P A -1
H39A H 0.5533 0.7285 0.0866 0.242 Uiso 0.5 1 calc R U P A -1
H39B H 0.4671 0.7212 0.0628 0.242 Uiso 0.5 1 calc R U P A -1
H39C H 0.4980 0.7840 0.0074 0.242 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.83917(9) 0.25081(17) 0.29280(8) 0.0497(3) Uani 1 1 d D . . . .
Ir1 Ir 0.75552(2) 0.44797(3) 0.30023(2) 0.03748(11) Uani 1 1 d D . . . .
N1 N 0.7504(3) 0.4449(5) 0.4762(3) 0.0363(10) Uani 1 1 d . . . . .
N2 N 0.8349(3) 0.2914(5) 0.4834(2) 0.0388(10) Uani 1 1 d . . . . .
Si1 Si 0.75294(8) 0.33538(16) 0.39997(8) 0.0347(3) Uani 1 1 d . . . . .
H100 H 0.688(3) 0.522(7) 0.299(5) 0.07(2) Uiso 1 1 d 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 C4 1.532(9) . ?
C2 C4 1.526(9) . ?
C3 C4 1.521(10) . ?
C4 N1 1.472(7) . ?
C5 N2 1.351(7) . ?
C5 N1 1.353(7) . ?
C5 C6 1.481(8) . ?
C5 Si1 2.303(5) . ?
C6 C11 1.385(9) . ?
C6 C7 1.389(9) . ?
C7 C8 1.385(9) . ?
C8 C9 1.382(9) . ?
C9 C10 1.376(10) . ?
C10 C11 1.401(9) . ?
C12 N2 1.475(7) . ?
C12 C13 1.519(9) . ?
C12 C14 1.538(9) . ?
C12 C15 1.539(8) . ?
C16 C17 1.402(8) . ?
C16 C21 1.406(8) . ?
C16 Si1 1.856(6) . ?
C17 C18 1.384(9) . ?
C17 C24 1.499(9) . ?
C18 C19 1.390(11) . ?
C19 C20 1.382(10) . ?
C19 C23 1.514(9) . ?
C20 C21 1.409(8) . ?
C21 C22 1.505(9) . ?
C22 Ir1 2.122(6) . ?
C25 C26 1.387(9) . ?
C25 C32 1.523(9) . ?
C25 Ir1 2.235(6) . ?
C26 C27 1.522(9) . ?
C26 Ir1 2.239(5) . ?
C27 C28 1.549(11) . ?
C28 C29 1.498(12) . ?
C29 C30 1.369(11) . ?
C29 Ir1 2.309(7) . ?
C30 C31 1.523(11) . ?
C30 Ir1 2.307(6) . ?
C31 C32 1.516(10) . ?
C33 C38 1.337(16) . ?
C33 C34 1.343(16) . ?
C33 C39 1.491(15) . ?
C34 C35 1.393(17) . ?
C35 C36 1.390(17) . ?
C36 C37 1.372(18) . ?
C37 C38 1.354(17) . ?
Cl1 Ir1 2.5010(14) . ?
Ir1 Si1 2.2790(14) . ?
N1 Si1 1.850(5) . ?
N2 Si1 1.842(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 C4 C3 110.5(5) . . ?
N1 C4 C2 112.3(5) . . ?
C3 C4 C2 109.9(6) . . ?
N1 C4 C1 105.2(5) . . ?
C3 C4 C1 109.5(6) . . ?
C2 C4 C1 109.3(6) . . ?
N2 C5 N1 105.6(5) . . ?
N2 C5 C6 126.9(5) . . ?
N1 C5 C6 127.0(5) . . ?
N2 C5 Si1 53.1(3) . . ?
N1 C5 Si1 53.5(3) . . ?
C6 C5 Si1 165.6(4) . . ?
C11 C6 C7 120.2(6) . . ?
C11 C6 C5 123.6(5) . . ?
C7 C6 C5 116.2(5) . . ?
C8 C7 C6 120.2(6) . . ?
C9 C8 C7 119.6(6) . . ?
C10 C9 C8 120.7(6) . . ?
C9 C10 C11 120.0(6) . . ?
C6 C11 C10 119.3(6) . . ?
N2 C12 C13 110.6(5) . . ?
N2 C12 C14 105.6(5) . . ?
C13 C12 C14 110.4(5) . . ?
N2 C12 C15 112.1(5) . . ?
C13 C12 C15 110.3(5) . . ?
C14 C12 C15 107.7(5) . . ?
C17 C16 C21 120.5(5) . . ?
C17 C16 Si1 129.9(4) . . ?
C21 C16 Si1 109.6(4) . . ?
C18 C17 C16 118.7(6) . . ?
C18 C17 C24 119.7(6) . . ?
C16 C17 C24 121.6(5) . . ?
C17 C18 C19 122.1(6) . . ?
C20 C19 C18 119.0(6) . . ?
C20 C19 C23 120.6(7) . . ?
C18 C19 C23 120.4(7) . . ?
C19 C20 C21 120.9(6) . . ?
C16 C21 C20 118.8(6) . . ?
C16 C21 C22 122.3(5) . . ?
C20 C21 C22 118.9(5) . . ?
C21 C22 Ir1 118.8(4) . . ?
C26 C25 C32 124.6(6) . . ?
C26 C25 Ir1 72.1(3) . . ?
C32 C25 Ir1 111.0(4) . . ?
C25 C26 C27 122.8(6) . . ?
C25 C26 Ir1 71.8(3) . . ?
C27 C26 Ir1 112.7(4) . . ?
C26 C27 C28 115.1(6) . . ?
C29 C28 C27 113.9(6) . . ?
C30 C29 C28 125.6(7) . . ?
C30 C29 Ir1 72.7(4) . . ?
C28 C29 Ir1 108.4(5) . . ?
C29 C30 C31 124.0(7) . . ?
C29 C30 Ir1 72.8(4) . . ?
C31 C30 Ir1 111.1(4) . . ?
C32 C31 C30 115.8(5) . . ?
C31 C32 C25 114.1(5) . . ?
C38 C33 C34 125.2(17) . . ?
C38 C33 C39 117.3(16) . . ?
C34 C33 C39 117.5(15) . . ?
C33 C34 C35 116.6(16) . . ?
C36 C35 C34 121.7(18) . . ?
C37 C36 C35 115.6(18) . . ?
C38 C37 C36 124.5(17) . . ?
C33 C38 C37 116.4(17) . . ?
C22 Ir1 C25 157.9(3) . . ?
C22 Ir1 C26 164.9(3) . . ?
C25 Ir1 C26 36.1(2) . . ?
C22 Ir1 Si1 81.45(18) . . ?
C25 Ir1 Si1 96.39(16) . . ?
C26 Ir1 Si1 105.99(17) . . ?
C22 Ir1 C30 93.1(3) . . ?
C25 Ir1 C30 78.7(2) . . ?
C26 Ir1 C30 85.9(2) . . ?
Si1 Ir1 C30 152.85(19) . . ?
C22 Ir1 C29 91.5(3) . . ?
C25 Ir1 C29 93.0(3) . . ?
C26 Ir1 C29 79.1(3) . . ?
Si1 Ir1 C29 169.6(2) . . ?
C30 Ir1 C29 34.5(3) . . ?
C22 Ir1 Cl1 83.2(2) . . ?
C25 Ir1 Cl1 118.90(17) . . ?
C26 Ir1 Cl1 83.74(17) . . ?
Si1 Ir1 Cl1 90.25(5) . . ?
C30 Ir1 Cl1 115.64(19) . . ?
C29 Ir1 Cl1 81.2(2) . . ?
C5 N1 C4 129.4(5) . . ?
C5 N1 Si1 90.6(3) . . ?
C4 N1 Si1 140.0(4) . . ?
C5 N2 C12 130.0(5) . . ?
C5 N2 Si1 91.0(3) . . ?
C12 N2 Si1 138.2(4) . . ?
N2 Si1 N1 71.4(2) . . ?
N2 Si1 C16 114.4(2) . . ?
N1 Si1 C16 114.3(2) . . ?
N2 Si1 Ir1 124.09(16) . . ?
N1 Si1 Ir1 121.26(16) . . ?
C16 Si1 Ir1 107.75(19) . . ?
N2 Si1 C5 35.9(2) . . ?
N1 Si1 C5 36.0(2) . . ?
C16 Si1 C5 125.1(2) . . ?
Ir1 Si1 C5 127.07(15) . . ?

_refine_diff_density_max         2.435
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.135

_shelxl_version_number           2014-3

