# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_complex-1
_database_code_depnum_ccdc_archive 'CCDC 1590105'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.
2018-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H36 Cl Ir N2 Si'
_chemical_formula_sum            'C19 H36 Cl Ir N2 Si'
_chemical_formula_weight         548.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.6082(5)
_cell_length_b                   18.4684(6)
_cell_length_c                   17.6685(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.3885(4)
_cell_angle_gamma                90
_cell_volume                     4407.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    53726
_cell_measurement_theta_min      1.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    6.238
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.669
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.458390
_exptl_absorpt_correction_T_max  0.602455
_exptl_absorpt_process_details   
; 
HIGASHI, T. (1999). Shape - Program to obtain Crystal Shape using CCD camera.
Rigaku Corporation, Tokyo, Japan. 
HIGASHI, T. (1999). Numabs - Numerical Absorption Correction,
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            52087
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.868
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998

_reflns_number_total             10066
_reflns_number_gt                8923
_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       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_computing_structure_solution    'DIRDIF-2008 (PATTY)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
;
'ORTEP-3', 'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;
_computing_publication_material  
;
'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;

_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)+(0.0243P)²+12.9967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10066
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.150

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.33000(2) 0.10222(2) 0.73019(2) 0.01659(5) Uani 1 1 d . . . . .
H1 H 0.225(5) 0.103(3) 0.701(4) 0.06(2) Uiso 1 1 d . . . . .
Cl1 Cl 0.34767(9) 0.22542(6) 0.70922(8) 0.0303(3) Uani 1 1 d . . . . .
Si1 Si 0.25304(9) 0.06465(6) 0.59673(7) 0.0189(2) Uani 1 1 d . . . . .
N1 N 0.3260(3) -0.0031(2) 0.7564(2) 0.0197(7) Uani 1 1 d . . . . .
N2 N 0.4699(3) 0.09352(19) 0.8401(2) 0.0199(7) Uani 1 1 d . . . . .
C1 C 0.3483(3) 0.0443(3) 0.5485(3) 0.0239(9) Uani 1 1 d . . . . .
C2 C 0.4216(4) -0.0117(3) 0.6029(3) 0.0307(11) Uani 1 1 d . . . . .
H2 H 0.385343 -0.054705 0.608254 0.046 Uiso 1 1 calc R U . . .
H3 H 0.457635 0.009255 0.657097 0.046 Uiso 1 1 calc R U . . .
H4 H 0.468703 -0.025300 0.577952 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4074(4) 0.1117(3) 0.5430(3) 0.0309(11) Uani 1 1 d . . . . .
H5 H 0.462304 0.097129 0.527495 0.046 Uiso 1 1 calc R U . . .
H6 H 0.433581 0.135979 0.596377 0.046 Uiso 1 1 calc R U . . .
H7 H 0.363803 0.145012 0.501814 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3010(4) 0.0115(3) 0.4623(3) 0.0345(12) Uani 1 1 d . . . . .
H8 H 0.352799 -0.008738 0.446125 0.052 Uiso 1 1 calc R U . . .
H9 H 0.265025 0.049277 0.423392 0.052 Uiso 1 1 calc R U . . .
H10 H 0.254846 -0.026955 0.462542 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1388(3) 0.1154(3) 0.5218(3) 0.0282(10) Uani 1 1 d . . . . .
C6 C 0.0772(4) 0.0677(4) 0.4485(3) 0.0419(14) Uani 1 1 d . . . . .
H11 H 0.016256 0.093292 0.415408 0.063 Uiso 1 1 calc R U . . .
H12 H 0.060288 0.022204 0.468636 0.063 Uiso 1 1 calc R U . . .
H13 H 0.115745 0.057351 0.414989 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1705(4) 0.1842(3) 0.4892(4) 0.0432(14) Uani 1 1 d . . . . .
H14 H 0.206796 0.170628 0.454764 0.065 Uiso 1 1 calc R U . . .
H15 H 0.213215 0.213553 0.535314 0.065 Uiso 1 1 calc R U . . .
H16 H 0.111616 0.212205 0.456743 0.065 Uiso 1 1 calc R U . . .
C8 C 0.0704(4) 0.1383(3) 0.5656(3) 0.0367(12) Uani 1 1 d . . . . .
H17 H 0.104073 0.174527 0.607533 0.055 Uiso 1 1 calc R U . . .
H18 H 0.054308 0.095890 0.591507 0.055 Uiso 1 1 calc R U . . .
H19 H 0.009371 0.159056 0.525738 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2057(3) -0.0265(3) 0.6186(3) 0.0258(10) Uani 1 1 d . . . . .
H20 H 0.136977 -0.021014 0.615514 0.031 Uiso 1 1 calc R U . . .
H21 H 0.205433 -0.062279 0.576780 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2707(3) -0.0532(2) 0.7021(3) 0.0231(9) Uani 1 1 d . . . . .
C11 C 0.2747(4) -0.1252(3) 0.7246(3) 0.0308(11) Uani 1 1 d . . . . .
H22 H 0.233088 -0.159624 0.687317 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3393(4) -0.1473(3) 0.8013(3) 0.0357(12) Uani 1 1 d . . . . .
H23 H 0.343155 -0.196833 0.816541 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3980(4) -0.0963(3) 0.8552(3) 0.0289(10) Uani 1 1 d . . . . .
H24 H 0.443603 -0.110387 0.907835 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3894(3) -0.0250(2) 0.8315(3) 0.0210(9) Uani 1 1 d . . . . .
C15 C 0.4458(3) 0.0355(3) 0.8871(3) 0.0241(9) Uani 1 1 d . . . . .
H25 H 0.405427 0.055854 0.916116 0.029 Uiso 1 1 calc R U . . .
H26 H 0.507699 0.016116 0.928695 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5005(4) 0.1605(3) 0.8912(3) 0.0276(10) Uani 1 1 d . . . . .
H27 H 0.518396 0.198146 0.859300 0.033 Uiso 1 1 calc R U . . .
H28 H 0.560474 0.149622 0.940151 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4222(4) 0.1909(3) 0.9188(3) 0.0318(11) Uani 1 1 d . . . . .
H29 H 0.359931 0.196561 0.871370 0.048 Uiso 1 1 calc R U . . .
H30 H 0.443781 0.238154 0.944731 0.048 Uiso 1 1 calc R U . . .
H31 H 0.412219 0.157701 0.958236 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5551(3) 0.0675(3) 0.8201(3) 0.0236(9) Uani 1 1 d . . . . .
H32 H 0.536767 0.021152 0.789917 0.028 Uiso 1 1 calc R U . . .
H33 H 0.612413 0.058176 0.871672 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5854(3) 0.1212(3) 0.7690(3) 0.0277(10) Uani 1 1 d . . . . .
H34 H 0.526143 0.140699 0.725667 0.042 Uiso 1 1 calc R U . . .
H35 H 0.626847 0.096790 0.744317 0.042 Uiso 1 1 calc R U . . .
H36 H 0.622911 0.160888 0.803954 0.042 Uiso 1 1 calc R U . . .
Ir2 Ir 0.15135(2) 0.09062(2) 0.01701(2) 0.01859(5) Uani 1 1 d . . . . .
H37 H 0.181(3) 0.072(2) 0.100(3) 0.011(11) Uiso 1 1 d . . . . .
Cl2 Cl 0.30539(8) 0.05762(7) 0.01718(7) 0.0272(2) Uani 1 1 d . . . . .
Si2 Si 0.20116(9) 0.17234(7) 0.12325(8) 0.0209(2) Uani 1 1 d . . . . .
N3 N 0.0146(3) 0.1162(2) 0.0078(2) 0.0225(8) Uani 1 1 d . . . . .
N4 N 0.0673(3) 0.0773(2) -0.1191(2) 0.0243(8) Uani 1 1 d . . . . .
C20 C 0.2227(4) 0.2661(2) 0.0852(3) 0.0276(10) Uani 1 1 d . . . . .
C21 C 0.1250(4) 0.2880(3) 0.0153(4) 0.0372(12) Uani 1 1 d . . . . .
H38 H 0.073530 0.295383 0.037419 0.056 Uiso 1 1 calc R U . . .
H39 H 0.104433 0.249517 -0.025974 0.056 Uiso 1 1 calc R U . . .
H40 H 0.135005 0.333009 -0.009919 0.056 Uiso 1 1 calc R U . . .
C22 C 0.3042(4) 0.2658(3) 0.0515(4) 0.0367(12) Uani 1 1 d . . . . .
H41 H 0.305451 0.312602 0.025806 0.055 Uiso 1 1 calc R U . . .
H42 H 0.291557 0.227153 0.010777 0.055 Uiso 1 1 calc R U . . .
H43 H 0.368221 0.257418 0.096307 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2473(5) 0.3234(3) 0.1533(4) 0.0437(14) Uani 1 1 d . . . . .
H44 H 0.310669 0.311390 0.197247 0.066 Uiso 1 1 calc R U . . .
H45 H 0.194995 0.324034 0.175291 0.066 Uiso 1 1 calc R U . . .
H46 H 0.251951 0.371119 0.130891 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3026(4) 0.1483(3) 0.2281(3) 0.0298(11) Uani 1 1 d . . . . .
C25 C 0.4072(4) 0.1603(3) 0.2291(4) 0.0421(14) Uani 1 1 d . . . . .
H47 H 0.418885 0.212239 0.226035 0.063 Uiso 1 1 calc R U . . .
H48 H 0.413271 0.135677 0.182066 0.063 Uiso 1 1 calc R U . . .
H49 H 0.456221 0.140519 0.279854 0.063 Uiso 1 1 calc R U . . .
C26 C 0.2954(4) 0.0678(3) 0.2481(3) 0.0383(13) Uani 1 1 d . . . . .
H50 H 0.342893 0.057426 0.303531 0.057 Uiso 1 1 calc R U . . .
H51 H 0.310366 0.037544 0.208709 0.057 Uiso 1 1 calc R U . . .
H52 H 0.228181 0.057224 0.244743 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2917(5) 0.1924(3) 0.2984(3) 0.0438(14) Uani 1 1 d . . . . .
H53 H 0.225954 0.183855 0.299506 0.066 Uiso 1 1 calc R U . . .
H54 H 0.299541 0.244035 0.289781 0.066 Uiso 1 1 calc R U . . .
H55 H 0.342562 0.177206 0.350686 0.066 Uiso 1 1 calc R U . . .
C28 C 0.0799(4) 0.1755(3) 0.1407(3) 0.0290(10) Uani 1 1 d . . . . .
H56 H 0.083662 0.141468 0.185027 0.035 Uiso 1 1 calc R U . . .
H57 H 0.070050 0.224892 0.158136 0.035 Uiso 1 1 calc R U . . .
C29 C -0.0059(4) 0.1558(3) 0.0644(3) 0.0284(10) Uani 1 1 d . . . . .
C30 C -0.1034(4) 0.1750(3) 0.0495(4) 0.0354(12) Uani 1 1 d . . . . .
H58 H -0.117857 0.202734 0.088843 0.042 Uiso 1 1 calc R U . . .
C31 C -0.1793(4) 0.1539(3) -0.0220(4) 0.0431(14) Uani 1 1 d . . . . .
H59 H -0.245907 0.166683 -0.031933 0.052 Uiso 1 1 calc R U . . .
C32 C -0.1569(4) 0.1142(3) -0.0787(4) 0.0373(12) Uani 1 1 d . . . . .
H60 H -0.208063 0.099249 -0.128291 0.045 Uiso 1 1 calc R U . . .
C33 C -0.0603(4) 0.0962(2) -0.0631(3) 0.0269(10) Uani 1 1 d . . . . .
C34 C -0.0288(3) 0.0515(3) -0.1185(3) 0.0278(10) Uani 1 1 d . . . . .
H61 H -0.079951 0.053699 -0.174657 0.033 Uiso 1 1 calc R U . . .
H62 H -0.022203 0.000363 -0.100193 0.033 Uiso 1 1 calc R U . . .
C35 C 0.1137(4) 0.0206(3) -0.1522(3) 0.0347(12) Uani 1 1 d . . . . .
H63 H 0.127818 -0.021918 -0.115364 0.042 Uiso 1 1 calc R U . . .
H64 H 0.177996 0.039246 -0.150477 0.042 Uiso 1 1 calc R U . . .
C36 C 0.0542(5) -0.0050(4) -0.2388(4) 0.0497(16) Uani 1 1 d . . . . .
H65 H -0.012225 -0.019317 -0.243145 0.075 Uiso 1 1 calc R U . . .
H66 H 0.087423 -0.046524 -0.251665 0.075 Uiso 1 1 calc R U . . .
H67 H 0.048975 0.034400 -0.277374 0.075 Uiso 1 1 calc R U . . .
C37 C 0.0486(4) 0.1457(3) -0.1672(3) 0.0306(11) Uani 1 1 d . . . . .
H68 H 0.015634 0.180591 -0.143281 0.037 Uiso 1 1 calc R U . . .
H69 H 0.002519 0.135455 -0.223959 0.037 Uiso 1 1 calc R U . . .
C38 C 0.1412(4) 0.1803(3) -0.1696(3) 0.0381(12) Uani 1 1 d . . . . .
H70 H 0.190570 0.185198 -0.113720 0.057 Uiso 1 1 calc R U . . .
H71 H 0.125124 0.228301 -0.194918 0.057 Uiso 1 1 calc R U . . .
H72 H 0.168035 0.149906 -0.201726 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.005(4) . ?
Ir1 N2 2.225(4) . ?
Ir1 Si1 2.2991(12) . ?
Ir1 Cl1 2.3352(11) . ?
Ir1 H1 1.41(7) . ?
Si1 C9 1.914(5) . ?
Si1 C1 1.926(5) . ?
Si1 C5 1.933(5) . ?
N1 C10 1.356(6) . ?
N1 C14 1.359(6) . ?
N2 C15 1.479(6) . ?
N2 C18 1.496(6) . ?
N2 C16 1.496(6) . ?
C1 C2 1.535(7) . ?
C1 C4 1.536(6) . ?
C1 C3 1.538(7) . ?
C2 H2 0.9800 . ?
C2 H3 0.9800 . ?
C2 H4 0.9800 . ?
C3 H5 0.9800 . ?
C3 H6 0.9800 . ?
C3 H7 0.9800 . ?
C4 H8 0.9800 . ?
C4 H9 0.9800 . ?
C4 H10 0.9800 . ?
C5 C7 1.537(7) . ?
C5 C8 1.537(7) . ?
C5 C6 1.541(7) . ?
C6 H11 0.9800 . ?
C6 H12 0.9800 . ?
C6 H13 0.9800 . ?
C7 H14 0.9800 . ?
C7 H15 0.9800 . ?
C7 H16 0.9800 . ?
C8 H17 0.9800 . ?
C8 H18 0.9800 . ?
C8 H19 0.9800 . ?
C9 C10 1.501(6) . ?
C9 H20 0.9900 . ?
C9 H21 0.9900 . ?
C10 C11 1.383(6) . ?
C11 C12 1.385(8) . ?
C11 H22 0.9500 . ?
C12 C13 1.381(7) . ?
C12 H23 0.9500 . ?
C13 C14 1.374(6) . ?
C13 H24 0.9500 . ?
C14 C15 1.509(6) . ?
C15 H25 0.9900 . ?
C15 H26 0.9900 . ?
C16 C17 1.512(7) . ?
C16 H27 0.9900 . ?
C16 H28 0.9900 . ?
C17 H29 0.9800 . ?
C17 H30 0.9800 . ?
C17 H31 0.9800 . ?
C18 C19 1.516(6) . ?
C18 H32 0.9900 . ?
C18 H33 0.9900 . ?
C19 H34 0.9800 . ?
C19 H35 0.9800 . ?
C19 H36 0.9800 . ?
Ir2 N3 1.998(4) . ?
Ir2 N4 2.259(4) . ?
Ir2 Si2 2.3001(13) . ?
Ir2 Cl2 2.3303(11) . ?
Ir2 H37 1.41(4) . ?
Si2 C28 1.911(5) . ?
Si2 C20 1.927(5) . ?
Si2 C24 1.932(5) . ?
Si2 H37 1.89(4) . ?
N3 C29 1.362(6) . ?
N3 C33 1.365(6) . ?
N4 C35 1.484(6) . ?
N4 C34 1.487(6) . ?
N4 C37 1.489(6) . ?
C20 C22 1.521(7) . ?
C20 C23 1.539(7) . ?
C20 C21 1.543(7) . ?
C21 H38 0.9800 . ?
C21 H39 0.9800 . ?
C21 H40 0.9800 . ?
C22 H41 0.9800 . ?
C22 H42 0.9800 . ?
C22 H43 0.9800 . ?
C23 H44 0.9800 . ?
C23 H45 0.9800 . ?
C23 H46 0.9800 . ?
C24 C25 1.537(8) . ?
C24 C26 1.541(7) . ?
C24 C27 1.545(7) . ?
C25 H47 0.9800 . ?
C25 H48 0.9800 . ?
C25 H49 0.9800 . ?
C26 H50 0.9800 . ?
C26 H51 0.9800 . ?
C26 H52 0.9800 . ?
C27 H53 0.9800 . ?
C27 H54 0.9800 . ?
C27 H55 0.9800 . ?
C28 C29 1.495(7) . ?
C28 H56 0.9900 . ?
C28 H57 0.9900 . ?
C29 C30 1.391(7) . ?
C30 C31 1.382(8) . ?
C30 H58 0.9500 . ?
C31 C32 1.379(8) . ?
C31 H59 0.9500 . ?
C32 C33 1.372(7) . ?
C32 H60 0.9500 . ?
C33 C34 1.481(7) . ?
C34 H61 0.9900 . ?
C34 H62 0.9900 . ?
C35 C36 1.518(7) . ?
C35 H63 0.9900 . ?
C35 H64 0.9900 . ?
C36 H65 0.9800 . ?
C36 H66 0.9800 . ?
C36 H67 0.9800 . ?
C37 C38 1.512(7) . ?
C37 H68 0.9900 . ?
C37 H69 0.9900 . ?
C38 H70 0.9800 . ?
C38 H71 0.9800 . ?
C38 H72 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 80.01(14) . . ?
N1 Ir1 Si1 84.14(11) . . ?
N2 Ir1 Si1 143.22(10) . . ?
N1 Ir1 Cl1 175.09(11) . . ?
N2 Ir1 Cl1 95.08(10) . . ?
Si1 Ir1 Cl1 99.89(4) . . ?
N1 Ir1 H1 88(3) . . ?
N2 Ir1 H1 146(3) . . ?
Si1 Ir1 H1 66(3) . . ?
Cl1 Ir1 H1 96(3) . . ?
C9 Si1 C1 107.2(2) . . ?
C9 Si1 C5 106.3(2) . . ?
C1 Si1 C5 111.9(2) . . ?
C9 Si1 Ir1 97.56(15) . . ?
C1 Si1 Ir1 111.06(15) . . ?
C5 Si1 Ir1 120.90(17) . . ?
C10 N1 C14 119.2(4) . . ?
C10 N1 Ir1 124.1(3) . . ?
C14 N1 Ir1 116.4(3) . . ?
C15 N2 C18 107.4(3) . . ?
C15 N2 C16 109.9(3) . . ?
C18 N2 C16 108.9(3) . . ?
C15 N2 Ir1 101.9(3) . . ?
C18 N2 Ir1 112.8(3) . . ?
C16 N2 Ir1 115.5(3) . . ?
C2 C1 C4 107.3(4) . . ?
C2 C1 C3 108.1(4) . . ?
C4 C1 C3 108.0(4) . . ?
C2 C1 Si1 107.7(3) . . ?
C4 C1 Si1 112.7(3) . . ?
C3 C1 Si1 112.8(3) . . ?
C1 C2 H2 109.5 . . ?
C1 C2 H3 109.5 . . ?
H2 C2 H3 109.5 . . ?
C1 C2 H4 109.5 . . ?
H2 C2 H4 109.5 . . ?
H3 C2 H4 109.5 . . ?
C1 C3 H5 109.5 . . ?
C1 C3 H6 109.5 . . ?
H5 C3 H6 109.5 . . ?
C1 C3 H7 109.5 . . ?
H5 C3 H7 109.5 . . ?
H6 C3 H7 109.5 . . ?
C1 C4 H8 109.5 . . ?
C1 C4 H9 109.5 . . ?
H8 C4 H9 109.5 . . ?
C1 C4 H10 109.5 . . ?
H8 C4 H10 109.5 . . ?
H9 C4 H10 109.5 . . ?
C7 C5 C8 107.9(5) . . ?
C7 C5 C6 108.7(4) . . ?
C8 C5 C6 107.2(4) . . ?
C7 C5 Si1 110.7(3) . . ?
C8 C5 Si1 110.2(3) . . ?
C6 C5 Si1 111.9(4) . . ?
C5 C6 H11 109.5 . . ?
C5 C6 H12 109.5 . . ?
H11 C6 H12 109.5 . . ?
C5 C6 H13 109.5 . . ?
H11 C6 H13 109.5 . . ?
H12 C6 H13 109.5 . . ?
C5 C7 H14 109.5 . . ?
C5 C7 H15 109.5 . . ?
H14 C7 H15 109.5 . . ?
C5 C7 H16 109.5 . . ?
H14 C7 H16 109.5 . . ?
H15 C7 H16 109.5 . . ?
C5 C8 H17 109.5 . . ?
C5 C8 H18 109.5 . . ?
H17 C8 H18 109.5 . . ?
C5 C8 H19 109.5 . . ?
H17 C8 H19 109.5 . . ?
H18 C8 H19 109.5 . . ?
C10 C9 Si1 110.2(3) . . ?
C10 C9 H20 109.6 . . ?
Si1 C9 H20 109.6 . . ?
C10 C9 H21 109.6 . . ?
Si1 C9 H21 109.6 . . ?
H20 C9 H21 108.1 . . ?
N1 C10 C11 120.3(4) . . ?
N1 C10 C9 117.0(4) . . ?
C11 C10 C9 122.7(4) . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H22 119.9 . . ?
C12 C11 H22 119.9 . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H23 120.4 . . ?
C11 C12 H23 120.4 . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 H24 120.6 . . ?
C12 C13 H24 120.6 . . ?
N1 C14 C13 122.2(4) . . ?
N1 C14 C15 114.6(4) . . ?
C13 C14 C15 123.2(4) . . ?
N2 C15 C14 111.0(4) . . ?
N2 C15 H25 109.4 . . ?
C14 C15 H25 109.4 . . ?
N2 C15 H26 109.4 . . ?
C14 C15 H26 109.4 . . ?
H25 C15 H26 108.0 . . ?
N2 C16 C17 114.4(4) . . ?
N2 C16 H27 108.7 . . ?
C17 C16 H27 108.7 . . ?
N2 C16 H28 108.7 . . ?
C17 C16 H28 108.7 . . ?
H27 C16 H28 107.6 . . ?
C16 C17 H29 109.5 . . ?
C16 C17 H30 109.5 . . ?
H29 C17 H30 109.5 . . ?
C16 C17 H31 109.5 . . ?
H29 C17 H31 109.5 . . ?
H30 C17 H31 109.5 . . ?
N2 C18 C19 112.9(4) . . ?
N2 C18 H32 109.0 . . ?
C19 C18 H32 109.0 . . ?
N2 C18 H33 109.0 . . ?
C19 C18 H33 109.0 . . ?
H32 C18 H33 107.8 . . ?
C18 C19 H34 109.5 . . ?
C18 C19 H35 109.5 . . ?
H34 C19 H35 109.5 . . ?
C18 C19 H36 109.5 . . ?
H34 C19 H36 109.5 . . ?
H35 C19 H36 109.5 . . ?
N3 Ir2 N4 79.54(15) . . ?
N3 Ir2 Si2 84.64(12) . . ?
N4 Ir2 Si2 144.60(10) . . ?
N3 Ir2 Cl2 175.54(12) . . ?
N4 Ir2 Cl2 96.08(10) . . ?
Si2 Ir2 Cl2 99.52(4) . . ?
N3 Ir2 H37 92.3(18) . . ?
N4 Ir2 H37 156.0(18) . . ?
Si2 Ir2 H37 55.0(18) . . ?
Cl2 Ir2 H37 91.4(18) . . ?
C28 Si2 C20 108.2(2) . . ?
C28 Si2 C24 105.8(2) . . ?
C20 Si2 C24 111.9(2) . . ?
C28 Si2 Ir2 97.33(16) . . ?
C20 Si2 Ir2 110.36(16) . . ?
C24 Si2 Ir2 121.33(16) . . ?
C28 Si2 H37 89.2(13) . . ?
C20 Si2 H37 146.8(13) . . ?
C24 Si2 H37 88.9(13) . . ?
Ir2 Si2 H37 37.7(13) . . ?
C29 N3 C33 119.7(4) . . ?
C29 N3 Ir2 124.1(3) . . ?
C33 N3 Ir2 116.0(3) . . ?
C35 N4 C34 110.5(4) . . ?
C35 N4 C37 112.7(4) . . ?
C34 N4 C37 107.9(4) . . ?
C35 N4 Ir2 110.6(3) . . ?
C34 N4 Ir2 99.1(3) . . ?
C37 N4 Ir2 115.0(3) . . ?
C22 C20 C23 108.9(4) . . ?
C22 C20 C21 108.1(4) . . ?
C23 C20 C21 108.4(4) . . ?
C22 C20 Si2 112.9(3) . . ?
C23 C20 Si2 111.4(4) . . ?
C21 C20 Si2 106.9(3) . . ?
C20 C21 H38 109.5 . . ?
C20 C21 H39 109.5 . . ?
H38 C21 H39 109.5 . . ?
C20 C21 H40 109.5 . . ?
H38 C21 H40 109.5 . . ?
H39 C21 H40 109.5 . . ?
C20 C22 H41 109.5 . . ?
C20 C22 H42 109.5 . . ?
H41 C22 H42 109.5 . . ?
C20 C22 H43 109.5 . . ?
H41 C22 H43 109.5 . . ?
H42 C22 H43 109.5 . . ?
C20 C23 H44 109.5 . . ?
C20 C23 H45 109.5 . . ?
H44 C23 H45 109.5 . . ?
C20 C23 H46 109.5 . . ?
H44 C23 H46 109.5 . . ?
H45 C23 H46 109.5 . . ?
C25 C24 C26 106.9(4) . . ?
C25 C24 C27 108.8(5) . . ?
C26 C24 C27 106.7(4) . . ?
C25 C24 Si2 112.0(4) . . ?
C26 C24 Si2 110.3(3) . . ?
C27 C24 Si2 111.9(4) . . ?
C24 C25 H47 109.5 . . ?
C24 C25 H48 109.5 . . ?
H47 C25 H48 109.5 . . ?
C24 C25 H49 109.5 . . ?
H47 C25 H49 109.5 . . ?
H48 C25 H49 109.5 . . ?
C24 C26 H50 109.5 . . ?
C24 C26 H51 109.5 . . ?
H50 C26 H51 109.5 . . ?
C24 C26 H52 109.5 . . ?
H50 C26 H52 109.5 . . ?
H51 C26 H52 109.5 . . ?
C24 C27 H53 109.5 . . ?
C24 C27 H54 109.5 . . ?
H53 C27 H54 109.5 . . ?
C24 C27 H55 109.5 . . ?
H53 C27 H55 109.5 . . ?
H54 C27 H55 109.5 . . ?
C29 C28 Si2 111.0(3) . . ?
C29 C28 H56 109.4 . . ?
Si2 C28 H56 109.4 . . ?
C29 C28 H57 109.4 . . ?
Si2 C28 H57 109.4 . . ?
H56 C28 H57 108.0 . . ?
N3 C29 C30 119.6(5) . . ?
N3 C29 C28 116.6(4) . . ?
C30 C29 C28 123.8(5) . . ?
C31 C30 C29 120.6(5) . . ?
C31 C30 H58 119.7 . . ?
C29 C30 H58 119.7 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H59 120.5 . . ?
C30 C31 H59 120.5 . . ?
C33 C32 C31 119.6(5) . . ?
C33 C32 H60 120.2 . . ?
C31 C32 H60 120.2 . . ?
N3 C33 C32 121.5(5) . . ?
N3 C33 C34 114.6(4) . . ?
C32 C33 C34 123.8(5) . . ?
C33 C34 N4 110.9(4) . . ?
C33 C34 H61 109.5 . . ?
N4 C34 H61 109.5 . . ?
C33 C34 H62 109.5 . . ?
N4 C34 H62 109.5 . . ?
H61 C34 H62 108.0 . . ?
N4 C35 C36 116.4(5) . . ?
N4 C35 H63 108.2 . . ?
C36 C35 H63 108.2 . . ?
N4 C35 H64 108.2 . . ?
C36 C35 H64 108.2 . . ?
H63 C35 H64 107.3 . . ?
C35 C36 H65 109.5 . . ?
C35 C36 H66 109.5 . . ?
H65 C36 H66 109.5 . . ?
C35 C36 H67 109.5 . . ?
H65 C36 H67 109.5 . . ?
H66 C36 H67 109.5 . . ?
N4 C37 C38 113.8(4) . . ?
N4 C37 H68 108.8 . . ?
C38 C37 H68 108.8 . . ?
N4 C37 H69 108.8 . . ?
C38 C37 H69 108.8 . . ?
H68 C37 H69 107.7 . . ?
C37 C38 H70 109.5 . . ?
C37 C38 H71 109.5 . . ?
H70 C38 H71 109.5 . . ?
C37 C38 H72 109.5 . . ?
H70 C38 H72 109.5 . . ?
H71 C38 H72 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 C10 C11 3.6(7) . . . . ?
Ir1 N1 C10 C11 177.9(3) . . . . ?
C14 N1 C10 C9 -177.0(4) . . . . ?
Ir1 N1 C10 C9 -2.6(6) . . . . ?
Si1 C9 C10 N1 21.5(5) . . . . ?
Si1 C9 C10 C11 -159.1(4) . . . . ?
N1 C10 C11 C12 -3.5(7) . . . . ?
C9 C10 C11 C12 177.1(5) . . . . ?
C10 C11 C12 C13 1.2(8) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C10 N1 C14 C13 -1.4(7) . . . . ?
Ir1 N1 C14 C13 -176.2(4) . . . . ?
C10 N1 C14 C15 -179.1(4) . . . . ?
Ir1 N1 C14 C15 6.1(5) . . . . ?
C12 C13 C14 N1 -0.9(7) . . . . ?
C12 C13 C14 C15 176.6(5) . . . . ?
C18 N2 C15 C14 -76.9(4) . . . . ?
C16 N2 C15 C14 164.8(4) . . . . ?
Ir1 N2 C15 C14 41.8(4) . . . . ?
N1 C14 C15 N2 -35.2(5) . . . . ?
C13 C14 C15 N2 147.1(4) . . . . ?
C15 N2 C16 C17 -60.2(5) . . . . ?
C18 N2 C16 C17 -177.6(4) . . . . ?
Ir1 N2 C16 C17 54.3(5) . . . . ?
C15 N2 C18 C19 178.0(4) . . . . ?
C16 N2 C18 C19 -63.0(5) . . . . ?
Ir1 N2 C18 C19 66.6(4) . . . . ?
C33 N3 C29 C30 0.6(7) . . . . ?
Ir2 N3 C29 C30 175.6(4) . . . . ?
C33 N3 C29 C28 179.9(4) . . . . ?
Ir2 N3 C29 C28 -5.1(6) . . . . ?
Si2 C28 C29 N3 22.1(6) . . . . ?
Si2 C28 C29 C30 -158.6(4) . . . . ?
N3 C29 C30 C31 0.2(8) . . . . ?
C28 C29 C30 C31 -179.1(5) . . . . ?
C29 C30 C31 C32 -0.5(9) . . . . ?
C30 C31 C32 C33 0.1(9) . . . . ?
C29 N3 C33 C32 -1.0(7) . . . . ?
Ir2 N3 C33 C32 -176.4(4) . . . . ?
C29 N3 C33 C34 -178.2(4) . . . . ?
Ir2 N3 C33 C34 6.4(5) . . . . ?
C31 C32 C33 N3 0.7(8) . . . . ?
C31 C32 C33 C34 177.6(5) . . . . ?
N3 C33 C34 N4 -39.3(6) . . . . ?
C32 C33 C34 N4 143.6(5) . . . . ?
C35 N4 C34 C33 162.2(4) . . . . ?
C37 N4 C34 C33 -74.1(5) . . . . ?
Ir2 N4 C34 C33 46.0(4) . . . . ?
C34 N4 C35 C36 59.3(6) . . . . ?
C37 N4 C35 C36 -61.6(6) . . . . ?
Ir2 N4 C35 C36 168.1(4) . . . . ?
C35 N4 C37 C38 -60.4(6) . . . . ?
C34 N4 C37 C38 177.2(4) . . . . ?
Ir2 N4 C37 C38 67.6(5) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_complex-2'
_database_code_depnum_ccdc_archive 'CCDC 1879207'
_audit_update_record             
;
2018-11-15 deposited with the CCDC.
2018-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H46 Cl Ir N4 Si'
_chemical_formula_sum            'C26 H46 Cl Ir N4 Si'
_chemical_formula_weight         670.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.3393(12)
_cell_length_b                   12.1936(5)
_cell_length_c                   19.8566(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.3131(11)
_cell_angle_gamma                90
_cell_volume                     2852.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    46366
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.837
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.670
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.527589
_exptl_absorpt_correction_T_max  0.730189
_exptl_absorpt_process_details   
; 
HIGASHI, T. (1999). Shape - Program to obtain Crystal Shape using CCD camera.
Rigaku Corporation, Tokyo, Japan. 
HIGASHI, T. (1999). Numabs - Numerical Absorption Correction,
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            40777
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998

_reflns_number_total             6514
_reflns_number_gt                5692
_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       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_computing_structure_solution    'DIRDIF-2008 (PATTY)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
;
'ORTEP-3', 'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;
_computing_publication_material  
;
'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;

_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)+17.3521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6514
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.146

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.50552(2) 0.31086(2) 0.75410(2) 0.01844(6) Uani 1 1 d . . . . .
H1 H 0.393(4) 0.344(4) 0.726(3) 0.013(13) Uiso 1 1 d . . . . .
Cl1 Cl 0.71440(10) 0.26473(11) 0.80525(6) 0.0249(3) Uani 1 1 d . . . . .
Si1 Si 0.42999(13) 0.26649(13) 0.84358(8) 0.0239(3) Uani 1 1 d . . . . .
N1 N 0.5360(3) 0.4597(4) 0.8013(2) 0.0183(9) Uani 1 1 d . . . . .
N2 N 0.5626(4) 0.4155(4) 0.6708(2) 0.0210(9) Uani 1 1 d . . . . .
N3 N 0.4760(3) 0.1646(4) 0.6962(2) 0.0204(9) Uani 1 1 d . . . . .
N4 N 0.4403(4) -0.0920(4) 0.5497(2) 0.0307(11) Uani 1 1 d . . . . .
C1 C 0.2792(5) 0.2045(6) 0.8182(4) 0.0395(16) Uani 1 1 d . . . . .
C2 C 0.2188(6) 0.2274(6) 0.8752(4) 0.0497(19) Uani 1 1 d . . . . .
H2 H 0.255837 0.185046 0.917766 0.075 Uiso 1 1 calc R U . . .
H3 H 0.138932 0.205664 0.857095 0.075 Uiso 1 1 calc R U . . .
H4 H 0.223682 0.305746 0.886564 0.075 Uiso 1 1 calc R U . . .
C3 C 0.2022(6) 0.2557(8) 0.7506(4) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.124105 0.230395 0.742943 0.086 Uiso 1 1 calc R U . . .
H6 H 0.228262 0.233806 0.710507 0.086 Uiso 1 1 calc R U . . .
H7 H 0.204890 0.335805 0.754969 0.086 Uiso 1 1 calc R U . . .
C4 C 0.2844(6) 0.0809(6) 0.8072(4) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.325295 0.066093 0.772742 0.076 Uiso 1 1 calc R U . . .
H9 H 0.207118 0.051577 0.789625 0.076 Uiso 1 1 calc R U . . .
H10 H 0.324042 0.045662 0.852119 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5297(5) 0.1977(5) 0.9276(3) 0.0347(13) Uani 1 1 d . . . . .
C6 C 0.5822(6) 0.0933(6) 0.9077(4) 0.0424(16) Uani 1 1 d . . . . .
H11 H 0.627817 0.056509 0.950644 0.064 Uiso 1 1 calc R U . . .
H12 H 0.630765 0.112717 0.878381 0.064 Uiso 1 1 calc R U . . .
H13 H 0.521707 0.044066 0.881280 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6270(5) 0.2793(6) 0.9605(3) 0.0354(14) Uani 1 1 d . . . . .
H14 H 0.666358 0.297554 0.925782 0.053 Uiso 1 1 calc R U . . .
H15 H 0.680721 0.245893 1.002035 0.053 Uiso 1 1 calc R U . . .
H16 H 0.595512 0.346320 0.974585 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4736(7) 0.1703(6) 0.9852(4) 0.0487(18) Uani 1 1 d . . . . .
H17 H 0.532011 0.147897 1.028330 0.073 Uiso 1 1 calc R U . . .
H18 H 0.419149 0.110335 0.968986 0.073 Uiso 1 1 calc R U . . .
H19 H 0.433879 0.235197 0.994947 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4101(5) 0.4146(5) 0.8712(3) 0.0259(12) Uani 1 1 d . . . . .
H20 H 0.331381 0.438543 0.847296 0.031 Uiso 1 1 calc R U . . .
H21 H 0.421934 0.417026 0.922706 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4906(4) 0.4914(5) 0.8530(3) 0.0214(11) Uani 1 1 d . . . . .
C11 C 0.5204(5) 0.5931(5) 0.8850(3) 0.0273(12) Uani 1 1 d . . . . .
H22 H 0.493356 0.613823 0.923233 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5883(5) 0.6640(5) 0.8619(3) 0.0287(12) Uani 1 1 d . . . . .
H23 H 0.607600 0.733610 0.883596 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6284(5) 0.6326(5) 0.8066(3) 0.0271(12) Uani 1 1 d . . . . .
H24 H 0.673469 0.681178 0.788723 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6015(4) 0.5288(5) 0.7777(3) 0.0225(11) Uani 1 1 d . . . . .
C15 C 0.6462(5) 0.4892(5) 0.7190(3) 0.0254(11) Uani 1 1 d . . . . .
H25 H 0.661453 0.552865 0.692279 0.031 Uiso 1 1 calc R U . . .
H26 H 0.718501 0.449372 0.739328 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6169(5) 0.3467(5) 0.6287(3) 0.0269(12) Uani 1 1 d . . . . .
H27 H 0.559749 0.294031 0.601111 0.032 Uiso 1 1 calc R U . . .
H28 H 0.678070 0.303621 0.661628 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6671(6) 0.4069(6) 0.5782(3) 0.0421(16) Uani 1 1 d . . . . .
H29 H 0.726486 0.457090 0.604818 0.063 Uiso 1 1 calc R U . . .
H30 H 0.607368 0.448726 0.544384 0.063 Uiso 1 1 calc R U . . .
H31 H 0.699938 0.353718 0.552815 0.063 Uiso 1 1 calc R U . . .
C18 C 0.4702(5) 0.4860(5) 0.6265(3) 0.0279(12) Uani 1 1 d . . . . .
H32 H 0.503365 0.536217 0.598758 0.034 Uiso 1 1 calc R U . . .
H33 H 0.440233 0.531665 0.658156 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3721(5) 0.4259(6) 0.5762(3) 0.0373(15) Uani 1 1 d . . . . .
H34 H 0.335966 0.378284 0.603066 0.056 Uiso 1 1 calc R U . . .
H35 H 0.400130 0.381183 0.543917 0.056 Uiso 1 1 calc R U . . .
H36 H 0.316596 0.479053 0.549143 0.056 Uiso 1 1 calc R U . . .
C20 C 0.3838(5) 0.1532(5) 0.6397(3) 0.0269(12) Uani 1 1 d . . . . .
H37 H 0.326075 0.207374 0.632519 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3669(4) 0.0691(5) 0.5915(3) 0.0266(12) Uani 1 1 d . . . . .
H38 H 0.298943 0.066179 0.553264 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4495(4) -0.0119(5) 0.5989(3) 0.0242(11) Uani 1 1 d . . . . .
C23 C 0.5418(5) -0.0043(5) 0.6602(3) 0.0273(12) Uani 1 1 d . . . . .
H39 H 0.598302 -0.059900 0.670592 0.033 Uiso 1 1 calc R U . . .
C24 C 0.5515(4) 0.0828(5) 0.7055(3) 0.0246(11) Uani 1 1 d . . . . .
H40 H 0.616040 0.085208 0.746143 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3430(5) -0.0940(5) 0.4873(3) 0.0319(13) Uani 1 1 d . . . . .
H41 H 0.331573 -0.020927 0.465791 0.048 Uiso 1 1 calc R U . . .
H42 H 0.275370 -0.115512 0.500232 0.048 Uiso 1 1 calc R U . . .
H43 H 0.356332 -0.146993 0.453441 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5202(5) -0.1806(5) 0.5605(3) 0.0375(14) Uani 1 1 d . . . . .
H44 H 0.519772 -0.221680 0.602854 0.056 Uiso 1 1 calc R U . . .
H45 H 0.596399 -0.151085 0.566532 0.056 Uiso 1 1 calc R U . . .
H46 H 0.499133 -0.229582 0.519526 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.025(4) . ?
Ir1 N3 2.095(4) . ?
Ir1 Si1 2.3030(15) . ?
Ir1 N2 2.357(4) . ?
Ir1 Cl1 2.5363(13) . ?
Ir1 H1 1.39(5) . ?
Si1 C9 1.925(6) . ?
Si1 C1 1.931(6) . ?
Si1 C5 1.944(6) . ?
N1 C14 1.345(7) . ?
N1 C10 1.364(6) . ?
N2 C16 1.478(7) . ?
N2 C15 1.484(7) . ?
N2 C18 1.488(7) . ?
N3 C24 1.340(7) . ?
N3 C20 1.347(6) . ?
N4 C22 1.362(7) . ?
N4 C26 1.435(8) . ?
N4 C25 1.446(7) . ?
C1 C4 1.528(10) . ?
C1 C3 1.528(11) . ?
C1 C2 1.554(8) . ?
C2 H2 0.9800 . ?
C2 H3 0.9800 . ?
C2 H4 0.9800 . ?
C3 H5 0.9800 . ?
C3 H6 0.9800 . ?
C3 H7 0.9800 . ?
C4 H8 0.9800 . ?
C4 H9 0.9800 . ?
C4 H10 0.9800 . ?
C5 C6 1.532(9) . ?
C5 C8 1.540(8) . ?
C5 C7 1.547(9) . ?
C6 H11 0.9800 . ?
C6 H12 0.9800 . ?
C6 H13 0.9800 . ?
C7 H14 0.9800 . ?
C7 H15 0.9800 . ?
C7 H16 0.9800 . ?
C8 H17 0.9800 . ?
C8 H18 0.9800 . ?
C8 H19 0.9800 . ?
C9 C10 1.485(8) . ?
C9 H20 0.9900 . ?
C9 H21 0.9900 . ?
C10 C11 1.392(8) . ?
C11 C12 1.374(8) . ?
C11 H22 0.9500 . ?
C12 C13 1.386(8) . ?
C12 H23 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H24 0.9500 . ?
C14 C15 1.510(7) . ?
C15 H25 0.9900 . ?
C15 H26 0.9900 . ?
C16 C17 1.515(8) . ?
C16 H27 0.9900 . ?
C16 H28 0.9900 . ?
C17 H29 0.9800 . ?
C17 H30 0.9800 . ?
C17 H31 0.9800 . ?
C18 C19 1.510(8) . ?
C18 H32 0.9900 . ?
C18 H33 0.9900 . ?
C19 H34 0.9800 . ?
C19 H35 0.9800 . ?
C19 H36 0.9800 . ?
C20 C21 1.375(8) . ?
C20 H37 0.9500 . ?
C21 C22 1.396(8) . ?
C21 H38 0.9500 . ?
C22 C23 1.402(7) . ?
C23 C24 1.374(7) . ?
C23 H39 0.9500 . ?
C24 H40 0.9500 . ?
C25 H41 0.9800 . ?
C25 H42 0.9800 . ?
C25 H43 0.9800 . ?
C26 H44 0.9800 . ?
C26 H45 0.9800 . ?
C26 H46 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N3 174.23(16) . . ?
N1 Ir1 Si1 85.16(12) . . ?
N3 Ir1 Si1 100.32(12) . . ?
N1 Ir1 N2 77.69(16) . . ?
N3 Ir1 N2 96.61(16) . . ?
Si1 Ir1 N2 160.54(12) . . ?
N1 Ir1 Cl1 89.23(12) . . ?
N3 Ir1 Cl1 91.21(12) . . ?
Si1 Ir1 Cl1 103.61(5) . . ?
N2 Ir1 Cl1 85.47(11) . . ?
N1 Ir1 H1 87(2) . . ?
N3 Ir1 H1 92(2) . . ?
Si1 Ir1 H1 78(2) . . ?
N2 Ir1 H1 92(2) . . ?
Cl1 Ir1 H1 176(2) . . ?
C9 Si1 C1 104.3(3) . . ?
C9 Si1 C5 105.2(3) . . ?
C1 Si1 C5 111.7(3) . . ?
C9 Si1 Ir1 96.56(17) . . ?
C1 Si1 Ir1 118.0(2) . . ?
C5 Si1 Ir1 117.7(2) . . ?
C14 N1 C10 120.5(5) . . ?
C14 N1 Ir1 116.7(3) . . ?
C10 N1 Ir1 122.8(4) . . ?
C16 N2 C15 111.3(4) . . ?
C16 N2 C18 113.0(4) . . ?
C15 N2 C18 107.1(4) . . ?
C16 N2 Ir1 111.7(3) . . ?
C15 N2 Ir1 99.8(3) . . ?
C18 N2 Ir1 113.0(3) . . ?
C24 N3 C20 114.8(5) . . ?
C24 N3 Ir1 123.9(3) . . ?
C20 N3 Ir1 120.7(4) . . ?
C22 N4 C26 121.7(5) . . ?
C22 N4 C25 119.8(5) . . ?
C26 N4 C25 118.3(5) . . ?
C4 C1 C3 108.6(6) . . ?
C4 C1 C2 109.3(6) . . ?
C3 C1 C2 105.0(6) . . ?
C4 C1 Si1 110.2(5) . . ?
C3 C1 Si1 111.6(5) . . ?
C2 C1 Si1 111.9(4) . . ?
C1 C2 H2 109.5 . . ?
C1 C2 H3 109.5 . . ?
H2 C2 H3 109.5 . . ?
C1 C2 H4 109.5 . . ?
H2 C2 H4 109.5 . . ?
H3 C2 H4 109.5 . . ?
C1 C3 H5 109.5 . . ?
C1 C3 H6 109.5 . . ?
H5 C3 H6 109.5 . . ?
C1 C3 H7 109.5 . . ?
H5 C3 H7 109.5 . . ?
H6 C3 H7 109.5 . . ?
C1 C4 H8 109.5 . . ?
C1 C4 H9 109.5 . . ?
H8 C4 H9 109.5 . . ?
C1 C4 H10 109.5 . . ?
H8 C4 H10 109.5 . . ?
H9 C4 H10 109.5 . . ?
C6 C5 C8 109.3(6) . . ?
C6 C5 C7 108.0(5) . . ?
C8 C5 C7 106.8(5) . . ?
C6 C5 Si1 110.2(4) . . ?
C8 C5 Si1 114.9(5) . . ?
C7 C5 Si1 107.3(4) . . ?
C5 C6 H11 109.5 . . ?
C5 C6 H12 109.5 . . ?
H11 C6 H12 109.5 . . ?
C5 C6 H13 109.5 . . ?
H11 C6 H13 109.5 . . ?
H12 C6 H13 109.5 . . ?
C5 C7 H14 109.5 . . ?
C5 C7 H15 109.5 . . ?
H14 C7 H15 109.5 . . ?
C5 C7 H16 109.5 . . ?
H14 C7 H16 109.5 . . ?
H15 C7 H16 109.5 . . ?
C5 C8 H17 109.5 . . ?
C5 C8 H18 109.5 . . ?
H17 C8 H18 109.5 . . ?
C5 C8 H19 109.5 . . ?
H17 C8 H19 109.5 . . ?
H18 C8 H19 109.5 . . ?
C10 C9 Si1 111.8(4) . . ?
C10 C9 H20 109.3 . . ?
Si1 C9 H20 109.3 . . ?
C10 C9 H21 109.3 . . ?
Si1 C9 H21 109.3 . . ?
H20 C9 H21 107.9 . . ?
N1 C10 C11 119.0(5) . . ?
N1 C10 C9 117.3(5) . . ?
C11 C10 C9 123.7(5) . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H22 119.6 . . ?
C10 C11 H22 119.6 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H23 120.4 . . ?
C13 C12 H23 120.4 . . ?
C12 C13 C14 118.7(5) . . ?
C12 C13 H24 120.6 . . ?
C14 C13 H24 120.6 . . ?
N1 C14 C13 121.6(5) . . ?
N1 C14 C15 117.6(5) . . ?
C13 C14 C15 120.9(5) . . ?
N2 C15 C14 110.4(4) . . ?
N2 C15 H25 109.6 . . ?
C14 C15 H25 109.6 . . ?
N2 C15 H26 109.6 . . ?
C14 C15 H26 109.6 . . ?
H25 C15 H26 108.1 . . ?
N2 C16 C17 116.3(5) . . ?
N2 C16 H27 108.2 . . ?
C17 C16 H27 108.2 . . ?
N2 C16 H28 108.2 . . ?
C17 C16 H28 108.2 . . ?
H27 C16 H28 107.4 . . ?
C16 C17 H29 109.5 . . ?
C16 C17 H30 109.5 . . ?
H29 C17 H30 109.5 . . ?
C16 C17 H31 109.5 . . ?
H29 C17 H31 109.5 . . ?
H30 C17 H31 109.5 . . ?
N2 C18 C19 115.6(5) . . ?
N2 C18 H32 108.4 . . ?
C19 C18 H32 108.4 . . ?
N2 C18 H33 108.4 . . ?
C19 C18 H33 108.4 . . ?
H32 C18 H33 107.4 . . ?
C18 C19 H34 109.5 . . ?
C18 C19 H35 109.5 . . ?
H34 C19 H35 109.5 . . ?
C18 C19 H36 109.5 . . ?
H34 C19 H36 109.5 . . ?
H35 C19 H36 109.5 . . ?
N3 C20 C21 124.9(5) . . ?
N3 C20 H37 117.6 . . ?
C21 C20 H37 117.6 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H38 120.0 . . ?
C22 C21 H38 120.0 . . ?
N4 C22 C21 122.1(5) . . ?
N4 C22 C23 122.9(5) . . ?
C21 C22 C23 115.0(5) . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H39 119.7 . . ?
C22 C23 H39 119.7 . . ?
N3 C24 C23 124.3(5) . . ?
N3 C24 H40 117.9 . . ?
C23 C24 H40 117.9 . . ?
N4 C25 H41 109.5 . . ?
N4 C25 H42 109.5 . . ?
H41 C25 H42 109.5 . . ?
N4 C25 H43 109.5 . . ?
H41 C25 H43 109.5 . . ?
H42 C25 H43 109.5 . . ?
N4 C26 H44 109.5 . . ?
N4 C26 H45 109.5 . . ?
H44 C26 H45 109.5 . . ?
N4 C26 H46 109.5 . . ?
H44 C26 H46 109.5 . . ?
H45 C26 H46 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 C10 C11 -5.1(7) . . . . ?
Ir1 N1 C10 C11 176.9(4) . . . . ?
C14 N1 C10 C9 174.1(5) . . . . ?
Ir1 N1 C10 C9 -3.8(6) . . . . ?
Si1 C9 C10 N1 21.7(6) . . . . ?
Si1 C9 C10 C11 -159.1(4) . . . . ?
N1 C10 C11 C12 4.4(8) . . . . ?
C9 C10 C11 C12 -174.8(5) . . . . ?
C10 C11 C12 C13 -0.7(9) . . . . ?
C11 C12 C13 C14 -2.1(8) . . . . ?
C10 N1 C14 C13 2.3(7) . . . . ?
Ir1 N1 C14 C13 -179.6(4) . . . . ?
C10 N1 C14 C15 -178.3(4) . . . . ?
Ir1 N1 C14 C15 -0.3(6) . . . . ?
C12 C13 C14 N1 1.3(8) . . . . ?
C12 C13 C14 C15 -178.0(5) . . . . ?
C16 N2 C15 C14 -160.5(4) . . . . ?
C18 N2 C15 C14 75.6(5) . . . . ?
Ir1 N2 C15 C14 -42.4(5) . . . . ?
N1 C14 C15 N2 33.7(6) . . . . ?
C13 C14 C15 N2 -147.0(5) . . . . ?
C15 N2 C16 C17 -63.7(6) . . . . ?
C18 N2 C16 C17 56.9(7) . . . . ?
Ir1 N2 C16 C17 -174.3(4) . . . . ?
C16 N2 C18 C19 60.5(7) . . . . ?
C15 N2 C18 C19 -176.5(5) . . . . ?
Ir1 N2 C18 C19 -67.6(6) . . . . ?
C24 N3 C20 C21 -3.3(8) . . . . ?
Ir1 N3 C20 C21 168.2(5) . . . . ?
N3 C20 C21 C22 -0.9(9) . . . . ?
C26 N4 C22 C21 -174.4(6) . . . . ?
C25 N4 C22 C21 0.6(9) . . . . ?
C26 N4 C22 C23 5.7(9) . . . . ?
C25 N4 C22 C23 -179.3(6) . . . . ?
C20 C21 C22 N4 -175.0(6) . . . . ?
C20 C21 C22 C23 4.9(8) . . . . ?
N4 C22 C23 C24 175.0(6) . . . . ?
C21 C22 C23 C24 -5.0(8) . . . . ?
C20 N3 C24 C23 3.3(8) . . . . ?
Ir1 N3 C24 C23 -167.9(4) . . . . ?
C22 C23 C24 N3 0.9(9) . . . . ?



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_complex-2
_database_code_depnum_ccdc_archive 'CCDC 1590106'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.
2018-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H46 Cl Ir N4 Si, C7 H8, 0.5(C7 H8)'
_chemical_formula_sum            'C36.50 H58 Cl Ir N4 Si'
_chemical_formula_weight         808.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   14.4572(4)
_cell_length_b                   10.2996(3)
_cell_length_c                   25.5865(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.7314(11)
_cell_angle_gamma                90
_cell_volume                     3765.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    63749
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.678
_shelx_estimated_absorpt_T_min   0.542
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.539177
_exptl_absorpt_correction_T_max  0.743431
_exptl_absorpt_process_details   
; 
HIGASHI, T. (1999). Shape - Program to obtain Crystal Shape using CCD camera.
Rigaku Corporation, Tokyo, Japan. 
HIGASHI, T. (1999). Numabs - Numerical Absorption Correction,
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            42766
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.982
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             8619
_reflns_number_gt                7860
_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       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_computing_structure_solution    'DIRDIF-2008 (PATTY)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
; 
'ORTEP-3', 'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;
_computing_publication_material  
; 
'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;

_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)+(0.0181P)²+12.7936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8619
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_restrained_S_all      1.246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.129

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.14381(2) 0.20634(2) 0.42165(2) 0.01548(6) Uani 1 1 d . . . . .
H1 H 0.260(3) 0.198(4) 0.4329(18) 0.012(11) Uiso 1 1 d . . . . .
Cl1 Cl 0.13404(8) -0.01649(10) 0.44364(4) 0.0231(2) Uani 1 1 d . . . . .
Si1 Si 0.17437(9) 0.17625(12) 0.33710(4) 0.0182(2) Uani 1 1 d . . . . .
N1 N 0.1547(2) 0.3980(4) 0.40721(14) 0.0183(7) Uani 1 1 d . . . . .
N2 N 0.1506(3) 0.2890(4) 0.50927(14) 0.0229(8) Uani 1 1 d . . . . .
N3 N -0.0100(3) 0.2296(3) 0.41157(14) 0.0192(7) Uani 1 1 d . . . . .
N4 N -0.3008(3) 0.2826(5) 0.4037(2) 0.0361(10) Uani 1 1 d . . . . .
C1 C 0.0896(3) 0.0755(4) 0.28669(17) 0.0244(9) Uani 1 1 d . . . . .
C2 C 0.0895(4) 0.1186(6) 0.22878(18) 0.0334(11) Uani 1 1 d . . . . .
H2 H 0.150096 0.097975 0.218123 0.050 Uiso 1 1 calc R U . . .
H3 H 0.078508 0.212403 0.225833 0.050 Uiso 1 1 calc R U . . .
H4 H 0.039716 0.072761 0.205686 0.050 Uiso 1 1 calc R U . . .
C3 C -0.0105(3) 0.0931(5) 0.29838(19) 0.0312(11) Uani 1 1 d . . . . .
H5 H -0.053576 0.041563 0.273313 0.047 Uiso 1 1 calc R U . . .
H6 H -0.027912 0.185007 0.294813 0.047 Uiso 1 1 calc R U . . .
H7 H -0.013963 0.064087 0.334506 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1116(4) -0.0708(5) 0.2914(2) 0.0340(11) Uani 1 1 d . . . . .
H8 H 0.114726 -0.097943 0.328345 0.051 Uiso 1 1 calc R U . . .
H9 H 0.171912 -0.087754 0.279629 0.051 Uiso 1 1 calc R U . . .
H10 H 0.062322 -0.119677 0.269271 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3033(3) 0.1306(5) 0.33145(18) 0.0270(10) Uani 1 1 d . . . . .
C6 C 0.3213(4) 0.1085(6) 0.2743(2) 0.0395(13) Uani 1 1 d . . . . .
H11 H 0.388634 0.097740 0.274067 0.059 Uiso 1 1 calc R U . . .
H12 H 0.298571 0.183447 0.252497 0.059 Uiso 1 1 calc R U . . .
H13 H 0.288278 0.030130 0.259984 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3356(4) 0.0088(6) 0.3644(2) 0.0367(12) Uani 1 1 d . . . . .
H14 H 0.299205 -0.066545 0.349637 0.055 Uiso 1 1 calc R U . . .
H15 H 0.326012 0.022136 0.401065 0.055 Uiso 1 1 calc R U . . .
H16 H 0.402199 -0.006689 0.363249 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3665(4) 0.2445(6) 0.3531(2) 0.0394(13) Uani 1 1 d . . . . .
H17 H 0.431816 0.223399 0.350707 0.059 Uiso 1 1 calc R U . . .
H18 H 0.359813 0.260234 0.390084 0.059 Uiso 1 1 calc R U . . .
H19 H 0.348078 0.322647 0.332175 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1604(4) 0.3549(4) 0.31452(17) 0.0244(9) Uani 1 1 d . . . . .
H20 H 0.209089 0.376075 0.292525 0.029 Uiso 1 1 calc R U . . .
H21 H 0.098548 0.366333 0.292391 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1684(3) 0.4470(4) 0.36039(17) 0.0217(9) Uani 1 1 d . . . . .
C11 C 0.1847(4) 0.5789(5) 0.35588(19) 0.0293(10) Uani 1 1 d . . . . .
H22 H 0.197064 0.612625 0.323077 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1835(4) 0.6618(5) 0.3977(2) 0.0356(12) Uani 1 1 d . . . . .
H23 H 0.195674 0.751757 0.394367 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1640(4) 0.6110(5) 0.4452(2) 0.0295(10) Uani 1 1 d . . . . .
H24 H 0.161471 0.666369 0.474660 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1484(3) 0.4801(4) 0.44910(18) 0.0238(9) Uani 1 1 d . . . . .
C15 C 0.1135(4) 0.4209(5) 0.49680(18) 0.0256(10) Uani 1 1 d . . . . .
H25 H 0.131947 0.477709 0.527840 0.031 Uiso 1 1 calc R U . . .
H26 H 0.044294 0.417124 0.490026 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2493(3) 0.3011(5) 0.53540(18) 0.0273(10) Uani 1 1 d . . . . .
H27 H 0.250868 0.353398 0.567992 0.033 Uiso 1 1 calc R U . . .
H28 H 0.285238 0.348709 0.511520 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2967(4) 0.1726(6) 0.5497(2) 0.0375(12) Uani 1 1 d . . . . .
H29 H 0.267047 0.130078 0.577123 0.056 Uiso 1 1 calc R U . . .
H30 H 0.363091 0.187220 0.562871 0.056 Uiso 1 1 calc R U . . .
H31 H 0.290648 0.117016 0.518232 0.056 Uiso 1 1 calc R U . . .
C18 C 0.0920(3) 0.2177(5) 0.54279(18) 0.0255(9) Uani 1 1 d . . . . .
H32 H 0.113776 0.126447 0.545534 0.031 Uiso 1 1 calc R U . . .
H33 H 0.026870 0.216925 0.524039 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0903(4) 0.2681(6) 0.5986(2) 0.0386(13) Uani 1 1 d . . . . .
H34 H 0.153085 0.261164 0.619135 0.058 Uiso 1 1 calc R U . . .
H35 H 0.046296 0.216414 0.615506 0.058 Uiso 1 1 calc R U . . .
H36 H 0.070510 0.359194 0.596949 0.058 Uiso 1 1 calc R U . . .
C20 C -0.0642(3) 0.1466(4) 0.43398(17) 0.0205(9) Uani 1 1 d . . . . .
H37 H -0.034813 0.073963 0.452439 0.025 Uiso 1 1 calc R U . . .
C21 C -0.1595(3) 0.1598(5) 0.43195(18) 0.0248(9) Uani 1 1 d . . . . .
H38 H -0.193411 0.097083 0.448580 0.030 Uiso 1 1 calc R U . . .
C22 C -0.2068(3) 0.2655(5) 0.40546(18) 0.0265(10) Uani 1 1 d . . . . .
C23 C -0.1505(3) 0.3513(5) 0.38119(19) 0.0267(10) Uani 1 1 d . . . . .
H39 H -0.177929 0.423886 0.361815 0.032 Uiso 1 1 calc R U . . .
C24 C -0.0555(3) 0.3300(4) 0.38552(17) 0.0216(9) Uani 1 1 d . . . . .
H40 H -0.019553 0.390468 0.368979 0.026 Uiso 1 1 calc R U . . .
C25 C -0.3564(4) 0.1826(7) 0.4247(3) 0.0518(17) Uani 1 1 d . . . . .
H41 H -0.357280 0.104245 0.402948 0.078 Uiso 1 1 calc R U . . .
H42 H -0.420452 0.214174 0.424160 0.078 Uiso 1 1 calc R U . . .
H43 H -0.328673 0.162323 0.461171 0.078 Uiso 1 1 calc R U . . .
C26 C -0.3499(4) 0.3850(6) 0.3724(3) 0.0463(15) Uani 1 1 d . . . . .
H44 H -0.315392 0.466626 0.379188 0.070 Uiso 1 1 calc R U . . .
H45 H -0.412717 0.394770 0.381837 0.070 Uiso 1 1 calc R U . . .
H46 H -0.354924 0.362953 0.334773 0.070 Uiso 1 1 calc R U . . .
C27 C 0.5787(4) 0.1123(6) 0.2227(2) 0.0419(14) Uani 1 1 d . . . . .
C28 C 0.5764(5) -0.0037(7) 0.2496(3) 0.0512(17) Uani 1 1 d . . . . .
H47 H 0.524240 -0.059871 0.240711 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6483(5) -0.0406(7) 0.2894(3) 0.0579(18) Uani 1 1 d . . . . .
H48 H 0.644952 -0.120367 0.307606 0.069 Uiso 1 1 calc R U . . .
C30 C 0.7243(5) 0.0400(9) 0.3019(3) 0.060(2) Uani 1 1 d . . . . .
H49 H 0.774165 0.015573 0.328646 0.072 Uiso 1 1 calc R U . . .
C31 C 0.7280(5) 0.1558(8) 0.2758(3) 0.059(2) Uani 1 1 d . . . . .
H50 H 0.780509 0.211176 0.284779 0.071 Uiso 1 1 calc R U . . .
C32 C 0.6570(5) 0.1924(7) 0.2370(3) 0.0524(17) Uani 1 1 d . . . . .
H51 H 0.660807 0.273151 0.219444 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5022(5) 0.1492(9) 0.1782(3) 0.063(2) Uani 1 1 d . . . . .
H52 H 0.509497 0.099048 0.146493 0.095 Uiso 1 1 calc R U . . .
H53 H 0.506563 0.242111 0.170590 0.095 Uiso 1 1 calc R U . . .
H54 H 0.441079 0.130435 0.188503 0.095 Uiso 1 1 calc R U . . .
C34 C 0.5399(4) 0.1122(7) 0.0255(2) 0.0448(14) Uani 1 1 d . . . . .
H55 H 0.567071 0.187817 0.042724 0.054 Uiso 0.5 1 calc R U P A 1
C35 C 0.5759(4) -0.0111(7) 0.0393(3) 0.0473(15) Uani 1 1 d . . . . .
H56 H 0.628113 -0.019691 0.066458 0.057 Uiso 1 1 calc R U . . .
C36 C 0.5366(4) -0.1206(7) 0.0139(2) 0.0459(14) Uani 1 1 d . . . . .
H57 H 0.562657 -0.203293 0.023709 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5813(10) 0.2412(14) 0.0528(5) 0.053(3) Uani 0.5 1 d . . P B 2
H58 H 0.642643 0.258666 0.042526 0.080 Uiso 0.5 1 calc R U P B 2
H59 H 0.588019 0.231586 0.091343 0.080 Uiso 0.5 1 calc R U P B 2
H60 H 0.538884 0.313637 0.041653 0.080 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.019(4) . ?
Ir1 N3 2.212(4) . ?
Ir1 Si1 2.2938(11) . ?
Ir1 Cl1 2.3724(11) . ?
Ir1 N2 2.386(4) . ?
Ir1 H1 1.66(5) . ?
Si1 C9 1.930(5) . ?
Si1 C1 1.940(5) . ?
Si1 C5 1.950(5) . ?
N1 C10 1.342(5) . ?
N1 C14 1.379(6) . ?
N2 C15 1.477(6) . ?
N2 C16 1.487(6) . ?
N2 C18 1.487(6) . ?
N3 C20 1.346(6) . ?
N3 C24 1.347(6) . ?
N4 C22 1.364(6) . ?
N4 C26 1.445(7) . ?
N4 C25 1.457(8) . ?
C1 C3 1.532(7) . ?
C1 C4 1.541(7) . ?
C1 C2 1.547(6) . ?
C2 H2 0.9800 . ?
C2 H3 0.9800 . ?
C2 H4 0.9800 . ?
C3 H5 0.9800 . ?
C3 H6 0.9800 . ?
C3 H7 0.9800 . ?
C4 H8 0.9800 . ?
C4 H9 0.9800 . ?
C4 H10 0.9800 . ?
C5 C8 1.538(8) . ?
C5 C6 1.541(6) . ?
C5 C7 1.543(7) . ?
C6 H11 0.9800 . ?
C6 H12 0.9800 . ?
C6 H13 0.9800 . ?
C7 H14 0.9800 . ?
C7 H15 0.9800 . ?
C7 H16 0.9800 . ?
C8 H17 0.9800 . ?
C8 H18 0.9800 . ?
C8 H19 0.9800 . ?
C9 C10 1.499(6) . ?
C9 H20 0.9900 . ?
C9 H21 0.9900 . ?
C10 C11 1.387(7) . ?
C11 C12 1.372(7) . ?
C11 H22 0.9500 . ?
C12 C13 1.389(7) . ?
C12 H23 0.9500 . ?
C13 C14 1.374(7) . ?
C13 H24 0.9500 . ?
C14 C15 1.518(6) . ?
C15 H25 0.9900 . ?
C15 H26 0.9900 . ?
C16 C17 1.510(7) . ?
C16 H27 0.9900 . ?
C16 H28 0.9900 . ?
C17 H29 0.9800 . ?
C17 H30 0.9800 . ?
C17 H31 0.9800 . ?
C18 C19 1.522(6) . ?
C18 H32 0.9900 . ?
C18 H33 0.9900 . ?
C19 H34 0.9800 . ?
C19 H35 0.9800 . ?
C19 H36 0.9800 . ?
C20 C21 1.377(6) . ?
C20 H37 0.9500 . ?
C21 C22 1.404(7) . ?
C21 H38 0.9500 . ?
C22 C23 1.409(7) . ?
C23 C24 1.379(7) . ?
C23 H39 0.9500 . ?
C24 H40 0.9500 . ?
C25 H41 0.9800 . ?
C25 H42 0.9800 . ?
C25 H43 0.9800 . ?
C26 H44 0.9800 . ?
C26 H45 0.9800 . ?
C26 H46 0.9800 . ?
C27 C28 1.381(10) . ?
C27 C32 1.403(8) . ?
C27 C33 1.512(10) . ?
C28 C29 1.393(11) . ?
C28 H47 0.9500 . ?
C29 C30 1.375(10) . ?
C29 H48 0.9500 . ?
C30 C31 1.371(12) . ?
C30 H49 0.9500 . ?
C31 C32 1.368(11) . ?
C31 H50 0.9500 . ?
C32 H51 0.9500 . ?
C33 H52 0.9800 . ?
C33 H53 0.9800 . ?
C33 H54 0.9800 . ?
C34 C36 1.381(8) 3_655 ?
C34 C35 1.397(9) . ?
C34 C37 1.577(14) . ?
C34 H55 0.9500 . ?
C35 C36 1.379(10) . ?
C35 H56 0.9500 . ?
C36 H57 0.9500 . ?
C37 H58 0.9800 . ?
C37 H59 0.9800 . ?
C37 H60 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N3 88.73(14) . . ?
N1 Ir1 Si1 85.87(10) . . ?
N3 Ir1 Si1 103.81(10) . . ?
N1 Ir1 Cl1 176.82(10) . . ?
N3 Ir1 Cl1 92.14(10) . . ?
Si1 Ir1 Cl1 96.89(4) . . ?
N1 Ir1 N2 80.21(14) . . ?
N3 Ir1 N2 88.16(13) . . ?
Si1 Ir1 N2 161.45(10) . . ?
Cl1 Ir1 N2 96.76(10) . . ?
N1 Ir1 H1 88.9(16) . . ?
N3 Ir1 H1 175.5(16) . . ?
Si1 Ir1 H1 79.8(16) . . ?
Cl1 Ir1 H1 90.1(16) . . ?
N2 Ir1 H1 87.7(16) . . ?
C9 Si1 C1 106.5(2) . . ?
C9 Si1 C5 105.4(2) . . ?
C1 Si1 C5 109.7(2) . . ?
C9 Si1 Ir1 97.30(14) . . ?
C1 Si1 Ir1 120.44(15) . . ?
C5 Si1 Ir1 115.20(15) . . ?
C10 N1 C14 120.0(4) . . ?
C10 N1 Ir1 123.9(3) . . ?
C14 N1 Ir1 116.2(3) . . ?
C15 N2 C16 108.2(4) . . ?
C15 N2 C18 111.1(4) . . ?
C16 N2 C18 111.9(4) . . ?
C15 N2 Ir1 99.4(3) . . ?
C16 N2 Ir1 110.6(3) . . ?
C18 N2 Ir1 114.8(3) . . ?
C20 N3 C24 115.3(4) . . ?
C20 N3 Ir1 121.5(3) . . ?
C24 N3 Ir1 123.2(3) . . ?
C22 N4 C26 121.0(5) . . ?
C22 N4 C25 119.9(5) . . ?
C26 N4 C25 117.9(5) . . ?
C3 C1 C4 106.9(4) . . ?
C3 C1 C2 106.8(4) . . ?
C4 C1 C2 109.0(4) . . ?
C3 C1 Si1 109.1(3) . . ?
C4 C1 Si1 111.6(3) . . ?
C2 C1 Si1 113.1(3) . . ?
C1 C2 H2 109.5 . . ?
C1 C2 H3 109.5 . . ?
H2 C2 H3 109.5 . . ?
C1 C2 H4 109.5 . . ?
H2 C2 H4 109.5 . . ?
H3 C2 H4 109.5 . . ?
C1 C3 H5 109.5 . . ?
C1 C3 H6 109.5 . . ?
H5 C3 H6 109.5 . . ?
C1 C3 H7 109.5 . . ?
H5 C3 H7 109.5 . . ?
H6 C3 H7 109.5 . . ?
C1 C4 H8 109.5 . . ?
C1 C4 H9 109.5 . . ?
H8 C4 H9 109.5 . . ?
C1 C4 H10 109.5 . . ?
H8 C4 H10 109.5 . . ?
H9 C4 H10 109.5 . . ?
C8 C5 C6 106.1(4) . . ?
C8 C5 C7 108.1(4) . . ?
C6 C5 C7 108.5(4) . . ?
C8 C5 Si1 108.1(3) . . ?
C6 C5 Si1 114.0(4) . . ?
C7 C5 Si1 111.7(3) . . ?
C5 C6 H11 109.5 . . ?
C5 C6 H12 109.5 . . ?
H11 C6 H12 109.5 . . ?
C5 C6 H13 109.5 . . ?
H11 C6 H13 109.5 . . ?
H12 C6 H13 109.5 . . ?
C5 C7 H14 109.5 . . ?
C5 C7 H15 109.5 . . ?
H14 C7 H15 109.5 . . ?
C5 C7 H16 109.5 . . ?
H14 C7 H16 109.5 . . ?
H15 C7 H16 109.5 . . ?
C5 C8 H17 109.5 . . ?
C5 C8 H18 109.5 . . ?
H17 C8 H18 109.5 . . ?
C5 C8 H19 109.5 . . ?
H17 C8 H19 109.5 . . ?
H18 C8 H19 109.5 . . ?
C10 C9 Si1 112.1(3) . . ?
C10 C9 H20 109.2 . . ?
Si1 C9 H20 109.2 . . ?
C10 C9 H21 109.2 . . ?
Si1 C9 H21 109.2 . . ?
H20 C9 H21 107.9 . . ?
N1 C10 C11 119.5(4) . . ?
N1 C10 C9 117.2(4) . . ?
C11 C10 C9 123.3(4) . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H22 119.3 . . ?
C10 C11 H22 119.3 . . ?
C11 C12 C13 118.5(5) . . ?
C11 C12 H23 120.8 . . ?
C13 C12 H23 120.8 . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H24 120.3 . . ?
C12 C13 H24 120.3 . . ?
C13 C14 N1 121.0(4) . . ?
C13 C14 C15 122.1(4) . . ?
N1 C14 C15 116.6(4) . . ?
N2 C15 C14 112.9(4) . . ?
N2 C15 H25 109.0 . . ?
C14 C15 H25 109.0 . . ?
N2 C15 H26 109.0 . . ?
C14 C15 H26 109.0 . . ?
H25 C15 H26 107.8 . . ?
N2 C16 C17 113.9(4) . . ?
N2 C16 H27 108.8 . . ?
C17 C16 H27 108.8 . . ?
N2 C16 H28 108.8 . . ?
C17 C16 H28 108.8 . . ?
H27 C16 H28 107.7 . . ?
C16 C17 H29 109.5 . . ?
C16 C17 H30 109.5 . . ?
H29 C17 H30 109.5 . . ?
C16 C17 H31 109.5 . . ?
H29 C17 H31 109.5 . . ?
H30 C17 H31 109.5 . . ?
N2 C18 C19 117.6(4) . . ?
N2 C18 H32 107.9 . . ?
C19 C18 H32 107.9 . . ?
N2 C18 H33 107.9 . . ?
C19 C18 H33 107.9 . . ?
H32 C18 H33 107.2 . . ?
C18 C19 H34 109.5 . . ?
C18 C19 H35 109.5 . . ?
H34 C19 H35 109.5 . . ?
C18 C19 H36 109.5 . . ?
H34 C19 H36 109.5 . . ?
H35 C19 H36 109.5 . . ?
N3 C20 C21 124.4(4) . . ?
N3 C20 H37 117.8 . . ?
C21 C20 H37 117.8 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H38 119.8 . . ?
C22 C21 H38 119.8 . . ?
N4 C22 C21 121.7(5) . . ?
N4 C22 C23 123.0(5) . . ?
C21 C22 C23 115.3(4) . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H39 120.0 . . ?
C22 C23 H39 120.0 . . ?
N3 C24 C23 124.6(4) . . ?
N3 C24 H40 117.7 . . ?
C23 C24 H40 117.7 . . ?
N4 C25 H41 109.5 . . ?
N4 C25 H42 109.5 . . ?
H41 C25 H42 109.5 . . ?
N4 C25 H43 109.5 . . ?
H41 C25 H43 109.5 . . ?
H42 C25 H43 109.5 . . ?
N4 C26 H44 109.5 . . ?
N4 C26 H45 109.5 . . ?
H44 C26 H45 109.5 . . ?
N4 C26 H46 109.5 . . ?
H44 C26 H46 109.5 . . ?
H45 C26 H46 109.5 . . ?
C28 C27 C32 117.4(6) . . ?
C28 C27 C33 121.5(6) . . ?
C32 C27 C33 121.1(6) . . ?
C27 C28 C29 121.8(6) . . ?
C27 C28 H47 119.1 . . ?
C29 C28 H47 119.1 . . ?
C30 C29 C28 119.1(7) . . ?
C30 C29 H48 120.4 . . ?
C28 C29 H48 120.4 . . ?
C31 C30 C29 120.0(7) . . ?
C31 C30 H49 120.0 . . ?
C29 C30 H49 120.0 . . ?
C32 C31 C30 120.9(7) . . ?
C32 C31 H50 119.6 . . ?
C30 C31 H50 119.6 . . ?
C31 C32 C27 120.8(7) . . ?
C31 C32 H51 119.6 . . ?
C27 C32 H51 119.6 . . ?
C27 C33 H52 109.5 . . ?
C27 C33 H53 109.5 . . ?
H52 C33 H53 109.5 . . ?
C27 C33 H54 109.5 . . ?
H52 C33 H54 109.5 . . ?
H53 C33 H54 109.5 . . ?
C36 C34 C35 117.8(6) 3_655 . ?
C36 C34 C37 118.6(8) 3_655 . ?
C35 C34 C37 123.5(8) . . ?
C36 C34 H55 121.1 3_655 . ?
C35 C34 H55 121.1 . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H56 119.6 . . ?
C34 C35 H56 119.6 . . ?
C35 C36 C34 121.3(6) . 3_655 ?
C35 C36 H57 119.4 . . ?
C34 C36 H57 119.4 3_655 . ?
C34 C37 H58 109.5 . . ?
C34 C37 H59 109.5 . . ?
H58 C37 H59 109.5 . . ?
C34 C37 H60 109.5 . . ?
H58 C37 H60 109.5 . . ?
H59 C37 H60 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 C10 C11 5.9(7) . . . . ?
Ir1 N1 C10 C11 -173.3(4) . . . . ?
C14 N1 C10 C9 -171.2(4) . . . . ?
Ir1 N1 C10 C9 9.7(6) . . . . ?
Si1 C9 C10 N1 -20.0(5) . . . . ?
Si1 C9 C10 C11 163.1(4) . . . . ?
N1 C10 C11 C12 -2.7(8) . . . . ?
C9 C10 C11 C12 174.2(5) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C12 C13 C14 N1 2.0(8) . . . . ?
C12 C13 C14 C15 -171.2(5) . . . . ?
C10 N1 C14 C13 -5.7(7) . . . . ?
Ir1 N1 C14 C13 173.6(4) . . . . ?
C10 N1 C14 C15 167.9(4) . . . . ?
Ir1 N1 C14 C15 -12.9(5) . . . . ?
C16 N2 C15 C14 76.3(5) . . . . ?
C18 N2 C15 C14 -160.5(4) . . . . ?
Ir1 N2 C15 C14 -39.2(4) . . . . ?
C13 C14 C15 N2 -146.9(5) . . . . ?
N1 C14 C15 N2 39.6(6) . . . . ?
C15 N2 C16 C17 -179.1(4) . . . . ?
C18 N2 C16 C17 58.2(5) . . . . ?
Ir1 N2 C16 C17 -71.2(4) . . . . ?
C15 N2 C18 C19 -66.1(6) . . . . ?
C16 N2 C18 C19 54.9(6) . . . . ?
Ir1 N2 C18 C19 -177.9(4) . . . . ?
C24 N3 C20 C21 -0.6(6) . . . . ?
Ir1 N3 C20 C21 175.9(3) . . . . ?
N3 C20 C21 C22 -0.3(7) . . . . ?
C26 N4 C22 C21 -174.3(5) . . . . ?
C25 N4 C22 C21 -6.7(8) . . . . ?
C26 N4 C22 C23 5.7(8) . . . . ?
C25 N4 C22 C23 173.3(5) . . . . ?
C20 C21 C22 N4 -178.6(5) . . . . ?
C20 C21 C22 C23 1.3(7) . . . . ?
N4 C22 C23 C24 178.5(5) . . . . ?
C21 C22 C23 C24 -1.5(7) . . . . ?
C20 N3 C24 C23 0.4(6) . . . . ?
Ir1 N3 C24 C23 -176.1(3) . . . . ?
C22 C23 C24 N3 0.7(7) . . . . ?
C32 C27 C28 C29 0.1(9) . . . . ?
C33 C27 C28 C29 177.5(6) . . . . ?
C27 C28 C29 C30 -0.7(10) . . . . ?
C28 C29 C30 C31 0.8(10) . . . . ?
C29 C30 C31 C32 -0.3(11) . . . . ?
C30 C31 C32 C27 -0.2(10) . . . . ?
C28 C27 C32 C31 0.3(9) . . . . ?
C33 C27 C32 C31 -177.1(6) . . . . ?
C36 C34 C35 C36 0.5(10) 3_655 . . . ?
C37 C34 C35 C36 -180.0(8) . . . . ?
C34 C35 C36 C34 -0.5(10) . . . 3_655 ?



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
