# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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-1
_database_code_depnum_ccdc_archive 'CCDC 2167507'
loop_
_audit_author_name
_audit_author_address
'Takashi Komuro'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H28 Cl Ir N2 Si'
_chemical_formula_sum            'C19 H28 Cl Ir N2 Si'
_chemical_formula_weight         540.17

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                   13.0266(10)
_cell_length_b                   9.0938(5)
_cell_length_c                   17.1609(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.959(4)
_cell_angle_gamma                90
_cell_volume                     2017.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25463
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    6.812
_shelx_estimated_absorpt_T_min   0.343
_shelx_estimated_absorpt_T_max   0.428
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.233815
_exptl_absorpt_correction_T_max  0.455645
_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     0.71073
_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            20365
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.700
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998

_reflns_number_total             4608
_reflns_number_gt                4285
_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-2018/1 (Sheldrick, 2018)'
_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)+(0.0460P)²+2.1524P] 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         4608
_refine_ls_number_parameters     227
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.171
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.205

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 0.11676(2) 0.10528(2) 0.37859(2) 0.01893(9) Uani 1 1 d D . . . .
H1 H 0.132(6) -0.052(3) 0.340(3) 0.051(18) Uiso 1 1 d D . . . .
Cl1 Cl 0.04584(10) 0.15079(13) 0.24938(6) 0.0293(2) Uani 1 1 d . . . . .
Si1 Si 0.29137(10) 0.09291(12) 0.37875(7) 0.0206(3) Uani 1 1 d . . . . .
N1 N 0.1549(3) 0.0629(4) 0.49214(19) 0.0197(7) Uani 1 1 d . . . . .
N2 N 0.0202(3) 0.2541(4) 0.43033(19) 0.0219(7) Uani 1 1 d . . . . .
C1 C 0.3511(4) 0.2832(5) 0.4074(2) 0.0239(8) Uani 1 1 d . . . . .
C2 C 0.4679(4) 0.2919(6) 0.4075(3) 0.0350(11) Uani 1 1 d . . . . .
H2 H 0.484872 0.282465 0.353671 0.053 Uiso 1 1 calc R U . . .
H3 H 0.500949 0.212028 0.439746 0.053 Uiso 1 1 calc R U . . .
H4 H 0.493004 0.386688 0.429310 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3286(4) 0.3207(5) 0.4913(3) 0.0301(10) Uani 1 1 d . . . . .
H5 H 0.359771 0.245823 0.527846 0.045 Uiso 1 1 calc R U . . .
H6 H 0.253698 0.322995 0.492870 0.045 Uiso 1 1 calc R U . . .
H7 H 0.358115 0.417168 0.506466 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3000(5) 0.4012(5) 0.3519(3) 0.0331(12) Uani 1 1 d . . . . .
H8 H 0.324571 0.498595 0.370156 0.050 Uiso 1 1 calc R U . . .
H9 H 0.224766 0.396178 0.351203 0.050 Uiso 1 1 calc R U . . .
H10 H 0.318016 0.384366 0.298786 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3499(4) 0.0040(6) 0.2920(3) 0.0304(10) Uani 1 1 d . . . . .
C6 C 0.3458(6) 0.1102(6) 0.2219(3) 0.0442(15) Uani 1 1 d . . . . .
H11 H 0.373337 0.061063 0.178023 0.066 Uiso 1 1 calc R U . . .
H12 H 0.387411 0.197560 0.237215 0.066 Uiso 1 1 calc R U . . .
H13 H 0.273952 0.139522 0.205758 0.066 Uiso 1 1 calc R U . . .
C7 C 0.2909(5) -0.1339(6) 0.2640(3) 0.0401(13) Uani 1 1 d . . . . .
H14 H 0.324768 -0.180491 0.222337 0.060 Uiso 1 1 calc R U . . .
H15 H 0.219767 -0.107706 0.243488 0.060 Uiso 1 1 calc R U . . .
H16 H 0.290197 -0.202415 0.307943 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4615(5) -0.0417(8) 0.3170(4) 0.0478(14) Uani 1 1 d . . . . .
H17 H 0.464099 -0.109730 0.361445 0.072 Uiso 1 1 calc R U . . .
H18 H 0.503108 0.045630 0.332557 0.072 Uiso 1 1 calc R U . . .
H19 H 0.489132 -0.090322 0.273002 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3195(4) -0.0382(5) 0.4660(3) 0.0276(9) Uani 1 1 d . . . . .
H20 H 0.315562 -0.141424 0.447539 0.033 Uiso 1 1 calc R U . . .
H21 H 0.389965 -0.020325 0.492998 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2415(4) -0.0122(4) 0.5213(2) 0.0232(8) Uani 1 1 d . . . . .
C11 C 0.2544(4) -0.0550(5) 0.6003(2) 0.0260(9) Uani 1 1 d . . . . .
H22 H 0.312999 -0.111781 0.620231 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1835(4) -0.0156(5) 0.6490(2) 0.0292(10) Uani 1 1 d . . . . .
H23 H 0.189993 -0.050290 0.701627 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1025(4) 0.0748(5) 0.6211(2) 0.0245(9) Uani 1 1 d . . . . .
H24 H 0.055705 0.109421 0.655356 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0899(4) 0.1151(4) 0.5421(3) 0.0211(9) Uani 1 1 d . . . . .
C15 C 0.0131(4) 0.2195(4) 0.5067(2) 0.0220(8) Uani 1 1 d . . . . .
C16 C -0.0622(4) 0.2857(5) 0.5469(3) 0.0256(9) Uani 1 1 d . . . . .
H25 H -0.068801 0.259076 0.599646 0.031 Uiso 1 1 calc R U . . .
C17 C -0.1262(5) 0.3894(5) 0.5089(3) 0.0315(11) Uani 1 1 d . . . . .
H26 H -0.177286 0.435653 0.535551 0.038 Uiso 1 1 calc R U . . .
C18 C -0.1167(4) 0.4274(5) 0.4313(3) 0.0296(10) Uani 1 1 d . . . . .
H27 H -0.159697 0.500689 0.404878 0.036 Uiso 1 1 calc R U . . .
C19 C -0.0426(4) 0.3553(5) 0.3940(3) 0.0241(9) Uani 1 1 d . . . . .
H28 H -0.036402 0.378570 0.340794 0.029 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 1.990(3) . ?
Ir1 N2 2.115(4) . ?
Ir1 Si1 2.2771(14) . ?
Ir1 Cl1 2.3334(10) . ?
Ir1 H1 1.598(10) . ?
Si1 C9 1.915(4) . ?
Si1 C5 1.931(5) . ?
Si1 C1 1.937(4) . ?
N1 C10 1.361(6) . ?
N1 C14 1.362(6) . ?
N2 C19 1.335(6) . ?
N2 C15 1.362(5) . ?
C1 C2 1.523(7) . ?
C1 C4 1.532(6) . ?
C1 C3 1.542(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 C7 1.518(7) . ?
C5 C8 1.523(7) . ?
C5 C6 1.538(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 1.490(6) . ?
C9 H20 0.9900 . ?
C9 H21 0.9900 . ?
C10 C11 1.401(6) . ?
C11 C12 1.367(7) . ?
C11 H22 0.9500 . ?
C12 C13 1.377(7) . ?
C12 H23 0.9500 . ?
C13 C14 1.395(6) . ?
C13 H24 0.9500 . ?
C14 C15 1.458(6) . ?
C15 C16 1.402(6) . ?
C16 C17 1.370(7) . ?
C16 H25 0.9500 . ?
C17 C18 1.396(7) . ?
C17 H26 0.9500 . ?
C18 C19 1.386(7) . ?
C18 H27 0.9500 . ?
C19 H28 0.9500 . ?

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 78.67(14) . . ?
N1 Ir1 Si1 81.84(12) . . ?
N2 Ir1 Si1 132.52(10) . . ?
N1 Ir1 Cl1 171.22(12) . . ?
N2 Ir1 Cl1 95.65(10) . . ?
Si1 Ir1 Cl1 106.88(4) . . ?
N1 Ir1 H1 102(2) . . ?
N2 Ir1 H1 149(3) . . ?
Si1 Ir1 H1 78(3) . . ?
Cl1 Ir1 H1 79(2) . . ?
C9 Si1 C5 106.7(2) . . ?
C9 Si1 C1 108.97(19) . . ?
C5 Si1 C1 112.7(2) . . ?
C9 Si1 Ir1 97.36(16) . . ?
C5 Si1 Ir1 120.49(16) . . ?
C1 Si1 Ir1 109.09(14) . . ?
C10 N1 C14 119.6(4) . . ?
C10 N1 Ir1 123.7(3) . . ?
C14 N1 Ir1 116.6(3) . . ?
C19 N2 C15 120.0(4) . . ?
C19 N2 Ir1 127.4(3) . . ?
C15 N2 Ir1 111.7(3) . . ?
C2 C1 C4 108.9(4) . . ?
C2 C1 C3 106.8(4) . . ?
C4 C1 C3 107.9(4) . . ?
C2 C1 Si1 114.7(3) . . ?
C4 C1 Si1 109.7(3) . . ?
C3 C1 Si1 108.6(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 107.0(5) . . ?
C7 C5 C6 107.6(4) . . ?
C8 C5 C6 109.5(5) . . ?
C7 C5 Si1 111.0(4) . . ?
C8 C5 Si1 110.5(3) . . ?
C6 C5 Si1 111.2(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 108.6(3) . . ?
C10 C9 H20 110.0 . . ?
Si1 C9 H20 110.0 . . ?
C10 C9 H21 110.0 . . ?
Si1 C9 H21 110.0 . . ?
H20 C9 H21 108.4 . . ?
N1 C10 C11 119.5(4) . . ?
N1 C10 C9 116.4(4) . . ?
C11 C10 C9 124.1(4) . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H22 119.7 . . ?
C10 C11 H22 119.7 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H23 120.3 . . ?
C13 C12 H23 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H24 120.3 . . ?
C14 C13 H24 120.3 . . ?
N1 C14 C13 120.8(4) . . ?
N1 C14 C15 114.4(4) . . ?
C13 C14 C15 124.8(4) . . ?
N2 C15 C16 120.6(4) . . ?
N2 C15 C14 115.4(4) . . ?
C16 C15 C14 124.1(4) . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H25 120.6 . . ?
C15 C16 H25 120.6 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H26 119.8 . . ?
C18 C17 H26 119.8 . . ?
C19 C18 C17 118.1(4) . . ?
C19 C18 H27 121.0 . . ?
C17 C18 H27 121.0 . . ?
N2 C19 C18 122.1(4) . . ?
N2 C19 H28 118.9 . . ?
C18 C19 H28 118.9 . . ?

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 9.9(6) . . . . ?
Ir1 N1 C10 C11 -170.9(3) . . . . ?
C14 N1 C10 C9 -167.6(4) . . . . ?
Ir1 N1 C10 C9 11.6(5) . . . . ?
Si1 C9 C10 N1 16.8(5) . . . . ?
Si1 C9 C10 C11 -160.6(4) . . . . ?
N1 C10 C11 C12 -3.2(7) . . . . ?
C9 C10 C11 C12 174.1(4) . . . . ?
C10 C11 C12 C13 -4.3(7) . . . . ?
C11 C12 C13 C14 5.0(7) . . . . ?
C10 N1 C14 C13 -9.3(6) . . . . ?
Ir1 N1 C14 C13 171.5(3) . . . . ?
C10 N1 C14 C15 167.4(4) . . . . ?
Ir1 N1 C14 C15 -11.8(5) . . . . ?
C12 C13 C14 N1 1.7(6) . . . . ?
C12 C13 C14 C15 -174.5(4) . . . . ?
C19 N2 C15 C16 2.2(6) . . . . ?
Ir1 N2 C15 C16 -167.3(3) . . . . ?
C19 N2 C15 C14 -176.1(4) . . . . ?
Ir1 N2 C15 C14 14.4(4) . . . . ?
N1 C14 C15 N2 -2.5(5) . . . . ?
C13 C14 C15 N2 173.9(4) . . . . ?
N1 C14 C15 C16 179.2(4) . . . . ?
C13 C14 C15 C16 -4.3(7) . . . . ?
N2 C15 C16 C17 -2.2(6) . . . . ?
C14 C15 C16 C17 175.9(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C16 C17 C18 C19 1.3(8) . . . . ?
C15 N2 C19 C18 -0.4(7) . . . . ?
Ir1 N2 C19 C18 167.4(4) . . . . ?
C17 C18 C19 N2 -1.4(7) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-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 2167508'
loop_
_audit_author_name
_audit_author_address
'Takashi Komuro'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H28 Cl N2 Rh Si'
_chemical_formula_sum            'C19 H28 Cl N2 Rh Si'
_chemical_formula_weight         450.88

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'
Rh Rh -1.1178 0.9187 '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                   15.0274(15)
_cell_length_b                   14.7588(13)
_cell_length_c                   9.1280(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.520(4)
_cell_angle_gamma                90
_cell_volume                     2015.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15925
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.043
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.872213
_exptl_absorpt_correction_T_max  0.942443
_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     0.71073
_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            19098
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.723
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_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             4613
_reflns_number_gt                4213
_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-2018/1 (Sheldrick, 2018)'
_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)+(0.0200P)²+1.8233P] 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         4613
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.082

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
Rh1 Rh 0.15713(2) 0.01484(2) 0.17445(2) 0.01781(6) Uani 1 1 d . . . . .
H1 H 0.206(2) 0.101(2) 0.149(3) 0.041(8) Uiso 1 1 d . . . . .
Cl1 Cl 0.13846(4) 0.07188(4) 0.40750(6) 0.02970(13) Uani 1 1 d . . . . .
Si1 Si 0.30886(4) 0.02652(4) 0.16582(6) 0.01782(12) Uani 1 1 d . . . . .
N1 N 0.16341(12) -0.04038(13) -0.02580(19) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.04998(13) -0.07827(13) 0.1678(2) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.35950(16) -0.08750(16) 0.2364(3) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.3199(2) -0.16579(17) 0.1393(3) 0.0380(6) Uani 1 1 d . . . . .
H2 H 0.348504 -0.222860 0.172460 0.057 Uiso 1 1 calc R U . . .
H3 H 0.330722 -0.154558 0.036632 0.057 Uiso 1 1 calc R U . . .
H4 H 0.255457 -0.169758 0.146870 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3391(2) -0.1070(2) 0.3952(3) 0.0382(6) Uani 1 1 d . . . . .
H5 H 0.360794 -0.167632 0.424041 0.057 Uiso 1 1 calc R U . . .
H6 H 0.274440 -0.103864 0.401244 0.057 Uiso 1 1 calc R U . . .
H7 H 0.369142 -0.061858 0.461437 0.057 Uiso 1 1 calc R U . . .
C4 C 0.46154(17) -0.08882(18) 0.2293(3) 0.0320(6) Uani 1 1 d . . . . .
H8 H 0.489491 -0.042986 0.296523 0.048 Uiso 1 1 calc R U . . .
H9 H 0.475041 -0.075491 0.128661 0.048 Uiso 1 1 calc R U . . .
H10 H 0.484984 -0.148818 0.258359 0.048 Uiso 1 1 calc R U . . .
C5 C 0.37731(16) 0.12939(16) 0.2434(3) 0.0253(5) Uani 1 1 d . . . . .
C6 C 0.4016(2) 0.1220(2) 0.4103(3) 0.0393(7) Uani 1 1 d . . . . .
H11 H 0.441008 0.069827 0.431527 0.059 Uiso 1 1 calc R U . . .
H12 H 0.346939 0.114170 0.459476 0.059 Uiso 1 1 calc R U . . .
H13 H 0.432293 0.177435 0.446316 0.059 Uiso 1 1 calc R U . . .
C7 C 0.32239(18) 0.21683(17) 0.2145(3) 0.0346(6) Uani 1 1 d . . . . .
H14 H 0.268643 0.214007 0.267218 0.052 Uiso 1 1 calc R U . . .
H15 H 0.304984 0.222911 0.108705 0.052 Uiso 1 1 calc R U . . .
H16 H 0.358610 0.269187 0.249171 0.052 Uiso 1 1 calc R U . . .
C8 C 0.46329(18) 0.14070(18) 0.1657(3) 0.0362(6) Uani 1 1 d . . . . .
H17 H 0.496709 0.193448 0.206420 0.054 Uiso 1 1 calc R U . . .
H18 H 0.447515 0.149584 0.060033 0.054 Uiso 1 1 calc R U . . .
H19 H 0.500304 0.086241 0.181377 0.054 Uiso 1 1 calc R U . . .
C9 C 0.30757(16) 0.03072(16) -0.0441(2) 0.0242(5) Uani 1 1 d . . . . .
H20 H 0.301497 0.094236 -0.078499 0.029 Uiso 1 1 calc R U . . .
H21 H 0.364401 0.006239 -0.074170 0.029 Uiso 1 1 calc R U . . .
C10 C 0.23058(16) -0.02445(16) -0.1120(2) 0.0232(5) Uani 1 1 d . . . . .
C11 C 0.22756(18) -0.06112(19) -0.2528(3) 0.0308(5) Uani 1 1 d . . . . .
H22 H 0.274114 -0.048561 -0.313282 0.037 Uiso 1 1 calc R U . . .
C12 C 0.15691(19) -0.1157(2) -0.3046(3) 0.0362(6) Uani 1 1 d . . . . .
H23 H 0.153519 -0.139156 -0.401950 0.043 Uiso 1 1 calc R U . . .
C13 C 0.09106(18) -0.13615(18) -0.2140(3) 0.0305(5) Uani 1 1 d . . . . .
H24 H 0.043093 -0.175355 -0.246793 0.037 Uiso 1 1 calc R U . . .
C14 C 0.09629(16) -0.09825(16) -0.0737(2) 0.0218(4) Uani 1 1 d . . . . .
C15 C 0.03220(15) -0.11844(15) 0.0340(2) 0.0201(4) Uani 1 1 d . . . . .
C16 C -0.04145(17) -0.17413(16) 0.0044(3) 0.0250(5) Uani 1 1 d . . . . .
H25 H -0.052555 -0.202386 -0.089065 0.030 Uiso 1 1 calc R U . . .
C17 C -0.09897(17) -0.18839(16) 0.1124(3) 0.0272(5) Uani 1 1 d . . . . .
H26 H -0.148931 -0.227670 0.094784 0.033 Uiso 1 1 calc R U . . .
C18 C -0.08243(16) -0.14459(16) 0.2459(3) 0.0246(5) Uani 1 1 d . . . . .
H27 H -0.122140 -0.151437 0.320072 0.030 Uiso 1 1 calc R U . . .
C19 C -0.00702(16) -0.09045(16) 0.2702(3) 0.0233(5) Uani 1 1 d . . . . .
H28 H 0.004587 -0.061002 0.362578 0.028 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
Rh1 N1 2.0118(18) . ?
Rh1 N2 2.1133(19) . ?
Rh1 Si1 2.2955(7) . ?
Rh1 Cl1 2.3298(6) . ?
Rh1 H1 1.49(3) . ?
Si1 C9 1.916(2) . ?
Si1 C5 1.930(2) . ?
Si1 C1 1.932(2) . ?
Si1 H1 1.89(3) . ?
N1 C10 1.359(3) . ?
N1 C14 1.361(3) . ?
N2 C19 1.339(3) . ?
N2 C15 1.361(3) . ?
C1 C3 1.537(3) . ?
C1 C2 1.541(4) . ?
C1 C4 1.541(3) . ?
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 1.535(4) . ?
C5 C7 1.541(3) . ?
C5 C8 1.542(3) . ?
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(3) . ?
C9 H20 0.9900 . ?
C9 H21 0.9900 . ?
C10 C11 1.391(3) . ?
C11 C12 1.380(4) . ?
C11 H22 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H23 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H24 0.9500 . ?
C14 C15 1.472(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.388(3) . ?
C16 H25 0.9500 . ?
C17 C18 1.380(4) . ?
C17 H26 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H27 0.9500 . ?
C19 H28 0.9500 . ?

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 Rh1 N2 79.21(7) . . ?
N1 Rh1 Si1 82.28(6) . . ?
N2 Rh1 Si1 143.56(5) . . ?
N1 Rh1 Cl1 175.07(6) . . ?
N2 Rh1 Cl1 95.90(5) . . ?
Si1 Rh1 Cl1 102.21(2) . . ?
N1 Rh1 H1 97.9(12) . . ?
N2 Rh1 H1 158.7(12) . . ?
Si1 Rh1 H1 55.1(12) . . ?
Cl1 Rh1 H1 86.5(12) . . ?
C9 Si1 C5 107.19(11) . . ?
C9 Si1 C1 109.12(10) . . ?
C5 Si1 C1 112.57(11) . . ?
C9 Si1 Rh1 97.02(7) . . ?
C5 Si1 Rh1 122.86(8) . . ?
C1 Si1 Rh1 106.49(8) . . ?
C9 Si1 H1 88.4(9) . . ?
C5 Si1 H1 88.7(9) . . ?
C1 Si1 H1 145.6(9) . . ?
Rh1 Si1 H1 40.4(9) . . ?
C10 N1 C14 119.40(19) . . ?
C10 N1 Rh1 123.96(16) . . ?
C14 N1 Rh1 116.62(14) . . ?
C19 N2 C15 119.0(2) . . ?
C19 N2 Rh1 127.17(16) . . ?
C15 N2 Rh1 113.09(14) . . ?
C3 C1 C2 107.6(2) . . ?
C3 C1 C4 109.1(2) . . ?
C2 C1 C4 107.3(2) . . ?
C3 C1 Si1 111.70(17) . . ?
C2 C1 Si1 110.09(17) . . ?
C4 C1 Si1 111.02(17) . . ?
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 C7 107.5(2) . . ?
C6 C5 C8 109.5(2) . . ?
C7 C5 C8 106.8(2) . . ?
C6 C5 Si1 112.08(18) . . ?
C7 C5 Si1 109.77(17) . . ?
C8 C5 Si1 110.92(16) . . ?
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 109.22(15) . . ?
C10 C9 H20 109.8 . . ?
Si1 C9 H20 109.8 . . ?
C10 C9 H21 109.8 . . ?
Si1 C9 H21 109.8 . . ?
H20 C9 H21 108.3 . . ?
N1 C10 C11 120.5(2) . . ?
N1 C10 C9 116.17(19) . . ?
C11 C10 C9 123.3(2) . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H22 120.0 . . ?
C10 C11 H22 120.0 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H23 120.2 . . ?
C13 C12 H23 120.2 . . ?
C12 C13 C14 118.8(2) . . ?
C12 C13 H24 120.6 . . ?
C14 C13 H24 120.6 . . ?
N1 C14 C13 121.5(2) . . ?
N1 C14 C15 115.12(19) . . ?
C13 C14 C15 123.4(2) . . ?
N2 C15 C16 121.2(2) . . ?
N2 C15 C14 115.3(2) . . ?
C16 C15 C14 123.5(2) . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H25 120.3 . . ?
C17 C16 H25 120.3 . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H26 120.5 . . ?
C16 C17 H26 120.5 . . ?
C17 C18 C19 119.1(2) . . ?
C17 C18 H27 120.5 . . ?
C19 C18 H27 120.5 . . ?
N2 C19 C18 122.2(2) . . ?
N2 C19 H28 118.9 . . ?
C18 C19 H28 118.9 . . ?

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 5.0(3) . . . . ?
Rh1 N1 C10 C11 -176.30(18) . . . . ?
C14 N1 C10 C9 -172.7(2) . . . . ?
Rh1 N1 C10 C9 6.0(3) . . . . ?
Si1 C9 C10 N1 20.5(3) . . . . ?
Si1 C9 C10 C11 -157.1(2) . . . . ?
N1 C10 C11 C12 -1.4(4) . . . . ?
C9 C10 C11 C12 176.1(2) . . . . ?
C10 C11 C12 C13 -2.2(4) . . . . ?
C11 C12 C13 C14 2.2(4) . . . . ?
C10 N1 C14 C13 -5.1(3) . . . . ?
Rh1 N1 C14 C13 176.16(19) . . . . ?
C10 N1 C14 C15 173.7(2) . . . . ?
Rh1 N1 C14 C15 -5.1(3) . . . . ?
C12 C13 C14 N1 1.4(4) . . . . ?
C12 C13 C14 C15 -177.2(2) . . . . ?
C19 N2 C15 C16 -2.6(3) . . . . ?
Rh1 N2 C15 C16 -173.19(17) . . . . ?
C19 N2 C15 C14 177.5(2) . . . . ?
Rh1 N2 C15 C14 6.9(2) . . . . ?
N1 C14 C15 N2 -1.5(3) . . . . ?
C13 C14 C15 N2 177.2(2) . . . . ?
N1 C14 C15 C16 178.6(2) . . . . ?
C13 C14 C15 C16 -2.7(4) . . . . ?
N2 C15 C16 C17 0.9(3) . . . . ?
C14 C15 C16 C17 -179.2(2) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C16 C17 C18 C19 -2.5(4) . . . . ?
C15 N2 C19 C18 1.7(3) . . . . ?
Rh1 N2 C19 C18 170.89(17) . . . . ?
C17 C18 C19 N2 0.8(4) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene-d6'
_chemical_properties_physical    Air-sensitive,Moisture-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-3
_database_code_depnum_ccdc_archive 'CCDC 2167509'
loop_
_audit_author_name
_audit_author_address
'Takashi Komuro'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H37 Cl Ir N2 P Si'
_chemical_formula_sum            'C22 H37 Cl Ir N2 P Si'
_chemical_formula_weight         616.24

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'
P P 0.1023 0.0942 '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/a'
_space_group_name_Hall           '-P 2yab'

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

_cell_length_a                   15.8176(8)
_cell_length_b                   9.3483(4)
_cell_length_c                   18.1721(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.406(2)
_cell_angle_gamma                90
_cell_volume                     2518.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    40025
_cell_measurement_theta_min      1.4
_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    1.625
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    5.529
_shelx_estimated_absorpt_T_min   0.339
_shelx_estimated_absorpt_T_max   0.376
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.192021
_exptl_absorpt_correction_T_max  0.351852
_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     0.71073
_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            28834
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.392
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000

_reflns_number_total             5774
_reflns_number_gt                5526
_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-2018/1 (Sheldrick, 2018)'
_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)+(0.0299P)²+2.4321P] 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         5774
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.065
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.165

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 0.03222(2) 0.02370(2) 0.29172(2) 0.01631(6) Uani 1 1 d . . . . .
Cl1 Cl 0.12597(5) -0.16499(9) 0.38162(4) 0.02363(15) Uani 1 1 d . . . . .
H1 H -0.032(3) 0.140(5) 0.231(2) 0.035(11) Uiso 1 1 d . . . . .
P1 P 0.13795(5) 0.10310(9) 0.24599(5) 0.02144(16) Uani 1 1 d . . . . .
Si1 Si -0.05526(6) -0.12503(9) 0.18836(5) 0.01829(16) Uani 1 1 d . . . . .
N1 N -0.06947(19) -0.0214(3) 0.33791(16) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.06331(17) 0.1656(3) 0.39558(14) 0.0200(5) Uani 1 1 d . . . . .
C1 C 0.2549(2) 0.0731(5) 0.3099(2) 0.0332(8) Uani 1 1 d . . . . .
H2 H 0.266438 -0.029917 0.316826 0.050 Uiso 1 1 calc R U . . .
H3 H 0.265162 0.117570 0.361136 0.050 Uiso 1 1 calc R U . . .
H4 H 0.295788 0.115586 0.285990 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1313(3) 0.2963(4) 0.2332(2) 0.0332(8) Uani 1 1 d . . . . .
H5 H 0.185511 0.330892 0.224369 0.050 Uiso 1 1 calc R U . . .
H6 H 0.126985 0.341433 0.280406 0.050 Uiso 1 1 calc R U . . .
H7 H 0.077857 0.320763 0.187804 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1457(3) 0.0516(5) 0.1519(2) 0.0371(9) Uani 1 1 d . . . . .
H8 H 0.191498 0.110220 0.141289 0.056 Uiso 1 1 calc R U . . .
H9 H 0.087141 0.066448 0.110248 0.056 Uiso 1 1 calc R U . . .
H10 H 0.162501 -0.049530 0.153518 0.056 Uiso 1 1 calc R U . . .
C4 C -0.0105(2) -0.2830(4) 0.14105(17) 0.0233(6) Uani 1 1 d . . . . .
C5 C -0.0714(3) -0.4159(4) 0.1298(2) 0.0324(8) Uani 1 1 d . . . . .
H11 H -0.133248 -0.390772 0.097149 0.049 Uiso 1 1 calc R U . . .
H12 H -0.070523 -0.449631 0.181149 0.049 Uiso 1 1 calc R U . . .
H13 H -0.049060 -0.491640 0.104105 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0836(2) -0.3256(4) 0.1983(2) 0.0292(7) Uani 1 1 d . . . . .
H14 H 0.107314 -0.404507 0.175725 0.044 Uiso 1 1 calc R U . . .
H15 H 0.078844 -0.356064 0.248294 0.044 Uiso 1 1 calc R U . . .
H16 H 0.124312 -0.243354 0.207159 0.044 Uiso 1 1 calc R U . . .
C7 C -0.0006(3) -0.2490(4) 0.06154(19) 0.0330(8) Uani 1 1 d . . . . .
H17 H 0.029846 -0.328664 0.046048 0.050 Uiso 1 1 calc R U . . .
H18 H 0.035162 -0.161574 0.066321 0.050 Uiso 1 1 calc R U . . .
H19 H -0.060442 -0.235013 0.021649 0.050 Uiso 1 1 calc R U . . .
C8 C -0.1511(2) -0.0268(3) 0.1081(2) 0.0241(7) Uani 1 1 d . . . . .
C9 C -0.1145(3) 0.0765(5) 0.0609(2) 0.0341(8) Uani 1 1 d . . . . .
H20 H -0.075671 0.024098 0.038377 0.051 Uiso 1 1 calc R U . . .
H21 H -0.079476 0.152071 0.095633 0.051 Uiso 1 1 calc R U . . .
H22 H -0.164935 0.119307 0.018600 0.051 Uiso 1 1 calc R U . . .
C10 C -0.2077(2) 0.0639(4) 0.1460(2) 0.0292(7) Uani 1 1 d . . . . .
H23 H -0.252807 0.119476 0.105150 0.044 Uiso 1 1 calc R U . . .
H24 H -0.167764 0.129028 0.184979 0.044 Uiso 1 1 calc R U . . .
H25 H -0.238154 0.000172 0.171613 0.044 Uiso 1 1 calc R U . . .
C11 C -0.2184(2) -0.1288(5) 0.0510(2) 0.0359(8) Uani 1 1 d . . . . .
H26 H -0.265770 -0.073177 0.012231 0.054 Uiso 1 1 calc R U . . .
H27 H -0.245520 -0.190749 0.080219 0.054 Uiso 1 1 calc R U . . .
H28 H -0.186871 -0.187631 0.024103 0.054 Uiso 1 1 calc R U . . .
C12 C -0.1133(2) -0.2231(3) 0.25063(17) 0.0221(6) Uani 1 1 d . . . . .
H29 H -0.171510 -0.262605 0.215680 0.026 Uiso 1 1 calc R U . . .
H30 H -0.074967 -0.304145 0.278154 0.026 Uiso 1 1 calc R U . . .
C13 C -0.1297(2) -0.1277(3) 0.30908(17) 0.0203(6) Uani 1 1 d . . . . .
C14 C -0.2025(2) -0.1430(4) 0.33559(17) 0.0221(6) Uani 1 1 d . . . . .
H31 H -0.246136 -0.215660 0.314138 0.027 Uiso 1 1 calc R U . . .
C15 C -0.2108(2) -0.0529(4) 0.3927(2) 0.0246(6) Uani 1 1 d . . . . .
H32 H -0.260760 -0.062013 0.409997 0.030 Uiso 1 1 calc R U . . .
C16 C -0.1460(2) 0.0511(4) 0.42480(19) 0.0228(6) Uani 1 1 d . . . . .
H33 H -0.149700 0.112094 0.465361 0.027 Uiso 1 1 calc R U . . .
C17 C -0.0757(2) 0.0641(4) 0.39652(17) 0.0197(6) Uani 1 1 d . . . . .
C18 C -0.0020(2) 0.1684(3) 0.42822(17) 0.0209(6) Uani 1 1 d . . . . .
C19 C 0.0019(2) 0.2604(4) 0.48971(18) 0.0246(6) Uani 1 1 d . . . . .
H34 H -0.045028 0.260482 0.511030 0.030 Uiso 1 1 calc R U . . .
C20 C 0.0750(2) 0.3518(4) 0.51946(19) 0.0276(7) Uani 1 1 d . . . . .
H35 H 0.078441 0.416326 0.560803 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1428(2) 0.3474(4) 0.48789(19) 0.0272(7) Uani 1 1 d . . . . .
H36 H 0.194228 0.407514 0.507829 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1346(2) 0.2536(4) 0.42653(19) 0.0251(6) Uani 1 1 d . . . . .
H37 H 0.181504 0.251224 0.405212 0.030 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 2.100(3) . ?
Ir1 N2 2.217(2) . ?
Ir1 P1 2.2378(8) . ?
Ir1 Si1 2.3588(9) . ?
Ir1 Cl1 2.5079(8) . ?
Ir1 H1 1.63(4) . ?
P1 C2 1.820(4) . ?
P1 C3 1.821(4) . ?
P1 C1 1.831(4) . ?
Si1 C12 1.920(3) . ?
Si1 C8 1.931(3) . ?
Si1 C4 1.961(3) . ?
N1 C13 1.349(4) . ?
N1 C17 1.362(4) . ?
N2 C22 1.350(4) . ?
N2 C18 1.359(4) . ?
C1 H2 0.9800 . ?
C1 H3 0.9800 . ?
C1 H4 0.9800 . ?
C2 H5 0.9800 . ?
C2 H6 0.9800 . ?
C2 H7 0.9800 . ?
C3 H8 0.9800 . ?
C3 H9 0.9800 . ?
C3 H10 0.9800 . ?
C4 C7 1.540(4) . ?
C4 C6 1.541(4) . ?
C4 C5 1.541(5) . ?
C5 H11 0.9800 . ?
C5 H12 0.9800 . ?
C5 H13 0.9800 . ?
C6 H14 0.9800 . ?
C6 H15 0.9800 . ?
C6 H16 0.9800 . ?
C7 H17 0.9800 . ?
C7 H18 0.9800 . ?
C7 H19 0.9800 . ?
C8 C11 1.532(5) . ?
C8 C9 1.532(5) . ?
C8 C10 1.556(5) . ?
C9 H20 0.9800 . ?
C9 H21 0.9800 . ?
C9 H22 0.9800 . ?
C10 H23 0.9800 . ?
C10 H24 0.9800 . ?
C10 H25 0.9800 . ?
C11 H26 0.9800 . ?
C11 H27 0.9800 . ?
C11 H28 0.9800 . ?
C12 C13 1.478(4) . ?
C12 H29 0.9900 . ?
C12 H30 0.9900 . ?
C13 C14 1.401(4) . ?
C14 C15 1.379(5) . ?
C14 H31 0.9500 . ?
C15 C16 1.385(5) . ?
C15 H32 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H33 0.9500 . ?
C17 C18 1.475(4) . ?
C18 C19 1.394(4) . ?
C19 C20 1.387(5) . ?
C19 H34 0.9500 . ?
C20 C21 1.382(5) . ?
C20 H35 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H36 0.9500 . ?
C22 H37 0.9500 . ?

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 75.73(10) . . ?
N1 Ir1 P1 172.18(7) . . ?
N2 Ir1 P1 98.34(7) . . ?
N1 Ir1 Si1 83.19(8) . . ?
N2 Ir1 Si1 157.65(7) . . ?
P1 Ir1 Si1 101.93(3) . . ?
N1 Ir1 Cl1 87.69(7) . . ?
N2 Ir1 Cl1 87.77(7) . . ?
P1 Ir1 Cl1 97.27(3) . . ?
Si1 Ir1 Cl1 98.83(3) . . ?
N1 Ir1 H1 91.3(14) . . ?
N2 Ir1 H1 94.7(16) . . ?
P1 Ir1 H1 84.0(14) . . ?
Si1 Ir1 H1 78.3(16) . . ?
Cl1 Ir1 H1 177.1(16) . . ?
C2 P1 C3 99.32(19) . . ?
C2 P1 C1 103.52(19) . . ?
C3 P1 C1 99.9(2) . . ?
C2 P1 Ir1 111.08(12) . . ?
C3 P1 Ir1 124.37(14) . . ?
C1 P1 Ir1 115.74(12) . . ?
C12 Si1 C8 105.16(15) . . ?
C12 Si1 C4 102.63(14) . . ?
C8 Si1 C4 109.61(14) . . ?
C12 Si1 Ir1 94.61(10) . . ?
C8 Si1 Ir1 114.16(11) . . ?
C4 Si1 Ir1 126.28(10) . . ?
C13 N1 C17 120.1(3) . . ?
C13 N1 Ir1 121.9(2) . . ?
C17 N1 Ir1 118.0(2) . . ?
C22 N2 C18 117.2(3) . . ?
C22 N2 Ir1 128.6(2) . . ?
C18 N2 Ir1 114.0(2) . . ?
P1 C1 H2 109.5 . . ?
P1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
P1 C1 H4 109.5 . . ?
H2 C1 H4 109.5 . . ?
H3 C1 H4 109.5 . . ?
P1 C2 H5 109.5 . . ?
P1 C2 H6 109.5 . . ?
H5 C2 H6 109.5 . . ?
P1 C2 H7 109.5 . . ?
H5 C2 H7 109.5 . . ?
H6 C2 H7 109.5 . . ?
P1 C3 H8 109.5 . . ?
P1 C3 H9 109.5 . . ?
H8 C3 H9 109.5 . . ?
P1 C3 H10 109.5 . . ?
H8 C3 H10 109.5 . . ?
H9 C3 H10 109.5 . . ?
C7 C4 C6 107.2(3) . . ?
C7 C4 C5 107.8(3) . . ?
C6 C4 C5 107.0(3) . . ?
C7 C4 Si1 115.2(2) . . ?
C6 C4 Si1 108.1(2) . . ?
C5 C4 Si1 111.1(2) . . ?
C4 C5 H11 109.5 . . ?
C4 C5 H12 109.5 . . ?
H11 C5 H12 109.5 . . ?
C4 C5 H13 109.5 . . ?
H11 C5 H13 109.5 . . ?
H12 C5 H13 109.5 . . ?
C4 C6 H14 109.5 . . ?
C4 C6 H15 109.5 . . ?
H14 C6 H15 109.5 . . ?
C4 C6 H16 109.5 . . ?
H14 C6 H16 109.5 . . ?
H15 C6 H16 109.5 . . ?
C4 C7 H17 109.5 . . ?
C4 C7 H18 109.5 . . ?
H17 C7 H18 109.5 . . ?
C4 C7 H19 109.5 . . ?
H17 C7 H19 109.5 . . ?
H18 C7 H19 109.5 . . ?
C11 C8 C9 108.8(3) . . ?
C11 C8 C10 105.5(3) . . ?
C9 C8 C10 107.0(3) . . ?
C11 C8 Si1 113.1(2) . . ?
C9 C8 Si1 111.8(3) . . ?
C10 C8 Si1 110.3(2) . . ?
C8 C9 H20 109.5 . . ?
C8 C9 H21 109.5 . . ?
H20 C9 H21 109.5 . . ?
C8 C9 H22 109.5 . . ?
H20 C9 H22 109.5 . . ?
H21 C9 H22 109.5 . . ?
C8 C10 H23 109.5 . . ?
C8 C10 H24 109.5 . . ?
H23 C10 H24 109.5 . . ?
C8 C10 H25 109.5 . . ?
H23 C10 H25 109.5 . . ?
H24 C10 H25 109.5 . . ?
C8 C11 H26 109.5 . . ?
C8 C11 H27 109.5 . . ?
H26 C11 H27 109.5 . . ?
C8 C11 H28 109.5 . . ?
H26 C11 H28 109.5 . . ?
H27 C11 H28 109.5 . . ?
C13 C12 Si1 112.0(2) . . ?
C13 C12 H29 109.2 . . ?
Si1 C12 H29 109.2 . . ?
C13 C12 H30 109.2 . . ?
Si1 C12 H30 109.2 . . ?
H29 C12 H30 107.9 . . ?
N1 C13 C14 119.7(3) . . ?
N1 C13 C12 116.5(3) . . ?
C14 C13 C12 123.8(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H31 119.9 . . ?
C13 C14 H31 119.9 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H32 120.2 . . ?
C16 C15 H32 120.2 . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H33 120.7 . . ?
C15 C16 H33 120.7 . . ?
N1 C17 C16 121.7(3) . . ?
N1 C17 C18 115.5(3) . . ?
C16 C17 C18 122.8(3) . . ?
N2 C18 C19 122.3(3) . . ?
N2 C18 C17 115.7(3) . . ?
C19 C18 C17 122.0(3) . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H34 120.3 . . ?
C18 C19 H34 120.3 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H35 120.6 . . ?
C19 C20 H35 120.6 . . ?
C20 C21 C22 118.9(3) . . ?
C20 C21 H36 120.6 . . ?
C22 C21 H36 120.6 . . ?
N2 C22 C21 123.4(3) . . ?
N2 C22 H37 118.3 . . ?
C21 C22 H37 118.3 . . ?

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
C17 N1 C13 C14 4.7(4) . . . . ?
Ir1 N1 C13 C14 -172.6(2) . . . . ?
C17 N1 C13 C12 -174.8(3) . . . . ?
Ir1 N1 C13 C12 7.9(4) . . . . ?
Si1 C12 C13 N1 -31.4(3) . . . . ?
Si1 C12 C13 C14 149.1(3) . . . . ?
N1 C13 C14 C15 -2.1(5) . . . . ?
C12 C13 C14 C15 177.3(3) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C14 C15 C16 C17 2.0(5) . . . . ?
C13 N1 C17 C16 -4.0(5) . . . . ?
Ir1 N1 C17 C16 173.4(2) . . . . ?
C13 N1 C17 C18 174.9(3) . . . . ?
Ir1 N1 C17 C18 -7.7(4) . . . . ?
C15 C16 C17 N1 0.6(5) . . . . ?
C15 C16 C17 C18 -178.2(3) . . . . ?
C22 N2 C18 C19 1.7(4) . . . . ?
Ir1 N2 C18 C19 -174.4(2) . . . . ?
C22 N2 C18 C17 -176.0(3) . . . . ?
Ir1 N2 C18 C17 7.8(3) . . . . ?
N1 C17 C18 N2 -0.6(4) . . . . ?
C16 C17 C18 N2 178.4(3) . . . . ?
N1 C17 C18 C19 -178.3(3) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
N2 C18 C19 C20 -0.5(5) . . . . ?
C17 C18 C19 C20 177.1(3) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C19 C20 C21 C22 1.2(5) . . . . ?
C18 N2 C22 C21 -1.5(5) . . . . ?
Ir1 N2 C22 C21 174.0(3) . . . . ?
C20 C21 C22 N2 0.0(5) . . . . ?



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
