#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:27:43 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296526 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717207.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717207
loop_
_publ_author_name
'Hsu, Yu-Ting'
'Bhagani, Chandni'
'Aguilar, Juan A.'
'Fox, Mark A.'
'Yufit, Dmitry'
'Davidson, Ross J.'
'Beeby, Andrew'
_publ_section_title
;
 Dual phosphorescent emissions from conformers of iridium complex rotors.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17518
_journal_page_last               17524
_journal_paper_doi               10.1039/d4dt02321h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H41 Cl Ir N3 Si'
_chemical_formula_sum            'C38 H41 Cl Ir N3 Si'
_chemical_formula_weight         795.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2022-01-21 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.7440(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3230(2)
_cell_length_b                   22.6945(4)
_cell_length_c                   11.3723(3)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.59
_cell_measurement_theta_min      2.24
_cell_volume                     3574.88(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  D8Venture
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58858
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'ImuS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.873
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1094 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.7335.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         10427
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+3.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                8156
_reflns_number_total             10427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt02321h2.cif
_cod_data_source_block           1_14srv281
_cod_depositor_comments          'Adding full bibliography for 7717207.cif.'
_cod_original_cell_volume        3574.88(12)
_cod_database_code               7717207
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55B-C54B \\sim C56B-C54B \\sim C56A-C54A \\sim C55A-C54A \\sim C53B-C51B
\\sim C53A-C51A \\sim C52A-
 C51A \\sim C52B-C51B
 with sigma of 0.005
3. Others
 Fixed Sof: C51A(0.5) H51A(0.5) C51B(0.5) H51B(0.5) C52A(0.5) H52A(0.5)
 H52B(0.5) H52C(0.5) C52B(0.5) H52D(0.5) H52E(0.5) H52F(0.5) C53A(0.5)
 H53A(0.5) H53B(0.5) H53C(0.5) C53B(0.5) H53D(0.5) H53E(0.5) H53F(0.5)
 C54A(0.5) H54A(0.5) C54B(0.5) H54B(0.5) C55A(0.5) H55A(0.5) H55B(0.5)
 H55C(0.5) C55B(0.5) H55D(0.5) H55E(0.5) H55F(0.5) C56A(0.5) H56A(0.5)
 H56B(0.5) H56C(0.5) C56B(0.5) H56D(0.5) H56E(0.5) H56F(0.5)
4.a Ternary CH refined with riding coordinates:
 C48(H48), C51A(H51A), C51B(H51B), C54A(H54A), C54B(H54B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C21(H21),
 C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31), C41(H41),
  C42(H42), C44(H44), C45(H45)
4.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52A(H52A,H52B,H52C), C52B(H52D,
 H52E,H52F), C53A(H53A,H53B,H53C), C53B(H53D,H53E,H53F), C55A(H55A,H55B,H55C),
 C55B(H55D,H55E,H55F), C56A(H56A,H56B,H56C), C56B(H56D,H56E,H56F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ir1 Ir 0.448276(8) 0.393618(5) 0.758909(10) 0.01364(4) Uani 1 d . . .
Cl1 Cl 0.49168(6) 0.49638(3) 0.82087(7) 0.02173(16) Uani 1 d . . .
Si1 Si -0.02019(7) 0.38246(5) 1.20514(10) 0.0301(2) Uani 1 d . . .
N1 N 0.51862(17) 0.35587(11) 0.9202(2) 0.0137(5) Uani 1 d . . .
N2 N 0.38258(18) 0.42744(11) 0.5929(2) 0.0168(5) Uani 1 d . . .
N3 N 0.32634(18) 0.40135(10) 0.8398(2) 0.0159(5) Uani 1 d . . .
C1 C 0.5674(2) 0.38573(14) 1.0191(3) 0.0177(6) Uani 1 d . . .
H1 H 0.5731 0.4273 1.0138 0.021 Uiso 1 calc . . R
C2 C 0.6093(2) 0.35844(15) 1.1272(3) 0.0218(7) Uani 1 d . . .
H2 H 0.6418 0.3809 1.1960 0.026 Uiso 1 calc . . R
C3 C 0.6036(2) 0.29795(15) 1.1350(3) 0.0235(7) Uani 1 d . . .
H3 H 0.6334 0.2781 1.2086 0.028 Uiso 1 calc . . R
C4 C 0.5541(2) 0.26682(14) 1.0344(3) 0.0213(7) Uani 1 d . . .
H4 H 0.5502 0.2251 1.0381 0.026 Uiso 1 calc . . R
C5 C 0.5101(2) 0.29616(13) 0.9282(3) 0.0166(6) Uani 1 d . . .
C6 C 0.4502(2) 0.26979(13) 0.8166(3) 0.0177(6) Uani 1 d . . .
C7 C 0.4144(2) 0.30914(13) 0.7199(3) 0.0146(6) Uani 1 d . . .
C8 C 0.3575(2) 0.28550(14) 0.6120(3) 0.0208(7) Uani 1 d . . .
H8 H 0.3329 0.3108 0.5446 0.025 Uiso 1 calc . . R
C9 C 0.3360(3) 0.22593(14) 0.6013(3) 0.0263(8) Uani 1 d . . .
H9 H 0.2975 0.2108 0.5267 0.032 Uiso 1 calc . . R
C10 C 0.3704(3) 0.18816(14) 0.6987(3) 0.0287(8) Uani 1 d . . .
H10 H 0.3544 0.1475 0.6915 0.034 Uiso 1 calc . . R
C11 C 0.4277(3) 0.20990(14) 0.8055(3) 0.0249(7) Uani 1 d . . .
H11 H 0.4520 0.1841 0.8720 0.030 Uiso 1 calc . . R
C21 C 0.2953(2) 0.45306(14) 0.5646(3) 0.0221(7) Uani 1 d . . .
H21 H 0.2593 0.4537 0.6242 0.027 Uiso 1 calc . . R
C22 C 0.2557(3) 0.47832(15) 0.4538(3) 0.0265(7) Uani 1 d . . .
H22 H 0.1935 0.4960 0.4370 0.032 Uiso 1 calc . . R
C23 C 0.3077(3) 0.47762(15) 0.3675(3) 0.0291(8) Uani 1 d . . .
H23 H 0.2818 0.4948 0.2898 0.035 Uiso 1 calc . . R
C24 C 0.3976(3) 0.45183(14) 0.3945(3) 0.0267(8) Uani 1 d . . .
H24 H 0.4338 0.4507 0.3352 0.032 Uiso 1 calc . . R
C25 C 0.4352(2) 0.42750(13) 0.5089(3) 0.0191(7) Uani 1 d . . .
C26 C 0.5316(2) 0.40247(13) 0.5533(3) 0.0200(7) Uani 1 d . . .
C27 C 0.5545(2) 0.38440(13) 0.6762(3) 0.0179(6) Uani 1 d . . .
C28 C 0.6471(2) 0.36105(14) 0.7231(3) 0.0223(7) Uani 1 d . . .
H28 H 0.6660 0.3487 0.8056 0.027 Uiso 1 calc . . R
C29 C 0.7120(3) 0.35556(16) 0.6510(3) 0.0296(8) Uani 1 d . . .
H29 H 0.7742 0.3393 0.6849 0.036 Uiso 1 calc . . R
C30 C 0.6872(3) 0.37338(17) 0.5306(4) 0.0335(9) Uani 1 d . . .
H30 H 0.7320 0.3692 0.4823 0.040 Uiso 1 calc . . R
C31 C 0.5971(3) 0.39720(15) 0.4811(3) 0.0270(7) Uani 1 d . . .
H31 H 0.5797 0.4099 0.3988 0.032 Uiso 1 calc . . R
C41 C 0.3354(2) 0.43190(13) 0.9427(3) 0.0178(6) Uani 1 d . . .
H41 H 0.3916 0.4552 0.9714 0.021 Uiso 1 calc . . R
C42 C 0.2673(2) 0.43125(14) 1.0089(3) 0.0217(7) Uani 1 d . . .
H42 H 0.2772 0.4535 1.0818 0.026 Uiso 1 calc . . R
C43 C 0.1840(2) 0.39777(14) 0.9682(3) 0.0230(7) Uani 1 d A . .
C44 C 0.1725(2) 0.36734(15) 0.8583(3) 0.0251(7) Uani 1 d . . .
H44 H 0.1159 0.3449 0.8259 0.030 Uiso 1 calc . . R
C45 C 0.2442(2) 0.37046(15) 0.7980(3) 0.0213(7) Uani 1 d . . .
H45 H 0.2355 0.3498 0.7233 0.026 Uiso 1 calc . . R
C46 C 0.1148(2) 0.39320(16) 1.0391(3) 0.0278(7) Uani 1 d . . .
C47 C 0.0603(2) 0.38888(16) 1.1032(3) 0.0293(8) Uani 1 d A . .
C48 C -0.1456(3) 0.37171(19) 1.1076(4) 0.0392(10) Uani 1 d A . .
H48 H -0.1904 0.3735 1.1620 0.047 Uiso 1 calc . . R
C49 C -0.1599(3) 0.3120(2) 1.0441(5) 0.0584(13) Uani 1 d . . .
H49A H -0.1194 0.3097 0.9866 0.088 Uiso 1 calc A . GR
H49B H -0.2278 0.3074 1.0002 0.088 Uiso 1 calc . . GR
H49C H -0.1416 0.2806 1.1048 0.088 Uiso 1 calc . . GR
C50 C -0.1743(3) 0.4211(2) 1.0145(5) 0.0544(13) Uani 1 d . . .
H50A H -0.1675 0.4591 1.0565 0.082 Uiso 1 calc A . GR
H50B H -0.2416 0.4157 0.9685 0.082 Uiso 1 calc . . GR
H50C H -0.1324 0.4202 0.9586 0.082 Uiso 1 calc . . GR
C51A C -0.0089(6) 0.4600(4) 1.2921(9) 0.033(2) Uiso 0.50 d A 1 D
H51A H 0.0400 0.4542 1.3714 0.039 Uiso 0.50 calc A 1 R
C51B C -0.0087(7) 0.4441(4) 1.3038(9) 0.036(3) Uiso 0.50 d A 2 D
H51B H 0.0485 0.4362 1.3733 0.043 Uiso 0.50 calc A 2 R
C52A C -0.1033(6) 0.4771(4) 1.3234(9) 0.040(2) Uiso 0.50 d A 1 D
H52A H -0.1520 0.4873 1.2487 0.060 Uiso 0.50 calc A 1 GR
H52B H -0.0918 0.5111 1.3783 0.060 Uiso 0.50 calc A 1 GR
H52C H -0.1263 0.4439 1.3633 0.060 Uiso 0.50 calc A 1 GR
C52B C -0.0948(7) 0.4530(5) 1.3589(11) 0.064(3) Uiso 0.50 d A 2 D
H52D H -0.1531 0.4606 1.2938 0.096 Uiso 0.50 calc A 2 GR
H52E H -0.0822 0.4867 1.4147 0.096 Uiso 0.50 calc A 2 GR
H52F H -0.1042 0.4175 1.4035 0.096 Uiso 0.50 calc A 2 GR
C53A C 0.0296(6) 0.5095(3) 1.2262(8) 0.030(2) Uiso 0.50 d A 1 D
H53A H 0.0897 0.4967 1.2077 0.044 Uiso 0.50 calc A 1 GR
H53B H 0.0422 0.5445 1.2783 0.044 Uiso 0.50 calc A 1 GR
H53C H -0.0183 0.5190 1.1504 0.044 Uiso 0.50 calc A 1 GR
C53B C 0.0107(8) 0.5029(4) 1.2484(10) 0.044(3) Uiso 0.50 d A 2 D
H53D H 0.0718 0.5006 1.2249 0.066 Uiso 0.50 calc A 2 GR
H53E H 0.0146 0.5344 1.3084 0.066 Uiso 0.50 calc A 2 GR
H53F H -0.0419 0.5114 1.1764 0.066 Uiso 0.50 calc A 2 GR
C54A C 0.0176(5) 0.3248(4) 1.3156(7) 0.037(2) Uiso 0.50 d A 1 D
H54A H 0.0056 0.2868 1.2698 0.044 Uiso 0.50 calc A 1 R
C54B C 0.0286(5) 0.3086(4) 1.2893(8) 0.038(2) Uiso 0.50 d A 2 D
H54B H 0.0202 0.2767 1.2270 0.045 Uiso 0.50 calc A 2 R
C55A C -0.0388(8) 0.3214(6) 1.4133(9) 0.069(3) Uiso 0.50 d A 1 D
H55A H -0.0249 0.3564 1.4654 0.104 Uiso 0.50 calc A 1 GR
H55B H -0.0195 0.2860 1.4628 0.104 Uiso 0.50 calc A 1 GR
H55C H -0.1082 0.3197 1.3742 0.104 Uiso 0.50 calc A 1 GR
C55B C -0.0319(9) 0.2926(6) 1.3781(11) 0.081(4) Uiso 0.50 d A 2 D
H55D H -0.0142 0.3184 1.4495 0.122 Uiso 0.50 calc A 2 GR
H55E H -0.0197 0.2515 1.4037 0.122 Uiso 0.50 calc A 2 GR
H55F H -0.1006 0.2977 1.3379 0.122 Uiso 0.50 calc A 2 GR
C56A C 0.1241(6) 0.3246(5) 1.3850(9) 0.048(3) Uiso 0.50 d A 1 D
H56A H 0.1644 0.3257 1.3270 0.071 Uiso 0.50 calc A 1 GR
H56B H 0.1384 0.2888 1.4343 0.071 Uiso 0.50 calc A 1 GR
H56C H 0.1379 0.3593 1.4380 0.071 Uiso 0.50 calc A 1 GR
C56B C 0.1363(5) 0.3135(4) 1.3524(9) 0.041(2) Uiso 0.50 d A 2 D
H56D H 0.1730 0.3182 1.2911 0.061 Uiso 0.50 calc A 2 GR
H56E H 0.1576 0.2776 1.3997 0.061 Uiso 0.50 calc A 2 GR
H56F H 0.1472 0.3477 1.4068 0.061 Uiso 0.50 calc A 2 GR
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'
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'
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'
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 Cl1 96.26(7) . . ?
N1 Ir1 N3 85.41(9) . . ?
N2 Ir1 Cl1 86.09(7) . . ?
N2 Ir1 N1 176.33(10) . . ?
N2 Ir1 N3 97.49(10) . . ?
N3 Ir1 Cl1 88.52(7) . . ?
C7 Ir1 Cl1 176.37(8) . . ?
C7 Ir1 N1 80.42(11) . . ?
C7 Ir1 N2 97.30(11) . . ?
C7 Ir1 N3 89.76(10) . . ?
C27 Ir1 Cl1 93.83(8) . . ?
C27 Ir1 N1 96.79(11) . . ?
C27 Ir1 N2 80.21(12) . . ?
C27 Ir1 N3 176.58(11) . . ?
C27 Ir1 C7 88.04(11) . . ?
C47 Si1 C48 107.32(18) . . ?
C47 Si1 C51A 104.9(2) . . ?
C47 Si1 C54B 99.9(3) . . ?
C48 Si1 C51A 110.6(3) . . ?
C48 Si1 C54B 110.2(3) . . ?
C51B Si1 C47 111.4(3) . . ?
C51B Si1 C48 113.5(3) . . ?
C51B Si1 C51A 9.3(4) . . ?
C51B Si1 C54A 99.7(4) . . ?
C51B Si1 C54B 113.6(4) . . ?
C54A Si1 C47 111.9(3) . . ?
C54A Si1 C48 113.1(3) . . ?
C54A Si1 C51A 108.8(4) . . ?
C54A Si1 C54B 15.1(4) . . ?
C54B Si1 C51A 122.2(4) . . ?
C1 N1 Ir1 124.9(2) . . ?
C1 N1 C5 118.7(3) . . ?
C5 N1 Ir1 116.4(2) . . ?
C21 N2 Ir1 124.7(2) . . ?
C21 N2 C25 118.8(3) . . ?
C25 N2 Ir1 116.4(2) . . ?
C41 N3 Ir1 120.1(2) . . ?
C41 N3 C45 117.3(3) . . ?
C45 N3 Ir1 122.1(2) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(3) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.5(3) . . ?
N1 C5 C6 112.9(3) . . ?
C4 C5 C6 126.6(3) . . ?
C7 C6 C5 115.7(3) . . ?
C11 C6 C5 123.2(3) . . ?
C11 C6 C7 121.1(3) . . ?
C6 C7 Ir1 114.5(2) . . ?
C8 C7 Ir1 128.2(2) . . ?
C8 C7 C6 117.3(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
N2 C21 H21 118.5 . . ?
N2 C21 C22 123.0(3) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
N2 C25 C24 120.4(3) . . ?
N2 C25 C26 113.7(3) . . ?
C24 C25 C26 125.9(3) . . ?
C27 C26 C25 114.6(3) . . ?
C31 C26 C25 123.1(3) . . ?
C31 C26 C27 122.3(3) . . ?
C26 C27 Ir1 115.1(2) . . ?
C28 C27 Ir1 128.5(3) . . ?
C28 C27 C26 116.4(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 120.3 . . ?
C30 C31 C26 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
N3 C41 H41 118.3 . . ?
N3 C41 C42 123.3(3) . . ?
C42 C41 H41 118.3 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(3) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 117.6(3) . . ?
C42 C43 C46 120.7(3) . . ?
C44 C43 C46 121.7(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.1(3) . . ?
C45 C44 H44 120.4 . . ?
N3 C45 C44 123.2(3) . . ?
N3 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
C47 C46 C43 177.0(4) . . ?
C46 C47 Si1 178.3(3) . . ?
Si1 C48 H48 107.4 . . ?
C49 C48 Si1 112.9(3) . . ?
C49 C48 H48 107.4 . . ?
C49 C48 C50 110.2(4) . . ?
C50 C48 Si1 111.4(3) . . ?
C50 C48 H48 107.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51A H51A 106.3 . . ?
C52A C51A Si1 111.9(6) . . ?
C52A C51A H51A 106.3 . . ?
C53A C51A Si1 113.4(6) . . ?
C53A C51A H51A 106.3 . . ?
C53A C51A C52A 112.2(7) . . ?
Si1 C51B H51B 106.5 . . ?
C52B C51B Si1 114.1(7) . . ?
C52B C51B H51B 106.5 . . ?
C53B C51B Si1 115.1(7) . . ?
C53B C51B H51B 106.5 . . ?
C53B C51B C52B 107.6(8) . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C53B H53D 109.5 . . ?
C51B C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
Si1 C54A H54A 106.4 . . ?
C55A C54A Si1 115.0(7) . . ?
C55A C54A H54A 106.4 . . ?
C56A C54A Si1 116.5(6) . . ?
C56A C54A H54A 106.4 . . ?
C56A C54A C55A 105.5(8) . . ?
Si1 C54B H54B 108.0 . . ?
C55B C54B Si1 109.4(7) . . ?
C55B C54B H54B 108.0 . . ?
C56B C54B Si1 111.0(6) . . ?
C56B C54B H54B 108.0 . . ?
C56B C54B C55B 112.3(8) . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C54B C56B H56D 109.5 . . ?
C54B C56B H56E 109.5 . . ?
C54B C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
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 Cl1 2.4695(7) . ?
Ir1 N1 2.043(2) . ?
Ir1 N2 2.034(3) . ?
Ir1 N3 2.178(3) . ?
Ir1 C7 2.000(3) . ?
Ir1 C27 1.992(3) . ?
Si1 C47 1.837(4) . ?
Si1 C48 1.871(4) . ?
Si1 C51A 2.005(10) . ?
Si1 C51B 1.775(10) . ?
Si1 C54A 1.799(8) . ?
Si1 C54B 1.968(9) . ?
N1 C1 1.347(4) . ?
N1 C5 1.366(4) . ?
N2 C21 1.342(4) . ?
N2 C25 1.359(4) . ?
N3 C41 1.338(4) . ?
N3 C45 1.347(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 C6 1.466(4) . ?
C6 C7 1.408(4) . ?
C6 C11 1.395(4) . ?
C7 C8 1.396(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(5) . ?
C11 H11 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.369(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(4) . ?
C25 C26 1.459(5) . ?
C26 C27 1.413(4) . ?
C26 C31 1.401(4) . ?
C27 C28 1.402(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(5) . ?
C31 H31 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.374(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(5) . ?
C43 C44 1.400(5) . ?
C43 C46 1.433(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.375(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.199(5) . ?
C48 H48 1.0000 . ?
C48 C49 1.523(6) . ?
C48 C50 1.524(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51A H51A 1.0000 . ?
C51A C52A 1.532(5) . ?
C51A C53A 1.530(5) . ?
C51B H51B 1.0000 . ?
C51B C52B 1.532(5) . ?
C51B C53B 1.531(5) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54A H54A 1.0000 . ?
C54A C55A 1.533(5) . ?
C54A C56A 1.529(5) . ?
C54B H54B 1.0000 . ?
C54B C55B 1.532(5) . ?
C54B C56B 1.530(5) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
