# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010
data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
S.Dastgir
K.S.Coleman
M.L.H.Green
_publ_contact_author_name        'Dr. Sarim Dastgir'
_publ_contact_author_email       sarim.dastgir@lmh.oxon.org

data_arc856
_database_code_depnum_ccdc_archive 'CCDC 777589'
#TrackingRef 'DaltonsTrans-MLHG-SDAS-CIF-28-06-2010.cif'

#=============================================================
# Diffractometer details
#=============================================================
_diffrn_measurement_device_type  
;
Nonius KappaCCD
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction        
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
#=============================================================
# General computing
#=============================================================
_computing_structure_refinement  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_publication_material  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'

_chemical_name_systematic        # IUPAC name, in full
;
?
;
_chemical_melting_point          ?
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_special_details          
;
the H atoms of the coordinated alkene groups were located in a difference
Fourier map and their coordinates and a common isotropic thermal parameter
subsequently refined. Other hydrogen atoms were positioned geometrically
;
#=============================================================

_cell_length_a                   7.3574(2)
_cell_angle_alpha                97.7864(10)
_cell_length_b                   9.8123(3)
_cell_angle_beta                 99.9008(11)
_cell_length_c                   17.6344(5)
_cell_angle_gamma                100.0573(13)
_cell_volume                     1216.74(6)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'Ir ' -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338
45.0011 11.4722 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'Si ' 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 International_Tables_Vol_IV_Table_2.2B

_cell_formula_units_Z            2
_chemical_formula_sum            ' C21 H38 Cl1 Ir1 N2 O3 Si1 '
_chemical_formula_moiety         ' C21 H38 Cl1 Ir1 N2 O3 Si1 '
_chemical_compound_source        
;
synthesis as described
;
_chemical_formula_weight         622.30

_cell_measurement_reflns_used    14106
_cell_measurement_theta_min      5
_cell_measurement_theta_max      28
_cell_measurement_temperature    150

_exptl_crystal_description       ' prism '
_exptl_crystal_colour            ' yellow '
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_max          0.22

_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    5.669

_diffrn_measurement_method       \w

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_T_max  0.64

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00

_diffrn_ambient_temperature      150
_diffrn_reflns_number            14106
_reflns_number_total             5525
_diffrn_reflns_av_R_equivalents  0.044

_diffrn_reflns_theta_min         5.152
_diffrn_reflns_theta_max         27.465
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        27.465
_diffrn_measured_fraction_theta_full 0.997

_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              -12
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_refine_diff_density_min         -1.33
_refine_diff_density_max         1.30

_refine_ls_number_reflns         4674
_refine_ls_number_restraints     0
_refine_ls_number_parameters     275

#_refine_ls_R_factor_ref 0.0311
_refine_ls_wR_factor_ref         0.0341
_refine_ls_goodness_of_fit_ref   1.0899

#_reflns_number_all 5525
_refine_ls_R_factor_all          0.0407
_refine_ls_wR_factor_all         0.0392

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.00u(I)
_reflns_number_gt                4674
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_gt          0.0341

_refine_ls_shift/su_max          0.015829
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.431 0.00511E 0.184
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
Ir1 Ir 0.53509(3) 0.296987(18) 0.308514(11) 0.0227 1.0000 Uani
Cl1 Cl 0.6960(2) 0.26680(14) 0.20472(9) 0.0456 1.0000 Uani
C1 C 0.5169(6) 0.4950(5) 0.2869(3) 0.0209 1.0000 Uani
N1 N 0.3701(5) 0.5193(4) 0.2361(2) 0.0235 1.0000 Uani
C2 C 0.3896(7) 0.6598(5) 0.2308(3) 0.0299 1.0000 Uani
C3 C 0.5490(7) 0.7262(5) 0.2787(3) 0.0285 1.0000 Uani
N2 N 0.6300(5) 0.6251(4) 0.3142(2) 0.0231 1.0000 Uani
C4 C 0.2140(7) 0.4102(5) 0.1886(3) 0.0279 1.0000 Uani
C5 C 0.2252(7) 0.3842(5) 0.1030(3) 0.0301 1.0000 Uani
C6 C 0.0463(8) 0.2798(6) 0.0564(3) 0.0349 1.0000 Uani
Si1 Si 0.0215(2) 0.23857(15) -0.05049(8) 0.0307 1.0000 Uani
O1 O -0.1978(6) 0.1832(5) -0.0934(2) 0.0461 1.0000 Uani
C7 C -0.3263(11) 0.0847(9) -0.0653(5) 0.0694 1.0000 Uani
O2 O 0.1471(6) 0.1217(4) -0.0677(2) 0.0425 1.0000 Uani
C8 C 0.1466(13) 0.0577(8) -0.1449(4) 0.0609 1.0000 Uani
O3 O 0.0822(6) 0.3730(4) -0.0923(2) 0.0408 1.0000 Uani
C9 C 0.2744(9) 0.4370(7) -0.0899(4) 0.0469 1.0000 Uani
C10 C 0.8278(6) 0.6593(5) 0.3603(3) 0.0256 1.0000 Uani
C11 C 0.8494(8) 0.5758(6) 0.4268(3) 0.0394 1.0000 Uani
C12 C 0.8803(8) 0.8161(6) 0.3959(4) 0.0403 1.0000 Uani
C13 C 0.9572(8) 0.6259(7) 0.3047(4) 0.0439 1.0000 Uani
C14 C 0.4666(8) 0.3327(5) 0.4200(3) 0.0308 1.0000 Uani
C15 C 0.3002(7) 0.2877(5) 0.3622(3) 0.0265 1.0000 Uani
C16 C 0.1771(8) 0.1415(6) 0.3476(3) 0.0373 1.0000 Uani
C17 C 0.2838(8) 0.0257(6) 0.3323(4) 0.0454 1.0000 Uani
C18 C 0.4627(8) 0.0706(5) 0.3028(3) 0.0329 1.0000 Uani
C19 C 0.6338(7) 0.1241(5) 0.3531(4) 0.0362 1.0000 Uani
C20 C 0.6705(10) 0.1493(7) 0.4393(4) 0.0533 1.0000 Uani
C21 C 0.5457(9) 0.2379(7) 0.4746(4) 0.0480 1.0000 Uani
H1 H 0.493(8) 0.428(7) 0.438(3) 0.031(7) 1.0000 Uiso
H2 H 0.258(8) 0.362(6) 0.351(3) 0.031(7) 1.0000 Uiso
H3 H 0.482(8) 0.034(6) 0.249(4) 0.031(7) 1.0000 Uiso
H4 H 0.743(9) 0.117(6) 0.335(3) 0.031(7) 1.0000 Uiso
H21 H 0.3004 0.7035 0.1971 0.0381 1.0000 Uiso
H31 H 0.6021 0.8294 0.2879 0.0354 1.0000 Uiso
H41 H 0.0926 0.4402 0.1931 0.0327 1.0000 Uiso
H42 H 0.2165 0.3206 0.2094 0.0327 1.0000 Uiso
H51 H 0.2348 0.4749 0.0826 0.0364 1.0000 Uiso
H52 H 0.3388 0.3439 0.0970 0.0364 1.0000 Uiso
H61 H -0.0648 0.3197 0.0669 0.0407 1.0000 Uiso
H62 H 0.0434 0.1895 0.0770 0.0407 1.0000 Uiso
H71 H -0.4531 0.0656 -0.1006 0.0766 1.0000 Uiso
H72 H -0.3364 0.1246 -0.0113 0.0766 1.0000 Uiso
H73 H -0.2793 -0.0048 -0.0644 0.0766 1.0000 Uiso
H81 H 0.2324 -0.0109 -0.1431 0.0750 1.0000 Uiso
H82 H 0.1912 0.1315 -0.1752 0.0750 1.0000 Uiso
H83 H 0.0157 0.0074 -0.1707 0.0750 1.0000 Uiso
H91 H 0.2779 0.5174 -0.1194 0.0558 1.0000 Uiso
H92 H 0.3403 0.4723 -0.0344 0.0558 1.0000 Uiso
H93 H 0.3390 0.3661 -0.1143 0.0558 1.0000 Uiso
H111 H 0.9828 0.6010 0.4564 0.0441 1.0000 Uiso
H112 H 0.7634 0.5985 0.4627 0.0441 1.0000 Uiso
H113 H 0.8165 0.4731 0.4050 0.0441 1.0000 Uiso
H121 H 1.0124 0.8390 0.4267 0.0460 1.0000 Uiso
H122 H 0.7923 0.8382 0.4311 0.0460 1.0000 Uiso
H123 H 0.8703 0.8734 0.3531 0.0460 1.0000 Uiso
H131 H 1.0906 0.6479 0.3341 0.0538 1.0000 Uiso
H132 H 0.9447 0.6839 0.2624 0.0538 1.0000 Uiso
H133 H 0.9213 0.5240 0.2811 0.0538 1.0000 Uiso
H161 H 0.1211 0.1289 0.3946 0.0431 1.0000 Uiso
H162 H 0.0741 0.1337 0.3012 0.0431 1.0000 Uiso
H171 H 0.3179 -0.0102 0.3822 0.0537 1.0000 Uiso
H172 H 0.1990 -0.0516 0.2923 0.0537 1.0000 Uiso
H201 H 0.8048 0.1985 0.4590 0.0621 1.0000 Uiso
H202 H 0.6499 0.0563 0.4571 0.0621 1.0000 Uiso
H211 H 0.6216 0.2987 0.5238 0.0572 1.0000 Uiso
H212 H 0.4376 0.1735 0.4869 0.0572 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.02356(9) 0.01796(9) 0.02918(10) 0.00628(6) 0.00943(6) 0.00497(6)
Cl1 0.0630(9) 0.0315(6) 0.0585(9) 0.0133(6) 0.0432(8) 0.0181(6)
C1 0.022(2) 0.022(2) 0.021(2) 0.0041(16) 0.0094(17) 0.0052(16)
N1 0.0229(18) 0.0223(18) 0.0261(19) 0.0065(15) 0.0050(15) 0.0044(14)
C2 0.036(3) 0.029(2) 0.031(2) 0.0119(19) 0.006(2) 0.016(2)
C3 0.033(2) 0.022(2) 0.033(2) 0.0075(18) 0.010(2) 0.0090(18)
N2 0.0237(18) 0.0197(17) 0.0256(19) 0.0041(14) 0.0043(15) 0.0037(14)
C4 0.024(2) 0.036(3) 0.022(2) 0.0030(19) 0.0035(18) 0.0036(19)
C5 0.029(2) 0.035(3) 0.027(2) 0.0052(19) 0.0062(19) 0.008(2)
C6 0.034(3) 0.039(3) 0.029(3) 0.002(2) 0.007(2) 0.001(2)
Si1 0.0331(7) 0.0312(7) 0.0274(7) 0.0058(5) 0.0014(5) 0.0094(6)
O1 0.038(2) 0.057(3) 0.040(2) 0.0199(19) -0.0059(17) 0.0041(19)
C7 0.051(4) 0.076(5) 0.064(5) 0.025(4) -0.013(4) -0.018(4)
O2 0.055(2) 0.041(2) 0.036(2) 0.0079(17) 0.0092(18) 0.0228(19)
C8 0.093(6) 0.050(4) 0.044(4) -0.003(3) 0.017(4) 0.033(4)
O3 0.045(2) 0.037(2) 0.044(2) 0.0161(17) 0.0093(18) 0.0134(17)
C9 0.052(4) 0.045(3) 0.043(3) 0.011(3) 0.011(3) 0.002(3)
C10 0.026(2) 0.024(2) 0.023(2) 0.0016(17) 0.0002(18) -0.0008(17)
C11 0.035(3) 0.036(3) 0.039(3) 0.015(2) -0.008(2) -0.006(2)
C12 0.043(3) 0.028(3) 0.045(3) 0.007(2) 0.003(2) -0.003(2)
C13 0.025(2) 0.051(3) 0.058(4) 0.012(3) 0.015(2) 0.007(2)
C14 0.041(3) 0.027(2) 0.022(2) 0.0020(18) 0.010(2) -0.002(2)
C15 0.026(2) 0.026(2) 0.029(2) 0.0055(18) 0.0107(19) 0.0036(18)
C16 0.031(3) 0.037(3) 0.040(3) -0.001(2) 0.013(2) -0.004(2)
C17 0.037(3) 0.027(3) 0.070(4) 0.013(3) 0.012(3) -0.004(2)
C18 0.039(3) 0.018(2) 0.042(3) 0.004(2) 0.011(2) 0.0050(19)
C19 0.028(2) 0.022(2) 0.062(4) 0.018(2) 0.007(2) 0.0088(19)
C20 0.059(4) 0.042(3) 0.054(4) 0.018(3) -0.011(3) 0.012(3)
C21 0.050(3) 0.059(4) 0.035(3) 0.019(3) 0.002(3) 0.005(3)
_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . Cl1 . 2.3582(13) yes
Ir1 . C1 . 2.052(4) yes
Ir1 . C14 . 2.112(5) yes
Ir1 . C15 . 2.103(5) yes
Ir1 . C18 . 2.176(5) yes
Ir1 . C19 . 2.150(5) yes
C1 . N1 . 1.357(6) yes
C1 . N2 . 1.371(6) yes
N1 . C2 . 1.379(6) yes
N1 . C4 . 1.471(6) yes
C2 . C3 . 1.326(7) yes
C2 . H21 . 1.000 no
C3 . N2 . 1.406(6) yes
C3 . H31 . 1.000 no
N2 . C10 . 1.497(6) yes
C4 . C5 . 1.516(7) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C5 . C6 . 1.544(7) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C6 . Si1 . 1.844(5) yes
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
Si1 . O1 . 1.623(4) yes
Si1 . O2 . 1.623(4) yes
Si1 . O3 . 1.629(4) yes
O1 . C7 . 1.430(8) yes
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C7 . H73 . 1.000 no
O2 . C8 . 1.419(8) yes
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
O3 . C9 . 1.435(7) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . C11 . 1.521(7) yes
C10 . C12 . 1.536(7) yes
C10 . C13 . 1.523(7) yes
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C13 . H133 . 1.000 no
C14 . C15 . 1.412(7) yes
C14 . C21 . 1.539(8) yes
C14 . H1 . 0.92(6) no
C15 . C16 . 1.519(7) yes
C15 . H2 . 0.88(6) no
C16 . C17 . 1.511(8) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C17 . C18 . 1.514(8) yes
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C18 . C19 . 1.380(8) yes
C18 . H3 . 1.01(6) no
C19 . C20 . 1.476(9) yes
C19 . H4 . 0.93(6) no
C20 . C21 . 1.521(10) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ir1 . C1 . 89.32(12) yes
Cl1 . Ir1 . C14 . 164.20(15) yes
C1 . Ir1 . C14 . 94.11(18) yes
Cl1 . Ir1 . C15 . 156.40(14) yes
C1 . Ir1 . C15 . 90.91(18) yes
C14 . Ir1 . C15 . 39.1(2) yes
Cl1 . Ir1 . C18 . 90.67(15) yes
C1 . Ir1 . C18 . 160.23(19) yes
C14 . Ir1 . C18 . 91.3(2) yes
C15 . Ir1 . C18 . 81.3(2) yes
Cl1 . Ir1 . C19 . 90.10(17) yes
C1 . Ir1 . C19 . 162.56(19) yes
C14 . Ir1 . C19 . 82.0(2) yes
C15 . Ir1 . C19 . 96.5(2) yes
C18 . Ir1 . C19 . 37.2(2) yes
Ir1 . C1 . N1 . 122.1(3) yes
Ir1 . C1 . N2 . 133.6(3) yes
N1 . C1 . N2 . 104.4(4) yes
C1 . N1 . C2 . 111.6(4) yes
C1 . N1 . C4 . 125.0(4) yes
C2 . N1 . C4 . 123.3(4) yes
N1 . C2 . C3 . 107.1(4) yes
N1 . C2 . H21 . 126.465 no
C3 . C2 . H21 . 126.465 no
C2 . C3 . N2 . 107.6(4) yes
C2 . C3 . H31 . 126.208 no
N2 . C3 . H31 . 126.207 no
C1 . N2 . C3 . 109.4(4) yes
C1 . N2 . C10 . 127.8(4) yes
C3 . N2 . C10 . 121.6(4) yes
N1 . C4 . C5 . 113.1(4) yes
N1 . C4 . H41 . 108.570 no
C5 . C4 . H41 . 108.570 no
N1 . C4 . H42 . 108.570 no
C5 . C4 . H42 . 108.570 no
H41 . C4 . H42 . 109.467 no
C4 . C5 . C6 . 109.5(4) yes
C4 . C5 . H51 . 109.469 no
C6 . C5 . H51 . 109.469 no
C4 . C5 . H52 . 109.469 no
C6 . C5 . H52 . 109.469 no
H51 . C5 . H52 . 109.467 no
C5 . C6 . Si1 . 117.6(4) yes
C5 . C6 . H61 . 107.410 no
Si1 . C6 . H61 . 107.410 no
C5 . C6 . H62 . 107.410 no
Si1 . C6 . H62 . 107.410 no
H61 . C6 . H62 . 109.467 no
C6 . Si1 . O1 . 111.2(2) yes
C6 . Si1 . O2 . 107.0(2) yes
O1 . Si1 . O2 . 111.8(2) yes
C6 . Si1 . O3 . 114.9(2) yes
O1 . Si1 . O3 . 101.6(2) yes
O2 . Si1 . O3 . 110.4(2) yes
Si1 . O1 . C7 . 123.0(4) yes
O1 . C7 . H71 . 109.467 no
O1 . C7 . H72 . 109.467 no
H71 . C7 . H72 . 109.476 no
O1 . C7 . H73 . 109.466 no
H71 . C7 . H73 . 109.476 no
H72 . C7 . H73 . 109.476 no
Si1 . O2 . C8 . 121.6(4) yes
O2 . C8 . H81 . 109.466 no
O2 . C8 . H82 . 109.467 no
H81 . C8 . H82 . 109.476 no
O2 . C8 . H83 . 109.467 no
H81 . C8 . H83 . 109.475 no
H82 . C8 . H83 . 109.476 no
Si1 . O3 . C9 . 123.4(4) yes
O3 . C9 . H91 . 109.467 no
O3 . C9 . H92 . 109.467 no
H91 . C9 . H92 . 109.476 no
O3 . C9 . H93 . 109.467 no
H91 . C9 . H93 . 109.476 no
H92 . C9 . H93 . 109.476 no
N2 . C10 . C11 . 111.4(4) yes
N2 . C10 . C12 . 109.5(4) yes
C11 . C10 . C12 . 108.0(4) yes
N2 . C10 . C13 . 107.9(4) yes
C11 . C10 . C13 . 110.4(5) yes
C12 . C10 . C13 . 109.8(4) yes
C10 . C11 . H111 . 109.466 no
C10 . C11 . H112 . 109.467 no
H111 . C11 . H112 . 109.476 no
C10 . C11 . H113 . 109.467 no
H111 . C11 . H113 . 109.476 no
H112 . C11 . H113 . 109.476 no
C10 . C12 . H121 . 109.467 no
C10 . C12 . H122 . 109.467 no
H121 . C12 . H122 . 109.476 no
C10 . C12 . H123 . 109.467 no
H121 . C12 . H123 . 109.476 no
H122 . C12 . H123 . 109.476 no
C10 . C13 . H131 . 109.467 no
C10 . C13 . H132 . 109.467 no
H131 . C13 . H132 . 109.476 no
C10 . C13 . H133 . 109.467 no
H131 . C13 . H133 . 109.476 no
H132 . C13 . H133 . 109.476 no
Ir1 . C14 . C15 . 70.1(3) yes
Ir1 . C14 . C21 . 112.5(4) yes
C15 . C14 . C21 . 123.6(5) yes
Ir1 . C14 . H1 . 109(4) no
C15 . C14 . H1 . 113(4) no
C21 . C14 . H1 . 118(4) no
Ir1 . C15 . C14 . 70.8(3) yes
Ir1 . C15 . C16 . 113.2(3) yes
C14 . C15 . C16 . 124.0(5) yes
Ir1 . C15 . H2 . 103(4) no
C14 . C15 . H2 . 108(4) no
C16 . C15 . H2 . 123(4) no
C15 . C16 . C17 . 113.3(4) yes
C15 . C16 . H161 . 108.513 no
C17 . C16 . H161 . 108.513 no
C15 . C16 . H162 . 108.513 no
C17 . C16 . H162 . 108.513 no
H161 . C16 . H162 . 109.467 no
C16 . C17 . C18 . 114.3(4) yes
C16 . C17 . H171 . 108.261 no
C18 . C17 . H171 . 108.261 no
C16 . C17 . H172 . 108.261 no
C18 . C17 . H172 . 108.261 no
H171 . C17 . H172 . 109.467 no
Ir1 . C18 . C17 . 112.3(4) yes
Ir1 . C18 . C19 . 70.4(3) yes
C17 . C18 . C19 . 122.0(5) yes
Ir1 . C18 . H3 . 102(3) no
C17 . C18 . H3 . 124(3) no
C19 . C18 . H3 . 111(3) no
Ir1 . C19 . C18 . 72.4(3) yes
Ir1 . C19 . C20 . 110.6(4) yes
C18 . C19 . C20 . 127.1(6) yes
Ir1 . C19 . H4 . 106(4) no
C18 . C19 . H4 . 118(4) no
C20 . C19 . H4 . 111(4) no
C19 . C20 . C21 . 114.3(5) yes
C19 . C20 . H201 . 108.264 no
C21 . C20 . H201 . 108.264 no
C19 . C20 . H202 . 108.264 no
C21 . C20 . H202 . 108.264 no
H201 . C20 . H202 . 109.467 no
C14 . C21 . C20 . 113.4(5) yes
C14 . C21 . H211 . 108.485 no
C20 . C21 . H211 . 108.485 no
C14 . C21 . H212 . 108.485 no
C20 . C21 . H212 . 108.485 no
H211 . C21 . H212 . 109.467 no