#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002105.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_7002105
loop_
_publ_author_name
'da Costa, André Pontes'
'Sanaú, Mercedes'
'Peris, Eduardo'
'Royo, Beatriz'
_publ_section_title
;
 Easy preparation of Cp*-functionalized N-heterocyclic carbenes and
 their coordination to rhodium and iridium
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6960
_journal_paper_doi               10.1039/b901195a
_journal_year                    2009
_chemical_formula_sum            'C22 H26 I Ir N2'
_chemical_formula_weight         637.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.598(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0849(16)
_cell_length_b                   8.8037(10)
_cell_length_c                   16.2181(17)
_cell_measurement_reflns_used    1603
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.54
_cell_volume                     2129.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.1214
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9969
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    7.727
_exptl_absorpt_correction_T_max  0.6759
_exptl_absorpt_correction_T_min  0.4264
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.914
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1087P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                1869
_reflns_number_total             3263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901195a.txt
_cod_data_source_block           str975m/Compound9
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7002105
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.24782(5) 0.39393(9) 0.46809(5) 0.0345(3) Uani 1 1 d . . .
N1 N 0.4092(10) 0.5410(18) 0.4004(10) 0.038(4) Uani 1 1 d . . .
C1 C 0.3486(11) 0.526(2) 0.4552(11) 0.028(4) Uani 1 1 d . . .
I1 I 0.30479(11) 0.11930(17) 0.42391(10) 0.0616(5) Uani 1 1 d . . .
N2 N 0.3684(10) 0.6481(16) 0.5065(9) 0.033(4) Uani 1 1 d . . .
C2 C 0.4117(18) 0.448(3) 0.3271(16) 0.073(8) Uani 1 1 d . . .
H2A H 0.3649 0.4786 0.2836 0.109 Uiso 1 1 calc R . .
H2B H 0.4031 0.3430 0.3408 0.109 Uiso 1 1 calc R . .
H2C H 0.4688 0.4592 0.3084 0.109 Uiso 1 1 calc R . .
C3 C 0.4602(12) 0.670(2) 0.4173(13) 0.041(5) Uani 1 1 d U . .
H3 H 0.5048 0.7048 0.3881 0.049 Uiso 1 1 calc R . .
C4 C 0.4336(13) 0.736(2) 0.4834(12) 0.038(5) Uani 1 1 d U . .
H4 H 0.4558 0.8260 0.5088 0.046 Uiso 1 1 calc R . .
C5 C 0.3155(14) 0.672(2) 0.5792(12) 0.039(4) Uani 1 1 d U . .
C6 C 0.2123(13) 0.703(2) 0.5406(11) 0.040(4) Uani 1 1 d U . .
H6A H 0.1790 0.7243 0.5860 0.047 Uiso 1 1 calc R . .
H6B H 0.2097 0.7929 0.5059 0.047 Uiso 1 1 calc R . .
C7 C 0.3491(17) 0.815(2) 0.6261(13) 0.057(6) Uani 1 1 d U . .
H7A H 0.3289 0.9025 0.5933 0.086 Uiso 1 1 calc R . .
H7B H 0.4135 0.8140 0.6365 0.086 Uiso 1 1 calc R . .
H7C H 0.3263 0.8189 0.6782 0.086 Uiso 1 1 calc R . .
C11 C 0.0988(12) 0.348(2) 0.4474(13) 0.044(4) Uani 1 1 d U . .
C12 C 0.1239(13) 0.429(3) 0.3754(12) 0.048(4) Uani 1 1 d U . .
C13 C 0.1583(14) 0.568(3) 0.3981(12) 0.048(4) Uani 1 1 d U . .
C14 C 0.1671(12) 0.576(2) 0.4900(12) 0.036(4) Uani 1 1 d U . .
C15 C 0.1207(12) 0.445(2) 0.5186(12) 0.039(4) Uani 1 1 d U . .
C16 C 0.1024(14) 0.411(2) 0.6020(13) 0.052(5) Uani 1 1 d U . .
H16A H 0.1303 0.3166 0.6206 0.077 Uiso 1 1 calc R . .
H16B H 0.0389 0.4036 0.6014 0.077 Uiso 1 1 calc R . .
H16C H 0.1261 0.4910 0.6392 0.077 Uiso 1 1 calc R . .
C17 C 0.0515(16) 0.207(3) 0.4490(16) 0.075(7) Uani 1 1 d U . .
H17A H 0.0707 0.1382 0.4093 0.112 Uiso 1 1 calc R . .
H17B H -0.0117 0.2249 0.4349 0.112 Uiso 1 1 calc R . .
H17C H 0.0638 0.1636 0.5038 0.112 Uiso 1 1 calc R . .
C18 C 0.1024(16) 0.363(3) 0.2879(13) 0.067(7) Uani 1 1 d U . .
H18A H 0.1434 0.2815 0.2816 0.101 Uiso 1 1 calc R . .
H18B H 0.1080 0.4404 0.2476 0.101 Uiso 1 1 calc R . .
H18C H 0.0421 0.3241 0.2795 0.101 Uiso 1 1 calc R . .
C19 C 0.1854(15) 0.686(3) 0.3413(12) 0.054(5) Uani 1 1 d U . .
H19A H 0.1391 0.7613 0.3309 0.081 Uiso 1 1 calc R . .
H19B H 0.1944 0.6397 0.2896 0.081 Uiso 1 1 calc R . .
H19C H 0.2401 0.7329 0.3668 0.081 Uiso 1 1 calc R . .
C21 C 0.3259(13) 0.526(2) 0.6305(12) 0.036(4) Uani 1 1 d U . .
C22 C 0.3093(12) 0.385(2) 0.5912(11) 0.032(4) Uani 1 1 d U . .
C23 C 0.3143(13) 0.259(2) 0.6399(12) 0.044(4) Uani 1 1 d U . .
H23 H 0.2961 0.1661 0.6153 0.052 Uiso 1 1 calc R . .
C24 C 0.3456(15) 0.263(3) 0.7249(14) 0.062(5) Uani 1 1 d U . .
H24 H 0.3557 0.1732 0.7553 0.074 Uiso 1 1 calc R . .
C25 C 0.3605(14) 0.393(3) 0.7612(13) 0.056(5) Uani 1 1 d U . .
H25 H 0.3775 0.3977 0.8187 0.067 Uiso 1 1 calc R . .
C26 C 0.3509(14) 0.530(3) 0.7141(13) 0.053(5) Uani 1 1 d U . .
H26 H 0.3619 0.6232 0.7409 0.063 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
C1 Ir1 C14 92.5(8) . . ?
C1 Ir1 C22 83.2(7) . . ?
C14 Ir1 C22 93.1(7) . . ?
C1 Ir1 C13 87.6(8) . . ?
C14 Ir1 C13 39.9(8) . . ?
C22 Ir1 C13 131.6(7) . . ?
C1 Ir1 C12 115.6(7) . . ?
C14 Ir1 C12 63.7(8) . . ?
C22 Ir1 C12 149.4(7) . . ?
C13 Ir1 C12 35.4(8) . . ?
C1 Ir1 C15 130.1(8) . . ?
C14 Ir1 C15 39.4(7) . . ?
C22 Ir1 C15 86.5(7) . . ?
C13 Ir1 C15 64.2(7) . . ?
C12 Ir1 C15 62.9(7) . . ?
C1 Ir1 C11 149.9(7) . . ?
C14 Ir1 C11 64.3(8) . . ?
C22 Ir1 C11 115.4(7) . . ?
C13 Ir1 C11 62.3(8) . . ?
C12 Ir1 C11 38.0(7) . . ?
C15 Ir1 C11 37.1(7) . . ?
C1 Ir1 I1 102.8(6) . . ?
C14 Ir1 I1 162.9(6) . . ?
C22 Ir1 I1 96.2(5) . . ?
C13 Ir1 I1 132.1(5) . . ?
C12 Ir1 I1 102.2(6) . . ?
C15 Ir1 I1 126.9(5) . . ?
C11 Ir1 I1 98.6(6) . . ?
C1 N1 C3 110.9(17) . . ?
C1 N1 C2 125.4(18) . . ?
C3 N1 C2 123.2(18) . . ?
N2 C1 N1 102.4(15) . . ?
N2 C1 Ir1 120.5(13) . . ?
N1 C1 Ir1 136.9(15) . . ?
C4 N2 C1 112.7(15) . . ?
C4 N2 C5 128.3(16) . . ?
C1 N2 C5 119.0(15) . . ?
C4 C3 N1 107.0(17) . . ?
C3 C4 N2 107.0(17) . . ?
C7 C5 C21 115.2(15) . . ?
C7 C5 N2 108.9(17) . . ?
C21 C5 N2 106.4(15) . . ?
C7 C5 C6 106.5(16) . . ?
C21 C5 C6 111.7(16) . . ?
N2 C5 C6 107.9(14) . . ?
C14 C6 C5 114.9(15) . . ?
C15 C11 C17 124(2) . . ?
C15 C11 C12 107.4(18) . . ?
C17 C11 C12 129(2) . . ?
C15 C11 Ir1 70.7(10) . . ?
C17 C11 Ir1 129.7(16) . . ?
C12 C11 Ir1 70.2(10) . . ?
C13 C12 C11 110.8(18) . . ?
C13 C12 C18 128(2) . . ?
C11 C12 C18 121(2) . . ?
C13 C12 Ir1 72.2(12) . . ?
C11 C12 Ir1 71.8(10) . . ?
C18 C12 Ir1 127.9(16) . . ?
C12 C13 C14 106.8(19) . . ?
C12 C13 C19 126.3(19) . . ?
C14 C13 C19 126.9(19) . . ?
C12 C13 Ir1 72.4(13) . . ?
C14 C13 Ir1 64.1(10) . . ?
C19 C13 Ir1 126.3(15) . . ?
C15 C14 C13 108.0(18) . . ?
C15 C14 C6 128.2(17) . . ?
C13 C14 C6 123.7(18) . . ?
C15 C14 Ir1 76.5(11) . . ?
C13 C14 Ir1 76.0(11) . . ?
C6 C14 Ir1 116.2(12) . . ?
C11 C15 C16 125.3(19) . . ?
C11 C15 C14 106.0(18) . . ?
C16 C15 C14 128.6(19) . . ?
C11 C15 Ir1 72.2(11) . . ?
C16 C15 Ir1 126.4(14) . . ?
C14 C15 Ir1 64.2(9) . . ?
C26 C21 C22 119(2) . . ?
C26 C21 C5 121(2) . . ?
C22 C21 C5 120.0(16) . . ?
C23 C22 C21 118.1(17) . . ?
C23 C22 Ir1 124.5(15) . . ?
C21 C22 Ir1 115.5(13) . . ?
C22 C23 C24 122(2) . . ?
C25 C24 C23 119(2) . . ?
C24 C25 C26 121(2) . . ?
C21 C26 C25 120(2) . . ?
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 C1 1.951(17) . ?
Ir1 C14 2.073(17) . ?
Ir1 C22 2.074(18) . ?
Ir1 C13 2.24(2) . ?
Ir1 C12 2.238(19) . ?
Ir1 C15 2.239(18) . ?
Ir1 C11 2.259(18) . ?
Ir1 I1 2.6985(17) . ?
N1 C1 1.37(2) . ?
N1 C3 1.38(3) . ?
N1 C2 1.45(3) . ?
C1 N2 1.36(2) . ?
N2 C4 1.35(2) . ?
N2 C5 1.53(2) . ?
C3 C4 1.33(3) . ?
C5 C7 1.52(3) . ?
C5 C21 1.53(3) . ?
C5 C6 1.61(3) . ?
C6 C14 1.49(3) . ?
C11 C15 1.43(3) . ?
C11 C17 1.43(3) . ?
C11 C12 1.46(3) . ?
C12 C13 1.36(3) . ?
C12 C18 1.52(3) . ?
C13 C14 1.48(3) . ?
C13 C19 1.49(3) . ?
C14 C15 1.46(3) . ?
C15 C16 1.45(3) . ?
C21 C26 1.35(3) . ?
C21 C22 1.40(3) . ?
C22 C23 1.36(3) . ?
C23 C24 1.39(3) . ?
C24 C25 1.30(3) . ?
C25 C26 1.42(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
C3 N1 C1 N2 -2.2(18) . . . . ?
C2 N1 C1 N2 -173.8(17) . . . . ?
C3 N1 C1 Ir1 172.6(15) . . . . ?
C2 N1 C1 Ir1 1(3) . . . . ?
C14 Ir1 C1 N2 40.6(14) . . . . ?
C22 Ir1 C1 N2 -52.2(13) . . . . ?
C13 Ir1 C1 N2 80.2(14) . . . . ?
C12 Ir1 C1 N2 102.5(14) . . . . ?
C15 Ir1 C1 N2 27.4(17) . . . . ?
C11 Ir1 C1 N2 79(2) . . . . ?
I1 Ir1 C1 N2 -147.1(12) . . . . ?
C14 Ir1 C1 N1 -133.6(19) . . . . ?
C22 Ir1 C1 N1 133.7(19) . . . . ?
C13 Ir1 C1 N1 -94.0(19) . . . . ?
C12 Ir1 C1 N1 -72(2) . . . . ?
C15 Ir1 C1 N1 -146.7(17) . . . . ?
C11 Ir1 C1 N1 -95(2) . . . . ?
I1 Ir1 C1 N1 38.8(19) . . . . ?
N1 C1 N2 C4 2.6(19) . . . . ?
Ir1 C1 N2 C4 -173.3(13) . . . . ?
N1 C1 N2 C5 -178.9(14) . . . . ?
Ir1 C1 N2 C5 5(2) . . . . ?
C1 N1 C3 C4 1(2) . . . . ?
C2 N1 C3 C4 173.0(18) . . . . ?
N1 C3 C4 N2 1(2) . . . . ?
C1 N2 C4 C3 -2(2) . . . . ?
C5 N2 C4 C3 179.6(17) . . . . ?
C4 N2 C5 C7 -1(3) . . . . ?
C1 N2 C5 C7 -179.4(16) . . . . ?
C4 N2 C5 C21 -125.9(19) . . . . ?
C1 N2 C5 C21 56(2) . . . . ?
C4 N2 C5 C6 114(2) . . . . ?
C1 N2 C5 C6 -64(2) . . . . ?
C7 C5 C6 C14 178.7(17) . . . . ?
C21 C5 C6 C14 -55(2) . . . . ?
N2 C5 C6 C14 62(2) . . . . ?
C1 Ir1 C11 C15 -81.3(19) . . . . ?
C14 Ir1 C11 C15 -38.2(12) . . . . ?
C22 Ir1 C11 C15 42.5(14) . . . . ?
C13 Ir1 C11 C15 -83.0(13) . . . . ?
C12 Ir1 C11 C15 -117.6(18) . . . . ?
I1 Ir1 C11 C15 143.6(11) . . . . ?
C1 Ir1 C11 C17 160.5(19) . . . . ?
C14 Ir1 C11 C17 -156(2) . . . . ?
C22 Ir1 C11 C17 -76(2) . . . . ?
C13 Ir1 C11 C17 159(2) . . . . ?
C12 Ir1 C11 C17 124(3) . . . . ?
C15 Ir1 C11 C17 -118(3) . . . . ?
I1 Ir1 C11 C17 25(2) . . . . ?
C1 Ir1 C11 C12 36(2) . . . . ?
C14 Ir1 C11 C12 79.4(13) . . . . ?
C22 Ir1 C11 C12 160.0(12) . . . . ?
C13 Ir1 C11 C12 34.5(12) . . . . ?
C15 Ir1 C11 C12 117.6(18) . . . . ?
I1 Ir1 C11 C12 -98.8(12) . . . . ?
C15 C11 C12 C13 -1(2) . . . . ?
C17 C11 C12 C13 172(2) . . . . ?
Ir1 C11 C12 C13 -62.0(15) . . . . ?
C15 C11 C12 C18 -175.0(19) . . . . ?
C17 C11 C12 C18 -2(3) . . . . ?
Ir1 C11 C12 C18 124(2) . . . . ?
C15 C11 C12 Ir1 61.3(12) . . . . ?
C17 C11 C12 Ir1 -126(2) . . . . ?
C1 Ir1 C12 C13 -40.9(15) . . . . ?
C14 Ir1 C12 C13 38.6(13) . . . . ?
C22 Ir1 C12 C13 83(2) . . . . ?
C15 Ir1 C12 C13 82.9(14) . . . . ?
C11 Ir1 C12 C13 119.9(19) . . . . ?
I1 Ir1 C12 C13 -151.7(12) . . . . ?
C1 Ir1 C12 C11 -160.8(12) . . . . ?
C14 Ir1 C12 C11 -81.3(13) . . . . ?
C22 Ir1 C12 C11 -37(2) . . . . ?
C13 Ir1 C12 C11 -119.9(19) . . . . ?
C15 Ir1 C12 C11 -37.0(12) . . . . ?
I1 Ir1 C12 C11 88.4(12) . . . . ?
C1 Ir1 C12 C18 84(2) . . . . ?
C14 Ir1 C12 C18 163(2) . . . . ?
C22 Ir1 C12 C18 -152.6(18) . . . . ?
C13 Ir1 C12 C18 125(3) . . . . ?
C15 Ir1 C12 C18 -152(2) . . . . ?
C11 Ir1 C12 C18 -115(3) . . . . ?
I1 Ir1 C12 C18 -27(2) . . . . ?
C11 C12 C13 C14 7(2) . . . . ?
C18 C12 C13 C14 -180(2) . . . . ?
Ir1 C12 C13 C14 -55.0(13) . . . . ?
C11 C12 C13 C19 -176(2) . . . . ?
C18 C12 C13 C19 -2(4) . . . . ?
Ir1 C12 C13 C19 123(2) . . . . ?
C11 C12 C13 Ir1 61.8(14) . . . . ?
C18 C12 C13 Ir1 -125(2) . . . . ?
C1 Ir1 C13 C12 143.8(14) . . . . ?
C14 Ir1 C13 C12 -119.4(19) . . . . ?
C22 Ir1 C13 C12 -137.5(13) . . . . ?
C15 Ir1 C13 C12 -78.8(14) . . . . ?
C11 Ir1 C13 C12 -37.1(13) . . . . ?
I1 Ir1 C13 C12 38.6(16) . . . . ?
C1 Ir1 C13 C14 -96.9(13) . . . . ?
C22 Ir1 C13 C14 -18.2(16) . . . . ?
C12 Ir1 C13 C14 119.4(19) . . . . ?
C15 Ir1 C13 C14 40.5(12) . . . . ?
C11 Ir1 C13 C14 82.3(13) . . . . ?
I1 Ir1 C13 C14 158.0(9) . . . . ?
C1 Ir1 C13 C19 21.3(18) . . . . ?
C14 Ir1 C13 C19 118(2) . . . . ?
C22 Ir1 C13 C19 100.0(18) . . . . ?
C12 Ir1 C13 C19 -122(2) . . . . ?
C15 Ir1 C13 C19 159(2) . . . . ?
C11 Ir1 C13 C19 -160(2) . . . . ?
I1 Ir1 C13 C19 -83.9(19) . . . . ?
C12 C13 C14 C15 -10(2) . . . . ?
C19 C13 C14 C15 172(2) . . . . ?
Ir1 C13 C14 C15 -70.5(12) . . . . ?
C12 C13 C14 C6 172.6(17) . . . . ?
C19 C13 C14 C6 -5(3) . . . . ?
Ir1 C13 C14 C6 112.4(17) . . . . ?
C12 C13 C14 Ir1 60.2(15) . . . . ?
C19 C13 C14 Ir1 -117(2) . . . . ?
C5 C6 C14 C15 87(2) . . . . ?
C5 C6 C14 C13 -97(2) . . . . ?
C5 C6 C14 Ir1 -6(2) . . . . ?
C1 Ir1 C14 C15 -164.0(11) . . . . ?
C22 Ir1 C14 C15 -80.7(12) . . . . ?
C13 Ir1 C14 C15 112.8(17) . . . . ?
C12 Ir1 C14 C15 78.5(12) . . . . ?
C11 Ir1 C14 C15 36.0(11) . . . . ?
I1 Ir1 C14 C15 42(2) . . . . ?
C1 Ir1 C14 C13 83.2(12) . . . . ?
C22 Ir1 C14 C13 166.5(12) . . . . ?
C12 Ir1 C14 C13 -34.3(12) . . . . ?
C15 Ir1 C14 C13 -112.8(17) . . . . ?
C11 Ir1 C14 C13 -76.7(13) . . . . ?
I1 Ir1 C14 C13 -71(2) . . . . ?
C1 Ir1 C14 C6 -37.8(15) . . . . ?
C22 Ir1 C14 C6 45.5(15) . . . . ?
C13 Ir1 C14 C6 -121(2) . . . . ?
C12 Ir1 C14 C6 -155.3(17) . . . . ?
C15 Ir1 C14 C6 126.2(19) . . . . ?
C11 Ir1 C14 C6 162.3(17) . . . . ?
I1 Ir1 C14 C6 168.2(11) . . . . ?
C17 C11 C15 C16 3(3) . . . . ?
C12 C11 C15 C16 176.6(18) . . . . ?
Ir1 C11 C15 C16 -122.4(19) . . . . ?
C17 C11 C15 C14 -179.2(19) . . . . ?
C12 C11 C15 C14 -6(2) . . . . ?
Ir1 C11 C15 C14 55.3(12) . . . . ?
C17 C11 C15 Ir1 125(2) . . . . ?
C12 C11 C15 Ir1 -61.0(13) . . . . ?
C13 C14 C15 C11 10(2) . . . . ?
C6 C14 C15 C11 -173.3(17) . . . . ?
Ir1 C14 C15 C11 -60.5(13) . . . . ?
C13 C14 C15 C16 -172.7(19) . . . . ?
C6 C14 C15 C16 4(3) . . . . ?
Ir1 C14 C15 C16 117.2(19) . . . . ?
C13 C14 C15 Ir1 70.1(13) . . . . ?
C6 C14 C15 Ir1 -112.9(19) . . . . ?
C1 Ir1 C15 C11 139.6(12) . . . . ?
C14 Ir1 C15 C11 118.5(17) . . . . ?
C22 Ir1 C15 C11 -142.3(13) . . . . ?
C13 Ir1 C15 C11 77.5(13) . . . . ?
C12 Ir1 C15 C11 37.8(12) . . . . ?
I1 Ir1 C15 C11 -47.2(13) . . . . ?
C1 Ir1 C15 C16 -99.3(19) . . . . ?
C14 Ir1 C15 C16 -120(2) . . . . ?
C22 Ir1 C15 C16 -21.2(19) . . . . ?
C13 Ir1 C15 C16 -161(2) . . . . ?
C12 Ir1 C15 C16 159(2) . . . . ?
C11 Ir1 C15 C16 121(2) . . . . ?
I1 Ir1 C15 C16 74.0(19) . . . . ?
C1 Ir1 C15 C14 21.0(15) . . . . ?
C22 Ir1 C15 C14 99.1(12) . . . . ?
C13 Ir1 C15 C14 -41.1(12) . . . . ?
C12 Ir1 C15 C14 -80.7(13) . . . . ?
C11 Ir1 C15 C14 -118.5(17) . . . . ?
I1 Ir1 C15 C14 -165.7(9) . . . . ?
C7 C5 C21 C26 9(3) . . . . ?
N2 C5 C21 C26 130.1(19) . . . . ?
C6 C5 C21 C26 -112(2) . . . . ?
C7 C5 C21 C22 -170.8(19) . . . . ?
N2 C5 C21 C22 -50(2) . . . . ?
C6 C5 C21 C22 68(2) . . . . ?
C26 C21 C22 C23 4(3) . . . . ?
C5 C21 C22 C23 -176.2(18) . . . . ?
C26 C21 C22 Ir1 168.4(15) . . . . ?
C5 C21 C22 Ir1 -11(2) . . . . ?
C1 Ir1 C22 C23 -141.6(17) . . . . ?
C14 Ir1 C22 C23 126.2(17) . . . . ?
C13 Ir1 C22 C23 137.7(16) . . . . ?
C12 Ir1 C22 C23 88(2) . . . . ?
C15 Ir1 C22 C23 87.3(17) . . . . ?
C11 Ir1 C22 C23 63.2(17) . . . . ?
I1 Ir1 C22 C23 -39.4(16) . . . . ?
C1 Ir1 C22 C21 54.7(14) . . . . ?
C14 Ir1 C22 C21 -37.5(15) . . . . ?
C13 Ir1 C22 C21 -26.0(18) . . . . ?
C12 Ir1 C22 C21 -76(2) . . . . ?
C15 Ir1 C22 C21 -76.4(14) . . . . ?
C11 Ir1 C22 C21 -100.5(15) . . . . ?
I1 Ir1 C22 C21 156.9(13) . . . . ?
C21 C22 C23 C24 -8(3) . . . . ?
Ir1 C22 C23 C24 -171.3(16) . . . . ?
C22 C23 C24 C25 8(3) . . . . ?
C23 C24 C25 C26 -4(3) . . . . ?
C22 C21 C26 C25 0(3) . . . . ?
C5 C21 C26 C25 -179.9(18) . . . . ?
C24 C25 C26 C21 0(3) . . . . ?
