#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015993.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_7015993
loop_
_publ_author_name
'Baranoff, Etienne'
'Jung, Il'
'Scopelliti, Rosario'
'Solari, Euro'
'Grätzel, Michael'
'Nazeeruddin, Md Khaja'
_publ_section_title
;
 Room-temperature combinatorial screening of cyclometallated
 iridium(iii) complexes for a step towards molecular control of colour
 purity.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6860
_journal_page_last               6867
_journal_paper_doi               10.1039/c0dt01697g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C33 H20 Cl4 Ir N3 O3'
_chemical_formula_sum            'C33 H20 Cl4 Ir N3 O3'
_chemical_formula_weight         840.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.525(2)
_cell_angle_beta                 91.673(2)
_cell_angle_gamma                102.779(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9629(3)
_cell_length_b                   11.1318(3)
_cell_length_c                   12.1713(3)
_cell_measurement_reflns_used    10516
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.3541
_cell_measurement_theta_min      2.9058
_cell_volume                     1447.75(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction, KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11733
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    5.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0186
_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)+(0.0320P)²+0.8354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                5360
_reflns_number_total             5655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01697g.txt
_cod_data_source_block           eb95h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7015993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.154655(9) 0.324843(9) 0.271091(7) 0.01706(4) Uani 1 1 d . . .
Cl1 Cl 0.44008(8) -0.03418(7) 0.19760(6) 0.03532(17) Uani 1 1 d . . .
Cl2 Cl 0.51442(7) 0.21198(7) 0.57922(6) 0.02835(15) Uani 1 1 d . . .
Cl3 Cl -0.19709(7) -0.13434(7) 0.32148(6) 0.03404(17) Uani 1 1 d . . .
Cl4 Cl -0.12850(7) 0.18779(7) 0.65279(6) 0.03330(17) Uani 1 1 d . . .
O1 O 0.00914(17) 0.40453(18) 0.20437(16) 0.0240(4) Uani 1 1 d . . .
O2 O -0.03034(19) 0.5689(2) 0.11815(17) 0.0304(5) Uani 1 1 d . . .
O3 O 0.3852(2) 0.7478(2) -0.05603(18) 0.0352(5) Uani 1 1 d . . .
N1 N 0.1609(2) 0.2172(2) 0.13677(18) 0.0183(4) Uani 1 1 d . . .
N2 N 0.1527(2) 0.4191(2) 0.41410(17) 0.0182(4) Uani 1 1 d . . .
N3 N 0.2551(2) 0.4838(2) 0.17796(18) 0.0187(4) Uani 1 1 d . . .
C1 C 0.0928(3) 0.2241(3) 0.0434(2) 0.0230(6) Uani 1 1 d . . .
H1 H 0.0398 0.2811 0.0410 0.028 Uiso 1 1 calc R . .
C2 C 0.0970(3) 0.1527(3) -0.0474(2) 0.0297(7) Uani 1 1 d . . .
H2 H 0.0491 0.1604 -0.1122 0.036 Uiso 1 1 calc R . .
C3 C 0.1727(3) 0.0691(3) -0.0425(3) 0.0349(7) Uani 1 1 d . . .
H3 H 0.1768 0.0173 -0.1042 0.042 Uiso 1 1 calc R . .
C4 C 0.2427(3) 0.0605(3) 0.0522(3) 0.0326(7) Uani 1 1 d . . .
H4 H 0.2942 0.0022 0.0558 0.039 Uiso 1 1 calc R . .
C5 C 0.2379(3) 0.1371(2) 0.1428(2) 0.0221(6) Uani 1 1 d . . .
C6 C 0.3101(3) 0.1463(2) 0.2486(2) 0.0201(5) Uani 1 1 d . . .
C7 C 0.4003(3) 0.0807(3) 0.2795(2) 0.0246(6) Uani 1 1 d . . .
C8 C 0.4656(3) 0.1020(3) 0.3798(2) 0.0250(6) Uani 1 1 d . . .
H8 H 0.5281 0.0583 0.3990 0.030 Uiso 1 1 calc R . .
C9 C 0.4372(3) 0.1884(3) 0.4508(2) 0.0222(6) Uani 1 1 d . . .
C10 C 0.3480(2) 0.2542(2) 0.4249(2) 0.0201(5) Uani 1 1 d . . .
H10 H 0.3299 0.3119 0.4765 0.024 Uiso 1 1 calc R . .
C11 C 0.2833(2) 0.2365(2) 0.3220(2) 0.0204(5) Uani 1 1 d . . .
C12 C 0.0335(2) 0.1992(3) 0.3538(2) 0.0195(5) Uani 1 1 d . . .
C13 C -0.0297(3) 0.0846(3) 0.3123(2) 0.0223(6) Uani 1 1 d . . .
H13 H -0.0117 0.0582 0.2413 0.027 Uiso 1 1 calc R . .
C14 C -0.1187(3) 0.0090(3) 0.3741(2) 0.0250(6) Uani 1 1 d . . .
C15 C -0.1470(3) 0.0436(3) 0.4775(2) 0.0264(6) Uani 1 1 d . . .
H15 H -0.2090 -0.0088 0.5186 0.032 Uiso 1 1 calc R . .
C16 C -0.0833(3) 0.1561(3) 0.5204(2) 0.0238(6) Uani 1 1 d . . .
C17 C 0.0076(2) 0.2370(3) 0.4614(2) 0.0210(5) Uani 1 1 d . . .
C18 C 0.0804(2) 0.3590(3) 0.4959(2) 0.0198(5) Uani 1 1 d . . .
C19 C 0.0838(3) 0.4175(3) 0.5984(2) 0.0248(6) Uani 1 1 d . . .
H19 H 0.0363 0.3761 0.6564 0.030 Uiso 1 1 calc R . .
C20 C 0.1556(3) 0.5347(3) 0.6158(2) 0.0265(6) Uani 1 1 d . . .
H20 H 0.1560 0.5749 0.6850 0.032 Uiso 1 1 calc R . .
C21 C 0.2268(3) 0.5935(3) 0.5326(2) 0.0265(6) Uani 1 1 d . . .
H21 H 0.2769 0.6743 0.5437 0.032 Uiso 1 1 calc R . .
C22 C 0.2239(3) 0.5330(3) 0.4331(2) 0.0236(6) Uani 1 1 d . . .
H22 H 0.2739 0.5729 0.3759 0.028 Uiso 1 1 calc R . .
C23 C 0.1784(3) 0.5423(3) 0.1241(2) 0.0207(5) Uani 1 1 d . . .
C24 C 0.2160(3) 0.6334(3) 0.0472(2) 0.0248(6) Uani 1 1 d . . .
H24 H 0.1563 0.6712 0.0116 0.030 Uiso 1 1 calc R . .
C25 C 0.3396(3) 0.6679(3) 0.0232(2) 0.0260(6) Uani 1 1 d . . .
C26 C 0.4278(3) 0.6174(3) 0.0837(2) 0.0236(6) Uani 1 1 d . . .
C27 C 0.3829(2) 0.5252(3) 0.1615(2) 0.0212(5) Uani 1 1 d . . .
C28 C 0.4698(3) 0.4760(3) 0.2232(2) 0.0278(6) Uani 1 1 d . . .
H28 H 0.4412 0.4153 0.2766 0.033 Uiso 1 1 calc R . .
C29 C 0.5950(3) 0.5146(3) 0.2074(3) 0.0348(7) Uani 1 1 d . . .
H29 H 0.6524 0.4802 0.2499 0.042 Uiso 1 1 calc R . .
C30 C 0.6402(3) 0.6039(3) 0.1298(3) 0.0367(8) Uani 1 1 d . . .
H30 H 0.7276 0.6294 0.1194 0.044 Uiso 1 1 calc R . .
C31 C 0.5586(3) 0.6544(3) 0.0690(3) 0.0318(7) Uani 1 1 d . . .
H31 H 0.5896 0.7149 0.0162 0.038 Uiso 1 1 calc R . .
C32 C 0.0402(3) 0.5042(3) 0.1500(2) 0.0217(6) Uani 1 1 d . . .
C33 C 0.2957(3) 0.7844(3) -0.1285(3) 0.0406(8) Uani 1 1 d . . .
H33A H 0.2374 0.7110 -0.1587 0.061 Uiso 1 1 calc R . .
H33B H 0.3390 0.8321 -0.1886 0.061 Uiso 1 1 calc R . .
H33C H 0.2491 0.8351 -0.0879 0.061 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'
O O 0.0106 0.0060 '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'
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
C11 Ir1 C12 86.06(11) . . ?
C11 Ir1 N2 95.42(10) . . ?
C12 Ir1 N2 80.13(10) . . ?
C11 Ir1 N1 79.82(10) . . ?
C12 Ir1 N1 96.61(10) . . ?
N2 Ir1 N1 174.45(8) . . ?
C11 Ir1 O1 174.01(9) . . ?
C12 Ir1 O1 92.34(9) . . ?
N2 Ir1 O1 89.99(8) . . ?
N1 Ir1 O1 94.65(8) . . ?
C11 Ir1 N3 105.89(9) . . ?
C12 Ir1 N3 167.78(10) . . ?
N2 Ir1 N3 95.92(9) . . ?
N1 Ir1 N3 88.17(8) . . ?
O1 Ir1 N3 76.02(8) . . ?
C32 O1 Ir1 118.20(17) . . ?
C25 O3 C33 116.7(2) . . ?
C1 N1 C5 120.2(2) . . ?
C1 N1 Ir1 122.36(19) . . ?
C5 N1 Ir1 117.46(17) . . ?
C22 N2 C18 120.0(2) . . ?
C22 N2 Ir1 122.75(18) . . ?
C18 N2 Ir1 117.12(18) . . ?
C23 N3 C27 116.7(2) . . ?
C23 N3 Ir1 113.04(17) . . ?
C27 N3 Ir1 130.10(18) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 118.7(2) . . ?
N1 C5 C6 113.0(2) . . ?
C4 C5 C6 128.3(3) . . ?
C7 C6 C11 119.3(2) . . ?
C7 C6 C5 127.5(2) . . ?
C11 C6 C5 113.2(2) . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 Cl1 114.5(2) . . ?
C6 C7 Cl1 123.8(2) . . ?
C9 C8 C7 118.2(3) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 Cl2 119.1(2) . . ?
C8 C9 Cl2 118.7(2) . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 118.1(2) . . ?
C10 C11 Ir1 125.4(2) . . ?
C6 C11 Ir1 116.48(19) . . ?
C13 C12 C17 119.5(2) . . ?
C13 C12 Ir1 125.3(2) . . ?
C17 C12 Ir1 115.13(19) . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 Cl3 118.5(2) . . ?
C13 C14 Cl3 119.8(2) . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C17 122.2(3) . . ?
C15 C16 Cl4 113.7(2) . . ?
C17 C16 Cl4 124.0(2) . . ?
C16 C17 C12 117.7(3) . . ?
C16 C17 C18 128.0(2) . . ?
C12 C17 C18 114.3(2) . . ?
N2 C18 C19 118.8(3) . . ?
N2 C18 C17 113.1(2) . . ?
C19 C18 C17 128.1(2) . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 118.7(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
N2 C22 C21 122.2(3) . . ?
N2 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N3 C23 C24 124.7(3) . . ?
N3 C23 C32 116.4(2) . . ?
C24 C23 C32 118.9(2) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
O3 C25 C24 124.4(3) . . ?
O3 C25 C26 116.5(3) . . ?
C24 C25 C26 119.1(3) . . ?
C25 C26 C27 118.4(3) . . ?
C25 C26 C31 122.7(3) . . ?
C27 C26 C31 118.9(3) . . ?
N3 C27 C28 119.9(2) . . ?
N3 C27 C26 121.4(2) . . ?
C28 C27 C26 118.7(3) . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
O2 C32 O1 126.0(3) . . ?
O2 C32 C23 118.8(2) . . ?
O1 C32 C23 115.1(2) . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 C11 1.979(3) . ?
Ir1 C12 2.004(3) . ?
Ir1 N2 2.027(2) . ?
Ir1 N1 2.030(2) . ?
Ir1 O1 2.1343(19) . ?
Ir1 N3 2.208(2) . ?
Cl1 C7 1.752(3) . ?
Cl2 C9 1.745(3) . ?
Cl3 C14 1.743(3) . ?
Cl4 C16 1.754(3) . ?
O1 C32 1.283(3) . ?
O2 C32 1.225(3) . ?
O3 C25 1.348(3) . ?
O3 C33 1.428(4) . ?
N1 C1 1.354(3) . ?
N1 C5 1.358(4) . ?
N2 C22 1.348(4) . ?
N2 C18 1.375(3) . ?
N3 C23 1.333(3) . ?
N3 C27 1.396(3) . ?
C1 C2 1.363(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.482(4) . ?
C6 C7 1.398(4) . ?
C6 C11 1.421(4) . ?
C7 C8 1.389(4) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C10 C11 1.411(4) . ?
C10 H10 0.9500 . ?
C12 C13 1.393(4) . ?
C12 C17 1.427(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(4) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.407(4) . ?
C17 C18 1.465(4) . ?
C18 C19 1.398(4) . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 C32 1.523(4) . ?
C24 C25 1.365(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.414(4) . ?
C26 C27 1.419(4) . ?
C26 C31 1.419(4) . ?
C27 C28 1.403(4) . ?
C28 C29 1.364(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.361(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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
C12 Ir1 O1 C32 172.6(2) . . . . ?
N2 Ir1 O1 C32 92.4(2) . . . . ?
N1 Ir1 O1 C32 -90.6(2) . . . . ?
N3 Ir1 O1 C32 -3.66(19) . . . . ?
C11 Ir1 N1 C1 -176.7(2) . . . . ?
C12 Ir1 N1 C1 98.5(2) . . . . ?
O1 Ir1 N1 C1 5.6(2) . . . . ?
N3 Ir1 N1 C1 -70.2(2) . . . . ?
C11 Ir1 N1 C5 2.69(19) . . . . ?
C12 Ir1 N1 C5 -82.1(2) . . . . ?
O1 Ir1 N1 C5 -174.99(19) . . . . ?
N3 Ir1 N1 C5 109.19(19) . . . . ?
C11 Ir1 N2 C22 93.1(2) . . . . ?
C12 Ir1 N2 C22 178.1(2) . . . . ?
O1 Ir1 N2 C22 -89.5(2) . . . . ?
N3 Ir1 N2 C22 -13.5(2) . . . . ?
C11 Ir1 N2 C18 -82.93(19) . . . . ?
C12 Ir1 N2 C18 2.11(18) . . . . ?
O1 Ir1 N2 C18 94.49(18) . . . . ?
N3 Ir1 N2 C18 170.44(18) . . . . ?
C11 Ir1 N3 C23 170.49(19) . . . . ?
C12 Ir1 N3 C23 -21.8(5) . . . . ?
N2 Ir1 N3 C23 -92.14(19) . . . . ?
N1 Ir1 N3 C23 91.62(19) . . . . ?
O1 Ir1 N3 C23 -3.63(18) . . . . ?
C11 Ir1 N3 C27 -4.5(2) . . . . ?
C12 Ir1 N3 C27 163.2(4) . . . . ?
N2 Ir1 N3 C27 92.9(2) . . . . ?
N1 Ir1 N3 C27 -83.4(2) . . . . ?
O1 Ir1 N3 C27 -178.6(2) . . . . ?
C5 N1 C1 C2 0.2(4) . . . . ?
Ir1 N1 C1 C2 179.6(2) . . . . ?
N1 C1 C2 C3 1.0(5) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C1 N1 C5 C4 -1.6(4) . . . . ?
Ir1 N1 C5 C4 179.0(2) . . . . ?
C1 N1 C5 C6 177.0(2) . . . . ?
Ir1 N1 C5 C6 -2.3(3) . . . . ?
C3 C4 C5 N1 1.8(5) . . . . ?
C3 C4 C5 C6 -176.6(3) . . . . ?
N1 C5 C6 C7 -177.4(3) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
N1 C5 C6 C11 0.3(3) . . . . ?
C4 C5 C6 C11 178.8(3) . . . . ?
C11 C6 C7 C8 -0.6(4) . . . . ?
C5 C6 C7 C8 177.0(3) . . . . ?
C11 C6 C7 Cl1 179.0(2) . . . . ?
C5 C6 C7 Cl1 -3.4(4) . . . . ?
C6 C7 C8 C9 1.6(4) . . . . ?
Cl1 C7 C8 C9 -178.0(2) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C9 Cl2 177.7(2) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
Cl2 C9 C10 C11 -179.6(2) . . . . ?
C9 C10 C11 C6 2.2(4) . . . . ?
C9 C10 C11 Ir1 -179.1(2) . . . . ?
C7 C6 C11 C10 -1.3(4) . . . . ?
C5 C6 C11 C10 -179.2(2) . . . . ?
C7 C6 C11 Ir1 179.9(2) . . . . ?
C5 C6 C11 Ir1 1.9(3) . . . . ?
C12 Ir1 C11 C10 -83.8(2) . . . . ?
N2 Ir1 C11 C10 -4.1(2) . . . . ?
N1 Ir1 C11 C10 178.8(2) . . . . ?
N3 Ir1 C11 C10 93.7(2) . . . . ?
C12 Ir1 C11 C6 95.0(2) . . . . ?
N2 Ir1 C11 C6 174.7(2) . . . . ?
N1 Ir1 C11 C6 -2.5(2) . . . . ?
N3 Ir1 C11 C6 -87.6(2) . . . . ?
C11 Ir1 C12 C13 -86.4(2) . . . . ?
N2 Ir1 C12 C13 177.3(3) . . . . ?
N1 Ir1 C12 C13 -7.2(2) . . . . ?
O1 Ir1 C12 C13 87.8(2) . . . . ?
N3 Ir1 C12 C13 105.4(5) . . . . ?
C11 Ir1 C12 C17 97.1(2) . . . . ?
N2 Ir1 C12 C17 0.93(19) . . . . ?
N1 Ir1 C12 C17 176.40(19) . . . . ?
O1 Ir1 C12 C17 -88.6(2) . . . . ?
N3 Ir1 C12 C17 -71.0(5) . . . . ?
C17 C12 C13 C14 1.3(4) . . . . ?
Ir1 C12 C13 C14 -175.0(2) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C12 C13 C14 Cl3 -179.9(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
Cl3 C14 C15 C16 178.7(2) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C14 C15 C16 Cl4 -179.8(2) . . . . ?
C15 C16 C17 C12 -0.2(4) . . . . ?
Cl4 C16 C17 C12 -179.2(2) . . . . ?
C15 C16 C17 C18 179.0(3) . . . . ?
Cl4 C16 C17 C18 -0.1(4) . . . . ?
C13 C12 C17 C16 -1.0(4) . . . . ?
Ir1 C12 C17 C16 175.6(2) . . . . ?
C13 C12 C17 C18 179.8(2) . . . . ?
Ir1 C12 C17 C18 -3.6(3) . . . . ?
C22 N2 C18 C19 -0.8(4) . . . . ?
Ir1 N2 C18 C19 175.31(19) . . . . ?
C22 N2 C18 C17 179.3(2) . . . . ?
Ir1 N2 C18 C17 -4.6(3) . . . . ?
C16 C17 C18 N2 -173.9(3) . . . . ?
C12 C17 C18 N2 5.2(3) . . . . ?
C16 C17 C18 C19 6.2(5) . . . . ?
C12 C17 C18 C19 -174.6(3) . . . . ?
N2 C18 C19 C20 1.9(4) . . . . ?
C17 C18 C19 C20 -178.3(3) . . . . ?
C18 C19 C20 C21 -1.6(4) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C18 N2 C22 C21 -0.6(4) . . . . ?
Ir1 N2 C22 C21 -176.5(2) . . . . ?
C20 C21 C22 N2 0.9(4) . . . . ?
C27 N3 C23 C24 5.5(4) . . . . ?
Ir1 N3 C23 C24 -170.2(2) . . . . ?
C27 N3 C23 C32 -174.9(2) . . . . ?
Ir1 N3 C23 C32 9.4(3) . . . . ?
N3 C23 C24 C25 -0.2(4) . . . . ?
C32 C23 C24 C25 -179.8(3) . . . . ?
C33 O3 C25 C24 -9.0(4) . . . . ?
C33 O3 C25 C26 170.6(3) . . . . ?
C23 C24 C25 O3 174.5(3) . . . . ?
C23 C24 C25 C26 -5.1(4) . . . . ?
O3 C25 C26 C27 -174.7(3) . . . . ?
C24 C25 C26 C27 4.9(4) . . . . ?
O3 C25 C26 C31 4.6(4) . . . . ?
C24 C25 C26 C31 -175.8(3) . . . . ?
C23 N3 C27 C28 173.9(3) . . . . ?
Ir1 N3 C27 C28 -11.3(4) . . . . ?
C23 N3 C27 C26 -5.5(4) . . . . ?
Ir1 N3 C27 C26 169.3(2) . . . . ?
C25 C26 C27 N3 0.5(4) . . . . ?
C31 C26 C27 N3 -178.9(3) . . . . ?
C25 C26 C27 C28 -179.0(3) . . . . ?
C31 C26 C27 C28 1.7(4) . . . . ?
N3 C27 C28 C29 179.4(3) . . . . ?
C26 C27 C28 C29 -1.2(5) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
C29 C30 C31 C26 0.1(5) . . . . ?
C25 C26 C31 C30 179.5(3) . . . . ?
C27 C26 C31 C30 -1.2(5) . . . . ?
Ir1 O1 C32 O2 -170.6(2) . . . . ?
Ir1 O1 C32 C23 9.5(3) . . . . ?
N3 C23 C32 O2 167.3(3) . . . . ?
C24 C23 C32 O2 -13.1(4) . . . . ?
N3 C23 C32 O1 -12.8(4) . . . . ?
C24 C23 C32 O1 166.8(3) . . . . ?
