#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015994.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_7015994
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         'C34 H31 F4 Ir N6 O2, C H4 O'
_chemical_formula_sum            'C35 H35 F4 Ir N6 O3'
_chemical_formula_weight         855.89
_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                108.231(7)
_cell_angle_beta                 93.780(7)
_cell_angle_gamma                107.916(7)
_cell_formula_units_Z            2
_cell_length_a                   9.4762(8)
_cell_length_b                   13.8917(9)
_cell_length_c                   15.4205(14)
_cell_measurement_reflns_used    2908
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.9760
_cell_measurement_theta_min      2.8988
_cell_volume                     1804.8(3)
_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_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.1807
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9199
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    3.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97653
_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    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                3034
_reflns_number_total             4465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01697g.txt
_cod_data_source_block           n977
_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               7015994
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 0.45926(7) 0.29655(5) 0.19922(5) 0.0219(2) Uani 1 1 d . . .
F1 F -0.1351(7) 0.0960(6) 0.0860(6) 0.042(2) Uani 1 1 d . . .
F2 F 0.0305(9) 0.1844(7) 0.4065(7) 0.063(3) Uani 1 1 d . . .
F3 F 0.3752(8) -0.1337(5) 0.0530(5) 0.039(2) Uani 1 1 d . . .
F4 F 0.6284(8) 0.0549(5) 0.3634(5) 0.035(2) Uani 1 1 d . . .
O1 O 0.4658(9) 0.4609(6) 0.2200(6) 0.025(2) Uani 1 1 d U . .
O2 O 0.6148(10) 0.6230(7) 0.2192(7) 0.045(3) Uani 1 1 d U . .
N1 N 0.3327(11) 0.2446(7) 0.0710(8) 0.021(2) Uani 1 1 d U . .
N2 N 0.0538(11) 0.1320(8) -0.1934(9) 0.030(2) Uani 1 1 d U . .
N3 N 0.5771(11) 0.3406(8) 0.3283(8) 0.026(2) Uani 1 1 d U . .
N4 N 0.8801(14) 0.4257(9) 0.5780(9) 0.048(3) Uani 1 1 d U . .
N5 N 0.6720(11) 0.3689(8) 0.1602(8) 0.023(2) Uani 1 1 d U . .
N6 N 1.0908(11) 0.5446(8) 0.1112(8) 0.032(2) Uani 1 1 d U . .
C1 C 0.3902(13) 0.2582(9) -0.0068(10) 0.023(2) Uani 1 1 d U . .
H1 H 0.4956 0.2937 0.0000 0.028 Uiso 1 1 calc R . .
C2 C 0.3016(13) 0.2226(9) -0.0942(10) 0.023(2) Uani 1 1 d U . .
H2 H 0.3475 0.2342 -0.1447 0.028 Uiso 1 1 calc R . .
C3 C 0.1443(14) 0.1695(10) -0.1084(10) 0.024(2) Uani 1 1 d U . .
C4 C 0.0856(13) 0.1557(9) -0.0287(9) 0.023(2) Uani 1 1 d U . .
H4 H -0.0190 0.1179 -0.0350 0.028 Uiso 1 1 calc R . .
C5 C 0.1766(13) 0.1960(9) 0.0577(10) 0.022(2) Uani 1 1 d U . .
C6 C 0.1317(13) 0.1909(9) 0.1469(10) 0.022(2) Uani 1 1 d U . .
C7 C -0.0181(14) 0.1412(10) 0.1604(11) 0.028(2) Uani 1 1 d U . .
C8 C -0.0550(15) 0.1386(10) 0.2445(10) 0.030(2) Uani 1 1 d U . .
H8 H -0.1556 0.1044 0.2505 0.037 Uiso 1 1 calc R . .
C9 C 0.0641(16) 0.1892(11) 0.3215(11) 0.035(3) Uani 1 1 d U . .
C10 C 0.2138(14) 0.2325(10) 0.3139(10) 0.031(2) Uani 1 1 d U . .
H10 H 0.2909 0.2592 0.3669 0.037 Uiso 1 1 calc R . .
C11 C 0.2513(14) 0.2370(9) 0.2302(10) 0.022(2) Uani 1 1 d U . .
C12 C 0.4775(13) 0.1508(10) 0.1903(10) 0.024(2) Uani 1 1 d U . .
C13 C 0.4216(13) 0.0527(10) 0.1136(10) 0.023(2) Uani 1 1 d U . .
H13 H 0.3747 0.0490 0.0557 0.027 Uiso 1 1 calc R . .
C14 C 0.4381(13) -0.0366(11) 0.1266(10) 0.024(2) Uani 1 1 d U . .
C15 C 0.5027(13) -0.0404(11) 0.2080(10) 0.025(2) Uani 1 1 d U . .
H15 H 0.5071 -0.1057 0.2134 0.030 Uiso 1 1 calc R . .
C16 C 0.5607(13) 0.0576(11) 0.2814(10) 0.027(2) Uani 1 1 d U . .
C17 C 0.5564(13) 0.1551(10) 0.2747(10) 0.026(2) Uani 1 1 d U . .
C18 C 0.6194(13) 0.2606(10) 0.3513(10) 0.026(2) Uani 1 1 d U . .
C19 C 0.7154(14) 0.2862(10) 0.4337(10) 0.036(2) Uani 1 1 d U . .
H19 H 0.7419 0.2309 0.4468 0.043 Uiso 1 1 calc R . .
C20 C 0.7749(16) 0.3942(11) 0.4990(11) 0.041(2) Uani 1 1 d U . .
C21 C 0.7177(15) 0.4748(11) 0.4798(11) 0.037(3) Uani 1 1 d U . .
H21 H 0.7440 0.5457 0.5239 0.045 Uiso 1 1 calc R . .
C22 C 0.6251(14) 0.4436(10) 0.3959(10) 0.030(3) Uani 1 1 d U . .
H22 H 0.5914 0.4963 0.3831 0.036 Uiso 1 1 calc R . .
C23 C -0.1088(13) 0.0748(10) -0.2070(10) 0.037(3) Uani 1 1 d U . .
H23A H -0.1265 0.0064 -0.1965 0.055 Uiso 1 1 calc R . .
H23B H -0.1552 0.0603 -0.2706 0.055 Uiso 1 1 calc R . .
H23C H -0.1534 0.1196 -0.1631 0.055 Uiso 1 1 calc R . .
C24 C 0.1170(14) 0.1287(11) -0.2778(10) 0.042(4) Uani 1 1 d U . .
H24A H 0.1697 0.2025 -0.2752 0.064 Uiso 1 1 calc R . .
H24B H 0.0354 0.0917 -0.3320 0.064 Uiso 1 1 calc R . .
H24C H 0.1880 0.0895 -0.2829 0.064 Uiso 1 1 calc R . .
C25 C 0.9240(17) 0.3438(11) 0.6017(11) 0.058(4) Uani 1 1 d U . .
H25A H 0.8390 0.2979 0.6200 0.087 Uiso 1 1 calc R . .
H25B H 1.0098 0.3792 0.6534 0.087 Uiso 1 1 calc R . .
H25C H 0.9528 0.2993 0.5477 0.087 Uiso 1 1 calc R . .
C26 C 0.9310(18) 0.5349(11) 0.6455(11) 0.059(4) Uani 1 1 d U . .
H26A H 0.9492 0.5868 0.6129 0.089 Uiso 1 1 calc R . .
H26B H 1.0247 0.5482 0.6856 0.089 Uiso 1 1 calc R . .
H26C H 0.8536 0.5435 0.6833 0.089 Uiso 1 1 calc R . .
C27 C 0.7762(14) 0.3242(10) 0.1327(9) 0.028(2) Uani 1 1 d U . .
H27 H 0.7527 0.2500 0.1244 0.033 Uiso 1 1 calc R . .
C28 C 0.9156(13) 0.3776(9) 0.1151(9) 0.025(2) Uani 1 1 d U . .
H28 H 0.9835 0.3407 0.0950 0.029 Uiso 1 1 calc R . .
C29 C 0.9528(14) 0.4877(10) 0.1281(10) 0.026(2) Uani 1 1 d U . .
C30 C 0.8405(13) 0.5352(10) 0.1563(9) 0.025(2) Uani 1 1 d U . .
H30 H 0.8588 0.6085 0.1628 0.029 Uiso 1 1 calc R . .
C31 C 0.7049(13) 0.4752(10) 0.1743(10) 0.025(2) Uani 1 1 d U . .
C32 C 0.5881(14) 0.5248(10) 0.2055(10) 0.026(2) Uani 1 1 d U . .
C33 C 1.2079(13) 0.4960(10) 0.0917(10) 0.038(4) Uani 1 1 d U . .
H33A H 1.2317 0.4722 0.1426 0.057 Uiso 1 1 calc R . .
H33B H 1.2988 0.5496 0.0860 0.057 Uiso 1 1 calc R . .
H33C H 1.1713 0.4338 0.0336 0.057 Uiso 1 1 calc R . .
C34 C 1.1361(15) 0.6651(10) 0.1325(11) 0.043(4) Uani 1 1 d U . .
H34A H 1.0619 0.6798 0.0960 0.064 Uiso 1 1 calc R . .
H34B H 1.2356 0.6921 0.1165 0.064 Uiso 1 1 calc R . .
H34C H 1.1402 0.7015 0.1988 0.064 Uiso 1 1 calc R . .
O3 O 0.4497(13) 0.7491(10) 0.2979(10) 0.093(4) Uani 1 1 d U . .
H3 H 0.4674 0.6924 0.2711 0.140 Uiso 1 1 calc R . .
C35 C 0.518(2) 0.7915(18) 0.3914(16) 0.109(6) Uani 1 1 d U . .
H35A H 0.6272 0.8237 0.3967 0.163 Uiso 1 1 calc R . .
H35B H 0.4957 0.7336 0.4173 0.163 Uiso 1 1 calc R . .
H35C H 0.4785 0.8470 0.4256 0.163 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'
F F 0.0171 0.0103 '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
N3 Ir1 N1 176.6(5) . . ?
N3 Ir1 C11 96.3(5) . . ?
N1 Ir1 C11 81.0(5) . . ?
N3 Ir1 C12 81.4(5) . . ?
N1 Ir1 C12 96.3(5) . . ?
C11 Ir1 C12 85.5(5) . . ?
N3 Ir1 N5 87.2(4) . . ?
N1 Ir1 N5 95.6(4) . . ?
C11 Ir1 N5 174.5(5) . . ?
C12 Ir1 N5 99.2(4) . . ?
N3 Ir1 O1 92.7(4) . . ?
N1 Ir1 O1 89.8(3) . . ?
C11 Ir1 O1 98.7(4) . . ?
C12 Ir1 O1 173.1(5) . . ?
N5 Ir1 O1 76.9(3) . . ?
C32 O1 Ir1 115.9(7) . . ?
C1 N1 C5 115.6(11) . . ?
C1 N1 Ir1 124.3(8) . . ?
C5 N1 Ir1 120.0(9) . . ?
C3 N2 C24 121.6(11) . . ?
C3 N2 C23 121.6(12) . . ?
C24 N2 C23 115.9(11) . . ?
C22 N3 C18 116.8(11) . . ?
C22 N3 Ir1 125.9(8) . . ?
C18 N3 Ir1 117.4(8) . . ?
C20 N4 C26 121.7(12) . . ?
C20 N4 C25 119.1(12) . . ?
C26 N4 C25 118.5(12) . . ?
C27 N5 C31 118.1(11) . . ?
C27 N5 Ir1 128.4(8) . . ?
C31 N5 Ir1 113.3(8) . . ?
C29 N6 C33 121.2(10) . . ?
C29 N6 C34 120.1(10) . . ?
C33 N6 C34 117.4(10) . . ?
N1 C1 C2 123.6(11) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 120.7(13) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
N2 C3 C2 122.4(13) . . ?
N2 C3 C4 121.9(12) . . ?
C2 C3 C4 115.7(12) . . ?
C5 C4 C3 121.8(12) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 N1 122.4(13) . . ?
C4 C5 C6 128.1(11) . . ?
N1 C5 C6 109.5(11) . . ?
C7 C6 C11 115.7(13) . . ?
C7 C6 C5 126.1(12) . . ?
C11 C6 C5 118.1(11) . . ?
C8 C7 F1 116.6(12) . . ?
C8 C7 C6 124.3(14) . . ?
F1 C7 C6 119.1(13) . . ?
C7 C8 C9 116.6(13) . . ?
C7 C8 H8 121.7 . . ?
C9 C8 H8 121.7 . . ?
F2 C9 C10 118.9(13) . . ?
F2 C9 C8 117.6(13) . . ?
C10 C9 C8 123.1(15) . . ?
C11 C10 C9 120.4(14) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 119.7(12) . . ?
C10 C11 Ir1 128.8(10) . . ?
C6 C11 Ir1 111.4(10) . . ?
C13 C12 C17 120.1(12) . . ?
C13 C12 Ir1 127.7(10) . . ?
C17 C12 Ir1 112.2(10) . . ?
C14 C13 C12 117.0(13) . . ?
C14 C13 H13 121.5 . . ?
C12 C13 H13 121.5 . . ?
C13 C14 C15 126.2(14) . . ?
C13 C14 F3 116.7(12) . . ?
C15 C14 F3 117.0(12) . . ?
C14 C15 C16 115.7(13) . . ?
C14 C15 H15 122.2 . . ?
C16 C15 H15 122.2 . . ?
C15 C16 F4 116.1(12) . . ?
C15 C16 C17 123.1(13) . . ?
F4 C16 C17 120.8(12) . . ?
C16 C17 C12 117.7(12) . . ?
C16 C17 C18 124.1(13) . . ?
C12 C17 C18 118.1(12) . . ?
C19 C18 N3 121.5(12) . . ?
C19 C18 C17 127.7(12) . . ?
N3 C18 C17 110.7(12) . . ?
C18 C19 C20 121.2(13) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
N4 C20 C19 123.5(13) . . ?
N4 C20 C21 119.4(13) . . ?
C19 C20 C21 117.1(13) . . ?
C22 C21 C20 117.8(13) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C21 C22 N3 125.1(12) . . ?
C21 C22 H22 117.5 . . ?
N3 C22 H22 117.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 125.5(11) . . ?
N5 C27 H27 117.3 . . ?
C28 C27 H27 117.3 . . ?
C27 C28 C29 118.0(12) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
N6 C29 C28 120.1(11) . . ?
N6 C29 C30 123.3(11) . . ?
C28 C29 C30 116.6(12) . . ?
C31 C30 C29 121.1(11) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
N5 C31 C30 120.7(11) . . ?
N5 C31 C32 117.8(11) . . ?
C30 C31 C32 121.4(11) . . ?
O2 C32 O1 124.5(12) . . ?
O2 C32 C31 119.5(12) . . ?
O1 C32 C31 115.9(10) . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 O3 H3 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 N3 2.027(11) . ?
Ir1 N1 2.032(11) . ?
Ir1 C11 2.041(13) . ?
Ir1 C12 2.048(13) . ?
Ir1 N5 2.174(10) . ?
Ir1 O1 2.184(7) . ?
F1 C7 1.376(14) . ?
F2 C9 1.387(16) . ?
F3 C14 1.386(14) . ?
F4 C16 1.395(14) . ?
O1 C32 1.306(14) . ?
O2 C32 1.252(13) . ?
N1 C1 1.392(16) . ?
N1 C5 1.395(14) . ?
N2 C3 1.369(16) . ?
N2 C24 1.462(17) . ?
N2 C23 1.466(14) . ?
N3 C22 1.394(16) . ?
N3 C18 1.423(14) . ?
N4 C20 1.381(16) . ?
N4 C26 1.453(16) . ?
N4 C25 1.461(16) . ?
N5 C27 1.344(14) . ?
N5 C31 1.354(14) . ?
N6 C29 1.393(15) . ?
N6 C33 1.469(14) . ?
N6 C34 1.513(15) . ?
C1 C2 1.395(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(17) . ?
C4 C5 1.385(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.482(18) . ?
C6 C7 1.436(17) . ?
C6 C11 1.480(16) . ?
C7 C8 1.373(18) . ?
C8 C9 1.411(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(18) . ?
C10 C11 1.376(18) . ?
C10 H10 0.9500 . ?
C12 C13 1.414(17) . ?
C12 C17 1.432(18) . ?
C13 C14 1.370(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(17) . ?
C15 C16 1.389(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(17) . ?
C17 C18 1.478(17) . ?
C18 C19 1.390(17) . ?
C19 C20 1.429(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.483(18) . ?
C21 C22 1.377(17) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.392(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.439(16) . ?
C30 C31 1.398(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.505(16) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O3 C35 1.40(2) . ?
O3 H3 0.8400 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.84 2.00 2.756(16) 149 .
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
N3 Ir1 O1 C32 83.3(10) . . . . ?
N1 Ir1 O1 C32 -99.1(10) . . . . ?
C11 Ir1 O1 C32 -179.9(10) . . . . ?
N5 Ir1 O1 C32 -3.2(9) . . . . ?
C11 Ir1 N1 C1 177.0(10) . . . . ?
C12 Ir1 N1 C1 -98.7(10) . . . . ?
N5 Ir1 N1 C1 1.3(9) . . . . ?
O1 Ir1 N1 C1 78.1(9) . . . . ?
C11 Ir1 N1 C5 0.0(8) . . . . ?
C12 Ir1 N1 C5 84.4(9) . . . . ?
N5 Ir1 N1 C5 -175.6(8) . . . . ?
O1 Ir1 N1 C5 -98.9(8) . . . . ?
C11 Ir1 N3 C22 -96.0(11) . . . . ?
C12 Ir1 N3 C22 179.5(11) . . . . ?
N5 Ir1 N3 C22 79.7(11) . . . . ?
O1 Ir1 N3 C22 3.1(11) . . . . ?
C11 Ir1 N3 C18 86.3(10) . . . . ?
C12 Ir1 N3 C18 1.9(10) . . . . ?
N5 Ir1 N3 C18 -97.9(9) . . . . ?
O1 Ir1 N3 C18 -174.6(9) . . . . ?
N3 Ir1 N5 C27 84.9(11) . . . . ?
N1 Ir1 N5 C27 -93.3(11) . . . . ?
C12 Ir1 N5 C27 4.0(12) . . . . ?
O1 Ir1 N5 C27 178.3(12) . . . . ?
N3 Ir1 N5 C31 -88.9(9) . . . . ?
N1 Ir1 N5 C31 92.9(9) . . . . ?
C12 Ir1 N5 C31 -169.8(9) . . . . ?
O1 Ir1 N5 C31 4.4(9) . . . . ?
C5 N1 C1 C2 -2.5(17) . . . . ?
Ir1 N1 C1 C2 -179.6(8) . . . . ?
N1 C1 C2 C3 0.0(18) . . . . ?
C24 N2 C3 C2 10.2(19) . . . . ?
C23 N2 C3 C2 178.6(11) . . . . ?
C24 N2 C3 C4 -168.8(11) . . . . ?
C23 N2 C3 C4 -0.4(18) . . . . ?
C1 C2 C3 N2 -179.1(11) . . . . ?
C1 C2 C3 C4 0.0(17) . . . . ?
N2 C3 C4 C5 -178.4(11) . . . . ?
C2 C3 C4 C5 2.5(17) . . . . ?
C3 C4 C5 N1 -5.3(18) . . . . ?
C3 C4 C5 C6 178.2(11) . . . . ?
C1 N1 C5 C4 5.1(16) . . . . ?
Ir1 N1 C5 C4 -177.7(8) . . . . ?
C1 N1 C5 C6 -177.8(9) . . . . ?
Ir1 N1 C5 C6 -0.6(13) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
N1 C5 C6 C7 -176.4(11) . . . . ?
C4 C5 C6 C11 178.0(11) . . . . ?
N1 C5 C6 C11 1.1(15) . . . . ?
C11 C6 C7 C8 2.7(19) . . . . ?
C5 C6 C7 C8 -179.8(12) . . . . ?
C11 C6 C7 F1 -179.6(9) . . . . ?
C5 C6 C7 F1 -2.1(19) . . . . ?
F1 C7 C8 C9 -177.3(10) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 F2 -177.8(11) . . . . ?
C7 C8 C9 C10 -5(2) . . . . ?
F2 C9 C10 C11 179.0(11) . . . . ?
C8 C9 C10 C11 6(2) . . . . ?
C9 C10 C11 C6 -2.8(19) . . . . ?
C9 C10 C11 Ir1 179.5(9) . . . . ?
C7 C6 C11 C10 -1.5(17) . . . . ?
C5 C6 C11 C10 -179.3(11) . . . . ?
C7 C6 C11 Ir1 176.6(8) . . . . ?
C5 C6 C11 Ir1 -1.2(13) . . . . ?
N3 Ir1 C11 C10 0.5(12) . . . . ?
N1 Ir1 C11 C10 178.5(12) . . . . ?
C12 Ir1 C11 C10 81.4(12) . . . . ?
O1 Ir1 C11 C10 -93.2(12) . . . . ?
N3 Ir1 C11 C6 -177.3(8) . . . . ?
N1 Ir1 C11 C6 0.6(8) . . . . ?
C12 Ir1 C11 C6 -96.5(9) . . . . ?
O1 Ir1 C11 C6 89.0(8) . . . . ?
N3 Ir1 C12 C13 -179.7(12) . . . . ?
N1 Ir1 C12 C13 2.9(12) . . . . ?
C11 Ir1 C12 C13 83.3(12) . . . . ?
N5 Ir1 C12 C13 -93.9(11) . . . . ?
N3 Ir1 C12 C17 0.9(9) . . . . ?
N1 Ir1 C12 C17 -176.5(9) . . . . ?
C11 Ir1 C12 C17 -96.1(10) . . . . ?
N5 Ir1 C12 C17 86.7(10) . . . . ?
C17 C12 C13 C14 4.1(18) . . . . ?
Ir1 C12 C13 C14 -175.2(10) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C12 C13 C14 F3 176.3(10) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
F3 C14 C15 C16 -178.1(10) . . . . ?
C14 C15 C16 F4 -178.9(11) . . . . ?
C14 C15 C16 C17 -0.5(19) . . . . ?
C15 C16 C17 C12 5(2) . . . . ?
F4 C16 C17 C12 -176.5(11) . . . . ?
C15 C16 C17 C18 -179.0(12) . . . . ?
F4 C16 C17 C18 -1(2) . . . . ?
C13 C12 C17 C16 -7.0(19) . . . . ?
Ir1 C12 C17 C16 172.5(10) . . . . ?
C13 C12 C17 C18 177.0(11) . . . . ?
Ir1 C12 C17 C18 -3.6(15) . . . . ?
C22 N3 C18 C19 -5.7(19) . . . . ?
Ir1 N3 C18 C19 172.2(10) . . . . ?
C22 N3 C18 C17 178.1(11) . . . . ?
Ir1 N3 C18 C17 -4.1(14) . . . . ?
C16 C17 C18 C19 13(2) . . . . ?
C12 C17 C18 C19 -171.0(13) . . . . ?
C16 C17 C18 N3 -170.8(12) . . . . ?
C12 C17 C18 N3 5.0(17) . . . . ?
N3 C18 C19 C20 0(2) . . . . ?
C17 C18 C19 C20 175.9(13) . . . . ?
C26 N4 C20 C19 -176.3(15) . . . . ?
C25 N4 C20 C19 -6(2) . . . . ?
C26 N4 C20 C21 3(2) . . . . ?
C25 N4 C20 C21 173.5(14) . . . . ?
C18 C19 C20 N4 -174.5(14) . . . . ?
C18 C19 C20 C21 6(2) . . . . ?
N4 C20 C21 C22 173.3(14) . . . . ?
C19 C20 C21 C22 -7(2) . . . . ?
C20 C21 C22 N3 2(2) . . . . ?
C18 N3 C22 C21 4(2) . . . . ?
Ir1 N3 C22 C21 -173.2(11) . . . . ?
C31 N5 C27 C28 -1(2) . . . . ?
Ir1 N5 C27 C28 -175.0(10) . . . . ?
N5 C27 C28 C29 1(2) . . . . ?
C33 N6 C29 C28 -8(2) . . . . ?
C34 N6 C29 C28 -175.1(12) . . . . ?
C33 N6 C29 C30 173.8(12) . . . . ?
C34 N6 C29 C30 7(2) . . . . ?
C27 C28 C29 N6 -179.8(12) . . . . ?
C27 C28 C29 C30 -1.6(19) . . . . ?
N6 C29 C30 C31 -178.7(13) . . . . ?
C28 C29 C30 C31 3(2) . . . . ?
C27 N5 C31 C30 2.9(19) . . . . ?
Ir1 N5 C31 C30 177.4(10) . . . . ?
C27 N5 C31 C32 -179.7(12) . . . . ?
Ir1 N5 C31 C32 -5.2(15) . . . . ?
C29 C30 C31 N5 -4(2) . . . . ?
C29 C30 C31 C32 178.8(12) . . . . ?
Ir1 O1 C32 O2 -175.7(11) . . . . ?
Ir1 O1 C32 C31 1.5(15) . . . . ?
N5 C31 C32 O2 179.9(13) . . . . ?
C30 C31 C32 O2 -3(2) . . . . ?
N5 C31 C32 O1 2.6(19) . . . . ?
C30 C31 C32 O1 179.9(12) . . . . ?
