#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:24:05 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288747 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570301.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_1570301
loop_
_publ_author_name
'Pander, Piotr'
'Zaytsev, Andrey V.'
'Sil, Amit'
'Baryshnikov, Glib V.'
'Siddique, Farhan'
'Williams, J. A. Gareth'
'Dias, Fernando B.'
'Kozhevnikov, Valery N.'
_publ_section_title
;
 Thermally activated delayed fluorescence in a deep red dinuclear
 iridium(iii) complex: a hidden mechanism for short luminescence
 lifetimes.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              13934
_journal_page_last               13943
_journal_paper_doi               10.1039/d3sc04450e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C64 H50 Ir2 N6 O2'
_chemical_formula_sum            'C64 H50 Ir2 N6 O2'
_chemical_formula_weight         1319.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-04-20
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-08-14 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.1202(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.2193(13)
_cell_length_b                   12.6557(5)
_cell_length_c                   14.4652(6)
_cell_measurement_reflns_used    7507
_cell_measurement_temperature    130.0
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.65
_cell_volume                     5008.9(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      130.0
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scans'
_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  0.1281
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52134
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.140
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.362
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0828 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.8937.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       plate
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.006
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.207
_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     337
_refine_ls_number_reflns         6047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0181P)²+38.5165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4254
_reflns_number_total             6047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04450e2.cif
_cod_data_source_block           1_21srv206
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570301.cif.
;
_cod_database_code               1570301
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.794
_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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C29(H29), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.39592(2) 0.35620(2) 0.58357(2) 0.01473(7) Uani 1 1 d . . . . .
O1 O 0.39062(15) 0.4893(3) 0.4872(3) 0.0182(9) Uani 1 1 d . . . . .
N1 N 0.45784(16) 0.4475(4) 0.6902(4) 0.0153(11) Uani 1 1 d . . . . .
N2 N 0.34396(17) 0.4204(4) 0.6219(4) 0.0162(11) Uani 1 1 d . . . . .
N3 N 0.44390(17) 0.2822(4) 0.5416(4) 0.0178(11) Uani 1 1 d . . . . .
C1 C 0.500000 0.4000(7) 0.750000 0.0167(18) Uani 1 2 d S T P . .
H1 H 0.500000 0.324957 0.750001 0.020 Uiso 1 2 calc R U P . .
C2 C 0.4574(2) 0.5546(5) 0.6893(4) 0.0181(13) Uani 1 1 d . . . . .
C3 C 0.500000 0.6075(7) 0.750000 0.0172(19) Uani 1 2 d S T P . .
H3 H 0.500000 0.682536 0.750002 0.021 Uiso 1 2 calc R U P . .
C4 C 0.4142(2) 0.6157(5) 0.6226(5) 0.0177(14) Uani 1 1 d . . . . .
C5 C 0.3837(2) 0.5797(5) 0.5236(5) 0.0163(13) Uani 1 1 d . . . . .
C6 C 0.3456(2) 0.6465(5) 0.4602(5) 0.0238(13) Uani 1 1 d . . . . .
H6 H 0.325532 0.625357 0.392145 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3368(2) 0.7415(5) 0.4950(5) 0.0279(16) Uani 1 1 d . . . . .
H7 H 0.309774 0.783380 0.452204 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3675(2) 0.7773(5) 0.5930(5) 0.0222(14) Uani 1 1 d . . . . .
H8 H 0.362079 0.844375 0.615880 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4054(2) 0.7150(5) 0.6558(5) 0.0240(15) Uani 1 1 d . . . . .
H9 H 0.426045 0.738997 0.722595 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3521(2) 0.4730(5) 0.7082(5) 0.0194(14) Uani 1 1 d . . . . .
H10 H 0.384496 0.476136 0.760298 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3158(2) 0.5224(5) 0.7246(5) 0.0228(15) Uani 1 1 d . . . . .
H11 H 0.323102 0.560028 0.786188 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2676(3) 0.5168(6) 0.6493(5) 0.0290(17) Uani 1 1 d . . . . .
H12 H 0.241816 0.551562 0.658228 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2585(2) 0.4597(5) 0.5620(5) 0.0245(15) Uani 1 1 d . . . . .
H13 H 0.226018 0.453615 0.510809 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2963(2) 0.4111(5) 0.5482(5) 0.0173(13) Uani 1 1 d . . . . .
C15 C 0.2922(2) 0.3438(5) 0.4635(4) 0.0167(13) Uani 1 1 d . . . . .
C16 C 0.3356(2) 0.3001(5) 0.4677(4) 0.0160(13) Uani 1 1 d . . . . .
C17 C 0.3330(2) 0.2351(5) 0.3873(5) 0.0208(14) Uani 1 1 d . . . . .
H17 H 0.362122 0.202970 0.390794 0.025 Uiso 1 1 calc R U . . .
C18 C 0.2895(2) 0.2160(5) 0.3028(5) 0.0216(14) Uani 1 1 d . . . . .
C19 C 0.2466(2) 0.2620(5) 0.2995(5) 0.0210(14) Uani 1 1 d . . . . .
H19 H 0.216387 0.249921 0.242208 0.025 Uiso 1 1 calc R U . . .
C20 C 0.2479(2) 0.3246(5) 0.3784(5) 0.0206(14) Uani 1 1 d . . . . .
H20 H 0.218580 0.354942 0.375225 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2878(2) 0.1518(6) 0.2145(5) 0.0305(16) Uani 1 1 d . . . . .
H21A H 0.320987 0.129513 0.227369 0.046 Uiso 1 1 calc R U . . .
H21B H 0.274070 0.194533 0.152176 0.046 Uiso 1 1 calc R U . . .
H21C H 0.267323 0.089327 0.206230 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4660(2) 0.3288(5) 0.4891(5) 0.0229(15) Uani 1 1 d . . . . .
H22 H 0.457972 0.399659 0.466702 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5002(2) 0.2757(6) 0.4670(5) 0.0249(15) Uani 1 1 d . . . . .
H23 H 0.516822 0.310739 0.432812 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5100(3) 0.1718(6) 0.4949(6) 0.0337(18) Uani 1 1 d . . . . .
H24 H 0.531864 0.132886 0.476269 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4882(2) 0.1246(5) 0.5499(5) 0.0260(16) Uani 1 1 d . . . . .
H25 H 0.495734 0.053260 0.571318 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4549(2) 0.1803(5) 0.5745(5) 0.0190(14) Uani 1 1 d . . . . .
C27 C 0.4319(2) 0.1436(6) 0.6388(4) 0.0175(12) Uani 1 1 d . . . . .
C28 C 0.4041(2) 0.2218(5) 0.6615(4) 0.0176(13) Uani 1 1 d . . . . .
C29 C 0.3852(2) 0.1935(5) 0.7311(5) 0.0196(14) Uani 1 1 d . . . . .
H29 H 0.367182 0.244706 0.748929 0.024 Uiso 1 1 calc R U . . .
C30 C 0.3916(2) 0.0928(5) 0.7758(5) 0.0220(15) Uani 1 1 d . . . . .
C31 C 0.4169(2) 0.0178(5) 0.7461(5) 0.0241(15) Uani 1 1 d . . . . .
H31 H 0.420187 -0.051966 0.772388 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4373(2) 0.0422(5) 0.6800(5) 0.0246(15) Uani 1 1 d . . . . .
H32 H 0.455022 -0.009862 0.662371 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3714(3) 0.0670(6) 0.8512(5) 0.0299(16) Uani 1 1 d . . . . .
H33A H 0.377610 0.125900 0.899115 0.045 Uiso 1 1 calc R U . . .
H33B H 0.387181 0.002985 0.888967 0.045 Uiso 1 1 calc R U . . .
H33C H 0.336080 0.055097 0.815043 0.045 Uiso 1 1 calc R U . . .
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'
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'
O O 0.0106 0.0060 '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
O1 Ir1 N1 81.31(17) . . ?
N2 Ir1 O1 90.61(18) . . ?
N2 Ir1 N1 97.17(19) . . ?
N3 Ir1 O1 91.93(18) . . ?
N3 Ir1 N1 87.04(19) . . ?
N3 Ir1 N2 175.4(2) . . ?
C16 Ir1 O1 86.8(2) . . ?
C16 Ir1 N1 167.9(2) . . ?
C16 Ir1 N2 80.6(2) . . ?
C16 Ir1 N3 95.7(2) . . ?
C28 Ir1 O1 172.4(2) . . ?
C28 Ir1 N1 100.9(2) . . ?
C28 Ir1 N2 96.3(2) . . ?
C28 Ir1 N3 80.9(2) . . ?
C28 Ir1 C16 91.2(2) . . ?
C5 O1 Ir1 113.8(4) . . ?
C1 N1 Ir1 120.9(4) . . ?
C1 N1 C2 117.2(5) . . ?
C2 N1 Ir1 121.4(4) . . ?
C10 N2 Ir1 126.3(4) . . ?
C10 N2 C14 118.5(5) . . ?
C14 N2 Ir1 115.1(4) . . ?
C22 N3 Ir1 124.0(4) . . ?
C22 N3 C26 120.3(5) . . ?
C26 N3 Ir1 115.6(4) . . ?
N1 C1 N1 126.7(8) . 2_656 ?
N1 C1 H1 116.6 . . ?
N1 C1 H1 116.6 2_656 . ?
N1 C2 C3 118.3(6) . . ?
N1 C2 C4 122.3(5) . . ?
C3 C2 C4 119.3(6) . . ?
C2 C3 C2 122.2(8) 2_656 . ?
C2 C3 H3 118.9 . . ?
C2 C3 H3 118.9 2_656 . ?
C5 C4 C2 120.8(5) . . ?
C9 C4 C2 119.3(5) . . ?
C9 C4 C5 119.8(5) . . ?
O1 C5 C4 122.8(5) . . ?
O1 C5 C6 119.2(5) . . ?
C6 C5 C4 117.9(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(6) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.9(6) . . ?
C8 C9 H9 119.6 . . ?
N2 C10 H10 118.5 . . ?
N2 C10 C11 123.0(6) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(6) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.4(6) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
N2 C14 C15 112.8(5) . . ?
C13 C14 N2 120.1(6) . . ?
C13 C14 C15 127.0(6) . . ?
C16 C15 C14 116.8(5) . . ?
C16 C15 C20 119.7(6) . . ?
C20 C15 C14 123.4(5) . . ?
C15 C16 Ir1 113.5(4) . . ?
C15 C16 C17 118.4(5) . . ?
C17 C16 Ir1 127.6(5) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.1(6) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 118.4(6) . . ?
C17 C18 C21 121.5(6) . . ?
C19 C18 C21 120.0(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(6) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 H22 119.3 . . ?
N3 C22 C23 121.3(6) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(6) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
N3 C26 C25 119.0(6) . . ?
N3 C26 C27 114.4(5) . . ?
C25 C26 C27 126.5(6) . . ?
C28 C27 C26 114.5(6) . . ?
C32 C27 C26 124.6(6) . . ?
C32 C27 C28 120.9(6) . . ?
C27 C28 Ir1 113.9(4) . . ?
C29 C28 Ir1 129.4(5) . . ?
C29 C28 C27 116.7(6) . . ?
C28 C29 H29 118.5 . . ?
C28 C29 C30 123.1(6) . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C33 121.0(6) . . ?
C31 C30 C29 117.5(6) . . ?
C31 C30 C33 121.5(6) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(6) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 119.9(6) . . ?
C31 C32 H32 120.0 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 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 O1 2.149(4) . ?
Ir1 N1 2.183(4) . ?
Ir1 N2 2.043(5) . ?
Ir1 N3 2.023(5) . ?
Ir1 C16 2.011(6) . ?
Ir1 C28 1.997(6) . ?
O1 C5 1.313(7) . ?
N1 C1 1.341(6) . ?
N1 C2 1.355(7) . ?
N2 C10 1.343(7) . ?
N2 C14 1.386(7) . ?
N3 C22 1.343(8) . ?
N3 C26 1.366(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(7) . ?
C2 C4 1.471(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(8) . ?
C4 C9 1.410(9) . ?
C5 C6 1.409(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.368(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(8) . ?
C14 C15 1.453(8) . ?
C15 C16 1.400(8) . ?
C15 C20 1.402(8) . ?
C16 C17 1.401(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(8) . ?
C18 C19 1.403(9) . ?
C18 C21 1.496(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(9) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.379(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(8) . ?
C26 C27 1.453(8) . ?
C27 C28 1.425(8) . ?
C27 C32 1.394(9) . ?
C28 C29 1.398(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(8) . ?
C30 C31 1.396(9) . ?
C30 C33 1.496(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(9) . ?
C32 H32 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
C3 C2 C4 C5 140.8(5) . . . . ?
C3 C2 C4 C9 -34.6(8) . . . . ?
C4 C5 O1 Ir1 53.1(7) . . . . ?
C5 C4 C2 N1 -36.0(9) . . . . ?
C6 C5 O1 Ir1 -129.8(5) . . . . ?
C9 C4 C2 N1 148.6(6) . . . . ?
C13 C14 C15 C16 -177.7(6) . . . . ?
C13 C14 C15 C20 4.5(10) . . . . ?
C16 C15 C14 N2 -0.6(8) . . . . ?
C20 C15 C14 N2 -178.3(6) . . . . ?
C25 C26 C27 C28 172.5(6) . . . . ?
C25 C26 C27 C32 -4.9(10) . . . . ?
C28 C27 C26 N3 -3.5(7) . . . . ?
C32 C27 C26 N3 179.2(6) . . . . ?
