#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:34:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180145 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104227.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_7104227
loop_
_publ_author_name
'Huang, Kewei'
'Wu, Huazhou'
'Shi, Mei'
'Li, Fuyou'
'Yi, Tao'
'Huang, Chunhui'
_publ_section_title
;
 Reply to comment on 'aggregation-induced phosphorescent emission
 (AIPE) of iridium(III) complexes': origin of the enhanced
 phosphorescence.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1243
_journal_page_last               1245
_journal_paper_doi               10.1039/b816056b
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C30 H23 Ir N2 O2'
_chemical_formula_sum            'C30 H23 Ir N2 O2'
_chemical_formula_weight         635.70
_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                 95.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.231(2)
_cell_length_b                   9.5236(19)
_cell_length_c                   21.799(4)
_cell_measurement_reflns_used    6556
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.538
_cell_measurement_theta_min      1.821
_cell_volume                     2321.7(8)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13005
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.783
_exptl_absorpt_correction_T_max  0.7229
_exptl_absorpt_correction_T_min  0.3627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                3768
_reflns_number_total             4094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816056b.txt
_cod_data_source_block           r80805e
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7104227
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 0.746978(10) 0.208056(13) 0.075537(6) 0.01373(7) Uani 1 1 d . . .
O1 O 0.8486(2) 0.3167(3) 0.01317(12) 0.0188(6) Uani 1 1 d . . .
O2 O 0.5939(2) 0.2832(2) 0.02008(12) 0.0171(6) Uani 1 1 d . . .
N1 N 0.7586(2) 0.0305(3) 0.02497(14) 0.0164(6) Uani 1 1 d . . .
N2 N 0.7355(2) 0.3775(3) 0.13093(13) 0.0153(6) Uani 1 1 d . . .
C1 C 0.8095(3) 0.3745(4) -0.03814(17) 0.0165(7) Uani 1 1 d . . .
C2 C 0.8973(3) 0.4331(4) -0.07371(17) 0.0200(8) Uani 1 1 d . . .
H2 H 0.9770 0.4309 -0.0578 0.024 Uiso 1 1 calc R . .
C3 C 0.8695(3) 0.4920(4) -0.13004(18) 0.0238(9) Uani 1 1 d . . .
H3 H 0.9300 0.5284 -0.1517 0.029 Uiso 1 1 calc R . .
C4 C 0.7496(3) 0.4987(4) -0.15596(19) 0.0301(10) Uani 1 1 d . . .
H4 H 0.7305 0.5365 -0.1950 0.036 Uiso 1 1 calc R . .
C5 C 0.6633(3) 0.4484(4) -0.12254(18) 0.0261(9) Uani 1 1 d . . .
H5 H 0.5841 0.4549 -0.1390 0.031 Uiso 1 1 calc R . .
C6 C 0.6883(3) 0.3861(4) -0.06324(17) 0.0174(7) Uani 1 1 d . . .
C7 C 0.5868(3) 0.3429(4) -0.03112(17) 0.0164(8) Uani 1 1 d . . .
C8 C 0.4614(3) 0.3704(4) -0.05904(19) 0.0247(9) Uani 1 1 d . . .
H8A H 0.4054 0.3338 -0.0324 0.037 Uiso 1 1 calc R . .
H8B H 0.4493 0.3252 -0.0985 0.037 Uiso 1 1 calc R . .
H8C H 0.4494 0.4697 -0.0640 0.037 Uiso 1 1 calc R . .
C9 C 0.6772(3) -0.0132(4) -0.01941(17) 0.0207(8) Uani 1 1 d . . .
H9 H 0.6081 0.0399 -0.0277 0.025 Uiso 1 1 calc R . .
C10 C 0.6901(3) -0.1322(4) -0.05332(18) 0.0255(9) Uani 1 1 d . . .
H10 H 0.6309 -0.1602 -0.0835 0.031 Uiso 1 1 calc R . .
C11 C 0.7938(4) -0.2093(4) -0.0413(2) 0.0297(10) Uani 1 1 d . . .
H11 H 0.8062 -0.2895 -0.0642 0.036 Uiso 1 1 calc R . .
C12 C 0.8786(4) -0.1672(4) 0.0045(2) 0.0271(9) Uani 1 1 d . . .
H12 H 0.9489 -0.2183 0.0123 0.032 Uiso 1 1 calc R . .
C13 C 0.8592(3) -0.0481(4) 0.03934(17) 0.0191(8) Uani 1 1 d . . .
C14 C 0.9359(3) 0.0055(4) 0.09149(18) 0.0219(8) Uani 1 1 d . . .
C15 C 1.0442(3) -0.0587(4) 0.11386(19) 0.0269(9) Uani 1 1 d . . .
H15 H 1.0690 -0.1404 0.0955 0.032 Uiso 1 1 calc R . .
C16 C 1.1132(3) -0.0012(4) 0.1626(2) 0.0305(10) Uani 1 1 d . . .
H16 H 1.1847 -0.0437 0.1775 0.037 Uiso 1 1 calc R . .
C17 C 1.0752(3) 0.1220(5) 0.18980(19) 0.0290(9) Uani 1 1 d . . .
H17 H 1.1221 0.1623 0.2226 0.035 Uiso 1 1 calc R . .
C18 C 0.9687(3) 0.1837(4) 0.16824(19) 0.0206(8) Uani 1 1 d . . .
H18 H 0.9444 0.2646 0.1875 0.025 Uiso 1 1 calc R . .
C19 C 0.8959(3) 0.1298(4) 0.11875(16) 0.0171(8) Uani 1 1 d . . .
C20 C 0.7979(3) 0.4970(4) 0.12642(19) 0.0239(9) Uani 1 1 d . . .
H20 H 0.8509 0.5038 0.0962 0.029 Uiso 1 1 calc R . .
C21 C 0.7861(3) 0.6093(5) 0.1647(2) 0.0299(10) Uani 1 1 d . . .
H21 H 0.8295 0.6912 0.1603 0.036 Uiso 1 1 calc R . .
C22 C 0.7091(3) 0.5986(5) 0.2097(2) 0.0331(10) Uani 1 1 d . . .
H22 H 0.7000 0.6734 0.2363 0.040 Uiso 1 1 calc R . .
C23 C 0.6455(3) 0.4771(5) 0.21537(18) 0.0275(9) Uani 1 1 d . . .
H23 H 0.5943 0.4689 0.2463 0.033 Uiso 1 1 calc R . .
C24 C 0.6573(3) 0.3670(4) 0.17524(17) 0.0212(8) Uani 1 1 d . . .
C25 C 0.5987(3) 0.2288(4) 0.17558(18) 0.0217(9) Uani 1 1 d . . .
C26 C 0.5104(3) 0.1953(5) 0.21409(19) 0.0291(10) Uani 1 1 d . . .
H26 H 0.4828 0.2633 0.2399 0.035 Uiso 1 1 calc R . .
C27 C 0.4646(3) 0.0626(5) 0.21393(19) 0.0343(11) Uani 1 1 d . . .
H27 H 0.4045 0.0405 0.2389 0.041 Uiso 1 1 calc R . .
C28 C 0.5082(3) -0.0394(5) 0.17629(18) 0.0321(10) Uani 1 1 d . . .
H28 H 0.4789 -0.1307 0.1771 0.039 Uiso 1 1 calc R . .
C29 C 0.5944(3) -0.0062(4) 0.13783(18) 0.0253(9) Uani 1 1 d . . .
H29 H 0.6225 -0.0758 0.1130 0.030 Uiso 1 1 calc R . .
C30 C 0.6406(3) 0.1285(4) 0.13519(17) 0.0182(8) Uani 1 1 d . . .
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'
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
C19 Ir1 C30 94.43(14) . . ?
C19 Ir1 N2 96.51(13) . . ?
C30 Ir1 N2 80.75(14) . . ?
C19 Ir1 N1 81.44(14) . . ?
C30 Ir1 N1 96.33(14) . . ?
N2 Ir1 N1 176.32(11) . . ?
C19 Ir1 O1 90.43(11) . . ?
C30 Ir1 O1 172.84(12) . . ?
N2 Ir1 O1 93.49(11) . . ?
N1 Ir1 O1 89.59(10) . . ?
C19 Ir1 O2 173.71(12) . . ?
C30 Ir1 O2 89.82(12) . . ?
N2 Ir1 O2 88.75(10) . . ?
N1 Ir1 O2 93.49(11) . . ?
O1 Ir1 O2 85.78(9) . . ?
C1 O1 Ir1 127.2(2) . . ?
C7 O2 Ir1 129.8(2) . . ?
C9 N1 C13 119.4(3) . . ?
C9 N1 Ir1 125.4(2) . . ?
C13 N1 Ir1 115.2(3) . . ?
C20 N2 C24 119.1(3) . . ?
C20 N2 Ir1 124.6(2) . . ?
C24 N2 Ir1 116.3(2) . . ?
O1 C1 C6 127.2(3) . . ?
O1 C1 C2 116.3(3) . . ?
C6 C1 C2 116.5(3) . . ?
C3 C2 C1 122.7(3) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 123.0(4) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 C7 123.9(3) . . ?
C5 C6 C7 117.3(3) . . ?
O2 C7 C6 125.0(3) . . ?
O2 C7 C8 114.8(3) . . ?
C6 C7 C8 120.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 123.4(4) . . ?
N1 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C11 117.9(4) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N1 C13 C12 119.3(4) . . ?
N1 C13 C14 113.9(3) . . ?
C12 C13 C14 126.9(3) . . ?
C15 C14 C19 121.0(4) . . ?
C15 C14 C13 123.3(4) . . ?
C19 C14 C13 115.7(3) . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 122.5(4) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C14 116.6(3) . . ?
C18 C19 Ir1 129.6(3) . . ?
C14 C19 Ir1 113.6(3) . . ?
N2 C20 C21 122.4(4) . . ?
N2 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C22 C21 C20 118.8(4) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
N2 C24 C23 119.9(4) . . ?
N2 C24 C25 112.7(3) . . ?
C23 C24 C25 127.4(3) . . ?
C26 C25 C30 121.2(4) . . ?
C26 C25 C24 123.4(4) . . ?
C30 C25 C24 115.3(3) . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 121.7(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 116.9(3) . . ?
C29 C30 Ir1 128.8(3) . . ?
C25 C30 Ir1 113.9(3) . . ?
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 C19 1.987(4) . ?
Ir1 C30 1.995(3) . ?
Ir1 N2 2.027(3) . ?
Ir1 N1 2.030(3) . ?
Ir1 O1 2.123(2) . ?
Ir1 O2 2.132(3) . ?
O1 C1 1.287(4) . ?
O2 C7 1.248(4) . ?
N1 C9 1.335(5) . ?
N1 C13 1.367(4) . ?
N2 C20 1.344(5) . ?
N2 C24 1.369(4) . ?
C1 C6 1.423(5) . ?
C1 C2 1.424(5) . ?
C2 C3 1.360(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.426(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.451(5) . ?
C7 C8 1.505(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.368(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.454(5) . ?
C14 C15 1.407(5) . ?
C14 C19 1.417(5) . ?
C15 C16 1.370(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(5) . ?
C18 H18 0.9300 . ?
C20 C21 1.371(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.472(6) . ?
C25 C26 1.394(5) . ?
C25 C30 1.410(5) . ?
C26 C27 1.364(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(5) . ?
C29 H29 0.9300 . ?
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
C19 Ir1 O1 C1 165.9(3) . . . . ?
C30 Ir1 O1 C1 -61.3(11) . . . . ?
N2 Ir1 O1 C1 -97.6(3) . . . . ?
N1 Ir1 O1 C1 84.4(3) . . . . ?
O2 Ir1 O1 C1 -9.1(3) . . . . ?
C19 Ir1 O2 C7 -43.0(11) . . . . ?
C30 Ir1 O2 C7 -175.5(3) . . . . ?
N2 Ir1 O2 C7 103.7(3) . . . . ?
N1 Ir1 O2 C7 -79.2(3) . . . . ?
O1 Ir1 O2 C7 10.1(3) . . . . ?
C19 Ir1 N1 C9 174.9(3) . . . . ?
C30 Ir1 N1 C9 81.4(3) . . . . ?
N2 Ir1 N1 C9 118.7(15) . . . . ?
O1 Ir1 N1 C9 -94.6(3) . . . . ?
O2 Ir1 N1 C9 -8.8(3) . . . . ?
C19 Ir1 N1 C13 -4.6(2) . . . . ?
C30 Ir1 N1 C13 -98.2(2) . . . . ?
N2 Ir1 N1 C13 -60.9(16) . . . . ?
O1 Ir1 N1 C13 85.9(2) . . . . ?
O2 Ir1 N1 C13 171.6(2) . . . . ?
C19 Ir1 N2 C20 80.6(3) . . . . ?
C30 Ir1 N2 C20 174.0(3) . . . . ?
N1 Ir1 N2 C20 136.5(15) . . . . ?
O1 Ir1 N2 C20 -10.2(3) . . . . ?
O2 Ir1 N2 C20 -95.9(3) . . . . ?
C19 Ir1 N2 C24 -100.0(3) . . . . ?
C30 Ir1 N2 C24 -6.6(2) . . . . ?
N1 Ir1 N2 C24 -44.2(16) . . . . ?
O1 Ir1 N2 C24 169.1(2) . . . . ?
O2 Ir1 N2 C24 83.4(2) . . . . ?
Ir1 O1 C1 C6 3.9(5) . . . . ?
Ir1 O1 C1 C2 -175.9(2) . . . . ?
O1 C1 C2 C3 177.1(3) . . . . ?
C6 C1 C2 C3 -2.8(5) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 1.8(6) . . . . ?
C3 C4 C5 C6 -1.7(7) . . . . ?
O1 C1 C6 C5 -177.0(4) . . . . ?
C2 C1 C6 C5 2.8(5) . . . . ?
O1 C1 C6 C7 5.4(6) . . . . ?
C2 C1 C6 C7 -174.7(3) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C4 C5 C6 C7 177.0(4) . . . . ?
Ir1 O2 C7 C6 -5.5(5) . . . . ?
Ir1 O2 C7 C8 175.1(2) . . . . ?
C1 C6 C7 O2 -4.7(6) . . . . ?
C5 C6 C7 O2 177.8(4) . . . . ?
C1 C6 C7 C8 174.7(3) . . . . ?
C5 C6 C7 C8 -2.8(5) . . . . ?
C13 N1 C9 C10 -2.1(5) . . . . ?
Ir1 N1 C9 C10 178.4(3) . . . . ?
N1 C9 C10 C11 -0.9(6) . . . . ?
C9 C10 C11 C12 1.5(6) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C9 N1 C13 C12 4.4(5) . . . . ?
Ir1 N1 C13 C12 -176.0(3) . . . . ?
C9 N1 C13 C14 -175.5(3) . . . . ?
Ir1 N1 C13 C14 4.0(4) . . . . ?
C11 C12 C13 N1 -3.8(5) . . . . ?
C11 C12 C13 C14 176.1(4) . . . . ?
N1 C13 C14 C15 -179.6(3) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
N1 C13 C14 C19 -0.5(4) . . . . ?
C12 C13 C14 C19 179.6(3) . . . . ?
C19 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 C16 178.9(3) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C17 C18 C19 -1.2(6) . . . . ?
C17 C18 C19 C14 0.8(5) . . . . ?
C17 C18 C19 Ir1 -174.4(3) . . . . ?
C15 C14 C19 C18 -0.1(5) . . . . ?
C13 C14 C19 C18 -179.3(3) . . . . ?
C15 C14 C19 Ir1 175.9(3) . . . . ?
C13 C14 C19 Ir1 -3.3(4) . . . . ?
C30 Ir1 C19 C18 -84.7(3) . . . . ?
N2 Ir1 C19 C18 -3.6(3) . . . . ?
N1 Ir1 C19 C18 179.5(3) . . . . ?
O1 Ir1 C19 C18 90.0(3) . . . . ?
O2 Ir1 C19 C18 142.9(9) . . . . ?
C30 Ir1 C19 C14 99.9(3) . . . . ?
N2 Ir1 C19 C14 -178.9(2) . . . . ?
N1 Ir1 C19 C14 4.2(2) . . . . ?
O1 Ir1 C19 C14 -85.3(2) . . . . ?
O2 Ir1 C19 C14 -32.4(12) . . . . ?
C24 N2 C20 C21 0.0(5) . . . . ?
Ir1 N2 C20 C21 179.4(3) . . . . ?
N2 C20 C21 C22 0.8(6) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C21 C22 C23 C24 -1.2(6) . . . . ?
C20 N2 C24 C23 -1.5(5) . . . . ?
Ir1 N2 C24 C23 179.1(3) . . . . ?
C20 N2 C24 C25 -178.3(3) . . . . ?
Ir1 N2 C24 C25 2.3(4) . . . . ?
C22 C23 C24 N2 2.1(6) . . . . ?
C22 C23 C24 C25 178.3(4) . . . . ?
N2 C24 C25 C26 -176.2(3) . . . . ?
C23 C24 C25 C26 7.3(6) . . . . ?
N2 C24 C25 C30 5.8(5) . . . . ?
C23 C24 C25 C30 -170.7(4) . . . . ?
C30 C25 C26 C27 1.2(6) . . . . ?
C24 C25 C26 C27 -176.7(4) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C26 C27 C28 C29 -2.1(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C25 2.5(6) . . . . ?
C28 C29 C30 Ir1 -170.3(3) . . . . ?
C26 C25 C30 C29 -3.1(6) . . . . ?
C24 C25 C30 C29 174.9(3) . . . . ?
C26 C25 C30 Ir1 170.8(3) . . . . ?
C24 C25 C30 Ir1 -11.2(4) . . . . ?
C19 Ir1 C30 C29 -81.6(4) . . . . ?
N2 Ir1 C30 C29 -177.5(4) . . . . ?
N1 Ir1 C30 C29 0.2(4) . . . . ?
O1 Ir1 C30 C29 145.8(8) . . . . ?
O2 Ir1 C30 C29 93.7(3) . . . . ?
C19 Ir1 C30 C25 105.4(3) . . . . ?
N2 Ir1 C30 C25 9.5(3) . . . . ?
N1 Ir1 C30 C25 -172.7(3) . . . . ?
O1 Ir1 C30 C25 -27.2(11) . . . . ?
O2 Ir1 C30 C25 -79.2(3) . . . . ?
