#------------------------------------------------------------------------------
#$Date: 2019-10-18 12:28:40 +0300 (Fri, 18 Oct 2019) $
#$Revision: 219426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234727.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_7234727
loop_
_publ_author_name
'Yan Jiao'
'Ming Li'
'Ning Wang'
'Tao Lu'
'Liang Zhou'
'Yan Huang'
'Zhiyun Lu'
'Daibing Luo'
'Xuemei Pu'
_publ_section_title
;
 A facile color-tuning strategy for constructing a library of Ir(iii)
 complexes with fine-tuned phosphorescence from bluish green to red using
 a synergetic substituent effect of -OCH3 and -CN at only the C-ring of
 C/Ν ligand
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4269
_journal_page_last               4277
_journal_paper_doi               10.1039/C6TC00153J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C45 H31 Ir N6 O2'
_chemical_formula_sum            'C45 H31 Ir N6 O2'
_chemical_formula_weight         879.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90.118(3)
_cell_angle_beta                 97.538(3)
_cell_angle_gamma                95.431(2)
_cell_formula_units_Z            4
_cell_length_a                   13.2010(4)
_cell_length_b                   15.9948(4)
_cell_length_c                   19.2170(7)
_cell_measurement_reflns_used    7129
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      23.4470
_cell_measurement_theta_min      3.1500
_cell_volume                     4004.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      143.00(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00    5.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611   57.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00    4.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  -99.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   24.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  -99.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -39.00   49.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611   57.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   93.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580  178.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega    0.00   45.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580   57.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   88.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580   57.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   84.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580   19.0000   30.0000 109
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0039885000
_diffrn_orient_matrix_UB_12      0.0031905000
_diffrn_orient_matrix_UB_13      0.0363413000
_diffrn_orient_matrix_UB_21      -0.0481819000
_diffrn_orient_matrix_UB_22      0.0163871000
_diffrn_orient_matrix_UB_23      -0.0080533000
_diffrn_orient_matrix_UB_31      -0.0250468000
_diffrn_orient_matrix_UB_32      -0.0413039000
_diffrn_orient_matrix_UB_33      -0.0009771000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38944
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.811
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.912
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         16322
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0557P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9905
_reflns_number_total             16322
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-4269.cif
_cod_data_source_block           130924_s2_lm
_cod_database_code               7234727
_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   0.551
_shelx_estimated_absorpt_t_min   0.431
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 C85B-C90B
 1.4 with sigma of 0.02
 C90B-C89B
 1.4 with sigma of 0.02
 C89B-C88B
 1.4 with sigma of 0.02
 C88B-C87B
 1.4 with sigma of 0.02
 C87B-C86B
 1.4 with sigma of 0.02
 C85B-C86B
 1.4 with sigma of 0.02
 C90B-C88B
 2.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C90A) = Uanis(C60) = Uanis(C90B)
Uanis(C89A) = Uanis(C61) = Uanis(C89B)
Uanis(C88A) = Uanis(C86A) = Uanis(C88B) = Uanis(C25) = Uanis(C86B)
Uanis(C87B) = Uanis(C85A) = Uanis(C87A) = Uanis(C59) = Uanis(C85B)
Uanis(O1) = Uanis(O2) = Uanis(O3) = Uanis(O4)
Uanis(C46) = Uanis(C48) = Uanis(C49) = Uanis(C50) = Uanis(C47) = Uanis(C1) =
Uanis(C2) = Uanis(C3) = Uanis(C5) = Uanis(C4)
4. Others
 Sof(C85B)=Sof(C86B)=Sof(H86B)=Sof(C87B)=Sof(H87B)=Sof(C88B)=Sof(H88B)=
 Sof(C89B)=Sof(H89B)=Sof(C90B)=Sof(H90B)=1-FVAR(1)
 Sof(C85A)=Sof(C90A)=Sof(H90A)=Sof(C89A)=Sof(H89A)=Sof(C88A)=Sof(H88A)=
 Sof(C87A)=Sof(H87A)=Sof(C86A)=Sof(H86A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29),
  C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
 C42(H42), C43(H43), C47(H47), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C67(H67), C68(H68),
 C72(H72), C73(H73), C74(H74), C75(H75), C79(H79), C81(H81), C82(H82),
 C90A(H90A), C89A(H89A), C88A(H88A), C87A(H87A), C86A(H86A), C86B(H86B),
 C87B(H87B), C88B(H88B), C89B(H89B), C90B(H90B)
5.b Fitted hexagon refined as free rotating group:
 C85A(C90A,C89A,C88A,C87A,C86A)
5.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C5(H5a,H5b,H5c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c)
;
loop_
_space_group_symop_operation_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_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 0.20546(3) 0.51581(2) 0.30719(2) 0.03756(11) Uani 1 1 d . . . . .
Ir2 Ir -0.27037(3) 0.96675(2) 0.19674(2) 0.03967(12) Uani 1 1 d . . . . .
O1 O 0.3589(5) 0.4859(3) 0.2980(3) 0.0487(8) Uani 1 1 d . . . . .
O2 O 0.2328(5) 0.4884(3) 0.4171(3) 0.0487(8) Uani 1 1 d . . . . .
O3 O -0.2862(5) 0.9812(3) 0.0853(3) 0.0487(8) Uani 1 1 d . . . . .
O4 O -0.1075(5) 0.9952(3) 0.1972(3) 0.0487(8) Uani 1 1 d . . . . .
N1 N 0.1531(6) 0.3965(3) 0.2742(4) 0.0428(18) Uani 1 1 d . . . . .
N2 N 0.0825(6) 0.3088(4) 0.1876(4) 0.051(2) Uani 1 1 d . . . . .
N3 N 0.2390(5) 0.6406(3) 0.3334(3) 0.0352(17) Uani 1 1 d . . . . .
N4 N 0.1868(5) 0.7619(3) 0.3607(3) 0.0340(16) Uani 1 1 d . . . . .
N5 N 0.1333(7) 0.5515(4) -0.0772(4) 0.066(2) Uani 1 1 d . . . . .
N6 N -0.3044(6) 0.6627(5) 0.3232(4) 0.061(2) Uani 1 1 d . . . . .
N7 N -0.2747(6) 0.8424(4) 0.1757(3) 0.0413(17) Uani 1 1 d . . . . .
N8 N -0.3648(5) 0.7201(3) 0.1413(3) 0.0373(17) Uani 1 1 d . . . . .
N9 N -0.2788(5) 1.0882(4) 0.2245(3) 0.0372(16) Uani 1 1 d . . . . .
N10 N -0.2870(6) 1.1869(4) 0.3044(4) 0.0459(19) Uani 1 1 d . . . . .
N11 N -0.8215(7) 0.8253(4) 0.1622(4) 0.065(2) Uani 1 1 d . . . . .
N12 N -0.2789(9) 0.9524(6) 0.5786(5) 0.091(3) Uani 1 1 d . . . . .
C1 C 0.4184(10) 0.4553(6) 0.3480(6) 0.0780(11) Uani 1 1 d . . . . .
C2 C 0.3994(10) 0.4425(6) 0.4161(5) 0.0780(11) Uani 1 1 d . . . . .
H2 H 0.4523 0.4190 0.4460 0.094 Uiso 1 1 calc R . . . .
C3 C 0.3159(10) 0.4585(6) 0.4466(6) 0.0780(11) Uani 1 1 d . . . . .
C4 C 0.5197(9) 0.4357(6) 0.3249(5) 0.0780(11) Uani 1 1 d . . . . .
H4A H 0.5060 0.3989 0.2832 0.117 Uiso 1 1 calc GR . . . .
H4B H 0.5597 0.4074 0.3629 0.117 Uiso 1 1 calc GR . . . .
H4C H 0.5586 0.4880 0.3136 0.117 Uiso 1 1 calc GR . . . .
C5 C 0.3111(9) 0.4360(6) 0.5224(5) 0.0780(11) Uani 1 1 d . . . . .
H5A H 0.2628 0.4697 0.5417 0.117 Uiso 1 1 calc GR . . . .
H5B H 0.3794 0.4474 0.5493 0.117 Uiso 1 1 calc GR . . . .
H5C H 0.2878 0.3762 0.5253 0.117 Uiso 1 1 calc GR . . . .
C6 C 0.0657(9) 0.2708(5) 0.2498(5) 0.065(3) Uani 1 1 d . . . . .
C7 C 0.0105(10) 0.1937(5) 0.2644(6) 0.081(4) Uani 1 1 d . . . . .
H7 H -0.0215 0.1563 0.2279 0.097 Uiso 1 1 calc R . . . .
C8 C 0.0056(11) 0.1756(6) 0.3332(6) 0.096(5) Uani 1 1 d . . . . .
H8 H -0.0307 0.1247 0.3452 0.116 Uiso 1 1 calc R . . . .
C9 C 0.0541(11) 0.2323(6) 0.3871(6) 0.098(5) Uani 1 1 d . . . . .
H9 H 0.0504 0.2176 0.4346 0.117 Uiso 1 1 calc R . . . .
C10 C 0.1059(10) 0.3072(5) 0.3730(5) 0.080(4) Uani 1 1 d . . . . .
H10 H 0.1369 0.3449 0.4097 0.096 Uiso 1 1 calc R . . . .
C11 C 0.1114(8) 0.3256(4) 0.3036(5) 0.050(3) Uani 1 1 d . . . . .
C12 C 0.1322(7) 0.3871(5) 0.2043(5) 0.045(2) Uani 1 1 d . . . . .
C13 C 0.0577(8) 0.2702(5) 0.1194(5) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.1361(9) 0.2482(5) 0.0836(5) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.2056 0.2595 0.1040 0.075 Uiso 1 1 calc R . . . .
C15 C 0.1126(11) 0.2092(6) 0.0169(6) 0.073(3) Uani 1 1 d . . . . .
H15 H 0.1650 0.1919 -0.0077 0.088 Uiso 1 1 calc R . . . .
C16 C 0.0105(11) 0.1970(6) -0.0114(6) 0.071(3) Uani 1 1 d . . . . .
H16 H -0.0062 0.1744 -0.0576 0.085 Uiso 1 1 calc R . . . .
C17 C -0.0669(10) 0.2160(6) 0.0241(7) 0.087(4) Uani 1 1 d . . . . .
H17 H -0.1365 0.2024 0.0047 0.104 Uiso 1 1 calc R . . . .
C18 C -0.0417(8) 0.2568(5) 0.0910(6) 0.064(3) Uani 1 1 d . . . . .
H18 H -0.0943 0.2743 0.1154 0.077 Uiso 1 1 calc R . . . .
C19 C 0.1517(7) 0.4609(4) 0.1601(4) 0.041(2) Uani 1 1 d . . . . .
C20 C 0.1346(6) 0.4641(5) 0.0890(4) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.1135 0.4144 0.0618 0.051 Uiso 1 1 calc R . . . .
C21 C 0.1483(6) 0.5413(4) 0.0567(4) 0.039(2) Uani 1 1 d . . . . .
C22 C 0.1769(6) 0.6132(4) 0.0967(4) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.1849 0.6658 0.0743 0.049 Uiso 1 1 calc R . . . .
C23 C 0.1942(6) 0.6098(4) 0.1685(4) 0.036(2) Uani 1 1 d . . . . .
H23 H 0.2148 0.6602 0.1949 0.043 Uiso 1 1 calc R . . . .
C24 C 0.1823(6) 0.5340(4) 0.2037(4) 0.0343(19) Uani 1 1 d . . . . .
C25 C 0.1379(9) 0.5471(5) -0.0181(5) 0.066(3) Uani 1 1 d . . . . .
C26 C 0.2907(6) 0.7759(4) 0.3564(4) 0.0314(18) Uani 1 1 d . . . . .
C27 C 0.3586(7) 0.8490(5) 0.3670(4) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.3356 0.9012 0.3784 0.051 Uiso 1 1 calc R . . . .
C28 C 0.4612(7) 0.8418(5) 0.3600(5) 0.055(3) Uani 1 1 d . . . . .
H28 H 0.5098 0.8898 0.3667 0.065 Uiso 1 1 calc R . . . .
C29 C 0.4927(7) 0.7640(5) 0.3433(5) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.5631 0.7604 0.3392 0.065 Uiso 1 1 calc R . . . .
C30 C 0.4246(7) 0.6912(5) 0.3324(4) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.4466 0.6388 0.3203 0.053 Uiso 1 1 calc R . . . .
C31 C 0.3254(6) 0.6997(4) 0.3399(4) 0.0345(19) Uani 1 1 d . . . . .
C32 C 0.1588(7) 0.6805(4) 0.3450(4) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.1242(6) 0.8256(4) 0.3782(4) 0.0316(19) Uani 1 1 d . . . . .
C34 C 0.0867(7) 0.8782(5) 0.3274(5) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.1041 0.8744 0.2812 0.057 Uiso 1 1 calc R . . . .
C35 C 0.0225(7) 0.9375(5) 0.3443(5) 0.056(3) Uani 1 1 d . . . . .
H35 H -0.0041 0.9744 0.3092 0.067 Uiso 1 1 calc R . . . .
C36 C -0.0018(7) 0.9428(5) 0.4096(5) 0.052(3) Uani 1 1 d . . . . .
H36 H -0.0470 0.9824 0.4202 0.063 Uiso 1 1 calc R . . . .
C37 C 0.0375(8) 0.8921(5) 0.4607(5) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.0223 0.8981 0.5073 0.067 Uiso 1 1 calc R . . . .
C38 C 0.0995(7) 0.8318(5) 0.4448(4) 0.048(2) Uani 1 1 d . . . . .
H38 H 0.1249 0.7947 0.4800 0.058 Uiso 1 1 calc R . . . .
C39 C 0.0569(7) 0.6321(4) 0.3350(4) 0.035(2) Uani 1 1 d . . . . .
C40 C -0.0369(6) 0.6641(4) 0.3407(4) 0.037(2) Uani 1 1 d . . . . .
H40 H -0.0395 0.7208 0.3547 0.044 Uiso 1 1 calc R . . . .
C41 C -0.1254(7) 0.6104(5) 0.3253(4) 0.043(2) Uani 1 1 d . . . . .
C42 C -0.1240(7) 0.5279(5) 0.3049(5) 0.047(2) Uani 1 1 d . . . . .
H42 H -0.1865 0.4931 0.2937 0.056 Uiso 1 1 calc R . . . .
C43 C -0.0299(7) 0.4957(5) 0.3007(5) 0.053(3) Uani 1 1 d . . . . .
H43 H -0.0301 0.4382 0.2883 0.063 Uiso 1 1 calc R . . . .
C44 C 0.0663(7) 0.5457(5) 0.3143(4) 0.049(2) Uani 1 1 d . . . . .
C45 C -0.2236(7) 0.6408(5) 0.3245(5) 0.044(2) Uani 1 1 d . . . . .
C46 C -0.2079(11) 0.9944(6) 0.0502(6) 0.0780(11) Uani 1 1 d . . . . .
C47 C -0.1100(10) 1.0046(6) 0.0761(6) 0.0780(11) Uani 1 1 d . . . . .
H47 H -0.0645 1.0114 0.0417 0.094 Uiso 1 1 calc R . . . .
C48 C -0.0649(10) 1.0070(6) 0.1401(6) 0.0780(11) Uani 1 1 d . . . . .
C49 C -0.2438(9) 0.9999(6) -0.0284(5) 0.0780(11) Uani 1 1 d . . . . .
H49A H -0.2709 0.9440 -0.0470 0.117 Uiso 1 1 calc GR . . . .
H49B H -0.1857 1.0210 -0.0525 0.117 Uiso 1 1 calc GR . . . .
H49C H -0.2977 1.0382 -0.0361 0.117 Uiso 1 1 calc GR . . . .
C50 C 0.0528(9) 1.0181(6) 0.1594(5) 0.0780(11) Uani 1 1 d . . . . .
H50A H 0.0700 1.0390 0.2078 0.117 Uiso 1 1 calc GR . . . .
H50B H 0.0826 1.0584 0.1276 0.117 Uiso 1 1 calc GR . . . .
H50C H 0.0805 0.9639 0.1549 0.117 Uiso 1 1 calc GR . . . .
C51 C -0.2609(6) 0.7063(5) 0.1469(4) 0.0362(19) Uani 1 1 d . . . . .
C52 C -0.2129(7) 0.6353(5) 0.1344(4) 0.048(2) Uani 1 1 d . . . . .
H52 H -0.2510 0.5841 0.1181 0.058 Uiso 1 1 calc R . . . .
C53 C -0.1069(7) 0.6428(5) 0.1468(4) 0.049(2) Uani 1 1 d . . . . .
H53 H -0.0713 0.5952 0.1398 0.059 Uiso 1 1 calc R . . . .
C54 C -0.0505(7) 0.7190(5) 0.1696(4) 0.050(2) Uani 1 1 d . . . . .
H54 H 0.0223 0.7221 0.1783 0.061 Uiso 1 1 calc R . . . .
C55 C -0.0999(7) 0.7897(5) 0.1797(4) 0.040(2) Uani 1 1 d . . . . .
H55 H -0.0614 0.8412 0.1948 0.048 Uiso 1 1 calc R . . . .
C56 C -0.2056(7) 0.7845(5) 0.1675(4) 0.036(2) Uani 1 1 d . . . . .
C57 C -0.3675(7) 0.8016(5) 0.1601(4) 0.040(2) Uani 1 1 d . . . . .
C58 C -0.4467(7) 0.6565(4) 0.1193(5) 0.041(2) Uani 1 1 d . . . . .
C59 C -0.4837(8) 0.6480(5) 0.0490(5) 0.058(2) Uani 1 1 d . . . . .
H59 H -0.4581 0.6860 0.0161 0.070 Uiso 1 1 calc R . . . .
C60 C -0.5588(8) 0.5830(6) 0.0266(5) 0.062(2) Uani 1 1 d . . . . .
H60 H -0.5851 0.5765 -0.0217 0.075 Uiso 1 1 calc R . . . .
C61 C -0.5936(8) 0.5298(6) 0.0737(5) 0.065(2) Uani 1 1 d . . . . .
H61 H -0.6440 0.4851 0.0580 0.078 Uiso 1 1 calc R . . . .
C62 C -0.5587(8) 0.5379(5) 0.1440(5) 0.059(3) Uani 1 1 d . . . . .
H62 H -0.5852 0.5002 0.1767 0.071 Uiso 1 1 calc R . . . .
C63 C -0.4835(7) 0.6026(5) 0.1662(4) 0.050(2) Uani 1 1 d . . . . .
H63 H -0.4578 0.6090 0.2146 0.060 Uiso 1 1 calc R . . . .
C64 C -0.4543(6) 0.8505(4) 0.1692(4) 0.0349(19) Uani 1 1 d . . . . .
C65 C -0.5572(7) 0.8208(5) 0.1610(4) 0.043(2) Uani 1 1 d . . . . .
H65 H -0.5781 0.7644 0.1461 0.052 Uiso 1 1 calc R . . . .
C66 C -0.6295(6) 0.8740(5) 0.1746(4) 0.040(2) Uani 1 1 d . . . . .
C67 C -0.5980(7) 0.9575(5) 0.1954(4) 0.044(2) Uani 1 1 d . . . . .
H67 H -0.6476 0.9946 0.2034 0.053 Uiso 1 1 calc R . . . .
C68 C -0.4958(7) 0.9855(5) 0.2043(4) 0.041(2) Uani 1 1 d . . . . .
H68 H -0.4759 1.0414 0.2210 0.049 Uiso 1 1 calc R . . . .
C69 C -0.4179(7) 0.9346(4) 0.1895(4) 0.040(2) Uani 1 1 d . . . . .
C70 C -0.7353(8) 0.8452(5) 0.1673(5) 0.048(2) Uani 1 1 d . . . . .
C71 C -0.2884(7) 1.1643(5) 0.1907(5) 0.043(2) Uani 1 1 d . . . . .
C72 C -0.2997(8) 1.1834(5) 0.1185(5) 0.057(3) Uani 1 1 d . . . . .
H72 H -0.2996 1.1412 0.0837 0.068 Uiso 1 1 calc R . . . .
C73 C -0.3106(9) 1.2658(6) 0.1007(6) 0.079(3) Uani 1 1 d . . . . .
H73 H -0.3166 1.2811 0.0527 0.095 Uiso 1 1 calc R . . . .
C74 C -0.3132(8) 1.3271(6) 0.1522(6) 0.067(3) Uani 1 1 d . . . . .
H74 H -0.3204 1.3835 0.1385 0.081 Uiso 1 1 calc R . . . .
C75 C -0.3057(9) 1.3083(5) 0.2203(5) 0.066(3) Uani 1 1 d . . . . .
H75 H -0.3092 1.3505 0.2546 0.079 Uiso 1 1 calc R . . . .
C76 C -0.2926(7) 1.2263(5) 0.2404(4) 0.042(2) Uani 1 1 d . . . . .
C77 C -0.2782(6) 1.1035(4) 0.2919(4) 0.038(2) Uani 1 1 d . . . . .
C78 C -0.2702(6) 1.0316(4) 0.3385(4) 0.0354(19) Uani 1 1 d . . . . .
C79 C -0.2703(7) 1.0337(5) 0.4106(4) 0.049(2) Uani 1 1 d . . . . .
H79 H -0.2725 1.0852 0.4347 0.058 Uiso 1 1 calc R . . . .
C80 C -0.2670(7) 0.9579(5) 0.4470(4) 0.044(2) Uani 1 1 d . . . . .
C81 C -0.2590(7) 0.8829(5) 0.4105(5) 0.046(2) Uani 1 1 d . . . . .
H81 H -0.2554 0.8315 0.4350 0.055 Uiso 1 1 calc R . . . .
C82 C -0.2564(6) 0.8843(5) 0.3389(4) 0.0356(19) Uani 1 1 d . . . . .
H82 H -0.2506 0.8331 0.3154 0.043 Uiso 1 1 calc R . . . .
C83 C -0.2619(5) 0.9570(4) 0.2994(4) 0.0299(18) Uani 1 1 d . . . . .
C84 C -0.2732(8) 0.9556(6) 0.5205(5) 0.056(3) Uani 1 1 d . . . . .
C85A C -0.2870(10) 1.2343(6) 0.3667(5) 0.058(2) Uani 0.597(8) 1 d . . P A 1
C90A C -0.3708(9) 1.2195(6) 0.4034(6) 0.062(2) Uani 0.597(8) 1 d G . P A 1
H90A H -0.4237 1.1765 0.3879 0.075 Uiso 0.597(8) 1 calc R . P A 1
C89A C -0.3771(8) 1.2675(7) 0.4628(6) 0.065(2) Uani 0.597(8) 1 d G . P A 1
H89A H -0.4343 1.2573 0.4879 0.078 Uiso 0.597(8) 1 calc R . P A 1
C88A C -0.2997(10) 1.3303(6) 0.4854(5) 0.066(3) Uani 0.597(8) 1 d G . P A 1
H88A H -0.3040 1.3632 0.5260 0.080 Uiso 0.597(8) 1 calc R . P A 1
C87A C -0.2159(8) 1.3452(5) 0.4487(5) 0.058(2) Uani 0.597(8) 1 d G . P A 1
H87A H -0.1630 1.3882 0.4642 0.070 Uiso 0.597(8) 1 calc R . P A 1
C86A C -0.2096(8) 1.2972(6) 0.3893(5) 0.066(3) Uani 0.597(8) 1 d G . P A 1
H86A H -0.1524 1.3073 0.3643 0.080 Uiso 0.597(8) 1 calc R . P A 1
C85B C -0.3325(19) 1.2180(15) 0.3688(13) 0.058(2) Uani 0.403(8) 1 d D . P A 2
C86B C -0.268(2) 1.2740(13) 0.4097(10) 0.066(3) Uani 0.403(8) 1 d D . P A 2
H86B H -0.1991 1.2857 0.3999 0.080 Uiso 0.403(8) 1 calc R . P A 2
C87B C -0.299(2) 1.3139(14) 0.4648(12) 0.058(2) Uani 0.403(8) 1 d D . P A 2
H87B H -0.2563 1.3582 0.4895 0.070 Uiso 0.403(8) 1 calc R . P A 2
C88B C -0.393(2) 1.2894(13) 0.4836(11) 0.066(3) Uani 0.403(8) 1 d D . P A 2
H88B H -0.4145 1.3157 0.5227 0.080 Uiso 0.403(8) 1 calc R . P A 2
C89B C -0.4563(18) 1.2272(13) 0.4469(11) 0.065(2) Uani 0.403(8) 1 d D . P A 2
H89B H -0.5190 1.2080 0.4636 0.078 Uiso 0.403(8) 1 calc R . P A 2
C90B C -0.4314(18) 1.1908(13) 0.3849(10) 0.062(2) Uani 0.403(8) 1 d D . P A 2
H90B H -0.4774 1.1513 0.3566 0.075 Uiso 0.403(8) 1 calc R . P A 2
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
O2 Ir1 O1 88.5(2) . .
N1 Ir1 O1 88.6(2) . .
N1 Ir1 O2 96.4(2) . .
N1 Ir1 N3 171.9(3) . .
N3 Ir1 O1 98.2(2) . .
N3 Ir1 O2 88.1(2) . .
C24 Ir1 O1 89.5(3) . .
C24 Ir1 O2 176.4(2) . .
C24 Ir1 N1 80.6(3) . .
C24 Ir1 N3 95.1(3) . .
C44 Ir1 O1 178.5(3) . .
C44 Ir1 O2 92.4(3) . .
C44 Ir1 N1 92.4(3) . .
C44 Ir1 N3 80.7(3) . .
C44 Ir1 C24 89.7(3) . .
O3 Ir2 O4 87.5(2) . .
N7 Ir2 O3 85.5(2) . .
N7 Ir2 O4 96.7(3) . .
N7 Ir2 N9 173.6(3) . .
N9 Ir2 O3 98.4(2) . .
N9 Ir2 O4 88.5(2) . .
C69 Ir2 O3 89.1(3) . .
C69 Ir2 O4 175.2(2) . .
C69 Ir2 N7 79.6(3) . .
C69 Ir2 N9 95.3(3) . .
C69 Ir2 C83 88.9(3) . .
C83 Ir2 O3 177.0(3) . .
C83 Ir2 O4 94.6(3) . .
C83 Ir2 N7 96.4(3) . .
C83 Ir2 N9 79.5(3) . .
C1 O1 Ir1 123.9(6) . .
C3 O2 Ir1 123.4(6) . .
C46 O3 Ir2 123.2(7) . .
C48 O4 Ir2 123.0(7) . .
C11 N1 Ir1 136.3(6) . .
C12 N1 Ir1 114.2(5) . .
C12 N1 C11 107.6(7) . .
C6 N2 C13 125.2(7) . .
C12 N2 C6 107.0(7) . .
C12 N2 C13 127.6(7) . .
C31 N3 Ir1 137.4(5) . .
C32 N3 Ir1 114.9(5) . .
C32 N3 C31 107.6(6) . .
C26 N4 C33 124.3(6) . .
C32 N4 C26 107.1(6) . .
C32 N4 C33 128.6(7) . .
C56 N7 Ir2 137.7(6) . .
C57 N7 Ir2 116.1(6) . .
C57 N7 C56 106.0(6) . .
C51 N8 C58 123.4(6) . .
C57 N8 C51 106.3(7) . .
C57 N8 C58 130.3(7) . .
C71 N9 Ir2 137.1(6) . .
C77 N9 Ir2 116.2(5) . .
C77 N9 C71 106.6(6) . .
C76 N10 C85A 120.0(7) . .
C76 N10 C85B 124.5(12) . .
C77 N10 C76 107.1(7) . .
C77 N10 C85A 132.9(8) . .
C77 N10 C85B 122.7(11) . .
O1 C1 C2 126.9(11) . .
O1 C1 C4 112.1(9) . .
C2 C1 C4 120.9(10) . .
C1 C2 H2 115.4 . .
C3 C2 C1 129.3(11) . .
C3 C2 H2 115.4 . .
O2 C3 C2 127.5(10) . .
O2 C3 C5 112.8(10) . .
C2 C3 C5 119.6(10) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C7 131.9(9) . .
N2 C6 C11 106.9(7) . .
C11 C6 C7 121.1(9) . .
C6 C7 H7 121.5 . .
C8 C7 C6 117.0(10) . .
C8 C7 H7 121.5 . .
C7 C8 H8 119.7 . .
C7 C8 C9 120.6(9) . .
C9 C8 H8 119.7 . .
C8 C9 H9 118.8 . .
C10 C9 C8 122.5(10) . .
C10 C9 H9 118.8 . .
C9 C10 H10 121.4 . .
C9 C10 C11 117.2(9) . .
C11 C10 H10 121.4 . .
N1 C11 C6 108.3(8) . .
N1 C11 C10 130.0(8) . .
C10 C11 C6 121.6(8) . .
N1 C12 N2 109.9(7) . .
N1 C12 C19 118.5(7) . .
N2 C12 C19 131.1(8) . .
C14 C13 N2 119.4(9) . .
C18 C13 N2 119.2(9) . .
C18 C13 C14 121.3(9) . .
C13 C14 H14 120.0 . .
C13 C14 C15 119.9(11) . .
C15 C14 H14 120.0 . .
C14 C15 H15 121.2 . .
C16 C15 C14 117.6(11) . .
C16 C15 H15 121.2 . .
C15 C16 H16 118.6 . .
C17 C16 C15 122.8(11) . .
C17 C16 H16 118.6 . .
C16 C17 H17 120.7 . .
C16 C17 C18 118.7(11) . .
C18 C17 H17 120.7 . .
C13 C18 C17 119.4(11) . .
C13 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C20 C19 C12 127.2(7) . .
C20 C19 C24 122.7(7) . .
C24 C19 C12 109.8(7) . .
C19 C20 H20 120.5 . .
C19 C20 C21 119.0(7) . .
C21 C20 H20 120.5 . .
C20 C21 C25 121.0(7) . .
C22 C21 C20 120.0(8) . .
C22 C21 C25 118.9(7) . .
C21 C22 H22 119.6 . .
C23 C22 C21 120.8(7) . .
C23 C22 H22 119.6 . .
C22 C23 H23 119.2 . .
C22 C23 C24 121.5(7) . .
C24 C23 H23 119.2 . .
C19 C24 Ir1 116.6(5) . .
C23 C24 Ir1 127.6(6) . .
C23 C24 C19 115.8(7) . .
N5 C25 C21 177.6(13) . .
N4 C26 C27 131.2(7) . .
N4 C26 C31 107.9(6) . .
C31 C26 C27 120.8(7) . .
C26 C27 H27 121.4 . .
C28 C27 C26 117.2(7) . .
C28 C27 H27 121.4 . .
C27 C28 H28 120.0 . .
C27 C28 C29 120.1(8) . .
C29 C28 H28 120.0 . .
C28 C29 H29 118.7 . .
C28 C29 C30 122.6(9) . .
C30 C29 H29 118.7 . .
C29 C30 H30 121.9 . .
C31 C30 C29 116.2(8) . .
C31 C30 H30 121.9 . .
C26 C31 N3 106.0(7) . .
C30 C31 N3 130.8(7) . .
C30 C31 C26 123.1(7) . .
N3 C32 N4 111.2(7) . .
N3 C32 C39 117.4(7) . .
N4 C32 C39 131.3(8) . .
C34 C33 N4 119.7(7) . .
C34 C33 C38 120.1(8) . .
C38 C33 N4 120.2(7) . .
C33 C34 H34 120.4 . .
C33 C34 C35 119.2(9) . .
C35 C34 H34 120.4 . .
C34 C35 H35 119.9 . .
C36 C35 C34 120.3(9) . .
C36 C35 H35 119.9 . .
C35 C36 H36 119.6 . .
C35 C36 C37 120.7(9) . .
C37 C36 H36 119.6 . .
C36 C37 H37 120.1 . .
C36 C37 C38 119.9(8) . .
C38 C37 H37 120.1 . .
C33 C38 C37 119.8(8) . .
C33 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C40 C39 C32 125.8(7) . .
C40 C39 C44 123.8(7) . .
C44 C39 C32 110.3(7) . .
C39 C40 H40 121.2 . .
C41 C40 C39 117.7(7) . .
C41 C40 H40 121.2 . .
C40 C41 C45 120.4(7) . .
C42 C41 C40 122.5(8) . .
C42 C41 C45 116.9(8) . .
C41 C42 H42 120.2 . .
C41 C42 C43 119.6(8) . .
C43 C42 H42 120.2 . .
C42 C43 H43 118.6 . .
C42 C43 C44 122.8(8) . .
C44 C43 H43 118.6 . .
C39 C44 Ir1 116.7(6) . .
C43 C44 Ir1 129.7(6) . .
C43 C44 C39 113.6(8) . .
N6 C45 C41 177.7(9) . .
O3 C46 C47 127.1(11) . .
O3 C46 C49 110.8(11) . .
C47 C46 C49 122.0(12) . .
C46 C47 H47 114.3 . .
C48 C47 C46 131.4(13) . .
C48 C47 H47 114.3 . .
O4 C48 C50 109.2(10) . .
C47 C48 O4 127.5(13) . .
C47 C48 C50 123.2(11) . .
C46 C49 H49A 109.5 . .
C46 C49 H49B 109.5 . .
C46 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N8 C51 C56 105.8(7) . .
C52 C51 N8 131.6(7) . .
C52 C51 C56 122.5(8) . .
C51 C52 H52 121.6 . .
C53 C52 C51 116.8(8) . .
C53 C52 H52 121.6 . .
C52 C53 H53 119.2 . .
C52 C53 C54 121.6(8) . .
C54 C53 H53 119.2 . .
C53 C54 H54 119.7 . .
C55 C54 C53 120.7(9) . .
C55 C54 H54 119.7 . .
C54 C55 H55 120.4 . .
C56 C55 C54 119.2(7) . .
C56 C55 H55 120.4 . .
N7 C56 C51 108.8(7) . .
C55 C56 N7 132.0(7) . .
C55 C56 C51 119.1(7) . .
N7 C57 N8 113.0(8) . .
N7 C57 C64 115.6(7) . .
N8 C57 C64 131.3(8) . .
C59 C58 N8 119.0(8) . .
C63 C58 N8 120.6(8) . .
C63 C58 C59 120.3(8) . .
C58 C59 H59 120.3 . .
C58 C59 C60 119.4(9) . .
C60 C59 H59 120.3 . .
C59 C60 H60 120.3 . .
C61 C60 C59 119.5(9) . .
C61 C60 H60 120.3 . .
C60 C61 H61 119.0 . .
C60 C61 C62 122.0(10) . .
C62 C61 H61 119.0 . .
C61 C62 H62 120.8 . .
C61 C62 C63 118.4(9) . .
C63 C62 H62 120.8 . .
C58 C63 C62 120.4(8) . .
C58 C63 H63 119.8 . .
C62 C63 H63 119.8 . .
C65 C64 C57 126.4(7) . .
C65 C64 C69 123.3(7) . .
C69 C64 C57 110.3(7) . .
C64 C65 H65 120.3 . .
C64 C65 C66 119.4(7) . .
C66 C65 H65 120.3 . .
C65 C66 C67 119.8(8) . .
C65 C66 C70 120.8(7) . .
C67 C66 C70 119.3(8) . .
C66 C67 H67 120.0 . .
C68 C67 C66 119.9(8) . .
C68 C67 H67 120.0 . .
C67 C68 H68 118.5 . .
C67 C68 C69 122.9(7) . .
C69 C68 H68 118.5 . .
C64 C69 Ir2 118.0(6) . .
C64 C69 C68 114.4(8) . .
C68 C69 Ir2 127.6(5) . .
N11 C70 C66 177.2(9) . .
N9 C71 C72 130.8(7) . .
C76 C71 N9 108.9(7) . .
C76 C71 C72 120.3(7) . .
C71 C72 H72 121.3 . .
C73 C72 C71 117.3(8) . .
C73 C72 H72 121.3 . .
C72 C73 H73 119.5 . .
C72 C73 C74 121.0(9) . .
C74 C73 H73 119.5 . .
C73 C74 H74 119.2 . .
C75 C74 C73 121.5(8) . .
C75 C74 H74 119.2 . .
C74 C75 H75 120.4 . .
C74 C75 C76 119.1(9) . .
C76 C75 H75 120.4 . .
N10 C76 C71 106.2(7) . .
N10 C76 C75 133.0(8) . .
C71 C76 C75 120.7(8) . .
N9 C77 N10 111.2(7) . .
N9 C77 C78 116.6(7) . .
N10 C77 C78 132.2(7) . .
C79 C78 C77 125.8(7) . .
C79 C78 C83 123.6(7) . .
C83 C78 C77 110.6(7) . .
C78 C79 H79 120.8 . .
C78 C79 C80 118.4(8) . .
C80 C79 H79 120.8 . .
C79 C80 C81 119.7(8) . .
C79 C80 C84 120.8(8) . .
C81 C80 C84 119.5(8) . .
C80 C81 H81 120.1 . .
C82 C81 C80 119.7(7) . .
C82 C81 H81 120.1 . .
C81 C82 H82 118.3 . .
C81 C82 C83 123.4(7) . .
C83 C82 H82 118.3 . .
C78 C83 Ir2 117.1(5) . .
C82 C83 Ir2 127.6(6) . .
C82 C83 C78 115.1(7) . .
N12 C84 C80 178.8(12) . .
C90A C85A N10 117.8(8) . .
C90A C85A C86A 120.0 . .
C86A C85A N10 122.1(8) . .
C85A C90A H90A 120.0 . .
C89A C90A C85A 120.0 . .
C89A C90A H90A 120.0 . .
C90A C89A H89A 120.0 . .
C90A C89A C88A 120.0 . .
C88A C89A H89A 120.0 . .
C89A C88A H88A 120.0 . .
C87A C88A C89A 120.0 . .
C87A C88A H88A 120.0 . .
C88A C87A H87A 120.0 . .
C88A C87A C86A 120.0 . .
C86A C87A H87A 120.0 . .
C85A C86A H86A 120.0 . .
C87A C86A C85A 120.0 . .
C87A C86A H86A 120.0 . .
C86B C85B N10 113.5(19) . .
C86B C85B C90B 122(2) . .
C90B C85B N10 124.2(16) . .
C85B C86B H86B 119.5 . .
C85B C86B C87B 121(2) . .
C87B C86B H86B 119.5 . .
C86B C87B H87B 120.5 . .
C88B C87B C86B 119(2) . .
C88B C87B H87B 120.5 . .
C87B C88B H88B 119.6 . .
C87B C88B C89B 121(2) . .
C89B C88B H88B 119.6 . .
C88B C89B H89B 119.0 . .
C88B C89B C90B 121.9(19) . .
C90B C89B H89B 119.0 . .
C85B C90B C89B 114.3(18) . .
C85B C90B H90B 122.9 . .
C89B C90B H90B 122.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 O1 2.154(6) .
Ir1 O2 2.149(5) .
Ir1 N1 2.038(6) .
Ir1 N3 2.049(5) .
Ir1 C24 1.998(8) .
Ir1 C44 1.964(10) .
Ir2 O3 2.140(5) .
Ir2 O4 2.153(6) .
Ir2 N7 2.023(6) .
Ir2 N9 2.030(6) .
Ir2 C69 1.954(9) .
Ir2 C83 1.969(7) .
O1 C1 1.287(11) .
O2 C3 1.301(12) .
O3 C46 1.308(13) .
O4 C48 1.304(11) .
N1 C11 1.368(9) .
N1 C12 1.340(10) .
N2 C6 1.376(10) .
N2 C12 1.374(9) .
N2 C13 1.432(10) .
N3 C31 1.403(10) .
N3 C32 1.330(10) .
N4 C26 1.382(9) .
N4 C32 1.342(8) .
N4 C33 1.437(9) .
N5 C25 1.132(10) .
N6 C45 1.150(11) .
N7 C56 1.383(10) .
N7 C57 1.330(10) .
N8 C51 1.399(10) .
N8 C57 1.358(9) .
N8 C58 1.433(9) .
N9 C71 1.390(9) .
N9 C77 1.316(9) .
N10 C76 1.380(10) .
N10 C77 1.373(9) .
N10 C85A 1.416(9) .
N10 C85B 1.55(2) .
N11 C70 1.143(11) .
N12 C84 1.130(11) .
C1 C2 1.375(13) .
C1 C4 1.524(14) .
C2 H2 0.9500 .
C2 C3 1.360(14) .
C3 C5 1.508(12) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.420(13) .
C6 C11 1.391(12) .
C7 H7 0.9500 .
C7 C8 1.362(13) .
C8 H8 0.9500 .
C8 C9 1.419(14) .
C9 H9 0.9500 .
C9 C10 1.368(13) .
C10 H10 0.9500 .
C10 C11 1.377(12) .
C12 C19 1.478(11) .
C13 C14 1.387(13) .
C13 C18 1.351(12) .
C14 H14 0.9500 .
C14 C15 1.408(12) .
C15 H15 0.9500 .
C15 C16 1.380(15) .
C16 H16 0.9500 .
C16 C17 1.356(15) .
C17 H17 0.9500 .
C17 C18 1.427(14) .
C18 H18 0.9500 .
C19 C20 1.357(10) .
C19 C24 1.432(10) .
C20 H20 0.9500 .
C20 C21 1.390(10) .
C21 C22 1.376(10) .
C21 C25 1.429(12) .
C22 H22 0.9500 .
C22 C23 1.371(10) .
C23 H23 0.9500 .
C23 C24 1.394(10) .
C26 C27 1.401(10) .
C26 C31 1.392(10) .
C27 H27 0.9500 .
C27 C28 1.394(12) .
C28 H28 0.9500 .
C28 C29 1.399(11) .
C29 H29 0.9500 .
C29 C30 1.400(11) .
C30 H30 0.9500 .
C30 C31 1.356(11) .
C32 C39 1.476(11) .
C33 C34 1.363(10) .
C33 C38 1.367(11) .
C34 H34 0.9500 .
C34 C35 1.395(11) .
C35 H35 0.9500 .
C35 C36 1.341(12) .
C36 H36 0.9500 .
C36 C37 1.355(12) .
C37 H37 0.9500 .
C37 C38 1.382(11) .
C38 H38 0.9500 .
C39 C40 1.401(11) .
C39 C44 1.458(10) .
C40 H40 0.9500 .
C40 C41 1.382(10) .
C41 C42 1.378(10) .
C41 C45 1.426(12) .
C42 H42 0.9500 .
C42 C43 1.400(12) .
C43 H43 0.9500 .
C43 C44 1.429(11) .
C46 C47 1.316(15) .
C46 C49 1.528(13) .
C47 H47 0.9500 .
C47 C48 1.293(13) .
C48 C50 1.542(15) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.387(11) .
C51 C56 1.415(10) .
C52 H52 0.9500 .
C52 C53 1.382(12) .
C53 H53 0.9500 .
C53 C54 1.405(11) .
C54 H54 0.9500 .
C54 C55 1.381(10) .
C55 H55 0.9500 .
C55 C56 1.379(11) .
C57 C64 1.476(11) .
C58 C59 1.376(11) .
C58 C63 1.353(11) .
C59 H59 0.9500 .
C59 C60 1.392(12) .
C60 H60 0.9500 .
C60 C61 1.340(13) .
C61 H61 0.9500 .
C61 C62 1.370(11) .
C62 H62 0.9500 .
C62 C63 1.389(11) .
C63 H63 0.9500 .
C64 C65 1.384(11) .
C64 C69 1.421(9) .
C65 H65 0.9500 .
C65 C66 1.386(11) .
C66 C67 1.402(10) .
C66 C70 1.418(12) .
C67 H67 0.9500 .
C67 C68 1.370(11) .
C68 H68 0.9500 .
C68 C69 1.426(11) .
C71 C72 1.413(11) .
C71 C76 1.385(10) .
C72 H72 0.9500 .
C72 C73 1.378(11) .
C73 H73 0.9500 .
C73 C74 1.398(12) .
C74 H74 0.9500 .
C74 C75 1.337(12) .
C75 H75 0.9500 .
C75 C76 1.388(10) .
C77 C78 1.461(10) .
C78 C79 1.386(10) .
C78 C83 1.428(10) .
C79 H79 0.9500 .
C79 C80 1.403(10) .
C80 C81 1.407(11) .
C80 C84 1.425(12) .
C81 H81 0.9500 .
C81 C82 1.381(10) .
C82 H82 0.9500 .
C82 C83 1.392(10) .
C85A C90A 1.3900 .
C85A C86A 1.3900 .
C90A H90A 0.9500 .
C90A C89A 1.3900 .
C89A H89A 0.9500 .
C89A C88A 1.3900 .
C88A H88A 0.9500 .
C88A C87A 1.3900 .
C87A H87A 0.9500 .
C87A C86A 1.3900 .
C86A H86A 0.9500 .
C85B C86B 1.351(17) .
C85B C90B 1.410(18) .
C86B H86B 0.9500 .
C86B C87B 1.367(17) .
C87B H87B 0.9500 .
C87B C88B 1.354(18) .
C88B H88B 0.9500 .
C88B C89B 1.369(17) .
C89B H89B 0.9500 .
C89B C90B 1.416(17) .
C90B H90B 0.9500 .
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
Ir1 O1 C1 C2 -5.4(15) . . . .
Ir1 O1 C1 C4 176.5(6) . . . .
Ir1 O2 C3 C2 2.6(16) . . . .
Ir1 O2 C3 C5 -173.7(6) . . . .
Ir1 N1 C11 C6 164.0(7) . . . .
Ir1 N1 C11 C10 -12.4(17) . . . .
Ir1 N1 C12 N2 -170.5(6) . . . .
Ir1 N1 C12 C19 1.8(10) . . . .
Ir1 N3 C31 C26 176.8(5) . . . .
Ir1 N3 C31 C30 -2.7(14) . . . .
Ir1 N3 C32 N4 -179.0(5) . . . .
Ir1 N3 C32 C39 -2.5(9) . . . .
Ir2 O3 C46 C47 -3.2(14) . . . .
Ir2 O3 C46 C49 178.6(5) . . . .
Ir2 O4 C48 C47 0.7(14) . . . .
Ir2 O4 C48 C50 -175.0(5) . . . .
Ir2 N7 C56 C51 -175.0(6) . . . .
Ir2 N7 C56 C55 9.4(14) . . . .
Ir2 N7 C57 N8 175.2(5) . . . .
Ir2 N7 C57 C64 -7.5(9) . . . .
Ir2 N9 C71 C72 2.3(16) . . . .
Ir2 N9 C71 C76 178.3(6) . . . .
Ir2 N9 C77 N10 -178.4(5) . . . .
Ir2 N9 C77 C78 0.9(10) . . . .
O1 C1 C2 C3 0(2) . . . .
O3 C46 C47 C48 -2(2) . . . .
N1 C12 C19 C20 -179.2(8) . . . .
N1 C12 C19 C24 -5.5(11) . . . .
N2 C6 C7 C8 -177.6(12) . . . .
N2 C6 C11 N1 1.4(11) . . . .
N2 C6 C11 C10 178.1(10) . . . .
N2 C12 C19 C20 -8.8(16) . . . .
N2 C12 C19 C24 164.9(9) . . . .
N2 C13 C14 C15 179.2(7) . . . .
N2 C13 C18 C17 -178.1(8) . . . .
N3 C32 C39 C40 -176.1(7) . . . .
N3 C32 C39 C44 0.9(10) . . . .
N4 C26 C27 C28 178.5(8) . . . .
N4 C26 C31 N3 1.0(8) . . . .
N4 C26 C31 C30 -179.4(8) . . . .
N4 C32 C39 C40 -0.4(14) . . . .
N4 C32 C39 C44 176.6(8) . . . .
N4 C33 C34 C35 177.4(7) . . . .
N4 C33 C38 C37 -178.7(7) . . . .
N7 C57 C64 C65 -175.4(8) . . . .
N7 C57 C64 C69 3.4(10) . . . .
N8 C51 C52 C53 -178.5(8) . . . .
N8 C51 C56 N7 1.5(9) . . . .
N8 C51 C56 C55 177.7(7) . . . .
N8 C57 C64 C65 1.2(14) . . . .
N8 C57 C64 C69 -180.0(8) . . . .
N8 C58 C59 C60 175.9(8) . . . .
N8 C58 C63 C62 -176.0(8) . . . .
N9 C71 C72 C73 178.1(10) . . . .
N9 C71 C76 N10 -0.9(10) . . . .
N9 C71 C76 C75 -177.9(9) . . . .
N9 C77 C78 C79 -178.7(8) . . . .
N9 C77 C78 C83 1.3(11) . . . .
N10 C77 C78 C79 0.3(15) . . . .
N10 C77 C78 C83 -179.6(8) . . . .
N10 C85A C90A C89A -176.6(10) . . . .
N10 C85A C86A C87A 176.4(11) . . . .
N10 C85B C86B C87B 174(2) . . . .
N10 C85B C90B C89B 179.3(19) . . . .
C1 C2 C3 O2 2(2) . . . .
C1 C2 C3 C5 177.9(10) . . . .
C4 C1 C2 C3 177.8(11) . . . .
C6 N2 C12 N1 4.3(10) . . . .
C6 N2 C12 C19 -166.7(10) . . . .
C6 N2 C13 C14 -108.4(11) . . . .
C6 N2 C13 C18 72.3(12) . . . .
C6 C7 C8 C9 -0.1(19) . . . .
C7 C6 C11 N1 -176.1(9) . . . .
C7 C6 C11 C10 0.6(16) . . . .
C7 C8 C9 C10 1(2) . . . .
C8 C9 C10 C11 -1(2) . . . .
C9 C10 C11 N1 176.4(11) . . . .
C9 C10 C11 C6 0.4(17) . . . .
C11 N1 C12 N2 -3.5(10) . . . .
C11 N1 C12 C19 168.8(8) . . . .
C11 C6 C7 C8 -0.8(17) . . . .
C12 N1 C11 C6 1.3(10) . . . .
C12 N1 C11 C10 -175.1(11) . . . .
C12 N2 C6 C7 173.7(11) . . . .
C12 N2 C6 C11 -3.4(11) . . . .
C12 N2 C13 C14 67.4(12) . . . .
C12 N2 C13 C18 -112.0(11) . . . .
C12 C19 C20 C21 173.8(8) . . . .
C12 C19 C24 Ir1 6.7(9) . . . .
C12 C19 C24 C23 -174.4(7) . . . .
C13 N2 C6 C7 -9.8(18) . . . .
C13 N2 C6 C11 173.1(9) . . . .
C13 N2 C12 N1 -172.0(9) . . . .
C13 N2 C12 C19 17.0(15) . . . .
C13 C14 C15 C16 2.2(14) . . . .
C14 C13 C18 C17 2.6(14) . . . .
C14 C15 C16 C17 -4.3(16) . . . .
C15 C16 C17 C18 5.4(17) . . . .
C16 C17 C18 C13 -4.4(15) . . . .
C18 C13 C14 C15 -1.5(14) . . . .
C19 C20 C21 C22 -1.2(13) . . . .
C19 C20 C21 C25 175.7(9) . . . .
C20 C19 C24 Ir1 -179.2(7) . . . .
C20 C19 C24 C23 -0.4(12) . . . .
C20 C21 C22 C23 1.2(13) . . . .
C21 C22 C23 C24 -0.8(13) . . . .
C22 C23 C24 Ir1 179.1(6) . . . .
C22 C23 C24 C19 0.4(12) . . . .
C24 C19 C20 C21 0.8(13) . . . .
C25 C21 C22 C23 -175.8(9) . . . .
C26 N4 C32 N3 2.3(9) . . . .
C26 N4 C32 C39 -173.6(8) . . . .
C26 N4 C33 C34 82.0(10) . . . .
C26 N4 C33 C38 -100.1(9) . . . .
C26 C27 C28 C29 -0.1(13) . . . .
C27 C26 C31 N3 179.7(7) . . . .
C27 C26 C31 C30 -0.7(13) . . . .
C27 C28 C29 C30 0.5(14) . . . .
C28 C29 C30 C31 -1.0(13) . . . .
C29 C30 C31 N3 -179.5(8) . . . .
C29 C30 C31 C26 1.1(13) . . . .
C31 N3 C32 N4 -1.6(9) . . . .
C31 N3 C32 C39 174.9(6) . . . .
C31 C26 C27 C28 0.2(12) . . . .
C32 N3 C31 C26 0.3(8) . . . .
C32 N3 C31 C30 -179.2(9) . . . .
C32 N4 C26 C27 179.5(8) . . . .
C32 N4 C26 C31 -2.0(8) . . . .
C32 N4 C33 C34 -97.1(10) . . . .
C32 N4 C33 C38 80.8(10) . . . .
C32 C39 C40 C41 176.2(7) . . . .
C32 C39 C44 Ir1 1.2(9) . . . .
C32 C39 C44 C43 -177.5(7) . . . .
C33 N4 C26 C27 0.2(13) . . . .
C33 N4 C26 C31 178.7(7) . . . .
C33 N4 C32 N3 -178.5(7) . . . .
C33 N4 C32 C39 5.6(13) . . . .
C33 C34 C35 C36 0.1(13) . . . .
C34 C33 C38 C37 -0.8(13) . . . .
C34 C35 C36 C37 1.6(14) . . . .
C35 C36 C37 C38 -2.9(14) . . . .
C36 C37 C38 C33 2.5(13) . . . .
C38 C33 C34 C35 -0.5(12) . . . .
C39 C40 C41 C42 -0.1(13) . . . .
C39 C40 C41 C45 -174.9(8) . . . .
C40 C39 C44 Ir1 178.3(6) . . . .
C40 C39 C44 C43 -0.4(12) . . . .
C40 C41 C42 C43 1.4(14) . . . .
C41 C42 C43 C44 -2.4(14) . . . .
C42 C43 C44 Ir1 -176.6(7) . . . .
C42 C43 C44 C39 1.8(13) . . . .
C44 C39 C40 C41 -0.4(12) . . . .
C45 C41 C42 C43 176.4(8) . . . .
C46 C47 C48 O4 4(2) . . . .
C46 C47 C48 C50 178.8(10) . . . .
C49 C46 C47 C48 175.7(10) . . . .
C51 N8 C57 N7 1.5(9) . . . .
C51 N8 C57 C64 -175.2(8) . . . .
C51 N8 C58 C59 -90.4(10) . . . .
C51 N8 C58 C63 85.8(10) . . . .
C51 C52 C53 C54 -1.2(13) . . . .
C52 C51 C56 N7 179.9(7) . . . .
C52 C51 C56 C55 -3.8(12) . . . .
C52 C53 C54 C55 -0.7(13) . . . .
C53 C54 C55 C56 0.5(13) . . . .
C54 C55 C56 N7 176.9(8) . . . .
C54 C55 C56 C51 1.7(12) . . . .
C56 N7 C57 N8 -0.6(9) . . . .
C56 N7 C57 C64 176.7(6) . . . .
C56 C51 C52 C53 3.5(13) . . . .
C57 N7 C56 C51 -0.6(9) . . . .
C57 N7 C56 C55 -176.2(9) . . . .
C57 N8 C51 C52 180.0(9) . . . .
C57 N8 C51 C56 -1.8(8) . . . .
C57 N8 C58 C59 89.2(10) . . . .
C57 N8 C58 C63 -94.5(11) . . . .
C57 C64 C65 C66 177.0(8) . . . .
C57 C64 C69 Ir2 2.4(9) . . . .
C57 C64 C69 C68 -175.9(7) . . . .
C58 N8 C51 C52 -0.3(14) . . . .
C58 N8 C51 C56 178.0(7) . . . .
C58 N8 C57 N7 -178.2(8) . . . .
C58 N8 C57 C64 5.1(14) . . . .
C58 C59 C60 C61 -0.2(14) . . . .
C59 C58 C63 C62 0.2(14) . . . .
C59 C60 C61 C62 1.0(15) . . . .
C60 C61 C62 C63 -1.2(15) . . . .
C61 C62 C63 C58 0.5(14) . . . .
C63 C58 C59 C60 -0.4(14) . . . .
C64 C65 C66 C67 1.1(13) . . . .
C64 C65 C66 C70 -179.4(8) . . . .
C65 C64 C69 Ir2 -178.7(6) . . . .
C65 C64 C69 C68 2.9(12) . . . .
C65 C66 C67 C68 -2.0(13) . . . .
C66 C67 C68 C69 3.6(13) . . . .
C67 C68 C69 Ir2 177.9(6) . . . .
C67 C68 C69 C64 -3.9(12) . . . .
C69 C64 C65 C66 -1.7(13) . . . .
C70 C66 C67 C68 178.5(8) . . . .
C71 N9 C77 N10 -0.1(10) . . . .
C71 N9 C77 C78 179.1(7) . . . .
C71 C72 C73 C74 -1.6(17) . . . .
C72 C71 C76 N10 175.6(8) . . . .
C72 C71 C76 C75 -1.3(14) . . . .
C72 C73 C74 C75 -0.4(18) . . . .
C73 C74 C75 C76 1.6(17) . . . .
C74 C75 C76 N10 -176.7(10) . . . .
C74 C75 C76 C71 -0.7(16) . . . .
C76 N10 C77 N9 -0.5(10) . . . .
C76 N10 C77 C78 -179.5(9) . . . .
C76 N10 C85A C90A 114.0(9) . . . .
C76 N10 C85A C86A -62.5(11) . . . .
C76 N10 C85B C86B -88(2) . . . .
C76 N10 C85B C90B 93(2) . . . .
C76 C71 C72 C73 2.4(14) . . . .
C77 N9 C71 C72 -175.4(10) . . . .
C77 N9 C71 C76 0.7(10) . . . .
C77 N10 C76 C71 0.8(10) . . . .
C77 N10 C76 C75 177.2(10) . . . .
C77 N10 C85A C90A -69.0(13) . . . .
C77 N10 C85A C86A 114.5(10) . . . .
C77 N10 C85B C86B 122.4(17) . . . .
C77 N10 C85B C90B -57(3) . . . .
C77 C78 C79 C80 176.9(8) . . . .
C77 C78 C83 Ir2 -3.1(9) . . . .
C77 C78 C83 C82 -178.4(7) . . . .
C78 C79 C80 C81 2.9(13) . . . .
C78 C79 C80 C84 -176.2(8) . . . .
C79 C78 C83 Ir2 177.0(7) . . . .
C79 C78 C83 C82 1.6(11) . . . .
C79 C80 C81 C82 -1.2(13) . . . .
C80 C81 C82 C83 -0.4(13) . . . .
C81 C82 C83 Ir2 -174.6(6) . . . .
C81 C82 C83 C78 0.2(11) . . . .
C83 C78 C79 C80 -3.1(13) . . . .
C84 C80 C81 C82 177.9(8) . . . .
C85A N10 C76 C71 178.6(9) . . . .
C85A N10 C76 C75 -5.0(16) . . . .
C85A N10 C77 N9 -177.8(10) . . . .
C85A N10 C77 C78 3.2(17) . . . .
C85A N10 C85B C86B 0(2) . . . .
C85A N10 C85B C90B -180(5) . . . .
C85A C90A C89A C88A 0.0 . . . .
C90A C85A C86A C87A 0.0 . . . .
C90A C89A C88A C87A 0.0 . . . .
C89A C88A C87A C86A 0.0 . . . .
C88A C87A C86A C85A 0.0 . . . .
C86A C85A C90A C89A 0.0 . . . .
C85B N10 C76 C71 -153.0(12) . . . .
C85B N10 C76 C75 23.4(18) . . . .
C85B N10 C77 N9 154.0(12) . . . .
C85B N10 C77 C78 -25.1(17) . . . .
C85B N10 C85A C90A 6(3) . . . .
C85B N10 C85A C86A -171(4) . . . .
C85B C86B C87B C88B 8(4) . . . .
C86B C85B C90B C89B 0(3) . . . .
C86B C87B C88B C89B -2(4) . . . .
C87B C88B C89B C90B -5(4) . . . .
C88B C89B C90B C85B 6(3) . . . .
C90B C85B C86B C87B -7(4) . . . .
