#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:27:59 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707494.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_7707494
loop_
_publ_author_name
'Jinsenji, Yoshiki'
'Takimoto, Kazuyoshi'
'Yoshida, Jun'
'Mori, Shigeki'
'Watanabe, Yutaka'
'Sato, Hisako'
_publ_section_title
;
 Effects of geometrical isomerism on emissive behaviour of heteroleptic
 cyclometalated Ir(III) complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8506
_journal_page_last               8511
_journal_paper_doi               10.1039/d1dt00783a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C39 H24 Ir N3 O2, 1.18(C H2 Cl2), 0.32(C6 H14)'
_chemical_formula_sum            'C42.1 H30.85 Cl2.36 Ir N3 O2'
_chemical_formula_weight         886.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-18 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.475(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.15927(16)
_cell_length_b                   27.4078(5)
_cell_length_c                   14.7784(3)
_cell_measurement_reflns_used    42025
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      2.04
_cell_volume                     3622.31(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62123
_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         28.000
_diffrn_reflns_theta_min         2.049
_exptl_absorpt_coefficient_mu    3.901
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1750
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 7002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         17491
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0448P)²+7.8015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                16041
_reflns_number_total             17491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00783a2.cif
_cod_data_source_block           shelxl_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7707490--7707494.cif.'
_cod_original_formula_sum        'C42.10 H30.85 Cl2.36 Ir N3 O2'
_cod_database_code               7707494
_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   0.926
_shelx_estimated_absorpt_t_min   0.696
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C79 = Cl2-C79
 1.78 with sigma of 0.02
 Cl3-C80 = Cl4-C80
 1.78 with sigma of 0.02
 Cl5-C87 = Cl6-C87
 1.78 with sigma of 0.02
 C81-C82 = C82-C83 = C83-C84 = C84-C85 = C85-C86
 1.55 with sigma of 0.02
 Cl1-Cl2
 2.85 with sigma of 0.04
 Cl3-Cl4
 2.85 with sigma of 0.04
 Cl5-Cl6
 2.85 with sigma of 0.04
 C81-C83 = C82-C84 = C83-C85 = C84-C86
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C79: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Cl3 \\sim Cl4 \\sim C80: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Cl5 \\sim Cl6 \\sim C87: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(Cl3) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(Cl5) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl1, Cl2, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, Cl4, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl6, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C81, C82, C83, C84, C85, C86
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl5)=Sof(Cl6)=Sof(C87)=Sof(H87A)=Sof(H87B)=1-FVAR(1)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=
 Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C80(H80A,H80B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,
 H84B), C85(H85A,H85B), C87(H87A,H87B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38),
 C39(H39), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51),
  C52(H52), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63),
 C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C76(H76),
  C77(H77), C78(H78)
6.c Idealised Me refined with riding coordinates:
 C81(H81A,H81B,H81C), C86(H86A,H86B,H86C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.48998(3) 0.42129(2) 0.73313(2) 0.02045(9) Uani 1 1 d . . . . .
Ir2 Ir 0.37691(4) 0.61186(2) 0.23048(2) 0.02281(9) Uani 1 1 d . . . . .
O1 O 0.6130(7) 0.5144(3) 0.5273(5) 0.0367(18) Uani 1 1 d . . . . .
O2 O 0.5271(8) 0.3730(3) 0.6349(5) 0.0311(16) Uani 1 1 d . . . . .
O3 O 0.2649(7) 0.5402(3) 0.4651(5) 0.043(2) Uani 1 1 d . . . . .
O4 O 0.2879(7) 0.5468(2) 0.1755(5) 0.0329(16) Uani 1 1 d . . . . .
N1 N 0.7108(8) 0.4051(3) 0.8080(5) 0.0218(16) Uani 1 1 d . . . . .
N2 N 0.4320(8) 0.4649(3) 0.8301(5) 0.0198(15) Uani 1 1 d . . . . .
N3 N 0.5650(8) 0.4791(3) 0.6543(6) 0.0273(18) Uani 1 1 d . . . . .
N4 N 0.4829(8) 0.6741(3) 0.2819(5) 0.0249(17) Uani 1 1 d . . . . .
N5 N 0.1628(8) 0.6440(3) 0.1715(5) 0.0217(16) Uani 1 1 d . . . . .
N6 N 0.3171(8) 0.5914(3) 0.3583(6) 0.0311(19) Uani 1 1 d . . . . .
C1 C 0.7167(10) 0.3635(3) 0.8601(6) 0.0198(18) Uani 1 1 d . . . . .
C2 C 0.5758(9) 0.3406(3) 0.8595(6) 0.0210(18) Uani 1 1 d . . . . .
C3 C 0.4449(9) 0.3628(3) 0.8046(6) 0.0177(16) Uani 1 1 d . . . . .
C4 C 0.3103(10) 0.3394(3) 0.8075(7) 0.0260(19) Uani 1 1 d . . . . .
H4 H 0.219010 0.353117 0.774394 0.031 Uiso 1 1 calc R . . . .
C5 C 0.3064(11) 0.2963(4) 0.8580(7) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.212594 0.281335 0.857354 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4355(11) 0.2748(4) 0.9087(7) 0.029(2) Uani 1 1 d . . . . .
H6 H 0.430073 0.245453 0.941927 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5745(10) 0.2970(3) 0.9105(6) 0.0227(18) Uani 1 1 d . . . . .
C8 C 0.7127(10) 0.2772(3) 0.9608(6) 0.0245(19) Uani 1 1 d . . . . .
H8 H 0.711513 0.247574 0.994095 0.029 Uiso 1 1 calc R . . . .
C9 C 0.8450(10) 0.2994(4) 0.9623(7) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.934569 0.285340 0.996953 0.035 Uiso 1 1 calc R . . . .
C10 C 0.8519(10) 0.3444(3) 0.9117(7) 0.0246(19) Uani 1 1 d . . . . .
C11 C 0.9855(11) 0.3698(4) 0.9098(7) 0.032(2) Uani 1 1 d . . . . .
H11 H 1.079265 0.357829 0.942777 0.038 Uiso 1 1 calc R . . . .
C12 C 0.9772(10) 0.4117(3) 0.8598(8) 0.033(2) Uani 1 1 d . . . . .
H12 H 1.065180 0.430049 0.860031 0.039 Uiso 1 1 calc R . . . .
C13 C 0.8384(9) 0.4280(3) 0.8075(6) 0.0262(19) Uani 1 1 d . . . . .
H13 H 0.836144 0.456415 0.770505 0.031 Uiso 1 1 calc R . . . .
C14 C 0.2955(9) 0.4878(3) 0.8022(7) 0.0224(19) Uani 1 1 d . . . . .
C15 C 0.2129(9) 0.4734(3) 0.7122(7) 0.0240(19) Uani 1 1 d . . . . .
C16 C 0.2777(10) 0.4356(4) 0.6663(6) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.1911(10) 0.4198(5) 0.5831(6) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.227382 0.394566 0.549754 0.046 Uiso 1 1 calc R . . . .
C18 C 0.0486(11) 0.4407(5) 0.5467(7) 0.042(3) Uani 1 1 d . . . . .
H18 H -0.008597 0.428761 0.489590 0.051 Uiso 1 1 calc R . . . .
C19 C -0.0080(11) 0.4768(5) 0.5903(8) 0.039(3) Uani 1 1 d . . . . .
H19 H -0.102182 0.490642 0.562762 0.046 Uiso 1 1 calc R . . . .
C20 C 0.0712(10) 0.4941(4) 0.6762(7) 0.031(2) Uani 1 1 d . . . . .
C21 C 0.0206(10) 0.5312(4) 0.7325(8) 0.034(2) Uani 1 1 d . . . . .
H21 H -0.070754 0.547752 0.708360 0.041 Uiso 1 1 calc R . . . .
C22 C 0.0976(11) 0.5430(4) 0.8168(8) 0.034(2) Uani 1 1 d . . . . .
H22 H 0.058150 0.567234 0.850749 0.041 Uiso 1 1 calc R . . . .
C23 C 0.2379(10) 0.5205(3) 0.8587(8) 0.031(2) Uani 1 1 d . . . . .
C24 C 0.3210(11) 0.5276(3) 0.9486(8) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.286368 0.549482 0.989171 0.041 Uiso 1 1 calc R . . . .
C25 C 0.4526(11) 0.5029(3) 0.9784(7) 0.031(2) Uani 1 1 d . . . . .
H25 H 0.507429 0.506511 1.040436 0.037 Uiso 1 1 calc R . . . .
C26 C 0.5060(10) 0.4722(3) 0.9168(7) 0.0246(19) Uani 1 1 d . . . . .
H26 H 0.598810 0.455997 0.937866 0.030 Uiso 1 1 calc R . . . .
C27 C 0.5749(10) 0.4726(4) 0.5681(7) 0.032(2) Uani 1 1 d . . . . .
C28 C 0.6002(10) 0.5289(4) 0.6749(7) 0.030(2) Uani 1 1 d . . . . .
C29 C 0.6132(11) 0.5558(4) 0.7545(8) 0.037(3) Uani 1 1 d . . . . .
H29 H 0.593952 0.542137 0.809836 0.045 Uiso 1 1 calc R . . . .
C30 C 0.6570(12) 0.6052(5) 0.7493(8) 0.043(3) Uani 1 1 d . . . . .
H30 H 0.668699 0.625496 0.802471 0.052 Uiso 1 1 calc R . . . .
C31 C 0.6830(12) 0.6241(4) 0.6669(9) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.710917 0.657455 0.665750 0.053 Uiso 1 1 calc R . . . .
C32 C 0.6709(11) 0.5980(4) 0.5893(8) 0.043(3) Uani 1 1 d . . . . .
H32 H 0.689784 0.611383 0.533633 0.051 Uiso 1 1 calc R . . . .
C33 C 0.6287(10) 0.5497(4) 0.5964(7) 0.034(3) Uani 1 1 d . . . . .
C34 C 0.5610(10) 0.4288(5) 0.5128(6) 0.035(3) Uani 1 1 d . . . . .
C35 C 0.5379(11) 0.3824(4) 0.5499(6) 0.030(2) Uani 1 1 d . . . . .
C36 C 0.5292(13) 0.3426(5) 0.4902(8) 0.045(3) Uani 1 1 d . . . . .
H36 H 0.511527 0.311178 0.512766 0.054 Uiso 1 1 calc R . . . .
C37 C 0.5453(18) 0.3468(6) 0.3993(9) 0.064(4) Uani 1 1 d . . . . .
H37 H 0.538239 0.318926 0.360425 0.077 Uiso 1 1 calc R . . . .
C38 C 0.573(2) 0.3950(7) 0.3649(10) 0.074(5) Uani 1 1 d . . . . .
H38 H 0.586264 0.398912 0.303204 0.089 Uiso 1 1 calc R . . . .
C39 C 0.5811(14) 0.4348(6) 0.4223(8) 0.055(4) Uani 1 1 d . . . . .
H39 H 0.600049 0.466283 0.400623 0.066 Uiso 1 1 calc R . . . .
C40 C 0.6280(10) 0.6675(4) 0.3318(6) 0.026(2) Uani 1 1 d . . . . .
C41 C 0.6805(9) 0.6186(4) 0.3315(5) 0.025(2) Uani 1 1 d . . . . .
C42 C 0.5812(10) 0.5834(4) 0.2789(6) 0.027(2) Uani 1 1 d . . . . .
C43 C 0.6404(11) 0.5371(4) 0.2764(8) 0.040(3) Uani 1 1 d . . . . .
H43 H 0.580303 0.512400 0.241731 0.048 Uiso 1 1 calc R . . . .
C44 C 0.7859(11) 0.5254(4) 0.3233(9) 0.044(3) Uani 1 1 d . . . . .
H44 H 0.820411 0.492859 0.320277 0.052 Uiso 1 1 calc R . . . .
C45 C 0.8786(11) 0.5586(5) 0.3725(8) 0.042(3) Uani 1 1 d . . . . .
H45 H 0.977279 0.549524 0.402582 0.050 Uiso 1 1 calc R . . . .
C46 C 0.8288(10) 0.6067(5) 0.3793(7) 0.035(2) Uani 1 1 d . . . . .
C47 C 0.9167(10) 0.6461(5) 0.4279(7) 0.043(3) Uani 1 1 d . . . . .
H47 H 1.014677 0.639430 0.462535 0.051 Uiso 1 1 calc R . . . .
C48 C 0.8641(12) 0.6922(5) 0.4258(8) 0.041(3) Uani 1 1 d . . . . .
H48 H 0.926917 0.716981 0.458059 0.050 Uiso 1 1 calc R . . . .
C49 C 0.7159(11) 0.7050(5) 0.3764(7) 0.034(3) Uani 1 1 d . . . . .
C50 C 0.6537(12) 0.7519(4) 0.3689(7) 0.038(3) Uani 1 1 d . . . . .
H50 H 0.710094 0.778631 0.398972 0.045 Uiso 1 1 calc R . . . .
C51 C 0.5119(12) 0.7590(4) 0.3183(7) 0.032(2) Uani 1 1 d . . . . .
H51 H 0.469169 0.790783 0.313156 0.038 Uiso 1 1 calc R . . . .
C52 C 0.4294(10) 0.7193(4) 0.2738(6) 0.0260(19) Uani 1 1 d . . . . .
H52 H 0.332380 0.724988 0.236747 0.031 Uiso 1 1 calc R . . . .
C53 C 0.1486(10) 0.6538(3) 0.0799(6) 0.0203(17) Uani 1 1 d . . . . .
C54 C 0.2774(9) 0.6453(3) 0.0423(6) 0.0192(16) Uani 1 1 d . . . . .
C55 C 0.4079(10) 0.6276(3) 0.1024(6) 0.0226(18) Uani 1 1 d . . . . .
C56 C 0.5340(10) 0.6233(3) 0.0655(6) 0.027(2) Uani 1 1 d . . . . .
H56 H 0.625980 0.613505 0.104349 0.032 Uiso 1 1 calc R . . . .
C57 C 0.5280(11) 0.6331(4) -0.0283(7) 0.032(2) Uani 1 1 d . . . . .
H57 H 0.616382 0.629271 -0.051452 0.038 Uiso 1 1 calc R . . . .
C58 C 0.4008(11) 0.6478(3) -0.0874(6) 0.028(2) Uani 1 1 d . . . . .
H58 H 0.399533 0.653221 -0.151019 0.034 Uiso 1 1 calc R . . . .
C59 C 0.2686(10) 0.6550(3) -0.0523(6) 0.0225(18) Uani 1 1 d . . . . .
C60 C 0.1268(11) 0.6715(3) -0.1088(6) 0.027(2) Uani 1 1 d . . . . .
H60 H 0.118060 0.676354 -0.173402 0.032 Uiso 1 1 calc R . . . .
C61 C 0.0085(11) 0.6799(3) -0.0715(7) 0.028(2) Uani 1 1 d . . . . .
H61 H -0.081626 0.691318 -0.110183 0.034 Uiso 1 1 calc R . . . .
C62 C 0.0136(10) 0.6723(3) 0.0258(6) 0.0226(18) Uani 1 1 d . . . . .
C63 C -0.1036(11) 0.6822(4) 0.0709(7) 0.030(2) Uani 1 1 d . . . . .
H63 H -0.194152 0.696023 0.036957 0.036 Uiso 1 1 calc R . . . .
C64 C -0.0884(10) 0.6722(4) 0.1630(7) 0.029(2) Uani 1 1 d . . . . .
H64 H -0.167969 0.678166 0.193560 0.035 Uiso 1 1 calc R . . . .
C65 C 0.0479(10) 0.6530(4) 0.2110(7) 0.028(2) Uani 1 1 d . . . . .
H65 H 0.059019 0.645904 0.275085 0.034 Uiso 1 1 calc R . . . .
C66 C 0.2853(10) 0.5467(4) 0.3755(8) 0.034(3) Uani 1 1 d . . . . .
C67 C 0.3172(9) 0.6187(5) 0.4413(6) 0.037(3) Uani 1 1 d . . . . .
C68 C 0.3330(11) 0.6680(5) 0.4623(7) 0.037(3) Uani 1 1 d . . . . .
H68 H 0.352907 0.691389 0.419162 0.044 Uiso 1 1 calc R . . . .
C69 C 0.3178(13) 0.6810(6) 0.5518(8) 0.050(3) Uani 1 1 d . . . . .
H69 H 0.329221 0.714282 0.569852 0.060 Uiso 1 1 calc R . . . .
C70 C 0.2875(13) 0.6481(6) 0.6132(8) 0.047(3) Uani 1 1 d . . . . .
H70 H 0.277644 0.659222 0.672491 0.057 Uiso 1 1 calc R . . . .
C71 C 0.2703(11) 0.5995(6) 0.5936(7) 0.053(4) Uani 1 1 d . . . . .
H71 H 0.250001 0.576551 0.637559 0.063 Uiso 1 1 calc R . . . .
C72 C 0.2846(10) 0.5854(5) 0.5048(8) 0.041(3) Uani 1 1 d . . . . .
C73 C 0.2604(12) 0.5053(4) 0.3160(9) 0.042(3) Uani 1 1 d . . . . .
C74 C 0.2648(10) 0.5083(4) 0.2202(8) 0.035(2) Uani 1 1 d . . . . .
C75 C 0.2341(14) 0.4648(4) 0.1684(10) 0.049(3) Uani 1 1 d . . . . .
H75 H 0.236473 0.465604 0.104456 0.059 Uiso 1 1 calc R . . . .
C76 C 0.2011(16) 0.4215(6) 0.2056(13) 0.076(5) Uani 1 1 d . . . . .
H76 H 0.183238 0.392657 0.169276 0.092 Uiso 1 1 calc R . . . .
C77 C 0.1947(18) 0.4216(7) 0.3027(14) 0.090(6) Uani 1 1 d . . . . .
H77 H 0.168823 0.392350 0.329903 0.108 Uiso 1 1 calc R . . . .
C78 C 0.2239(15) 0.4615(5) 0.3551(12) 0.059(4) Uani 1 1 d . . . . .
H78 H 0.220089 0.460247 0.418787 0.071 Uiso 1 1 calc R . . . .
Cl1 Cl 0.9219(4) 0.28102(15) 0.7046(3) 0.0668(9) Uani 1 1 d D U . . .
Cl2 Cl 0.9277(5) 0.31482(17) 0.5181(3) 0.0770(12) Uani 1 1 d D U . . .
C79 C 0.9017(15) 0.3325(6) 0.6286(9) 0.067(4) Uani 1 1 d D U . . .
H79A H 0.800786 0.346781 0.622631 0.080 Uiso 1 1 calc R . . . .
H79B H 0.976273 0.357730 0.654937 0.080 Uiso 1 1 calc R . . . .
Cl3 Cl 0.8318(6) 0.4651(2) 0.1065(4) 0.115(2) Uani 1 1 d D U . . .
Cl4 Cl 0.8692(6) 0.5462(2) -0.0121(4) 0.1100(19) Uani 1 1 d D U . . .
C80 C 0.8833(15) 0.5293(6) 0.1118(11) 0.087(5) Uani 1 1 d D U . . .
H80A H 0.986345 0.534089 0.148421 0.105 Uiso 1 1 calc R . . . .
H80B H 0.813549 0.548950 0.139676 0.105 Uiso 1 1 calc R . . . .
C81 C 1.190(3) 0.2627(12) 0.354(2) 0.102(8) Uani 0.641(8) 1 d D U P A 1
H81A H 1.240136 0.249461 0.307139 0.153 Uiso 0.641(8) 1 calc R . P A 1
H81B H 1.227800 0.246556 0.413384 0.153 Uiso 0.641(8) 1 calc R . P A 1
H81C H 1.208596 0.297856 0.360420 0.153 Uiso 0.641(8) 1 calc R . P A 1
C82 C 1.024(3) 0.2539(10) 0.3239(19) 0.100(6) Uani 0.641(8) 1 d D U P A 1
H82A H 0.977760 0.248987 0.377973 0.120 Uiso 0.641(8) 1 calc R . P A 1
H82B H 1.002300 0.225119 0.282588 0.120 Uiso 0.641(8) 1 calc R . P A 1
C83 C 0.968(3) 0.3004(11) 0.273(2) 0.108(6) Uani 0.641(8) 1 d D U P A 1
H83A H 0.989373 0.327577 0.317583 0.130 Uiso 0.641(8) 1 calc R . P A 1
H83B H 1.028496 0.305993 0.225675 0.130 Uiso 0.641(8) 1 calc R . P A 1
C84 C 0.808(3) 0.3041(11) 0.2248(18) 0.107(6) Uani 0.641(8) 1 d D U P A 1
H84A H 0.784306 0.276528 0.180682 0.128 Uiso 0.641(8) 1 calc R . P A 1
H84B H 0.746103 0.300037 0.271598 0.128 Uiso 0.641(8) 1 calc R . P A 1
C85 C 0.764(4) 0.3488(12) 0.175(2) 0.122(7) Uani 0.641(8) 1 d D U P A 1
H85A H 0.830476 0.349836 0.130296 0.146 Uiso 0.641(8) 1 calc R . P A 1
H85B H 0.803067 0.374131 0.221444 0.146 Uiso 0.641(8) 1 calc R . P A 1
C86 C 0.610(3) 0.3737(11) 0.1159(14) 0.094(7) Uani 0.641(8) 1 d D U P A 1
H86A H 0.604102 0.369169 0.049480 0.141 Uiso 0.641(8) 1 calc R . P A 1
H86B H 0.610069 0.408659 0.129963 0.141 Uiso 0.641(8) 1 calc R . P A 1
H86C H 0.523329 0.358213 0.133135 0.141 Uiso 0.641(8) 1 calc R . P A 1
Cl5 Cl 0.417(2) 0.2368(4) 0.2362(12) 0.119(6) Uani 0.359(8) 1 d D U P A 2
Cl6 Cl 0.2467(11) 0.2905(3) 0.1067(6) 0.051(3) Uani 0.359(8) 1 d D U P A 2
C87 C 0.249(5) 0.2752(16) 0.224(2) 0.090(8) Uani 0.359(8) 1 d D U P A 2
H87A H 0.159567 0.256564 0.230871 0.109 Uiso 0.359(8) 1 calc R . P A 2
H87B H 0.263989 0.303830 0.265417 0.109 Uiso 0.359(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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Ir1 N1 87.1(3) . . ?
O2 Ir1 N3 88.3(3) . . ?
N1 Ir1 N3 93.2(3) . . ?
N2 Ir1 O2 173.6(3) . . ?
N2 Ir1 N1 96.9(3) . . ?
N2 Ir1 N3 96.4(3) . . ?
C3 Ir1 O2 86.6(3) . . ?
C3 Ir1 N1 80.9(3) . . ?
C3 Ir1 N2 89.1(3) . . ?
C3 Ir1 N3 172.4(3) . . ?
C3 Ir1 C16 97.3(4) . . ?
C16 Ir1 O2 94.0(3) . . ?
C16 Ir1 N1 177.8(3) . . ?
C16 Ir1 N2 81.9(3) . . ?
C16 Ir1 N3 88.8(3) . . ?
O4 Ir2 N5 86.9(3) . . ?
O4 Ir2 N6 88.1(3) . . ?
N4 Ir2 O4 174.7(3) . . ?
N4 Ir2 N5 97.3(3) . . ?
N4 Ir2 N6 94.7(3) . . ?
N6 Ir2 N5 94.6(3) . . ?
C42 Ir2 O4 93.6(4) . . ?
C42 Ir2 N4 82.0(4) . . ?
C42 Ir2 N5 176.5(3) . . ?
C42 Ir2 N6 88.9(3) . . ?
C42 Ir2 C55 96.2(4) . . ?
C55 Ir2 O4 86.5(3) . . ?
C55 Ir2 N4 91.0(3) . . ?
C55 Ir2 N5 80.4(3) . . ?
C55 Ir2 N6 172.8(3) . . ?
C27 O1 C33 104.7(8) . . ?
C35 O2 Ir1 127.8(7) . . ?
C72 O3 C66 105.0(8) . . ?
C74 O4 Ir2 127.2(7) . . ?
C1 N1 Ir1 112.5(5) . . ?
C13 N1 Ir1 129.6(6) . . ?
C13 N1 C1 117.9(7) . . ?
C14 N2 Ir1 114.6(6) . . ?
C26 N2 Ir1 127.9(6) . . ?
C26 N2 C14 117.4(8) . . ?
C27 N3 Ir1 121.4(7) . . ?
C27 N3 C28 106.1(8) . . ?
C28 N3 Ir1 132.3(6) . . ?
C40 N4 Ir2 114.5(7) . . ?
C52 N4 Ir2 127.9(6) . . ?
C52 N4 C40 117.6(8) . . ?
C53 N5 Ir2 111.6(6) . . ?
C65 N5 Ir2 129.3(6) . . ?
C65 N5 C53 119.0(8) . . ?
C66 N6 Ir2 121.9(8) . . ?
C66 N6 C67 106.4(9) . . ?
C67 N6 Ir2 131.4(7) . . ?
N1 C1 C2 115.8(8) . . ?
N1 C1 C10 122.5(8) . . ?
C10 C1 C2 121.8(8) . . ?
C3 C2 C1 117.4(8) . . ?
C7 C2 C1 118.6(8) . . ?
C7 C2 C3 124.0(8) . . ?
C2 C3 Ir1 113.3(6) . . ?
C4 C3 Ir1 131.6(7) . . ?
C4 C3 C2 115.1(8) . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(9) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(9) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(9) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C8 119.3(8) . . ?
C6 C7 C2 117.9(8) . . ?
C6 C7 C8 122.8(9) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(8) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(8) . . ?
C10 C9 H9 119.6 . . ?
C1 C10 C9 117.6(8) . . ?
C1 C10 C11 118.1(8) . . ?
C11 C10 C9 124.3(8) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(9) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(9) . . ?
C13 C12 H12 119.9 . . ?
N1 C13 C12 122.6(8) . . ?
N1 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N2 C14 C15 114.4(8) . . ?
N2 C14 C23 123.0(9) . . ?
C23 C14 C15 122.5(8) . . ?
C16 C15 C14 116.6(8) . . ?
C20 C15 C14 119.7(9) . . ?
C20 C15 C16 123.6(9) . . ?
C15 C16 Ir1 111.2(7) . . ?
C17 C16 Ir1 132.9(8) . . ?
C17 C16 C15 115.5(9) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(11) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(11) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(10) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C21 116.6(9) . . ?
C19 C20 C15 117.3(10) . . ?
C19 C20 C21 126.1(9) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.3(9) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 118.5 . . ?
C21 C22 C23 122.9(10) . . ?
C23 C22 H22 118.5 . . ?
C14 C23 C22 115.6(10) . . ?
C24 C23 C14 117.2(9) . . ?
C24 C23 C22 127.2(10) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(9) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(10) . . ?
C26 C25 H25 120.2 . . ?
N2 C26 C25 122.6(8) . . ?
N2 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
O1 C27 C34 116.4(9) . . ?
N3 C27 O1 113.1(10) . . ?
N3 C27 C34 130.4(10) . . ?
C29 C28 N3 132.4(9) . . ?
C33 C28 N3 107.2(10) . . ?
C33 C28 C29 120.4(10) . . ?
C28 C29 H29 122.0 . . ?
C28 C29 C30 116.1(9) . . ?
C30 C29 H29 122.0 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(12) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 118.2 . . ?
C32 C31 C30 123.6(11) . . ?
C32 C31 H31 118.2 . . ?
C31 C32 H32 122.6 . . ?
C31 C32 C33 114.7(10) . . ?
C33 C32 H32 122.6 . . ?
C28 C33 O1 108.9(9) . . ?
C28 C33 C32 124.7(12) . . ?
C32 C33 O1 126.4(9) . . ?
C35 C34 C27 122.0(8) . . ?
C39 C34 C27 115.5(11) . . ?
C39 C34 C35 122.4(11) . . ?
O2 C35 C34 126.6(9) . . ?
O2 C35 C36 116.7(10) . . ?
C36 C35 C34 116.7(9) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 C35 123.0(13) . . ?
C37 C36 H36 118.5 . . ?
C36 C37 H37 120.8 . . ?
C36 C37 C38 118.5(13) . . ?
C38 C37 H37 120.8 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.5(12) . . ?
C39 C38 H38 120.3 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 119.9(14) . . ?
C38 C39 H39 120.0 . . ?
N4 C40 C41 114.1(9) . . ?
C49 C40 N4 123.3(10) . . ?
C49 C40 C41 122.6(9) . . ?
C40 C41 C42 117.4(8) . . ?
C40 C41 C46 120.0(10) . . ?
C46 C41 C42 122.5(10) . . ?
C41 C42 Ir2 111.3(7) . . ?
C43 C42 Ir2 133.4(8) . . ?
C43 C42 C41 115.2(9) . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C44 122.3(11) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.3(11) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(10) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C47 116.4(11) . . ?
C45 C46 C41 117.9(11) . . ?
C45 C46 C47 125.7(10) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.1(10) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122.2(11) . . ?
C49 C48 H48 118.9 . . ?
C40 C49 C48 116.7(11) . . ?
C40 C49 C50 117.4(9) . . ?
C50 C49 C48 125.9(10) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(10) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(10) . . ?
C52 C51 H51 120.1 . . ?
N4 C52 C51 122.0(9) . . ?
N4 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
N5 C53 C54 116.5(8) . . ?
N5 C53 C62 121.3(8) . . ?
C62 C53 C54 122.2(8) . . ?
C55 C54 C53 118.0(8) . . ?
C59 C54 C53 118.7(8) . . ?
C59 C54 C55 123.3(8) . . ?
C54 C55 Ir2 113.1(6) . . ?
C56 C55 Ir2 130.4(7) . . ?
C56 C55 C54 116.5(8) . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.0(9) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 118.7 . . ?
C58 C57 C56 122.5(9) . . ?
C58 C57 H57 118.7 . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 119.0(8) . . ?
C59 C58 H58 120.5 . . ?
C54 C59 C58 117.5(8) . . ?
C54 C59 C60 118.8(8) . . ?
C58 C59 C60 123.7(8) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.2(9) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.0 . . ?
C60 C61 C62 122.1(9) . . ?
C62 C61 H61 119.0 . . ?
C53 C62 C61 116.8(8) . . ?
C63 C62 C53 117.7(8) . . ?
C63 C62 C61 125.5(8) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.6(9) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 121.0 . . ?
C63 C64 C65 117.9(9) . . ?
C65 C64 H64 121.0 . . ?
N5 C65 C64 123.4(9) . . ?
N5 C65 H65 118.3 . . ?
C64 C65 H65 118.3 . . ?
O3 C66 C73 116.7(9) . . ?
N6 C66 O3 113.1(11) . . ?
N6 C66 C73 130.1(10) . . ?
C68 C67 N6 132.8(9) . . ?
C68 C67 C72 121.0(11) . . ?
C72 C67 N6 106.0(11) . . ?
C67 C68 H68 122.2 . . ?
C67 C68 C69 115.6(10) . . ?
C69 C68 H68 122.2 . . ?
C68 C69 H69 118.7 . . ?
C70 C69 C68 122.6(14) . . ?
C70 C69 H69 118.7 . . ?
C69 C70 H70 118.6 . . ?
C69 C70 C71 122.7(12) . . ?
C71 C70 H70 118.6 . . ?
C70 C71 H71 122.1 . . ?
C70 C71 C72 115.9(10) . . ?
C72 C71 H71 122.1 . . ?
O3 C72 C67 109.5(10) . . ?
O3 C72 C71 128.3(10) . . ?
C67 C72 C71 122.1(13) . . ?
C66 C73 C74 122.1(9) . . ?
C78 C73 C66 116.7(12) . . ?
C78 C73 C74 121.2(13) . . ?
O4 C74 C73 126.9(11) . . ?
O4 C74 C75 116.7(11) . . ?
C75 C74 C73 116.3(10) . . ?
C74 C75 H75 118.3 . . ?
C76 C75 C74 123.4(14) . . ?
C76 C75 H75 118.3 . . ?
C75 C76 H76 121.4 . . ?
C75 C76 C77 117.1(17) . . ?
C77 C76 H76 121.4 . . ?
C76 C77 H77 119.0 . . ?
C78 C77 C76 122.1(14) . . ?
C78 C77 H77 119.0 . . ?
C73 C78 H78 120.1 . . ?
C77 C78 C73 119.9(15) . . ?
C77 C78 H78 120.1 . . ?
Cl1 C79 H79A 109.6 . . ?
Cl1 C79 H79B 109.6 . . ?
Cl2 C79 Cl1 110.3(8) . . ?
Cl2 C79 H79A 109.6 . . ?
Cl2 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
Cl3 C80 Cl4 103.6(9) . . ?
Cl3 C80 H80A 111.0 . . ?
Cl3 C80 H80B 111.0 . . ?
Cl4 C80 H80A 111.0 . . ?
Cl4 C80 H80B 111.0 . . ?
H80A C80 H80B 109.0 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C81 C82 H82A 111.2 . . ?
C81 C82 H82B 111.2 . . ?
C81 C82 C83 103(2) . . ?
H82A C82 H82B 109.1 . . ?
C83 C82 H82A 111.2 . . ?
C83 C82 H82B 111.2 . . ?
C82 C83 H83A 107.5 . . ?
C82 C83 H83B 107.5 . . ?
H83A C83 H83B 107.0 . . ?
C84 C83 C82 119(3) . . ?
C84 C83 H83A 107.5 . . ?
C84 C83 H83B 107.5 . . ?
C83 C84 H84A 108.3 . . ?
C83 C84 H84B 108.3 . . ?
H84A C84 H84B 107.4 . . ?
C85 C84 C83 116(3) . . ?
C85 C84 H84A 108.3 . . ?
C85 C84 H84B 108.3 . . ?
C84 C85 H85A 102.7 . . ?
C84 C85 H85B 102.7 . . ?
C84 C85 C86 138(3) . . ?
H85A C85 H85B 105.0 . . ?
C86 C85 H85A 102.7 . . ?
C86 C85 H85B 102.7 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Cl5 C87 H87A 113.0 . . ?
Cl5 C87 H87B 113.0 . . ?
Cl6 C87 Cl5 93.8(15) . . ?
Cl6 C87 H87A 113.0 . . ?
Cl6 C87 H87B 113.0 . . ?
H87A C87 H87B 110.4 . . ?
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 O2 2.047(7) . ?
Ir1 N1 2.132(7) . ?
Ir1 N2 2.024(8) . ?
Ir1 N3 2.164(7) . ?
Ir1 C3 2.011(8) . ?
Ir1 C16 2.020(9) . ?
Ir2 O4 2.054(7) . ?
Ir2 N4 2.028(8) . ?
Ir2 N5 2.155(7) . ?
Ir2 N6 2.151(8) . ?
Ir2 C42 2.011(9) . ?
Ir2 C55 2.020(9) . ?
O1 C27 1.373(12) . ?
O1 C33 1.392(15) . ?
O2 C35 1.307(11) . ?
O3 C66 1.388(13) . ?
O3 C72 1.368(16) . ?
O4 C74 1.285(12) . ?
N1 C1 1.371(11) . ?
N1 C13 1.327(11) . ?
N2 C14 1.380(11) . ?
N2 C26 1.328(12) . ?
N3 C27 1.309(13) . ?
N3 C28 1.419(14) . ?
N4 C40 1.386(11) . ?
N4 C52 1.328(13) . ?
N5 C53 1.358(11) . ?
N5 C65 1.333(12) . ?
N6 C66 1.298(13) . ?
N6 C67 1.436(14) . ?
C1 C2 1.434(12) . ?
C1 C10 1.407(12) . ?
C2 C3 1.430(12) . ?
C2 C7 1.413(13) . ?
C3 C4 1.399(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(13) . ?
C7 C8 1.430(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.352(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.452(13) . ?
C10 C11 1.413(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.358(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.437(14) . ?
C14 C23 1.403(13) . ?
C15 C16 1.434(14) . ?
C15 C20 1.412(12) . ?
C16 C17 1.381(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.420(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.345(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(16) . ?
C20 C21 1.452(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.332(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.439(13) . ?
C23 C24 1.394(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.403(14) . ?
C26 H26 0.9500 . ?
C27 C34 1.442(16) . ?
C28 C29 1.372(16) . ?
C28 C33 1.367(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.420(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.337(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(16) . ?
C34 C35 1.420(16) . ?
C34 C39 1.398(14) . ?
C35 C36 1.394(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.46(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.37(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.422(15) . ?
C40 C49 1.382(14) . ?
C41 C42 1.436(14) . ?
C41 C46 1.427(12) . ?
C42 C43 1.383(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.400(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.345(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.407(18) . ?
C46 C47 1.442(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.349(18) . ?
C48 H48 0.9500 . ?
C48 C49 1.439(15) . ?
C49 C50 1.401(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.367(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.405(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.428(12) . ?
C53 C62 1.413(12) . ?
C54 C55 1.412(12) . ?
C54 C59 1.408(12) . ?
C55 C56 1.385(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.401(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.358(14) . ?
C58 H58 0.9500 . ?
C58 C59 1.430(13) . ?
C59 C60 1.456(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.337(14) . ?
C61 H61 0.9500 . ?
C61 C62 1.443(13) . ?
C62 C63 1.407(14) . ?
C63 H63 0.9500 . ?
C63 C64 1.366(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.399(13) . ?
C65 H65 0.9500 . ?
C66 C73 1.424(18) . ?
C67 C68 1.385(18) . ?
C67 C72 1.388(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.406(16) . ?
C69 H69 0.9500 . ?
C69 C70 1.349(17) . ?
C70 H70 0.9500 . ?
C70 C71 1.37(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.400(17) . ?
C73 C74 1.428(17) . ?
C73 C78 1.404(15) . ?
C74 C75 1.413(17) . ?
C75 H75 0.9500 . ?
C75 C76 1.368(18) . ?
C76 H76 0.9500 . ?
C76 C77 1.45(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.33(3) . ?
C78 H78 0.9500 . ?
Cl1 C79 1.788(15) . ?
Cl2 C79 1.769(13) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
Cl3 C80 1.819(16) . ?
Cl4 C80 1.867(16) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.51(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.51(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.49(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.44(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.64(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
Cl5 C87 1.84(3) . ?
Cl6 C87 1.78(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
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
Ir1 O2 C35 C34 15.9(14) . . . . ?
Ir1 O2 C35 C36 -165.7(7) . . . . ?
Ir1 N1 C1 C2 -3.6(10) . . . . ?
Ir1 N1 C1 C10 176.8(7) . . . . ?
Ir1 N1 C13 C12 -178.2(7) . . . . ?
Ir1 N2 C14 C15 5.1(9) . . . . ?
Ir1 N2 C14 C23 -178.1(6) . . . . ?
Ir1 N2 C26 C25 -178.8(7) . . . . ?
Ir1 N3 C27 O1 175.2(5) . . . . ?
Ir1 N3 C27 C34 -9.0(13) . . . . ?
Ir1 N3 C28 C29 7.8(15) . . . . ?
Ir1 N3 C28 C33 -174.6(6) . . . . ?
Ir1 C3 C4 C5 175.1(7) . . . . ?
Ir1 C16 C17 C18 -172.1(8) . . . . ?
Ir2 O4 C74 C73 16.6(14) . . . . ?
Ir2 O4 C74 C75 -166.3(7) . . . . ?
Ir2 N4 C40 C41 4.9(9) . . . . ?
Ir2 N4 C40 C49 -176.5(7) . . . . ?
Ir2 N4 C52 C51 175.6(6) . . . . ?
Ir2 N5 C53 C54 -4.9(9) . . . . ?
Ir2 N5 C53 C62 176.1(7) . . . . ?
Ir2 N5 C65 C64 -177.0(7) . . . . ?
Ir2 N6 C66 O3 173.7(5) . . . . ?
Ir2 N6 C66 C73 -10.4(14) . . . . ?
Ir2 N6 C67 C68 11.4(15) . . . . ?
Ir2 N6 C67 C72 -173.3(6) . . . . ?
Ir2 C42 C43 C44 -174.2(8) . . . . ?
Ir2 C55 C56 C57 175.2(7) . . . . ?
O1 C27 C34 C35 173.2(8) . . . . ?
O1 C27 C34 C39 -3.0(13) . . . . ?
O2 C35 C36 C37 -177.1(11) . . . . ?
O3 C66 C73 C74 174.4(8) . . . . ?
O3 C66 C73 C78 -2.7(14) . . . . ?
O4 C74 C75 C76 -177.2(11) . . . . ?
N1 C1 C2 C3 0.6(12) . . . . ?
N1 C1 C2 C7 178.9(8) . . . . ?
N1 C1 C10 C9 -178.4(8) . . . . ?
N1 C1 C10 C11 0.7(14) . . . . ?
N2 C14 C15 C16 3.6(11) . . . . ?
N2 C14 C15 C20 179.7(7) . . . . ?
N2 C14 C23 C22 176.9(8) . . . . ?
N2 C14 C23 C24 -3.5(13) . . . . ?
N3 C27 C34 C35 -2.5(16) . . . . ?
N3 C27 C34 C39 -178.7(10) . . . . ?
N3 C28 C29 C30 177.4(9) . . . . ?
N3 C28 C33 O1 -0.2(10) . . . . ?
N3 C28 C33 C32 -178.3(9) . . . . ?
N4 C40 C41 C42 1.6(11) . . . . ?
N4 C40 C41 C46 179.2(7) . . . . ?
N4 C40 C49 C48 179.7(8) . . . . ?
N4 C40 C49 C50 -0.8(14) . . . . ?
N5 C53 C54 C55 -0.1(12) . . . . ?
N5 C53 C54 C59 -179.8(8) . . . . ?
N5 C53 C62 C61 -177.9(8) . . . . ?
N5 C53 C62 C63 2.7(13) . . . . ?
N6 C66 C73 C74 -1.4(17) . . . . ?
N6 C66 C73 C78 -178.5(10) . . . . ?
N6 C67 C68 C69 176.4(10) . . . . ?
N6 C67 C72 O3 -0.1(10) . . . . ?
N6 C67 C72 C71 -177.9(9) . . . . ?
C1 N1 C13 C12 -1.5(14) . . . . ?
C1 C2 C3 Ir1 3.0(10) . . . . ?
C1 C2 C3 C4 -179.1(8) . . . . ?
C1 C2 C7 C6 -179.6(8) . . . . ?
C1 C2 C7 C8 -0.1(12) . . . . ?
C1 C10 C11 C12 1.1(15) . . . . ?
C2 C1 C10 C9 2.0(13) . . . . ?
C2 C1 C10 C11 -178.9(9) . . . . ?
C2 C3 C4 C5 -2.4(13) . . . . ?
C2 C7 C8 C9 1.2(14) . . . . ?
C3 C2 C7 C6 -1.4(13) . . . . ?
C3 C2 C7 C8 178.1(8) . . . . ?
C3 C4 C5 C6 0.9(15) . . . . ?
C4 C5 C6 C7 0.5(15) . . . . ?
C5 C6 C7 C2 -0.3(13) . . . . ?
C5 C6 C7 C8 -179.8(9) . . . . ?
C6 C7 C8 C9 -179.3(9) . . . . ?
C7 C2 C3 Ir1 -175.2(7) . . . . ?
C7 C2 C3 C4 2.7(13) . . . . ?
C7 C8 C9 C10 -0.6(15) . . . . ?
C8 C9 C10 C1 -1.0(14) . . . . ?
C8 C9 C10 C11 180.0(10) . . . . ?
C9 C10 C11 C12 -179.9(10) . . . . ?
C10 C1 C2 C3 -179.8(8) . . . . ?
C10 C1 C2 C7 -1.5(13) . . . . ?
C10 C11 C12 C13 -3.0(16) . . . . ?
C11 C12 C13 N1 3.3(16) . . . . ?
C13 N1 C1 C2 179.1(8) . . . . ?
C13 N1 C1 C10 -0.5(13) . . . . ?
C14 N2 C26 C25 -1.8(12) . . . . ?
C14 C15 C16 Ir1 -10.4(9) . . . . ?
C14 C15 C16 C17 175.3(8) . . . . ?
C14 C15 C20 C19 -176.6(8) . . . . ?
C14 C15 C20 C21 2.9(12) . . . . ?
C14 C23 C24 C25 -0.2(14) . . . . ?
C15 C14 C23 C22 -6.6(12) . . . . ?
C15 C14 C23 C24 173.0(8) . . . . ?
C15 C16 C17 C18 0.8(15) . . . . ?
C15 C20 C21 C22 -4.8(13) . . . . ?
C16 C15 C20 C19 -0.9(13) . . . . ?
C16 C15 C20 C21 178.6(8) . . . . ?
C16 C17 C18 C19 0.6(17) . . . . ?
C17 C18 C19 C20 -2.2(17) . . . . ?
C18 C19 C20 C15 2.2(14) . . . . ?
C18 C19 C20 C21 -177.2(10) . . . . ?
C19 C20 C21 C22 174.6(10) . . . . ?
C20 C15 C16 Ir1 173.8(7) . . . . ?
C20 C15 C16 C17 -0.6(13) . . . . ?
C20 C21 C22 C23 0.9(15) . . . . ?
C21 C22 C23 C14 4.7(14) . . . . ?
C21 C22 C23 C24 -174.8(10) . . . . ?
C22 C23 C24 C25 179.3(9) . . . . ?
C23 C14 C15 C16 -173.1(8) . . . . ?
C23 C14 C15 C20 2.9(13) . . . . ?
C23 C24 C25 C26 2.7(14) . . . . ?
C24 C25 C26 N2 -1.7(14) . . . . ?
C26 N2 C14 C15 -172.2(7) . . . . ?
C26 N2 C14 C23 4.5(12) . . . . ?
C27 O1 C33 C28 -0.1(9) . . . . ?
C27 O1 C33 C32 178.0(9) . . . . ?
C27 N3 C28 C29 -177.2(10) . . . . ?
C27 N3 C28 C33 0.4(10) . . . . ?
C27 C34 C35 O2 -0.4(15) . . . . ?
C27 C34 C35 C36 -178.8(9) . . . . ?
C27 C34 C39 C38 178.6(12) . . . . ?
C28 N3 C27 O1 -0.5(10) . . . . ?
C28 N3 C27 C34 175.3(9) . . . . ?
C28 C29 C30 C31 0.6(15) . . . . ?
C29 C28 C33 O1 177.8(8) . . . . ?
C29 C28 C33 C32 -0.4(15) . . . . ?
C29 C30 C31 C32 -0.8(17) . . . . ?
C30 C31 C32 C33 0.5(16) . . . . ?
C31 C32 C33 O1 -177.7(9) . . . . ?
C31 C32 C33 C28 0.1(15) . . . . ?
C33 O1 C27 N3 0.4(10) . . . . ?
C33 O1 C27 C34 -176.1(8) . . . . ?
C33 C28 C29 C30 0.0(14) . . . . ?
C34 C35 C36 C37 1.4(17) . . . . ?
C35 C34 C39 C38 2.3(18) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C37 C38 C39 C34 0(2) . . . . ?
C39 C34 C35 O2 175.6(10) . . . . ?
C39 C34 C35 C36 -2.8(15) . . . . ?
C40 N4 C52 C51 -3.7(12) . . . . ?
C40 C41 C42 Ir2 -7.3(10) . . . . ?
C40 C41 C42 C43 176.4(9) . . . . ?
C40 C41 C46 C45 -176.4(8) . . . . ?
C40 C41 C46 C47 1.5(12) . . . . ?
C40 C49 C50 C51 -0.6(15) . . . . ?
C41 C40 C49 C48 -1.8(13) . . . . ?
C41 C40 C49 C50 177.7(9) . . . . ?
C41 C42 C43 C44 1.1(15) . . . . ?
C41 C46 C47 C48 -2.4(14) . . . . ?
C42 C41 C46 C45 1.0(13) . . . . ?
C42 C41 C46 C47 178.9(8) . . . . ?
C42 C43 C44 C45 -1.2(18) . . . . ?
C43 C44 C45 C46 1.1(17) . . . . ?
C44 C45 C46 C41 -1.0(15) . . . . ?
C44 C45 C46 C47 -178.7(10) . . . . ?
C45 C46 C47 C48 175.3(10) . . . . ?
C46 C41 C42 Ir2 175.3(7) . . . . ?
C46 C41 C42 C43 -1.0(13) . . . . ?
C46 C47 C48 C49 1.2(16) . . . . ?
C47 C48 C49 C40 1.0(15) . . . . ?
C47 C48 C49 C50 -178.5(10) . . . . ?
C48 C49 C50 C51 178.9(10) . . . . ?
C49 C40 C41 C42 -176.9(8) . . . . ?
C49 C40 C41 C46 0.6(13) . . . . ?
C49 C50 C51 C52 -0.2(15) . . . . ?
C50 C51 C52 N4 2.5(14) . . . . ?
C52 N4 C40 C41 -175.6(7) . . . . ?
C52 N4 C40 C49 2.9(12) . . . . ?
C53 N5 C65 C64 -0.1(14) . . . . ?
C53 C54 C55 Ir2 5.5(10) . . . . ?
C53 C54 C55 C56 -175.2(8) . . . . ?
C53 C54 C59 C58 177.9(8) . . . . ?
C53 C54 C59 C60 -2.5(12) . . . . ?
C53 C62 C63 C64 -2.7(14) . . . . ?
C54 C53 C62 C61 3.2(13) . . . . ?
C54 C53 C62 C63 -176.2(8) . . . . ?
C54 C55 C56 C57 -3.9(13) . . . . ?
C54 C59 C60 C61 3.7(13) . . . . ?
C55 C54 C59 C58 -1.9(13) . . . . ?
C55 C54 C59 C60 177.8(8) . . . . ?
C55 C56 C57 C58 0.9(15) . . . . ?
C56 C57 C58 C59 1.9(14) . . . . ?
C57 C58 C59 C54 -1.4(13) . . . . ?
C57 C58 C59 C60 179.0(9) . . . . ?
C58 C59 C60 C61 -176.7(9) . . . . ?
C59 C54 C55 Ir2 -174.8(6) . . . . ?
C59 C54 C55 C56 4.5(13) . . . . ?
C59 C60 C61 C62 -1.3(14) . . . . ?
C60 C61 C62 C53 -2.1(13) . . . . ?
C60 C61 C62 C63 177.2(9) . . . . ?
C61 C62 C63 C64 178.0(9) . . . . ?
C62 C53 C54 C55 178.8(8) . . . . ?
C62 C53 C54 C59 -0.9(13) . . . . ?
C62 C63 C64 C65 1.4(15) . . . . ?
C63 C64 C65 N5 0.1(15) . . . . ?
C65 N5 C53 C54 177.6(8) . . . . ?
C65 N5 C53 C62 -1.3(13) . . . . ?
C66 O3 C72 C67 -0.4(10) . . . . ?
C66 O3 C72 C71 177.2(10) . . . . ?
C66 N6 C67 C68 -174.8(10) . . . . ?
C66 N6 C67 C72 0.6(10) . . . . ?
C66 C73 C74 O4 -1.2(16) . . . . ?
C66 C73 C74 C75 -178.3(10) . . . . ?
C66 C73 C78 C77 178.0(13) . . . . ?
C67 N6 C66 O3 -0.9(10) . . . . ?
C67 N6 C66 C73 175.1(10) . . . . ?
C67 C68 C69 C70 -1.0(17) . . . . ?
C68 C67 C72 O3 175.9(9) . . . . ?
C68 C67 C72 C71 -1.9(14) . . . . ?
C68 C69 C70 C71 0.5(19) . . . . ?
C69 C70 C71 C72 -0.6(17) . . . . ?
C70 C71 C72 O3 -176.0(10) . . . . ?
C70 C71 C72 C67 1.3(15) . . . . ?
C72 O3 C66 N6 0.8(10) . . . . ?
C72 O3 C66 C73 -175.7(8) . . . . ?
C72 C67 C68 C69 1.6(14) . . . . ?
C73 C74 C75 C76 0.2(17) . . . . ?
C74 C73 C78 C77 1(2) . . . . ?
C74 C75 C76 C77 1(2) . . . . ?
C75 C76 C77 C78 -2(2) . . . . ?
C76 C77 C78 C73 1(2) . . . . ?
C78 C73 C74 O4 175.6(10) . . . . ?
C78 C73 C74 C75 -1.5(15) . . . . ?
C81 C82 C83 C84 175(3) . . . . ?
C82 C83 C84 C85 -178(3) . . . . ?
C83 C84 C85 C86 -176(3) . . . . ?
