#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:31:56 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126690.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_7126690
loop_
_publ_author_name
'Lai, Po-Ni'
'Yoon, Sungwon'
'Teets, Thomas S.'
_publ_section_title
;
 Efficient near-infrared luminescence from bis-cyclometalated iridium(iii)
 complexes with rigid quinoline-derived ancillary ligands.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8754
_journal_page_last               8757
_journal_paper_doi               10.1039/d0cc02745f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C52 H32 Cl2 Ir N3 O S2'
_chemical_formula_weight         1042.02
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.8180(10)
_cell_angle_beta                 106.5500(10)
_cell_angle_gamma                94.1740(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9146(16)
_cell_length_b                   12.9032(19)
_cell_length_c                   14.947(2)
_cell_measurement_reflns_used    7963
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.19
_cell_volume                     2009.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42541
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.647
_diffrn_reflns_theta_min         1.423
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       Block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.604
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9341
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0377
_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)+(0.0402P)²+3.3909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7865
_reflns_number_total             9341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02745f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7126690--7126691.cif.'
_cod_database_code               7126690
_shelx_shelxl_version_number     2014/7
_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_min   0.443
_shelx_estimated_absorpt_t_max   0.692
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
O1 O 0.7276(3) -1.2661(2) 0.4143(2) 0.0256(7) Uani 1 1 d . . . . .
Ir1 Ir 0.62245(2) -1.27141(2) 0.26896(2) 0.01963(6) Uani 1 1 d . . . . .
S1 S 0.96332(12) -1.07406(10) 0.24238(10) 0.0301(3) Uani 1 1 d . . . . .
S2 S 0.33432(11) -1.41332(9) 0.01124(8) 0.0242(3) Uani 1 1 d . . . . .
N1 N 0.6306(4) -1.1117(3) 0.3032(3) 0.0204(8) Uani 1 1 d . . . . .
N2 N 0.6298(4) -1.4278(3) 0.2411(3) 0.0204(8) Uani 1 1 d . . . . .
N3 N 0.4777(4) -1.3263(3) 0.3339(3) 0.0243(9) Uani 1 1 d . . . . .
C11 C 0.5389(4) -1.0591(3) 0.3308(3) 0.0229(10) Uani 1 1 d . . . . .
C12 C 0.4104(5) -1.0998(4) 0.2992(3) 0.0267(11) Uani 1 1 d . . . . .
H12 H 0.3875 -1.1624 0.2609 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3175(5) -1.0487(4) 0.3240(4) 0.0350(13) Uani 1 1 d . . . . .
H13 H 0.2305 -1.0764 0.3027 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3496(5) -0.9568(4) 0.3801(4) 0.0368(13) Uani 1 1 d . . . . .
H14 H 0.2848 -0.9229 0.3975 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4745(5) -0.9152(4) 0.4103(4) 0.0347(13) Uani 1 1 d . . . . .
H15 H 0.4955 -0.8518 0.4476 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5719(5) -0.9656(4) 0.3865(3) 0.0246(10) Uani 1 1 d . . . . .
C17 C 0.7060(5) -0.9250(3) 0.4173(3) 0.0249(10) Uani 1 1 d . . . . .
C18 C 0.7516(5) -0.8422(4) 0.4858(4) 0.0313(12) Uani 1 1 d . . . . .
H18 H 0.6931 -0.8102 0.5121 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8797(5) -0.8073(4) 0.5149(4) 0.0334(12) Uani 1 1 d . . . . .
H19 H 0.9094 -0.7530 0.5623 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9660(5) -0.8514(4) 0.4752(4) 0.0293(11) Uani 1 1 d . . . . .
H20 H 1.0539 -0.8259 0.4940 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9229(5) -0.9322(4) 0.4085(3) 0.0260(11) Uani 1 1 d . . . . .
H21 H 0.9825 -0.9621 0.3820 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7933(4) -0.9718(3) 0.3784(3) 0.0220(10) Uani 1 1 d . . . . .
C23 C 0.7494(4) -1.0646(3) 0.3175(3) 0.0221(10) Uani 1 1 d . . . . .
C31 C 0.7751(4) -1.2184(3) 0.2305(3) 0.0207(9) Uani 1 1 d . . . . .
C32 C 0.8552(4) -1.2599(4) 0.1783(3) 0.0238(10) Uani 1 1 d . . . . .
C33 C 0.8411(5) -1.3559(4) 0.1287(4) 0.0295(11) Uani 1 1 d . . . . .
H33 H 0.7695 -1.4038 0.1256 0.035 Uiso 1 1 calc R U . . .
C34 C 0.9310(5) -1.3814(4) 0.0842(4) 0.0353(13) Uani 1 1 d . . . . .
H34 H 0.9214 -1.4473 0.0516 0.042 Uiso 1 1 calc R U . . .
C35 C 1.0350(5) -1.3115(5) 0.0869(4) 0.0404(14) Uani 1 1 d . . . . .
H35 H 1.0962 -1.3304 0.0565 0.048 Uiso 1 1 calc R U . . .
C36 C 1.0508(5) -1.2151(4) 0.1332(4) 0.0364(13) Uani 1 1 d . . . . .
H36 H 1.1213 -1.1669 0.1341 0.044 Uiso 1 1 calc R U . . .
C37 C 0.9610(5) -1.1902(4) 0.1783(4) 0.0282(11) Uani 1 1 d . . . . .
C38 C 0.8239(4) -1.1207(4) 0.2699(3) 0.0235(10) Uani 1 1 d . . . . .
C41 C 0.7268(4) -1.4878(4) 0.2884(3) 0.0222(10) Uani 1 1 d . . . . .
C42 C 0.8438(5) -1.4372(4) 0.3446(3) 0.0270(11) Uani 1 1 d . . . . .
H42 H 0.8531 -1.3636 0.3541 0.032 Uiso 1 1 calc R U . . .
C43 C 0.9444(5) -1.4949(4) 0.3856(4) 0.0310(11) Uani 1 1 d . . . . .
H43 H 1.0235 -1.4607 0.4225 0.037 Uiso 1 1 calc R U . . .
C44 C 0.9308(5) -1.6028(4) 0.3734(4) 0.0344(12) Uani 1 1 d . . . . .
H44 H 1.0003 -1.6419 0.4026 0.041 Uiso 1 1 calc R U . . .
C45 C 0.8183(5) -1.6527(4) 0.3196(4) 0.0327(12) Uani 1 1 d . . . . .
H45 H 0.8104 -1.7265 0.3121 0.039 Uiso 1 1 calc R U . . .
C46 C 0.7133(5) -1.5971(4) 0.2750(3) 0.0247(10) Uani 1 1 d . . . . .
C47 C 0.5937(5) -1.6474(4) 0.2148(3) 0.0256(10) Uani 1 1 d . . . . .
C48 C 0.5645(5) -1.7554(4) 0.2096(4) 0.0323(12) Uani 1 1 d . . . . .
H48 H 0.6223 -1.7978 0.2490 0.039 Uiso 1 1 calc R U . . .
C49 C 0.4532(6) -1.8003(4) 0.1482(4) 0.0387(14) Uani 1 1 d . . . . .
H49 H 0.4333 -1.8735 0.1462 0.046 Uiso 1 1 calc R U . . .
C50 C 0.3700(6) -1.7395(4) 0.0893(4) 0.0382(13) Uani 1 1 d . . . . .
H50 H 0.2966 -1.7714 0.0435 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3928(5) -1.6328(4) 0.0967(4) 0.0325(12) Uani 1 1 d . . . . .
H51 H 0.3318 -1.5915 0.0590 0.039 Uiso 1 1 calc R U . . .
C52 C 0.5057(5) -1.5842(4) 0.1595(3) 0.0241(10) Uani 1 1 d . . . . .
C53 C 0.5304(4) -1.4718(3) 0.1713(3) 0.0203(9) Uani 1 1 d . . . . .
C61 C 0.5010(4) -1.2910(3) 0.1416(3) 0.0202(9) Uani 1 1 d . . . . .
C62 C 0.4284(4) -1.2241(4) 0.0749(3) 0.0217(10) Uani 1 1 d . . . . .
C63 C 0.4390(5) -1.1146(4) 0.0742(4) 0.0290(11) Uani 1 1 d . . . . .
H63 H 0.5024 -1.0746 0.1222 0.035 Uiso 1 1 calc R U . . .
C64 C 0.3574(6) -1.0661(4) 0.0038(4) 0.0373(13) Uani 1 1 d . . . . .
H64 H 0.3653 -0.9923 0.0038 0.045 Uiso 1 1 calc R U . . .
C65 C 0.2633(5) -1.1222(4) -0.0676(4) 0.0388(13) Uani 1 1 d . . . . .
H65 H 0.2072 -1.0865 -0.1150 0.047 Uiso 1 1 calc R U . . .
C66 C 0.2512(5) -1.2300(4) -0.0698(4) 0.0325(12) Uani 1 1 d . . . . .
H66 H 0.1879 -1.2690 -0.1187 0.039 Uiso 1 1 calc R U . . .
C67 C 0.3335(5) -1.2798(4) 0.0011(3) 0.0246(10) Uani 1 1 d . . . . .
C68 C 0.4612(4) -1.3950(4) 0.1149(3) 0.0207(10) Uani 1 1 d . . . . .
C71 C 0.3544(5) -1.3565(4) 0.2936(4) 0.0293(11) Uani 1 1 d . . . . .
H71 H 0.3209 -1.3515 0.2280 0.035 Uiso 1 1 calc R U . . .
C72 C 0.2718(5) -1.3952(4) 0.3438(4) 0.0345(13) Uani 1 1 d . . . . .
H72 H 0.1841 -1.4153 0.3125 0.041 Uiso 1 1 calc R U . . .
C73 C 0.3179(5) -1.4037(4) 0.4372(4) 0.0366(13) Uani 1 1 d . . . . .
H73 H 0.2627 -1.4305 0.4715 0.044 Uiso 1 1 calc R U . . .
C74 C 0.4487(5) -1.3725(4) 0.4842(4) 0.0295(11) Uani 1 1 d . . . . .
C75 C 0.5034(5) -1.3802(4) 0.5808(4) 0.0333(12) Uani 1 1 d . . . . .
H75 H 0.4531 -1.4080 0.6182 0.040 Uiso 1 1 calc R U . . .
C76 C 0.6290(6) -1.3476(5) 0.6199(4) 0.0438(15) Uani 1 1 d . . . . .
H76 H 0.6653 -1.3509 0.6854 0.053 Uiso 1 1 calc R U . . .
C77 C 0.7091(5) -1.3077(4) 0.5637(4) 0.0322(12) Uani 1 1 d . . . . .
H77 H 0.7968 -1.2858 0.5931 0.039 Uiso 1 1 calc R U . . .
C78 C 0.6599(5) -1.3012(4) 0.4688(3) 0.0257(11) Uani 1 1 d . . . . .
C79 C 0.5259(5) -1.3342(3) 0.4281(3) 0.0251(10) Uani 1 1 d . . . . .
C1S C 0.8434(17) -1.3097(13) 0.7597(17) 0.102(4) Uani 0.392(4) 1 d D U P A 1
H1S1 H 0.7705 -1.2914 0.7824 0.123 Uiso 0.392(4) 1 calc R U P A 1
H1S2 H 0.8090 -1.3389 0.6945 0.123 Uiso 0.392(4) 1 calc R U P A 1
Cl1S Cl 0.9506(5) -1.1954(3) 0.7642(3) 0.0614(15) Uani 0.392(4) 1 d D U P A 1
Cl2S Cl 0.9302(5) -1.4033(3) 0.8316(3) 0.0614(14) Uani 0.392(4) 1 d D U P A 1
Cl4S Cl 0.9098(4) -1.2913(4) 0.8256(3) 0.1009(14) Uani 0.608(4) 1 d D U P A 2
Cl3S Cl 0.8872(4) -1.0757(3) 0.9054(3) 0.0973(14) Uani 0.608(4) 1 d D U P A 2
C2S C 0.8691(14) -1.1655(7) 0.8054(8) 0.097(3) Uani 0.608(4) 1 d D U P A 2
H2S1 H 0.7783 -1.1693 0.7671 0.116 Uiso 0.608(4) 1 calc R U P A 2
H2S2 H 0.9213 -1.1347 0.7670 0.116 Uiso 0.608(4) 1 calc R U 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'
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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
C78 O1 Ir1 114.1(3) . . ?
C61 Ir1 C31 96.79(18) . . ?
C61 Ir1 N2 79.20(17) . . ?
C31 Ir1 N2 98.15(16) . . ?
C61 Ir1 N1 104.54(16) . . ?
C31 Ir1 N1 78.87(16) . . ?
N2 Ir1 N1 175.41(14) . . ?
C61 Ir1 O1 169.73(15) . . ?
C31 Ir1 O1 93.24(15) . . ?
N2 Ir1 O1 97.25(14) . . ?
N1 Ir1 O1 79.52(13) . . ?
C61 Ir1 N3 92.65(17) . . ?
C31 Ir1 N3 170.56(16) . . ?
N2 Ir1 N3 83.41(14) . . ?
N1 Ir1 N3 98.95(14) . . ?
O1 Ir1 N3 77.32(14) . . ?
C37 S1 C38 90.6(2) . . ?
C67 S2 C68 90.6(2) . . ?
C23 N1 C11 119.3(4) . . ?
C23 N1 Ir1 112.0(3) . . ?
C11 N1 Ir1 127.0(3) . . ?
C53 N2 C41 120.1(4) . . ?
C53 N2 Ir1 114.7(3) . . ?
C41 N2 Ir1 125.2(3) . . ?
C71 N3 C79 118.5(4) . . ?
C71 N3 Ir1 128.6(4) . . ?
C79 N3 Ir1 112.8(3) . . ?
N1 C11 C12 118.4(4) . . ?
N1 C11 C16 121.7(4) . . ?
C12 C11 C16 119.8(4) . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.0(4) . . ?
C15 C16 C17 122.6(4) . . ?
C11 C16 C17 118.4(4) . . ?
C22 C17 C18 119.3(4) . . ?
C22 C17 C16 118.4(4) . . ?
C18 C17 C16 122.3(4) . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 122.0(5) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 118.1(4) . . ?
C21 C22 C23 122.6(4) . . ?
C17 C22 C23 118.9(4) . . ?
N1 C23 C38 112.0(4) . . ?
N1 C23 C22 121.5(4) . . ?
C38 C23 C22 126.4(4) . . ?
C38 C31 C32 111.0(4) . . ?
C38 C31 Ir1 112.5(3) . . ?
C32 C31 Ir1 136.2(3) . . ?
C33 C32 C37 117.6(4) . . ?
C33 C32 C31 129.5(4) . . ?
C37 C32 C31 112.9(4) . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 118.3(5) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C36 C37 C32 122.3(5) . . ?
C36 C37 S1 126.1(4) . . ?
C32 C37 S1 111.6(4) . . ?
C31 C38 C23 118.0(4) . . ?
C31 C38 S1 113.8(4) . . ?
C23 C38 S1 127.7(3) . . ?
N2 C41 C46 120.9(4) . . ?
N2 C41 C42 119.1(4) . . ?
C46 C41 C42 119.8(4) . . ?
C43 C42 C41 119.9(5) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.4(5) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 120.4(5) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 121.4(5) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C45 118.2(4) . . ?
C41 C46 C47 119.0(4) . . ?
C45 C46 C47 122.9(4) . . ?
C48 C47 C52 119.7(5) . . ?
C48 C47 C46 122.4(5) . . ?
C52 C47 C46 117.9(4) . . ?
C49 C48 C47 120.5(5) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 120.1(5) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C51 C50 C49 120.4(5) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 120.8(5) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C47 C52 C51 118.2(4) . . ?
C47 C52 C53 119.6(4) . . ?
C51 C52 C53 122.1(5) . . ?
N2 C53 C68 111.7(4) . . ?
N2 C53 C52 120.4(4) . . ?
C68 C53 C52 127.9(4) . . ?
C68 C61 C62 110.9(4) . . ?
C68 C61 Ir1 112.8(3) . . ?
C62 C61 Ir1 135.6(3) . . ?
C63 C62 C67 117.8(4) . . ?
C63 C62 C61 129.4(4) . . ?
C67 C62 C61 112.8(4) . . ?
C64 C63 C62 119.6(5) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 121.8(5) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C66 C65 C64 120.1(5) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 118.5(5) . . ?
C65 C66 H66 120.7 . . ?
C67 C66 H66 120.7 . . ?
C66 C67 C62 122.1(5) . . ?
C66 C67 S2 125.8(4) . . ?
C62 C67 S2 112.1(4) . . ?
C61 C68 C53 117.5(4) . . ?
C61 C68 S2 113.5(4) . . ?
C53 C68 S2 128.9(3) . . ?
N3 C71 C72 122.9(5) . . ?
N3 C71 H71 118.6 . . ?
C72 C71 H71 118.6 . . ?
C73 C72 C71 119.5(5) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C72 C73 C74 120.3(5) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C75 C74 C73 123.3(5) . . ?
C75 C74 C79 120.0(5) . . ?
C73 C74 C79 116.6(5) . . ?
C76 C75 C74 119.3(5) . . ?
C76 C75 H75 120.4 . . ?
C74 C75 H75 120.4 . . ?
C75 C76 C77 121.4(6) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C78 C77 C76 121.0(5) . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
O1 C78 C77 123.8(5) . . ?
O1 C78 C79 119.0(4) . . ?
C77 C78 C79 117.1(5) . . ?
N3 C79 C74 122.3(4) . . ?
N3 C79 C78 116.7(4) . . ?
C74 C79 C78 121.1(5) . . ?
Cl2S C1S Cl1S 108.6(8) . . ?
Cl2S C1S H1S1 110.0 . . ?
Cl1S C1S H1S1 110.0 . . ?
Cl2S C1S H1S2 110.0 . . ?
Cl1S C1S H1S2 110.0 . . ?
H1S1 C1S H1S2 108.3 . . ?
Cl4S C2S Cl3S 118.4(7) . . ?
Cl4S C2S H2S1 107.7 . . ?
Cl3S C2S H2S1 107.7 . . ?
Cl4S C2S H2S2 107.7 . . ?
Cl3S C2S H2S2 107.7 . . ?
H2S1 C2S H2S2 107.1 . . ?
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
O1 C78 1.316(6) . ?
O1 Ir1 2.144(3) . ?
Ir1 C61 1.982(5) . ?
Ir1 C31 1.995(5) . ?
Ir1 N2 2.060(4) . ?
Ir1 N1 2.097(4) . ?
Ir1 N3 2.167(4) . ?
S1 C37 1.747(5) . ?
S1 C38 1.757(5) . ?
S2 C67 1.735(5) . ?
S2 C68 1.756(5) . ?
N1 C23 1.347(6) . ?
N1 C11 1.396(6) . ?
N2 C53 1.347(6) . ?
N2 C41 1.395(6) . ?
N3 C71 1.331(6) . ?
N3 C79 1.365(6) . ?
C11 C12 1.402(6) . ?
C11 C16 1.408(6) . ?
C12 C13 1.377(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.456(7) . ?
C17 C22 1.410(7) . ?
C17 C18 1.415(6) . ?
C18 C19 1.377(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.446(6) . ?
C23 C38 1.440(6) . ?
C31 C38 1.377(6) . ?
C31 C32 1.446(6) . ?
C32 C33 1.399(6) . ?
C32 C37 1.410(7) . ?
C33 C34 1.385(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(7) . ?
C36 H36 0.9500 . ?
C41 C46 1.409(6) . ?
C41 C42 1.412(6) . ?
C42 C43 1.379(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.364(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.410(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.451(7) . ?
C47 C48 1.401(7) . ?
C47 C52 1.405(7) . ?
C48 C49 1.373(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.408(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.451(6) . ?
C53 C68 1.435(7) . ?
C61 C68 1.390(6) . ?
C61 C62 1.440(7) . ?
C62 C63 1.409(7) . ?
C62 C67 1.413(6) . ?
C63 C64 1.371(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.391(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.388(7) . ?
C66 H66 0.9500 . ?
C71 C72 1.404(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.354(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.421(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.405(7) . ?
C74 C79 1.424(7) . ?
C75 C76 1.356(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.455(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.374(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.441(7) . ?
C1S Cl2S 1.783(12) . ?
C1S Cl1S 1.802(15) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl4S C2S 1.728(10) . ?
Cl3S C2S 1.818(10) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
