#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016130.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_7016130
loop_
_publ_author_name
'Li, Ming'
'Zeng, Hui'
'Meng, Yanyan'
'Sun, Huiqin'
'Liu, Song'
'Lu, Zhiyun'
'Huang, Yan'
'Pu, Xuemei'
_publ_section_title
;
 Fine tuning of emission color of iridium(iii) complexes from yellow to
 red via substituent effect on 2-phenylbenzothiazole ligands:
 synthesis, photophysical, electrochemical and DFT study.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7153
_journal_page_last               7164
_journal_paper_doi               10.1039/c1dt10305a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C71 H75 Ir N2 O2 S2'
_chemical_formula_weight         1244.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.90(3)
_cell_angle_beta                 81.91(3)
_cell_angle_gamma                87.03(3)
_cell_formula_units_Z            2
_cell_length_a                   11.046(2)
_cell_length_b                   15.200(3)
_cell_length_c                   18.650(4)
_cell_measurement_reflns_used    10213
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.894
_cell_measurement_theta_min      1.727
_cell_volume                     3095.8(11)
_computing_cell_refinement       crystalclear
_computing_data_collection       'crystalclear(Rigaku/MSC Inc., 2005)'
_computing_data_reduction        crystalclear
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'rigaku saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22776
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.8048
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0060(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         10867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                10147
_reflns_number_total             10867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10305a.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

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

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016130
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.224648(9) 0.203529(6) 0.036821(5) 0.01152(5) Uani 1 1 d . . .
S1 S 0.40499(8) 0.44872(5) 0.08451(5) 0.0296(2) Uani 1 1 d . . .
S2 S 0.00164(7) -0.03227(5) 0.09509(4) 0.01837(16) Uani 1 1 d . . .
O1 O 0.12202(18) 0.22043(13) -0.05313(10) 0.0173(4) Uani 1 1 d . . .
O2 O 0.38420(18) 0.17883(13) -0.04003(10) 0.0164(4) Uani 1 1 d . . .
N1 N 0.2775(2) 0.33047(16) 0.03727(12) 0.0153(5) Uani 1 1 d . . .
N2 N 0.1654(2) 0.07827(15) 0.04927(12) 0.0133(5) Uani 1 1 d . . .
C1 C 0.2401(3) 0.40982(18) 0.00629(15) 0.0150(6) Uani 1 1 d . . .
C2 C 0.1504(3) 0.4231(2) -0.03810(16) 0.0197(6) Uani 1 1 d . . .
H2 H 0.1078 0.3749 -0.0519 0.024 Uiso 1 1 calc R . .
C3 C 0.1236(3) 0.5074(2) -0.06205(16) 0.0236(7) Uani 1 1 d . . .
H3 H 0.0618 0.5169 -0.0924 0.028 Uiso 1 1 calc R . .
C4 C 0.1857(3) 0.5791(2) -0.04239(18) 0.0292(8) Uani 1 1 d . . .
H4 H 0.1662 0.6364 -0.0598 0.035 Uiso 1 1 calc R . .
C5 C 0.2744(3) 0.5672(2) 0.00171(19) 0.0335(8) Uani 1 1 d . . .
H5 H 0.3165 0.6159 0.0152 0.040 Uiso 1 1 calc R . .
C6 C 0.3015(3) 0.4824(2) 0.02645(17) 0.0234(7) Uani 1 1 d . . .
C7 C 0.3616(3) 0.34143(18) 0.08001(15) 0.0162(6) Uani 1 1 d . . .
C8 C 0.3967(3) 0.26788(18) 0.12330(15) 0.0152(6) Uani 1 1 d . . .
C9 C 0.4816(3) 0.26965(19) 0.17234(16) 0.0196(6) Uani 1 1 d . . .
H9 H 0.5277 0.3202 0.1750 0.024 Uiso 1 1 calc R . .
C10 C 0.4978(3) 0.19786(19) 0.21651(15) 0.0191(6) Uani 1 1 d . . .
H10 H 0.5553 0.1990 0.2498 0.023 Uiso 1 1 calc R . .
C11 C 0.4301(3) 0.12296(19) 0.21269(15) 0.0172(6) Uani 1 1 d . . .
C12 C 0.3493(3) 0.12103(18) 0.16194(15) 0.0151(6) Uani 1 1 d . . .
H12 H 0.3058 0.0693 0.1586 0.018 Uiso 1 1 calc R . .
C13 C 0.3295(2) 0.19239(18) 0.11543(15) 0.0139(6) Uani 1 1 d . . .
C14 C 0.4422(3) 0.04854(18) 0.26475(15) 0.0176(6) Uani 1 1 d . . .
C15 C 0.5534(3) 0.02624(19) 0.28963(15) 0.0184(6) Uani 1 1 d . . .
H15 H 0.6233 0.0583 0.2722 0.022 Uiso 1 1 calc R . .
C16 C 0.5636(3) -0.04224(19) 0.33958(16) 0.0202(7) Uani 1 1 d . . .
C17 C 0.4605(3) -0.08906(19) 0.36312(16) 0.0205(7) Uani 1 1 d . . .
H17 H 0.4666 -0.1360 0.3970 0.025 Uiso 1 1 calc R . .
C18 C 0.3478(3) -0.0696(2) 0.33866(16) 0.0197(7) Uani 1 1 d . . .
C19 C 0.3408(3) 0.00064(19) 0.29004(15) 0.0186(6) Uani 1 1 d . . .
H19 H 0.2647 0.0162 0.2738 0.022 Uiso 1 1 calc R . .
C20 C 0.2329(3) -0.1212(2) 0.36300(17) 0.0240(7) Uani 1 1 d . . .
C21 C 0.1891(4) -0.1599(3) 0.2966(2) 0.0444(11) Uani 1 1 d . . .
H21A H 0.1134 -0.1903 0.3116 0.067 Uiso 1 1 calc R . .
H21B H 0.2522 -0.2018 0.2732 0.067 Uiso 1 1 calc R . .
H21C H 0.1737 -0.1123 0.2623 0.067 Uiso 1 1 calc R . .
C22 C 0.1311(3) -0.0581(2) 0.4000(2) 0.0394(9) Uani 1 1 d . . .
H22A H 0.1132 -0.0108 0.3660 0.059 Uiso 1 1 calc R . .
H22B H 0.1579 -0.0326 0.4427 0.059 Uiso 1 1 calc R . .
H22C H 0.0571 -0.0905 0.4149 0.059 Uiso 1 1 calc R . .
C23 C 0.2566(3) -0.1958(2) 0.4163(2) 0.0428(10) Uani 1 1 d . . .
H23A H 0.1804 -0.2253 0.4319 0.064 Uiso 1 1 calc R . .
H23B H 0.2863 -0.1715 0.4585 0.064 Uiso 1 1 calc R . .
H23C H 0.3183 -0.2384 0.3925 0.064 Uiso 1 1 calc R . .
C24 C 0.6835(3) -0.0635(2) 0.37083(17) 0.0254(7) Uani 1 1 d . . .
C25 C 0.7143(3) -0.1626(2) 0.37181(18) 0.0303(8) Uani 1 1 d . . .
H25A H 0.6489 -0.1922 0.4026 0.045 Uiso 1 1 calc R . .
H25B H 0.7918 -0.1741 0.3911 0.045 Uiso 1 1 calc R . .
H25C H 0.7220 -0.1852 0.3224 0.045 Uiso 1 1 calc R . .
C26 C 0.7923(3) -0.0207(3) 0.3265(3) 0.0619(15) Uani 1 1 d . . .
H26A H 0.8022 -0.0418 0.2766 0.093 Uiso 1 1 calc R . .
H26B H 0.8668 -0.0363 0.3479 0.093 Uiso 1 1 calc R . .
H26C H 0.7778 0.0435 0.3266 0.093 Uiso 1 1 calc R . .
C27 C 0.6675(4) -0.0307(3) 0.4491(2) 0.0608(14) Uani 1 1 d . . .
H27A H 0.6550 0.0336 0.4493 0.091 Uiso 1 1 calc R . .
H27B H 0.7410 -0.0477 0.4710 0.091 Uiso 1 1 calc R . .
H27C H 0.5963 -0.0571 0.4771 0.091 Uiso 1 1 calc R . .
C28 C 0.2159(3) -0.00429(17) 0.02527(15) 0.0138(6) Uani 1 1 d . . .
C29 C 0.3310(3) -0.02196(19) -0.01311(16) 0.0184(6) Uani 1 1 d . . .
H29 H 0.3853 0.0241 -0.0255 0.022 Uiso 1 1 calc R . .
C30 C 0.3656(3) -0.10745(19) -0.03309(16) 0.0214(7) Uani 1 1 d . . .
H30 H 0.4448 -0.1205 -0.0588 0.026 Uiso 1 1 calc R . .
C31 C 0.2846(3) -0.17530(19) -0.01566(16) 0.0214(7) Uani 1 1 d . . .
H31 H 0.3089 -0.2335 -0.0312 0.026 Uiso 1 1 calc R . .
C32 C 0.1704(3) -0.15919(19) 0.02355(16) 0.0201(7) Uani 1 1 d . . .
H32 H 0.1160 -0.2054 0.0353 0.024 Uiso 1 1 calc R . .
C33 C 0.1372(3) -0.07332(19) 0.04530(15) 0.0165(6) Uani 1 1 d . . .
C34 C 0.0556(3) 0.07284(18) 0.08733(15) 0.0143(6) Uani 1 1 d . . .
C35 C -0.0022(3) 0.15177(18) 0.12070(15) 0.0148(6) Uani 1 1 d . . .
C36 C -0.1157(3) 0.15860(19) 0.16330(15) 0.0181(6) Uani 1 1 d . . .
H36 H -0.1661 0.1095 0.1690 0.022 Uiso 1 1 calc R . .
C37 C -0.1556(3) 0.23691(19) 0.19750(15) 0.0185(6) Uani 1 1 d . . .
H37 H -0.2343 0.2422 0.2255 0.022 Uiso 1 1 calc R . .
C38 C -0.0793(3) 0.30865(18) 0.19062(14) 0.0148(6) Uani 1 1 d . . .
C39 C 0.0324(3) 0.30177(18) 0.14529(15) 0.0145(6) Uani 1 1 d . . .
H39 H 0.0821 0.3513 0.1397 0.017 Uiso 1 1 calc R . .
C40 C 0.0740(3) 0.22494(18) 0.10776(15) 0.0134(6) Uani 1 1 d . . .
C41 C -0.1177(3) 0.39137(18) 0.23095(15) 0.0154(6) Uani 1 1 d . . .
C42 C -0.0322(3) 0.43358(19) 0.26512(15) 0.0182(6) Uani 1 1 d . . .
H42 H 0.0492 0.4091 0.2623 0.022 Uiso 1 1 calc R . .
C43 C -0.0648(3) 0.5108(2) 0.30305(16) 0.0204(7) Uani 1 1 d . . .
C44 C -0.1837(3) 0.54699(19) 0.30505(15) 0.0196(7) Uani 1 1 d . . .
H44 H -0.2061 0.6004 0.3302 0.024 Uiso 1 1 calc R . .
C45 C -0.2714(3) 0.50648(19) 0.27074(16) 0.0192(6) Uani 1 1 d . . .
C46 C -0.2356(3) 0.42789(19) 0.23455(15) 0.0183(6) Uani 1 1 d . . .
H46 H -0.2938 0.3987 0.2118 0.022 Uiso 1 1 calc R . .
C47 C 0.0315(3) 0.5540(2) 0.34131(18) 0.0283(8) Uani 1 1 d . . .
C48 C 0.0812(4) 0.4865(3) 0.3935(2) 0.0532(12) Uani 1 1 d . . .
H48A H 0.0144 0.4694 0.4306 0.080 Uiso 1 1 calc R . .
H48B H 0.1448 0.5127 0.4167 0.080 Uiso 1 1 calc R . .
H48C H 0.1161 0.4343 0.3665 0.080 Uiso 1 1 calc R . .
C49 C 0.1362(3) 0.5831(3) 0.2857(2) 0.0444(10) Uani 1 1 d . . .
H49A H 0.2000 0.6062 0.3105 0.067 Uiso 1 1 calc R . .
H49B H 0.1058 0.6292 0.2543 0.067 Uiso 1 1 calc R . .
H49C H 0.1704 0.5327 0.2562 0.067 Uiso 1 1 calc R . .
C50 C -0.0228(4) 0.6343(3) 0.3856(2) 0.0463(11) Uani 1 1 d . . .
H50A H -0.0917 0.6167 0.4210 0.069 Uiso 1 1 calc R . .
H50B H -0.0515 0.6798 0.3531 0.069 Uiso 1 1 calc R . .
H50C H 0.0401 0.6579 0.4110 0.069 Uiso 1 1 calc R . .
C51 C -0.4010(3) 0.5460(2) 0.27006(18) 0.0255(7) Uani 1 1 d . . .
C52 C -0.4949(3) 0.4791(2) 0.3016(2) 0.0380(9) Uani 1 1 d . . .
H52A H -0.4866 0.4270 0.2708 0.057 Uiso 1 1 calc R . .
H52B H -0.5778 0.5061 0.3034 0.057 Uiso 1 1 calc R . .
H52C H -0.4802 0.4617 0.3506 0.057 Uiso 1 1 calc R . .
C53 C -0.4189(3) 0.5707(2) 0.19156(19) 0.0341(8) Uani 1 1 d . . .
H53A H -0.4022 0.5184 0.1611 0.051 Uiso 1 1 calc R . .
H53B H -0.3625 0.6162 0.1731 0.051 Uiso 1 1 calc R . .
H53C H -0.5034 0.5932 0.1905 0.051 Uiso 1 1 calc R . .
C54 C -0.4265(3) 0.6309(2) 0.3150(2) 0.0377(9) Uani 1 1 d . . .
H54A H -0.5107 0.6535 0.3131 0.056 Uiso 1 1 calc R . .
H54B H -0.3695 0.6754 0.2950 0.056 Uiso 1 1 calc R . .
H54C H -0.4155 0.6179 0.3654 0.056 Uiso 1 1 calc R . .
C55 C 0.0800(3) 0.2426(2) -0.17281(17) 0.0296(8) Uani 1 1 d . . .
H55A H -0.0030 0.2277 -0.1520 0.044 Uiso 1 1 calc R . .
H55B H 0.1045 0.2104 -0.2180 0.044 Uiso 1 1 calc R . .
H55C H 0.0816 0.3061 -0.1828 0.044 Uiso 1 1 calc R . .
C56 C 0.1684(3) 0.21713(18) -0.11938(15) 0.0178(6) Uani 1 1 d . . .
C57 C 0.2894(3) 0.1953(2) -0.14699(16) 0.0252(7) Uani 1 1 d . . .
H57 H 0.3073 0.1914 -0.1982 0.030 Uiso 1 1 calc R . .
C58 C 0.3889(3) 0.17819(19) -0.10822(16) 0.0207(7) Uani 1 1 d . . .
C59 C 0.5135(3) 0.1584(2) -0.14974(18) 0.0348(8) Uani 1 1 d . . .
H59A H 0.5695 0.2027 -0.1388 0.052 Uiso 1 1 calc R . .
H59B H 0.5081 0.1597 -0.2018 0.052 Uiso 1 1 calc R . .
H59C H 0.5443 0.0998 -0.1358 0.052 Uiso 1 1 calc R . .
C60 C 0.1846(4) 0.2382(3) 0.3107(2) 0.0553(12) Uani 1 1 d . . .
H60 H 0.2168 0.2502 0.2617 0.066 Uiso 1 1 calc R . .
C61 C 0.0780(5) 0.1961(3) 0.3261(3) 0.0640(15) Uani 1 1 d . . .
H61 H 0.0370 0.1777 0.2879 0.077 Uiso 1 1 calc R . .
C62 C 0.0275(4) 0.1795(3) 0.3998(3) 0.0587(13) Uani 1 1 d . . .
H62 H -0.0477 0.1513 0.4114 0.070 Uiso 1 1 calc R . .
C63 C 0.0913(4) 0.2054(3) 0.4533(2) 0.0477(10) Uani 1 1 d . . .
H63 H 0.0609 0.1948 0.5027 0.057 Uiso 1 1 calc R . .
C64 C 0.1989(4) 0.2468(3) 0.4350(2) 0.0505(11) Uani 1 1 d . . .
H64 H 0.2425 0.2646 0.4723 0.061 Uiso 1 1 calc R . .
C65 C 0.2449(4) 0.2629(3) 0.3644(2) 0.0519(11) Uani 1 1 d . . .
H65 H 0.3196 0.2917 0.3531 0.062 Uiso 1 1 calc R . .
C66 C 0.5558(5) 0.2572(3) 0.4313(2) 0.0548(12) Uani 1 1 d . . .
H66 H 0.5022 0.2126 0.4235 0.066 Uiso 1 1 calc R . .
C67 C 0.5164(4) 0.3234(3) 0.4792(2) 0.0527(11) Uani 1 1 d . . .
H67 H 0.4351 0.3254 0.5041 0.063 Uiso 1 1 calc R . .
C68 C 0.5960(5) 0.3875(3) 0.4911(2) 0.0558(12) Uani 1 1 d . . .
H68 H 0.5695 0.4325 0.5252 0.067 Uiso 1 1 calc R . .
C69 C 0.7108(5) 0.3864(3) 0.4548(2) 0.0586(13) Uani 1 1 d . . .
H69 H 0.7644 0.4310 0.4628 0.070 Uiso 1 1 calc R . .
C70 C 0.7496(4) 0.3209(4) 0.4063(2) 0.0644(15) Uani 1 1 d . . .
H70 H 0.8300 0.3205 0.3804 0.077 Uiso 1 1 calc R . .
C71 C 0.6724(5) 0.2553(3) 0.3948(2) 0.0569(13) Uani 1 1 d . . .
H71 H 0.7001 0.2094 0.3618 0.068 Uiso 1 1 calc R . .
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'
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
C40 Ir1 C13 91.90(11) . . ?
C40 Ir1 N2 80.01(11) . . ?
C13 Ir1 N2 95.01(10) . . ?
C40 Ir1 N1 94.70(11) . . ?
C13 Ir1 N1 80.83(10) . . ?
N2 Ir1 N1 173.20(8) . . ?
C40 Ir1 O2 178.95(8) . . ?
C13 Ir1 O2 88.79(10) . . ?
N2 Ir1 O2 99.14(9) . . ?
N1 Ir1 O2 86.20(9) . . ?
C40 Ir1 O1 91.50(9) . . ?
C13 Ir1 O1 175.75(8) . . ?
N2 Ir1 O1 88.10(8) . . ?
N1 Ir1 O1 96.34(8) . . ?
O2 Ir1 O1 87.84(8) . . ?
C7 S1 C6 89.88(14) . . ?
C34 S2 C33 89.99(14) . . ?
C56 O1 Ir1 124.69(19) . . ?
C58 O2 Ir1 126.37(19) . . ?
C7 N1 C1 112.1(2) . . ?
C7 N1 Ir1 113.14(19) . . ?
C1 N1 Ir1 134.67(18) . . ?
C34 N2 C28 112.2(2) . . ?
C34 N2 Ir1 114.18(19) . . ?
C28 N2 Ir1 133.66(19) . . ?
C2 C1 N1 127.4(3) . . ?
C2 C1 C6 119.5(3) . . ?
N1 C1 C6 113.1(2) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 S1 128.6(2) . . ?
C1 C6 S1 110.3(2) . . ?
N1 C7 C8 118.3(2) . . ?
N1 C7 S1 114.6(2) . . ?
C8 C7 S1 126.7(2) . . ?
C9 C8 C13 122.0(3) . . ?
C9 C8 C7 125.1(2) . . ?
C13 C8 C7 112.8(2) . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 C14 121.2(2) . . ?
C10 C11 C14 119.6(2) . . ?
C11 C12 C13 122.7(2) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C8 116.0(2) . . ?
C12 C13 Ir1 130.0(2) . . ?
C8 C13 Ir1 114.0(2) . . ?
C19 C14 C15 118.9(3) . . ?
C19 C14 C11 119.7(3) . . ?
C15 C14 C11 121.4(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 C24 120.2(3) . . ?
C15 C16 C24 121.5(3) . . ?
C16 C17 C18 122.3(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 117.6(3) . . ?
C19 C18 C20 119.0(3) . . ?
C17 C18 C20 123.4(3) . . ?
C14 C19 C18 121.7(3) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C23 C20 C21 109.1(3) . . ?
C23 C20 C22 108.5(3) . . ?
C21 C20 C22 108.5(3) . . ?
C23 C20 C18 112.2(3) . . ?
C21 C20 C18 109.3(3) . . ?
C22 C20 C18 109.2(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 107.0(3) . . ?
C26 C24 C27 109.7(3) . . ?
C25 C24 C27 108.3(3) . . ?
C26 C24 C16 112.0(3) . . ?
C25 C24 C16 111.3(2) . . ?
C27 C24 C16 108.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 126.7(2) . . ?
C29 C28 C33 120.2(3) . . ?
N2 C28 C33 113.1(3) . . ?
C30 C29 C28 119.0(3) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 118.0(3) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C32 C33 C28 120.9(3) . . ?
C32 C33 S2 129.0(2) . . ?
C28 C33 S2 110.1(2) . . ?
N2 C34 C35 117.9(2) . . ?
N2 C34 S2 114.7(2) . . ?
C35 C34 S2 127.3(2) . . ?
C36 C35 C40 121.9(3) . . ?
C36 C35 C34 126.1(2) . . ?
C40 C35 C34 111.9(2) . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 C41 120.4(2) . . ?
C37 C38 C41 120.3(3) . . ?
C38 C39 C40 122.6(2) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C35 116.1(3) . . ?
C39 C40 Ir1 128.9(2) . . ?
C35 C40 Ir1 115.0(2) . . ?
C46 C41 C42 119.3(3) . . ?
C46 C41 C38 121.4(2) . . ?
C42 C41 C38 119.3(3) . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 118.8(3) . . ?
C42 C43 C47 119.1(3) . . ?
C44 C43 C47 122.1(3) . . ?
C43 C44 C45 121.7(3) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C46 C45 C44 117.7(3) . . ?
C46 C45 C51 119.4(2) . . ?
C44 C45 C51 122.9(3) . . ?
C41 C46 C45 121.7(3) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C49 C47 C48 109.3(3) . . ?
C49 C47 C50 108.6(3) . . ?
C48 C47 C50 107.9(3) . . ?
C49 C47 C43 109.9(3) . . ?
C48 C47 C43 108.9(3) . . ?
C50 C47 C43 112.1(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C51 C52 110.0(3) . . ?
C45 C51 C53 109.2(3) . . ?
C52 C51 C53 110.1(3) . . ?
C45 C51 C54 112.6(2) . . ?
C52 C51 C54 107.8(3) . . ?
C53 C51 C54 107.1(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O1 C56 C57 127.1(3) . . ?
O1 C56 C55 114.9(3) . . ?
C57 C56 C55 118.0(3) . . ?
C56 C57 C58 127.8(3) . . ?
C56 C57 H57 116.1 . . ?
C58 C57 H57 116.1 . . ?
O2 C58 C57 125.9(3) . . ?
O2 C58 C59 115.4(3) . . ?
C57 C58 C59 118.7(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C60 C61 120.5(4) . . ?
C65 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C60 C61 C62 120.1(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C63 C62 C61 117.9(4) . . ?
C63 C62 H62 121.0 . . ?
C61 C62 H62 121.0 . . ?
C64 C63 C62 119.8(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 121.4(4) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C60 C65 C64 120.3(4) . . ?
C60 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C71 C66 C67 120.1(4) . . ?
C71 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 119.5(4) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C69 C68 C67 120.7(5) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 119.7(4) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C69 C70 C71 120.5(5) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C66 C71 C70 119.5(4) . . ?
C66 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C40 1.992(3) . ?
Ir1 C13 1.992(3) . ?
Ir1 N2 2.044(2) . ?
Ir1 N1 2.045(2) . ?
Ir1 O2 2.131(2) . ?
Ir1 O1 2.1573(19) . ?
S1 C7 1.730(3) . ?
S1 C6 1.734(3) . ?
S2 C34 1.730(3) . ?
S2 C33 1.740(3) . ?
O1 C56 1.270(3) . ?
O2 C58 1.266(3) . ?
N1 C7 1.325(4) . ?
N1 C1 1.396(4) . ?
N2 C34 1.322(4) . ?
N2 C28 1.402(4) . ?
C1 C2 1.383(4) . ?
C1 C6 1.409(4) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.435(4) . ?
C8 C9 1.400(4) . ?
C8 C13 1.419(4) . ?
C9 C10 1.374(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 C14 1.490(4) . ?
C12 C13 1.403(4) . ?
C12 H12 0.9500 . ?
C14 C19 1.389(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.394(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 C24 1.538(4) . ?
C17 C18 1.401(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(4) . ?
C18 C20 1.536(4) . ?
C19 H19 0.9500 . ?
C20 C23 1.530(4) . ?
C20 C21 1.530(4) . ?
C20 C22 1.535(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.527(5) . ?
C24 C25 1.528(4) . ?
C24 C27 1.536(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.384(4) . ?
C28 C33 1.408(4) . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.404(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(4) . ?
C32 H32 0.9500 . ?
C34 C35 1.440(4) . ?
C35 C36 1.387(4) . ?
C35 C40 1.426(4) . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.406(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(4) . ?
C38 C41 1.489(4) . ?
C39 C40 1.397(4) . ?
C39 H39 0.9500 . ?
C41 C46 1.383(4) . ?
C41 C42 1.399(4) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(4) . ?
C43 C47 1.541(4) . ?
C44 C45 1.407(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 C51 1.525(4) . ?
C46 H46 0.9500 . ?
C47 C49 1.520(5) . ?
C47 C48 1.534(5) . ?
C47 C50 1.535(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
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 1.540(4) . ?
C51 C53 1.542(5) . ?
C51 C54 1.545(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.522(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.389(4) . ?
C57 C58 1.409(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.500(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C65 1.347(6) . ?
C60 C61 1.363(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.431(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.374(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.371(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(5) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C71 1.368(6) . ?
C66 C67 1.371(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.386(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.351(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.369(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.384(7) . ?
C70 H70 0.9500 . ?
C71 H71 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
_geom_torsion_publ_flag
C40 Ir1 O1 C56 177.9(2) . . . . ?
N2 Ir1 O1 C56 -102.2(2) . . . . ?
N1 Ir1 O1 C56 83.0(2) . . . . ?
O2 Ir1 O1 C56 -2.9(2) . . . . ?
C13 Ir1 O2 C58 -177.7(2) . . . . ?
N2 Ir1 O2 C58 87.4(2) . . . . ?
N1 Ir1 O2 C58 -96.8(2) . . . . ?
O1 Ir1 O2 C58 -0.3(2) . . . . ?
C40 Ir1 N1 C7 98.5(2) . . . . ?
C13 Ir1 N1 C7 7.3(2) . . . . ?
O2 Ir1 N1 C7 -82.1(2) . . . . ?
O1 Ir1 N1 C7 -169.5(2) . . . . ?
C40 Ir1 N1 C1 -76.8(3) . . . . ?
C13 Ir1 N1 C1 -168.0(3) . . . . ?
O2 Ir1 N1 C1 102.7(3) . . . . ?
O1 Ir1 N1 C1 15.3(3) . . . . ?
C40 Ir1 N2 C34 8.31(18) . . . . ?
C13 Ir1 N2 C34 99.4(2) . . . . ?
O2 Ir1 N2 C34 -171.06(18) . . . . ?
O1 Ir1 N2 C34 -83.55(19) . . . . ?
C40 Ir1 N2 C28 -172.5(2) . . . . ?
C13 Ir1 N2 C28 -81.5(2) . . . . ?
O2 Ir1 N2 C28 8.1(2) . . . . ?
O1 Ir1 N2 C28 95.6(2) . . . . ?
C7 N1 C1 C2 -176.8(3) . . . . ?
Ir1 N1 C1 C2 -1.6(5) . . . . ?
C7 N1 C1 C6 1.1(4) . . . . ?
Ir1 N1 C1 C6 176.3(2) . . . . ?
N1 C1 C2 C3 178.2(3) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C4 C5 C6 S1 -177.8(3) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
N1 C1 C6 C5 -178.8(3) . . . . ?
C2 C1 C6 S1 177.8(2) . . . . ?
N1 C1 C6 S1 -0.2(3) . . . . ?
C7 S1 C6 C5 178.0(4) . . . . ?
C7 S1 C6 C1 -0.5(3) . . . . ?
C1 N1 C7 C8 171.6(3) . . . . ?
Ir1 N1 C7 C8 -4.7(4) . . . . ?
C1 N1 C7 S1 -1.4(3) . . . . ?
Ir1 N1 C7 S1 -177.79(13) . . . . ?
C6 S1 C7 N1 1.1(3) . . . . ?
C6 S1 C7 C8 -171.3(3) . . . . ?
N1 C7 C8 C9 -178.3(3) . . . . ?
S1 C7 C8 C9 -6.1(5) . . . . ?
N1 C7 C8 C13 -2.4(4) . . . . ?
S1 C7 C8 C13 169.7(2) . . . . ?
C13 C8 C9 C10 -2.6(5) . . . . ?
C7 C8 C9 C10 172.9(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C9 C10 C11 C14 -175.5(3) . . . . ?
C10 C11 C12 C13 -2.1(5) . . . . ?
C14 C11 C12 C13 175.6(3) . . . . ?
C11 C12 C13 C8 -0.3(4) . . . . ?
C11 C12 C13 Ir1 177.4(2) . . . . ?
C9 C8 C13 C12 2.7(4) . . . . ?
C7 C8 C13 C12 -173.3(3) . . . . ?
C9 C8 C13 Ir1 -175.5(2) . . . . ?
C7 C8 C13 Ir1 8.6(3) . . . . ?
C40 Ir1 C13 C12 79.2(3) . . . . ?
N2 Ir1 C13 C12 -1.0(3) . . . . ?
N1 Ir1 C13 C12 173.6(3) . . . . ?
O2 Ir1 C13 C12 -100.0(3) . . . . ?
C40 Ir1 C13 C8 -103.0(2) . . . . ?
N2 Ir1 C13 C8 176.8(2) . . . . ?
N1 Ir1 C13 C8 -8.6(2) . . . . ?
O2 Ir1 C13 C8 77.8(2) . . . . ?
C12 C11 C14 C19 -32.8(4) . . . . ?
C10 C11 C14 C19 144.9(3) . . . . ?
C12 C11 C14 C15 148.0(3) . . . . ?
C10 C11 C14 C15 -34.3(4) . . . . ?
C19 C14 C15 C16 -0.6(5) . . . . ?
C11 C14 C15 C16 178.6(3) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C14 C15 C16 C24 -176.2(3) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C24 C16 C17 C18 177.1(3) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C16 C17 C18 C20 179.1(3) . . . . ?
C15 C14 C19 C18 -0.9(5) . . . . ?
C11 C14 C19 C18 179.9(3) . . . . ?
C17 C18 C19 C14 1.8(5) . . . . ?
C20 C18 C19 C14 -178.5(3) . . . . ?
C19 C18 C20 C23 -180.0(3) . . . . ?
C17 C18 C20 C23 -0.3(5) . . . . ?
C19 C18 C20 C21 58.9(4) . . . . ?
C17 C18 C20 C21 -121.4(3) . . . . ?
C19 C18 C20 C22 -59.6(4) . . . . ?
C17 C18 C20 C22 120.0(3) . . . . ?
C17 C16 C24 C26 166.9(3) . . . . ?
C15 C16 C24 C26 -15.9(5) . . . . ?
C17 C16 C24 C25 47.1(4) . . . . ?
C15 C16 C24 C25 -135.6(3) . . . . ?
C17 C16 C24 C27 -71.9(4) . . . . ?
C15 C16 C24 C27 105.4(4) . . . . ?
C34 N2 C28 C29 -177.1(3) . . . . ?
Ir1 N2 C28 C29 3.7(4) . . . . ?
C34 N2 C28 C33 1.7(3) . . . . ?
Ir1 N2 C28 C33 -177.49(18) . . . . ?
N2 C28 C29 C30 -179.4(3) . . . . ?
C33 C28 C29 C30 1.9(4) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
C29 C30 C31 C32 -2.0(4) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 C28 2.6(4) . . . . ?
C31 C32 C33 S2 -179.7(2) . . . . ?
C29 C28 C33 C32 -3.7(4) . . . . ?
N2 C28 C33 C32 177.4(2) . . . . ?
C29 C28 C33 S2 178.2(2) . . . . ?
N2 C28 C33 S2 -0.7(3) . . . . ?
C34 S2 C33 C32 -178.2(3) . . . . ?
C34 S2 C33 C28 -0.3(2) . . . . ?
C28 N2 C34 C35 174.6(2) . . . . ?
Ir1 N2 C34 C35 -6.0(3) . . . . ?
C28 N2 C34 S2 -1.9(3) . . . . ?
Ir1 N2 C34 S2 177.43(11) . . . . ?
C33 S2 C34 N2 1.3(2) . . . . ?
C33 S2 C34 C35 -174.9(2) . . . . ?
N2 C34 C35 C36 -179.0(3) . . . . ?
S2 C34 C35 C36 -2.9(4) . . . . ?
N2 C34 C35 C40 -1.6(3) . . . . ?
S2 C34 C35 C40 174.5(2) . . . . ?
C40 C35 C36 C37 -3.1(4) . . . . ?
C34 C35 C36 C37 174.1(3) . . . . ?
C35 C36 C37 C38 -1.9(4) . . . . ?
C36 C37 C38 C39 4.4(4) . . . . ?
C36 C37 C38 C41 -176.1(3) . . . . ?
C37 C38 C39 C40 -2.1(4) . . . . ?
C41 C38 C39 C40 178.3(2) . . . . ?
C38 C39 C40 C35 -2.6(4) . . . . ?
C38 C39 C40 Ir1 176.3(2) . . . . ?
C36 C35 C40 C39 5.2(4) . . . . ?
C34 C35 C40 C39 -172.4(2) . . . . ?
C36 C35 C40 Ir1 -173.8(2) . . . . ?
C34 C35 C40 Ir1 8.6(3) . . . . ?
C13 Ir1 C40 C39 77.2(3) . . . . ?
N2 Ir1 C40 C39 172.0(3) . . . . ?
N1 Ir1 C40 C39 -3.7(3) . . . . ?
O1 Ir1 C40 C39 -100.2(2) . . . . ?
C13 Ir1 C40 C35 -103.9(2) . . . . ?
N2 Ir1 C40 C35 -9.16(19) . . . . ?
N1 Ir1 C40 C35 175.13(19) . . . . ?
O1 Ir1 C40 C35 78.6(2) . . . . ?
C39 C38 C41 C46 135.6(3) . . . . ?
C37 C38 C41 C46 -44.0(4) . . . . ?
C39 C38 C41 C42 -43.6(4) . . . . ?
C37 C38 C41 C42 136.8(3) . . . . ?
C46 C41 C42 C43 0.7(4) . . . . ?
C38 C41 C42 C43 179.9(3) . . . . ?
C41 C42 C43 C44 -1.6(4) . . . . ?
C41 C42 C43 C47 178.6(3) . . . . ?
C42 C43 C44 C45 1.1(4) . . . . ?
C47 C43 C44 C45 -179.2(3) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C43 C44 C45 C51 -178.1(3) . . . . ?
C42 C41 C46 C45 0.8(4) . . . . ?
C38 C41 C46 C45 -178.4(3) . . . . ?
C44 C45 C46 C41 -1.3(4) . . . . ?
C51 C45 C46 C41 177.2(3) . . . . ?
C42 C43 C47 C49 63.7(4) . . . . ?
C44 C43 C47 C49 -116.1(3) . . . . ?
C42 C43 C47 C48 -56.1(4) . . . . ?
C44 C43 C47 C48 124.2(3) . . . . ?
C42 C43 C47 C50 -175.4(3) . . . . ?
C44 C43 C47 C50 4.9(4) . . . . ?
C46 C45 C51 C52 57.6(4) . . . . ?
C44 C45 C51 C52 -124.0(3) . . . . ?
C46 C45 C51 C53 -63.3(4) . . . . ?
C44 C45 C51 C53 115.1(3) . . . . ?
C46 C45 C51 C54 177.9(3) . . . . ?
C44 C45 C51 C54 -3.7(4) . . . . ?
Ir1 O1 C56 C57 5.7(4) . . . . ?
Ir1 O1 C56 C55 -172.56(18) . . . . ?
O1 C56 C57 C58 -4.9(5) . . . . ?
C55 C56 C57 C58 173.3(3) . . . . ?
Ir1 O2 C58 C57 1.2(4) . . . . ?
Ir1 O2 C58 C59 -179.7(2) . . . . ?
C56 C57 C58 O2 0.9(5) . . . . ?
C56 C57 C58 C59 -178.2(3) . . . . ?
C65 C60 C61 C62 1.3(7) . . . . ?
C60 C61 C62 C63 -1.4(6) . . . . ?
C61 C62 C63 C64 0.7(6) . . . . ?
C62 C63 C64 C65 0.0(7) . . . . ?
C61 C60 C65 C64 -0.6(7) . . . . ?
C63 C64 C65 C60 0.0(7) . . . . ?
C71 C66 C67 C68 -1.0(6) . . . . ?
C66 C67 C68 C69 1.6(6) . . . . ?
C67 C68 C69 C70 -0.8(7) . . . . ?
C68 C69 C70 C71 -0.6(7) . . . . ?
C67 C66 C71 C70 -0.4(6) . . . . ?
C69 C70 C71 C66 1.2(6) . . . . ?
