#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:29:19 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707517.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_7707517
loop_
_publ_author_name
'Cheung, Wai-Man'
'Chong, Man-Chun'
'Sung, Herman H.-Y.'
'Cheng, Shun-Cheung'
'Williams, Ian D.'
'Ko, Chi-Chiu'
'Leung, Wa-Hung'
_publ_section_title
;
 Synthesis, structure and reactivity of iridium complexes containing a
 bis-cyclometalated tridentate CNC ligand.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8512
_journal_page_last               8523
_journal_paper_doi               10.1039/d1dt01269j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C58 H63 Ir N2 O4 S'
_chemical_formula_sum            'C58 H63 Ir N2 O4 S'
_chemical_formula_weight         1076.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-03
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-25 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.912(3)
_cell_angle_beta                 99.262(3)
_cell_angle_gamma                105.162(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3452(4)
_cell_length_b                   15.7451(6)
_cell_length_c                   16.1341(6)
_cell_measurement_reflns_used    12477
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.8050
_cell_measurement_theta_min      3.7630
_cell_volume                     2480.87(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00 141.00   1.00    4.00    --  113.00 -45.00  90.00   82
  2  ω   -116.00 -14.00   1.00    2.00    --  -39.95 -37.00-120.00  102
  3  ω    -61.00  -6.00   1.00    2.00    --  -39.95 125.00  60.00   55
  4  ω    -83.00  -6.00   1.00    2.00    --  -39.95 125.00 -30.00   77
  5  ω   -116.00 -27.00   1.00    2.00    --  -39.95 -37.00 150.00   89
  6  ω     45.00  97.00   1.00    2.00    --   39.95-125.00-120.00   52
  7  ω    138.00 178.00   1.00    4.00    --  113.00  30.00 120.00   40
  8  ω     41.00 136.00   1.00    4.00    --  113.00 -61.00 -30.00   95
  9  ω     84.00 122.00   1.00    4.00    --  113.00  30.00 120.00   38
 10  ω     83.00 176.00   1.00    4.00    --  113.00  61.00 -90.00   93
 11  ω     67.00 109.00   1.00    4.00    --  113.00-111.00-150.00   42
 12  ω     35.00  61.00   1.00    4.00    --  113.00-111.00-150.00   26
 13  ω     39.00 109.00   1.00    4.00    --  113.00-111.00   0.00   70
 14  ω     62.00 171.00   1.00    4.00    --  113.00  15.00  60.00  109
 15  ω     47.00 109.00   1.00    4.00    --  113.00-111.00 150.00   62
 16  ω     50.00 143.00   1.00    4.00    --  113.00 -61.00-180.00   93
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0782764000
_diffrn_orient_matrix_UB_12      0.0097701000
_diffrn_orient_matrix_UB_13      0.0915783000
_diffrn_orient_matrix_UB_21      -0.0420511000
_diffrn_orient_matrix_UB_22      0.0848217000
_diffrn_orient_matrix_UB_23      0.0221885000
_diffrn_orient_matrix_UB_31      -0.1296426000
_diffrn_orient_matrix_UB_32      -0.0563400000
_diffrn_orient_matrix_UB_33      0.0255334000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16355
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.966
_diffrn_reflns_theta_min         2.934
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71305
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0257
_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)+(0.0272P)²+0.3907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9437
_reflns_number_total             10011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01269j2.cif
_cod_data_source_block           wai264cu_173k
_cod_depositor_comments
'Adding full bibliography for 7707513--7707520.cif.'
_cod_database_code               7707517
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Ir N2 C40 H38 O Cl2 S'
_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   0.890
_shelx_estimated_absorpt_t_min   0.510
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C34, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C37A, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: C37(0.64) C37A(0.36) C38(0.64) H38A(0.64) H38B(0.64) H38C(0.64)
 C38A(0.36) H38D(0.36) H38E(0.36) H38F(0.36) C39(0.64) H39A(0.64) H39B(0.64)
 H39C(0.64) C39A(0.36) H39D(0.36) H39E(0.36) H39F(0.36) C40(0.64) H40A(0.64)
 H40B(0.64) H40C(0.64) C40A(0.36) H40D(0.36) H40E(0.36) H40F(0.36)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C23(H23), C25(H25), C26(H26), C32(H32),
 C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C53(H53), C55(H55),
  C56(H56), C62(H62), C63(H63), C65(H65), C66(H66), C72(H72), C73(H73),
 C75(H75), C76(H76)
4.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,
 H38C), C38A(H38D,H38E,H38F), C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F),
 C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,
 H70B,H70C), C77(H77A,H77B,H77C)
;
_olex2_date_sample_data_collection 2021-02-26
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.255
_oxdiff_exptl_absorpt_empirical_full_min 0.752
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.38753(2) 0.23327(2) 0.50486(2) 0.02000(4) Uani 1 1 d . . . . .
S1 S 0.19977(6) 0.29754(4) 0.63506(4) 0.02408(12) Uani 1 1 d . . . . .
O1 O 0.1242(2) 0.09438(14) 0.43933(15) 0.0383(5) Uani 1 1 d . . . . .
O2 O 0.33538(19) 0.29123(14) 0.61896(13) 0.0300(4) Uani 1 1 d . . . . .
O3 O 0.1508(2) 0.36252(14) 0.59120(14) 0.0336(4) Uani 1 1 d . . . . .
O4 O 0.1019(2) 0.21141(14) 0.62495(15) 0.0359(5) Uani 1 1 d . . . . .
N1 N 0.5726(2) 0.34285(14) 0.52711(14) 0.0205(4) Uani 1 1 d . . . . .
N2 N 0.5076(2) 0.14216(14) 0.55938(15) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.2246(3) 0.14652(18) 0.46712(18) 0.0296(6) Uani 1 1 d . . . . .
C11 C 0.5632(3) 0.39899(16) 0.46715(16) 0.0221(5) Uani 1 1 d . . . . .
C12 C 0.6769(3) 0.46039(19) 0.45305(18) 0.0280(5) Uani 1 1 d . . . . .
H12 H 0.6674 0.5001 0.4129 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8042(3) 0.4643(2) 0.49703(19) 0.0300(6) Uani 1 1 d . . . . .
H13 H 0.8835 0.5040 0.4853 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8144(3) 0.40922(19) 0.55873(18) 0.0290(6) Uani 1 1 d . . . . .
H14 H 0.9015 0.4104 0.5894 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6965(3) 0.35185(18) 0.57593(17) 0.0239(5) Uani 1 1 d . . . . .
C21 C 0.4252(3) 0.38971(17) 0.42126(16) 0.0224(5) Uani 1 1 d . . . . .
C22 C 0.3185(3) 0.32036(17) 0.43634(16) 0.0236(5) Uani 1 1 d . . . . .
C23 C 0.1865(3) 0.31138(18) 0.39383(17) 0.0246(5) Uani 1 1 d . . . . .
H23 H 0.1134 0.2664 0.4058 0.029 Uiso 1 1 calc R U . . .
C24 C 0.1582(3) 0.36659(19) 0.33386(17) 0.0268(5) Uani 1 1 d . . . . .
C25 C 0.2662(3) 0.43358(19) 0.31880(18) 0.0296(6) Uani 1 1 d . . . . .
H25 H 0.2496 0.4713 0.2778 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3980(3) 0.44603(18) 0.36288(18) 0.0273(5) Uani 1 1 d . . . . .
H26 H 0.4701 0.4933 0.3532 0.033 Uiso 1 1 calc R U . . .
C27 C 0.0122(3) 0.3503(2) 0.28506(19) 0.0330(6) Uani 1 1 d . . . . .
C28 C 0.0010(4) 0.4161(3) 0.2211(3) 0.0558(10) Uani 1 1 d . . . . .
H28A H -0.0939 0.4029 0.1916 0.084 Uiso 1 1 calc R U . . .
H28B H 0.0592 0.4105 0.1798 0.084 Uiso 1 1 calc R U . . .
H28C H 0.0307 0.4767 0.2511 0.084 Uiso 1 1 calc R U . . .
C29 C -0.0367(4) 0.2567(3) 0.2354(3) 0.0501(9) Uani 1 1 d . . . . .
H29A H -0.0424 0.2127 0.2752 0.075 Uiso 1 1 calc R U . . .
H29B H 0.0279 0.2494 0.1990 0.075 Uiso 1 1 calc R U . . .
H29C H -0.1270 0.2481 0.2004 0.075 Uiso 1 1 calc R U . . .
C30 C -0.0821(3) 0.3601(3) 0.3461(3) 0.0516(9) Uani 1 1 d . . . . .
H30A H -0.0565 0.4218 0.3731 0.077 Uiso 1 1 calc R U . . .
H30B H -0.0741 0.3210 0.3897 0.077 Uiso 1 1 calc R U . . .
H30C H -0.1765 0.3437 0.3151 0.077 Uiso 1 1 calc R U . . .
C31 C 0.7122(3) 0.31663(17) 0.65816(17) 0.0244(5) Uani 1 1 d . . . . .
C32 C 0.8262(3) 0.2877(2) 0.68699(19) 0.0306(6) Uani 1 1 d . . . . .
H32 H 0.8829 0.2771 0.6488 0.037 Uiso 1 1 calc R U . . .
C33 C 0.8569(3) 0.2746(2) 0.7709(2) 0.0359(6) Uani 1 1 d . . . . .
H33 H 0.9337 0.2537 0.7889 0.043 Uiso 1 1 calc R U . . .
C34 C 0.7784(3) 0.2911(2) 0.8293(2) 0.0369(6) Uani 1 1 d . U . . .
C35 C 0.6630(3) 0.3179(2) 0.79928(19) 0.0307(6) Uani 1 1 d . . . . .
H35 H 0.6060 0.3283 0.8374 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6295(3) 0.32990(18) 0.71519(18) 0.0259(5) Uani 1 1 d . . . . .
H36 H 0.5496 0.3473 0.6964 0.031 Uiso 1 1 calc R U . . .
C37 C 0.8152(11) 0.2773(6) 0.9224(6) 0.0499(13) Uani 0.64 1 d . U P A 1
C37A C 0.830(2) 0.2985(13) 0.9265(12) 0.0531(18) Uani 0.36 1 d . U P A 2
C38 C 0.9651(6) 0.3238(5) 0.9547(4) 0.0571(13) Uani 0.64 1 d . U P A 1
H38A H 1.0200 0.2966 0.9226 0.086 Uiso 0.64 1 calc R U P A 1
H38B H 0.9891 0.3182 1.0149 0.086 Uiso 0.64 1 calc R U P A 1
H38C H 0.9831 0.3868 0.9477 0.086 Uiso 0.64 1 calc R U P A 1
C38A C 0.9077(13) 0.3979(9) 0.9624(7) 0.064(2) Uani 0.36 1 d . U P A 2
H38D H 0.9780 0.4204 0.9295 0.095 Uiso 0.36 1 calc R U P A 2
H38E H 0.9505 0.4016 1.0219 0.095 Uiso 0.36 1 calc R U P A 2
H38F H 0.8429 0.4337 0.9583 0.095 Uiso 0.36 1 calc R U P A 2
C39 C 0.7969(7) 0.1769(5) 0.9291(4) 0.0644(14) Uani 0.64 1 d . U P A 1
H39A H 0.6994 0.1452 0.9169 0.097 Uiso 0.64 1 calc R U P A 1
H39B H 0.8371 0.1700 0.9865 0.097 Uiso 0.64 1 calc R U P A 1
H39C H 0.8425 0.1525 0.8882 0.097 Uiso 0.64 1 calc R U P A 1
C39A C 0.9334(12) 0.2498(10) 0.9484(7) 0.058(2) Uani 0.36 1 d . U P A 2
H39D H 0.8983 0.1885 0.9200 0.088 Uiso 0.36 1 calc R U P A 2
H39E H 0.9525 0.2498 1.0099 0.088 Uiso 0.36 1 calc R U P A 2
H39F H 1.0175 0.2791 0.9296 0.088 Uiso 0.36 1 calc R U P A 2
C40 C 0.7311(9) 0.3124(7) 0.9778(5) 0.0671(17) Uani 0.64 1 d . U P A 1
H40A H 0.7419 0.3754 0.9730 0.101 Uiso 0.64 1 calc R U P A 1
H40B H 0.7621 0.3055 1.0369 0.101 Uiso 0.64 1 calc R U P A 1
H40C H 0.6348 0.2791 0.9595 0.101 Uiso 0.64 1 calc R U P A 1
C40A C 0.7119(14) 0.2664(11) 0.9701(8) 0.062(2) Uani 0.36 1 d . U P A 2
H40D H 0.6529 0.3060 0.9641 0.092 Uiso 0.36 1 calc R U P A 2
H40E H 0.7462 0.2664 1.0304 0.092 Uiso 0.36 1 calc R U P A 2
H40F H 0.6597 0.2060 0.9443 0.092 Uiso 0.36 1 calc R U P A 2
C41 C 0.5972(3) 0.13358(18) 0.50788(19) 0.0280(5) Uani 1 1 d . . . . .
C42 C 0.7082(3) 0.1010(2) 0.5342(2) 0.0386(7) Uani 1 1 d . . . . .
H42 H 0.7739 0.1007 0.4994 0.046 Uiso 1 1 calc R U . . .
C43 C 0.7212(4) 0.0693(2) 0.6112(2) 0.0426(7) Uani 1 1 d . . . . .
H43 H 0.7969 0.0479 0.6307 0.051 Uiso 1 1 calc R U . . .
C44 C 0.6228(3) 0.0692(2) 0.6592(2) 0.0374(7) Uani 1 1 d . . . . .
H44 H 0.6266 0.0434 0.7104 0.045 Uiso 1 1 calc R U . . .
C45 C 0.5175(3) 0.10685(18) 0.63342(18) 0.0291(5) Uani 1 1 d . . . . .
C51 C 0.5672(3) 0.15634(17) 0.42212(18) 0.0263(5) Uani 1 1 d . . . . .
C52 C 0.4577(3) 0.19239(17) 0.40301(17) 0.0238(5) Uani 1 1 d . . . . .
C53 C 0.4160(3) 0.20477(19) 0.31941(17) 0.0280(5) Uani 1 1 d . . . . .
H53 H 0.3397 0.2274 0.3060 0.034 Uiso 1 1 calc R U . . .
C54 C 0.4826(3) 0.18507(19) 0.25511(18) 0.0300(6) Uani 1 1 d . . . . .
C55 C 0.5944(3) 0.1512(2) 0.2767(2) 0.0342(6) Uani 1 1 d . . . . .
H55 H 0.6425 0.1379 0.2342 0.041 Uiso 1 1 calc R U . . .
C56 C 0.6354(3) 0.1370(2) 0.3586(2) 0.0326(6) Uani 1 1 d . . . . .
H56 H 0.7111 0.1137 0.3718 0.039 Uiso 1 1 calc R U . . .
C57 C 0.4449(4) 0.2073(3) 0.1654(2) 0.0422(8) Uani 1 1 d . . . . .
C58 C 0.5508(4) 0.2942(4) 0.1567(3) 0.0731(16) Uani 1 1 d . . . . .
H58A H 0.5486 0.3418 0.1993 0.110 Uiso 1 1 calc R U . . .
H58B H 0.5289 0.3106 0.1000 0.110 Uiso 1 1 calc R U . . .
H58C H 0.6421 0.2854 0.1655 0.110 Uiso 1 1 calc R U . . .
C59 C 0.4455(7) 0.1326(5) 0.0995(3) 0.095(2) Uani 1 1 d . . . . .
H59A H 0.5378 0.1256 0.1051 0.143 Uiso 1 1 calc R U . . .
H59B H 0.4169 0.1468 0.0427 0.143 Uiso 1 1 calc R U . . .
H59C H 0.3824 0.0772 0.1083 0.143 Uiso 1 1 calc R U . . .
C60 C 0.3048(3) 0.2243(3) 0.1478(2) 0.0453(8) Uani 1 1 d . . . . .
H60A H 0.2357 0.1733 0.1595 0.068 Uiso 1 1 calc R U . . .
H60B H 0.2826 0.2329 0.0883 0.068 Uiso 1 1 calc R U . . .
H60C H 0.3062 0.2777 0.1843 0.068 Uiso 1 1 calc R U . . .
C61 C 0.4117(3) 0.09824(18) 0.68618(18) 0.0293(6) Uani 1 1 d . . . . .
C62 C 0.2730(3) 0.06920(19) 0.65125(18) 0.0308(6) Uani 1 1 d . . . . .
H62 H 0.2444 0.0646 0.5917 0.037 Uiso 1 1 calc R U . . .
C63 C 0.1756(3) 0.0469(2) 0.70151(19) 0.0330(6) Uani 1 1 d . . . . .
H63 H 0.0817 0.0278 0.6757 0.040 Uiso 1 1 calc R U . . .
C64 C 0.2127(3) 0.05188(19) 0.78897(19) 0.0319(6) Uani 1 1 d . . . . .
C65 C 0.3526(3) 0.0820(2) 0.82419(19) 0.0335(6) Uani 1 1 d . . . . .
H65 H 0.3814 0.0869 0.8838 0.040 Uiso 1 1 calc R U . . .
C66 C 0.4488(3) 0.10451(19) 0.77410(19) 0.0321(6) Uani 1 1 d . . . . .
H66 H 0.5427 0.1248 0.7999 0.039 Uiso 1 1 calc R U . . .
C67 C 0.1087(4) 0.0285(2) 0.8469(2) 0.0424(7) Uani 1 1 d . . . . .
C68 C 0.1229(5) 0.1119(3) 0.9089(3) 0.0613(11) Uani 1 1 d . . . . .
H68A H 0.2165 0.1330 0.9414 0.092 Uiso 1 1 calc R U . . .
H68B H 0.0591 0.0972 0.9477 0.092 Uiso 1 1 calc R U . . .
H68C H 0.1023 0.1585 0.8770 0.092 Uiso 1 1 calc R U . . .
C69 C 0.1400(5) -0.0432(3) 0.8990(3) 0.0590(11) Uani 1 1 d . . . . .
H69A H 0.1415 -0.0946 0.8607 0.088 Uiso 1 1 calc R U . . .
H69B H 0.0693 -0.0615 0.9328 0.088 Uiso 1 1 calc R U . . .
H69C H 0.2291 -0.0193 0.9367 0.088 Uiso 1 1 calc R U . . .
C70 C -0.0369(4) -0.0040(4) 0.7975(3) 0.0661(13) Uani 1 1 d . . . . .
H70A H -0.0999 -0.0172 0.8370 0.099 Uiso 1 1 calc R U . . .
H70B H -0.0474 -0.0578 0.7588 0.099 Uiso 1 1 calc R U . . .
H70C H -0.0573 0.0422 0.7649 0.099 Uiso 1 1 calc R U . . .
C71 C 0.2417(3) 0.34069(18) 0.74436(18) 0.0251(5) Uani 1 1 d . . . . .
C72 C 0.3000(3) 0.2954(2) 0.8027(2) 0.0363(6) Uani 1 1 d . . . . .
H72 H 0.3184 0.2415 0.7842 0.044 Uiso 1 1 calc R U . . .
C73 C 0.3315(3) 0.3284(2) 0.8879(2) 0.0375(7) Uani 1 1 d . . . . .
H73 H 0.3721 0.2969 0.9272 0.045 Uiso 1 1 calc R U . . .
C74 C 0.3056(3) 0.4059(2) 0.9174(2) 0.0379(7) Uani 1 1 d . . . . .
C75 C 0.2500(4) 0.4513(3) 0.8578(2) 0.0496(9) Uani 1 1 d . . . . .
H75 H 0.2330 0.5056 0.8762 0.060 Uiso 1 1 calc R U . . .
C76 C 0.2186(4) 0.4198(2) 0.7722(2) 0.0418(7) Uani 1 1 d . . . . .
H76 H 0.1812 0.4525 0.7327 0.050 Uiso 1 1 calc R U . . .
C77 C 0.3336(4) 0.4382(3) 1.0109(2) 0.0530(9) Uani 1 1 d . . . . .
H77A H 0.2505 0.4166 1.0337 0.080 Uiso 1 1 calc R U . . .
H77B H 0.3624 0.5033 1.0199 0.080 Uiso 1 1 calc R U . . .
H77C H 0.4062 0.4158 1.0399 0.080 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 N2 101.50(8) . . ?
N1 Ir1 O2 88.17(8) . . ?
N1 Ir1 N2 90.59(8) . . ?
C1 Ir1 O2 97.67(10) . . ?
C1 Ir1 N1 169.77(10) . . ?
C1 Ir1 N2 96.44(10) . . ?
C1 Ir1 C22 91.14(11) . . ?
C1 Ir1 C52 89.52(12) . . ?
C22 Ir1 O2 90.63(9) . . ?
C22 Ir1 N1 80.35(9) . . ?
C22 Ir1 N2 164.67(9) . . ?
C52 Ir1 O2 172.78(9) . . ?
C52 Ir1 N1 84.62(9) . . ?
C52 Ir1 N2 78.28(10) . . ?
C52 Ir1 C22 88.51(10) . . ?
O2 S1 C71 100.96(12) . . ?
O3 S1 O2 113.55(12) . . ?
O3 S1 C71 106.28(13) . . ?
O4 S1 O2 112.03(13) . . ?
O4 S1 O3 114.55(13) . . ?
O4 S1 C71 108.23(13) . . ?
S1 O2 Ir1 129.38(12) . . ?
C11 N1 Ir1 109.82(16) . . ?
C15 N1 Ir1 129.97(17) . . ?
C15 N1 C11 118.5(2) . . ?
C41 N2 Ir1 107.80(17) . . ?
C45 N2 Ir1 133.47(19) . . ?
C45 N2 C41 118.1(2) . . ?
O1 C1 Ir1 176.1(3) . . ?
N1 C11 C12 121.5(2) . . ?
N1 C11 C21 115.4(2) . . ?
C12 C11 C21 123.1(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
N1 C15 C14 120.7(2) . . ?
N1 C15 C31 122.5(2) . . ?
C14 C15 C31 115.8(2) . . ?
C22 C21 C11 118.0(2) . . ?
C26 C21 C11 122.2(2) . . ?
C26 C21 C22 119.8(2) . . ?
C21 C22 Ir1 112.36(18) . . ?
C23 C22 Ir1 128.2(2) . . ?
C23 C22 C21 118.6(2) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.1(2) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C27 119.9(3) . . ?
C25 C24 C23 118.1(2) . . ?
C25 C24 C27 121.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C24 C27 C28 112.6(3) . . ?
C24 C27 C29 109.4(2) . . ?
C29 C27 C28 107.5(3) . . ?
C30 C27 C24 110.1(3) . . ?
C30 C27 C28 107.3(3) . . ?
C30 C27 C29 109.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C15 120.8(2) . . ?
C36 C31 C15 119.4(2) . . ?
C36 C31 C32 118.4(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.7(3) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 117.2(3) . . ?
C33 C34 C37 121.0(5) . . ?
C33 C34 C37A 121.9(9) . . ?
C35 C34 C37 121.8(5) . . ?
C35 C34 C37A 119.8(9) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.7(3) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C34 C37 C39 110.2(7) . . ?
C38 C37 C34 108.5(7) . . ?
C38 C37 C39 106.4(8) . . ?
C40 C37 C34 112.4(8) . . ?
C40 C37 C38 109.6(8) . . ?
C40 C37 C39 109.5(8) . . ?
C34 C37A C38A 109.3(12) . . ?
C39A C37A C34 113.2(15) . . ?
C39A C37A C38A 104.1(14) . . ?
C39A C37A C40A 110.1(14) . . ?
C40A C37A C34 110.2(14) . . ?
C40A C37A C38A 109.9(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N2 C41 C42 121.8(3) . . ?
N2 C41 C51 116.5(2) . . ?
C42 C41 C51 121.7(3) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.3(3) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(3) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
N2 C45 C44 120.9(3) . . ?
N2 C45 C61 122.4(3) . . ?
C44 C45 C61 116.4(3) . . ?
C52 C51 C41 117.4(2) . . ?
C56 C51 C41 122.7(3) . . ?
C56 C51 C52 119.6(3) . . ?
C51 C52 Ir1 114.7(2) . . ?
C53 C52 Ir1 126.2(2) . . ?
C53 C52 C51 118.8(2) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.1(3) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C55 117.7(3) . . ?
C53 C54 C57 121.7(3) . . ?
C55 C54 C57 120.4(3) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.0(3) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.7(3) . . ?
C55 C56 H56 119.7 . . ?
C54 C57 C58 107.5(3) . . ?
C59 C57 C54 110.8(3) . . ?
C59 C57 C58 110.5(4) . . ?
C59 C57 C60 108.1(3) . . ?
C60 C57 C54 113.0(3) . . ?
C60 C57 C58 106.8(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C45 122.2(3) . . ?
C62 C61 C66 117.3(3) . . ?
C66 C61 C45 119.7(3) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.5(3) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 H63 119.4 . . ?
C62 C63 C64 121.3(3) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C65 117.2(3) . . ?
C63 C64 C67 123.0(3) . . ?
C65 C64 C67 119.8(3) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.3(3) . . ?
C66 C65 H65 119.3 . . ?
C61 C66 H66 119.3 . . ?
C65 C66 C61 121.5(3) . . ?
C65 C66 H66 119.3 . . ?
C64 C67 C68 108.7(3) . . ?
C64 C67 C69 109.4(3) . . ?
C69 C67 C68 108.0(3) . . ?
C70 C67 C64 112.2(3) . . ?
C70 C67 C68 108.9(4) . . ?
C70 C67 C69 109.5(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 S1 119.9(2) . . ?
C76 C71 S1 120.9(2) . . ?
C76 C71 C72 119.2(3) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0(3) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.1 . . ?
C74 C73 C72 121.8(3) . . ?
C74 C73 H73 119.1 . . ?
C73 C74 C75 117.3(3) . . ?
C73 C74 C77 121.0(3) . . ?
C75 C74 C77 121.7(3) . . ?
C74 C75 H75 119.1 . . ?
C76 C75 C74 121.8(3) . . ?
C76 C75 H75 119.1 . . ?
C71 C76 C75 119.9(3) . . ?
C71 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
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 2.1914(19) . ?
Ir1 N1 2.172(2) . ?
Ir1 N2 2.274(2) . ?
Ir1 C1 1.844(3) . ?
Ir1 C22 2.032(3) . ?
Ir1 C52 2.022(3) . ?
S1 O2 1.4938(19) . ?
S1 O3 1.443(2) . ?
S1 O4 1.442(2) . ?
S1 C71 1.776(3) . ?
O1 C1 1.138(4) . ?
N1 C11 1.374(3) . ?
N1 C15 1.358(3) . ?
N2 C41 1.364(4) . ?
N2 C45 1.360(3) . ?
C11 C12 1.378(4) . ?
C11 C21 1.463(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(4) . ?
C15 C31 1.482(3) . ?
C21 C22 1.404(4) . ?
C21 C26 1.393(3) . ?
C22 C23 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(4) . ?
C24 C25 1.391(4) . ?
C24 C27 1.532(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.535(5) . ?
C27 C29 1.533(5) . ?
C27 C30 1.519(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.398(4) . ?
C31 C36 1.391(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(4) . ?
C34 C35 1.397(4) . ?
C34 C37 1.537(10) . ?
C34 C37A 1.557(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.514(12) . ?
C37 C39 1.556(12) . ?
C37 C40 1.510(15) . ?
C37A C38A 1.57(2) . ?
C37A C39A 1.49(2) . ?
C37A C40A 1.50(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 C42 1.396(4) . ?
C41 C51 1.464(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(4) . ?
C45 C61 1.477(4) . ?
C51 C52 1.397(4) . ?
C51 C56 1.391(4) . ?
C52 C53 1.395(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(4) . ?
C54 C55 1.403(4) . ?
C54 C57 1.532(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.377(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.546(6) . ?
C57 C59 1.517(6) . ?
C57 C60 1.529(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.392(4) . ?
C61 C66 1.396(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.391(4) . ?
C64 C65 1.405(4) . ?
C64 C67 1.530(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.376(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.540(5) . ?
C67 C69 1.533(5) . ?
C67 C70 1.518(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.385(4) . ?
C71 C76 1.380(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.383(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.378(5) . ?
C74 C75 1.386(5) . ?
C74 C77 1.506(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.382(5) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
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 N1 C11 C12 -163.3(2) . . . . ?
Ir1 N1 C11 C21 17.7(3) . . . . ?
Ir1 N1 C15 C14 155.7(2) . . . . ?
Ir1 N1 C15 C31 -36.5(4) . . . . ?
Ir1 N2 C41 C42 163.6(3) . . . . ?
Ir1 N2 C41 C51 -19.2(3) . . . . ?
Ir1 N2 C45 C44 -165.0(2) . . . . ?
Ir1 N2 C45 C61 21.0(4) . . . . ?
Ir1 C22 C23 C24 -165.5(2) . . . . ?
Ir1 C52 C53 C54 171.2(2) . . . . ?
S1 C71 C72 C73 -179.4(3) . . . . ?
S1 C71 C76 C75 178.9(3) . . . . ?
O2 S1 C71 C72 -57.3(3) . . . . ?
O2 S1 C71 C76 121.9(3) . . . . ?
O3 S1 O2 Ir1 -73.15(19) . . . . ?
O3 S1 C71 C72 -176.0(2) . . . . ?
O3 S1 C71 C76 3.2(3) . . . . ?
O4 S1 O2 Ir1 58.6(2) . . . . ?
O4 S1 C71 C72 60.5(3) . . . . ?
O4 S1 C71 C76 -120.3(3) . . . . ?
N1 C11 C12 C13 2.6(4) . . . . ?
N1 C11 C21 C22 -5.8(3) . . . . ?
N1 C11 C21 C26 175.4(2) . . . . ?
N1 C15 C31 C32 149.1(3) . . . . ?
N1 C15 C31 C36 -44.9(4) . . . . ?
N2 C41 C42 C43 5.8(5) . . . . ?
N2 C41 C51 C52 5.8(4) . . . . ?
N2 C41 C51 C56 -169.0(3) . . . . ?
N2 C45 C61 C62 42.6(4) . . . . ?
N2 C45 C61 C66 -148.5(3) . . . . ?
C11 N1 C15 C14 -7.8(4) . . . . ?
C11 N1 C15 C31 160.0(2) . . . . ?
C11 C12 C13 C14 -3.8(4) . . . . ?
C11 C21 C22 Ir1 -10.5(3) . . . . ?
C11 C21 C22 C23 179.3(2) . . . . ?
C11 C21 C26 C25 178.2(3) . . . . ?
C12 C11 C21 C22 175.2(3) . . . . ?
C12 C11 C21 C26 -3.6(4) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 N1 6.7(4) . . . . ?
C13 C14 C15 C31 -162.0(3) . . . . ?
C14 C15 C31 C32 -42.5(4) . . . . ?
C14 C15 C31 C36 123.6(3) . . . . ?
C15 N1 C11 C12 3.3(4) . . . . ?
C15 N1 C11 C21 -175.7(2) . . . . ?
C15 C31 C32 C33 164.9(3) . . . . ?
C15 C31 C36 C35 -164.0(3) . . . . ?
C21 C11 C12 C13 -178.5(3) . . . . ?
C21 C22 C23 C24 3.0(4) . . . . ?
C22 C21 C26 C25 -0.7(4) . . . . ?
C22 C23 C24 C25 -1.7(4) . . . . ?
C22 C23 C24 C27 176.4(3) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C23 C24 C27 C28 -178.9(3) . . . . ?
C23 C24 C27 C29 -59.5(4) . . . . ?
C23 C24 C27 C30 61.3(4) . . . . ?
C24 C25 C26 C21 2.1(4) . . . . ?
C25 C24 C27 C28 -0.9(4) . . . . ?
C25 C24 C27 C29 118.5(3) . . . . ?
C25 C24 C27 C30 -120.7(3) . . . . ?
C26 C21 C22 Ir1 168.4(2) . . . . ?
C26 C21 C22 C23 -1.8(4) . . . . ?
C27 C24 C25 C26 -178.9(3) . . . . ?
C31 C32 C33 C34 -1.3(5) . . . . ?
C32 C31 C36 C35 2.5(4) . . . . ?
C32 C33 C34 C35 2.8(5) . . . . ?
C32 C33 C34 C37 -179.2(5) . . . . ?
C32 C33 C34 C37A -165.1(9) . . . . ?
C33 C34 C35 C36 -1.6(5) . . . . ?
C33 C34 C37 C38 49.6(9) . . . . ?
C33 C34 C37 C39 -66.5(8) . . . . ?
C33 C34 C37 C40 171.0(6) . . . . ?
C33 C34 C37A C38A 90.4(15) . . . . ?
C33 C34 C37A C39A -25.0(16) . . . . ?
C33 C34 C37A C40A -148.7(11) . . . . ?
C34 C35 C36 C31 -1.0(5) . . . . ?
C35 C34 C37 C38 -132.4(7) . . . . ?
C35 C34 C37 C39 111.4(7) . . . . ?
C35 C34 C37 C40 -11.1(10) . . . . ?
C35 C34 C37A C38A -77.1(15) . . . . ?
C35 C34 C37A C39A 167.4(10) . . . . ?
C35 C34 C37A C40A 43.7(16) . . . . ?
C36 C31 C32 C33 -1.3(4) . . . . ?
C37 C34 C35 C36 -179.6(5) . . . . ?
C37A C34 C35 C36 166.6(8) . . . . ?
C41 N2 C45 C44 5.1(4) . . . . ?
C41 N2 C45 C61 -168.9(3) . . . . ?
C41 C42 C43 C44 1.2(5) . . . . ?
C41 C51 C52 Ir1 13.6(3) . . . . ?
C41 C51 C52 C53 -172.3(2) . . . . ?
C41 C51 C56 C55 173.2(3) . . . . ?
C42 C41 C51 C52 -177.0(3) . . . . ?
C42 C41 C51 C56 8.3(5) . . . . ?
C42 C43 C44 C45 -4.9(5) . . . . ?
C43 C44 C45 N2 1.8(5) . . . . ?
C43 C44 C45 C61 176.1(3) . . . . ?
C44 C45 C61 C62 -131.6(3) . . . . ?
C44 C45 C61 C66 37.3(4) . . . . ?
C45 N2 C41 C42 -8.9(4) . . . . ?
C45 N2 C41 C51 168.3(2) . . . . ?
C45 C61 C62 C63 168.8(3) . . . . ?
C45 C61 C66 C65 -168.7(3) . . . . ?
C51 C41 C42 C43 -171.2(3) . . . . ?
C51 C52 C53 C54 -2.1(4) . . . . ?
C52 C51 C56 C55 -1.4(4) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C52 C53 C54 C57 -173.9(3) . . . . ?
C53 C54 C55 C56 0.8(5) . . . . ?
C53 C54 C57 C58 99.7(4) . . . . ?
C53 C54 C57 C59 -139.5(4) . . . . ?
C53 C54 C57 C60 -18.0(5) . . . . ?
C54 C55 C56 C51 -0.4(5) . . . . ?
C55 C54 C57 C58 -74.6(4) . . . . ?
C55 C54 C57 C59 46.3(5) . . . . ?
C55 C54 C57 C60 167.8(3) . . . . ?
C56 C51 C52 Ir1 -171.5(2) . . . . ?
C56 C51 C52 C53 2.6(4) . . . . ?
C57 C54 C55 C56 175.3(3) . . . . ?
C61 C62 C63 C64 -0.6(5) . . . . ?
C62 C61 C66 C65 0.7(4) . . . . ?
C62 C63 C64 C65 1.1(4) . . . . ?
C62 C63 C64 C67 179.6(3) . . . . ?
C63 C64 C65 C66 -0.8(4) . . . . ?
C63 C64 C67 C68 -118.1(4) . . . . ?
C63 C64 C67 C69 124.2(3) . . . . ?
C63 C64 C67 C70 2.4(5) . . . . ?
C64 C65 C66 C61 -0.2(5) . . . . ?
C65 C64 C67 C68 60.3(4) . . . . ?
C65 C64 C67 C69 -57.4(4) . . . . ?
C65 C64 C67 C70 -179.2(3) . . . . ?
C66 C61 C62 C63 -0.4(4) . . . . ?
C67 C64 C65 C66 -179.3(3) . . . . ?
C71 S1 O2 Ir1 173.53(15) . . . . ?
C71 C72 C73 C74 0.5(5) . . . . ?
C72 C71 C76 C75 -1.9(5) . . . . ?
C72 C73 C74 C75 -1.8(5) . . . . ?
C72 C73 C74 C77 176.6(3) . . . . ?
C73 C74 C75 C76 1.4(6) . . . . ?
C74 C75 C76 C71 0.5(6) . . . . ?
C76 C71 C72 C73 1.4(5) . . . . ?
C77 C74 C75 C76 -177.1(4) . . . . ?
