#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:49:25 +0100 (vie 25 de mar de 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016131.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_7016131
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_moiety         'C49 H39 Ir N2 O2 S2'
_chemical_formula_sum            'C49 H39 Ir N2 O2 S2'
_chemical_formula_weight         944.14
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.5776(11)
_cell_angle_beta                 96.7837(10)
_cell_angle_gamma                102.7945(10)
_cell_formula_units_Z            2
_cell_length_a                   12.02816(13)
_cell_length_b                   13.34812(17)
_cell_length_c                   17.7144(2)
_cell_measurement_reflns_used    15425
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.2514
_cell_measurement_theta_min      2.974
_cell_volume                     2731.64(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega -60.00 -34.10 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- -16.8924 179.0000 -180.0000 37

2 omega -47.00 -4.30 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 -77.0000 90.0000 61

3 omega -9.00 89.00 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 77.0000 -30.0000 140

4 omega 15.00 74.50 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 -124.0000 112.0000 85

5 omega 18.00 79.60 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 77.0000 120.0000 88

6 omega -43.00 49.40 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 -77.0000 -150.0000 132

7 omega -5.00 47.50 0.7000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 38.0000 -120.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0210143
_diffrn_orient_matrix_UB_12      0.0003209
_diffrn_orient_matrix_UB_13      0.0357659
_diffrn_orient_matrix_UB_21      0.0564174
_diffrn_orient_matrix_UB_22      0.0233698
_diffrn_orient_matrix_UB_23      0.0190181
_diffrn_orient_matrix_UB_31      -0.0104676
_diffrn_orient_matrix_UB_32      0.0497198
_diffrn_orient_matrix_UB_33      -0.0034475
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23069
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.89564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;
;
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         11108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0413P)²+0.1987P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                9936
_reflns_number_total             11108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10305a.txt
_cod_data_source_block           101214_S4_LM
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7016131
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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 0.156248(10) 0.394976(9) 0.302256(7) 0.01714(5) Uani 1 1 d . . .
S1 S 0.25407(8) 0.25972(7) 0.08513(5) 0.02571(19) Uani 1 1 d . . .
S2 S -0.09155(8) 0.55231(7) 0.40882(5) 0.02581(19) Uani 1 1 d . . .
O1 O 0.33769(19) 0.46472(18) 0.33432(13) 0.0226(5) Uani 1 1 d . . .
O2 O 0.1686(2) 0.30928(18) 0.39866(14) 0.0242(5) Uani 1 1 d . . .
N1 N 0.2090(2) 0.3010(2) 0.22159(16) 0.0198(6) Uani 1 1 d . . .
N2 N 0.0842(2) 0.4902(2) 0.36950(15) 0.0195(6) Uani 1 1 d . . .
C1 C 0.4048(3) 0.4288(3) 0.3791(2) 0.0244(7) Uani 1 1 d . . .
C2 C 0.3729(3) 0.3561(3) 0.4287(2) 0.0324(9) Uani 1 1 d . . .
H2 H 0.4344 0.3384 0.4592 0.039 Uiso 1 1 calc R . .
C3 C 0.2621(3) 0.3060(3) 0.4392(2) 0.0281(8) Uani 1 1 d . . .
C4 C 0.5324(3) 0.4727(3) 0.3786(2) 0.0347(9) Uani 1 1 d . . .
H4C H 0.5544 0.5442 0.4039 0.052 Uiso 1 1 calc R . .
H4A H 0.5483 0.4713 0.3256 0.052 Uiso 1 1 calc R . .
H4B H 0.5770 0.4308 0.4060 0.052 Uiso 1 1 calc R . .
C5 C 0.2468(4) 0.2395(4) 0.5026(2) 0.0418(10) Uani 1 1 d . . .
H5C H 0.2392 0.2817 0.5493 0.063 Uiso 1 1 calc R . .
H5B H 0.3139 0.2098 0.5121 0.063 Uiso 1 1 calc R . .
H5A H 0.1772 0.1835 0.4877 0.063 Uiso 1 1 calc R . .
C6 C 0.2185(3) 0.1984(3) 0.2162(2) 0.0206(7) Uani 1 1 d . . .
C7 C 0.2026(3) 0.1332(3) 0.2720(2) 0.0279(8) Uani 1 1 d . . .
H7 H 0.1852 0.1570 0.3205 0.034 Uiso 1 1 calc R . .
C8 C 0.2125(3) 0.0316(3) 0.2554(2) 0.0323(9) Uani 1 1 d . . .
H8 H 0.2036 -0.0138 0.2935 0.039 Uiso 1 1 calc R . .
C9 C 0.2354(3) -0.0044(3) 0.1837(2) 0.0309(9) Uani 1 1 d . . .
H9 H 0.2414 -0.0741 0.1738 0.037 Uiso 1 1 calc R . .
C10 C 0.2495(3) 0.0588(3) 0.1272(2) 0.0288(8) Uani 1 1 d . . .
H10 H 0.2640 0.0336 0.0782 0.035 Uiso 1 1 calc R . .
C11 C 0.2420(3) 0.1621(3) 0.1440(2) 0.0230(7) Uani 1 1 d . . .
C12 C 0.2243(3) 0.3420(3) 0.15743(19) 0.0190(7) Uani 1 1 d . . .
C13 C 0.2015(3) 0.4425(3) 0.1507(2) 0.0215(7) Uani 1 1 d . . .
C14 C 0.1523(3) 0.4789(3) 0.21473(19) 0.0184(7) Uani 1 1 d . . .
C15 C 0.1108(3) 0.5673(2) 0.20823(19) 0.0197(7) Uani 1 1 d . . .
H15 H 0.0764 0.5942 0.2488 0.024 Uiso 1 1 calc R . .
C16 C 0.1192(3) 0.6166(2) 0.14299(19) 0.0202(7) Uani 1 1 d . . .
C17 C 0.0722(3) 0.7042(3) 0.1211(2) 0.0224(7) Uani 1 1 d . . .
C18 C 0.0035(3) 0.7589(3) 0.1581(2) 0.0295(8) Uani 1 1 d . . .
H18 H -0.0159 0.7450 0.2071 0.035 Uiso 1 1 calc R . .
C19 C -0.0355(4) 0.8341(3) 0.1209(2) 0.0359(9) Uani 1 1 d . . .
H19 H -0.0842 0.8709 0.1443 0.043 Uiso 1 1 calc R . .
C20 C -0.0047(3) 0.8568(3) 0.0502(2) 0.0342(9) Uani 1 1 d . . .
H20 H -0.0304 0.9103 0.0268 0.041 Uiso 1 1 calc R . .
C21 C 0.0640(3) 0.8014(3) 0.0134(2) 0.0327(9) Uani 1 1 d . . .
H21 H 0.0842 0.8159 -0.0353 0.039 Uiso 1 1 calc R . .
C22 C 0.1021(3) 0.7251(3) 0.0493(2) 0.0240(7) Uani 1 1 d . . .
C23 C 0.1751(3) 0.6547(3) 0.0208(2) 0.0252(8) Uani 1 1 d . . .
C24 C 0.1738(3) 0.5838(3) 0.0832(2) 0.0234(7) Uani 1 1 d . . .
C25 C 0.2141(3) 0.4944(3) 0.0861(2) 0.0234(7) Uani 1 1 d . . .
H25 H 0.2492 0.4691 0.0454 0.028 Uiso 1 1 calc R . .
C26 C 0.1239(4) 0.5934(3) -0.0589(2) 0.0369(9) Uani 1 1 d . . .
H26A H 0.1730 0.5473 -0.0736 0.055 Uiso 1 1 calc R . .
H26C H 0.1202 0.6419 -0.0968 0.055 Uiso 1 1 calc R . .
H26B H 0.0463 0.5522 -0.0570 0.055 Uiso 1 1 calc R . .
C27 C 0.2986(3) 0.7184(3) 0.0186(3) 0.0394(10) Uani 1 1 d . . .
H27B H 0.3306 0.7571 0.0692 0.059 Uiso 1 1 calc R . .
H27C H 0.2964 0.7669 -0.0194 0.059 Uiso 1 1 calc R . .
H27A H 0.3471 0.6715 0.0045 0.059 Uiso 1 1 calc R . .
C28 C 0.1301(3) 0.5742(3) 0.42633(19) 0.0203(7) Uani 1 1 d . . .
C29 C 0.2448(3) 0.6134(3) 0.4554(2) 0.0288(8) Uani 1 1 d . . .
H29 H 0.3025 0.5837 0.4365 0.035 Uiso 1 1 calc R . .
C30 C 0.2742(3) 0.6967(3) 0.5125(2) 0.0326(9) Uani 1 1 d . . .
H30 H 0.3529 0.7251 0.5326 0.039 Uiso 1 1 calc R . .
C31 C 0.1887(4) 0.7399(3) 0.5413(2) 0.0352(9) Uani 1 1 d . . .
H31 H 0.2105 0.7967 0.5810 0.042 Uiso 1 1 calc R . .
C32 C 0.0739(4) 0.7010(3) 0.5129(2) 0.0322(9) Uani 1 1 d . . .
H32 H 0.0161 0.7298 0.5327 0.039 Uiso 1 1 calc R . .
C33 C 0.0452(3) 0.6188(3) 0.45464(19) 0.0240(7) Uani 1 1 d . . .
C34 C -0.0296(3) 0.4692(3) 0.3554(2) 0.0214(7) Uani 1 1 d . . .
C35 C -0.0885(3) 0.3804(3) 0.30177(19) 0.0205(7) Uani 1 1 d . . .
C36 C -0.2087(3) 0.3443(3) 0.2851(2) 0.0229(7) Uani 1 1 d . . .
H36 H -0.2583 0.3818 0.3068 0.027 Uiso 1 1 calc R . .
C37 C -0.2529(3) 0.2539(3) 0.2370(2) 0.0239(7) Uani 1 1 d . . .
C38 C -0.3787(3) 0.1970(3) 0.2105(2) 0.0272(8) Uani 1 1 d . . .
C39 C -0.3641(3) 0.1026(3) 0.1597(2) 0.0270(8) Uani 1 1 d . . .
C40 C -0.4467(3) 0.0205(3) 0.1190(2) 0.0346(9) Uani 1 1 d . . .
H40 H -0.5260 0.0190 0.1189 0.042 Uiso 1 1 calc R . .
C41 C -0.4145(3) -0.0591(3) 0.0788(2) 0.0367(9) Uani 1 1 d . . .
H41 H -0.4718 -0.1157 0.0511 0.044 Uiso 1 1 calc R . .
C42 C -0.2987(3) -0.0574(3) 0.0782(2) 0.0328(9) Uani 1 1 d . . .
H42 H -0.2775 -0.1133 0.0507 0.039 Uiso 1 1 calc R . .
C43 C -0.2134(3) 0.0252(3) 0.1176(2) 0.0258(8) Uani 1 1 d . . .
H43 H -0.1342 0.0272 0.1166 0.031 Uiso 1 1 calc R . .
C44 C -0.2475(3) 0.1047(3) 0.1582(2) 0.0226(7) Uani 1 1 d . . .
C45 C -0.1779(3) 0.1993(3) 0.20622(19) 0.0205(7) Uani 1 1 d . . .
C46 C -0.0593(3) 0.2357(3) 0.22139(19) 0.0195(7) Uani 1 1 d . . .
H46 H -0.0109 0.1977 0.1988 0.023 Uiso 1 1 calc R . .
C47 C -0.0103(3) 0.3283(3) 0.26997(19) 0.0191(7) Uani 1 1 d . . .
C48 C -0.4398(3) 0.1620(3) 0.2783(2) 0.0378(10) Uani 1 1 d . . .
H48C H -0.4427 0.2229 0.3130 0.057 Uiso 1 1 calc R . .
H48A H -0.3974 0.1188 0.3061 0.057 Uiso 1 1 calc R . .
H48B H -0.5184 0.1219 0.2591 0.057 Uiso 1 1 calc R . .
C49 C -0.4439(3) 0.2625(3) 0.1651(2) 0.0359(9) Uani 1 1 d . . .
H49A H -0.4011 0.2873 0.1241 0.054 Uiso 1 1 calc R . .
H49C H -0.4521 0.3218 0.1993 0.054 Uiso 1 1 calc R . .
H49B H -0.5203 0.2205 0.1426 0.054 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'
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'
S S 0.1246 0.1234 '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
O1 C1 C2 126.6(3) . . ?
O1 C1 C4 115.3(3) . . ?
O2 Ir1 O1 87.40(9) . . ?
O2 C3 C2 126.1(3) . . ?
O2 C3 C5 114.5(3) . . ?
N1 Ir1 O1 84.78(10) . . ?
N1 Ir1 O2 99.90(10) . . ?
N1 C6 C11 112.8(3) . . ?
N1 C12 S1 114.4(3) . . ?
N1 C12 C13 118.8(3) . . ?
N2 Ir1 O1 101.64(10) . . ?
N2 Ir1 O2 86.57(10) . . ?
N2 Ir1 N1 171.16(10) . . ?
N2 C28 C33 112.9(3) . . ?
N2 C34 S2 114.3(3) . . ?
N2 C34 C35 118.5(3) . . ?
C1 O1 Ir1 124.0(2) . . ?
C1 C2 H2 115.9 . . ?
C1 C2 C3 128.2(3) . . ?
C1 C4 H4C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C2 C1 C4 118.1(3) . . ?
C2 C3 C5 119.4(3) . . ?
C3 O2 Ir1 125.1(2) . . ?
C3 C2 H2 115.9 . . ?
C3 C5 H5C 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
H4C C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H5C C5 H5B 109.5 . . ?
H5C C5 H5A 109.5 . . ?
H5B C5 H5A 109.5 . . ?
C6 N1 Ir1 133.5(2) . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(3) . . ?
C6 C11 S1 110.3(3) . . ?
C6 C11 C10 120.6(3) . . ?
C7 C6 N1 126.6(3) . . ?
C7 C6 C11 120.5(3) . . ?
C7 C8 H8 119.5 . . ?
C8 C7 H7 120.8 . . ?
C8 C9 H9 119.4 . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.1(3) . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C10 C11 S1 129.1(3) . . ?
C11 C10 H10 121.0 . . ?
C12 S1 C11 89.90(17) . . ?
C12 N1 Ir1 113.4(2) . . ?
C12 N1 C6 112.5(3) . . ?
C13 C12 S1 126.4(3) . . ?
C13 C14 Ir1 114.5(2) . . ?
C13 C25 H25 120.9 . . ?
C14 Ir1 O1 89.88(11) . . ?
C14 Ir1 O2 177.22(10) . . ?
C14 Ir1 N1 80.43(12) . . ?
C14 Ir1 N2 93.39(12) . . ?
C14 C13 C12 111.9(3) . . ?
C14 C15 H15 119.7 . . ?
C15 C14 Ir1 129.3(2) . . ?
C15 C14 C13 116.3(3) . . ?
C15 C16 C17 129.5(3) . . ?
C15 C16 C24 122.4(3) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C16 C24 C23 111.2(3) . . ?
C17 C18 H18 121.1 . . ?
C17 C22 C23 111.3(3) . . ?
C18 C17 C16 130.4(3) . . ?
C18 C17 C22 121.3(3) . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(4) . . ?
C19 C18 C17 117.8(4) . . ?
C19 C18 H18 121.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C20 C19 H19 119.3 . . ?
C20 C21 H21 120.6 . . ?
C21 C20 H20 119.8 . . ?
C21 C22 C17 120.2(3) . . ?
C21 C22 C23 128.5(3) . . ?
C22 C17 C16 108.2(3) . . ?
C22 C21 C20 118.8(4) . . ?
C22 C21 H21 120.6 . . ?
C22 C23 C24 101.0(3) . . ?
C22 C23 C26 113.0(3) . . ?
C22 C23 C27 110.0(3) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26C 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C24 C16 C17 108.0(3) . . ?
C24 C23 C26 111.8(3) . . ?
C24 C23 C27 111.0(3) . . ?
C24 C25 C13 118.2(3) . . ?
C24 C25 H25 120.9 . . ?
C25 C13 C12 124.5(3) . . ?
C25 C13 C14 123.2(3) . . ?
C25 C24 C16 119.2(3) . . ?
C25 C24 C23 129.6(3) . . ?
C26 C23 C27 109.8(3) . . ?
H26A C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H27B C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
C28 N2 Ir1 133.5(2) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.7(4) . . ?
C28 C33 S2 110.2(3) . . ?
C29 C28 N2 126.9(3) . . ?
C29 C28 C33 120.3(3) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(4) . . ?
C30 C29 H29 120.6 . . ?
C30 C31 H31 119.5 . . ?
C31 C30 H30 119.7 . . ?
C31 C32 H32 121.0 . . ?
C31 C32 C33 118.0(4) . . ?
C32 C31 C30 121.0(4) . . ?
C32 C31 H31 119.5 . . ?
C32 C33 S2 128.4(3) . . ?
C32 C33 C28 121.3(3) . . ?
C33 C32 H32 121.0 . . ?
C34 S2 C33 89.80(17) . . ?
C34 N2 Ir1 113.7(2) . . ?
C34 N2 C28 112.8(3) . . ?
C35 C34 S2 127.1(3) . . ?
C35 C36 H36 120.7 . . ?
C35 C47 Ir1 115.6(2) . . ?
C36 C35 C34 124.9(3) . . ?
C36 C35 C47 123.1(3) . . ?
C36 C37 C38 129.3(3) . . ?
C36 C37 C45 119.7(3) . . ?
C37 C36 C35 118.6(3) . . ?
C37 C36 H36 120.7 . . ?
C37 C38 C39 101.0(3) . . ?
C37 C38 C48 111.6(3) . . ?
C37 C45 C44 108.4(3) . . ?
C38 C48 H48C 109.5 . . ?
C38 C48 H48A 109.5 . . ?
C38 C48 H48B 109.5 . . ?
C38 C49 H49A 109.5 . . ?
C38 C49 H49C 109.5 . . ?
C38 C49 H49B 109.5 . . ?
C39 C38 C48 110.0(3) . . ?
C39 C40 H40 119.9 . . ?
C39 C44 C45 108.4(3) . . ?
C40 C39 C38 129.6(3) . . ?
C40 C39 C44 119.2(4) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(4) . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.7(4) . . ?
C42 C41 H41 119.8 . . ?
C42 C43 H43 121.0 . . ?
C43 C42 H42 119.6 . . ?
C43 C44 C39 121.3(3) . . ?
C43 C44 C45 130.2(3) . . ?
C44 C39 C38 111.1(3) . . ?
C44 C43 C42 118.1(3) . . ?
C44 C43 H43 121.0 . . ?
C45 C37 C38 111.0(3) . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.3(3) . . ?
C46 C45 C37 121.9(3) . . ?
C46 C45 C44 129.7(3) . . ?
C46 C47 Ir1 128.0(2) . . ?
C46 C47 C35 116.4(3) . . ?
C47 Ir1 O1 178.35(11) . . ?
C47 Ir1 O2 93.17(11) . . ?
C47 Ir1 N1 93.60(12) . . ?
C47 Ir1 N2 79.94(12) . . ?
C47 Ir1 C14 89.56(13) . . ?
C47 C35 C34 111.9(3) . . ?
C47 C46 H46 119.8 . . ?
H48C C48 H48A 109.5 . . ?
H48C C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C38 C37 111.5(3) . . ?
C49 C38 C39 111.6(3) . . ?
C49 C38 C48 110.8(3) . . ?
H49A C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49C C49 H49B 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 O1 2.158(2) . ?
Ir1 O2 2.155(2) . ?
Ir1 N1 2.058(3) . ?
Ir1 N2 2.055(3) . ?
Ir1 C14 2.001(3) . ?
Ir1 C47 1.993(3) . ?
S1 C11 1.739(4) . ?
S1 C12 1.728(3) . ?
S2 C33 1.746(4) . ?
S2 C34 1.735(3) . ?
O1 C1 1.267(4) . ?
O2 C3 1.272(4) . ?
N1 C6 1.395(4) . ?
N1 C12 1.323(4) . ?
N2 C28 1.397(4) . ?
N2 C34 1.323(4) . ?
C1 C2 1.393(5) . ?
C1 C4 1.518(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(5) . ?
C3 C5 1.502(5) . ?
C4 H4C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C7 1.382(5) . ?
C6 C11 1.406(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(5) . ?
C12 C13 1.440(5) . ?
C13 C14 1.431(5) . ?
C13 C25 1.401(5) . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 C17 1.473(5) . ?
C16 C24 1.395(5) . ?
C17 C18 1.395(5) . ?
C17 C22 1.399(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(5) . ?
C22 C23 1.512(5) . ?
C23 C24 1.523(5) . ?
C23 C26 1.546(5) . ?
C23 C27 1.547(5) . ?
C24 C25 1.386(5) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27A 0.9800 . ?
C28 C29 1.379(5) . ?
C28 C33 1.408(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.407(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(5) . ?
C34 C35 1.435(5) . ?
C35 C36 1.405(5) . ?
C35 C47 1.422(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.369(5) . ?
C37 C38 1.529(5) . ?
C37 C45 1.405(5) . ?
C38 C39 1.530(5) . ?
C38 C48 1.539(5) . ?
C38 C49 1.522(5) . ?
C39 C40 1.379(5) . ?
C39 C44 1.400(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(5) . ?
C44 C45 1.474(5) . ?
C45 C46 1.385(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.403(5) . ?
C48 H48C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49C 0.9800 . ?
C49 H49B 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 O1 C1 C2 -16.1(5) . . . . ?
Ir1 O1 C1 C4 165.3(2) . . . . ?
Ir1 O2 C3 C2 -0.4(5) . . . . ?
Ir1 O2 C3 C5 -179.4(3) . . . . ?
Ir1 N1 C6 C7 -6.6(5) . . . . ?
Ir1 N1 C6 C11 170.6(2) . . . . ?
Ir1 N1 C12 S1 -173.67(14) . . . . ?
Ir1 N1 C12 C13 -1.0(4) . . . . ?
Ir1 N2 C28 C29 -3.4(5) . . . . ?
Ir1 N2 C28 C33 177.4(2) . . . . ?
Ir1 N2 C34 S2 -177.44(15) . . . . ?
Ir1 N2 C34 C35 5.2(4) . . . . ?
Ir1 C14 C15 C16 178.0(2) . . . . ?
S1 C12 C13 C14 165.4(2) . . . . ?
S1 C12 C13 C25 -8.3(5) . . . . ?
S2 C34 C35 C36 -1.7(5) . . . . ?
S2 C34 C35 C47 -178.3(3) . . . . ?
O1 Ir1 O2 C3 -9.0(3) . . . . ?
O1 Ir1 N1 C6 104.1(3) . . . . ?
O1 Ir1 N1 C12 -85.3(2) . . . . ?
O1 Ir1 N2 C28 -4.4(3) . . . . ?
O1 Ir1 N2 C34 174.1(2) . . . . ?
O1 Ir1 C14 C13 75.9(2) . . . . ?
O1 Ir1 C14 C15 -102.9(3) . . . . ?
O1 Ir1 C47 C35 -159(4) . . . . ?
O1 Ir1 C47 C46 23(4) . . . . ?
O1 C1 C2 C3 1.1(7) . . . . ?
O2 Ir1 O1 C1 16.7(3) . . . . ?
O2 Ir1 N1 C6 17.6(3) . . . . ?
O2 Ir1 N1 C12 -171.8(2) . . . . ?
O2 Ir1 N2 C28 82.2(3) . . . . ?
O2 Ir1 N2 C34 -99.2(2) . . . . ?
O2 Ir1 C14 C13 88(2) . . . . ?
O2 Ir1 C14 C15 -91(2) . . . . ?
O2 Ir1 C47 C35 90.7(2) . . . . ?
O2 Ir1 C47 C46 -87.7(3) . . . . ?
N1 Ir1 O1 C1 -83.5(3) . . . . ?
N1 Ir1 O2 C3 75.2(3) . . . . ?
N1 Ir1 N2 C28 -140.4(6) . . . . ?
N1 Ir1 N2 C34 38.2(7) . . . . ?
N1 Ir1 C14 C13 -8.8(2) . . . . ?
N1 Ir1 C14 C15 172.3(3) . . . . ?
N1 Ir1 C47 C35 -169.2(2) . . . . ?
N1 Ir1 C47 C46 12.4(3) . . . . ?
N1 C6 C7 C8 178.2(3) . . . . ?
N1 C6 C11 S1 1.1(4) . . . . ?
N1 C6 C11 C10 -177.3(3) . . . . ?
N1 C12 C13 C14 -6.2(4) . . . . ?
N1 C12 C13 C25 -179.9(3) . . . . ?
N2 Ir1 O1 C1 102.7(3) . . . . ?
N2 Ir1 O2 C3 -110.8(3) . . . . ?
N2 Ir1 N1 C6 -119.0(6) . . . . ?
N2 Ir1 N1 C12 51.6(7) . . . . ?
N2 Ir1 C14 C13 177.5(2) . . . . ?
N2 Ir1 C14 C15 -1.3(3) . . . . ?
N2 Ir1 C47 C35 4.8(2) . . . . ?
N2 Ir1 C47 C46 -173.6(3) . . . . ?
N2 C28 C29 C30 -179.2(3) . . . . ?
N2 C28 C33 S2 0.4(4) . . . . ?
N2 C28 C33 C32 178.0(3) . . . . ?
N2 C34 C35 C36 175.3(3) . . . . ?
N2 C34 C35 C47 -1.3(4) . . . . ?
C1 C2 C3 O2 8.4(7) . . . . ?
C1 C2 C3 C5 -172.7(4) . . . . ?
C4 C1 C2 C3 179.7(4) . . . . ?
C6 N1 C12 S1 -1.0(4) . . . . ?
C6 N1 C12 C13 171.6(3) . . . . ?
C6 C7 C8 C9 -1.4(6) . . . . ?
C7 C6 C11 S1 178.5(3) . . . . ?
C7 C6 C11 C10 0.1(5) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C9 C10 C11 S1 -179.2(3) . . . . ?
C9 C10 C11 C6 -1.2(5) . . . . ?
C11 S1 C12 N1 1.4(3) . . . . ?
C11 S1 C12 C13 -170.6(3) . . . . ?
C11 C6 C7 C8 1.2(5) . . . . ?
C12 S1 C11 C6 -1.4(3) . . . . ?
C12 S1 C11 C10 176.8(3) . . . . ?
C12 N1 C6 C7 -177.2(3) . . . . ?
C12 N1 C6 C11 -0.1(4) . . . . ?
C12 C13 C14 Ir1 10.7(4) . . . . ?
C12 C13 C14 C15 -170.4(3) . . . . ?
C12 C13 C25 C24 171.1(3) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C14 Ir1 O1 C1 -163.9(3) . . . . ?
C14 Ir1 O2 C3 -21(2) . . . . ?
C14 Ir1 N1 C6 -165.2(3) . . . . ?
C14 Ir1 N1 C12 5.4(2) . . . . ?
C14 Ir1 N2 C28 -95.0(3) . . . . ?
C14 Ir1 N2 C34 83.6(2) . . . . ?
C14 Ir1 C47 C35 -88.8(3) . . . . ?
C14 Ir1 C47 C46 92.8(3) . . . . ?
C14 C13 C25 C24 -1.9(5) . . . . ?
C14 C15 C16 C17 173.7(3) . . . . ?
C14 C15 C16 C24 -3.2(5) . . . . ?
C15 C16 C17 C18 -2.6(6) . . . . ?
C15 C16 C17 C22 -179.0(3) . . . . ?
C15 C16 C24 C23 -177.4(3) . . . . ?
C15 C16 C24 C25 4.8(5) . . . . ?
C16 C17 C18 C19 -175.4(3) . . . . ?
C16 C17 C22 C21 177.1(3) . . . . ?
C16 C17 C22 C23 -2.2(4) . . . . ?
C16 C24 C25 C13 -2.1(5) . . . . ?
C17 C16 C24 C23 5.0(4) . . . . ?
C17 C16 C24 C25 -172.7(3) . . . . ?
C17 C18 C19 C20 -1.9(6) . . . . ?
C17 C22 C23 C24 4.9(4) . . . . ?
C17 C22 C23 C26 124.4(3) . . . . ?
C17 C22 C23 C27 -112.5(3) . . . . ?
C18 C17 C22 C21 0.3(5) . . . . ?
C18 C17 C22 C23 -179.1(3) . . . . ?
C18 C19 C20 C21 2.1(6) . . . . ?
C19 C20 C21 C22 -1.1(6) . . . . ?
C20 C21 C22 C17 -0.1(5) . . . . ?
C20 C21 C22 C23 179.1(3) . . . . ?
C21 C22 C23 C24 -174.4(4) . . . . ?
C21 C22 C23 C26 -54.8(5) . . . . ?
C21 C22 C23 C27 68.3(5) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
C22 C23 C24 C16 -6.0(4) . . . . ?
C22 C23 C24 C25 171.5(3) . . . . ?
C23 C24 C25 C13 -179.5(3) . . . . ?
C24 C16 C17 C18 174.7(4) . . . . ?
C24 C16 C17 C22 -1.7(4) . . . . ?
C25 C13 C14 Ir1 -175.6(3) . . . . ?
C25 C13 C14 C15 3.4(5) . . . . ?
C26 C23 C24 C16 -126.4(3) . . . . ?
C26 C23 C24 C25 51.1(5) . . . . ?
C27 C23 C24 C16 110.6(3) . . . . ?
C27 C23 C24 C25 -71.9(5) . . . . ?
C28 N2 C34 S2 1.4(4) . . . . ?
C28 N2 C34 C35 -176.0(3) . . . . ?
C28 C29 C30 C31 0.9(6) . . . . ?
C29 C28 C33 S2 -178.9(3) . . . . ?
C29 C28 C33 C32 -1.3(5) . . . . ?
C29 C30 C31 C32 -0.6(6) . . . . ?
C30 C31 C32 C33 -0.6(6) . . . . ?
C31 C32 C33 S2 178.7(3) . . . . ?
C31 C32 C33 C28 1.5(5) . . . . ?
C33 S2 C34 N2 -1.0(3) . . . . ?
C33 S2 C34 C35 176.1(3) . . . . ?
C33 C28 C29 C30 0.1(5) . . . . ?
C34 S2 C33 C28 0.3(3) . . . . ?
C34 S2 C33 C32 -177.1(4) . . . . ?
C34 N2 C28 C29 178.1(3) . . . . ?
C34 N2 C28 C33 -1.2(4) . . . . ?
C34 C35 C36 C37 -175.1(3) . . . . ?
C34 C35 C47 Ir1 -3.5(4) . . . . ?
C34 C35 C47 C46 175.1(3) . . . . ?
C35 C36 C37 C38 179.0(3) . . . . ?
C35 C36 C37 C45 0.6(5) . . . . ?
C36 C35 C47 Ir1 179.9(3) . . . . ?
C36 C35 C47 C46 -1.5(5) . . . . ?
C36 C37 C38 C39 -179.0(4) . . . . ?
C36 C37 C38 C48 -62.1(5) . . . . ?
C36 C37 C38 C49 62.4(5) . . . . ?
C36 C37 C45 C44 178.8(3) . . . . ?
C36 C37 C45 C46 -1.8(5) . . . . ?
C37 C38 C39 C40 179.5(4) . . . . ?
C37 C38 C39 C44 0.6(4) . . . . ?
C37 C45 C46 C47 1.4(5) . . . . ?
C38 C37 C45 C44 0.1(4) . . . . ?
C38 C37 C45 C46 179.5(3) . . . . ?
C38 C39 C40 C41 -177.6(4) . . . . ?
C38 C39 C44 C43 178.1(3) . . . . ?
C38 C39 C44 C45 -0.6(4) . . . . ?
C39 C40 C41 C42 -0.4(7) . . . . ?
C39 C44 C45 C37 0.3(4) . . . . ?
C39 C44 C45 C46 -179.0(3) . . . . ?
C40 C39 C44 C43 -0.9(5) . . . . ?
C40 C39 C44 C45 -179.6(3) . . . . ?
C40 C41 C42 C43 -0.7(6) . . . . ?
C41 C42 C43 C44 1.0(6) . . . . ?
C42 C43 C44 C39 -0.2(5) . . . . ?
C42 C43 C44 C45 178.2(3) . . . . ?
C43 C44 C45 C37 -178.2(4) . . . . ?
C43 C44 C45 C46 2.5(6) . . . . ?
C44 C39 C40 C41 1.2(6) . . . . ?
C44 C45 C46 C47 -179.4(3) . . . . ?
C45 C37 C38 C39 -0.4(4) . . . . ?
C45 C37 C38 C48 116.4(3) . . . . ?
C45 C37 C38 C49 -119.1(3) . . . . ?
C45 C46 C47 Ir1 178.6(2) . . . . ?
C45 C46 C47 C35 0.2(5) . . . . ?
C47 Ir1 O1 C1 -94(4) . . . . ?
C47 Ir1 O2 C3 169.5(3) . . . . ?
C47 Ir1 N1 C6 -76.2(3) . . . . ?
C47 Ir1 N1 C12 94.4(2) . . . . ?
C47 Ir1 N2 C28 176.1(3) . . . . ?
C47 Ir1 N2 C34 -5.4(2) . . . . ?
C47 Ir1 C14 C13 -102.6(2) . . . . ?
C47 Ir1 C14 C15 78.6(3) . . . . ?
C47 C35 C36 C37 1.1(5) . . . . ?
C48 C38 C39 C40 61.5(5) . . . . ?
C48 C38 C39 C44 -117.3(3) . . . . ?
C49 C38 C39 C40 -61.9(5) . . . . ?
C49 C38 C39 C44 119.2(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.067 -0.060 0.440 965 293 ' '
