#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305393.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_4305393
loop_
_publ_author_name
'Min-Sik Eum'
'Chong Shik Chin'
'Song yi Kim'
'Choongil Kim'
'Sung Kwon Kang'
'Nam Hwi Hur'
'Ji Hoon Seo'
'Gu Young Kim'
'Young Kwan Kim'
_publ_section_title
;
Ligand Effects on Luminescence of New Type Blue Light-Emitting
Mono(2-phenylpyridinato)iridium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6289
_journal_page_last               6295
_journal_paper_doi               10.1021/ic800376e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C49 H41 Cl Ir N2 P2, C F3 O3 S, C H Cl3'
_chemical_formula_sum            'C51 H42 Cl4 F3 Ir N2 O3 P2 S'
_chemical_formula_weight         1215.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.132(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4325(8)
_cell_length_b                   22.5809(16)
_cell_length_c                   21.5244(16)
_cell_measurement_reflns_used    5464
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      2.33
_cell_volume                     5069.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64298
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.004
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03, (Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.186
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+19.1142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                6740
_reflns_number_total             9955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800376e-file003_1.cif
_cod_data_source_block           irphpyr3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4305393
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ir Ir 0.75808(3) 0.883338(14) 0.180858(13) 0.03274(11) Uani 1 1 d . . .
N1 N 0.9491(6) 0.8617(3) 0.1827(3) 0.0407(16) Uani 1 1 d . . .
C2 C 1.0259(8) 0.8661(4) 0.2338(4) 0.053(2) Uani 1 1 d . . .
H2 H 0.9901 0.8771 0.2714 0.063 Uiso 1 1 calc R . .
C3 C 1.1554(9) 0.8550(5) 0.2320(5) 0.067(3) Uani 1 1 d . . .
H3 H 1.2069 0.8587 0.2676 0.080 Uiso 1 1 calc R . .
C4 C 1.2065(9) 0.8383(6) 0.1768(6) 0.082(4) Uani 1 1 d . . .
H4 H 1.2940 0.8309 0.1746 0.099 Uiso 1 1 calc R . .
C5 C 1.1298(9) 0.8325(5) 0.1246(5) 0.071(3) Uani 1 1 d . . .
H5 H 1.1643 0.8197 0.0874 0.085 Uiso 1 1 calc R . .
C6 C 1.0008(8) 0.8460(4) 0.1279(4) 0.048(2) Uani 1 1 d . . .
C7 C 0.9086(8) 0.8473(4) 0.0749(4) 0.047(2) Uani 1 1 d . . .
C8 C 0.9401(11) 0.8314(5) 0.0147(5) 0.073(3) Uani 1 1 d . . .
H8 H 1.0207 0.8160 0.0064 0.088 Uiso 1 1 calc R . .
C9 C 0.8502(12) 0.8387(6) -0.0324(5) 0.087(4) Uani 1 1 d . . .
H9 H 0.8695 0.8279 -0.0729 0.104 Uiso 1 1 calc R . .
C10 C 0.7330(12) 0.8619(5) -0.0196(4) 0.074(3) Uani 1 1 d . . .
H10 H 0.6741 0.8678 -0.0521 0.089 Uiso 1 1 calc R . .
C11 C 0.6994(9) 0.8766(4) 0.0395(4) 0.051(2) Uani 1 1 d . . .
H11 H 0.6175 0.8911 0.0467 0.061 Uiso 1 1 calc R . .
C12 C 0.7864(8) 0.8701(4) 0.0894(4) 0.0390(19) Uani 1 1 d . . .
N13 N 0.7375(6) 0.8895(3) 0.2788(3) 0.0434(17) Uani 1 1 d . . .
C14 C 0.7190(8) 0.8891(4) 0.3302(4) 0.053(2) Uani 1 1 d . . .
C15 C 0.6935(12) 0.8888(6) 0.3969(4) 0.084(4) Uani 1 1 d . . .
H15A H 0.7356 0.9219 0.4164 0.127 Uiso 1 1 calc R . .
H15B H 0.7253 0.8526 0.4150 0.127 Uiso 1 1 calc R . .
H15C H 0.6028 0.8915 0.4031 0.127 Uiso 1 1 calc R . .
P16 P 0.81831(19) 0.98517(10) 0.17436(10) 0.0379(5) Uani 1 1 d . . .
C17 C 0.7487(8) 1.0346(4) 0.1157(4) 0.0398(19) Uani 1 1 d . . .
C18 C 0.8066(9) 1.0892(4) 0.1069(4) 0.053(2) Uani 1 1 d . . .
H18 H 0.8795 1.0992 0.1302 0.064 Uiso 1 1 calc R . .
C19 C 0.7563(10) 1.1296(4) 0.0631(5) 0.061(3) Uani 1 1 d . . .
H19 H 0.7959 1.1660 0.0572 0.073 Uiso 1 1 calc R . .
C20 C 0.6494(10) 1.1152(5) 0.0296(4) 0.060(3) Uani 1 1 d . . .
H20 H 0.6158 1.1416 0.0005 0.072 Uiso 1 1 calc R . .
C21 C 0.5904(10) 1.0611(4) 0.0388(4) 0.058(3) Uani 1 1 d . . .
H21 H 0.5168 1.0516 0.0158 0.070 Uiso 1 1 calc R . .
C22 C 0.6393(9) 1.0212(4) 0.0815(4) 0.054(2) Uani 1 1 d . . .
H22 H 0.5983 0.9851 0.0874 0.064 Uiso 1 1 calc R . .
C23 C 0.7801(9) 1.0219(4) 0.2470(4) 0.050(2) Uani 1 1 d . . .
C24 C 0.6730(9) 1.0577(4) 0.2501(5) 0.057(2) Uani 1 1 d . . .
H24 H 0.6259 1.0665 0.2141 0.068 Uiso 1 1 calc R . .
C25 C 0.6357(12) 1.0806(5) 0.3067(6) 0.080(3) Uani 1 1 d . . .
H25 H 0.5627 1.1040 0.3087 0.096 Uiso 1 1 calc R . .
C26 C 0.7064(13) 1.0687(5) 0.3600(5) 0.080(4) Uani 1 1 d . . .
H26 H 0.6814 1.0844 0.3978 0.096 Uiso 1 1 calc R . .
C27 C 0.8131(12) 1.0337(5) 0.3574(5) 0.075(3) Uani 1 1 d . . .
H27 H 0.8604 1.0262 0.3937 0.090 Uiso 1 1 calc R . .
C28 C 0.8523(10) 1.0093(4) 0.3018(4) 0.060(3) Uani 1 1 d . . .
H28 H 0.9244 0.9851 0.3006 0.071 Uiso 1 1 calc R . .
C29 C 0.9884(8) 0.9969(4) 0.1590(4) 0.050(2) Uani 1 1 d . . .
C30 C 1.0298(9) 0.9821(4) 0.0991(5) 0.065(3) Uani 1 1 d . . .
H30 H 0.9710 0.9676 0.0698 0.078 Uiso 1 1 calc R . .
C31 C 1.1550(13) 0.9888(6) 0.0836(7) 0.095(4) Uani 1 1 d . . .
H31 H 1.1819 0.9781 0.0442 0.114 Uiso 1 1 calc R . .
C32 C 1.2419(12) 1.0116(7) 0.1267(10) 0.118(6) Uani 1 1 d . . .
H32 H 1.3276 1.0155 0.1164 0.141 Uiso 1 1 calc R . .
C33 C 1.2032(12) 1.0282(8) 0.1833(8) 0.116(6) Uani 1 1 d . . .
H33 H 1.2614 1.0450 0.2115 0.140 Uiso 1 1 calc R . .
C34 C 1.0766(10) 1.0202(6) 0.1999(6) 0.088(4) Uani 1 1 d . . .
H34 H 1.0513 1.0310 0.2395 0.106 Uiso 1 1 calc R . .
P35 P 0.6963(2) 0.78176(10) 0.18973(10) 0.0391(5) Uani 1 1 d . . .
C36 C 0.5978(8) 0.7624(4) 0.2561(4) 0.046(2) Uani 1 1 d . . .
C37 C 0.5080(8) 0.8008(5) 0.2809(4) 0.053(2) Uani 1 1 d . . .
H37 H 0.5006 0.8389 0.2647 0.063 Uiso 1 1 calc R . .
C38 C 0.4302(10) 0.7841(6) 0.3284(5) 0.070(3) Uani 1 1 d . . .
H38 H 0.3712 0.8107 0.3443 0.084 Uiso 1 1 calc R . .
C39 C 0.4400(11) 0.7279(6) 0.3524(5) 0.081(4) Uani 1 1 d . . .
H39 H 0.3879 0.7161 0.3847 0.097 Uiso 1 1 calc R . .
C40 C 0.5259(13) 0.6899(6) 0.3286(5) 0.082(4) Uani 1 1 d . . .
H40 H 0.5320 0.6521 0.3456 0.098 Uiso 1 1 calc R . .
C41 C 0.6045(11) 0.7043(5) 0.2806(4) 0.068(3) Uani 1 1 d . . .
H41 H 0.6609 0.6766 0.2645 0.082 Uiso 1 1 calc R . .
C42 C 0.8371(9) 0.7358(4) 0.2028(4) 0.049(2) Uani 1 1 d . . .
C43 C 0.9027(9) 0.7420(5) 0.2597(5) 0.063(3) Uani 1 1 d . . .
H43 H 0.8712 0.7674 0.2898 0.076 Uiso 1 1 calc R . .
C44 C 1.0132(12) 0.7109(5) 0.2713(6) 0.085(4) Uani 1 1 d . . .
H44 H 1.0584 0.7165 0.3085 0.102 Uiso 1 1 calc R . .
C45 C 1.0574(12) 0.6715(6) 0.2282(7) 0.089(4) Uani 1 1 d . . .
H45 H 1.1306 0.6494 0.2371 0.107 Uiso 1 1 calc R . .
C46 C 0.9952(14) 0.6645(6) 0.1724(6) 0.107(5) Uani 1 1 d . . .
H46 H 1.0282 0.6393 0.1425 0.128 Uiso 1 1 calc R . .
C47 C 0.8831(11) 0.6952(5) 0.1607(5) 0.075(3) Uani 1 1 d . . .
H47 H 0.8375 0.6884 0.1238 0.090 Uiso 1 1 calc R . .
C48 C 0.6018(9) 0.7516(4) 0.1252(4) 0.047(2) Uani 1 1 d . . .
C49 C 0.6506(11) 0.7457(4) 0.0661(5) 0.066(3) Uani 1 1 d . . .
H49 H 0.7358 0.7554 0.0595 0.079 Uiso 1 1 calc R . .
C50 C 0.5745(15) 0.7253(6) 0.0157(5) 0.090(4) Uani 1 1 d . . .
H50 H 0.6087 0.7216 -0.0237 0.108 Uiso 1 1 calc R . .
C51 C 0.4498(14) 0.7111(6) 0.0260(6) 0.095(4) Uani 1 1 d . . .
H51 H 0.3994 0.6957 -0.0063 0.114 Uiso 1 1 calc R . .
C52 C 0.3989(12) 0.7190(5) 0.0820(6) 0.084(4) Uani 1 1 d . . .
H52 H 0.3122 0.7116 0.0874 0.101 Uiso 1 1 calc R . .
C53 C 0.4737(10) 0.7381(5) 0.1321(5) 0.067(3) Uani 1 1 d . . .
H53 H 0.4370 0.7419 0.1709 0.080 Uiso 1 1 calc R . .
Cl54 Cl 0.53659(18) 0.90911(11) 0.17103(10) 0.0492(5) Uani 1 1 d . . .
S55 S 1.0695(4) 0.83076(17) 0.41482(17) 0.0911(10) Uiso 1 1 d . . .
O56 O 1.033(2) 0.8891(9) 0.3870(9) 0.124(8) Uiso 0.56(2) 1 d P A 1
O57 O 1.199(3) 0.8290(14) 0.4131(13) 0.169(11) Uiso 0.56(2) 1 d P A 1
O58 O 0.9532(18) 0.7977(10) 0.3985(9) 0.113(7) Uiso 0.56(2) 1 d P A 1
O56B O 1.173(3) 0.8642(13) 0.3910(13) 0.126(10) Uiso 0.44(2) 1 d P A 2
O57B O 1.128(2) 0.7756(11) 0.4277(10) 0.113(10) Uiso 0.44(2) 1 d P A 2
O58B O 0.957(3) 0.8358(16) 0.3803(14) 0.145(11) Uiso 0.44(2) 1 d P A 2
C59 C 1.0362(19) 0.8540(9) 0.4931(8) 0.122(5) Uiso 1 1 d . A .
F60 F 1.113(2) 0.8972(11) 0.5123(10) 0.143(9) Uiso 0.51(2) 1 d P A 1
F61 F 0.937(2) 0.8754(12) 0.5112(10) 0.140(8) Uiso 0.51(2) 1 d P A 1
F62 F 1.0733(17) 0.8049(9) 0.5290(8) 0.127(8) Uiso 0.51(2) 1 d P A 1
F60B F 1.005(3) 0.9172(12) 0.4801(12) 0.172(11) Uiso 0.49(2) 1 d P A 2
F61B F 0.9255(16) 0.8341(10) 0.5103(8) 0.106(7) Uiso 0.49(2) 1 d P A 2
F62B F 1.142(3) 0.8627(13) 0.5245(11) 0.155(10) Uiso 0.49(2) 1 d P A 2
C63 C 0.2969(13) 0.9805(7) 0.3840(7) 0.114(5) Uani 1 1 d . . .
H63 H 0.2324 0.9492 0.3871 0.137 Uiso 1 1 calc R . .
Cl64 Cl 0.3929(4) 0.9623(2) 0.3212(2) 0.1276(14) Uani 1 1 d . . .
Cl65 Cl 0.2169(8) 1.0440(3) 0.3699(4) 0.247(4) Uani 1 1 d . . .
Cl66 Cl 0.3858(7) 0.9790(2) 0.4516(3) 0.195(3) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C12 Ir N1 79.8(3) . . ?
C12 Ir N13 174.6(3) . . ?
N1 Ir N13 96.5(3) . . ?
C12 Ir Cl54 96.3(2) . . ?
N1 Ir Cl54 176.00(19) . . ?
N13 Ir Cl54 87.45(19) . . ?
C12 Ir P16 92.4(2) . . ?
N1 Ir P16 88.5(2) . . ?
N13 Ir P16 91.51(19) . . ?
Cl54 Ir P16 90.88(8) . . ?
C12 Ir P35 88.9(2) . . ?
N1 Ir P35 91.9(2) . . ?
N13 Ir P35 87.22(19) . . ?
Cl54 Ir P35 88.80(8) . . ?
P16 Ir P35 178.70(7) . . ?
C2 N1 C6 119.3(7) . . ?
C2 N1 Ir 123.9(6) . . ?
C6 N1 Ir 116.7(5) . . ?
N1 C2 C3 122.0(9) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 118.5(9) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.5(9) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.3(10) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 120.5(8) . . ?
N1 C6 C7 113.8(7) . . ?
C5 C6 C7 125.7(8) . . ?
C8 C7 C12 122.0(9) . . ?
C8 C7 C6 123.5(8) . . ?
C12 C7 C6 114.4(7) . . ?
C9 C8 C7 119.0(10) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 119.9(9) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.9(10) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 121.0(9) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 116.2(7) . . ?
C11 C12 Ir 128.9(6) . . ?
C7 C12 Ir 114.7(6) . . ?
C14 N13 Ir 174.1(7) . . ?
N13 C14 C15 179.4(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 P16 C17 103.0(4) . . ?
C23 P16 C29 108.6(4) . . ?
C17 P16 C29 99.3(4) . . ?
C23 P16 Ir 109.0(3) . . ?
C17 P16 Ir 121.8(3) . . ?
C29 P16 Ir 114.0(3) . . ?
C22 C17 C18 118.7(8) . . ?
C22 C17 P16 123.2(7) . . ?
C18 C17 P16 118.0(7) . . ?
C17 C18 C19 120.7(9) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.5(9) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.1(9) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.8(9) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C17 C22 C21 120.2(9) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C28 119.7(9) . . ?
C24 C23 P16 119.8(7) . . ?
C28 C23 P16 120.1(7) . . ?
C23 C24 C25 120.0(10) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.3(11) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.2(11) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 121.2(11) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 118.5(10) . . ?
C27 C28 H28 120.7 . . ?
C23 C28 H28 120.7 . . ?
C34 C29 C30 117.8(9) . . ?
C34 C29 P16 125.6(8) . . ?
C30 C29 P16 116.5(7) . . ?
C31 C30 C29 120.7(12) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.7(13) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.5(12) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.1(14) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 121.2(13) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C42 P35 C48 109.2(4) . . ?
C42 P35 C36 102.0(4) . . ?
C48 P35 C36 101.6(4) . . ?
C42 P35 Ir 110.0(3) . . ?
C48 P35 Ir 116.2(3) . . ?
C36 P35 Ir 116.6(3) . . ?
C37 C36 C41 117.6(8) . . ?
C37 C36 P35 122.9(7) . . ?
C41 C36 P35 119.2(7) . . ?
C38 C37 C36 121.9(10) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 119.5(11) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 119.4(10) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 123.1(11) . . ?
C39 C40 H40 118.5 . . ?
C41 C40 H40 118.5 . . ?
C40 C41 C36 118.4(11) . . ?
C40 C41 H41 120.8 . . ?
C36 C41 H41 120.8 . . ?
C47 C42 C43 118.1(9) . . ?
C47 C42 P35 124.6(7) . . ?
C43 C42 P35 117.3(7) . . ?
C44 C43 C42 120.2(10) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.2(11) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 120.7(11) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.4(12) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C42 121.2(10) . . ?
C46 C47 H47 119.4 . . ?
C42 C47 H47 119.4 . . ?
C53 C48 C49 116.7(9) . . ?
C53 C48 P35 120.8(7) . . ?
C49 C48 P35 122.2(7) . . ?
C48 C49 C50 121.8(11) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C51 C50 C49 118.5(12) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C52 C51 C50 120.7(11) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 121.0(12) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C48 C53 C52 121.1(11) . . ?
C48 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
O57 S55 O58 143.4(15) . . ?
O57 S55 O56 105.1(15) . . ?
O58 S55 O56 98.7(12) . . ?
O57 S55 C59 104.2(13) . . ?
O58 S55 C59 101.5(10) . . ?
O56 S55 C59 93.8(10) . . ?
F61 C59 F60 97(2) . . ?
F61 C59 F62 111(2) . . ?
F60 C59 F62 104.6(19) . . ?
F61 C59 S55 126.6(17) . . ?
F60 C59 S55 112.2(15) . . ?
F62 C59 S55 103.2(14) . . ?
Cl65 C63 Cl66 115.3(10) . . ?
Cl65 C63 Cl64 110.6(9) . . ?
Cl66 C63 Cl64 110.1(8) . . ?
Cl65 C63 H63 106.8 . . ?
Cl66 C63 H63 106.8 . . ?
Cl64 C63 H63 106.8 . . ?
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
Ir C12 2.018(8) . ?
Ir N1 2.051(6) . ?
Ir N13 2.129(7) . ?
Ir Cl54 2.3882(19) . ?
Ir P16 2.389(2) . ?
Ir P35 2.391(2) . ?
N1 C2 1.353(10) . ?
N1 C6 1.353(10) . ?
C2 C3 1.375(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.477(12) . ?
C7 C8 1.390(12) . ?
C7 C12 1.416(11) . ?
C8 C9 1.379(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(11) . ?
C11 H11 0.9300 . ?
N13 C14 1.125(10) . ?
C14 C15 1.467(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
P16 C23 1.822(9) . ?
P16 C17 1.825(8) . ?
P16 C29 1.831(9) . ?
C17 C22 1.379(12) . ?
C17 C18 1.389(12) . ?
C18 C19 1.406(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(12) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.382(13) . ?
C23 C28 1.415(12) . ?
C24 C25 1.386(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(14) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.366(14) . ?
C29 C30 1.407(13) . ?
C30 C31 1.364(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.38(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.35(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(16) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
P35 C42 1.816(9) . ?
P35 C48 1.820(9) . ?
P35 C36 1.829(8) . ?
C36 C37 1.391(12) . ?
C36 C41 1.414(13) . ?
C37 C38 1.371(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.374(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.349(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.373(15) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C47 1.382(13) . ?
C42 C43 1.397(12) . ?
C43 C44 1.369(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.372(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.362(17) . ?
C45 H45 0.9300 . ?
C46 C47 1.378(15) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C53 1.381(13) . ?
C48 C49 1.387(13) . ?
C49 C50 1.408(14) . ?
C49 H49 0.9300 . ?
C50 C51 1.363(17) . ?
C50 H50 0.9300 . ?
C51 C52 1.339(17) . ?
C51 H51 0.9300 . ?
C52 C53 1.387(14) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
S55 O57 1.35(3) . ?
S55 O58 1.46(2) . ?
S55 O56 1.49(2) . ?
S55 C59 1.805(18) . ?
C59 F61 1.22(2) . ?
C59 F60 1.33(3) . ?
C59 F62 1.40(2) . ?
C63 Cl65 1.682(15) . ?
C63 Cl66 1.711(14) . ?
C63 Cl64 1.746(16) . ?
C63 H63 0.9800 . ?
