#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/30/4303005.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_4303005
loop_
_publ_author_name
'Yuan-Chieh Chiu'
'Chen-Huey Lin'
'Jui-Yi Hung'
'Yun Chi'
'Yi-Ming Cheng'
'Kang-Wei Wang'
'Min-Wen Chung'
'Gene-Hsiang Lee'
'Pi-Tai Chou'
_publ_section_title
;
Authentic-Blue Phosphorescent Iridium(III) Complexes Bearing Both Hydride
and Benzyl Diphenylphosphine; Control of the Emission Efficiency by Ligand
Coordination Geometry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8164
_journal_page_last               8172
_journal_paper_doi               10.1021/ic900607s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C47.75 H41.5 Cl1.5 F3 Ir N3 O0.5 P2'
_chemical_formula_weight         1029.65
_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                100.571(1)
_cell_angle_beta                 100.911(1)
_cell_angle_gamma                104.355(1)
_cell_formula_units_Z            4
_cell_length_a                   13.3687(6)
_cell_length_b                   18.0579(8)
_cell_length_c                   19.5186(9)
_cell_measurement_reflns_used    5207
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      2.17
_cell_volume                     4348.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47094
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    3.287
_exptl_absorpt_correction_T_max  0.8529
_exptl_absorpt_correction_T_min  0.5316
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2050
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.725
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         15332
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0298P)²+25.6055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                12858
_reflns_number_total             15332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900607s_si_001_2.cif
_cod_data_source_block           cpd_2
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C47.75 H41.50 Cl1.50 F3 Ir N3 O0.50 P2'
_cod_database_code               4303005
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 -0.07086(2) 0.869168(18) 0.259414(16) 0.01898(9) Uani 1 1 d . . .
H1 H -0.112(6) 0.809(4) 0.212(4) 0.028 Uiso 1 1 d . . .
P1 P -0.19931(16) 0.91699(13) 0.20967(11) 0.0231(5) Uani 1 1 d . . .
P2 P 0.06664(16) 0.91653(12) 0.20439(10) 0.0197(4) Uani 1 1 d . . .
N1 N 0.0199(5) 0.9520(4) 0.3648(3) 0.0212(14) Uani 1 1 d . . .
N2 N 0.0227(5) 0.8092(4) 0.3083(3) 0.0241(15) Uiso 1 1 d . . .
N3 N 0.0296(5) 0.7362(4) 0.2848(4) 0.0281(16) Uani 1 1 d . . .
C1 C 0.0171(6) 1.0252(5) 0.3915(4) 0.0255(18) Uani 1 1 d . . .
H1A H -0.0288 1.0466 0.3630 0.031 Uiso 1 1 calc R . .
C2 C 0.0775(6) 1.0713(5) 0.4584(4) 0.0284(19) Uani 1 1 d . . .
H2A H 0.0732 1.1230 0.4750 0.034 Uiso 1 1 calc R . .
C3 C 0.1444(7) 1.0406(5) 0.5007(4) 0.030(2) Uani 1 1 d . . .
H3 H 0.1863 1.0706 0.5470 0.036 Uiso 1 1 calc R . .
C4 C 0.1487(6) 0.9669(5) 0.4746(4) 0.0268(19) Uani 1 1 d . . .
H4 H 0.1946 0.9453 0.5028 0.032 Uiso 1 1 calc R . .
C5 C 0.0861(6) 0.9218(5) 0.4063(4) 0.0227(17) Uani 1 1 d . . .
C6 C 0.0859(6) 0.8429(5) 0.3747(4) 0.0226(18) Uani 1 1 d . . .
C7 C 0.1398(7) 0.7916(5) 0.3960(5) 0.033(2) Uani 1 1 d . . .
H7 H 0.1906 0.7990 0.4398 0.039 Uiso 1 1 calc R . .
C8 C 0.1017(7) 0.7271(5) 0.3382(4) 0.0285(19) Uani 1 1 d . . .
C9 C 0.1268(9) 0.6515(6) 0.3310(5) 0.042(2) Uani 1 1 d . . .
C10 C -0.1934(7) 0.8162(4) 0.3041(4) 0.0247(18) Uani 1 1 d . . .
C11 C -0.1755(7) 0.7803(5) 0.3619(4) 0.0267(19) Uani 1 1 d . . .
H11 H -0.1053 0.7799 0.3826 0.032 Uiso 1 1 calc R . .
C12 C -0.2600(8) 0.7452(5) 0.3890(4) 0.036(2) Uani 1 1 d . . .
H12 H -0.2456 0.7224 0.4285 0.043 Uiso 1 1 calc R . .
C13 C -0.3631(8) 0.7425(6) 0.3604(5) 0.041(2) Uani 1 1 d . . .
H13 H -0.4196 0.7178 0.3792 0.050 Uiso 1 1 calc R . .
C14 C -0.3829(8) 0.7771(5) 0.3029(5) 0.040(2) Uani 1 1 d . . .
H14 H -0.4534 0.7770 0.2828 0.048 Uiso 1 1 calc R . .
C15 C -0.2995(7) 0.8118(5) 0.2748(4) 0.0286(19) Uani 1 1 d . . .
C16 C -0.3217(7) 0.8444(5) 0.2098(5) 0.035(2) Uani 1 1 d . . .
H16A H -0.3794 0.8695 0.2117 0.042 Uiso 1 1 calc R . .
H16B H -0.3445 0.8015 0.1654 0.042 Uiso 1 1 calc R . .
C17 C -0.2091(7) 1.0103(5) 0.2559(4) 0.029(2) Uani 1 1 d . . .
C18 C -0.1422(7) 1.0794(6) 0.2491(5) 0.039(2) Uani 1 1 d . . .
H18 H -0.0938 1.0767 0.2195 0.047 Uiso 1 1 calc R . .
C19 C -0.1450(9) 1.1519(6) 0.2848(6) 0.055(3) Uani 1 1 d . . .
H19 H -0.0989 1.1989 0.2799 0.066 Uiso 1 1 calc R . .
C20 C -0.2154(11) 1.1553(8) 0.3275(6) 0.070(4) Uani 1 1 d . . .
H20 H -0.2185 1.2052 0.3512 0.084 Uiso 1 1 calc R . .
C21 C -0.2817(10) 1.0878(9) 0.3369(6) 0.068(4) Uani 1 1 d . . .
H21 H -0.3289 1.0910 0.3673 0.082 Uiso 1 1 calc R . .
C22 C -0.2777(8) 1.0153(7) 0.3007(5) 0.049(3) Uani 1 1 d . . .
H22 H -0.3226 0.9683 0.3066 0.059 Uiso 1 1 calc R . .
C23 C -0.2253(6) 0.9225(5) 0.1150(4) 0.0250(18) Uani 1 1 d . . .
C24 C -0.2068(6) 0.8656(5) 0.0653(4) 0.0274(19) Uani 1 1 d . . .
H24 H -0.1798 0.8260 0.0810 0.033 Uiso 1 1 calc R . .
C25 C -0.2268(7) 0.8653(5) -0.0064(5) 0.034(2) Uani 1 1 d . . .
H25 H -0.2136 0.8256 -0.0396 0.040 Uiso 1 1 calc R . .
C26 C -0.2659(7) 0.9221(5) -0.0307(5) 0.036(2) Uani 1 1 d . . .
H26 H -0.2777 0.9227 -0.0802 0.043 Uiso 1 1 calc R . .
C27 C -0.2877(7) 0.9779(5) 0.0177(5) 0.039(2) Uani 1 1 d . . .
H27 H -0.3172 1.0162 0.0015 0.047 Uiso 1 1 calc R . .
C28 C -0.2664(7) 0.9785(5) 0.0912(5) 0.033(2) Uani 1 1 d . . .
H28 H -0.2805 1.0177 0.1245 0.039 Uiso 1 1 calc R . .
C29 C 0.3454(7) 1.0024(5) 0.2083(4) 0.031(2) Uani 1 1 d . . .
H29 H 0.3296 1.0503 0.2237 0.037 Uiso 1 1 calc R . .
C30 C 0.4231(7) 1.0023(6) 0.1709(5) 0.041(2) Uani 1 1 d . . .
H30 H 0.4597 1.0499 0.1609 0.049 Uiso 1 1 calc R . .
C31 C 0.4479(7) 0.9346(6) 0.1480(5) 0.039(2) Uani 1 1 d . . .
H31 H 0.5018 0.9349 0.1225 0.046 Uiso 1 1 calc R . .
C32 C 0.3939(7) 0.8655(6) 0.1623(5) 0.043(2) Uani 1 1 d . . .
H32 H 0.4099 0.8179 0.1461 0.051 Uiso 1 1 calc R . .
C33 C 0.3162(7) 0.8660(5) 0.2005(5) 0.034(2) Uani 1 1 d . . .
H33 H 0.2802 0.8186 0.2109 0.040 Uiso 1 1 calc R . .
C34 C 0.2900(6) 0.9348(5) 0.2238(4) 0.0242(18) Uani 1 1 d . . .
C35 C 0.2027(6) 0.9323(5) 0.2624(4) 0.0249(18) Uani 1 1 d . . .
H35A H 0.2220 0.9824 0.2993 0.030 Uiso 1 1 calc R . .
H35B H 0.1993 0.8894 0.2879 0.030 Uiso 1 1 calc R . .
C36 C 0.0728(6) 0.8485(5) 0.1244(4) 0.0223(17) Uani 1 1 d . . .
C37 C 0.0458(6) 0.7689(5) 0.1237(4) 0.0236(18) Uani 1 1 d . . .
H37 H 0.0137 0.7510 0.1595 0.028 Uiso 1 1 calc R . .
C38 C 0.0655(7) 0.7154(5) 0.0711(5) 0.037(2) Uani 1 1 d . . .
H38 H 0.0496 0.6614 0.0720 0.044 Uiso 1 1 calc R . .
C39 C 0.1084(7) 0.7406(6) 0.0171(5) 0.038(2) Uani 1 1 d . . .
H39 H 0.1192 0.7035 -0.0199 0.045 Uiso 1 1 calc R . .
C40 C 0.1350(7) 0.8184(5) 0.0171(4) 0.032(2) Uani 1 1 d . . .
H40 H 0.1641 0.8356 -0.0201 0.038 Uiso 1 1 calc R . .
C41 C 0.1194(6) 0.8729(5) 0.0717(4) 0.0284(19) Uani 1 1 d . . .
H41 H 0.1411 0.9274 0.0727 0.034 Uiso 1 1 calc R . .
C42 C 0.0748(6) 1.0103(5) 0.1799(4) 0.0208(17) Uani 1 1 d . . .
C43 C 0.1271(7) 1.0819(5) 0.2301(5) 0.031(2) Uani 1 1 d . . .
H43 H 0.1650 1.0820 0.2765 0.037 Uiso 1 1 calc R . .
C44 C 0.1245(7) 1.1527(5) 0.2133(5) 0.034(2) Uani 1 1 d . . .
H44 H 0.1603 1.2009 0.2483 0.041 Uiso 1 1 calc R . .
C45 C 0.0705(7) 1.1537(5) 0.1462(5) 0.033(2) Uani 1 1 d . . .
H45 H 0.0696 1.2025 0.1347 0.040 Uiso 1 1 calc R . .
C46 C 0.0181(7) 1.0842(5) 0.0960(5) 0.030(2) Uani 1 1 d . . .
H46 H -0.0196 1.0849 0.0498 0.035 Uiso 1 1 calc R . .
C47 C 0.0200(6) 1.0127(4) 0.1124(4) 0.0209(17) Uani 1 1 d . . .
H47 H -0.0166 0.9649 0.0772 0.025 Uiso 1 1 calc R . .
F1 F 0.0659(6) 0.6005(4) 0.3603(5) 0.095(3) Uani 1 1 d . . .
F2 F 0.2234(5) 0.6579(4) 0.3674(4) 0.074(2) Uani 1 1 d . . .
F3 F 0.1125(7) 0.6123(4) 0.2655(3) 0.089(3) Uani 1 1 d . . .
Ir2 Ir 0.40960(2) 0.357348(17) 0.265217(15) 0.01647(9) Uani 1 1 d . . .
H2 H 0.360(6) 0.288(4) 0.205(4) 0.025 Uiso 1 1 d . . .
P3 P 0.54185(16) 0.30192(12) 0.26427(10) 0.0186(4) Uani 1 1 d . . .
P4 P 0.44571(16) 0.44204(12) 0.18810(10) 0.0189(4) Uani 1 1 d . . .
N4 N 0.4579(5) 0.4606(4) 0.3566(3) 0.0206(14) Uani 1 1 d . . .
N5 N 0.2709(5) 0.3872(4) 0.2687(3) 0.0195(14) Uani 1 1 d . . .
N6 N 0.1730(5) 0.3549(4) 0.2270(3) 0.0221(15) Uani 1 1 d . . .
C48 C 0.5578(6) 0.4998(5) 0.3982(4) 0.0240(18) Uani 1 1 d . . .
H48 H 0.6152 0.4806 0.3891 0.029 Uiso 1 1 calc R . .
C49 C 0.5794(7) 0.5657(5) 0.4524(4) 0.0278(19) Uani 1 1 d . . .
H49 H 0.6506 0.5914 0.4796 0.033 Uiso 1 1 calc R . .
C50 C 0.4969(7) 0.5950(5) 0.4679(4) 0.0266(19) Uani 1 1 d . . .
H50 H 0.5103 0.6403 0.5057 0.032 Uiso 1 1 calc R . .
C51 C 0.3953(6) 0.5559(5) 0.4263(4) 0.0257(18) Uani 1 1 d . . .
H51 H 0.3371 0.5742 0.4354 0.031 Uiso 1 1 calc R . .
C52 C 0.3777(6) 0.4902(4) 0.3715(4) 0.0199(17) Uani 1 1 d . . .
C53 C 0.2738(6) 0.4474(4) 0.3237(4) 0.0199(17) Uani 1 1 d . . .
C54 C 0.1723(6) 0.4547(4) 0.3166(4) 0.0222(17) Uani 1 1 d . . .
H54 H 0.1489 0.4915 0.3461 0.027 Uiso 1 1 calc R . .
C55 C 0.1123(6) 0.3958(4) 0.2562(4) 0.0221(17) Uani 1 1 d . A .
C56 C -0.0012(7) 0.3756(6) 0.2217(5) 0.037(2) Uani 1 1 d . . .
C57 C 0.3705(6) 0.2795(4) 0.3310(4) 0.0208(17) Uani 1 1 d . . .
C58 C 0.3017(6) 0.2881(5) 0.3765(4) 0.0247(18) Uani 1 1 d . . .
H58 H 0.2705 0.3301 0.3777 0.030 Uiso 1 1 calc R . .
C59 C 0.2788(6) 0.2356(5) 0.4197(4) 0.0272(19) Uani 1 1 d . . .
H59 H 0.2302 0.2413 0.4485 0.033 Uiso 1 1 calc R . .
C60 C 0.3260(7) 0.1753(5) 0.4212(4) 0.032(2) Uani 1 1 d . . .
H60 H 0.3121 0.1407 0.4518 0.039 Uiso 1 1 calc R . .
C61 C 0.3941(7) 0.1673(5) 0.3766(5) 0.032(2) Uani 1 1 d . . .
H61 H 0.4267 0.1261 0.3763 0.039 Uiso 1 1 calc R . .
C62 C 0.4152(6) 0.2179(5) 0.3328(4) 0.0234(18) Uani 1 1 d . . .
C63 C 0.4847(7) 0.2064(5) 0.2820(4) 0.0265(19) Uani 1 1 d . . .
H63A H 0.4420 0.1680 0.2365 0.032 Uiso 1 1 calc R . .
H63B H 0.5422 0.1860 0.3037 0.032 Uiso 1 1 calc R . .
C64 C 0.5797(6) 0.2678(4) 0.1817(4) 0.0194(16) Uani 1 1 d . . .
C65 C 0.5037(6) 0.2432(5) 0.1158(4) 0.0257(18) Uani 1 1 d . . .
H65 H 0.4363 0.2523 0.1136 0.031 Uiso 1 1 calc R . .
C66 C 0.5241(6) 0.2063(5) 0.0544(4) 0.0263(19) Uani 1 1 d . . .
H66 H 0.4709 0.1899 0.0103 0.032 Uiso 1 1 calc R . .
C67 C 0.6216(7) 0.1927(5) 0.0561(5) 0.033(2) Uani 1 1 d . . .
H67 H 0.6360 0.1673 0.0135 0.040 Uiso 1 1 calc R . .
C68 C 0.6984(7) 0.2166(6) 0.1208(5) 0.036(2) Uani 1 1 d . . .
H68 H 0.7657 0.2074 0.1225 0.043 Uiso 1 1 calc R . .
C69 C 0.6774(7) 0.2537(5) 0.1830(4) 0.0287(19) Uani 1 1 d . . .
H69 H 0.7306 0.2697 0.2270 0.034 Uiso 1 1 calc R . .
C70 C 0.6646(6) 0.3450(5) 0.3326(4) 0.0236(18) Uani 1 1 d . . .
C71 C 0.7473(6) 0.4059(5) 0.3251(5) 0.029(2) Uani 1 1 d . . .
H71 H 0.7405 0.4228 0.2816 0.035 Uiso 1 1 calc R . .
C72 C 0.8378(7) 0.4413(6) 0.3795(5) 0.046(3) Uani 1 1 d . . .
H72 H 0.8928 0.4829 0.3739 0.055 Uiso 1 1 calc R . .
C73 C 0.8486(8) 0.4158(7) 0.4436(5) 0.049(3) Uani 1 1 d . . .
H73 H 0.9119 0.4394 0.4810 0.059 Uiso 1 1 calc R . .
C74 C 0.7684(8) 0.3570(6) 0.4525(5) 0.043(3) Uani 1 1 d . . .
H74 H 0.7752 0.3401 0.4960 0.051 Uiso 1 1 calc R . .
C75 C 0.6784(7) 0.3229(5) 0.3978(4) 0.033(2) Uani 1 1 d . . .
H75 H 0.6229 0.2825 0.4044 0.039 Uiso 1 1 calc R . .
C76 C 0.2791(9) 0.5570(7) 0.1107(6) 0.062(3) Uani 1 1 d . . .
H76 H 0.2219 0.5203 0.1201 0.074 Uiso 1 1 calc R . .
C77 C 0.2588(10) 0.5929(7) 0.0538(6) 0.063(3) Uani 1 1 d . . .
H77 H 0.1890 0.5799 0.0238 0.076 Uiso 1 1 calc R . .
C78 C 0.3429(9) 0.6477(6) 0.0422(6) 0.054(3) Uani 1 1 d . . .
H78 H 0.3300 0.6752 0.0059 0.064 Uiso 1 1 calc R . .
C79 C 0.4432(8) 0.6625(5) 0.0822(5) 0.040(2) Uani 1 1 d . . .
H79 H 0.5007 0.6983 0.0723 0.047 Uiso 1 1 calc R . .
C80 C 0.4627(8) 0.6258(5) 0.1375(5) 0.037(2) Uani 1 1 d . . .
H80 H 0.5338 0.6367 0.1646 0.044 Uiso 1 1 calc R . .
C81 C 0.3829(7) 0.5745(5) 0.1543(5) 0.032(2) Uani 1 1 d . . .
C82 C 0.4001(7) 0.5309(5) 0.2115(4) 0.0280(19) Uani 1 1 d . . .
H82A H 0.3325 0.5146 0.2260 0.034 Uiso 1 1 calc R . .
H82B H 0.4534 0.5681 0.2540 0.034 Uiso 1 1 calc R . .
C83 C 0.3720(6) 0.4021(4) 0.0939(4) 0.0228(18) Uani 1 1 d . . .
C84 C 0.4058(7) 0.4286(5) 0.0370(4) 0.0270(19) Uani 1 1 d . . .
H84 H 0.4743 0.4650 0.0455 0.032 Uiso 1 1 calc R . .
C85 C 0.3397(7) 0.4020(5) -0.0321(5) 0.037(2) Uani 1 1 d . . .
H85 H 0.3640 0.4186 -0.0711 0.044 Uiso 1 1 calc R . .
C86 C 0.2386(7) 0.3513(5) -0.0439(5) 0.035(2) Uani 1 1 d . . .
H86 H 0.1927 0.3342 -0.0908 0.041 Uiso 1 1 calc R . .
C87 C 0.2042(7) 0.3257(5) 0.0118(4) 0.031(2) Uani 1 1 d . . .
H87 H 0.1344 0.2910 0.0032 0.037 Uiso 1 1 calc R . .
C88 C 0.2705(6) 0.3500(5) 0.0809(4) 0.0286(19) Uani 1 1 d . . .
H88 H 0.2467 0.3312 0.1191 0.034 Uiso 1 1 calc R . .
C89 C 0.5858(6) 0.4824(5) 0.1879(4) 0.0239(18) Uani 1 1 d . . .
C90 C 0.6339(6) 0.4435(5) 0.1418(4) 0.0264(19) Uani 1 1 d . . .
H90 H 0.5930 0.3961 0.1074 0.032 Uiso 1 1 calc R . .
C91 C 0.7408(7) 0.4733(6) 0.1456(5) 0.037(2) Uani 1 1 d . . .
H91 H 0.7722 0.4467 0.1130 0.044 Uiso 1 1 calc R . .
C92 C 0.8027(7) 0.5410(6) 0.1959(5) 0.044(3) Uani 1 1 d . . .
H92 H 0.8766 0.5603 0.1986 0.053 Uiso 1 1 calc R . .
C93 C 0.7571(7) 0.5801(5) 0.2416(5) 0.042(2) Uani 1 1 d . . .
H93 H 0.7994 0.6273 0.2758 0.050 Uiso 1 1 calc R . .
C94 C 0.6504(7) 0.5521(5) 0.2388(5) 0.032(2) Uani 1 1 d . . .
H94 H 0.6200 0.5798 0.2714 0.039 Uiso 1 1 calc R . .
F4 F -0.0174(10) 0.4061(8) 0.1614(7) 0.064(3) Uiso 0.50 1 d P A 1
F5 F -0.0571(11) 0.4032(8) 0.2606(8) 0.069(4) Uiso 0.50 1 d P A 1
F6 F -0.0473(10) 0.3009(7) 0.1873(7) 0.058(3) Uiso 0.50 1 d P A 1
F4' F -0.0400(9) 0.4363(7) 0.2333(6) 0.048(3) Uiso 0.50 1 d P A 2
F5' F -0.0604(10) 0.3255(7) 0.2562(7) 0.061(3) Uiso 0.50 1 d P A 2
F6' F -0.0322(10) 0.3373(8) 0.1566(7) 0.064(3) Uiso 0.50 1 d P A 2
C95 C -0.0401(9) 0.6872(6) 0.5761(6) 0.055(3) Uani 1 1 d . . .
H95A H 0.0187 0.6765 0.6081 0.066 Uiso 1 1 calc R . .
H95B H -0.0753 0.7171 0.6065 0.066 Uiso 1 1 calc R . .
Cl1 Cl 0.0116(3) 0.74358(19) 0.51882(17) 0.0704(9) Uani 1 1 d . . .
Cl2 Cl -0.1322(2) 0.59799(19) 0.52491(17) 0.0654(8) Uani 1 1 d . . .
C96 C 0.4209(19) 0.8639(10) 0.3873(9) 0.081(8) Uiso 0.50 1 d PD . .
H96A H 0.3451 0.8617 0.3717 0.097 Uiso 0.50 1 calc PR . .
H96B H 0.4368 0.8282 0.3487 0.097 Uiso 0.50 1 calc PR . .
Cl3 Cl 0.4370(9) 0.8303(6) 0.4608(6) 0.137(4) Uiso 0.50 1 d PD . .
Cl4 Cl 0.4959(11) 0.9556(8) 0.3960(7) 0.173(5) Uiso 0.50 1 d PD . .
O1 O 0.0061(16) 0.5076(11) 0.9328(10) 0.244(9) Uiso 1 1 d . . .
H1B H 0.0817 0.5182 0.9437 0.367 Uiso 1 1 d R . .
H1C H -0.0197 0.4719 0.8878 0.367 Uiso 1 1 d 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'
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'
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'
O O 0.0106 0.0060 '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
H1 Ir1 N2 87(4) . . ?
H1 Ir1 C10 82(3) . . ?
N2 Ir1 C10 88.6(3) . . ?
H1 Ir1 N1 162(4) . . ?
N2 Ir1 N1 75.4(2) . . ?
C10 Ir1 N1 92.1(3) . . ?
H1 Ir1 P1 88(4) . . ?
N2 Ir1 P1 168.80(18) . . ?
C10 Ir1 P1 80.8(2) . . ?
N1 Ir1 P1 108.39(17) . . ?
H1 Ir1 P2 93(3) . . ?
N2 Ir1 P2 88.40(18) . . ?
C10 Ir1 P2 174.6(2) . . ?
N1 Ir1 P2 91.47(16) . . ?
P1 Ir1 P2 101.90(7) . . ?
C17 P1 C16 105.0(4) . . ?
C17 P1 C23 102.8(4) . . ?
C16 P1 C23 101.3(4) . . ?
C17 P1 Ir1 119.1(3) . . ?
C16 P1 Ir1 103.2(3) . . ?
C23 P1 Ir1 122.8(3) . . ?
C42 P2 C36 105.8(4) . . ?
C42 P2 C35 103.8(4) . . ?
C36 P2 C35 99.4(4) . . ?
C42 P2 Ir1 117.1(3) . . ?
C36 P2 Ir1 115.9(3) . . ?
C35 P2 Ir1 112.7(3) . . ?
C1 N1 C5 117.7(7) . . ?
C1 N1 Ir1 128.8(5) . . ?
C5 N1 Ir1 113.5(5) . . ?
C6 N2 N3 110.7(6) . . ?
C6 N2 Ir1 119.5(5) . . ?
N3 N2 Ir1 129.7(5) . . ?
C8 N3 N2 104.5(6) . . ?
N1 C1 C2 123.5(8) . . ?
C1 C2 C3 118.8(8) . . ?
C4 C3 C2 118.6(8) . . ?
C3 C4 C5 121.0(8) . . ?
N1 C5 C4 120.3(7) . . ?
N1 C5 C6 115.3(7) . . ?
C4 C5 C6 124.4(7) . . ?
N2 C6 C7 108.9(7) . . ?
N2 C6 C5 116.4(7) . . ?
C7 C6 C5 134.7(8) . . ?
C8 C7 C6 102.9(7) . . ?
N3 C8 C7 113.0(7) . . ?
N3 C8 C9 119.0(8) . . ?
C7 C8 C9 128.0(8) . . ?
F3 C9 F2 108.7(9) . . ?
F3 C9 F1 104.1(9) . . ?
F2 C9 F1 101.5(8) . . ?
F3 C9 C8 115.3(8) . . ?
F2 C9 C8 113.4(8) . . ?
F1 C9 C8 112.6(8) . . ?
C15 C10 C11 116.4(7) . . ?
C15 C10 Ir1 120.6(6) . . ?
C11 C10 Ir1 123.0(6) . . ?
C12 C11 C10 120.6(8) . . ?
C13 C12 C11 122.3(8) . . ?
C12 C13 C14 118.2(8) . . ?
C13 C14 C15 120.3(9) . . ?
C14 C15 C10 122.2(8) . . ?
C14 C15 C16 120.3(8) . . ?
C10 C15 C16 117.4(7) . . ?
C15 C16 P1 107.9(6) . . ?
C18 C17 C22 118.8(9) . . ?
C18 C17 P1 118.9(7) . . ?
C22 C17 P1 122.3(8) . . ?
C19 C18 C17 120.9(10) . . ?
C20 C19 C18 119.2(11) . . ?
C19 C20 C21 121.7(10) . . ?
C20 C21 C22 118.4(11) . . ?
C21 C22 C17 121.0(11) . . ?
C28 C23 C24 118.8(8) . . ?
C28 C23 P1 123.0(7) . . ?
C24 C23 P1 118.1(6) . . ?
C25 C24 C23 121.0(8) . . ?
C24 C25 C26 120.8(9) . . ?
C27 C26 C25 118.9(8) . . ?
C26 C27 C28 120.3(8) . . ?
C23 C28 C27 120.2(9) . . ?
C30 C29 C34 121.8(9) . . ?
C31 C30 C29 120.6(9) . . ?
C30 C31 C32 119.4(9) . . ?
C31 C32 C33 119.8(9) . . ?
C32 C33 C34 121.2(9) . . ?
C29 C34 C33 117.2(8) . . ?
C29 C34 C35 123.2(8) . . ?
C33 C34 C35 119.6(8) . . ?
C34 C35 P2 115.7(5) . . ?
C41 C36 C37 118.6(7) . . ?
C41 C36 P2 123.4(6) . . ?
C37 C36 P2 117.0(6) . . ?
C38 C37 C36 120.3(8) . . ?
C37 C38 C39 120.1(8) . . ?
C40 C39 C38 120.1(8) . . ?
C39 C40 C41 119.9(8) . . ?
C36 C41 C40 120.9(8) . . ?
C43 C42 C47 117.7(7) . . ?
C43 C42 P2 121.2(6) . . ?
C47 C42 P2 120.8(6) . . ?
C44 C43 C42 121.0(8) . . ?
C45 C44 C43 120.3(8) . . ?
C46 C45 C44 119.8(8) . . ?
C45 C46 C47 120.3(8) . . ?
C46 C47 C42 120.8(7) . . ?
H2 Ir2 N5 96(3) . . ?
H2 Ir2 C57 85(3) . . ?
N5 Ir2 C57 89.1(3) . . ?
H2 Ir2 N4 171(3) . . ?
N5 Ir2 N4 75.7(2) . . ?
C57 Ir2 N4 92.0(3) . . ?
H2 Ir2 P3 78(3) . . ?
N5 Ir2 P3 168.58(18) . . ?
C57 Ir2 P3 80.9(2) . . ?
N4 Ir2 P3 109.92(17) . . ?
H2 Ir2 P4 93(3) . . ?
N5 Ir2 P4 89.29(18) . . ?
C57 Ir2 P4 177.4(2) . . ?
N4 Ir2 P4 89.49(16) . . ?
P3 Ir2 P4 100.51(7) . . ?
C70 P3 C64 105.8(3) . . ?
C70 P3 C63 104.6(4) . . ?
C64 P3 C63 98.9(4) . . ?
C70 P3 Ir2 119.3(3) . . ?
C64 P3 Ir2 122.2(3) . . ?
C63 P3 Ir2 102.4(3) . . ?
C83 P4 C89 106.5(4) . . ?
C83 P4 C82 100.8(4) . . ?
C89 P4 C82 104.1(4) . . ?
C83 P4 Ir2 115.4(3) . . ?
C89 P4 Ir2 116.9(2) . . ?
C82 P4 Ir2 111.4(3) . . ?
C48 N4 C52 116.5(7) . . ?
C48 N4 Ir2 128.1(5) . . ?
C52 N4 Ir2 115.4(5) . . ?
N6 N5 C53 111.1(6) . . ?
N6 N5 Ir2 130.5(5) . . ?
C53 N5 Ir2 118.3(5) . . ?
N5 N6 C55 105.3(6) . . ?
N4 C48 C49 123.2(8) . . ?
C48 C49 C50 120.0(8) . . ?
C51 C50 C49 117.6(8) . . ?
C50 C51 C52 120.2(8) . . ?
N4 C52 C51 122.6(7) . . ?
N4 C52 C53 113.9(7) . . ?
C51 C52 C53 123.6(7) . . ?
N5 C53 C54 108.0(7) . . ?
N5 C53 C52 116.5(7) . . ?
C54 C53 C52 135.3(7) . . ?
C53 C54 C55 103.8(7) . . ?
N6 C55 C54 111.7(7) . . ?
N6 C55 C56 119.4(7) . . ?
C54 C55 C56 128.9(7) . . ?
F6' C56 F5 127.3(12) . . ?
F6' C56 F6 44.4(7) . . ?
F5 C56 F6 112.6(11) . . ?
F6' C56 F4' 112.0(11) . . ?
F5 C56 F4' 39.8(7) . . ?
F6 C56 F4' 131.6(10) . . ?
F6' C56 F4 53.0(8) . . ?
F5 C56 F4 104.1(11) . . ?
F6 C56 F4 96.0(10) . . ?
F4' C56 F4 68.2(9) . . ?
F6' C56 F5' 102.8(10) . . ?
F5 C56 F5' 61.7(9) . . ?
F6 C56 F5' 61.4(8) . . ?
F4' C56 F5' 100.2(9) . . ?
F4 C56 F5' 138.9(10) . . ?
F6' C56 C55 117.3(9) . . ?
F5 C56 C55 115.2(10) . . ?
F6 C56 C55 115.5(9) . . ?
F4' C56 C55 112.8(9) . . ?
F4 C56 C55 111.1(9) . . ?
F5' C56 C55 109.7(9) . . ?
C62 C57 C58 116.8(7) . . ?
C62 C57 Ir2 120.5(5) . . ?
C58 C57 Ir2 122.6(6) . . ?
C59 C58 C57 120.7(8) . . ?
C60 C59 C58 121.3(8) . . ?
C61 C60 C59 117.8(8) . . ?
C62 C61 C60 121.2(8) . . ?
C61 C62 C57 122.2(7) . . ?
C61 C62 C63 120.8(7) . . ?
C57 C62 C63 116.9(7) . . ?
C62 C63 P3 107.8(5) . . ?
C69 C64 C65 117.7(7) . . ?
C69 C64 P3 121.7(6) . . ?
C65 C64 P3 119.8(6) . . ?
C66 C65 C64 121.6(8) . . ?
C65 C66 C67 120.3(8) . . ?
C66 C67 C68 119.2(8) . . ?
C67 C68 C69 120.3(8) . . ?
C68 C69 C64 120.9(8) . . ?
C75 C70 C71 117.0(8) . . ?
C75 C70 P3 121.0(6) . . ?
C71 C70 P3 121.8(6) . . ?
C72 C71 C70 121.1(9) . . ?
C71 C72 C73 119.6(9) . . ?
C74 C73 C72 120.4(9) . . ?
C75 C74 C73 119.1(9) . . ?
C74 C75 C70 122.8(9) . . ?
C77 C76 C81 121.0(10) . . ?
C78 C77 C76 118.5(11) . . ?
C79 C78 C77 120.6(9) . . ?
C78 C79 C80 120.4(9) . . ?
C81 C80 C79 122.0(9) . . ?
C80 C81 C76 117.3(8) . . ?
C80 C81 C82 124.1(9) . . ?
C76 C81 C82 118.4(8) . . ?
C81 C82 P4 116.8(6) . . ?
C88 C83 C84 119.2(7) . . ?
C88 C83 P4 116.5(6) . . ?
C84 C83 P4 123.7(6) . . ?
C85 C84 C83 120.3(8) . . ?
C86 C85 C84 119.7(8) . . ?
C87 C86 C85 120.4(8) . . ?
C86 C87 C88 120.5(8) . . ?
C87 C88 C83 119.8(8) . . ?
C90 C89 C94 117.7(8) . . ?
C90 C89 P4 121.9(6) . . ?
C94 C89 P4 120.3(6) . . ?
C91 C90 C89 120.4(8) . . ?
C92 C91 C90 121.2(9) . . ?
C93 C92 C91 119.3(9) . . ?
C92 C93 C94 120.9(9) . . ?
C93 C94 C89 120.5(8) . . ?
Cl2 C95 Cl1 110.0(6) . . ?
Cl3 C96 Cl4 115.3(12) . . ?
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 H1 1.22(8) . ?
Ir1 N2 2.061(7) . ?
Ir1 C10 2.104(8) . ?
Ir1 N1 2.229(6) . ?
Ir1 P1 2.247(2) . ?
Ir1 P2 2.360(2) . ?
P1 C17 1.807(9) . ?
P1 C16 1.826(8) . ?
P1 C23 1.841(8) . ?
P2 C42 1.826(8) . ?
P2 C36 1.830(8) . ?
P2 C35 1.876(8) . ?
N1 C1 1.342(10) . ?
N1 C5 1.365(10) . ?
N2 C6 1.344(10) . ?
N2 N3 1.345(9) . ?
N3 C8 1.342(10) . ?
C1 C2 1.385(11) . ?
C2 C3 1.386(12) . ?
C3 C4 1.355(11) . ?
C4 C5 1.407(11) . ?
C5 C6 1.445(11) . ?
C6 C7 1.381(11) . ?
C7 C8 1.378(12) . ?
C8 C9 1.473(12) . ?
C9 F3 1.295(11) . ?
C9 F2 1.317(11) . ?
C9 F1 1.355(11) . ?
C10 C15 1.402(11) . ?
C10 C11 1.412(11) . ?
C11 C12 1.397(11) . ?
C12 C13 1.371(13) . ?
C13 C14 1.395(13) . ?
C14 C15 1.396(11) . ?
C15 C16 1.504(11) . ?
C17 C18 1.388(12) . ?
C17 C22 1.389(12) . ?
C18 C19 1.378(13) . ?
C19 C20 1.375(16) . ?
C20 C21 1.382(17) . ?
C21 C22 1.388(15) . ?
C23 C28 1.374(11) . ?
C23 C24 1.383(11) . ?
C24 C25 1.374(11) . ?
C25 C26 1.379(12) . ?
C26 C27 1.376(13) . ?
C27 C28 1.406(12) . ?
C29 C30 1.378(12) . ?
C29 C34 1.379(11) . ?
C30 C31 1.364(13) . ?
C31 C32 1.383(13) . ?
C32 C33 1.389(12) . ?
C33 C34 1.394(11) . ?
C34 C35 1.499(11) . ?
C36 C41 1.382(11) . ?
C36 C37 1.390(11) . ?
C37 C38 1.386(11) . ?
C38 C39 1.386(12) . ?
C39 C40 1.360(12) . ?
C40 C41 1.396(11) . ?
C42 C43 1.395(11) . ?
C42 C47 1.396(10) . ?
C43 C44 1.384(12) . ?
C44 C45 1.377(12) . ?
C45 C46 1.371(12) . ?
C46 C47 1.390(11) . ?
Ir2 H2 1.46(7) . ?
Ir2 N5 2.065(6) . ?
Ir2 C57 2.110(7) . ?
Ir2 N4 2.195(6) . ?
Ir2 P3 2.239(2) . ?
Ir2 P4 2.3645(19) . ?
P3 C70 1.798(8) . ?
P3 C64 1.825(7) . ?
P3 C63 1.828(8) . ?
P4 C83 1.829(8) . ?
P4 C89 1.835(8) . ?
P4 C82 1.865(8) . ?
N4 C48 1.361(10) . ?
N4 C52 1.366(10) . ?
N5 N6 1.326(8) . ?
N5 C53 1.367(9) . ?
N6 C55 1.359(9) . ?
C48 C49 1.367(11) . ?
C49 C50 1.395(11) . ?
C50 C51 1.379(11) . ?
C51 C52 1.381(11) . ?
C52 C53 1.453(10) . ?
C53 C54 1.380(10) . ?
C54 C55 1.387(11) . ?
C55 C56 1.461(11) . ?
C56 F6' 1.267(15) . ?
C56 F5 1.281(15) . ?
C56 F6 1.324(15) . ?
C56 F4' 1.325(14) . ?
C56 F4 1.391(15) . ?
C56 F5' 1.403(15) . ?
C57 C62 1.389(11) . ?
C57 C58 1.410(10) . ?
C58 C59 1.397(11) . ?
C59 C60 1.389(12) . ?
C60 C61 1.388(12) . ?
C61 C62 1.378(11) . ?
C62 C63 1.504(11) . ?
C64 C69 1.388(11) . ?
C64 C65 1.398(11) . ?
C65 C66 1.371(11) . ?
C66 C67 1.380(11) . ?
C67 C68 1.387(12) . ?
C68 C69 1.387(11) . ?
C70 C75 1.394(11) . ?
C70 C71 1.404(11) . ?
C71 C72 1.372(12) . ?
C72 C73 1.406(14) . ?
C73 C74 1.371(14) . ?
C74 C75 1.369(12) . ?
C76 C77 1.402(14) . ?
C76 C81 1.409(14) . ?
C77 C78 1.386(15) . ?
C78 C79 1.352(14) . ?
C79 C80 1.383(12) . ?
C80 C81 1.362(12) . ?
C81 C82 1.495(11) . ?
C83 C88 1.392(11) . ?
C83 C84 1.395(10) . ?
C84 C85 1.390(11) . ?
C85 C86 1.382(12) . ?
C86 C87 1.370(11) . ?
C87 C88 1.391(11) . ?
C89 C90 1.388(11) . ?
C89 C94 1.412(11) . ?
C90 C91 1.378(11) . ?
C91 C92 1.375(13) . ?
C92 C93 1.362(13) . ?
C93 C94 1.377(12) . ?
C95 Cl2 1.752(11) . ?
C95 Cl1 1.768(11) . ?
C96 Cl3 1.655(10) . ?
C96 Cl4 1.669(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127000
