#------------------------------------------------------------------------------
#$Date: 2024-10-01 04:16:28 +0200 (Tue, 01 Oct 2024) $
#$Revision: 294953 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023273.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023273
loop_
_publ_author_name
'Thackeray, Sachin'
'Mahoney, James'
'Arrington, Ashleigh'
'Wilklow-Marnell, Miles'
'Brennessel, William W.'
_publ_section_title
;
Crystal structures of the
(\h2:\h2-cycloocta-1,5-diene)(\h6-toluene)iridium(I) cation and
\m-chlorido-iridium(III) complexes of 2-(phosphinito)- and
2-(phosphinomethyl)anthraquinone ligands
;
_journal_coeditor_code JY2049
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1101
_journal_page_last 1109
_journal_paper_doi 10.1107/S2056989024008922
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Ir2 H2 (C23 H26 O2 P1)2 Cl2 (C O)2]'
_chemical_formula_moiety 'C48 H54 Cl2 Ir2 O6 P2'
_chemical_formula_sum 'C48 H54 Cl2 Ir2 O6 P2'
_chemical_formula_weight 1244.15
_chemical_name_systematic
Di-\m-chlorido-bis(carbonyl{3-[(di-tert-butylphosphanyl)oxy]-9,10-dioxoanthracen-2-yl}hydridoiridium(I))
_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 mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_cell_angle_alpha 81.5747(19)
_cell_angle_beta 84.576(2)
_cell_angle_gamma 76.465(3)
_cell_formula_units_Z 1
_cell_length_a 8.8215(3)
_cell_length_b 12.1331(4)
_cell_length_c 14.4895(3)
_cell_measurement_reflns_used 13538
_cell_measurement_temperature 173.00(10)
_cell_measurement_theta_max 77.0150
_cell_measurement_theta_min 3.1160
_cell_volume 1488.57(8)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5-ac6-015 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5-ac6-015 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 173.00(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0463
_diffrn_reflns_av_unetI/netI 0.0449
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 20510
_diffrn_reflns_theta_full 74.504
_diffrn_reflns_theta_max 77.713
_diffrn_reflns_theta_min 3.089
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 10.158
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.45883
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.388
_exptl_crystal_description needle
_exptl_crystal_F_000 608
_exptl_crystal_size_max 0.19
_exptl_crystal_size_mid 0.043
_exptl_crystal_size_min 0.031
_refine_diff_density_max 0.987
_refine_diff_density_min -1.031
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.064
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 277
_refine_ls_number_reflns 6137
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.064
_refine_ls_R_factor_all 0.0298
_refine_ls_R_factor_gt 0.0270
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.1077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0662
_refine_ls_wR_factor_ref 0.0671
_reflns_number_gt 5626
_reflns_number_total 6137
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jy2049.cif
_cod_data_source_block 2
_cod_original_cell_volume 1488.57(7)
_cod_database_code 2023273
_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_min 0.248
_shelx_estimated_absorpt_t_max 0.744
_shelx_hkl_file
;
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0 0 0 0.00 0.00 0
TITL Faces2 in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 8.821495 12.133123 14.489494 81.5747 84.5755 76.4650
ZERR 1.00 0.000286 0.000354 0.000250 0.0019 0.0020 0.0026
LATT 1
SFAC C H O P Cl Ir
UNIT 48.00 54.00 6.00 2.00 2.00 2.00
REM CrysAlisPro recorded range (K): Min=173.0; max=173.0; aver:173.0
TEMP -100
SIZE 0.02 0.04 0.19
TREF
HKLF 4
END
;
_shelx_hkl_checksum 4934
_shelx_res_file
;
TITL npmwm02_a.res in P-1
npmwm02.res
created by SHELXL-2019/3 at 10:50:37 on 17-Jan-2024
REM Old TITL NPMWM02 in P1
REM SHELXT solution in P-1: R1 0.110, Rweak 0.009, Alpha 0.039
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C29 O5 Cl2 Ir
CELL 1.54184 8.821495 12.133123 14.489494 81.5747 84.5755 76.465
ZERR 1 0.000286 0.000354 0.00025 0.0019 0.002 0.0026
LATT 1
SFAC C H Cl Ir O P
UNIT 48 54 2 2 6 2
L.S. 12 0 111
PLAN 17
SIZE 0.19 0.043 0.031
TEMP -100
CONF
BOND $H
list 4
MORE -1
ABIN
fmap 2
acta 149.008
REM
REM
REM
WGHT 0.033300 0.107700
FVAR 3.11551
IR1 4 0.484604 0.634701 0.553025 11.00000 0.02111 0.02909 =
0.01463 -0.00046 0.00080 -0.00636
AFIX 3
H1A 2 0.336844 0.727771 0.574795 11.00000 -2.00000
AFIX 0
CL1 3 0.321142 0.551798 0.467227 11.00000 0.02023 0.03597 =
0.01834 -0.00416 -0.00048 -0.00558
P1 6 0.616583 0.706819 0.647632 11.00000 0.02441 0.02878 =
0.01814 -0.00157 0.00112 -0.00978
O1 5 0.018284 0.408178 0.730699 11.00000 0.03652 0.08389 =
0.02440 0.00242 -0.00532 -0.03304
O2 5 0.380297 0.365831 1.016995 11.00000 0.03392 0.05691 =
0.02088 0.00505 -0.00553 -0.02029
O3 5 0.573397 0.772369 0.370307 11.00000 0.06814 0.05541 =
0.02461 0.01411 0.00179 -0.02559
C1 1 0.285889 0.501570 0.696083 11.00000 0.02423 0.03322 =
0.01919 -0.00108 -0.00041 -0.00571
AFIX 43
H1 2 0.223718 0.505372 0.645139 11.00000 -1.20000
AFIX 0
C2 1 0.417769 0.548126 0.680567 11.00000 0.02264 0.02984 =
0.01642 -0.00163 0.00270 -0.00409
C3 1 0.510287 0.537644 0.757563 11.00000 0.02111 0.02346 =
0.02147 -0.00372 0.00237 -0.00421
C4 1 0.469673 0.483328 0.844551 11.00000 0.02236 0.02791 =
0.01989 -0.00288 -0.00112 -0.00626
AFIX 43
H4 2 0.534134 0.476328 0.894991 11.00000 -1.20000
AFIX 0
C5 1 0.075640 0.330871 1.059182 11.00000 0.03741 0.05495 =
0.02229 0.00032 0.00197 -0.02012
AFIX 43
H5 2 0.140147 0.321387 1.109978 11.00000 -1.20000
AFIX 0
C6 1 -0.073787 0.312257 1.075457 11.00000 0.03951 0.06537 =
0.02350 -0.00084 0.00770 -0.02394
AFIX 43
H6 2 -0.111593 0.290184 1.137368 11.00000 -1.20000
AFIX 0
C7 1 -0.169294 0.325741 1.001379 11.00000 0.03047 0.05122 =
0.03739 -0.00226 0.00512 -0.01844
AFIX 43
H7 2 -0.272684 0.314287 1.012753 11.00000 -1.20000
AFIX 0
C8 1 -0.112635 0.355855 0.911361 11.00000 0.03213 0.04030 =
0.03082 -0.00220 0.00039 -0.01365
AFIX 43
H8 2 -0.176718 0.363464 0.860638 11.00000 -1.20000
AFIX 0
C9 1 0.093959 0.410746 0.796470 11.00000 0.02715 0.03924 =
0.02377 0.00189 -0.00130 -0.01049
C10 1 0.292087 0.386967 0.953278 11.00000 0.02856 0.03156 =
0.02049 -0.00138 0.00209 -0.00946
C11 1 0.241979 0.449699 0.783536 11.00000 0.02256 0.03132 =
0.01920 -0.00306 0.00129 -0.00779
C12 1 0.336910 0.439303 0.858861 11.00000 0.02393 0.02750 =
0.01828 -0.00058 0.00107 -0.00559
C13 1 0.132280 0.363478 0.968677 11.00000 0.02742 0.03355 =
0.02414 -0.00380 0.00493 -0.01192
C14 1 0.037235 0.375116 0.894335 11.00000 0.03110 0.03304 =
0.02271 -0.00213 0.00228 -0.01118
C15 1 0.650648 0.590092 0.744609 11.00000 0.02435 0.03254 =
0.01794 0.00042 -0.00241 -0.00827
AFIX 23
H15A 2 0.745979 0.532112 0.729981 11.00000 -1.20000
H15B 2 0.664720 0.619963 0.802497 11.00000 -1.20000
AFIX 0
C16 1 0.495964 0.836491 0.699937 11.00000 0.03828 0.03332 =
0.02386 -0.00287 0.00352 -0.01031
C17 1 0.359500 0.799512 0.760973 11.00000 0.03586 0.03244 =
0.03333 -0.00615 0.00834 -0.00399
AFIX 137
H17A 2 0.300180 0.765709 0.723284 11.00000 -1.50000
H17B 2 0.290820 0.866313 0.785190 11.00000 -1.50000
H17C 2 0.400591 0.742966 0.813315 11.00000 -1.50000
AFIX 0
C18 1 0.589063 0.883870 0.762754 11.00000 0.05442 0.04270 =
0.03796 -0.01612 0.00173 -0.01506
AFIX 137
H18A 2 0.636523 0.822425 0.810120 11.00000 -1.50000
H18B 2 0.518912 0.944836 0.793613 11.00000 -1.50000
H18C 2 0.671283 0.914644 0.724694 11.00000 -1.50000
AFIX 0
C19 1 0.426451 0.931487 0.623102 11.00000 0.05268 0.03155 =
0.03607 0.00411 0.00342 -0.00377
AFIX 137
H19A 2 0.511215 0.957389 0.583710 11.00000 -1.50000
H19B 2 0.360430 0.995829 0.651968 11.00000 -1.50000
H19C 2 0.363424 0.901764 0.584677 11.00000 -1.50000
AFIX 0
C20 1 0.816298 0.730366 0.602553 11.00000 0.03128 0.04171 =
0.02488 -0.00065 0.00273 -0.01851
C21 1 0.921717 0.724329 0.682913 11.00000 0.03703 0.05729 =
0.03249 -0.00536 -0.00215 -0.02422
AFIX 137
H21A 2 0.877403 0.787223 0.719756 11.00000 -1.50000
H21B 2 1.026473 0.730713 0.656990 11.00000 -1.50000
H21C 2 0.928330 0.651212 0.723108 11.00000 -1.50000
AFIX 0
C22 1 0.802794 0.845615 0.539809 11.00000 0.04924 0.04445 =
0.03893 0.00452 0.00306 -0.02627
AFIX 137
H22A 2 0.729995 0.850908 0.491437 11.00000 -1.50000
H22B 2 0.905755 0.851252 0.510210 11.00000 -1.50000
H22C 2 0.764030 0.908112 0.577805 11.00000 -1.50000
AFIX 0
C23 1 0.895594 0.634196 0.544290 11.00000 0.02297 0.05522 =
0.02892 -0.00618 0.00460 -0.01199
AFIX 137
H23A 2 0.901853 0.560058 0.582909 11.00000 -1.50000
H23B 2 1.001115 0.643141 0.522377 11.00000 -1.50000
H23C 2 0.834414 0.638018 0.490403 11.00000 -1.50000
AFIX 0
C24 1 0.542954 0.719866 0.437105 11.00000 0.03050 0.04128 =
0.02757 -0.00433 -0.00239 -0.00747
HKLF 4
REM npmwm02_a.res in P-1
REM wR2 = 0.0671, GooF = S = 1.064, Restrained GooF = 1.064 for all data
REM R1 = 0.0270 for 5626 Fo > 4sig(Fo) and 0.0298 for all 6137 data
REM 277 parameters refined using 0 restraints
END
WGHT 0.0333 0.1077
REM Highest difference peak 0.987, deepest hole -1.031, 1-sigma level 0.107
Q1 1 0.4453 0.7127 0.5605 11.00000 0.05 0.99
Q2 1 0.5232 0.5577 0.5433 11.00000 0.05 0.96
Q3 1 0.5063 0.6415 0.4859 11.00000 0.05 0.75
Q4 1 0.5472 0.5557 0.6232 11.00000 0.05 0.74
Q5 1 0.5794 0.6248 0.5440 11.00000 0.05 0.72
Q6 1 0.3680 0.7211 0.5373 11.00000 0.05 0.70
Q7 1 0.4038 0.4625 0.4334 11.00000 0.05 0.68
Q8 1 0.4274 0.7062 0.4740 11.00000 0.05 0.65
Q9 1 0.4588 0.6869 0.4621 11.00000 0.05 0.64
Q10 1 0.3900 0.6425 0.5685 11.00000 0.05 0.58
Q11 1 0.5388 0.7056 0.6037 11.00000 0.05 0.55
Q12 1 0.6249 0.6564 0.7286 11.00000 0.05 0.54
Q13 1 0.4308 0.5772 0.6364 11.00000 0.05 0.54
Q14 1 0.3907 0.5226 0.4626 11.00000 0.05 0.47
Q15 1 0.4866 0.9261 0.5464 11.00000 0.05 0.44
Q16 1 0.3582 0.7790 0.5666 11.00000 0.05 0.41
Q17 1 0.4979 0.8417 0.6576 11.00000 0.05 0.41
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_shelx_res_checksum 80981
_shelx_fab_file
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7 2 15 1.28 0.00
7 3 15 1.40 0.00
-5 4 15 -0.53 0.00
7 4 15 -1.00 0.00
-5 5 15 0.85 0.00
7 5 15 -1.55 0.00
-4 6 15 -0.12 0.00
7 6 15 0.25 0.00
-4 7 15 -0.05 0.00
7 7 15 1.91 0.00
-3 8 15 0.57 0.00
7 8 15 2.01 0.00
-2 9 15 0.32 0.00
6 9 15 -1.38 0.00
-1 10 15 0.95 0.00
5 10 15 1.37 0.00
1 11 15 -0.88 0.00
2 11 15 0.71 0.00
3 11 15 0.83 0.00
4 11 15 0.91 0.00
-2 -6 16 1.05 0.00
-1 -6 16 -1.02 0.00
0 -6 16 1.67 0.00
1 -6 16 -0.46 0.00
-3 -5 16 -1.89 0.00
-2 -5 16 0.68 0.00
-1 -5 16 -1.21 0.00
1 -5 16 -0.44 0.00
2 -5 16 1.24 0.00
3 -5 16 0.74 0.00
-4 -4 16 1.54 0.00
3 -4 16 1.87 0.00
4 -4 16 -0.82 0.00
-4 -3 16 2.10 0.00
-5 -2 16 -0.78 0.00
5 -2 16 2.78 0.00
-5 -1 16 0.04 0.00
6 -1 16 2.59 0.00
-5 0 16 1.34 0.00
6 0 16 2.49 0.00
-5 1 16 1.83 0.00
6 1 16 0.23 0.00
-5 2 16 0.85 0.00
-4 2 16 2.40 0.00
-1 2 16 -0.91 0.00
-4 3 16 2.54 0.00
7 3 16 1.07 0.00
-4 4 16 1.06 0.00
7 4 16 1.45 0.00
-4 5 16 0.35 0.00
-3 6 16 0.54 0.00
-2 6 16 -0.08 0.00
6 6 16 -0.22 0.00
-3 7 16 1.15 0.00
-2 7 16 -0.48 0.00
6 7 16 0.85 0.00
-2 8 16 0.32 0.00
6 8 16 0.41 0.00
-1 9 16 0.11 0.00
0 9 16 0.65 0.00
3 9 16 -1.79 0.00
4 9 16 0.38 0.00
5 9 16 1.29 0.00
1 10 16 0.32 0.00
2 10 16 0.50 0.00
3 10 16 -2.73 0.00
-2 -4 17 1.56 0.00
-1 -4 17 0.71 0.00
0 -4 17 1.82 0.00
1 -4 17 -1.67 0.00
2 -4 17 -0.46 0.00
-3 -3 17 -1.07 0.00
-2 -3 17 -0.08 0.00
-1 -3 17 2.04 0.00
2 -3 17 -1.65 0.00
3 -3 17 0.76 0.00
-3 -2 17 -0.08 0.00
4 -2 17 -0.53 0.00
-3 -1 17 1.57 0.00
4 -1 17 0.19 0.00
-4 0 17 -0.40 0.00
-3 0 17 1.60 0.00
5 0 17 0.31 0.00
-4 1 17 -0.72 0.00
-3 1 17 0.06 0.00
-2 1 17 3.38 0.00
5 1 17 -0.60 0.00
-3 2 17 -1.49 0.00
-2 2 17 2.30 0.00
-1 2 17 -1.64 0.00
-3 3 17 -1.57 0.00
-2 3 17 0.31 0.00
-1 3 17 -0.42 0.00
6 3 17 0.24 0.00
-3 4 17 -0.48 0.00
-2 4 17 -0.49 0.00
-1 4 17 -0.04 0.00
5 4 17 0.04 0.00
6 4 17 1.14 0.00
-3 5 17 0.19 0.00
-2 5 17 -0.16 0.00
5 5 17 0.55 0.00
-2 6 17 0.12 0.00
5 6 17 0.96 0.00
-1 7 17 0.07 0.00
0 7 17 0.19 0.00
4 7 17 -1.82 0.00
5 7 17 0.19 0.00
0 8 17 0.77 0.00
1 8 17 -0.77 0.00
2 8 17 1.12 0.00
3 8 17 1.72 0.00
4 8 17 -1.30 0.00
2 9 17 0.04 0.00
-1 -2 18 1.46 0.00
0 -2 18 0.48 0.00
1 -2 18 -0.47 0.00
2 -2 18 -1.41 0.00
-2 -1 18 -0.65 0.00
-1 -1 18 1.41 0.00
0 -1 18 1.01 0.00
1 -1 18 1.23 0.00
2 -1 18 -0.64 0.00
3 -1 18 -0.53 0.00
-2 0 18 -0.10 0.00
-1 0 18 -0.31 0.00
0 0 18 1.76 0.00
1 0 18 1.55 0.00
2 0 18 1.05 0.00
3 0 18 -0.51 0.00
-2 1 18 1.32 0.00
-1 1 18 -1.68 0.00
0 1 18 2.31 0.00
3 1 18 0.73 0.00
4 1 18 0.05 0.00
-2 2 18 1.74 0.00
-1 2 18 -1.66 0.00
0 2 18 1.95 0.00
1 2 18 1.05 0.00
3 2 18 0.84 0.00
4 2 18 0.27 0.00
-2 3 18 1.04 0.00
-1 3 18 -0.92 0.00
0 3 18 1.23 0.00
4 3 18 -0.47 0.00
-1 4 18 -0.41 0.00
0 4 18 0.48 0.00
1 4 18 -0.69 0.00
2 4 18 2.04 0.00
3 4 18 2.12 0.00
4 4 18 -0.47 0.00
-1 5 18 -0.06 0.00
0 5 18 -0.21 0.00
1 5 18 -0.88 0.00
2 5 18 0.28 0.00
3 5 18 1.58 0.00
4 5 18 1.21 0.00
0 6 18 -0.18 0.00
1 6 18 -0.23 0.00
2 6 18 -1.26 0.00
3 6 18 -0.09 0.00
2 7 18 -1.19 0.00
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 210723)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.009 0.000 -0.001 492 184 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-1 -4 1 15.801
2 1 1 10.346
3 1 1 15.291
4 1 1 20.537
2 -2 4 19.309
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL npmwm02_a.res in P-1
CELL 8.8215 12.1331 14.4895 81.57 84.58 76.46
SPGR P-1
# Solvent Accessible Volume = 492
# Electrons Found in S.A.V. = 184
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.168 0.877 0.395 ! 18.24 eA-3
C102 0.297 0.801 0.218 ! 15.75 eA-3
C103 0.962 0.871 0.251 ! 10.56 eA-3
C104 0.634 0.876 0.120 ! 5.82 eA-3
C105 0.145 0.793 0.314 ! 5.55 eA-3
C106 0.474 0.884 0.014 ! 4.64 eA-3
C107 0.377 0.022-0.002 ! 4.46 eA-3
Q108 0.312 0.560 0.464 ! 3.94 eA-3
C109 0.832 0.983 0.019 ! 2.90 eA-3
Q110 0.383 0.292 0.356 ! 2.85 eA-3
Q111 0.500 0.358 0.485 ! 2.83 eA-3
C112 0.866 0.858 0.233 ! 2.79 eA-3
Q113 0.535 0.386 0.407 ! 2.69 eA-3
C114 0.440 0.837 0.140 ! 2.65 eA-3
Q115 0.464 0.374 0.454 ! 2.52 eA-3
Q116 0.494 0.407 0.438 ! 2.46 eA-3
Q117 0.542 0.312 0.455 ! 2.03 eA-3
C118 0.036 1.003 0.267 ! 1.80 eA-3
Q119 0.598 0.075 0.391 ! 1.26 eA-3
Q120 0.090 0.362 0.471 ! 1.24 eA-3
Q121 0.564 0.703 0.456 ! 1.23 eA-3
C122 0.706 0.919 0.078 ! 1.20 eA-3
Q123 0.165 0.174 0.465 ! 1.19 eA-3
Q124 0.565 0.435 0.357 ! 1.18 eA-3
Q125 0.571 0.780 0.388 ! 1.17 eA-3
Q126 0.753 0.569 0.200 ! 1.13 eA-3
C127 0.103 0.065 0.123 ! 1.10 eA-3
Q128 1.001 0.575 0.265 ! 1.10 eA-3
Q129 0.557 0.517 0.138 ! 1.10 eA-3
Q130 0.172 0.255 0.407 ! 1.07 eA-3
Q131 0.392 0.372 0.012 ! 1.07 eA-3
Q132 0.693 0.608 0.028 ! 1.06 eA-3
Q133 0.655 0.565 0.158 ! 1.05 eA-3
Q134 0.380 0.112 0.232 ! 1.05 eA-3
Q135 0.887 0.628 0.026 ! 1.04 eA-3
Q136 0.624 0.208 0.216 ! 0.93 eA-3
C137 0.030 0.017 0.139 ! 0.93 eA-3
Q138 0.427 0.700 0.468 ! 0.92 eA-3
Q139 0.248 0.783 0.154 ! 0.92 eA-3
Q140 0.469 0.444 0.359 ! 0.91 eA-3
Q141 0.407 0.473 0.423 ! 0.87 eA-3
Q142 0.416 0.416 0.250 ! 0.87 eA-3
Q143 0.977 0.623 0.123 ! 0.87 eA-3
Q144 0.627 0.265 0.473 ! 0.81 eA-3
Q145 0.923 0.562 0.207 ! 0.80 eA-3
Q146 0.847 0.307 0.012 ! 0.80 eA-3
C147 0.233 0.894 0.327 ! 0.77 eA-3
Q148 0.042 0.888 0.409 ! 0.76 eA-3
Q149 0.660 0.488 0.310 ! 0.75 eA-3
Q150 0.508 0.168 0.280 ! 0.74 eA-3
Q151 0.377 0.343 0.265 ! 0.73 eA-3
Q152 0.040 0.350 0.049 ! 0.71 eA-3
C153 0.128 0.888 0.469 ! 0.69 eA-3
Q154 0.306 0.408 0.260 ! 0.68 eA-3
Q155 0.109 0.329 0.082 ! 0.67 eA-3
Q156 0.355 0.744 0.297 ! 0.67 eA-3
Q157 0.066 0.650 0.095 ! 0.66 eA-3
C158 0.091 0.922 0.453 ! 0.66 eA-3
C159 0.419 0.765 0.208 ! 0.65 eA-3
Q160 0.066 0.842 0.427 ! 0.65 eA-3
Q161 0.419 0.796 0.233 ! 0.64 eA-3
Q162 0.501 0.080 0.453 ! 0.63 eA-3
Q163 0.724 0.487 0.288 ! 0.63 eA-3
Q164 0.085 0.246 0.310 ! 0.63 eA-3
Q165 0.333 0.797 0.296 ! 0.63 eA-3
Q166 0.581 0.829 0.219 ! 0.61 eA-3
C167 1.011 0.016 0.062 ! 0.60 eA-3
Q168 0.371 0.762 0.356 ! 0.60 eA-3
Q169 0.158 0.966 0.419 ! 0.59 eA-3
C170 0.874 0.968 0.211 ! 0.59 eA-3
C171 0.204 0.952 0.351 ! 0.58 eA-3
Q172 0.922 0.292 0.080 ! 0.56 eA-3
Q173 0.501 0.477 0.264 ! 0.55 eA-3
Q174 0.530 0.517 0.079 ! 0.54 eA-3
C175 0.182 0.922 0.125 ! 0.54 eA-3
C176 0.109 0.951 0.053 ! 0.54 eA-3
C177 0.990 0.971 0.015 ! 0.53 eA-3
Q178 0.533 0.041 0.063 ! 0.53 eA-3
Q179 0.653 0.170 0.034 ! 0.52 eA-3
Q180 0.504 0.978 0.469 ! 0.52 eA-3
Q181 0.506 0.166 0.346 ! 0.52 eA-3
Q182 0.669 0.108 0.416 ! 0.51 eA-3
Q183 0.658 0.314 0.405 ! 0.51 eA-3
Q184 0.659 0.500 0.455 ! 0.50 eA-3
)
;
_shelx_fab_checksum 98520
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1 0.48460(2) 0.63470(2) 0.55302(2) 0.02185(6) Uani d 1 . .
H H1A 0.336844 0.727771 0.574795 0.044 Uiso d 1 . .
Cl Cl1 0.32114(8) 0.55180(7) 0.46723(5) 0.02494(15) Uani d 1 . .
P P1 0.61658(10) 0.70682(7) 0.64763(5) 0.02345(16) Uani d 1 . .
O O1 0.0183(3) 0.4082(3) 0.73070(17) 0.0457(8) Uani d 1 . .
O O2 0.3803(3) 0.3658(3) 1.01700(16) 0.0363(6) Uani d 1 . .
O O3 0.5734(4) 0.7724(3) 0.37031(18) 0.0497(8) Uani d 1 . .
C C1 0.2859(4) 0.5016(3) 0.6961(2) 0.0260(7) Uani d 1 . .
H H1 0.223718 0.505372 0.645139 0.031 Uiso calc 1 . .
C C2 0.4178(4) 0.5481(3) 0.6806(2) 0.0237(6) Uani d 1 . .
C C3 0.5103(4) 0.5376(3) 0.7576(2) 0.0223(6) Uani d 1 . .
C C4 0.4697(4) 0.4833(3) 0.8446(2) 0.0233(6) Uani d 1 . .
H H4 0.534134 0.476328 0.894991 0.028 Uiso calc 1 . .
C C5 0.0756(5) 0.3309(4) 1.0592(2) 0.0374(9) Uani d 1 . .
H H5 0.140147 0.321387 1.109978 0.045 Uiso calc 1 . .
C C6 -0.0738(5) 0.3123(4) 1.0755(2) 0.0419(10) Uani d 1 . .
H H6 -0.111593 0.290184 1.137368 0.050 Uiso calc 1 . .
C C7 -0.1693(5) 0.3257(4) 1.0014(3) 0.0390(9) Uani d 1 . .
H H7 -0.272684 0.314287 1.012753 0.047 Uiso calc 1 . .
C C8 -0.1126(5) 0.3559(4) 0.9114(2) 0.0339(8) Uani d 1 . .
H H8 -0.176718 0.363464 0.860638 0.041 Uiso calc 1 . .
C C9 0.0940(4) 0.4107(3) 0.7965(2) 0.0302(7) Uani d 1 . .
C C10 0.2921(4) 0.3870(3) 0.9533(2) 0.0269(7) Uani d 1 . .
C C11 0.2420(4) 0.4497(3) 0.7835(2) 0.0243(6) Uani d 1 . .
C C12 0.3369(4) 0.4393(3) 0.8589(2) 0.0237(6) Uani d 1 . .
C C13 0.1323(4) 0.3635(3) 0.9687(2) 0.0279(7) Uani d 1 . .
C C14 0.0372(4) 0.3751(3) 0.8943(2) 0.0287(7) Uani d 1 . .
C C15 0.6506(4) 0.5901(3) 0.7446(2) 0.0249(6) Uani d 1 . .
H H15A 0.745979 0.532112 0.729981 0.030 Uiso calc 1 . .
H H15B 0.664720 0.619963 0.802497 0.030 Uiso calc 1 . .
C C16 0.4960(5) 0.8365(3) 0.6999(2) 0.0319(7) Uani d 1 . .
C C17 0.3595(5) 0.7995(3) 0.7610(3) 0.0350(8) Uani d 1 . .
H H17A 0.300180 0.765709 0.723284 0.052 Uiso calc 1 . .
H H17B 0.290820 0.866313 0.785190 0.052 Uiso calc 1 . .
H H17C 0.400591 0.742966 0.813315 0.052 Uiso calc 1 . .
C C18 0.5891(6) 0.8839(4) 0.7628(3) 0.0435(10) Uani d 1 . .
H H18A 0.636523 0.822425 0.810120 0.065 Uiso calc 1 . .
H H18B 0.518912 0.944836 0.793613 0.065 Uiso calc 1 . .
H H18C 0.671283 0.914644 0.724694 0.065 Uiso calc 1 . .
C C19 0.4265(6) 0.9315(4) 0.6231(3) 0.0423(9) Uani d 1 . .
H H19A 0.511215 0.957389 0.583710 0.063 Uiso calc 1 . .
H H19B 0.360430 0.995829 0.651968 0.063 Uiso calc 1 . .
H H19C 0.363424 0.901764 0.584677 0.063 Uiso calc 1 . .
C C20 0.8163(4) 0.7304(3) 0.6026(2) 0.0316(7) Uani d 1 . .
C C21 0.9217(5) 0.7243(4) 0.6829(3) 0.0400(9) Uani d 1 . .
H H21A 0.877403 0.787223 0.719756 0.060 Uiso calc 1 . .
H H21B 1.026473 0.730713 0.656990 0.060 Uiso calc 1 . .
H H21C 0.928330 0.651212 0.723108 0.060 Uiso calc 1 . .
C C22 0.8028(6) 0.8456(4) 0.5398(3) 0.0430(9) Uani d 1 . .
H H22A 0.729995 0.850908 0.491437 0.064 Uiso calc 1 . .
H H22B 0.905755 0.851252 0.510210 0.064 Uiso calc 1 . .
H H22C 0.764030 0.908112 0.577805 0.064 Uiso calc 1 . .
C C23 0.8956(4) 0.6342(4) 0.5443(2) 0.0355(8) Uani d 1 . .
H H23A 0.901853 0.560058 0.582909 0.053 Uiso calc 1 . .
H H23B 1.001115 0.643141 0.522377 0.053 Uiso calc 1 . .
H H23C 0.834414 0.638018 0.490403 0.053 Uiso calc 1 . .
C C24 0.5430(4) 0.7199(4) 0.4371(2) 0.0332(8) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ir1 0.02111(8) 0.02909(9) 0.01463(7) -0.00636(5) 0.00080(5) -0.00046(5)
Cl1 0.0202(3) 0.0360(4) 0.0183(3) -0.0056(3) -0.0005(2) -0.0042(3)
P1 0.0244(4) 0.0288(4) 0.0181(3) -0.0098(3) 0.0011(3) -0.0016(3)
O1 0.0365(15) 0.084(2) 0.0244(12) -0.0330(15) -0.0053(10) 0.0024(12)
O2 0.0339(14) 0.0569(18) 0.0209(11) -0.0203(12) -0.0055(9) 0.0050(10)
O3 0.068(2) 0.055(2) 0.0246(12) -0.0256(16) 0.0018(12) 0.0141(12)
C1 0.0242(16) 0.0332(18) 0.0192(13) -0.0057(13) -0.0004(11) -0.0011(12)
C2 0.0226(15) 0.0298(17) 0.0164(13) -0.0041(13) 0.0027(11) -0.0016(11)
C3 0.0211(15) 0.0235(16) 0.0215(13) -0.0042(12) 0.0024(11) -0.0037(11)
C4 0.0224(15) 0.0279(17) 0.0199(13) -0.0063(13) -0.0011(11) -0.0029(11)
C5 0.037(2) 0.055(3) 0.0223(15) -0.0201(18) 0.0020(14) 0.0003(15)
C6 0.040(2) 0.065(3) 0.0235(16) -0.024(2) 0.0077(14) -0.0008(16)
C7 0.0305(19) 0.051(3) 0.0374(19) -0.0184(18) 0.0051(15) -0.0023(16)
C8 0.0321(19) 0.040(2) 0.0308(17) -0.0137(16) 0.0004(14) -0.0022(14)
C9 0.0271(17) 0.039(2) 0.0238(15) -0.0105(15) -0.0013(12) 0.0019(13)
C10 0.0286(17) 0.0316(18) 0.0205(14) -0.0095(14) 0.0021(12) -0.0014(12)
C11 0.0226(15) 0.0313(18) 0.0192(13) -0.0078(13) 0.0013(11) -0.0031(12)
C12 0.0239(16) 0.0275(17) 0.0183(13) -0.0056(13) 0.0011(11) -0.0006(11)
C13 0.0274(17) 0.0336(19) 0.0241(15) -0.0119(14) 0.0049(12) -0.0038(13)
C14 0.0311(18) 0.0330(19) 0.0227(14) -0.0112(15) 0.0023(12) -0.0021(12)
C15 0.0244(16) 0.0325(18) 0.0179(13) -0.0083(13) -0.0024(11) 0.0004(12)
C16 0.038(2) 0.0333(19) 0.0239(15) -0.0103(16) 0.0035(13) -0.0029(13)
C17 0.036(2) 0.032(2) 0.0333(17) -0.0040(16) 0.0083(14) -0.0061(14)
C18 0.054(3) 0.043(2) 0.0380(19) -0.015(2) 0.0017(17) -0.0161(17)
C19 0.053(3) 0.032(2) 0.0361(19) -0.0038(18) 0.0034(17) 0.0041(15)
C20 0.0313(18) 0.042(2) 0.0249(15) -0.0185(16) 0.0027(13) -0.0007(13)
C21 0.037(2) 0.057(3) 0.0325(18) -0.0242(19) -0.0022(15) -0.0054(16)
C22 0.049(2) 0.044(2) 0.0389(19) -0.026(2) 0.0031(17) 0.0045(16)
C23 0.0230(17) 0.055(2) 0.0289(16) -0.0120(16) 0.0046(13) -0.0062(15)
C24 0.0305(18) 0.041(2) 0.0276(16) -0.0075(16) -0.0024(13) -0.0043(15)
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Ir1 H1A . . 88.0 y
Cl1 Ir1 H1A 2_666 . 165.1 y
Cl1 Ir1 Cl1 . 2_666 82.39(3) y
P1 Ir1 H1A . . 88.7 y
P1 Ir1 Cl1 . . 173.11(3) y
P1 Ir1 Cl1 . 2_666 99.58(3) y
C2 Ir1 H1A . . 84.0 y
C2 Ir1 Cl1 . 2_666 84.99(9) ?
C2 Ir1 Cl1 . . 91.80(9) y
C2 Ir1 P1 . . 81.83(10) y
C24 Ir1 H1A . . 94.2 y
C24 Ir1 Cl1 . 2_666 96.98(12) y
C24 Ir1 Cl1 . . 89.22(11) y
C24 Ir1 P1 . . 97.06(11) y
C24 Ir1 C2 . . 177.89(14) y
Ir1 Cl1 Ir1 . 2_666 97.61(3) y
C15 P1 Ir1 . . 101.12(11) ?
C15 P1 C16 . . 106.24(15) ?
C15 P1 C20 . . 105.84(16) ?
C16 P1 Ir1 . . 113.99(12) ?
C20 P1 Ir1 . . 117.45(11) ?
C20 P1 C16 . . 110.74(17) ?
C2 C1 H1 . . 118.8 ?
C11 C1 H1 . . 118.8 ?
C11 C1 C2 . . 122.4(3) ?
C1 C2 Ir1 . . 124.6(2) ?
C1 C2 C3 . . 117.2(3) ?
C3 C2 Ir1 . . 118.3(2) ?
C2 C3 C15 . . 118.8(3) ?
C4 C3 C2 . . 120.9(3) ?
C4 C3 C15 . . 120.3(3) ?
C3 C4 H4 . . 119.5 ?
C12 C4 C3 . . 121.1(3) ?
C12 C4 H4 . . 119.5 ?
C6 C5 H5 . . 119.8 ?
C6 C5 C13 . . 120.4(3) ?
C13 C5 H5 . . 119.8 ?
C5 C6 H6 . . 119.9 ?
C5 C6 C7 . . 120.3(3) ?
C7 C6 H6 . . 119.9 ?
C6 C7 H7 . . 120.2 ?
C8 C7 C6 . . 119.6(4) ?
C8 C7 H7 . . 120.2 ?
C7 C8 H8 . . 119.7 ?
C7 C8 C14 . . 120.6(3) ?
C14 C8 H8 . . 119.7 ?
O1 C9 C11 . . 122.2(3) ?
O1 C9 C14 . . 120.3(3) ?
C11 C9 C14 . . 117.4(3) ?
O2 C10 C12 . . 121.8(3) ?
O2 C10 C13 . . 120.9(3) ?
C12 C10 C13 . . 117.2(3) ?
C1 C11 C9 . . 119.3(3) ?
C1 C11 C12 . . 119.3(3) ?
C12 C11 C9 . . 121.3(3) ?
C4 C12 C10 . . 120.0(3) ?
C4 C12 C11 . . 119.1(3) ?
C11 C12 C10 . . 120.8(3) ?
C5 C13 C10 . . 119.4(3) ?
C5 C13 C14 . . 119.2(3) ?
C14 C13 C10 . . 121.4(3) ?
C8 C14 C9 . . 119.4(3) ?
C8 C14 C13 . . 119.9(3) ?
C13 C14 C9 . . 120.6(3) ?
P1 C15 H15A . . 110.2 ?
P1 C15 H15B . . 110.2 ?
C3 C15 P1 . . 107.5(2) ?
C3 C15 H15A . . 110.2 ?
C3 C15 H15B . . 110.2 ?
H15A C15 H15B . . 108.5 ?
C17 C16 P1 . . 107.8(3) ?
C18 C16 P1 . . 112.7(3) ?
C18 C16 C17 . . 107.5(3) ?
C18 C16 C19 . . 109.7(4) ?
C19 C16 P1 . . 111.1(2) ?
C19 C16 C17 . . 107.9(3) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17B . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 P1 . . 111.8(2) ?
C22 C20 P1 . . 110.9(3) ?
C22 C20 C21 . . 110.0(3) ?
C23 C20 P1 . . 108.2(3) ?
C23 C20 C21 . . 107.2(3) ?
C23 C20 C22 . . 108.6(3) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21B . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22B . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O3 C24 Ir1 . . 177.8(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 H1A . 1.5529 y
Ir1 Cl1 2_666 2.5353(8) y
Ir1 Cl1 . 2.4537(7) y
Ir1 P1 . 2.2650(8) y
Ir1 C2 . 2.093(3) y
Ir1 C24 . 1.932(4) y
P1 C15 . 1.835(3) ?
P1 C16 . 1.896(4) ?
P1 C20 . 1.891(4) ?
O1 C9 . 1.222(4) ?
O2 C10 . 1.223(4) ?
O3 C24 . 1.125(5) ?
C1 H1 . 0.9500 ?
C1 C2 . 1.394(5) ?
C1 C11 . 1.393(4) ?
C2 C3 . 1.417(4) ?
C3 C4 . 1.390(4) ?
C3 C15 . 1.504(5) ?
C4 H4 . 0.9500 ?
C4 C12 . 1.384(5) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.382(6) ?
C5 C13 . 1.394(5) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.394(6) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.381(5) ?
C8 H8 . 0.9500 ?
C8 C14 . 1.389(5) ?
C9 C11 . 1.477(5) ?
C9 C14 . 1.495(5) ?
C10 C12 . 1.480(4) ?
C10 C13 . 1.493(5) ?
C11 C12 . 1.411(4) ?
C13 C14 . 1.398(5) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.539(5) ?
C16 C18 . 1.533(6) ?
C16 C19 . 1.538(5) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 C21 . 1.541(5) ?
C20 C22 . 1.538(6) ?
C20 C23 . 1.536(5) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C15 H15A O1 1_655 0.99 2.52 3.477(5) 162.9 yes
C15 H15B O2 2_667 0.99 2.63 3.548(4) 153.7 yes
C23 H23A Cl1 2_666 0.98 2.84 3.312(4) 110.6 yes
C23 H23B Cl1 1_655 0.98 2.86 3.757(4) 151.9 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ir1 P1 C15 C3 . . . . -35.1(2) ?
Ir1 P1 C16 C17 . . . . 62.1(3) ?
Ir1 P1 C16 C18 . . . . -179.4(2) ?
Ir1 P1 C16 C19 . . . . -55.9(3) ?
Ir1 P1 C20 C21 . . . . -153.4(2) ?
Ir1 P1 C20 C22 . . . . 83.5(3) ?
Ir1 P1 C20 C23 . . . . -35.6(3) ?
Ir1 C2 C3 C4 . . . . 178.5(2) ?
Ir1 C2 C3 C15 . . . . 0.7(4) ?
O1 C9 C11 C1 . . . . 10.0(6) ?
O1 C9 C11 C12 . . . . -172.4(4) ?
O1 C9 C14 C8 . . . . -9.8(6) ?
O1 C9 C14 C13 . . . . 171.6(4) ?
O2 C10 C12 C4 . . . . -10.9(5) ?
O2 C10 C12 C11 . . . . 171.9(3) ?
O2 C10 C13 C5 . . . . 8.2(6) ?
O2 C10 C13 C14 . . . . -172.7(4) ?
C1 C2 C3 C4 . . . . -0.2(5) ?
C1 C2 C3 C15 . . . . -178.0(3) ?
C1 C11 C12 C4 . . . . 1.5(5) ?
C1 C11 C12 C10 . . . . 178.6(3) ?
C2 C1 C11 C9 . . . . 175.0(3) ?
C2 C1 C11 C12 . . . . -2.6(5) ?
C2 C3 C4 C12 . . . . -0.9(5) ?
C2 C3 C15 P1 . . . . 24.8(4) ?
C3 C4 C12 C10 . . . . -177.0(3) ?
C3 C4 C12 C11 . . . . 0.2(5) ?
C4 C3 C15 P1 . . . . -153.1(3) ?
C5 C6 C7 C8 . . . . 1.2(7) ?
C5 C13 C14 C8 . . . . 0.9(6) ?
C5 C13 C14 C9 . . . . 179.6(4) ?
C6 C5 C13 C10 . . . . 177.9(4) ?
C6 C5 C13 C14 . . . . -1.2(6) ?
C6 C7 C8 C14 . . . . -1.4(7) ?
C7 C8 C14 C9 . . . . -178.3(4) ?
C7 C8 C14 C13 . . . . 0.3(6) ?
C9 C11 C12 C4 . . . . -176.1(3) ?
C9 C11 C12 C10 . . . . 1.0(5) ?
C10 C13 C14 C8 . . . . -178.1(4) ?
C10 C13 C14 C9 . . . . 0.5(5) ?
C11 C1 C2 Ir1 . . . . -176.7(3) ?
C11 C1 C2 C3 . . . . 1.9(5) ?
C11 C9 C14 C8 . . . . 169.5(3) ?
C11 C9 C14 C13 . . . . -9.1(5) ?
C12 C10 C13 C5 . . . . -170.2(4) ?
C12 C10 C13 C14 . . . . 8.8(5) ?
C13 C5 C6 C7 . . . . 0.1(7) ?
C13 C10 C12 C4 . . . . 167.5(3) ?
C13 C10 C12 C11 . . . . -9.6(5) ?
C14 C9 C11 C1 . . . . -169.2(3) ?
C14 C9 C11 C12 . . . . 8.3(5) ?
C15 P1 C16 C17 . . . . -48.4(3) ?
C15 P1 C16 C18 . . . . 70.1(3) ?
C15 P1 C16 C19 . . . . -166.3(3) ?
C15 P1 C20 C21 . . . . -41.5(3) ?
C15 P1 C20 C22 . . . . -164.6(3) ?
C15 P1 C20 C23 . . . . 76.4(3) ?
C15 C3 C4 C12 . . . . 176.9(3) ?
C16 P1 C15 C3 . . . . 84.2(2) ?
C16 P1 C20 C21 . . . . 73.2(3) ?
C16 P1 C20 C22 . . . . -49.9(3) ?
C16 P1 C20 C23 . . . . -168.9(2) ?
C20 P1 C15 C3 . . . . -158.1(2) ?
C20 P1 C16 C17 . . . . -162.8(2) ?
C20 P1 C16 C18 . . . . -44.4(3) ?
C20 P1 C16 C19 . . . . 79.2(3) ?