#------------------------------------------------------------------------------
#$Date: 2025-03-28 04:20:15 +0100 (Fri, 28 Mar 2025) $
#$Revision: 298641 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023461.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_2023461
loop_
_publ_author_name
'Lerch, Timothy G.'
'Albert, Daniel R.'
'Gau, Michael'
'Rajaseelan, Edward'
_publ_section_title
;
Syntheses and crystal structures of 4-benzyl-1-ethyl-1,2,4-triazolium
bromide and its corresponding NHC complexes of rhodium and iridium
;
_journal_issue 4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 350
_journal_page_last 357
_journal_paper_doi 10.1107/S2056989025002671
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac
'[Ir (C8 H12) (C11 H13 N3) (C18 H33 P)] B F4, 1.5C1 H2 Cl2'
_chemical_formula_moiety 'C37 H58 Ir N3 P +, B F4 -, 1.5(C1 H2 Cl2)'
_chemical_formula_sum 'C38.5 H61 B Cl3 F4 Ir N3 P'
_chemical_formula_weight 982.23
_chemical_name_systematic
;(4-Benzyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-\h)-cycloocta-1,5-diene](tricyclohexylphosphane)iridium(I) tetrafluoridoborate dicholoromethane
sesquisolvate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha 90
_cell_angle_beta 92.0160(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.1281(2)
_cell_length_b 14.4399(2)
_cell_length_c 23.7057(3)
_cell_measurement_reflns_used 35970
_cell_measurement_temperature 100
_cell_measurement_theta_max 28.2180
_cell_measurement_theta_min 2.2170
_cell_volume 4148.98(10)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device '\k-geometry diffractometer'
_diffrn_measurement_device_type 'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0506
_diffrn_reflns_av_unetI/netI 0.0277
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 31
_diffrn_reflns_limit_l_min -31
_diffrn_reflns_number 88352
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.282
_diffrn_reflns_theta_min 1.652
_exptl_absorpt_coefficient_mu 3.499
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.64151
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SCALE3 ABSPACK; Rigaku OD, 2024)
;
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 1.572
_exptl_crystal_description plate
_exptl_crystal_F_000 1988
_exptl_crystal_size_max 0.27
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.01
_refine_diff_density_max 1.902
_refine_diff_density_min -1.288
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.051
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 575
_refine_ls_number_reflns 10279
_refine_ls_number_restraints 309
_refine_ls_restrained_S_all 1.104
_refine_ls_R_factor_all 0.0462
_refine_ls_R_factor_gt 0.0361
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+17.4212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0751
_refine_ls_wR_factor_ref 0.0782
_reflns_number_gt 8797
_reflns_number_total 10279
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8128.cif
_cod_data_source_block 6
_cod_original_formula_sum 'C38.50 H61 B Cl3 F4 Ir N3 P'
_cod_database_code 2023461
_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_hkl_file
;
0 0 3-0.09658 0.52038 9
0 0 -3 0.14926 0.58537 13
0 0 -3-0.15837 0.48979 3
0 0 -4 3168.20 96.1553 8
0 0 -4 3348.65 96.1654 3
0 0 -4 3437.56 96.3108 13
0 0 -4 3389.76 96.3528 9
0 0 -5 0.04884 0.96093 8
0 0 -5 0.63558 0.82003 3
0 0 -5 0.17658 0.95880 13
0 0 -5-0.44328 1.06193 9
0 0 -6 9.32960 1.19831 8
0 0 -6 10.2965 1.07873 3
0 0 -6 8.50613 1.26182 13
0 0 -6 7.94470 1.26392 9
0 0 -7-0.33933 1.25869 9
0 0 7 0.03607 0.98720 3
0 0 -7 0.25949 1.03589 3
0 0 -7 0.64684 1.18244 8
0 0 -7-0.34482 1.28919 13
0 0 -7 0.05854 0.65476 10
0 0 -8 1642.06 48.7002 9
0 0 8 1647.85 48.3595 3
0 0 -8 1643.25 48.2981 3
0 0 -8 1576.52 48.2925 8
0 0 -8 1698.53 48.5918 13
0 0 -8 1692.24 48.0954 10
0 0 -9-0.43818 1.68021 9
0 0 9-0.14000 1.23605 3
0 0 -9 0.16464 1.29401 3
0 0 9-0.21861 1.37855 9
0 0 -9 0.42868 1.39063 8
0 0 -9 0.25097 1.46385 13
0 0 9 0.71284 1.84319 13
0 0 -9 0.87037 0.81127 10
0 0 -10 5.28067 1.75168 9
0 0 10 6.55333 1.50334 3
0 0 -10 9.16258 1.50692 3
0 0 -10 9.45804 1.68150 8
0 0 10 6.46509 1.66232 9
0 0 -10 11.4013 1.88670 13
0 0 10 9.77506 2.15640 13
0 0 -10 8.00961 0.97549 10
0 0 -11-0.35845 1.87472 9
0 0 11 0.97591 1.57432 3
0 0 -11-0.09959 1.56858 3
0 0 11-0.26679 1.62183 9
0 0 -11-0.35358 1.65627 8
0 0 -11-0.22871 1.77220 13
0 0 11-1.18295 2.20105 13
0 0 -11 0.14979 0.94256 10
0 0 -12 864.344 26.1353 9
0 0 -12 866.803 25.4982 3
0 0 12 847.682 25.6139 3
0 0 12 866.489 26.0999 9
0 0 -12 879.014 25.5084 8
0 0 12 844.173 25.9709 13
0 0 -12 840.989 25.9035 13
0 0 -12 836.202 25.1488 10
0 0 -13 1.27579 2.19995 9
0 0 -13-0.35041 1.83306 3
0 0 13 0.74809 1.92009 3
0 0 13-0.73563 1.97704 9
0 0 -13 1.07176 2.16820 13
0 0 13-0.64946 2.42397 13
0 0 -13-0.34221 1.15141 10
0 0 -14 47.8365 3.50955 9
0 0 -14 45.6962 2.82215 3
0 0 14 51.7678 2.96363 3
0 0 14 50.8737 3.29007 9
0 0 -14 47.0114 3.24523 13
0 0 14 49.3715 3.60065 13
0 0 -14 42.6661 2.13063 10
0 0 -15 0.98630 2.60470 9
0 0 15-1.48127 2.13241 3
0 0 -15-1.07547 2.13077 3
0 0 15 2.55175 1.80723 9
0 0 -15-1.32487 2.61751 13
0 0 15-2.76269 2.96260 13
0 0 -15-0.14698 1.32099 10
0 0 -16 639.331 19.0893 9
0 0 -16 611.561 18.6959 13
0 0 -16 632.536 18.1645 3
0 0 16 614.620 18.2871 3
0 0 -16 534.859 17.4723 10
0 0 -17-0.14090 3.12334 9
0 0 -17-0.79928 2.84535 13
0 0 17 1.84194 2.49965 3
0 0 -17 1.47527 2.58691 3
0 0 -17 0.56200 1.46424 10
0 0 -18 92.0741 3.76253 10
0 0 -18 122.097 5.05455 3
0 0 -18 111.764 5.84805 9
0 0 18 118.346 5.01298 3
0 0 -18 116.789 5.54098 13
0 0 19-3.20615 3.08716 3
0 0 -19 0.03370 1.55204 10
0 0 -19-1.51089 3.45477 13
0 0 -19 0.63604 3.54745 9
0 0 -20 347.059 10.5302 9
0 0 20 322.714 9.15288 3
0 0 -20 338.795 9.83152 13
0 0 -21 1.60387 4.15166 9
0 0 21-1.16108 3.34075 3
0 0 -21-1.98218 4.17794 12
0 0 -21 0.77138 1.13535 10
0 0 -21-2.60904 4.04247 13
0 0 -22 50.9604 5.01274 12
0 0 22 42.6200 4.15551 3
0 0 -22 39.9012 4.79185 13
0 0 -22 45.5348 5.07533 9
0 0 -23 1.90620 4.69284 12
0 0 23 0.89744 3.77315 3
0 0 -23-1.19069 4.35952 13
0 0 -23-0.39631 4.63976 9
0 0 -24 392.201 13.2284 12
0 0 24 343.557 12.5909 3
0 0 -24 369.998 14.1587 9
0 0 -24 358.228 13.4044 13
0 0 -25 2.61980 5.29692 9
0 0 -25 0.16045 5.04055 13
0 0 -25 5.04157 5.15740 12
0 0 -26 55.3331 6.15873 5
0 0 -26 59.6888 6.26332 13
0 0 -26 56.3609 6.68237 9
0 0 -27 2.54517 5.41500 5
0 0 -27 2.04261 5.71926 13
0 0 -27-2.63620 6.17735 9
0 0 -28 258.848 11.3775 13
0 0 -29 14.1092 7.92746 11
0 0 -29 1.25546 6.22155 13
0 0 -30 46.9144 8.88410 11
0 0 -30 39.4290 6.82079 13
0 0 -31 10.4670 8.87096 11
0 0 -31-0.37524 6.69627 13
0 1 -1 299.188 8.90178 10
0 1 -2 1828.70 53.2574 10
0 1 -2 1835.98 53.3015 3
0 1 -3 308.093 9.54354 10
0 1 -3 305.130 9.63069 3
0 -1 -3 335.481 9.47641 13
0 1 -3 323.291 9.72644 13
0 1 -4 12.6837 1.16040 3
0 -1 -4 12.9118 1.29137 9
0 -1 -4 13.0635 0.89716 13
0 1 -4 11.5889 1.19949 13
0 1 -4 13.9684 0.91113 10
0 1 -5 276.244 8.41407 9
0 1 -5 261.367 8.34972 3
0 -1 -5 276.188 8.53781 9
0 -1 -5 275.279 8.22529 13
0 1 -5 264.164 8.52465 13
0 1 -5 267.125 8.19317 10
0 1 -6 1565.36 45.9473 10
0 1 -6 1571.95 46.2133 9
0 -1 -6 1598.95 46.3525 9
0 1 -6 1562.81 46.1214 3
0 1 -6 1596.58 46.3417 13
0 -1 -6 1592.56 46.0222 13
0 -1 6 1559.86 45.9149 10
0 -1 -7 404.117 12.4685 9
0 1 -7 404.898 12.3234 9
0 1 7 405.336 11.9208 3
0 1 -7 395.647 12.1745 3
0 1 7 393.884 12.0396 8
0 -1 -7 392.413 12.0949 13
0 1 7 391.632 12.1360 13
0 1 -7 393.904 12.4269 13
0 1 -7 398.269 11.9589 10
0 -1 -8 10.3709 1.76889 9
0 -1 8 10.4086 1.43772 9
0 1 -8 10.2104 1.64411 9
0 1 -8 11.3790 1.53905 3
0 1 8 11.5210 1.15927 3
0 -1 8 10.8432 1.47961 3
0 1 8 9.03600 1.62416 8
0 1 -8 7.73834 1.72498 13
0 -1 -8 10.2537 1.35903 13
0 1 8 10.1975 1.63819 13
0 1 -8 9.02993 1.04911 10
0 1 -9 53.8467 2.18471 10
0 -1 9 53.4644 2.62425 9
0 1 -9 52.8489 2.76933 9
0 -1 -9 47.2133 2.86214 9
0 1 -9 46.8521 2.53911 3
0 1 9 52.7609 2.24869 3
0 1 9 51.0775 2.49733 8
0 -1 -9 47.8595 2.46954 13
0 1 9 53.9052 2.69492 13
0 1 -9 52.5437 2.82609 13
0 -1 9 50.3227 2.52325 3
0 1 -10 2502.73 73.3625 10
0 -1 10 2588.06 73.9302 9
0 -1 -10 2558.79 74.0747 9
0 1 -10 2530.34 73.9482 9
0 1 -10 2434.24 73.6253 3
0 1 10 2534.58 73.4387 3
0 1 10 2588.38 73.5177 8
0 1 10 2463.17 74.0152 9
0 1 -10 2484.22 74.0117 13
0 -1 10 2509.22 73.9981 13
0 -1 -10 2502.16 73.6719 13
0 1 10 2529.83 73.7568 13
0 -1 10 2510.02 73.7179 3
0 -1 -11 4.19562 2.00157 9
0 1 -11 2.00568 1.98802 9
0 1 11 5.52482 1.46065 3
0 -1 11 1.49915 1.67020 3
0 1 -11 2.61508 1.79210 3
0 1 11 3.15005 1.76289 9
0 -1 11 1.96105 1.69443 9
0 1 -11 3.40555 1.85159 8
0 1 -11 1.06093 1.93102 13
0 -1 -11 1.11634 1.84990 13
0 1 11 1.49230 2.08751 13
0 1 -11 1.70288 1.15883 10
0 1 -12 19.2916 2.35097 9
0 -1 -12 21.3978 2.50709 9
0 1 12 22.2375 1.88520 3
0 -1 12 16.6574 2.14337 3
0 1 -12 19.9440 2.16145 3
0 -1 12 17.6529 2.15529 9
0 1 -12 18.6223 2.25017 8
0 1 12 18.5135 2.47761 13
0 1 -12 17.1884 2.45293 13
0 -1 -12 22.4187 2.23630 13
0 1 -12 18.1557 1.58850 10
0 1 -13 10.7039 2.33148 9
0 -1 -13 5.71705 2.38230 9
0 1 -13 6.14435 2.06707 3
0 -1 13 3.61503 2.00930 3
0 1 13 8.04714 1.83307 3
0 -1 13 3.64255 1.95031 9
0 1 -13 3.64686 2.11238 8
0 1 13 2.81330 2.39334 13
0 1 -13 4.67687 2.41514 13
0 -1 -13 5.40209 2.12953 13
0 1 -13 6.44327 1.38276 10
0 -1 -14 659.152 21.2768 10
0 1 -14 701.569 21.5493 10
0 -1 14 755.980 22.5285 9
0 1 -14 752.060 22.5976 9
0 -1 -14 760.235 22.7562 9
0 1 14 758.141 21.8675 3
0 1 -14 750.516 21.9763 3
0 1 -14 706.135 21.9639 8
0 1 -14 734.380 22.5203 13
0 1 14 745.811 22.3413 13
0 -1 -14 748.542 22.1851 13
0 -1 14 762.845 22.1995 3
0 1 -15 22.0465 1.88743 10
0 -1 -15 26.4416 3.21082 9
0 1 -15 19.5325 2.93113 9
0 1 15 23.8441 2.44851 3
0 -1 15 23.8319 2.69122 3
0 1 -15 25.6533 2.61413 3
0 1 -15 22.8824 2.82975 8
0 -1 15 27.3066 2.85587 9
0 1 -15 22.8640 3.06821 13
0 1 15 25.2289 3.20273 13
0 -1 -15 21.5937 2.77078 13
0 -1 -15 22.3778 1.54347 10
0 -1 -16 43.5471 2.18176 10
0 1 -16 48.0958 2.56829 10
0 1 -16 50.9250 3.87787 9
0 -1 -16 55.3534 4.12070 9
0 1 16 52.9334 3.16591 3
0 1 -16 55.0293 3.40635 3
0 1 -16 55.3705 3.42672 8
0 -1 16 56.8409 3.49431 3
0 -1 -16 53.0192 3.58716 13
0 1 -16 51.0492 3.91047 13
0 1 16 52.4957 3.89007 13
0 -1 -17 36.8666 2.06219 10
0 1 -17 44.9333 2.45970 10
0 -1 -17 47.0769 4.07631 9
0 1 -17 43.4499 3.96541 9
0 1 -17 41.0091 3.30085 3
0 1 17 47.4639 3.15548 3
0 1 -17 45.1919 3.45645 8
0 -1 17 41.0149 3.41480 3
0 1 -17 47.7883 4.06705 13
0 1 17 51.1342 4.13923 13
0 -1 -17 45.2285 3.71660 13
0 1 -18 390.635 12.1353 10
0 -1 -18 449.720 14.0938 9
0 1 -18 463.544 13.9999 9
0 1 -18 458.205 13.0247 3
0 1 -18 433.972 12.9417 8
0 1 18 438.214 13.5516 13
0 -1 -18 447.520 13.3375 13
0 1 -18 439.546 13.7119 13
0 1 18 426.418 12.8045 3
0 -1 18 432.818 13.1858 3
0 1 19 75.2965 4.00303 3
0 -1 19 72.5103 4.34885 3
0 1 -19 64.0952 2.95994 10
0 -1 -19 75.1985 5.26507 9
0 1 -19 81.7179 5.08610 9
0 1 -19 71.9987 4.19114 3
0 -1 19 71.3551 4.65449 9
0 -1 -19 76.1402 4.60186 13
0 1 -19 73.8786 4.89706 13
0 -1 -19 75.1933 4.30106 12
0 1 20 51.0755 3.74892 3
0 -1 20 51.0729 4.15671 3
0 1 -20 34.5057 2.51352 10
0 1 -20 55.2995 4.80760 9
0 -1 -20 54.4231 4.93094 9
0 1 -20 52.8144 3.99311 3
0 -1 20 48.8068 4.46374 9
0 -1 -20 54.3731 4.18020 12
0 1 -20 49.2760 4.71585 13
0 -1 -20 40.6296 4.26575 13
0 1 -21 43.2739 2.65562 10
0 1 -21 63.4790 5.30673 9
0 -1 -21 60.9021 5.38857 9
0 1 -21 56.7922 5.01238 13
0 -1 -21 58.6543 4.78066 13
0 1 -21 66.2744 4.42779 3
0 -1 -21 57.4171 4.47371 12
0 -1 21 55.6493 4.40627 3
0 1 21 47.6948 3.96195 3
0 1 -22 293.509 10.9760 9
0 -1 -22 298.991 10.9520 9
0 -1 22 277.898 9.81701 3
0 1 22 276.915 9.39977 3
0 1 -22 313.179 9.78344 3
0 -1 -22 296.269 10.2823 13
0 1 -22 292.418 10.5887 13
0 1 -22 307.521 10.5649 12
0 -1 -22 292.927 9.60824 12
0 1 -23 9.32217 4.80469 9
0 -1 -23 3.59905 4.57522 9
0 -1 -23 6.73001 4.11365 12
0 1 -23 5.43733 5.13415 12
0 1 -23 8.83213 4.91996 13
0 -1 -23 2.77785 4.37091 13
0 1 -23 4.38763 4.05867 3
0 -1 23 1.85826 3.87271 3
0 1 23 6.99317 3.57049 3
0 1 -24 43.8694 5.85024 9
0 -1 -24 49.2838 5.80362 9
0 -1 -24 39.3285 5.31339 13
0 1 -24 39.7578 5.65895 13
0 1 24 37.6343 4.23245 3
0 1 -24 49.7158 6.05350 12
0 -1 -24 46.0810 4.81512 12
0 1 25 36.0831 4.31205 3
0 -1 -25 37.0409 5.89541 9
0 -1 -25 39.6310 5.55721 13
0 1 -25 25.9191 5.59737 13
0 1 -25 36.8302 5.73304 5
0 -1 -25 43.2248 4.88206 12
0 1 -25 42.9257 6.13758 12
0 -1 -26 210.146 9.55677 13
0 1 -26 186.285 9.72574 13
0 1 -26 206.709 9.97183 5
0 -1 -26 220.559 10.6615 9
0 1 -26 241.003 10.3395 12
0 1 -27 44.6537 6.43200 13
0 -1 -27 53.5288 7.56956 11
0 -1 -27 49.0191 6.15342 5
0 1 -27 60.5025 6.57622 5
0 -1 -27 58.3141 6.26244 13
0 1 -28 30.5071 6.44206 13
0 -1 -28 25.1800 7.53791 11
0 -1 -28 27.7892 6.11954 13
0 1 -29 18.4745 6.30628 13
0 -1 -29 6.59302 7.84464 11
0 -1 -29 17.4877 6.05046 13
0 1 -30 91.1987 8.01268 13
0 -1 -30 87.2472 7.60791 13
0 -1 -30 92.7542 9.81401 11
0 -1 -31 21.6651 6.77442 13
0 1 -31 30.6996 7.10770 13
0 1 -31 12.9513 9.12576 11
0 -1 -31 13.4746 8.82466 11
0 -2 0 926.000 26.8064 11
0 2 0 917.166 26.8413 4
0 -2 0 906.108 26.9735 5
0 -2 1 214.201 7.03507 5
0 2 -1 239.464 6.80360 11
0 2 -1 213.243 6.99737 1
0 -2 -2 0.54329 0.86519 10
0 2 -2 1.07484 0.67809 1
0 -2 -2 0.66152 0.82939 1
0 2 2 1.29363 0.71274 1
0 2 -2 2.14461 0.77619 11
0 2 -2-0.03607 0.74830 10
0 -2 -3 110.427 3.58707 10
0 -2 3 102.991 3.73492 3
0 2 -3 103.695 3.77384 3
0 2 3 116.042 3.88543 11
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15 -4 -6 19.7342 10.6111 12
-15 4 6-3.96399 7.05576 10
-15 4 6-5.56315 7.75249 3
-15 -4 6 3.03113 7.78778 3
-15 -4 5 57.5075 8.87936 9
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-15 -4 5 67.7032 8.79921 3
-15 4 5 85.7400 8.91019 3
15 -4 -5 79.8843 11.5745 12
-15 4 5 79.0146 8.48700 10
-15 -4 4-6.86050 7.54869 9
-15 4 4 11.3181 6.38536 9
-15 -4 4 1.04468 7.36274 3
-15 4 4-6.96660 7.37452 3
15 -4 -4 7.11307 10.4274 12
-15 4 4-2.60613 7.01559 10
15 4 -3 43.4200 8.22955 4
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-15 -4 3 72.4625 8.17520 3
15 -4 -3 61.6477 11.4163 12
-15 4 3 78.5476 8.59067 3
15 4 -2 9.49873 7.49380 4
-15 4 2-12.1214 7.22136 10
-15 -4 2 11.2933 7.51625 9
-15 4 2 5.39722 6.00292 9
-15 -4 2 2.47362 7.14229 3
15 -4 -2 17.3509 10.7812 12
-15 4 2 5.04753 7.44079 3
15 4 -1 63.3907 8.49654 4
-15 4 1 71.6912 8.42687 10
-15 -4 1 86.6715 8.94990 9
-15 4 1 62.3949 7.04561 9
-15 -4 1 57.7585 8.01899 3
15 -4 -1 62.0256 11.5317 12
-15 4 1 86.7196 8.62008 3
15 4 0 16.7737 7.89834 4
15 -4 0 8.91301 6.63670 4
-15 4 0-3.31267 7.08454 10
-15 -4 0-3.85701 7.22423 9
-15 4 0 8.26688 5.95806 9
-15 -4 0 16.1362 7.17900 3
15 4 0 15.1912 10.8065 12
15 -4 0 3.41647 10.6767 12
-15 4 0 2.96292 7.55073 3
-15 4 -1 86.7474 7.54438 9
-15 -4 -1 108.567 9.55565 9
15 -4 1 117.484 8.41459 4
15 4 1 108.728 9.54865 4
-15 4 -1 132.428 9.54199 3
-15 -4 -1 124.142 8.92771 3
15 4 1 115.260 12.0723 12
-15 4 -1 89.9538 9.29564 10
-15 4 -2-5.55675 7.36351 10
-15 -4 -2 3.73415 7.27146 9
-15 -4 -2-0.44089 6.77992 3
15 4 2 5.46538 9.98754 12
-15 4 -2 1.92704 7.49747 3
15 4 2 9.85531 7.90367 4
15 -4 2 13.8590 6.57579 4
15 4 3 60.6461 8.59785 4
-15 -4 -3 61.7177 7.47198 3
15 4 3 78.0407 10.7351 12
-15 4 -3 50.0552 8.25107 10
-15 4 -3 63.8848 8.38324 3
15 -4 4 24.7389 6.84045 4
15 4 4 6.59833 7.83266 4
-15 -4 -4 5.59188 6.60467 3
-15 4 -4-5.38938 7.43143 10
-15 4 -4-2.35162 7.47808 3
15 4 4 17.2814 9.97561 12
15 -4 5 87.8329 8.19791 4
15 4 5 75.9552 9.43611 4
15 -4 5 92.4808 12.6612 12
-15 -4 -5 84.0645 7.85278 3
-15 4 -5 77.6702 8.57548 3
15 4 5 89.5018 11.3098 12
15 4 6 8.66378 8.16964 4
15 -4 6 2.35829 10.7241 12
-15 -4 -6 8.67404 6.48409 3
15 4 6 22.2366 10.1831 12
-15 4 -6-2.24282 7.37046 3
15 -4 7 56.5555 12.0326 12
15 4 7 41.7602 10.6201 12
-15 4 -7 68.1615 8.18265 3
15 4 7 73.9003 9.40355 4
15 -4 7 55.3548 8.03421 4
15 4 8 30.1822 9.22770 4
15 -4 8 21.8298 7.55585 4
-15 4 -8 11.7958 8.08962 10
15 -4 8 3.57979 11.0992 12
15 4 8 11.7391 10.1873 12
-15 4 -8 11.5447 7.25759 3
-15 5 9 53.9269 8.16582 10
-15 -5 9 59.9200 9.44756 9
-15 5 9 73.0513 8.38733 9
-15 -5 9 69.0380 9.56458 3
-15 5 9 41.4400 9.06659 3
15 -5 -9 52.9487 11.5209 12
15 5 -9 47.2797 8.88122 4
-15 5 8 13.0630 7.66599 10
-15 -5 8 39.9485 8.78197 9
-15 5 8 22.8886 7.61629 9
-15 5 8 47.6964 8.82119 3
-15 -5 8 55.0759 8.92227 3
15 -5 -8 62.6517 11.8285 12
15 5 -8 31.1667 8.34984 4
-15 -5 7 67.7050 9.36428 9
-15 5 7 45.0953 7.87561 9
-15 5 7 71.4816 9.12750 3
-15 -5 7 66.7762 9.25052 3
15 -5 -7 78.5865 12.0245 12
-15 5 7 65.9934 8.47126 10
-15 5 6 10.2499 7.24061 10
-15 -5 6 6.60703 8.08081 9
-15 5 6 5.75049 6.64274 9
-15 -5 6-1.69943 8.00796 3
15 -5 -6 14.8898 10.9249 12
-15 5 6 16.1818 8.32372 3
-15 5 5 36.9191 7.67880 10
-15 -5 5 50.3959 8.60081 9
-15 5 5 32.5206 7.17117 9
-15 -5 5 50.9099 8.36959 3
15 -5 -5 54.1245 11.3763 12
-15 5 5 38.7260 8.63612 3
-15 5 4 33.7360 7.89173 10
-15 -5 4 40.8044 8.22216 9
-15 5 4 50.7101 7.15886 9
-15 -5 4 33.2292 8.23598 3
-15 5 4 37.3448 8.55190 3
-15 5 3 27.8286 7.63427 10
-15 -5 3 35.2935 8.07307 9
-15 5 3 29.2812 6.41384 9
-15 -5 3 39.3971 8.04063 3
15 -5 -3 35.6051 10.8990 12
-15 5 3 23.7099 8.04386 3
-15 5 2 7.03072 7.33779 10
-15 -5 2 0.34890 7.59791 9
-15 5 2 8.47011 6.01767 9
-15 -5 2 4.06169 7.21868 3
15 -5 -2-3.49811 10.6157 12
-15 5 2 13.7276 8.27204 3
15 5 -1 45.7604 8.51095 4
-15 5 1 45.0365 8.04656 10
-15 -5 1 49.2945 8.43375 9
-15 5 1 52.1690 6.67895 9
-15 -5 1 42.9482 7.89257 3
15 -5 -1 69.5202 11.7191 12
-15 5 1 59.0884 8.81068 3
15 5 0 33.1499 8.27921 4
15 -5 0 20.8198 6.70376 4
-15 -5 0 33.6627 7.55171 3
15 -5 0 64.0205 11.5154 12
-15 5 0 27.7748 7.74589 10
-15 5 0 50.7311 8.63194 3
15 5 1 29.9140 8.45209 4
15 -5 1 32.9138 7.00014 4
-15 -5 -1 20.5320 7.44656 3
15 -5 1 38.3403 11.3015 12
-15 5 -1 47.3357 8.18174 10
-15 5 -1 54.1774 8.47426 3
-15 -5 -2 15.4004 7.00636 3
-15 5 -2 1.59702 7.54179 10
15 5 2 2.65238 8.12588 4
15 -5 2 6.50893 6.59130 4
15 5 2 19.7783 10.3381 12
-15 -5 -3 62.8619 7.60415 3
-15 5 -3 56.9428 8.70424 10
15 5 3 46.1262 9.02225 4
15 5 3 68.5003 11.2762 12
-15 5 -4 35.0682 7.96986 10
15 5 4 41.9274 10.9610 12
15 5 4 20.5553 8.69191 4
15 5 5 47.9227 10.6119 12
15 -5 5 31.6754 7.02997 4
15 5 5 29.9947 9.04857 4
-15 -5 -5 36.2462 7.04754 3
15 -5 6-6.49834 11.5968 12
15 -5 6 6.23816 6.79387 4
15 5 6-2.93879 8.56023 4
15 5 6-4.90704 10.1435 12
15 -5 7 61.9834 12.1339 12
15 5 7 47.4519 10.7027 12
15 5 7 38.8910 9.41743 4
15 -5 7 44.9091 7.54276 4
15 6 -7 23.8150 8.51738 4
-15 6 7 23.6669 7.90160 10
-15 -6 7 16.5707 8.73652 9
-15 6 7 21.0215 7.30437 9
15 6 -7 32.8106 9.54797 8
-15 -6 7 24.9981 8.82327 3
15 -6 -7 37.7396 11.8966 12
-15 6 7 32.0046 9.04685 3
15 6 -6 92.4750 9.68389 4
-15 6 6 88.6972 9.27438 10
-15 -6 6 97.2161 10.4371 9
-15 6 6 87.4360 8.55173 9
15 6 -6 86.5804 10.3035 8
-15 -6 6 105.338 9.98901 3
-15 6 6 108.645 10.2825 3
15 -6 -6 122.118 13.2346 12
-15 6 5 19.7084 7.68569 10
-15 -6 5 24.4991 8.57810 9
-15 6 5 0.77374 6.69335 9
15 6 -5 32.8609 8.99561 8
-15 -6 5 13.8475 8.13516 3
-15 6 5 4.04403 8.62608 3
15 -6 -5 20.4818 11.1564 12
-15 6 4 6.83421 7.34258 10
-15 -6 4 8.95893 7.98451 9
-15 6 4-0.98792 6.42750 9
15 6 -4 8.96813 8.73854 8
-15 -6 4 9.08532 7.78928 3
-15 6 4-6.26382 8.61619 3
15 -6 -4 5.15605 10.9232 12
-15 6 3 26.1121 7.77068 10
-15 -6 3 35.8779 8.37744 9
-15 -6 3 0.53641 7.75566 3
-15 6 3 9.33173 8.46399 3
15 -6 -3 13.1803 11.4264 12
-15 6 3 20.7993 6.59581 9
15 6 -3 13.9044 8.48224 8
15 6 -2 97.9172 9.52221 8
-15 6 2 71.4118 7.54782 9
-15 -6 2 107.545 9.39229 3
-15 6 2 104.536 9.82523 3
-15 6 2 86.1901 9.05368 10
15 -6 -2 70.8093 12.2979 12
-15 -6 1 17.3081 7.49300 3
-15 6 1 10.8821 7.39932 10
15 -6 -1 4.86254 11.4040 12
15 6 -1 25.4685 8.40746 8
15 -6 0 11.2812 6.51221 4
-15 -6 0 6.42125 7.43786 3
-15 6 0-2.91490 7.23147 10
15 -6 0-17.1144 12.0614 12
15 6 0-0.21432 7.95557 8
-15 6 -1 4.24110 7.49416 10
15 -6 1 5.73731 11.6002 12
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15 6 1 12.5553 8.52127 4
15 -6 1 20.2304 6.57767 4
-15 6 -2 107.931 10.0570 10
-15 -6 -2 121.428 9.25760 3
15 -6 2 123.599 13.3863 12
15 -6 2 120.162 8.30461 4
15 6 2 100.595 10.1875 4
15 -6 3 26.4484 6.78920 4
15 6 3 30.6549 8.81704 4
15 6 3 23.2152 10.9982 12
-15 -6 -3 30.0254 7.44021 3
-15 6 -3 21.7198 8.35197 10
15 -6 4 8.22168 6.47066 4
15 6 4 5.23106 8.67949 4
15 6 4 20.7386 10.6271 12
-15 -6 -4 2.62289 6.88481 3
-15 6 -4 16.5810 7.87637 10
-15 6 -5 31.8978 8.44001 10
15 6 5 49.4088 10.9309 12
15 -6 5 32.2023 7.03726 4
15 6 5 29.2824 9.24132 4
-15 -7 3 11.5824 7.78232 3
-15 7 3-1.95968 7.85984 10
15 7 -3-11.7353 8.97309 8
15 -7 -3-15.6900 13.2474 12
-15 -7 2 7.80236 7.87295 3
-15 7 2 14.5356 7.63199 10
15 7 -2 0.47275 8.41217 8
15 -7 -2 6.65374 11.6322 12
-15 -7 1-3.40195 7.93590 3
-15 7 1 6.98684 7.60325 10
15 -7 -1-9.20815 11.7822 12
15 7 -1 10.5546 8.64068 8
-15 -7 0 152.377 10.5010 3
-15 7 0 144.041 11.1071 10
15 7 0 163.496 10.8014 8
15 -7 0 159.970 14.7424 12
-15 7 -1 10.8854 8.09591 10
15 -7 1 19.8291 6.51937 4
-15 -7 -1 14.8364 7.58097 3
15 -7 1 16.9186 11.9671 12
15 7 1 9.63374 8.20872 8
-16 0 5 16.3286 8.18778 3
16 0 -5-3.78181 11.1367 12
-16 0 5 10.3635 7.55728 9
-16 0 4 170.686 11.0541 3
16 0 -4 161.765 10.6792 4
-16 0 4 163.047 10.9178 9
-16 0 3 2.76924 7.69060 3
16 0 -3 14.3413 7.84859 4
-16 0 3-3.24449 7.28980 9
-16 0 2 14.5295 7.85071 3
16 0 -2 24.5334 7.87007 4
-16 0 2 40.7826 7.78938 9
-16 0 1-8.18673 7.63835 3
-16 0 1 5.51026 6.93765 9
-16 0 0 228.529 11.7277 3
16 0 0 200.646 11.6800 4
-16 0 0 215.747 11.5004 9
16 0 1 16.1899 7.89852 4
-16 0 -1 14.8485 7.41242 3
16 0 1 17.1640 10.8971 12
-16 0 -1 3.58256 6.75558 9
16 0 2 40.1188 8.02927 4
-16 0 -2 50.3037 7.67428 3
16 0 2 26.2151 10.7039 12
-16 0 -2 38.1408 7.02071 9
16 0 3 9.97469 7.92638 4
-16 0 -3 7.57594 7.11867 3
16 0 3-0.36343 10.8893 12
-16 1 5 2.90126 8.03818 3
-16 -1 5 15.6544 8.23950 3
16 -1 -5 14.0114 11.6442 12
-16 1 5 12.4367 7.43894 9
-16 -1 5 9.75086 7.83280 9
16 1 -4 7.88898 7.87476 4
-16 1 4 25.2593 7.93181 3
-16 -1 4 16.3443 7.82199 3
16 -1 -4-2.26080 11.1289 12
-16 1 4 36.0184 7.62689 9
-16 -1 4 10.1351 7.44876 9
16 1 -3 15.6423 7.72408 4
16 -1 -3 9.94515 7.57735 4
-16 1 3 15.1815 7.82389 3
-16 -1 3 4.56410 7.76558 3
16 -1 -3 13.8883 11.5504 12
-16 1 3 3.67669 6.98014 9
-16 -1 3 3.07923 7.57415 9
-16 -1 2 141.107 10.0331 3
-16 1 2 148.559 10.1791 3
16 1 -2 136.397 10.0914 4
16 -1 -2 152.065 9.89967 4
-16 -1 2 131.506 10.1018 9
-16 1 2 121.230 9.50245 9
-16 1 1 34.6059 7.86269 3
-16 -1 1 15.1596 7.62900 3
16 1 -1 34.0503 8.05390 4
16 -1 -1 38.3375 7.76810 4
-16 1 1 27.5428 7.15798 9
16 1 0 5.64731 7.81778 4
16 -1 0 31.5172 7.64316 4
-16 1 0 1.89435 7.52744 3
-16 -1 0 17.8251 7.48242 3
16 1 0 45.5598 11.1378 12
-16 1 0 19.3571 6.74542 9
-16 -1 0 28.3252 7.39913 9
16 1 1 4.95743 7.72310 4
16 -1 1 7.93957 7.41253 4
-16 1 -1-0.23136 7.35953 3
-16 -1 -1-3.65476 7.36478 3
16 1 1 22.0733 11.0452 12
-16 1 -1 6.02444 6.36382 9
-16 -1 -1 16.8384 7.14707 9
16 -1 2 118.968 9.53211 4
16 1 2 117.255 9.69022 4
-16 -1 -2 134.124 9.37022 3
-16 1 -2 125.332 9.26182 3
16 1 2 119.105 12.6471 12
16 -1 2 132.928 12.8182 12
-16 -1 -2 108.232 8.98667 9
-16 1 -3 5.70580 7.14634 3
-16 -1 -3 8.62943 7.02548 3
16 1 3 0.71709 10.6645 12
-16 -1 -3 7.59747 6.76304 9
-16 2 4 74.6134 8.95879 3
-16 -2 4 92.1323 9.09811 3
16 -2 -4 76.8272 12.6428 12
-16 2 4 55.7544 8.21067 9
-16 -2 4 49.5091 8.59255 9
16 -2 -3 51.1377 8.20277 4
16 2 -3 37.2097 8.55718 4
-16 2 3 60.8602 8.80760 3
-16 -2 3 78.1366 8.70492 3
16 -2 -3 61.4822 11.8375 12
-16 2 3 51.3281 7.79275 9
-16 -2 3 60.1717 8.35698 9
16 2 -2 30.2891 8.21801 4
16 -2 -2 30.4828 7.53717 4
-16 2 2 31.7375 7.82551 3
-16 -2 2 25.7216 7.81687 3
16 -2 -2 24.6282 11.3051 12
-16 2 2 13.2290 6.87202 9
-16 -2 2 27.4832 7.90612 9
16 2 -1 16.4929 8.03815 4
16 -2 -1 17.6568 7.42454 4
-16 2 1 11.7790 7.64718 3
-16 -2 1 11.9278 7.44573 3
16 2 -1 36.4451 11.1057 12
-16 -2 1 6.69450 7.24452 9
-16 2 1-2.48384 6.65682 9
16 2 0 80.9763 9.19106 4
16 -2 0 72.9372 8.46602 4
-16 2 0 71.0084 8.60672 3
-16 -2 0 91.2161 8.56062 3
16 2 0 88.9993 12.2241 12
-16 -2 0 60.2016 8.46405 9
-16 2 0 64.9768 7.67927 9
16 2 1 23.9942 8.29344 4
16 -2 1 35.1988 7.92280 4
-16 -2 -1 18.1880 7.42897 9
16 2 1 20.2297 11.1144 12
-16 -2 -1 35.9316 7.54108 3
-16 2 -1 16.4386 7.71552 3
-16 -2 -2 6.18261 7.03755 9
-16 -2 -2 4.47630 7.25834 3
-16 2 -2 15.6256 7.40413 3
16 2 2 2.14889 11.0525 12
0 0 0 0.00 0.00 0
TITL 99728 in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 0.71073 12.128119 14.439915 23.705696 90.0000 92.0164 90.0000
ZERR 5.00 0.000213 0.000208 0.000323 0.0000 0.0014 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H B N F P Ir
UNIT 185.00 290.00 5.00 15.00 20.00 5.00 5.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 60742
_shelx_res_file
;
TITL 99728.res in P2(1)/c
99728.res
created by SHELXL-2018/3 at 10:39:52 on 11-Mar-2025
CELL 0.71073 12.1281 14.4399 23.7057 90 92.016 90
ZERR 4 0.0002 0.0002 0.0003 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H B Cl F Ir N P
UNIT 154 244 4 12 16 4 12 4
EQIV $1 1-X,0.5+Y,0.5-Z
EQIV $2 +X,0.5-Y,0.5+Z
SIMU 0.002 0.004 2 Cl1 > C38*
DANG 2.21 0.01 F3* F1* F1* F2* F3* F2* F4* F2* F4* F1* F4* F3* F3 F4 F4 F1 =
F2 F4
DFIX 1.33 0.01 F3* B1 F1* B1 F2* B1 F1 B1 F1* B1 F3* B1 F3 B1 F2* B1 F4* B1 =
F4 B1 F2 B1
SIMU 0.005 0.01 2 C30 > C34 C36 > C37*
DFIX 1.54 0.01 C32 C33 C32 C33* C36* C37* C36 C37 C37 C30 C37* C30* C35 C36 =
C35 C36* C33 C34 C33* C34
DFIX 1.37 0.01 C34 C35 C30 C31 C30* C31
SIMU 0.002 0.004 2 Cl3 Cl4 C39
SIMU 0.005 0.01 2 F1 > B1
L.S. 4
PLAN 12
TEMP -173
CONF
HTAB C2 F2_$1
HTAB C7 F3_$2
HTAB C8 F4_$2
HTAB C13 F1*
HTAB C22 F2*_$2
HTAB C23 F3_$2
HTAB C24 N3
HTAB C29 N1
HTAB C33* F3*_$2
HTAB C38 F1
HTAB C38* F3*
WPDB -2
fmap 2
acta
MORE -1
BOND $H
REM
REM
REM
WGHT 0.026300 17.421200
FVAR 0.13808
IR1 6 0.215809 0.316464 0.376514 11.00000 0.01694 0.01633 =
0.01429 -0.00031 0.00145 0.00267
P1 8 0.339376 0.189891 0.386797 11.00000 0.01680 0.01386 =
0.01435 -0.00012 0.00262 0.00061
N1 7 0.321551 0.401427 0.271190 11.00000 0.03248 0.01834 =
0.01745 0.00196 0.00240 0.00099
N2 7 0.403527 0.460494 0.254365 11.00000 0.04171 0.02436 =
0.02452 0.00521 0.00726 -0.00498
N3 7 0.403037 0.446595 0.346700 11.00000 0.02491 0.01827 =
0.01992 0.00068 0.00078 -0.00121
C1 1 0.319301 0.389863 0.327715 11.00000 0.02381 0.01716 =
0.01662 0.00035 0.00123 0.00682
C2 1 0.450946 0.486655 0.301566 11.00000 0.03826 0.02145 =
0.02881 0.00473 0.00888 -0.00299
AFIX 43
H2 2 0.511401 0.528432 0.304371 11.00000 -1.20000
AFIX 0
C3 1 0.253339 0.356880 0.227017 11.00000 0.04761 0.03120 =
0.01545 -0.00274 -0.00362 -0.00232
AFIX 23
H3A 2 0.200399 0.314360 0.244518 11.00000 -1.20000
H3B 2 0.300865 0.319735 0.202541 11.00000 -1.20000
AFIX 0
C4 1 0.190361 0.428071 0.191348 11.00000 0.05962 0.04884 =
0.02231 0.00660 -0.01169 0.00345
AFIX 137
H4A 2 0.148177 0.396546 0.161007 11.00000 -1.50000
H4B 2 0.242559 0.471392 0.174957 11.00000 -1.50000
H4C 2 0.139734 0.462180 0.215080 11.00000 -1.50000
AFIX 0
C5 1 0.435565 0.462341 0.406066 11.00000 0.02998 0.02141 =
0.02073 -0.00109 -0.00512 0.00196
AFIX 23
H5A 2 0.514643 0.479434 0.408434 11.00000 -1.20000
H5B 2 0.427068 0.403652 0.427060 11.00000 -1.20000
AFIX 0
C6 1 0.370263 0.536700 0.434384 11.00000 0.02260 0.02018 =
0.02037 -0.00287 -0.00295 -0.00493
C7 1 0.343249 0.524968 0.490377 11.00000 0.02996 0.02920 =
0.02407 0.00188 -0.00377 -0.00338
AFIX 43
H7 2 0.362911 0.469157 0.509416 11.00000 -1.20000
AFIX 0
C8 1 0.287810 0.593865 0.518896 11.00000 0.03135 0.04537 =
0.02442 -0.00296 0.00288 0.00007
AFIX 43
H8 2 0.270769 0.585469 0.557370 11.00000 -1.20000
AFIX 0
C9 1 0.257710 0.674112 0.491351 11.00000 0.03009 0.03547 =
0.04011 -0.01185 0.00672 0.00044
AFIX 43
H9 2 0.219403 0.721144 0.510702 11.00000 -1.20000
AFIX 0
C10 1 0.283218 0.686500 0.435307 11.00000 0.03714 0.02085 =
0.04299 0.00425 0.00590 0.00188
AFIX 43
H10 2 0.262083 0.741927 0.416237 11.00000 -1.20000
AFIX 0
C11 1 0.339245 0.618466 0.407181 11.00000 0.03912 0.02533 =
0.02574 0.00399 0.00651 0.00083
AFIX 43
H11 2 0.356820 0.627562 0.368838 11.00000 -1.20000
AFIX 0
C12 1 0.277395 0.084895 0.354186 11.00000 0.02283 0.01525 =
0.01811 -0.00142 0.00134 0.00078
AFIX 13
H12 2 0.218136 0.066590 0.380270 11.00000 -1.20000
AFIX 0
C13 1 0.216715 0.100258 0.297440 11.00000 0.02840 0.01813 =
0.02209 -0.00189 -0.00242 -0.00214
AFIX 23
H13A 2 0.270665 0.113072 0.268042 11.00000 -1.20000
H13B 2 0.167113 0.154444 0.299931 11.00000 -1.20000
AFIX 0
C14 1 0.149141 0.013839 0.281330 11.00000 0.03899 0.02725 =
0.03101 -0.00583 -0.00923 -0.00707
AFIX 23
H14A 2 0.090559 0.004919 0.308866 11.00000 -1.20000
H14B 2 0.113123 0.022984 0.243615 11.00000 -1.20000
AFIX 0
C15 1 0.221527 -0.072323 0.280340 11.00000 0.05346 0.02091 =
0.03317 -0.00962 -0.00178 -0.00699
AFIX 23
H15A 2 0.174738 -0.127276 0.272340 11.00000 -1.20000
H15B 2 0.274383 -0.066538 0.249648 11.00000 -1.20000
AFIX 0
C16 1 0.284963 -0.086091 0.336297 11.00000 0.04122 0.01471 =
0.03123 -0.00273 0.00769 -0.00155
AFIX 23
H16A 2 0.334453 -0.140276 0.333393 11.00000 -1.20000
H16B 2 0.232324 -0.099012 0.366297 11.00000 -1.20000
AFIX 0
C17 1 0.353197 -0.000628 0.352298 11.00000 0.02658 0.01471 =
0.02395 0.00060 0.00349 0.00033
AFIX 23
H17A 2 0.410576 0.009290 0.324230 11.00000 -1.20000
H17B 2 0.390423 -0.010042 0.389696 11.00000 -1.20000
AFIX 0
C18 1 0.379828 0.147908 0.458865 11.00000 0.02378 0.01950 =
0.01576 0.00215 -0.00114 0.00075
AFIX 13
H18 2 0.444398 0.106044 0.453760 11.00000 -1.20000
AFIX 0
C19 1 0.294064 0.089132 0.488988 11.00000 0.03430 0.02265 =
0.02094 0.00640 -0.00406 -0.00065
AFIX 23
H19A 2 0.228003 0.127233 0.495834 11.00000 -1.20000
H19B 2 0.271095 0.036429 0.464584 11.00000 -1.20000
AFIX 0
C20 1 0.342008 0.052474 0.545282 11.00000 0.03946 0.02967 =
0.02408 0.01060 0.00071 0.00614
AFIX 23
H20A 2 0.284462 0.017373 0.564769 11.00000 -1.20000
H20B 2 0.403590 0.009561 0.538060 11.00000 -1.20000
AFIX 0
C21 1 0.383691 0.130973 0.583137 11.00000 0.03950 0.04146 =
0.01799 0.00450 -0.00008 0.00969
AFIX 23
H21A 2 0.417146 0.104896 0.618368 11.00000 -1.20000
H21B 2 0.320824 0.170566 0.593374 11.00000 -1.20000
AFIX 0
C22 1 0.468901 0.189559 0.553796 11.00000 0.03195 0.03793 =
0.02348 -0.00438 -0.00632 0.00254
AFIX 23
H22A 2 0.535277 0.151610 0.547376 11.00000 -1.20000
H22B 2 0.491169 0.242113 0.578480 11.00000 -1.20000
AFIX 0
C23 1 0.423018 0.226932 0.497038 11.00000 0.02627 0.02813 =
0.02023 -0.00132 -0.00220 0.00033
AFIX 23
H23A 2 0.481883 0.260833 0.477804 11.00000 -1.20000
H23B 2 0.362329 0.270966 0.503804 11.00000 -1.20000
AFIX 0
C24 1 0.475432 0.212446 0.355285 11.00000 0.01797 0.01559 =
0.03270 -0.00063 0.00887 -0.00163
AFIX 13
H24 2 0.491806 0.279085 0.363436 11.00000 -1.20000
AFIX 0
C25 1 0.577676 0.158754 0.378251 11.00000 0.01711 0.02467 =
0.05184 -0.00473 0.00444 -0.00014
AFIX 23
H25A 2 0.583308 0.164329 0.419876 11.00000 -1.20000
H25B 2 0.569971 0.092312 0.368593 11.00000 -1.20000
AFIX 0
C26 1 0.681854 0.197589 0.352679 11.00000 0.02213 0.03154 =
0.09032 -0.01486 0.01730 -0.00696
AFIX 23
H26A 2 0.693091 0.262094 0.365811 11.00000 -1.20000
H26B 2 0.746241 0.160650 0.366248 11.00000 -1.20000
AFIX 0
C27 1 0.675962 0.196293 0.288815 11.00000 0.03938 0.02943 =
0.09449 -0.01186 0.04378 -0.01034
AFIX 23
H27A 2 0.742022 0.227405 0.274380 11.00000 -1.20000
H27B 2 0.676260 0.131309 0.275510 11.00000 -1.20000
AFIX 0
C28 1 0.573461 0.244315 0.265394 11.00000 0.05658 0.02490 =
0.05468 -0.00153 0.03649 -0.00697
AFIX 23
H28A 2 0.568697 0.236604 0.223883 11.00000 -1.20000
H28B 2 0.578451 0.311400 0.273714 11.00000 -1.20000
AFIX 0
C29 1 0.469736 0.204876 0.290896 11.00000 0.03577 0.02083 =
0.02903 0.00009 0.01748 -0.00020
AFIX 23
H29A 2 0.461360 0.139050 0.279883 11.00000 -1.20000
H29B 2 0.404337 0.239018 0.275810 11.00000 -1.20000
AFIX 0
PART 1
C30 1 0.063500 0.383390 0.341728 10.50000 0.02286 0.03622 =
0.03188 0.00232 0.00251 0.00992
AFIX 13
H30 2 0.069812 0.405199 0.301934 10.50000 -1.20000
AFIX 0
PART 2
C30* 1 0.085224 0.394129 0.335316 10.50000 0.02301 0.03756 =
0.03173 0.00317 0.00465 0.00729
AFIX 13
H30* 2 0.105282 0.423606 0.298908 10.50000 -1.20000
AFIX 0
PART 0
C31 1 0.115207 0.443282 0.382107 11.00000 0.02515 0.02319 =
0.03834 0.00637 0.00564 0.00503
PART 2
AFIX 13
H31A 2 0.158498 0.499667 0.372402 10.50000 -1.20000
AFIX 13
PART 1
H31 2 0.148745 0.500774 0.366617 10.50000 -1.20000
AFIX 0
PART 0
C32 1 0.062800 0.453517 0.438056 11.00000 0.03058 0.03177 =
0.03972 -0.00804 0.00545 0.00953
PART 1
AFIX 23
H32A 2 0.104181 0.501268 0.460024 10.50000 -1.20000
H32B 2 -0.013164 0.477086 0.431268 10.50000 -1.20000
AFIX 23
PART 2
H32C 2 -0.018327 0.453879 0.431754 10.50000 -1.20000
H32D 2 0.084311 0.514332 0.454281 10.50000 -1.20000
AFIX 0
PART 1
C33 1 0.056805 0.368056 0.473632 10.50000 0.03107 0.03117 =
0.03365 -0.00607 0.01452 0.00000
AFIX 23
H33A 2 -0.020982 0.347405 0.474243 10.50000 -1.20000
H33B 2 0.080735 0.383742 0.512832 10.50000 -1.20000
AFIX 0
PART 2
C33* 1 0.093204 0.377398 0.481718 10.50000 0.02635 0.02940 =
0.03306 -0.00436 0.01362 -0.00125
AFIX 23
H33C 2 0.154532 0.399535 0.506885 10.50000 -1.20000
H33D 2 0.028942 0.365115 0.505229 10.50000 -1.20000
AFIX 0
PART 0
C34 1 0.127504 0.287839 0.453182 11.00000 0.02741 0.02659 =
0.02694 0.00596 0.01275 0.00189
PART 1
AFIX 13
H34 2 0.170413 0.253616 0.483341 10.50000 -1.20000
AFIX 13
PART 2
H34A 2 0.173816 0.249171 0.479784 10.50000 -1.20000
AFIX 0
PART 0
C35 1 0.081626 0.234267 0.411086 11.00000 0.01908 0.03775 =
0.04010 -0.00334 0.01169 -0.00838
PART 2
AFIX 13
H35A 2 0.091276 0.165607 0.413710 10.50000 -1.20000
AFIX 13
PART 1
H35 2 0.108320 0.169255 0.416568 10.50000 -1.20000
AFIX 0
C36 1 -0.025081 0.231613 0.377375 10.50000 0.02488 0.04459 =
0.04330 -0.00665 -0.00115 -0.00486
AFIX 23
H36A 2 -0.086799 0.216732 0.402073 10.50000 -1.20000
H36B 2 -0.022148 0.183813 0.347527 10.50000 -1.20000
AFIX 0
PART 2
C36* 1 -0.029612 0.272736 0.384345 10.50000 0.02173 0.03662 =
0.04312 -0.00834 -0.00129 -0.00672
AFIX 23
H36C 2 -0.077302 0.219499 0.373593 10.50000 -1.20000
H36D 2 -0.067682 0.308199 0.413636 10.50000 -1.20000
AFIX 0
PART 1
C37 1 -0.041443 0.326781 0.351251 10.50000 0.02193 0.04121 =
0.03753 -0.00461 -0.00469 0.00054
AFIX 23
H37A 2 -0.089526 0.363200 0.375832 10.50000 -1.20000
H37B 2 -0.081411 0.319148 0.314410 10.50000 -1.20000
AFIX 0
PART 2
C37* 1 -0.018606 0.335734 0.331846 10.50000 0.02248 0.04090 =
0.03627 -0.00421 -0.00018 0.00203
AFIX 23
H37C 2 -0.017682 0.296655 0.297552 10.50000 -1.20000
H37D 2 -0.083694 0.376985 0.328391 10.50000 -1.20000
AFIX 0
PART 1
CL1 4 -0.091441 0.164951 0.200496 10.70000 0.07489 0.08952 =
0.11035 -0.05852 0.01461 0.01338
CL2 4 -0.015071 0.283643 0.110332 10.70000 0.05679 0.05723 =
0.14892 -0.02198 0.00331 -0.01516
C38 1 -0.020156 0.172679 0.137789 10.70000 0.06419 0.07216 =
0.13077 -0.04376 0.01438 -0.00212
AFIX 23
H38A 2 0.056181 0.150162 0.144868 10.70000 -1.20000
H38B 2 -0.056037 0.131354 0.109325 10.70000 -1.20000
AFIX 0
PART 2
CL1* 4 -0.014616 0.300797 0.081143 10.30000 0.05735 0.07211 =
0.12765 -0.04718 0.00981 -0.01463
CL2* 4 -0.049574 0.215199 0.193086 10.30000 0.06908 0.08293 =
0.12888 -0.05005 0.02163 0.00272
C38* 1 -0.018809 0.191914 0.123225 10.30000 0.06274 0.07141 =
0.13235 -0.04282 0.01321 -0.00458
AFIX 23
H38C 2 -0.075391 0.149852 0.106375 10.30000 -1.20000
H38D 2 0.053563 0.160375 0.122133 10.30000 -1.20000
AFIX 6
PART -1
CL3 4 0.039696 0.516284 0.066219 10.50000 0.12168 0.08701 =
0.09684 0.02128 0.01687 0.05090
CL4 4 -0.017222 0.504249 -0.054121 10.50000 0.11198 0.08633 =
0.09374 -0.00272 0.01862 0.03538
C39 1 0.046570 0.572220 -0.000342 10.50000 0.11570 0.08474 =
0.09232 0.00632 0.01832 0.04477
AFIX 23
H39A 2 0.009374 0.633141 0.001291 10.50000 -1.20000
H39B 2 0.124731 0.582964 -0.009141 10.50000 -1.20000
AFIX 0
PART 1
F1 5 0.216777 0.156809 0.163455 10.70000 0.05629 0.07780 =
0.05373 -0.02016 0.00156 0.01756
PART 2
F1* 5 0.265023 0.173940 0.170542 10.30000 0.08493 0.05751 =
0.04974 -0.01606 0.00255 -0.00485
PART 1
F2 5 0.394565 0.151714 0.161085 10.70000 0.06229 0.04515 =
0.06209 -0.00089 -0.01165 0.01157
PART 2
F2* 5 0.398857 0.114132 0.117860 10.30000 0.07624 0.06228 =
0.07122 0.01626 0.01887 0.00819
PART 1
F3 5 0.297210 0.132912 0.080198 10.70000 0.12523 0.06079 =
0.02569 -0.00097 0.02026 -0.01521
PART 2
F3* 5 0.232826 0.124649 0.083929 10.30000 0.08140 0.07565 =
0.04085 -0.00134 0.01303 0.01909
PART 1
F4 5 0.302236 0.020927 0.145345 10.70000 0.06846 0.05255 =
0.05503 0.00756 0.01629 -0.00028
PART 2
F4* 5 0.267102 0.024259 0.150507 10.30000 0.09896 0.04825 =
0.04843 0.00206 0.03914 -0.01744
PART 0
B1 3 0.295468 0.112441 0.134167 11.00000 0.06701 0.04934 =
0.03762 0.00531 0.01572 0.01208
HKLF 4
REM 99728.res in P2(1)/c
REM wR2 = 0.0782, GooF = S = 1.051, Restrained GooF = 1.104 for all data
REM R1 = 0.0361 for 8797 Fo > 4sig(Fo) and 0.0462 for all 10279 data
REM 575 parameters refined using 309 restraints
END
WGHT 0.0263 17.4205
REM Highest difference peak 1.902, deepest hole -1.288, 1-sigma level 0.120
Q1 1 0.2818 0.3165 0.3802 11.00000 0.05 1.90
Q2 1 0.1428 0.3170 0.3734 11.00000 0.05 1.56
Q3 1 0.1953 0.3607 0.3718 11.00000 0.05 1.26
Q4 1 0.3711 0.1072 0.0928 11.00000 0.05 0.88
Q5 1 0.2134 0.2802 0.3510 11.00000 0.05 0.88
Q6 1 0.2303 0.3488 0.4098 11.00000 0.05 0.83
Q7 1 0.1223 0.6173 -0.0020 11.00000 0.05 0.83
Q8 1 0.2064 0.0377 0.1341 11.00000 0.05 0.81
Q9 1 0.2215 0.1957 0.1275 11.00000 0.05 0.80
Q10 1 0.1805 0.1009 0.1597 11.00000 0.05 0.73
Q11 1 -0.0226 0.2856 0.1587 11.00000 0.05 0.70
Q12 1 -0.0171 0.2962 0.1446 11.00000 0.05 0.69
;
_shelx_res_checksum 73088
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.21581(2) 0.31646(2) 0.37651(2) 0.01583(5) Uani d 1 . .
P P1 0.33938(7) 0.18989(6) 0.38680(4) 0.01495(17) Uani d 1 . .
N N1 0.3216(3) 0.4014(2) 0.27119(13) 0.0227(7) Uani d 1 . .
N N2 0.4035(3) 0.4605(2) 0.25436(14) 0.0301(8) Uani d 1 . .
N N3 0.4030(3) 0.4466(2) 0.34670(13) 0.0210(6) Uani d 1 . .
C C1 0.3193(3) 0.3899(3) 0.32772(15) 0.0192(7) Uani d 1 . .
C C2 0.4509(4) 0.4867(3) 0.30157(17) 0.0293(9) Uani d 1 . .
H H2 0.511401 0.528432 0.304371 0.035 Uiso calc 1 . .
C C3 0.2533(4) 0.3569(3) 0.22702(16) 0.0315(9) Uani d 1 . .
H H3A 0.200399 0.314360 0.244518 0.038 Uiso calc 1 . .
H H3B 0.300865 0.319735 0.202541 0.038 Uiso calc 1 . .
C C4 0.1904(5) 0.4281(4) 0.19135(19) 0.0439(12) Uani d 1 . .
H H4A 0.148177 0.396546 0.161007 0.066 Uiso calc 1 . .
H H4B 0.242559 0.471392 0.174957 0.066 Uiso calc 1 . .
H H4C 0.139734 0.462180 0.215080 0.066 Uiso calc 1 . .
C C5 0.4356(3) 0.4623(3) 0.40607(16) 0.0242(8) Uani d 1 . .
H H5A 0.514643 0.479434 0.408434 0.029 Uiso calc 1 . .
H H5B 0.427068 0.403652 0.427060 0.029 Uiso calc 1 . .
C C6 0.3703(3) 0.5367(3) 0.43438(15) 0.0211(7) Uani d 1 . .
C C7 0.3432(3) 0.5250(3) 0.49038(17) 0.0279(9) Uani d 1 . .
H H7 0.362911 0.469157 0.509416 0.033 Uiso calc 1 . .
C C8 0.2878(4) 0.5939(3) 0.51890(18) 0.0337(10) Uani d 1 . .
H H8 0.270769 0.585469 0.557370 0.040 Uiso calc 1 . .
C C9 0.2577(4) 0.6741(3) 0.4914(2) 0.0351(10) Uani d 1 . .
H H9 0.219403 0.721144 0.510702 0.042 Uiso calc 1 . .
C C10 0.2832(4) 0.6865(3) 0.4353(2) 0.0336(9) Uani d 1 . .
H H10 0.262083 0.741927 0.416237 0.040 Uiso calc 1 . .
C C11 0.3392(4) 0.6185(3) 0.40718(18) 0.0299(9) Uani d 1 . .
H H11 0.356820 0.627562 0.368838 0.036 Uiso calc 1 . .
C C12 0.2774(3) 0.0849(2) 0.35419(15) 0.0187(7) Uani d 1 . .
H H12 0.218136 0.066590 0.380270 0.022 Uiso calc 1 . .
C C13 0.2167(3) 0.1003(3) 0.29744(16) 0.0230(8) Uani d 1 . .
H H13A 0.270665 0.113072 0.268042 0.028 Uiso calc 1 . .
H H13B 0.167113 0.154444 0.299931 0.028 Uiso calc 1 . .
C C14 0.1491(4) 0.0138(3) 0.28133(19) 0.0327(10) Uani d 1 . .
H H14A 0.090559 0.004919 0.308866 0.039 Uiso calc 1 . .
H H14B 0.113123 0.022984 0.243615 0.039 Uiso calc 1 . .
C C15 0.2215(4) -0.0723(3) 0.28034(19) 0.0359(10) Uani d 1 . .
H H15A 0.174738 -0.127276 0.272340 0.043 Uiso calc 1 . .
H H15B 0.274383 -0.066538 0.249648 0.043 Uiso calc 1 . .
C C16 0.2850(4) -0.0861(3) 0.33630(18) 0.0289(9) Uani d 1 . .
H H16A 0.334453 -0.140276 0.333393 0.035 Uiso calc 1 . .
H H16B 0.232324 -0.099012 0.366297 0.035 Uiso calc 1 . .
C C17 0.3532(3) -0.0006(2) 0.35230(16) 0.0217(8) Uani d 1 . .
H H17A 0.410576 0.009290 0.324230 0.026 Uiso calc 1 . .
H H17B 0.390423 -0.010042 0.389696 0.026 Uiso calc 1 . .
C C18 0.3798(3) 0.1479(3) 0.45886(15) 0.0197(7) Uani d 1 . .
H H18 0.444398 0.106044 0.453760 0.024 Uiso calc 1 . .
C C19 0.2941(4) 0.0891(3) 0.48899(16) 0.0261(8) Uani d 1 . .
H H19A 0.228003 0.127233 0.495834 0.031 Uiso calc 1 . .
H H19B 0.271095 0.036429 0.464584 0.031 Uiso calc 1 . .
C C20 0.3420(4) 0.0525(3) 0.54528(17) 0.0311(9) Uani d 1 . .
H H20A 0.284462 0.017373 0.564769 0.037 Uiso calc 1 . .
H H20B 0.403590 0.009561 0.538060 0.037 Uiso calc 1 . .
C C21 0.3837(4) 0.1310(3) 0.58314(17) 0.0330(10) Uani d 1 . .
H H21A 0.417146 0.104896 0.618368 0.040 Uiso calc 1 . .
H H21B 0.320824 0.170566 0.593374 0.040 Uiso calc 1 . .
C C22 0.4689(4) 0.1896(3) 0.55380(17) 0.0313(9) Uani d 1 . .
H H22A 0.535277 0.151610 0.547376 0.038 Uiso calc 1 . .
H H22B 0.491169 0.242113 0.578480 0.038 Uiso calc 1 . .
C C23 0.4230(3) 0.2269(3) 0.49704(16) 0.0249(8) Uani d 1 . .
H H23A 0.481883 0.260833 0.477804 0.030 Uiso calc 1 . .
H H23B 0.362329 0.270966 0.503804 0.030 Uiso calc 1 . .
C C24 0.4754(3) 0.2124(3) 0.35529(17) 0.0219(8) Uani d 1 . .
H H24 0.491806 0.279085 0.363436 0.026 Uiso calc 1 . .
C C25 0.5777(3) 0.1588(3) 0.3783(2) 0.0311(10) Uani d 1 . .
H H25A 0.583308 0.164329 0.419876 0.037 Uiso calc 1 . .
H H25B 0.569971 0.092312 0.368593 0.037 Uiso calc 1 . .
C C26 0.6819(4) 0.1976(3) 0.3527(3) 0.0476(14) Uani d 1 . .
H H26A 0.693091 0.262094 0.365811 0.057 Uiso calc 1 . .
H H26B 0.746241 0.160650 0.366248 0.057 Uiso calc 1 . .
C C27 0.6760(4) 0.1963(3) 0.2888(3) 0.0535(16) Uani d 1 . .
H H27A 0.742022 0.227405 0.274380 0.064 Uiso calc 1 . .
H H27B 0.676260 0.131309 0.275510 0.064 Uiso calc 1 . .
C C28 0.5735(4) 0.2443(3) 0.2654(2) 0.0446(13) Uani d 1 . .
H H28A 0.568697 0.236604 0.223883 0.053 Uiso calc 1 . .
H H28B 0.578451 0.311400 0.273714 0.053 Uiso calc 1 . .
C C29 0.4697(4) 0.2049(3) 0.29090(17) 0.0282(9) Uani d 1 . .
H H29A 0.461360 0.139050 0.279883 0.034 Uiso calc 1 . .
H H29B 0.404337 0.239018 0.275810 0.034 Uiso calc 1 . .
C C30 0.0635(9) 0.3834(9) 0.3417(4) 0.0303(15) Uani d 0.5 A 1
H H30 0.069812 0.405199 0.301934 0.036 Uiso calc 0.5 A 1
C C30* 0.0852(9) 0.3941(10) 0.3353(4) 0.0307(14) Uani d 0.5 A 2
H H30* 0.105282 0.423606 0.298908 0.037 Uiso calc 0.5 A 2
C C31 0.1152(3) 0.4433(3) 0.38211(17) 0.0288(8) Uani d 1 . .
H H31A 0.158498 0.499667 0.372402 0.035 Uiso calc 0.5 A 2
H H31 0.148745 0.500774 0.366617 0.035 Uiso calc 0.5 A 1
C C32 0.0628(4) 0.4535(3) 0.43806(18) 0.0339(9) Uani d 1 . .
H H32A 0.104181 0.501268 0.460024 0.041 Uiso calc 0.5 B 1
H H32B -0.013164 0.477086 0.431268 0.041 Uiso calc 0.5 B 1
H H32C -0.018327 0.453879 0.431754 0.041 Uiso calc 0.5 C 2
H H32D 0.084311 0.514332 0.454281 0.041 Uiso calc 0.5 C 2
C C33 0.0568(8) 0.3681(5) 0.4736(4) 0.0316(15) Uani d 0.5 D 1
H H33A -0.020982 0.347405 0.474243 0.038 Uiso calc 0.5 D 1
H H33B 0.080735 0.383742 0.512832 0.038 Uiso calc 0.5 D 1
C C33* 0.0932(8) 0.3774(5) 0.4817(4) 0.0293(15) Uani d 0.5 D 2
H H33C 0.154532 0.399535 0.506885 0.035 Uiso calc 0.5 D 2
H H33D 0.028942 0.365115 0.505229 0.035 Uiso calc 0.5 D 2
C C34 0.1275(3) 0.2878(3) 0.45318(16) 0.0267(8) Uani d 1 . .
H H34 0.170413 0.253616 0.483341 0.032 Uiso calc 0.5 D 1
H H34A 0.173816 0.249171 0.479784 0.032 Uiso calc 0.5 D 2
C C35 0.0816(3) 0.2343(3) 0.41109(18) 0.0321(10) Uani d 1 . .
H H35A 0.091276 0.165607 0.413710 0.038 Uiso calc 0.5 E 2
H H35 0.108320 0.169255 0.416568 0.038 Uiso calc 0.5 F 1
C C36 -0.0251(7) 0.2316(7) 0.3774(4) 0.0376(16) Uani d 0.5 A 1
H H36A -0.086799 0.216732 0.402073 0.045 Uiso calc 0.5 A 1
H H36B -0.022148 0.183813 0.347527 0.045 Uiso calc 0.5 A 1
C C36* -0.0296(7) 0.2727(7) 0.3843(4) 0.0339(15) Uani d 0.5 A 2
H H36C -0.077302 0.219499 0.373593 0.041 Uiso calc 0.5 A 2
H H36D -0.067682 0.308199 0.413636 0.041 Uiso calc 0.5 A 2
C C37 -0.0414(7) 0.3268(7) 0.3513(4) 0.0337(14) Uani d 0.5 A 1
H H37A -0.089526 0.363200 0.375832 0.040 Uiso calc 0.5 A 1
H H37B -0.081411 0.319148 0.314410 0.040 Uiso calc 0.5 A 1
C C37* -0.0186(8) 0.3357(7) 0.3318(4) 0.0332(14) Uani d 0.5 A 2
H H37C -0.017682 0.296655 0.297552 0.040 Uiso calc 0.5 A 2
H H37D -0.083694 0.376985 0.328391 0.040 Uiso calc 0.5 A 2
Cl Cl1 -0.0914(3) 0.1650(2) 0.20050(15) 0.0913(9) Uani d 0.7 G 1
Cl Cl2 -0.0151(3) 0.2836(3) 0.11033(19) 0.0877(11) Uani d 0.7 G 1
C C38 -0.0202(16) 0.1727(11) 0.1378(7) 0.0888(13) Uani d 0.7 G 1
H H38A 0.056181 0.150162 0.144868 0.107 Uiso calc 0.7 G 1
H H38B -0.056037 0.131354 0.109325 0.107 Uiso calc 0.7 G 1
Cl Cl1* -0.0146(9) 0.3008(7) 0.0811(4) 0.0856(17) Uani d 0.3 H 2
Cl Cl2* -0.0496(6) 0.2152(6) 0.1931(4) 0.0932(14) Uani d 0.3 H 2
C C38* -0.019(4) 0.192(3) 0.1232(17) 0.0886(14) Uani d 0.3 H 2
H H38C -0.075391 0.149852 0.106375 0.106 Uiso calc 0.3 H 2
H H38D 0.053563 0.160375 0.122133 0.106 Uiso calc 0.3 H 2
Cl Cl3 0.0397(15) 0.5163(8) 0.0662(5) 0.102(3) Uani d 0.5 I -1
Cl Cl4 -0.0172(15) 0.5042(9) -0.0541(5) 0.097(3) Uani d 0.5 I -1
C C39 0.0466(13) 0.5722(9) -0.0003(5) 0.097(3) Uani d 0.5 I -1
H H39A 0.009374 0.633141 0.001291 0.117 Uiso calc 0.5 I -1
H H39B 0.124731 0.582964 -0.009141 0.117 Uiso calc 0.5 I -1
F F1 0.2168(4) 0.1568(4) 0.1635(2) 0.0626(15) Uani d 0.7 J 1
F F1* 0.2650(10) 0.1739(8) 0.1705(5) 0.064(3) Uani d 0.3 J 2
F F2 0.3946(4) 0.1517(3) 0.1611(2) 0.0568(11) Uani d 0.7 J 1
F F2* 0.3989(6) 0.1141(8) 0.1179(5) 0.070(2) Uani d 0.3 J 2
F F3 0.2972(6) 0.1329(4) 0.08020(18) 0.0702(15) Uani d 0.7 J 1
F F3* 0.2328(9) 0.1246(10) 0.0839(3) 0.066(3) Uani d 0.3 J 2
F F4 0.3022(5) 0.0209(3) 0.1453(3) 0.0583(15) Uani d 0.7 J 1
F F4* 0.2671(12) 0.0243(6) 0.1505(7) 0.064(3) Uani d 0.3 J 2
B B1 0.2955(4) 0.1124(3) 0.1342(2) 0.0510(13) 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 0.01694(7) 0.01633(7) 0.01429(7) 0.00267(6) 0.00145(4) -0.00031(6)
P1 0.0168(4) 0.0139(4) 0.0144(4) 0.0006(3) 0.0026(3) -0.0001(3)
N1 0.0325(18) 0.0183(16) 0.0174(15) 0.0010(13) 0.0024(13) 0.0020(12)
N2 0.042(2) 0.0244(18) 0.0245(17) -0.0050(16) 0.0073(15) 0.0052(14)
N3 0.0249(16) 0.0183(15) 0.0199(15) -0.0012(13) 0.0008(12) 0.0007(12)
C1 0.0238(19) 0.0172(17) 0.0166(16) 0.0068(14) 0.0012(14) 0.0004(14)
C2 0.038(2) 0.021(2) 0.029(2) -0.0030(17) 0.0089(18) 0.0047(16)
C3 0.048(3) 0.031(2) 0.0154(18) -0.002(2) -0.0036(17) -0.0027(16)
C4 0.060(3) 0.049(3) 0.022(2) 0.003(3) -0.012(2) 0.007(2)
C5 0.030(2) 0.0214(19) 0.0207(18) 0.0020(16) -0.0051(15) -0.0011(15)
C6 0.0226(18) 0.0202(19) 0.0204(17) -0.0049(15) -0.0030(14) -0.0029(14)
C7 0.030(2) 0.029(2) 0.0241(19) -0.0034(17) -0.0038(16) 0.0019(16)
C8 0.031(2) 0.045(3) 0.024(2) 0.000(2) 0.0029(17) -0.0030(19)
C9 0.030(2) 0.035(2) 0.040(2) 0.0004(19) 0.0067(18) -0.012(2)
C10 0.037(2) 0.021(2) 0.043(2) 0.0019(19) 0.0059(19) 0.0042(19)
C11 0.039(2) 0.025(2) 0.026(2) 0.0008(18) 0.0065(17) 0.0040(17)
C12 0.0228(18) 0.0153(17) 0.0181(17) 0.0008(14) 0.0013(14) -0.0014(13)
C13 0.028(2) 0.0181(18) 0.0221(18) -0.0021(15) -0.0024(15) -0.0019(15)
C14 0.039(2) 0.027(2) 0.031(2) -0.0071(19) -0.0092(18) -0.0058(18)
C15 0.053(3) 0.021(2) 0.033(2) -0.007(2) -0.002(2) -0.0096(18)
C16 0.041(2) 0.0147(18) 0.031(2) -0.0016(17) 0.0077(18) -0.0027(16)
C17 0.027(2) 0.0147(17) 0.0240(18) 0.0003(15) 0.0035(15) 0.0006(14)
C18 0.0238(19) 0.0195(17) 0.0158(16) 0.0007(15) -0.0011(14) 0.0022(14)
C19 0.034(2) 0.023(2) 0.0209(18) -0.0007(17) -0.0041(16) 0.0064(15)
C20 0.039(2) 0.030(2) 0.024(2) 0.0061(19) 0.0007(17) 0.0106(17)
C21 0.040(3) 0.041(3) 0.0180(19) 0.010(2) -0.0001(17) 0.0045(18)
C22 0.032(2) 0.038(2) 0.0235(19) 0.0025(19) -0.0063(16) -0.0044(18)
C23 0.026(2) 0.028(2) 0.0202(18) 0.0003(16) -0.0022(15) -0.0013(16)
C24 0.0180(18) 0.0156(17) 0.033(2) -0.0016(14) 0.0089(15) -0.0006(15)
C25 0.0171(19) 0.025(2) 0.052(3) -0.0001(15) 0.0044(18) -0.0047(19)
C26 0.022(2) 0.032(3) 0.090(4) -0.0070(19) 0.017(2) -0.015(3)
C27 0.039(3) 0.029(3) 0.094(4) -0.010(2) 0.044(3) -0.012(3)
C28 0.057(3) 0.025(2) 0.055(3) -0.007(2) 0.036(3) -0.002(2)
C29 0.036(2) 0.021(2) 0.029(2) -0.0002(16) 0.0175(17) 0.0001(16)
C30 0.023(3) 0.036(3) 0.032(3) 0.010(2) 0.003(2) 0.002(3)
C30* 0.023(3) 0.038(3) 0.032(3) 0.007(2) 0.005(2) 0.003(3)
C31 0.0251(18) 0.0232(18) 0.0383(19) 0.0050(15) 0.0056(15) 0.0064(15)
C32 0.0306(19) 0.0318(19) 0.040(2) 0.0095(16) 0.0054(16) -0.0080(17)
C33 0.031(3) 0.031(3) 0.034(3) 0.000(3) 0.015(3) -0.006(2)
C33* 0.026(3) 0.029(3) 0.033(3) -0.001(3) 0.014(3) -0.004(2)
C34 0.0274(19) 0.0266(18) 0.0269(18) 0.0019(15) 0.0127(15) 0.0060(15)
C35 0.019(2) 0.038(3) 0.040(2) -0.0084(17) 0.0117(17) -0.003(2)
C36 0.025(3) 0.045(4) 0.043(3) -0.005(3) -0.001(3) -0.007(3)
C36* 0.022(3) 0.037(4) 0.043(3) -0.007(3) -0.001(3) -0.008(3)
C37 0.022(3) 0.041(3) 0.038(3) 0.001(2) -0.005(2) -0.005(3)
C37* 0.022(3) 0.041(3) 0.036(3) 0.002(2) 0.000(2) -0.004(3)
Cl1 0.0749(18) 0.090(2) 0.110(2) 0.0134(14) 0.0146(16) -0.0585(18)
Cl2 0.0568(13) 0.0572(16) 0.149(3) -0.0152(12) 0.003(2) -0.022(2)
C38 0.064(2) 0.072(2) 0.131(3) -0.002(2) 0.014(2) -0.044(2)
Cl1* 0.057(2) 0.072(3) 0.128(4) -0.015(2) 0.010(3) -0.047(3)
Cl2* 0.069(2) 0.083(3) 0.129(3) 0.003(2) 0.022(2) -0.050(3)
C38* 0.063(2) 0.071(3) 0.132(3) -0.005(2) 0.013(3) -0.043(3)
Cl3 0.122(7) 0.087(5) 0.097(5) 0.051(5) 0.017(4) 0.021(4)
Cl4 0.112(6) 0.086(5) 0.094(4) 0.035(4) 0.019(4) -0.003(3)
C39 0.116(7) 0.085(5) 0.092(5) 0.045(5) 0.018(4) 0.006(4)
F1 0.056(3) 0.078(3) 0.054(3) 0.018(3) 0.002(2) -0.020(2)
F1* 0.085(6) 0.058(5) 0.050(5) -0.005(5) 0.003(5) -0.016(4)
F2 0.062(3) 0.045(2) 0.062(3) 0.012(2) -0.012(2) -0.001(2)
F2* 0.076(5) 0.062(4) 0.071(4) 0.008(4) 0.019(4) 0.016(4)
F3 0.125(4) 0.061(3) 0.026(2) -0.015(3) 0.020(3) -0.001(2)
F3* 0.081(6) 0.076(5) 0.041(4) 0.019(5) 0.013(5) -0.001(4)
F4 0.068(4) 0.053(3) 0.055(3) 0.000(2) 0.016(3) 0.008(2)
F4* 0.099(7) 0.048(5) 0.048(5) -0.017(5) 0.039(6) 0.002(4)
B1 0.067(3) 0.049(3) 0.038(2) 0.012(3) 0.016(2) 0.005(2)
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
N1 C1 N3 . . 102.2(3) y
C1 Ir1 P1 . . 93.42(10) y
C1 Ir1 C30 . . 94.8(3) ?
C1 Ir1 C30* . . 85.9(3) ?
C1 Ir1 C31 . . 87.44(15) ?
C1 Ir1 C34 . . 154.59(15) ?
C1 Ir1 C35 . . 166.87(15) ?
C30 Ir1 P1 . . 152.8(2) ?
C30* Ir1 P1 . . 154.5(2) ?
C30* Ir1 C31 . . 36.2(2) ?
C30* Ir1 C34 . . 95.9(3) ?
C30* Ir1 C35 . . 84.7(3) ?
C31 Ir1 P1 . . 169.21(11) ?
C31 Ir1 C30 . . 37.4(2) ?
C34 Ir1 P1 . . 95.47(11) ?
C34 Ir1 C30 . . 88.0(3) ?
C34 Ir1 C31 . . 79.54(15) ?
C34 Ir1 C35 . . 36.35(14) ?
C35 Ir1 P1 . . 91.09(12) ?
C35 Ir1 C30 . . 75.9(3) ?
C35 Ir1 C31 . . 90.43(16) ?
C12 P1 Ir1 . . 110.05(12) ?
C12 P1 C18 . . 101.93(17) ?
C12 P1 C24 . . 109.16(17) ?
C18 P1 Ir1 . . 119.37(13) ?
C18 P1 C24 . . 102.49(18) ?
C24 P1 Ir1 . . 112.92(13) ?
N2 N1 C3 . . 117.4(3) ?
C1 N1 N2 . . 113.8(3) ?
C1 N1 C3 . . 128.7(3) ?
C2 N2 N1 . . 103.5(3) ?
C1 N3 C5 . . 125.5(3) ?
C2 N3 C1 . . 109.1(3) ?
C2 N3 C5 . . 125.4(3) ?
N1 C1 Ir1 . . 131.5(3) ?
N3 C1 Ir1 . . 126.2(3) ?
N2 C2 N3 . . 111.4(4) ?
N2 C2 H2 . . 124.3 ?
N3 C2 H2 . . 124.3 ?
N1 C3 H3A . . 109.4 ?
N1 C3 H3B . . 109.4 ?
N1 C3 C4 . . 111.2(4) ?
H3A C3 H3B . . 108.0 ?
C4 C3 H3A . . 109.4 ?
C4 C3 H3B . . 109.4 ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N3 C5 H5A . . 108.7 ?
N3 C5 H5B . . 108.7 ?
N3 C5 C6 . . 114.2(3) ?
H5A C5 H5B . . 107.6 ?
C6 C5 H5A . . 108.7 ?
C6 C5 H5B . . 108.7 ?
C7 C6 C5 . . 119.0(4) ?
C7 C6 C11 . . 118.5(4) ?
C11 C6 C5 . . 122.4(3) ?
C6 C7 H7 . . 119.6 ?
C6 C7 C8 . . 120.8(4) ?
C8 C7 H7 . . 119.6 ?
C7 C8 H8 . . 120.1 ?
C9 C8 C7 . . 119.9(4) ?
C9 C8 H8 . . 120.1 ?
C8 C9 H9 . . 120.0 ?
C8 C9 C10 . . 120.0(4) ?
C10 C9 H9 . . 120.0 ?
C9 C10 H10 . . 119.9 ?
C11 C10 C9 . . 120.1(4) ?
C11 C10 H10 . . 119.9 ?
C6 C11 H11 . . 119.7 ?
C10 C11 C6 . . 120.7(4) ?
C10 C11 H11 . . 119.7 ?
P1 C12 H12 . . 104.4 ?
C13 C12 P1 . . 115.2(3) ?
C13 C12 H12 . . 104.4 ?
C13 C12 C17 . . 111.1(3) ?
C17 C12 P1 . . 115.8(3) ?
C17 C12 H12 . . 104.4 ?
C12 C13 H13A . . 109.7 ?
C12 C13 H13B . . 109.7 ?
C12 C13 C14 . . 109.8(3) ?
H13A C13 H13B . . 108.2 ?
C14 C13 H13A . . 109.7 ?
C14 C13 H13B . . 109.7 ?
C13 C14 H14A . . 109.3 ?
C13 C14 H14B . . 109.3 ?
H14A C14 H14B . . 108.0 ?
C15 C14 C13 . . 111.4(4) ?
C15 C14 H14A . . 109.3 ?
C15 C14 H14B . . 109.3 ?
C14 C15 H15A . . 109.3 ?
C14 C15 H15B . . 109.3 ?
H15A C15 H15B . . 108.0 ?
C16 C15 C14 . . 111.5(3) ?
C16 C15 H15A . . 109.3 ?
C16 C15 H15B . . 109.3 ?
C15 C16 H16A . . 109.4 ?
C15 C16 H16B . . 109.4 ?
C15 C16 C17 . . 111.3(3) ?
H16A C16 H16B . . 108.0 ?
C17 C16 H16A . . 109.4 ?
C17 C16 H16B . . 109.4 ?
C12 C17 H17A . . 109.7 ?
C12 C17 H17B . . 109.7 ?
C16 C17 C12 . . 109.7(3) ?
C16 C17 H17A . . 109.7 ?
C16 C17 H17B . . 109.7 ?
H17A C17 H17B . . 108.2 ?
P1 C18 H18 . . 105.5 ?
C19 C18 P1 . . 116.4(3) ?
C19 C18 H18 . . 105.5 ?
C23 C18 P1 . . 111.8(3) ?
C23 C18 H18 . . 105.5 ?
C23 C18 C19 . . 111.0(3) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 108.1 ?
C20 C19 C18 . . 110.7(3) ?
C20 C19 H19A . . 109.5 ?
C20 C19 H19B . . 109.5 ?
C19 C20 H20A . . 109.4 ?
C19 C20 H20B . . 109.4 ?
H20A C20 H20B . . 108.0 ?
C21 C20 C19 . . 111.4(4) ?
C21 C20 H20A . . 109.4 ?
C21 C20 H20B . . 109.4 ?
C20 C21 H21A . . 109.4 ?
C20 C21 H21B . . 109.4 ?
C20 C21 C22 . . 111.2(3) ?
H21A C21 H21B . . 108.0 ?
C22 C21 H21A . . 109.4 ?
C22 C21 H21B . . 109.4 ?
C21 C22 H22A . . 109.4 ?
C21 C22 H22B . . 109.4 ?
C21 C22 C23 . . 111.4(3) ?
H22A C22 H22B . . 108.0 ?
C23 C22 H22A . . 109.4 ?
C23 C22 H22B . . 109.4 ?
C18 C23 H23A . . 109.4 ?
C18 C23 H23B . . 109.4 ?
C22 C23 C18 . . 111.1(3) ?
C22 C23 H23A . . 109.4 ?
C22 C23 H23B . . 109.4 ?
H23A C23 H23B . . 108.0 ?
P1 C24 H24 . . 105.3 ?
C25 C24 P1 . . 118.8(3) ?
C25 C24 H24 . . 105.3 ?
C29 C24 P1 . . 112.2(3) ?
C29 C24 H24 . . 105.3 ?
C29 C24 C25 . . 108.9(3) ?
C24 C25 H25A . . 109.7 ?
C24 C25 H25B . . 109.7 ?
H25A C25 H25B . . 108.2 ?
C26 C25 C24 . . 109.9(4) ?
C26 C25 H25A . . 109.7 ?
C26 C25 H25B . . 109.7 ?
C25 C26 H26A . . 109.1 ?
C25 C26 H26B . . 109.1 ?
H26A C26 H26B . . 107.8 ?
C27 C26 C25 . . 112.5(4) ?
C27 C26 H26A . . 109.1 ?
C27 C26 H26B . . 109.1 ?
C26 C27 H27A . . 109.3 ?
C26 C27 H27B . . 109.3 ?
H27A C27 H27B . . 107.9 ?
C28 C27 C26 . . 111.8(4) ?
C28 C27 H27A . . 109.3 ?
C28 C27 H27B . . 109.3 ?
C27 C28 H28A . . 109.4 ?
C27 C28 H28B . . 109.4 ?
C27 C28 C29 . . 111.2(4) ?
H28A C28 H28B . . 108.0 ?
C29 C28 H28A . . 109.4 ?
C29 C28 H28B . . 109.4 ?
C24 C29 H29A . . 109.4 ?
C24 C29 H29B . . 109.4 ?
C28 C29 C24 . . 111.1(4) ?
C28 C29 H29A . . 109.4 ?
C28 C29 H29B . . 109.4 ?
H29A C29 H29B . . 108.0 ?
Ir1 C30 H30 . . 113.4 ?
C31 C30 Ir1 . . 70.9(5) ?
C31 C30 H30 . . 113.4 ?
C31 C30 C37 . . 125.0(8) ?
C37 C30 Ir1 . . 113.4(8) ?
C37 C30 H30 . . 113.4 ?
Ir1 C30* H30* . . 114.6 ?
C31 C30* Ir1 . . 74.3(6) ?
C31 C30* H30* . . 114.6 ?
C31 C30* C37* . . 122.3(8) ?
C37* C30* Ir1 . . 109.4(8) ?
C37* C30* H30* . . 114.6 ?
Ir1 C31 H31A . . 111.5 ?
Ir1 C31 H31 . . 115.7 ?
C30 C31 Ir1 . . 71.7(6) ?
C30 C31 H31 . . 115.7 ?
C30 C31 C32 . . 117.8(5) ?
C30* C31 Ir1 . . 69.5(7) ?
C30* C31 H31A . . 111.5 ?
C30* C31 C32 . . 131.8(6) ?
C32 C31 Ir1 . . 112.8(3) ?
C32 C31 H31A . . 111.5 ?
C32 C31 H31 . . 115.7 ?
C31 C32 H32A . . 108.1 ?
C31 C32 H32B . . 108.1 ?
C31 C32 H32C . . 108.5 ?
C31 C32 H32D . . 108.5 ?
C31 C32 C33* . . 115.1(4) ?
H32A C32 H32B . . 107.3 ?
H32C C32 H32D . . 107.5 ?
C33 C32 C31 . . 116.6(4) ?
C33 C32 H32A . . 108.1 ?
C33 C32 H32B . . 108.1 ?
C33* C32 H32C . . 108.5 ?
C33* C32 H32D . . 108.5 ?
C32 C33 H33A . . 108.8 ?
C32 C33 H33B . . 108.8 ?
C32 C33 C34 . . 114.0(6) ?
H33A C33 H33B . . 107.7 ?
C34 C33 H33A . . 108.8 ?
C34 C33 H33B . . 108.8 ?
C32 C33* H33C . . 109.3 ?
C32 C33* H33D . . 109.3 ?
H33C C33* H33D . . 108.0 ?
C34 C33* C32 . . 111.6(6) ?
C34 C33* H33C . . 109.3 ?
C34 C33* H33D . . 109.3 ?
Ir1 C34 H34 . . 115.5 ?
Ir1 C34 H34A . . 110.5 ?
C33 C34 Ir1 . . 114.7(4) ?
C33 C34 H34 . . 115.5 ?
C33* C34 Ir1 . . 111.0(4) ?
C33* C34 H34A . . 110.5 ?
C35 C34 Ir1 . . 72.4(2) ?
C35 C34 C33 . . 116.2(5) ?
C35 C34 C33* . . 134.0(5) ?
C35 C34 H34 . . 115.5 ?
C35 C34 H34A . . 110.5 ?
Ir1 C35 H35A . . 118.2 ?
Ir1 C35 H35 . . 108.4 ?
C34 C35 Ir1 . . 71.2(2) ?
C34 C35 H35A . . 118.2 ?
C34 C35 H35 . . 108.4 ?
C34 C35 C36 . . 136.6(6) ?
C34 C35 C36* . . 114.6(5) ?
C36 C35 Ir1 . . 116.9(5) ?
C36 C35 H35 . . 108.4 ?
C36* C35 Ir1 . . 107.2(4) ?
C36* C35 H35A . . 118.2 ?
C35 C36 H36A . . 110.3 ?
C35 C36 H36B . . 110.3 ?
C35 C36 C37 . . 107.0(7) ?
H36A C36 H36B . . 108.6 ?
C37 C36 H36A . . 110.3 ?
C37 C36 H36B . . 110.3 ?
C35 C36* H36C . . 108.3 ?
C35 C36* H36D . . 108.3 ?
H36C C36* H36D . . 107.4 ?
C37* C36* C35 . . 115.7(7) ?
C37* C36* H36C . . 108.3 ?
C37* C36* H36D . . 108.3 ?
C30 C37 H37A . . 108.2 ?
C30 C37 H37B . . 108.2 ?
C36 C37 C30 . . 116.4(9) ?
C36 C37 H37A . . 108.2 ?
C36 C37 H37B . . 108.2 ?
H37A C37 H37B . . 107.3 ?
C30* C37* C36* . . 112.2(8) ?
C30* C37* H37C . . 109.2 ?
C30* C37* H37D . . 109.2 ?
C36* C37* H37C . . 109.2 ?
C36* C37* H37D . . 109.2 ?
H37C C37* H37D . . 107.9 ?
Cl1 C38 H38A . . 108.8 ?
Cl1 C38 H38B . . 108.8 ?
Cl2 C38 Cl1 . . 113.8(9) ?
Cl2 C38 H38A . . 108.8 ?
Cl2 C38 H38B . . 108.8 ?
H38A C38 H38B . . 107.7 ?
Cl1* C38* H38C . . 109.5 ?
Cl1* C38* H38D . . 109.5 ?
Cl2* C38* Cl1* . . 111(2) ?
Cl2* C38* H38C . . 109.5 ?
Cl2* C38* H38D . . 109.5 ?
H38C C38* H38D . . 108.0 ?
Cl3 C39 H39A . . 109.5 ?
Cl3 C39 H39B . . 109.5 ?
Cl4 C39 Cl3 . . 110.8 ?
Cl4 C39 H39A . . 109.5 ?
Cl4 C39 H39B . . 109.5 ?
H39A C39 H39B . . 108.1 ?
F1 B1 F2 . . 100.1(4) ?
F1* B1 F2* . . 118.3(7) ?
F1* B1 F3* . . 108.6(6) ?
F1* B1 F4* . . 111.4(7) ?
F2* B1 F3* . . 103.9(6) ?
F2* B1 F4* . . 110.3(7) ?
F3 B1 F1 . . 115.3(6) ?
F3 B1 F2 . . 107.3(5) ?
F3 B1 F4 . . 114.1(5) ?
F4 B1 F1 . . 113.6(5) ?
F4 B1 F2 . . 104.6(5) ?
F4* B1 F3* . . 102.8(7) ?
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 P1 . 2.3707(9) ?
Ir1 C30 . 2.218(14) ?
Ir1 C30* . 2.147(15) ?
Ir1 C31 . 2.207(4) ?
Ir1 C34 . 2.181(4) ?
Ir1 C35 . 2.196(4) ?
P1 C12 . 1.849(4) ?
P1 C18 . 1.862(4) ?
P1 C24 . 1.864(4) ?
N1 N2 . 1.379(5) ?
N1 C1 . 1.352(5) y
N1 C3 . 1.461(5) ?
N2 C2 . 1.296(6) ?
N3 C1 . 1.369(5) y
N3 C2 . 1.364(5) ?
N3 C5 . 1.466(5) ?
Ir1 C1 . 2.034(4) y
C2 H2 . 0.9500 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.520(6) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.506(5) ?
C6 C7 . 1.389(5) ?
C6 C11 . 1.391(6) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.390(6) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.373(7) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.386(6) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.380(6) ?
C11 H11 . 0.9500 ?
C12 H12 . 1.0000 ?
C12 C13 . 1.527(5) ?
C12 C17 . 1.541(5) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.534(5) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.523(6) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.523(6) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C16 C17 . 1.526(5) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 H18 . 1.0000 ?
C18 C19 . 1.538(5) ?
C18 C23 . 1.537(5) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C19 C20 . 1.531(5) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C20 C21 . 1.521(6) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.523(6) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C22 C23 . 1.536(5) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 H24 . 1.0000 ?
C24 C25 . 1.545(6) ?
C24 C29 . 1.529(6) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 C26 . 1.527(6) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C26 C27 . 1.513(9) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C27 C28 . 1.512(8) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C28 C29 . 1.525(6) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 H30 . 1.0000 ?
C30 C31 . 1.420(8) ?
C30 C37 . 1.536(8) ?
C30* H30* . 1.0000 ?
C30* C31 . 1.356(8) ?
C30* C37* . 1.515(8) ?
C31 H31A . 1.0000 ?
C31 H31 . 1.0000 ?
C31 C32 . 1.498(6) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C32 H32C . 0.9900 ?
C32 H32D . 0.9900 ?
C32 C33 . 1.498(8) ?
C32 C33* . 1.545(8) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C33 C34 . 1.530(7) ?
C33* H33C . 0.9900 ?
C33* H33D . 0.9900 ?
C33* C34 . 1.524(7) ?
C34 H34 . 1.0000 ?
C34 H34A . 1.0000 ?
C34 C35 . 1.366(5) ?
C35 H35A . 1.0000 ?
C35 H35 . 1.0000 ?
C35 C36 . 1.497(8) ?
C35 C36* . 1.572(7) ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C36 C37 . 1.517(9) ?
C36* H36C . 0.9900 ?
C36* H36D . 0.9900 ?
C36* C37* . 1.551(8) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C37* H37C . 0.9900 ?
C37* H37D . 0.9900 ?
Cl1 C38 . 1.749(17) ?
Cl2 C38 . 1.731(15) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
Cl1* C38* . 1.86(4) ?
Cl2* C38* . 1.74(4) ?
C38* H38C . 0.9900 ?
C38* H38D . 0.9900 ?
Cl3 C39 . 1.7772 ?
Cl4 C39 . 1.7657 ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
F1 B1 . 1.360(6) ?
F1* B1 . 1.300(6) ?
F2 B1 . 1.456(6) ?
F2* B1 . 1.325(6) ?
F3 B1 . 1.314(6) ?
F3* B1 . 1.401(6) ?
F4 B1 . 1.350(6) ?
F4* B1 . 1.378(7) ?
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
C2 H2 F2 2_655 0.95 2.25 3.140(6) 155 yes
C7 H7 F3 4_566 0.95 2.39 3.182(7) 141 yes
C8 H8 F4 4_566 0.95 2.61 3.424(9) 144 yes
C13 H13A F1* . 0.99 2.47 3.263(13) 137 yes
C22 H22B F2* 4_566 0.99 2.55 3.340(11) 137 yes
C23 H23B F3 4_566 0.99 2.44 3.244(6) 139 yes
C24 H24 N3 . 1.00 2.67 3.497(5) 140 yes
C29 H29B N1 . 0.99 2.55 3.383(5) 142 yes
C33* H33C F3* 4_566 0.99 2.06 2.907(11) 143 yes
C38 H38A F1 . 0.99 1.98 2.93(2) 158 yes
C38* H38D F3* . 0.99 2.44 3.37(4) 155 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 C12 C13 . . . . 42.0(3) ?
Ir1 P1 C12 C17 . . . . 174.0(2) ?
Ir1 P1 C18 C19 . . . . 76.6(3) ?
Ir1 P1 C18 C23 . . . . -52.4(3) ?
Ir1 P1 C24 C25 . . . . 155.1(3) ?
Ir1 P1 C24 C29 . . . . -76.4(3) ?
Ir1 C30 C31 C32 . . . . -106.7(5) ?
Ir1 C30 C37 C36 . . . . -5.5(11) ?
Ir1 C30* C31 C32 . . . . -102.8(7) ?
Ir1 C30* C37* C36* . . . . 35.2(10) ?
Ir1 C31 C32 C33 . . . . -17.7(7) ?
Ir1 C31 C32 C33* . . . . 3.0(6) ?
Ir1 C34 C35 C36 . . . . -109.7(8) ?
Ir1 C34 C35 C36* . . . . -100.8(5) ?
Ir1 C35 C36 C37 . . . . -36.4(10) ?
Ir1 C35 C36* C37* . . . . 15.3(9) ?
P1 C12 C13 C14 . . . . -168.0(3) ?
P1 C12 C17 C16 . . . . 167.9(3) ?
P1 C18 C19 C20 . . . . 175.0(3) ?
P1 C18 C23 C22 . . . . -173.2(3) ?
P1 C24 C25 C26 . . . . -171.9(3) ?
P1 C24 C29 C28 . . . . 167.2(3) ?
N1 N2 C2 N3 . . . . 0.3(5) ?
N2 N1 C1 Ir1 . . . . 177.5(3) ?
N2 N1 C1 N3 . . . . 1.3(4) ?
N2 N1 C3 C4 . . . . -61.7(5) ?
N3 C5 C6 C7 . . . . 142.8(4) ?
N3 C5 C6 C11 . . . . -39.6(5) ?
C1 N1 N2 C2 . . . . -1.1(5) ?
C1 N1 C3 C4 . . . . 121.6(5) ?
C1 N3 C2 N2 . . . . 0.5(5) ?
C1 N3 C5 C6 . . . . -85.3(5) ?
C2 N3 C1 Ir1 . . . . -177.5(3) ?
C2 N3 C1 N1 . . . . -1.1(4) ?
C2 N3 C5 C6 . . . . 94.2(5) ?
C3 N1 N2 C2 . . . . -178.2(4) ?
C3 N1 C1 Ir1 . . . . -5.8(6) ?
C3 N1 C1 N3 . . . . 178.1(4) ?
C5 N3 C1 Ir1 . . . . 2.1(5) ?
C5 N3 C1 N1 . . . . 178.5(3) ?
C5 N3 C2 N2 . . . . -179.1(4) ?
C5 C6 C7 C8 . . . . 176.8(4) ?
C5 C6 C11 C10 . . . . -177.4(4) ?
C6 C7 C8 C9 . . . . 1.0(7) ?
C7 C6 C11 C10 . . . . 0.2(6) ?
C7 C8 C9 C10 . . . . -0.4(7) ?
C8 C9 C10 C11 . . . . -0.3(7) ?
C9 C10 C11 C6 . . . . 0.4(7) ?
C11 C6 C7 C8 . . . . -0.9(6) ?
C12 P1 C18 C19 . . . . -44.8(3) ?
C12 P1 C18 C23 . . . . -173.8(3) ?
C12 P1 C24 C25 . . . . -82.2(3) ?
C12 P1 C24 C29 . . . . 46.4(3) ?
C12 C13 C14 C15 . . . . -56.1(5) ?
C13 C12 C17 C16 . . . . -58.2(4) ?
C13 C14 C15 C16 . . . . 55.2(5) ?
C14 C15 C16 C17 . . . . -55.6(5) ?
C15 C16 C17 C12 . . . . 56.4(4) ?
C17 C12 C13 C14 . . . . 57.9(4) ?
C18 P1 C12 C13 . . . . 169.6(3) ?
C18 P1 C12 C17 . . . . -58.4(3) ?
C18 P1 C24 C25 . . . . 25.4(3) ?
C18 P1 C24 C29 . . . . 153.9(3) ?
C18 C19 C20 C21 . . . . 56.4(5) ?
C19 C18 C23 C22 . . . . 55.0(4) ?
C19 C20 C21 C22 . . . . -56.5(5) ?
C20 C21 C22 C23 . . . . 55.7(5) ?
C21 C22 C23 C18 . . . . -55.0(5) ?
C23 C18 C19 C20 . . . . -55.5(4) ?
C24 P1 C12 C13 . . . . -82.5(3) ?
C24 P1 C12 C17 . . . . 49.5(3) ?
C24 P1 C18 C19 . . . . -157.8(3) ?
C24 P1 C18 C23 . . . . 73.2(3) ?
C24 C25 C26 C27 . . . . -56.0(5) ?
C25 C24 C29 C28 . . . . -59.2(4) ?
C25 C26 C27 C28 . . . . 53.7(5) ?
C26 C27 C28 C29 . . . . -53.4(5) ?
C27 C28 C29 C24 . . . . 57.1(5) ?
C29 C24 C25 C26 . . . . 58.0(5) ?
C30 C31 C32 C33 . . . . 62.9(10) ?
C30* C31 C32 C33* . . . . 85.2(11) ?
C31 C30 C37 C36 . . . . -87.9(14) ?
C31 C30* C37* C36* . . . . -48.1(15) ?
C31 C32 C33 C34 . . . . 12.7(10) ?
C31 C32 C33* C34 . . . . -24.8(8) ?
C32 C33 C34 Ir1 . . . . -1.4(9) ?
C32 C33 C34 C35 . . . . -83.2(8) ?
C32 C33* C34 Ir1 . . . . 34.8(7) ?
C32 C33* C34 C35 . . . . -50.7(9) ?
C33 C34 C35 Ir1 . . . . 109.4(4) ?
C33 C34 C35 C36 . . . . -0.3(10) ?
C33* C34 C35 Ir1 . . . . 102.5(6) ?
C33* C34 C35 C36* . . . . 1.7(9) ?
C34 C35 C36 C37 . . . . 54.3(12) ?
C34 C35 C36* C37* . . . . 92.0(9) ?
C35 C36 C37 C30 . . . . 25.9(12) ?
C35 C36* C37* C30* . . . . -34.3(12) ?
C37 C30 C31 Ir1 . . . . 105.7(12) ?
C37 C30 C31 C32 . . . . -1.0(15) ?
C37* C30* C31 Ir1 . . . . 103.3(12) ?
C37* C30* C31 C32 . . . . 0.6(18) ?