#------------------------------------------------------------------------------
#$Date: 2024-10-01 05:27:14 +0300 (Tue, 01 Oct 2024) $
#$Revision: 294955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572726.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_1572726
loop_
_publ_author_name
'Lerch, Timothy G.'
'Gau, Michael'
'Albert, Daniel R.'
'Rajaseelan, Edward'
_publ_section_title
;
[(1,2,5,6-\h)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I)
tetrafluoridoborate dichloromethane hemisolvate
;
_journal_coeditor_code TK4109
_journal_issue 9
_journal_name_full IUCrData
_journal_paper_doi 10.1107/S2414314624009416
_journal_volume 9
_journal_year 2024
_chemical_formula_iupac
'[Ir (C8 H12) (C8 H15 N3) (C18 H15 P)] B F4, 0.5C H2 Cl2'
_chemical_formula_moiety 'C34 H42 Ir N3 P +, B F4 -, 0.5(C H2 Cl2)'
_chemical_formula_sum 'C34.5 H43 B Cl F4 Ir N3 P'
_chemical_formula_weight 845.17
_chemical_name_systematic
'[(1,2,5,6-\h)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate'
_space_group_crystal_system monoclinic
_space_group_IT_number 9
_space_group_name_Hall 'C -2yc'
_space_group_name_H-M_alt 'C 1 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 91.4236(14)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.19118(17)
_cell_length_b 13.5580(2)
_cell_length_c 38.8216(7)
_cell_measurement_reflns_used 42032
_cell_measurement_temperature 100
_cell_measurement_theta_max 28.2280
_cell_measurement_theta_min 2.0740
_cell_volume 6940.95(18)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 (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 100.0(4)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_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 0.0561
_diffrn_reflns_av_unetI/netI 0.0543
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 51
_diffrn_reflns_limit_l_min -51
_diffrn_reflns_number 71611
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.319
_diffrn_reflns_theta_min 2.099
_exptl_absorpt_coefficient_mu 4.021
_exptl_absorpt_correction_T_max 0.09721
_exptl_absorpt_correction_T_min 0.07178
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.618
_exptl_crystal_description plate
_exptl_crystal_F_000 3368
_exptl_crystal_size_max 0.17
_exptl_crystal_size_mid 0.11
_exptl_crystal_size_min 0.02
_exptl_crystal_size_rad 0.813
_refine_diff_density_max 1.909
_refine_diff_density_min -1.420
_refine_ls_abs_structure_details
;
Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.078
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 889
_refine_ls_number_reflns 16962
_refine_ls_number_restraints 558
_refine_ls_restrained_S_all 1.067
_refine_ls_R_factor_all 0.0532
_refine_ls_R_factor_gt 0.0506
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+71.6254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1316
_refine_ls_wR_factor_ref 0.1331
_reflns_number_gt 16233
_reflns_number_total 16962
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tk4109.cif
_cod_data_source_block I
_cod_original_cell_volume 6940.96(18)
_cod_original_sg_symbol_H-M 'C c'
_cod_original_formula_sum 'C34.5 H43 B1 Cl1 F4 Ir1 N3 P1'
_cod_database_code 1572726
_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 -16 15 488.766 67.6887 4
0 -16 16 414.747 63.9993 4
0 -16 17 196.547 53.6548 4
0 -16 18 222.921 53.9283 4
0 -16 19 611.724 74.5611 4
0 -16 20 373.497 61.1820 4
0 -16 21 304.624 58.8488 4
0 -16 22 451.021 66.8944 4
0 -16 23 294.843 56.8607 4
0 -16 24 154.830 51.6987 4
0 -14 16 1286.00 103.805 4
0 -14 17 210.320 51.5328 4
0 -14 18 242.989 51.2451 4
0 -14 19 222.021 49.9183 4
0 -14 20 617.848 72.0090 4
0 -14 21 293.960 58.9604 4
0 -14 22 1089.23 96.9959 4
0 -14 23 181.583 49.9501 4
0 -14 24 24.3684 38.9011 4
0 -14 25 79.8780 39.4405 9
0 -14 25 155.686 50.0367 4
0 -14 26 854.345 79.3200 9
0 -14 26 864.208 87.5019 4
0 -14 27 137.862 49.5107 4
0 -14 27 137.031 41.4340 9
0 -14 28 475.490 67.7942 4
0 -14 28 450.364 59.5956 9
0 -14 29 29.7409 41.2602 4
0 -14 29 21.9519 38.9771 7
0 -14 29 93.4220 42.3534 9
0 -14 30 124.458 49.7483 4
0 -14 30 221.072 52.7815 7
0 -14 31 125.754 50.0494 4
0 -14 31 227.041 54.0343 7
0 -14 32 609.109 73.8306 4
0 -14 32 538.452 73.4362 7
0 -12 16 361.384 56.7325 4
0 -12 17 1004.77 88.6659 4
0 -12 18 165.191 43.3954 4
0 -12 19 39.1461 38.6772 4
0 -12 20 205.408 47.6657 4
0 -12 21 1032.35 92.1499 4
0 -12 22 297.878 52.9347 4
0 -12 23 383.049 58.0224 4
0 -12 24 66.1125 33.8745 9
0 -12 24 52.5282 38.5056 4
0 -12 25 356.611 50.5659 9
0 -12 25 288.709 53.1435 4
0 -12 26 66.8097 37.4818 9
0 -12 26 150.057 46.6011 4
0 -12 27 790.842 73.3699 9
0 -12 27 780.803 81.6661 4
0 -12 28 204.578 49.2056 4
0 -12 28 112.998 40.3984 9
0 -12 28 125.884 46.7334 7
0 -12 29 124.952 38.3751 9
0 -12 29 115.549 44.8179 4
0 -12 29 69.7509 43.6809 7
0 -12 30 42.5715 33.4507 9
0 -12 30 72.7082 43.7116 4
0 -12 30 66.3245 41.7843 7
0 -12 31 406.001 55.4250 9
0 -12 31 461.884 65.0429 4
0 -12 31 485.695 67.5572 7
0 -12 32 116.102 39.6456 9
0 -12 32 29.0213 42.3812 4
0 -12 32 114.155 48.9832 7
0 -12 33 672.719 78.3578 4
0 -12 33 584.377 75.2746 7
0 -12 34-4.26625 42.1511 4
0 -12 34 8.59538 42.4617 7
0 -12 35 60.6066 46.8191 4
0 -12 35 43.3543 41.5764 7
0 -12 36 96.6882 49.4994 4
0 -12 36 61.2799 43.3949 7
0 -12 37 427.114 68.3334 4
0 -12 37 433.009 67.5604 7
0 -12 38 63.0140 42.8634 4
0 -12 38 26.7977 42.2536 7
0 -10 0 615.327 43.8833 14
0 -10 1 1938.02 103.619 14
0 -10 -1 1846.36 104.050 14
0 -10 -2 1765.88 97.7530 1
0 -10 -2 1783.75 97.0835 14
0 -10 2 1622.02 93.9902 14
0 -10 -3 875.751 55.6047 1
0 -10 -3 756.895 54.2453 14
0 -10 3 853.747 52.7982 14
0 -10 -4 1176.36 68.1756 1
0 -10 -4 999.277 66.9932 14
0 -10 -5 1456.14 79.3761 1
0 -10 -5 1213.35 78.6994 14
0 -10 -6 1217.59 68.8576 1
0 -10 -6 1012.15 69.3739 14
0 -10 -7 1936.38 105.660 1
0 -10 -8 1932.39 104.955 1
0 -10 -9 1773.72 97.2159 1
0 -10 10 438.754 35.6881 11
0 -10 -10 356.424 31.8963 1
0 -10 11 1136.96 67.4280 11
0 -10 -11 1059.35 64.4660 1
0 -10 12 919.934 61.9642 11
0 -10 -12 1140.35 62.5400 1
0 -10 13 1029.21 64.0062 11
0 -10 -13 1087.07 62.8265 1
0 -10 14 927.246 63.1550 11
0 -10 -14 1245.87 64.6326 1
0 -10 15 786.165 71.1297 4
0 -10 16 425.434 54.2769 4
0 -10 17 1007.86 83.0776 4
0 -10 18 1254.95 96.2899 4
0 -10 19 54.0638 33.9144 4
0 -10 20 522.076 60.5137 4
0 -10 -21 579.131 45.8099 5
0 -10 21 676.445 68.2713 4
0 -10 -22 360.903 36.3117 5
0 -10 22 473.135 57.6849 4
0 -10 23 665.207 70.8306 4
0 -10 -23 652.897 51.7247 5
0 -10 24 238.517 48.5131 4
0 -10 24 354.463 45.5472 9
0 -10 25 211.246 47.7760 4
0 -10 25 212.444 37.9632 9
0 -10 26 116.063 46.0541 4
0 -10 26 216.100 40.2532 9
0 -10 26 210.221 46.2437 7
0 -10 27 1016.77 89.5331 4
0 -10 27 1039.79 81.9429 9
0 -10 27 962.763 90.2426 7
0 -10 28 640.247 62.8763 9
0 -10 28 595.925 70.1573 7
0 -10 29 276.179 44.5866 9
0 -10 29 286.985 52.6237 7
0 -10 30 371.118 48.9072 9
0 -10 30 309.854 55.5145 7
0 -10 31 389.849 50.0645 9
0 -10 31 363.541 56.8628 7
0 -10 32 277.876 45.3923 9
0 -10 32 238.950 50.5939 7
0 -10 33 324.846 48.2373 9
0 -10 33 384.881 60.9277 7
0 -10 34 405.567 52.4721 9
0 -10 34 309.251 58.7968 7
0 -10 35-4.07027 39.4727 7
0 -10 36 231.162 54.1882 7
0 -10 37 288.976 58.4718 7
0 -10 38 327.106 58.0556 7
0 -10 39 86.1762 46.2384 7
0 -10 40 244.670 55.7473 7
0 -10 41 79.9774 42.7038 7
0 -10 42 121.533 47.7013 7
0 -10 43 177.919 54.2509 7
0 -8 0 856.203 55.3269 14
0 -8 0 902.097 61.7387 10
0 -8 -1 1136.44 70.8069 14
0 -8 1 1267.66 71.2838 14
0 -8 1 1325.49 78.6534 10
0 -8 -1 1214.37 83.2488 2
0 -8 2 1521.03 84.9838 14
0 -8 -2 1572.74 87.0541 14
0 -8 -2 1705.92 99.9143 2
0 -8 2 1530.29 91.9968 10
0 -8 -3 5346.27 271.581 1
0 -8 3 5640.86 270.511 14
0 -8 -3 5171.83 271.973 14
0 -8 -3 6100.28 286.207 2
0 -8 3 5774.81 278.862 10
0 -8 -4 480.191 36.3120 1
0 -8 -4 427.646 35.8359 14
0 -8 4 541.259 35.3037 14
0 -8 -4 444.846 44.6114 2
0 -8 4 539.367 42.2671 10
0 -8 -5 188.744 21.8535 1
0 -8 -5 243.875 31.5855 2
0 -8 -6 1621.44 88.7695 1
0 -8 -6 1670.28 99.9472 2
0 -8 6 1595.51 94.3625 10
0 -8 -7 4211.86 209.832 1
0 -8 -7 4627.06 223.065 2
0 -8 7 3977.33 215.789 10
0 -8 -8 1248.84 72.0470 1
0 -8 8 1380.80 80.1745 10
0 -8 -9 2084.45 113.189 1
0 -8 9 2385.13 122.385 10
0 -8 -10 1292.90 70.9391 1
0 -8 10 1257.14 72.5664 11
0 -8 -11 581.807 40.2021 1
0 -8 11 631.106 42.2910 11
0 -8 -12 740.772 45.5179 1
0 -8 12 688.872 45.7336 11
0 -8 12 752.849 52.4364 10
0 -8 -13 5760.62 277.154 1
0 -8 13 5902.95 285.622 10
0 -8 13 5508.17 277.799 11
0 -8 14 528.242 41.0242 10
0 -8 -14 393.134 35.0066 5
0 -8 14 510.146 53.1373 4
0 -8 -15 891.934 59.8843 5
0 -8 15 1085.08 65.2648 10
0 -8 -16 909.374 61.6482 5
0 -8 16 1125.91 66.9953 10
0 -8 -17 1939.76 110.768 5
0 -8 17 2136.79 114.229 10
0 -8 -18 354.989 35.4450 5
0 -8 18 484.816 38.8752 10
0 -8 -19 2467.83 134.218 5
0 -8 19 2510.55 135.144 10
0 -8 -20 109.766 23.0974 5
0 -8 20 74.7724 29.4602 9
0 -8 20 71.1192 20.0886 10
0 -8 -21 45.9318 20.7110 5
0 -8 21 37.9544 26.4048 9
0 -8 21 29.6715 17.5935 10
0 -8 22 488.505 50.3227 9
0 -8 -22 447.213 41.5718 5
0 -8 23 1754.60 107.951 9
0 -8 -23 1584.26 98.0107 5
0 -8 24 46.9514 32.6090 7
0 -8 24 32.2697 29.0374 9
0 -8 -24 20.3818 22.8907 5
0 -8 25 1420.78 102.781 7
0 -8 25 1436.38 94.7423 9
0 -8 -25 1276.73 85.8496 5
0 -8 26 662.095 67.8811 7
0 -8 26 679.862 59.9624 9
0 -8 -26 678.987 55.4926 5
0 -8 27 102.367 34.9371 7
0 -8 27 110.928 31.4307 9
0 -8 -27 113.542 27.7748 5
0 -8 28 157.652 42.0204 7
0 -8 28 133.612 33.2936 9
0 -8 -28 168.095 31.4710 5
0 -8 29 1610.63 114.457 7
0 -8 29 1683.48 105.142 9
0 -8 -29 1404.39 97.0440 5
0 -8 30 38.1392 38.2925 7
0 -8 30 72.9756 33.8783 9
0 -8 -30 51.6676 27.7125 5
0 -8 31 469.500 62.1757 7
0 -8 31 512.747 52.1428 9
0 -8 -31 436.259 48.0200 5
0 -8 32 258.812 50.9891 7
0 -8 32 258.859 42.1581 9
0 -8 -32 309.773 41.3415 5
0 -8 33 355.284 54.8080 7
0 -8 33 384.655 46.5027 9
0 -8 -33 349.907 44.2909 5
0 -8 34 104.501 42.6519 7
0 -8 -34 64.0145 30.5852 5
0 -8 34 66.1796 31.8499 9
0 -8 35 776.085 67.6310 9
0 -8 35 832.861 81.2205 7
0 -8 -35 722.189 66.3198 5
0 -8 35 696.577 79.2767 4
0 -8 36 65.4576 32.9301 9
0 -8 36 81.5313 41.5903 7
0 -8 -36 57.3027 31.6309 5
0 -8 36 15.6768 43.2694 4
0 -8 37-3.95519 38.8544 7
0 -8 37 18.5630 31.3161 9
0 -8 37 83.7463 47.0775 4
0 -8 38 149.046 45.6181 7
0 -8 38 227.033 53.7547 4
0 -8 39 549.456 69.7062 7
0 -8 39 494.257 70.1248 4
0 -8 40 83.4034 43.2802 7
0 -8 40 50.1597 45.2586 4
0 -8 41 254.509 55.2878 7
0 -8 41 258.318 56.1582 4
0 -8 42 90.3560 44.7356 7
0 -8 42 90.0459 48.8022 4
0 -8 43 34.8607 38.9248 7
0 -8 43-4.33693 42.0656 4
0 -8 44 105.672 47.9420 7
0 -8 44 56.9699 43.7174 4
0 -8 45 195.361 52.4872 7
0 -8 45 185.740 54.6791 4
0 -8 46 58.1325 42.2614 7
0 -8 46-17.8143 45.5906 4
0 -6 0 90.6589 22.8280 2
0 -6 0 89.0615 18.7782 3
0 -6 0 86.1301 13.6855 14
0 -6 0 69.4429 21.8011 4
0 -6 -1 931.763 61.0689 3
0 -6 1 1075.39 67.1814 2
0 -6 -1 946.151 64.3408 2
0 -6 1 1076.26 62.8595 3
0 -6 1 980.498 60.0688 10
0 -6 -1 837.602 62.7964 4
0 -6 1 1088.79 67.1569 4
0 -6 -1 832.897 54.4136 14
0 -6 1 1045.10 55.1891 14
0 -6 -2 1282.59 81.1062 3
0 -6 -2 1368.44 84.7182 2
0 -6 2 1540.86 88.2589 2
0 -6 2 1417.25 80.7379 10
0 -6 -2 1357.68 85.0075 4
0 -6 2 1568.16 88.1504 4
0 -6 2 1494.51 83.2323 3
0 -6 -2 1253.35 75.3128 14
0 -6 2 1474.72 75.0580 14
0 -6 -3 4316.15 203.746 3
0 -6 3 4095.58 208.719 2
0 -6 -3 4112.75 205.561 2
0 -6 3 4010.48 202.689 3
0 -6 3 3676.02 199.220 10
0 -6 3 3754.26 205.595 4
0 -6 -3 4238.79 206.755 4
0 -6 3 3836.71 193.778 14
0 -6 -4 1879.81 96.9801 1
0 -6 -4 1902.51 107.304 4
0 -6 4 1767.74 107.706 4
0 -6 4 1741.42 103.312 3
0 -6 4 1776.43 101.283 10
0 -6 -4 2039.53 107.193 2
0 -6 4 1864.84 109.850 2
0 -6 -4 1968.93 104.929 3
0 -6 -5 395.777 35.2286 2
0 -6 5 339.801 37.0937 2
0 -6 -5 386.738 27.2992 1
0 -6 5 319.044 35.1843 8
0 -6 5 374.347 33.2187 3
0 -6 5 333.006 30.2543 10
0 -6 5 370.241 37.5918 4
0 -6 -5 344.968 35.0606 4
0 -6 6 196.446 27.7048 8
0 -6 6 154.435 23.7482 3
0 -6 -6 167.913 18.0206 1
0 -6 6 173.555 22.7006 10
0 -6 -6 184.074 25.4314 2
0 -6 -6 168.142 26.1678 4
0 -6 6 131.204 26.6701 4
0 -6 7 3387.78 175.694 8
0 -6 7 3006.49 171.228 6
0 -6 7 3534.48 174.133 3
0 -6 -7 3280.81 163.774 1
0 -6 7 3421.89 169.724 10
0 -6 -7 3345.20 172.899 2
0 -6 -7 3386.87 175.667 4
0 -6 7 3212.94 176.687 4
0 -6 8 1139.70 72.2042 8
0 -6 8 1121.71 69.3143 6
0 -6 8 1194.10 70.3653 3
0 -6 -8 1036.44 59.5266 1
0 -6 8 1169.13 66.0784 10
0 -6 -8 1040.70 67.6272 2
0 -6 -8 993.874 69.6606 4
0 -6 9 4544.83 238.227 8
0 -6 9 4623.19 236.016 6
0 -6 -9 4359.81 228.245 5
0 -6 9 4474.98 235.953 3
0 -6 -9 4975.19 226.857 1
0 -6 9 4449.05 227.057 11
0 -6 9 4478.41 231.434 10
0 -6 -9 5207.78 237.084 2
0 -6 -9 5036.09 239.730 4
0 -6 -10 431.554 40.1988 4
0 -6 10 499.517 42.0673 8
0 -6 -10 399.345 41.6524 7
0 -6 -10 409.698 29.5369 1
0 -6 10 506.311 31.5373 11
0 -6 10 529.790 36.3361 10
0 -6 10 515.841 40.7604 3
0 -6 10 507.517 40.3163 6
0 -6 -10 336.113 31.0466 5
0 -6 -10 408.042 36.5365 2
0 -6 -11 632.492 51.1738 4
0 -6 11 701.839 53.2138 8
0 -6 -11 624.118 54.4226 7
0 -6 11 791.409 46.9824 10
0 -6 11 725.217 41.5643 11
0 -6 -11 625.640 39.9609 1
0 -6 11 661.142 49.6426 3
0 -6 -11 668.881 47.9274 2
0 -6 -11 601.730 43.1621 5
0 -6 11 760.651 50.9086 6
0 -6 -12 90.2416 22.7706 2
0 -6 12 160.174 24.9344 6
0 -6 -12 112.951 19.0683 5
0 -6 12 144.667 23.6816 3
0 -6 -12 67.8848 23.3840 4
0 -6 12 111.200 18.9686 10
0 -6 -13 7882.93 368.894 2
0 -6 13 7689.62 370.607 6
0 -6 -13 7009.52 363.034 5
0 -6 -13 7804.08 373.454 4
0 -6 13 7568.00 365.297 10
0 -6 13 7306.26 370.669 3
0 -6 14 1803.87 103.190 3
0 -6 -14 1706.98 102.954 4
0 -6 -14 1621.71 94.4576 5
0 -6 -14 1780.20 99.3618 2
0 -6 14 1800.54 96.7114 10
0 -6 -15 1849.50 102.636 5
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16 2 -3 489.348 67.3250 14
16 2 -3 472.599 61.0319 10
16 2 -3 581.288 65.8764 1
16 2 -2 305.203 54.9927 1
16 2 -2 300.516 55.5885 14
16 2 -2 309.898 50.2005 10
16 2 -1 139.761 44.8195 1
16 2 -1 137.678 43.6418 14
16 2 -1 87.9755 38.5246 10
16 2 0 473.009 60.5657 1
16 2 0 318.747 58.5075 14
16 2 0 312.722 51.4481 10
16 2 1 571.829 66.7391 1
16 2 1 449.427 64.6386 14
16 2 1 496.994 60.0009 10
16 2 2 700.876 71.7203 1
16 2 2 672.460 75.2980 14
16 2 2 487.517 61.2764 10
16 2 3 451.194 59.6805 1
16 2 3 307.481 57.8917 14
16 2 3 382.713 53.5980 10
16 2 4 162.179 46.8119 1
16 2 4 91.5437 43.9963 14
16 2 4 110.767 38.8241 10
16 2 5 160.237 49.2280 1
16 2 5 166.348 47.6684 14
16 2 5 197.894 41.9162 10
16 2 6 363.062 58.7471 1
16 2 6 331.613 58.5168 14
16 2 6 328.193 49.8565 10
16 2 7 421.101 61.3299 1
16 2 7 366.280 60.0819 14
16 2 7 398.470 53.7478 10
16 2 8 326.852 56.0618 1
16 2 8 293.587 46.9160 10
16 2 8 345.757 57.1965 14
-16 2 -9 125.978 56.9650 5
16 2 9 148.759 47.6116 1
16 2 9 136.049 37.8234 10
16 2 9 156.763 48.4554 14
-16 2 -10 120.406 58.3086 5
16 2 10 86.7243 46.5492 1
16 2 10 119.762 37.9178 10
16 2 10 179.889 48.8135 14
16 2 11 265.577 56.3983 14
-16 2 -11 498.630 79.2252 5
16 2 11 410.715 61.0304 1
16 2 12 475.134 64.9958 14
-16 2 -12 269.313 72.3064 5
16 2 12 414.725 61.7361 1
16 2 13 295.611 56.9054 14
-16 2 -13 343.753 74.8450 5
16 2 13 380.452 60.4999 1
16 2 14 186.280 48.9594 14
-16 2 -14 182.969 64.7433 5
16 2 14 156.422 49.5726 1
-16 2 -15 233.898 66.5488 5
16 2 15 111.261 47.5249 1
-16 2 -16 210.609 64.1513 5
16 2 16 223.757 55.5032 1
-16 2 -17 354.359 74.4928 5
16 2 17 339.114 61.3946 1
-16 2 -18 268.131 70.5251 5
16 2 18 286.296 61.6031 1
-16 2 -19 216.526 65.1011 5
16 4 -19 259.197 59.1926 14
16 4 -19 134.869 49.4242 11
16 4 -19 133.035 50.8144 10
16 4 -18 514.024 72.3521 14
16 4 -18 552.995 73.8761 10
16 4 -17 8.33482 43.6875 10
16 4 -17 122.724 53.0125 14
16 4 -16 389.816 62.3474 10
16 4 -16 324.163 63.2095 14
16 4 -15 190.214 51.3055 10
16 4 -15 187.412 53.1746 14
16 4 -14 95.8859 42.3325 10
16 4 -14 119.445 46.0619 14
16 4 -13 118.242 46.3914 10
16 4 -13 171.627 52.1365 14
16 4 -12 873.981 89.4833 14
16 4 -12 860.291 85.8983 10
16 4 -11 76.9376 42.9721 10
16 4 -11 182.336 50.4476 14
16 4 -10 269.957 52.8668 10
16 4 -10 150.849 49.3657 14
16 4 -9 187.915 49.9724 10
16 4 -9 269.909 56.2905 14
16 4 -8 178.558 47.3729 10
16 4 -7 106.905 43.6069 10
16 4 -6 678.550 73.6657 10
16 4 -5 177.121 49.1660 10
16 4 -4 64.3949 40.4883 10
16 4 -3 499.884 62.7908 10
16 4 -2 656.531 71.0682 10
16 4 -1 129.132 49.8925 14
16 4 -1 34.8174 37.9366 10
16 4 0 536.273 65.9039 1
16 4 0 482.575 69.6578 14
16 4 0 411.054 59.3643 10
16 4 1 530.570 65.5796 1
16 4 1 455.966 66.2792 14
16 4 1 486.583 61.0573 10
16 4 2 99.9474 42.6031 1
16 4 2 161.419 48.0544 14
16 4 2 74.8857 40.9919 10
16 4 3 376.355 57.0831 1
16 4 3 326.373 58.7414 14
16 4 3 236.468 47.7299 10
16 4 4 809.838 79.6224 1
16 4 4 767.330 83.3340 14
16 4 4 750.464 75.1097 10
16 4 5 151.931 46.8150 1
16 4 5 111.219 46.8898 14
16 4 5 219.443 45.3638 10
16 4 6 269.272 54.0039 1
16 4 6 234.619 53.9831 14
16 4 6 187.840 45.2757 10
16 4 7 274.948 55.9813 1
16 4 7 248.389 49.2091 10
16 4 7 291.927 58.2948 14
-16 4 -8 135.389 58.8475 5
16 4 8 203.166 52.3484 1
16 4 8 165.041 44.5397 10
16 4 8 242.549 52.6528 14
-16 4 -9 114.112 59.1461 5
16 4 9 164.004 51.9591 1
16 4 9 153.560 43.0892 10
16 4 9 185.040 51.4790 14
-16 4 -10 713.131 91.1346 5
16 4 10 799.100 81.5444 1
16 4 10 598.202 67.2385 10
16 4 10 657.316 78.3993 14
-16 4 -11 212.545 62.6329 5
16 4 11 283.531 55.0830 14
-16 4 -12 147.313 59.6586 5
16 4 12 49.2888 44.0840 14
-16 4 -13 228.977 64.5612 5
16 4 13 200.937 56.0531 14
-16 4 -14 457.586 79.9527 5
-16 4 -15 48.9787 54.1437 5
-16 4 -16 440.351 76.6632 5
16 4 17 172.306 59.6905 1
16 6 -14 37.1932 42.5601 10
16 6 -14 22.0756 43.1091 14
16 6 -13 359.727 63.7343 10
16 6 -13 460.565 67.4797 14
16 6 -12 275.230 59.5657 10
16 6 -12 257.950 55.9963 14
16 6 -11 661.395 74.3330 10
16 6 -11 538.896 72.1879 14
16 6 -10 166.690 48.0880 10
16 6 -10 116.822 46.9606 14
16 6 -9 82.5591 42.6927 10
16 6 -9 107.751 44.8308 14
16 6 -8 136.473 46.6034 10
16 6 -8 120.390 47.5280 14
16 6 -7 575.670 70.8058 10
16 6 -7 595.880 73.8401 14
16 6 -6 248.970 52.3833 10
16 6 -6 260.709 54.4844 14
16 6 -5 411.196 59.8340 10
16 6 -5 392.347 60.7232 14
16 6 -4 30.2705 39.4078 10
16 6 -4 29.8238 40.5497 14
16 6 -3 161.566 45.1650 10
16 6 -3 106.387 47.0880 14
16 6 -2 186.923 48.6699 10
16 6 -2 220.979 53.7043 14
16 6 -1 568.438 68.8319 10
16 6 -1 573.423 73.4449 14
16 6 0 177.405 47.9731 10
16 6 0 190.895 52.6581 14
16 6 1 128.630 43.4829 10
16 6 1 84.7791 46.5261 14
16 6 2 58.4706 41.2567 10
16 6 2-16.9527 46.0210 14
16 6 3 461.711 63.1694 10
16 6 4 314.099 55.9715 10
16 6 5 655.256 73.1390 10
16 6 6 67.6686 41.2457 10
16 6 7 24.7696 37.6481 10
16 6 9 638.309 79.1273 1
16 6 10 285.613 62.6839 14
16 6 10 366.009 64.7777 1
16 6 11 332.565 64.5135 14
16 6 11 450.953 66.8478 1
17 -3 -11 58.2680 44.3386 14
17 -3 -11 40.7883 43.4557 11
17 -3 -11 67.5348 40.2021 10
17 -3 -10 271.600 55.8250 14
17 -3 -10 297.882 55.5668 11
17 -3 -10 370.909 57.0994 10
17 -3 -9 195.288 48.6933 14
17 -3 -9 253.919 52.2337 11
17 -3 -9 212.958 48.4701 10
17 -3 -8 116.689 45.3987 14
17 -3 -8 66.5293 41.8336 11
17 -3 -8 92.7724 40.4785 10
17 -3 -7 369.923 57.3564 14
17 -3 -7 227.875 51.8048 11
17 -3 -7 206.808 46.8543 10
17 -3 -6 315.006 54.9868 14
17 -3 -6 240.276 49.7877 10
17 -3 -6 385.150 59.5130 11
17 -3 -6 347.705 51.8502 1
17 -3 -5 163.746 45.2191 14
17 -3 -5 97.9529 43.9166 11
17 -3 -5 89.6589 37.5912 10
17 -3 -5 173.043 40.7125 1
17 -3 -4 157.765 46.0301 14
17 -3 -4 208.493 48.8175 11
17 -3 -4 135.839 40.7666 10
17 -3 -4 154.083 43.8802 1
17 -3 -3 449.480 61.7931 14
17 -3 -3 401.080 60.7544 11
17 -3 -3 539.236 61.8053 1
17 -3 -2 184.874 46.9104 14
17 -3 -2 242.294 47.6478 1
17 -3 -1 134.459 44.1771 14
17 -3 -1 142.147 43.3938 1
17 -3 0 310.272 54.5149 14
17 -3 0 380.935 56.0214 1
17 -3 1 271.057 52.0875 14
17 -3 1 373.522 55.9916 1
17 -3 2 108.974 41.4135 14
17 -3 2 144.963 45.2783 1
17 -3 3 323.215 55.6194 14
17 -3 3 464.962 59.7221 1
17 -3 4 263.681 50.7495 14
17 -3 4 272.894 52.4546 1
17 -3 5 95.4585 40.8988 14
17 -3 5 16.8732 37.9890 1
17 -3 6 248.272 48.1392 14
17 -3 6 304.635 53.7668 1
17 -3 7 298.158 52.3728 14
17 -3 7 391.237 57.0685 1
17 -3 8 75.4470 38.9238 14
17 -3 8 106.041 46.0473 1
17 -1 -14 769.836 84.4108 14
17 -1 -14 661.453 79.1943 10
17 -1 -14 764.684 83.9508 11
17 -1 -13 227.835 54.3564 14
17 -1 -13 221.618 53.9347 11
17 -1 -13 189.370 50.3972 10
17 -1 -12 355.454 60.0772 14
17 -1 -12 277.654 55.9915 11
17 -1 -12 218.866 49.0788 10
17 -1 -11 90.1460 46.0738 14
17 -1 -11 80.0333 42.5784 10
17 -1 -11 95.6237 47.9685 11
17 -1 -10 348.470 59.1138 14
17 -1 -10 299.896 59.3547 11
17 -1 -10 360.319 57.1242 10
17 -1 -9 134.668 47.2740 14
17 -1 -9 40.5970 42.2714 11
17 -1 -9 129.403 44.2458 10
17 -1 -8 883.995 88.2605 14
17 -1 -8 967.766 90.6786 11
17 -1 -8 912.218 84.0931 10
17 -1 -7 132.351 46.7161 14
17 -1 -7 99.3229 43.4054 11
17 -1 -7 87.5133 40.8560 10
17 -1 -6 73.8347 42.6748 14
17 -1 -6 59.0031 38.6261 11
17 -1 -6 125.618 41.3472 10
17 -1 -6 114.819 43.6753 1
17 -1 -5 150.399 48.8537 14
17 -1 -5 90.9669 41.1338 10
17 -1 -5 215.402 48.4449 1
17 -1 -4 649.154 75.1624 14
17 -1 -4 675.897 69.8681 10
17 -1 -4 790.214 74.7625 1
17 -1 -3 84.4303 38.8448 10
17 -1 -3 172.005 49.4193 14
17 -1 -3 192.777 48.3999 1
17 -1 -2 412.821 63.7568 14
17 -1 -2 488.375 60.0081 10
17 -1 -2 629.819 67.0253 1
17 -1 -1 81.5277 36.2243 10
17 -1 -1 43.2737 42.3886 14
17 -1 -1 69.9275 44.4576 1
17 -1 0 83.1093 36.7776 10
17 -1 0 187.731 50.5420 14
17 -1 0 188.505 48.3189 1
17 -1 1 171.036 51.0342 14
17 -1 1 224.463 49.5430 1
17 -1 2 717.582 76.7081 14
17 -1 2 758.224 77.9826 1
17 -1 3 187.696 47.8976 14
17 -1 3 184.781 48.3027 1
17 -1 4 243.805 51.2424 14
17 -1 4 225.881 52.6801 1
17 -1 5 128.666 48.2691 14
17 -1 5 214.387 50.9968 1
17 -1 6 262.752 51.7547 14
17 -1 6 376.984 58.7436 1
17 -1 7 201.415 49.6636 14
17 -1 7 184.690 50.4803 1
17 -1 8 552.221 68.4370 14
17 -1 8 575.906 71.7277 1
17 -1 9 243.025 48.7614 14
17 -1 9 152.404 49.0466 1
17 -1 10 109.926 42.5647 14
17 -1 10 157.354 47.1337 1
17 -1 11 200.485 50.2750 14
17 -1 11 132.296 49.2268 1
17 1 -14 698.115 83.0341 14
17 1 -14 927.312 90.1620 11
17 1 -14 769.634 83.6778 10
17 1 -13 133.826 49.7567 14
17 1 -13 255.192 55.7853 11
17 1 -13 209.393 50.8833 10
17 1 -12 305.544 59.3979 14
17 1 -12 290.878 57.2991 11
17 1 -12 289.888 52.9654 10
17 1 -11 171.154 52.2594 14
17 1 -11 76.2495 45.0956 11
17 1 -11 93.7214 44.7190 10
17 1 -10 535.357 70.7038 14
17 1 -10 387.842 61.6896 10
17 1 -9 98.0499 41.5409 10
17 1 -9 224.615 53.9550 14
17 1 -8 1132.06 100.213 14
17 1 -8 963.510 88.8884 10
17 1 -7 49.2091 40.8175 10
17 1 -7 161.777 51.2789 14
17 1 -6 48.4870 38.1453 10
17 1 -6 118.312 46.2417 14
17 1 -5 88.7774 42.1521 10
17 1 -5 146.888 49.3889 14
17 1 -4 842.709 83.4124 14
17 1 -4 602.630 70.9961 10
17 1 -4 703.792 74.3060 1
17 1 -3 132.873 43.7192 10
17 1 -3 132.772 46.2215 14
17 1 -3 172.465 47.1938 1
17 1 -2 573.005 71.2928 14
17 1 -2 551.039 64.5984 10
17 1 -2 644.389 69.9788 1
17 1 -1 135.949 47.8839 1
17 1 -1 61.5349 41.1706 10
17 1 -1 114.831 46.3051 14
17 1 0 192.940 50.4667 1
17 1 0 127.884 41.9517 10
17 1 0 175.425 48.9325 14
17 1 1 137.632 48.0324 1
17 1 1 182.837 45.6984 10
17 1 1 146.213 48.4885 14
17 1 2 742.760 76.6434 1
17 1 2 770.903 71.9106 10
17 1 2 671.657 77.0904 14
17 1 3 261.640 51.2229 1
17 1 3 223.542 43.9135 10
17 1 3 258.001 51.2521 14
17 1 4 296.409 52.9855 1
17 1 4 120.927 38.1612 10
17 1 4 244.330 49.5340 14
17 1 5 244.437 54.2281 1
17 1 5 131.616 49.2022 14
17 1 6 353.586 57.3756 1
17 1 6 289.888 54.2734 14
17 1 7 182.335 49.9563 1
17 1 7 181.909 50.4830 14
17 1 8 662.108 74.5586 1
17 1 8 535.537 70.9808 14
17 1 9 243.665 54.1497 1
17 1 9 192.313 50.7718 14
17 1 10 100.307 46.3335 1
17 1 10 93.8923 44.7944 14
17 1 11 127.189 50.4790 1
17 1 11 132.616 47.3978 14
17 3 -11 7.75398 41.2314 10
17 3 -10 313.889 57.1661 10
17 3 -9 230.605 52.3742 10
17 3 -9 245.792 59.1121 14
17 3 -8 97.0725 41.2553 10
17 3 -8 126.515 49.7283 14
17 3 -7 261.940 51.0754 10
17 3 -7 190.765 53.1136 14
17 3 -6 339.822 56.2411 10
17 3 -6 366.576 62.6382 14
17 3 -5 93.8780 41.5891 10
17 3 -5 188.940 50.8357 14
17 3 -4 146.445 44.7111 10
17 3 -4 226.785 53.4809 14
17 3 -3 423.608 60.2636 10
17 3 -3 541.443 70.7744 14
17 3 -2 233.971 48.7261 10
17 3 -2 275.959 56.2499 14
17 3 -1 145.067 45.7900 1
17 3 -1 79.4193 39.1724 10
17 3 -1 143.896 48.9568 14
17 3 0 407.504 59.9886 1
17 3 0 262.865 50.7402 10
17 3 0 396.792 60.7782 14
17 3 1 434.241 60.2852 1
17 3 1 508.568 67.0103 14
17 3 2 58.6591 40.9999 1
17 3 2 113.961 41.4177 10
17 3 2 92.1671 42.8331 14
17 3 3 537.658 66.0018 1
17 3 3 431.750 58.9618 10
17 3 3 355.201 61.8575 14
17 3 4 303.333 53.7347 1
17 3 4 286.147 48.1691 10
17 3 5 96.8209 43.1181 1
17 3 5 133.447 42.6326 10
17 3 5 99.7600 45.8711 14
17 3 6 153.439 50.1537 1
17 3 6 264.121 47.8348 10
17 3 6 273.956 55.5746 14
17 3 7 441.271 64.1680 1
17 3 7 293.194 51.0595 10
17 3 7 364.738 60.2289 14
17 3 8 76.0046 43.8499 1
17 3 8 132.270 45.9283 14
17 3 8 53.4245 36.3249 10
17 3 9 132.156 48.5062 14
0 0 0 0.00 0.00 0
TITL 99708a_pl_om100_bkg1_2ur in C2
REM C2 (#5 in standard setting)
CELL 0.71073 13.191176 13.558041 38.821564 90.0000 91.4236 90.0000
ZERR 9.00 0.000169 0.000198 0.000667 0.0000 0.0014 0.0000
LATT -7
SYMM -x, y,-z
SFAC C H B N F P Ir
UNIT 288.00 378.00 9.00 27.00 36.00 9.00 9.00
REM CrysAlisPro recorded range (K): Min=99.7; max=100.3; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 83657
_shelx_res_file
;
TITL 99708.res in Cc
99708.res
created by SHELXL-2018/3 at 13:45:45 on 20-Sep-2024
CELL 0.71073 13.191176 13.558041 38.821564 90 91.4236 90
ZERR 8 0.000169 0.000198 0.000667 0 0.0014 0
LATT -7
SYMM +X,-Y,0.5+Z
SFAC C H B Cl F Ir N P
UNIT 276 344 8 8 32 8 24 8
EQIV $1 -0.5+X,1.5-Y,-0.5+Z
EQIV $2 -1+X,+Y,+Z
EQIV $3 -0.5+X,-0.5+Y,+Z
SIMU 0.005 0.01 2 Cl1 Cl2 C35
SIMU 0.005 0.01 2 C27" > C34'
SIMU 0.005 0.01 2 N1' > C2'
SIMU 0.005 0.01 2 C21 > C26
SIMU 0.005 0.01 2 C27 > C34
SIMU 0.005 0.01 2 C9' > C14'
SIMU 0.005 0.01 2 C15' > C20'
SIMU 0.005 0.01 2 C21' > C26'
DFIX 1.39 0.01 C9 C10 C11 C10 C12 C11 C13 C12 C14 C13 C9 C14 C16 C15 C17 =
C16 C18 C17 C19 C18 C20 C19 C20 C15 C26 C21 C26 C25 C25 C24 C24 C23 C23 C22 =
C22 C21 C22' C21' C23' C22' C24' C23' C25' C24' C26' C25' C26' C21' C9' =
C14' C14' C13' C13' C12' C12' C11' C11' C10' C9' C10' C20' C15' C16' C15' =
C17' C16' C18' C17' C19' C18' C20' C19'
DFIX 1.38 0.01 N2' N1' N2 N1
DFIX 1.38 0.01 C32 C31 C28 C27 C28' C27' C32' C31' C32" C31" C27" C28" N1 =
C1 N3 C1 N3 C2 N3' C1' N1' C1' N2' N1'
DFIX 1.45 0.01 N3 C5 N1 C3 N3' C5' N1' C3'
DFIX 1.54 0.01 C7 C6 C8 C6 C6 C5 C4 C3 C7' C6' C6' C5' C8' C6' C4' C3' C33 =
C32 C34 C33 C34 C27 C29 C28 C30 C29 C31 C30 C29" C28" C29' C28' C30" C29" =
C30' C29' C27" C34" C34' C27' C34" C33" C34' C33' C33" C32" C33' C32' C31" =
C30" C31' C30'
DFIX 1.28 0.01 N2 C2 N2' C2'
L.S. 4 0 0
PLAN 13
TEMP -173.1(4)
CONF
HTAB C2 F8_$1
HTAB C19 F1_$2
HTAB C2' F5_$3
HTAB C13' F2_$3
HTAB C18' F8
HTAB C33" F3_$2
list 8
MORE -1
BOND $H
fmap 2 53
acta
TWIN -1 0 0 0 -1 0 0.146 0 1 -4
OMIT 0 0 4
OMIT 3 1 4
OMIT -1 1 2
OMIT -2 2 1
OMIT -3 1 -4
OMIT 2 2 -1
REM
REM
REM
WGHT 0.069900 71.625389
BASF 0.01058 0.02579 0.14123
FVAR 0.19447
IR1 6 0.126592 0.606447 0.293739 11.00000 0.01982 0.01556 =
0.03129 0.00364 -0.00146 -0.00217
P1 8 0.017811 0.473837 0.284446 11.00000 0.01982 0.01546 =
0.02472 0.00042 0.00178 -0.00098
N1 7 -0.028030 0.766339 0.280640 11.00000 0.03271 0.01613 =
0.02637 -0.00259 0.00038 0.00084
N2 7 -0.078607 0.823140 0.256095 11.00000 0.04197 0.02263 =
0.03428 -0.00270 -0.00471 0.01216
N3 7 0.028718 0.721536 0.231690 11.00000 0.02939 0.02536 =
0.02775 0.00595 0.00159 0.00498
C1 1 0.036964 0.701628 0.266247 11.00000 0.02493 0.02273 =
0.02989 -0.00069 0.00291 0.00080
C2 1 -0.043011 0.794178 0.227324 11.00000 0.04272 0.02613 =
0.03908 0.01058 -0.00130 0.00558
AFIX 43
H2 2 -0.063878 0.820010 0.205533 11.00000 -1.20000
AFIX 0
C3 1 -0.048162 0.776038 0.317042 11.00000 0.03927 0.02052 =
0.02756 -0.00388 -0.00318 0.00671
AFIX 23
H3A 2 -0.043268 0.846280 0.323848 11.00000 -1.20000
H3B 2 0.003272 0.738623 0.330679 11.00000 -1.20000
AFIX 0
C4 1 -0.154597 0.736737 0.324767 11.00000 0.05547 0.03784 =
0.04494 0.00565 0.02841 0.01282
AFIX 137
H4A 2 -0.205463 0.774253 0.311413 11.00000 -1.50000
H4B 2 -0.167214 0.744030 0.349407 11.00000 -1.50000
H4C 2 -0.158926 0.666890 0.318403 11.00000 -1.50000
AFIX 0
C5 1 0.080403 0.665712 0.205227 11.00000 0.04359 0.04165 =
0.03330 0.00264 0.01211 -0.00631
AFIX 23
H5A 2 0.032635 0.616715 0.195117 11.00000 -1.20000
H5B 2 0.137623 0.629090 0.216148 11.00000 -1.20000
AFIX 0
C6 1 0.121055 0.730179 0.176292 11.00000 0.05551 0.05058 =
0.04196 0.01667 0.01037 0.00838
AFIX 13
H6 2 0.063574 0.768541 0.165669 11.00000 -1.20000
AFIX 0
C7 1 0.202021 0.802576 0.189950 11.00000 0.05531 0.06160 =
0.06300 0.01855 0.01201 -0.00949
AFIX 137
H7A 2 0.172294 0.846075 0.207149 11.00000 -1.50000
H7B 2 0.226990 0.842240 0.170837 11.00000 -1.50000
H7C 2 0.258462 0.765626 0.200583 11.00000 -1.50000
AFIX 0
C8 1 0.166012 0.663142 0.148794 11.00000 0.09098 0.05330 =
0.05873 0.01851 0.04316 0.00203
AFIX 137
H8A 2 0.225101 0.628311 0.158588 11.00000 -1.50000
H8B 2 0.186795 0.703188 0.129176 11.00000 -1.50000
H8C 2 0.114887 0.615061 0.141036 11.00000 -1.50000
AFIX 0
C9 1 0.054141 0.407063 0.245750 11.00000 0.02715 0.01568 =
0.02097 0.00411 0.00315 0.00421
C10 1 0.151171 0.419532 0.232461 11.00000 0.02689 0.03087 =
0.04192 0.00681 0.00624 0.00652
AFIX 43
H10 2 0.197890 0.463963 0.243160 11.00000 -1.20000
AFIX 0
C11 1 0.178428 0.366502 0.203575 11.00000 0.03032 0.03921 =
0.04266 -0.00013 0.00955 0.01224
AFIX 43
H11 2 0.244340 0.374900 0.194700 11.00000 -1.20000
AFIX 0
C12 1 0.111505 0.301425 0.187349 11.00000 0.04787 0.04601 =
0.02927 -0.00570 0.00562 0.01925
AFIX 43
H12 2 0.130642 0.266107 0.167400 11.00000 -1.20000
AFIX 0
C13 1 0.015935 0.289129 0.200945 11.00000 0.04787 0.02996 =
0.04181 -0.01191 -0.01423 0.00659
AFIX 43
H13 2 -0.029812 0.243165 0.190576 11.00000 -1.20000
AFIX 0
C14 1 -0.014168 0.343100 0.229587 11.00000 0.03164 0.03555 =
0.03301 -0.00500 -0.00055 -0.00071
AFIX 43
H14 2 -0.080860 0.336111 0.237949 11.00000 -1.20000
AFIX 0
C15 1 -0.117806 0.499256 0.275751 11.00000 0.02652 0.01386 =
0.02277 -0.00312 -0.00516 -0.00698
C16 1 -0.143825 0.550346 0.245701 11.00000 0.02859 0.01673 =
0.02809 0.00508 0.00542 0.00141
AFIX 43
H16 2 -0.091624 0.567276 0.230348 11.00000 -1.20000
AFIX 0
C17 1 -0.242757 0.577611 0.237208 11.00000 0.03599 0.03057 =
0.03563 0.00683 0.00053 -0.00353
AFIX 43
H17 2 -0.258423 0.611738 0.216376 11.00000 -1.20000
AFIX 0
C18 1 -0.318680 0.553307 0.260256 11.00000 0.02296 0.03168 =
0.04561 0.00005 -0.00647 -0.00203
AFIX 43
H18 2 -0.386644 0.573259 0.255525 11.00000 -1.20000
AFIX 0
C19 1 -0.295388 0.500182 0.290028 11.00000 0.01424 0.03504 =
0.04312 0.00401 0.00317 0.00304
AFIX 43
H19 2 -0.347643 0.482538 0.305264 11.00000 -1.20000
AFIX 0
C20 1 -0.194769 0.472575 0.297607 11.00000 0.01121 0.03045 =
0.03128 0.00128 -0.00116 -0.00654
AFIX 43
H20 2 -0.179276 0.435424 0.317807 11.00000 -1.20000
AFIX 0
C21 1 0.021887 0.378975 0.318308 11.00000 0.02629 0.01502 =
0.02929 -0.00330 -0.00356 -0.00487
C22 1 -0.017399 0.402677 0.350333 11.00000 0.02623 0.02241 =
0.03089 -0.00073 0.00163 -0.00336
AFIX 43
H22 2 -0.048227 0.465012 0.353977 11.00000 -1.20000
AFIX 0
C23 1 -0.010716 0.333283 0.376996 11.00000 0.02566 0.02946 =
0.03149 0.00135 -0.00020 -0.00532
AFIX 43
H23 2 -0.037786 0.348646 0.398802 11.00000 -1.20000
AFIX 0
C24 1 0.034750 0.242698 0.372019 11.00000 0.02524 0.02758 =
0.03403 0.00519 -0.00458 -0.00453
AFIX 43
H24 2 0.039152 0.196453 0.390379 11.00000 -1.20000
AFIX 0
C25 1 0.073999 0.219311 0.340162 11.00000 0.02467 0.02154 =
0.03373 0.00567 -0.00307 -0.00301
AFIX 43
H25 2 0.105186 0.157088 0.336635 11.00000 -1.20000
AFIX 0
C26 1 0.067346 0.287455 0.313520 11.00000 0.02421 0.01664 =
0.03165 -0.00022 0.00056 -0.00410
AFIX 43
H26 2 0.094157 0.271452 0.291731 11.00000 -1.20000
AFIX 0
C27 1 0.248900 0.509139 0.314120 11.00000 0.02698 0.01994 =
0.04463 0.00033 -0.00496 -0.00397
AFIX 13
H27 2 0.236442 0.437273 0.310055 11.00000 -1.20000
AFIX 0
C28 1 0.196603 0.547867 0.341272 11.00000 0.02734 0.01981 =
0.04448 0.00140 -0.00584 -0.00823
AFIX 13
H28 2 0.153493 0.498441 0.353200 11.00000 -1.20000
AFIX 0
C29 1 0.230054 0.633819 0.364271 11.00000 0.02935 0.02791 =
0.04601 -0.00216 -0.00531 -0.00641
AFIX 23
H29E 2 0.280905 0.609749 0.381471 11.00000 -1.20000
H29F 2 0.170805 0.658096 0.376937 11.00000 -1.20000
AFIX 0
C30 1 0.275874 0.720038 0.344217 11.00000 0.02632 0.02992 =
0.05167 0.00215 -0.00647 -0.00545
AFIX 23
H30E 2 0.348691 0.706864 0.340667 11.00000 -1.20000
H30F 2 0.270654 0.781127 0.358030 11.00000 -1.20000
AFIX 0
C31 1 0.222184 0.735747 0.309042 11.00000 0.02871 0.02844 =
0.05609 0.00487 -0.00883 -0.00932
AFIX 13
H31 2 0.187367 0.800936 0.306441 11.00000 -1.20000
AFIX 0
C32 1 0.256019 0.696766 0.278804 11.00000 0.02535 0.03279 =
0.05305 0.00943 -0.00537 -0.00770
AFIX 13
H32 2 0.242738 0.739168 0.258104 11.00000 -1.20000
AFIX 0
C33 1 0.347210 0.626973 0.275666 11.00000 0.03284 0.03324 =
0.05455 0.00290 -0.00079 -0.00414
AFIX 23
H33E 2 0.344202 0.596074 0.252558 11.00000 -1.20000
H33F 2 0.410206 0.666569 0.277279 11.00000 -1.20000
AFIX 0
C34 1 0.353466 0.544908 0.302948 11.00000 0.03300 0.02396 =
0.04986 0.00029 0.00053 -0.00238
AFIX 23
H34E 2 0.391385 0.488371 0.293545 11.00000 -1.20000
H34F 2 0.391836 0.569651 0.323416 11.00000 -1.20000
AFIX 0
IR1' 6 -0.017152 0.527887 0.481101 11.00000 0.01531 0.01899 =
0.04216 0.00879 0.00690 0.00322
P1' 8 0.122075 0.429361 0.495664 11.00000 0.01399 0.01995 =
0.03010 0.00288 0.00277 0.00213
N1' 7 -0.180421 0.376124 0.495549 11.00000 0.02243 0.02465 =
0.03552 0.00560 0.00814 -0.00675
N2' 7 -0.239839 0.337898 0.521066 11.00000 0.02387 0.03214 =
0.03570 0.00817 0.00619 -0.00687
N3' 7 -0.135194 0.447336 0.543173 11.00000 0.02029 0.02786 =
0.03445 -0.00067 0.00386 0.00037
C1' 1 -0.114204 0.445359 0.508807 11.00000 0.02048 0.02444 =
0.03299 0.00234 0.00914 0.00087
C2' 1 -0.211365 0.379412 0.549175 11.00000 0.02323 0.03279 =
0.03555 0.00646 0.00519 -0.00169
AFIX 43
H2' 2 -0.238496 0.365732 0.571106 11.00000 -1.20000
AFIX 0
C3' 1 -0.192053 0.343798 0.460276 11.00000 0.03406 0.02348 =
0.03306 0.00942 0.00025 0.00387
AFIX 23
H3'A 2 -0.154780 0.389443 0.445232 11.00000 -1.20000
H3'B 2 -0.264699 0.346570 0.453304 11.00000 -1.20000
AFIX 0
C4' 1 -0.152613 0.238435 0.454973 11.00000 0.03808 0.02909 =
0.03365 0.00074 -0.00398 -0.00652
AFIX 137
H4'A 2 -0.152985 0.223221 0.430292 11.00000 -1.50000
H4'B 2 -0.196430 0.191661 0.466804 11.00000 -1.50000
H4'C 2 -0.083257 0.233195 0.464439 11.00000 -1.50000
AFIX 0
C5' 1 -0.079181 0.505383 0.568627 11.00000 0.02634 0.03631 =
0.03205 -0.00518 -0.00358 -0.00030
AFIX 23
H5'A 2 -0.038642 0.555407 0.556500 11.00000 -1.20000
H5'B 2 -0.031256 0.461458 0.581277 11.00000 -1.20000
AFIX 0
C6' 1 -0.145489 0.558040 0.594767 11.00000 0.03842 0.04339 =
0.04932 -0.00635 0.00799 0.01131
AFIX 13
H6' 2 -0.190953 0.508128 0.605391 11.00000 -1.20000
AFIX 0
C7' 1 -0.211655 0.635989 0.576640 11.00000 0.04830 0.06360 =
0.08114 -0.01960 -0.00575 0.02947
AFIX 137
H7'A 2 -0.170537 0.673526 0.560546 11.00000 -1.50000
H7'B 2 -0.239346 0.680841 0.593824 11.00000 -1.50000
H7'C 2 -0.267439 0.603502 0.563944 11.00000 -1.50000
AFIX 0
C8' 1 -0.075912 0.601024 0.623134 11.00000 0.04962 0.06592 =
0.06755 -0.01027 0.00191 0.00837
AFIX 137
H8'A 2 -0.033369 0.548473 0.633063 11.00000 -1.50000
H8'B 2 -0.117160 0.630035 0.641178 11.00000 -1.50000
H8'C 2 -0.032677 0.652074 0.613316 11.00000 -1.50000
AFIX 0
C9' 1 0.098007 0.300101 0.505653 11.00000 0.01917 0.01673 =
0.04487 0.00530 -0.00141 -0.00005
C10' 1 0.041028 0.279069 0.534400 11.00000 0.02241 0.01622 =
0.04445 0.00371 0.00096 0.00324
AFIX 43
H10' 2 0.020521 0.331859 0.548732 11.00000 -1.20000
AFIX 0
C11' 1 0.013178 0.183840 0.542842 11.00000 0.02267 0.02246 =
0.04885 0.00779 0.00581 0.00234
AFIX 43
H11' 2 -0.022872 0.171862 0.563307 11.00000 -1.20000
AFIX 0
C12' 1 0.037652 0.106255 0.521602 11.00000 0.02354 0.01765 =
0.05053 0.00788 0.00343 0.00031
AFIX 43
H12' 2 0.014961 0.041275 0.526352 11.00000 -1.20000
AFIX 0
C13' 1 0.096509 0.125431 0.492980 11.00000 0.02412 0.01784 =
0.05168 0.00191 0.00213 0.00361
AFIX 43
H13' 2 0.117328 0.072206 0.478898 11.00000 -1.20000
AFIX 0
C14' 1 0.125239 0.221141 0.484705 11.00000 0.02144 0.01866 =
0.05001 0.00006 0.00044 -0.00404
AFIX 43
H14' 2 0.163557 0.232828 0.464712 11.00000 -1.20000
AFIX 66
C15' 1 0.188890 0.470844 0.534777 11.00000 0.03116 0.02896 =
0.03062 0.00188 0.00433 0.00020
C16' 1 0.176861 0.566753 0.546649 11.00000 0.03363 0.02908 =
0.03706 0.00116 0.00260 0.00029
AFIX 43
H16' 2 0.131411 0.610397 0.534945 11.00000 -1.20000
AFIX 65
C17' 1 0.231331 0.598803 0.575645 11.00000 0.04027 0.03598 =
0.03859 -0.00330 0.00165 -0.00433
AFIX 43
H17' 2 0.223110 0.664352 0.583759 11.00000 -1.20000
AFIX 65
C18' 1 0.297831 0.534945 0.592770 11.00000 0.04639 0.04572 =
0.03773 -0.00898 0.00138 0.00038
AFIX 43
H18' 2 0.335059 0.556851 0.612587 11.00000 -1.20000
AFIX 65
C19' 1 0.309861 0.439037 0.580898 11.00000 0.04393 0.04258 =
0.03809 0.00120 0.00030 0.00140
AFIX 43
H19' 2 0.355311 0.395393 0.592602 11.00000 -1.20000
AFIX 65
C20' 1 0.255391 0.406985 0.551902 11.00000 0.04183 0.03431 =
0.03235 0.00379 -0.00069 -0.00010
AFIX 43
H20' 2 0.263613 0.341436 0.543788 11.00000 -1.20000
AFIX 0
C21' 1 0.219726 0.428329 0.463821 11.00000 0.01899 0.01700 =
0.03376 -0.00059 -0.00318 0.00881
C22' 1 0.313981 0.472877 0.468722 11.00000 0.02045 0.02354 =
0.03528 0.00645 0.00302 0.00606
AFIX 43
H22' 2 0.331499 0.501210 0.490445 11.00000 -1.20000
AFIX 0
C23' 1 0.382864 0.476445 0.442220 11.00000 0.02525 0.02902 =
0.04077 0.00651 0.00631 0.00735
AFIX 43
H23' 2 0.446755 0.507547 0.445894 11.00000 -1.20000
AFIX 0
C24' 1 0.358681 0.434797 0.410453 11.00000 0.02892 0.02586 =
0.03698 0.00712 0.00522 0.01201
AFIX 43
H24' 2 0.406335 0.436642 0.392515 11.00000 -1.20000
AFIX 0
C25' 1 0.264957 0.390428 0.404836 11.00000 0.03212 0.02457 =
0.03478 0.00419 0.00054 0.01045
AFIX 43
H25' 2 0.248114 0.360703 0.383286 11.00000 -1.20000
AFIX 0
C26' 1 0.196365 0.390370 0.431334 11.00000 0.02761 0.02056 =
0.03344 0.00158 -0.00362 0.00957
AFIX 43
H26' 2 0.130800 0.363305 0.427109 11.00000 -1.20000
AFIX 0
PART 2
C27" 1 0.044490 0.593009 0.433282 10.50000 0.02195 0.01658 =
0.03990 0.00582 0.00307 0.00472
AFIX 13
H27" 2 0.094819 0.551053 0.421195 10.50000 -1.20000
AFIX 0
PART 1
C27' 1 0.058435 0.604090 0.438469 10.50000 0.02206 0.01656 =
0.03978 0.00646 0.00335 0.00465
AFIX 13
H27' 2 0.116910 0.566659 0.429058 10.50000 -1.20000
AFIX 0
PART 2
C28" 1 0.081875 0.642249 0.461940 10.50000 0.02221 0.01685 =
0.03981 0.00582 0.00285 0.00327
AFIX 13
H28" 2 0.155691 0.631468 0.467104 10.50000 -1.20000
AFIX 0
PART 1
C28' 1 0.082657 0.657603 0.467638 10.50000 0.02225 0.01642 =
0.03939 0.00503 0.00237 0.00355
AFIX 13
H28' 2 0.154870 0.650793 0.475742 10.50000 -1.20000
AFIX 0
PART 2
C29" 1 0.039442 0.740132 0.475517 10.50000 0.02348 0.01849 =
0.04092 0.00389 0.00025 0.00379
AFIX 23
H29A 2 0.065259 0.794456 0.461125 10.50000 -1.20000
H29B 2 0.066450 0.750435 0.499266 10.50000 -1.20000
AFIX 0
PART 1
C29' 1 0.032771 0.756245 0.477556 10.50000 0.02400 0.01958 =
0.04065 0.00333 0.00017 0.00297
AFIX 23
H29C 2 0.084566 0.798620 0.489027 10.50000 -1.20000
H29D 2 0.009357 0.790267 0.456242 10.50000 -1.20000
AFIX 0
PART 2
C30" 1 -0.077603 0.747647 0.476010 10.50000 0.02094 0.02009 =
0.04102 0.00278 -0.00079 0.00292
AFIX 23
H30A 2 -0.097894 0.791605 0.494999 10.50000 -1.20000
H30B 2 -0.103419 0.776278 0.454033 10.50000 -1.20000
AFIX 0
PART 1
C30' 1 -0.057862 0.745064 0.501609 10.50000 0.02196 0.01984 =
0.04119 0.00358 0.00049 0.00391
AFIX 23
H30C 2 -0.033225 0.743225 0.525897 10.50000 -1.20000
H30D 2 -0.103938 0.802277 0.498748 10.50000 -1.20000
AFIX 0
PART 2
C31" 1 -0.123537 0.645003 0.481026 10.50000 0.01807 0.01675 =
0.04080 0.00360 0.00105 0.00590
AFIX 13
H31" 2 -0.170445 0.641916 0.500841 10.50000 -1.20000
AFIX 0
PART 1
C31' 1 -0.115553 0.649171 0.492838 10.50000 0.01903 0.01739 =
0.04151 0.00294 0.00130 0.00416
AFIX 13
H31' 2 -0.162071 0.631098 0.511784 10.50000 -1.20000
AFIX 0
PART 2
C32" 1 -0.155297 0.587549 0.453540 10.50000 0.01889 0.01727 =
0.04135 0.00360 0.00127 0.00624
AFIX 13
H32" 2 -0.218744 0.549300 0.457543 10.50000 -1.20000
AFIX 0
PART 1
C32' 1 -0.150470 0.611070 0.461794 10.50000 0.01919 0.01718 =
0.04091 0.00419 0.00121 0.00589
AFIX 13
H32' 2 -0.216670 0.575259 0.462433 10.50000 -1.20000
AFIX 0
PART 2
C33" 1 -0.136182 0.610521 0.415479 10.50000 0.02106 0.01749 =
0.04004 0.00453 0.00270 0.00701
AFIX 23
H33A 2 -0.186797 0.659426 0.407114 10.50000 -1.20000
H33B 2 -0.145913 0.549543 0.401763 10.50000 -1.20000
AFIX 0
PART 1
C33' 1 -0.126763 0.661372 0.427354 10.50000 0.02194 0.01796 =
0.04165 0.00534 0.00091 0.00497
AFIX 23
H33C 2 -0.183783 0.650139 0.410755 10.50000 -1.20000
H33D 2 -0.120251 0.733366 0.431049 10.50000 -1.20000
AFIX 0
PART 2
C34" 1 -0.028840 0.651211 0.409546 10.50000 0.02225 0.01757 =
0.04039 0.00609 0.00336 0.00503
AFIX 23
H34A 2 -0.010514 0.642505 0.385159 10.50000 -1.20000
H34B 2 -0.025872 0.722383 0.415180 10.50000 -1.20000
AFIX 0
PART 1
C34' 1 -0.028253 0.621675 0.412031 10.50000 0.02253 0.01711 =
0.04084 0.00536 0.00267 0.00593
AFIX 23
H34C 2 -0.043514 0.558716 0.400071 10.50000 -1.20000
H34D 2 -0.004811 0.669095 0.394547 10.50000 -1.20000
AFIX 0
PART 0
CL1 4 0.577072 0.527768 0.615940 11.00000 0.07624 0.13342 =
0.09749 0.03003 0.00430 0.01323
CL2 4 0.485166 0.473362 0.677993 11.00000 0.15171 0.06309 =
0.10445 0.01175 0.01884 0.02325
C35 1 0.586352 0.462288 0.654748 11.00000 0.11142 0.09513 =
0.11049 0.02565 0.00386 0.01465
AFIX 23
H35A 2 0.597467 0.391625 0.649642 11.00000 -1.20000
H35B 2 0.645995 0.486389 0.668252 11.00000 -1.20000
AFIX 0
F1 5 0.570767 0.478380 0.362768 11.00000 0.06426 0.05651 =
0.03963 0.02135 0.00335 0.00164
F2 5 0.625335 0.509573 0.416860 11.00000 0.03124 0.15921 =
0.07344 -0.05244 0.01010 0.00877
F3 5 0.734622 0.451335 0.378553 11.00000 0.05729 0.06202 =
0.07007 0.00493 0.04361 0.01481
F4 5 0.609917 0.354854 0.398462 11.00000 0.07771 0.07121 =
0.10772 0.06417 0.04147 0.03106
B1 3 0.634939 0.449777 0.389268 11.00000 0.05495 0.06441 =
0.03878 0.01951 0.01710 0.03502
F5 5 0.248970 0.811038 0.625794 11.00000 0.04907 0.05113 =
0.03861 0.00116 0.01225 -0.01190
F6 5 0.417378 0.811401 0.612293 11.00000 0.05253 0.03998 =
0.04462 0.00466 0.01136 -0.00901
F7 5 0.368269 0.864286 0.664614 11.00000 0.12797 0.06524 =
0.06869 -0.02345 0.00893 -0.05687
F8 5 0.358882 0.703482 0.651715 11.00000 0.07826 0.06170 =
0.03240 0.00232 0.00372 -0.00855
B2 3 0.348427 0.797574 0.638566 11.00000 0.08746 0.03868 =
0.02712 0.00664 0.01414 -0.02203
HKLF 4
REM 99708.res in Cc
REM wR2 = 0.1331, GooF = S = 1.078, Restrained GooF = 1.067 for all data
REM R1 = 0.0506 for 16233 Fo > 4sig(Fo) and 0.0532 for all 16962 data
REM 889 parameters refined using 558 restraints
END
WGHT 0.0699 71.5864
REM Highest difference peak 1.909, deepest hole -1.420, 1-sigma level 0.168
Q1 1 -0.1792 0.5308 0.4805 11.00000 0.05 1.91
Q2 1 -0.0195 0.3728 0.4810 11.00000 0.05 1.76
Q3 1 -0.0216 0.2158 0.4800 11.00000 0.05 1.72
Q4 1 0.1305 0.5263 0.4797 11.00000 0.05 1.70
Q5 1 -0.0218 0.6051 0.2980 11.00000 0.05 1.57
Q6 1 0.2900 0.6029 0.2994 11.00000 0.05 1.55
Q7 1 -0.0200 0.7940 0.4806 11.00000 0.05 1.51
Q8 1 -0.0204 0.6404 0.4804 11.00000 0.05 1.50
Q9 1 -0.0191 0.3005 0.4812 11.00000 0.05 1.46
Q10 1 -0.0200 0.4647 0.4802 11.00000 0.05 1.43
Q11 1 0.5561 0.4308 0.6007 11.00000 0.05 1.41
Q12 1 0.1243 0.6071 0.3220 11.00000 0.05 1.41
Q13 1 -0.0216 0.7276 0.4798 11.00000 0.05 1.23
;
_shelx_res_checksum 25898
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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 0.12659(3) 0.60645(4) 0.29374(2) 0.02226(12) Uani d 1 . .
P P1 0.0178(3) 0.4738(3) 0.28445(10) 0.0200(7) Uani d 1 . .
N N1 -0.0280(10) 0.7663(8) 0.2806(3) 0.025(2) Uani d 1 . .
N N2 -0.0786(11) 0.8231(10) 0.2561(3) 0.033(3) Uani d 1 . .
N N3 0.0287(10) 0.7215(9) 0.2317(3) 0.027(3) Uani d 1 . .
C C1 0.0370(11) 0.7016(10) 0.2662(3) 0.026(3) Uani d 1 . .
C C2 -0.0430(13) 0.7942(11) 0.2273(4) 0.036(4) Uani d 1 . .
H H2 -0.063878 0.820010 0.205533 0.043 Uiso calc 1 . .
C C3 -0.0482(11) 0.7760(11) 0.3170(3) 0.029(3) Uani d 1 . .
H H3A -0.043268 0.846280 0.323848 0.035 Uiso calc 1 . .
H H3B 0.003272 0.738623 0.330679 0.035 Uiso calc 1 . .
C C4 -0.1546(13) 0.7367(14) 0.3248(5) 0.046(5) Uani d 1 . .
H H4A -0.205463 0.774253 0.311413 0.068 Uiso calc 1 . .
H H4B -0.167214 0.744030 0.349407 0.068 Uiso calc 1 . .
H H4C -0.158926 0.666890 0.318403 0.068 Uiso calc 1 . .
C C5 0.0804(15) 0.6657(12) 0.2052(4) 0.039(4) Uani d 1 . .
H H5A 0.032635 0.616715 0.195117 0.047 Uiso calc 1 . .
H H5B 0.137623 0.629090 0.216148 0.047 Uiso calc 1 . .
C C6 0.1211(15) 0.7302(13) 0.1763(4) 0.049(5) Uani d 1 . .
H H6 0.063574 0.768541 0.165669 0.059 Uiso calc 1 . .
C C7 0.2020(17) 0.8026(18) 0.1900(6) 0.060(6) Uani d 1 . .
H H7A 0.172294 0.846075 0.207149 0.090 Uiso calc 1 . .
H H7B 0.226990 0.842240 0.170837 0.090 Uiso calc 1 . .
H H7C 0.258462 0.765626 0.200583 0.090 Uiso calc 1 . .
C C8 0.166(2) 0.6631(16) 0.1488(6) 0.067(8) Uani d 1 . .
H H8A 0.225101 0.628311 0.158588 0.100 Uiso calc 1 . .
H H8B 0.186795 0.703188 0.129176 0.100 Uiso calc 1 . .
H H8C 0.114887 0.615061 0.141036 0.100 Uiso calc 1 . .
C C9 0.0541(9) 0.4071(9) 0.2458(3) 0.021(3) Uani d 1 . .
C C10 0.1512(11) 0.4195(11) 0.2325(4) 0.033(3) Uani d 1 . .
H H10 0.197890 0.463963 0.243160 0.040 Uiso calc 1 . .
C C11 0.1784(13) 0.3665(13) 0.2036(4) 0.037(4) Uani d 1 . .
H H11 0.244340 0.374900 0.194700 0.045 Uiso calc 1 . .
C C12 0.1115(12) 0.3014(13) 0.1873(4) 0.041(4) Uani d 1 . .
H H12 0.130642 0.266107 0.167400 0.049 Uiso calc 1 . .
C C13 0.0159(12) 0.2891(13) 0.2009(4) 0.040(4) Uani d 1 . .
H H13 -0.029812 0.243165 0.190576 0.048 Uiso calc 1 . .
C C14 -0.0142(12) 0.3431(12) 0.2296(4) 0.033(4) Uani d 1 . .
H H14 -0.080860 0.336111 0.237949 0.040 Uiso calc 1 . .
C C15 -0.1178(10) 0.4993(10) 0.2758(3) 0.021(3) Uani d 1 . .
C C16 -0.1438(10) 0.5503(10) 0.2457(3) 0.024(3) Uani d 1 . .
H H16 -0.091624 0.567276 0.230348 0.029 Uiso calc 1 . .
C C17 -0.2428(10) 0.5776(12) 0.2372(4) 0.034(4) Uani d 1 . .
H H17 -0.258423 0.611738 0.216376 0.041 Uiso calc 1 . .
C C18 -0.3187(11) 0.5533(12) 0.2603(4) 0.034(4) Uani d 1 . .
H H18 -0.386644 0.573259 0.255525 0.040 Uiso calc 1 . .
C C19 -0.2954(10) 0.5002(12) 0.2900(4) 0.031(3) Uani d 1 . .
H H19 -0.347643 0.482538 0.305264 0.037 Uiso calc 1 . .
C C20 -0.1948(8) 0.4726(11) 0.2976(4) 0.024(3) Uani d 1 . .
H H20 -0.179276 0.435424 0.317807 0.029 Uiso calc 1 . .
C C21 0.0219(11) 0.3790(9) 0.3183(3) 0.024(2) Uani d 1 . .
C C22 -0.0174(12) 0.4027(10) 0.3503(3) 0.026(2) Uani d 1 . .
H H22 -0.048227 0.465012 0.353977 0.032 Uiso calc 1 . .
C C23 -0.0107(11) 0.3333(9) 0.3770(4) 0.029(2) Uani d 1 . .
H H23 -0.037786 0.348646 0.398802 0.035 Uiso calc 1 . .
C C24 0.0347(11) 0.2427(10) 0.3720(4) 0.029(2) Uani d 1 . .
H H24 0.039152 0.196453 0.390379 0.035 Uiso calc 1 . .
C C25 0.0740(11) 0.2193(10) 0.3402(3) 0.027(2) Uani d 1 . .
H H25 0.105186 0.157088 0.336635 0.032 Uiso calc 1 . .
C C26 0.0673(11) 0.2875(8) 0.3135(4) 0.024(2) Uani d 1 . .
H H26 0.094157 0.271452 0.291731 0.029 Uiso calc 1 . .
C C27 0.2489(11) 0.5091(12) 0.3141(4) 0.031(3) Uani d 1 . .
H H27 0.236442 0.437273 0.310055 0.037 Uiso calc 1 . .
C C28 0.1966(12) 0.5479(10) 0.3413(4) 0.031(2) Uani d 1 . .
H H28 0.153493 0.498441 0.353200 0.037 Uiso calc 1 . .
C C29 0.2301(13) 0.6338(10) 0.3643(4) 0.035(3) Uani d 1 . .
H H29E 0.280905 0.609749 0.381471 0.041 Uiso calc 1 . .
H H29F 0.170805 0.658096 0.376937 0.041 Uiso calc 1 . .
C C30 0.2759(13) 0.7200(12) 0.3442(4) 0.036(3) Uani d 1 . .
H H30E 0.348691 0.706864 0.340667 0.043 Uiso calc 1 . .
H H30F 0.270654 0.781127 0.358030 0.043 Uiso calc 1 . .
C C31 0.2222(12) 0.7357(13) 0.3090(4) 0.038(3) Uani d 1 . .
H H31 0.187367 0.800936 0.306441 0.045 Uiso calc 1 . .
C C32 0.2560(12) 0.6968(12) 0.2788(4) 0.037(3) Uani d 1 . .
H H32 0.242738 0.739168 0.258104 0.045 Uiso calc 1 . .
C C33 0.3472(13) 0.6270(12) 0.2757(5) 0.040(3) Uani d 1 . .
H H33E 0.344202 0.596074 0.252558 0.048 Uiso calc 1 . .
H H33F 0.410206 0.666569 0.277279 0.048 Uiso calc 1 . .
C C34 0.3535(11) 0.5449(11) 0.3029(4) 0.036(3) Uani d 1 . .
H H34E 0.391385 0.488371 0.293545 0.043 Uiso calc 1 . .
H H34F 0.391836 0.569651 0.323416 0.043 Uiso calc 1 . .
Ir Ir1' -0.01715(3) 0.52789(4) 0.48110(2) 0.02538(13) Uani d 1 . .
P P1' 0.1221(3) 0.4294(3) 0.49566(10) 0.0213(7) Uani d 1 . .
N N1' -0.1804(9) 0.3761(9) 0.4955(3) 0.027(2) Uani d 1 . .
N N2' -0.2398(10) 0.3379(10) 0.5211(3) 0.030(2) Uani d 1 . .
N N3' -0.1352(9) 0.4473(10) 0.5432(3) 0.027(2) Uani d 1 . .
C C1' -0.1142(10) 0.4454(10) 0.5088(3) 0.026(2) Uani d 1 . .
C C2' -0.2114(12) 0.3794(12) 0.5492(4) 0.030(2) Uani d 1 . .
H H2' -0.238496 0.365732 0.571106 0.037 Uiso calc 1 . .
C C3' -0.1921(13) 0.3438(10) 0.4603(3) 0.030(3) Uani d 1 . .
H H3'A -0.154780 0.389443 0.445232 0.036 Uiso calc 1 . .
H H3'B -0.264699 0.346570 0.453304 0.036 Uiso calc 1 . .
C C4' -0.1526(13) 0.2384(10) 0.4550(4) 0.034(4) Uani d 1 . .
H H4'A -0.152985 0.223221 0.430292 0.051 Uiso calc 1 . .
H H4'B -0.196430 0.191661 0.466804 0.051 Uiso calc 1 . .
H H4'C -0.083257 0.233195 0.464439 0.051 Uiso calc 1 . .
C C5' -0.0792(11) 0.5054(13) 0.5686(4) 0.032(3) Uani d 1 . .
H H5'A -0.038642 0.555407 0.556500 0.038 Uiso calc 1 . .
H H5'B -0.031256 0.461458 0.581277 0.038 Uiso calc 1 . .
C C6' -0.1455(13) 0.5580(14) 0.5948(4) 0.044(4) Uani d 1 . .
H H6' -0.190953 0.508128 0.605391 0.052 Uiso calc 1 . .
C C7' -0.2117(18) 0.6360(17) 0.5766(6) 0.064(7) Uani d 1 . .
H H7'A -0.170537 0.673526 0.560546 0.097 Uiso calc 1 . .
H H7'B -0.239346 0.680841 0.593824 0.097 Uiso calc 1 . .
H H7'C -0.267439 0.603502 0.563944 0.097 Uiso calc 1 . .
C C8' -0.0759(17) 0.601(2) 0.6231(6) 0.061(6) Uani d 1 . .
H H8'A -0.033369 0.548473 0.633063 0.092 Uiso calc 1 . .
H H8'B -0.117160 0.630035 0.641178 0.092 Uiso calc 1 . .
H H8'C -0.032677 0.652074 0.613316 0.092 Uiso calc 1 . .
C C9' 0.0980(11) 0.3001(9) 0.5057(3) 0.027(2) Uani d 1 . .
C C10' 0.0410(11) 0.2791(9) 0.5344(4) 0.028(2) Uani d 1 . .
H H10' 0.020521 0.331859 0.548732 0.033 Uiso calc 1 . .
C C11' 0.0132(12) 0.1838(9) 0.5428(4) 0.031(2) Uani d 1 . .
H H11' -0.022872 0.171862 0.563307 0.037 Uiso calc 1 . .
C C12' 0.0377(11) 0.1063(10) 0.5216(4) 0.031(2) Uani d 1 . .
H H12' 0.014961 0.041275 0.526352 0.037 Uiso calc 1 . .
C C13' 0.0965(12) 0.1254(10) 0.4930(4) 0.031(2) Uani d 1 . .
H H13' 0.117328 0.072206 0.478898 0.037 Uiso calc 1 . .
C C14' 0.1252(11) 0.2211(8) 0.4847(4) 0.030(2) Uani d 1 . .
H H14' 0.163557 0.232828 0.464712 0.036 Uiso calc 1 . .
C C15' 0.1889(8) 0.4708(7) 0.5348(2) 0.030(2) Uani d 1 . .
C C16' 0.1769(8) 0.5668(7) 0.5466(3) 0.033(3) Uani d 1 . .
H H16' 0.131411 0.610397 0.534945 0.040 Uiso calc 1 . .
C C17' 0.2313(9) 0.5988(6) 0.5756(3) 0.038(3) Uani d 1 . .
H H17' 0.223110 0.664352 0.583759 0.046 Uiso calc 1 . .
C C18' 0.2978(9) 0.5349(9) 0.5928(3) 0.043(3) Uani d 1 . .
H H18' 0.335059 0.556851 0.612587 0.052 Uiso calc 1 . .
C C19' 0.3099(9) 0.4390(8) 0.5809(3) 0.042(3) Uani d 1 . .
H H19' 0.355311 0.395393 0.592602 0.050 Uiso calc 1 . .
C C20' 0.2554(9) 0.4070(6) 0.5519(3) 0.036(3) Uani d 1 . .
H H20' 0.263613 0.341436 0.543788 0.043 Uiso calc 1 . .
C C21' 0.2197(9) 0.4283(10) 0.4638(3) 0.023(2) Uani d 1 . .
C C22' 0.3140(9) 0.4729(11) 0.4687(4) 0.026(2) Uani d 1 . .
H H22' 0.331499 0.501210 0.490445 0.032 Uiso calc 1 . .
C C23' 0.3829(11) 0.4764(12) 0.4422(3) 0.032(2) Uani d 1 . .
H H23' 0.446755 0.507547 0.445894 0.038 Uiso calc 1 . .
C C24' 0.3587(11) 0.4348(11) 0.4105(4) 0.031(2) Uani d 1 . .
H H24' 0.406335 0.436642 0.392515 0.037 Uiso calc 1 . .
C C25' 0.2650(10) 0.3904(11) 0.4048(4) 0.030(2) Uani d 1 . .
H H25' 0.248114 0.360703 0.383286 0.037 Uiso calc 1 . .
C C26' 0.1964(11) 0.3904(11) 0.4313(3) 0.027(2) Uani d 1 . .
H H26' 0.130800 0.363305 0.427109 0.033 Uiso calc 1 . .
C C27" 0.044(3) 0.593(3) 0.4333(10) 0.026(3) Uani d 0.5 A 2
H H27" 0.094819 0.551053 0.421195 0.031 Uiso calc 0.5 A 2
C C27' 0.058(3) 0.604(3) 0.4385(9) 0.026(3) Uani d 0.5 A 1
H H27' 0.116910 0.566659 0.429058 0.031 Uiso calc 0.5 A 1
C C28" 0.082(3) 0.642(3) 0.4619(10) 0.026(3) Uani d 0.5 A 2
H H28" 0.155691 0.631468 0.467104 0.032 Uiso calc 0.5 A 2
C C28' 0.083(3) 0.658(3) 0.4676(10) 0.026(3) Uani d 0.5 A 1
H H28' 0.154870 0.650793 0.475742 0.031 Uiso calc 0.5 A 1
C C29" 0.039(2) 0.740(3) 0.4755(13) 0.028(3) Uani d 0.5 A 2
H H29A 0.065259 0.794456 0.461125 0.033 Uiso calc 0.5 A 2
H H29B 0.066450 0.750435 0.499266 0.033 Uiso calc 0.5 A 2
C C29' 0.033(3) 0.756(3) 0.4776(12) 0.028(3) Uani d 0.5 A 1
H H29C 0.084566 0.798620 0.489027 0.034 Uiso calc 0.5 A 1
H H29D 0.009357 0.790267 0.456242 0.034 Uiso calc 0.5 A 1
C C30" -0.0776(19) 0.7476(18) 0.4760(9) 0.027(3) Uani d 0.5 A 2
H H30A -0.097894 0.791605 0.494999 0.033 Uiso calc 0.5 A 2
H H30B -0.103419 0.776278 0.454033 0.033 Uiso calc 0.5 A 2
C C30' -0.058(2) 0.7451(18) 0.5016(8) 0.028(3) Uani d 0.5 A 1
H H30C -0.033225 0.743225 0.525897 0.033 Uiso calc 0.5 A 1
H H30D -0.103938 0.802277 0.498748 0.033 Uiso calc 0.5 A 1
C C31" -0.124(2) 0.6450(18) 0.4810(8) 0.025(3) Uani d 0.5 A 2
H H31" -0.170445 0.641916 0.500841 0.030 Uiso calc 0.5 A 2
C C31' -0.116(3) 0.649(2) 0.4928(8) 0.026(3) Uani d 0.5 A 1
H H31' -0.162071 0.631098 0.511784 0.031 Uiso calc 0.5 A 1
C C32" -0.155(3) 0.588(2) 0.4535(6) 0.026(3) Uani d 0.5 A 2
H H32" -0.218744 0.549300 0.457543 0.031 Uiso calc 0.5 A 2
C C32' -0.150(3) 0.611(2) 0.4618(6) 0.026(3) Uani d 0.5 A 1
H H32' -0.216670 0.575259 0.462433 0.031 Uiso calc 0.5 A 1
C C33" -0.1362(18) 0.611(2) 0.4155(7) 0.026(3) Uani d 0.5 A 2
H H33A -0.186797 0.659426 0.407114 0.031 Uiso calc 0.5 A 2
H H33B -0.145913 0.549543 0.401763 0.031 Uiso calc 0.5 A 2
C C33' -0.127(2) 0.661(2) 0.4274(7) 0.027(3) Uani d 0.5 A 1
H H33C -0.183783 0.650139 0.410755 0.033 Uiso calc 0.5 A 1
H H33D -0.120251 0.733366 0.431049 0.033 Uiso calc 0.5 A 1
C C34" -0.0288(19) 0.651(2) 0.4095(9) 0.027(3) Uani d 0.5 A 2
H H34A -0.010514 0.642505 0.385159 0.032 Uiso calc 0.5 A 2
H H34B -0.025872 0.722383 0.415180 0.032 Uiso calc 0.5 A 2
C C34' -0.0283(19) 0.622(2) 0.4120(8) 0.027(3) Uani d 0.5 A 1
H H34C -0.043514 0.558716 0.400071 0.032 Uiso calc 0.5 A 1
H H34D -0.004811 0.669095 0.394547 0.032 Uiso calc 0.5 A 1
Cl Cl1 0.5771(7) 0.5278(8) 0.6159(3) 0.102(3) Uani d 1 . .
Cl Cl2 0.4852(9) 0.4734(6) 0.6780(3) 0.106(3) Uani d 1 . .
C C35 0.586(3) 0.462(3) 0.6547(11) 0.106(6) Uani d 1 . .
H H35A 0.597467 0.391625 0.649642 0.127 Uiso calc 1 . .
H H35B 0.645995 0.486389 0.668252 0.127 Uiso calc 1 . .
F F1 0.5708(10) 0.4784(10) 0.3628(3) 0.053(3) Uani d 1 . .
F F2 0.6253(10) 0.5096(16) 0.4169(4) 0.088(6) Uani d 1 . .
F F3 0.7346(10) 0.4513(11) 0.3786(4) 0.062(4) Uani d 1 . .
F F4 0.6099(13) 0.3549(12) 0.3985(4) 0.085(6) Uani d 1 . .
B B1 0.635(2) 0.450(2) 0.3893(6) 0.052(7) Uani d 1 . .
F F5 0.2490(9) 0.8110(9) 0.6258(3) 0.046(3) Uani d 1 . .
F F6 0.4174(9) 0.8114(8) 0.6123(3) 0.046(3) Uani d 1 . .
F F7 0.3683(15) 0.8643(12) 0.6646(4) 0.087(6) Uani d 1 . .
F F8 0.3589(11) 0.7035(11) 0.6517(3) 0.057(3) Uani d 1 . .
B B2 0.348(2) 0.7976(18) 0.6386(6) 0.051(6) 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 0.0198(2) 0.0156(2) 0.0313(2) -0.0022(2) -0.00146(19) 0.0036(2)
P1 0.0198(18) 0.0155(16) 0.0247(17) -0.0010(13) 0.0018(13) 0.0004(13)
N1 0.033(7) 0.016(6) 0.026(6) 0.001(5) 0.000(5) -0.003(4)
N2 0.042(8) 0.023(6) 0.034(7) 0.012(6) -0.005(6) -0.003(5)
N3 0.029(7) 0.025(6) 0.028(6) 0.005(5) 0.002(5) 0.006(5)
C1 0.025(7) 0.023(7) 0.030(7) 0.001(6) 0.003(6) -0.001(6)
C2 0.043(10) 0.026(8) 0.039(9) 0.006(7) -0.001(7) 0.011(6)
C3 0.039(9) 0.021(7) 0.028(7) 0.007(6) -0.003(6) -0.004(5)
C4 0.055(12) 0.038(10) 0.045(11) 0.013(9) 0.028(9) 0.006(8)
C5 0.044(10) 0.042(10) 0.033(8) -0.006(8) 0.012(7) 0.003(7)
C6 0.056(12) 0.051(11) 0.042(10) 0.008(10) 0.010(9) 0.017(9)
C7 0.055(14) 0.062(15) 0.063(14) -0.009(12) 0.012(11) 0.019(11)
C8 0.091(19) 0.053(14) 0.059(14) 0.002(13) 0.043(14) 0.019(11)
C9 0.027(7) 0.016(6) 0.021(6) 0.004(5) 0.003(5) 0.004(5)
C10 0.027(8) 0.031(8) 0.042(9) 0.007(6) 0.006(7) 0.007(6)
C11 0.030(9) 0.039(10) 0.043(10) 0.012(8) 0.010(7) 0.000(8)
C12 0.048(11) 0.046(10) 0.029(8) 0.019(9) 0.006(8) -0.006(7)
C13 0.048(11) 0.030(8) 0.042(10) 0.007(8) -0.014(8) -0.012(7)
C14 0.032(9) 0.036(9) 0.033(8) -0.001(7) -0.001(6) -0.005(6)
C15 0.027(7) 0.014(6) 0.023(7) -0.007(5) -0.005(5) -0.003(5)
C16 0.029(8) 0.017(6) 0.028(7) 0.001(5) 0.005(6) 0.005(5)
C17 0.036(9) 0.031(8) 0.036(9) -0.004(7) 0.001(7) 0.007(7)
C18 0.023(8) 0.032(8) 0.046(9) -0.002(6) -0.006(7) 0.000(7)
C19 0.014(6) 0.035(8) 0.043(9) 0.003(6) 0.003(6) 0.004(7)
C20 0.011(6) 0.030(7) 0.031(7) -0.007(5) -0.001(5) 0.001(6)
C21 0.026(5) 0.015(4) 0.029(5) -0.005(4) -0.004(4) -0.003(4)
C22 0.026(5) 0.022(5) 0.031(5) -0.003(4) 0.002(4) -0.001(4)
C23 0.026(5) 0.029(5) 0.031(5) -0.005(4) 0.000(4) 0.001(4)
C24 0.025(5) 0.028(5) 0.034(5) -0.005(4) -0.005(4) 0.005(4)
C25 0.025(5) 0.022(5) 0.034(5) -0.003(4) -0.003(4) 0.006(4)
C26 0.024(5) 0.017(5) 0.032(5) -0.004(4) 0.001(4) 0.000(4)
C27 0.027(5) 0.020(5) 0.045(6) -0.004(4) -0.005(5) 0.000(5)
C28 0.027(5) 0.020(5) 0.044(6) -0.008(4) -0.006(5) 0.001(5)
C29 0.029(5) 0.028(5) 0.046(6) -0.006(5) -0.005(5) -0.002(5)
C30 0.026(5) 0.030(5) 0.052(6) -0.005(5) -0.006(5) 0.002(5)
C31 0.029(5) 0.028(5) 0.056(6) -0.009(5) -0.009(5) 0.005(5)
C32 0.025(5) 0.033(6) 0.053(6) -0.008(5) -0.005(5) 0.009(5)
C33 0.033(5) 0.033(6) 0.055(6) -0.004(5) -0.001(5) 0.003(5)
C34 0.033(5) 0.024(5) 0.050(6) -0.002(5) 0.001(5) 0.000(5)
Ir1' 0.0153(2) 0.0190(2) 0.0422(3) 0.0032(2) 0.0069(2) 0.0088(2)
P1' 0.0140(17) 0.0199(17) 0.0301(18) 0.0021(14) 0.0028(13) 0.0029(14)
N1' 0.022(4) 0.025(5) 0.036(5) -0.007(4) 0.008(4) 0.006(4)
N2' 0.024(5) 0.032(5) 0.036(5) -0.007(4) 0.006(4) 0.008(4)
N3' 0.020(4) 0.028(5) 0.034(5) 0.000(4) 0.004(4) -0.001(4)
C1' 0.020(5) 0.024(5) 0.033(5) 0.001(4) 0.009(4) 0.002(4)
C2' 0.023(5) 0.033(5) 0.036(5) -0.002(4) 0.005(4) 0.006(4)
C3' 0.034(9) 0.023(7) 0.033(8) 0.004(7) 0.000(7) 0.009(6)
C4' 0.038(9) 0.029(8) 0.034(8) -0.007(7) -0.004(7) 0.001(7)
C5' 0.026(8) 0.036(9) 0.032(8) 0.000(7) -0.004(6) -0.005(7)
C6' 0.038(10) 0.043(11) 0.049(11) 0.011(8) 0.008(8) -0.006(8)
C7' 0.048(13) 0.064(15) 0.081(17) 0.029(12) -0.006(12) -0.020(12)
C8' 0.050(13) 0.066(16) 0.068(15) 0.008(12) 0.002(11) -0.010(12)
C9' 0.019(5) 0.017(5) 0.045(5) 0.000(4) -0.001(4) 0.005(4)
C10' 0.022(5) 0.016(5) 0.044(6) 0.003(4) 0.001(4) 0.004(4)
C11' 0.023(5) 0.022(5) 0.049(6) 0.002(4) 0.006(5) 0.008(5)
C12' 0.024(5) 0.018(5) 0.051(6) 0.000(4) 0.003(5) 0.008(5)
C13' 0.024(5) 0.018(5) 0.052(6) 0.004(4) 0.002(5) 0.002(4)
C14' 0.021(5) 0.019(5) 0.050(6) -0.004(4) 0.000(5) 0.000(4)
C15' 0.031(5) 0.029(5) 0.031(5) 0.000(5) 0.004(5) 0.002(4)
C16' 0.034(5) 0.029(5) 0.037(5) 0.000(5) 0.003(5) 0.001(5)
C17' 0.040(6) 0.036(6) 0.039(6) -0.004(5) 0.002(5) -0.003(5)
C18' 0.046(6) 0.046(6) 0.038(6) 0.000(5) 0.001(5) -0.009(5)
C19' 0.044(6) 0.043(6) 0.038(6) 0.001(5) 0.000(5) 0.001(5)
C20' 0.042(6) 0.034(6) 0.032(5) 0.000(5) -0.001(5) 0.004(5)
C21' 0.019(5) 0.017(4) 0.034(5) 0.009(4) -0.003(4) -0.001(4)
C22' 0.020(5) 0.024(5) 0.035(5) 0.006(4) 0.003(4) 0.006(4)
C23' 0.025(5) 0.029(5) 0.041(5) 0.007(4) 0.006(5) 0.007(5)
C24' 0.029(5) 0.026(5) 0.037(5) 0.012(4) 0.005(5) 0.007(5)
C25' 0.032(5) 0.025(5) 0.035(5) 0.010(4) 0.001(4) 0.004(4)
C26' 0.028(5) 0.021(5) 0.033(5) 0.010(4) -0.004(4) 0.002(4)
C27" 0.022(5) 0.017(6) 0.040(6) 0.005(5) 0.003(4) 0.006(5)
C27' 0.022(5) 0.017(6) 0.040(6) 0.005(5) 0.003(5) 0.006(5)
C28" 0.022(5) 0.017(6) 0.040(6) 0.003(5) 0.003(5) 0.006(5)
C28' 0.022(5) 0.016(6) 0.039(6) 0.004(5) 0.002(5) 0.005(5)
C29" 0.023(4) 0.018(6) 0.041(6) 0.004(5) 0.000(5) 0.004(5)
C29' 0.024(4) 0.020(6) 0.041(6) 0.003(5) 0.000(5) 0.003(5)
C30" 0.021(5) 0.020(5) 0.041(6) 0.003(5) -0.001(5) 0.003(5)
C30' 0.022(5) 0.020(5) 0.041(6) 0.004(4) 0.000(5) 0.004(5)
C31" 0.018(5) 0.017(5) 0.041(6) 0.006(4) 0.001(5) 0.004(5)
C31' 0.019(5) 0.017(5) 0.042(6) 0.004(4) 0.001(5) 0.003(5)
C32" 0.019(5) 0.017(6) 0.041(6) 0.006(5) 0.001(5) 0.004(5)
C32' 0.019(5) 0.017(6) 0.041(6) 0.006(5) 0.001(5) 0.004(5)
C33" 0.021(5) 0.017(6) 0.040(6) 0.007(5) 0.003(5) 0.005(5)
C33' 0.022(5) 0.018(6) 0.042(6) 0.005(5) 0.001(5) 0.005(5)
C34" 0.022(5) 0.018(6) 0.040(6) 0.005(5) 0.003(5) 0.006(5)
C34' 0.023(5) 0.017(6) 0.041(6) 0.006(5) 0.003(4) 0.005(5)
Cl1 0.076(5) 0.133(8) 0.097(6) 0.013(5) 0.004(4) 0.030(5)
Cl2 0.152(8) 0.063(4) 0.104(6) 0.023(5) 0.019(6) 0.012(4)
C35 0.111(11) 0.095(10) 0.110(10) 0.015(10) 0.004(10) 0.026(10)
F1 0.064(8) 0.057(8) 0.040(6) 0.002(6) 0.003(5) 0.021(5)
F2 0.031(7) 0.159(17) 0.073(9) 0.009(9) 0.010(6) -0.052(10)
F3 0.057(8) 0.062(8) 0.070(9) 0.015(6) 0.044(7) 0.005(7)
F4 0.078(10) 0.071(10) 0.108(12) 0.031(8) 0.041(9) 0.064(9)
B1 0.055(14) 0.064(15) 0.039(11) 0.035(13) 0.017(10) 0.020(10)
F5 0.049(7) 0.051(7) 0.039(6) -0.012(6) 0.012(5) 0.001(5)
F6 0.053(7) 0.040(6) 0.045(6) -0.009(5) 0.011(5) 0.005(5)
F7 0.128(15) 0.065(10) 0.069(9) -0.057(10) 0.009(9) -0.023(8)
F8 0.078(9) 0.062(8) 0.032(6) -0.009(7) 0.004(6) 0.002(5)
B2 0.087(19) 0.039(12) 0.027(10) -0.022(12) 0.014(11) 0.007(8)
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
C1 Ir1 P1 . . 93.5(5) ?
C1 Ir1 C27 . . 166.9(5) ?
C1 Ir1 C28 . . 154.0(5) ?
C1 Ir1 C31 . . 87.6(6) ?
C1 Ir1 C32 . . 87.3(6) ?
C27 Ir1 P1 . . 92.1(4) ?
C27 Ir1 C31 . . 88.3(6) ?
C28 Ir1 P1 . . 95.5(4) ?
C28 Ir1 C27 . . 36.4(4) ?
C28 Ir1 C31 . . 80.6(5) ?
C31 Ir1 P1 . . 172.9(4) ?
C32 Ir1 P1 . . 150.9(4) ?
C32 Ir1 C27 . . 82.1(6) ?
C32 Ir1 C28 . . 96.3(6) ?
C32 Ir1 C31 . . 36.1(4) ?
C9 P1 Ir1 . . 109.7(4) ?
C9 P1 C15 . . 102.4(6) ?
C9 P1 C21 . . 103.7(6) ?
C15 P1 Ir1 . . 118.4(4) ?
C21 P1 Ir1 . . 115.0(5) ?
C21 P1 C15 . . 105.8(6) ?
N2 N1 C3 . . 121.6(11) ?
C1 N1 N2 . . 112.0(10) ?
C1 N1 C3 . . 126.4(11) ?
C2 N2 N1 . . 104.4(11) ?
C1 N3 C2 . . 107.4(11) ?
C1 N3 C5 . . 124.1(11) ?
C2 N3 C5 . . 128.2(12) ?
N1 C1 Ir1 . . 124.0(9) ?
N1 C1 N3 . . 103.9(10) ?
N3 C1 Ir1 . . 132.0(9) ?
N2 C2 N3 . . 112.2(12) ?
N2 C2 H2 . . 123.9 ?
N3 C2 H2 . . 123.9 ?
N1 C3 H3A . . 109.6 ?
N1 C3 H3B . . 109.6 ?
N1 C3 C4 . . 110.4(12) ?
H3A C3 H3B . . 108.1 ?
C4 C3 H3A . . 109.6 ?
C4 C3 H3B . . 109.6 ?
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 . . 108.9 ?
N3 C5 H5B . . 108.9 ?
N3 C5 C6 . . 113.5(13) ?
H5A C5 H5B . . 107.7 ?
C6 C5 H5A . . 108.9 ?
C6 C5 H5B . . 108.9 ?
C5 C6 H6 . . 108.9 ?
C5 C6 C7 . . 111.4(16) ?
C5 C6 C8 . . 108.7(13) ?
C7 C6 H6 . . 108.9 ?
C8 C6 H6 . . 108.9 ?
C8 C6 C7 . . 110(2) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 P1 . . 120.2(10) ?
C14 C9 P1 . . 120.0(10) ?
C14 C9 C10 . . 119.8(13) ?
C9 C10 H10 . . 120.3 ?
C11 C10 C9 . . 119.5(14) ?
C11 C10 H10 . . 120.3 ?
C10 C11 H11 . . 119.3 ?
C10 C11 C12 . . 121.4(15) ?
C12 C11 H11 . . 119.3 ?
C11 C12 H12 . . 120.8 ?
C11 C12 C13 . . 118.5(15) ?
C13 C12 H12 . . 120.8 ?
C12 C13 H13 . . 119.4 ?
C12 C13 C14 . . 121.2(15) ?
C14 C13 H13 . . 119.4 ?
C9 C14 C13 . . 119.5(14) ?
C9 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
C16 C15 P1 . . 117.6(9) ?
C20 C15 P1 . . 124.1(9) ?
C20 C15 C16 . . 118.2(13) ?
C15 C16 H16 . . 118.6 ?
C17 C16 C15 . . 122.8(13) ?
C17 C16 H16 . . 118.6 ?
C16 C17 H17 . . 121.0 ?
C16 C17 C18 . . 118.0(14) ?
C18 C17 H17 . . 121.0 ?
C17 C18 H18 . . 119.8 ?
C19 C18 C17 . . 120.5(14) ?
C19 C18 H18 . . 119.8 ?
C18 C19 H19 . . 120.0 ?
C18 C19 C20 . . 120.1(13) ?
C20 C19 H19 . . 120.0 ?
C15 C20 C19 . . 120.3(13) ?
C15 C20 H20 . . 119.8 ?
C19 C20 H20 . . 119.8 ?
C22 C21 P1 . . 118.1(9) ?
C26 C21 P1 . . 122.2(9) ?
C26 C21 C22 . . 119.6(13) ?
C21 C22 H22 . . 120.5 ?
C21 C22 C23 . . 119.1(13) ?
C23 C22 H22 . . 120.5 ?
C22 C23 H23 . . 119.6 ?
C24 C23 C22 . . 120.9(13) ?
C24 C23 H23 . . 119.6 ?
C23 C24 H24 . . 120.0 ?
C23 C24 C25 . . 120.0(13) ?
C25 C24 H24 . . 120.0 ?
C24 C25 H25 . . 120.2 ?
C26 C25 C24 . . 119.6(13) ?
C26 C25 H25 . . 120.2 ?
C21 C26 H26 . . 119.6 ?
C25 C26 C21 . . 120.9(13) ?
C25 C26 H26 . . 119.6 ?
Ir1 C27 H27 . . 114.1 ?
C28 C27 Ir1 . . 70.9(10) ?
C28 C27 H27 . . 114.1 ?
C28 C27 C34 . . 124.5(15) ?
C34 C27 Ir1 . . 111.3(11) ?
C34 C27 H27 . . 114.1 ?
Ir1 C28 H28 . . 113.6 ?
C27 C28 Ir1 . . 72.7(10) ?
C27 C28 H28 . . 113.6 ?
C27 C28 C29 . . 126.5(14) ?
C29 C28 Ir1 . . 109.0(10) ?
C29 C28 H28 . . 113.6 ?
C28 C29 H29E . . 108.9 ?
C28 C29 H29F . . 108.9 ?
C28 C29 C30 . . 113.3(13) ?
H29E C29 H29F . . 107.7 ?
C30 C29 H29E . . 108.9 ?
C30 C29 H29F . . 108.9 ?
C29 C30 H30E . . 109.2 ?
C29 C30 H30F . . 109.2 ?
C29 C30 C31 . . 112.2(13) ?
H30E C30 H30F . . 107.9 ?
C31 C30 H30E . . 109.2 ?
C31 C30 H30F . . 109.2 ?
Ir1 C31 H31 . . 114.4 ?
C30 C31 Ir1 . . 111.9(11) ?
C30 C31 H31 . . 114.4 ?
C32 C31 Ir1 . . 70.3(10) ?
C32 C31 C30 . . 123.6(16) ?
C32 C31 H31 . . 114.4 ?
Ir1 C32 H32 . . 114.3 ?
C31 C32 Ir1 . . 73.5(10) ?
C31 C32 H32 . . 114.3 ?
C31 C32 C33 . . 125.2(16) ?
C33 C32 Ir1 . . 107.1(11) ?
C33 C32 H32 . . 114.3 ?
C32 C33 H33E . . 108.6 ?
C32 C33 H33F . . 108.6 ?
H33E C33 H33F . . 107.5 ?
C34 C33 C32 . . 114.8(14) ?
C34 C33 H33E . . 108.6 ?
C34 C33 H33F . . 108.6 ?
C27 C34 C33 . . 113.0(14) ?
C27 C34 H34E . . 109.0 ?
C27 C34 H34F . . 109.0 ?
C33 C34 H34E . . 109.0 ?
C33 C34 H34F . . 109.0 ?
H34E C34 H34F . . 107.8 ?
C1' Ir1' P1' . . 93.4(4) ?
C1' Ir1' C27" . . 155.3(9) ?
C1' Ir1' C27' . . 163.2(8) ?
C1' Ir1' C28" . . 165.6(9) ?
C1' Ir1' C28' . . 158.2(9) ?
C1' Ir1' C31" . . 89.3(9) ?
C1' Ir1' C31' . . 85.3(9) ?
C1' Ir1' C32" . . 86.3(9) ?
C1' Ir1' C32' . . 87.4(9) ?
C27" Ir1' P1' . . 97.3(9) ?
C27" Ir1' C32" . . 76.6(11) ?
C27' Ir1' P1' . . 94.7(10) ?
C27' Ir1' C28' . . 35.8(7) ?
C28" Ir1' P1' . . 90.9(10) ?
C28" Ir1' C27" . . 36.5(7) ?
C28" Ir1' C32" . . 93.9(13) ?
C28' Ir1' P1' . . 92.4(10) ?
C31" Ir1' P1' . . 161.5(7) ?
C31" Ir1' C27" . . 87.6(12) ?
C31" Ir1' C28" . . 82.4(12) ?
C31" Ir1' C32" . . 36.7(5) ?
C31' Ir1' P1' . . 149.7(7) ?
C31' Ir1' C27' . . 95.0(13) ?
C31' Ir1' C28' . . 79.2(11) ?
C31' Ir1' C32' . . 36.9(5) ?
C32" Ir1' P1' . . 161.8(7) ?
C32' Ir1' P1' . . 173.4(7) ?
C32' Ir1' C27' . . 82.9(11) ?
C32' Ir1' C28' . . 89.3(12) ?
C9' P1' Ir1' . . 117.5(5) ?
C9' P1' C15' . . 101.7(6) ?
C15' P1' Ir1' . . 112.7(4) ?
C21' P1' Ir1' . . 114.2(5) ?
C21' P1' C9' . . 105.6(6) ?
C21' P1' C15' . . 103.5(6) ?
N2' N1' C3' . . 121.2(11) ?
C1' N1' N2' . . 110.8(10) ?
C1' N1' C3' . . 128.0(11) ?
C2' N2' N1' . . 106.7(12) ?
C1' N3' C2' . . 108.4(11) ?
C1' N3' C5' . . 124.2(12) ?
C2' N3' C5' . . 127.2(12) ?
N1' C1' Ir1' . . 125.6(9) ?
N3' C1' Ir1' . . 130.6(9) ?
N3' C1' N1' . . 103.7(10) ?
N2' C2' N3' . . 110.4(13) ?
N2' C2' H2' . . 124.8 ?
N3' C2' H2' . . 124.8 ?
N1' C3' H3'A . . 109.1 ?
N1' C3' H3'B . . 109.1 ?
N1' C3' C4' . . 112.4(12) ?
H3'A C3' H3'B . . 107.9 ?
C4' C3' H3'A . . 109.1 ?
C4' C3' H3'B . . 109.1 ?
C3' C4' H4'A . . 109.5 ?
C3' C4' H4'B . . 109.5 ?
C3' C4' H4'C . . 109.5 ?
H4'A C4' H4'B . . 109.5 ?
H4'A C4' H4'C . . 109.5 ?
H4'B C4' H4'C . . 109.5 ?
N3' C5' H5'A . . 108.6 ?
N3' C5' H5'B . . 108.6 ?
N3' C5' C6' . . 114.5(13) ?
H5'A C5' H5'B . . 107.6 ?
C6' C5' H5'A . . 108.6 ?
C6' C5' H5'B . . 108.6 ?
C5' C6' H6' . . 108.4 ?
C7' C6' C5' . . 110.2(15) ?
C7' C6' H6' . . 108.4 ?
C7' C6' C8' . . 113.1(18) ?
C8' C6' C5' . . 108.2(14) ?
C8' C6' H6' . . 108.4 ?
C6' C7' H7'A . . 109.5 ?
C6' C7' H7'B . . 109.5 ?
C6' C7' H7'C . . 109.5 ?
H7'A C7' H7'B . . 109.5 ?
H7'A C7' H7'C . . 109.5 ?
H7'B C7' H7'C . . 109.5 ?
C6' C8' H8'A . . 109.5 ?
C6' C8' H8'B . . 109.5 ?
C6' C8' H8'C . . 109.5 ?
H8'A C8' H8'B . . 109.5 ?
H8'A C8' H8'C . . 109.5 ?
H8'B C8' H8'C . . 109.5 ?
C10' C9' P1' . . 117.9(9) ?
C10' C9' C14' . . 117.5(13) ?
C14' C9' P1' . . 124.3(10) ?
C9' C10' H10' . . 118.9 ?
C11' C10' C9' . . 122.2(13) ?
C11' C10' H10' . . 118.9 ?
C10' C11' H11' . . 119.9 ?
C12' C11' C10' . . 120.2(14) ?
C12' C11' H11' . . 119.9 ?
C11' C12' H12' . . 120.8 ?
C11' C12' C13' . . 118.5(13) ?
C13' C12' H12' . . 120.8 ?
C12' C13' H13' . . 119.4 ?
C14' C13' C12' . . 121.2(14) ?
C14' C13' H13' . . 119.4 ?
C9' C14' H14' . . 119.8 ?
C13' C14' C9' . . 120.3(14) ?
C13' C14' H14' . . 119.8 ?
C16' C15' P1' . . 120.5(6) ?
C16' C15' C20' . . 120.0 ?
C20' C15' P1' . . 119.5(6) ?
C15' C16' H16' . . 120.0 ?
C17' C16' C15' . . 120.0 ?
C17' C16' H16' . . 120.0 ?
C16' C17' H17' . . 120.0 ?
C18' C17' C16' . . 120.0 ?
C18' C17' H17' . . 120.0 ?
C17' C18' H18' . . 120.0 ?
C17' C18' C19' . . 120.0 ?
C19' C18' H18' . . 120.0 ?
C18' C19' H19' . . 120.0 ?
C18' C19' C20' . . 120.0 ?
C20' C19' H19' . . 120.0 ?
C15' C20' H20' . . 120.0 ?
C19' C20' C15' . . 120.0 ?
C19' C20' H20' . . 120.0 ?
C22' C21' P1' . . 123.6(10) ?
C26' C21' P1' . . 118.5(10) ?
C26' C21' C22' . . 117.5(13) ?
C21' C22' H22' . . 119.6 ?
C23' C22' C21' . . 120.8(14) ?
C23' C22' H22' . . 119.6 ?
C22' C23' H23' . . 119.9 ?
C24' C23' C22' . . 120.3(14) ?
C24' C23' H23' . . 119.9 ?
C23' C24' H24' . . 120.0 ?
C23' C24' C25' . . 120.1(14) ?
C25' C24' H24' . . 120.0 ?
C24' C25' H25' . . 120.7 ?
C26' C25' C24' . . 118.6(14) ?
C26' C25' H25' . . 120.7 ?
C21' C26' H26' . . 118.7 ?
C25' C26' C21' . . 122.6(14) ?
C25' C26' H26' . . 118.7 ?
Ir1' C27" H27" . . 115.2 ?
C28" C27" Ir1' . . 70(3) ?
C28" C27" H27" . . 115.2 ?
C28" C27" C34" . . 116(3) ?
C34" C27" Ir1' . . 118(3) ?
C34" C27" H27" . . 115.2 ?
Ir1' C27' H27' . . 113.8 ?
C28' C27' Ir1' . . 74(3) ?
C28' C27' H27' . . 113.8 ?
C28' C27' C34' . . 128(4) ?
C34' C27' Ir1' . . 103(2) ?
C34' C27' H27' . . 113.8 ?
Ir1' C28" H28" . . 114.7 ?
C27" C28" Ir1' . . 74(3) ?
C27" C28" H28" . . 114.7 ?
C27" C28" C29" . . 125(4) ?
C29" C28" Ir1' . . 106(3) ?
C29" C28" H28" . . 114.7 ?
Ir1' C28' H28' . . 114.2 ?
C27' C28' Ir1' . . 70(2) ?
C27' C28' H28' . . 114.2 ?
C27' C28' C29' . . 125(4) ?
C29' C28' Ir1' . . 111(3) ?
C29' C28' H28' . . 114.2 ?
C28" C29" H29A . . 108.4 ?
C28" C29" H29B . . 108.4 ?
C28" C29" C30" . . 116(3) ?
H29A C29" H29B . . 107.4 ?
C30" C29" H29A . . 108.4 ?
C30" C29" H29B . . 108.4 ?
C28' C29' H29C . . 108.7 ?
C28' C29' H29D . . 108.7 ?
H29C C29' H29D . . 107.6 ?
C30' C29' C28' . . 114(3) ?
C30' C29' H29C . . 108.7 ?
C30' C29' H29D . . 108.7 ?
C29" C30" H30A . . 109.7 ?
C29" C30" H30B . . 109.7 ?
H30A C30" H30B . . 108.2 ?
C31" C30" C29" . . 110(3) ?
C31" C30" H30A . . 109.7 ?
C31" C30" H30B . . 109.7 ?
C29' C30' H30C . . 109.8 ?
C29' C30' H30D . . 109.8 ?
H30C C30' H30D . . 108.2 ?
C31' C30' C29' . . 110(3) ?
C31' C30' H30C . . 109.8 ?
C31' C30' H30D . . 109.8 ?
Ir1' C31" H31" . . 113.0 ?
C30" C31" Ir1' . . 115(2) ?
C30" C31" H31" . . 113.0 ?
C32" C31" Ir1' . . 76.5(19) ?
C32" C31" C30" . . 122(3) ?
C32" C31" H31" . . 113.0 ?
Ir1' C31' H31' . . 110.7 ?
C30' C31' Ir1' . . 113(2) ?
C30' C31' H31' . . 110.7 ?
C32' C31' Ir1' . . 73.7(19) ?
C32' C31' C30' . . 131(3) ?
C32' C31' H31' . . 110.7 ?
Ir1' C32" H32" . . 114.4 ?
C31" C32" Ir1' . . 66.8(18) ?
C31" C32" H32" . . 114.4 ?
C31" C32" C33" . . 125(3) ?
C33" C32" Ir1' . . 112(2) ?
C33" C32" H32" . . 114.4 ?
Ir1' C32' H32' . . 115.6 ?
C31' C32' Ir1' . . 69.4(19) ?
C31' C32' H32' . . 115.6 ?
C31' C32' C33' . . 121(3) ?
C33' C32' Ir1' . . 110(2) ?
C33' C32' H32' . . 115.6 ?
C32" C33" H33A . . 109.0 ?
C32" C33" H33B . . 109.0 ?
C32" C33" C34" . . 113(3) ?
H33A C33" H33B . . 107.8 ?
C34" C33" H33A . . 109.0 ?
C34" C33" H33B . . 109.0 ?
C32' C33' H33C . . 109.2 ?
C32' C33' H33D . . 109.2 ?
H33C C33' H33D . . 107.9 ?
C34' C33' C32' . . 112(2) ?
C34' C33' H33C . . 109.2 ?
C34' C33' H33D . . 109.2 ?
C27" C34" C33" . . 107(2) ?
C27" C34" H34A . . 110.3 ?
C27" C34" H34B . . 110.3 ?
C33" C34" H34A . . 110.3 ?
C33" C34" H34B . . 110.3 ?
H34A C34" H34B . . 108.6 ?
C27' C34' C33' . . 115(3) ?
C27' C34' H34C . . 108.6 ?
C27' C34' H34D . . 108.6 ?
C33' C34' H34C . . 108.6 ?
C33' C34' H34D . . 108.6 ?
H34C C34' H34D . . 107.6 ?
Cl1 C35 H35A . . 109.0 ?
Cl1 C35 H35B . . 109.0 ?
Cl2 C35 Cl1 . . 113(2) ?
Cl2 C35 H35A . . 109.0 ?
Cl2 C35 H35B . . 109.0 ?
H35A C35 H35B . . 107.8 ?
F1 B1 F3 . . 110.0(17) ?
F1 B1 F4 . . 108(2) ?
F2 B1 F1 . . 110.9(18) ?
F2 B1 F3 . . 110(2) ?
F2 B1 F4 . . 109.1(19) ?
F4 B1 F3 . . 109.1(18) ?
F6 B2 F5 . . 110.2(18) ?
F7 B2 F5 . . 109(2) ?
F7 B2 F6 . . 109.4(19) ?
F7 B2 F8 . . 108.7(19) ?
F8 B2 F5 . . 109.6(19) ?
F8 B2 F6 . . 109(2) ?
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 . 2.323(4) ?
Ir1 C1 . 2.035(13) ?
Ir1 C27 . 2.215(17) ?
Ir1 C28 . 2.192(16) ?
Ir1 C31 . 2.231(17) ?
Ir1 C32 . 2.191(17) ?
P1 C9 . 1.828(13) ?
P1 C15 . 1.845(14) ?
P1 C21 . 1.839(14) ?
N1 N2 . 1.384(11) ?
N1 C1 . 1.357(12) ?
N1 C3 . 1.450(11) ?
N2 C2 . 1.284(12) ?
N3 C1 . 1.370(12) ?
N3 C2 . 1.373(12) ?
N3 C5 . 1.459(12) ?
C2 H2 . 0.9500 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.538(13) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.531(13) ?
C6 H6 . 1.0000 ?
C6 C7 . 1.535(14) ?
C6 C8 . 1.533(13) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.402(12) ?
C9 C14 . 1.389(12) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.387(12) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.388(13) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.389(13) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.397(12) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.392(12) ?
C15 C20 . 1.387(12) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.388(12) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.399(12) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.390(12) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.403(12) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.396(12) ?
C21 C26 . 1.393(12) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.400(12) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.382(12) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.389(12) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.388(12) ?
C26 H26 . 0.9500 ?
C27 H27 . 1.0000 ?
C27 C28 . 1.378(13) ?
C27 C34 . 1.535(12) ?
C28 H28 . 1.0000 ?
C28 C29 . 1.527(12) ?
C29 H29E . 0.9900 ?
C29 H29F . 0.9900 ?
C29 C30 . 1.537(13) ?
C30 H30E . 0.9900 ?
C30 H30F . 0.9900 ?
C30 C31 . 1.537(13) ?
C31 H31 . 1.0000 ?
C31 C32 . 1.372(13) ?
C32 H32 . 1.0000 ?
C32 C33 . 1.538(13) ?
C33 H33E . 0.9900 ?
C33 H33F . 0.9900 ?
C33 C34 . 1.537(13) ?
C34 H34E . 0.9900 ?
C34 H34F . 0.9900 ?
Ir1' P1' . 2.329(4) ?
Ir1' C1' . 2.029(12) ?
Ir1' C27" . 2.23(5) ?
Ir1' C27' . 2.21(5) ?
Ir1' C28" . 2.17(5) ?
Ir1' C28' . 2.27(5) ?
Ir1' C31" . 2.12(3) ?
Ir1' C31' . 2.15(3) ?
Ir1' C32" . 2.24(3) ?
Ir1' C32' . 2.20(3) ?
P1' C9' . 1.824(14) ?
P1' C15' . 1.825(9) ?
P1' C21' . 1.807(14) ?
N1' N2' . 1.379(9) ?
N1' C1' . 1.374(12) ?
N1' C3' . 1.442(12) ?
N2' C2' . 1.276(12) ?
N3' C1' . 1.370(12) ?
N3' C2' . 1.387(19) ?
N3' C5' . 1.451(12) ?
C2' H2' . 0.9500 ?
C3' H3'A . 0.9900 ?
C3' H3'B . 0.9900 ?
C3' C4' . 1.536(12) ?
C4' H4'A . 0.9800 ?
C4' H4'B . 0.9800 ?
C4' H4'C . 0.9800 ?
C5' H5'A . 0.9900 ?
C5' H5'B . 0.9900 ?
C5' C6' . 1.533(13) ?
C6' H6' . 1.0000 ?
C6' C7' . 1.531(13) ?
C6' C8' . 1.531(13) ?
C7' H7'A . 0.9800 ?
C7' H7'B . 0.9800 ?
C7' H7'C . 0.9800 ?
C8' H8'A . 0.9800 ?
C8' H8'B . 0.9800 ?
C8' H8'C . 0.9800 ?
C9' C10' . 1.390(12) ?
C9' C14' . 1.397(12) ?
C10' H10' . 0.9500 ?
C10' C11' . 1.384(12) ?
C11' H11' . 0.9500 ?
C11' C12' . 1.380(12) ?
C12' H12' . 0.9500 ?
C12' C13' . 1.396(12) ?
C13' H13' . 0.9500 ?
C13' C14' . 1.392(12) ?
C14' H14' . 0.9500 ?
C15' C16' . 1.3900 ?
C15' C20' . 1.3900 ?
C16' H16' . 0.9500 ?
C16' C17' . 1.3900 ?
C17' H17' . 0.9500 ?
C17' C18' . 1.3900 ?
C18' H18' . 0.9500 ?
C18' C19' . 1.3900 ?
C19' H19' . 0.9500 ?
C19' C20' . 1.3900 ?
C20' H20' . 0.9500 ?
C21' C22' . 1.391(12) ?
C21' C26' . 1.390(12) ?
C22' H22' . 0.9500 ?
C22' C23' . 1.390(12) ?
C23' H23' . 0.9500 ?
C23' C24' . 1.386(13) ?
C24' H24' . 0.9500 ?
C24' C25' . 1.387(12) ?
C25' H25' . 0.9500 ?
C25' C26' . 1.387(12) ?
C26' H26' . 0.9500 ?
C27" H27" . 1.0000 ?
C27" C28" . 1.378(14) ?
C27" C34" . 1.537(14) ?
C27' H27' . 1.0000 ?
C27' C28' . 1.376(14) ?
C27' C34' . 1.536(14) ?
C28" H28" . 1.0000 ?
C28" C29" . 1.539(14) ?
C28' H28' . 1.0000 ?
C28' C29' . 1.544(14) ?
C29" H29A . 0.9900 ?
C29" H29B . 0.9900 ?
C29" C30" . 1.548(14) ?
C29' H29C . 0.9900 ?
C29' H29D . 0.9900 ?
C29' C30' . 1.543(14) ?
C30" H30A . 0.9900 ?
C30" H30B . 0.9900 ?
C30" C31" . 1.532(14) ?
C30' H30C . 0.9900 ?
C30' H30D . 0.9900 ?
C30' C31' . 1.540(14) ?
C31" H31" . 1.0000 ?
C31" C32" . 1.378(14) ?
C31' H31' . 1.0000 ?
C31' C32' . 1.380(14) ?
C32" H32" . 1.0000 ?
C32" C33" . 1.537(14) ?
C32' H32' . 1.0000 ?
C32' C33' . 1.540(14) ?
C33" H33A . 0.9900 ?
C33" H33B . 0.9900 ?
C33" C34" . 1.542(14) ?
C33' H33C . 0.9900 ?
C33' H33D . 0.9900 ?
C33' C34' . 1.540(14) ?
C34" H34A . 0.9900 ?
C34" H34B . 0.9900 ?
C34' H34C . 0.9900 ?
C34' H34D . 0.9900 ?
Cl1 C35 . 1.75(4) ?
Cl2 C35 . 1.64(4) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
F1 B1 . 1.37(3) ?
F2 B1 . 1.35(3) ?
F3 B1 . 1.39(3) ?
F4 B1 . 1.38(3) ?
F5 B2 . 1.40(3) ?
F6 B2 . 1.40(3) ?
F7 B2 . 1.38(3) ?
F8 B2 . 1.38(3) ?
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 F8 4_464 0.95 2.32 3.18(2) 149 yes
C19 H19 F1 1_455 0.95 2.50 3.380(19) 154 yes
C2' H2' F5 3_445 0.95 2.26 3.171(18) 161 yes
C13' H13' F2 3_445 0.95 2.56 3.38(2) 144 yes
C18' H18' F8 . 0.95 2.52 3.319(16) 142 yes
C33" H33B F3 1_455 0.99 2.24 3.08(3) 143 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 C9 C10 . . . . 18.4(13) ?
Ir1 P1 C9 C14 . . . . -162.1(11) ?
Ir1 P1 C15 C16 . . . . 64.3(12) ?
Ir1 P1 C15 C20 . . . . -114.2(12) ?
Ir1 P1 C21 C22 . . . . 69.9(12) ?
Ir1 P1 C21 C26 . . . . -106.6(11) ?
Ir1 C27 C28 C29 . . . . -101.2(17) ?
Ir1 C27 C34 C33 . . . . -10.0(18) ?
Ir1 C28 C29 C30 . . . . -39.7(16) ?
Ir1 C31 C32 C33 . . . . -99.5(17) ?
Ir1 C32 C33 C34 . . . . -38.3(18) ?
P1 C9 C10 C11 . . . . 178.4(13) ?
P1 C9 C14 C13 . . . . -177.1(13) ?
P1 C15 C16 C17 . . . . -177.0(13) ?
P1 C15 C20 C19 . . . . 176.0(12) ?
P1 C21 C22 C23 . . . . -177.0(11) ?
P1 C21 C26 C25 . . . . 176.6(11) ?
N1 N2 C2 N3 . . . . 0(2) ?
N2 N1 C1 Ir1 . . . . 179.2(11) ?
N2 N1 C1 N3 . . . . 2.1(17) ?
N2 N1 C3 C4 . . . . 69.3(18) ?
N3 C5 C6 C7 . . . . 63(2) ?
N3 C5 C6 C8 . . . . -175.6(19) ?
C1 N1 N2 C2 . . . . -1.2(19) ?
C1 N1 C3 C4 . . . . -108.4(17) ?
C1 N3 C2 N2 . . . . 2(2) ?
C1 N3 C5 C6 . . . . -140.6(17) ?
C2 N3 C1 Ir1 . . . . -178.9(13) ?
C2 N3 C1 N1 . . . . -2.1(17) ?
C2 N3 C5 C6 . . . . 47(3) ?
C3 N1 N2 C2 . . . . -179.2(15) ?
C3 N1 C1 Ir1 . . . . -3(2) ?
C3 N1 C1 N3 . . . . 180.0(14) ?
C5 N3 C1 Ir1 . . . . 7(2) ?
C5 N3 C1 N1 . . . . -176.0(14) ?
C5 N3 C2 N2 . . . . 175.2(16) ?
C9 P1 C15 C16 . . . . -56.5(12) ?
C9 P1 C15 C20 . . . . 125.0(13) ?
C9 P1 C21 C22 . . . . -170.2(11) ?
C9 P1 C21 C26 . . . . 13.3(13) ?
C9 C10 C11 C12 . . . . 0(3) ?
C10 C9 C14 C13 . . . . 2(2) ?
C10 C11 C12 C13 . . . . -1(3) ?
C11 C12 C13 C14 . . . . 2(3) ?
C12 C13 C14 C9 . . . . -3(3) ?
C14 C9 C10 C11 . . . . -1(2) ?
C15 P1 C9 C10 . . . . 145.1(12) ?
C15 P1 C9 C14 . . . . -35.5(14) ?
C15 P1 C21 C22 . . . . -62.8(13) ?
C15 P1 C21 C26 . . . . 120.7(12) ?
C15 C16 C17 C18 . . . . 1(2) ?
C16 C15 C20 C19 . . . . -2(2) ?
C16 C17 C18 C19 . . . . -2(3) ?
C17 C18 C19 C20 . . . . 2(3) ?
C18 C19 C20 C15 . . . . 1(2) ?
C20 C15 C16 C17 . . . . 2(2) ?
C21 P1 C9 C10 . . . . -105.0(12) ?
C21 P1 C9 C14 . . . . 74.5(14) ?
C21 P1 C15 C16 . . . . -164.8(11) ?
C21 P1 C15 C20 . . . . 16.6(14) ?
C21 C22 C23 C24 . . . . 1(2) ?
C22 C21 C26 C25 . . . . 0(2) ?
C22 C23 C24 C25 . . . . 0(2) ?
C23 C24 C25 C26 . . . . 0(2) ?
C24 C25 C26 C21 . . . . 0(2) ?
C26 C21 C22 C23 . . . . 0(2) ?
C27 C28 C29 C30 . . . . 42(2) ?
C28 C27 C34 C33 . . . . -91(2) ?
C28 C29 C30 C31 . . . . 37(2) ?
C29 C30 C31 Ir1 . . . . -15.1(18) ?
C29 C30 C31 C32 . . . . -95(2) ?
C30 C31 C32 Ir1 . . . . 103.7(16) ?
C30 C31 C32 C33 . . . . 4(3) ?
C31 C32 C33 C34 . . . . 43(2) ?
C32 C33 C34 C27 . . . . 33(2) ?
C34 C27 C28 Ir1 . . . . 103.1(16) ?
C34 C27 C28 C29 . . . . 2(3) ?
Ir1' P1' C9' C10' . . . . -64.1(13) ?
Ir1' P1' C9' C14' . . . . 110.0(13) ?
Ir1' P1' C15' C16' . . . . -19.7(8) ?
Ir1' P1' C15' C20' . . . . 162.9(5) ?
Ir1' P1' C21' C22' . . . . 109.6(12) ?
Ir1' P1' C21' C26' . . . . -63.4(12) ?
Ir1' C27" C28" C29" . . . . -98(4) ?
Ir1' C27" C34" C33" . . . . -26(4) ?
Ir1' C27' C28' C29' . . . . -102(4) ?
Ir1' C27' C34' C33' . . . . 45(3) ?
Ir1' C28" C29" C30" . . . . -38(4) ?
Ir1' C28' C29' C30' . . . . 14(4) ?
Ir1' C31" C32" C33" . . . . -102(3) ?
Ir1' C31' C32' C33' . . . . -102(3) ?
Ir1' C32" C33" C34" . . . . -36(3) ?
Ir1' C32' C33' C34' . . . . 13(3) ?
P1' C9' C10' C11' . . . . 175.7(13) ?
P1' C9' C14' C13' . . . . -174.7(13) ?
P1' C15' C16' C17' . . . . -177.3(9) ?
P1' C15' C20' C19' . . . . 177.3(9) ?
P1' C21' C22' C23' . . . . -174.8(12) ?
P1' C21' C26' C25' . . . . 177.1(12) ?
N1' N2' C2' N3' . . . . 1.5(18) ?
N2' N1' C1' Ir1' . . . . -176.2(11) ?
N2' N1' C1' N3' . . . . 0.3(17) ?
N2' N1' C3' C4' . . . . -71.5(19) ?
N3' C5' C6' C7' . . . . -65(2) ?
N3' C5' C6' C8' . . . . 170.5(17) ?
C1' N1' N2' C2' . . . . -1.2(18) ?
C1' N1' C3' C4' . . . . 109.0(18) ?
C1' N3' C2' N2' . . . . -1.4(19) ?
C1' N3' C5' C6' . . . . 137.4(16) ?
C2' N3' C1' Ir1' . . . . 176.9(12) ?
C2' N3' C1' N1' . . . . 0.6(17) ?
C2' N3' C5' C6' . . . . -49(2) ?
C3' N1' N2' C2' . . . . 179.2(14) ?
C3' N1' C1' Ir1' . . . . 3(2) ?
C3' N1' C1' N3' . . . . 179.9(14) ?
C5' N3' C1' Ir1' . . . . -8(2) ?
C5' N3' C1' N1' . . . . 175.7(14) ?
C5' N3' C2' N2' . . . . -176.3(15) ?
C9' P1' C15' C16' . . . . -146.5(7) ?
C9' P1' C15' C20' . . . . 36.2(8) ?
C9' P1' C21' C22' . . . . -119.8(13) ?
C9' P1' C21' C26' . . . . 67.3(13) ?
C9' C10' C11' C12' . . . . -3(3) ?
C10' C9' C14' C13' . . . . -1(2) ?
C10' C11' C12' C13' . . . . 4(2) ?
C11' C12' C13' C14' . . . . -4(2) ?
C12' C13' C14' C9' . . . . 2(2) ?
C14' C9' C10' C11' . . . . 1(2) ?
C15' P1' C9' C10' . . . . 59.5(13) ?
C15' P1' C9' C14' . . . . -126.5(14) ?
C15' P1' C21' C22' . . . . -13.4(14) ?
C15' P1' C21' C26' . . . . 173.7(11) ?
C15' C16' C17' C18' . . . . 0.0 ?
C16' C15' C20' C19' . . . . 0.0 ?
C16' C17' C18' C19' . . . . 0.0 ?
C17' C18' C19' C20' . . . . 0.0 ?
C18' C19' C20' C15' . . . . 0.0 ?
C20' C15' C16' C17' . . . . 0.0 ?
C21' P1' C9' C10' . . . . 167.3(12) ?
C21' P1' C9' C14' . . . . -18.7(15) ?
C21' P1' C15' C16' . . . . 104.1(8) ?
C21' P1' C15' C20' . . . . -73.2(8) ?
C21' C22' C23' C24' . . . . 0(2) ?
C22' C21' C26' C25' . . . . 4(2) ?
C22' C23' C24' C25' . . . . 1(2) ?
C23' C24' C25' C26' . . . . 1(2) ?
C24' C25' C26' C21' . . . . -3(2) ?
C26' C21' C22' C23' . . . . -2(2) ?
C27" C28" C29" C30" . . . . 43(6) ?
C27' C28' C29' C30' . . . . 94(5) ?
C28" C27" C34" C33" . . . . -106(4) ?
C28" C29" C30" C31" . . . . 29(5) ?
C28' C27' C34' C33' . . . . -35(6) ?
C28' C29' C30' C31' . . . . -34(4) ?
C29" C30" C31" Ir1' . . . . -5(4) ?
C29" C30" C31" C32" . . . . -94(4) ?
C29' C30' C31' Ir1' . . . . 40(3) ?
C29' C30' C31' C32' . . . . -49(5) ?
C30" C31" C32" Ir1' . . . . 111(3) ?
C30" C31" C32" C33" . . . . 9(5) ?
C30' C31' C32' Ir1' . . . . 107(4) ?
C30' C31' C32' C33' . . . . 5(6) ?
C31" C32" C33" C34" . . . . 40(4) ?
C31' C32' C33' C34' . . . . 91(4) ?
C32" C33" C34" C27" . . . . 40(4) ?
C32' C33' C34' C27' . . . . -41(4) ?
C34" C27" C28" Ir1' . . . . 112(3) ?
C34" C27" C28" C29" . . . . 13(6) ?
C34' C27' C28' Ir1' . . . . 95(4) ?
C34' C27' C28' C29' . . . . -8(7) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.822(16)
2 0.011(8)
3 0.026(12)
4 0.141(8)