#------------------------------------------------------------------------------ #$Date: 2021-04-28 04:53:10 +0300 (Wed, 28 Apr 2021) $ #$Revision: 264609 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707214.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7707214 loop_ _publ_author_name 'Tatarin, Sergei V.' 'Kalle, Paulina' 'Taydakov, Ilya V.' 'Varaksina, Evgenia' 'Korshunov, Vladislav M.' 'Bezzubov, Stanislav' _publ_section_title ; Sterically hindered phenanthroimidazole ligands drive structural flexibility and facile ligand exchange in cyclometalated iridium(III) complexes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT00820J _journal_year 2021 _chemical_formula_moiety 'C112 H76 Cl2 Ir2 N8 O4' _chemical_formula_sum 'C112 H76 Cl2 Ir2 N8 O4' _chemical_formula_weight 2053.10 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2020-12-22 _audit_creation_method ; Olex2 1.3 (compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003) ; _audit_update_record ; 2020-12-23 deposited with the CCDC. 2021-04-27 downloaded from the CCDC. ; _cell_angle_alpha 73.4120(10) _cell_angle_beta 70.6910(10) _cell_angle_gamma 74.1020(10) _cell_formula_units_Z 2 _cell_length_a 13.8139(5) _cell_length_b 19.0358(8) _cell_length_c 20.5748(7) _cell_measurement_reflns_used 9930 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 26.36 _cell_measurement_theta_min 2.30 _cell_volume 4796.1(3) _computing_cell_refinement 'APEX3 v.2017.3_0 (Bruker AXS, 2017)' _computing_data_collection 'APEX3 v.2017.3_0 (Bruker AXS, 2017)' _computing_data_reduction 'SAINT v8.38A (Bruker AXS, 2016)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 150.0 _diffrn_detector 'Bruker PHOTON III CMOS' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'CMOS sensor' _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device '3-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method \w-scan _diffrn_radiation_monochromator 'focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0277 _diffrn_reflns_av_unetI/netI 0.0358 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 47688 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.050 _diffrn_reflns_theta_max 25.050 _diffrn_reflns_theta_min 2.148 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_type 'Incoatec I\mS microsource' _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.885 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6164 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0805 before and 0.0395 after correction. The Ratio of minimum to maximum transmission is 0.8269. The \l/2 correction factor is Not present. ; _exptl_crystal_colour light-yellow _exptl_crystal_density_diffrn 1.422 _exptl_crystal_description plate _exptl_crystal_F_000 2048 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH2Cl2' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.05 _refine_diff_density_max 3.277 _refine_diff_density_min -0.779 _refine_diff_density_rms 0.114 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1157 _refine_ls_number_reflns 16918 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.0460 _refine_ls_R_factor_gt 0.0386 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+16.6620P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0928 _refine_ls_wR_factor_ref 0.0963 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14507 _reflns_number_total 16918 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00820j2.cif _cod_data_source_block st21d _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7707214 _shelx_shelxl_version_number 2018/3 _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. ; _computing.bruker_data_scaling 'SADABS V2012/1 (Bruker AXS Inc.)' _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C00J(H00J), C25(H25), C45(H45), C36(H36), C52(H52), C2(H2), C018(H018), C13(H13), C01C(H01C), C01F(H01F), C01H(H01H), C29(H29), C01M(H01M), C01O(H01O), C01P(H01P), C39(H39), C01U(H01U), C12(H12), C24(H24), C40(H40), C5(H5), C31(H31), C9(H9), C32(H32), C02B(H02B), C02D(H02D), C22(H22), C16(H16), C4(H4), C51(H51), C02M(H02M), C02N(H02N), C38(H38), C02P(H02P), C02Q(H02Q), C37(H37), C02U(H02U), C02V(H02V), C02X(H02X), C44(H44), C030(H030), C43(H43), C11(H11), C46(H46), C035(H035), C23(H23), C037(H037), C10(H10), C039(H039), C03A(H03A), C03B(H03B), C03C(H03C), C17(H17), C19(H19), C18(H18), C03G(H03G), C03I(H03I), C49(H49), C03K(H03K), C03M(H03M), C03O(H03O), C03Q(H03Q), C50(H50), C03T(H03T) 2.b Idealised Me refined as rotating group: C56(H56A,H56B,H56C), C03N(H03D,H03E,H03F), C03P(H03H,H03J,H03L), C55(H55A, H55B,H55C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL st21d_a.res in P-1 st21d.res created by SHELXL-2018/3 at 16:35:55 on 22-Dec-2020 REM Old TITL ST21d in P-1 REM SHELXT solution in P-1 REM R1 0.115, Rweak 0.007, Alpha 0.078, Orientation as input REM Formula found by SHELXT: C113 N17 O9 Cl2 Ir2 REM ABIN CELL 0.71073 13.8139 19.0358 20.5748 73.412 70.691 74.102 ZERR 2 0.0005 0.0008 0.0007 0.001 0.001 0.001 LATT 1 SFAC C H Cl Ir N O UNIT 224 152 4 4 16 8 L.S. 8 PLAN 5 TEMP -123.15 CONF BOND $H list 4 MORE -1 ABIN fmap 2 acta OMIT -2 50.1 OMIT 1 0 0 OMIT 1 0 1 OMIT 1 1 1 OMIT -1 0 1 OMIT -1 1 0 OMIT 0 -1 2 OMIT -1 1 2 OMIT 2 1 0 OMIT 1 0 2 REM REM REM WGHT 0.045800 16.662001 FVAR 0.19365 IR1 4 0.517278 0.757697 0.251487 11.00000 0.01986 0.01449 = 0.01586 0.00088 -0.00338 0.00133 IR2 4 0.318317 0.679967 0.201911 11.00000 0.02310 0.01808 = 0.01885 -0.00090 -0.00532 -0.00084 CL2 3 0.454513 0.637605 0.270324 11.00000 0.02371 0.01605 = 0.02184 0.00058 -0.00669 -0.00002 CL1 3 0.383106 0.799698 0.180991 11.00000 0.02383 0.01702 = 0.01988 -0.00010 -0.00705 0.00077 N007 5 0.185354 0.737304 0.265513 11.00000 0.02073 0.02792 = 0.02535 -0.00250 -0.00611 -0.00052 N1 5 0.431502 0.752321 0.356774 11.00000 0.02045 0.01939 = 0.01920 -0.00184 -0.00306 -0.00045 N00A 5 0.432370 0.617041 0.133700 11.00000 0.03233 0.01765 = 0.02051 -0.00106 -0.00826 -0.00244 N3 5 0.622472 0.769574 0.151323 11.00000 0.01887 0.01512 = 0.01832 0.00266 -0.00395 -0.00023 O1 6 0.910470 0.619783 0.274040 11.00000 0.01832 0.06422 = 0.04277 0.01395 -0.00361 0.00401 N4 5 0.692897 0.849522 0.056819 11.00000 0.02921 0.01870 = 0.02054 0.00236 -0.00472 0.00120 N00F 5 0.046769 0.830334 0.265879 11.00000 0.02306 0.03271 = 0.02555 -0.00587 -0.00600 -0.00048 N2 5 0.427174 0.695363 0.468275 11.00000 0.02628 0.02385 = 0.01817 0.00174 -0.00491 0.00162 O2 6 0.466264 1.028658 0.313401 11.00000 0.05616 0.02974 = 0.04747 -0.01961 -0.00850 -0.00494 O00I 6 0.210360 0.718984 -0.035104 11.00000 0.06219 0.04986 = 0.03942 -0.01881 -0.02886 0.01571 C00J 1 0.077936 0.816068 0.110441 11.00000 0.02759 0.02487 = 0.03206 -0.00294 -0.01045 0.00133 AFIX 43 H00J 2 0.019672 0.854193 0.124334 11.00000 -1.20000 AFIX 0 C00L 1 0.054713 0.806782 0.335028 11.00000 0.02725 0.03134 = 0.02478 -0.00464 -0.00545 -0.00683 C00M 1 0.125082 0.785746 0.226151 11.00000 0.01924 0.02566 = 0.02358 -0.00573 -0.00164 -0.00414 C00N 1 0.138809 0.747140 0.334399 11.00000 0.02318 0.02748 = 0.02349 -0.00424 -0.00496 -0.00396 C28 1 0.535804 0.861789 0.237527 11.00000 0.02167 0.01830 = 0.02828 -0.00207 -0.00681 -0.00173 C26 1 0.267330 0.854081 0.383870 11.00000 0.02252 0.02211 = 0.02657 -0.00557 -0.00558 0.00070 C00Q 1 0.141448 0.778819 0.155548 11.00000 0.02419 0.02376 = 0.02349 -0.00250 -0.00685 -0.00540 C35 1 0.714752 0.920378 0.011680 11.00000 0.02800 0.02063 = 0.01978 0.00745 0.00045 -0.00464 C21 1 0.195362 0.884115 0.441290 11.00000 0.03286 0.02999 = 0.02496 -0.00850 -0.00580 -0.00038 C1 1 0.629802 0.704951 0.298150 11.00000 0.02610 0.02094 = 0.02063 -0.00123 -0.00837 0.00231 C33 1 0.576223 0.896428 0.165828 11.00000 0.01975 0.02054 = 0.02456 0.00022 -0.00343 -0.00107 C6 1 0.592865 0.668755 0.369644 11.00000 0.02870 0.01941 = 0.02564 -0.00019 -0.00711 -0.00187 N00X 5 0.517356 0.502341 0.119891 11.00000 0.04377 0.01878 = 0.02617 -0.00456 -0.00980 0.00090 C25 1 0.267826 0.891645 0.314963 11.00000 0.02617 0.02334 = 0.02580 -0.00061 -0.00633 -0.00164 AFIX 43 H25 2 0.314702 0.870017 0.276981 11.00000 -1.20000 AFIX 0 C27 1 0.342267 0.787001 0.400318 11.00000 0.02433 0.01763 = 0.01606 -0.00101 -0.00333 0.00124 C7 1 0.482587 0.699599 0.399447 11.00000 0.02540 0.02059 = 0.01716 0.00020 -0.00503 -0.00147 C45 1 0.964138 0.705334 -0.132049 11.00000 0.04506 0.04322 = 0.02166 -0.01120 0.01416 -0.01037 AFIX 43 H45 2 1.009627 0.687437 -0.172505 11.00000 -1.20000 AFIX 0 C36 1 0.796370 0.946823 0.015130 11.00000 0.03201 0.03224 = 0.03092 0.00631 -0.00818 -0.00169 AFIX 43 H36 2 0.839980 0.918296 0.044701 11.00000 -1.20000 AFIX 0 C52 1 0.702592 0.597586 0.172667 11.00000 0.02367 0.02111 = 0.03495 -0.00056 -0.00186 -0.00049 AFIX 43 H52 2 0.646373 0.613901 0.210135 11.00000 -1.20000 AFIX 0 C14 1 0.338848 0.751970 0.469899 11.00000 0.02427 0.02460 = 0.02308 -0.00033 -0.00584 0.00117 C34 1 0.625898 0.842096 0.121718 11.00000 0.02155 0.01711 = 0.02284 0.00528 -0.00467 -0.00376 C2 1 0.737231 0.690972 0.266616 11.00000 0.02433 0.02767 = 0.02512 0.00412 -0.00716 -0.00577 AFIX 43 H2 2 0.764630 0.718096 0.220409 11.00000 -1.20000 AFIX 0 C018 1 0.247584 0.704318 0.071003 11.00000 0.03345 0.02381 = 0.03066 -0.00663 -0.01040 0.00367 AFIX 43 H018 2 0.305020 0.665864 0.056682 11.00000 -1.20000 AFIX 0 C13 1 0.445477 0.574770 0.549733 11.00000 0.02938 0.03088 = 0.02489 -0.00076 -0.00851 -0.00186 AFIX 43 H13 2 0.407805 0.557816 0.528023 11.00000 -1.20000 AFIX 0 C01A 1 0.270365 0.582865 0.238667 11.00000 0.03161 0.02835 = 0.02995 0.00156 -0.01377 -0.00573 C01B 1 -0.032325 0.888119 0.239055 11.00000 0.02137 0.03396 = 0.02632 -0.00763 -0.00507 0.00163 C01C 1 -0.008783 0.956153 0.201055 11.00000 0.04382 0.03626 = 0.04513 -0.01053 -0.01614 -0.00223 AFIX 43 H01C 2 0.056797 0.967365 0.195467 11.00000 -1.20000 AFIX 0 O01D 6 0.075246 0.481621 0.374064 11.00000 0.05129 0.05998 = 0.07325 0.02353 -0.00707 -0.02749 C54 1 0.697072 0.729141 0.104010 11.00000 0.02398 0.02066 = 0.01760 -0.00159 -0.00354 0.00295 C01F 1 0.233156 0.634397 0.402763 11.00000 0.02851 0.03416 = 0.02578 -0.00345 -0.00319 -0.00891 AFIX 43 H01F 2 0.279520 0.620972 0.360435 11.00000 -1.20000 AFIX 0 C01G 1 0.229571 0.721493 0.135273 11.00000 0.02591 0.02559 = 0.02599 -0.00195 -0.00851 -0.00733 C01H 1 -0.085631 0.901870 0.395465 11.00000 0.03847 0.04148 = 0.04131 -0.01848 -0.01177 0.00271 AFIX 43 H01H 2 -0.096551 0.931502 0.351776 11.00000 -1.20000 AFIX 0 C29 1 0.502847 0.905296 0.287781 11.00000 0.02452 0.02418 = 0.02509 -0.00282 -0.00466 -0.00400 AFIX 43 H29 2 0.481303 0.882571 0.336387 11.00000 -1.20000 AFIX 0 C41 1 0.740754 0.778905 0.044282 11.00000 0.02514 0.02460 = 0.02284 0.00105 -0.00437 -0.00022 C01K 1 -0.009459 0.834990 0.396440 11.00000 0.02817 0.03979 = 0.02852 -0.00965 -0.00456 -0.00602 C53 1 0.737312 0.649919 0.111345 11.00000 0.02626 0.01727 = 0.02942 -0.00603 -0.00361 0.00295 C01M 1 0.240708 0.588458 0.467051 11.00000 0.03574 0.03991 = 0.02838 0.00190 -0.01192 -0.00922 AFIX 43 H01M 2 0.291754 0.543382 0.468854 11.00000 -1.20000 AFIX 0 C3 1 0.805038 0.637801 0.301863 11.00000 0.02549 0.03734 = 0.04073 0.00175 -0.00823 -0.00157 C01O 1 0.098695 0.798217 0.045857 11.00000 0.03715 0.03300 = 0.02768 -0.00570 -0.01862 0.00329 AFIX 43 H01O 2 0.055581 0.824003 0.015289 11.00000 -1.20000 AFIX 0 C01P 1 -0.127459 0.870448 0.247942 11.00000 0.02933 0.05670 = 0.04205 -0.01694 -0.00691 0.00090 AFIX 43 H01P 2 -0.142311 0.822838 0.273989 11.00000 -1.20000 AFIX 0 C01Q 1 0.183708 0.741914 0.026515 11.00000 0.03835 0.03130 = 0.03368 -0.00634 -0.01278 -0.00296 C01R 1 0.516463 0.622989 0.072996 11.00000 0.03073 0.01915 = 0.02468 -0.00518 -0.00873 0.00106 C30 1 0.501125 0.981534 0.267630 11.00000 0.03070 0.02398 = 0.04431 -0.00757 -0.01517 0.00043 C39 1 0.668292 1.029273 -0.071434 11.00000 0.04250 0.02793 = 0.03561 0.01164 -0.01431 -0.00381 AFIX 43 H39 2 0.625521 1.057355 -0.101687 11.00000 -1.20000 AFIX 0 C01U 1 0.482432 0.760017 0.021865 11.00000 0.03117 0.02562 = 0.02052 -0.00383 -0.00606 -0.00096 AFIX 43 H01U 2 0.422197 0.767501 0.060312 11.00000 -1.20000 AFIX 0 C12 1 0.482887 0.527815 0.604648 11.00000 0.04557 0.02294 = 0.02580 0.00723 -0.00929 -0.00525 AFIX 43 H12 2 0.470932 0.478119 0.620944 11.00000 -1.20000 AFIX 0 C24 1 0.201867 0.959511 0.300554 11.00000 0.03042 0.02969 = 0.02983 -0.00209 -0.00957 0.00349 AFIX 43 H24 2 0.203646 0.984523 0.253193 11.00000 -1.20000 AFIX 0 C01X 1 0.157843 0.700448 0.399538 11.00000 0.02458 0.03203 = 0.03495 -0.00592 -0.00886 -0.00495 C01Y 1 0.432427 0.543860 0.158339 11.00000 0.03453 0.01564 = 0.02646 -0.00239 -0.01224 0.00047 C20 1 0.190579 0.845011 0.514073 11.00000 0.03234 0.03957 = 0.02821 -0.01163 -0.00656 0.00535 C020 1 0.343444 0.521179 0.214658 11.00000 0.03508 0.02521 = 0.02849 0.00010 -0.01204 -0.00462 C40 1 0.649558 0.960729 -0.030087 11.00000 0.03164 0.03123 = 0.02685 0.00257 -0.00762 -0.00619 AFIX 43 H40 2 0.592916 0.941738 -0.030396 11.00000 -1.20000 AFIX 0 C8 1 0.463657 0.647219 0.526605 11.00000 0.02992 0.02380 = 0.01723 0.00404 -0.00393 -0.00088 C5 1 0.660715 0.615063 0.404552 11.00000 0.02563 0.03447 = 0.02566 0.00974 -0.00717 -0.00142 AFIX 43 H5 2 0.634591 0.589804 0.451796 11.00000 -1.20000 AFIX 0 C31 1 0.534947 1.015941 0.197034 11.00000 0.03575 0.01569 = 0.04232 -0.00061 -0.00939 -0.00399 AFIX 43 H31 2 0.532343 1.068351 0.183664 11.00000 -1.20000 AFIX 0 C9 1 0.515790 0.673196 0.558391 11.00000 0.04916 0.02618 = 0.03038 0.00317 -0.01605 -0.00906 AFIX 43 H9 2 0.526029 0.723321 0.543023 11.00000 -1.20000 AFIX 0 C026 1 0.542178 0.687625 0.020683 11.00000 0.03352 0.03506 = 0.02024 -0.00950 -0.00557 -0.00309 C027 1 0.629563 0.676366 -0.038459 11.00000 0.03684 0.02830 = 0.02248 -0.00830 -0.00402 0.00131 C32 1 0.571916 0.973677 0.147150 11.00000 0.03085 0.01873 = 0.03100 0.00474 -0.00679 -0.00025 AFIX 43 H32 2 0.595139 0.997099 0.098892 11.00000 -1.20000 AFIX 0 C15 1 0.260180 0.776143 0.529312 11.00000 0.03153 0.03274 = 0.02402 -0.00297 -0.00547 -0.00368 C02A 1 0.088763 0.721691 0.463332 11.00000 0.03119 0.04253 = 0.02282 -0.00390 -0.00321 -0.00914 C02B 1 0.178064 0.570096 0.290546 11.00000 0.03323 0.03385 = 0.03762 0.00070 -0.01173 -0.00853 AFIX 43 H02B 2 0.126828 0.611128 0.306021 11.00000 -1.20000 AFIX 0 C02C 1 0.570724 0.551785 0.065081 11.00000 0.03797 0.02123 = 0.02649 -0.00234 -0.00618 -0.00141 C02D 1 0.596890 0.810249 -0.087553 11.00000 0.04490 0.02862 = 0.02188 0.00285 -0.00722 -0.00566 AFIX 43 H02D 2 0.616100 0.852040 -0.123631 11.00000 -1.20000 AFIX 0 C48 1 0.820915 0.625662 0.055023 11.00000 0.03662 0.03077 = 0.03276 -0.00824 0.00059 0.00593 C02F 1 0.689538 0.601468 -0.044799 11.00000 0.03766 0.02973 = 0.03245 -0.01124 -0.00134 0.00041 C22 1 0.129873 0.953418 0.425029 11.00000 0.03738 0.03505 = 0.03288 -0.00843 -0.00505 0.00918 AFIX 43 H22 2 0.081984 0.975331 0.462548 11.00000 -1.20000 AFIX 0 C02H 1 0.009015 0.791343 0.460842 11.00000 0.03556 0.04176 = 0.02888 -0.00982 -0.00350 -0.00849 C16 1 0.249652 0.736156 0.599776 11.00000 0.03663 0.04532 = 0.02083 -0.00128 -0.00201 0.00504 AFIX 43 H16 2 0.295326 0.689558 0.609807 11.00000 -1.20000 AFIX 0 C4 1 0.765818 0.598612 0.370476 11.00000 0.02723 0.04473 = 0.03464 0.01435 -0.01046 0.00219 AFIX 43 H4 2 0.811661 0.560623 0.393612 11.00000 -1.20000 AFIX 0 C02K 1 0.546386 0.421965 0.140618 11.00000 0.04418 0.02128 = 0.03126 -0.00352 -0.01433 0.00033 C51 1 0.748198 0.523345 0.179593 11.00000 0.04182 0.01948 = 0.04578 -0.00158 0.00085 0.00413 AFIX 43 H51 2 0.724118 0.488708 0.221834 11.00000 -1.20000 AFIX 0 C02M 1 0.321438 0.448504 0.242384 11.00000 0.05216 0.02864 = 0.04337 0.00757 -0.02142 -0.01511 AFIX 43 H02M 2 0.369140 0.407242 0.224840 11.00000 -1.20000 AFIX 0 C02N 1 0.508194 0.820136 -0.030595 11.00000 0.03638 0.02078 = 0.02764 -0.00275 -0.01093 0.00081 AFIX 43 H02N 2 0.466034 0.868544 -0.028442 11.00000 -1.20000 AFIX 0 C38 1 0.748327 1.057063 -0.069078 11.00000 0.04920 0.02416 = 0.04101 0.01607 -0.00774 -0.00877 AFIX 43 H38 2 0.759981 1.104704 -0.097253 11.00000 -1.20000 AFIX 0 C02P 1 -0.082740 1.008315 0.170914 11.00000 0.07030 0.03669 = 0.06119 -0.00331 -0.03004 0.01378 AFIX 43 H02P 2 -0.067939 1.055759 0.144250 11.00000 -1.20000 AFIX 0 C02Q 1 0.099337 0.672670 0.527649 11.00000 0.04623 0.05321 = 0.01931 -0.00581 -0.00079 -0.00602 AFIX 43 H02Q 2 0.053958 0.684708 0.570780 11.00000 -1.20000 AFIX 0 C37 1 0.812168 1.016675 -0.026279 11.00000 0.03674 0.04152 = 0.05143 0.00458 -0.00850 -0.01773 AFIX 43 H37 2 0.867283 1.036709 -0.025085 11.00000 -1.20000 AFIX 0 C02S 1 0.160670 0.497944 0.319636 11.00000 0.03679 0.04716 = 0.04672 0.01316 -0.00895 -0.01649 C42 1 0.820455 0.756532 -0.015822 11.00000 0.02712 0.03183 = 0.02321 0.00114 -0.00281 -0.00084 C02U 1 -0.054558 0.815814 0.522621 11.00000 0.05276 0.05471 = 0.03230 -0.01399 -0.00262 -0.00284 AFIX 43 H02U 2 -0.046172 0.786588 0.567038 11.00000 -1.20000 AFIX 0 C02V 1 0.173620 0.608172 0.529118 11.00000 0.05230 0.04718 = 0.02013 0.00289 -0.00735 -0.01015 AFIX 43 H02V 2 0.179434 0.576408 0.573181 11.00000 -1.20000 AFIX 0 C02W 1 0.661526 0.537505 0.007836 11.00000 0.03695 0.03047 = 0.03439 -0.01033 -0.00436 0.00520 C02X 1 0.531018 0.376514 0.104280 11.00000 0.06272 0.02345 = 0.03079 -0.00302 -0.01979 -0.00123 AFIX 43 H02X 2 0.504018 0.397810 0.064513 11.00000 -1.20000 AFIX 0 C44 1 0.927905 0.780538 -0.136083 11.00000 0.04295 0.05847 = 0.02396 -0.00100 0.00364 -0.01045 AFIX 43 H44 2 0.952764 0.814877 -0.178355 11.00000 -1.20000 AFIX 0 C47 1 0.860445 0.678453 -0.009483 11.00000 0.02951 0.03690 = 0.03321 -0.00654 0.00222 -0.00123 C030 1 -0.200404 0.923831 0.217955 11.00000 0.02677 0.08695 = 0.05755 -0.02671 -0.01379 0.00817 AFIX 43 H030 2 -0.266618 0.913234 0.224188 11.00000 -1.20000 AFIX 0 C43 1 0.856142 0.806691 -0.079714 11.00000 0.03211 0.03893 = 0.02945 -0.00206 -0.00276 -0.00377 AFIX 43 H43 2 0.830165 0.858942 -0.083598 11.00000 -1.20000 AFIX 0 C56 1 0.953621 0.649539 0.201542 11.00000 0.02038 0.05362 = 0.04522 -0.00374 -0.00216 -0.00298 AFIX 137 H56A 2 0.920173 0.635653 0.173083 11.00000 -1.50000 H56B 2 1.029045 0.629348 0.188166 11.00000 -1.50000 H56C 2 0.941429 0.704154 0.193333 11.00000 -1.50000 AFIX 0 C11 1 0.537286 0.552386 0.635934 11.00000 0.05352 0.03830 = 0.02714 0.00438 -0.01913 -0.00488 AFIX 43 H11 2 0.563964 0.519384 0.673170 11.00000 -1.20000 AFIX 0 C46 1 0.934242 0.655234 -0.068659 11.00000 0.05023 0.03923 = 0.04441 -0.00901 0.00524 -0.00060 AFIX 43 H46 2 0.964869 0.603612 -0.065407 11.00000 -1.20000 AFIX 0 C035 1 0.555709 0.299574 0.126965 11.00000 0.06485 0.02501 = 0.05064 -0.01265 -0.02109 -0.00049 AFIX 43 H035 2 0.546147 0.267645 0.102513 11.00000 -1.20000 AFIX 0 C23 1 0.132400 0.991038 0.356442 11.00000 0.04183 0.03316 = 0.03459 -0.00535 -0.00759 0.01516 AFIX 43 H23 2 0.087155 1.038076 0.347343 11.00000 -1.20000 AFIX 0 C037 1 0.656125 0.739607 -0.090985 11.00000 0.04046 0.03584 = 0.02286 -0.00640 0.00151 0.00001 AFIX 43 H037 2 0.716364 0.733317 -0.129687 11.00000 -1.20000 AFIX 0 C10 1 0.553362 0.624895 0.613472 11.00000 0.05839 0.04185 = 0.03365 0.00021 -0.02414 -0.01493 AFIX 43 H10 2 0.590240 0.641862 0.635733 11.00000 -1.20000 AFIX 0 C039 1 -0.177639 0.991317 0.179649 11.00000 0.04961 0.06535 = 0.06275 -0.01376 -0.02867 0.02219 AFIX 43 H039 2 -0.227770 1.027174 0.158658 11.00000 -1.20000 AFIX 0 C03A 1 0.833340 0.517534 -0.109516 11.00000 0.06082 0.04957 = 0.05866 -0.02857 0.01598 0.00468 AFIX 43 H03A 2 0.890699 0.510670 -0.149793 11.00000 -1.20000 AFIX 0 C03B 1 0.232026 0.437647 0.294151 11.00000 0.06027 0.03276 = 0.05613 0.01571 -0.02185 -0.02199 AFIX 43 H03B 2 0.218004 0.388603 0.313134 11.00000 -1.20000 AFIX 0 C03C 1 0.585631 0.392025 0.198198 11.00000 0.06045 0.02730 = 0.04395 -0.00554 -0.02284 -0.00309 AFIX 43 H03C 2 0.596848 0.423581 0.222295 11.00000 -1.20000 AFIX 0 C17 1 0.173655 0.764291 0.653957 11.00000 0.05813 0.07171 = 0.01496 -0.00077 -0.00161 0.00566 AFIX 43 H17 2 0.168737 0.737335 0.701174 11.00000 -1.20000 AFIX 0 C19 1 0.115970 0.870745 0.571818 11.00000 0.04865 0.05108 = 0.03550 -0.01211 -0.00404 0.01528 AFIX 43 H19 2 0.070606 0.917889 0.563496 11.00000 -1.20000 AFIX 0 C18 1 0.105419 0.829905 0.641315 11.00000 0.05221 0.11411 = 0.02625 -0.03464 -0.01011 0.04255 AFIX 43 H18 2 0.051451 0.847754 0.679027 11.00000 -1.20000 AFIX 0 C03G 1 -0.127892 0.880453 0.520270 11.00000 0.05468 0.06112 = 0.03682 -0.02547 0.00359 0.00213 AFIX 43 H03G 2 -0.168912 0.895737 0.562924 11.00000 -1.20000 AFIX 0 C03I 1 -0.143600 0.924346 0.456473 11.00000 0.05196 0.05143 = 0.04551 -0.02241 -0.00986 0.00656 AFIX 43 H03I 2 -0.194314 0.969616 0.455431 11.00000 -1.20000 AFIX 0 C49 1 0.865322 0.547784 0.064474 11.00000 0.04861 0.03799 = 0.05350 -0.01063 0.01701 0.01250 AFIX 43 H49 2 0.921157 0.529931 0.027605 11.00000 -1.20000 AFIX 0 C03K 1 0.723662 0.465549 0.001647 11.00000 0.05158 0.02864 = 0.04797 -0.01359 -0.00407 0.00578 AFIX 43 H03K 2 0.706627 0.423179 0.037667 11.00000 -1.20000 AFIX 0 C03M 1 0.807693 0.456556 -0.055538 11.00000 0.06398 0.02790 = 0.06815 -0.01670 0.00111 0.00937 AFIX 43 H03M 2 0.849140 0.408085 -0.058503 11.00000 -1.20000 AFIX 0 C03N 1 0.012862 0.540007 0.411152 11.00000 0.04269 0.09535 = 0.04186 0.00755 -0.00587 -0.02946 AFIX 137 H03D 2 -0.016065 0.582595 0.378370 11.00000 -1.50000 H03E 2 0.056769 0.556086 0.430831 11.00000 -1.50000 H03F 2 -0.044460 0.520966 0.449426 11.00000 -1.50000 AFIX 0 C03O 1 0.594115 0.269439 0.184979 11.00000 0.07457 0.01989 = 0.05192 0.00041 -0.02503 -0.00006 AFIX 43 H03O 2 0.610712 0.216671 0.200470 11.00000 -1.20000 AFIX 0 C03P 1 0.144101 0.750160 -0.079188 11.00000 0.09136 0.09016 = 0.06373 -0.04070 -0.05200 0.03333 AFIX 137 H03H 2 0.162842 0.721039 -0.115440 11.00000 -1.50000 H03J 2 0.151610 0.801924 -0.101782 11.00000 -1.50000 H03L 2 0.071431 0.749356 -0.051226 11.00000 -1.50000 AFIX 0 C03Q 1 0.774740 0.587958 -0.103980 11.00000 0.05642 0.04333 = 0.04390 -0.00915 0.00575 -0.00015 AFIX 43 H03Q 2 0.792278 0.629123 -0.141443 11.00000 -1.20000 AFIX 0 C50 1 0.830198 0.498382 0.124587 11.00000 0.05507 0.02765 = 0.06859 -0.00537 0.00767 0.01454 AFIX 43 H50 2 0.861356 0.446736 0.129329 11.00000 -1.20000 AFIX 0 C55 1 0.421451 0.998136 0.386178 11.00000 0.08930 0.04224 = 0.05588 -0.02477 -0.01099 -0.00490 AFIX 137 H55A 2 0.361077 0.977712 0.390751 11.00000 -1.50000 H55B 2 0.398774 1.037599 0.412998 11.00000 -1.50000 H55C 2 0.473829 0.958207 0.404594 11.00000 -1.50000 AFIX 0 C03T 1 0.608554 0.314713 0.220435 11.00000 0.07380 0.03079 = 0.05062 0.00591 -0.03152 0.00000 AFIX 43 H03T 2 0.634486 0.293189 0.260640 11.00000 -1.20000 AFIX 0 HKLF 4 REM st21d_a.res in P-1 REM wR2 = 0.0963, GooF = S = 1.027, Restrained GooF = 1.027 for all data REM R1 = 0.0386 for 14507 Fo > 4sig(Fo) and 0.0460 for all 16918 data REM 1157 parameters refined using 0 restraints END WGHT 0.0458 16.6699 REM Highest difference peak 3.277, deepest hole -0.779, 1-sigma level 0.114 Q1 1 0.7029 0.7266 0.0437 11.00000 0.05 3.28 Q2 1 0.2701 0.7646 0.4403 11.00000 0.05 2.96 Q3 1 0.9028 0.8042 0.0936 11.00000 0.05 2.80 Q4 1 0.2804 0.6571 0.1891 11.00000 0.05 2.43 Q5 1 0.4942 0.7286 0.2290 11.00000 0.05 2.28 ; _shelx_res_checksum 8514 _shelx_hkl_file ; -1 0 0 -0.20 0.20 -2 0 0 1.80 1.30 -2 0 0 2.70 1.00 2 0 0 4.00 1.50 2 0 0 4.00 0.90 -3 0 0 1231.38 29.40 -3 0 0 1252.47 27.80 3 0 0 1172.38 29.10 3 0 0 1232.68 27.70 -4 0 0 351.36 9.60 -4 0 0 348.97 11.50 4 0 0 348.37 9.60 -5 0 0 1238.58 32.20 -5 0 0 1278.67 29.60 5 0 0 1226.78 31.90 5 0 0 1261.57 29.50 -6 0 0 1250.37 33.30 -6 0 0 1230.38 29.90 6 0 0 1259.97 32.90 6 0 0 1237.78 29.80 -7 0 0 256.97 9.20 -7 0 0 244.08 11.90 7 0 0 254.77 11.60 7 0 0 261.67 9.00 -8 0 0 80.29 7.80 -8 0 0 73.09 5.30 8 0 0 78.79 5.00 8 0 0 69.59 6.80 -9 0 0 8.10 3.10 -9 0 0 2.80 4.30 9 0 0 4.20 2.40 9 0 0 4.70 3.60 -10 0 0 93.99 6.80 -10 0 0 89.89 10.50 10 0 0 80.69 5.70 -11 0 0 147.39 20.70 -11 0 0 132.79 8.40 11 0 0 132.59 7.40 -12 0 0 87.79 11.60 -12 0 0 82.19 7.40 12 0 0 81.99 6.30 -13 0 0 8.40 6.90 -13 0 0 11.40 4.80 13 0 0 11.00 3.50 -14 0 0 110.29 9.10 -14 0 0 114.89 14.40 14 0 0 112.69 7.90 -15 0 0 52.79 10.40 -15 0 0 32.10 6.40 -15 1 0 448.26 18.50 -15 1 0 451.25 24.40 14 -1 0 61.79 7.30 -14 1 0 49.20 7.80 -14 1 0 54.09 9.90 13 -1 0 18.00 4.10 -13 1 0 2.10 4.80 -13 1 0 24.50 7.90 12 -1 0 82.49 6.60 -12 1 0 79.69 11.40 11 -1 0 290.27 11.90 -11 1 0 298.77 12.90 -11 1 0 291.07 18.80 10 -1 0 450.45 15.20 -10 1 0 469.25 16.20 -10 1 0 434.46 19.40 9 -1 0 215.98 9.30 -9 1 0 185.38 12.00 -9 1 0 241.18 10.20 8 -1 0 12.10 4.10 8 -1 0 11.70 2.70 -8 1 0 12.20 3.40 -8 1 0 8.20 4.00 7 -1 0 18.80 4.20 7 -1 0 20.30 3.40 -7 1 0 13.00 3.10 -7 1 0 21.80 4.90 6 -1 0 7.50 3.50 -6 1 0 19.90 3.30 -6 1 0 12.30 4.10 5 -1 0 438.56 12.90 5 -1 0 472.85 15.00 -5 1 0 441.76 15.00 -5 1 0 459.15 13.10 4 -1 0 371.56 10.90 4 -1 0 374.26 12.20 -4 1 0 383.76 12.50 -4 1 0 378.66 10.90 3 -1 0 10.00 2.40 3 -1 0 9.50 1.90 -3 1 0 9.60 1.90 -3 1 0 10.30 2.50 2 -1 0 107.79 4.80 2 -1 0 126.99 4.40 -2 1 0 123.89 5.00 -2 1 0 125.89 4.40 1 -1 0 36.00 1.80 1 -1 0 36.00 2.00 -1 1 0 36.80 2.00 -2 -1 0 25.50 2.20 2 1 0 22.70 2.30 -3 -1 0 21.90 2.90 -3 -1 0 23.60 1.60 3 1 0 20.60 2.80 3 1 0 22.40 1.50 -4 -1 0 20.20 1.80 -4 -1 0 20.30 3.10 4 1 0 16.40 1.70 4 1 0 18.70 2.90 -5 -1 0 29.60 2.50 -5 -1 0 33.00 4.40 5 1 0 25.60 2.30 5 1 0 32.20 4.30 -6 -1 0 155.88 8.60 -6 -1 0 153.08 5.80 6 1 0 146.99 5.60 6 1 0 163.48 8.50 -7 -1 0 18.50 4.70 -7 -1 0 21.90 3.10 7 1 0 19.70 2.70 7 1 0 11.00 3.80 -8 -1 0 719.23 23.60 -8 -1 0 717.23 18.90 8 1 0 717.33 18.60 8 1 0 679.83 22.40 -9 -1 0 1093.79 32.70 -9 -1 0 1090.79 27.20 9 1 0 1041.00 26.70 9 1 0 1038.90 31.50 -10 -1 0 849.22 22.70 -10 -1 0 813.72 28.20 10 1 0 803.32 21.90 -11 -1 0 132.39 7.80 -11 -1 0 113.89 11.60 11 1 0 135.59 6.90 -12 -1 0 0.70 5.00 -12 -1 0 -3.80 3.30 12 1 0 4.70 2.60 -13 -1 0 101.49 12.70 -13 -1 0 92.09 7.20 13 1 0 99.49 6.50 -14 -1 0 379.16 21.50 -14 -1 0 367.06 14.10 14 1 0 379.56 13.30 -15 -1 0 313.87 20.70 -15 -1 0 304.77 12.60 -16 -1 0 145.59 25.70 -15 2 0 39.70 8.30 -15 2 0 39.90 10.20 14 -2 0 126.19 9.20 -14 2 0 128.09 15.50 -14 2 0 119.69 10.30 13 -2 0 10.40 4.00 -13 2 0 12.10 5.10 -13 2 0 10.40 5.80 12 -2 0 152.38 8.80 -12 2 0 148.79 13.20 -12 2 0 124.29 9.80 11 -2 0 140.69 8.60 -11 2 0 146.39 12.80 -11 2 0 148.59 9.70 10 -2 0 18.70 3.80 -10 2 0 17.10 6.20 9 -2 0 2.00 2.70 -9 2 0 -2.80 3.90 -9 2 0 5.80 3.70 8 -2 0 157.48 9.80 8 -2 0 159.88 8.00 -8 2 0 171.08 8.60 -8 2 0 163.28 10.60 7 -2 0 1778.42 42.90 7 -2 0 1747.73 45.40 -7 2 0 1776.42 43.10 -7 2 0 1711.73 45.80 6 -2 0 2120.19 50.29 -6 2 0 2153.18 50.49 5 -2 0 365.36 11.70 5 -2 0 350.26 12.90 -5 2 0 348.77 13.30 -5 2 0 371.26 11.80 4 -2 0 65.49 4.20 4 -2 0 67.69 5.00 -4 2 0 70.39 5.30 -4 2 0 84.39 4.70 3 -2 0 7.30 2.00 3 -2 0 4.80 2.10 -3 2 0 8.10 2.00 -3 2 0 4.70 2.30 2 -2 0 1259.07 29.70 2 -2 0 1307.27 29.90 2 -2 0 1261.17 30.20 -2 2 0 1291.47 29.90 -2 2 0 1278.07 30.30 1 -2 0 1781.82 40.30 1 -2 0 1848.12 40.60 1 -2 0 1799.22 40.70 -1 2 0 1817.12 40.30 -1 2 0 1815.62 40.60 -1 2 0 1813.12 40.70 0 -2 0 5883.11 185.08 -1 -2 0 380.76 9.70 -1 -2 0 376.46 9.10 1 2 0 389.86 9.60 2 2 0 421.26 11.40 -3 -2 0 75.89 4.40 3 2 0 72.49 4.40 -4 -2 0 41.00 4.00 4 2 0 48.90 4.10 -5 -2 0 985.30 26.00 -5 -2 0 954.60 21.90 5 2 0 991.60 25.80 5 2 0 969.10 21.90 -6 -2 0 16.10 2.10 -6 -2 0 17.20 4.10 6 2 0 16.10 2.00 6 2 0 9.70 3.50 -7 -2 0 8.20 3.80 -7 -2 0 15.20 2.30 7 2 0 8.80 1.80 7 2 0 12.90 4.10 -8 -2 0 1.80 3.80 -8 -2 0 1.10 1.80 8 2 0 5.10 3.40 8 2 0 1.80 1.60 -9 -2 0 138.49 6.30 -9 -2 0 144.09 10.30 9 2 0 142.09 9.60 9 2 0 136.09 5.80 -10 -2 0 477.15 14.30 -10 -2 0 506.15 20.60 10 2 0 477.85 13.70 -11 -2 0 219.78 14.30 -11 -2 0 209.28 8.80 11 2 0 213.68 8.20 -12 -2 0 7.40 3.40 -12 -2 0 12.50 7.00 12 2 0 12.50 3.10 -13 -2 0 150.28 13.80 -13 -2 0 141.69 7.30 13 2 0 137.39 6.80 -14 -2 0 6.40 3.60 -14 -2 0 6.50 7.40 -15 -2 0 4.70 7.60 -16 -2 0 32.50 10.70 15 -3 0 57.39 10.80 -15 3 0 63.29 11.60 -15 3 0 41.40 9.30 14 -3 0 1.90 5.50 -14 3 0 2.60 6.00 -14 3 0 1.70 5.60 13 -3 0 4.90 3.90 -13 3 0 0.00 4.70 -13 3 0 1.40 6.70 12 -3 0 106.49 8.10 -12 3 0 93.79 9.50 -12 3 0 121.89 13.90 -11 3 0 548.65 23.80 -11 3 0 539.95 20.00 10 -3 0 611.84 20.10 -10 3 0 573.94 23.70 -10 3 0 607.14 20.70 9 -3 0 8.90 3.70 -9 3 0 0.40 3.30 -9 3 0 -2.80 4.30 8 -3 0 228.78 12.10 8 -3 0 219.28 10.10 -8 3 0 212.78 12.30 -8 3 0 219.88 10.60 7 -3 0 26.40 4.30 7 -3 0 26.10 5.50 -7 3 0 18.00 4.90 -7 3 0 23.50 4.40 6 -3 0 361.36 12.80 6 -3 0 345.97 14.00 -6 3 0 372.16 14.80 -6 3 0 378.96 13.10 5 -3 0 822.52 22.10 5 -3 0 776.02 23.10 -5 3 0 786.72 21.90 -5 3 0 812.42 23.80 4 -3 0 361.26 11.70 4 -3 0 330.47 11.30 4 -3 0 344.57 12.20 -4 3 0 346.97 12.50 -4 3 0 356.76 11.60 3 -3 0 13.40 3.20 3 -3 0 15.50 2.80 3 -3 0 11.70 2.50 -3 3 0 11.00 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82.39 12.70 -13 -10 5 303.07 22.20 -12 -10 5 452.45 23.20 -11 -10 5 137.49 12.70 -10 -10 5 6.30 5.60 -9 -10 5 9.40 6.20 8 10 -5 653.93 17.20 -8 -10 5 661.43 24.20 7 10 -5 734.53 19.50 -7 -10 5 719.03 24.80 6 10 -5 707.43 19.30 6 10 -5 673.03 22.80 -6 -10 5 655.13 19.50 -6 -10 5 667.93 23.00 5 10 -5 60.59 7.20 5 10 -5 67.89 5.40 -5 -10 5 66.59 5.50 -5 -10 5 61.79 7.40 4 10 -5 173.78 9.30 4 10 -5 174.08 8.70 -4 -10 5 172.48 8.90 -4 -10 5 164.78 9.90 3 10 -5 163.18 8.60 -3 -10 5 164.88 9.70 -3 -10 5 159.68 8.90 2 10 -5 511.95 16.50 2 10 -5 511.65 17.60 -2 -10 5 513.35 17.90 -2 -10 5 499.05 17.20 1 10 -5 357.36 13.00 1 10 -5 378.26 14.70 -1 -10 5 372.66 13.40 -1 -10 5 370.36 14.90 0 10 -5 6.30 3.00 0 10 -5 11.60 3.90 0 -10 5 4.90 2.70 0 -10 5 4.60 3.90 -1 10 -5 253.57 12.50 -1 10 -5 265.07 10.70 1 -10 5 260.27 12.80 1 -10 5 268.07 10.70 -2 10 -5 21.80 5.20 -2 10 -5 25.60 4.10 2 -10 5 21.60 4.90 2 -10 5 24.40 4.20 -3 10 -5 89.09 6.20 -3 10 -5 87.59 8.30 3 -10 5 94.99 7.20 3 -10 5 82.89 6.30 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19.40 6.10 -7 -9 9 31.40 5.00 6 9 -9 28.30 5.90 6 9 -9 39.40 5.10 -6 -9 9 25.00 5.00 -6 -9 9 42.50 6.70 5 9 -9 55.29 7.10 5 9 -9 59.99 6.70 -5 -9 9 53.89 6.90 -5 -9 9 65.29 7.70 4 9 -9 257.37 11.60 4 9 -9 249.68 11.30 -4 -9 9 240.48 12.30 -4 -9 9 240.88 11.60 3 9 -9 235.18 10.20 3 9 -9 246.38 11.70 -3 -9 9 217.58 12.00 -3 -9 9 258.27 14.90 2 9 -9 4.10 2.50 2 9 -9 6.40 3.60 -2 -9 9 9.90 3.60 -2 -9 9 4.20 3.40 1 9 -9 187.38 10.90 1 9 -9 178.18 8.00 -1 -9 9 177.98 8.80 -1 -9 9 207.08 11.40 0 9 -9 827.62 21.60 0 9 -9 795.72 26.00 0 -9 9 774.72 26.20 0 -9 9 768.82 22.10 -1 9 -9 1831.02 43.80 -1 9 -9 1850.21 49.70 1 -9 9 1862.81 44.30 -2 9 -9 1727.43 41.50 -2 9 -9 1703.03 47.60 2 -9 9 1704.63 42.30 2 -9 9 1820.32 42.10 -3 9 -9 260.27 14.10 -3 9 -9 250.27 9.60 3 -9 9 254.27 9.80 3 -9 9 258.57 10.30 -4 9 -9 71.39 9.70 4 -9 9 58.59 5.40 4 -9 9 59.99 5.20 -5 9 -9 469.75 20.40 5 -9 9 477.15 15.60 5 -9 9 476.95 16.10 -6 9 -9 692.83 25.80 6 -9 9 657.33 20.30 6 -9 9 619.94 20.70 -7 9 -9 874.91 31.00 7 -9 9 870.71 25.70 -8 9 -9 161.78 12.70 8 -9 9 143.29 9.50 8 -9 9 163.88 10.30 -9 9 -9 -0.40 5.20 9 -9 9 -5.80 3.10 -10 9 -9 2.20 5.90 10 -9 9 2.90 4.30 -11 9 -9 54.49 9.80 11 -9 9 66.49 8.40 -12 9 -9 163.88 14.60 12 -9 9 149.79 12.10 -13 9 -9 65.19 11.20 13 -9 9 60.29 9.60 -12 -8 9 1.00 7.30 -11 -8 9 7.00 5.90 -10 -8 9 263.37 16.80 -9 -8 9 648.64 25.50 8 8 -9 307.77 10.50 -8 -8 9 332.77 16.70 7 8 -9 2.80 4.00 7 8 -9 3.40 2.70 -7 -8 9 6.40 4.70 -7 -8 9 6.80 3.20 6 8 -9 0.40 2.90 6 8 -9 -2.30 3.90 -6 -8 9 -2.60 3.40 -6 -8 9 -1.30 3.50 5 8 -9 38.80 5.70 -5 -8 9 38.20 6.10 -5 -8 9 36.70 6.10 4 8 -9 338.17 13.40 4 8 -9 309.57 12.80 -4 -8 9 340.27 13.50 -4 -8 9 321.67 13.90 3 8 -9 468.25 16.80 3 8 -9 437.46 15.00 -3 -8 9 452.95 17.10 -3 -8 9 449.46 15.30 2 8 -9 4.00 3.60 2 8 -9 9.70 2.70 -2 -8 9 -0.50 2.50 -2 -8 9 1.10 3.00 1 8 -9 362.66 11.70 1 8 -9 350.06 14.70 -1 -8 9 346.07 12.00 -1 -8 9 344.77 15.90 0 8 -9 183.78 10.70 0 8 -9 199.08 7.70 0 -8 9 197.08 8.20 0 -8 9 184.58 10.80 -1 8 -9 142.49 6.70 -1 8 -9 147.39 10.20 1 -8 9 128.09 9.60 1 -8 9 146.89 6.80 -2 8 -9 365.36 16.10 -2 8 -9 368.16 11.40 2 -8 9 360.86 12.00 2 -8 9 357.96 11.60 2 -8 9 371.66 16.30 -3 8 -9 177.18 11.30 -3 8 -9 158.38 6.90 3 -8 9 173.68 7.40 3 -8 9 167.28 7.60 -4 8 -9 81.69 8.70 4 -8 9 67.59 5.20 4 -8 9 66.89 5.40 -5 8 -9 396.56 18.30 5 -8 9 455.55 14.90 5 -8 9 437.76 14.20 -6 8 -9 38.60 7.50 6 -8 9 48.50 5.80 6 -8 9 47.30 5.60 -7 8 -9 29.30 8.20 7 -8 9 25.70 4.50 7 -8 9 26.30 5.00 -8 8 -9 65.09 9.60 8 -8 9 94.79 7.40 8 -8 9 79.49 7.10 -9 8 -9 55.39 9.30 9 -8 9 68.69 7.80 9 -8 9 67.69 9.60 -10 8 -9 342.17 18.70 10 -8 9 360.76 15.80 -11 8 -9 227.98 15.40 11 -8 9 222.48 15.30 -12 8 -9 44.00 9.40 12 -8 9 34.00 7.20 -13 8 -9 4.70 6.70 13 -8 9 -2.60 5.20 -12 -7 9 13.70 7.50 -11 -7 9 85.29 12.20 -10 -7 9 60.19 9.70 -9 -7 9 23.00 6.80 8 7 -9 2.80 2.30 -8 -7 9 -1.70 5.00 7 7 -9 108.29 7.60 7 7 -9 102.89 6.00 -7 -7 9 108.39 9.60 -7 -7 9 100.69 6.70 6 7 -9 338.07 15.10 6 7 -9 344.77 12.60 6 7 -9 332.27 14.20 -6 -7 9 343.47 13.20 -6 -7 9 347.67 15.10 5 7 -9 571.64 17.70 5 7 -9 530.65 18.80 -5 -7 9 538.45 18.90 -5 -7 9 536.65 18.40 4 7 -9 215.58 10.30 4 7 -9 213.48 10.20 -4 -7 9 196.08 10.60 -4 -7 9 212.48 11.70 3 7 -9 12.50 3.20 3 7 -9 9.20 3.40 -3 -7 9 13.50 4.60 -3 -7 9 9.60 3.20 2 7 -9 74.19 6.60 2 7 -9 65.09 4.90 -2 -7 9 62.09 5.20 -2 -7 9 70.49 7.80 1 7 -9 448.86 13.40 1 7 -9 473.15 17.10 -1 -7 9 449.86 13.60 -1 -7 9 418.76 16.70 0 7 -9 1716.73 40.60 0 7 -9 1824.72 46.30 0 -7 9 1697.73 40.80 -1 7 -9 1330.77 37.30 -1 7 -9 1323.07 31.40 1 -7 9 1323.87 31.80 1 -7 9 1332.47 37.60 -2 7 -9 244.28 12.60 -2 7 -9 250.37 8.30 2 -7 9 239.88 12.80 2 -7 9 271.97 9.10 2 -7 9 251.47 8.50 -3 7 -9 81.29 9.40 3 -7 9 54.49 4.30 3 -7 9 51.89 4.00 3 -7 9 47.10 7.10 -4 7 -9 7.50 4.70 4 -7 9 13.90 2.70 4 -7 9 16.70 3.00 -5 7 -9 543.45 21.20 5 -7 9 561.14 16.30 5 -7 9 530.45 16.60 -6 7 -9 576.84 22.60 6 -7 9 585.94 17.80 6 -7 9 586.54 18.20 -7 7 -9 187.98 12.60 7 -7 9 188.48 9.60 7 -7 9 184.58 9.30 8 -7 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14 -6 9 180.48 13.70 -13 -5 9 11.10 7.30 -12 -5 9 41.80 9.40 -11 -5 9 120.39 14.10 -10 -5 9 26.60 7.60 9 5 -9 4.70 2.20 9 5 -9 0.80 2.20 8 5 -9 9.20 2.80 -8 -5 9 4.00 5.00 7 5 -9 304.67 11.10 7 5 -9 307.37 12.00 -7 -5 9 316.37 15.10 6 5 -9 1651.33 41.20 6 5 -9 1618.94 44.00 6 5 -9 1734.53 42.80 -6 -5 9 1727.93 44.90 -6 -5 9 1633.94 41.30 5 5 -9 523.25 18.30 5 5 -9 518.15 18.30 5 5 -9 529.55 16.90 -5 -5 9 508.95 18.20 -5 -5 9 510.95 17.10 4 5 -9 22.70 4.30 4 5 -9 25.20 5.10 -4 -5 9 23.10 4.30 -4 -5 9 28.50 5.00 3 5 -9 52.99 5.50 3 5 -9 55.89 5.60 -3 -5 9 48.40 5.40 -3 -5 9 61.49 7.00 2 5 -9 158.38 8.90 2 5 -9 169.18 7.30 -2 -5 9 150.88 7.10 -2 -5 9 169.68 9.20 1 5 -9 1287.57 36.90 1 5 -9 1261.77 30.20 -1 -5 9 1254.37 30.30 -1 -5 9 1254.57 34.70 0 5 -9 2462.65 54.39 0 5 -9 2469.15 59.99 0 -5 9 2416.06 60.39 0 -5 9 2432.46 54.49 -1 5 -9 770.22 23.60 -1 5 -9 734.33 17.50 1 -5 9 722.33 23.40 1 -5 9 720.63 17.60 -2 5 -9 7.20 3.80 -2 5 -9 12.70 1.80 2 -5 9 14.80 2.00 2 -5 9 14.80 2.10 2 -5 9 9.30 3.70 -3 5 -9 68.19 6.60 3 -5 9 65.49 6.90 3 -5 9 61.99 3.50 3 -5 9 64.49 3.40 -4 5 -9 408.36 16.60 4 -5 9 397.36 16.50 4 -5 9 394.06 11.70 4 -5 9 410.96 11.50 -5 5 -9 754.42 25.10 5 -5 9 728.03 19.90 5 -5 9 745.03 25.10 5 -5 9 748.13 19.60 -6 5 -9 362.66 16.30 6 -5 9 357.16 12.40 6 -5 9 359.36 12.00 6 -5 9 360.76 18.10 -7 5 -9 1.40 3.40 7 -5 9 1.90 2.80 7 -5 9 -2.90 2.60 -8 5 -9 5.20 4.00 -8 5 -9 3.30 4.30 8 -5 9 -0.20 3.00 8 -5 9 4.30 3.20 -9 5 -9 10.40 4.90 -9 5 -9 10.30 5.40 9 -5 9 12.80 4.60 9 -5 9 16.20 4.40 -10 5 -9 436.16 18.90 -10 5 -9 444.46 22.80 10 -5 9 481.25 18.20 10 -5 9 498.65 18.30 -11 5 -9 315.77 16.30 -11 5 -9 332.57 17.50 11 -5 9 352.26 15.80 -12 5 -9 14.20 5.90 12 -5 9 11.60 6.20 -13 5 -9 22.50 7.40 -13 5 -9 21.50 6.70 13 -5 9 16.80 6.40 -14 5 -9 54.39 9.90 -14 5 -9 64.49 10.70 14 -5 9 64.79 9.70 -13 -4 9 -1.20 6.30 -12 -4 9 89.79 12.80 -11 -4 9 353.96 19.80 -10 -4 9 261.17 16.20 9 4 -9 94.69 5.40 9 4 -9 91.59 5.30 8 4 -9 9.80 2.80 8 4 -9 7.80 2.90 -8 -4 9 10.80 5.40 7 4 -9 13.80 3.30 7 4 -9 20.90 6.00 7 4 -9 17.00 4.20 -7 -4 9 9.40 5.10 6 4 -9 799.42 25.10 6 4 -9 804.82 23.70 6 4 -9 821.52 22.80 -6 -4 9 799.12 25.70 5 4 -9 1205.68 32.90 5 4 -9 1236.58 31.70 5 4 -9 1173.28 32.90 -5 -4 9 1214.58 33.40 -5 -4 9 1170.68 31.60 4 4 -9 341.27 12.70 4 4 -9 320.27 12.60 4 4 -9 342.47 13.90 -4 -4 9 322.67 12.90 -4 -4 9 329.27 12.80 3 4 -9 154.98 8.40 3 4 -9 178.98 8.40 -3 -4 9 159.58 8.00 -3 -4 9 155.38 8.90 2 4 -9 222.48 8.90 2 4 -9 225.98 10.30 -2 -4 9 239.18 11.00 -2 -4 9 226.28 8.80 1 4 -9 41.10 3.60 1 4 -9 50.79 5.40 -1 -4 9 59.69 6.30 -1 -4 9 42.40 3.70 0 4 -9 518.65 13.10 0 -4 9 508.95 13.10 0 -4 9 528.25 18.20 -1 4 -9 163.48 9.20 1 -4 9 141.39 8.90 -2 4 -9 54.89 6.00 2 -4 9 60.89 6.50 -3 4 -9 127.79 8.90 3 -4 9 129.89 8.80 3 -4 9 115.49 4.10 -4 4 -9 201.98 11.00 4 -4 9 194.48 6.70 4 -4 9 211.58 6.70 4 -4 9 184.18 12.00 -5 4 -9 38.40 6.30 5 -4 9 27.60 3.10 5 -4 9 19.10 4.70 5 -4 9 35.00 3.60 -6 4 -9 38.40 6.50 -6 4 -9 43.20 5.00 6 -4 9 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4.30 5.50 8 4 -10 38.40 4.70 8 4 -10 44.60 5.10 -8 -4 10 30.80 7.30 7 4 -10 543.35 17.20 7 4 -10 538.45 18.00 -7 -4 10 567.04 21.50 6 4 -10 575.74 19.70 6 4 -10 597.64 18.40 6 4 -10 552.54 20.00 -6 -4 10 578.54 20.90 5 4 -10 265.67 11.80 5 4 -10 331.47 14.10 5 4 -10 277.37 12.80 -5 -4 10 299.77 13.30 -5 -4 10 274.87 12.10 4 4 -10 6.80 3.60 4 4 -10 10.70 3.80 4 4 -10 4.50 4.20 -4 -4 10 8.90 3.90 -4 -4 10 3.80 3.50 3 4 -10 30.60 4.50 3 4 -10 35.60 5.60 -3 -4 10 25.90 5.20 -3 -4 10 39.70 4.80 2 4 -10 202.78 11.80 2 4 -10 222.48 8.80 -2 -4 10 202.38 8.40 -2 -4 10 215.18 11.00 1 4 -10 701.23 22.00 1 4 -10 696.43 17.80 -1 -4 10 673.33 17.90 -1 -4 10 685.13 22.30 0 4 -10 502.65 12.80 0 4 -10 508.35 18.00 0 -4 10 509.15 13.10 0 -4 10 530.65 18.70 -1 4 -10 12.10 4.40 1 -4 10 12.40 4.40 -2 4 -10 35.80 6.20 2 -4 10 29.10 5.90 -3 4 -10 293.17 13.70 3 -4 10 304.47 14.00 -4 4 -10 1041.10 31.10 4 -4 10 1018.50 31.20 4 -4 10 1013.30 23.70 4 -4 10 1011.70 23.60 -5 4 -10 494.15 19.20 5 -4 10 510.15 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15 5 12 -0.4639 -0.2380 15 5 13 0.0003 0.2865 15 5 14 -0.0361 -0.2971 15 5 15 0.5688 -0.3251 15 5 16 -3.0133 1.1703 15 5 17 4.9168 -0.7412 15 5 18 -0.8686 -0.0086 15 6 0 5.8090 0.8767 15 6 1 -5.9690 -1.1231 15 6 2 2.0814 1.0007 15 6 3 -1.2705 -0.3007 15 6 4 2.9543 -0.4644 15 6 5 -2.8264 0.7211 15 6 6 0.4792 -0.9654 15 6 7 1.4252 1.0525 15 6 8 -0.1802 -0.4364 15 6 9 -3.1932 -0.2282 15 6 10 3.9788 0.3045 15 6 11 -1.0437 -0.0560 15 6 12 -0.7938 -0.0624 15 6 13 -1.8211 -0.3061 15 6 14 4.5806 0.8112 15 6 15 -2.4206 -0.6578 15 6 16 -1.3085 -0.1436 15 6 17 2.3365 1.0435 15 6 18 -1.5344 -1.2420 15 6 19 0.5369 0.0939 15 7 0 -2.9147 -1.8853 15 7 2 4.4613 -0.1199 15 7 3 -0.8319 0.1983 15 7 4 -1.5443 -0.3152 15 7 5 2.0905 0.4832 15 7 6 -1.6387 -0.3207 15 7 7 1.0730 -0.2729 15 7 8 -2.2980 0.5535 15 7 9 2.4862 -0.1577 15 7 10 1.7365 -0.2313 15 7 11 -5.4617 0.1527 15 7 12 2.1225 0.1084 15 7 13 4.1763 -0.2508 15 7 14 -3.3462 0.0678 15 7 15 -3.3082 0.3347 15 7 16 4.5482 -0.5534 15 7 17 1.6063 0.7280 15 7 18 -5.0712 -0.7654 15 7 19 2.7204 -0.0663 15 8 0 -5.7607 -2.6434 15 8 1 7.5727 1.4366 15 8 2 -3.8373 0.3513 15 8 3 2.1257 -0.3759 15 8 4 -4.2159 0.0894 15 8 5 5.0790 -0.7706 15 8 6 -4.6350 0.9732 15 8 7 3.0524 -0.4043 15 8 8 0.6896 0.2711 15 8 9 -1.8496 -0.2465 15 8 10 -1.8791 -0.1280 15 8 11 2.7393 0.1936 15 8 12 1.9514 -0.0703 15 8 13 -2.6050 0.2277 15 8 14 -3.3929 -0.4774 15 8 15 5.6026 0.6636 15 8 16 -0.1977 -0.3106 15 8 17 -2.6004 -0.6690 15 8 18 -1.8942 1.0298 15 8 19 4.3443 -0.5494 15 9 0 5.0094 1.9681 15 9 1 -1.0766 -0.2126 15 9 3 -0.1925 -0.6806 15 9 4 3.0521 0.1997 15 9 5 -1.0177 -0.0535 15 9 6 0.1330 0.4374 15 9 7 -1.4591 -0.1244 15 9 8 2.7034 -0.3869 15 9 9 -5.5585 0.3205 15 9 10 5.3450 -0.1150 15 9 11 1.7938 -0.0541 15 9 12 -4.9493 0.1144 15 9 13 -0.7407 0.1936 15 9 14 3.1184 -0.3250 15 9 15 1.6938 -0.2104 15 9 16 -3.7867 0.9090 15 9 17 0.9246 -1.0321 15 9 18 -0.0255 0.1738 15 9 19 0.6558 1.0023 15 10 0 -0.4237 3.2348 15 10 1 -3.0246 -2.2122 15 10 2 0.8170 0.4242 15 10 4 1.3250 -0.4800 15 10 5 -4.7821 0.9643 15 10 6 1.4572 -0.5944 15 10 7 2.1496 0.5241 15 10 8 -2.2215 -0.7546 15 10 9 1.1658 0.2981 15 10 10 0.9441 0.1981 15 10 11 -0.6108 -0.1309 15 10 12 -3.5083 -0.0216 15 10 13 3.5728 -0.1017 15 10 14 0.1147 0.5533 15 10 15 0.5973 -0.8525 15 10 16 -0.9359 0.5912 15 10 17 -5.1762 -0.2092 15 10 18 7.0284 -0.4174 15 10 19 -0.5922 1.4597 15 11 0 -4.4390 -1.4284 15 11 1 2.5475 0.2128 15 11 2 0.6631 -1.1498 15 11 3 1.3600 1.0488 15 11 4 -5.3072 0.0987 15 11 5 2.9910 0.0537 15 11 6 1.4311 -0.4960 15 11 7 0.5896 0.2632 15 11 8 -4.5630 -0.1424 15 11 9 3.5278 0.0354 15 11 10 -0.8996 0.1091 15 11 11 2.0457 -0.0678 15 11 12 -5.3160 0.2906 15 11 13 5.0872 -0.6161 15 11 14 -0.4629 0.7249 15 11 15 -0.8691 -0.7179 15 11 16 -3.7535 0.0910 15 11 17 2.7137 0.6184 15 11 18 5.9946 0.0361 15 12 0 -3.1914 -4.1537 15 12 1 3.3805 2.1130 15 12 2 -0.7069 -0.3816 15 12 3 -0.4730 0.2769 15 12 4 -3.0718 0.0707 15 12 5 6.0525 -0.5573 15 12 7 -6.5959 -0.7586 15 12 8 4.8430 0.3152 15 12 9 0.7712 0.1583 15 12 10 0.8810 0.0781 15 12 11 -3.4122 -0.2261 15 12 12 -1.9505 0.0825 15 12 13 6.7117 -0.2395 15 12 14 -2.3011 0.1175 15 12 15 -4.5143 0.4529 15 12 16 3.8853 -0.5929 15 12 17 2.0990 0.1843 15 12 18 -3.7606 0.6965 15 13 1 4.1084 -0.3444 15 13 2 -2.2044 0.8805 15 13 3 -1.1004 -0.3616 15 13 4 1.0835 0.2859 15 13 5 3.6027 -0.5013 15 13 7 -3.5597 -0.2376 15 13 8 9.7547 0.7421 15 13 10 -2.1091 -0.5019 15 13 11 -1.5593 -0.2264 15 13 12 5.2187 0.9875 15 13 13 -1.4044 -0.5232 15 13 14 -0.6846 -0.3050 15 13 15 -2.7337 0.5424 15 13 16 3.9370 -0.1146 15 13 17 -1.7897 -0.6545 15 13 18 1.5029 1.0461 15 14 2 -3.5502 1.5150 15 14 3 1.0427 -0.9868 15 14 4 3.3029 -0.7175 15 14 5 -1.8858 0.8079 15 14 6 -5.9442 -0.1757 15 14 7 6.9553 0.6496 15 14 8 1.5409 -0.9970 15 14 9 -4.2891 0.3330 15 14 10 -2.3080 0.1985 15 14 11 4.0464 -0.2429 15 14 12 1.9441 0.4300 15 14 13 -4.5407 -0.5192 15 14 14 1.8285 0.1309 15 14 15 -1.1260 0.0161 15 14 16 1.8286 0.5195 15 14 17 1.0625 -0.8106 15 15 4 0.2128 -0.1288 15 15 5 -2.3266 0.0617 15 15 6 -0.4039 -0.3268 15 15 7 6.6380 0.3088 15 15 8 -3.3125 -0.2552 15 15 9 -5.5183 0.2540 15 15 10 3.3896 -0.1461 15 15 11 4.8998 -0.1706 15 15 12 -4.7605 0.4806 15 15 13 -0.9861 -0.5672 15 15 14 3.0851 0.6590 15 15 15 -1.6279 -0.7718 15 15 16 0.3997 0.5473 15 16 6 0.5348 0.8332 15 16 7 0.1508 -0.9901 15 16 8 -3.0327 0.7392 15 16 9 -0.6857 -0.6632 15 16 10 5.7457 0.2274 15 16 11 -1.7911 0.8931 15 16 12 -4.2870 -1.2189 15 16 13 3.8082 -0.0062 15 16 14 -1.0405 1.1963 16 -2 3 0.0826 1.1170 16 -2 4 -1.0248 1.0606 16 -2 5 1.4442 -1.8087 16 -2 6 1.1708 -0.2355 16 -2 7 -3.1701 0.4597 16 -2 8 0.4482 0.8072 16 -2 9 3.6228 -0.0810 16 -1 2 -2.0050 0.6044 16 -1 3 2.3649 -0.1773 16 -1 4 0.0170 -0.3775 16 -1 5 -0.7266 -0.3759 16 -1 6 0.6641 0.0912 16 -1 7 -2.6659 0.8178 16 -1 8 4.6216 -0.3259 16 -1 9 -1.9731 -0.2395 16 -1 10 -2.2871 -0.3200 16 -1 11 2.6328 0.8325 16 0 1 -0.7699 -0.5872 16 0 2 2.0770 -0.7395 16 0 3 0.8692 0.4863 16 0 4 -2.8691 -0.0549 16 0 5 1.5268 -0.4242 16 0 6 -0.1218 0.3835 16 0 7 0.7835 0.7071 16 0 8 -0.6615 -0.9870 16 0 9 -0.8240 -0.1994 16 0 10 1.3828 0.6309 16 0 11 -0.9842 -0.3184 16 0 12 -0.5312 1.2510 16 1 0 -0.8017 -1.9858 16 1 1 1.8535 0.8247 16 1 2 -0.1450 -0.3967 16 1 3 -2.1244 0.3672 16 1 4 1.7884 0.0412 16 1 5 0.0587 -0.0664 16 1 6 -0.9709 0.2179 16 1 7 1.5771 -0.8314 16 1 8 -1.8870 0.4280 16 1 9 1.1802 0.2923 16 1 10 -0.6886 0.1849 16 1 11 -1.1532 -0.0505 16 1 12 3.3767 -0.7412 16 1 13 -1.3646 -0.7134 16 2 0 -0.0939 -0.7260 16 2 1 -0.7259 0.9687 16 2 2 2.1553 0.2384 16 2 3 -2.5402 -0.2406 16 2 4 1.4708 -0.1861 16 2 5 -0.9163 -0.2634 16 2 6 2.3237 0.1051 16 2 7 -2.7596 0.1296 16 2 8 0.9128 0.6565 16 2 9 -0.9747 -0.4518 16 2 10 1.6376 -0.7927 16 2 11 -0.4659 0.9227 16 2 12 0.8263 -0.6860 16 2 13 -2.6634 0.5333 16 2 14 1.9942 0.8604 16 3 0 0.1272 2.8845 16 3 1 3.4981 -1.8803 16 3 2 -3.0341 0.1859 16 3 3 -0.9862 0.8165 16 3 4 2.2907 -1.6442 16 3 5 1.0122 1.2171 16 3 6 -1.9590 0.2684 16 3 7 -2.9481 -0.5929 16 3 8 5.5847 -0.1646 16 3 9 -2.8077 0.5274 16 3 10 -0.1347 -0.3400 16 3 11 0.8182 -0.1738 16 3 12 0.8287 0.4956 16 3 13 -2.6640 -0.0277 16 3 14 2.2781 -0.4207 16 3 15 -1.3567 0.1746 16 4 0 4.1006 1.4613 16 4 1 -2.9600 -0.6428 16 4 2 -0.4763 -1.2508 16 4 3 2.7152 1.6257 16 4 4 -2.3722 -0.8451 16 4 5 1.6078 0.2864 16 4 6 -2.7318 -0.2685 16 4 7 3.0094 0.6555 16 4 8 -0.3820 -0.6393 16 4 9 -2.6152 -0.0176 16 4 10 2.4838 0.3622 16 4 11 1.6003 -0.3480 16 4 12 -3.3828 0.3721 16 4 13 -0.6252 0.0370 16 4 14 3.5809 -0.5382 16 4 15 -1.0351 0.2944 16 4 16 -1.0782 0.0498 16 5 0 2.7298 -2.3783 16 5 1 -2.6498 1.2435 16 5 2 0.8458 -0.9909 16 5 3 0.1400 0.6791 16 5 4 -1.6864 0.2984 16 5 5 4.8710 -0.5012 16 5 6 -5.6285 0.1476 16 5 7 2.5745 -0.0841 16 5 8 -1.2913 -0.0520 16 5 9 1.9582 0.0539 16 5 10 1.8731 0.3011 16 5 11 -5.3173 -0.1681 16 5 12 1.7589 -0.4121 16 5 13 2.3529 0.4833 16 5 14 -1.8166 -0.0653 16 5 15 0.1227 -0.3314 16 5 16 0.2813 0.3867 16 6 0 0.7346 -2.7103 16 6 1 -2.3112 1.4014 16 6 2 -0.0870 0.2782 16 6 3 3.0917 -0.0786 16 6 4 -0.7703 -0.2556 16 6 5 -2.3928 -0.3437 16 6 7 3.9532 -0.3961 16 6 8 -1.0561 0.7170 16 6 9 -0.5518 -0.5624 16 6 10 -0.5788 -0.4432 16 6 11 -1.1310 0.8908 16 6 12 2.0705 -0.4545 16 6 13 -0.1953 0.1064 16 6 14 -0.9687 -0.0355 16 6 15 2.0386 0.1186 16 6 16 -2.4851 -0.4556 16 7 0 -2.5597 1.5453 16 7 1 2.7806 -0.5674 16 7 2 -1.8397 0.2924 16 7 3 2.7825 0.0334 16 7 4 -4.2006 -0.5871 16 7 5 1.2699 0.3716 16 7 6 3.8723 0.4261 16 7 7 -3.6515 -0.5345 16 7 8 0.0078 -0.1534 16 7 9 1.7855 0.6122 16 7 10 -2.1440 -0.5285 16 7 11 1.3101 0.2354 16 7 12 -0.9232 0.1176 16 7 13 2.2790 -0.0989 16 7 14 -1.6413 -0.4688 16 7 15 -1.4729 0.5628 16 7 16 1.0350 0.3522 16 8 1 -0.2554 -0.8211 16 8 2 -1.1832 0.0888 16 8 3 0.4685 0.1232 16 8 4 0.8254 -0.3960 16 8 5 -0.8234 0.1663 16 8 6 2.0471 -0.1116 16 8 8 7.8431 -0.9491 16 8 9 -4.1835 0.1262 16 8 10 -2.1176 0.6317 16 8 11 3.1499 -0.8619 16 8 12 0.5832 0.6953 16 8 13 -2.0088 -0.3404 16 8 14 -0.3358 0.1306 16 8 15 2.0305 -0.0930 16 8 16 -0.6763 0.3694 16 8 17 -0.9019 -0.9934 16 9 1 -5.2583 0.2258 16 9 2 3.8855 -1.3758 16 9 3 -1.4761 0.3725 16 9 4 2.2759 0.3204 16 9 5 -4.2555 0.2577 16 9 6 4.2473 -0.3269 16 9 7 -2.9373 0.0788 16 9 9 -3.0118 -0.1766 16 9 10 -0.1305 0.7742 16 9 11 3.8951 -0.6820 16 9 12 -2.6259 0.3015 16 9 13 -0.8572 -0.0931 16 9 14 2.3254 0.0996 16 9 15 -1.6469 -0.2420 16 9 16 -0.3939 -0.1728 16 10 2 4.3032 -0.2916 16 10 3 -0.9535 0.8324 16 10 5 0.6212 -0.6394 16 10 6 1.3565 0.4368 16 10 7 0.6959 -0.5857 16 10 8 -3.5436 0.8131 16 10 9 3.7979 -0.6749 16 10 10 -2.5069 0.3046 16 10 11 1.3350 0.2785 16 10 12 0.0794 -0.5528 16 10 13 -0.5623 0.1378 16 10 14 -0.2136 0.1268 16 10 15 -0.5385 0.3612 16 10 16 3.0461 -1.0453 16 11 3 -4.8868 -0.3734 16 11 4 -0.1874 0.0573 16 11 5 3.6645 -0.3062 16 11 6 0.2830 0.2354 16 11 7 -2.9320 -0.1439 16 11 8 0.1770 0.1719 16 11 9 1.0494 0.1466 16 11 10 0.2526 -0.4313 16 11 11 -0.3148 0.2055 16 11 12 1.9750 0.0958 16 11 13 -5.1205 0.0155 16 11 14 4.2556 -0.3891 16 11 15 -0.1016 0.6682 16 11 16 -2.3478 -0.7090 16 12 4 3.3634 -0.2100 16 12 5 0.2271 0.6544 16 12 6 -1.9533 -0.2552 16 12 7 -2.6951 0.4175 16 12 8 4.3866 -0.6467 16 12 9 -0.5115 0.3122 16 12 10 0.3397 0.0401 16 12 11 -2.3461 -0.1605 16 12 12 1.0854 0.2269 16 12 13 -1.5866 -0.0519 16 12 14 4.8830 -0.3837 16 12 15 -4.5826 0.4978 16 13 6 -0.0923 -0.6676 16 13 7 0.9126 0.4638 16 13 8 1.4636 0.0050 16 13 9 0.1460 -0.4097 16 13 10 -4.7919 0.3027 16 13 11 3.1688 0.1147 16 13 12 1.8072 -0.1647 16 13 13 -1.9775 0.2262 16 13 14 0.1139 -0.4377 16 14 8 0.0900 -0.5676 16 14 9 -0.6348 -0.1987 16 14 10 -1.4940 1.1216 16 14 11 4.7209 0.2831 16 14 12 -3.6388 -1.8208 16 14 13 0.0965 0.9110 17 3 6 -2.1756 2.1325 17 3 7 -0.5253 -1.2103 17 3 8 0.6044 -1.4328 17 3 9 1.9890 0.9613 17 4 5 -1.8624 -1.7985 17 4 6 0.1603 1.1113 17 4 7 0.9783 -0.8612 17 4 8 -0.5818 0.4152 17 4 9 1.3075 0.2100 17 4 10 -2.2776 -0.2020 17 4 11 0.2439 0.0868 17 5 5 -1.7672 -0.1759 17 5 6 3.0356 -0.1419 17 5 7 -4.0112 -0.1509 17 5 8 3.2558 -0.1477 17 5 9 -0.1339 0.3847 17 5 10 -2.1863 -0.0757 17 5 11 0.6365 -0.0527 17 6 5 -5.1339 1.2950 17 6 6 3.9196 -1.1371 17 6 7 -1.0951 0.2130 17 6 8 2.5642 0.0527 17 6 9 -3.2955 0.4074 17 6 10 -1.6370 -0.4869 17 6 11 4.9867 -0.2318 17 6 12 -1.6361 1.1052 17 7 5 0.5160 -0.6318 17 7 6 2.4586 -0.0297 17 7 7 -1.7191 -0.1730 17 7 8 -1.7760 0.0563 17 7 9 0.6433 0.3441 17 7 10 1.9364 0.1247 17 7 11 0.6892 -0.7428 17 7 12 -2.6799 0.6797 17 8 6 -3.1143 0.6516 17 8 7 2.7937 0.2552 17 8 8 -1.2809 0.4188 17 8 9 2.1613 -0.8208 17 8 10 -0.8067 0.2828 17 8 11 -2.6217 0.3780 17 8 12 2.6225 -0.7208 17 9 6 0.5253 -0.1126 17 9 7 4.9971 -0.1955 17 9 8 -7.8987 0.4047 17 9 9 5.4752 -0.0047 17 9 10 -2.6061 -0.5806 17 9 11 0.2398 1.0178 17 9 12 2.1304 -1.2022 17 10 8 -2.4990 0.3526 17 10 9 3.6708 -0.0879 17 10 10 -0.4847 -0.9553 17 10 11 -2.9318 0.9351 0 0 0 0.0 0.0 ; _shelx_fab_checksum 17120 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.51728(2) 0.75770(2) 0.25149(2) 0.01903(6) Uani 1 1 d . . . . . Ir2 Ir 0.31832(2) 0.67997(2) 0.20191(2) 0.02147(6) Uani 1 1 d . . . . . Cl2 Cl 0.45451(9) 0.63761(6) 0.27032(6) 0.0223(2) Uani 1 1 d . . . . . Cl1 Cl 0.38311(9) 0.79970(6) 0.18099(6) 0.0218(2) Uani 1 1 d . . . . . N007 N 0.1854(3) 0.7373(2) 0.2655(2) 0.0263(10) Uani 1 1 d . . . . . N1 N 0.4315(3) 0.7523(2) 0.3568(2) 0.0215(9) Uani 1 1 d . . . . . N00A N 0.4324(3) 0.6170(2) 0.1337(2) 0.0244(9) Uani 1 1 d . . . . . N3 N 0.6225(3) 0.7696(2) 0.1513(2) 0.0198(9) Uani 1 1 d . . . . . O1 O 0.9105(3) 0.6198(3) 0.2740(2) 0.0512(12) Uani 1 1 d . . . . . N4 N 0.6929(3) 0.8495(2) 0.0568(2) 0.0261(10) Uani 1 1 d . . . . . N00F N 0.0468(3) 0.8303(2) 0.2659(2) 0.0284(10) Uani 1 1 d . . . . . N2 N 0.4272(3) 0.6954(2) 0.4683(2) 0.0258(10) Uani 1 1 d . . . . . O2 O 0.4663(3) 1.0287(2) 0.3134(2) 0.0442(10) Uani 1 1 d . . . . . O00I O 0.2104(4) 0.7190(3) -0.0351(2) 0.0502(12) Uani 1 1 d . . . . . C00J C 0.0779(4) 0.8161(3) 0.1104(3) 0.0297(12) Uani 1 1 d . . . . . H00J H 0.019672 0.854193 0.124334 0.036 Uiso 1 1 calc R U . . . C00L C 0.0547(4) 0.8068(3) 0.3350(3) 0.0283(12) Uani 1 1 d . . . . . C00M C 0.1251(4) 0.7857(3) 0.2262(3) 0.0239(11) Uani 1 1 d . . . . . C00N C 0.1388(4) 0.7471(3) 0.3344(3) 0.0256(11) Uani 1 1 d . . . . . C28 C 0.5358(4) 0.8618(3) 0.2375(3) 0.0239(11) Uani 1 1 d . . . . . C26 C 0.2673(4) 0.8541(3) 0.3839(3) 0.0250(11) Uani 1 1 d . . . . . C00Q C 0.1414(4) 0.7788(3) 0.1555(3) 0.0242(11) Uani 1 1 d . . . . . C35 C 0.7148(4) 0.9204(3) 0.0117(3) 0.0272(12) Uani 1 1 d . . . . . C21 C 0.1954(4) 0.8841(3) 0.4413(3) 0.0305(12) Uani 1 1 d . . . . . C1 C 0.6298(4) 0.7050(3) 0.2981(3) 0.0242(11) Uani 1 1 d . . . . . C33 C 0.5762(4) 0.8964(3) 0.1658(3) 0.0240(11) Uani 1 1 d . . . . . C6 C 0.5929(4) 0.6688(3) 0.3696(3) 0.0263(11) Uani 1 1 d . . . . . N00X N 0.5174(4) 0.5023(2) 0.1199(2) 0.0311(10) Uani 1 1 d . . . . . C25 C 0.2678(4) 0.8916(3) 0.3150(3) 0.0270(11) Uani 1 1 d . . . . . H25 H 0.314702 0.870017 0.276981 0.032 Uiso 1 1 calc R U . . . C27 C 0.3423(4) 0.7870(3) 0.4003(2) 0.0216(10) Uani 1 1 d . . . . . C7 C 0.4826(4) 0.6996(3) 0.3994(2) 0.0228(11) Uani 1 1 d . . . . . C45 C 0.9641(5) 0.7053(3) -0.1320(3) 0.0414(15) Uani 1 1 d . . . . . H45 H 1.009627 0.687437 -0.172505 0.050 Uiso 1 1 calc R U . . . C36 C 0.7964(4) 0.9468(3) 0.0151(3) 0.0357(13) Uani 1 1 d . . . . . H36 H 0.839980 0.918296 0.044701 0.043 Uiso 1 1 calc R U . . . C52 C 0.7026(4) 0.5976(3) 0.1727(3) 0.0302(12) Uani 1 1 d . . . . . H52 H 0.646373 0.613901 0.210135 0.036 Uiso 1 1 calc R U . . . C14 C 0.3388(4) 0.7520(3) 0.4699(3) 0.0265(11) Uani 1 1 d . . . . . C34 C 0.6259(4) 0.8421(3) 0.1217(3) 0.0230(11) Uani 1 1 d . . . . . C2 C 0.7372(4) 0.6910(3) 0.2666(3) 0.0276(12) Uani 1 1 d . . . . . H2 H 0.764630 0.718096 0.220409 0.033 Uiso 1 1 calc R U . . . C018 C 0.2476(4) 0.7043(3) 0.0710(3) 0.0307(12) Uani 1 1 d . . . . . H018 H 0.305020 0.665864 0.056682 0.037 Uiso 1 1 calc R U . . . C13 C 0.4455(4) 0.5748(3) 0.5497(3) 0.0301(12) Uani 1 1 d . . . . . H13 H 0.407805 0.557816 0.528023 0.036 Uiso 1 1 calc R U . . . C01A C 0.2704(4) 0.5829(3) 0.2387(3) 0.0304(12) Uani 1 1 d . . . . . C01B C -0.0323(4) 0.8881(3) 0.2391(3) 0.0288(12) Uani 1 1 d . . . . . C01C C -0.0088(5) 0.9562(3) 0.2011(3) 0.0415(14) Uani 1 1 d . . . . . H01C H 0.056797 0.967365 0.195467 0.050 Uiso 1 1 calc R U . . . O01D O 0.0752(4) 0.4816(3) 0.3741(3) 0.0689(16) Uani 1 1 d . . . . . C54 C 0.6971(4) 0.7291(3) 0.1040(2) 0.0234(11) Uani 1 1 d . . . . . C01F C 0.2332(4) 0.6344(3) 0.4028(3) 0.0307(12) Uani 1 1 d . . . . . H01F H 0.279520 0.620972 0.360435 0.037 Uiso 1 1 calc R U . . . C01G C 0.2296(4) 0.7215(3) 0.1353(3) 0.0258(11) Uani 1 1 d . . . . . C01H C -0.0856(5) 0.9019(3) 0.3955(3) 0.0403(14) Uani 1 1 d . . . . . H01H H -0.096551 0.931502 0.351776 0.048 Uiso 1 1 calc R U . . . C29 C 0.5028(4) 0.9053(3) 0.2878(3) 0.0259(11) Uani 1 1 d . . . . . H29 H 0.481303 0.882571 0.336387 0.031 Uiso 1 1 calc R U . . . C41 C 0.7408(4) 0.7789(3) 0.0443(3) 0.0271(11) Uani 1 1 d . . . . . C01K C -0.0095(4) 0.8350(3) 0.3964(3) 0.0326(13) Uani 1 1 d . . . . . C53 C 0.7373(4) 0.6499(3) 0.1113(3) 0.0267(11) Uani 1 1 d . . . . . C01M C 0.2407(5) 0.5885(3) 0.4671(3) 0.0355(13) Uani 1 1 d . . . . . H01M H 0.291754 0.543382 0.468854 0.043 Uiso 1 1 calc R U . . . C3 C 0.8050(4) 0.6378(3) 0.3019(3) 0.0379(14) Uani 1 1 d . . . . . C01O C 0.0987(4) 0.7982(3) 0.0459(3) 0.0324(13) Uani 1 1 d . . . . . H01O H 0.055581 0.824003 0.015289 0.039 Uiso 1 1 calc R U . . . C01P C -0.1275(4) 0.8704(4) 0.2479(3) 0.0440(15) Uani 1 1 d . . . . . H01P H -0.142311 0.822838 0.273989 0.053 Uiso 1 1 calc R U . . . C01Q C 0.1837(5) 0.7419(3) 0.0265(3) 0.0347(13) Uani 1 1 d . . . . . C01R C 0.5165(4) 0.6230(3) 0.0730(3) 0.0257(11) Uani 1 1 d . . . . . C30 C 0.5011(4) 0.9815(3) 0.2676(3) 0.0329(13) Uani 1 1 d . . . . . C39 C 0.6683(5) 1.0293(3) -0.0714(3) 0.0391(14) Uani 1 1 d . . . . . H39 H 0.625521 1.057355 -0.101687 0.047 Uiso 1 1 calc R U . . . C01U C 0.4824(4) 0.7600(3) 0.0219(3) 0.0273(11) Uani 1 1 d . . . . . H01U H 0.422197 0.767501 0.060312 0.033 Uiso 1 1 calc R U . . . C12 C 0.4829(5) 0.5278(3) 0.6046(3) 0.0346(13) Uani 1 1 d . . . . . H12 H 0.470932 0.478119 0.620944 0.042 Uiso 1 1 calc R U . . . C24 C 0.2019(4) 0.9595(3) 0.3006(3) 0.0326(13) Uani 1 1 d . . . . . H24 H 0.203646 0.984523 0.253193 0.039 Uiso 1 1 calc R U . . . C01X C 0.1578(4) 0.7004(3) 0.3995(3) 0.0308(12) Uani 1 1 d . . . . . C01Y C 0.4324(4) 0.5439(3) 0.1583(3) 0.0262(11) Uani 1 1 d . . . . . C20 C 0.1906(4) 0.8450(3) 0.5141(3) 0.0355(13) Uani 1 1 d . . . . . C020 C 0.3434(4) 0.5212(3) 0.2147(3) 0.0303(12) Uani 1 1 d . . . . . C40 C 0.6496(4) 0.9607(3) -0.0301(3) 0.0320(12) Uani 1 1 d . . . . . H40 H 0.592916 0.941738 -0.030396 0.038 Uiso 1 1 calc R U . . . C8 C 0.4637(4) 0.6472(3) 0.5266(3) 0.0271(12) Uani 1 1 d . . . . . C5 C 0.6607(4) 0.6151(3) 0.4046(3) 0.0331(13) Uani 1 1 d . . . . . H5 H 0.634591 0.589804 0.451796 0.040 Uiso 1 1 calc R U . . . C31 C 0.5349(4) 1.0159(3) 0.1970(3) 0.0331(13) Uani 1 1 d . . . . . H31 H 0.532343 1.068351 0.183664 0.040 Uiso 1 1 calc R U . . . C9 C 0.5158(5) 0.6732(3) 0.5584(3) 0.0356(13) Uani 1 1 d . . . . . H9 H 0.526029 0.723321 0.543023 0.043 Uiso 1 1 calc R U . . . C026 C 0.5422(4) 0.6876(3) 0.0207(3) 0.0301(12) Uani 1 1 d . . . . . C027 C 0.6296(4) 0.6764(3) -0.0385(3) 0.0313(12) Uani 1 1 d . . . . . C32 C 0.5719(4) 0.9737(3) 0.1471(3) 0.0305(12) Uani 1 1 d . . . . . H32 H 0.595139 0.997099 0.098892 0.037 Uiso 1 1 calc R U . . . C15 C 0.2602(4) 0.7761(3) 0.5293(3) 0.0312(12) Uani 1 1 d . . . . . C02A C 0.0888(4) 0.7217(3) 0.4633(3) 0.0336(13) Uani 1 1 d . . . . . C02B C 0.1781(4) 0.5701(3) 0.2905(3) 0.0358(13) Uani 1 1 d . . . . . H02B H 0.126828 0.611128 0.306021 0.043 Uiso 1 1 calc R U . . . C02C C 0.5707(4) 0.5518(3) 0.0651(3) 0.0308(12) Uani 1 1 d . . . . . C02D C 0.5969(5) 0.8102(3) -0.0876(3) 0.0345(13) Uani 1 1 d . . . . . H02D H 0.616100 0.852040 -0.123631 0.041 Uiso 1 1 calc R U . . . C48 C 0.8209(5) 0.6257(3) 0.0550(3) 0.0383(14) Uani 1 1 d . . . . . C02F C 0.6895(5) 0.6015(3) -0.0448(3) 0.0359(13) Uani 1 1 d . . . . . C22 C 0.1299(5) 0.9534(3) 0.4250(3) 0.0395(14) Uani 1 1 d . . . . . H22 H 0.081984 0.975331 0.462548 0.047 Uiso 1 1 calc R U . . . C02H C 0.0090(5) 0.7913(3) 0.4608(3) 0.0361(13) Uani 1 1 d . . . . . C16 C 0.2497(5) 0.7362(4) 0.5998(3) 0.0398(15) Uani 1 1 d . . . . . H16 H 0.295326 0.689558 0.609807 0.048 Uiso 1 1 calc R U . . . C4 C 0.7658(4) 0.5986(3) 0.3705(3) 0.0420(16) Uani 1 1 d . . . . . H4 H 0.811661 0.560623 0.393612 0.050 Uiso 1 1 calc R U . . . C02K C 0.5464(5) 0.4220(3) 0.1406(3) 0.0331(13) Uani 1 1 d . . . . . C51 C 0.7482(5) 0.5233(3) 0.1796(3) 0.0424(15) Uani 1 1 d . . . . . H51 H 0.724118 0.488708 0.221834 0.051 Uiso 1 1 calc R U . . . C02M C 0.3214(5) 0.4485(3) 0.2424(3) 0.0411(15) Uani 1 1 d . . . . . H02M H 0.369140 0.407242 0.224840 0.049 Uiso 1 1 calc R U . . . C02N C 0.5082(4) 0.8201(3) -0.0306(3) 0.0296(12) Uani 1 1 d . . . . . H02N H 0.466034 0.868544 -0.028442 0.036 Uiso 1 1 calc R U . . . C38 C 0.7483(5) 1.0571(3) -0.0691(3) 0.0441(16) Uani 1 1 d . . . . . H38 H 0.759981 1.104704 -0.097253 0.053 Uiso 1 1 calc R U . . . C02P C -0.0827(6) 1.0083(4) 0.1709(4) 0.060(2) Uani 1 1 d . . . . . H02P H -0.067939 1.055759 0.144250 0.072 Uiso 1 1 calc R U . . . C02Q C 0.0993(5) 0.6727(4) 0.5276(3) 0.0429(15) Uani 1 1 d . . . . . H02Q H 0.053958 0.684708 0.570780 0.052 Uiso 1 1 calc R U . . . C37 C 0.8122(5) 1.0167(4) -0.0263(3) 0.0453(16) Uani 1 1 d . . . . . H37 H 0.867283 1.036709 -0.025085 0.054 Uiso 1 1 calc R U . . . C02S C 0.1607(5) 0.4979(4) 0.3196(3) 0.0476(17) Uani 1 1 d . . . . . C42 C 0.8205(4) 0.7565(3) -0.0158(3) 0.0310(12) Uani 1 1 d . . . . . C02U C -0.0546(5) 0.8158(4) 0.5226(3) 0.0495(17) Uani 1 1 d . . . . . H02U H -0.046172 0.786588 0.567038 0.059 Uiso 1 1 calc R U . . . C02V C 0.1736(5) 0.6082(4) 0.5291(3) 0.0427(15) Uani 1 1 d . . . . . H02V H 0.179434 0.576408 0.573181 0.051 Uiso 1 1 calc R U . . . C02W C 0.6615(5) 0.5375(3) 0.0078(3) 0.0371(14) Uani 1 1 d . . . . . C02X C 0.5310(5) 0.3765(3) 0.1043(3) 0.0393(14) Uani 1 1 d . . . . . H02X H 0.504018 0.397810 0.064513 0.047 Uiso 1 1 calc R U . . . C44 C 0.9279(5) 0.7805(4) -0.1361(3) 0.0467(16) Uani 1 1 d . . . . . H44 H 0.952764 0.814877 -0.178355 0.056 Uiso 1 1 calc R U . . . C47 C 0.8604(4) 0.6785(3) -0.0095(3) 0.0373(14) Uani 1 1 d . . . . . C030 C -0.2004(5) 0.9238(5) 0.2180(4) 0.058(2) Uani 1 1 d . . . . . H030 H -0.266618 0.913234 0.224188 0.070 Uiso 1 1 calc R U . . . C43 C 0.8561(4) 0.8067(3) -0.0797(3) 0.0368(13) Uani 1 1 d . . . . . H43 H 0.830165 0.858942 -0.083598 0.044 Uiso 1 1 calc R U . . . C56 C 0.9536(4) 0.6495(4) 0.2015(3) 0.0439(16) Uani 1 1 d . . . . . H56A H 0.920173 0.635653 0.173083 0.066 Uiso 1 1 calc R U . . . H56B H 1.029045 0.629348 0.188166 0.066 Uiso 1 1 calc R U . . . H56C H 0.941429 0.704154 0.193333 0.066 Uiso 1 1 calc R U . . . C11 C 0.5373(5) 0.5524(3) 0.6359(3) 0.0410(15) Uani 1 1 d . . . . . H11 H 0.563964 0.519384 0.673170 0.049 Uiso 1 1 calc R U . . . C46 C 0.9342(5) 0.6552(4) -0.0687(3) 0.0511(18) Uani 1 1 d . . . . . H46 H 0.964869 0.603612 -0.065407 0.061 Uiso 1 1 calc R U . . . C035 C 0.5557(5) 0.2996(3) 0.1270(3) 0.0462(16) Uani 1 1 d . . . . . H035 H 0.546147 0.267645 0.102513 0.055 Uiso 1 1 calc R U . . . C23 C 0.1324(5) 0.9910(3) 0.3564(3) 0.0424(15) Uani 1 1 d . . . . . H23 H 0.087155 1.038076 0.347343 0.051 Uiso 1 1 calc R U . . . C037 C 0.6561(5) 0.7396(3) -0.0910(3) 0.0373(14) Uani 1 1 d . . . . . H037 H 0.716364 0.733317 -0.129687 0.045 Uiso 1 1 calc R U . . . C10 C 0.5534(5) 0.6249(3) 0.6135(3) 0.0424(15) Uani 1 1 d . . . . . H10 H 0.590240 0.641862 0.635733 0.051 Uiso 1 1 calc R U . . . C039 C -0.1776(6) 0.9913(5) 0.1796(4) 0.063(2) Uani 1 1 d . . . . . H039 H -0.227770 1.027174 0.158658 0.075 Uiso 1 1 calc R U . . . C03A C 0.8333(6) 0.5175(4) -0.1095(4) 0.064(2) Uani 1 1 d . . . . . H03A H 0.890699 0.510670 -0.149793 0.077 Uiso 1 1 calc R U . . . C03B C 0.2320(6) 0.4376(4) 0.2942(4) 0.0511(18) Uani 1 1 d . . . . . H03B H 0.218004 0.388603 0.313134 0.061 Uiso 1 1 calc R U . . . C03C C 0.5856(5) 0.3920(3) 0.1982(3) 0.0433(15) Uani 1 1 d . . . . . H03C H 0.596848 0.423581 0.222295 0.052 Uiso 1 1 calc R U . . . C17 C 0.1737(5) 0.7643(4) 0.6540(3) 0.056(2) Uani 1 1 d . . . . . H17 H 0.168737 0.737335 0.701174 0.067 Uiso 1 1 calc R U . . . C19 C 0.1160(5) 0.8707(4) 0.5718(3) 0.0517(18) Uani 1 1 d . . . . . H19 H 0.070606 0.917889 0.563496 0.062 Uiso 1 1 calc R U . . . C18 C 0.1054(6) 0.8299(5) 0.6413(3) 0.072(3) Uani 1 1 d . . . . . H18 H 0.051451 0.847754 0.679027 0.087 Uiso 1 1 calc R U . . . C03G C -0.1279(5) 0.8805(4) 0.5203(3) 0.0546(18) Uani 1 1 d . . . . . H03G H -0.168912 0.895737 0.562924 0.066 Uiso 1 1 calc R U . . . C03I C -0.1436(5) 0.9243(4) 0.4565(3) 0.0514(17) Uani 1 1 d . . . . . H03I H -0.194314 0.969616 0.455431 0.062 Uiso 1 1 calc R U . . . C49 C 0.8653(5) 0.5478(4) 0.0645(4) 0.059(2) Uani 1 1 d . . . . . H49 H 0.921157 0.529931 0.027605 0.071 Uiso 1 1 calc R U . . . C03K C 0.7237(5) 0.4655(3) 0.0016(3) 0.0469(16) Uani 1 1 d . . . . . H03K H 0.706627 0.423179 0.037667 0.056 Uiso 1 1 calc R U . . . C03M C 0.8077(6) 0.4566(4) -0.0555(4) 0.061(2) Uani 1 1 d . . . . . H03M H 0.849140 0.408085 -0.058503 0.073 Uiso 1 1 calc R U . . . C03N C 0.0129(6) 0.5400(5) 0.4112(4) 0.063(2) Uani 1 1 d . . . . . H03D H -0.016065 0.582595 0.378370 0.095 Uiso 1 1 calc R U . . . H03E H 0.056769 0.556086 0.430831 0.095 Uiso 1 1 calc R U . . . H03F H -0.044460 0.520966 0.449426 0.095 Uiso 1 1 calc R U . . . C03O C 0.5941(6) 0.2694(3) 0.1850(4) 0.0505(17) Uani 1 1 d . . . . . H03O H 0.610712 0.216671 0.200470 0.061 Uiso 1 1 calc R U . . . C03P C 0.1441(7) 0.7502(5) -0.0792(4) 0.079(3) Uani 1 1 d . . . . . H03H H 0.162842 0.721039 -0.115440 0.119 Uiso 1 1 calc R U . . . H03J H 0.151610 0.801924 -0.101782 0.119 Uiso 1 1 calc R U . . . H03L H 0.071431 0.749356 -0.051226 0.119 Uiso 1 1 calc R U . . . C03Q C 0.7747(6) 0.5880(4) -0.1040(4) 0.0550(19) Uani 1 1 d . . . . . H03Q H 0.792278 0.629123 -0.141443 0.066 Uiso 1 1 calc R U . . . C50 C 0.8302(6) 0.4984(4) 0.1246(4) 0.063(2) Uani 1 1 d . . . . . H50 H 0.861356 0.446736 0.129329 0.075 Uiso 1 1 calc R U . . . C55 C 0.4215(7) 0.9981(4) 0.3862(4) 0.063(2) Uani 1 1 d . . . . . H55A H 0.361077 0.977712 0.390751 0.095 Uiso 1 1 calc R U . . . H55B H 0.398774 1.037599 0.412998 0.095 Uiso 1 1 calc R U . . . H55C H 0.473829 0.958207 0.404594 0.095 Uiso 1 1 calc R U . . . C03T C 0.6086(6) 0.3147(4) 0.2204(4) 0.0534(18) Uani 1 1 d . . . . . H03T H 0.634486 0.293189 0.260640 0.064 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.01986(10) 0.01449(10) 0.01586(10) 0.00088(7) -0.00338(7) 0.00133(7) Ir2 0.02310(11) 0.01808(11) 0.01885(11) -0.00090(8) -0.00532(8) -0.00084(8) Cl2 0.0237(6) 0.0161(6) 0.0218(6) 0.0006(5) -0.0067(5) 0.0000(5) Cl1 0.0238(6) 0.0170(6) 0.0199(6) -0.0001(4) -0.0070(5) 0.0008(5) N007 0.021(2) 0.028(2) 0.025(2) -0.0025(19) -0.0061(18) -0.0005(18) N1 0.020(2) 0.019(2) 0.019(2) -0.0018(17) -0.0031(16) -0.0004(17) N00A 0.032(2) 0.018(2) 0.021(2) -0.0011(17) -0.0083(18) -0.0024(18) N3 0.019(2) 0.015(2) 0.018(2) 0.0027(16) -0.0039(16) -0.0002(16) O1 0.018(2) 0.064(3) 0.043(3) 0.014(2) -0.0036(17) 0.0040(19) N4 0.029(2) 0.019(2) 0.021(2) 0.0024(17) -0.0047(18) 0.0012(18) N00F 0.023(2) 0.033(3) 0.026(2) -0.0059(19) -0.0060(18) -0.0005(19) N2 0.026(2) 0.024(2) 0.018(2) 0.0017(17) -0.0049(17) 0.0016(18) O2 0.056(3) 0.030(2) 0.047(3) -0.0196(19) -0.008(2) -0.005(2) O00I 0.062(3) 0.050(3) 0.039(3) -0.019(2) -0.029(2) 0.016(2) C00J 0.028(3) 0.025(3) 0.032(3) -0.003(2) -0.010(2) 0.001(2) C00L 0.027(3) 0.031(3) 0.025(3) -0.005(2) -0.005(2) -0.007(2) C00M 0.019(2) 0.026(3) 0.024(3) -0.006(2) -0.002(2) -0.004(2) C00N 0.023(3) 0.027(3) 0.023(3) -0.004(2) -0.005(2) -0.004(2) C28 0.022(3) 0.018(3) 0.028(3) -0.002(2) -0.007(2) -0.002(2) C26 0.023(3) 0.022(3) 0.027(3) -0.006(2) -0.006(2) 0.001(2) C00Q 0.024(3) 0.024(3) 0.023(3) -0.003(2) -0.007(2) -0.005(2) C35 0.028(3) 0.021(3) 0.020(3) 0.007(2) 0.000(2) -0.005(2) C21 0.033(3) 0.030(3) 0.025(3) -0.008(2) -0.006(2) 0.000(2) C1 0.026(3) 0.021(3) 0.021(3) -0.001(2) -0.008(2) 0.002(2) C33 0.020(2) 0.021(3) 0.025(3) 0.000(2) -0.003(2) -0.001(2) C6 0.029(3) 0.019(3) 0.026(3) 0.000(2) -0.007(2) -0.002(2) N00X 0.044(3) 0.019(2) 0.026(2) -0.0046(18) -0.010(2) 0.001(2) C25 0.026(3) 0.023(3) 0.026(3) -0.001(2) -0.006(2) -0.002(2) C27 0.024(3) 0.018(2) 0.016(2) -0.0010(19) -0.0033(19) 0.001(2) C7 0.025(3) 0.021(3) 0.017(2) 0.000(2) -0.005(2) -0.001(2) C45 0.045(4) 0.043(4) 0.022(3) -0.011(3) 0.014(2) -0.010(3) C36 0.032(3) 0.032(3) 0.031(3) 0.006(2) -0.008(2) -0.002(2) C52 0.024(3) 0.021(3) 0.035(3) -0.001(2) -0.002(2) 0.000(2) C14 0.024(3) 0.025(3) 0.023(3) 0.000(2) -0.006(2) 0.001(2) C34 0.022(3) 0.017(2) 0.023(3) 0.005(2) -0.005(2) -0.004(2) C2 0.024(3) 0.028(3) 0.025(3) 0.004(2) -0.007(2) -0.006(2) C018 0.033(3) 0.024(3) 0.031(3) -0.007(2) -0.010(2) 0.004(2) C13 0.029(3) 0.031(3) 0.025(3) -0.001(2) -0.009(2) -0.002(2) C01A 0.032(3) 0.028(3) 0.030(3) 0.002(2) -0.014(2) -0.006(2) C01B 0.021(3) 0.034(3) 0.026(3) -0.008(2) -0.005(2) 0.002(2) C01C 0.044(4) 0.036(3) 0.045(4) -0.011(3) -0.016(3) -0.002(3) O01D 0.051(3) 0.060(3) 0.073(4) 0.024(3) -0.007(3) -0.027(3) C54 0.024(3) 0.021(3) 0.018(2) -0.002(2) -0.004(2) 0.003(2) C01F 0.029(3) 0.034(3) 0.026(3) -0.003(2) -0.003(2) -0.009(2) C01G 0.026(3) 0.026(3) 0.026(3) -0.002(2) -0.009(2) -0.007(2) C01H 0.038(3) 0.041(4) 0.041(4) -0.018(3) -0.012(3) 0.003(3) C29 0.025(3) 0.024(3) 0.025(3) -0.003(2) -0.005(2) -0.004(2) C41 0.025(3) 0.025(3) 0.023(3) 0.001(2) -0.004(2) 0.000(2) C01K 0.028(3) 0.040(3) 0.029(3) -0.010(2) -0.005(2) -0.006(2) C53 0.026(3) 0.017(3) 0.029(3) -0.006(2) -0.004(2) 0.003(2) C01M 0.036(3) 0.040(3) 0.028(3) 0.002(3) -0.012(2) -0.009(3) C3 0.025(3) 0.037(3) 0.041(3) 0.002(3) -0.008(2) -0.002(2) C01O 0.037(3) 0.033(3) 0.028(3) -0.006(2) -0.019(2) 0.003(2) C01P 0.029(3) 0.057(4) 0.042(4) -0.017(3) -0.007(3) 0.001(3) C01Q 0.038(3) 0.031(3) 0.034(3) -0.006(2) -0.013(3) -0.003(3) C01R 0.031(3) 0.019(3) 0.025(3) -0.005(2) -0.009(2) 0.001(2) C30 0.031(3) 0.024(3) 0.044(3) -0.008(2) -0.015(3) 0.000(2) C39 0.043(3) 0.028(3) 0.036(3) 0.012(2) -0.014(3) -0.004(3) C01U 0.031(3) 0.026(3) 0.021(3) -0.004(2) -0.006(2) -0.001(2) C12 0.046(3) 0.023(3) 0.026(3) 0.007(2) -0.009(2) -0.005(2) C24 0.030(3) 0.030(3) 0.030(3) -0.002(2) -0.010(2) 0.003(2) C01X 0.025(3) 0.032(3) 0.035(3) -0.006(2) -0.009(2) -0.005(2) C01Y 0.035(3) 0.016(2) 0.026(3) -0.002(2) -0.012(2) 0.000(2) C20 0.032(3) 0.040(3) 0.028(3) -0.012(3) -0.007(2) 0.005(3) C020 0.035(3) 0.025(3) 0.028(3) 0.000(2) -0.012(2) -0.005(2) C40 0.032(3) 0.031(3) 0.027(3) 0.003(2) -0.008(2) -0.006(2) C8 0.030(3) 0.024(3) 0.017(3) 0.004(2) -0.004(2) -0.001(2) C5 0.026(3) 0.034(3) 0.026(3) 0.010(2) -0.007(2) -0.001(2) C31 0.036(3) 0.016(3) 0.042(3) -0.001(2) -0.009(3) -0.004(2) C9 0.049(4) 0.026(3) 0.030(3) 0.003(2) -0.016(3) -0.009(3) C026 0.034(3) 0.035(3) 0.020(3) -0.009(2) -0.006(2) -0.003(2) C027 0.037(3) 0.028(3) 0.022(3) -0.008(2) -0.004(2) 0.001(2) C32 0.031(3) 0.019(3) 0.031(3) 0.005(2) -0.007(2) 0.000(2) C15 0.032(3) 0.033(3) 0.024(3) -0.003(2) -0.005(2) -0.004(2) C02A 0.031(3) 0.043(3) 0.023(3) -0.004(2) -0.003(2) -0.009(3) C02B 0.033(3) 0.034(3) 0.038(3) 0.001(3) -0.012(3) -0.009(3) C02C 0.038(3) 0.021(3) 0.026(3) -0.002(2) -0.006(2) -0.001(2) C02D 0.045(3) 0.029(3) 0.022(3) 0.003(2) -0.007(2) -0.006(3) C48 0.037(3) 0.031(3) 0.033(3) -0.008(3) 0.001(3) 0.006(3) C02F 0.038(3) 0.030(3) 0.032(3) -0.011(2) -0.001(2) 0.000(3) C22 0.037(3) 0.035(3) 0.033(3) -0.008(3) -0.005(3) 0.009(3) C02H 0.036(3) 0.042(3) 0.029(3) -0.010(3) -0.003(2) -0.008(3) C16 0.037(3) 0.045(4) 0.021(3) -0.001(3) -0.002(2) 0.005(3) C4 0.027(3) 0.045(4) 0.035(3) 0.014(3) -0.010(2) 0.002(3) C02K 0.044(3) 0.021(3) 0.031(3) -0.004(2) -0.014(3) 0.000(2) C51 0.042(3) 0.019(3) 0.046(4) -0.002(3) 0.001(3) 0.004(3) C02M 0.052(4) 0.029(3) 0.043(4) 0.008(3) -0.021(3) -0.015(3) C02N 0.036(3) 0.021(3) 0.028(3) -0.003(2) -0.011(2) 0.001(2) C38 0.049(4) 0.024(3) 0.041(4) 0.016(3) -0.008(3) -0.009(3) C02P 0.070(5) 0.037(4) 0.061(5) -0.003(3) -0.030(4) 0.014(3) C02Q 0.046(4) 0.053(4) 0.019(3) -0.006(3) -0.001(3) -0.006(3) C37 0.037(3) 0.042(4) 0.051(4) 0.005(3) -0.009(3) -0.018(3) C02S 0.037(3) 0.047(4) 0.047(4) 0.013(3) -0.009(3) -0.016(3) C42 0.027(3) 0.032(3) 0.023(3) 0.001(2) -0.003(2) -0.001(2) C02U 0.053(4) 0.055(4) 0.032(3) -0.014(3) -0.003(3) -0.003(3) C02V 0.052(4) 0.047(4) 0.020(3) 0.003(3) -0.007(3) -0.010(3) C02W 0.037(3) 0.030(3) 0.034(3) -0.010(3) -0.004(3) 0.005(3) C02X 0.063(4) 0.023(3) 0.031(3) -0.003(2) -0.020(3) -0.001(3) C44 0.043(4) 0.058(4) 0.024(3) -0.001(3) 0.004(3) -0.010(3) C47 0.030(3) 0.037(3) 0.033(3) -0.007(3) 0.002(2) -0.001(3) C030 0.027(3) 0.087(6) 0.058(5) -0.027(4) -0.014(3) 0.008(4) C43 0.032(3) 0.039(3) 0.029(3) -0.002(3) -0.003(2) -0.004(3) C56 0.020(3) 0.054(4) 0.045(4) -0.004(3) -0.002(3) -0.003(3) C11 0.054(4) 0.038(3) 0.027(3) 0.004(3) -0.019(3) -0.005(3) C46 0.050(4) 0.039(4) 0.044(4) -0.009(3) 0.005(3) -0.001(3) C035 0.065(4) 0.025(3) 0.051(4) -0.013(3) -0.021(3) 0.000(3) C23 0.042(3) 0.033(3) 0.035(3) -0.005(3) -0.008(3) 0.015(3) C037 0.040(3) 0.036(3) 0.023(3) -0.006(2) 0.002(2) 0.000(3) C10 0.058(4) 0.042(4) 0.034(3) 0.000(3) -0.024(3) -0.015(3) C039 0.050(4) 0.065(5) 0.063(5) -0.014(4) -0.029(4) 0.022(4) C03A 0.061(5) 0.050(4) 0.059(5) -0.029(4) 0.016(4) 0.005(4) C03B 0.060(4) 0.033(4) 0.056(4) 0.016(3) -0.022(4) -0.022(3) C03C 0.060(4) 0.027(3) 0.044(4) -0.006(3) -0.023(3) -0.003(3) C17 0.058(4) 0.072(5) 0.015(3) -0.001(3) -0.002(3) 0.006(4) C19 0.049(4) 0.051(4) 0.036(4) -0.012(3) -0.004(3) 0.015(3) C18 0.052(4) 0.114(7) 0.026(4) -0.035(4) -0.010(3) 0.043(4) C03G 0.055(4) 0.061(5) 0.037(4) -0.025(3) 0.004(3) 0.002(4) C03I 0.052(4) 0.051(4) 0.046(4) -0.022(3) -0.010(3) 0.007(3) C49 0.049(4) 0.038(4) 0.054(4) -0.011(3) 0.017(3) 0.013(3) C03K 0.052(4) 0.029(3) 0.048(4) -0.014(3) -0.004(3) 0.006(3) C03M 0.064(5) 0.028(4) 0.068(5) -0.017(3) 0.001(4) 0.009(3) C03N 0.043(4) 0.095(6) 0.042(4) 0.008(4) -0.006(3) -0.029(4) C03O 0.075(5) 0.020(3) 0.052(4) 0.000(3) -0.025(4) 0.000(3) C03P 0.091(6) 0.090(6) 0.064(5) -0.041(5) -0.052(5) 0.033(5) C03Q 0.056(4) 0.043(4) 0.044(4) -0.009(3) 0.006(3) 0.000(3) C50 0.055(4) 0.028(3) 0.069(5) -0.005(3) 0.008(4) 0.015(3) C55 0.089(6) 0.042(4) 0.056(5) -0.025(4) -0.011(4) -0.005(4) C03T 0.074(5) 0.031(3) 0.051(4) 0.006(3) -0.032(4) 0.000(3) 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Ir1 Cl2 77.52(4) . . ? N1 Ir1 Cl2 82.76(12) . . ? N1 Ir1 Cl1 105.93(11) . . ? N3 Ir1 Cl2 105.21(11) . . ? N3 Ir1 Cl1 82.61(11) . . ? N3 Ir1 N1 169.60(16) . . ? C28 Ir1 Cl2 168.18(14) . . ? C28 Ir1 Cl1 92.89(14) . . ? C28 Ir1 N1 93.43(18) . . ? C28 Ir1 N3 80.03(18) . . ? C1 Ir1 Cl2 92.60(15) . . ? C1 Ir1 Cl1 167.45(15) . . ? C1 Ir1 N1 80.09(18) . . ? C1 Ir1 N3 92.71(18) . . ? C1 Ir1 C28 97.8(2) . . ? Cl2 Ir2 Cl1 77.66(4) . . ? N007 Ir2 Cl2 105.56(12) . . ? N007 Ir2 Cl1 81.74(12) . . ? N00A Ir2 Cl2 82.50(12) . . ? N00A Ir2 Cl1 105.64(12) . . ? N00A Ir2 N007 170.28(17) . . ? C01A Ir2 Cl2 92.86(15) . . ? C01A Ir2 Cl1 167.94(16) . . ? C01A Ir2 N007 93.8(2) . . ? C01A Ir2 N00A 80.1(2) . . ? C01A Ir2 C01G 94.6(2) . . ? C01G Ir2 Cl2 170.36(15) . . ? C01G Ir2 Cl1 95.63(15) . . ? C01G Ir2 N007 80.00(19) . . ? C01G Ir2 N00A 92.81(19) . . ? Ir2 Cl2 Ir1 102.50(4) . . ? Ir1 Cl1 Ir2 102.30(4) . . ? C00M N007 Ir2 110.5(3) . . ? C00M N007 C00N 106.6(4) . . ? C00N N007 Ir2 142.7(3) . . ? C27 N1 Ir1 142.8(3) . . ? C7 N1 Ir1 110.7(3) . . ? C7 N1 C27 106.2(4) . . ? C01R N00A Ir2 142.3(3) . . ? C01Y N00A Ir2 111.1(3) . . ? C01Y N00A C01R 106.3(4) . . ? C34 N3 Ir1 111.1(3) . . ? C34 N3 C54 105.9(4) . . ? C54 N3 Ir1 142.8(3) . . ? C3 O1 C56 118.4(4) . . ? C34 N4 C35 124.2(4) . . ? C34 N4 C41 108.3(4) . . ? C41 N4 C35 127.3(4) . . ? C00L N00F C01B 128.1(4) . . ? C00M N00F C00L 107.8(4) . . ? C00M N00F C01B 124.1(4) . . ? C7 N2 C14 107.0(4) . . ? C7 N2 C8 124.5(4) . . ? C14 N2 C8 128.1(4) . . ? C30 O2 C55 117.6(5) . . ? C01Q O00I C03P 118.0(5) . . ? C00Q C00J H00J 119.5 . . ? C01O C00J H00J 119.5 . . ? C01O C00J C00Q 121.0(5) . . ? N00F C00L C01K 129.4(5) . . ? C00N C00L N00F 105.9(4) . . ? C00N C00L C01K 124.8(5) . . ? N007 C00M N00F 110.4(4) . . ? N007 C00M C00Q 119.3(4) . . ? N00F C00M C00Q 129.8(5) . . ? N007 C00N C01X 129.7(5) . . ? C00L C00N N007 109.1(4) . . ? C00L C00N C01X 120.6(5) . . ? C33 C28 Ir1 114.0(4) . . ? C29 C28 Ir1 127.4(4) . . ? C29 C28 C33 118.0(5) . . ? C21 C26 C27 117.1(5) . . ? C25 C26 C21 120.0(5) . . ? C25 C26 C27 122.7(5) . . ? C00J C00Q C00M 127.7(5) . . ? C00J C00Q C01G 120.1(5) . . ? C01G C00Q C00M 112.0(4) . . ? C36 C35 N4 118.9(5) . . ? C40 C35 N4 118.4(5) . . ? C40 C35 C36 122.6(5) . . ? C26 C21 C20 121.4(5) . . ? C22 C21 C26 117.1(5) . . ? C22 C21 C20 121.5(5) . . ? C6 C1 Ir1 113.9(4) . . ? C2 C1 Ir1 127.5(4) . . ? C2 C1 C6 117.9(4) . . ? C28 C33 C34 111.9(4) . . ? C32 C33 C28 119.6(5) . . ? C32 C33 C34 128.3(5) . . ? C1 C6 C7 111.5(4) . . ? C5 C6 C1 120.8(5) . . ? C5 C6 C7 127.5(5) . . ? C01Y N00X C02C 107.4(4) . . ? C01Y N00X C02K 123.0(5) . . ? C02C N00X C02K 129.3(5) . . ? C26 C25 H25 119.2 . . ? C24 C25 C26 121.6(5) . . ? C24 C25 H25 119.2 . . ? N1 C27 C26 130.3(4) . . ? N1 C27 C14 108.8(4) . . ? C14 C27 C26 120.4(4) . . ? N1 C7 N2 111.3(4) . . ? N1 C7 C6 118.0(4) . . ? N2 C7 C6 129.0(4) . . ? C44 C45 H45 120.1 . . ? C44 C45 C46 119.9(5) . . ? C46 C45 H45 120.1 . . ? C35 C36 H36 121.2 . . ? C35 C36 C37 117.5(5) . . ? C37 C36 H36 121.2 . . ? C53 C52 H52 119.4 . . ? C51 C52 H52 119.4 . . ? C51 C52 C53 121.1(5) . . ? N2 C14 C15 129.4(5) . . ? C27 C14 N2 106.6(4) . . ? C27 C14 C15 123.9(5) . . ? N3 C34 C33 118.3(4) . . ? N4 C34 N3 110.9(4) . . ? N4 C34 C33 129.6(4) . . ? C1 C2 H2 119.5 . . ? C3 C2 C1 120.9(5) . . ? C3 C2 H2 119.5 . . ? C01G C018 H018 119.1 . . ? C01G C018 C01Q 121.7(5) . . ? C01Q C018 H018 119.1 . . ? C12 C13 H13 120.5 . . ? C12 C13 C8 119.0(5) . . ? C8 C13 H13 120.5 . . ? C020 C01A Ir2 115.2(4) . . ? C02B C01A Ir2 125.7(4) . . ? C02B C01A C020 118.7(5) . . ? C01C C01B N00F 119.7(5) . . ? C01C C01B C01P 121.8(5) . . ? C01P C01B N00F 118.3(5) . . ? C01B C01C H01C 120.7 . . ? C01B C01C C02P 118.6(6) . . ? C02P C01C H01C 120.7 . . ? C02S O01D C03N 117.5(5) . . ? N3 C54 C53 130.6(4) . . ? C41 C54 N3 108.8(4) . . ? C41 C54 C53 120.3(4) . . ? C01M C01F H01F 119.8 . . ? C01M C01F C01X 120.4(5) . . ? C01X C01F H01F 119.8 . . ? C00Q C01G Ir2 115.0(4) . . ? C018 C01G Ir2 127.3(4) . . ? C018 C01G C00Q 117.6(5) . . ? C01K C01H H01H 119.6 . . ? C03I C01H H01H 119.6 . . ? C03I C01H C01K 120.7(6) . . ? C28 C29 H29 119.7 . . ? C30 C29 C28 120.6(5) . . ? C30 C29 H29 119.7 . . ? N4 C41 C54 105.9(4) . . ? N4 C41 C42 130.1(5) . . ? C54 C41 C42 124.0(5) . . ? C01H C01K C00L 124.6(5) . . ? C02H C01K C00L 115.2(5) . . ? C02H C01K C01H 120.2(5) . . ? C52 C53 C54 122.9(5) . . ? C52 C53 C48 119.6(5) . . ? C48 C53 C54 117.4(5) . . ? C01F C01M H01M 120.0 . . ? C01F C01M C02V 120.0(6) . . ? C02V C01M H01M 120.0 . . ? O1 C3 C2 124.4(5) . . ? O1 C3 C4 115.6(5) . . ? C2 C3 C4 120.0(5) . . ? C00J C01O H01O 120.6 . . ? C00J C01O C01Q 118.8(5) . . ? C01Q C01O H01O 120.6 . . ? C01B C01P H01P 120.8 . . ? C030 C01P C01B 118.5(7) . . ? C030 C01P H01P 120.8 . . ? O00I C01Q C018 115.4(5) . . ? O00I C01Q C01O 123.8(5) . . ? C01O C01Q C018 120.7(5) . . ? N00A C01R C026 129.4(5) . . ? C02C C01R N00A 108.7(4) . . ? C02C C01R C026 121.6(5) . . ? O2 C30 C29 124.3(5) . . ? O2 C30 C31 114.8(5) . . ? C29 C30 C31 120.9(5) . . ? C40 C39 H39 119.9 . . ? C38 C39 H39 119.9 . . ? C38 C39 C40 120.2(5) . . ? C026 C01U H01U 119.0 . . ? C02N C01U H01U 119.0 . . ? C02N C01U C026 122.0(5) . . ? C13 C12 H12 119.8 . . ? C11 C12 C13 120.4(5) . . ? C11 C12 H12 119.8 . . ? C25 C24 H24 120.4 . . ? C25 C24 C23 119.2(5) . . ? C23 C24 H24 120.4 . . ? C01F C01X C00N 123.3(5) . . ? C01F C01X C02A 120.0(5) . . ? C02A C01X C00N 116.5(5) . . ? N00A C01Y N00X 110.8(5) . . ? N00A C01Y C020 118.5(5) . . ? N00X C01Y C020 130.4(5) . . ? C15 C20 C21 120.5(5) . . ? C19 C20 C21 122.8(5) . . ? C19 C20 C15 116.7(5) . . ? C01A C020 C01Y 112.1(5) . . ? C01A C020 C02M 119.9(5) . . ? C02M C020 C01Y 127.8(5) . . ? C35 C40 C39 118.5(5) . . ? C35 C40 H40 120.7 . . ? C39 C40 H40 120.7 . . ? C13 C8 N2 119.0(5) . . ? C9 C8 N2 119.7(5) . . ? C9 C8 C13 121.3(5) . . ? C6 C5 H5 120.0 . . ? C4 C5 C6 119.9(5) . . ? C4 C5 H5 120.0 . . ? C30 C31 H31 120.3 . . ? C32 C31 C30 119.3(5) . . ? C32 C31 H31 120.3 . . ? C8 C9 H9 120.6 . . ? C8 C9 C10 118.8(5) . . ? C10 C9 H9 120.6 . . ? C01U C026 C01R 123.9(5) . . ? C01U C026 C027 118.7(5) . . ? C027 C026 C01R 117.2(5) . . ? C026 C027 C02F 120.9(5) . . ? C037 C027 C026 118.1(5) . . ? C037 C027 C02F 121.0(5) . . ? C33 C32 H32 119.4 . . ? C31 C32 C33 121.1(5) . . ? C31 C32 H32 119.4 . . ? C20 C15 C14 116.0(5) . . ? C16 C15 C14 124.0(5) . . ? C16 C15 C20 119.9(5) . . ? C01X C02A C02H 120.7(5) . . ? C02Q C02A C01X 117.3(5) . . ? C02Q C02A C02H 122.0(5) . . ? C01A C02B H02B 119.8 . . ? C02S C02B C01A 120.4(6) . . ? C02S C02B H02B 119.8 . . ? N00X C02C C02W 130.1(5) . . ? C01R C02C N00X 106.5(5) . . ? C01R C02C C02W 123.3(5) . . ? C02N C02D H02D 120.2 . . ? C037 C02D H02D 120.2 . . ? C037 C02D C02N 119.6(5) . . ? C53 C48 C47 121.4(5) . . ? C53 C48 C49 117.2(5) . . ? C49 C48 C47 121.4(5) . . ? C02W C02F C027 120.9(5) . . ? C03Q C02F C027 122.4(5) . . ? C03Q C02F C02W 116.7(5) . . ? C21 C22 H22 118.8 . . ? C23 C22 C21 122.4(5) . . ? C23 C22 H22 118.8 . . ? C01K C02H C02A 121.3(5) . . ? C02U C02H C01K 117.1(6) . . ? C02U C02H C02A 121.6(6) . . ? C15 C16 H16 119.8 . . ? C17 C16 C15 120.4(6) . . ? C17 C16 H16 119.8 . . ? C3 C4 H4 120.0 . . ? C5 C4 C3 120.1(5) . . ? C5 C4 H4 120.0 . . ? C02X C02K N00X 120.1(5) . . ? C03C C02K N00X 118.6(5) . . ? C03C C02K C02X 121.3(5) . . ? C52 C51 H51 120.0 . . ? C52 C51 C50 120.1(6) . . ? C50 C51 H51 120.0 . . ? C020 C02M H02M 120.0 . . ? C03B C02M C020 120.0(6) . . ? C03B C02M H02M 120.0 . . ? C01U C02N C02D 119.8(5) . . ? C01U C02N H02N 120.1 . . ? C02D C02N H02N 120.1 . . ? C39 C38 H38 119.6 . . ? C39 C38 C37 120.7(5) . . ? C37 C38 H38 119.6 . . ? C01C C02P H02P 120.0 . . ? C039 C02P C01C 120.0(7) . . ? C039 C02P H02P 120.0 . . ? C02A C02Q H02Q 119.3 . . ? C02V C02Q C02A 121.3(5) . . ? C02V C02Q H02Q 119.3 . . ? C36 C37 H37 119.8 . . ? C38 C37 C36 120.4(6) . . ? C38 C37 H37 119.8 . . ? O01D C02S C02B 122.9(6) . . ? O01D C02S C03B 116.7(6) . . ? C02B C02S C03B 120.4(6) . . ? C47 C42 C41 116.1(5) . . ? C43 C42 C41 124.0(5) . . ? C43 C42 C47 119.9(5) . . ? C02H C02U H02U 119.2 . . ? C03G C02U C02H 121.6(6) . . ? C03G C02U H02U 119.2 . . ? C01M C02V H02V 119.5 . . ? C02Q C02V C01M 120.9(5) . . ? C02Q C02V H02V 119.5 . . ? C02F C02W C02C 116.0(5) . . ? C03K C02W C02C 124.4(5) . . ? C03K C02W C02F 119.7(5) . . ? C02K C02X H02X 120.5 . . ? C035 C02X C02K 118.9(6) . . ? C035 C02X H02X 120.5 . . ? C45 C44 H44 119.7 . . ? C45 C44 C43 120.6(6) . . ? C43 C44 H44 119.7 . . ? C42 C47 C48 120.5(5) . . ? C46 C47 C48 122.4(5) . . ? C46 C47 C42 117.0(5) . . ? C01P C030 H030 119.8 . . ? C039 C030 C01P 120.3(7) . . ? C039 C030 H030 119.8 . . ? C42 C43 H43 119.8 . . ? C44 C43 C42 120.5(6) . . ? C44 C43 H43 119.8 . . ? O1 C56 H56A 109.5 . . ? O1 C56 H56B 109.5 . . ? O1 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C12 C11 H11 119.9 . . ? C12 C11 C10 120.2(5) . . ? C10 C11 H11 119.9 . . ? C45 C46 C47 122.0(6) . . ? C45 C46 H46 119.0 . . ? C47 C46 H46 119.0 . . ? C02X C035 H035 120.0 . . ? C03O C035 C02X 119.9(6) . . ? C03O C035 H035 120.0 . . ? C24 C23 H23 120.2 . . ? C22 C23 C24 119.6(5) . . ? C22 C23 H23 120.2 . . ? C027 C037 H037 119.2 . . ? C02D C037 C027 121.6(5) . . ? C02D C037 H037 119.2 . . ? C9 C10 H10 119.9 . . ? C11 C10 C9 120.2(6) . . ? C11 C10 H10 119.9 . . ? C02P C039 H039 119.6 . . ? C030 C039 C02P 120.8(6) . . ? C030 C039 H039 119.6 . . ? C03M C03A H03A 120.3 . . ? C03Q C03A H03A 120.3 . . ? C03Q C03A C03M 119.3(6) . . ? C02M C03B C02S 120.5(6) . . ? C02M C03B H03B 119.7 . . ? C02S C03B H03B 119.7 . . ? C02K C03C H03C 120.6 . . ? C02K C03C C03T 118.7(6) . . ? C03T C03C H03C 120.6 . . ? C16 C17 H17 119.3 . . ? C18 C17 C16 121.3(6) . . ? C18 C17 H17 119.3 . . ? C20 C19 H19 118.6 . . ? C18 C19 C20 122.7(6) . . ? C18 C19 H19 118.6 . . ? C17 C18 C19 118.9(6) . . ? C17 C18 H18 120.5 . . ? C19 C18 H18 120.5 . . ? C02U C03G H03G 119.5 . . ? C02U C03G C03I 121.0(6) . . ? C03I C03G H03G 119.5 . . ? C01H C03I C03G 119.4(6) . . ? C01H C03I H03I 120.3 . . ? C03G C03I H03I 120.3 . . ? C48 C49 H49 119.1 . . ? C50 C49 C48 121.9(6) . . ? C50 C49 H49 119.1 . . ? C02W C03K H03K 119.7 . . ? C03M C03K C02W 120.7(6) . . ? C03M C03K H03K 119.7 . . ? C03A C03M H03M 119.6 . . ? C03K C03M C03A 120.8(6) . . ? C03K C03M H03M 119.6 . . ? O01D C03N H03D 109.5 . . ? O01D C03N H03E 109.5 . . ? O01D C03N H03F 109.5 . . ? H03D C03N H03E 109.5 . . ? H03D C03N H03F 109.5 . . ? H03E C03N H03F 109.5 . . ? C035 C03O H03O 119.7 . . ? C03T C03O C035 120.6(6) . . ? C03T C03O H03O 119.7 . . ? O00I C03P H03H 109.5 . . ? O00I C03P H03J 109.5 . . ? O00I C03P H03L 109.5 . . ? H03H C03P H03J 109.5 . . ? H03H C03P H03L 109.5 . . ? H03J C03P H03L 109.5 . . ? C02F C03Q H03Q 118.7 . . ? C03A C03Q C02F 122.7(6) . . ? C03A C03Q H03Q 118.7 . . ? C51 C50 H50 120.0 . . ? C49 C50 C51 120.1(6) . . ? C49 C50 H50 120.0 . . ? O2 C55 H55A 109.5 . . ? O2 C55 H55B 109.5 . . ? O2 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C03C C03T H03T 119.7 . . ? C03O C03T C03C 120.5(6) . . ? C03O C03T H03T 119.7 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 Cl2 2.5467(12) . ? Ir1 Cl1 2.5460(11) . ? Ir1 N1 2.086(4) . ? Ir1 N3 2.084(4) . ? Ir1 C28 1.995(5) . ? Ir1 C1 1.982(5) . ? Ir2 Cl2 2.5384(12) . ? Ir2 Cl1 2.5463(12) . ? Ir2 N007 2.099(4) . ? Ir2 N00A 2.086(4) . ? Ir2 C01A 1.992(5) . ? Ir2 C01G 1.992(5) . ? N007 C00M 1.341(6) . ? N007 C00N 1.393(6) . ? N1 C27 1.385(6) . ? N1 C7 1.340(6) . ? N00A C01R 1.398(6) . ? N00A C01Y 1.339(6) . ? N3 C34 1.347(6) . ? N3 C54 1.390(6) . ? O1 C3 1.361(7) . ? O1 C56 1.420(7) . ? N4 C35 1.448(6) . ? N4 C34 1.344(6) . ? N4 C41 1.382(7) . ? N00F C00L 1.396(7) . ? N00F C00M 1.366(6) . ? N00F C01B 1.450(6) . ? N2 C7 1.360(6) . ? N2 C14 1.387(6) . ? N2 C8 1.433(6) . ? O2 C30 1.367(7) . ? O2 C55 1.432(8) . ? O00I C01Q 1.361(7) . ? O00I C03P 1.399(8) . ? C00J H00J 0.9500 . ? C00J C00Q 1.398(7) . ? C00J C01O 1.384(7) . ? C00L C00N 1.384(7) . ? C00L C01K 1.434(7) . ? C00M C00Q 1.433(7) . ? C00N C01X 1.442(7) . ? C28 C33 1.423(7) . ? C28 C29 1.390(7) . ? C26 C21 1.417(7) . ? C26 C25 1.392(7) . ? C26 C27 1.441(7) . ? C00Q C01G 1.429(7) . ? C35 C36 1.383(8) . ? C35 C40 1.377(7) . ? C21 C20 1.458(8) . ? C21 C22 1.402(8) . ? C1 C6 1.420(7) . ? C1 C2 1.393(7) . ? C33 C34 1.449(7) . ? C33 C32 1.399(7) . ? C6 C7 1.463(7) . ? C6 C5 1.393(7) . ? N00X C01Y 1.365(7) . ? N00X C02C 1.388(7) . ? N00X C02K 1.445(7) . ? C25 H25 0.9500 . ? C25 C24 1.379(7) . ? C27 C14 1.387(7) . ? C45 H45 0.9500 . ? C45 C44 1.369(9) . ? C45 C46 1.389(8) . ? C36 H36 0.9500 . ? C36 C37 1.390(8) . ? C52 H52 0.9500 . ? C52 C53 1.399(7) . ? C52 C51 1.368(7) . ? C14 C15 1.434(7) . ? C2 H2 0.9500 . ? C2 C3 1.392(7) . ? C018 H018 0.9500 . ? C018 C01G 1.379(7) . ? C018 C01Q 1.394(8) . ? C13 H13 0.9500 . ? C13 C12 1.378(7) . ? C13 C8 1.388(7) . ? C01A C020 1.412(8) . ? C01A C02B 1.395(8) . ? C01B C01C 1.371(8) . ? C01B C01P 1.386(8) . ? C01C H01C 0.9500 . ? C01C C02P 1.388(9) . ? O01D C02S 1.368(8) . ? O01D C03N 1.444(9) . ? C54 C41 1.389(7) . ? C54 C53 1.440(7) . ? C01F H01F 0.9500 . ? C01F C01M 1.381(8) . ? C01F C01X 1.396(8) . ? C01H H01H 0.9500 . ? C01H C01K 1.412(8) . ? C01H C03I 1.362(8) . ? C29 H29 0.9500 . ? C29 C30 1.387(7) . ? C41 C42 1.437(7) . ? C01K C02H 1.411(8) . ? C53 C48 1.421(7) . ? C01M H01M 0.9500 . ? C01M C02V 1.390(8) . ? C3 C4 1.399(8) . ? C01O H01O 0.9500 . ? C01O C01Q 1.390(8) . ? C01P H01P 0.9500 . ? C01P C030 1.386(9) . ? C01R C026 1.424(7) . ? C01R C02C 1.384(7) . ? C30 C31 1.390(8) . ? C39 H39 0.9500 . ? C39 C40 1.378(7) . ? C39 C38 1.369(9) . ? C01U H01U 0.9500 . ? C01U C026 1.401(7) . ? C01U C02N 1.366(7) . ? C12 H12 0.9500 . ? C12 C11 1.372(8) . ? C24 H24 0.9500 . ? C24 C23 1.397(8) . ? C01X C02A 1.435(8) . ? C01Y C020 1.450(7) . ? C20 C15 1.420(8) . ? C20 C19 1.400(8) . ? C020 C02M 1.413(8) . ? C40 H40 0.9500 . ? C8 C9 1.372(8) . ? C5 H5 0.9500 . ? C5 C4 1.379(8) . ? C31 H31 0.9500 . ? C31 C32 1.364(8) . ? C9 H9 0.9500 . ? C9 C10 1.390(8) . ? C026 C027 1.421(7) . ? C027 C02F 1.457(8) . ? C027 C037 1.410(8) . ? C32 H32 0.9500 . ? C15 C16 1.412(7) . ? C02A C02H 1.474(8) . ? C02A C02Q 1.411(8) . ? C02B H02B 0.9500 . ? C02B C02S 1.385(8) . ? C02C C02W 1.433(8) . ? C02D H02D 0.9500 . ? C02D C02N 1.400(8) . ? C02D C037 1.377(8) . ? C48 C47 1.459(8) . ? C48 C49 1.424(8) . ? C02F C02W 1.426(8) . ? C02F C03Q 1.414(8) . ? C22 H22 0.9500 . ? C22 C23 1.382(8) . ? C02H C02U 1.407(8) . ? C16 H16 0.9500 . ? C16 C17 1.375(8) . ? C4 H4 0.9500 . ? C02K C02X 1.388(8) . ? C02K C03C 1.376(8) . ? C51 H51 0.9500 . ? C51 C50 1.398(9) . ? C02M H02M 0.9500 . ? C02M C03B 1.359(9) . ? C02N H02N 0.9500 . ? C38 H38 0.9500 . ? C38 C37 1.378(9) . ? C02P H02P 0.9500 . ? C02P C039 1.378(11) . ? C02Q H02Q 0.9500 . ? C02Q C02V 1.368(9) . ? C37 H37 0.9500 . ? C02S C03B 1.395(10) . ? C42 C47 1.421(8) . ? C42 C43 1.413(7) . ? C02U H02U 0.9500 . ? C02U C03G 1.363(9) . ? C02V H02V 0.9500 . ? C02W C03K 1.419(8) . ? C02X H02X 0.9500 . ? C02X C035 1.386(8) . ? C44 H44 0.9500 . ? C44 C43 1.369(8) . ? C47 C46 1.399(8) . ? C030 H030 0.9500 . ? C030 C039 1.360(11) . ? C43 H43 0.9500 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C11 H11 0.9500 . ? C11 C10 1.380(8) . ? C46 H46 0.9500 . ? C035 H035 0.9500 . ? C035 C03O 1.377(9) . ? C23 H23 0.9500 . ? C037 H037 0.9500 . ? C10 H10 0.9500 . ? C039 H039 0.9500 . ? C03A H03A 0.9500 . ? C03A C03M 1.391(10) . ? C03A C03Q 1.377(9) . ? C03B H03B 0.9500 . ? C03C H03C 0.9500 . ? C03C C03T 1.390(8) . ? C17 H17 0.9500 . ? C17 C18 1.359(10) . ? C19 H19 0.9500 . ? C19 C18 1.400(9) . ? C18 H18 0.9500 . ? C03G H03G 0.9500 . ? C03G C03I 1.390(10) . ? C03I H03I 0.9500 . ? C49 H49 0.9500 . ? C49 C50 1.356(9) . ? C03K H03K 0.9500 . ? C03K C03M 1.365(9) . ? C03M H03M 0.9500 . ? C03N H03D 0.9800 . ? C03N H03E 0.9800 . ? C03N H03F 0.9800 . ? C03O H03O 0.9500 . ? C03O C03T 1.365(10) . ? C03P H03H 0.9800 . ? C03P H03J 0.9800 . ? C03P H03L 0.9800 . ? C03Q H03Q 0.9500 . ? C50 H50 0.9500 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C03T H03T 0.9500 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ir1 N1 C27 C26 -4.5(10) . . . . ? Ir1 N1 C27 C14 -176.5(4) . . . . ? Ir1 N1 C7 N2 -179.8(3) . . . . ? Ir1 N1 C7 C6 13.6(6) . . . . ? Ir1 N3 C34 N4 -179.3(3) . . . . ? Ir1 N3 C34 C33 11.8(6) . . . . ? Ir1 N3 C54 C41 -177.8(4) . . . . ? Ir1 N3 C54 C53 -3.7(10) . . . . ? Ir1 C28 C33 C34 -18.5(5) . . . . ? Ir1 C28 C33 C32 166.3(4) . . . . ? Ir1 C28 C29 C30 -166.1(4) . . . . ? Ir1 C1 C6 C7 -20.1(6) . . . . ? Ir1 C1 C6 C5 164.4(4) . . . . ? Ir1 C1 C2 C3 -163.6(5) . . . . ? Ir2 N007 C00M N00F -171.4(3) . . . . ? Ir2 N007 C00M C00Q 15.7(6) . . . . ? Ir2 N007 C00N C00L 169.1(4) . . . . ? Ir2 N007 C00N C01X -19.6(10) . . . . ? Ir2 N00A C01R C026 -18.1(9) . . . . ? Ir2 N00A C01R C02C 168.5(4) . . . . ? Ir2 N00A C01Y N00X -170.2(3) . . . . ? Ir2 N00A C01Y C020 14.7(6) . . . . ? Ir2 C01A C020 C01Y -9.9(6) . . . . ? Ir2 C01A C020 C02M 174.2(4) . . . . ? Ir2 C01A C02B C02S -169.9(5) . . . . ? N007 C00M C00Q C00J 169.7(5) . . . . ? N007 C00M C00Q C01G -4.6(7) . . . . ? N007 C00N C01X C01F 1.5(9) . . . . ? N007 C00N C01X C02A -173.4(5) . . . . ? N1 C27 C14 N2 -0.1(6) . . . . ? N1 C27 C14 C15 176.3(5) . . . . ? N00A C01R C026 C01U -0.6(9) . . . . ? N00A C01R C026 C027 -175.9(5) . . . . ? N00A C01R C02C N00X 1.9(6) . . . . ? N00A C01R C02C C02W 179.7(5) . . . . ? N00A C01Y C020 C01A -3.9(7) . . . . ? N00A C01Y C020 C02M 171.7(5) . . . . ? N3 C54 C41 N4 1.0(6) . . . . ? N3 C54 C41 C42 -179.7(5) . . . . ? N3 C54 C53 C52 0.9(9) . . . . ? N3 C54 C53 C48 -174.6(5) . . . . ? O1 C3 C4 C5 177.1(6) . . . . ? N4 C35 C36 C37 -176.9(5) . . . . ? N4 C35 C40 C39 178.0(5) . . . . ? N4 C41 C42 C47 174.2(5) . . . . ? N4 C41 C42 C43 -8.6(10) . . . . ? N00F C00L C00N N007 3.6(6) . . . . ? N00F C00L C00N C01X -168.6(5) . . . . ? N00F C00L C01K C01H -10.7(10) . . . . ? N00F C00L C01K C02H 170.3(5) . . . . ? N00F C00M C00Q C00J -1.5(9) . . . . ? N00F C00M C00Q C01G -175.8(5) . . . . ? N00F C01B C01C C02P 174.6(6) . . . . ? N00F C01B C01P C030 -175.4(5) . . . . ? N2 C14 C15 C20 167.9(6) . . . . ? N2 C14 C15 C16 -11.8(10) . . . . ? N2 C8 C9 C10 -178.0(5) . . . . ? O2 C30 C31 C32 179.6(5) . . . . ? C00J C00Q C01G Ir2 175.2(4) . . . . ? C00J C00Q C01G C018 -0.9(7) . . . . ? C00J C01O C01Q O00I 178.9(5) . . . . ? C00J C01O C01Q C018 -0.5(9) . . . . ? C00L N00F C00M N007 -2.8(6) . . . . ? C00L N00F C00M C00Q 169.1(5) . . . . ? C00L N00F C01B C01C 104.3(7) . . . . ? C00L N00F C01B C01P -80.9(7) . . . . ? C00L C00N C01X C01F 171.9(5) . . . . ? C00L C00N C01X C02A -3.0(8) . . . . ? C00L C01K C02H C02A -0.3(8) . . . . ? C00L C01K C02H C02U -178.1(6) . . . . ? C00M N007 C00N C00L -5.3(6) . . . . ? C00M N007 C00N C01X 166.0(5) . . . . ? C00M N00F C00L C00N -0.5(6) . . . . ? C00M N00F C00L C01K -179.4(5) . . . . ? C00M N00F C01B C01C -79.8(7) . . . . ? C00M N00F C01B C01P 95.0(6) . . . . ? C00M C00Q C01G Ir2 -10.0(6) . . . . ? C00M C00Q C01G C018 173.9(5) . . . . ? C00N N007 C00M N00F 4.9(6) . . . . ? C00N N007 C00M C00Q -167.9(4) . . . . ? C00N C00L C01K C01H 170.7(6) . . . . ? C00N C00L C01K C02H -8.3(8) . . . . ? C00N C01X C02A C02H -5.0(8) . . . . ? C00N C01X C02A C02Q 173.8(5) . . . . ? C28 C33 C34 N3 3.8(7) . . . . ? C28 C33 C34 N4 -162.8(5) . . . . ? C28 C33 C32 C31 3.7(8) . . . . ? C28 C29 C30 O2 177.5(5) . . . . ? C28 C29 C30 C31 -1.8(8) . . . . ? C26 C21 C20 C15 1.5(9) . . . . ? C26 C21 C20 C19 -175.7(6) . . . . ? C26 C21 C22 C23 1.4(9) . . . . ? C26 C25 C24 C23 -0.5(9) . . . . ? C26 C27 C14 N2 -173.0(5) . . . . ? C26 C27 C14 C15 3.3(8) . . . . ? C00Q C00J C01O C01Q 0.5(8) . . . . ? C35 N4 C34 N3 -179.4(5) . . . . ? C35 N4 C34 C33 -12.0(8) . . . . ? C35 N4 C41 C54 177.0(5) . . . . ? C35 N4 C41 C42 -2.2(9) . . . . ? C35 C36 C37 C38 -0.3(9) . . . . ? C21 C26 C25 C24 2.3(8) . . . . ? C21 C26 C27 N1 -167.7(5) . . . . ? C21 C26 C27 C14 3.5(8) . . . . ? C21 C20 C15 C14 5.0(8) . . . . ? C21 C20 C15 C16 -175.3(6) . . . . ? C21 C20 C19 C18 174.2(7) . . . . ? C21 C22 C23 C24 0.4(10) . . . . ? C1 C6 C7 N1 3.5(7) . . . . ? C1 C6 C7 N2 -160.5(5) . . . . ? C1 C6 C5 C4 2.5(9) . . . . ? C1 C2 C3 O1 178.4(6) . . . . ? C1 C2 C3 C4 -1.3(9) . . . . ? C33 C28 C29 C30 5.5(7) . . . . ? C6 C1 C2 C3 6.1(8) . . . . ? C6 C5 C4 C3 2.5(10) . . . . ? N00X C01Y C020 C01A -177.8(5) . . . . ? N00X C01Y C020 C02M -2.3(10) . . . . ? N00X C02C C02W C02F 172.6(6) . . . . ? N00X C02C C02W C03K -8.3(10) . . . . ? N00X C02K C02X C035 -177.5(6) . . . . ? N00X C02K C03C C03T 176.7(6) . . . . ? C25 C26 C21 C20 178.0(5) . . . . ? C25 C26 C21 C22 -2.7(8) . . . . ? C25 C26 C27 N1 8.3(9) . . . . ? C25 C26 C27 C14 179.5(5) . . . . ? C25 C24 C23 C22 -0.9(10) . . . . ? C27 N1 C7 N2 4.0(6) . . . . ? C27 N1 C7 C6 -162.7(5) . . . . ? C27 C26 C21 C20 -5.8(8) . . . . ? C27 C26 C21 C22 173.5(5) . . . . ? C27 C26 C25 C24 -173.6(5) . . . . ? C27 C14 C15 C20 -7.6(8) . . . . ? C27 C14 C15 C16 172.8(6) . . . . ? C7 N1 C27 C26 169.6(5) . . . . ? C7 N1 C27 C14 -2.4(6) . . . . ? C7 N2 C14 C27 2.4(6) . . . . ? C7 N2 C14 C15 -173.6(6) . . . . ? C7 N2 C8 C13 -87.8(6) . . . . ? C7 N2 C8 C9 92.1(7) . . . . ? C7 C6 C5 C4 -172.2(6) . . . . ? C45 C44 C43 C42 1.7(10) . . . . ? C36 C35 C40 C39 1.8(8) . . . . ? C52 C53 C48 C47 -179.2(6) . . . . ? C52 C53 C48 C49 0.1(9) . . . . ? C52 C51 C50 C49 0.6(12) . . . . ? C14 N2 C7 N1 -4.1(6) . . . . ? C14 N2 C7 C6 160.7(5) . . . . ? C14 N2 C8 C13 101.4(6) . . . . ? C14 N2 C8 C9 -78.7(7) . . . . ? C14 C15 C16 C17 178.3(6) . . . . ? C34 N3 C54 C41 -3.2(6) . . . . ? C34 N3 C54 C53 170.9(5) . . . . ? C34 N4 C35 C36 90.9(6) . . . . ? C34 N4 C35 C40 -85.5(7) . . . . ? C34 N4 C41 C54 1.5(6) . . . . ? C34 N4 C41 C42 -177.7(6) . . . . ? C34 C33 C32 C31 -170.6(5) . . . . ? C2 C1 C6 C7 168.8(5) . . . . ? C2 C1 C6 C5 -6.7(8) . . . . ? C2 C3 C4 C5 -3.1(10) . . . . ? C13 C12 C11 C10 1.2(9) . . . . ? C13 C8 C9 C10 1.8(9) . . . . ? C01A C020 C02M C03B -2.7(9) . . . . ? C01A C02B C02S O01D 175.2(6) . . . . ? C01A C02B C02S C03B -4.2(10) . . . . ? C01B N00F C00L C00N 175.9(5) . . . . ? C01B N00F C00L C01K -2.9(9) . . . . ? C01B N00F C00M N007 -179.4(5) . . . . ? C01B N00F C00M C00Q -7.6(9) . . . . ? C01B C01C C02P C039 0.2(10) . . . . ? C01B C01P C030 C039 1.2(10) . . . . ? C01C C01B C01P C030 -0.7(9) . . . . ? C01C C02P C039 C030 0.3(12) . . . . ? O01D C02S C03B C02M -176.9(6) . . . . ? C54 N3 C34 N4 4.2(6) . . . . ? C54 N3 C34 C33 -164.7(4) . . . . ? C54 C41 C42 C47 -4.9(8) . . . . ? C54 C41 C42 C43 172.3(5) . . . . ? C54 C53 C48 C47 -3.5(9) . . . . ? C54 C53 C48 C49 175.8(6) . . . . ? C01F C01M C02V C02Q 0.3(10) . . . . ? C01F C01X C02A C02H 179.8(5) . . . . ? C01F C01X C02A C02Q -1.3(8) . . . . ? C01G C018 C01Q O00I -179.7(5) . . . . ? C01G C018 C01Q C01O -0.3(9) . . . . ? C01H C01K C02H C02A -179.4(5) . . . . ? C01H C01K C02H C02U 2.9(9) . . . . ? C29 C28 C33 C34 168.8(4) . . . . ? C29 C28 C33 C32 -6.4(7) . . . . ? C29 C30 C31 C32 -1.1(8) . . . . ? C41 N4 C35 C36 -83.9(7) . . . . ? C41 N4 C35 C40 99.7(6) . . . . ? C41 N4 C34 N3 -3.7(6) . . . . ? C41 N4 C34 C33 163.7(5) . . . . ? C41 C54 C53 C52 174.5(5) . . . . ? C41 C54 C53 C48 -1.1(8) . . . . ? C41 C42 C47 C48 0.1(9) . . . . ? C41 C42 C47 C46 176.9(6) . . . . ? C41 C42 C43 C44 -176.1(6) . . . . ? C01K C00L C00N N007 -177.6(5) . . . . ? C01K C00L C00N C01X 10.2(8) . . . . ? C01K C01H C03I C03G -0.5(11) . . . . ? C01K C02H C02U C03G -2.6(10) . . . . ? C53 C52 C51 C50 -0.7(10) . . . . ? C53 C54 C41 N4 -173.8(5) . . . . ? C53 C54 C41 C42 5.5(8) . . . . ? C53 C48 C47 C42 4.0(9) . . . . ? C53 C48 C47 C46 -172.5(6) . . . . ? C53 C48 C49 C50 -0.3(12) . . . . ? C01M C01F C01X C00N -173.7(5) . . . . ? C01M C01F C01X C02A 1.1(8) . . . . ? C01O C00J C00Q C00M -173.7(5) . . . . ? C01O C00J C00Q C01G 0.2(8) . . . . ? C01P C01B C01C C02P 0.0(9) . . . . ? C01P C030 C039 C02P -1.1(12) . . . . ? C01Q C018 C01G Ir2 -174.6(4) . . . . ? C01Q C018 C01G C00Q 1.0(8) . . . . ? C01R N00A C01Y N00X 5.0(6) . . . . ? C01R N00A C01Y C020 -170.0(5) . . . . ? C01R C026 C027 C02F 0.2(8) . . . . ? C01R C026 C027 C037 179.8(5) . . . . ? C01R C02C C02W C02F -4.6(9) . . . . ? C01R C02C C02W C03K 174.4(6) . . . . ? C30 C31 C32 C33 0.1(8) . . . . ? C39 C38 C37 C36 0.2(10) . . . . ? C01U C026 C027 C02F -175.4(5) . . . . ? C01U C026 C027 C037 4.2(8) . . . . ? C12 C13 C8 N2 178.3(5) . . . . ? C12 C13 C8 C9 -1.5(8) . . . . ? C12 C11 C10 C9 -0.9(10) . . . . ? C01X C01F C01M C02V -0.5(9) . . . . ? C01X C02A C02H C01K 6.8(9) . . . . ? C01X C02A C02H C02U -175.5(6) . . . . ? C01X C02A C02Q C02V 1.1(9) . . . . ? C01Y N00A C01R C026 169.2(5) . . . . ? C01Y N00A C01R C02C -4.3(6) . . . . ? C01Y N00X C02C C01R 1.1(6) . . . . ? C01Y N00X C02C C02W -176.5(6) . . . . ? C01Y N00X C02K C02X 107.2(7) . . . . ? C01Y N00X C02K C03C -70.5(8) . . . . ? C01Y C020 C02M C03B -178.0(6) . . . . ? C20 C21 C22 C23 -179.3(6) . . . . ? C20 C15 C16 C17 -1.3(10) . . . . ? C20 C19 C18 C17 3.5(13) . . . . ? C020 C01A C02B C02S 2.4(9) . . . . ? C020 C02M C03B C02S 0.9(10) . . . . ? C40 C35 C36 C37 -0.7(9) . . . . ? C40 C39 C38 C37 0.9(10) . . . . ? C8 N2 C7 N1 -176.5(5) . . . . ? C8 N2 C7 C6 -11.7(9) . . . . ? C8 N2 C14 C27 174.5(5) . . . . ? C8 N2 C14 C15 -1.6(9) . . . . ? C8 C13 C12 C11 0.0(8) . . . . ? C8 C9 C10 C11 -0.6(9) . . . . ? C5 C6 C7 N1 178.6(5) . . . . ? C5 C6 C7 N2 14.7(9) . . . . ? C026 C01R C02C N00X -172.1(5) . . . . ? C026 C01R C02C C02W 5.7(9) . . . . ? C026 C01U C02N C02D -0.2(8) . . . . ? C026 C027 C02F C02W 0.6(9) . . . . ? C026 C027 C02F C03Q 177.9(6) . . . . ? C026 C027 C037 C02D -3.1(9) . . . . ? C027 C02F C02W C02C 1.5(9) . . . . ? C027 C02F C02W C03K -177.6(6) . . . . ? C027 C02F C03Q C03A 178.4(7) . . . . ? C32 C33 C34 N3 178.5(5) . . . . ? C32 C33 C34 N4 11.9(9) . . . . ? C15 C20 C19 C18 -3.2(11) . . . . ? C15 C16 C17 C18 1.6(12) . . . . ? C02A C02H C02U C03G 179.6(6) . . . . ? C02A C02Q C02V C01M -0.6(10) . . . . ? C02B C01A C020 C01Y 177.0(5) . . . . ? C02B C01A C020 C02M 1.0(8) . . . . ? C02B C02S C03B C02M 2.6(10) . . . . ? C02C N00X C01Y N00A -3.9(6) . . . . ? C02C N00X C01Y C020 170.4(5) . . . . ? C02C N00X C02K C02X -79.8(8) . . . . ? C02C N00X C02K C03C 102.5(7) . . . . ? C02C C01R C026 C01U 172.1(5) . . . . ? C02C C01R C026 C027 -3.2(8) . . . . ? C02C C02W C03K C03M 178.4(7) . . . . ? C48 C47 C46 C45 173.8(6) . . . . ? C48 C49 C50 C51 -0.1(13) . . . . ? C02F C027 C037 C02D 176.5(6) . . . . ? C02F C02W C03K C03M -2.5(10) . . . . ? C22 C21 C20 C15 -177.8(6) . . . . ? C22 C21 C20 C19 5.0(10) . . . . ? C02H C02A C02Q C02V 179.9(6) . . . . ? C02H C02U C03G C03I 0.8(12) . . . . ? C16 C17 C18 C19 -2.6(13) . . . . ? C02K N00X C01Y N00A 170.4(5) . . . . ? C02K N00X C01Y C020 -15.3(9) . . . . ? C02K N00X C02C C01R -172.8(5) . . . . ? C02K N00X C02C C02W 9.6(10) . . . . ? C02K C02X C035 C03O 0.4(10) . . . . ? C02K C03C C03T C03O 1.2(11) . . . . ? C51 C52 C53 C54 -175.1(6) . . . . ? C51 C52 C53 C48 0.4(9) . . . . ? C02N C01U C026 C01R -177.9(5) . . . . ? C02N C01U C026 C027 -2.7(8) . . . . ? C02N C02D C037 C027 0.2(9) . . . . ? C38 C39 C40 C35 -1.9(9) . . . . ? C02Q C02A C02H C01K -171.9(6) . . . . ? C02Q C02A C02H C02U 5.7(9) . . . . ? C42 C47 C46 C45 -2.9(10) . . . . ? C02U C03G C03I C01H 0.8(12) . . . . ? C02W C02F C03Q C03A -4.2(11) . . . . ? C02W C03K C03M C03A -1.0(12) . . . . ? C02X C02K C03C C03T -0.9(10) . . . . ? C02X C035 C03O C03T -0.2(11) . . . . ? C44 C45 C46 C47 5.7(11) . . . . ? C47 C48 C49 C50 179.0(8) . . . . ? C47 C42 C43 C44 1.0(9) . . . . ? C43 C42 C47 C48 -177.2(6) . . . . ? C43 C42 C47 C46 -0.4(9) . . . . ? C56 O1 C3 C2 -8.5(10) . . . . ? C56 O1 C3 C4 171.3(6) . . . . ? C46 C45 C44 C43 -5.0(11) . . . . ? C035 C03O C03T C03C -0.6(12) . . . . ? C037 C027 C02F C02W -179.0(6) . . . . ? C037 C027 C02F C03Q -1.7(10) . . . . ? C037 C02D C02N C01U 1.5(9) . . . . ? C03C C02K C02X C035 0.1(10) . . . . ? C19 C20 C15 C14 -177.6(6) . . . . ? C19 C20 C15 C16 2.1(9) . . . . ? C03I C01H C01K C00L 179.7(6) . . . . ? C03I C01H C01K C02H -1.4(9) . . . . ? C49 C48 C47 C42 -175.2(7) . . . . ? C49 C48 C47 C46 8.2(10) . . . . ? C03M C03A C03Q C02F 0.9(13) . . . . ? C03N O01D C02S C02B -12.6(10) . . . . ? C03N O01D C02S C03B 166.9(6) . . . . ? C03P O00I C01Q C018 174.7(7) . . . . ? C03P O00I C01Q C01O -4.7(10) . . . . ? C03Q C02F C02W C02C -175.9(6) . . . . ? C03Q C02F C02W C03K 4.9(9) . . . . ? C03Q C03A C03M C03K 1.8(13) . . . . ? C55 O2 C30 C29 -4.9(8) . . . . ? C55 O2 C30 C31 174.4(6) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.500 0.000 0.500 906.4 291.7 '7 CH2Cl2' 2 0.308 0.864 0.914 19.1 0.0 ? 3 0.692 0.136 0.086 19.1 0.0 ?