#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:34:01 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270117 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708602.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_7708602 loop_ _publ_author_name 'Bezzubov, Stanislav' 'Ermolov, Kirill' 'Gorbunov, Alexander' 'Kalle, Paulina' 'Lentin, Ivan' 'Latyshev, Gennadij' 'Kovalev, Vladimir' 'Vatsouro, Ivan' _publ_section_title ; Inherently dinuclear iridium(III) meso architectures accessed by cyclometalation of calix[4]arene-based bis(aryltriazoles) ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03579G _journal_year 2021 _chemical_formula_moiety 'C160 H184 Ir2 N16 O8, 2(Cl), 3.7(H2 O), 5.4(C2 H6 O)' _chemical_formula_sum 'C170.8 H223.8 Cl2 Ir2 N16 O17.1' _chemical_formula_weight 3229.94 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2020-11-18 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-11-18 deposited with the CCDC. 2021-10-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.2470(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 24.3502(10) _cell_length_b 18.8077(8) _cell_length_c 20.2321(7) _cell_measurement_reflns_used 9957 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 25.03 _cell_measurement_theta_min 2.33 _cell_volume 9054.9(6) _computing_cell_refinement 'SAINT V8.40A (?, 2016)' _computing_data_collection 'APEX3 v.2017.3_0 (Bruker AXS, 2017)' _computing_data_reduction 'SAINT V8.40A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.0 _diffrn_detector 'PHOTON III area detector' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'mixed mode' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device '3-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\w scan' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1474 _diffrn_reflns_av_unetI/netI 0.1404 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 78627 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.040 _diffrn_reflns_theta_max 25.040 _diffrn_reflns_theta_min 2.025 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms 3.0' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.558 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.5347 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1101 before and 0.0693 after correction. The Ratio of minimum to maximum transmission is 0.7175. The \l/2 correction factor is Not present.' _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.185 _exptl_crystal_description plate _exptl_crystal_F_000 3371 _exptl_crystal_preparation Luminescent _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH2Cl2, C2H5OH, H2O' _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.601 _refine_diff_density_min -1.441 _refine_diff_density_rms 0.121 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.963 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 965 _refine_ls_number_reflns 15966 _refine_ls_number_restraints 61 _refine_ls_restrained_S_all 0.966 _refine_ls_R_factor_all 0.1408 _refine_ls_R_factor_gt 0.0625 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0937P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1465 _refine_ls_wR_factor_ref 0.1799 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8695 _reflns_number_total 15966 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03579g2.cif _cod_data_source_block v860de _cod_original_formula_sum 'C170.80 H223.80 Cl2 Ir2 N16 O17.10' _cod_database_code 7708602 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.985 _shelx_estimated_absorpt_t_min 0.835 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups, All O(H,H) groups 2. Restrained distances C1A-C19 2.55 with sigma of 0.02 C16-C17 2.55 with sigma of 0.02 C18-C1A 2.55 with sigma of 0.02 O02P-C02I 1.46 with sigma of 0.02 C3-C1AA 1.54 with sigma of 0.02 C02S-C02I 1.54 with sigma of 0.02 O3-C1AA 1.46 with sigma of 0.02 O3-C3 2.5 with sigma of 0.02 C1E-C6 2.55 with sigma of 0.02 O004-C5 \\sim O004-C0 with sigma of 0.02 N00D-C7 \\sim N00D-C4 with sigma of 0.02 C5-C4 \\sim C7-C0 with sigma of 0.02 O003-C8 \\sim O003-C12 with sigma of 0.02 C9-C10 \\sim C14-C13 with sigma of 0.02 C9-C12 \\sim C8-C13 with sigma of 0.02 C9-C14 \\sim C13-C10 with sigma of 0.02 C18-C01P \\sim C15-C01P \\sim C19-C01P \\sim C16-C01P \\sim C17-C01P \\sim C1A-C01P with sigma of 0.02 C22-C028 \\sim C1D-C028 \\sim C21-C028 \\sim C1C-C028 \\sim C1B-C028 \\sim C20-C028 with sigma of 0.02 C24-C026 \\sim C6A-C026 \\sim C25-C026 \\sim C1E-C026 \\sim C23-C026 \\sim C6-C026 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C14) = Uanis(C10) = Uanis(C13) = Uanis(C9) = Uanis(C8) = Uanis(C12) Uanis(C18) = Uanis(C15) = Uanis(C19) = Uanis(C16) = Uanis(C17) = Uanis(C1A) Uanis(C1D) = Uanis(C22) = Uanis(C20) = Uanis(C1B) = Uanis(C1C) = Uanis(C21) Uanis(O1) = Uanis(C0AA) = Uanis(C11) Uanis(O3) = Uanis(C1AA) = Uanis(C3) Uanis(C02S) = Uanis(C02I) = Uanis(O02P) Uanis(C4) = Uanis(C7) Uanis(C25) = Uanis(C1E) = Uanis(C23) = Uanis(C6) = Uanis(C24) = Uanis(C6A) 4. Others Fixed Sof: C0(0.75) H0A(0.75) H0B(0.75) O01Z(0.85) H01R(0.85) H01S(0.85) C4(0.25) H4A(0.25) H4B(0.25) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C10(0.65) H10A(0.65) H10B(0.65) H10C(0.65) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C8(0.65) H8A(0.65) H8B(0.65) C02I(0.85) H02S(0.85) H02T(0.85) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C9(0.35) H9A(0.35) H9B(0.35) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) O02P(0.85) H02U(0.85) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C02S(0.85) H02V(0.85) H02W(0.85) H02X(0.85) O1(0.45) H1(0.45) C0AA(0.45) H0AA(0.45) H0AB(0.45) C11(0.45) H11A(0.45) H11B(0.45) H11C(0.45) C1AA(0.4) H1AD(0.4) H1AE(0.4) O3(0.4) H3(0.4) C3(0.4) H3A(0.4) H3B(0.4) H3C(0.4) C5(0.25) H5A(0.25) H5B(0.25) C7(0.75) H7A(0.75) H7B(0.75) C12(0.35) H12A(0.35) H12B(0.35) C13(0.65) H13A(0.65) H13B(0.65) C14(0.35) H14A(0.35) H14B(0.35) H14C(0.35) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5) C6(0.6) H6A(0.6) H6B(0.6) H6C(0.6) C1E(0.6) H1EA(0.6) H1EB(0.6) H1EC(0.6) C6A(0.6) H6AA(0.6) H6AB(0.6) H6AC(0.6) C25(0.4) H25A(0.4) H25B(0.4) H25C(0.4) C24(0.4) H24A(0.4) H24B(0.4) H24C(0.4) C23(0.4) H23A(0.4) H23B(0.4) H23C(0.4) 5.a Riding coordinates: O00J(H00G,H00H), O012(H012), O01Z(H01R,H01S), O02P(H02U), O1(H1), O3(H3) 5.b Secondary CH2 refined with riding coordinates: C00I(H00A,H00B), C00N(H00C,H00D), C00R(H00E,H00F), C019(H01A,H01B), C01A(H01C, H01D), C01R(H01H,H01L), C0(H0A,H0B), C4(H4A,H4B), C029(H02A,H02B), C02A(H02C, H02D), C02B(H02N,H02O), C8(H8A,H8B), C02I(H02S,H02T), C9(H9A,H9B), C0AA(H0AA, H0AB), C1AA(H1AD,H1AE), C5(H5A,H5B), C7(H7A,H7B), C12(H12A,H12B), C13(H13A, H13B) 5.c Aromatic/amide H refined with riding coordinates: C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C010(H010), C011(H011), C013(H013), C015(H015), C017(H017), C01B(H01E), C01D(H01F), C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K), C01N(H01N), C01Q(H01Q), C01U(H01U), C01V(H01V), C01W(H01W), C020(H020), C021(H021), C023(H023), C024(H024), C025(H025), C027(H027) 5.d Idealised Me refined as rotating group: C01T(H01M,H01O,H01P), C17(H17A,H17B,H17C), C02D(H02E,H02F,H02G), C02E(H02H, H02I,H02J), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C02K(H02K,H02L,H02M), C02L(H02P,H02Q,H02R), C16(H16A,H16B,H16C), C21(H21A,H21B, H21C), C20(H20A,H20B,H20C), C02S(H02V,H02W,H02X), C11(H11A,H11B,H11C), C3(H3A, H3B,H3C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB, H1DC), C6(H6A,H6B,H6C), C1E(H1EA,H1EB,H1EC), C6A(H6AA,H6AB,H6AC), C25(H25A, H25B,H25C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; v860de.res created by SHELXL-2014/7 TITL v860de_a.res in P2(1)/c REM Old TITL v860de in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.185, Rweak 0.029, Alpha 0.111 REM 0.354 for 544 systematic absences, Orientation as input REM Formula found by SHELXT: C82 N12 O9 Cl Ir CELL 0.71073 24.3502 18.8077 20.2321 90 102.247 90 ZERR 2 0.001 0.0008 0.0007 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl Ir N O UNIT 341.6 447.6 4 4 32 34.2 DFIX 2.55 C1A C19 DFIX 2.55 C16 C17 DFIX 2.55 C18 C1A DFIX 1.46 O02P C02I DFIX 1.54 C3 C1AA DFIX 1.54 C02S C02I DFIX 1.46 O3 C1AA DFIX 2.5 O3 C3 DFIX 2.55 C1E C6 SADI O004 C5 O004 C0 SADI N00D C7 N00D C4 SADI C5 C4 C7 C0 SADI O003 C8 O003 C12 SADI C9 C10 C14 C13 SADI C9 C12 C8 C13 SADI C9 C14 C13 C10 SADI C18 C01P C15 C01P C19 C01P C16 C01P C17 C01P C1A C01P SADI C22 C028 C1D C028 C21 C028 C1C C028 C1B C028 C20 C028 SADI C24 C026 C6A C026 C25 C026 C1E C026 C23 C026 C6 C026 EADP C14 C10 C13 C9 C8 C12 EADP C18 C15 C19 C16 C17 C1A EADP C1D C22 C20 C1B C1C C21 EADP O1 C0AA C11 EADP O3 C1AA C3 EADP C02S C02I O02P EADP C4 C7 EADP C25 C1E C23 C6 C24 C6A L.S. 9 PLAN 20 SIZE 0.12 0.08 0.01 TEMP -123.15 HTAB O00J O012 HTAB O01Z O012 HTAB O01Z O1 HTAB O02P O01Z HTAB O1 O3 HTAB O012 Cl02 HTAB O3 Cl02 CONF list 4 MORE -1 BOND $H ABIN fmap 2 53 acta OMIT 0 1 1 OMIT 2 0 0 OMIT -1 1 1 OMIT 1 1 1 OMIT 2 0 2 OMIT 3 0 0 OMIT -1 0 2 OMIT -2 1 1 OMIT -4 1 1 OMIT 4 1 3 OMIT -2 0 2 OMIT -2 3 1 OMIT 0 1 3 OMIT 0 0 2 OMIT 5 2 1 OMIT -3 3 4 REM REM REM WGHT 0.093700 FVAR 0.19890 IR1 4 0.463574 0.675032 0.629230 11.00000 0.02834 0.04270 = 0.03967 -0.00599 0.00971 -0.00264 CL02 3 0.704066 1.151320 0.682817 11.00000 0.10889 0.11567 = 0.06549 0.00188 0.01472 0.00083 O003 6 0.727711 0.539354 0.587394 11.00000 0.03815 0.04796 = 0.04631 0.01015 0.00677 -0.00469 O004 6 0.785207 0.467803 0.455868 11.00000 0.03636 0.06913 = 0.03385 -0.00665 0.00783 -0.00740 O005 6 0.730440 0.705366 0.610949 11.00000 0.03527 0.03801 = 0.04708 -0.00010 0.01314 0.00332 N2 5 0.607223 0.379341 0.361528 11.00000 0.02899 0.05268 = 0.03458 -0.01369 0.01283 -0.00032 N3 5 0.422432 0.766786 0.582865 11.00000 0.04095 0.04740 = 0.04661 -0.00774 0.01891 -0.00811 O008 6 0.811693 0.636410 0.500826 11.00000 0.02810 0.06755 = 0.04654 0.01500 0.00783 -0.00368 N009 5 0.568967 0.730179 0.587121 11.00000 0.03096 0.04199 = 0.04912 -0.00186 0.01679 -0.00268 N1 5 0.538401 0.722934 0.632538 11.00000 0.03397 0.03568 = 0.04349 -0.00444 0.00502 0.00354 N00B 5 0.614247 0.766060 0.618706 11.00000 0.03572 0.02043 = 0.06349 0.01232 0.01431 -0.00228 N4 5 0.443375 0.648923 0.524323 11.00000 0.03731 0.04460 = 0.03291 0.00479 0.01592 -0.00092 N00D 5 0.686243 0.415944 0.353829 11.00000 0.02823 0.06777 = 0.05407 -0.02410 0.01172 -0.01473 N00E 5 0.660133 0.360283 0.374490 11.00000 0.03561 0.05689 = 0.05155 -0.01524 0.01704 -0.00141 C00F 1 0.562753 0.753140 0.692438 11.00000 0.03042 0.03521 = 0.04117 -0.00318 0.00432 -0.00585 C00G 1 0.831321 0.712674 0.655310 11.00000 0.03882 0.03524 = 0.05161 0.00120 0.01483 0.00583 C2 1 0.502265 0.417018 0.329571 11.00000 0.03743 0.04461 = 0.02612 -0.00702 0.00712 -0.00371 C00I 1 0.714949 0.778302 0.616353 11.00000 0.03363 0.03374 = 0.07397 -0.00216 0.01808 -0.00485 AFIX 23 H00A 2 0.740361 0.809094 0.596731 11.00000 -1.20000 H00B 2 0.719293 0.791044 0.664663 11.00000 -1.20000 AFIX 0 PART 2 O00J 6 0.693816 0.918096 0.728491 11.00000 0.07783 0.06235 = 0.11544 -0.02742 0.00947 0.00407 AFIX 3 H00G 2 0.671936 0.938906 0.694381 11.00000 -1.50000 H00H 2 0.728726 0.924446 0.725951 11.00000 -1.50000 AFIX 0 PART 0 C1 1 0.479585 0.710086 0.724781 11.00000 0.03665 0.03389 = 0.06592 -0.00427 0.02442 0.00225 C00L 1 0.778219 0.686908 0.659156 11.00000 0.02956 0.04482 = 0.03781 -0.00148 0.00842 0.00152 C00M 1 0.730333 0.493952 0.641391 11.00000 0.02086 0.05571 = 0.04155 0.01255 0.00992 -0.00359 C00N 1 0.654655 0.791317 0.579759 11.00000 0.03475 0.04350 = 0.06564 0.00495 0.02107 0.00728 AFIX 23 H00C 2 0.648980 0.842882 0.571092 11.00000 -1.20000 H00D 2 0.647666 0.766699 0.535513 11.00000 -1.20000 AFIX 0 C00O 1 0.724569 0.522554 0.702832 11.00000 0.02329 0.03967 = 0.05966 0.00562 0.01519 0.00085 C00P 1 0.883267 0.713934 0.560048 11.00000 0.03114 0.05636 = 0.04732 0.01513 0.01577 0.00247 C00Q 1 0.396299 0.760041 0.518241 11.00000 0.04181 0.04672 = 0.03857 0.00814 0.01431 0.00690 C00R 1 0.840527 0.752291 0.592418 11.00000 0.03585 0.05946 = 0.05524 0.00722 0.01409 0.00596 AFIX 23 H00E 2 0.804372 0.756033 0.559228 11.00000 -1.20000 H00F 2 0.854006 0.801062 0.605216 11.00000 -1.20000 AFIX 0 C00S 1 0.405940 0.693923 0.486058 11.00000 0.02424 0.04730 = 0.03980 0.00504 0.01008 -0.00215 C00T 1 0.459118 0.592065 0.495543 11.00000 0.03856 0.03622 = 0.04940 -0.00069 0.01273 0.00300 AFIX 43 H00T 2 0.485952 0.561539 0.522480 11.00000 -1.20000 AFIX 0 C00U 1 0.744961 0.378724 0.690795 11.00000 0.03112 0.04315 = 0.04799 -0.00450 0.00779 -0.00403 AFIX 43 H00U 2 0.751221 0.329275 0.686264 11.00000 -1.20000 AFIX 0 C00V 1 0.739148 0.404713 0.753321 11.00000 0.02802 0.04631 = 0.04577 0.01147 0.00850 -0.00421 C00W 1 0.439131 0.573729 0.428463 11.00000 0.04577 0.04248 = 0.04244 -0.00533 0.00623 -0.00357 AFIX 43 H00W 2 0.453210 0.533289 0.409312 11.00000 -1.20000 AFIX 0 C00X 1 0.427742 0.498013 0.276364 11.00000 0.03294 0.07031 = 0.03753 -0.00075 0.00182 0.00683 AFIX 43 H00X 2 0.388714 0.507423 0.261803 11.00000 -1.20000 AFIX 0 C00Y 1 0.907905 0.613656 0.495562 11.00000 0.02837 0.06136 = 0.02765 0.00784 0.00771 -0.00163 C00Z 1 0.741943 0.422543 0.634475 11.00000 0.02891 0.04350 = 0.05036 0.00046 0.00809 -0.00425 C010 1 0.381893 0.676909 0.418728 11.00000 0.03285 0.05301 = 0.04945 0.00934 0.01637 -0.00193 AFIX 43 H010 2 0.354433 0.707382 0.392762 11.00000 -1.20000 AFIX 0 C011 1 0.729538 0.475991 0.758107 11.00000 0.02621 0.04992 = 0.04327 0.00021 0.00610 -0.00369 AFIX 43 H011 2 0.726076 0.494819 0.800603 11.00000 -1.20000 AFIX 0 O012 6 0.638537 1.015306 0.630860 11.00000 0.10568 0.12007 = 0.10880 0.00707 0.01067 0.00456 AFIX 3 H012 2 0.653417 1.052316 0.649899 11.00000 -1.50000 AFIX 0 C013 1 0.817539 0.631964 0.763771 11.00000 0.05019 0.05772 = 0.03689 0.00137 0.01746 0.00119 AFIX 43 H013 2 0.813476 0.601777 0.800076 11.00000 -1.20000 AFIX 0 C014 1 0.827806 0.459813 0.514117 11.00000 0.03901 0.05477 = 0.02767 -0.00776 0.00733 0.00584 C015 1 0.920783 0.480883 0.574847 11.00000 0.03025 0.05396 = 0.04651 -0.01187 0.01436 -0.00760 AFIX 43 H015 2 0.956297 0.502970 0.577713 11.00000 -1.20000 AFIX 0 C016 1 0.532016 0.747080 0.747120 11.00000 0.03568 0.04526 = 0.04202 -0.00593 0.00902 -0.00458 C017 1 0.963118 0.636277 0.511911 11.00000 0.03120 0.05704 = 0.04626 -0.00199 0.01685 0.00103 AFIX 43 H017 2 0.990726 0.608741 0.496708 11.00000 -1.20000 AFIX 0 C018 1 0.868919 0.663211 0.765859 11.00000 0.03169 0.04984 = 0.04689 -0.00802 0.00351 -0.00304 C019 1 0.716940 0.602151 0.711235 11.00000 0.03086 0.04929 = 0.05499 0.00165 0.01759 -0.00283 AFIX 23 H01A 2 0.705043 0.611160 0.754332 11.00000 -1.20000 H01B 2 0.686974 0.619801 0.673869 11.00000 -1.20000 AFIX 0 C01A 1 0.757306 0.395935 0.569973 11.00000 0.03568 0.05635 = 0.04309 -0.00509 0.01244 -0.00866 AFIX 23 H01C 2 0.755816 0.343341 0.568617 11.00000 -1.20000 H01D 2 0.730120 0.414384 0.530202 11.00000 -1.20000 AFIX 0 C01B 1 0.420127 0.828954 0.614294 11.00000 0.04594 0.05688 = 0.05772 -0.01042 0.02003 -0.00348 AFIX 43 H01E 2 0.438743 0.832868 0.660425 11.00000 -1.20000 AFIX 0 C01C 1 0.879588 0.491724 0.517309 11.00000 0.02535 0.04857 = 0.04053 -0.00246 0.00774 0.00106 C01D 1 0.397983 0.616275 0.390291 11.00000 0.03787 0.06226 = 0.03116 -0.00279 0.00788 -0.00914 AFIX 43 H01F 2 0.381121 0.603691 0.345064 11.00000 -1.20000 AFIX 0 C01E 1 0.815847 0.420920 0.567745 11.00000 0.03061 0.04040 = 0.04419 -0.01036 0.01056 -0.00086 C01F 1 0.597959 0.445554 0.333968 11.00000 0.04101 0.04468 = 0.03519 -0.00703 0.00781 -0.01017 C01G 1 0.612792 0.781819 0.684632 11.00000 0.04903 0.05515 = 0.03782 -0.00104 0.01052 -0.00088 AFIX 43 H01G 2 0.639963 0.806654 0.717075 11.00000 -1.20000 AFIX 0 C01H 1 0.540552 0.468645 0.315715 11.00000 0.03555 0.05176 = 0.03901 -0.01017 0.00938 -0.00412 C01I 1 0.875583 0.701651 0.709478 11.00000 0.03482 0.05399 = 0.04916 -0.00783 0.01230 -0.00570 AFIX 43 H01I 2 0.911438 0.720799 0.708168 11.00000 -1.20000 AFIX 0 C01J 1 0.448092 0.701971 0.774004 11.00000 0.04324 0.04487 = 0.05007 -0.01779 0.01728 0.00330 AFIX 43 H01J 2 0.412833 0.678457 0.762319 11.00000 -1.20000 AFIX 0 C01K 1 0.859455 0.410886 0.623550 11.00000 0.04942 0.03790 = 0.04488 0.00141 0.01369 0.00046 AFIX 43 H01K 2 0.852434 0.383151 0.660122 11.00000 -1.20000 AFIX 0 C01L 1 0.867553 0.655363 0.517864 11.00000 0.02858 0.06209 = 0.03434 0.01637 0.00476 -0.00570 C01M 1 0.742378 0.353091 0.812817 11.00000 0.04541 0.06280 = 0.05506 0.01946 0.01229 -0.00420 C01N 1 0.445545 0.433963 0.307442 11.00000 0.03478 0.04286 = 0.03358 -0.00232 0.00783 -0.00043 AFIX 43 H01N 2 0.418093 0.400288 0.313938 11.00000 -1.20000 AFIX 0 C01O 1 0.980401 0.697386 0.549541 11.00000 0.02547 0.06021 = 0.05524 0.00371 0.00836 -0.00023 C01P 1 0.916236 0.660223 0.829904 11.00000 0.05663 0.07089 = 0.05057 -0.00729 0.00238 -0.00396 C01Q 1 0.523410 0.532990 0.285255 11.00000 0.06552 0.04800 = 0.04789 0.00711 0.01541 -0.01376 AFIX 43 H01Q 2 0.550306 0.566677 0.277174 11.00000 -1.20000 AFIX 0 C01R 1 0.892356 0.542073 0.464915 11.00000 0.03438 0.06128 = 0.04411 -0.00750 0.01227 -0.00404 AFIX 23 H01H 2 0.923767 0.523071 0.446149 11.00000 -1.20000 H01L 2 0.859026 0.546534 0.427416 11.00000 -1.20000 AFIX 0 C01S 1 0.912815 0.439365 0.628571 11.00000 0.03760 0.05396 = 0.03991 -0.00783 0.00885 0.00320 C01T 1 0.686177 0.310176 0.799177 11.00000 0.05882 0.07299 = 0.06638 0.02113 0.02694 -0.00804 AFIX 137 H01M 2 0.654518 0.343029 0.796293 11.00000 -1.50000 H01O 2 0.686562 0.276459 0.836203 11.00000 -1.50000 H01P 2 0.682193 0.284116 0.756477 11.00000 -1.50000 AFIX 0 C01U 1 0.549419 0.772857 0.811653 11.00000 0.05206 0.04218 = 0.04762 -0.01280 0.00475 -0.00747 AFIX 43 H01U 2 0.584056 0.797653 0.824212 11.00000 -1.20000 AFIX 0 C01V 1 0.391772 0.888247 0.582711 11.00000 0.06956 0.04522 = 0.09519 -0.00641 0.02991 0.01548 AFIX 43 H01V 2 0.391808 0.931937 0.606284 11.00000 -1.20000 AFIX 0 C01W 1 0.939071 0.734768 0.575375 11.00000 0.03704 0.05636 = 0.04020 0.00197 0.01219 0.00184 AFIX 43 H01W 2 0.949807 0.774862 0.603731 11.00000 -1.20000 AFIX 0 C01X 1 0.771217 0.642343 0.711162 11.00000 0.03753 0.03717 = 0.04250 -0.00684 0.01519 0.00113 PART 1 C0 1 0.782932 0.401849 0.415842 10.75000 0.03038 0.04707 = 0.03433 -0.02166 0.00956 -0.00484 AFIX 23 H0A 2 0.767377 0.362521 0.438760 10.75000 -1.20000 H0B 2 0.821151 0.388333 0.410905 10.75000 -1.20000 AFIX 0 O01Z 6 0.697379 0.950356 0.533895 10.85000 0.16000 0.08471 = 0.14712 0.03458 0.01825 0.00796 AFIX 3 H01R 2 0.679939 0.960526 0.566005 10.85000 -1.50000 H01S 2 0.734009 0.960816 0.546865 10.85000 -1.50000 AFIX 0 PART 0 C020 1 0.651214 0.469646 0.329014 11.00000 0.04049 0.06970 = 0.05595 -0.01914 0.01935 -0.02262 AFIX 43 H020 2 0.660652 0.514028 0.311945 11.00000 -1.20000 AFIX 0 C021 1 0.466254 0.547763 0.266592 11.00000 0.06081 0.05803 = 0.04798 0.01399 0.01071 0.00710 AFIX 43 H021 2 0.453929 0.592446 0.247035 11.00000 -1.20000 AFIX 0 PART 2 C4 1 0.746744 0.395071 0.371966 10.25000 0.03362 0.07196 = 0.03858 -0.01074 0.02371 -0.01040 AFIX 23 H4A 2 0.755810 0.366811 0.334400 10.25000 -1.20000 H4B 2 0.752707 0.364180 0.412483 10.25000 -1.20000 AFIX 0 PART 0 C023 1 0.364929 0.816553 0.483743 11.00000 0.06834 0.07892 = 0.06164 0.00396 0.01926 0.01946 AFIX 43 H023 2 0.344679 0.810480 0.438503 11.00000 -1.20000 AFIX 0 C024 1 0.363758 0.881700 0.516485 11.00000 0.08946 0.05636 = 0.08120 0.00476 0.01344 0.02743 AFIX 43 H024 2 0.343878 0.920940 0.493313 11.00000 -1.20000 AFIX 0 C025 1 0.465938 0.726650 0.839073 11.00000 0.05031 0.05917 = 0.05624 -0.01862 0.02660 -0.01037 AFIX 43 H025 2 0.443345 0.718935 0.871347 11.00000 -1.20000 AFIX 0 C026 1 0.958028 0.428538 0.692936 11.00000 0.04419 0.07304 = 0.05865 0.01422 0.00443 0.00301 C027 1 0.516210 0.762418 0.857909 11.00000 0.06759 0.05879 = 0.05914 -0.02695 0.02825 -0.00960 AFIX 43 H027 2 0.527896 0.779828 0.902773 11.00000 -1.20000 AFIX 0 C028 1 1.042279 0.722025 0.568556 11.00000 0.03358 0.07616 = 0.06627 -0.01059 0.01289 0.00115 C029 1 0.785180 0.649930 0.429020 11.00000 0.04171 0.08258 = 0.06468 0.01004 0.00135 -0.00460 AFIX 23 H02A 2 0.757036 0.612399 0.412816 11.00000 -1.20000 H02B 2 0.814224 0.647503 0.401472 11.00000 -1.20000 AFIX 0 C02A 1 0.756732 0.722017 0.419296 11.00000 0.06459 0.10499 = 0.08479 0.03529 0.01522 0.00918 AFIX 23 H02C 2 0.728808 0.725554 0.448291 11.00000 -1.20000 H02D 2 0.785068 0.759925 0.432996 11.00000 -1.20000 AFIX 0 C02B 1 0.577232 1.025507 0.621637 11.00000 0.07813 0.10446 = 0.13740 0.02584 0.03694 0.01656 AFIX 23 H02N 2 0.567535 1.039323 0.664979 11.00000 -1.20000 H02O 2 0.564272 1.063447 0.588028 11.00000 -1.20000 AFIX 0 PART 2 C17 1 0.974080 0.670525 0.810555 10.50000 0.05851 0.09242 = 0.05064 -0.00448 0.00097 0.00619 AFIX 137 H17A 2 0.979763 0.632866 0.779204 10.50000 -1.50000 H17B 2 1.003982 0.668275 0.851431 10.50000 -1.50000 H17C 2 0.975021 0.716941 0.788813 10.50000 -1.50000 AFIX 0 PART 0 C02D 1 0.749327 0.393730 0.879683 11.00000 0.12350 0.08966 = 0.04483 0.01217 0.00021 -0.01513 AFIX 137 H02E 2 0.786959 0.414803 0.891141 11.00000 -1.50000 H02F 2 0.744456 0.360926 0.915635 11.00000 -1.50000 H02G 2 0.721011 0.431463 0.875055 11.00000 -1.50000 AFIX 0 C02E 1 0.790365 0.299168 0.817020 11.00000 0.06708 0.08309 = 0.08309 0.04033 0.01483 0.02228 AFIX 137 H02H 2 0.785724 0.273469 0.774053 11.00000 -1.50000 H02I 2 0.789545 0.265335 0.853637 11.00000 -1.50000 H02J 2 0.826444 0.324292 0.826052 11.00000 -1.50000 AFIX 0 PART 1 C10 1 0.609466 0.600096 0.449341 10.65000 0.05398 0.06113 = 0.04219 0.01348 0.00920 0.01207 AFIX 137 H10A 2 0.611034 0.631273 0.410974 10.65000 -1.50000 H10B 2 0.588506 0.623738 0.479422 10.65000 -1.50000 H10C 2 0.590601 0.555561 0.432693 10.65000 -1.50000 AFIX 0 PART 0 PART 2 C15 1 0.906386 0.715482 0.881671 10.50000 0.05851 0.09242 = 0.05064 -0.00448 0.00097 0.00619 AFIX 137 H15A 2 0.898159 0.761678 0.859361 10.50000 -1.50000 H15B 2 0.940149 0.719435 0.917783 10.50000 -1.50000 H15C 2 0.874543 0.700725 0.901025 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C8 1 0.669820 0.546261 0.551574 10.65000 0.05398 0.06113 = 0.04219 0.01348 0.00920 0.01207 AFIX 23 H8A 2 0.648081 0.572957 0.579563 10.65000 -1.20000 H8B 2 0.652678 0.498608 0.542146 10.65000 -1.20000 AFIX 0 PART 0 C02I 1 0.628977 0.888165 0.379009 10.85000 0.12400 0.11457 = 0.13053 -0.01483 0.04406 -0.02398 AFIX 23 H02S 2 0.641702 0.846233 0.407771 10.85000 -1.20000 H02T 2 0.623195 0.873299 0.331088 10.85000 -1.20000 AFIX 0 PART 2 C22 1 1.066861 0.715371 0.503896 10.50000 0.03701 0.08834 = 0.09726 -0.00316 0.01605 -0.01284 AFIX 137 H22A 2 1.107403 0.724434 0.515455 10.50000 -1.50000 H22B 2 1.048682 0.750171 0.470227 10.50000 -1.50000 H22C 2 1.059990 0.667315 0.485251 10.50000 -1.50000 AFIX 0 PART 0 C02K 1 0.727692 0.732256 0.345932 11.00000 0.07925 0.12459 = 0.07790 0.03049 -0.00190 0.02941 AFIX 137 H02K 2 0.755941 0.735245 0.318007 11.00000 -1.50000 H02L 2 0.705662 0.776267 0.341300 11.00000 -1.50000 H02M 2 0.702688 0.691879 0.331030 11.00000 -1.50000 AFIX 0 C02L 1 0.550653 0.958068 0.597958 11.00000 0.09353 0.07967 = 0.14618 0.01116 0.02352 -0.00474 AFIX 137 H02P 2 0.558810 0.946352 0.553828 11.00000 -1.50000 H02Q 2 0.509918 0.962033 0.593666 11.00000 -1.50000 H02R 2 0.565363 0.920488 0.630462 11.00000 -1.50000 AFIX 0 PART 2 C9 1 0.642288 0.587723 0.528882 10.35000 0.05398 0.06113 = 0.04219 0.01348 0.00920 0.01207 AFIX 23 H9A 2 0.661408 0.634457 0.534880 10.35000 -1.20000 H9B 2 0.623642 0.580098 0.567286 10.35000 -1.20000 AFIX 0 C16 1 0.916926 0.584670 0.863595 10.50000 0.05851 0.09242 = 0.05064 -0.00448 0.00097 0.00619 AFIX 137 H16A 2 0.880511 0.575685 0.875325 10.50000 -1.50000 H16B 2 0.946671 0.583038 0.904655 10.50000 -1.50000 H16C 2 0.924025 0.548263 0.831776 10.50000 -1.50000 AFIX 0 PART 0 O02P 6 0.669215 0.940664 0.392030 10.85000 0.12400 0.11457 = 0.13053 -0.01483 0.04406 -0.02398 AFIX 3 H02U 2 0.679795 0.944595 0.434160 10.85000 -1.50000 AFIX 0 PART 2 C21 1 1.073378 0.668650 0.622074 10.50000 0.03701 0.08834 = 0.09726 -0.00316 0.01605 -0.01284 AFIX 137 H21A 2 1.072148 0.621114 0.601974 10.50000 -1.50000 H21B 2 1.055045 0.667562 0.660756 10.50000 -1.50000 H21C 2 1.112592 0.683549 0.637307 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C20 1 1.047264 0.803703 0.561176 10.50000 0.03701 0.08834 = 0.09726 -0.00316 0.01605 -0.01284 AFIX 137 H20A 2 1.086183 0.818413 0.579105 10.50000 -1.50000 H20B 2 1.022413 0.827542 0.586467 10.50000 -1.50000 H20C 2 1.036346 0.816773 0.513292 10.50000 -1.50000 AFIX 0 PART 0 C02S 1 0.574196 0.915765 0.393484 10.85000 0.12400 0.11457 = 0.13053 -0.01483 0.04406 -0.02398 AFIX 137 H02V 2 0.558768 0.952414 0.360283 10.85000 -1.50000 H02W 2 0.581110 0.936207 0.439056 10.85000 -1.50000 H02X 2 0.547313 0.876509 0.390467 10.85000 -1.50000 AFIX 0 O1 6 0.806232 0.978402 0.568019 10.45000 0.14090 0.10217 = 0.12390 -0.00841 0.05742 0.02036 AFIX 3 H1 2 0.803872 1.022592 0.572899 10.45000 -1.50000 AFIX 0 C0AA 1 0.847203 0.968636 0.532475 10.45000 0.14090 0.10217 = 0.12390 -0.00841 0.05742 0.02036 AFIX 23 H0AA 2 0.838457 1.000516 0.492689 10.45000 -1.20000 H0AB 2 0.843406 0.919339 0.514942 10.45000 -1.20000 AFIX 0 C11 1 0.910935 0.980093 0.566248 10.45000 0.14090 0.10217 = 0.12390 -0.00841 0.05742 0.02036 AFIX 137 H11A 2 0.927154 1.015463 0.540369 10.45000 -1.50000 H11B 2 0.931171 0.934998 0.566676 10.45000 -1.50000 H11C 2 0.914206 0.996959 0.612752 10.45000 -1.50000 AFIX 0 C1AA 1 0.815757 1.180271 0.582821 10.40000 0.08378 0.06064 = 0.15624 -0.03197 0.07973 -0.01609 AFIX 23 H1AD 2 0.787347 1.218543 0.572100 10.40000 -1.20000 H1AE 2 0.835343 1.176378 0.544803 10.40000 -1.20000 AFIX 0 O3 6 0.788253 1.113188 0.591429 10.40000 0.08378 0.06064 = 0.15624 -0.03197 0.07973 -0.01609 AFIX 3 H3 2 0.764573 1.120948 0.615289 10.40000 -1.50000 AFIX 0 C3 1 0.857326 1.198080 0.646809 10.40000 0.08378 0.06064 = 0.15624 -0.03197 0.07973 -0.01609 AFIX 137 H3A 2 0.893650 1.209807 0.636029 10.40000 -1.50000 H3B 2 0.861785 1.157113 0.677417 10.40000 -1.50000 H3C 2 0.843660 1.238937 0.668724 10.40000 -1.50000 AFIX 0 PART 2 C5 1 0.786789 0.457252 0.386162 10.25000 0.04547 0.07756 = 0.06390 -0.00252 -0.00242 -0.00654 AFIX 23 H5A 2 0.824903 0.444730 0.380100 10.25000 -1.20000 H5B 2 0.772706 0.499185 0.358062 10.25000 -1.20000 AFIX 0 PART 0 PART 1 C7 1 0.745598 0.415697 0.346954 10.75000 0.03362 0.07196 = 0.03858 -0.01074 0.02371 -0.01040 AFIX 23 H7A 2 0.755213 0.462131 0.329328 10.75000 -1.20000 H7B 2 0.751355 0.378180 0.314776 10.75000 -1.20000 AFIX 0 PART 0 PART 2 C12 1 0.683292 0.531372 0.527344 10.35000 0.05398 0.06113 = 0.04219 0.01348 0.00920 0.01207 AFIX 23 H12A 2 0.665270 0.484173 0.527198 10.35000 -1.20000 H12B 2 0.698870 0.535556 0.486115 10.35000 -1.20000 AFIX 0 PART 0 PART 1 C13 1 0.668514 0.584223 0.487823 10.65000 0.05398 0.06113 = 0.04219 0.01348 0.00920 0.01207 AFIX 23 H13A 2 0.687912 0.555163 0.458951 10.65000 -1.20000 H13B 2 0.689388 0.629489 0.497732 10.65000 -1.20000 AFIX 0 PART 0 PART 2 C14 1 0.598848 0.586631 0.462600 10.35000 0.05398 0.06113 = 0.04219 0.01348 0.00920 0.01207 AFIX 137 H14A 2 0.616576 0.601246 0.425570 10.35000 -1.50000 H14B 2 0.568244 0.619522 0.465541 10.35000 -1.50000 H14C 2 0.583751 0.538421 0.454003 10.35000 -1.50000 AFIX 0 PART 0 PART 1 C18 1 0.912608 0.738557 0.858818 10.50000 0.05851 0.09242 = 0.05064 -0.00448 0.00097 0.00619 AFIX 137 H18A 2 0.915681 0.773385 0.823756 10.50000 -1.50000 H18B 2 0.943371 0.745749 0.898175 10.50000 -1.50000 H18C 2 0.876543 0.744683 0.872293 10.50000 -1.50000 AFIX 0 C19 1 0.903940 0.609723 0.885040 10.50000 0.05851 0.09242 = 0.05064 -0.00448 0.00097 0.00619 AFIX 137 H19A 2 0.869894 0.625484 0.899330 10.50000 -1.50000 H19B 2 0.935726 0.610257 0.923950 10.50000 -1.50000 H19C 2 0.898385 0.561335 0.866882 10.50000 -1.50000 AFIX 0 C1A 1 0.976216 0.650804 0.817905 10.50000 0.05851 0.09242 = 0.05064 -0.00448 0.00097 0.00619 AFIX 137 H1AA 2 0.979264 0.604526 0.796715 10.50000 -1.50000 H1AB 2 1.003269 0.653186 0.861267 10.50000 -1.50000 H1AC 2 0.984267 0.688710 0.788103 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C1B 1 1.050155 0.799396 0.593107 10.50000 0.03701 0.08834 = 0.09726 -0.00316 0.01605 -0.01284 AFIX 137 H1BA 2 1.088227 0.815273 0.591725 10.50000 -1.50000 H1BB 2 1.044599 0.802489 0.639598 10.50000 -1.50000 H1BC 2 1.022663 0.829776 0.563659 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C1C 1 1.067932 0.702223 0.642736 10.50000 0.03701 0.08834 = 0.09726 -0.00316 0.01605 -0.01284 AFIX 137 H1CA 2 1.064400 0.650870 0.648912 10.50000 -1.50000 H1CB 2 1.047945 0.727652 0.672773 10.50000 -1.50000 H1CC 2 1.107735 0.715577 0.653609 10.50000 -1.50000 AFIX 0 C1D 1 1.079944 0.695341 0.521819 10.50000 0.03701 0.08834 = 0.09726 -0.00316 0.01605 -0.01284 AFIX 137 H1DA 2 1.059032 0.696896 0.474777 10.50000 -1.50000 H1DB 2 1.091593 0.646329 0.533886 10.50000 -1.50000 H1DC 2 1.113259 0.725757 0.526949 10.50000 -1.50000 AFIX 0 C6 1 1.009333 0.478131 0.697428 10.60000 0.07731 0.09874 = 0.06588 0.00621 -0.02818 0.01062 AFIX 137 H6A 2 1.035138 0.457644 0.671422 10.60000 -1.50000 H6B 2 1.028746 0.483299 0.744832 10.60000 -1.50000 H6C 2 0.996633 0.524882 0.678878 10.60000 -1.50000 AFIX 0 C1E 1 0.931795 0.449520 0.755978 10.60000 0.07731 0.09874 = 0.06588 0.00621 -0.02818 0.01062 AFIX 137 H1EA 2 0.921145 0.499852 0.752855 10.60000 -1.50000 H1EB 2 0.959645 0.441296 0.797942 10.60000 -1.50000 H1EC 2 0.898452 0.420324 0.755929 10.60000 -1.50000 AFIX 0 C6A 1 0.973077 0.349994 0.703790 10.60000 0.07731 0.09874 = 0.06588 0.00621 -0.02818 0.01062 AFIX 137 H6AA 2 0.939351 0.322920 0.706986 10.60000 -1.50000 H6AB 2 1.001460 0.344335 0.745738 10.60000 -1.50000 H6AC 2 0.988081 0.332307 0.665615 10.60000 -1.50000 AFIX 0 PART 0 PART 2 C25 1 0.941732 0.388543 0.751991 10.40000 0.07731 0.09874 = 0.06588 0.00621 -0.02818 0.01062 AFIX 137 H25A 2 0.916655 0.418287 0.772268 10.40000 -1.50000 H25B 2 0.975679 0.377525 0.786099 10.40000 -1.50000 H25C 2 0.922451 0.344262 0.735344 10.40000 -1.50000 AFIX 0 C24 1 1.000389 0.376507 0.668518 10.40000 0.07731 0.09874 = 0.06588 0.00621 -0.02818 0.01062 AFIX 137 H24A 2 0.979698 0.336112 0.644689 10.40000 -1.50000 H24B 2 1.027937 0.359207 0.707765 10.40000 -1.50000 H24C 2 1.019882 0.401834 0.637911 10.40000 -1.50000 AFIX 0 C23 1 0.989892 0.499223 0.709965 10.40000 0.07731 0.09874 = 0.06588 0.00621 -0.02818 0.01062 AFIX 137 H23A 2 1.014253 0.507356 0.677868 10.40000 -1.50000 H23B 2 1.012834 0.496952 0.755993 10.40000 -1.50000 H23C 2 0.962854 0.538314 0.706864 10.40000 -1.50000 AFIX 0 HKLF 4 REM v860de_a.res in P2(1)/c REM R1 = 0.0625 for 8695 Fo > 4sig(Fo) and 0.1408 for all 15966 data REM 965 parameters refined using 61 restraints END WGHT 0.0937 0.0000 REM Highest difference peak 1.601, deepest hole -1.441, 1-sigma level 0.121 Q1 1 0.4574 0.7005 0.5868 11.00000 0.05 1.60 Q2 1 0.4649 0.6824 0.6748 11.00000 0.05 1.37 Q3 1 0.6787 0.5561 0.2959 11.00000 0.05 1.08 Q4 1 0.4564 0.7533 0.6403 11.00000 0.05 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-0.2899 23 3 2 -1.6463 0.0279 23 3 3 -2.2199 -0.2422 23 3 4 -3.2979 -0.0460 23 3 5 1.8848 0.0450 23 3 6 0.3559 0.1061 23 3 7 -3.0177 -0.1534 23 3 8 3.0246 -0.2309 23 3 9 1.3959 0.1266 23 4 0 -0.9121 -0.0100 23 4 1 -0.6852 -0.2182 23 4 2 -3.4380 0.2336 23 4 3 -0.2594 0.0760 23 4 4 3.5321 -0.1820 23 4 5 4.1019 -0.0299 23 4 6 0.3576 0.1285 23 4 7 -1.8059 0.4783 23 4 8 0.6919 -0.1891 23 4 9 5.1673 -0.3693 23 5 0 0.0545 -0.0027 23 5 1 -0.3059 0.2416 23 5 2 2.2423 -0.0581 23 5 3 1.4606 -0.0185 23 5 4 0.2076 -0.0717 23 5 5 -0.6550 0.2841 23 5 6 -1.6968 -0.2358 23 5 7 0.0702 -0.3807 23 5 8 -1.2661 -0.0566 23 5 9 -1.2988 0.2844 23 6 0 2.2706 -0.2088 23 6 1 -3.7712 -0.0949 23 6 2 -3.5152 -0.1112 23 6 3 0.7527 0.2759 23 6 4 0.0120 0.2818 23 6 5 -2.0899 0.0753 23 6 6 0.8538 -0.0528 23 6 7 1.6001 0.3430 23 6 8 -2.5654 0.1372 23 7 0 -3.4183 -0.2659 23 7 1 -3.1359 -0.1371 23 7 2 2.4573 0.0365 23 7 3 3.0095 -0.2094 23 7 4 -0.7831 -0.1499 23 7 5 -0.0393 -0.1024 23 7 6 2.2629 -0.5464 23 7 7 1.3327 -0.3971 23 7 8 -4.4128 0.3374 23 8 0 3.8130 -0.2155 23 8 1 0.0483 -0.0589 23 8 2 -0.8647 0.6298 23 8 3 0.8267 0.4214 23 8 4 -2.6285 0.0107 23 8 5 2.5998 -0.0682 23 8 6 1.4291 -0.1376 23 8 7 -1.0542 0.4810 23 9 0 -0.4873 -0.2742 23 9 1 -2.3163 0.1952 23 9 2 -1.4705 0.0804 23 9 3 3.2043 -0.2011 23 9 4 -1.0549 -0.2539 23 9 5 2.0940 -0.1281 23 9 6 -1.3147 -0.3091 23 10 0 -1.6893 -0.2079 23 10 1 -0.1336 0.6900 23 10 2 0.5302 0.4527 23 10 3 -2.2777 -0.3780 23 10 4 -4.2845 -0.3250 23 10 5 5.0716 0.1171 23 11 0 -1.2295 -0.0204 23 11 1 -2.1349 0.4810 23 11 2 2.9753 -0.2725 23 11 3 2.4392 -0.5042 23 11 4 1.3709 0.0320 23 12 0 0.0945 0.3752 23 12 1 -1.1002 0.5176 23 12 2 1.3503 -0.1915 23 13 0 -3.6936 0.3375 24 0 0 -3.5159 0.3559 24 0 2 3.5287 0.4495 24 0 4 -5.4747 -0.1518 24 0 6 3.4086 0.2821 24 0 8 3.9744 -0.1467 24 1 0 1.1229 0.3435 24 1 1 1.4085 -0.0849 24 1 2 -2.6182 -0.0958 24 1 3 1.0462 -0.0701 24 1 4 1.6777 0.1106 24 1 5 0.4746 -0.0605 24 1 6 -2.5159 0.3251 24 1 7 -1.9796 0.1084 24 1 8 -0.1078 -0.6698 24 2 0 -2.4611 -0.1376 24 2 1 2.5387 0.0096 24 2 2 -0.0526 -0.1131 24 2 3 -4.2962 -0.1033 24 2 4 -1.3405 -0.2628 24 2 5 4.5010 0.0616 24 2 6 -1.7344 0.0234 24 2 7 -1.2506 -0.0056 24 2 8 1.5008 0.2209 24 3 0 0.7194 -0.2075 24 3 1 0.1045 0.5346 24 3 2 -3.0136 -0.0059 24 3 3 0.7475 -0.0478 24 3 4 4.3775 -0.2967 24 3 5 1.9430 0.2860 24 3 6 -2.9492 0.3804 24 3 7 1.6503 -0.4338 24 3 8 3.5012 -0.5306 24 4 0 -1.3469 -0.2120 24 4 1 1.4528 -0.0043 24 4 2 -0.3044 -0.0242 24 4 3 -1.2264 0.3031 24 4 4 2.0219 0.0731 24 4 5 0.5326 0.1025 24 4 6 -3.8041 0.0732 24 4 7 -1.3768 0.1670 24 4 8 -2.8541 0.3630 24 5 0 -3.6217 -0.0480 24 5 1 -2.4580 -0.0328 24 5 2 0.6851 -0.0380 24 5 3 1.2481 -0.2139 24 5 4 -1.6645 -0.3899 24 5 5 -0.3652 0.0907 24 5 6 -0.7771 -0.0818 24 5 7 1.7363 -0.5106 24 6 0 -2.3128 -0.0782 24 6 1 2.2150 -0.1918 24 6 2 -0.9796 0.0928 24 6 3 0.6936 0.3988 24 6 4 -0.3835 0.2524 24 6 5 2.7644 0.1566 24 6 6 2.4044 -0.4206 24 6 7 0.1165 0.3355 24 7 0 -1.9954 -0.2295 24 7 1 0.1550 0.0590 24 7 2 2.1499 0.4010 24 7 3 3.1867 0.0293 24 7 4 -1.7733 -0.6330 24 7 5 -0.3044 -0.0210 24 7 6 -1.2176 -0.1288 24 8 0 -2.0960 -0.0658 24 8 1 -1.2753 0.3148 24 8 2 -2.4872 0.3322 24 8 3 -1.4335 0.1368 24 8 4 -1.6369 -0.1659 24 8 5 1.7690 -0.0429 24 9 0 0.2076 -0.1467 24 9 1 -0.9142 0.4409 24 9 2 0.3147 -0.1829 24 9 3 1.8442 -0.7549 24 9 4 3.2924 -0.2480 24 10 0 -1.7112 0.6169 24 10 1 -0.6131 0.5885 24 10 2 3.0814 0.0990 24 10 3 0.1313 -0.2622 24 11 0 -0.0169 0.4038 24 11 1 -0.9848 0.1554 24 11 2 -1.3170 -0.7709 25 0 0 -3.9005 0.0024 25 0 2 0.0497 -0.2174 25 0 4 -4.0470 -0.1723 25 0 6 1.2282 0.3196 25 1 0 -0.9726 0.2589 25 1 1 3.8872 0.4927 25 1 2 -1.8497 -0.3529 25 1 3 -0.2872 -0.0758 25 1 4 4.8776 0.1769 25 1 5 1.6222 0.0106 25 1 6 -2.5929 -0.3649 25 1 7 -0.2344 -0.1157 25 2 0 -0.6186 -0.0751 25 2 1 -0.0878 -0.0290 25 2 2 0.1353 -0.2398 25 2 3 -1.3193 -0.0879 25 2 4 -0.7137 0.0473 25 2 5 -0.1746 0.5106 25 2 6 -0.1150 0.1889 25 2 7 1.8704 -0.2744 25 3 0 -2.3898 0.0764 25 3 1 -0.3220 0.2952 25 3 2 -2.2963 0.1434 25 3 3 1.2784 -0.1472 25 3 4 4.3109 -0.2544 25 3 5 -1.3011 0.1001 25 3 6 -5.8607 0.2207 25 3 7 -0.6136 -0.3414 25 4 0 -2.0359 0.1323 25 4 1 1.0979 -0.0925 25 4 2 1.0225 -0.2984 25 4 3 -0.7661 0.0238 25 4 4 -0.0335 0.2116 25 4 5 0.9265 0.2149 25 4 6 -0.3716 -0.3052 25 5 0 -0.3487 -0.1843 25 5 1 0.2573 -0.0784 25 5 2 0.4436 0.1091 25 5 3 0.6544 0.1209 25 5 4 1.1209 -0.3766 25 5 5 0.8711 -0.0886 25 5 6 -1.3002 0.2626 25 6 0 -3.4552 0.1116 25 6 1 3.3468 0.3957 25 6 2 1.1528 0.2966 25 6 3 -2.9009 0.2567 25 6 4 -0.3120 0.1292 25 6 5 0.3576 0.1273 25 7 0 -0.5018 -0.3135 25 7 1 -1.0350 -0.0882 25 7 2 -1.4007 -0.0072 25 7 3 0.2122 -0.2728 25 7 4 1.1329 -0.8128 25 8 0 -3.8579 0.4118 25 8 1 1.2374 0.6849 25 8 2 0.3964 -0.0157 25 8 3 2.8576 -0.0557 25 8 4 -0.0288 0.1566 25 9 0 -0.1564 0.3218 25 9 1 2.4198 0.3652 25 9 2 -1.0323 -0.4798 25 10 0 -5.3741 0.8235 25 10 1 -1.7458 -0.1612 26 0 0 -0.4579 0.2016 26 0 2 0.8573 -0.3588 26 0 4 1.0010 0.1989 26 1 0 0.1498 0.0954 26 1 1 2.2745 0.1274 26 1 2 0.4084 -0.0126 26 1 3 -2.3288 -0.3028 26 1 4 0.7732 0.3241 26 1 5 0.2800 0.0354 26 2 0 -0.1290 0.1878 26 2 1 -3.6209 -0.2191 26 2 2 -0.4077 -0.2371 26 2 3 1.6393 -0.0384 26 2 4 -1.1641 0.4154 26 2 5 -0.8663 0.3376 26 3 0 -1.8599 0.0294 26 3 1 1.4490 -0.0443 26 3 2 2.4097 -0.1601 26 3 3 1.8386 -0.0844 26 3 4 2.0756 -0.0318 26 3 5 0.1236 -0.4678 26 4 0 0.8830 0.1870 26 4 1 0.1015 0.3147 26 4 2 -0.4811 -0.2209 26 4 3 -0.9495 0.1196 26 4 4 -1.4024 0.4982 26 5 0 -0.6840 -0.1219 26 5 1 1.9693 -0.0296 26 5 2 -2.6167 -0.1168 26 5 3 -0.1174 0.2143 26 5 4 1.5066 -0.4491 26 6 0 -3.4449 -0.0618 26 6 1 2.2867 0.5707 26 6 2 -0.2601 0.0098 26 6 3 1.0780 -0.1059 26 7 0 2.6653 0.1572 26 7 1 2.2597 0.1637 26 7 2 -2.5417 -0.3099 26 8 0 -5.5376 0.6925 26 8 1 -1.0321 0.3830 27 0 0 2.7559 0.0951 27 0 2 -0.2320 -0.1346 27 1 0 -1.6467 -0.4436 27 1 1 -0.3579 -0.1223 27 1 2 0.9122 0.2091 27 1 3 -0.6165 -0.0785 27 2 0 1.7012 -0.1172 27 2 1 0.8218 -0.0973 27 2 2 0.3185 -0.3493 27 2 3 2.1944 0.3784 27 3 0 -1.6686 0.1138 27 3 1 1.1402 -0.0632 27 3 2 1.2529 -0.3302 27 3 3 -0.1901 0.2862 27 4 0 0.3371 -0.1408 27 4 1 -1.5672 0.2326 27 4 2 -2.6659 -0.0883 27 5 0 2.4732 0.0592 27 5 1 2.9891 -0.1027 27 6 0 -0.7613 0.3651 27 6 1 -4.4286 0.5463 28 0 0 2.0438 -0.6080 28 1 0 0.4115 -0.4084 28 1 1 -0.4392 -0.3515 28 2 0 1.3073 0.1255 28 3 0 0.6170 -0.1754 0 0 0 0.0 0.0 ; _shelx_fab_checksum 39419 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_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 0.46357(2) 0.67503(2) 0.62923(2) 0.03653(13) Uani 1 1 d . . . . . Cl02 Cl 0.70407(15) 1.15132(19) 0.68282(15) 0.0972(10) Uani 1 1 d . . . . . O003 O 0.7277(2) 0.5394(3) 0.5874(3) 0.0445(14) Uani 1 1 d D . . . . O004 O 0.7852(2) 0.4678(3) 0.4559(3) 0.0464(15) Uani 1 1 d D . . . . O005 O 0.7304(2) 0.7054(3) 0.6109(3) 0.0395(14) Uani 1 1 d . . . . . N2 N 0.6072(3) 0.3793(4) 0.3615(3) 0.0378(17) Uani 1 1 d . . . . . N3 N 0.4224(3) 0.7668(4) 0.5829(4) 0.0436(18) Uani 1 1 d . . . . . O008 O 0.8117(2) 0.6364(3) 0.5008(3) 0.0474(15) Uani 1 1 d . . . . . N009 N 0.5690(3) 0.7302(4) 0.5871(3) 0.0395(17) Uani 1 1 d . . . . . N1 N 0.5384(3) 0.7229(3) 0.6325(3) 0.0382(16) Uani 1 1 d . . . . . N00B N 0.6142(3) 0.7661(3) 0.6187(4) 0.0393(17) Uani 1 1 d . . . . . N4 N 0.4434(3) 0.6489(4) 0.5243(3) 0.0370(17) Uani 1 1 d . . . . . N00D N 0.6862(3) 0.4159(5) 0.3538(4) 0.050(2) Uani 1 1 d D . . . . N00E N 0.6601(3) 0.3603(4) 0.3745(3) 0.0469(19) Uani 1 1 d . . . . . C00F C 0.5628(3) 0.7531(4) 0.6924(4) 0.036(2) Uani 1 1 d . . . . . C00G C 0.8313(4) 0.7127(4) 0.6553(4) 0.041(2) Uani 1 1 d . . . . . C2 C 0.5023(3) 0.4170(4) 0.3296(4) 0.036(2) Uani 1 1 d . . . . . C00I C 0.7149(3) 0.7783(4) 0.6164(5) 0.046(2) Uani 1 1 d . . . . . H00A H 0.7404 0.8091 0.5967 0.055 Uiso 1 1 calc R . . . . H00B H 0.7193 0.7910 0.6647 0.055 Uiso 1 1 calc R . . . . O00J O 0.6938(3) 0.9181(4) 0.7285(4) 0.087(2) Uani 1 1 d . . . A 2 H00G H 0.6719 0.9389 0.6944 0.130 Uiso 1 1 d R . . A 2 H00H H 0.7287 0.9244 0.7260 0.130 Uiso 1 1 d R . . A 2 C1 C 0.4796(3) 0.7101(4) 0.7248(4) 0.043(2) Uani 1 1 d . . . . . C00L C 0.7782(3) 0.6869(4) 0.6592(4) 0.037(2) Uani 1 1 d . . . . . C00M C 0.7303(3) 0.4940(5) 0.6414(4) 0.039(2) Uani 1 1 d . . . . . C00N C 0.6547(3) 0.7913(5) 0.5798(5) 0.046(2) Uani 1 1 d . . . . . H00C H 0.6490 0.8429 0.5711 0.056 Uiso 1 1 calc R . . . . H00D H 0.6477 0.7667 0.5355 0.056 Uiso 1 1 calc R . . . . C00O C 0.7246(3) 0.5226(4) 0.7028(4) 0.040(2) Uani 1 1 d . . . . . C00P C 0.8833(3) 0.7139(5) 0.5600(4) 0.044(2) Uani 1 1 d . . . . . C00Q C 0.3963(4) 0.7600(5) 0.5182(4) 0.042(2) Uani 1 1 d . . . . . C00R C 0.8405(4) 0.7523(5) 0.5924(4) 0.050(2) Uani 1 1 d . . . . . H00E H 0.8044 0.7560 0.5592 0.059 Uiso 1 1 calc R . . . . H00F H 0.8540 0.8011 0.6052 0.059 Uiso 1 1 calc R . . . . C00S C 0.4059(3) 0.6939(4) 0.4861(4) 0.037(2) Uani 1 1 d . . . . . C00T C 0.4591(3) 0.5921(4) 0.4955(4) 0.041(2) Uani 1 1 d . . . . . H00T H 0.4860 0.5615 0.5225 0.049 Uiso 1 1 calc R . . . . C00U C 0.7450(3) 0.3787(5) 0.6908(4) 0.041(2) Uani 1 1 d . . . . . H00U H 0.7512 0.3293 0.6863 0.049 Uiso 1 1 calc R . . . . C00V C 0.7391(3) 0.4047(5) 0.7533(4) 0.040(2) Uani 1 1 d . . . . . C00W C 0.4391(4) 0.5737(5) 0.4285(4) 0.044(2) Uani 1 1 d . . . . . H00W H 0.4532 0.5333 0.4093 0.053 Uiso 1 1 calc R . . . . C00X C 0.4277(4) 0.4980(5) 0.2764(4) 0.048(2) Uani 1 1 d . . . . . H00X H 0.3887 0.5074 0.2618 0.057 Uiso 1 1 calc R . . . . C00Y C 0.9079(3) 0.6137(5) 0.4956(4) 0.039(2) Uani 1 1 d . . . . . C00Z C 0.7419(3) 0.4225(5) 0.6345(4) 0.041(2) Uani 1 1 d . . . . . C010 C 0.3819(3) 0.6769(5) 0.4187(4) 0.044(2) Uani 1 1 d . . . . . H010 H 0.3544 0.7074 0.3928 0.053 Uiso 1 1 calc R . . . . C011 C 0.7295(3) 0.4760(5) 0.7581(4) 0.040(2) Uani 1 1 d . . . . . H011 H 0.7261 0.4948 0.8006 0.048 Uiso 1 1 calc R . . . . O012 O 0.6385(4) 1.0153(5) 0.6309(4) 0.113(3) Uani 1 1 d . . . . . H012 H 0.6534 1.0523 0.6499 0.170 Uiso 1 1 d R . . . . C013 C 0.8175(4) 0.6320(5) 0.7638(4) 0.047(2) Uani 1 1 d . . . . . H013 H 0.8135 0.6018 0.8001 0.056 Uiso 1 1 calc R . . . . C014 C 0.8278(3) 0.4598(5) 0.5141(4) 0.040(2) Uani 1 1 d . . . . . C015 C 0.9208(3) 0.4809(5) 0.5748(4) 0.043(2) Uani 1 1 d . . . . . H015 H 0.9563 0.5030 0.5777 0.051 Uiso 1 1 calc R . . . . C016 C 0.5320(3) 0.7471(4) 0.7471(4) 0.041(2) Uani 1 1 d . . . . . C017 C 0.9631(3) 0.6363(5) 0.5119(4) 0.044(2) Uani 1 1 d . . . . . H017 H 0.9907 0.6087 0.4967 0.052 Uiso 1 1 calc R . . . . C018 C 0.8689(3) 0.6632(5) 0.7659(4) 0.044(2) Uani 1 1 d . . . . . C019 C 0.7169(3) 0.6022(4) 0.7112(4) 0.044(2) Uani 1 1 d . . . . . H01A H 0.7050 0.6112 0.7543 0.053 Uiso 1 1 calc R . . . . H01B H 0.6870 0.6198 0.6739 0.053 Uiso 1 1 calc R . . . . C01A C 0.7573(3) 0.3959(5) 0.5700(4) 0.044(2) Uani 1 1 d . . . . . H01C H 0.7558 0.3433 0.5686 0.053 Uiso 1 1 calc R . . . . H01D H 0.7301 0.4144 0.5302 0.053 Uiso 1 1 calc R . . . . C01B C 0.4201(4) 0.8290(5) 0.6143(5) 0.052(2) Uani 1 1 d . . . . . H01E H 0.4387 0.8329 0.6604 0.063 Uiso 1 1 calc R . . . . C01C C 0.8796(3) 0.4917(4) 0.5173(4) 0.038(2) Uani 1 1 d . . . . . C01D C 0.3980(4) 0.6163(5) 0.3903(4) 0.044(2) Uani 1 1 d . . . . . H01F H 0.3811 0.6037 0.3451 0.052 Uiso 1 1 calc R . . . . C01E C 0.8158(3) 0.4209(4) 0.5677(4) 0.038(2) Uani 1 1 d . . . . . C01F C 0.5980(4) 0.4456(5) 0.3340(4) 0.040(2) Uani 1 1 d . . . . . C01G C 0.6128(4) 0.7818(5) 0.6846(4) 0.047(2) Uani 1 1 d . . . . . H01G H 0.6400 0.8067 0.7171 0.057 Uiso 1 1 calc R . . . . C01H C 0.5406(3) 0.4686(5) 0.3157(4) 0.042(2) Uani 1 1 d . . . . . C01I C 0.8756(4) 0.7017(5) 0.7095(4) 0.045(2) Uani 1 1 d . . . . . H01I H 0.9114 0.7208 0.7082 0.055 Uiso 1 1 calc R . . . . C01J C 0.4481(4) 0.7020(4) 0.7740(4) 0.045(2) Uani 1 1 d . . . . . H01J H 0.4128 0.6785 0.7623 0.054 Uiso 1 1 calc R . . . . C01K C 0.8595(4) 0.4109(4) 0.6235(4) 0.044(2) Uani 1 1 d . . . . . H01K H 0.8524 0.3832 0.6601 0.052 Uiso 1 1 calc R . . . . C01L C 0.8676(3) 0.6554(5) 0.5179(4) 0.042(2) Uani 1 1 d . . . . . C01M C 0.7424(4) 0.3531(5) 0.8128(5) 0.054(3) Uani 1 1 d . . . . . C01N C 0.4455(3) 0.4340(4) 0.3074(4) 0.037(2) Uani 1 1 d . . . . . H01N H 0.4181 0.4003 0.3139 0.044 Uiso 1 1 calc R . . . . C01O C 0.9804(3) 0.6974(5) 0.5495(5) 0.047(2) Uani 1 1 d . . . . . C01P C 0.9162(4) 0.6602(5) 0.8299(5) 0.061(3) Uani 1 1 d D . . . . C01Q C 0.5234(4) 0.5330(5) 0.2853(4) 0.053(2) Uani 1 1 d . . . . . H01Q H 0.5503 0.5667 0.2772 0.064 Uiso 1 1 calc R . . . . C01R C 0.8924(4) 0.5421(5) 0.4649(4) 0.046(2) Uani 1 1 d . . . . . H01H H 0.9238 0.5231 0.4461 0.055 Uiso 1 1 calc R . . . . H01L H 0.8590 0.5465 0.4274 0.055 Uiso 1 1 calc R . . . . C01S C 0.9128(4) 0.4394(5) 0.6286(4) 0.044(2) Uani 1 1 d . . . . . C01T C 0.6862(4) 0.3102(5) 0.7992(5) 0.064(3) Uani 1 1 d . . . . . H01M H 0.6545 0.3430 0.7963 0.096 Uiso 1 1 calc GR . . . . H01O H 0.6866 0.2765 0.8362 0.096 Uiso 1 1 calc GR . . . . H01P H 0.6822 0.2841 0.7565 0.096 Uiso 1 1 calc GR . . . . C01U C 0.5494(4) 0.7729(5) 0.8117(4) 0.048(2) Uani 1 1 d . . . . . H01U H 0.5841 0.7977 0.8242 0.058 Uiso 1 1 calc R . . . . C01V C 0.3918(5) 0.8882(5) 0.5827(6) 0.068(3) Uani 1 1 d . . . . . H01V H 0.3918 0.9319 0.6063 0.082 Uiso 1 1 calc R . . . . C01W C 0.9391(3) 0.7348(5) 0.5754(4) 0.044(2) Uani 1 1 d . . . . . H01W H 0.9498 0.7749 0.6037 0.053 Uiso 1 1 calc R . . . . C01X C 0.7712(3) 0.6423(4) 0.7112(4) 0.038(2) Uani 1 1 d . . . . . C0 C 0.7829(5) 0.4018(6) 0.4158(5) 0.037(3) Uani 0.75 1 d D . P B 1 H0A H 0.7674 0.3625 0.4388 0.044 Uiso 0.75 1 calc R . P B 1 H0B H 0.8212 0.3883 0.4109 0.044 Uiso 0.75 1 calc R . P B 1 O01Z O 0.6974(5) 0.9504(5) 0.5339(6) 0.133(4) Uani 0.85 1 d . . P C 1 H01R H 0.6799 0.9605 0.5660 0.199 Uiso 0.85 1 d R . P C 1 H01S H 0.7340 0.9608 0.5469 0.199 Uiso 0.85 1 d R . P C 1 C020 C 0.6512(4) 0.4696(6) 0.3290(4) 0.054(3) Uani 1 1 d . . . . . H020 H 0.6607 0.5140 0.3119 0.065 Uiso 1 1 calc R . . . . C021 C 0.4663(4) 0.5478(5) 0.2666(4) 0.056(3) Uani 1 1 d . . . . . H021 H 0.4539 0.5924 0.2470 0.067 Uiso 1 1 calc R . . . . C4 C 0.7467(8) 0.395(2) 0.372(2) 0.046(4) Uani 0.25 1 d D . P B 2 H4A H 0.7558 0.3668 0.3344 0.055 Uiso 0.25 1 calc R . P B 2 H4B H 0.7527 0.3642 0.4125 0.055 Uiso 0.25 1 calc R . P B 2 C023 C 0.3649(4) 0.8166(6) 0.4837(5) 0.069(3) Uani 1 1 d . . . . . H023 H 0.3447 0.8105 0.4385 0.083 Uiso 1 1 calc R . . . . C024 C 0.3638(5) 0.8817(6) 0.5165(6) 0.076(3) Uani 1 1 d . . . . . H024 H 0.3439 0.9209 0.4933 0.092 Uiso 1 1 calc R . . . . C025 C 0.4659(4) 0.7266(5) 0.8391(5) 0.053(3) Uani 1 1 d . . . . . H025 H 0.4433 0.7189 0.8713 0.064 Uiso 1 1 calc R . . . . C026 C 0.9580(4) 0.4285(5) 0.6929(5) 0.060(3) Uani 1 1 d D . . . . C027 C 0.5162(4) 0.7624(5) 0.8579(5) 0.060(3) Uani 1 1 d . . . . . H027 H 0.5279 0.7798 0.9028 0.072 Uiso 1 1 calc R . . . . C028 C 1.0423(4) 0.7220(5) 0.5686(4) 0.058(3) Uani 1 1 d D . . . . C029 C 0.7852(4) 0.6499(6) 0.4290(5) 0.064(3) Uani 1 1 d . . . . . H02A H 0.7570 0.6124 0.4128 0.077 Uiso 1 1 calc R . . . . H02B H 0.8142 0.6475 0.4015 0.077 Uiso 1 1 calc R . . . . C02A C 0.7567(5) 0.7220(7) 0.4193(6) 0.085(4) Uani 1 1 d . . . . . H02C H 0.7288 0.7256 0.4483 0.102 Uiso 1 1 calc R . . . . H02D H 0.7851 0.7599 0.4330 0.102 Uiso 1 1 calc R . . . . C02B C 0.5772(5) 1.0255(8) 0.6216(7) 0.105(4) Uani 1 1 d . . . . . H02N H 0.5675 1.0393 0.6650 0.125 Uiso 1 1 calc R . . . . H02O H 0.5643 1.0634 0.5880 0.125 Uiso 1 1 calc R . . . . C17 C 0.9741(8) 0.6705(14) 0.8106(17) 0.069(3) Uani 0.5 1 d D . P D 2 H17A H 0.9798 0.6329 0.7792 0.103 Uiso 0.5 1 calc GR . P D 2 H17B H 1.0040 0.6683 0.8514 0.103 Uiso 0.5 1 calc GR . P D 2 H17C H 0.9750 0.7169 0.7888 0.103 Uiso 0.5 1 calc GR . P D 2 C02D C 0.7493(5) 0.3937(6) 0.8797(5) 0.089(4) Uani 1 1 d . . . . . H02E H 0.7870 0.4148 0.8911 0.133 Uiso 1 1 calc GR . . . . H02F H 0.7445 0.3609 0.9156 0.133 Uiso 1 1 calc GR . . . . H02G H 0.7210 0.4315 0.8751 0.133 Uiso 1 1 calc GR . . . . C02E C 0.7904(4) 0.2992(6) 0.8170(6) 0.078(3) Uani 1 1 d . . . . . H02H H 0.7857 0.2735 0.7741 0.117 Uiso 1 1 calc GR . . . . H02I H 0.7895 0.2653 0.8536 0.117 Uiso 1 1 calc GR . . . . H02J H 0.8264 0.3243 0.8261 0.117 Uiso 1 1 calc GR . . . . C10 C 0.6095(5) 0.6001(11) 0.4493(7) 0.053(2) Uani 0.65 1 d D . P E 1 H10A H 0.6110 0.6313 0.4110 0.079 Uiso 0.65 1 calc GR . P E 1 H10B H 0.5885 0.6237 0.4794 0.079 Uiso 0.65 1 calc GR . P E 1 H10C H 0.5906 0.5556 0.4327 0.079 Uiso 0.65 1 calc GR . P E 1 C15 C 0.9064(11) 0.7155(10) 0.8817(9) 0.069(3) Uani 0.5 1 d D . P D 2 H15A H 0.8982 0.7617 0.8594 0.103 Uiso 0.5 1 calc GR . P D 2 H15B H 0.9401 0.7194 0.9178 0.103 Uiso 0.5 1 calc GR . P D 2 H15C H 0.8745 0.7007 0.9010 0.103 Uiso 0.5 1 calc GR . P D 2 C8 C 0.6698(5) 0.5463(9) 0.5516(6) 0.053(2) Uani 0.65 1 d D . P E 1 H8A H 0.6481 0.5730 0.5796 0.063 Uiso 0.65 1 calc R . P E 1 H8B H 0.6527 0.4986 0.5421 0.063 Uiso 0.65 1 calc R . P E 1 C02I C 0.6290(6) 0.8882(9) 0.3790(9) 0.121(3) Uani 0.85 1 d D . P . . H02S H 0.6417 0.8462 0.4078 0.145 Uiso 0.85 1 calc R . P . . H02T H 0.6232 0.8733 0.3311 0.145 Uiso 0.85 1 calc R . P . . C22 C 1.0669(10) 0.7154(16) 0.5039(9) 0.074(3) Uani 0.5 1 d D . P F 2 H22A H 1.1074 0.7244 0.5155 0.111 Uiso 0.5 1 calc GR . P F 2 H22B H 1.0487 0.7502 0.4702 0.111 Uiso 0.5 1 calc GR . P F 2 H22C H 1.0600 0.6673 0.4853 0.111 Uiso 0.5 1 calc GR . P F 2 C02K C 0.7277(5) 0.7323(7) 0.3459(6) 0.097(4) Uani 1 1 d . . . . . H02K H 0.7559 0.7352 0.3180 0.145 Uiso 1 1 calc GR . . . . H02L H 0.7057 0.7763 0.3413 0.145 Uiso 1 1 calc GR . . . . H02M H 0.7027 0.6919 0.3310 0.145 Uiso 1 1 calc GR . . . . C02L C 0.5507(6) 0.9581(7) 0.5980(7) 0.107(4) Uani 1 1 d . . . . . H02P H 0.5588 0.9464 0.5538 0.160 Uiso 1 1 calc GR . . . . H02Q H 0.5099 0.9620 0.5937 0.160 Uiso 1 1 calc GR . . . . H02R H 0.5654 0.9205 0.6305 0.160 Uiso 1 1 calc GR . . . . C9 C 0.6423(10) 0.5877(14) 0.5289(9) 0.053(2) Uani 0.35 1 d D . P E 2 H9A H 0.6614 0.6345 0.5349 0.063 Uiso 0.35 1 calc R . P E 2 H9B H 0.6236 0.5801 0.5673 0.063 Uiso 0.35 1 calc R . P E 2 C16 C 0.9169(9) 0.5847(9) 0.8636(10) 0.069(3) Uani 0.5 1 d D . P D 2 H16A H 0.8805 0.5757 0.8753 0.103 Uiso 0.5 1 calc GR . P D 2 H16B H 0.9467 0.5830 0.9047 0.103 Uiso 0.5 1 calc GR . P D 2 H16C H 0.9240 0.5483 0.8318 0.103 Uiso 0.5 1 calc GR . P D 2 O02P O 0.6692(5) 0.9407(6) 0.3920(6) 0.121(3) Uani 0.85 1 d D . P . . H02U H 0.6798 0.9446 0.4342 0.181 Uiso 0.85 1 d R . P . . C21 C 1.0734(8) 0.6686(11) 0.6221(10) 0.074(3) Uani 0.5 1 d D . P F 2 H21A H 1.0721 0.6211 0.6020 0.111 Uiso 0.5 1 calc GR . P F 2 H21B H 1.0550 0.6676 0.6608 0.111 Uiso 0.5 1 calc GR . P F 2 H21C H 1.1126 0.6835 0.6373 0.111 Uiso 0.5 1 calc GR . P F 2 C20 C 1.0473(11) 0.8037(8) 0.5612(12) 0.074(3) Uani 0.5 1 d D . P F 1 H20A H 1.0862 0.8184 0.5791 0.111 Uiso 0.5 1 calc GR . P F 1 H20B H 1.0224 0.8275 0.5865 0.111 Uiso 0.5 1 calc GR . P F 1 H20C H 1.0363 0.8168 0.5133 0.111 Uiso 0.5 1 calc GR . P F 1 C02S C 0.5742(7) 0.9158(9) 0.3935(9) 0.121(3) Uani 0.85 1 d D . P . . H02V H 0.5588 0.9524 0.3603 0.181 Uiso 0.85 1 calc GR . P . . H02W H 0.5811 0.9362 0.4391 0.181 Uiso 0.85 1 calc GR . P . . H02X H 0.5473 0.8765 0.3905 0.181 Uiso 0.85 1 calc GR . P . . O1 O 0.8062(9) 0.9784(11) 0.5680(10) 0.118(5) Uani 0.45 1 d . . P . . H1 H 0.8039 1.0226 0.5729 0.177 Uiso 0.45 1 d R . P . . C0AA C 0.8472(15) 0.9686(17) 0.5325(16) 0.118(5) Uani 0.45 1 d . . P . . H0AA H 0.8385 1.0005 0.4927 0.142 Uiso 0.45 1 calc R . P . . H0AB H 0.8434 0.9193 0.5149 0.142 Uiso 0.45 1 calc R . P . . C11 C 0.9109(14) 0.9801(16) 0.5662(15) 0.118(5) Uani 0.45 1 d . . P . . H11A H 0.9272 1.0155 0.5404 0.177 Uiso 0.45 1 calc GR . P . . H11B H 0.9312 0.9350 0.5667 0.177 Uiso 0.45 1 calc GR . P . . H11C H 0.9142 0.9970 0.6128 0.177 Uiso 0.45 1 calc GR . P . . C1AA C 0.8158(11) 1.1803(12) 0.5828(13) 0.092(5) Uani 0.4 1 d D . P . . H1AD H 0.7873 1.2185 0.5721 0.111 Uiso 0.4 1 calc R . P . . H1AE H 0.8353 1.1764 0.5448 0.111 Uiso 0.4 1 calc R . P . . O3 O 0.7883(7) 1.1132(8) 0.5914(10) 0.092(5) Uani 0.4 1 d D . P . . H3 H 0.7646 1.1209 0.6153 0.138 Uiso 0.4 1 d R . P . . C3 C 0.8573(10) 1.1981(13) 0.6468(14) 0.092(5) Uani 0.4 1 d D . P . . H3A H 0.8937 1.2098 0.6360 0.138 Uiso 0.4 1 calc GR . P . . H3B H 0.8618 1.1571 0.6774 0.138 Uiso 0.4 1 calc GR . P . . H3C H 0.8437 1.2389 0.6687 0.138 Uiso 0.4 1 calc GR . P . . C5 C 0.7868(16) 0.457(2) 0.3862(11) 0.064(11) Uani 0.25 1 d D . P B 2 H5A H 0.8249 0.4447 0.3801 0.077 Uiso 0.25 1 calc R . P B 2 H5B H 0.7727 0.4992 0.3581 0.077 Uiso 0.25 1 calc R . P B 2 C7 C 0.7456(4) 0.4157(8) 0.3470(5) 0.046(4) Uani 0.75 1 d D . P B 1 H7A H 0.7552 0.4621 0.3293 0.055 Uiso 0.75 1 calc R . P B 1 H7B H 0.7514 0.3782 0.3148 0.055 Uiso 0.75 1 calc R . P B 1 C12 C 0.6833(9) 0.5314(14) 0.5273(10) 0.053(2) Uani 0.35 1 d D . P E 2 H12A H 0.6653 0.4842 0.5272 0.063 Uiso 0.35 1 calc R . P E 2 H12B H 0.6989 0.5356 0.4861 0.063 Uiso 0.35 1 calc R . P E 2 C13 C 0.6685(5) 0.5842(8) 0.4878(6) 0.053(2) Uani 0.65 1 d D . P E 1 H13A H 0.6879 0.5552 0.4590 0.063 Uiso 0.65 1 calc R . P E 1 H13B H 0.6894 0.6295 0.4977 0.063 Uiso 0.65 1 calc R . P E 1 C14 C 0.5988(8) 0.587(2) 0.4626(12) 0.053(2) Uani 0.35 1 d D . P E 2 H14A H 0.6166 0.6012 0.4256 0.079 Uiso 0.35 1 calc GR . P E 2 H14B H 0.5682 0.6195 0.4655 0.079 Uiso 0.35 1 calc GR . P E 2 H14C H 0.5838 0.5384 0.4540 0.079 Uiso 0.35 1 calc GR . P E 2 C18 C 0.9126(10) 0.7386(8) 0.8588(10) 0.069(3) Uani 0.5 1 d D . P D 1 H18A H 0.9157 0.7734 0.8238 0.103 Uiso 0.5 1 calc GR . P D 1 H18B H 0.9434 0.7457 0.8982 0.103 Uiso 0.5 1 calc GR . P D 1 H18C H 0.8765 0.7447 0.8723 0.103 Uiso 0.5 1 calc GR . P D 1 C19 C 0.9039(9) 0.6097(11) 0.8850(9) 0.069(3) Uani 0.5 1 d D . P D 1 H19A H 0.8699 0.6255 0.8993 0.103 Uiso 0.5 1 calc GR . P D 1 H19B H 0.9357 0.6103 0.9239 0.103 Uiso 0.5 1 calc GR . P D 1 H19C H 0.8984 0.5613 0.8669 0.103 Uiso 0.5 1 calc GR . P D 1 C1A C 0.9762(8) 0.6508(13) 0.8179(17) 0.069(3) Uani 0.5 1 d D . P D 1 H1AA H 0.9793 0.6045 0.7967 0.103 Uiso 0.5 1 calc GR . P D 1 H1AB H 1.0033 0.6532 0.8613 0.103 Uiso 0.5 1 calc GR . P D 1 H1AC H 0.9843 0.6887 0.7881 0.103 Uiso 0.5 1 calc GR . P D 1 C1B C 1.0502(11) 0.7994(8) 0.5931(12) 0.074(3) Uani 0.5 1 d D . P F 2 H1BA H 1.0882 0.8153 0.5917 0.111 Uiso 0.5 1 calc GR . P F 2 H1BB H 1.0446 0.8025 0.6396 0.111 Uiso 0.5 1 calc GR . P F 2 H1BC H 1.0227 0.8298 0.5637 0.111 Uiso 0.5 1 calc GR . P F 2 C1C C 1.0679(9) 0.7022(12) 0.6427(8) 0.074(3) Uani 0.5 1 d D . P F 1 H1CA H 1.0644 0.6509 0.6489 0.111 Uiso 0.5 1 calc GR . P F 1 H1CB H 1.0479 0.7277 0.6728 0.111 Uiso 0.5 1 calc GR . P F 1 H1CC H 1.1077 0.7156 0.6536 0.111 Uiso 0.5 1 calc GR . P F 1 C1D C 1.0799(9) 0.6953(15) 0.5218(11) 0.074(3) Uani 0.5 1 d D . P F 1 H1DA H 1.0590 0.6969 0.4748 0.111 Uiso 0.5 1 calc GR . P F 1 H1DB H 1.0916 0.6463 0.5339 0.111 Uiso 0.5 1 calc GR . P F 1 H1DC H 1.1133 0.7258 0.5269 0.111 Uiso 0.5 1 calc GR . P F 1 C6 C 1.0093(7) 0.4781(10) 0.6974(10) 0.087(3) Uani 0.6 1 d D . P G 1 H6A H 1.0351 0.4576 0.6714 0.131 Uiso 0.6 1 calc GR . P G 1 H6B H 1.0287 0.4833 0.7448 0.131 Uiso 0.6 1 calc GR . P G 1 H6C H 0.9966 0.5249 0.6789 0.131 Uiso 0.6 1 calc GR . P G 1 C1E C 0.9318(7) 0.4495(11) 0.7560(7) 0.087(3) Uani 0.6 1 d D . P G 1 H1EA H 0.9211 0.4999 0.7529 0.131 Uiso 0.6 1 calc GR . P G 1 H1EB H 0.9596 0.4413 0.7979 0.131 Uiso 0.6 1 calc GR . P G 1 H1EC H 0.8985 0.4203 0.7559 0.131 Uiso 0.6 1 calc GR . P G 1 C6A C 0.9731(9) 0.3500(8) 0.7038(10) 0.087(3) Uani 0.6 1 d D . P G 1 H6AA H 0.9394 0.3229 0.7070 0.131 Uiso 0.6 1 calc GR . P G 1 H6AB H 1.0015 0.3443 0.7457 0.131 Uiso 0.6 1 calc GR . P G 1 H6AC H 0.9881 0.3323 0.6656 0.131 Uiso 0.6 1 calc GR . P G 1 C25 C 0.9417(12) 0.3885(16) 0.7520(11) 0.087(3) Uani 0.4 1 d D . P G 2 H25A H 0.9167 0.4183 0.7723 0.131 Uiso 0.4 1 calc GR . P G 2 H25B H 0.9757 0.3775 0.7861 0.131 Uiso 0.4 1 calc GR . P G 2 H25C H 0.9225 0.3443 0.7353 0.131 Uiso 0.4 1 calc GR . P G 2 C24 C 1.0004(11) 0.3765(15) 0.6685(13) 0.087(3) Uani 0.4 1 d D . P G 2 H24A H 0.9797 0.3361 0.6447 0.131 Uiso 0.4 1 calc GR . P G 2 H24B H 1.0279 0.3592 0.7078 0.131 Uiso 0.4 1 calc GR . P G 2 H24C H 1.0199 0.4018 0.6379 0.131 Uiso 0.4 1 calc GR . P G 2 C23 C 0.9899(12) 0.4992(12) 0.7100(17) 0.087(3) Uani 0.4 1 d D . P G 2 H23A H 1.0143 0.5074 0.6779 0.131 Uiso 0.4 1 calc GR . P G 2 H23B H 1.0128 0.4970 0.7560 0.131 Uiso 0.4 1 calc GR . P G 2 H23C H 0.9629 0.5383 0.7069 0.131 Uiso 0.4 1 calc GR . P G 2 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 0.02834(18) 0.0427(2) 0.03967(19) -0.00599(18) 0.00971(13) -0.00264(18) Cl02 0.109(3) 0.116(3) 0.0655(19) 0.0019(18) 0.0147(18) 0.001(2) O003 0.038(3) 0.048(4) 0.046(3) 0.010(3) 0.007(3) -0.005(3) O004 0.036(3) 0.069(4) 0.034(3) -0.007(3) 0.008(3) -0.007(3) O005 0.035(3) 0.038(3) 0.047(3) 0.000(3) 0.013(3) 0.003(3) N2 0.029(4) 0.053(5) 0.035(4) -0.014(3) 0.013(3) 0.000(3) N3 0.041(4) 0.047(5) 0.047(5) -0.008(4) 0.019(4) -0.008(4) O008 0.028(3) 0.068(4) 0.047(4) 0.015(3) 0.008(3) -0.004(3) N009 0.031(4) 0.042(4) 0.049(4) -0.002(3) 0.017(4) -0.003(3) N1 0.034(4) 0.036(4) 0.043(4) -0.004(3) 0.005(4) 0.004(3) N00B 0.036(4) 0.020(4) 0.063(5) 0.012(3) 0.014(4) -0.002(3) N4 0.037(4) 0.045(4) 0.033(4) 0.005(3) 0.016(3) -0.001(3) N00D 0.028(4) 0.068(6) 0.054(5) -0.024(4) 0.012(4) -0.015(4) N00E 0.036(4) 0.057(5) 0.052(5) -0.015(4) 0.017(4) -0.001(4) C00F 0.030(5) 0.035(5) 0.041(5) -0.003(4) 0.004(4) -0.006(4) C00G 0.039(5) 0.035(5) 0.052(5) 0.001(4) 0.015(4) 0.006(4) C2 0.037(5) 0.045(5) 0.026(4) -0.007(4) 0.007(4) -0.004(4) C00I 0.034(5) 0.034(5) 0.074(6) -0.002(5) 0.018(5) -0.005(4) O00J 0.078(5) 0.062(5) 0.115(6) -0.027(5) 0.009(5) 0.004(4) C1 0.037(5) 0.034(5) 0.066(6) -0.004(4) 0.024(5) 0.002(4) C00L 0.030(5) 0.045(6) 0.038(5) -0.001(4) 0.008(4) 0.002(4) C00M 0.021(4) 0.056(6) 0.042(5) 0.013(4) 0.010(4) -0.004(4) C00N 0.035(5) 0.044(5) 0.066(6) 0.005(5) 0.021(5) 0.007(4) C00O 0.023(4) 0.040(5) 0.060(6) 0.006(5) 0.015(4) 0.001(4) C00P 0.031(5) 0.056(6) 0.047(5) 0.015(5) 0.016(4) 0.002(4) C00Q 0.042(5) 0.047(6) 0.039(5) 0.008(4) 0.014(4) 0.007(4) C00R 0.036(5) 0.059(6) 0.055(6) 0.007(5) 0.014(4) 0.006(5) C00S 0.024(4) 0.047(6) 0.040(5) 0.005(4) 0.010(4) -0.002(4) C00T 0.039(5) 0.036(5) 0.049(5) -0.001(4) 0.013(4) 0.003(4) C00U 0.031(5) 0.043(5) 0.048(5) -0.005(4) 0.008(4) -0.004(4) C00V 0.028(5) 0.046(6) 0.046(5) 0.011(4) 0.008(4) -0.004(4) C00W 0.046(6) 0.042(5) 0.042(5) -0.005(4) 0.006(4) -0.004(4) C00X 0.033(5) 0.070(7) 0.038(5) -0.001(5) 0.002(4) 0.007(5) C00Y 0.028(5) 0.061(6) 0.028(4) 0.008(4) 0.008(4) -0.002(4) C00Z 0.029(5) 0.044(6) 0.050(5) 0.000(4) 0.008(4) -0.004(4) C010 0.033(5) 0.053(6) 0.049(5) 0.009(5) 0.016(4) -0.002(5) C011 0.026(4) 0.050(6) 0.043(5) 0.000(4) 0.006(4) -0.004(4) O012 0.106(7) 0.120(8) 0.109(7) 0.007(6) 0.011(6) 0.005(6) C013 0.050(6) 0.058(6) 0.037(5) 0.001(4) 0.017(5) 0.001(5) C014 0.039(5) 0.055(6) 0.028(4) -0.008(4) 0.007(4) 0.006(4) C015 0.030(5) 0.054(6) 0.047(5) -0.012(5) 0.014(4) -0.008(4) C016 0.036(5) 0.045(5) 0.042(5) -0.006(4) 0.009(4) -0.005(4) C017 0.031(5) 0.057(6) 0.046(5) -0.002(5) 0.017(4) 0.001(4) C018 0.032(5) 0.050(6) 0.047(5) -0.008(4) 0.004(4) -0.003(4) C019 0.031(5) 0.049(6) 0.055(6) 0.002(4) 0.018(4) -0.003(4) C01A 0.036(5) 0.056(6) 0.043(5) -0.005(4) 0.012(4) -0.009(4) C01B 0.046(5) 0.057(6) 0.058(6) -0.010(5) 0.020(5) -0.003(5) C01C 0.025(4) 0.049(5) 0.041(5) -0.002(4) 0.008(4) 0.001(4) C01D 0.038(5) 0.062(6) 0.031(5) -0.003(5) 0.008(4) -0.009(5) C01E 0.031(5) 0.040(5) 0.044(5) -0.010(4) 0.011(4) -0.001(4) C01F 0.041(5) 0.045(6) 0.035(5) -0.007(4) 0.008(4) -0.010(4) C01G 0.049(6) 0.055(6) 0.038(5) -0.001(4) 0.011(4) -0.001(5) C01H 0.036(5) 0.052(6) 0.039(5) -0.010(4) 0.009(4) -0.004(5) C01I 0.035(5) 0.054(6) 0.049(6) -0.008(5) 0.012(4) -0.006(4) C01J 0.043(5) 0.045(5) 0.050(5) -0.018(4) 0.017(5) 0.003(4) C01K 0.049(6) 0.038(5) 0.045(5) 0.001(4) 0.014(5) 0.000(4) C01L 0.029(5) 0.062(6) 0.034(5) 0.016(4) 0.005(4) -0.006(4) C01M 0.045(6) 0.063(6) 0.055(6) 0.019(5) 0.012(5) -0.004(5) C01N 0.035(5) 0.043(5) 0.034(5) -0.002(4) 0.008(4) 0.000(4) C01O 0.025(5) 0.060(6) 0.055(6) 0.004(5) 0.008(4) 0.000(4) C01P 0.057(6) 0.071(8) 0.051(6) -0.007(5) 0.002(5) -0.004(5) C01Q 0.066(7) 0.048(6) 0.048(6) 0.007(5) 0.015(5) -0.014(5) C01R 0.034(5) 0.061(6) 0.044(5) -0.007(5) 0.012(4) -0.004(4) C01S 0.038(5) 0.054(6) 0.040(5) -0.008(4) 0.009(4) 0.003(4) C01T 0.059(7) 0.073(8) 0.066(7) 0.021(6) 0.027(5) -0.008(5) C01U 0.052(6) 0.042(6) 0.048(6) -0.013(4) 0.005(5) -0.007(5) C01V 0.070(8) 0.045(7) 0.095(9) -0.006(6) 0.030(7) 0.015(6) C01W 0.037(5) 0.056(6) 0.040(5) 0.002(4) 0.012(4) 0.002(4) C01X 0.038(5) 0.037(5) 0.042(5) -0.007(4) 0.015(4) 0.001(4) C0 0.030(6) 0.047(8) 0.034(6) -0.022(6) 0.010(5) -0.005(6) O01Z 0.160(11) 0.085(8) 0.147(10) 0.035(7) 0.018(8) 0.008(7) C020 0.040(6) 0.070(7) 0.056(6) -0.019(5) 0.019(5) -0.023(6) C021 0.061(7) 0.058(7) 0.048(6) 0.014(5) 0.011(5) 0.007(5) C4 0.034(6) 0.072(10) 0.039(9) -0.011(7) 0.024(6) -0.010(6) C023 0.068(7) 0.079(8) 0.062(7) 0.004(6) 0.019(6) 0.019(6) C024 0.089(9) 0.056(7) 0.081(9) 0.005(6) 0.013(7) 0.027(6) C025 0.050(6) 0.059(6) 0.056(6) -0.019(5) 0.027(5) -0.010(5) C026 0.044(6) 0.073(7) 0.059(6) 0.014(5) 0.004(5) 0.003(5) C027 0.068(7) 0.059(7) 0.059(6) -0.027(5) 0.028(6) -0.010(5) C028 0.034(5) 0.076(8) 0.066(7) -0.011(6) 0.013(5) 0.001(5) C029 0.042(6) 0.083(8) 0.065(7) 0.010(6) 0.001(5) -0.005(5) C02A 0.065(8) 0.105(10) 0.085(9) 0.035(7) 0.015(7) 0.009(7) C02B 0.078(10) 0.104(11) 0.137(12) 0.026(10) 0.037(9) 0.017(9) C17 0.059(5) 0.092(8) 0.051(6) -0.004(5) 0.001(4) 0.006(5) C02D 0.124(11) 0.090(9) 0.045(6) 0.012(6) 0.000(7) -0.015(8) C02E 0.067(8) 0.083(8) 0.083(8) 0.040(7) 0.015(6) 0.022(6) C10 0.054(5) 0.061(5) 0.042(5) 0.013(4) 0.009(4) 0.012(4) C15 0.059(5) 0.092(8) 0.051(6) -0.004(5) 0.001(4) 0.006(5) C8 0.054(5) 0.061(5) 0.042(5) 0.013(4) 0.009(4) 0.012(4) C02I 0.124(8) 0.115(7) 0.131(6) -0.015(6) 0.044(6) -0.024(5) C22 0.037(5) 0.088(8) 0.097(9) -0.003(6) 0.016(6) -0.013(5) C02K 0.079(9) 0.125(11) 0.078(8) 0.030(8) -0.002(7) 0.029(8) C02L 0.094(10) 0.080(10) 0.146(13) 0.011(9) 0.024(9) -0.005(8) C9 0.054(5) 0.061(5) 0.042(5) 0.013(4) 0.009(4) 0.012(4) C16 0.059(5) 0.092(8) 0.051(6) -0.004(5) 0.001(4) 0.006(5) O02P 0.124(8) 0.115(7) 0.131(6) -0.015(6) 0.044(6) -0.024(5) C21 0.037(5) 0.088(8) 0.097(9) -0.003(6) 0.016(6) -0.013(5) C20 0.037(5) 0.088(8) 0.097(9) -0.003(6) 0.016(6) -0.013(5) C02S 0.124(8) 0.115(7) 0.131(6) -0.015(6) 0.044(6) -0.024(5) O1 0.141(15) 0.102(11) 0.124(13) -0.008(10) 0.057(11) 0.020(11) C0AA 0.141(15) 0.102(11) 0.124(13) -0.008(10) 0.057(11) 0.020(11) C11 0.141(15) 0.102(11) 0.124(13) -0.008(10) 0.057(11) 0.020(11) C1AA 0.084(11) 0.061(9) 0.156(14) -0.032(10) 0.080(10) -0.016(8) O3 0.084(11) 0.061(9) 0.156(14) -0.032(10) 0.080(10) -0.016(8) C3 0.084(11) 0.061(9) 0.156(14) -0.032(10) 0.080(10) -0.016(8) C5 0.05(3) 0.08(3) 0.06(3) 0.00(3) 0.00(2) -0.01(2) C7 0.034(6) 0.072(10) 0.039(9) -0.011(7) 0.024(6) -0.010(6) C12 0.054(5) 0.061(5) 0.042(5) 0.013(4) 0.009(4) 0.012(4) C13 0.054(5) 0.061(5) 0.042(5) 0.013(4) 0.009(4) 0.012(4) C14 0.054(5) 0.061(5) 0.042(5) 0.013(4) 0.009(4) 0.012(4) C18 0.059(5) 0.092(8) 0.051(6) -0.004(5) 0.001(4) 0.006(5) C19 0.059(5) 0.092(8) 0.051(6) -0.004(5) 0.001(4) 0.006(5) C1A 0.059(5) 0.092(8) 0.051(6) -0.004(5) 0.001(4) 0.006(5) C1B 0.037(5) 0.088(8) 0.097(9) -0.003(6) 0.016(6) -0.013(5) C1C 0.037(5) 0.088(8) 0.097(9) -0.003(6) 0.016(6) -0.013(5) C1D 0.037(5) 0.088(8) 0.097(9) -0.003(6) 0.016(6) -0.013(5) C6 0.077(8) 0.099(8) 0.066(7) 0.006(6) -0.028(5) 0.011(6) C1E 0.077(8) 0.099(8) 0.066(7) 0.006(6) -0.028(5) 0.011(6) C6A 0.077(8) 0.099(8) 0.066(7) 0.006(6) -0.028(5) 0.011(6) C25 0.077(8) 0.099(8) 0.066(7) 0.006(6) -0.028(5) 0.011(6) C24 0.077(8) 0.099(8) 0.066(7) 0.006(6) -0.028(5) 0.011(6) C23 0.077(8) 0.099(8) 0.066(7) 0.006(6) -0.028(5) 0.011(6) 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 N2 Ir1 N3 96.9(3) 3_666 . ? N2 Ir1 N4 87.4(2) 3_666 . ? N3 Ir1 N4 76.0(3) . . ? N1 Ir1 N2 172.1(3) . 3_666 ? N1 Ir1 N3 89.4(3) . . ? N1 Ir1 N4 98.7(3) . . ? N1 Ir1 C2 94.5(3) . 3_666 ? C2 Ir1 N2 79.4(3) 3_666 3_666 ? C2 Ir1 N3 175.7(3) 3_666 . ? C2 Ir1 N4 101.6(3) 3_666 . ? C1 Ir1 N2 94.1(3) . 3_666 ? C1 Ir1 N3 97.9(3) . . ? C1 Ir1 N1 80.3(3) . . ? C1 Ir1 N4 173.8(3) . . ? C1 Ir1 C2 84.6(3) . 3_666 ? C00M O003 C8 109.2(7) . . ? C00M O003 C12 120.0(13) . . ? C014 O004 C0 107.8(7) . . ? C014 O004 C5 130.0(17) . . ? C00L O005 C00I 112.3(6) . . ? N00E N2 Ir1 131.1(6) . 3_666 ? N00E N2 C01F 113.7(7) . . ? C01F N2 Ir1 115.1(5) . 3_666 ? C00Q N3 Ir1 116.1(6) . . ? C00Q N3 C01B 119.3(8) . . ? C01B N3 Ir1 124.5(6) . . ? C01L O008 C029 113.8(6) . . ? N1 N009 N00B 104.6(6) . . ? N009 N1 Ir1 131.9(5) . . ? N009 N1 C00F 112.2(7) . . ? C00F N1 Ir1 115.9(5) . . ? N009 N00B C00N 119.2(7) . . ? N009 N00B C01G 112.7(7) . . ? C01G N00B C00N 127.7(7) . . ? C00S N4 Ir1 114.1(5) . . ? C00T N4 Ir1 127.0(6) . . ? C00T N4 C00S 118.6(7) . . ? N00E N00D C020 113.4(7) . . ? N00E N00D C4 103.1(16) . . ? N00E N00D C7 124.4(9) . . ? C020 N00D C4 143.3(16) . . ? C020 N00D C7 121.3(9) . . ? N2 N00E N00D 103.7(7) . . ? N1 C00F C016 116.5(7) . . ? N1 C00F C01G 107.0(7) . . ? C01G C00F C016 136.5(8) . . ? C00L C00G C00R 121.0(8) . . ? C01I C00G C00L 118.6(8) . . ? C01I C00G C00R 120.4(8) . . ? C01H C2 Ir1 116.0(6) . 3_666 ? C01N C2 Ir1 128.3(6) . 3_666 ? C01N C2 C01H 115.4(8) . . ? O005 C00I H00A 109.4 . . ? O005 C00I H00B 109.4 . . ? O005 C00I C00N 111.1(7) . . ? H00A C00I H00B 108.0 . . ? C00N C00I H00A 109.4 . . ? C00N C00I H00B 109.4 . . ? H00G O00J H00H 109.4 . . ? C016 C1 Ir1 116.1(6) . . ? C01J C1 Ir1 129.3(7) . . ? C01J C1 C016 114.6(8) . . ? O005 C00L C00G 121.3(7) . . ? C01X C00L O005 117.6(7) . . ? C01X C00L C00G 121.1(7) . . ? O003 C00M C00O 118.3(8) . . ? O003 C00M C00Z 119.8(7) . . ? C00Z C00M C00O 121.8(8) . . ? N00B C00N C00I 112.1(7) . . ? N00B C00N H00C 109.2 . . ? N00B C00N H00D 109.2 . . ? C00I C00N H00C 109.2 . . ? C00I C00N H00D 109.2 . . ? H00C C00N H00D 107.9 . . ? C00M C00O C011 117.6(8) . . ? C00M C00O C019 121.2(8) . . ? C011 C00O C019 121.1(8) . . ? C01L C00P C00R 120.8(8) . . ? C01W C00P C00R 119.8(9) . . ? C01W C00P C01L 119.3(8) . . ? N3 C00Q C00S 115.7(8) . . ? N3 C00Q C023 120.7(9) . . ? C023 C00Q C00S 123.4(8) . . ? C00G C00R H00E 109.4 . . ? C00G C00R H00F 109.4 . . ? C00P C00R C00G 111.1(7) . . ? C00P C00R H00E 109.4 . . ? C00P C00R H00F 109.4 . . ? H00E C00R H00F 108.0 . . ? N4 C00S C00Q 115.6(7) . . ? N4 C00S C010 120.2(8) . . ? C010 C00S C00Q 124.1(8) . . ? N4 C00T H00T 117.9 . . ? N4 C00T C00W 124.2(8) . . ? C00W C00T H00T 117.9 . . ? C00V C00U H00U 118.8 . . ? C00V C00U C00Z 122.5(8) . . ? C00Z C00U H00U 118.8 . . ? C00U C00V C01M 119.5(8) . . ? C011 C00V C00U 117.4(8) . . ? C011 C00V C01M 123.0(8) . . ? C00T C00W H00W 121.1 . . ? C01D C00W C00T 117.8(8) . . ? C01D C00W H00W 121.1 . . ? C01N C00X H00X 119.9 . . ? C021 C00X H00X 119.9 . . ? C021 C00X C01N 120.1(8) . . ? C017 C00Y C01L 117.6(8) . . ? C017 C00Y C01R 121.6(8) . . ? C01L C00Y C01R 120.2(7) . . ? C00M C00Z C00U 117.8(8) . . ? C00M C00Z C01A 120.0(8) . . ? C00U C00Z C01A 121.9(8) . . ? C00S C010 H010 120.0 . . ? C01D C010 C00S 120.0(8) . . ? C01D C010 H010 120.0 . . ? C00O C011 H011 118.6 . . ? C00V C011 C00O 122.8(8) . . ? C00V C011 H011 118.6 . . ? C02B O012 H012 106.1 . . ? C018 C013 H013 118.4 . . ? C018 C013 C01X 123.3(8) . . ? C01X C013 H013 118.4 . . ? C01C C014 O004 119.7(7) . . ? C01C C014 C01E 122.1(7) . . ? C01E C014 O004 118.2(7) . . ? C01C C015 H015 118.4 . . ? C01C C015 C01S 123.2(8) . . ? C01S C015 H015 118.4 . . ? C1 C016 C00F 111.2(7) . . ? C01U C016 C00F 125.9(8) . . ? C01U C016 C1 122.9(8) . . ? C00Y C017 H017 118.3 . . ? C00Y C017 C01O 123.4(8) . . ? C01O C017 H017 118.3 . . ? C013 C018 C01I 117.5(8) . . ? C013 C018 C01P 121.6(8) . . ? C01I C018 C01P 120.8(7) . . ? C00O C019 H01A 109.4 . . ? C00O C019 H01B 109.4 . . ? C00O C019 C01X 111.2(7) . . ? H01A C019 H01B 108.0 . . ? C01X C019 H01A 109.4 . . ? C01X C019 H01B 109.4 . . ? C00Z C01A H01C 109.8 . . ? C00Z C01A H01D 109.8 . . ? H01C C01A H01D 108.3 . . ? C01E C01A C00Z 109.2(7) . . ? C01E C01A H01C 109.8 . . ? C01E C01A H01D 109.8 . . ? N3 C01B H01E 118.4 . . ? N3 C01B C01V 123.2(9) . . ? C01V C01B H01E 118.4 . . ? C014 C01C C01R 124.2(7) . . ? C015 C01C C014 117.8(7) . . ? C015 C01C C01R 117.8(7) . . ? C00W C01D H01F 120.5 . . ? C010 C01D C00W 119.0(8) . . ? C010 C01D H01F 120.5 . . ? C014 C01E C01A 122.8(7) . . ? C01K C01E C014 117.1(7) . . ? C01K C01E C01A 119.8(7) . . ? N2 C01F C01H 116.7(7) . . ? N2 C01F C020 104.5(8) . . ? C020 C01F C01H 138.7(9) . . ? N00B C01G H01G 128.3 . . ? C00F C01G N00B 103.5(7) . . ? C00F C01G H01G 128.3 . . ? C2 C01H C01F 112.8(8) . . ? C01Q C01H C2 122.7(8) . . ? C01Q C01H C01F 124.4(8) . . ? C00G C01I C018 121.5(8) . . ? C00G C01I H01I 119.2 . . ? C018 C01I H01I 119.2 . . ? C1 C01J H01J 118.7 . . ? C025 C01J C1 122.6(9) . . ? C025 C01J H01J 118.7 . . ? C01E C01K H01K 118.4 . . ? C01E C01K C01S 123.3(8) . . ? C01S C01K H01K 118.4 . . ? O008 C01L C00P 119.0(8) . . ? O008 C01L C00Y 119.7(8) . . ? C00P C01L C00Y 121.2(8) . . ? C00V C01M C01T 106.9(7) . . ? C00V C01M C02E 111.9(7) . . ? C02D C01M C00V 110.8(8) . . ? C02D C01M C01T 110.0(8) . . ? C02D C01M C02E 109.9(9) . . ? C02E C01M C01T 107.2(9) . . ? C2 C01N H01N 118.7 . . ? C00X C01N C2 122.5(8) . . ? C00X C01N H01N 118.7 . . ? C017 C01O C01W 117.1(8) . . ? C017 C01O C028 123.3(8) . . ? C01W C01O C028 119.4(8) . . ? C018 C01P C17 109.9(14) . . ? C018 C01P C16 109.5(10) . . ? C018 C01P C18 100.7(10) . . ? C018 C01P C19 113.9(10) . . ? C17 C01P C16 107.2(11) . . ? C15 C01P C018 110.7(11) . . ? C15 C01P C17 111.7(16) . . ? C15 C01P C16 107.8(12) . . ? C19 C01P C18 105.6(12) . . ? C1A C01P C018 115.9(14) . . ? C1A C01P C18 107.0(12) . . ? C1A C01P C19 112.3(11) . . ? C01H C01Q H01Q 120.5 . . ? C01H C01Q C021 119.1(9) . . ? C021 C01Q H01Q 120.5 . . ? C00Y C01R C01C 110.3(7) . . ? C00Y C01R H01H 109.6 . . ? C00Y C01R H01L 109.6 . . ? C01C C01R H01H 109.6 . . ? C01C C01R H01L 109.6 . . ? H01H C01R H01L 108.1 . . ? C015 C01S C01K 116.4(8) . . ? C015 C01S C026 123.2(8) . . ? C01K C01S C026 120.3(8) . . ? C01M C01T H01M 109.5 . . ? C01M C01T H01O 109.5 . . ? C01M C01T H01P 109.5 . . ? H01M C01T H01O 109.5 . . ? H01M C01T H01P 109.5 . . ? H01O C01T H01P 109.5 . . ? C016 C01U H01U 120.3 . . ? C016 C01U C027 119.3(9) . . ? C027 C01U H01U 120.3 . . ? C01B C01V H01V 121.0 . . ? C024 C01V C01B 118.1(10) . . ? C024 C01V H01V 121.0 . . ? C00P C01W C01O 121.2(9) . . ? C00P C01W H01W 119.4 . . ? C01O C01W H01W 119.4 . . ? C00L C01X C013 117.1(7) . . ? C00L C01X C019 123.3(8) . . ? C013 C01X C019 119.5(8) . . ? O004 C0 H0A 110.2 . . ? O004 C0 H0B 110.2 . . ? O004 C0 C7 107.8(10) . . ? H0A C0 H0B 108.5 . . ? C7 C0 H0A 110.2 . . ? C7 C0 H0B 110.2 . . ? H01R O01Z H01S 110.3 . . ? N00D C020 C01F 104.7(8) . . ? N00D C020 H020 127.6 . . ? C01F C020 H020 127.6 . . ? C00X C021 C01Q 120.1(9) . . ? C00X C021 H021 120.0 . . ? C01Q C021 H021 120.0 . . ? N00D C4 H4A 108.8 . . ? N00D C4 H4B 108.8 . . ? N00D C4 C5 114(3) . . ? H4A C4 H4B 107.6 . . ? C5 C4 H4A 108.8 . . ? C5 C4 H4B 108.8 . . ? C00Q C023 H023 120.3 . . ? C024 C023 C00Q 119.5(10) . . ? C024 C023 H023 120.3 . . ? C01V C024 C023 119.0(10) . . ? C01V C024 H024 120.5 . . ? C023 C024 H024 120.5 . . ? C01J C025 H025 119.6 . . ? C01J C025 C027 120.7(8) . . ? C027 C025 H025 119.6 . . ? C01S C026 C6 113.3(10) . . ? C01S C026 C1E 108.1(9) . . ? C01S C026 C25 118.0(12) . . ? C01S C026 C24 102.5(11) . . ? C01S C026 C23 108.2(14) . . ? C6 C026 C1E 105.1(10) . . ? C6A C026 C01S 111.0(10) . . ? C6A C026 C6 114.1(13) . . ? C6A C026 C1E 104.4(12) . . ? C25 C026 C24 103.6(17) . . ? C25 C026 C23 116.8(18) . . ? C23 C026 C24 105.9(18) . . ? C01U C027 C025 119.9(9) . . ? C01U C027 H027 120.1 . . ? C025 C027 H027 120.1 . . ? C01O C028 C22 107.2(12) . . ? C01O C028 C21 106.6(10) . . ? C01O C028 C20 111.4(12) . . ? C21 C028 C22 108.5(13) . . ? C1B C028 C01O 114.4(11) . . ? C1B C028 C22 107.7(15) . . ? C1B C028 C21 112.2(14) . . ? C1C C028 C01O 110.0(10) . . ? C1C C028 C20 108.0(14) . . ? C1D C028 C01O 115.3(13) . . ? C1D C028 C20 101.3(15) . . ? C1D C028 C1C 110.4(13) . . ? O008 C029 H02A 109.2 . . ? O008 C029 H02B 109.2 . . ? O008 C029 C02A 111.9(8) . . ? H02A C029 H02B 107.9 . . ? C02A C029 H02A 109.2 . . ? C02A C029 H02B 109.2 . . ? C029 C02A H02C 109.6 . . ? C029 C02A H02D 109.6 . . ? H02C C02A H02D 108.1 . . ? C02K C02A C029 110.3(10) . . ? C02K C02A H02C 109.6 . . ? C02K C02A H02D 109.6 . . ? O012 C02B H02N 110.3 . . ? O012 C02B H02O 110.3 . . ? H02N C02B H02O 108.5 . . ? C02L C02B O012 107.1(11) . . ? C02L C02B H02N 110.3 . . ? C02L C02B H02O 110.3 . . ? C01P C17 H17A 109.5 . . ? C01P C17 H17B 109.5 . . ? C01P C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C01M C02D H02E 109.5 . . ? C01M C02D H02F 109.5 . . ? C01M C02D H02G 109.5 . . ? H02E C02D H02F 109.5 . . ? H02E C02D H02G 109.5 . . ? H02F C02D H02G 109.5 . . ? C01M C02E H02H 109.5 . . ? C01M C02E H02I 109.5 . . ? C01M C02E H02J 109.5 . . ? H02H C02E H02I 109.5 . . ? H02H C02E H02J 109.5 . . ? H02I C02E H02J 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C13 C10 H10A 109.5 . . ? C13 C10 H10B 109.5 . . ? C13 C10 H10C 109.5 . . ? C01P C15 H15A 109.5 . . ? C01P C15 H15B 109.5 . . ? C01P C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? O003 C8 H8A 109.9 . . ? O003 C8 H8B 109.9 . . ? O003 C8 C13 108.7(10) . . ? H8A C8 H8B 108.3 . . ? C13 C8 H8A 109.9 . . ? C13 C8 H8B 109.9 . . ? H02S C02I H02T 108.2 . . ? O02P C02I H02S 109.7 . . ? O02P C02I H02T 109.7 . . ? O02P C02I C02S 109.7(14) . . ? C02S C02I H02S 109.7 . . ? C02S C02I H02T 109.7 . . ? C028 C22 H22A 109.5 . . ? C028 C22 H22B 109.5 . . ? C028 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C02A C02K H02K 109.5 . . ? C02A C02K H02L 109.5 . . ? C02A C02K H02M 109.5 . . ? H02K C02K H02L 109.5 . . ? H02K C02K H02M 109.5 . . ? H02L C02K H02M 109.5 . . ? C02B C02L H02P 109.5 . . ? C02B C02L H02Q 109.5 . . ? C02B C02L H02R 109.5 . . ? H02P C02L H02Q 109.5 . . ? H02P C02L H02R 109.5 . . ? H02Q C02L H02R 109.5 . . ? H9A C9 H9B 108.3 . . ? C12 C9 H9A 109.9 . . ? C12 C9 H9B 109.9 . . ? C12 C9 C14 109(2) . . ? C14 C9 H9A 109.9 . . ? C14 C9 H9B 109.9 . . ? C01P C16 H16A 109.5 . . ? C01P C16 H16B 109.5 . . ? C01P C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C02I O02P H02U 108.1 . . ? C028 C21 H21A 109.5 . . ? C028 C21 H21B 109.5 . . ? C028 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C028 C20 H20A 109.5 . . ? C028 C20 H20B 109.5 . . ? C028 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C02I C02S H02V 109.5 . . ? C02I C02S H02W 109.5 . . ? C02I C02S H02X 109.5 . . ? H02V C02S H02W 109.5 . . ? H02V C02S H02X 109.5 . . ? H02W C02S H02X 109.5 . . ? C0AA O1 H1 105.8 . . ? O1 C0AA H0AA 107.0 . . ? O1 C0AA H0AB 107.0 . . ? O1 C0AA C11 121(3) . . ? H0AA C0AA H0AB 106.8 . . ? C11 C0AA H0AA 107.0 . . ? C11 C0AA H0AB 107.0 . . ? C0AA C11 H11A 109.5 . . ? C0AA C11 H11B 109.5 . . ? C0AA C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? H1AD C1AA H1AE 108.2 . . ? O3 C1AA H1AD 109.8 . . ? O3 C1AA H1AE 109.8 . . ? O3 C1AA C3 109.5(16) . . ? C3 C1AA H1AD 109.8 . . ? C3 C1AA H1AE 109.8 . . ? C1AA O3 H3 107.9 . . ? C1AA C3 H3A 109.5 . . ? C1AA C3 H3B 109.5 . . ? C1AA C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? O004 C5 C4 98(3) . . ? O004 C5 H5A 112.1 . . ? O004 C5 H5B 112.1 . . ? C4 C5 H5A 112.1 . . ? C4 C5 H5B 112.1 . . ? H5A C5 H5B 109.8 . . ? N00D C7 C0 108.7(8) . . ? N00D C7 H7A 109.9 . . ? N00D C7 H7B 109.9 . . ? C0 C7 H7A 109.9 . . ? C0 C7 H7B 109.9 . . ? H7A C7 H7B 108.3 . . ? O003 C12 C9 107.3(15) . . ? O003 C12 H12A 110.2 . . ? O003 C12 H12B 110.2 . . ? C9 C12 H12A 110.2 . . ? C9 C12 H12B 110.2 . . ? H12A C12 H12B 108.5 . . ? C10 C13 H13A 109.0 . . ? C10 C13 H13B 109.0 . . ? C8 C13 C10 112.9(11) . . ? C8 C13 H13A 109.0 . . ? C8 C13 H13B 109.0 . . ? H13A C13 H13B 107.8 . . ? C9 C14 H14A 109.5 . . ? C9 C14 H14B 109.5 . . ? C9 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C01P C18 H18A 109.5 . . ? C01P C18 H18B 109.5 . . ? C01P C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C01P C19 H19A 109.5 . . ? C01P C19 H19B 109.5 . . ? C01P C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C01P C1A H1AA 109.5 . . ? C01P C1A H1AB 109.5 . . ? C01P C1A H1AC 109.5 . . ? H1AA C1A H1AB 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C028 C1B H1BA 109.5 . . ? C028 C1B H1BB 109.5 . . ? C028 C1B H1BC 109.5 . . ? H1BA C1B H1BB 109.5 . . ? H1BA C1B H1BC 109.5 . . ? H1BB C1B H1BC 109.5 . . ? C028 C1C H1CA 109.5 . . ? C028 C1C H1CB 109.5 . . ? C028 C1C H1CC 109.5 . . ? H1CA C1C H1CB 109.5 . . ? H1CA C1C H1CC 109.5 . . ? H1CB C1C H1CC 109.5 . . ? C028 C1D H1DA 109.5 . . ? C028 C1D H1DB 109.5 . . ? C028 C1D H1DC 109.5 . . ? H1DA C1D H1DB 109.5 . . ? H1DA C1D H1DC 109.5 . . ? H1DB C1D H1DC 109.5 . . ? C026 C6 H6A 109.5 . . ? C026 C6 H6B 109.5 . . ? C026 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C026 C1E H1EA 109.5 . . ? C026 C1E H1EB 109.5 . . ? C026 C1E H1EC 109.5 . . ? H1EA C1E H1EB 109.5 . . ? H1EA C1E H1EC 109.5 . . ? H1EB C1E H1EC 109.5 . . ? C026 C6A H6AA 109.5 . . ? C026 C6A H6AB 109.5 . . ? C026 C6A H6AC 109.5 . . ? H6AA C6A H6AB 109.5 . . ? H6AA C6A H6AC 109.5 . . ? H6AB C6A H6AC 109.5 . . ? C026 C25 H25A 109.5 . . ? C026 C25 H25B 109.5 . . ? C026 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C026 C24 H24A 109.5 . . ? C026 C24 H24B 109.5 . . ? C026 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C026 C23 H23A 109.5 . . ? C026 C23 H23B 109.5 . . ? C026 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? 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 N2 2.047(7) 3_666 ? Ir1 N3 2.113(7) . ? Ir1 N1 2.021(7) . ? Ir1 N4 2.132(6) . ? Ir1 C2 2.022(8) 3_666 ? Ir1 C1 2.001(9) . ? O003 C00M 1.377(9) . ? O003 C8 1.448(12) . ? O003 C12 1.453(17) . ? O004 C014 1.403(9) . ? O004 C0 1.476(11) . ? O004 C5 1.43(2) . ? O005 C00I 1.433(9) . ? O005 C00L 1.394(9) . ? N2 Ir1 2.047(6) 3_666 ? N2 N00E 1.309(9) . ? N2 C01F 1.364(10) . ? N3 C00Q 1.333(10) . ? N3 C01B 1.338(10) . ? O008 C01L 1.377(9) . ? O008 C029 1.481(10) . ? N009 N1 1.307(8) . ? N009 N00B 1.334(9) . ? N1 C00F 1.356(9) . ? N00B C00N 1.464(10) . ? N00B C01G 1.374(10) . ? N4 C00S 1.359(10) . ? N4 C00T 1.313(10) . ? N00D N00E 1.337(10) . ? N00D C020 1.348(12) . ? N00D C4 1.49(2) . ? N00D C7 1.481(11) . ? C00F C016 1.466(11) . ? C00F C01G 1.372(11) . ? C00G C00L 1.398(11) . ? C00G C00R 1.532(11) . ? C00G C01I 1.380(11) . ? C2 Ir1 2.022(8) 3_666 ? C2 C01H 1.415(11) . ? C2 C01N 1.395(11) . ? C00I H00A 0.9900 . ? C00I H00B 0.9900 . ? C00I C00N 1.517(11) . ? O00J H00G 0.8702 . ? O00J H00H 0.8707 . ? C1 C016 1.440(11) . ? C1 C01J 1.388(11) . ? C00L C01X 1.384(11) . ? C00M C00O 1.389(11) . ? C00M C00Z 1.386(11) . ? C00N H00C 0.9900 . ? C00N H00D 0.9900 . ? C00O C011 1.405(11) . ? C00O C019 1.522(11) . ? C00P C00R 1.524(11) . ? C00P C01L 1.396(12) . ? C00P C01W 1.385(11) . ? C00Q C00S 1.446(11) . ? C00Q C023 1.405(12) . ? C00R H00E 0.9900 . ? C00R H00F 0.9900 . ? C00S C010 1.401(11) . ? C00T H00T 0.9500 . ? C00T C00W 1.385(11) . ? C00U H00U 0.9500 . ? C00U C00V 1.391(11) . ? C00U C00Z 1.396(11) . ? C00V C011 1.368(11) . ? C00V C01M 1.535(11) . ? C00W H00W 0.9500 . ? C00W C01D 1.383(11) . ? C00X H00X 0.9500 . ? C00X C01N 1.385(11) . ? C00X C021 1.368(12) . ? C00Y C017 1.382(11) . ? C00Y C01L 1.404(11) . ? C00Y C01R 1.497(11) . ? C00Z C01A 1.517(11) . ? C010 H010 0.9500 . ? C010 C01D 1.371(11) . ? C011 H011 0.9500 . ? O012 H012 0.8396 . ? O012 C02B 1.477(14) . ? C013 H013 0.9500 . ? C013 C018 1.375(11) . ? C013 C01X 1.391(11) . ? C014 C01C 1.386(11) . ? C014 C01E 1.390(11) . ? C015 H015 0.9500 . ? C015 C01C 1.381(11) . ? C015 C01S 1.385(11) . ? C016 C01U 1.373(11) . ? C017 H017 0.9500 . ? C017 C01O 1.393(12) . ? C018 C01I 1.389(12) . ? C018 C01P 1.542(12) . ? C019 H01A 0.9900 . ? C019 H01B 0.9900 . ? C019 C01X 1.523(11) . ? C01A H01C 0.9900 . ? C01A H01D 0.9900 . ? C01A C01E 1.511(10) . ? C01B H01E 0.9500 . ? C01B C01V 1.393(13) . ? C01C C01R 1.502(11) . ? C01D H01F 0.9500 . ? C01E C01K 1.389(11) . ? C01F C01H 1.435(11) . ? C01F C020 1.397(11) . ? C01G H01G 0.9500 . ? C01H C01Q 1.382(12) . ? C01I H01I 0.9500 . ? C01J H01J 0.9500 . ? C01J C025 1.376(11) . ? C01K H01K 0.9500 . ? C01K C01S 1.389(11) . ? C01M C01T 1.562(13) . ? C01M C02D 1.532(13) . ? C01M C02E 1.536(13) . ? C01N H01N 0.9500 . ? C01O C01W 1.415(11) . ? C01O C028 1.545(12) . ? C01P C17 1.552(13) . ? C01P C15 1.530(13) . ? C01P C16 1.575(13) . ? C01P C18 1.595(13) . ? C01P C19 1.542(13) . ? C01P C1A 1.541(13) . ? C01Q H01Q 0.9500 . ? C01Q C021 1.391(12) . ? C01R H01H 0.9900 . ? C01R H01L 0.9900 . ? C01S C026 1.530(12) . ? C01T H01M 0.9800 . ? C01T H01O 0.9800 . ? C01T H01P 0.9800 . ? C01U H01U 0.9500 . ? C01U C027 1.375(12) . ? C01V H01V 0.9500 . ? C01V C024 1.374(14) . ? C01W H01W 0.9500 . ? C0 H0A 0.9900 . ? C0 H0B 0.9900 . ? C0 C7 1.516(13) . ? O01Z H01R 0.8695 . ? O01Z H01S 0.8966 . ? C020 H020 0.9500 . ? C021 H021 0.9500 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C4 C5 1.51(2) . ? C023 H023 0.9500 . ? C023 C024 1.396(14) . ? C024 H024 0.9500 . ? C025 H025 0.9500 . ? C025 C027 1.378(12) . ? C026 C6 1.546(13) . ? C026 C1E 1.593(12) . ? C026 C6A 1.527(13) . ? C026 C25 1.534(15) . ? C026 C24 1.575(15) . ? C026 C23 1.541(15) . ? C027 H027 0.9500 . ? C028 C22 1.555(14) . ? C028 C21 1.551(14) . ? C028 C20 1.551(14) . ? C028 C1B 1.536(14) . ? C028 C1C 1.544(14) . ? C028 C1D 1.535(14) . ? C029 H02A 0.9900 . ? C029 H02B 0.9900 . ? C029 C02A 1.516(15) . ? C02A H02C 0.9900 . ? C02A H02D 0.9900 . ? C02A C02K 1.515(14) . ? C02B H02N 0.9900 . ? C02B H02O 0.9900 . ? C02B C02L 1.458(16) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C02D H02E 0.9800 . ? C02D H02F 0.9800 . ? C02D H02G 0.9800 . ? C02E H02H 0.9800 . ? C02E H02I 0.9800 . ? C02E H02J 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C10 C13 1.513(15) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C8 C13 1.469(14) . ? C02I H02S 0.9900 . ? C02I H02T 0.9900 . ? C02I O02P 1.377(13) . ? C02I C02S 1.517(15) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C02K H02K 0.9800 . ? C02K H02L 0.9800 . ? C02K H02M 0.9800 . ? C02L H02P 0.9800 . ? C02L H02Q 0.9800 . ? C02L H02R 0.9800 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C12 1.461(19) . ? C9 C14 1.52(2) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? O02P H02U 0.8398 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C02S H02V 0.9800 . ? C02S H02W 0.9800 . ? C02S H02X 0.9800 . ? O1 H1 0.8404 . ? O1 C0AA 1.36(3) . ? C0AA H0AA 0.9900 . ? C0AA H0AB 0.9900 . ? C0AA C11 1.57(4) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C1AA H1AD 0.9900 . ? C1AA H1AE 0.9900 . ? C1AA O3 1.456(17) . ? C1AA C3 1.502(18) . ? O3 H3 0.8396 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C1A H1AA 0.9800 . ? C1A H1AB 0.9800 . ? C1A H1AC 0.9800 . ? C1B H1BA 0.9800 . ? C1B H1BB 0.9800 . ? C1B H1BC 0.9800 . ? C1C H1CA 0.9800 . ? C1C H1CB 0.9800 . ? C1C H1CC 0.9800 . ? C1D H1DA 0.9800 . ? C1D H1DB 0.9800 . ? C1D H1DC 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C1E H1EA 0.9800 . ? C1E H1EB 0.9800 . ? C1E H1EC 0.9800 . ? C6A H6AA 0.9800 . ? C6A H6AB 0.9800 . ? C6A H6AC 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O00J H00G O012 0.87 1.98 2.816(12) 159.6 . O012 H012 Cl02 0.84 2.25 3.080(10) 167.4 . O01Z H01R O012 0.87 2.09 2.930(15) 162.8 . O01Z H01S O1 0.90 1.75 2.65(2) 176.6 . O02P H02U O01Z 0.84 1.97 2.812(16) 174.4 . O1 H1 O3 0.84 1.80 2.63(3) 169.1 . O3 H3 Cl02 0.84 2.28 3.121(17) 175.0 . 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 N2 N00E N00D 175.5(5) 3_666 . . . ? Ir1 N2 C01F C01H 0.5(9) 3_666 . . . ? Ir1 N2 C01F C020 -176.4(5) 3_666 . . . ? Ir1 N3 C00Q C00S -8.0(9) . . . . ? Ir1 N3 C00Q C023 176.3(7) . . . . ? Ir1 N3 C01B C01V -178.8(7) . . . . ? Ir1 N1 C00F C016 0.2(9) . . . . ? Ir1 N1 C00F C01G 179.4(5) . . . . ? Ir1 N4 C00S C00Q 14.1(8) . . . . ? Ir1 N4 C00S C010 -169.5(6) . . . . ? Ir1 N4 C00T C00W 171.8(6) . . . . ? Ir1 C2 C01H C01F 0.0(9) 3_666 . . . ? Ir1 C2 C01H C01Q 177.5(6) 3_666 . . . ? Ir1 C2 C01N C00X -176.1(6) 3_666 . . . ? Ir1 C1 C016 C00F 1.7(9) . . . . ? Ir1 C1 C016 C01U -178.5(7) . . . . ? Ir1 C1 C01J C025 177.0(7) . . . . ? O003 C00M C00O C011 -177.6(6) . . . . ? O003 C00M C00O C019 -1.4(11) . . . . ? O003 C00M C00Z C00U 179.1(7) . . . . ? O003 C00M C00Z C01A 6.0(11) . . . . ? O003 C8 C13 C10 -174.8(13) . . . . ? O004 C014 C01C C015 -178.3(7) . . . . ? O004 C014 C01C C01R 7.0(12) . . . . ? O004 C014 C01E C01A -8.8(12) . . . . ? O004 C014 C01E C01K 177.0(7) . . . . ? O004 C0 C7 N00D -75.3(13) . . . . ? O005 C00I C00N N00B 77.5(9) . . . . ? O005 C00L C01X C013 -171.5(7) . . . . ? O005 C00L C01X C019 11.7(12) . . . . ? N2 C01F C01H C2 -0.3(10) . . . . ? N2 C01F C01H C01Q -177.8(7) . . . . ? N2 C01F C020 N00D 0.0(9) . . . . ? N3 C00Q C00S N4 -4.2(10) . . . . ? N3 C00Q C00S C010 179.6(7) . . . . ? N3 C00Q C023 C024 3.6(14) . . . . ? N3 C01B C01V C024 1.6(15) . . . . ? O008 C029 C02A C02K -177.2(9) . . . . ? N009 N1 C00F C016 -179.2(7) . . . . ? N009 N1 C00F C01G -0.1(9) . . . . ? N009 N00B C00N C00I -136.2(8) . . . . ? N009 N00B C01G C00F -0.1(9) . . . . ? N1 N009 N00B C00N -172.5(6) . . . . ? N1 N009 N00B C01G 0.1(8) . . . . ? N1 C00F C016 C1 -1.2(11) . . . . ? N1 C00F C016 C01U 179.0(8) . . . . ? N1 C00F C01G N00B 0.1(9) . . . . ? N00B N009 N1 Ir1 -179.4(5) . . . . ? N00B N009 N1 C00F 0.0(8) . . . . ? N4 C00S C010 C01D -2.9(11) . . . . ? N4 C00T C00W C01D -3.2(13) . . . . ? N00D C4 C5 O004 85(4) . . . . ? N00E N2 C01F C01H 177.3(6) . . . . ? N00E N2 C01F C020 0.5(9) . . . . ? N00E N00D C020 C01F -0.5(9) . . . . ? N00E N00D C4 C5 -152(3) . . . . ? N00E N00D C7 C0 -61.6(14) . . . . ? C00F C016 C01U C027 -179.3(9) . . . . ? C00G C00L C01X C013 8.3(12) . . . . ? C00G C00L C01X C019 -168.5(8) . . . . ? C2 C01H C01Q C021 -0.7(13) . . . . ? C00I O005 C00L C00G -70.6(9) . . . . ? C00I O005 C00L C01X 109.2(8) . . . . ? C1 C016 C01U C027 1.0(14) . . . . ? C1 C01J C025 C027 1.4(15) . . . . ? C00L O005 C00I C00N -162.3(7) . . . . ? C00L C00G C00R C00P -119.9(9) . . . . ? C00L C00G C01I C018 2.8(13) . . . . ? C00M O003 C8 C13 -170.1(11) . . . . ? C00M O003 C12 C9 104(2) . . . . ? C00M C00O C011 C00V -0.6(11) . . . . ? C00M C00O C019 C01X -71.8(10) . . . . ? C00M C00Z C01A C01E 72.3(10) . . . . ? C00N N00B C01G C00F 171.7(7) . . . . ? C00O C00M C00Z C00U 3.2(12) . . . . ? C00O C00M C00Z C01A -170.0(7) . . . . ? C00O C019 C01X C00L 110.6(9) . . . . ? C00O C019 C01X C013 -66.1(10) . . . . ? C00Q N3 C01B C01V -0.4(13) . . . . ? C00Q C00S C010 C01D 173.1(7) . . . . ? C00Q C023 C024 C01V -2.3(16) . . . . ? C00R C00G C00L O005 -9.8(12) . . . . ? C00R C00G C00L C01X 170.4(8) . . . . ? C00R C00G C01I C018 -177.1(8) . . . . ? C00R C00P C01L O008 5.8(11) . . . . ? C00R C00P C01L C00Y -170.9(7) . . . . ? C00R C00P C01W C01O 176.0(8) . . . . ? C00S N4 C00T C00W -1.4(12) . . . . ? C00S C00Q C023 C024 -171.8(9) . . . . ? C00S C010 C01D C00W -1.7(12) . . . . ? C00T N4 C00S C00Q -171.9(7) . . . . ? C00T N4 C00S C010 4.5(11) . . . . ? C00T C00W C01D C010 4.7(12) . . . . ? C00U C00V C011 C00O 1.0(12) . . . . ? C00U C00V C01M C01T -73.9(10) . . . . ? C00U C00V C01M C02D 166.2(8) . . . . ? C00U C00V C01M C02E 43.2(11) . . . . ? C00U C00Z C01A C01E -100.6(9) . . . . ? C00V C00U C00Z C00M -2.8(12) . . . . ? C00V C00U C00Z C01A 170.2(7) . . . . ? C00Y C017 C01O C01W 4.1(13) . . . . ? C00Y C017 C01O C028 179.2(8) . . . . ? C00Z C00M C00O C011 -1.6(11) . . . . ? C00Z C00M C00O C019 174.6(7) . . . . ? C00Z C00U C00V C011 0.7(12) . . . . ? C00Z C00U C00V C01M 179.4(7) . . . . ? C00Z C01A C01E C014 -124.6(8) . . . . ? C00Z C01A C01E C01K 49.4(10) . . . . ? C011 C00O C019 C01X 104.2(8) . . . . ? C011 C00V C01M C01T 104.7(10) . . . . ? C011 C00V C01M C02D -15.2(12) . . . . ? C011 C00V C01M C02E -138.2(9) . . . . ? C013 C018 C01I C00G 4.7(13) . . . . ? C013 C018 C01P C17 156.8(13) . . . . ? C013 C018 C01P C15 -79.4(14) . . . . ? C013 C018 C01P C16 39.3(13) . . . . ? C013 C018 C01P C18 -103.0(12) . . . . ? C013 C018 C01P C19 9.5(14) . . . . ? C013 C018 C01P C1A 142.0(13) . . . . ? C014 O004 C0 C7 -168.8(7) . . . . ? C014 O004 C5 C4 115(2) . . . . ? C014 C01C C01R C00Y 117.8(9) . . . . ? C014 C01E C01K C01S 2.0(12) . . . . ? C015 C01C C01R C00Y -57.0(10) . . . . ? C015 C01S C026 C6 9.8(14) . . . . ? C015 C01S C026 C1E 125.8(11) . . . . ? C015 C01S C026 C6A -120.2(13) . . . . ? C015 C01S C026 C25 173.0(16) . . . . ? C015 C01S C026 C24 -74.0(16) . . . . ? C015 C01S C026 C23 37.6(17) . . . . ? C016 C00F C01G N00B 179.0(9) . . . . ? C016 C1 C01J C025 -0.7(13) . . . . ? C016 C01U C027 C025 -0.3(14) . . . . ? C017 C00Y C01L O008 177.7(7) . . . . ? C017 C00Y C01L C00P -5.6(12) . . . . ? C017 C00Y C01R C01C 103.0(9) . . . . ? C017 C01O C01W C00P -4.1(12) . . . . ? C017 C01O C028 C22 45.2(15) . . . . ? C017 C01O C028 C21 -70.8(13) . . . . ? C017 C01O C028 C20 138.7(12) . . . . ? C017 C01O C028 C1B 164.5(12) . . . . ? C017 C01O C028 C1C -101.6(13) . . . . ? C017 C01O C028 C1D 24.0(16) . . . . ? C018 C013 C01X C00L -0.4(13) . . . . ? C018 C013 C01X C019 176.5(8) . . . . ? C019 C00O C011 C00V -176.7(7) . . . . ? C01A C01E C01K C01S -172.4(8) . . . . ? C01B N3 C00Q C00S 173.5(7) . . . . ? C01B N3 C00Q C023 -2.2(12) . . . . ? C01B C01V C024 C023 -0.2(16) . . . . ? C01C C014 C01E C01A 169.7(8) . . . . ? C01C C014 C01E C01K -4.4(12) . . . . ? C01C C015 C01S C01K -2.9(13) . . . . ? C01C C015 C01S C026 -178.7(8) . . . . ? C01E C014 C01C C015 3.2(12) . . . . ? C01E C014 C01C C01R -171.6(8) . . . . ? C01E C01K C01S C015 1.6(13) . . . . ? C01E C01K C01S C026 177.5(8) . . . . ? C01F N2 N00E N00D -0.7(8) . . . . ? C01F C01H C01Q C021 176.5(8) . . . . ? C01G N00B C00N C00I 52.4(11) . . . . ? C01G C00F C016 C1 179.9(10) . . . . ? C01G C00F C016 C01U 0.2(16) . . . . ? C01H C2 C01N C00X -2.4(11) . . . . ? C01H C01F C020 N00D -175.8(9) . . . . ? C01H C01Q C021 C00X -2.2(13) . . . . ? C01I C00G C00L O005 170.3(7) . . . . ? C01I C00G C00L C01X -9.5(12) . . . . ? C01I C00G C00R C00P 60.1(11) . . . . ? C01I C018 C01P C17 -27.4(15) . . . . ? C01I C018 C01P C15 96.5(13) . . . . ? C01I C018 C01P C16 -144.8(11) . . . . ? C01I C018 C01P C18 72.8(12) . . . . ? C01I C018 C01P C19 -174.6(11) . . . . ? C01I C018 C01P C1A -42.1(14) . . . . ? C01J C1 C016 C00F 179.8(7) . . . . ? C01J C1 C016 C01U -0.5(13) . . . . ? C01J C025 C027 C01U -0.9(15) . . . . ? C01K C01S C026 C6 -165.8(11) . . . . ? C01K C01S C026 C1E -49.8(12) . . . . ? C01K C01S C026 C6A 64.2(14) . . . . ? C01K C01S C026 C25 -2.6(19) . . . . ? C01K C01S C026 C24 110.3(15) . . . . ? C01K C01S C026 C23 -138.1(16) . . . . ? C01L O008 C029 C02A -93.4(9) . . . . ? C01L C00P C00R C00G 80.6(10) . . . . ? C01L C00P C01W C01O -0.6(12) . . . . ? C01L C00Y C017 C01O 0.6(12) . . . . ? C01L C00Y C01R C01C -67.3(9) . . . . ? C01M C00V C011 C00O -177.6(7) . . . . ? C01N C2 C01H C01F -174.6(7) . . . . ? C01N C2 C01H C01Q 2.9(11) . . . . ? C01N C00X C021 C01Q 2.7(13) . . . . ? C01P C018 C01I C00G -171.3(8) . . . . ? C01R C00Y C017 C01O -170.0(8) . . . . ? C01R C00Y C01L O008 -11.5(11) . . . . ? C01R C00Y C01L C00P 165.2(7) . . . . ? C01S C015 C01C C014 0.7(12) . . . . ? C01S C015 C01C C01R 175.8(8) . . . . ? C01W C00P C00R C00G -95.8(10) . . . . ? C01W C00P C01L O008 -177.7(7) . . . . ? C01W C00P C01L C00Y 5.6(12) . . . . ? C01W C01O C028 C22 -139.9(13) . . . . ? C01W C01O C028 C21 104.1(12) . . . . ? C01W C01O C028 C20 -46.3(14) . . . . ? C01W C01O C028 C1B -20.5(15) . . . . ? C01W C01O C028 C1C 73.4(13) . . . . ? C01W C01O C028 C1D -161.0(13) . . . . ? C01X C013 C018 C01I -6.0(13) . . . . ? C01X C013 C018 C01P 170.0(8) . . . . ? C0 O004 C014 C01C 101.6(9) . . . . ? C0 O004 C014 C01E -79.8(9) . . . . ? C020 N00D N00E N2 0.7(9) . . . . ? C020 N00D C4 C5 23(5) . . . . ? C020 N00D C7 C0 129.3(10) . . . . ? C020 C01F C01H C2 175.1(9) . . . . ? C020 C01F C01H C01Q -2.4(16) . . . . ? C021 C00X C01N C2 -0.3(13) . . . . ? C4 N00D N00E N2 177(2) . . . . ? C4 N00D C020 C01F -175(3) . . . . ? C023 C00Q C00S N4 171.3(8) . . . . ? C023 C00Q C00S C010 -4.9(13) . . . . ? C028 C01O C01W C00P -179.4(8) . . . . ? C029 O008 C01L C00P 110.1(9) . . . . ? C029 O008 C01L C00Y -73.2(10) . . . . ? C8 O003 C00M C00O -89.0(10) . . . . ? C8 O003 C00M C00Z 95.0(10) . . . . ? C5 O004 C014 C01C 50(2) . . . . ? C5 O004 C014 C01E -131(2) . . . . ? C7 N00D N00E N2 -169.1(8) . . . . ? C7 N00D C020 C01F 169.7(8) . . . . ? C12 O003 C00M C00O -117.6(13) . . . . ? C12 O003 C00M C00Z 66.3(13) . . . . ? C14 C9 C12 O003 173(2) . . . . ? 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 -0.083 0.055 0.417 20.3 1.5 ? 2 0.083 -0.055 0.583 20.3 1.6 ? 3 -0.083 0.445 0.917 20.3 1.5 ? 4 0.083 0.555 0.083 20.3 1.6 ? 5 0.152 0.050 0.258 102.0 25.9 ? 6 0.152 0.450 0.758 102.0 25.9 ? 7 0.221 0.100 0.600 11.1 1.5 ? 8 0.221 0.400 0.100 11.1 1.6 ? 9 0.273 0.740 0.534 10.6 0.0 ? 10 0.273 0.760 0.034 10.6 0.0 ? 11 0.497 0.160 0.511 16.5 1.6 ? 12 0.497 0.340 0.011 16.5 1.6 ? 13 0.503 0.660 0.989 16.5 1.4 ? 14 0.503 0.840 0.489 16.5 1.4 ? 15 0.727 0.240 0.966 10.6 0.0 ? 16 0.727 0.260 0.466 10.6 0.0 ? 17 0.779 0.600 0.900 11.1 1.5 ? 18 0.779 0.900 0.400 11.1 1.5 ? 19 0.848 -0.050 0.742 102.0 25.4 ? 20 0.848 0.550 0.242 102.0 25.5 ?