#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:34:01 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270117 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708600.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_7708600 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 'C164 H184 Ir2 N16 O8, 2(Cl), 2(C H2 Cl2)' _chemical_formula_sum 'C166 H188 Cl6 Ir2 N16 O8' _chemical_formula_weight 3132.41 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_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 97.424(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 19.9988(10) _cell_length_b 16.5267(8) _cell_length_c 29.1477(13) _cell_measurement_reflns_used 9993 _cell_measurement_temperature 148.0 _cell_measurement_theta_max 26.25 _cell_measurement_theta_min 2.22 _cell_volume 9553.0(8) _computing_cell_refinement 'APEX3 v.2017.3_0 (Bruker AXS, 2017)' _computing_data_collection 'APEX3 v.2017.3_0 (Bruker AXS, 2017)' _computing_data_reduction 'SAINT v8.38A (Bruker AXS, 2016)' _computing_molecular_graphics 'Olex2 (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 _diffrn_detector 'PHOTON III area detector' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type mixed-mode _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device 'three-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 0.0432 _diffrn_reflns_av_unetI/netI 0.0665 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 44998 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.050 _diffrn_reflns_theta_max 25.050 _diffrn_reflns_theta_min 1.633 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms 3.0' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.526 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.4956 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0888 before and 0.0429 after correction. The Ratio of minimum to maximum transmission is 0.6649. The \l/2 correction factor is Not present.' _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.089 _exptl_crystal_description plate _exptl_crystal_F_000 3232 _exptl_crystal_preparation Luminescent _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH2Cl2' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.03 _refine_diff_density_max 3.116 _refine_diff_density_min -1.100 _refine_diff_density_rms 0.110 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 889 _refine_ls_number_reflns 16802 _refine_ls_number_restraints 65 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.1035 _refine_ls_R_factor_gt 0.0701 _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^)+(0.0721P)^2^+55.2001P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1673 _refine_ls_wR_factor_ref 0.1838 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11655 _reflns_number_total 16802 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03579g2.cif _cod_data_source_block v864_full _cod_database_code 7708600 _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 0.956 _shelx_estimated_absorpt_t_min 0.730 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C3-C0 = C1AA-C0AA 1.54 with sigma of 0.01 C1AA-C022 \\sim C022-C0 with sigma of 0.02 C6-C02E \\sim C9-C02E \\sim C7-C02E \\sim C4-C02E \\sim C5-C02E \\sim C8-C02E with sigma of 0.02 C21-C10B \\sim C22-C10B with sigma of 0.02 C21-C10B \\sim C22-C10B \\sim C10-C10B with sigma of 0.02 C13-C02C \\sim C16-C02C \\sim C14-C02C \\sim C11-C02C \\sim C12-C02C \\sim C15-C02C with sigma of 0.02 C1D-C1B \\sim C20-C18 \\sim C20-C17 \\sim C1D-C1A \\sim C1D-C1C \\sim C20-C19 with sigma of 0.02 C20-C021 \\sim C1D-C021 with sigma of 0.02 C1E-C10A \\sim C21-C10B \\sim C10B-C10 \\sim C10A-C1F \\sim C1G-C10A \\sim C22-C10B with sigma of 0.02 C10A-C017 \\sim C10B-C017 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C0) = Uanis(C1AA) = Uanis(C0AA) = Uanis(C3) Uanis(C1AA) = Uanis(C0) = Uanis(C0AA) = Uanis(C3) = Uanis(C022) Uanis(C8) = Uanis(C5) = Uanis(C4) = Uanis(C7) = Uanis(C9) = Uanis(C6) Uanis(C15) = Uanis(C12) = Uanis(C11) = Uanis(C14) = Uanis(C16) = Uanis(C13) Uanis(C1A) = Uanis(C17) = Uanis(C1B) = Uanis(C18) = Uanis(C1C) = Uanis(C19) = Uanis(C1D) = Uanis(C20) Uanis(C10B) = Uanis(C21) = Uanis(C22) = Uanis(C10) = Uanis(C1E) = Uanis(C10A) = Uanis(C1F) = Uanis(C1G) Uanis(Cl03) = Uanis(Cl00) 4. Others Fixed Sof: H02C(0.4) H02D(0.4) H02A(0.6) H02B(0.6) C20(0.63) C13(0.6) H13A(0.6) H13B(0.6) H13C(0.6) C10B(0.63) C0(0.4) H0A(0.4) H0B(0.4) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C0AA(0.6) H0AA(0.6) H0AB(0.6) H0AC(0.6) C12(0.6) H12A(0.6) H12B(0.6) H12C(0.6) C18(0.63) H18A(0.63) H18B(0.63) H18C(0.63) C17(0.63) H17A(0.63) H17B(0.63) H17C(0.63) C21(0.63) H21A(0.63) H21B(0.63) H21C(0.63) C11(0.4) H11A(0.4) H11B(0.4) H11C(0.4) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C22(0.63) H22A(0.63) H22B(0.63) H22C(0.63) C19(0.63) H19A(0.63) H19B(0.63) H19C(0.63) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C1AA(0.6) H1AA(0.6) H1AB(0.6) C3(0.4) H3A(0.4) H3B(0.4) H3C(0.4) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C10(0.63) H10A(0.63) H10B(0.63) H10C(0.63) C14(0.6) H14A(0.6) H14B(0.6) H14C(0.6) C15(0.4) H15A(0.4) H15B(0.4) H15C(0.4) C16(0.4) H16A(0.4) H16B(0.4) H16C(0.4) C1A(0.37) H1AC(0.37) H1AD(0.37) H1AE(0.37) C1B(0.37) H1BA(0.37) H1BB(0.37) H1BC(0.37) C1C(0.37) H1CA(0.37) H1CB(0.37) H1CC(0.37) C1D(0.37) C1E(0.37) H1EA(0.37) H1EB(0.37) H1EC(0.37) C10A(0.37) C1F(0.37) H1FA(0.37) H1FB(0.37) H1FC(0.37) C1G(0.37) H1GA(0.37) H1GB(0.37) H1GC(0.37) 5.a Secondary CH2 refined with riding coordinates: C00K(H00A,H00B), C00R(H00C,H00D), C00Y(H00E,H00F), C018(H01A,H01B), C01C(H01E, H01F), C01F(H01H,H01I), C01H(H01K,H01L), C01K(H01Q,H01R), C01S(H01T,H01U), C01U(H01W,H01X), C022(H02C,H02D), C022(H02A,H02B), C0(H0A,H0B), C02L(H02G, H02H), C1AA(H1AA,H1AB) 5.b Aromatic/amide H refined with riding coordinates: C00N(H00N), C00O(H00O), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010), C011(H011), C01A(H01C), C01B(H01D), C01E(H01G), C01G(H01J), C01I(H01M), C01L(H01S), C01T(H01V), C01V(H01Y), C01W(H01Z), C01Z(H01), C020(H020), C023(H023), C025(H025), C026(H026), C02A(H02E), C02D(H02F) 5.c Idealised Me refined as rotating group: C01J(H01N,H01O,H01P), C13(H13A,H13B,H13C), C4(H4A,H4B,H4C), C0AA(H0AA,H0AB, H0AC), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C21(H21A, H21B,H21C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A, H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C15(H15A, H15B,H15C), C16(H16A,H16B,H16C), C1A(H1AC,H1AD,H1AE), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB, H1GC) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; v864_full.res created by SHELXL-2014/7 TITL v864_full_a.res in P2(1)/c REM Old TITL v864_full in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.248, Rweak 0.020, Alpha 0.043 REM 1.074 for 662 systematic absences, Orientation as input REM Formula found by SHELXT: C85 N14 O9 Cl2 Ir CELL 0.71073 19.9988 16.5267 29.1477 90 97.424 90 ZERR 2 0.001 0.0008 0.0013 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl Ir N O UNIT 332 376 12 4 32 16 DFIX 1.54 0.01 C3 C0 C1AA C0AA SADI C1AA C022 C022 C0 SADI C6 C02E C9 C02E C7 C02E C4 C02E C5 C02E C8 C02E SADI C21 C10B C22 C10B SADI C21 C10B C22 C10B C10 C10B SADI C13 C02C C16 C02C C14 C02C C11 C02C C12 C02C C15 C02C SADI C1D C1B C20 C18 C20 C17 C1D C1A C1D C1C C20 C19 SADI C20 C021 C1D C021 SADI C1E C10A C21 C10B C10B C10 C10A C1F C1G C10A C22 C10B SADI C10A C017 C10B C017 EADP C0 C1AA C0AA C3 EADP C1AA C0 C0AA C3 C022 EADP C8 C5 C4 C7 C9 C6 EADP C15 C12 C11 C14 C16 C13 EADP C1A C17 C1B C18 C1C C19 C1D C20 EADP C10B C21 C22 C10 C1E C10A C1F C1G EADP Cl03 Cl00 L.S. 8 PLAN 20 SIZE 0.22 0.16 0.03 TEMP -125.15 CONF list 4 MORE -1 BOND $H ABIN fmap 2 53 acta OMIT -2 50.1 OMIT 0 1 1 REM REM REM WGHT 0.072100 55.200100 FVAR 0.18976 IR1 4 0.585385 0.278507 0.437566 11.00000 0.07225 0.02744 = 0.03243 -0.00328 0.00900 0.00199 CL02 3 0.400968 0.900121 0.323767 11.00000 0.16179 0.06902 = 0.05922 0.00473 0.02210 0.00937 CL03 3 0.135134 0.808326 0.456112 11.00000 0.11596 0.12283 = 0.21240 -0.01205 0.00962 -0.02302 O004 6 0.644639 0.795840 0.324262 11.00000 0.04499 0.03737 = 0.03483 0.01168 0.00429 0.00391 CL00 3 0.111336 0.669970 0.512638 11.00000 0.11596 0.12283 = 0.21240 -0.01205 0.00962 -0.02302 O006 6 0.612838 0.860661 0.434636 11.00000 0.04595 0.02826 = 0.04124 -0.00664 0.00559 0.00479 O007 6 0.692195 0.593946 0.326927 11.00000 0.05983 0.04202 = 0.03092 -0.00306 0.00258 -0.00114 O008 6 0.686252 0.660546 0.423977 11.00000 0.07436 0.04018 = 0.03467 0.00800 -0.01730 -0.00756 N2 5 0.437078 0.785613 0.507210 11.00000 0.06231 0.02342 = 0.04421 -0.00552 0.01286 0.01018 N3 5 0.490588 0.339945 0.433820 11.00000 0.06400 0.03610 = 0.02962 0.00108 0.00694 -0.00936 N1 5 0.617334 0.344357 0.386015 11.00000 0.06331 0.03243 = 0.03000 -0.00617 0.00651 0.00583 N4 5 0.521627 0.203003 0.391543 11.00000 0.06291 0.03369 = 0.03118 -0.01346 0.00529 0.00915 N00D 5 0.472555 0.862794 0.458391 11.00000 0.05541 0.03499 = 0.03621 0.00154 0.01733 0.01191 N00E 5 0.591893 0.408713 0.363757 11.00000 0.06346 0.03375 = 0.02873 -0.00224 -0.00148 -0.00300 N00F 5 0.634983 0.423161 0.332663 11.00000 0.06988 0.03987 = 0.02799 -0.00189 0.01336 -0.00856 N00G 5 0.476224 0.849989 0.504321 11.00000 0.06790 0.02964 = 0.05128 0.00040 0.01296 0.00344 C2 1 0.360149 0.658011 0.510500 11.00000 0.05151 0.02800 = 0.03589 -0.00001 0.00681 0.01706 C00I 1 0.712547 0.914900 0.407079 11.00000 0.05587 0.02579 = 0.03812 0.00164 0.00732 0.00747 C00J 1 0.439508 0.300525 0.408348 11.00000 0.06575 0.03532 = 0.02718 0.00321 0.00252 -0.00152 C00K 1 0.670167 0.950854 0.364373 11.00000 0.05581 0.03078 = 0.04689 0.00769 0.00074 0.00779 AFIX 23 H00A 2 0.622951 0.931870 0.362591 11.00000 -1.20000 H00B 2 0.670354 1.010662 0.366301 11.00000 -1.20000 AFIX 0 C1 1 0.671440 0.217783 0.430057 11.00000 0.08404 0.02631 = 0.03972 -0.00785 0.00960 -0.00999 C00M 1 0.683380 0.866986 0.438279 11.00000 0.05499 0.02755 = 0.04136 -0.00100 0.00582 0.00112 C00N 1 0.433007 0.809178 0.433208 11.00000 0.06055 0.03502 = 0.03268 -0.00355 0.00690 0.00810 AFIX 43 H00N 2 0.423035 0.806689 0.400476 11.00000 -1.20000 AFIX 0 C00O 1 0.476713 0.409900 0.452723 11.00000 0.05441 0.03248 = 0.05093 -0.00651 0.01544 -0.00676 AFIX 43 H00O 2 0.512266 0.438630 0.470429 11.00000 -1.20000 AFIX 0 C00P 1 0.410121 0.758686 0.465201 11.00000 0.05789 0.03174 = 0.03679 -0.00340 0.01102 0.01040 C00Q 1 0.364840 0.689294 0.465594 11.00000 0.04769 0.03012 = 0.03062 0.00387 0.00301 0.01055 C00R 1 0.511571 0.931099 0.442189 11.00000 0.06604 0.03055 = 0.05400 0.00500 0.02349 0.01219 AFIX 23 H00C 2 0.503861 0.932657 0.407960 11.00000 -1.20000 H00D 2 0.494168 0.982328 0.453674 11.00000 -1.20000 AFIX 0 C00S 1 0.698198 0.149329 0.454431 11.00000 0.08828 0.02540 = 0.05282 -0.00299 0.00001 -0.00961 AFIX 43 H00S 2 0.675885 0.126912 0.478343 11.00000 -1.20000 AFIX 0 C00T 1 0.781510 0.925150 0.413336 11.00000 0.05606 0.02912 = 0.05174 -0.00586 -0.00490 -0.00680 AFIX 43 H00T 2 0.800848 0.958266 0.391886 11.00000 -1.20000 AFIX 0 C00U 1 0.776433 0.863653 0.256866 11.00000 0.05206 0.05951 = 0.03460 0.01455 0.01189 0.01054 AFIX 43 H00U 2 0.803161 0.842604 0.234963 11.00000 -1.20000 AFIX 0 C00V 1 0.413211 0.442458 0.447770 11.00000 0.06856 0.03606 = 0.04442 -0.00387 0.00912 0.00820 AFIX 43 H00V 2 0.405962 0.493199 0.461627 11.00000 -1.20000 AFIX 0 C00W 1 0.328869 0.657767 0.426089 11.00000 0.06466 0.04131 = 0.03277 0.00559 0.00666 0.01417 AFIX 43 H00W 2 0.333974 0.680211 0.396738 11.00000 -1.20000 AFIX 0 C00X 1 0.700228 0.923946 0.322354 11.00000 0.04651 0.03126 = 0.03971 0.00775 0.00049 0.01028 C00Y 1 0.583996 0.926700 0.457095 11.00000 0.08747 0.02497 = 0.04866 -0.00056 0.03007 0.00392 AFIX 23 H00E 2 0.605618 0.977979 0.449430 11.00000 -1.20000 H00F 2 0.592304 0.919174 0.491050 11.00000 -1.20000 AFIX 0 C00Z 1 0.359469 0.402591 0.422900 11.00000 0.06522 0.05527 = 0.03074 0.00108 0.00516 0.00862 AFIX 43 H00Z 2 0.315130 0.424248 0.420188 11.00000 -1.20000 AFIX 0 C010 1 0.317660 0.593533 0.512437 11.00000 0.05419 0.03196 = 0.03726 -0.00217 0.00575 0.01115 AFIX 43 H010 2 0.313401 0.570388 0.541752 11.00000 -1.20000 AFIX 0 C011 1 0.280454 0.560466 0.473299 11.00000 0.06811 0.03005 = 0.04263 -0.00028 0.00510 0.00542 AFIX 43 H011 2 0.251730 0.515552 0.476397 11.00000 -1.20000 AFIX 0 C012 1 0.675399 0.318421 0.370437 11.00000 0.07065 0.04520 = 0.03494 -0.00183 0.01397 0.01637 C013 1 0.730217 0.811863 0.275040 11.00000 0.04378 0.04474 = 0.02832 0.00770 0.00037 0.00741 C014 1 0.741947 0.687038 0.500411 11.00000 0.07940 0.03728 = 0.03609 0.00496 -0.00161 -0.01148 C015 1 0.372761 0.329104 0.401845 11.00000 0.07455 0.04700 = 0.02885 0.00403 -0.00748 0.01021 C016 1 0.759412 0.621366 0.331936 11.00000 0.06762 0.02977 = 0.03103 -0.00268 0.00537 0.00093 C017 1 0.824288 0.890196 0.448919 11.00000 0.06429 0.02451 = 0.05494 -0.00137 -0.01215 -0.00362 C018 1 0.569488 0.657526 0.394143 11.00000 0.07814 0.03734 = 0.04457 0.00359 0.00182 0.00041 AFIX 23 H01A 2 0.582079 0.655546 0.362412 11.00000 -1.20000 H01B 2 0.565002 0.715084 0.402647 11.00000 -1.20000 AFIX 0 C019 1 0.690861 0.843904 0.305483 11.00000 0.03051 0.04758 = 0.03750 0.01551 0.00417 0.00507 C01A 1 0.284933 0.592870 0.429166 11.00000 0.07344 0.04939 = 0.02905 -0.00071 -0.00161 0.00746 AFIX 43 H01C 2 0.258945 0.571332 0.402357 11.00000 -1.20000 AFIX 0 C01B 1 0.490443 0.086696 0.345742 11.00000 0.13237 0.03604 = 0.03276 -0.00798 0.00655 -0.00357 AFIX 43 H01D 2 0.503789 0.037785 0.332408 11.00000 -1.20000 AFIX 0 C01C 1 0.730751 0.721207 0.264789 11.00000 0.05872 0.04592 = 0.03515 -0.00197 0.00414 0.01146 AFIX 23 H01E 2 0.684858 0.698801 0.264876 11.00000 -1.20000 H01F 2 0.744428 0.712175 0.233740 11.00000 -1.20000 AFIX 0 C01D 1 0.455958 0.226440 0.385812 11.00000 0.08954 0.03230 = 0.02392 0.00561 0.00241 -0.00320 C01E 1 0.794847 0.670542 0.534038 11.00000 0.08681 0.03732 = 0.03195 0.00764 -0.01543 -0.01988 AFIX 43 H01G 2 0.797561 0.698485 0.562701 11.00000 -1.20000 AFIX 0 C01F 1 0.677070 0.538936 0.289829 11.00000 0.07704 0.04592 = 0.02755 0.00056 -0.00276 -0.01004 AFIX 23 H01H 2 0.716686 0.504072 0.287310 11.00000 -1.20000 H01I 2 0.666602 0.569196 0.260467 11.00000 -1.20000 AFIX 0 C01G 1 0.537897 0.134989 0.370469 11.00000 0.08395 0.03328 = 0.03653 -0.00864 -0.00080 -0.00046 AFIX 43 H01J 2 0.584000 0.119701 0.372754 11.00000 -1.20000 AFIX 0 C01H 1 0.697004 0.759541 0.502873 11.00000 0.07745 0.04181 = 0.03868 0.00641 -0.00728 -0.01613 AFIX 23 H01K 2 0.698318 0.778054 0.535280 11.00000 -1.20000 H01L 2 0.649839 0.745933 0.490672 11.00000 -1.20000 AFIX 0 C01I 1 0.871449 0.614645 0.371195 11.00000 0.07240 0.04078 = 0.06389 -0.00978 -0.02776 0.01476 AFIX 43 H01M 2 0.901947 0.595167 0.396476 11.00000 -1.20000 AFIX 0 C01J 1 0.501923 0.615054 0.394832 11.00000 0.07343 0.05131 = 0.07710 -0.00575 -0.00396 0.00351 AFIX 137 H01N 2 0.467403 0.642113 0.373239 11.00000 -1.50000 H01O 2 0.489110 0.617327 0.426142 11.00000 -1.50000 H01P 2 0.505838 0.558431 0.385557 11.00000 -1.50000 AFIX 0 C01K 1 0.624542 0.618824 0.427191 11.00000 0.08973 0.03494 = 0.04373 0.00817 -0.00880 -0.01430 AFIX 23 H01Q 2 0.613178 0.622064 0.459206 11.00000 -1.20000 H01R 2 0.629216 0.561067 0.419175 11.00000 -1.20000 AFIX 0 C01L 1 0.757124 0.114587 0.443555 11.00000 0.08827 0.03515 = 0.06452 -0.00808 -0.00312 0.02329 AFIX 43 H01S 2 0.774730 0.068765 0.460730 11.00000 -1.20000 AFIX 0 C01M 1 0.404715 0.181267 0.360989 11.00000 0.08001 0.04591 = 0.03451 0.00084 -0.01002 -0.00354 C01N 1 0.705937 0.247555 0.394870 11.00000 0.09317 0.03289 = 0.04253 -0.00244 0.01104 0.00713 C01O 1 0.785130 0.583868 0.451921 11.00000 0.10094 0.02908 = 0.03446 0.00910 -0.01447 0.00391 C01P 1 0.724203 0.825871 0.473150 11.00000 0.06585 0.03653 = 0.03175 -0.00296 -0.00578 -0.00664 C01Q 1 0.805232 0.592408 0.368223 11.00000 0.07953 0.02968 = 0.04058 -0.00210 -0.01264 0.00521 C01R 1 0.784133 0.943818 0.269817 11.00000 0.04511 0.05182 = 0.05424 0.01574 0.01057 0.00479 C01S 1 0.618131 0.487685 0.297702 11.00000 0.07447 0.04831 = 0.02586 0.00488 -0.00787 -0.00672 AFIX 23 H01T 2 0.582719 0.522777 0.307875 11.00000 -1.20000 H01U 2 0.599364 0.462368 0.268028 11.00000 -1.20000 AFIX 0 C01T 1 0.847441 0.696491 0.305395 11.00000 0.07579 0.03829 = 0.05417 0.00430 0.00642 0.01288 AFIX 43 H01V 2 0.861572 0.733839 0.283813 11.00000 -1.20000 AFIX 0 C01U 1 0.780315 0.540070 0.405401 11.00000 0.10999 0.03916 = 0.03870 0.00707 -0.00763 0.00324 AFIX 23 H01W 2 0.807463 0.489852 0.409110 11.00000 -1.20000 H01X 2 0.732819 0.524614 0.395483 11.00000 -1.20000 AFIX 0 C01V 1 0.687047 0.368769 0.335700 11.00000 0.07580 0.05480 = 0.04365 -0.00764 0.01660 0.00587 AFIX 43 H01Y 2 0.723176 0.366816 0.317530 11.00000 -1.20000 AFIX 0 C01W 1 0.424728 0.108455 0.340277 11.00000 0.11006 0.03970 = 0.03683 0.00081 0.00140 -0.00661 AFIX 43 H01Z 2 0.392004 0.075386 0.322712 11.00000 -1.20000 AFIX 0 C01Y 1 0.896612 0.665421 0.338270 11.00000 0.06914 0.03557 = 0.06413 -0.00443 -0.01514 0.02216 C01Z 1 0.838083 0.571912 0.486088 11.00000 0.08975 0.03587 = 0.04192 0.01350 -0.01551 0.00730 AFIX 43 H01 2 0.871463 0.533142 0.481092 11.00000 -1.20000 AFIX 0 C020 1 0.793780 0.840179 0.478231 11.00000 0.06070 0.04396 = 0.05330 0.00391 -0.02708 -0.00777 AFIX 43 H020 2 0.821374 0.814375 0.502943 11.00000 -1.20000 AFIX 0 C021 1 0.845051 0.613848 0.527548 11.00000 0.10025 0.04537 = 0.03697 0.01916 -0.01634 -0.00107 C022 1 0.575467 0.811693 0.304479 11.00000 0.05359 0.05686 = 0.05904 0.00894 0.00200 0.00985 PART 2 AFIX 23 H02C 2 0.567079 0.870743 0.303974 10.40000 -1.20000 H02D 2 0.544252 0.786148 0.323910 10.40000 -1.20000 AFIX 23 PART 0 PART 1 H02A 2 0.570766 0.869464 0.295669 10.60000 -1.20000 H02B 2 0.545079 0.800832 0.328019 10.60000 -1.20000 AFIX 0 PART 0 C023 1 0.745806 0.972126 0.303777 11.00000 0.05157 0.03861 = 0.05601 0.01059 0.00568 0.00256 AFIX 43 H023 2 0.751679 1.026437 0.314199 11.00000 -1.20000 AFIX 0 C024 1 0.779651 0.678179 0.301070 11.00000 0.05485 0.02684 = 0.03811 -0.00769 0.00976 0.01440 C025 1 0.791210 0.143495 0.409025 11.00000 0.08522 0.04235 = 0.08966 -0.00339 0.03015 0.02661 AFIX 43 H025 2 0.831823 0.118622 0.402631 11.00000 -1.20000 AFIX 0 C026 1 0.322013 0.281720 0.374857 11.00000 0.07243 0.05919 = 0.04140 0.00488 -0.00968 0.00344 AFIX 43 H026 2 0.276622 0.300047 0.370078 11.00000 -1.20000 AFIX 0 C027 1 0.736564 0.641349 0.458714 11.00000 0.09232 0.04178 = 0.03169 0.01291 -0.01398 -0.02425 PART 2 C20 1 0.911060 0.603256 0.563255 10.63000 0.06503 0.06902 = 0.05161 0.01963 -0.01201 0.00875 PART 0 PART 1 C13 1 0.837713 1.082507 0.268687 10.60000 0.08280 0.07961 = 0.09837 0.01620 0.04356 -0.01671 AFIX 137 H13A 2 0.875521 1.112015 0.258298 10.60000 -1.50000 H13B 2 0.844044 1.079337 0.302545 10.60000 -1.50000 H13C 2 0.795489 1.110936 0.258213 10.60000 -1.50000 AFIX 0 PART 0 C02A 1 0.764932 0.210033 0.383611 11.00000 0.08698 0.05340 = 0.05917 0.00388 0.02674 0.01333 AFIX 43 H02E 2 0.786642 0.230072 0.358796 11.00000 -1.20000 AFIX 0 PART 2 C10B 1 0.900859 0.893685 0.454740 10.63000 0.06272 0.05704 = 0.09384 0.00521 -0.02216 -0.01067 PART 0 C02C 1 0.834742 0.997470 0.248510 11.00000 0.05765 0.06017 = 0.09126 0.02726 0.01250 0.00281 C02D 1 0.339135 0.210135 0.356037 11.00000 0.10896 0.05935 = 0.03365 0.00568 -0.01917 -0.01915 AFIX 43 H02F 2 0.304691 0.178896 0.338864 11.00000 -1.20000 AFIX 0 C02E 1 0.971089 0.682368 0.337610 11.00000 0.06160 0.05020 = 0.11351 -0.00423 -0.01639 0.01629 PART 2 C0 1 0.561866 0.777735 0.254670 10.40000 0.05359 0.05686 = 0.05904 0.00894 0.00200 0.00985 AFIX 23 H0A 2 0.598505 0.794517 0.236902 10.40000 -1.20000 H0B 2 0.560997 0.717870 0.255653 10.40000 -1.20000 AFIX 0 PART 0 PART 1 C4 1 0.993331 0.769242 0.328766 10.50000 0.03536 0.07545 = 0.15993 0.00814 -0.00422 0.01125 AFIX 137 H4A 2 0.966295 0.790487 0.300933 10.50000 -1.50000 H4B 2 1.041090 0.769419 0.324362 10.50000 -1.50000 H4C 2 0.986813 0.803295 0.355353 10.50000 -1.50000 AFIX 0 C0AA 1 0.481675 0.776861 0.240249 10.60000 0.05359 0.05686 = 0.05904 0.00894 0.00200 0.00985 AFIX 137 H0AA 2 0.471478 0.747232 0.211059 10.60000 -1.50000 H0AB 2 0.476667 0.835067 0.234361 10.60000 -1.50000 H0AC 2 0.450473 0.759909 0.261719 10.60000 -1.50000 AFIX 0 PART 0 C02L 1 0.169618 0.723961 0.487286 11.00000 0.07692 0.05580 = 0.17278 -0.01426 0.02227 0.00264 AFIX 23 H02G 2 0.190661 0.687956 0.466089 11.00000 -1.20000 H02H 2 0.205538 0.742507 0.511584 11.00000 -1.20000 AFIX 0 PART 1 C12 1 0.802079 1.012631 0.198372 10.60000 0.08280 0.07961 = 0.09837 0.01620 0.04356 -0.01671 AFIX 137 H12A 2 0.757696 1.037617 0.198668 10.60000 -1.50000 H12B 2 0.796917 0.961061 0.181694 10.60000 -1.50000 H12C 2 0.830868 1.048849 0.182895 10.60000 -1.50000 AFIX 0 PART 0 PART 2 C18 1 0.887834 0.569997 0.608024 10.63000 0.06503 0.06902 = 0.05161 0.01963 -0.01201 0.00875 AFIX 137 H18A 2 0.862917 0.612075 0.622363 10.63000 -1.50000 H18B 2 0.927304 0.553760 0.629538 10.63000 -1.50000 H18C 2 0.858518 0.523016 0.600627 10.63000 -1.50000 AFIX 0 C17 1 0.947510 0.684801 0.574891 10.63000 0.06503 0.06902 = 0.05161 0.01963 -0.01201 0.00875 AFIX 137 H17A 2 0.968143 0.703427 0.548053 10.63000 -1.50000 H17B 2 0.982604 0.677459 0.601305 10.63000 -1.50000 H17C 2 0.914848 0.725114 0.582678 10.63000 -1.50000 AFIX 0 C21 1 0.928602 0.808240 0.448950 10.63000 0.06272 0.05704 = 0.09384 0.00521 -0.02216 -0.01067 AFIX 137 H21A 2 0.917493 0.773683 0.474221 10.63000 -1.50000 H21B 2 0.977679 0.810803 0.449646 10.63000 -1.50000 H21C 2 0.908350 0.785664 0.419285 10.63000 -1.50000 AFIX 0 C11 1 0.893902 0.945929 0.234998 10.40000 0.08280 0.07961 = 0.09837 0.01620 0.04356 -0.01671 AFIX 137 H11A 2 0.930848 0.981660 0.228888 10.40000 -1.50000 H11B 2 0.878470 0.914456 0.207140 10.40000 -1.50000 H11C 2 0.909803 0.909072 0.260422 10.40000 -1.50000 AFIX 0 C5 1 0.990259 0.649829 0.290853 10.50000 0.03536 0.07545 = 0.15993 0.00814 -0.00422 0.01125 AFIX 137 H5A 2 1.039358 0.644331 0.293018 10.50000 -1.50000 H5B 2 0.974373 0.687775 0.265977 10.50000 -1.50000 H5C 2 0.969102 0.596918 0.284159 10.50000 -1.50000 AFIX 0 C22 1 0.931413 0.921486 0.502926 10.63000 0.06272 0.05704 = 0.09384 0.00521 -0.02216 -0.01067 AFIX 137 H22A 2 0.936373 0.980484 0.503148 10.63000 -1.50000 H22B 2 0.975748 0.896300 0.510938 10.63000 -1.50000 H22C 2 0.901714 0.905503 0.525591 10.63000 -1.50000 AFIX 0 C19 1 0.964865 0.544772 0.549550 10.63000 0.06503 0.06902 = 0.05161 0.01963 -0.01201 0.00875 AFIX 137 H19A 2 0.945703 0.490272 0.545493 10.63000 -1.50000 H19B 2 1.003490 0.543903 0.573941 10.63000 -1.50000 H19C 2 0.979705 0.562856 0.520479 10.63000 -1.50000 AFIX 0 C6 1 1.021885 0.646568 0.376287 10.50000 0.03536 0.07545 = 0.15993 0.00814 -0.00422 0.01125 AFIX 137 H6A 2 1.026825 0.683215 0.402942 10.50000 -1.50000 H6B 2 1.065650 0.639764 0.365036 10.50000 -1.50000 H6C 2 1.005607 0.593873 0.385571 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C1AA 1 0.554283 0.758670 0.261540 10.60000 0.05359 0.05686 = 0.05904 0.00894 0.00200 0.00985 AFIX 23 H1AA 2 0.585178 0.768731 0.238217 10.60000 -1.20000 H1AB 2 0.558065 0.700887 0.270453 10.60000 -1.20000 AFIX 0 PART 0 PART 2 C3 1 0.493933 0.809536 0.230715 10.40000 0.05359 0.05686 = 0.05904 0.00894 0.00200 0.00985 AFIX 137 H3A 2 0.479545 0.776936 0.203116 10.40000 -1.50000 H3B 2 0.498929 0.866114 0.221683 10.40000 -1.50000 H3C 2 0.460028 0.805825 0.252079 10.40000 -1.50000 AFIX 0 C7 1 0.975746 0.775610 0.332812 10.50000 0.03536 0.07545 = 0.15993 0.00814 -0.00422 0.01125 AFIX 137 H7A 2 0.959593 0.791367 0.300886 10.50000 -1.50000 H7B 2 1.022738 0.792768 0.340663 10.50000 -1.50000 H7C 2 0.947848 0.801602 0.353854 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C8 1 0.996624 0.614583 0.309237 10.50000 0.03536 0.07545 = 0.15993 0.00814 -0.00422 0.01125 AFIX 137 H8A 2 0.986796 0.562269 0.322714 10.50000 -1.50000 H8B 2 1.045427 0.620183 0.309339 10.50000 -1.50000 H8C 2 0.974117 0.617579 0.277357 10.50000 -1.50000 AFIX 0 C9 1 1.002735 0.661223 0.387609 10.50000 0.03536 0.07545 = 0.15993 0.00814 -0.00422 0.01125 AFIX 137 H9A 2 0.977847 0.689070 0.409783 10.50000 -1.50000 H9B 2 1.049975 0.678610 0.392281 10.50000 -1.50000 H9C 2 1.000370 0.602638 0.392338 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C10 1 0.922740 0.942323 0.416179 10.63000 0.06272 0.05704 = 0.09384 0.00521 -0.02216 -0.01067 AFIX 137 H10A 2 0.901367 0.920918 0.386505 10.63000 -1.50000 H10B 2 0.971869 0.939091 0.417402 10.63000 -1.50000 H10C 2 0.909351 0.998892 0.419312 10.63000 -1.50000 AFIX 0 PART 0 PART 1 C14 1 0.905822 0.959868 0.259834 10.60000 0.08280 0.07961 = 0.09837 0.01620 0.04356 -0.01671 AFIX 137 H14A 2 0.938935 0.994324 0.247239 10.60000 -1.50000 H14B 2 0.906187 0.905870 0.245975 10.60000 -1.50000 H14C 2 0.917360 0.955597 0.293460 10.60000 -1.50000 AFIX 0 PART 0 PART 2 C15 1 0.817743 1.023481 0.197912 10.40000 0.08280 0.07961 = 0.09837 0.01620 0.04356 -0.01671 AFIX 137 H15A 2 0.796197 1.076838 0.196548 10.40000 -1.50000 H15B 2 0.786906 0.984024 0.181403 10.40000 -1.50000 H15C 2 0.859248 1.026225 0.183409 10.40000 -1.50000 AFIX 0 C16 1 0.852904 1.072876 0.277809 10.40000 0.08280 0.07961 = 0.09837 0.01620 0.04356 -0.01671 AFIX 137 H16A 2 0.878939 1.110091 0.260844 10.40000 -1.50000 H16B 2 0.879910 1.057222 0.306924 10.40000 -1.50000 H16C 2 0.811513 1.099684 0.284451 10.40000 -1.50000 AFIX 0 PART 0 PART 1 C1A 1 0.958442 0.609075 0.547341 10.37000 0.06503 0.06902 = 0.05161 0.01963 -0.01201 0.00875 AFIX 137 H1AC 2 0.958755 0.570120 0.522021 10.37000 -1.50000 H1AD 2 0.998954 0.601614 0.569716 10.37000 -1.50000 H1AE 2 0.957797 0.664204 0.534908 10.37000 -1.50000 AFIX 0 C1B 1 0.889699 0.651715 0.612371 10.37000 0.06503 0.06902 = 0.05161 0.01963 -0.01201 0.00875 AFIX 137 H1BA 2 0.895393 0.708007 0.603043 10.37000 -1.50000 H1BB 2 0.924587 0.638046 0.637980 10.37000 -1.50000 H1BC 2 0.845087 0.644969 0.622363 10.37000 -1.50000 AFIX 0 C1C 1 0.881234 0.508982 0.586446 10.37000 0.06503 0.06902 = 0.05161 0.01963 -0.01201 0.00875 AFIX 137 H1CA 2 0.886977 0.506127 0.620310 10.37000 -1.50000 H1CB 2 0.912509 0.471247 0.574391 10.37000 -1.50000 H1CC 2 0.834798 0.494403 0.574332 10.37000 -1.50000 AFIX 0 C1D 1 0.896010 0.595538 0.571236 10.37000 0.06503 0.06902 = 0.05161 0.01963 -0.01201 0.00875 C1E 1 0.933654 0.830241 0.475056 10.37000 0.06272 0.05704 = 0.09384 0.00521 -0.02216 -0.01067 AFIX 137 H1EA 2 0.913735 0.805390 0.500643 10.37000 -1.50000 H1EB 2 0.981552 0.841080 0.484838 10.37000 -1.50000 H1EC 2 0.928982 0.793343 0.448514 10.37000 -1.50000 AFIX 0 C10A 1 0.897690 0.908797 0.461432 10.37000 0.06272 0.05704 = 0.09384 0.00521 -0.02216 -0.01067 C1F 1 0.933126 0.956283 0.427793 10.37000 0.06272 0.05704 = 0.09384 0.00521 -0.02216 -0.01067 AFIX 137 H1FA 2 0.920186 0.935305 0.396456 10.37000 -1.50000 H1FB 2 0.982013 0.951101 0.436066 10.37000 -1.50000 H1FC 2 0.920285 1.013404 0.428924 10.37000 -1.50000 AFIX 0 C1G 1 0.905272 0.958298 0.506225 10.37000 0.06272 0.05704 = 0.09384 0.00521 -0.02216 -0.01067 AFIX 137 H1GA 2 0.897602 1.015661 0.498812 10.37000 -1.50000 H1GB 2 0.950873 0.951136 0.522570 10.37000 -1.50000 H1GC 2 0.872192 0.939770 0.525954 10.37000 -1.50000 AFIX 0 HKLF 4 REM v864_full_a.res in P2(1)/c REM R1 = 0.0701 for 11655 Fo > 4sig(Fo) and 0.1035 for all 16802 data REM 889 parameters refined using 65 restraints END WGHT 0.0721 55.2131 REM Highest difference peak 3.116, deepest hole -1.100, 1-sigma level 0.110 Q1 1 0.4004 0.8411 0.3761 11.00000 0.05 3.12 Q2 1 0.3668 0.8223 0.3336 11.00000 0.05 1.16 Q3 1 0.5683 0.2754 0.4081 11.00000 0.05 1.11 Q4 1 0.3422 0.9274 0.2943 11.00000 0.05 1.07 Q5 1 0.1397 0.6457 0.5437 11.00000 0.05 1.00 Q6 1 0.1056 0.7850 0.4834 11.00000 0.05 0.91 Q7 1 0.5996 0.2801 0.4655 11.00000 0.05 0.89 Q8 1 0.5014 0.2761 0.4274 11.00000 0.05 0.78 Q9 1 0.4136 0.7800 0.2888 11.00000 0.05 0.75 Q10 1 0.4347 0.7203 0.5166 11.00000 0.05 0.69 Q11 1 0.4610 0.8949 0.3394 11.00000 0.05 0.66 Q12 1 0.1583 0.8163 0.4413 11.00000 0.05 0.61 Q13 1 0.7587 0.8387 0.3146 11.00000 0.05 0.60 Q14 1 0.5221 0.2795 0.3786 11.00000 0.05 0.57 Q15 1 0.7703 0.8486 0.5026 11.00000 0.05 0.56 Q16 1 0.3980 0.7978 0.5362 11.00000 0.05 0.54 Q17 1 0.6938 0.7224 0.3131 11.00000 0.05 0.49 Q18 1 0.3820 0.6595 0.5361 11.00000 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0.1610 19 2 13 3.1562 -0.0076 19 2 14 1.7934 0.0151 19 2 15 0.6647 -0.1460 19 2 16 -4.9826 -0.0235 19 3 0 -2.4126 0.0568 19 3 1 -3.2598 0.0927 19 3 2 -6.5950 -0.0815 19 3 3 0.5202 0.0209 19 3 4 -0.9200 -0.0063 19 3 5 3.3993 0.0166 19 3 6 2.5542 -0.0435 19 3 7 -0.6288 -0.1073 19 3 8 7.7834 0.1990 19 3 9 -3.0922 -0.1886 19 3 10 -4.7312 0.1746 19 3 11 -1.3858 -0.0980 19 3 12 2.7090 -0.0126 19 3 13 3.1617 -0.0869 19 3 14 -0.9772 0.1749 19 3 15 4.4739 -0.2384 19 3 16 1.0935 0.2353 19 4 0 2.3749 -0.0273 19 4 1 -0.7474 -0.0804 19 4 2 0.9479 -0.0911 19 4 3 6.5348 0.0435 19 4 4 -6.3351 0.0670 19 4 5 -7.1125 -0.1267 19 4 6 2.0911 -0.0629 19 4 7 4.7745 0.0795 19 4 8 2.6842 -0.0547 19 4 9 -6.7806 -0.1030 19 4 10 -5.6075 0.1958 19 4 11 -1.9312 -0.2819 19 4 12 1.1892 0.1741 19 4 13 2.0060 0.1667 19 4 14 2.5577 0.1955 19 4 15 0.2635 -0.0891 19 5 0 -10.5877 0.1140 19 5 1 2.2630 0.0375 19 5 2 -2.2375 0.1551 19 5 3 0.4400 0.1708 19 5 4 8.6466 -0.1483 19 5 5 -1.3146 -0.0571 19 5 6 -5.4682 0.0916 19 5 7 4.0599 0.0349 19 5 8 3.3130 0.1332 19 5 9 2.7646 0.2036 19 5 10 2.7840 -0.0913 19 5 11 -4.9596 -0.1313 19 5 12 -4.3831 0.1574 19 5 14 6.3650 -0.0122 19 5 15 -0.9094 -0.0310 19 6 0 -4.7812 -0.0342 19 6 1 0.3521 -0.0555 19 6 2 -3.6899 -0.0756 19 6 3 -0.0540 -0.1238 19 6 4 -0.6752 -0.0480 19 6 5 -0.2239 -0.1013 19 6 6 -5.4309 -0.1529 19 6 7 -3.2985 -0.1528 19 6 8 10.5622 -0.0058 19 6 9 -0.2890 0.2113 19 6 10 -8.5938 -0.0198 19 6 11 7.3208 -0.0126 19 6 12 4.9117 -0.4163 19 6 13 -9.2542 -0.3461 19 6 14 2.3929 0.4667 19 7 0 1.9596 0.0636 19 7 1 1.5851 0.1365 19 7 2 2.0732 0.0656 19 7 3 2.4452 0.0602 19 7 4 -4.4338 0.0495 19 7 5 0.9698 -0.0204 19 7 6 1.3562 0.0587 19 7 7 -2.0930 0.1233 19 7 8 1.4835 0.0284 19 7 9 1.1337 0.0721 19 7 10 -0.9128 0.2120 19 7 11 -6.6214 0.1926 19 7 12 -4.9844 -0.0131 19 7 13 -0.5712 -0.2092 19 8 0 -9.8977 -0.0611 19 8 1 -0.2279 0.1215 19 8 2 0.2562 0.0397 19 8 3 -2.6546 0.0501 19 8 4 3.5797 -0.0991 19 8 5 -1.4686 -0.1263 19 8 6 -6.1390 -0.0623 19 8 7 3.1615 -0.1531 19 8 8 9.6036 0.0014 19 8 9 0.9478 0.0856 19 8 10 -5.2196 0.0795 19 8 11 4.1495 0.1095 19 9 0 7.0117 -0.0838 19 9 1 2.7251 -0.1116 19 9 2 -2.3876 0.0192 19 9 3 4.1084 0.0520 19 9 4 0.9768 -0.0356 19 9 5 -6.1747 0.1181 19 9 6 -0.0325 -0.1625 19 9 7 2.3405 0.0170 19 9 8 0.0224 -0.1235 19 9 9 -1.6579 -0.2278 19 10 0 3.8969 0.0447 19 10 1 -0.0655 0.1633 19 10 2 -0.6906 0.0388 19 10 3 -1.1458 0.0842 19 10 4 0.9015 0.0987 19 10 5 -1.2123 0.2095 19 10 6 -2.9040 -0.1292 19 10 7 5.8608 0.1411 19 11 0 -1.2428 -0.1773 19 11 1 5.3732 -0.2793 19 11 2 2.4800 0.0501 19 11 3 -0.0695 -0.1057 19 11 4 -0.3193 -0.0778 20 0 0 3.6818 0.0222 20 0 2 -5.4998 -0.3601 20 0 4 4.5548 -0.1389 20 0 6 -0.3997 -0.0772 20 0 8 -3.3380 -0.3404 20 0 10 6.5189 -0.0868 20 0 12 -2.2751 0.0264 20 0 14 -0.3631 -0.1722 20 1 0 -4.9116 -0.2351 20 1 1 -0.8483 -0.6622 20 1 2 2.0721 0.3041 20 1 3 3.8669 0.3344 20 1 4 -0.9594 0.1303 20 1 5 6.3574 0.2748 20 1 6 -4.9269 -0.1266 20 1 7 -13.5702 0.3584 20 1 8 2.6972 -0.1270 20 1 9 8.0091 0.0822 20 1 10 2.1139 -0.0397 20 1 11 1.5015 -0.0508 20 1 12 -1.2392 0.0337 20 1 13 -10.9668 0.0191 20 1 14 1.4930 -0.2237 20 2 0 -4.9159 0.2296 20 2 1 6.0051 0.1341 20 2 2 -0.8098 -0.1015 20 2 3 3.9242 -0.0452 20 2 4 1.2256 -0.2816 20 2 5 4.3471 0.0870 20 2 6 -8.9261 -0.1233 20 2 7 -1.8544 0.0156 20 2 8 4.8024 -0.0718 20 2 9 -5.0246 0.1547 20 2 10 2.1186 -0.1470 20 2 11 6.1065 0.1405 20 2 12 4.6282 -0.2046 20 2 13 -6.9077 0.0574 20 2 14 -1.1076 -0.0731 20 3 0 -2.2243 -0.1432 20 3 1 -2.2320 -0.0299 20 3 2 -2.5454 -0.0095 20 3 3 1.0996 -0.0110 20 3 4 -7.5790 -0.0558 20 3 5 8.4069 0.0802 20 3 6 -1.6431 -0.1016 20 3 7 -2.8536 0.3586 20 3 8 4.7970 -0.1881 20 3 9 -4.3481 0.2357 20 3 10 1.3637 0.1287 20 3 11 2.8656 -0.1283 20 3 12 -0.1839 -0.0970 20 3 13 -1.3154 0.1146 20 3 14 5.7586 -0.2458 20 4 0 0.8648 0.0163 20 4 1 1.9736 0.0856 20 4 2 2.2576 0.0024 20 4 3 6.2736 -0.0119 20 4 4 -4.1094 0.0167 20 4 5 1.2606 0.1043 20 4 6 -4.2016 -0.0702 20 4 7 3.3792 -0.1302 20 4 8 4.4704 -0.1958 20 4 9 -7.1967 0.1267 20 4 10 1.8322 -0.3508 20 4 11 -2.0814 0.0790 20 4 12 -6.1772 0.0231 20 4 13 2.1348 -0.0537 20 5 0 -4.9926 -0.0891 20 5 1 -4.9441 -0.0184 20 5 2 -1.6100 -0.1043 20 5 3 5.3855 -0.0643 20 5 4 -0.5786 0.2510 20 5 5 3.3737 0.1610 20 5 6 1.9958 -0.0944 20 5 7 -5.2142 -0.0982 20 5 8 -4.8700 -0.0297 20 5 9 4.4854 0.1514 20 5 10 3.4755 0.1284 20 5 11 -0.0896 0.2926 20 5 12 2.8384 -0.1326 20 6 0 -3.9228 0.0328 20 6 1 3.9440 -0.0153 20 6 2 -5.7875 -0.0874 20 6 3 1.1390 0.0634 20 6 4 4.3513 0.0765 20 6 5 -4.5398 -0.0762 20 6 6 -7.2770 0.1189 20 6 7 6.8860 -0.0205 20 6 8 4.3107 -0.1472 20 6 9 -8.4082 -0.2203 20 6 10 -2.1396 -0.0541 20 6 11 7.5261 0.3429 20 7 0 -1.9708 -0.0739 20 7 1 2.6053 -0.1248 20 7 2 2.1144 -0.0627 20 7 3 0.6695 -0.0468 20 7 4 -2.5478 0.0365 20 7 5 7.1916 0.1255 20 7 6 -4.0065 0.0197 20 7 7 -1.6490 -0.0255 20 7 8 4.8377 -0.1105 20 7 9 -4.6138 -0.2610 20 7 10 0.8212 0.0399 20 8 0 -0.3439 -0.0305 20 8 1 -7.1081 0.1031 20 8 2 -1.4876 -0.0332 20 8 3 -1.0742 -0.0668 20 8 4 -3.7914 0.0219 20 8 5 5.5973 0.0193 20 8 6 0.9500 0.0994 20 8 7 -2.6308 0.2867 20 8 8 -0.8230 -0.0991 20 9 0 2.3929 0.1164 20 9 1 -0.5792 -0.0398 20 9 2 -6.1049 -0.0046 20 9 3 2.3248 -0.1492 20 9 4 7.9832 -0.0073 20 9 5 -2.4217 -0.0716 20 9 6 -3.4496 0.0658 20 10 0 6.8864 -0.0509 20 10 1 -1.9142 0.0003 20 10 2 -2.0842 0.0531 21 0 0 8.3430 0.6458 21 0 2 6.1186 0.1654 21 0 4 -9.9556 0.1523 21 0 6 12.8124 0.1729 21 0 8 -4.2894 0.2058 21 0 12 6.4831 0.1148 21 1 0 -2.9102 0.1889 21 1 1 -2.9530 0.3046 21 1 2 4.2225 -0.0526 21 1 3 -5.4546 -0.5226 21 1 4 -1.0664 0.0970 21 1 5 0.8134 -0.2939 21 1 6 1.1729 0.1987 21 1 7 4.2243 -0.1085 21 1 8 -2.4510 -0.1686 21 1 9 -4.0219 -0.0150 21 1 10 -0.5876 -0.0874 21 1 11 7.4467 -0.1879 21 1 12 1.3800 0.0034 21 2 0 -2.7075 -0.0985 21 2 1 1.2115 -0.1005 21 2 2 5.9986 0.2753 21 2 3 -4.5596 0.0704 21 2 4 2.8590 0.5083 21 2 5 9.1050 -0.0150 21 2 6 -3.7867 0.1153 21 2 7 -3.6077 -0.0562 21 2 8 0.7214 -0.0658 21 2 9 -1.4697 -0.0905 21 2 10 -6.5823 0.1846 21 2 11 9.1883 0.1122 21 3 0 -3.5716 -0.0341 21 3 1 -8.5351 -0.0739 21 3 2 2.6543 -0.2255 21 3 3 -5.0229 -0.1070 21 3 4 -1.5643 -0.0208 21 3 5 4.4067 -0.1275 21 3 6 -5.4045 0.1017 21 3 7 6.0960 -0.1626 21 3 8 1.4195 0.2067 21 3 9 -12.7207 0.0876 21 3 10 -3.3506 -0.1882 21 3 11 10.7708 -0.1251 21 4 0 6.2381 0.0167 21 4 1 0.9431 -0.0337 21 4 2 2.2894 -0.0752 21 4 3 -0.7427 -0.1342 21 4 4 0.4277 0.0430 21 4 5 1.7651 0.1088 21 4 6 -4.3571 -0.1333 21 4 7 6.6883 0.0942 21 4 8 5.8610 0.3299 21 4 9 -5.5503 -0.1895 21 4 10 0.8840 -0.1813 21 5 0 -2.1036 0.1083 21 5 1 -6.7415 0.0633 21 5 2 -0.8275 0.0411 21 5 3 -2.8280 0.1262 21 5 4 0.6211 -0.0203 21 5 5 5.9471 -0.0537 21 5 6 4.4898 0.0083 21 5 7 0.5951 0.0856 21 5 8 -7.7567 0.1139 21 5 9 -9.7901 -0.1832 21 6 0 2.2264 0.0417 21 6 1 0.4141 -0.0791 21 6 2 -2.6577 -0.1289 21 6 3 -1.9367 -0.0813 21 6 4 2.1061 -0.0108 21 6 5 -1.4305 -0.1025 21 6 6 1.2806 -0.0386 21 6 7 1.9730 0.1086 21 6 8 3.1578 0.1269 21 7 0 -2.2676 0.0339 21 7 1 1.9508 -0.0144 21 7 2 0.5913 0.1101 21 7 3 1.9538 -0.1005 21 7 4 2.1401 0.0764 21 7 5 -8.0118 -0.0871 21 7 6 -4.3671 0.0536 21 8 0 -2.8754 -0.0734 21 8 1 3.2888 0.0722 21 8 2 8.6777 0.0544 21 8 3 -6.6119 -0.2094 21 8 4 -4.1018 0.0089 21 9 0 0.0066 -0.1596 22 0 0 1.1807 -0.8716 22 0 2 1.5359 -0.0825 22 0 4 1.9530 -0.1586 22 0 6 -9.8330 -0.2981 22 0 8 13.5484 0.0423 22 1 0 2.5758 0.1436 22 1 1 4.9173 0.1145 22 1 2 0.0013 0.0998 22 1 3 -2.1257 0.3959 22 1 4 0.3946 -0.0473 22 1 5 -0.7739 0.0245 22 1 6 0.7862 -0.0751 22 1 7 -2.3791 0.0337 22 1 8 2.4362 0.0521 22 2 0 -3.3924 -0.3890 22 2 1 12.0582 0.1631 22 2 2 3.4140 0.0681 22 2 3 -6.3863 0.1164 22 2 4 3.2040 -0.2108 22 2 5 -4.7732 0.0029 22 2 6 -3.4899 0.1293 22 2 7 7.2011 -0.0742 22 2 8 1.8296 0.0171 22 3 0 0.3913 -0.1337 22 3 1 -2.2877 0.1465 22 3 2 0.5126 0.0400 22 3 3 -0.9047 0.0356 22 3 4 5.3544 -0.1146 22 3 5 -2.3446 0.1965 22 3 6 -5.5601 -0.1426 22 3 7 1.2678 0.1208 22 3 8 4.6425 0.1957 22 4 0 -1.8484 0.0752 22 4 1 -2.1178 -0.0180 22 4 2 7.8204 0.0031 22 4 3 -0.1431 -0.0818 22 4 4 -1.5268 0.0236 22 4 5 -1.1660 0.0135 22 4 6 -7.1514 -0.3788 22 4 7 0.4309 0.0453 22 5 0 6.4903 -0.0432 22 5 1 0.4173 -0.0994 22 5 2 -1.3614 0.1467 22 5 3 -0.4521 -0.1436 22 5 4 -3.7990 0.1956 22 5 5 0.9936 0.3118 22 6 0 -2.4855 -0.1414 22 6 1 4.1736 -0.0979 22 6 2 1.5928 0.0912 22 6 3 -1.5281 0.0933 22 7 0 -3.3066 -0.1796 23 0 0 -0.0950 0.9748 23 0 2 4.8492 0.0795 23 1 0 -1.8391 -0.0777 23 1 1 -4.7215 -0.2785 23 1 2 -1.6761 -0.0723 23 1 3 -5.5790 -0.1659 23 1 4 4.1849 -0.0330 23 2 0 -3.2879 0.3780 23 2 1 12.7760 -0.1588 23 2 2 0.6103 0.3535 23 2 3 -4.6034 -0.0354 23 3 0 -2.5312 -0.1745 23 3 1 2.2378 -0.1859 23 3 2 -1.6681 0.0457 23 4 0 -8.2377 -0.1328 23 4 1 -6.2123 0.3391 0 0 0 0.0 0.0 ; _shelx_fab_checksum 95957 _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 0.58539(2) 0.27851(2) 0.43757(2) 0.04384(12) Uani 1 1 d . . . . . Cl02 Cl 0.4010(2) 0.90012(17) 0.32377(9) 0.0960(10) Uani 1 1 d . . . . . Cl03 Cl 0.1351(2) 0.8083(3) 0.4561(2) 0.1514(12) Uani 1 1 d . . . . . O004 O 0.6446(3) 0.7958(3) 0.32426(16) 0.0391(12) Uani 1 1 d . . . . . Cl00 Cl 0.1113(2) 0.6700(3) 0.51264(19) 0.1514(12) Uani 1 1 d . . . . . O006 O 0.6128(3) 0.8607(3) 0.43464(16) 0.0385(12) Uani 1 1 d . . . . . O007 O 0.6922(3) 0.5939(3) 0.32693(16) 0.0445(13) Uani 1 1 d . . . . . O008 O 0.6863(3) 0.6605(3) 0.42398(17) 0.0519(15) Uani 1 1 d . . . . . N2 N 0.4371(3) 0.7856(3) 0.5072(2) 0.0428(15) Uani 1 1 d . . . . . N3 N 0.4906(3) 0.3399(4) 0.4338(2) 0.0432(16) Uani 1 1 d . . . . . N1 N 0.6173(3) 0.3444(4) 0.38602(19) 0.0419(16) Uani 1 1 d . . . . . N4 N 0.5216(4) 0.2030(3) 0.3915(2) 0.0427(16) Uani 1 1 d . . . . . N00D N 0.4726(3) 0.8628(4) 0.4584(2) 0.0412(15) Uani 1 1 d . . . . . N00E N 0.5919(3) 0.4087(4) 0.3638(2) 0.0426(16) Uani 1 1 d . . . . . N00F N 0.6350(4) 0.4232(4) 0.3327(2) 0.0453(17) Uani 1 1 d . . . . . N00G N 0.4762(4) 0.8500(4) 0.5043(2) 0.0491(17) Uani 1 1 d . . . . . C2 C 0.3601(4) 0.6580(4) 0.5105(2) 0.0384(18) Uani 1 1 d . . . . . C00I C 0.7125(4) 0.9149(4) 0.4071(2) 0.0398(18) Uani 1 1 d . . . . . C00J C 0.4395(4) 0.3005(4) 0.4083(2) 0.0431(19) Uani 1 1 d . . . . . C00K C 0.6702(4) 0.9509(4) 0.3644(3) 0.0450(19) Uani 1 1 d . . . . . H00A H 0.6230 0.9319 0.3626 0.054 Uiso 1 1 calc R . . . . H00B H 0.6704 1.0107 0.3663 0.054 Uiso 1 1 calc R . . . . C1 C 0.6714(5) 0.2178(4) 0.4301(3) 0.050(2) Uani 1 1 d . . . . . C00M C 0.6834(4) 0.8670(4) 0.4383(3) 0.0413(19) Uani 1 1 d . . . . . C00N C 0.4330(4) 0.8092(4) 0.4332(3) 0.0427(19) Uani 1 1 d . . . . . H00N H 0.4230 0.8067 0.4005 0.051 Uiso 1 1 calc R . . . . C00O C 0.4767(4) 0.4099(4) 0.4527(3) 0.045(2) Uani 1 1 d . . . . . H00O H 0.5123 0.4386 0.4704 0.054 Uiso 1 1 calc R . . . . C00P C 0.4101(4) 0.7587(4) 0.4652(2) 0.0417(19) Uani 1 1 d . . . . . C00Q C 0.3648(4) 0.6893(4) 0.4656(2) 0.0363(17) Uani 1 1 d . . . . . C00R C 0.5116(4) 0.9311(4) 0.4422(3) 0.049(2) Uani 1 1 d . . . . . H00C H 0.5039 0.9327 0.4080 0.059 Uiso 1 1 calc R . . . . H00D H 0.4942 0.9823 0.4537 0.059 Uiso 1 1 calc R . . . . C00S C 0.6982(5) 0.1493(4) 0.4544(3) 0.056(2) Uani 1 1 d . . . . . H00S H 0.6759 0.1269 0.4783 0.068 Uiso 1 1 calc R . . . . C00T C 0.7815(4) 0.9252(4) 0.4133(3) 0.047(2) Uani 1 1 d . . . . . H00T H 0.8008 0.9583 0.3919 0.056 Uiso 1 1 calc R . . . . C00U C 0.7764(4) 0.8637(5) 0.2569(3) 0.048(2) Uani 1 1 d . . . . . H00U H 0.8032 0.8426 0.2350 0.058 Uiso 1 1 calc R . . . . C00V C 0.4132(5) 0.4425(5) 0.4478(3) 0.050(2) Uani 1 1 d . . . . . H00V H 0.4060 0.4932 0.4616 0.059 Uiso 1 1 calc R . . . . C00W C 0.3289(4) 0.6578(5) 0.4261(3) 0.046(2) Uani 1 1 d . . . . . H00W H 0.3340 0.6802 0.3967 0.055 Uiso 1 1 calc R . . . . C00X C 0.7002(4) 0.9239(4) 0.3224(2) 0.0396(18) Uani 1 1 d . . . . . C00Y C 0.5840(5) 0.9267(4) 0.4571(3) 0.052(2) Uani 1 1 d . . . . . H00E H 0.6056 0.9780 0.4494 0.062 Uiso 1 1 calc R . . . . H00F H 0.5923 0.9192 0.4911 0.062 Uiso 1 1 calc R . . . . C00Z C 0.3595(5) 0.4026(5) 0.4229(2) 0.051(2) Uani 1 1 d . . . . . H00Z H 0.3151 0.4242 0.4202 0.061 Uiso 1 1 calc R . . . . C010 C 0.3177(4) 0.5935(4) 0.5124(3) 0.0412(18) Uani 1 1 d . . . . . H010 H 0.3134 0.5704 0.5418 0.049 Uiso 1 1 calc R . . . . C011 C 0.2805(4) 0.5605(4) 0.4733(3) 0.047(2) Uani 1 1 d . . . . . H011 H 0.2517 0.5156 0.4764 0.057 Uiso 1 1 calc R . . . . C012 C 0.6754(5) 0.3184(5) 0.3704(3) 0.050(2) Uani 1 1 d . . . . . C013 C 0.7302(4) 0.8119(5) 0.2750(2) 0.0393(18) Uani 1 1 d . . . . . C014 C 0.7419(5) 0.6870(5) 0.5004(3) 0.052(2) Uani 1 1 d . . . . . C015 C 0.3728(5) 0.3291(5) 0.4018(2) 0.051(2) Uani 1 1 d . . . . . C016 C 0.7594(4) 0.6214(4) 0.3319(2) 0.0429(19) Uani 1 1 d . . . . . C017 C 0.8243(4) 0.8902(4) 0.4489(3) 0.050(2) Uani 1 1 d D . . . . C018 C 0.5695(5) 0.6575(5) 0.3941(3) 0.054(2) Uani 1 1 d . . . . . H01A H 0.5821 0.6555 0.3624 0.065 Uiso 1 1 calc R . . . . H01B H 0.5650 0.7151 0.4026 0.065 Uiso 1 1 calc R . . . . C019 C 0.6909(4) 0.8439(5) 0.3055(2) 0.0385(18) Uani 1 1 d . . . . . C01A C 0.2849(5) 0.5929(5) 0.4292(3) 0.051(2) Uani 1 1 d . . . . . H01C H 0.2589 0.5713 0.4024 0.062 Uiso 1 1 calc R . . . . C01B C 0.4904(7) 0.0867(5) 0.3457(3) 0.067(3) Uani 1 1 d . . . . . H01D H 0.5038 0.0378 0.3324 0.081 Uiso 1 1 calc R . . . . C01C C 0.7308(4) 0.7212(5) 0.2648(3) 0.0468(19) Uani 1 1 d . . . . . H01E H 0.6849 0.6988 0.2649 0.056 Uiso 1 1 calc R . . . . H01F H 0.7444 0.7122 0.2337 0.056 Uiso 1 1 calc R . . . . C01D C 0.4560(5) 0.2264(4) 0.3858(2) 0.049(2) Uani 1 1 d . . . . . C01E C 0.7948(5) 0.6705(5) 0.5340(3) 0.054(2) Uani 1 1 d . . . . . H01G H 0.7976 0.6985 0.5627 0.065 Uiso 1 1 calc R . . . . C01F C 0.6771(5) 0.5389(5) 0.2898(2) 0.051(2) Uani 1 1 d . . . . . H01H H 0.7167 0.5041 0.2873 0.061 Uiso 1 1 calc R . . . . H01I H 0.6666 0.5692 0.2605 0.061 Uiso 1 1 calc R . . . . C01G C 0.5379(5) 0.1350(4) 0.3705(3) 0.052(2) Uani 1 1 d . . . . . H01J H 0.5840 0.1197 0.3728 0.062 Uiso 1 1 calc R . . . . C01H C 0.6970(5) 0.7595(5) 0.5029(3) 0.054(2) Uani 1 1 d . . . . . H01K H 0.6983 0.7781 0.5353 0.065 Uiso 1 1 calc R . . . . H01L H 0.6498 0.7459 0.4907 0.065 Uiso 1 1 calc R . . . . C01I C 0.8714(5) 0.6146(5) 0.3712(3) 0.062(3) Uani 1 1 d . . . . . H01M H 0.9019 0.5952 0.3965 0.075 Uiso 1 1 calc R . . . . C01J C 0.5019(5) 0.6151(6) 0.3948(4) 0.068(3) Uani 1 1 d . . . . . H01N H 0.4674 0.6421 0.3732 0.103 Uiso 1 1 calc GR . . . . H01O H 0.4891 0.6173 0.4261 0.103 Uiso 1 1 calc GR . . . . H01P H 0.5058 0.5584 0.3856 0.103 Uiso 1 1 calc GR . . . . C01K C 0.6245(5) 0.6188(5) 0.4272(3) 0.058(2) Uani 1 1 d . . . . . H01Q H 0.6132 0.6221 0.4592 0.069 Uiso 1 1 calc R . . . . H01R H 0.6292 0.5611 0.4192 0.069 Uiso 1 1 calc R . . . . C01L C 0.7571(5) 0.1146(5) 0.4436(3) 0.064(3) Uani 1 1 d . . . . . H01S H 0.7747 0.0688 0.4607 0.077 Uiso 1 1 calc R . . . . C01M C 0.4047(5) 0.1813(5) 0.3610(3) 0.055(2) Uani 1 1 d . . . . . C01N C 0.7059(5) 0.2476(5) 0.3949(3) 0.056(2) Uani 1 1 d . . . . . C01O C 0.7851(5) 0.5839(5) 0.4519(3) 0.057(3) Uani 1 1 d . . . . . C01P C 0.7242(4) 0.8259(5) 0.4732(2) 0.046(2) Uani 1 1 d . . . . . C01Q C 0.8052(5) 0.5924(4) 0.3682(3) 0.052(2) Uani 1 1 d . . . . . C01R C 0.7841(4) 0.9438(5) 0.2698(3) 0.050(2) Uani 1 1 d . . . . . C01S C 0.6181(5) 0.4877(5) 0.2977(2) 0.051(2) Uani 1 1 d . . . . . H01T H 0.5827 0.5228 0.3079 0.061 Uiso 1 1 calc R . . . . H01U H 0.5994 0.4624 0.2680 0.061 Uiso 1 1 calc R . . . . C01T C 0.8474(5) 0.6965(5) 0.3054(3) 0.056(2) Uani 1 1 d . . . . . H01V H 0.8616 0.7338 0.2838 0.068 Uiso 1 1 calc R . . . . C01U C 0.7803(6) 0.5401(5) 0.4054(3) 0.064(3) Uani 1 1 d . . . . . H01W H 0.8075 0.4899 0.4091 0.077 Uiso 1 1 calc R . . . . H01X H 0.7328 0.5246 0.3955 0.077 Uiso 1 1 calc R . . . . C01V C 0.6870(5) 0.3688(5) 0.3357(3) 0.057(2) Uani 1 1 d . . . . . H01Y H 0.7232 0.3668 0.3175 0.069 Uiso 1 1 calc R . . . . C01W C 0.4247(6) 0.1085(5) 0.3403(3) 0.063(3) Uani 1 1 d . . . . . H01Z H 0.3920 0.0754 0.3227 0.075 Uiso 1 1 calc R . . . . C01Y C 0.8966(5) 0.6654(5) 0.3383(3) 0.058(2) Uani 1 1 d . . . . . C01Z C 0.8381(5) 0.5719(5) 0.4861(3) 0.058(2) Uani 1 1 d . . . . . H01 H 0.8715 0.5331 0.4811 0.070 Uiso 1 1 calc R . . . . C020 C 0.7938(5) 0.8402(5) 0.4782(3) 0.056(2) Uani 1 1 d . . . . . H020 H 0.8214 0.8144 0.5029 0.067 Uiso 1 1 calc R . . . . C021 C 0.8451(5) 0.6138(5) 0.5275(3) 0.063(3) Uani 1 1 d D . . . . C022 C 0.5755(4) 0.8117(6) 0.3045(3) 0.0570(18) Uani 1 1 d D . . . . H02C H 0.5671 0.8707 0.3040 0.068 Uiso 0.4 1 calc R . P A 2 H02D H 0.5443 0.7861 0.3239 0.068 Uiso 0.4 1 calc R . P A 2 H02A H 0.5708 0.8695 0.2957 0.068 Uiso 0.6 1 calc R . P B 1 H02B H 0.5451 0.8008 0.3280 0.068 Uiso 0.6 1 calc R . P B 1 C023 C 0.7458(4) 0.9721(5) 0.3038(3) 0.049(2) Uani 1 1 d . . . . . H023 H 0.7517 1.0264 0.3142 0.059 Uiso 1 1 calc R . . . . C024 C 0.7797(4) 0.6782(4) 0.3011(2) 0.0396(18) Uani 1 1 d . . . . . C025 C 0.7912(6) 0.1435(5) 0.4090(4) 0.071(3) Uani 1 1 d . . . . . H025 H 0.8318 0.1186 0.4026 0.085 Uiso 1 1 calc R . . . . C026 C 0.3220(5) 0.2817(6) 0.3749(3) 0.059(2) Uani 1 1 d . . . . . H026 H 0.2766 0.3000 0.3701 0.071 Uiso 1 1 calc R . . . . C027 C 0.7366(5) 0.6413(5) 0.4587(3) 0.057(3) Uani 1 1 d . . . . . C20 C 0.9111(6) 0.6033(8) 0.5633(4) 0.0636(18) Uani 0.63 1 d D . P C 2 C13 C 0.8377(15) 1.0825(10) 0.2687(9) 0.084(3) Uani 0.6 1 d D . P D 1 H13A H 0.8755 1.1120 0.2583 0.126 Uiso 0.6 1 calc GR . P D 1 H13B H 0.8440 1.0793 0.3025 0.126 Uiso 0.6 1 calc GR . P D 1 H13C H 0.7955 1.1109 0.2582 0.126 Uiso 0.6 1 calc GR . P D 1 C02A C 0.7649(5) 0.2100(5) 0.3836(3) 0.065(3) Uani 1 1 d . . . . . H02E H 0.7866 0.2301 0.3588 0.078 Uiso 1 1 calc R . . . . C10B C 0.9009(6) 0.8937(10) 0.4547(6) 0.074(2) Uani 0.63 1 d D . P E 2 C02C C 0.8347(5) 0.9975(5) 0.2485(3) 0.069(3) Uani 1 1 d D . . . . C02D C 0.3391(6) 0.2101(6) 0.3560(3) 0.070(3) Uani 1 1 d . . . . . H02F H 0.3047 0.1789 0.3389 0.084 Uiso 1 1 calc R . . . . C02E C 0.9711(5) 0.6824(5) 0.3376(4) 0.078(3) Uani 1 1 d D . . . . C0 C 0.5619(13) 0.7777(14) 0.2547(6) 0.0570(18) Uani 0.4 1 d D . P F 2 H0A H 0.5985 0.7945 0.2369 0.068 Uiso 0.4 1 calc R . P F 2 H0B H 0.5610 0.7179 0.2557 0.068 Uiso 0.4 1 calc R . P F 2 C4 C 0.9933(12) 0.7692(10) 0.3288(17) 0.092(4) Uani 0.5 1 d D . P G 1 H4A H 0.9663 0.7905 0.3009 0.138 Uiso 0.5 1 calc GR . P G 1 H4B H 1.0411 0.7694 0.3244 0.138 Uiso 0.5 1 calc GR . P G 1 H4C H 0.9868 0.8033 0.3554 0.138 Uiso 0.5 1 calc GR . P G 1 C0AA C 0.4817(7) 0.7769(10) 0.2402(6) 0.0570(18) Uani 0.6 1 d D . P F 1 H0AA H 0.4715 0.7472 0.2111 0.085 Uiso 0.6 1 calc GR . P F 1 H0AB H 0.4767 0.8351 0.2344 0.085 Uiso 0.6 1 calc GR . P F 1 H0AC H 0.4505 0.7599 0.2617 0.085 Uiso 0.6 1 calc GR . P F 1 C02L C 0.1696(6) 0.7240(6) 0.4873(5) 0.101(4) Uani 1 1 d . . . . . H02G H 0.1907 0.6880 0.4661 0.122 Uiso 1 1 calc R . . . . H02H H 0.2055 0.7425 0.5116 0.122 Uiso 1 1 calc R . . . . C12 C 0.8021(12) 1.0126(19) 0.1984(6) 0.084(3) Uani 0.6 1 d D . P D 1 H12A H 0.7577 1.0376 0.1987 0.126 Uiso 0.6 1 calc GR . P D 1 H12B H 0.7969 0.9611 0.1817 0.126 Uiso 0.6 1 calc GR . P D 1 H12C H 0.8309 1.0488 0.1829 0.126 Uiso 0.6 1 calc GR . P D 1 C18 C 0.8878(8) 0.5700(10) 0.6080(4) 0.0636(18) Uani 0.63 1 d D . P C 2 H18A H 0.8629 0.6121 0.6224 0.095 Uiso 0.63 1 calc GR . P C 2 H18B H 0.9273 0.5538 0.6295 0.095 Uiso 0.63 1 calc GR . P C 2 H18C H 0.8585 0.5230 0.6006 0.095 Uiso 0.63 1 calc GR . P C 2 C17 C 0.9475(8) 0.6848(8) 0.5749(5) 0.0636(18) Uani 0.63 1 d D . P C 2 H17A H 0.9681 0.7034 0.5481 0.095 Uiso 0.63 1 calc GR . P C 2 H17B H 0.9826 0.6775 0.6013 0.095 Uiso 0.63 1 calc GR . P C 2 H17C H 0.9148 0.7251 0.5827 0.095 Uiso 0.63 1 calc GR . P C 2 C21 C 0.9286(9) 0.8082(9) 0.4489(7) 0.074(2) Uani 0.63 1 d D . P E 2 H21A H 0.9175 0.7737 0.4742 0.111 Uiso 0.63 1 calc GR . P E 2 H21B H 0.9777 0.8108 0.4496 0.111 Uiso 0.63 1 calc GR . P E 2 H21C H 0.9083 0.7857 0.4193 0.111 Uiso 0.63 1 calc GR . P E 2 C11 C 0.8939(12) 0.9459(16) 0.2350(11) 0.084(3) Uani 0.4 1 d D . P D 2 H11A H 0.9308 0.9817 0.2289 0.126 Uiso 0.4 1 calc GR . P D 2 H11B H 0.8785 0.9145 0.2071 0.126 Uiso 0.4 1 calc GR . P D 2 H11C H 0.9098 0.9091 0.2604 0.126 Uiso 0.4 1 calc GR . P D 2 C5 C 0.9903(11) 0.6498(14) 0.2909(7) 0.092(4) Uani 0.5 1 d D . P G 2 H5A H 1.0394 0.6443 0.2930 0.138 Uiso 0.5 1 calc GR . P G 2 H5B H 0.9744 0.6878 0.2660 0.138 Uiso 0.5 1 calc GR . P G 2 H5C H 0.9691 0.5969 0.2842 0.138 Uiso 0.5 1 calc GR . P G 2 C22 C 0.9314(9) 0.9215(10) 0.5029(6) 0.074(2) Uani 0.63 1 d D . P E 2 H22A H 0.9364 0.9805 0.5031 0.111 Uiso 0.63 1 calc GR . P E 2 H22B H 0.9757 0.8963 0.5109 0.111 Uiso 0.63 1 calc GR . P E 2 H22C H 0.9017 0.9055 0.5256 0.111 Uiso 0.63 1 calc GR . P E 2 C19 C 0.9649(7) 0.5448(9) 0.5496(5) 0.0636(18) Uani 0.63 1 d D . P C 2 H19A H 0.9457 0.4903 0.5455 0.095 Uiso 0.63 1 calc GR . P C 2 H19B H 1.0035 0.5439 0.5739 0.095 Uiso 0.63 1 calc GR . P C 2 H19C H 0.9797 0.5629 0.5205 0.095 Uiso 0.63 1 calc GR . P C 2 C6 C 1.0219(11) 0.6466(17) 0.3763(8) 0.092(4) Uani 0.5 1 d D . P G 2 H6A H 1.0268 0.6832 0.4029 0.138 Uiso 0.5 1 calc GR . P G 2 H6B H 1.0656 0.6398 0.3650 0.138 Uiso 0.5 1 calc GR . P G 2 H6C H 1.0056 0.5939 0.3856 0.138 Uiso 0.5 1 calc GR . P G 2 C1AA C 0.5543(8) 0.7587(9) 0.2615(5) 0.0570(18) Uani 0.6 1 d D . P F 1 H1AA H 0.5852 0.7687 0.2382 0.068 Uiso 0.6 1 calc R . P F 1 H1AB H 0.5581 0.7009 0.2705 0.068 Uiso 0.6 1 calc R . P F 1 C3 C 0.4939(12) 0.8095(15) 0.2307(9) 0.0570(18) Uani 0.4 1 d D . P F 2 H3A H 0.4795 0.7769 0.2031 0.085 Uiso 0.4 1 calc GR . P F 2 H3B H 0.4989 0.8661 0.2217 0.085 Uiso 0.4 1 calc GR . P F 2 H3C H 0.4600 0.8058 0.2521 0.085 Uiso 0.4 1 calc GR . P F 2 C7 C 0.9757(12) 0.7756(9) 0.3328(17) 0.092(4) Uani 0.5 1 d D . P G 2 H7A H 0.9596 0.7914 0.3009 0.138 Uiso 0.5 1 calc GR . P G 2 H7B H 1.0227 0.7928 0.3407 0.138 Uiso 0.5 1 calc GR . P G 2 H7C H 0.9478 0.8016 0.3539 0.138 Uiso 0.5 1 calc GR . P G 2 C8 C 0.9966(11) 0.6146(13) 0.3092(8) 0.092(4) Uani 0.5 1 d D . P G 1 H8A H 0.9868 0.5623 0.3227 0.138 Uiso 0.5 1 calc GR . P G 1 H8B H 1.0454 0.6202 0.3093 0.138 Uiso 0.5 1 calc GR . P G 1 H8C H 0.9741 0.6176 0.2774 0.138 Uiso 0.5 1 calc GR . P G 1 C9 C 1.0027(11) 0.6612(17) 0.3876(6) 0.092(4) Uani 0.5 1 d D . P G 1 H9A H 0.9778 0.6891 0.4098 0.138 Uiso 0.5 1 calc GR . P G 1 H9B H 1.0500 0.6786 0.3923 0.138 Uiso 0.5 1 calc GR . P G 1 H9C H 1.0004 0.6026 0.3923 0.138 Uiso 0.5 1 calc GR . P G 1 C10 C 0.9227(12) 0.9423(14) 0.4162(6) 0.074(2) Uani 0.63 1 d D . P E 2 H10A H 0.9014 0.9209 0.3865 0.111 Uiso 0.63 1 calc GR . P E 2 H10B H 0.9719 0.9391 0.4174 0.111 Uiso 0.63 1 calc GR . P E 2 H10C H 0.9094 0.9989 0.4193 0.111 Uiso 0.63 1 calc GR . P E 2 C14 C 0.9058(7) 0.9599(12) 0.2598(7) 0.084(3) Uani 0.6 1 d D . P D 1 H14A H 0.9389 0.9943 0.2472 0.126 Uiso 0.6 1 calc GR . P D 1 H14B H 0.9062 0.9059 0.2460 0.126 Uiso 0.6 1 calc GR . P D 1 H14C H 0.9174 0.9556 0.2935 0.126 Uiso 0.6 1 calc GR . P D 1 C15 C 0.8177(19) 1.023(3) 0.1979(8) 0.084(3) Uani 0.4 1 d D . P D 2 H15A H 0.7962 1.0768 0.1965 0.126 Uiso 0.4 1 calc GR . P D 2 H15B H 0.7869 0.9840 0.1814 0.126 Uiso 0.4 1 calc GR . P D 2 H15C H 0.8592 1.0262 0.1834 0.126 Uiso 0.4 1 calc GR . P D 2 C16 C 0.853(2) 1.0729(15) 0.2778(13) 0.084(3) Uani 0.4 1 d D . P D 2 H16A H 0.8789 1.1101 0.2608 0.126 Uiso 0.4 1 calc GR . P D 2 H16B H 0.8799 1.0572 0.3069 0.126 Uiso 0.4 1 calc GR . P D 2 H16C H 0.8115 1.0997 0.2845 0.126 Uiso 0.4 1 calc GR . P D 2 C1A C 0.9584(11) 0.6091(17) 0.5473(8) 0.0636(18) Uani 0.37 1 d D . P C 1 H1AC H 0.9588 0.5701 0.5220 0.095 Uiso 0.37 1 calc GR . P C 1 H1AD H 0.9990 0.6016 0.5697 0.095 Uiso 0.37 1 calc GR . P C 1 H1AE H 0.9578 0.6642 0.5349 0.095 Uiso 0.37 1 calc GR . P C 1 C1B C 0.8897(13) 0.6517(15) 0.6124(7) 0.0636(18) Uani 0.37 1 d D . P C 1 H1BA H 0.8954 0.7080 0.6030 0.095 Uiso 0.37 1 calc GR . P C 1 H1BB H 0.9246 0.6380 0.6380 0.095 Uiso 0.37 1 calc GR . P C 1 H1BC H 0.8451 0.6450 0.6224 0.095 Uiso 0.37 1 calc GR . P C 1 C1C C 0.8812(13) 0.5090(14) 0.5864(8) 0.0636(18) Uani 0.37 1 d D . P C 1 H1CA H 0.8870 0.5061 0.6203 0.095 Uiso 0.37 1 calc GR . P C 1 H1CB H 0.9125 0.4712 0.5744 0.095 Uiso 0.37 1 calc GR . P C 1 H1CC H 0.8348 0.4944 0.5743 0.095 Uiso 0.37 1 calc GR . P C 1 C1D C 0.8960(9) 0.5955(13) 0.5712(6) 0.0636(18) Uani 0.37 1 d D . P C 1 C1E C 0.9337(15) 0.8302(16) 0.4751(11) 0.074(2) Uani 0.37 1 d D . P E 1 H1EA H 0.9137 0.8054 0.5006 0.111 Uiso 0.37 1 calc GR . P E 1 H1EB H 0.9816 0.8411 0.4848 0.111 Uiso 0.37 1 calc GR . P E 1 H1EC H 0.9290 0.7933 0.4485 0.111 Uiso 0.37 1 calc GR . P E 1 C10A C 0.8977(9) 0.9088(16) 0.4614(11) 0.074(2) Uani 0.37 1 d D . P E 1 C1F C 0.933(2) 0.956(2) 0.4278(11) 0.074(2) Uani 0.37 1 d D . P E 1 H1FA H 0.9202 0.9353 0.3965 0.111 Uiso 0.37 1 calc GR . P E 1 H1FB H 0.9820 0.9511 0.4361 0.111 Uiso 0.37 1 calc GR . P E 1 H1FC H 0.9203 1.0134 0.4289 0.111 Uiso 0.37 1 calc GR . P E 1 C1G C 0.9053(15) 0.9583(17) 0.5062(10) 0.074(2) Uani 0.37 1 d D . P E 1 H1GA H 0.8976 1.0157 0.4988 0.111 Uiso 0.37 1 calc GR . P E 1 H1GB H 0.9509 0.9511 0.5226 0.111 Uiso 0.37 1 calc GR . P E 1 H1GC H 0.8722 0.9398 0.5260 0.111 Uiso 0.37 1 calc GR . P E 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.0722(2) 0.02744(15) 0.03243(16) -0.00328(13) 0.00900(14) 0.00199(16) Cl02 0.162(3) 0.0690(17) 0.0592(15) 0.0047(13) 0.0221(18) 0.0094(19) Cl03 0.116(2) 0.123(2) 0.212(4) -0.012(2) 0.010(2) -0.0230(19) O004 0.045(3) 0.037(3) 0.035(3) 0.012(2) 0.004(2) 0.004(2) Cl00 0.116(2) 0.123(2) 0.212(4) -0.012(2) 0.010(2) -0.0230(19) O006 0.046(3) 0.028(3) 0.041(3) -0.007(2) 0.006(2) 0.005(2) O007 0.060(4) 0.042(3) 0.031(3) -0.003(2) 0.003(3) -0.001(3) O008 0.074(4) 0.040(3) 0.035(3) 0.008(2) -0.017(3) -0.008(3) N2 0.062(4) 0.023(3) 0.044(4) -0.006(3) 0.013(3) 0.010(3) N3 0.064(5) 0.036(3) 0.030(3) 0.001(3) 0.007(3) -0.009(3) N1 0.063(5) 0.032(3) 0.030(3) -0.006(3) 0.007(3) 0.006(3) N4 0.063(5) 0.034(3) 0.031(3) -0.013(3) 0.005(3) 0.009(3) N00D 0.055(4) 0.035(3) 0.036(3) 0.002(3) 0.017(3) 0.012(3) N00E 0.063(5) 0.034(3) 0.029(3) -0.002(3) -0.001(3) -0.003(3) N00F 0.070(5) 0.040(4) 0.028(3) -0.002(3) 0.013(3) -0.009(3) N00G 0.068(5) 0.030(3) 0.051(4) 0.000(3) 0.013(4) 0.003(3) C2 0.052(5) 0.028(4) 0.036(4) 0.000(3) 0.007(4) 0.017(3) C00I 0.056(6) 0.026(4) 0.038(4) 0.002(3) 0.007(4) 0.007(3) C00J 0.066(6) 0.035(4) 0.027(4) 0.003(3) 0.003(4) -0.002(4) C00K 0.056(5) 0.031(4) 0.047(4) 0.008(3) 0.001(4) 0.008(4) C1 0.084(6) 0.026(4) 0.040(4) -0.008(3) 0.010(4) -0.010(4) C00M 0.055(6) 0.028(4) 0.041(4) -0.001(3) 0.006(4) 0.001(3) C00N 0.061(6) 0.035(4) 0.033(4) -0.004(3) 0.007(4) 0.008(4) C00O 0.054(6) 0.032(4) 0.051(5) -0.007(3) 0.015(4) -0.007(4) C00P 0.058(5) 0.032(4) 0.037(4) -0.003(3) 0.011(4) 0.010(4) C00Q 0.048(5) 0.030(4) 0.031(4) 0.004(3) 0.003(3) 0.011(3) C00R 0.066(6) 0.031(4) 0.054(5) 0.005(4) 0.023(5) 0.012(4) C00S 0.088(7) 0.025(4) 0.053(5) -0.003(4) 0.000(5) -0.010(4) C00T 0.056(6) 0.029(4) 0.052(5) -0.006(3) -0.005(4) -0.007(4) C00U 0.052(5) 0.060(5) 0.035(4) 0.015(4) 0.012(4) 0.011(4) C00V 0.069(6) 0.036(4) 0.044(4) -0.004(4) 0.009(4) 0.008(4) C00W 0.065(6) 0.041(4) 0.033(4) 0.006(3) 0.007(4) 0.014(4) C00X 0.047(5) 0.031(4) 0.040(4) 0.008(3) 0.000(4) 0.010(3) C00Y 0.087(7) 0.025(4) 0.049(5) -0.001(3) 0.030(5) 0.004(4) C00Z 0.065(6) 0.055(5) 0.031(4) 0.001(4) 0.005(4) 0.009(4) C010 0.054(5) 0.032(4) 0.037(4) -0.002(3) 0.006(4) 0.011(4) C011 0.068(6) 0.030(4) 0.043(4) 0.000(3) 0.005(4) 0.005(4) C012 0.071(6) 0.045(5) 0.035(4) -0.002(4) 0.014(4) 0.016(4) C013 0.044(5) 0.045(4) 0.028(4) 0.008(3) 0.000(3) 0.007(4) C014 0.079(7) 0.037(4) 0.036(4) 0.005(3) -0.002(4) -0.011(4) C015 0.075(7) 0.047(5) 0.029(4) 0.004(3) -0.007(4) 0.010(4) C016 0.068(6) 0.030(4) 0.031(4) -0.003(3) 0.005(4) 0.001(4) C017 0.064(6) 0.025(4) 0.055(5) -0.001(3) -0.012(4) -0.004(4) C018 0.078(7) 0.037(4) 0.045(5) 0.004(4) 0.002(4) 0.000(4) C019 0.031(4) 0.048(4) 0.037(4) 0.016(3) 0.004(3) 0.005(3) C01A 0.073(6) 0.049(5) 0.029(4) -0.001(3) -0.002(4) 0.007(4) C01B 0.132(10) 0.036(5) 0.033(4) -0.008(4) 0.007(6) -0.004(6) C01C 0.059(5) 0.046(4) 0.035(4) -0.002(4) 0.004(4) 0.011(4) C01D 0.090(7) 0.032(4) 0.024(3) 0.006(3) 0.002(4) -0.003(4) C01E 0.087(7) 0.037(4) 0.032(4) 0.008(3) -0.015(4) -0.020(5) C01F 0.077(6) 0.046(5) 0.028(4) 0.001(3) -0.003(4) -0.010(4) C01G 0.084(7) 0.033(4) 0.037(4) -0.009(3) -0.001(4) 0.000(4) C01H 0.077(7) 0.042(5) 0.039(4) 0.006(4) -0.007(4) -0.016(4) C01I 0.072(7) 0.041(5) 0.064(6) -0.010(4) -0.028(5) 0.015(5) C01J 0.073(7) 0.051(5) 0.077(7) -0.006(5) -0.004(5) 0.004(5) C01K 0.090(7) 0.035(4) 0.044(5) 0.008(4) -0.009(5) -0.014(5) C01L 0.088(8) 0.035(5) 0.065(6) -0.008(4) -0.003(5) 0.023(5) C01M 0.080(7) 0.046(5) 0.035(4) 0.001(4) -0.010(4) -0.004(5) C01N 0.093(7) 0.033(4) 0.043(5) -0.002(3) 0.011(5) 0.007(4) C01O 0.101(8) 0.029(4) 0.034(4) 0.009(3) -0.014(5) 0.004(5) C01P 0.066(6) 0.037(4) 0.032(4) -0.003(3) -0.006(4) -0.007(4) C01Q 0.080(7) 0.030(4) 0.041(4) -0.002(3) -0.013(4) 0.005(4) C01R 0.045(5) 0.052(5) 0.054(5) 0.016(4) 0.011(4) 0.005(4) C01S 0.074(6) 0.048(5) 0.026(4) 0.005(3) -0.008(4) -0.007(4) C01T 0.076(7) 0.038(4) 0.054(5) 0.004(4) 0.006(5) 0.013(4) C01U 0.110(8) 0.039(5) 0.039(4) 0.007(4) -0.008(5) 0.003(5) C01V 0.076(7) 0.055(5) 0.044(5) -0.008(4) 0.017(5) 0.006(5) C01W 0.110(9) 0.040(5) 0.037(5) 0.001(4) 0.001(5) -0.007(5) C01Y 0.069(7) 0.036(4) 0.064(6) -0.004(4) -0.015(5) 0.022(4) C01Z 0.090(7) 0.036(4) 0.042(5) 0.013(4) -0.016(5) 0.007(4) C020 0.061(6) 0.044(5) 0.053(5) 0.004(4) -0.027(4) -0.008(4) C021 0.100(8) 0.045(5) 0.037(4) 0.019(4) -0.016(5) -0.001(5) C022 0.054(4) 0.057(4) 0.059(4) 0.009(3) 0.002(3) 0.010(3) C023 0.052(5) 0.039(4) 0.056(5) 0.011(4) 0.006(4) 0.003(4) C024 0.055(6) 0.027(4) 0.038(4) -0.008(3) 0.010(4) 0.014(4) C025 0.085(8) 0.042(5) 0.090(7) -0.003(5) 0.030(6) 0.027(5) C026 0.072(6) 0.059(6) 0.041(4) 0.005(4) -0.010(4) 0.003(5) C027 0.092(7) 0.042(5) 0.032(4) 0.013(3) -0.014(4) -0.024(5) C20 0.065(4) 0.069(4) 0.052(3) 0.020(3) -0.012(3) 0.009(4) C13 0.083(8) 0.080(5) 0.098(7) 0.016(5) 0.044(6) -0.017(5) C02A 0.087(7) 0.053(5) 0.059(6) 0.004(4) 0.027(5) 0.013(5) C10B 0.063(5) 0.057(5) 0.094(6) 0.005(5) -0.022(4) -0.011(3) C02C 0.058(6) 0.060(6) 0.091(7) 0.027(5) 0.012(6) 0.003(5) C02D 0.109(9) 0.059(6) 0.034(4) 0.006(4) -0.019(5) -0.019(6) C02E 0.062(7) 0.050(6) 0.114(9) -0.004(6) -0.016(6) 0.016(5) C0 0.054(4) 0.057(4) 0.059(4) 0.009(3) 0.002(3) 0.010(3) C4 0.035(6) 0.075(6) 0.160(9) 0.008(6) -0.004(6) 0.011(5) C0AA 0.054(4) 0.057(4) 0.059(4) 0.009(3) 0.002(3) 0.010(3) C02L 0.077(8) 0.056(6) 0.173(13) -0.014(8) 0.022(8) 0.003(6) C12 0.083(8) 0.080(5) 0.098(7) 0.016(5) 0.044(6) -0.017(5) C18 0.065(4) 0.069(4) 0.052(3) 0.020(3) -0.012(3) 0.009(4) C17 0.065(4) 0.069(4) 0.052(3) 0.020(3) -0.012(3) 0.009(4) C21 0.063(5) 0.057(5) 0.094(6) 0.005(5) -0.022(4) -0.011(3) C11 0.083(8) 0.080(5) 0.098(7) 0.016(5) 0.044(6) -0.017(5) C5 0.035(6) 0.075(6) 0.160(9) 0.008(6) -0.004(6) 0.011(5) C22 0.063(5) 0.057(5) 0.094(6) 0.005(5) -0.022(4) -0.011(3) C19 0.065(4) 0.069(4) 0.052(3) 0.020(3) -0.012(3) 0.009(4) C6 0.035(6) 0.075(6) 0.160(9) 0.008(6) -0.004(6) 0.011(5) C1AA 0.054(4) 0.057(4) 0.059(4) 0.009(3) 0.002(3) 0.010(3) C3 0.054(4) 0.057(4) 0.059(4) 0.009(3) 0.002(3) 0.010(3) C7 0.035(6) 0.075(6) 0.160(9) 0.008(6) -0.004(6) 0.011(5) C8 0.035(6) 0.075(6) 0.160(9) 0.008(6) -0.004(6) 0.011(5) C9 0.035(6) 0.075(6) 0.160(9) 0.008(6) -0.004(6) 0.011(5) C10 0.063(5) 0.057(5) 0.094(6) 0.005(5) -0.022(4) -0.011(3) C14 0.083(8) 0.080(5) 0.098(7) 0.016(5) 0.044(6) -0.017(5) C15 0.083(8) 0.080(5) 0.098(7) 0.016(5) 0.044(6) -0.017(5) C16 0.083(8) 0.080(5) 0.098(7) 0.016(5) 0.044(6) -0.017(5) C1A 0.065(4) 0.069(4) 0.052(3) 0.020(3) -0.012(3) 0.009(4) C1B 0.065(4) 0.069(4) 0.052(3) 0.020(3) -0.012(3) 0.009(4) C1C 0.065(4) 0.069(4) 0.052(3) 0.020(3) -0.012(3) 0.009(4) C1D 0.065(4) 0.069(4) 0.052(3) 0.020(3) -0.012(3) 0.009(4) C1E 0.063(5) 0.057(5) 0.094(6) 0.005(5) -0.022(4) -0.011(3) C10A 0.063(5) 0.057(5) 0.094(6) 0.005(5) -0.022(4) -0.011(3) C1F 0.063(5) 0.057(5) 0.094(6) 0.005(5) -0.022(4) -0.011(3) C1G 0.063(5) 0.057(5) 0.094(6) 0.005(5) -0.022(4) -0.011(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Ir1 N3 90.2(2) 3_666 . ? N2 Ir1 N4 91.0(2) 3_666 . ? N2 Ir1 C2 80.3(3) 3_666 3_666 ? N2 Ir1 C1 96.0(3) 3_666 . ? N1 Ir1 N2 174.1(3) . 3_666 ? N1 Ir1 N3 94.0(2) . . ? N1 Ir1 N4 93.9(2) . . ? N1 Ir1 C2 94.9(3) . 3_666 ? N1 Ir1 C1 80.3(3) . . ? N4 Ir1 N3 78.0(2) . . ? C2 Ir1 N3 100.3(3) 3_666 . ? C2 Ir1 N4 171.2(3) 3_666 . ? C1 Ir1 N3 170.8(3) . . ? C1 Ir1 N4 95.1(3) . . ? C1 Ir1 C2 87.4(3) . 3_666 ? C019 O004 C022 113.0(6) . . ? C00M O006 C00Y 111.6(6) . . ? C016 O007 C01F 113.1(6) . . ? C027 O008 C01K 113.5(6) . . ? N00G N2 Ir1 131.4(5) . 3_666 ? N00G N2 C00P 112.1(6) . . ? C00P N2 Ir1 116.4(5) . 3_666 ? C00J N3 Ir1 113.7(5) . . ? C00O N3 Ir1 128.6(6) . . ? C00O N3 C00J 117.7(7) . . ? N00E N1 Ir1 131.5(5) . . ? N00E N1 C012 112.4(6) . . ? C012 N1 Ir1 116.1(5) . . ? C01D N4 Ir1 113.6(5) . . ? C01G N4 Ir1 128.2(6) . . ? C01G N4 C01D 118.1(7) . . ? N00G N00D C00R 118.2(6) . . ? C00N N00D N00G 113.1(6) . . ? C00N N00D C00R 128.7(6) . . ? N1 N00E N00F 103.6(6) . . ? N00E N00F C01S 118.7(7) . . ? N00E N00F C01V 112.7(6) . . ? C01V N00F C01S 128.3(7) . . ? N2 N00G N00D 103.4(6) . . ? C00Q C2 Ir1 113.8(5) . 3_666 ? C010 C2 Ir1 130.2(5) . 3_666 ? C010 C2 C00Q 115.9(7) . . ? C00M C00I C00K 121.2(7) . . ? C00T C00I C00K 119.9(7) . . ? C00T C00I C00M 118.7(7) . . ? N3 C00J C015 123.4(7) . . ? N3 C00J C01D 117.2(8) . . ? C015 C00J C01D 119.4(8) . . ? C00I C00K H00A 110.1 . . ? C00I C00K H00B 110.1 . . ? H00A C00K H00B 108.4 . . ? C00X C00K C00I 108.1(6) . . ? C00X C00K H00A 110.1 . . ? C00X C00K H00B 110.1 . . ? C00S C1 Ir1 128.1(7) . . ? C01N C1 Ir1 114.3(6) . . ? C01N C1 C00S 117.6(9) . . ? C00I C00M O006 119.7(7) . . ? C00I C00M C01P 119.9(8) . . ? C01P C00M O006 120.4(7) . . ? N00D C00N H00N 127.6 . . ? N00D C00N C00P 104.7(6) . . ? C00P C00N H00N 127.6 . . ? N3 C00O H00O 118.7 . . ? N3 C00O C00V 122.7(8) . . ? C00V C00O H00O 118.7 . . ? N2 C00P C00N 106.7(7) . . ? N2 C00P C00Q 115.3(6) . . ? C00N C00P C00Q 138.0(7) . . ? C2 C00Q C00P 114.0(6) . . ? C00W C00Q C2 122.8(7) . . ? C00W C00Q C00P 123.1(7) . . ? N00D C00R H00C 108.7 . . ? N00D C00R H00D 108.7 . . ? H00C C00R H00D 107.6 . . ? C00Y C00R N00D 114.2(6) . . ? C00Y C00R H00C 108.7 . . ? C00Y C00R H00D 108.7 . . ? C1 C00S H00S 120.1 . . ? C01L C00S C1 119.9(9) . . ? C01L C00S H00S 120.1 . . ? C00I C00T H00T 118.0 . . ? C00I C00T C017 124.0(8) . . ? C017 C00T H00T 118.0 . . ? C013 C00U H00U 118.9 . . ? C01R C00U H00U 118.9 . . ? C01R C00U C013 122.3(8) . . ? C00O C00V H00V 119.5 . . ? C00O C00V C00Z 121.0(8) . . ? C00Z C00V H00V 119.5 . . ? C00Q C00W H00W 120.0 . . ? C00Q C00W C01A 120.1(7) . . ? C01A C00W H00W 120.0 . . ? C019 C00X C00K 120.8(7) . . ? C023 C00X C00K 120.4(7) . . ? C023 C00X C019 118.0(7) . . ? O006 C00Y C00R 110.2(7) . . ? O006 C00Y H00E 109.6 . . ? O006 C00Y H00F 109.6 . . ? C00R C00Y H00E 109.6 . . ? C00R C00Y H00F 109.6 . . ? H00E C00Y H00F 108.1 . . ? C00V C00Z H00Z 121.2 . . ? C00V C00Z C015 117.6(8) . . ? C015 C00Z H00Z 121.2 . . ? C2 C010 H010 118.6 . . ? C2 C010 C011 122.8(7) . . ? C011 C010 H010 118.6 . . ? C010 C011 H011 119.7 . . ? C010 C011 C01A 120.7(8) . . ? C01A C011 H011 119.7 . . ? N1 C012 C01N 114.1(7) . . ? C01V C012 N1 106.9(7) . . ? C01V C012 C01N 139.0(9) . . ? C00U C013 C01C 120.0(7) . . ? C019 C013 C00U 117.9(7) . . ? C019 C013 C01C 121.7(7) . . ? C01E C014 C01H 122.3(7) . . ? C01E C014 C027 118.1(9) . . ? C027 C014 C01H 118.9(8) . . ? C00J C015 C026 118.9(8) . . ? C00Z C015 C00J 117.6(8) . . ? C00Z C015 C026 123.5(9) . . ? C01Q C016 O007 119.6(7) . . ? C01Q C016 C024 120.3(8) . . ? C024 C016 O007 120.1(7) . . ? C00T C017 C020 115.6(8) . . ? C00T C017 C10B 125.8(10) . . ? C00T C017 C10A 126.1(13) . . ? C020 C017 C10B 118.1(9) . . ? C020 C017 C10A 117.9(13) . . ? H01A C018 H01B 107.9 . . ? C01J C018 H01A 109.3 . . ? C01J C018 H01B 109.3 . . ? C01K C018 H01A 109.3 . . ? C01K C018 H01B 109.3 . . ? C01K C018 C01J 111.8(7) . . ? O004 C019 C00X 117.7(6) . . ? C013 C019 O004 120.3(7) . . ? C013 C019 C00X 121.8(7) . . ? C00W C01A C011 117.8(7) . . ? C00W C01A H01C 121.1 . . ? C011 C01A H01C 121.1 . . ? C01G C01B H01D 119.9 . . ? C01W C01B H01D 119.9 . . ? C01W C01B C01G 120.2(9) . . ? C013 C01C H01E 109.7 . . ? C013 C01C H01F 109.7 . . ? H01E C01C H01F 108.2 . . ? C024 C01C C013 110.0(6) . . ? C024 C01C H01E 109.7 . . ? C024 C01C H01F 109.7 . . ? N4 C01D C00J 117.3(7) . . ? N4 C01D C01M 123.1(8) . . ? C01M C01D C00J 119.6(9) . . ? C014 C01E H01G 118.8 . . ? C014 C01E C021 122.3(8) . . ? C021 C01E H01G 118.8 . . ? O007 C01F H01H 109.7 . . ? O007 C01F H01I 109.7 . . ? O007 C01F C01S 110.0(6) . . ? H01H C01F H01I 108.2 . . ? C01S C01F H01H 109.7 . . ? C01S C01F H01I 109.7 . . ? N4 C01G C01B 122.4(9) . . ? N4 C01G H01J 118.8 . . ? C01B C01G H01J 118.8 . . ? C014 C01H H01K 110.4 . . ? C014 C01H H01L 110.4 . . ? C014 C01H C01P 106.5(7) . . ? H01K C01H H01L 108.6 . . ? C01P C01H H01K 110.4 . . ? C01P C01H H01L 110.4 . . ? C01Q C01I H01M 118.6 . . ? C01Q C01I C01Y 122.9(8) . . ? C01Y C01I H01M 118.6 . . ? C018 C01J H01N 109.5 . . ? C018 C01J H01O 109.5 . . ? C018 C01J H01P 109.5 . . ? H01N C01J H01O 109.5 . . ? H01N C01J H01P 109.5 . . ? H01O C01J H01P 109.5 . . ? O008 C01K C018 108.6(6) . . ? O008 C01K H01Q 110.0 . . ? O008 C01K H01R 110.0 . . ? C018 C01K H01Q 110.0 . . ? C018 C01K H01R 110.0 . . ? H01Q C01K H01R 108.3 . . ? C00S C01L H01S 118.6 . . ? C025 C01L C00S 122.8(8) . . ? C025 C01L H01S 118.6 . . ? C01D C01M C01W 116.4(9) . . ? C02D C01M C01D 119.5(8) . . ? C02D C01M C01W 124.1(9) . . ? C1 C01N C012 115.1(8) . . ? C1 C01N C02A 121.6(8) . . ? C02A C01N C012 123.3(8) . . ? C01Z C01O C01U 122.0(9) . . ? C01Z C01O C027 118.9(8) . . ? C027 C01O C01U 119.0(8) . . ? C00M C01P C01H 122.7(8) . . ? C00M C01P C020 118.3(7) . . ? C020 C01P C01H 118.6(7) . . ? C016 C01Q C01U 119.5(9) . . ? C01I C01Q C016 119.6(8) . . ? C01I C01Q C01U 120.8(8) . . ? C00U C01R C023 117.4(7) . . ? C00U C01R C02C 120.0(8) . . ? C023 C01R C02C 122.7(8) . . ? N00F C01S C01F 113.6(7) . . ? N00F C01S H01T 108.9 . . ? N00F C01S H01U 108.9 . . ? C01F C01S H01T 108.9 . . ? C01F C01S H01U 108.9 . . ? H01T C01S H01U 107.7 . . ? C01Y C01T H01V 117.1 . . ? C024 C01T H01V 117.1 . . ? C024 C01T C01Y 125.8(9) . . ? C01O C01U H01W 109.2 . . ? C01O C01U H01X 109.2 . . ? C01Q C01U C01O 112.0(7) . . ? C01Q C01U H01W 109.2 . . ? C01Q C01U H01X 109.2 . . ? H01W C01U H01X 107.9 . . ? N00F C01V H01Y 127.8 . . ? C012 C01V N00F 104.4(8) . . ? C012 C01V H01Y 127.8 . . ? C01B C01W C01M 119.7(9) . . ? C01B C01W H01Z 120.1 . . ? C01M C01W H01Z 120.1 . . ? C01I C01Y C02E 123.6(8) . . ? C01T C01Y C01I 114.0(9) . . ? C01T C01Y C02E 122.3(9) . . ? C01O C01Z H01 118.6 . . ? C01O C01Z C021 122.9(9) . . ? C021 C01Z H01 118.6 . . ? C017 C020 C01P 123.1(8) . . ? C017 C020 H020 118.4 . . ? C01P C020 H020 118.4 . . ? C01E C021 C20 122.4(9) . . ? C01E C021 C1D 115.1(11) . . ? C01Z C021 C01E 117.3(8) . . ? C01Z C021 C20 120.0(10) . . ? C01Z C021 C1D 126.8(11) . . ? O004 C022 H02C 109.6 . . ? O004 C022 H02D 109.6 . . ? O004 C022 H02A 109.3 . . ? O004 C022 H02B 109.3 . . ? O004 C022 C0 110.5(11) . . ? O004 C022 C1AA 111.6(8) . . ? H02C C022 H02D 108.1 . . ? H02A C022 H02B 108.0 . . ? C0 C022 H02C 109.6 . . ? C0 C022 H02D 109.6 . . ? C1AA C022 H02A 109.3 . . ? C1AA C022 H02B 109.3 . . ? C00X C023 C01R 122.3(8) . . ? C00X C023 H023 118.9 . . ? C01R C023 H023 118.9 . . ? C016 C024 C01C 123.3(8) . . ? C01T C024 C016 116.9(7) . . ? C01T C024 C01C 119.8(7) . . ? C01L C025 H025 120.8 . . ? C01L C025 C02A 118.5(9) . . ? C02A C025 H025 120.8 . . ? C015 C026 H026 120.1 . . ? C02D C026 C015 119.8(9) . . ? C02D C026 H026 120.1 . . ? O008 C027 C014 118.4(9) . . ? O008 C027 C01O 120.9(7) . . ? C01O C027 C014 120.5(8) . . ? C18 C20 C021 106.2(10) . . ? C18 C20 C17 108.0(12) . . ? C17 C20 C021 112.1(10) . . ? C19 C20 C021 116.8(10) . . ? C19 C20 C18 107.1(11) . . ? C19 C20 C17 106.2(11) . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C02C C13 H13A 109.5 . . ? C02C C13 H13B 109.5 . . ? C02C C13 H13C 109.5 . . ? C01N C02A H02E 120.2 . . ? C025 C02A C01N 119.6(9) . . ? C025 C02A H02E 120.2 . . ? C017 C10B C21 109.0(12) . . ? C017 C10B C22 113.0(13) . . ? C22 C10B C21 105.7(13) . . ? C10 C10B C017 109.0(14) . . ? C10 C10B C21 105.5(15) . . ? C10 C10B C22 114.1(13) . . ? C01R C02C C12 104.9(10) . . ? C01R C02C C11 110.5(12) . . ? C01R C02C C14 108.5(9) . . ? C13 C02C C01R 111.8(13) . . ? C13 C02C C12 101.9(16) . . ? C13 C02C C14 107.4(15) . . ? C12 C02C C14 122.2(17) . . ? C15 C02C C01R 118.4(13) . . ? C15 C02C C11 90(2) . . ? C16 C02C C01R 111.5(19) . . ? C16 C02C C11 117(2) . . ? C16 C02C C15 108(2) . . ? C01M C02D H02F 118.7 . . ? C026 C02D C01M 122.6(9) . . ? C026 C02D H02F 118.7 . . ? C01Y C02E C4 118.7(11) . . ? C01Y C02E C5 107.5(11) . . ? C01Y C02E C6 118.5(13) . . ? C01Y C02E C7 104.8(11) . . ? C01Y C02E C8 105.7(11) . . ? C01Y C02E C9 103.2(12) . . ? C4 C02E C9 106(2) . . ? C6 C02E C5 107.2(14) . . ? C6 C02E C7 114.0(19) . . ? C7 C02E C5 104(2) . . ? C8 C02E C4 118.2(18) . . ? C8 C02E C9 102.7(14) . . ? C022 C0 H0A 109.7 . . ? C022 C0 H0B 109.7 . . ? H0A C0 H0B 108.2 . . ? C3 C0 C022 109.9(17) . . ? C3 C0 H0A 109.7 . . ? C3 C0 H0B 109.7 . . ? C02E C4 H4A 109.5 . . ? C02E C4 H4B 109.5 . . ? C02E C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? H0AA C0AA H0AB 109.5 . . ? H0AA C0AA H0AC 109.5 . . ? H0AB C0AA H0AC 109.5 . . ? C1AA C0AA H0AA 109.5 . . ? C1AA C0AA H0AB 109.5 . . ? C1AA C0AA H0AC 109.5 . . ? Cl03 C02L H02G 108.9 . . ? Cl03 C02L H02H 108.9 . . ? Cl00 C02L Cl03 113.2(7) . . ? Cl00 C02L H02G 108.9 . . ? Cl00 C02L H02H 108.9 . . ? H02G C02L H02H 107.8 . . ? C02C C12 H12A 109.5 . . ? C02C C12 H12B 109.5 . . ? C02C C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C20 C18 H18A 109.5 . . ? C20 C18 H18B 109.5 . . ? C20 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C17 H17A 109.5 . . ? C20 C17 H17B 109.5 . . ? C20 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C10B C21 H21A 109.5 . . ? C10B C21 H21B 109.5 . . ? C10B C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C02C C11 H11A 109.5 . . ? C02C C11 H11B 109.5 . . ? C02C C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C02E C5 H5A 109.5 . . ? C02E C5 H5B 109.5 . . ? C02E C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C10B C22 H22A 109.5 . . ? C10B C22 H22B 109.5 . . ? C10B C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C19 H19A 109.5 . . ? C20 C19 H19B 109.5 . . ? C20 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C02E C6 H6A 109.5 . . ? C02E C6 H6B 109.5 . . ? C02E C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C022 C1AA H1AA 109.4 . . ? C022 C1AA H1AB 109.4 . . ? C0AA C1AA C022 111.3(12) . . ? C0AA C1AA H1AA 109.4 . . ? C0AA C1AA H1AB 109.4 . . ? H1AA C1AA H1AB 108.0 . . ? C0 C3 H3A 109.5 . . ? C0 C3 H3B 109.5 . . ? C0 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C02E C7 H7A 109.5 . . ? C02E C7 H7B 109.5 . . ? C02E C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C02E C8 H8A 109.5 . . ? C02E C8 H8B 109.5 . . ? C02E C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C02E C9 H9A 109.5 . . ? C02E C9 H9B 109.5 . . ? C02E C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C10B C10 H10A 109.5 . . ? C10B C10 H10B 109.5 . . ? C10B C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C02C C14 H14A 109.5 . . ? C02C C14 H14B 109.5 . . ? C02C C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C02C C15 H15A 109.5 . . ? C02C C15 H15B 109.5 . . ? C02C C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C02C C16 H16A 109.5 . . ? C02C C16 H16B 109.5 . . ? C02C C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? H1AC C1A H1AD 109.5 . . ? H1AC C1A H1AE 109.5 . . ? H1AD C1A H1AE 109.5 . . ? C1D C1A H1AC 109.5 . . ? C1D C1A H1AD 109.5 . . ? C1D C1A H1AE 109.5 . . ? H1BA C1B H1BB 109.5 . . ? H1BA C1B H1BC 109.5 . . ? H1BB C1B H1BC 109.5 . . ? C1D C1B H1BA 109.5 . . ? C1D C1B H1BB 109.5 . . ? C1D C1B H1BC 109.5 . . ? H1CA C1C H1CB 109.5 . . ? H1CA C1C H1CC 109.5 . . ? H1CB C1C H1CC 109.5 . . ? C1D C1C H1CA 109.5 . . ? C1D C1C H1CB 109.5 . . ? C1D C1C H1CC 109.5 . . ? C1A C1D C021 94.9(14) . . ? C1A C1D C1B 115(2) . . ? C1A C1D C1C 118(2) . . ? C1B C1D C021 114.3(16) . . ? C1B C1D C1C 107.4(18) . . ? C1C C1D C021 106.7(14) . . ? H1EA C1E H1EB 109.5 . . ? H1EA C1E H1EC 109.5 . . ? H1EB C1E H1EC 109.5 . . ? C10A C1E H1EA 109.5 . . ? C10A C1E H1EB 109.5 . . ? C10A C1E H1EC 109.5 . . ? C017 C10A C1E 107.8(19) . . ? C017 C10A C1F 119(2) . . ? C017 C10A C1G 107.6(19) . . ? C1E C10A C1G 104(2) . . ? C1F C10A C1E 112(2) . . ? C1F C10A C1G 106(2) . . ? C10A C1F H1FA 109.5 . . ? C10A C1F H1FB 109.5 . . ? C10A C1F H1FC 109.5 . . ? H1FA C1F H1FB 109.5 . . ? H1FA C1F H1FC 109.5 . . ? H1FB C1F H1FC 109.5 . . ? C10A C1G H1GA 109.5 . . ? C10A C1G H1GB 109.5 . . ? C10A C1G H1GC 109.5 . . ? H1GA C1G H1GB 109.5 . . ? H1GA C1G H1GC 109.5 . . ? H1GB C1G H1GC 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 2.026(6) 3_666 ? Ir1 N3 2.141(7) . ? Ir1 N1 2.024(6) . ? Ir1 N4 2.131(6) . ? Ir1 C2 2.038(8) 3_666 ? Ir1 C1 2.028(9) . ? Cl03 C02L 1.756(13) . ? O004 C019 1.384(8) . ? O004 C022 1.452(10) . ? Cl00 C02L 1.710(13) . ? O006 C00M 1.405(9) . ? O006 C00Y 1.432(8) . ? O007 C016 1.408(10) . ? O007 C01F 1.415(9) . ? O008 C01K 1.427(10) . ? O008 C027 1.369(10) . ? N2 Ir1 2.026(6) 3_666 ? N2 N00G 1.330(9) . ? N2 C00P 1.348(9) . ? N3 C00J 1.350(10) . ? N3 C00O 1.325(9) . ? N1 N00E 1.314(8) . ? N1 C012 1.369(10) . ? N4 C01D 1.359(11) . ? N4 C01G 1.341(9) . ? N00D N00G 1.348(8) . ? N00D C00N 1.341(10) . ? N00D C00R 1.484(10) . ? N00E N00F 1.350(9) . ? N00F C01S 1.483(9) . ? N00F C01V 1.370(11) . ? C2 Ir1 2.038(8) 3_666 ? C2 C00Q 1.422(10) . ? C2 C010 1.369(11) . ? C00I C00K 1.532(10) . ? C00I C00M 1.390(10) . ? C00I C00T 1.378(11) . ? C00J C015 1.405(12) . ? C00J C01D 1.447(11) . ? C00K H00A 0.9900 . ? C00K H00B 0.9900 . ? C00K C00X 1.500(10) . ? C1 C00S 1.405(11) . ? C1 C01N 1.397(12) . ? C00M C01P 1.395(11) . ? C00N H00N 0.9500 . ? C00N C00P 1.373(11) . ? C00O H00O 0.9500 . ? C00O C00V 1.370(11) . ? C00P C00Q 1.462(11) . ? C00Q C00W 1.379(10) . ? C00R H00C 0.9900 . ? C00R H00D 0.9900 . ? C00R C00Y 1.459(12) . ? C00S H00S 0.9500 . ? C00S C01L 1.384(13) . ? C00T H00T 0.9500 . ? C00T C017 1.383(11) . ? C00U H00U 0.9500 . ? C00U C013 1.412(11) . ? C00U C01R 1.381(12) . ? C00V H00V 0.9500 . ? C00V C00Z 1.383(12) . ? C00W H00W 0.9500 . ? C00W C01A 1.397(12) . ? C00X C019 1.415(10) . ? C00X C023 1.373(11) . ? C00Y H00E 0.9900 . ? C00Y H00F 0.9900 . ? C00Z H00Z 0.9500 . ? C00Z C015 1.402(11) . ? C010 H010 0.9500 . ? C010 C011 1.391(11) . ? C011 H011 0.9500 . ? C011 C01A 1.407(11) . ? C012 C01N 1.463(11) . ? C012 C01V 1.354(11) . ? C013 C019 1.367(10) . ? C013 C01C 1.528(11) . ? C014 C01E 1.373(12) . ? C014 C01H 1.505(12) . ? C014 C027 1.423(11) . ? C015 C026 1.434(12) . ? C016 C01Q 1.392(11) . ? C016 C024 1.396(10) . ? C017 C020 1.386(12) . ? C017 C10B 1.520(15) . ? C017 C10A 1.498(18) . ? C018 H01A 0.9900 . ? C018 H01B 0.9900 . ? C018 C01J 1.525(12) . ? C018 C01K 1.508(12) . ? C01A H01C 0.9500 . ? C01B H01D 0.9500 . ? C01B C01G 1.371(12) . ? C01B C01W 1.352(14) . ? C01C H01E 0.9900 . ? C01C H01F 0.9900 . ? C01C C024 1.521(10) . ? C01D C01M 1.393(12) . ? C01E H01G 0.9500 . ? C01E C021 1.404(13) . ? C01F H01H 0.9900 . ? C01F H01I 0.9900 . ? C01F C01S 1.493(11) . ? C01G H01J 0.9500 . ? C01H H01K 0.9900 . ? C01H H01L 0.9900 . ? C01H C01P 1.539(11) . ? C01I H01M 0.9500 . ? C01I C01Q 1.366(13) . ? C01I C01Y 1.415(13) . ? C01J H01N 0.9800 . ? C01J H01O 0.9800 . ? C01J H01P 0.9800 . ? C01K H01Q 0.9900 . ? C01K H01R 0.9900 . ? C01L H01S 0.9500 . ? C01L C025 1.372(13) . ? C01M C01W 1.427(12) . ? C01M C02D 1.386(14) . ? C01N C02A 1.409(13) . ? C01O C01U 1.529(11) . ? C01O C01Z 1.371(11) . ? C01O C027 1.391(13) . ? C01P C020 1.400(12) . ? C01Q C01U 1.520(12) . ? C01R C023 1.408(11) . ? C01R C02C 1.536(12) . ? C01S H01T 0.9900 . ? C01S H01U 0.9900 . ? C01T H01V 0.9500 . ? C01T C01Y 1.380(12) . ? C01T C024 1.379(12) . ? C01U H01W 0.9900 . ? C01U H01X 0.9900 . ? C01V H01Y 0.9500 . ? C01W H01Z 0.9500 . ? C01Y C02E 1.518(14) . ? C01Z H01 0.9500 . ? C01Z C021 1.384(12) . ? C020 H020 0.9500 . ? C021 C20 1.582(14) . ? C021 C1D 1.554(17) . ? C022 H02C 0.9900 . ? C022 H02D 0.9900 . ? C022 H02A 0.9900 . ? C022 H02B 0.9900 . ? C022 C0 1.547(17) . ? C022 C1AA 1.542(15) . ? C023 H023 0.9500 . ? C025 H025 0.9500 . ? C025 C02A 1.391(13) . ? C026 H026 0.9500 . ? C026 C02D 1.366(13) . ? C20 C18 1.542(13) . ? C20 C17 1.549(13) . ? C20 C19 1.537(13) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C13 C02C 1.522(14) . ? C02A H02E 0.9500 . ? C10B C21 1.534(14) . ? C10B C22 1.528(13) . ? C10B C10 1.493(13) . ? C02C C12 1.542(14) . ? C02C C11 1.549(15) . ? C02C C14 1.547(13) . ? C02C C15 1.532(15) . ? C02C C16 1.528(15) . ? C02D H02F 0.9500 . ? C02E C4 1.535(15) . ? C02E C5 1.558(15) . ? C02E C6 1.535(14) . ? C02E C7 1.551(15) . ? C02E C8 1.520(14) . ? C02E C9 1.552(15) . ? C0 H0A 0.9900 . ? C0 H0B 0.9900 . ? C0 C3 1.538(10) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C0AA H0AA 0.9800 . ? C0AA H0AB 0.9800 . ? C0AA H0AC 0.9800 . ? C0AA C1AA 1.533(9) . ? C02L H02G 0.9900 . ? C02L H02H 0.9900 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C1AA H1AA 0.9900 . ? C1AA H1AB 0.9900 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C1A H1AC 0.9800 . ? C1A H1AD 0.9800 . ? C1A H1AE 0.9800 . ? C1A C1D 1.523(15) . ? C1B H1BA 0.9800 . ? C1B H1BB 0.9800 . ? C1B H1BC 0.9800 . ? C1B C1D 1.534(15) . ? C1C H1CA 0.9800 . ? C1C H1CB 0.9800 . ? C1C H1CC 0.9800 . ? C1C C1D 1.538(15) . ? C1E H1EA 0.9800 . ? C1E H1EB 0.9800 . ? C1E H1EC 0.9800 . ? C1E C10A 1.512(15) . ? C10A C1F 1.503(15) . ? C10A C1G 1.532(16) . ? C1F H1FA 0.9800 . ? C1F H1FB 0.9800 . ? C1F H1FC 0.9800 . ? C1G H1GA 0.9800 . ? C1G H1GB 0.9800 . ? C1G H1GC 0.9800 . ? 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 N00G N00D 178.0(5) 3_666 . . . ? Ir1 N2 C00P C00N -178.5(5) 3_666 . . . ? Ir1 N2 C00P C00Q 3.6(8) 3_666 . . . ? Ir1 N3 C00J C015 178.9(6) . . . . ? Ir1 N3 C00J C01D -3.0(8) . . . . ? Ir1 N3 C00O C00V -179.6(6) . . . . ? Ir1 N1 N00E N00F -178.5(5) . . . . ? Ir1 N1 C012 C01N -1.5(9) . . . . ? Ir1 N1 C012 C01V 178.6(6) . . . . ? Ir1 N4 C01D C00J 4.3(8) . . . . ? Ir1 N4 C01D C01M -173.4(6) . . . . ? Ir1 N4 C01G C01B 172.3(6) . . . . ? Ir1 C2 C00Q C00P 2.6(8) 3_666 . . . ? Ir1 C2 C00Q C00W -176.3(6) 3_666 . . . ? Ir1 C2 C010 C011 175.4(6) 3_666 . . . ? Ir1 C1 C00S C01L 178.2(6) . . . . ? Ir1 C1 C01N C012 1.7(10) . . . . ? Ir1 C1 C01N C02A -177.0(7) . . . . ? O004 C022 C0 C3 -168.6(15) . . . . ? O004 C022 C1AA C0AA -178.9(10) . . . . ? O006 C00M C01P C01H 12.4(11) . . . . ? O006 C00M C01P C020 -173.9(7) . . . . ? O007 C016 C01Q C01I 175.4(7) . . . . ? O007 C016 C01Q C01U -7.8(11) . . . . ? O007 C016 C024 C01C 7.7(10) . . . . ? O007 C016 C024 C01T -174.0(6) . . . . ? O007 C01F C01S N00F -76.1(9) . . . . ? N2 C00P C00Q C2 -4.0(9) . . . . ? N2 C00P C00Q C00W 174.9(7) . . . . ? N3 C00J C015 C00Z 0.4(11) . . . . ? N3 C00J C015 C026 -178.8(7) . . . . ? N3 C00J C01D N4 -0.9(10) . . . . ? N3 C00J C01D C01M 176.9(7) . . . . ? N3 C00O C00V C00Z 0.9(12) . . . . ? N1 N00E N00F C01S 173.8(6) . . . . ? N1 N00E N00F C01V -0.4(8) . . . . ? N1 C012 C01N C1 -0.1(11) . . . . ? N1 C012 C01N C02A 178.5(8) . . . . ? N1 C012 C01V N00F 0.5(9) . . . . ? N4 C01D C01M C01W -1.6(11) . . . . ? N4 C01D C01M C02D -178.8(7) . . . . ? N00D C00N C00P N2 0.3(8) . . . . ? N00D C00N C00P C00Q 177.6(8) . . . . ? N00D C00R C00Y O006 68.3(8) . . . . ? N00E N1 C012 C01N 179.1(7) . . . . ? N00E N1 C012 C01V -0.9(9) . . . . ? N00E N00F C01S C01F 137.9(7) . . . . ? N00E N00F C01V C012 -0.1(9) . . . . ? N00G N2 C00P C00N -0.4(9) . . . . ? N00G N2 C00P C00Q -178.3(6) . . . . ? N00G N00D C00N C00P -0.2(9) . . . . ? N00G N00D C00R C00Y 58.4(9) . . . . ? C2 C00Q C00W C01A 0.7(12) . . . . ? C2 C010 C011 C01A -0.2(12) . . . . ? C00I C00K C00X C019 75.5(9) . . . . ? C00I C00K C00X C023 -94.4(8) . . . . ? C00I C00M C01P C01H -167.9(7) . . . . ? C00I C00M C01P C020 5.8(11) . . . . ? C00I C00T C017 C020 2.2(12) . . . . ? C00I C00T C017 C10B 174.2(10) . . . . ? C00I C00T C017 C10A -170.4(15) . . . . ? C00J N3 C00O C00V 0.7(11) . . . . ? C00J C015 C026 C02D 0.0(12) . . . . ? C00J C01D C01M C01W -179.2(7) . . . . ? C00J C01D C01M C02D 3.6(11) . . . . ? C00K C00I C00M O006 -9.3(10) . . . . ? C00K C00I C00M C01P 171.0(7) . . . . ? C00K C00I C00T C017 -175.2(7) . . . . ? C00K C00X C019 O004 10.2(10) . . . . ? C00K C00X C019 C013 -163.7(7) . . . . ? C00K C00X C023 C01R 168.4(7) . . . . ? C1 C00S C01L C025 -0.8(14) . . . . ? C1 C01N C02A C025 -2.4(15) . . . . ? C00M O006 C00Y C00R 164.3(6) . . . . ? C00M C00I C00K C00X -123.7(7) . . . . ? C00M C00I C00T C017 0.3(11) . . . . ? C00M C01P C020 C017 -3.2(12) . . . . ? C00N N00D N00G N2 0.0(8) . . . . ? C00N N00D C00R C00Y -120.9(9) . . . . ? C00N C00P C00Q C2 178.9(9) . . . . ? C00N C00P C00Q C00W -2.2(14) . . . . ? C00O N3 C00J C015 -1.4(10) . . . . ? C00O N3 C00J C01D 176.7(6) . . . . ? C00O C00V C00Z C015 -1.9(12) . . . . ? C00P N2 N00G N00D 0.2(8) . . . . ? C00P C00Q C00W C01A -178.0(7) . . . . ? C00Q C2 C010 C011 -0.7(11) . . . . ? C00Q C00W C01A C011 -1.6(12) . . . . ? C00R N00D N00G N2 -179.4(6) . . . . ? C00R N00D C00N C00P 179.1(7) . . . . ? C00S C1 C01N C012 179.5(7) . . . . ? C00S C1 C01N C02A 0.8(13) . . . . ? C00S C01L C025 C02A -0.7(15) . . . . ? C00T C00I C00K C00X 51.7(9) . . . . ? C00T C00I C00M O006 175.2(6) . . . . ? C00T C00I C00M C01P -4.4(11) . . . . ? C00T C017 C020 C01P -0.8(12) . . . . ? C00T C017 C10B C21 -113.7(13) . . . . ? C00T C017 C10B C22 129.0(12) . . . . ? C00T C017 C10B C10 1.0(16) . . . . ? C00T C017 C10A C1E -141.6(19) . . . . ? C00T C017 C10A C1F -13(3) . . . . ? C00T C017 C10A C1G 107(2) . . . . ? C00U C013 C019 O004 179.9(6) . . . . ? C00U C013 C019 C00X -6.5(11) . . . . ? C00U C013 C01C C024 88.6(8) . . . . ? C00U C01R C023 C00X -2.7(12) . . . . ? C00U C01R C02C C13 -177.7(13) . . . . ? C00U C01R C02C C12 72.6(17) . . . . ? C00U C01R C02C C11 -29.0(17) . . . . ? C00U C01R C02C C14 -59.4(13) . . . . ? C00U C01R C02C C15 72(3) . . . . ? C00U C01R C02C C16 -161.1(18) . . . . ? C00V C00Z C015 C00J 1.3(11) . . . . ? C00V C00Z C015 C026 -179.6(8) . . . . ? C00Y O006 C00M C00I -83.6(8) . . . . ? C00Y O006 C00M C01P 96.0(8) . . . . ? C00Z C015 C026 C02D -179.1(8) . . . . ? C010 C2 C00Q C00P 179.3(6) . . . . ? C010 C2 C00Q C00W 0.4(11) . . . . ? C010 C011 C01A C00W 1.4(12) . . . . ? C012 N1 N00E N00F 0.8(8) . . . . ? C012 C01N C02A C025 179.1(9) . . . . ? C013 C00U C01R C023 2.6(12) . . . . ? C013 C00U C01R C02C -179.4(7) . . . . ? C013 C01C C024 C016 115.3(8) . . . . ? C013 C01C C024 C01T -62.9(9) . . . . ? C014 C01E C021 C01Z -2.5(13) . . . . ? C014 C01E C021 C20 171.4(9) . . . . ? C014 C01E C021 C1D -173.0(11) . . . . ? C014 C01H C01P C00M 128.0(8) . . . . ? C014 C01H C01P C020 -45.7(9) . . . . ? C015 C00J C01D N4 177.3(7) . . . . ? C015 C00J C01D C01M -5.0(10) . . . . ? C015 C026 C02D C01M -1.5(13) . . . . ? C016 O007 C01F C01S 156.8(6) . . . . ? C016 C01Q C01U C01O -110.8(9) . . . . ? C019 O004 C022 C0 72.9(13) . . . . ? C019 O004 C022 C1AA 89.3(10) . . . . ? C019 C00X C023 C01R -1.7(12) . . . . ? C019 C013 C01C C024 -84.4(9) . . . . ? C01C C013 C019 O004 -7.0(11) . . . . ? C01C C013 C019 C00X 166.6(7) . . . . ? C01D N4 C01G C01B -3.6(11) . . . . ? C01D C00J C015 C00Z -177.7(7) . . . . ? C01D C00J C015 C026 3.1(11) . . . . ? C01D C01M C01W C01B 0.5(12) . . . . ? C01D C01M C02D C026 -0.4(13) . . . . ? C01E C014 C01H C01P 96.8(9) . . . . ? C01E C014 C027 O008 -176.3(7) . . . . ? C01E C014 C027 C01O -2.3(12) . . . . ? C01E C021 C20 C18 66.4(13) . . . . ? C01E C021 C20 C17 -51.4(14) . . . . ? C01E C021 C20 C19 -174.3(10) . . . . ? C01E C021 C1D C1A -129.2(15) . . . . ? C01E C021 C1D C1B -9(2) . . . . ? C01E C021 C1D C1C 109.7(16) . . . . ? C01F O007 C016 C01Q -106.0(8) . . . . ? C01F O007 C016 C024 75.0(8) . . . . ? C01G N4 C01D C00J -179.2(6) . . . . ? C01G N4 C01D C01M 3.1(11) . . . . ? C01G C01B C01W C01M -1.0(13) . . . . ? C01H C014 C01E C021 -166.3(8) . . . . ? C01H C014 C027 O008 -6.2(12) . . . . ? C01H C014 C027 C01O 167.9(8) . . . . ? C01H C01P C020 C017 170.8(8) . . . . ? C01I C01Q C01U C01O 66.0(11) . . . . ? C01I C01Y C02E C4 -138(2) . . . . ? C01I C01Y C02E C5 117.9(12) . . . . ? C01I C01Y C02E C6 -3.6(17) . . . . ? C01I C01Y C02E C7 -132(2) . . . . ? C01I C01Y C02E C8 86.9(14) . . . . ? C01I C01Y C02E C9 -20.6(15) . . . . ? C01J C018 C01K O008 178.8(7) . . . . ? C01K O008 C027 C014 -88.7(9) . . . . ? C01K O008 C027 C01O 97.3(9) . . . . ? C01L C025 C02A C01N 2.2(15) . . . . ? C01N C1 C00S C01L 0.8(12) . . . . ? C01N C012 C01V N00F -179.4(10) . . . . ? C01O C01Z C021 C01E 0.2(14) . . . . ? C01O C01Z C021 C20 -173.9(9) . . . . ? C01O C01Z C021 C1D 169.4(12) . . . . ? C01Q C016 C024 C01C -171.3(7) . . . . ? C01Q C016 C024 C01T 6.9(10) . . . . ? C01Q C01I C01Y C01T 5.7(12) . . . . ? C01Q C01I C01Y C02E -172.1(8) . . . . ? C01R C00U C013 C019 1.9(12) . . . . ? C01R C00U C013 C01C -171.4(7) . . . . ? C01S N00F C01V C012 -173.7(7) . . . . ? C01T C01Y C02E C4 45(2) . . . . ? C01T C01Y C02E C5 -59.8(13) . . . . ? C01T C01Y C02E C6 178.7(14) . . . . ? C01T C01Y C02E C7 50(2) . . . . ? C01T C01Y C02E C8 -90.8(14) . . . . ? C01T C01Y C02E C9 161.7(13) . . . . ? C01U C01O C01Z C021 176.8(8) . . . . ? C01U C01O C027 O008 -2.0(12) . . . . ? C01U C01O C027 C014 -175.9(8) . . . . ? C01V N00F C01S C01F -48.8(11) . . . . ? C01V C012 C01N C1 179.8(10) . . . . ? C01V C012 C01N C02A -1.6(18) . . . . ? C01W C01B C01G N4 2.7(13) . . . . ? C01W C01M C02D C026 -177.4(8) . . . . ? C01Y C01I C01Q C016 -1.1(13) . . . . ? C01Y C01I C01Q C01U -177.9(8) . . . . ? C01Y C01T C024 C016 -1.9(12) . . . . ? C01Y C01T C024 C01C 176.3(7) . . . . ? C01Z C01O C01U C01Q -97.9(10) . . . . ? C01Z C01O C027 O008 174.0(8) . . . . ? C01Z C01O C027 C014 0.1(13) . . . . ? C01Z C021 C20 C18 -119.8(11) . . . . ? C01Z C021 C20 C17 122.4(11) . . . . ? C01Z C021 C20 C19 -0.5(15) . . . . ? C01Z C021 C1D C1A 61.4(19) . . . . ? C01Z C021 C1D C1B -178.2(15) . . . . ? C01Z C021 C1D C1C -60(2) . . . . ? C020 C017 C10B C21 58.1(15) . . . . ? C020 C017 C10B C22 -59.1(15) . . . . ? C020 C017 C10B C10 172.8(11) . . . . ? C020 C017 C10A C1E 46(3) . . . . ? C020 C017 C10A C1F 174(2) . . . . ? C020 C017 C10A C1G -66(2) . . . . ? C022 O004 C019 C00X 80.5(8) . . . . ? C022 O004 C019 C013 -105.6(8) . . . . ? C023 C00X C019 O004 -179.8(6) . . . . ? C023 C00X C019 C013 6.4(11) . . . . ? C023 C01R C02C C13 0.2(15) . . . . ? C023 C01R C02C C12 -109.5(17) . . . . ? C023 C01R C02C C11 148.9(15) . . . . ? C023 C01R C02C C14 118.5(12) . . . . ? C023 C01R C02C C15 -110(2) . . . . ? C023 C01R C02C C16 17(2) . . . . ? C024 C016 C01Q C01I -5.5(11) . . . . ? C024 C016 C01Q C01U 171.3(7) . . . . ? C024 C01T C01Y C01I -4.2(12) . . . . ? C024 C01T C01Y C02E 173.7(8) . . . . ? C027 O008 C01K C018 167.7(7) . . . . ? C027 C014 C01E C021 3.5(12) . . . . ? C027 C014 C01H C01P -72.9(9) . . . . ? C027 C01O C01U C01Q 78.0(11) . . . . ? C027 C01O C01Z C021 0.9(14) . . . . ? C10B C017 C020 C01P -173.4(9) . . . . ? C02C C01R C023 C00X 179.4(8) . . . . ? C02D C01M C01W C01B 177.6(9) . . . . ? C10A C017 C020 C01P 172.5(14) . . . . ? 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 0.000 -0.006 0.250 1350.8 384.0 '10 CH2Cl2' 2 0.000 -0.941 0.750 1350.8 383.9 '10 CH2Cl2'