#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:34:01 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270117 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708603.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_7708603 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 'C148 H184 Cl2 Ir2 N12 O16, 7.9(C H2 Cl2), 9.7(C H4 O)' _chemical_formula_sum 'C165.6 H238.6 Cl17.8 Ir2 N12 O25.7' _chemical_formula_weight 3824.08 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2020-11-18 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-11-18 deposited with the CCDC. 2021-10-27 downloaded from the CCDC. ; _cell_angle_alpha 103.234(2) _cell_angle_beta 106.527(2) _cell_angle_gamma 96.082(2) _cell_formula_units_Z 1 _cell_length_a 13.0463(7) _cell_length_b 20.2747(12) _cell_length_c 20.6481(11) _cell_measurement_reflns_used 9282 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 31.50 _cell_measurement_theta_min 2.24 _cell_volume 5010.6(5) _computing_cell_refinement 'SAINT V8.40A (?, 2016)' _computing_data_collection 'APEX3 v.2017.3_0 (Bruker AXS, 2017)' _computing_data_reduction 'SAINT V8.40A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100 _diffrn_detector 'PHOTON III area detector' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'mixed mode' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _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 0.0410 _diffrn_reflns_av_unetI/netI 0.0512 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 83251 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.000 _diffrn_reflns_theta_min 1.791 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms 3.0' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.624 _exptl_absorpt_correction_T_max 0.6482 _exptl_absorpt_correction_T_min 0.5245 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1422 before and 0.0493 after correction. The Ratio of minimum to maximum transmission is 0.8092. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.267 _exptl_crystal_description prism _exptl_crystal_F_000 1978 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH2Cl2, CH3OH' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.08 _refine_diff_density_max 3.402 _refine_diff_density_min -2.166 _refine_diff_density_rms 0.139 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1018 _refine_ls_number_reflns 29156 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0581 _refine_ls_R_factor_gt 0.0485 _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^)+(0.0665P)^2^+11.3535P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1244 _refine_ls_wR_factor_ref 0.1293 _reflns_Friedel_coverage 0.000 _reflns_number_gt 25258 _reflns_number_total 29156 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03579g2.cif _cod_data_source_block v854 _cod_original_formula_sum 'C165.60 H238.60 Cl17.80 Ir2 N12 O25.70' _cod_database_code 7708603 _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 0.881 _shelx_estimated_absorpt_t_min 0.737 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C033) = Uanis(C02Y) = Uanis(C02M) Uanis(C02T) = Uanis(C02Z) = Uanis(C034) = Uanis(C02X) Uanis(C02I) = Uanis(C02M) = Uanis(C033) = Uanis(C02Y) 3. Others Fixed Sof: Cl06(0.85) Cl07(0.85) Cl0A(0.85) Cl(0.85) Cl3(0.75) Cl2(0.75) Cl5(0.5) Cl6(0.5) O02L(0.85) H9AA(0.85) C02P(0.85) H4BA(0.85) HH(0.85) C02V(0.85) H3BA(0.85) HM(0.85) C035(0.75) H03V(0.75) H03W(0.75) C7(0.5) H7A(0.5) H7B(0.5) C9(0.85) H9A(0.85) H9B(0.85) H9C(0.85) 4.a Riding coordinates: O02A(H7AA), O02J(H8AA), O02L(H9AA), O02Q(H0BA), O02R(H1BA) 4.b Secondary CH2 refined with riding coordinates: C00V(H00A,H00B), C011(H01A,H01B), C01C(H01D,H01E), C01F(H01F,H01G), C01G(H01H, H01I), C01H(H01J,H01K), C01O(H01L,H01M), C01Q(H01O,H01Q), C020(H02A,H02B), C026(H02F,H02G), C028(H02H,H02I), C02K(H02Z,HB), C02N(H2BA,HE), C02P(H4BA,HH), C02V(H3BA,HM), C035(H03V,H03W), C7(H7A,H7B) 4.c Aromatic/amide H refined with riding coordinates: C00S(H00S), C00X(H00X), C00Y(H00Y), C010(H010), C012(H012), C016(H016), C01A(H01C), C01N(H01N), C01P(H01P), C01R(H01R), C01U(H01U), C01W(H01W), C023(H023), C024(H024) 4.d Idealised Me refined as rotating group: C021(H02C,H02D,H02E), C029(H02J,H02K,H02L), C02C(H02M,H02N,H02O), C02D(H02P, H02Q,H02R), C02E(H02S,H02T,H02U), C02F(H02V,H02W,H02X), C02H(H02Y,H,HA), C02M(H02,HC,HD), C02O(H0AA,HF,HG), C02S(H1AA,HI,HJ), C02U(H2AA,HK,HL), C02W(H3AA,HN,HO), C02X(H4AA,HP,HQ), C02Y(H5AA,HR,HS), C02Z(H6AA,HT,HU), C030(H03A,H03B,H03C), C032(H03M,H03N,H03O), C033(H03D,H03E,H03F), C034(H03G, H03H,H03I), C036(H03P,H03Q,H03R), C037(H03S,H03T,H03U), C038(H03J,H03K,H03L), C9(H9A,H9B,H9C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; v854.res created by SHELXL-2014/7 TITL v854_a.res in P-1 REM Old TITL v854 in P-1 REM SHELXT solution in P-1 REM R1 0.108, Rweak 0.013, Alpha 0.045, Orientation as input REM Formula found by SHELXT: C85 N12 O12 Cl6 Ir CELL 0.71073 13.0463 20.2747 20.6481 103.234 106.527 96.082 ZERR 1 0.0007 0.0012 0.0011 0.002 0.002 0.002 LATT 1 SFAC C H Cl Ir N O UNIT 165.6 238.6 17.8 2 12 25.7 EADP C033 C02Y C02M EADP C02T C02Z C034 C02X EADP C02I C02M C033 C02Y L.S. 8 PLAN 5 SIZE 0.2 0.18 0.08 TEMP -173.15 CONF list 4 MORE -1 BOND $H ABIN fmap 2 acta OMIT -2 60 OMIT 0 1 1 OMIT 8 7 18 OMIT -3 0 2 OMIT -2 13 22 OMIT -3 3 26 OMIT 2 13 20 REM REM REM WGHT 0.066500 11.353500 FVAR 0.07633 IR1 4 0.596938 0.442380 0.476382 11.00000 0.01154 0.01785 = 0.01105 0.00233 0.00408 0.00085 CL1 3 0.485753 0.458732 0.558343 11.00000 0.01218 0.02065 = 0.01320 0.00116 0.00455 0.00294 CL03 3 0.427871 0.846036 0.937811 11.00000 0.03532 0.05083 = 0.06594 0.01292 0.02523 -0.00101 CL05 3 0.467706 0.869002 0.812555 11.00000 0.05603 0.05439 = 0.04970 0.01116 0.01469 0.01290 CL06 3 0.235299 0.298236 0.457536 10.85000 0.05165 0.04791 = 0.05584 0.01004 0.02160 0.01517 CL07 3 0.296834 0.627484 0.262111 10.85000 0.08611 0.09323 = 0.06593 0.00345 -0.02812 0.05431 CL0A 3 0.204465 0.304322 0.593488 10.85000 0.05068 0.14375 = 0.07905 0.04232 0.02835 -0.00666 O009 6 0.933878 0.639692 0.820353 11.00000 0.01581 0.01977 = 0.01228 0.00239 0.00226 0.00427 O00A 6 0.962513 0.807555 0.810404 11.00000 0.01673 0.02158 = 0.01763 0.00432 0.00291 -0.00038 O00B 6 0.897948 0.470315 0.295912 11.00000 0.01841 0.03680 = 0.01840 0.01017 0.01180 0.00731 O00C 6 0.717639 0.602081 0.854199 11.00000 0.01526 0.02183 = 0.01691 0.00526 0.00236 -0.00089 N1 5 0.731754 0.508705 0.544296 11.00000 0.01389 0.01760 = 0.01207 0.00282 0.00468 0.00290 O00E 6 0.780116 0.768544 0.872047 11.00000 0.01508 0.02163 = 0.01724 0.00026 0.00314 0.00319 CL 3 0.510002 0.709337 0.338572 10.85000 0.06458 0.08034 = 0.17688 0.05167 0.03742 0.01345 N2 5 0.520106 0.633004 0.595786 11.00000 0.01484 0.02073 = 0.01511 0.00328 0.00784 0.00384 O00H 6 0.709487 0.376650 0.235064 11.00000 0.02232 0.03504 = 0.01547 -0.00122 0.01079 -0.00092 CL3 3 -0.083881 0.833464 0.356776 10.75000 0.06503 0.10409 = 0.08989 0.03697 0.02448 -0.00177 N00K 5 0.641059 0.698771 0.684869 11.00000 0.01557 0.01960 = 0.02303 0.00362 0.00421 0.00226 N00L 5 0.759828 0.539904 0.611605 11.00000 0.00976 0.02131 = 0.01375 0.00194 0.00221 -0.00101 N00M 5 0.861990 0.572628 0.628226 11.00000 0.01348 0.01989 = 0.01327 0.00385 0.00415 0.00208 N00N 5 0.597588 0.632337 0.652399 11.00000 0.01258 0.01799 = 0.01300 -0.00209 0.00219 -0.00045 O00O 6 0.128760 0.709479 0.391334 11.00000 0.02348 0.03543 = 0.03218 0.01543 -0.00077 0.00728 CL2 3 0.039180 0.920128 0.496917 10.75000 0.15810 0.06074 = 0.09397 0.01474 0.06907 0.02283 CL5 3 0.323884 0.348247 0.836302 10.50000 0.04556 0.10000 = 0.06410 0.00598 0.02179 0.00541 C00R 1 0.512693 0.698863 0.591728 11.00000 0.01656 0.01946 = 0.02332 0.00772 0.00578 0.00232 C00S 1 0.661825 0.403543 0.342896 11.00000 0.01391 0.02447 = 0.01910 0.00373 0.00601 0.00158 AFIX 43 H00S 2 0.595235 0.371503 0.321518 11.00000 -1.20000 AFIX 0 O00T 6 0.263966 0.824273 0.457087 11.00000 0.04091 0.02747 = 0.04647 0.01562 -0.00108 0.00968 C00U 1 0.419439 0.704155 0.535809 11.00000 0.02032 0.02255 = 0.02143 0.00604 0.00570 0.00450 C00V 1 0.916571 0.618436 0.698643 11.00000 0.01452 0.02075 = 0.01439 0.00124 0.00335 0.00027 AFIX 23 H00A 2 0.895067 0.664114 0.701257 11.00000 -1.20000 H00B 2 0.996294 0.624802 0.708277 11.00000 -1.20000 AFIX 0 C00W 1 0.814834 0.520856 0.517506 11.00000 0.01281 0.01821 = 0.01647 0.00524 0.00568 0.00113 C00X 1 0.394863 0.766627 0.523120 11.00000 0.02397 0.02219 = 0.02985 0.00631 0.00296 0.00211 AFIX 43 H00X 2 0.444403 0.808602 0.548392 11.00000 -1.20000 AFIX 0 C00Y 1 0.592081 0.741827 0.649402 11.00000 0.02041 0.01955 = 0.02522 0.00478 0.00309 0.00149 AFIX 43 H00Y 2 0.609069 0.790726 0.661810 11.00000 -1.20000 AFIX 0 C2 1 0.350254 0.640284 0.498459 11.00000 0.01592 0.01879 = 0.01681 0.00589 0.00646 -0.00074 C010 1 0.899025 0.562949 0.572499 11.00000 0.01284 0.02310 = 0.01550 0.00380 0.00427 0.00216 AFIX 43 H010 2 0.968554 0.581408 0.571705 11.00000 -1.20000 AFIX 0 C011 1 0.910399 0.542071 0.896404 11.00000 0.01524 0.02285 = 0.01959 0.00849 0.00485 0.00177 AFIX 23 H01A 2 0.915922 0.499155 0.911299 11.00000 -1.20000 H01B 2 0.857413 0.530322 0.848535 11.00000 -1.20000 AFIX 0 C012 1 0.250872 0.642331 0.449454 11.00000 0.01423 0.02774 = 0.02019 0.00913 0.00402 0.00299 AFIX 43 H012 2 0.200695 0.600617 0.424157 11.00000 -1.20000 AFIX 0 C013 1 0.730952 0.412338 0.303921 11.00000 0.01871 0.02383 = 0.01288 0.00205 0.00644 0.00356 C014 1 1.020747 0.574336 0.896237 11.00000 0.01468 0.02199 = 0.01663 0.00603 0.00486 0.00110 C1 1 0.689279 0.441432 0.413413 11.00000 0.01309 0.01849 = 0.01521 0.00618 0.00666 0.00198 C016 1 0.859135 0.496361 0.404200 11.00000 0.01265 0.02520 = 0.01804 0.00784 0.00617 0.00226 AFIX 43 H016 2 0.926246 0.527923 0.425313 11.00000 -1.20000 AFIX 0 C017 1 0.790813 0.486403 0.443857 11.00000 0.01573 0.01984 = 0.01473 0.00414 0.00436 0.00299 C018 1 1.028828 0.626304 0.862441 11.00000 0.01201 0.02149 = 0.01146 0.00306 0.00177 0.00291 C019 1 1.026762 0.824341 0.880515 11.00000 0.01466 0.01844 = 0.01718 0.00329 0.00427 -0.00237 C01A 1 1.222217 0.651114 0.915073 11.00000 0.01425 0.02359 = 0.01860 0.00635 0.00594 0.00207 AFIX 43 H01C 2 1.290654 0.678089 0.922239 11.00000 -1.20000 AFIX 0 C01B 1 1.127931 0.667084 0.873727 11.00000 0.01775 0.02033 = 0.01313 0.00487 0.00706 0.00330 C01C 1 0.887077 0.588965 0.753721 11.00000 0.01726 0.02017 = 0.01233 0.00205 0.00259 0.00106 AFIX 23 H01D 2 0.807054 0.578209 0.742042 11.00000 -1.20000 H01E 2 0.916014 0.545966 0.755440 11.00000 -1.20000 AFIX 0 C01D 1 1.002450 0.872975 0.930811 11.00000 0.01670 0.01855 = 0.02108 0.00480 0.00720 0.00094 C01E 1 0.224945 0.704108 0.437464 11.00000 0.02074 0.03153 = 0.02267 0.01036 0.00552 0.00821 C01F 1 1.134293 0.731009 0.848115 11.00000 0.01523 0.02040 = 0.01761 0.00702 0.00559 0.00212 AFIX 23 H01F 2 1.079025 0.722428 0.801446 11.00000 -1.20000 H01G 2 1.206941 0.742505 0.843290 11.00000 -1.20000 AFIX 0 C01G 1 0.899846 0.903938 0.913080 11.00000 0.01896 0.01828 = 0.02474 0.00459 0.00833 0.00174 AFIX 23 H01H 2 0.862237 0.888560 0.861796 11.00000 -1.20000 H01I 2 0.919549 0.954856 0.927234 11.00000 -1.20000 AFIX 0 C01H 1 0.726622 0.715886 0.752483 11.00000 0.01401 0.02339 = 0.02019 -0.00252 0.00062 0.00132 AFIX 23 H01J 2 0.795271 0.737067 0.747939 11.00000 -1.20000 H01K 2 0.738588 0.673152 0.766690 11.00000 -1.20000 AFIX 0 C01I 1 0.780901 0.622690 0.924446 11.00000 0.01462 0.02184 = 0.01919 0.00726 0.00680 0.00014 C01J 1 1.219096 0.596885 0.946140 11.00000 0.01282 0.02767 = 0.01947 0.00916 0.00392 0.00386 C01K 1 1.114550 0.790956 0.899806 11.00000 0.01522 0.01867 = 0.01886 0.00480 0.00753 -0.00094 C01L 1 0.828626 0.460067 0.334081 11.00000 0.01605 0.02624 = 0.01787 0.00809 0.00954 0.00692 C01M 1 0.708646 0.788568 0.968135 11.00000 0.01593 0.02155 = 0.02619 0.00497 0.00721 0.00192 C01N 1 1.181862 0.811948 0.969479 11.00000 0.01649 0.02371 = 0.01850 0.00576 0.00532 0.00126 AFIX 43 H01N 2 1.241931 0.789715 0.982883 11.00000 -1.20000 AFIX 0 C01O 1 0.564330 0.527687 0.762362 11.00000 0.01825 0.02806 = 0.02533 0.00546 0.00094 -0.00040 AFIX 23 H01L 2 0.610271 0.506664 0.735634 11.00000 -1.20000 H01M 2 0.546025 0.569185 0.747395 11.00000 -1.20000 AFIX 0 C01P 1 0.819981 0.694659 1.042234 11.00000 0.03829 0.02701 = 0.02265 0.01339 0.00651 -0.00178 AFIX 43 H01P 2 0.801535 0.729059 1.074510 11.00000 -1.20000 AFIX 0 C01Q 1 0.697377 0.765039 0.808261 11.00000 0.01648 0.02617 = 0.02010 0.00385 0.00284 0.00679 AFIX 23 H01O 2 0.697377 0.811000 0.799386 11.00000 -1.20000 H01Q 2 0.624715 0.747404 0.809932 11.00000 -1.20000 AFIX 0 C01R 1 0.935231 0.615107 1.016977 11.00000 0.02676 0.02148 = 0.01772 0.00889 0.00095 0.00092 AFIX 43 H01R 2 0.997129 0.594935 1.032181 11.00000 -1.20000 AFIX 0 C01S 1 0.768717 0.813364 0.929909 11.00000 0.01530 0.02077 = 0.01843 0.00129 0.00450 0.00321 C01T 1 1.165037 0.863830 1.020078 11.00000 0.02141 0.02175 = 0.01803 0.00596 0.00505 -0.00023 C01U 1 1.116544 0.559897 0.937021 11.00000 0.01781 0.02504 = 0.01902 0.01003 0.00429 0.00300 AFIX 43 H01U 2 1.112156 0.523994 0.959234 11.00000 -1.20000 AFIX 0 C01V 1 0.824260 0.881243 0.951414 11.00000 0.01618 0.02015 = 0.02175 0.00424 0.00752 0.00527 C01W 1 1.071970 0.891962 0.999733 11.00000 0.02325 0.01810 = 0.02039 0.00225 0.00742 0.00152 AFIX 43 H01W 2 1.055432 0.925214 1.034061 11.00000 -1.20000 AFIX 0 C01X 1 0.872218 0.593035 0.946794 11.00000 0.01634 0.02266 = 0.01690 0.00766 0.00512 0.00040 C01Y 1 0.911719 0.665492 1.066054 11.00000 0.04382 0.02194 = 0.01641 0.00554 0.00290 0.00152 C01Z 1 0.297434 0.766625 0.473268 11.00000 0.02837 0.02505 = 0.03043 0.00997 0.00588 0.00964 C020 1 0.626946 0.548311 0.840151 11.00000 0.01867 0.02281 = 0.02332 0.00750 0.00488 -0.00105 AFIX 23 H02A 2 0.578955 0.564788 0.867446 11.00000 -1.20000 H02B 2 0.653119 0.508040 0.854298 11.00000 -1.20000 AFIX 0 C021 1 0.854817 0.502862 0.242071 11.00000 0.02812 0.03156 = 0.01924 0.00914 0.01094 0.00306 AFIX 137 H02C 2 0.789056 0.472789 0.207384 11.00000 -1.50000 H02D 2 0.909099 0.511311 0.219034 11.00000 -1.50000 H02E 2 0.836749 0.546781 0.262913 11.00000 -1.50000 AFIX 0 C022 1 0.751478 0.903183 1.049667 11.00000 0.02218 0.02642 = 0.02421 0.00288 0.00968 0.00458 C023 1 0.700387 0.834078 1.027331 11.00000 0.02334 0.02511 = 0.02708 0.00515 0.01279 0.00315 AFIX 43 H023 2 0.658778 0.817666 1.053318 11.00000 -1.20000 AFIX 0 C024 1 0.814602 0.925455 1.010933 11.00000 0.02332 0.01999 = 0.02534 0.00197 0.00872 0.00236 AFIX 43 H024 2 0.851619 0.971944 1.025838 11.00000 -1.20000 AFIX 0 C025 1 1.322037 0.579489 0.991754 11.00000 0.01421 0.03385 = 0.03245 0.01709 0.00487 0.00534 C026 1 0.663444 0.712270 0.948661 11.00000 0.01963 0.02108 = 0.03238 0.00516 0.01149 0.00201 AFIX 23 H02F 2 0.627674 0.694974 0.897266 11.00000 -1.20000 H02G 2 0.608402 0.704290 0.971936 11.00000 -1.20000 AFIX 0 C027 1 1.247532 0.892004 1.094802 11.00000 0.02770 0.02935 = 0.01797 0.00406 0.00274 0.00427 C028 1 1.002331 0.849621 0.772477 11.00000 0.03092 0.03239 = 0.02369 0.01303 0.00683 0.00085 AFIX 23 H02H 2 1.078555 0.845413 0.776134 11.00000 -1.20000 H02I 2 1.000685 0.898536 0.792912 11.00000 -1.20000 AFIX 0 C029 1 0.610327 0.328024 0.203044 11.00000 0.02641 0.03496 = 0.01656 -0.00404 0.00806 -0.00319 AFIX 137 H02J 2 0.604767 0.305035 0.154621 11.00000 -1.50000 H02K 2 0.548844 0.351924 0.203008 11.00000 -1.50000 H02L 2 0.609121 0.293644 0.229465 11.00000 -1.50000 AFIX 0 O02A 6 0.760496 1.012163 0.648952 11.00000 0.07634 0.06074 = 0.07551 0.01189 0.01816 0.00118 AFIX 3 H7AA 2 0.735836 0.990614 0.606182 11.00000 -1.50000 AFIX 0 C02B 1 0.755356 0.673754 0.971613 11.00000 0.02271 0.02204 = 0.02319 0.00715 0.00993 0.00185 C02C 1 1.323254 0.600094 1.068572 11.00000 0.02521 0.05261 = 0.03025 0.02232 -0.00107 0.00347 AFIX 137 H02M 2 1.388137 0.588818 1.098592 11.00000 -1.50000 H02N 2 1.257995 0.574836 1.072543 11.00000 -1.50000 H02O 2 1.324406 0.649740 1.083465 11.00000 -1.50000 AFIX 0 C02D 1 0.460030 0.476362 0.746228 11.00000 0.02243 0.03604 = 0.03433 0.00544 0.00180 -0.00501 AFIX 137 H02P 2 0.419863 0.464559 0.695932 11.00000 -1.50000 H02Q 2 0.414913 0.497027 0.773057 11.00000 -1.50000 H02R 2 0.478334 0.434541 0.759332 11.00000 -1.50000 AFIX 0 C02E 1 1.425204 0.619042 0.987039 11.00000 0.01612 0.05526 = 0.05070 0.03377 0.00744 0.00678 AFIX 137 H02S 2 1.429693 0.668593 1.006001 11.00000 -1.50000 H02T 2 1.422799 0.609384 0.937850 11.00000 -1.50000 H02U 2 1.489133 0.604459 1.014248 11.00000 -1.50000 AFIX 0 C02F 1 1.320441 0.956991 1.095965 11.00000 0.02983 0.04064 = 0.02867 0.00353 -0.00181 -0.00885 AFIX 137 H02V 2 1.275739 0.991270 1.084652 11.00000 -1.50000 H02W 2 1.358103 0.945253 1.061206 11.00000 -1.50000 H02X 2 1.374105 0.976011 1.142782 11.00000 -1.50000 AFIX 0 CL6 3 0.436246 0.234757 0.816544 10.50000 0.14298 0.06185 = 0.10037 0.04357 0.02852 0.01669 C02H 1 1.322449 0.502352 0.969080 11.00000 0.02521 0.04128 = 0.05627 0.02382 0.01180 0.01316 AFIX 137 H02Y 2 1.388723 0.492059 0.998665 11.00000 -1.50000 H 2 1.320263 0.489008 0.919922 11.00000 -1.50000 HA 2 1.258626 0.476498 0.974104 11.00000 -1.50000 AFIX 0 C02I 1 0.745437 0.952972 1.115839 11.00000 0.06362 0.04489 = 0.04170 -0.00362 0.02651 0.00486 O02J 6 0.672142 0.907422 0.700075 11.00000 0.08624 0.05468 = 0.10865 0.03448 0.02765 0.00846 AFIX 3 H8AA 2 0.712312 0.928182 0.682875 11.00000 -1.50000 AFIX 0 C02K 1 0.933275 0.827135 0.697388 11.00000 0.04129 0.04551 = 0.02665 0.01389 0.00508 0.00199 AFIX 23 H02Z 2 0.856642 0.829332 0.694302 11.00000 -1.20000 HB 2 0.937227 0.778662 0.676920 11.00000 -1.20000 AFIX 0 O02L 6 0.584986 0.950048 0.395610 10.85000 0.07955 0.09558 = 0.07753 0.01272 0.00962 0.02409 AFIX 3 H9AA 2 0.522316 0.929098 0.370050 10.85000 -1.50000 AFIX 0 C02M 1 0.735651 1.024438 1.105039 11.00000 0.06362 0.04489 = 0.04170 -0.00362 0.02651 0.00486 AFIX 137 H02 2 0.799793 1.043029 1.094662 11.00000 -1.50000 HC 2 0.730755 1.055171 1.147797 11.00000 -1.50000 HD 2 0.670131 1.020935 1.065736 11.00000 -1.50000 AFIX 0 C02N 1 0.513498 0.891602 0.904473 11.00000 0.02482 0.03692 = 0.04949 0.01077 0.01126 0.00241 AFIX 23 H2BA 2 0.516932 0.941671 0.922720 11.00000 -1.20000 HE 2 0.587893 0.881900 0.921040 11.00000 -1.20000 AFIX 0 C02O 1 0.046964 0.649486 0.361608 11.00000 0.02871 0.04366 = 0.03225 0.01583 -0.00165 0.00630 AFIX 137 H0AA 2 -0.018551 0.660232 0.331684 11.00000 -1.50000 HF 2 0.029802 0.633283 0.399195 11.00000 -1.50000 HG 2 0.073035 0.613429 0.333373 11.00000 -1.50000 AFIX 0 C02P 1 0.402320 0.652566 0.339559 10.85000 0.04797 0.06479 = 0.03391 0.02657 0.02314 0.02888 AFIX 23 H4BA 2 0.428921 0.611110 0.350350 10.85000 -1.20000 HH 2 0.374870 0.674529 0.377689 10.85000 -1.20000 AFIX 0 O02Q 6 0.375490 0.903894 0.322090 11.00000 0.11413 0.06865 = 0.08135 0.01702 0.01160 0.03381 AFIX 3 H0BA 2 0.327650 0.925854 0.330750 11.00000 -1.50000 AFIX 0 O02R 6 0.651300 0.925406 0.521142 11.00000 0.11666 0.07701 = 0.09995 0.01678 0.01118 0.03772 AFIX 3 H1BA 2 0.628929 0.931016 0.480742 11.00000 -1.50000 AFIX 0 C02S 1 1.190609 0.911068 1.149780 11.00000 0.03915 0.05370 = 0.02241 0.00507 0.01034 -0.00009 AFIX 137 H1AA 2 1.244489 0.924427 1.196777 11.00000 -1.50000 HI 2 1.136958 0.871313 1.145527 11.00000 -1.50000 HJ 2 1.153828 0.949707 1.142338 11.00000 -1.50000 AFIX 0 C02T 1 0.990655 0.689443 1.141476 11.00000 0.06364 0.05376 = 0.03467 0.00148 -0.00301 0.01481 C02U 1 1.321919 0.841380 1.114036 11.00000 0.05324 0.04634 = 0.02396 0.00628 -0.00205 0.01612 AFIX 137 H2AA 2 1.357540 0.828744 1.078283 11.00000 -1.50000 HK 2 1.278742 0.799914 1.116390 11.00000 -1.50000 HL 2 1.377218 0.862990 1.159779 11.00000 -1.50000 AFIX 0 C02V 1 0.272343 0.342068 0.546043 10.85000 0.05986 0.03889 = 0.04732 0.01940 0.00701 -0.00191 AFIX 23 H3BA 2 0.351497 0.345153 0.567529 10.85000 -1.20000 HM 2 0.258356 0.389647 0.550036 10.85000 -1.20000 AFIX 0 C02W 1 0.334475 0.888957 0.495494 11.00000 0.06178 0.02968 = 0.06541 0.01782 -0.00779 0.00800 AFIX 137 H3AA 2 0.302829 0.926069 0.478720 11.00000 -1.50000 HN 2 0.405612 0.888263 0.488504 11.00000 -1.50000 HO 2 0.343269 0.896833 0.545560 11.00000 -1.50000 AFIX 0 C02X 1 0.996869 0.633652 1.175841 11.00000 0.06364 0.05376 = 0.03467 0.00148 -0.00301 0.01481 AFIX 137 H4AA 2 0.928109 0.622071 1.184636 11.00000 -1.50000 HP 2 1.056422 0.648533 1.220503 11.00000 -1.50000 HQ 2 1.010235 0.593010 1.145387 11.00000 -1.50000 AFIX 0 C02Y 1 0.849813 0.959657 1.175418 11.00000 0.06362 0.04489 = 0.04170 -0.00362 0.02651 0.00486 AFIX 137 H5AA 2 0.853790 0.915281 1.186412 11.00000 -1.50000 HR 2 0.850260 0.994702 1.217048 11.00000 -1.50000 HS 2 0.912580 0.973290 1.161147 11.00000 -1.50000 AFIX 0 C02Z 1 0.973895 0.756018 1.182194 11.00000 0.06364 0.05376 = 0.03467 0.00148 -0.00301 0.01481 AFIX 137 H6AA 2 0.979947 0.791167 1.157189 11.00000 -1.50000 HT 2 1.029265 0.770696 1.228663 11.00000 -1.50000 HU 2 0.901461 0.749938 1.187486 11.00000 -1.50000 AFIX 0 C030 1 0.969481 0.872184 0.655147 11.00000 0.06680 0.05897 = 0.03562 0.02484 0.01146 0.00602 AFIX 137 H03A 2 0.932720 0.850707 0.604944 11.00000 -1.50000 H03B 2 1.048362 0.877012 0.665015 11.00000 -1.50000 H03C 2 0.950625 0.917782 0.668338 11.00000 -1.50000 AFIX 0 C032 1 0.570320 0.927603 0.684113 11.00000 0.07657 0.06557 = 0.06944 0.02422 0.01746 0.00193 AFIX 137 H03M 2 0.549317 0.932595 0.636230 11.00000 -1.50000 H03N 2 0.574547 0.971758 0.717259 11.00000 -1.50000 H03O 2 0.515976 0.892553 0.687702 11.00000 -1.50000 AFIX 0 C033 1 0.647329 0.928843 1.136468 11.00000 0.06362 0.04489 = 0.04170 -0.00362 0.02651 0.00486 AFIX 137 H03D 2 0.580546 0.923230 1.097376 11.00000 -1.50000 H03E 2 0.644820 0.963162 1.177732 11.00000 -1.50000 H03F 2 0.653659 0.884654 1.147534 11.00000 -1.50000 AFIX 0 C034 1 1.111808 0.706850 1.138493 11.00000 0.06364 0.05376 = 0.03467 0.00148 -0.00301 0.01481 AFIX 137 H03G 2 1.132878 0.664455 1.116686 11.00000 -1.50000 H03H 2 1.162238 0.726828 1.186234 11.00000 -1.50000 H03I 2 1.114315 0.739900 1.110736 11.00000 -1.50000 AFIX 0 C035 1 0.007407 0.837703 0.438968 10.75000 0.04835 0.04086 = 0.11441 0.03640 0.02233 0.01727 AFIX 23 H03V 2 -0.024693 0.804681 0.459679 10.75000 -1.20000 H03W 2 0.075161 0.823694 0.432709 10.75000 -1.20000 AFIX 0 C036 1 0.334330 0.832930 0.306110 11.00000 0.16456 0.05515 = 0.08370 0.01843 0.03342 0.03125 AFIX 137 H03P 2 0.332626 0.820906 0.349185 11.00000 -1.50000 H03Q 2 0.381225 0.806379 0.285389 11.00000 -1.50000 H03R 2 0.260513 0.822150 0.272640 11.00000 -1.50000 AFIX 0 C037 1 0.679087 0.858610 0.514536 11.00000 0.09429 0.06497 = 0.12237 0.01245 0.01122 0.03484 AFIX 137 H03S 2 0.695468 0.848366 0.560152 11.00000 -1.50000 H03T 2 0.743033 0.857370 0.498657 11.00000 -1.50000 H03U 2 0.617866 0.824169 0.480258 11.00000 -1.50000 AFIX 0 C038 1 0.866977 1.053727 0.661481 11.00000 0.06737 0.07106 = 0.10507 0.02418 0.01629 0.00388 AFIX 137 H03J 2 0.902021 1.030289 0.628958 11.00000 -1.50000 H03K 2 0.912737 1.059671 0.709898 11.00000 -1.50000 H03L 2 0.857265 1.098971 0.653952 11.00000 -1.50000 AFIX 0 C7 1 0.367383 0.289952 0.781422 10.50000 0.09164 AFIX 23 H7A 2 0.303114 0.262903 0.741793 10.50000 -1.20000 H7B 2 0.414267 0.315602 0.761755 10.50000 -1.20000 AFIX 0 C9 1 0.654882 0.939629 0.352413 10.85000 0.14788 0.25146 = 0.14529 0.04985 0.09804 0.08493 AFIX 137 H9A 2 0.726116 0.934085 0.380670 10.85000 -1.50000 H9B 2 0.663770 0.979613 0.334041 10.85000 -1.50000 H9C 2 0.622152 0.898127 0.313238 10.85000 -1.50000 AFIX 0 HKLF 4 REM v854_a.res in P-1 REM R1 = 0.0485 for 25258 Fo > 4sig(Fo) and 0.0581 for all 29156 data REM 1018 parameters refined using 0 restraints END WGHT 0.0665 11.3240 REM Highest difference peak 3.402, deepest hole -2.166, 1-sigma level 0.139 Q1 1 0.6328 0.4584 0.5136 11.00000 0.05 3.40 Q2 1 0.5591 0.4262 0.4379 11.00000 0.05 2.88 Q3 1 0.6013 0.4786 0.4727 11.00000 0.05 2.86 Q4 1 1.0015 0.6081 1.0230 11.00000 0.05 2.18 Q5 1 0.5967 0.4068 0.4883 11.00000 0.05 2.06 ; _shelx_res_checksum 19033 _shelx_fab_file ; -19 0 7 1.3536 -0.7970 -19 0 8 -2.5994 1.3076 -19 0 9 2.8985 -0.9622 -19 0 10 -2.5179 0.4761 -19 0 11 2.0235 -0.3965 -19 1 6 2.9257 -1.0392 -19 1 7 -2.9718 1.2273 -19 1 8 2.6255 -0.7488 -19 1 9 -1.5185 0.3469 -19 1 10 0.4196 -0.4496 -19 1 11 1.4460 0.4697 -19 1 12 -2.1350 -0.4124 -19 2 5 1.9351 -0.9552 -19 2 6 -1.2346 0.9677 -19 2 7 -0.0536 -0.3503 -19 2 8 1.4705 0.0466 -19 2 9 -3.1714 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-0.8659 15 9 3 -0.2991 0.5504 15 10 0 2.3447 0.8672 15 10 1 -0.4832 -0.7874 15 10 2 -0.0725 0.3118 15 11 0 0.6277 -0.1260 15 11 1 -0.1379 -0.1600 15 12 0 1.0502 -0.1308 16 -18 0 2.1277 -1.0077 16 -18 1 -2.3864 0.6093 16 -18 2 2.1724 -0.5530 16 -17 0 -0.9044 0.3441 16 -17 1 -0.3273 -0.1424 16 -17 2 1.7493 -0.1407 16 -17 3 -2.5711 0.4022 16 -17 4 1.9006 -0.5584 16 -16 0 -2.7534 0.8395 16 -16 1 3.0121 -1.0454 16 -16 2 -2.7557 0.8808 16 -16 3 1.2674 -0.6704 16 -16 4 -0.1528 0.4879 16 -16 5 -0.6937 -0.4803 16 -15 0 2.5387 -1.0169 16 -15 1 -1.0180 0.6575 16 -15 2 -0.4480 -0.5161 16 -15 3 1.7843 0.6311 16 -15 4 -2.0641 -0.4217 16 -15 5 2.2181 0.2694 16 -15 6 -1.3093 -0.0517 16 -14 0 2.5183 0.2780 16 -14 1 -3.6204 -0.3250 16 -14 2 4.0290 0.3624 16 -14 3 -3.3737 -0.0512 16 -14 4 2.2081 -0.0641 16 -14 5 -0.5325 -0.0179 16 -14 6 -0.3939 0.0641 16 -14 7 0.3381 0.0076 16 -13 0 -4.4869 -0.1650 16 -13 1 2.8618 0.0245 16 -13 2 -0.9260 0.2331 16 -13 3 -1.4014 -0.2995 16 -13 4 2.2989 0.0600 16 -13 5 -2.2501 -0.1712 16 -13 6 0.8948 0.0517 16 -13 7 -0.9538 0.0941 16 -12 0 -1.4846 -0.3191 16 -12 1 3.9305 0.5360 16 -12 2 -4.6386 -0.4308 16 -12 3 3.4965 0.2412 16 -12 4 -1.7907 -0.3051 16 -12 5 1.0446 0.2808 16 -12 6 -1.5218 -0.1402 16 -12 7 2.1717 0.2079 16 -12 8 -1.3124 -0.4631 16 -11 0 6.2986 0.5333 16 -11 1 -4.0695 -0.3390 16 -11 2 1.6084 0.2860 16 -11 3 -0.1375 -0.3235 16 -11 4 0.8289 0.3659 16 -11 5 -1.1913 -0.1680 16 -11 6 0.7446 0.2256 16 -11 7 1.0956 -0.2118 16 -11 8 -1.8777 0.2509 16 -10 0 -0.1388 -0.2361 16 -10 1 -2.1527 0.1352 16 -10 2 1.9929 -0.0945 16 -10 3 -0.9212 0.0240 16 -10 4 0.9882 0.0653 16 -10 5 -2.4874 -0.0881 16 -10 6 3.4017 0.0185 16 -10 7 -3.0743 0.0229 16 -10 8 1.6570 0.0199 16 -9 0 -5.4464 -0.0493 16 -9 1 3.7886 0.1014 16 -9 2 -2.4737 -0.0440 16 -9 3 2.6884 0.0372 16 -9 4 -3.7803 -0.1271 16 -9 5 3.1655 0.1130 16 -9 6 -1.4278 -0.0561 16 -9 7 -0.5589 0.0288 16 -9 8 1.3499 -0.1543 16 -8 0 2.5184 -0.0463 16 -8 1 -1.0215 0.1126 16 -8 2 1.2799 0.0327 16 -8 3 -1.2876 -0.1674 16 -8 4 -0.2878 0.1627 16 -8 5 2.5964 0.0136 16 -8 6 -3.7046 -0.0427 16 -8 7 3.3243 -0.0886 16 -8 8 -2.0351 0.1260 16 -7 0 2.6481 -0.0568 16 -7 1 -2.4780 0.0339 16 -7 2 2.6784 -0.0893 16 -7 3 -3.8073 -0.0342 16 -7 4 4.7705 0.0930 16 -7 5 -4.0000 -0.1229 16 -7 6 1.9415 -0.0460 16 -7 7 0.1298 0.0497 16 -7 8 -0.9015 0.0047 16 -6 0 -4.1950 -0.0656 16 -6 1 3.4913 -0.0194 16 -6 2 -3.1264 -0.0217 16 -6 3 2.6305 0.0609 16 -6 4 -0.7713 -0.1933 16 -6 5 -1.5958 0.1538 16 -6 6 2.9712 -0.0475 16 -6 7 -2.5572 0.0581 16 -6 8 1.7553 -0.0118 16 -5 0 0.2720 -0.0168 16 -5 1 0.9737 0.0751 16 -5 2 -1.6729 0.1746 16 -5 3 3.1629 -0.1756 16 -5 4 -4.5129 0.1681 16 -5 5 4.2250 0.1365 16 -5 6 -2.5866 -0.0344 16 -5 7 1.1425 0.0234 16 -5 8 -0.4971 0.1221 16 -4 0 4.5899 0.1000 16 -4 1 -4.4221 0.0186 16 -4 2 4.0050 0.0445 16 -4 3 -3.7946 -0.0590 16 -4 4 1.8707 0.1726 16 -4 5 0.0748 -0.1731 16 -4 6 -1.4397 0.0645 16 -4 7 1.5799 -0.0511 16 -4 8 -1.7600 -0.1624 16 -3 0 -2.0470 -0.1984 16 -3 1 0.3302 -0.0148 16 -3 2 0.4648 -0.1479 16 -3 3 -1.9682 0.1751 16 -3 4 3.1020 -0.4866 16 -3 5 -3.0486 0.1858 16 -3 6 2.3687 -0.0350 16 -3 7 -1.3649 -0.2626 16 -3 8 0.4070 -0.0267 16 -2 0 -3.4080 0.0087 16 -2 1 3.7113 -0.2287 16 -2 2 -3.3689 0.3221 16 -2 3 3.4114 -0.3345 16 -2 4 -1.9019 -0.0004 16 -2 5 1.0135 0.2749 16 -2 6 0.0926 -0.0145 16 -2 7 -0.2981 -0.2957 16 -2 8 0.6059 0.5983 16 -1 0 3.0833 -0.0637 16 -1 1 -1.4516 0.1962 16 -1 2 0.4797 0.0392 16 -1 3 0.4609 0.0772 16 -1 4 -0.9327 0.0993 16 -1 5 0.9353 0.2482 16 -1 6 -1.2912 -0.1437 16 -1 7 1.2850 0.1580 16 0 0 2.1282 0.1040 16 0 1 -2.5724 -0.1502 16 0 2 1.5886 0.1929 16 0 3 -1.8978 0.0297 16 0 4 1.6048 -0.2028 16 0 5 -2.1771 0.0794 16 0 6 1.4503 -0.0128 16 0 7 -0.6111 -0.1101 16 1 0 -2.4528 -0.2455 16 1 1 1.6381 -0.1483 16 1 2 -1.7508 0.1808 16 1 3 1.7042 -0.3520 16 1 4 -0.8164 -0.1394 16 1 5 -0.1846 0.1163 16 1 6 1.6705 -0.0183 16 2 0 0.5614 -0.2666 16 2 1 0.5847 0.2290 16 2 2 -0.7714 -0.2119 16 2 3 1.8742 0.1602 16 2 4 -1.8139 -0.0829 16 2 5 2.2368 0.2682 16 2 6 -1.2435 -0.1909 16 3 0 3.1311 0.3971 16 3 1 -2.3777 -0.3124 16 3 2 1.5111 0.4641 16 3 3 -1.6060 0.0515 16 3 4 1.3555 -0.0739 16 3 5 -0.8745 0.0540 16 4 0 -0.6423 -0.2292 16 4 1 0.0565 0.0729 16 4 2 -1.3328 0.3282 16 4 3 0.7994 -0.3679 16 4 4 0.3628 -0.3074 16 4 5 -1.7213 0.5279 16 5 0 -0.7306 -0.2110 16 5 1 0.6680 0.2707 16 5 2 -1.6488 -0.2752 16 5 3 3.2026 -0.5136 16 5 4 -2.5349 0.5120 16 6 0 2.4633 0.1160 16 6 1 -2.1586 -0.0663 16 6 2 1.7801 -0.4108 16 6 3 -0.3659 0.4310 16 7 0 1.0254 0.0892 16 7 1 -1.4391 -0.4405 16 7 2 0.6942 0.4161 16 8 0 -1.1697 -0.4368 16 8 1 -0.0382 0.0830 16 9 0 -0.9101 -0.6121 17 -15 0 0.2397 -0.6528 17 -15 1 0.6681 0.5251 17 -14 0 2.6282 0.3213 17 -14 1 -2.1864 -0.3883 17 -14 2 1.5846 0.0206 17 -13 0 -0.9610 0.0429 17 -13 1 -0.6099 -0.5563 17 -13 2 1.4893 0.6227 17 -13 3 -2.1364 -0.3678 17 -12 0 -3.3271 -0.9691 17 -12 1 3.1212 0.8108 17 -12 2 -1.8937 -0.4485 17 -12 3 0.7347 0.3377 17 -12 4 -0.1599 -0.4093 17 -11 0 2.2020 0.5283 17 -11 1 -0.1568 -0.2267 17 -11 2 -0.2044 0.2163 17 -11 3 -0.2907 -0.2279 17 -11 4 0.6323 0.2052 17 -11 5 0.2055 -0.0182 17 -10 0 2.0092 -0.0414 17 -10 1 -1.6080 -0.1057 17 -10 2 0.7950 0.0841 17 -10 3 -1.3168 -0.0910 17 -10 4 2.2935 0.1387 17 -10 5 -2.3498 -0.1439 17 -9 0 -3.0682 -0.2354 17 -9 1 2.0900 0.0977 17 -9 2 -2.3434 0.0202 17 -9 3 2.4593 0.1063 17 -9 4 -1.4275 -0.2245 17 -9 5 -0.2608 0.1324 17 -8 0 0.6715 0.0054 17 -8 1 -0.4546 0.0180 17 -8 2 0.0802 0.2664 17 -8 3 1.2230 -0.3299 17 -8 4 -2.4183 0.1510 17 -8 5 2.3926 0.0676 17 -7 0 2.6114 -0.1839 17 -7 1 -2.8296 0.1661 17 -7 2 3.2200 -0.1680 17 -7 3 -3.2196 -0.1080 17 -7 4 2.2167 0.1815 17 -7 5 -0.5372 -0.1560 17 -6 0 -2.8827 -0.0068 17 -6 1 2.1233 -0.0907 17 -6 2 -1.2176 -0.1113 17 -6 3 -0.0277 0.2669 17 -6 4 1.7938 -0.3067 17 -6 5 -2.3415 0.1316 17 -5 0 -1.2662 -0.0138 17 -5 1 2.0363 -0.0686 17 -5 2 -2.9084 0.4107 17 -5 3 3.7306 -0.1840 17 -5 4 -3.0576 -0.0120 17 -5 5 1.1076 0.3130 17 -4 0 3.7099 0.0221 17 -4 1 -3.4947 0.1294 17 -4 2 2.3316 0.1150 17 -4 3 -0.6611 -0.3266 17 -4 4 -1.4696 0.3789 17 -4 5 1.5831 -0.2047 17 -3 0 -0.0229 -0.0917 17 -3 1 -1.2476 0.0472 17 -3 2 2.2391 -0.4481 17 -3 3 -2.6313 0.3473 17 -3 4 1.9381 -0.3658 17 -3 5 -0.7202 -0.0949 17 -2 0 -2.6977 0.0979 17 -2 1 2.9135 -0.3712 17 -2 2 -1.9806 0.2844 17 -2 3 1.1939 -0.0297 17 -2 4 0.2528 -0.2019 17 -2 5 -0.2333 0.1697 17 -1 0 1.4642 0.0152 17 -1 1 -0.3581 0.1813 17 -1 2 -0.7237 0.1200 17 -1 3 1.1299 0.0780 17 -1 4 -0.9589 0.0581 17 0 0 1.5944 0.3715 17 0 1 -2.0955 -0.2064 17 0 2 1.2805 -0.0049 17 0 3 -1.2255 0.2260 17 0 4 0.5633 -0.2801 17 1 0 -1.6668 -0.0772 17 1 1 1.3686 -0.5261 17 1 2 -0.7105 0.3419 17 1 3 0.1918 -0.3002 17 2 0 0.0224 -0.6729 17 2 1 1.4166 0.4772 17 2 2 -1.3604 -0.3240 17 2 3 1.5536 0.2066 17 3 0 2.0076 0.6770 17 3 1 -1.1479 -0.2636 17 3 2 0.4077 0.0917 17 4 0 -0.1771 0.2328 17 4 1 0.3595 -0.5278 17 5 0 -0.2318 -0.6086 17 5 1 1.3063 0.2519 17 6 0 1.5755 0.1554 18 -11 0 -0.3431 0.0499 18 -10 0 1.0507 0.1892 18 -9 0 -1.2590 -0.0937 18 -9 1 1.0904 -0.0304 18 -8 0 -0.4875 0.0712 18 -8 1 0.6422 -0.2813 18 -7 0 1.8357 -0.3124 18 -7 1 -1.7935 0.1298 18 -6 0 -0.7239 -0.0076 18 -6 1 0.1920 0.0462 18 -6 2 0.6569 -0.2953 18 -5 0 -1.5941 0.1631 18 -5 1 1.9444 -0.2510 18 -5 2 -2.0365 0.3339 18 -4 0 1.6394 -0.0504 18 -4 1 -1.0792 -0.0823 18 -3 0 1.0819 -0.2557 18 -3 1 -1.5759 0.2267 18 -2 0 -1.0561 0.1478 18 -2 1 1.0842 -0.2716 18 -1 0 0.4627 -0.0341 18 0 0 1.1354 0.2351 0 0 0 0.0 0.0 ; _shelx_fab_checksum 6612 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.59694(2) 0.44238(2) 0.47638(2) 0.01379(4) Uani 1 1 d . . . . . Cl1 Cl 0.48575(6) 0.45873(4) 0.55834(4) 0.01583(13) Uani 1 1 d . . . . . Cl03 Cl 0.42787(10) 0.84604(7) 0.93781(8) 0.0499(3) Uani 1 1 d . . . . . Cl05 Cl 0.46771(12) 0.86900(8) 0.81255(8) 0.0541(3) Uani 1 1 d . . . . . Cl06 Cl 0.23530(13) 0.29824(9) 0.45754(9) 0.0511(4) Uani 0.85 1 d . . P . . Cl07 Cl 0.2968(2) 0.62748(13) 0.26211(12) 0.0934(9) Uani 0.85 1 d . . P . . Cl0A Cl 0.20447(17) 0.30432(16) 0.59349(13) 0.0893(8) Uani 0.85 1 d . . P . . O009 O 0.93388(18) 0.63969(12) 0.82035(12) 0.0167(4) Uani 1 1 d . . . . . O00A O 0.96251(19) 0.80756(13) 0.81040(13) 0.0197(5) Uani 1 1 d . . . . . O00B O 0.8979(2) 0.47031(15) 0.29591(13) 0.0226(5) Uani 1 1 d . . . . . O00C O 0.71764(19) 0.60208(13) 0.85420(12) 0.0189(5) Uani 1 1 d . . . . . N1 N 0.7318(2) 0.50871(14) 0.54430(14) 0.0146(5) Uani 1 1 d . . . . . O00E O 0.78012(19) 0.76854(13) 0.87205(13) 0.0193(5) Uani 1 1 d . . . . . Cl Cl 0.5100(2) 0.70934(14) 0.3386(2) 0.1046(10) Uani 0.85 1 d . . P . . N2 N 0.5201(2) 0.63300(15) 0.59579(14) 0.0165(5) Uani 1 1 d . . . . . O00H O 0.7095(2) 0.37665(15) 0.23506(13) 0.0251(5) Uani 1 1 d . . . . . Cl3 Cl -0.0839(2) 0.83346(17) 0.35678(16) 0.0859(8) Uani 0.75 1 d . . P . . N00K N 0.6411(2) 0.69877(15) 0.68487(16) 0.0203(6) Uani 1 1 d . . . . . N00L N 0.7598(2) 0.53990(15) 0.61161(14) 0.0161(5) Uani 1 1 d . . . . . N00M N 0.8620(2) 0.57263(15) 0.62823(14) 0.0158(5) Uani 1 1 d . . . . . N00N N 0.5976(2) 0.63234(14) 0.65240(14) 0.0163(5) Uani 1 1 d . . . . . O00O O 0.1288(2) 0.70948(16) 0.39133(16) 0.0312(6) Uani 1 1 d . . . . . Cl2 Cl 0.0392(3) 0.92013(14) 0.49692(17) 0.0988(10) Uani 0.75 1 d . . P . . Cl5 Cl 0.3239(3) 0.3482(2) 0.83630(19) 0.0724(10) Uani 0.5 1 d . . P . . C00R C 0.5127(3) 0.69886(18) 0.59173(19) 0.0197(6) Uani 1 1 d . . . . . C00S C 0.6618(3) 0.40354(19) 0.34290(18) 0.0195(6) Uani 1 1 d . . . . . H00S H 0.5952 0.3715 0.3215 0.023 Uiso 1 1 calc R . . . . O00T O 0.2640(3) 0.82427(16) 0.45709(19) 0.0403(8) Uani 1 1 d . . . . . C00U C 0.4194(3) 0.70416(19) 0.53581(19) 0.0216(7) Uani 1 1 d . . . . . C00V C 0.9166(3) 0.61844(18) 0.69864(17) 0.0177(6) Uani 1 1 d . . . . . H00A H 0.8951 0.6641 0.7013 0.021 Uiso 1 1 calc R . . . . H00B H 0.9963 0.6248 0.7083 0.021 Uiso 1 1 calc R . . . . C00W C 0.8148(2) 0.52086(17) 0.51751(17) 0.0157(6) Uani 1 1 d . . . . . C00X C 0.3949(3) 0.7666(2) 0.5231(2) 0.0269(8) Uani 1 1 d . . . . . H00X H 0.4444 0.8086 0.5484 0.032 Uiso 1 1 calc R . . . . C00Y C 0.5921(3) 0.74183(19) 0.6494(2) 0.0230(7) Uani 1 1 d . . . . . H00Y H 0.6091 0.7907 0.6618 0.028 Uiso 1 1 calc R . . . . C2 C 0.3503(3) 0.64028(17) 0.49846(17) 0.0170(6) Uani 1 1 d . . . . . C010 C 0.8990(3) 0.56295(18) 0.57250(17) 0.0175(6) Uani 1 1 d . . . . . H010 H 0.9686 0.5814 0.5717 0.021 Uiso 1 1 calc R . . . . C011 C 0.9104(3) 0.54207(18) 0.89640(18) 0.0190(6) Uani 1 1 d . . . . . H01A H 0.9159 0.4992 0.9113 0.023 Uiso 1 1 calc R . . . . H01B H 0.8574 0.5303 0.8485 0.023 Uiso 1 1 calc R . . . . C012 C 0.2509(3) 0.64233(19) 0.44945(18) 0.0207(7) Uani 1 1 d . . . . . H012 H 0.2007 0.6006 0.4242 0.025 Uiso 1 1 calc R . . . . C013 C 0.7310(3) 0.41234(18) 0.30392(17) 0.0187(6) Uani 1 1 d . . . . . C014 C 1.0207(3) 0.57434(18) 0.89624(17) 0.0178(6) Uani 1 1 d . . . . . C1 C 0.6893(2) 0.44143(17) 0.41341(17) 0.0149(6) Uani 1 1 d . . . . . C016 C 0.8591(3) 0.49636(18) 0.40420(18) 0.0181(6) Uani 1 1 d . . . . . H016 H 0.9262 0.5279 0.4253 0.022 Uiso 1 1 calc R . . . . C017 C 0.7908(3) 0.48640(17) 0.44386(17) 0.0170(6) Uani 1 1 d . . . . . C018 C 1.0288(2) 0.62630(17) 0.86244(16) 0.0157(6) Uani 1 1 d . . . . . C019 C 1.0268(3) 0.82434(17) 0.88051(17) 0.0176(6) Uani 1 1 d . . . . . C01A C 1.2222(3) 0.65111(18) 0.91507(18) 0.0187(6) Uani 1 1 d . . . . . H01C H 1.2907 0.6781 0.9222 0.022 Uiso 1 1 calc R . . . . C01B C 1.1279(3) 0.66708(17) 0.87373(17) 0.0166(6) Uani 1 1 d . . . . . C01C C 0.8871(3) 0.58897(18) 0.75372(16) 0.0176(6) Uani 1 1 d . . . . . H01D H 0.8071 0.5782 0.7420 0.021 Uiso 1 1 calc R . . . . H01E H 0.9160 0.5460 0.7554 0.021 Uiso 1 1 calc R . . . . C01D C 1.0025(3) 0.87297(18) 0.93081(18) 0.0188(6) Uani 1 1 d . . . . . C01E C 0.2249(3) 0.7041(2) 0.4375(2) 0.0245(7) Uani 1 1 d . . . . . C01F C 1.1343(3) 0.73101(17) 0.84811(17) 0.0174(6) Uani 1 1 d . . . . . H01F H 1.0790 0.7224 0.8014 0.021 Uiso 1 1 calc R . . . . H01G H 1.2069 0.7425 0.8433 0.021 Uiso 1 1 calc R . . . . C01G C 0.8998(3) 0.90394(18) 0.91308(19) 0.0207(6) Uani 1 1 d . . . . . H01H H 0.8622 0.8886 0.8618 0.025 Uiso 1 1 calc R . . . . H01I H 0.9195 0.9549 0.9272 0.025 Uiso 1 1 calc R . . . . C01H C 0.7266(3) 0.71589(19) 0.75248(19) 0.0219(7) Uani 1 1 d . . . . . H01J H 0.7953 0.7371 0.7479 0.026 Uiso 1 1 calc R . . . . H01K H 0.7386 0.6732 0.7667 0.026 Uiso 1 1 calc R . . . . C01I C 0.7809(3) 0.62269(18) 0.92445(18) 0.0182(6) Uani 1 1 d . . . . . C01J C 1.2191(3) 0.59689(19) 0.94614(18) 0.0198(6) Uani 1 1 d . . . . . C01K C 1.1145(3) 0.79096(17) 0.89981(18) 0.0175(6) Uani 1 1 d . . . . . C01L C 0.8286(3) 0.46007(19) 0.33408(18) 0.0186(6) Uani 1 1 d . . . . . C01M C 0.7086(3) 0.78857(19) 0.9681(2) 0.0215(7) Uani 1 1 d . . . . . C01N C 1.1819(3) 0.81195(18) 0.96948(18) 0.0198(6) Uani 1 1 d . . . . . H01N H 1.2419 0.7897 0.9829 0.024 Uiso 1 1 calc R . . . . C01O C 0.5643(3) 0.5277(2) 0.7624(2) 0.0259(7) Uani 1 1 d . . . . . H01L H 0.6103 0.5067 0.7356 0.031 Uiso 1 1 calc R . . . . H01M H 0.5460 0.5692 0.7474 0.031 Uiso 1 1 calc R . . . . C01P C 0.8200(3) 0.6947(2) 1.0422(2) 0.0295(8) Uani 1 1 d . . . . . H01P H 0.8015 0.7291 1.0745 0.035 Uiso 1 1 calc R . . . . C01Q C 0.6974(3) 0.76504(19) 0.80826(19) 0.0218(7) Uani 1 1 d . . . . . H01O H 0.6974 0.8110 0.7994 0.026 Uiso 1 1 calc R . . . . H01Q H 0.6247 0.7474 0.8099 0.026 Uiso 1 1 calc R . . . . C01R C 0.9352(3) 0.61511(19) 1.01698(18) 0.0230(7) Uani 1 1 d . . . . . H01R H 0.9971 0.5949 1.0322 0.028 Uiso 1 1 calc R . . . . C01S C 0.7687(3) 0.81336(18) 0.92991(18) 0.0191(6) Uani 1 1 d . . . . . C01T C 1.1650(3) 0.86383(18) 1.02008(18) 0.0209(6) Uani 1 1 d . . . . . C01U C 1.1165(3) 0.55990(19) 0.93702(18) 0.0203(6) Uani 1 1 d . . . . . H01U H 1.1122 0.5240 0.9592 0.024 Uiso 1 1 calc R . . . . C01V C 0.8243(3) 0.88124(18) 0.95141(18) 0.0191(6) Uani 1 1 d . . . . . C01W C 1.0720(3) 0.89196(18) 0.99973(19) 0.0212(6) Uani 1 1 d . . . . . H01W H 1.0554 0.9252 1.0341 0.025 Uiso 1 1 calc R . . . . C01X C 0.8722(3) 0.59303(18) 0.94679(18) 0.0185(6) Uani 1 1 d . . . . . C01Y C 0.9117(4) 0.6655(2) 1.0661(2) 0.0292(8) Uani 1 1 d . . . . . C01Z C 0.2974(3) 0.7666(2) 0.4733(2) 0.0279(8) Uani 1 1 d . . . . . C020 C 0.6269(3) 0.54831(19) 0.84015(19) 0.0222(7) Uani 1 1 d . . . . . H02A H 0.5790 0.5648 0.8674 0.027 Uiso 1 1 calc R . . . . H02B H 0.6531 0.5080 0.8543 0.027 Uiso 1 1 calc R . . . . C021 C 0.8548(3) 0.5029(2) 0.24207(19) 0.0254(7) Uani 1 1 d . . . . . H02C H 0.7891 0.4728 0.2074 0.038 Uiso 1 1 calc GR . . . . H02D H 0.9091 0.5113 0.2190 0.038 Uiso 1 1 calc GR . . . . H02E H 0.8367 0.5468 0.2629 0.038 Uiso 1 1 calc GR . . . . C022 C 0.7515(3) 0.9032(2) 1.0497(2) 0.0245(7) Uani 1 1 d . . . . . C023 C 0.7004(3) 0.8341(2) 1.0273(2) 0.0246(7) Uani 1 1 d . . . . . H023 H 0.6588 0.8177 1.0533 0.029 Uiso 1 1 calc R . . . . C024 C 0.8146(3) 0.92546(19) 1.0109(2) 0.0235(7) Uani 1 1 d . . . . . H024 H 0.8516 0.9719 1.0258 0.028 Uiso 1 1 calc R . . . . C025 C 1.3220(3) 0.5795(2) 0.9918(2) 0.0259(8) Uani 1 1 d . . . . . C026 C 0.6634(3) 0.71227(19) 0.9487(2) 0.0242(7) Uani 1 1 d . . . . . H02F H 0.6277 0.6950 0.8973 0.029 Uiso 1 1 calc R . . . . H02G H 0.6084 0.7043 0.9719 0.029 Uiso 1 1 calc R . . . . C027 C 1.2475(3) 0.8920(2) 1.09480(19) 0.0265(7) Uani 1 1 d . . . . . C028 C 1.0023(3) 0.8496(2) 0.7725(2) 0.0289(8) Uani 1 1 d . . . . . H02H H 1.0786 0.8454 0.7761 0.035 Uiso 1 1 calc R . . . . H02I H 1.0007 0.8985 0.7929 0.035 Uiso 1 1 calc R . . . . C029 C 0.6103(3) 0.3280(2) 0.20304(19) 0.0283(8) Uani 1 1 d . . . . . H02J H 0.6048 0.3050 0.1546 0.042 Uiso 1 1 calc GR . . . . H02K H 0.5488 0.3519 0.2030 0.042 Uiso 1 1 calc GR . . . . H02L H 0.6091 0.2936 0.2295 0.042 Uiso 1 1 calc GR . . . . O02A O 0.7605(4) 1.0122(3) 0.6490(3) 0.0742(13) Uani 1 1 d . . . . . H7AA H 0.7358 0.9906 0.6062 0.111 Uiso 1 1 d R . . . . C02B C 0.7554(3) 0.67375(19) 0.97161(19) 0.0221(7) Uani 1 1 d . . . . . C02C C 1.3233(3) 0.6001(3) 1.0686(2) 0.0366(10) Uani 1 1 d . . . . . H02M H 1.3881 0.5888 1.0986 0.055 Uiso 1 1 calc GR . . . . H02N H 1.2580 0.5748 1.0725 0.055 Uiso 1 1 calc GR . . . . H02O H 1.3244 0.6497 1.0835 0.055 Uiso 1 1 calc GR . . . . C02D C 0.4600(3) 0.4764(2) 0.7462(2) 0.0340(9) Uani 1 1 d . . . . . H02P H 0.4199 0.4646 0.6959 0.051 Uiso 1 1 calc GR . . . . H02Q H 0.4149 0.4970 0.7731 0.051 Uiso 1 1 calc GR . . . . H02R H 0.4783 0.4345 0.7593 0.051 Uiso 1 1 calc GR . . . . C02E C 1.4252(3) 0.6190(3) 0.9870(3) 0.0380(11) Uani 1 1 d . . . . . H02S H 1.4297 0.6686 1.0060 0.057 Uiso 1 1 calc GR . . . . H02T H 1.4228 0.6094 0.9378 0.057 Uiso 1 1 calc GR . . . . H02U H 1.4891 0.6045 1.0142 0.057 Uiso 1 1 calc GR . . . . C02F C 1.3204(4) 0.9570(2) 1.0960(2) 0.0377(10) Uani 1 1 d . . . . . H02V H 1.2757 0.9913 1.0847 0.057 Uiso 1 1 calc GR . . . . H02W H 1.3581 0.9453 1.0612 0.057 Uiso 1 1 calc GR . . . . H02X H 1.3741 0.9760 1.1428 0.057 Uiso 1 1 calc GR . . . . Cl6 Cl 0.4362(5) 0.2348(2) 0.8165(3) 0.1004(15) Uani 0.5 1 d . . P . . C02H C 1.3224(3) 0.5024(2) 0.9691(3) 0.0388(10) Uani 1 1 d . . . . . H02Y H 1.3887 0.4921 0.9987 0.058 Uiso 1 1 calc GR . . . . H H 1.3203 0.4890 0.9199 0.058 Uiso 1 1 calc GR . . . . HA H 1.2586 0.4765 0.9741 0.058 Uiso 1 1 calc GR . . . . C02I C 0.7454(5) 0.9530(3) 1.1158(3) 0.0510(7) Uani 1 1 d . . . . . O02J O 0.6721(5) 0.9074(2) 0.7001(3) 0.0822(15) Uani 1 1 d . . . . . H8AA H 0.7123 0.9282 0.6829 0.123 Uiso 1 1 d R . . . . C02K C 0.9333(4) 0.8271(3) 0.6974(2) 0.0388(10) Uani 1 1 d . . . . . H02Z H 0.8566 0.8293 0.6943 0.047 Uiso 1 1 calc R . . . . HB H 0.9372 0.7787 0.6769 0.047 Uiso 1 1 calc R . . . . O02L O 0.5850(6) 0.9500(4) 0.3956(4) 0.089(2) Uani 0.85 1 d . . P . . H9AA H 0.5223 0.9291 0.3701 0.133 Uiso 0.85 1 d R . P . . C02M C 0.7357(5) 1.0244(3) 1.1050(3) 0.0510(7) Uani 1 1 d . . . . . H02 H 0.7998 1.0430 1.0947 0.077 Uiso 1 1 calc GR . . . . HC H 0.7308 1.0552 1.1478 0.077 Uiso 1 1 calc GR . . . . HD H 0.6701 1.0209 1.0657 0.077 Uiso 1 1 calc GR . . . . C02N C 0.5135(3) 0.8916(2) 0.9045(3) 0.0376(10) Uani 1 1 d . . . . . H2BA H 0.5169 0.9417 0.9227 0.045 Uiso 1 1 calc R . . . . HE H 0.5879 0.8819 0.9210 0.045 Uiso 1 1 calc R . . . . C02O C 0.0470(3) 0.6495(2) 0.3616(2) 0.0364(10) Uani 1 1 d . . . . . H0AA H -0.0186 0.6602 0.3317 0.055 Uiso 1 1 calc GR . . . . HF H 0.0298 0.6333 0.3992 0.055 Uiso 1 1 calc GR . . . . HG H 0.0730 0.6134 0.3334 0.055 Uiso 1 1 calc GR . . . . C02P C 0.4023(5) 0.6526(3) 0.3396(3) 0.0430(14) Uani 0.85 1 d . . P . . H4BA H 0.4289 0.6111 0.3503 0.052 Uiso 0.85 1 calc R . P . . HH H 0.3749 0.6745 0.3777 0.052 Uiso 0.85 1 calc R . P . . O02Q O 0.3755(5) 0.9039(3) 0.3221(3) 0.0916(18) Uani 1 1 d . . . . . H0BA H 0.3277 0.9259 0.3307 0.137 Uiso 1 1 d R . . . . O02R O 0.6513(5) 0.9254(3) 0.5211(3) 0.103(2) Uani 1 1 d . . . . . H1BA H 0.6289 0.9310 0.4807 0.154 Uiso 1 1 d R . . . . C02S C 1.1906(4) 0.9111(3) 1.1498(2) 0.0399(10) Uani 1 1 d . . . . . H1AA H 1.2445 0.9244 1.1968 0.060 Uiso 1 1 calc GR . . . . HI H 1.1370 0.8713 1.1455 0.060 Uiso 1 1 calc GR . . . . HJ H 1.1538 0.9497 1.1423 0.060 Uiso 1 1 calc GR . . . . C02T C 0.9907(5) 0.6894(3) 1.1415(3) 0.0563(8) Uani 1 1 d . . . . . C02U C 1.3219(4) 0.8414(3) 1.1140(2) 0.0443(12) Uani 1 1 d . . . . . H2AA H 1.3575 0.8287 1.0783 0.066 Uiso 1 1 calc GR . . . . HK H 1.2787 0.7999 1.1164 0.066 Uiso 1 1 calc GR . . . . HL H 1.3772 0.8630 1.1598 0.066 Uiso 1 1 calc GR . . . . C02V C 0.2723(6) 0.3421(3) 0.5460(3) 0.0504(15) Uani 0.85 1 d . . P . . H3BA H 0.3515 0.3452 0.5675 0.061 Uiso 0.85 1 calc R . P . . HM H 0.2584 0.3896 0.5500 0.061 Uiso 0.85 1 calc R . P . . C02W C 0.3345(5) 0.8890(3) 0.4955(3) 0.0576(16) Uani 1 1 d . . . . . H3AA H 0.3028 0.9261 0.4787 0.086 Uiso 1 1 calc GR . . . . HN H 0.4056 0.8883 0.4885 0.086 Uiso 1 1 calc GR . . . . HO H 0.3433 0.8968 0.5456 0.086 Uiso 1 1 calc GR . . . . C02X C 0.9969(5) 0.6337(3) 1.1758(3) 0.0563(8) Uani 1 1 d . . . . . H4AA H 0.9281 0.6221 1.1846 0.084 Uiso 1 1 calc GR . . . . HP H 1.0564 0.6485 1.2205 0.084 Uiso 1 1 calc GR . . . . HQ H 1.0102 0.5930 1.1454 0.084 Uiso 1 1 calc GR . . . . C02Y C 0.8498(5) 0.9597(3) 1.1754(3) 0.0510(7) Uani 1 1 d . . . . . H5AA H 0.8538 0.9153 1.1864 0.077 Uiso 1 1 calc GR . . . . HR H 0.8503 0.9947 1.2170 0.077 Uiso 1 1 calc GR . . . . HS H 0.9126 0.9733 1.1611 0.077 Uiso 1 1 calc GR . . . . C02Z C 0.9739(5) 0.7560(3) 1.1822(3) 0.0563(8) Uani 1 1 d . . . . . H6AA H 0.9799 0.7912 1.1572 0.084 Uiso 1 1 calc GR . . . . HT H 1.0293 0.7707 1.2287 0.084 Uiso 1 1 calc GR . . . . HU H 0.9015 0.7499 1.1875 0.084 Uiso 1 1 calc GR . . . . C030 C 0.9695(5) 0.8722(3) 0.6551(3) 0.0532(14) Uani 1 1 d . . . . . H03A H 0.9327 0.8507 0.6049 0.080 Uiso 1 1 calc GR . . . . H03B H 1.0484 0.8770 0.6650 0.080 Uiso 1 1 calc GR . . . . H03C H 0.9506 0.9178 0.6683 0.080 Uiso 1 1 calc GR . . . . C032 C 0.5703(6) 0.9276(4) 0.6841(4) 0.0717(19) Uani 1 1 d . . . . . H03M H 0.5493 0.9326 0.6362 0.107 Uiso 1 1 calc GR . . . . H03N H 0.5745 0.9718 0.7173 0.107 Uiso 1 1 calc GR . . . . H03O H 0.5160 0.8926 0.6877 0.107 Uiso 1 1 calc GR . . . . C033 C 0.6473(5) 0.9288(3) 1.1365(3) 0.0510(7) Uani 1 1 d . . . . . H03D H 0.5805 0.9232 1.0974 0.077 Uiso 1 1 calc GR . . . . H03E H 0.6448 0.9632 1.1777 0.077 Uiso 1 1 calc GR . . . . H03F H 0.6537 0.8847 1.1475 0.077 Uiso 1 1 calc GR . . . . C034 C 1.1118(5) 0.7068(3) 1.1385(3) 0.0563(8) Uani 1 1 d . . . . . H03G H 1.1329 0.6645 1.1167 0.084 Uiso 1 1 calc GR . . . . H03H H 1.1622 0.7268 1.1862 0.084 Uiso 1 1 calc GR . . . . H03I H 1.1143 0.7399 1.1107 0.084 Uiso 1 1 calc GR . . . . C035 C 0.0074(7) 0.8377(4) 0.4390(6) 0.065(3) Uani 0.75 1 d . . P . . H03V H -0.0247 0.8047 0.4597 0.078 Uiso 0.75 1 calc R . P . . H03W H 0.0752 0.8237 0.4327 0.078 Uiso 0.75 1 calc R . P . . C036 C 0.3343(9) 0.8329(4) 0.3061(5) 0.102(3) Uani 1 1 d . . . . . H03P H 0.3326 0.8209 0.3492 0.153 Uiso 1 1 calc GR . . . . H03Q H 0.3812 0.8064 0.2854 0.153 Uiso 1 1 calc GR . . . . H03R H 0.2605 0.8221 0.2726 0.153 Uiso 1 1 calc GR . . . . C037 C 0.6791(8) 0.8586(4) 0.5145(5) 0.100(3) Uani 1 1 d . . . . . H03S H 0.6955 0.8484 0.5602 0.149 Uiso 1 1 calc GR . . . . H03T H 0.7430 0.8574 0.4987 0.149 Uiso 1 1 calc GR . . . . H03U H 0.6179 0.8242 0.4803 0.149 Uiso 1 1 calc GR . . . . C038 C 0.8670(6) 1.0537(4) 0.6615(5) 0.084(2) Uani 1 1 d . . . . . H03J H 0.9020 1.0303 0.6290 0.126 Uiso 1 1 calc GR . . . . H03K H 0.9127 1.0597 0.7099 0.126 Uiso 1 1 calc GR . . . . H03L H 0.8573 1.0990 0.6540 0.126 Uiso 1 1 calc GR . . . . C7 C 0.3674(16) 0.2900(10) 0.7814(10) 0.092(5) Uiso 0.5 1 d . . P . . H7A H 0.3031 0.2629 0.7418 0.110 Uiso 0.5 1 calc R . P . . H7B H 0.4143 0.3156 0.7618 0.110 Uiso 0.5 1 calc R . P . . C9 C 0.6549(13) 0.9396(10) 0.3524(9) 0.167(7) Uani 0.85 1 d . . P . . H9A H 0.7261 0.9341 0.3807 0.251 Uiso 0.85 1 calc GR . P . . H9B H 0.6638 0.9796 0.3340 0.251 Uiso 0.85 1 calc GR . P . . H9C H 0.6222 0.8981 0.3132 0.251 Uiso 0.85 1 calc GR . P . . 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 0.01154(5) 0.01785(6) 0.01105(6) 0.00233(4) 0.00408(4) 0.00085(4) Cl1 0.0122(3) 0.0207(4) 0.0132(3) 0.0012(3) 0.0046(2) 0.0029(3) Cl03 0.0353(6) 0.0508(7) 0.0659(8) 0.0129(6) 0.0252(6) -0.0010(5) Cl05 0.0560(8) 0.0544(8) 0.0497(7) 0.0112(6) 0.0147(6) 0.0129(6) Cl06 0.0517(8) 0.0479(8) 0.0558(9) 0.0100(7) 0.0216(7) 0.0152(7) Cl07 0.0861(15) 0.0932(16) 0.0659(12) 0.0035(11) -0.0281(11) 0.0543(13) Cl0A 0.0507(10) 0.144(2) 0.0791(14) 0.0423(15) 0.0284(10) -0.0067(12) O009 0.0158(10) 0.0198(11) 0.0123(10) 0.0024(9) 0.0023(8) 0.0043(9) O00A 0.0167(10) 0.0216(12) 0.0176(11) 0.0043(9) 0.0029(9) -0.0004(9) O00B 0.0184(11) 0.0368(15) 0.0184(12) 0.0102(11) 0.0118(9) 0.0073(10) O00C 0.0153(10) 0.0218(12) 0.0169(11) 0.0053(9) 0.0024(9) -0.0009(9) N1 0.0139(11) 0.0176(13) 0.0121(12) 0.0028(10) 0.0047(9) 0.0029(10) O00E 0.0151(10) 0.0216(12) 0.0172(11) 0.0003(9) 0.0031(9) 0.0032(9) Cl 0.0646(13) 0.0803(16) 0.177(3) 0.0517(19) 0.0374(17) 0.0135(12) N2 0.0148(12) 0.0207(13) 0.0151(12) 0.0033(11) 0.0078(10) 0.0038(10) O00H 0.0223(12) 0.0350(15) 0.0155(11) -0.0012(10) 0.0108(10) -0.0009(11) Cl3 0.0650(14) 0.104(2) 0.0899(18) 0.0370(16) 0.0245(13) -0.0018(14) N00K 0.0156(12) 0.0196(14) 0.0230(14) 0.0036(12) 0.0042(11) 0.0023(10) N00L 0.0098(11) 0.0213(13) 0.0137(12) 0.0019(10) 0.0022(9) -0.0010(10) N00M 0.0135(11) 0.0199(13) 0.0133(12) 0.0038(10) 0.0042(9) 0.0021(10) N00N 0.0126(11) 0.0180(13) 0.0130(12) -0.0021(10) 0.0022(9) -0.0004(10) O00O 0.0235(13) 0.0354(16) 0.0322(15) 0.0154(13) -0.0008(11) 0.0073(11) Cl2 0.158(3) 0.0607(15) 0.094(2) 0.0147(14) 0.069(2) 0.0228(17) Cl5 0.0456(15) 0.100(3) 0.0641(19) 0.0060(18) 0.0218(14) 0.0054(16) C00R 0.0166(14) 0.0195(16) 0.0233(16) 0.0077(13) 0.0058(12) 0.0023(12) C00S 0.0139(13) 0.0245(17) 0.0191(15) 0.0037(13) 0.0060(12) 0.0016(12) O00T 0.0409(17) 0.0275(15) 0.0465(19) 0.0156(14) -0.0011(14) 0.0097(13) C00U 0.0203(15) 0.0226(17) 0.0214(16) 0.0060(14) 0.0057(13) 0.0045(13) C00V 0.0145(13) 0.0208(15) 0.0144(14) 0.0012(12) 0.0033(11) 0.0003(11) C00W 0.0128(13) 0.0182(15) 0.0165(14) 0.0052(12) 0.0057(11) 0.0011(11) C00X 0.0240(17) 0.0222(17) 0.0299(19) 0.0063(15) 0.0030(15) 0.0021(14) C00Y 0.0204(15) 0.0196(16) 0.0252(17) 0.0048(14) 0.0031(13) 0.0015(13) C2 0.0159(13) 0.0188(15) 0.0168(14) 0.0059(12) 0.0065(11) -0.0007(11) C010 0.0128(13) 0.0231(16) 0.0155(14) 0.0038(12) 0.0043(11) 0.0022(12) C011 0.0152(13) 0.0228(16) 0.0196(15) 0.0085(13) 0.0049(12) 0.0018(12) C012 0.0142(14) 0.0277(18) 0.0202(16) 0.0091(14) 0.0040(12) 0.0030(12) C013 0.0187(14) 0.0238(16) 0.0129(14) 0.0021(12) 0.0064(12) 0.0036(12) C014 0.0147(13) 0.0220(16) 0.0166(14) 0.0060(13) 0.0049(11) 0.0011(12) C1 0.0131(13) 0.0185(15) 0.0152(14) 0.0062(12) 0.0067(11) 0.0020(11) C016 0.0126(13) 0.0252(16) 0.0180(15) 0.0078(13) 0.0062(11) 0.0023(12) C017 0.0157(13) 0.0198(15) 0.0147(14) 0.0041(12) 0.0044(11) 0.0030(12) C018 0.0120(13) 0.0215(15) 0.0115(13) 0.0031(12) 0.0018(10) 0.0029(11) C019 0.0147(13) 0.0184(15) 0.0172(15) 0.0033(12) 0.0043(11) -0.0024(11) C01A 0.0143(13) 0.0236(16) 0.0186(15) 0.0063(13) 0.0059(12) 0.0021(12) C01B 0.0178(14) 0.0203(15) 0.0131(14) 0.0049(12) 0.0071(11) 0.0033(12) C01C 0.0173(14) 0.0202(15) 0.0123(14) 0.0021(12) 0.0026(11) 0.0011(12) C01D 0.0167(14) 0.0186(15) 0.0211(16) 0.0048(13) 0.0072(12) 0.0009(12) C01E 0.0207(16) 0.0315(19) 0.0227(17) 0.0104(15) 0.0055(13) 0.0082(14) C01F 0.0152(13) 0.0204(15) 0.0176(15) 0.0070(12) 0.0056(11) 0.0021(11) C01G 0.0190(15) 0.0183(15) 0.0247(17) 0.0046(13) 0.0083(13) 0.0017(12) C01H 0.0140(14) 0.0234(17) 0.0202(16) -0.0025(13) 0.0006(12) 0.0013(12) C01I 0.0146(13) 0.0218(16) 0.0192(15) 0.0073(13) 0.0068(12) 0.0001(12) C01J 0.0128(13) 0.0277(17) 0.0195(15) 0.0092(14) 0.0039(12) 0.0039(12) C01K 0.0152(13) 0.0187(15) 0.0189(15) 0.0048(12) 0.0075(12) -0.0009(11) C01L 0.0161(14) 0.0262(17) 0.0179(15) 0.0081(13) 0.0095(12) 0.0069(12) C01M 0.0159(14) 0.0215(16) 0.0262(17) 0.0050(14) 0.0072(13) 0.0019(12) C01N 0.0165(14) 0.0237(16) 0.0185(15) 0.0058(13) 0.0053(12) 0.0013(12) C01O 0.0183(15) 0.0281(19) 0.0253(18) 0.0055(15) 0.0009(13) -0.0004(13) C01P 0.038(2) 0.0270(19) 0.0227(18) 0.0134(15) 0.0065(16) -0.0018(16) C01Q 0.0165(14) 0.0262(17) 0.0201(16) 0.0038(14) 0.0028(12) 0.0068(13) C01R 0.0268(17) 0.0215(16) 0.0177(16) 0.0089(13) 0.0009(13) 0.0009(13) C01S 0.0153(14) 0.0208(16) 0.0184(15) 0.0013(13) 0.0045(12) 0.0032(12) C01T 0.0214(15) 0.0218(16) 0.0180(15) 0.0060(13) 0.0051(12) -0.0002(13) C01U 0.0178(14) 0.0250(17) 0.0190(15) 0.0100(13) 0.0043(12) 0.0030(12) C01V 0.0162(14) 0.0201(16) 0.0218(16) 0.0042(13) 0.0075(12) 0.0053(12) C01W 0.0233(16) 0.0181(15) 0.0204(16) 0.0022(13) 0.0074(13) 0.0015(12) C01X 0.0163(14) 0.0227(16) 0.0169(15) 0.0077(13) 0.0051(12) 0.0004(12) C01Y 0.044(2) 0.0219(18) 0.0164(16) 0.0055(14) 0.0029(15) 0.0015(16) C01Z 0.0284(18) 0.0250(18) 0.0304(19) 0.0100(16) 0.0059(15) 0.0096(15) C020 0.0187(15) 0.0228(17) 0.0233(17) 0.0075(14) 0.0049(13) -0.0010(13) C021 0.0281(17) 0.0316(19) 0.0192(16) 0.0091(15) 0.0109(14) 0.0031(15) C022 0.0222(16) 0.0264(18) 0.0242(17) 0.0029(14) 0.0097(14) 0.0046(14) C023 0.0233(16) 0.0251(18) 0.0271(18) 0.0051(15) 0.0128(14) 0.0031(14) C024 0.0233(16) 0.0200(16) 0.0253(17) 0.0020(14) 0.0087(14) 0.0024(13) C025 0.0142(14) 0.034(2) 0.0325(19) 0.0171(17) 0.0049(13) 0.0053(13) C026 0.0196(15) 0.0211(17) 0.0324(19) 0.0052(15) 0.0115(14) 0.0020(13) C027 0.0277(18) 0.0293(19) 0.0180(16) 0.0041(14) 0.0027(14) 0.0043(15) C028 0.0309(19) 0.032(2) 0.0237(18) 0.0130(16) 0.0068(15) 0.0008(16) C029 0.0264(17) 0.035(2) 0.0166(16) -0.0040(15) 0.0081(14) -0.0032(15) O02A 0.076(3) 0.061(3) 0.076(3) 0.012(2) 0.018(3) 0.001(2) C02B 0.0227(16) 0.0220(17) 0.0232(17) 0.0071(14) 0.0099(13) 0.0018(13) C02C 0.0252(18) 0.053(3) 0.030(2) 0.022(2) -0.0011(16) 0.0035(18) C02D 0.0224(17) 0.036(2) 0.034(2) 0.0054(18) 0.0018(16) -0.0050(16) C02E 0.0161(16) 0.055(3) 0.051(3) 0.034(2) 0.0074(17) 0.0068(17) C02F 0.030(2) 0.041(2) 0.029(2) 0.0035(18) -0.0018(16) -0.0088(18) Cl6 0.143(4) 0.062(2) 0.100(3) 0.044(2) 0.029(3) 0.017(2) C02H 0.0252(19) 0.041(2) 0.056(3) 0.024(2) 0.0118(19) 0.0132(18) C02I 0.0636(17) 0.0449(14) 0.0417(14) -0.0036(12) 0.0265(13) 0.0049(13) O02J 0.086(4) 0.055(3) 0.109(4) 0.034(3) 0.028(3) 0.008(3) C02K 0.041(2) 0.046(3) 0.027(2) 0.0139(19) 0.0051(18) 0.002(2) O02L 0.080(4) 0.096(5) 0.078(4) 0.013(4) 0.010(3) 0.024(4) C02M 0.0636(17) 0.0449(14) 0.0417(14) -0.0036(12) 0.0265(13) 0.0049(13) C02N 0.0248(19) 0.037(2) 0.049(3) 0.011(2) 0.0113(18) 0.0024(17) C02O 0.0287(19) 0.044(2) 0.032(2) 0.0158(19) -0.0016(16) 0.0063(18) C02P 0.048(3) 0.065(4) 0.034(3) 0.027(3) 0.023(2) 0.029(3) O02Q 0.114(5) 0.069(3) 0.081(4) 0.017(3) 0.012(3) 0.034(3) O02R 0.117(5) 0.077(4) 0.100(5) 0.017(3) 0.011(4) 0.038(4) C02S 0.039(2) 0.054(3) 0.0224(19) 0.0051(19) 0.0103(17) 0.000(2) C02T 0.0636(18) 0.0538(17) 0.0347(13) 0.0015(12) -0.0030(12) 0.0148(14) C02U 0.053(3) 0.046(3) 0.024(2) 0.0063(19) -0.0020(19) 0.016(2) C02V 0.060(4) 0.039(3) 0.047(3) 0.019(3) 0.007(3) -0.002(3) C02W 0.062(3) 0.030(2) 0.065(4) 0.018(2) -0.008(3) 0.008(2) C02X 0.0636(18) 0.0538(17) 0.0347(13) 0.0015(12) -0.0030(12) 0.0148(14) C02Y 0.0636(17) 0.0449(14) 0.0417(14) -0.0036(12) 0.0265(13) 0.0049(13) C02Z 0.0636(18) 0.0538(17) 0.0347(13) 0.0015(12) -0.0030(12) 0.0148(14) C030 0.067(4) 0.059(3) 0.036(3) 0.025(3) 0.011(2) 0.006(3) C032 0.077(5) 0.066(4) 0.069(4) 0.024(4) 0.017(4) 0.002(4) C033 0.0636(17) 0.0449(14) 0.0417(14) -0.0036(12) 0.0265(13) 0.0049(13) C034 0.0636(18) 0.0538(17) 0.0347(13) 0.0015(12) -0.0030(12) 0.0148(14) C035 0.048(4) 0.041(4) 0.114(8) 0.036(5) 0.022(5) 0.017(3) C036 0.165(10) 0.055(5) 0.084(6) 0.018(4) 0.033(6) 0.031(5) C037 0.094(6) 0.065(5) 0.122(8) 0.012(5) 0.011(6) 0.035(5) C038 0.067(5) 0.071(5) 0.105(7) 0.024(5) 0.016(4) 0.004(4) C9 0.148(14) 0.25(2) 0.145(14) 0.050(14) 0.098(12) 0.085(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Ir1 Cl1 82.18(3) . 2_666 ? N1 Ir1 Cl1 90.68(8) . 2_666 ? N1 Ir1 Cl1 95.44(8) . . ? N2 Ir1 Cl1 91.91(8) 2_666 . ? N2 Ir1 Cl1 96.04(8) 2_666 2_666 ? N2 Ir1 N1 170.65(11) 2_666 . ? C2 Ir1 Cl1 175.21(9) 2_666 2_666 ? C2 Ir1 Cl1 95.31(9) 2_666 . ? C2 Ir1 N1 93.63(12) 2_666 . ? C2 Ir1 N2 79.93(12) 2_666 2_666 ? C2 Ir1 C1 90.25(13) 2_666 . ? C1 Ir1 Cl1 173.27(9) . . ? C1 Ir1 Cl1 92.53(9) . 2_666 ? C1 Ir1 N1 80.39(12) . . ? C1 Ir1 N2 92.79(12) . 2_666 ? Ir1 Cl1 Ir1 97.82(3) . 2_666 ? C018 O009 C01C 113.6(2) . . ? C019 O00A C028 112.1(3) . . ? C01L O00B C021 113.3(3) . . ? C01I O00C C020 112.4(3) . . ? N00L N1 Ir1 132.6(2) . . ? N00L N1 C00W 111.7(3) . . ? C00W N1 Ir1 115.5(2) . . ? C01S O00E C01Q 113.0(3) . . ? N00N N2 Ir1 131.8(2) . 2_666 ? N00N N2 C00R 111.5(3) . . ? C00R N2 Ir1 116.2(2) . 2_666 ? C013 O00H C029 116.8(3) . . ? N00N N00K C00Y 112.4(3) . . ? N00N N00K C01H 118.6(3) . . ? C00Y N00K C01H 129.0(3) . . ? N1 N00L N00M 104.7(2) . . ? N00L N00M C00V 119.8(3) . . ? N00L N00M C010 112.5(3) . . ? C010 N00M C00V 127.4(3) . . ? N2 N00N N00K 105.0(3) . . ? C01E O00O C02O 117.0(3) . . ? N2 C00R C00U 114.5(3) . . ? N2 C00R C00Y 106.6(3) . . ? C00Y C00R C00U 138.3(3) . . ? C013 C00S H00S 119.6 . . ? C013 C00S C1 120.8(3) . . ? C1 C00S H00S 119.6 . . ? C01Z O00T C02W 116.9(3) . . ? C00X C00U C00R 124.1(3) . . ? C00X C00U C2 122.6(3) . . ? C2 C00U C00R 113.2(3) . . ? N00M C00V H00A 109.5 . . ? N00M C00V H00B 109.5 . . ? N00M C00V C01C 110.9(3) . . ? H00A C00V H00B 108.0 . . ? C01C C00V H00A 109.5 . . ? C01C C00V H00B 109.5 . . ? N1 C00W C017 114.8(3) . . ? C010 C00W N1 105.8(3) . . ? C010 C00W C017 139.3(3) . . ? C00U C00X H00X 120.3 . . ? C01Z C00X C00U 119.4(4) . . ? C01Z C00X H00X 120.3 . . ? N00K C00Y C00R 104.6(3) . . ? N00K C00Y H00Y 127.7 . . ? C00R C00Y H00Y 127.7 . . ? C00U C2 Ir1 115.8(2) . 2_666 ? C00U C2 C012 116.5(3) . . ? C012 C2 Ir1 127.7(3) . 2_666 ? N00M C010 C00W 105.2(3) . . ? N00M C010 H010 127.4 . . ? C00W C010 H010 127.4 . . ? H01A C011 H01B 108.3 . . ? C014 C011 H01A 109.9 . . ? C014 C011 H01B 109.9 . . ? C014 C011 C01X 109.0(3) . . ? C01X C011 H01A 109.9 . . ? C01X C011 H01B 109.9 . . ? C2 C012 H012 119.3 . . ? C01E C012 C2 121.3(3) . . ? C01E C012 H012 119.3 . . ? O00H C013 C00S 123.8(3) . . ? O00H C013 C01L 115.7(3) . . ? C00S C013 C01L 120.5(3) . . ? C018 C014 C011 120.1(3) . . ? C01U C014 C011 121.0(3) . . ? C01U C014 C018 118.3(3) . . ? C00S C1 Ir1 127.2(2) . . ? C00S C1 C017 117.7(3) . . ? C017 C1 Ir1 115.0(2) . . ? C017 C016 H016 120.1 . . ? C01L C016 H016 120.1 . . ? C01L C016 C017 119.8(3) . . ? C1 C017 C00W 114.1(3) . . ? C016 C017 C00W 124.6(3) . . ? C016 C017 C1 121.3(3) . . ? O009 C018 C014 118.5(3) . . ? C01B C018 O009 119.8(3) . . ? C01B C018 C014 121.6(3) . . ? O00A C019 C01K 119.3(3) . . ? C01D C019 O00A 120.1(3) . . ? C01D C019 C01K 120.6(3) . . ? C01B C01A H01C 118.9 . . ? C01J C01A H01C 118.9 . . ? C01J C01A C01B 122.2(3) . . ? C018 C01B C01A 118.2(3) . . ? C018 C01B C01F 121.4(3) . . ? C01A C01B C01F 120.2(3) . . ? O009 C01C C00V 107.8(3) . . ? O009 C01C H01D 110.1 . . ? O009 C01C H01E 110.1 . . ? C00V C01C H01D 110.1 . . ? C00V C01C H01E 110.1 . . ? H01D C01C H01E 108.5 . . ? C019 C01D C01G 121.9(3) . . ? C019 C01D C01W 118.9(3) . . ? C01W C01D C01G 119.2(3) . . ? O00O C01E C012 124.0(3) . . ? O00O C01E C01Z 115.1(3) . . ? C012 C01E C01Z 121.0(3) . . ? C01B C01F H01F 109.7 . . ? C01B C01F H01G 109.7 . . ? C01B C01F C01K 109.9(3) . . ? H01F C01F H01G 108.2 . . ? C01K C01F H01F 109.7 . . ? C01K C01F H01G 109.7 . . ? C01D C01G H01H 109.7 . . ? C01D C01G H01I 109.7 . . ? C01D C01G C01V 109.8(3) . . ? H01H C01G H01I 108.2 . . ? C01V C01G H01H 109.7 . . ? C01V C01G H01I 109.7 . . ? N00K C01H H01J 109.4 . . ? N00K C01H H01K 109.4 . . ? N00K C01H C01Q 111.4(3) . . ? H01J C01H H01K 108.0 . . ? C01Q C01H H01J 109.4 . . ? C01Q C01H H01K 109.4 . . ? O00C C01I C01X 119.5(3) . . ? C02B C01I O00C 120.1(3) . . ? C02B C01I C01X 120.4(3) . . ? C01A C01J C01U 117.5(3) . . ? C01A C01J C025 122.4(3) . . ? C01U C01J C025 120.0(3) . . ? C019 C01K C01F 121.9(3) . . ? C01N C01K C019 118.1(3) . . ? C01N C01K C01F 120.0(3) . . ? O00B C01L C013 121.4(3) . . ? C016 C01L O00B 118.9(3) . . ? C016 C01L C013 119.7(3) . . ? C01S C01M C026 119.5(3) . . ? C023 C01M C01S 118.6(3) . . ? C023 C01M C026 121.6(3) . . ? C01K C01N H01N 118.5 . . ? C01T C01N C01K 122.9(3) . . ? C01T C01N H01N 118.5 . . ? H01L C01O H01M 108.1 . . ? C020 C01O H01L 109.5 . . ? C020 C01O H01M 109.5 . . ? C020 C01O C02D 110.7(3) . . ? C02D C01O H01L 109.5 . . ? C02D C01O H01M 109.5 . . ? C01Y C01P H01P 119.5 . . ? C02B C01P H01P 119.5 . . ? C02B C01P C01Y 120.9(4) . . ? O00E C01Q C01H 104.4(3) . . ? O00E C01Q H01O 110.9 . . ? O00E C01Q H01Q 110.9 . . ? C01H C01Q H01O 110.9 . . ? C01H C01Q H01Q 110.9 . . ? H01O C01Q H01Q 108.9 . . ? C01X C01R H01R 118.6 . . ? C01X C01R C01Y 122.8(3) . . ? C01Y C01R H01R 118.6 . . ? O00E C01S C01M 119.4(3) . . ? O00E C01S C01V 118.9(3) . . ? C01M C01S C01V 121.6(3) . . ? C01N C01T C01W 116.9(3) . . ? C01N C01T C027 122.1(3) . . ? C01W C01T C027 120.9(3) . . ? C014 C01U C01J 121.9(3) . . ? C014 C01U H01U 119.1 . . ? C01J C01U H01U 119.1 . . ? C01S C01V C01G 119.9(3) . . ? C024 C01V C01G 121.6(3) . . ? C024 C01V C01S 118.4(3) . . ? C01D C01W C01T 122.2(3) . . ? C01D C01W H01W 118.9 . . ? C01T C01W H01W 118.9 . . ? C01I C01X C011 122.7(3) . . ? C01R C01X C011 118.5(3) . . ? C01R C01X C01I 118.6(3) . . ? C01P C01Y C02T 123.7(4) . . ? C01R C01Y C01P 117.5(4) . . ? C01R C01Y C02T 118.7(4) . . ? O00T C01Z C00X 124.7(4) . . ? O00T C01Z C01E 116.1(3) . . ? C00X C01Z C01E 119.2(3) . . ? O00C C020 C01O 108.9(3) . . ? O00C C020 H02A 109.9 . . ? O00C C020 H02B 109.9 . . ? C01O C020 H02A 109.9 . . ? C01O C020 H02B 109.9 . . ? H02A C020 H02B 108.3 . . ? O00B C021 H02C 109.5 . . ? O00B C021 H02D 109.5 . . ? O00B C021 H02E 109.5 . . ? H02C C021 H02D 109.5 . . ? H02C C021 H02E 109.5 . . ? H02D C021 H02E 109.5 . . ? C023 C022 C024 117.6(3) . . ? C023 C022 C02I 122.2(4) . . ? C024 C022 C02I 120.1(4) . . ? C01M C023 C022 121.9(3) . . ? C01M C023 H023 119.0 . . ? C022 C023 H023 119.0 . . ? C01V C024 C022 121.8(3) . . ? C01V C024 H024 119.1 . . ? C022 C024 H024 119.1 . . ? C01J C025 C02C 108.2(3) . . ? C02E C025 C01J 111.6(3) . . ? C02E C025 C02C 108.5(4) . . ? C02H C025 C01J 110.4(3) . . ? C02H C025 C02C 109.4(4) . . ? C02H C025 C02E 108.7(4) . . ? C01M C026 H02F 109.8 . . ? C01M C026 H02G 109.8 . . ? C01M C026 C02B 109.5(3) . . ? H02F C026 H02G 108.2 . . ? C02B C026 H02F 109.8 . . ? C02B C026 H02G 109.8 . . ? C02F C027 C01T 107.5(3) . . ? C02S C027 C01T 111.6(3) . . ? C02S C027 C02F 108.7(4) . . ? C02S C027 C02U 109.7(4) . . ? C02U C027 C01T 112.2(3) . . ? C02U C027 C02F 106.9(4) . . ? O00A C028 H02H 109.8 . . ? O00A C028 H02I 109.8 . . ? O00A C028 C02K 109.5(3) . . ? H02H C028 H02I 108.2 . . ? C02K C028 H02H 109.8 . . ? C02K C028 H02I 109.8 . . ? O00H C029 H02J 109.5 . . ? O00H C029 H02K 109.5 . . ? O00H C029 H02L 109.5 . . ? H02J C029 H02K 109.5 . . ? H02J C029 H02L 109.5 . . ? H02K C029 H02L 109.5 . . ? C038 O02A H7AA 108.0 . . ? C01I C02B C01P 119.8(4) . . ? C01I C02B C026 122.4(3) . . ? C01P C02B C026 117.7(4) . . ? C025 C02C H02M 109.5 . . ? C025 C02C H02N 109.5 . . ? C025 C02C H02O 109.5 . . ? H02M C02C H02N 109.5 . . ? H02M C02C H02O 109.5 . . ? H02N C02C H02O 109.5 . . ? C01O C02D H02P 109.5 . . ? C01O C02D H02Q 109.5 . . ? C01O C02D H02R 109.5 . . ? H02P C02D H02Q 109.5 . . ? H02P C02D H02R 109.5 . . ? H02Q C02D H02R 109.5 . . ? C025 C02E H02S 109.5 . . ? C025 C02E H02T 109.5 . . ? C025 C02E H02U 109.5 . . ? H02S C02E H02T 109.5 . . ? H02S C02E H02U 109.5 . . ? H02T C02E H02U 109.5 . . ? C027 C02F H02V 109.5 . . ? C027 C02F H02W 109.5 . . ? C027 C02F H02X 109.5 . . ? H02V C02F H02W 109.5 . . ? H02V C02F H02X 109.5 . . ? H02W C02F H02X 109.5 . . ? C025 C02H H02Y 109.5 . . ? C025 C02H H 109.5 . . ? C025 C02H HA 109.5 . . ? H02Y C02H H 109.5 . . ? H02Y C02H HA 109.5 . . ? H C02H HA 109.5 . . ? C02M C02I C022 111.0(4) . . ? C02Y C02I C022 108.5(4) . . ? C02Y C02I C02M 108.3(5) . . ? C02Y C02I C033 109.8(5) . . ? C033 C02I C022 112.2(4) . . ? C033 C02I C02M 107.0(5) . . ? C032 O02J H8AA 109.3 . . ? C028 C02K H02Z 109.3 . . ? C028 C02K HB 109.3 . . ? C028 C02K C030 111.7(4) . . ? H02Z C02K HB 107.9 . . ? C030 C02K H02Z 109.3 . . ? C030 C02K HB 109.3 . . ? C9 O02L H9AA 106.5 . . ? C02I C02M H02 109.5 . . ? C02I C02M HC 109.5 . . ? C02I C02M HD 109.5 . . ? H02 C02M HC 109.5 . . ? H02 C02M HD 109.5 . . ? HC C02M HD 109.5 . . ? Cl03 C02N H2BA 109.3 . . ? Cl03 C02N HE 109.3 . . ? Cl05 C02N Cl03 111.8(3) . . ? Cl05 C02N H2BA 109.3 . . ? Cl05 C02N HE 109.3 . . ? H2BA C02N HE 107.9 . . ? O00O C02O H0AA 109.5 . . ? O00O C02O HF 109.5 . . ? O00O C02O HG 109.5 . . ? H0AA C02O HF 109.5 . . ? H0AA C02O HG 109.5 . . ? HF C02O HG 109.5 . . ? Cl07 C02P Cl 113.8(3) . . ? Cl07 C02P H4BA 108.8 . . ? Cl07 C02P HH 108.8 . . ? Cl C02P H4BA 108.8 . . ? Cl C02P HH 108.8 . . ? H4BA C02P HH 107.7 . . ? C036 O02Q H0BA 108.4 . . ? C037 O02R H1BA 108.1 . . ? C027 C02S H1AA 109.5 . . ? C027 C02S HI 109.5 . . ? C027 C02S HJ 109.5 . . ? H1AA C02S HI 109.5 . . ? H1AA C02S HJ 109.5 . . ? HI C02S HJ 109.5 . . ? C01Y C02T C034 108.5(5) . . ? C02X C02T C01Y 111.9(5) . . ? C02X C02T C02Z 116.2(5) . . ? C02X C02T C034 102.8(5) . . ? C02Z C02T C01Y 112.6(5) . . ? C02Z C02T C034 103.8(5) . . ? C027 C02U H2AA 109.5 . . ? C027 C02U HK 109.5 . . ? C027 C02U HL 109.5 . . ? H2AA C02U HK 109.5 . . ? H2AA C02U HL 109.5 . . ? HK C02U HL 109.5 . . ? Cl06 C02V H3BA 108.7 . . ? Cl06 C02V HM 108.7 . . ? Cl0A C02V Cl06 114.4(4) . . ? Cl0A C02V H3BA 108.7 . . ? Cl0A C02V HM 108.7 . . ? H3BA C02V HM 107.6 . . ? O00T C02W H3AA 109.5 . . ? O00T C02W HN 109.5 . . ? O00T C02W HO 109.5 . . ? H3AA C02W HN 109.5 . . ? H3AA C02W HO 109.5 . . ? HN C02W HO 109.5 . . ? C02T C02X H4AA 109.5 . . ? C02T C02X HP 109.5 . . ? C02T C02X HQ 109.5 . . ? H4AA C02X HP 109.5 . . ? H4AA C02X HQ 109.5 . . ? HP C02X HQ 109.5 . . ? C02I C02Y H5AA 109.5 . . ? C02I C02Y HR 109.5 . . ? C02I C02Y HS 109.5 . . ? H5AA C02Y HR 109.5 . . ? H5AA C02Y HS 109.5 . . ? HR C02Y HS 109.5 . . ? C02T C02Z H6AA 109.5 . . ? C02T C02Z HT 109.5 . . ? C02T C02Z HU 109.5 . . ? H6AA C02Z HT 109.5 . . ? H6AA C02Z HU 109.5 . . ? HT C02Z HU 109.5 . . ? C02K C030 H03A 109.5 . . ? C02K C030 H03B 109.5 . . ? C02K C030 H03C 109.5 . . ? H03A C030 H03B 109.5 . . ? H03A C030 H03C 109.5 . . ? H03B C030 H03C 109.5 . . ? O02J C032 H03M 109.5 . . ? O02J C032 H03N 109.5 . . ? O02J C032 H03O 109.5 . . ? H03M C032 H03N 109.5 . . ? H03M C032 H03O 109.5 . . ? H03N C032 H03O 109.5 . . ? C02I C033 H03D 109.5 . . ? C02I C033 H03E 109.5 . . ? C02I C033 H03F 109.5 . . ? H03D C033 H03E 109.5 . . ? H03D C033 H03F 109.5 . . ? H03E C033 H03F 109.5 . . ? C02T C034 H03G 109.5 . . ? C02T C034 H03H 109.5 . . ? C02T C034 H03I 109.5 . . ? H03G C034 H03H 109.5 . . ? H03G C034 H03I 109.5 . . ? H03H C034 H03I 109.5 . . ? Cl3 C035 H03V 109.1 . . ? Cl3 C035 H03W 109.1 . . ? Cl2 C035 Cl3 112.6(4) . . ? Cl2 C035 H03V 109.1 . . ? Cl2 C035 H03W 109.1 . . ? H03V C035 H03W 107.8 . . ? O02Q C036 H03P 109.5 . . ? O02Q C036 H03Q 109.5 . . ? O02Q C036 H03R 109.5 . . ? H03P C036 H03Q 109.5 . . ? H03P C036 H03R 109.5 . . ? H03Q C036 H03R 109.5 . . ? O02R C037 H03S 109.5 . . ? O02R C037 H03T 109.5 . . ? O02R C037 H03U 109.5 . . ? H03S C037 H03T 109.5 . . ? H03S C037 H03U 109.5 . . ? H03T C037 H03U 109.5 . . ? O02A C038 H03J 109.5 . . ? O02A C038 H03K 109.5 . . ? O02A C038 H03L 109.5 . . ? H03J C038 H03K 109.5 . . ? H03J C038 H03L 109.5 . . ? H03K C038 H03L 109.5 . . ? Cl5 C7 H7A 108.2 . . ? Cl5 C7 H7B 108.2 . . ? Cl6 C7 Cl5 116.5(11) . . ? Cl6 C7 H7A 108.2 . . ? Cl6 C7 H7B 108.2 . . ? H7A C7 H7B 107.3 . . ? O02L C9 H9A 109.5 . . ? O02L C9 H9B 109.5 . . ? O02L C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 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 Cl1 2.5247(8) 2_666 ? Ir1 Cl1 2.5139(7) . ? Ir1 N1 2.025(3) . ? Ir1 N2 2.014(3) 2_666 ? Ir1 C2 1.998(3) 2_666 ? Ir1 C1 2.007(3) . ? Cl1 Ir1 2.5247(8) 2_666 ? Cl03 C02N 1.756(5) . ? Cl05 C02N 1.752(5) . ? Cl06 C02V 1.740(7) . ? Cl07 C02P 1.714(6) . ? Cl0A C02V 1.739(7) . ? O009 C018 1.389(4) . ? O009 C01C 1.437(4) . ? O00A C019 1.392(4) . ? O00A C028 1.433(4) . ? O00B C01L 1.387(4) . ? O00B C021 1.431(4) . ? O00C C01I 1.389(4) . ? O00C C020 1.435(4) . ? N1 N00L 1.313(4) . ? N1 C00W 1.374(4) . ? O00E C01Q 1.427(4) . ? O00E C01S 1.381(4) . ? Cl C02P 1.727(7) . ? N2 Ir1 2.014(3) 2_666 ? N2 N00N 1.314(4) . ? N2 C00R 1.369(4) . ? O00H C013 1.372(4) . ? O00H C029 1.424(4) . ? Cl3 C035 1.751(10) . ? N00K N00N 1.339(4) . ? N00K C00Y 1.361(5) . ? N00K C01H 1.458(4) . ? N00L N00M 1.335(4) . ? N00M C00V 1.462(4) . ? N00M C010 1.352(4) . ? O00O C01E 1.375(4) . ? O00O C02O 1.416(5) . ? Cl2 C035 1.747(9) . ? Cl5 C7 1.702(19) . ? C00R C00U 1.453(5) . ? C00R C00Y 1.372(5) . ? C00S H00S 0.9500 . ? C00S C013 1.392(5) . ? C00S C1 1.404(5) . ? O00T C01Z 1.368(5) . ? O00T C02W 1.431(6) . ? C00U C00X 1.402(5) . ? C00U C2 1.409(5) . ? C00V H00A 0.9900 . ? C00V H00B 0.9900 . ? C00V C01C 1.520(5) . ? C00W C010 1.368(4) . ? C00W C017 1.447(4) . ? C00X H00X 0.9500 . ? C00X C01Z 1.390(5) . ? C00Y H00Y 0.9500 . ? C2 Ir1 1.998(3) 2_666 ? C2 C012 1.411(4) . ? C010 H010 0.9500 . ? C011 H01A 0.9900 . ? C011 H01B 0.9900 . ? C011 C014 1.518(4) . ? C011 C01X 1.520(5) . ? C012 H012 0.9500 . ? C012 C01E 1.389(5) . ? C013 C01L 1.400(5) . ? C014 C018 1.401(5) . ? C014 C01U 1.396(4) . ? C1 C017 1.410(4) . ? C016 H016 0.9500 . ? C016 C017 1.399(4) . ? C016 C01L 1.385(5) . ? C018 C01B 1.387(4) . ? C019 C01D 1.391(5) . ? C019 C01K 1.399(5) . ? C01A H01C 0.9500 . ? C01A C01B 1.400(4) . ? C01A C01J 1.397(5) . ? C01B C01F 1.511(5) . ? C01C H01D 0.9900 . ? C01C H01E 0.9900 . ? C01D C01G 1.525(5) . ? C01D C01W 1.392(5) . ? C01E C01Z 1.402(6) . ? C01F H01F 0.9900 . ? C01F H01G 0.9900 . ? C01F C01K 1.520(5) . ? C01G H01H 0.9900 . ? C01G H01I 0.9900 . ? C01G C01V 1.525(5) . ? C01H H01J 0.9900 . ? C01H H01K 0.9900 . ? C01H C01Q 1.507(5) . ? C01I C01X 1.400(5) . ? C01I C02B 1.388(5) . ? C01J C01U 1.403(5) . ? C01J C025 1.532(5) . ? C01K C01N 1.394(5) . ? C01M C01S 1.393(5) . ? C01M C023 1.392(5) . ? C01M C026 1.513(5) . ? C01N H01N 0.9500 . ? C01N C01T 1.387(5) . ? C01O H01L 0.9900 . ? C01O H01M 0.9900 . ? C01O C020 1.515(5) . ? C01O C02D 1.526(5) . ? C01P H01P 0.9500 . ? C01P C01Y 1.404(6) . ? C01P C02B 1.400(5) . ? C01Q H01O 0.9900 . ? C01Q H01Q 0.9900 . ? C01R H01R 0.9500 . ? C01R C01X 1.387(5) . ? C01R C01Y 1.391(6) . ? C01S C01V 1.394(5) . ? C01T C01W 1.394(5) . ? C01T C027 1.545(5) . ? C01U H01U 0.9500 . ? C01V C024 1.392(5) . ? C01W H01W 0.9500 . ? C01Y C02T 1.535(6) . ? C020 H02A 0.9900 . ? C020 H02B 0.9900 . ? C021 H02C 0.9800 . ? C021 H02D 0.9800 . ? C021 H02E 0.9800 . ? C022 C023 1.397(5) . ? C022 C024 1.408(5) . ? C022 C02I 1.529(6) . ? C023 H023 0.9500 . ? C024 H024 0.9500 . ? C025 C02C 1.540(6) . ? C025 C02E 1.532(5) . ? C025 C02H 1.527(6) . ? C026 H02F 0.9900 . ? C026 H02G 0.9900 . ? C026 C02B 1.522(5) . ? C027 C02F 1.532(6) . ? C027 C02S 1.526(6) . ? C027 C02U 1.527(6) . ? C028 H02H 0.9900 . ? C028 H02I 0.9900 . ? C028 C02K 1.489(6) . ? C029 H02J 0.9800 . ? C029 H02K 0.9800 . ? C029 H02L 0.9800 . ? O02A H7AA 0.8404 . ? O02A C038 1.468(9) . ? C02C H02M 0.9800 . ? C02C H02N 0.9800 . ? C02C H02O 0.9800 . ? C02D H02P 0.9800 . ? C02D H02Q 0.9800 . ? C02D H02R 0.9800 . ? C02E H02S 0.9800 . ? C02E H02T 0.9800 . ? C02E H02U 0.9800 . ? C02F H02V 0.9800 . ? C02F H02W 0.9800 . ? C02F H02X 0.9800 . ? Cl6 C7 1.673(18) . ? C02H H02Y 0.9800 . ? C02H H 0.9800 . ? C02H HA 0.9800 . ? C02I C02M 1.529(8) . ? C02I C02Y 1.522(8) . ? C02I C033 1.527(8) . ? O02J H8AA 0.8400 . ? O02J C032 1.403(9) . ? C02K H02Z 0.9900 . ? C02K HB 0.9900 . ? C02K C030 1.525(7) . ? O02L H9AA 0.8401 . ? O02L C9 1.445(14) . ? C02M H02 0.9800 . ? C02M HC 0.9800 . ? C02M HD 0.9800 . ? C02N H2BA 0.9900 . ? C02N HE 0.9900 . ? C02O H0AA 0.9800 . ? C02O HF 0.9800 . ? C02O HG 0.9800 . ? C02P H4BA 0.9900 . ? C02P HH 0.9900 . ? O02Q H0BA 0.8400 . ? O02Q C036 1.409(9) . ? O02R H1BA 0.8402 . ? O02R C037 1.425(9) . ? C02S H1AA 0.9800 . ? C02S HI 0.9800 . ? C02S HJ 0.9800 . ? C02T C02X 1.464(9) . ? C02T C02Z 1.491(8) . ? C02T C034 1.604(9) . ? C02U H2AA 0.9800 . ? C02U HK 0.9800 . ? C02U HL 0.9800 . ? C02V H3BA 0.9900 . ? C02V HM 0.9900 . ? C02W H3AA 0.9800 . ? C02W HN 0.9800 . ? C02W HO 0.9800 . ? C02X H4AA 0.9800 . ? C02X HP 0.9800 . ? C02X HQ 0.9800 . ? C02Y H5AA 0.9800 . ? C02Y HR 0.9800 . ? C02Y HS 0.9800 . ? C02Z H6AA 0.9800 . ? C02Z HT 0.9800 . ? C02Z HU 0.9800 . ? C030 H03A 0.9800 . ? C030 H03B 0.9800 . ? C030 H03C 0.9800 . ? C032 H03M 0.9800 . ? C032 H03N 0.9800 . ? C032 H03O 0.9800 . ? C033 H03D 0.9800 . ? C033 H03E 0.9800 . ? C033 H03F 0.9800 . ? C034 H03G 0.9800 . ? C034 H03H 0.9800 . ? C034 H03I 0.9800 . ? C035 H03V 0.9900 . ? C035 H03W 0.9900 . ? C036 H03P 0.9800 . ? C036 H03Q 0.9800 . ? C036 H03R 0.9800 . ? C037 H03S 0.9800 . ? C037 H03T 0.9800 . ? C037 H03U 0.9800 . ? C038 H03J 0.9800 . ? C038 H03K 0.9800 . ? C038 H03L 0.9800 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 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 N1 N00L N00M 175.0(2) . . . . ? Ir1 N1 C00W C010 -176.3(2) . . . . ? Ir1 N1 C00W C017 2.5(4) . . . . ? Ir1 N2 N00N N00K -171.7(2) 2_666 . . . ? Ir1 N2 C00R C00U 0.8(4) 2_666 . . . ? Ir1 N2 C00R C00Y 173.6(2) 2_666 . . . ? Ir1 C2 C012 C01E 179.9(3) 2_666 . . . ? Ir1 C1 C017 C00W 5.4(4) . . . . ? Ir1 C1 C017 C016 -173.6(3) . . . . ? O009 C018 C01B C01A -178.5(3) . . . . ? O009 C018 C01B C01F 7.1(5) . . . . ? O00A C019 C01D C01G 6.3(5) . . . . ? O00A C019 C01D C01W -176.0(3) . . . . ? O00A C019 C01K C01F -7.2(5) . . . . ? O00A C019 C01K C01N 175.8(3) . . . . ? O00A C028 C02K C030 177.7(4) . . . . ? O00C C01I C01X C011 4.2(5) . . . . ? O00C C01I C01X C01R 179.0(3) . . . . ? O00C C01I C02B C01P -179.5(3) . . . . ? O00C C01I C02B C026 -4.0(5) . . . . ? N1 N00L N00M C00V 174.4(3) . . . . ? N1 N00L N00M C010 0.3(4) . . . . ? N1 C00W C010 N00M 0.6(4) . . . . ? N1 C00W C017 C1 -5.1(4) . . . . ? N1 C00W C017 C016 173.8(3) . . . . ? O00E C01S C01V C01G -2.6(5) . . . . ? O00E C01S C01V C024 -178.2(3) . . . . ? N2 C00R C00U C00X 178.6(3) . . . . ? N2 C00R C00U C2 3.4(4) . . . . ? N2 C00R C00Y N00K -0.8(4) . . . . ? O00H C013 C01L O00B 0.4(5) . . . . ? O00H C013 C01L C016 -177.3(3) . . . . ? N00K C01H C01Q O00E 171.8(3) . . . . ? N00L N1 C00W C010 -0.5(4) . . . . ? N00L N1 C00W C017 178.3(3) . . . . ? N00L N00M C00V C01C 38.6(4) . . . . ? N00L N00M C010 C00W -0.6(4) . . . . ? N00M C00V C01C O009 -173.9(2) . . . . ? N00N N2 C00R C00U -171.9(3) . . . . ? N00N N2 C00R C00Y 0.8(4) . . . . ? N00N N00K C00Y C00R 0.6(4) . . . . ? N00N N00K C01H C01Q -123.9(3) . . . . ? O00O C01E C01Z O00T -0.9(5) . . . . ? O00O C01E C01Z C00X 177.4(4) . . . . ? C00R N2 N00N N00K -0.5(3) . . . . ? C00R C00U C00X C01Z -173.0(4) . . . . ? C00R C00U C2 Ir1 -6.1(4) . . . 2_666 ? C00R C00U C2 C012 172.1(3) . . . . ? C00S C013 C01L O00B -179.1(3) . . . . ? C00S C013 C01L C016 3.1(5) . . . . ? C00S C1 C017 C00W -177.1(3) . . . . ? C00S C1 C017 C016 3.9(5) . . . . ? C00U C00R C00Y N00K 169.3(4) . . . . ? C00U C00X C01Z O00T 179.0(4) . . . . ? C00U C00X C01Z C01E 1.0(6) . . . . ? C00U C2 C012 C01E 2.0(5) . . . . ? C00V N00M C010 C00W -174.2(3) . . . . ? C00W N1 N00L N00M 0.2(3) . . . . ? C00X C00U C2 Ir1 178.6(3) . . . 2_666 ? C00X C00U C2 C012 -3.2(5) . . . . ? C00Y N00K N00N N2 -0.1(4) . . . . ? C00Y N00K C01H C01Q 52.2(5) . . . . ? C00Y C00R C00U C00X 9.0(7) . . . . ? C00Y C00R C00U C2 -166.2(4) . . . . ? C2 C00U C00X C01Z 1.8(6) . . . . ? C2 C012 C01E O00O -178.9(3) . . . . ? C2 C012 C01E C01Z 0.7(6) . . . . ? C010 N00M C00V C01C -148.3(3) . . . . ? C010 C00W C017 C1 173.2(4) . . . . ? C010 C00W C017 C016 -8.0(7) . . . . ? C011 C014 C018 O009 -10.0(5) . . . . ? C011 C014 C018 C01B 165.8(3) . . . . ? C011 C014 C01U C01J -170.0(3) . . . . ? C012 C01E C01Z O00T 179.6(4) . . . . ? C012 C01E C01Z C00X -2.2(6) . . . . ? C013 C00S C1 Ir1 174.7(3) . . . . ? C013 C00S C1 C017 -2.5(5) . . . . ? C014 C011 C01X C01I 114.4(3) . . . . ? C014 C011 C01X C01R -60.4(4) . . . . ? C014 C018 C01B C01A 5.8(5) . . . . ? C014 C018 C01B C01F -168.6(3) . . . . ? C1 C00S C013 O00H 179.5(3) . . . . ? C1 C00S C013 C01L -1.0(5) . . . . ? C017 C00W C010 N00M -177.7(4) . . . . ? C017 C016 C01L O00B -179.5(3) . . . . ? C017 C016 C01L C013 -1.7(5) . . . . ? C018 O009 C01C C00V -101.5(3) . . . . ? C018 C014 C01U C01J 1.6(5) . . . . ? C018 C01B C01F C01K 81.9(4) . . . . ? C019 O00A C028 C02K 177.5(3) . . . . ? C019 C01D C01G C01V 113.7(4) . . . . ? C019 C01D C01W C01T -0.1(5) . . . . ? C019 C01K C01N C01T 0.4(5) . . . . ? C01A C01B C01F C01K -92.4(4) . . . . ? C01A C01J C01U C014 2.5(5) . . . . ? C01A C01J C025 C02C 108.8(4) . . . . ? C01A C01J C025 C02E -10.5(5) . . . . ? C01A C01J C025 C02H -131.5(4) . . . . ? C01B C01A C01J C01U -2.6(5) . . . . ? C01B C01A C01J C025 -179.7(3) . . . . ? C01B C01F C01K C019 -118.4(3) . . . . ? C01B C01F C01K C01N 58.5(4) . . . . ? C01C O009 C018 C014 -75.5(4) . . . . ? C01C O009 C018 C01B 108.7(3) . . . . ? C01D C019 C01K C01F 171.7(3) . . . . ? C01D C019 C01K C01N -5.3(5) . . . . ? C01D C01G C01V C01S -72.1(4) . . . . ? C01D C01G C01V C024 103.4(4) . . . . ? C01F C01K C01N C01T -176.6(3) . . . . ? C01G C01D C01W C01T 177.7(3) . . . . ? C01G C01V C024 C022 -175.0(3) . . . . ? C01H N00K N00N N2 176.6(3) . . . . ? C01H N00K C00Y C00R -175.7(3) . . . . ? C01I O00C C020 C01O -178.5(3) . . . . ? C01J C01A C01B C018 -1.4(5) . . . . ? C01J C01A C01B C01F 173.1(3) . . . . ? C01K C019 C01D C01G -172.6(3) . . . . ? C01K C019 C01D C01W 5.1(5) . . . . ? C01K C01N C01T C01W 4.4(5) . . . . ? C01K C01N C01T C027 -172.9(3) . . . . ? C01L C016 C017 C00W 179.3(3) . . . . ? C01L C016 C017 C1 -1.9(5) . . . . ? C01M C01S C01V C01G 172.7(3) . . . . ? C01M C01S C01V C024 -2.9(5) . . . . ? C01M C026 C02B C01I -120.3(4) . . . . ? C01M C026 C02B C01P 55.2(4) . . . . ? C01N C01T C01W C01D -4.5(5) . . . . ? C01N C01T C027 C02F 96.2(4) . . . . ? C01N C01T C027 C02S -144.6(4) . . . . ? C01N C01T C027 C02U -21.1(5) . . . . ? C01P C01Y C02T C02X 120.6(5) . . . . ? C01P C01Y C02T C02Z -12.4(8) . . . . ? C01P C01Y C02T C034 -126.7(5) . . . . ? C01Q O00E C01S C01M 91.1(4) . . . . ? C01Q O00E C01S C01V -93.5(4) . . . . ? C01R C01Y C02T C02X -63.6(7) . . . . ? C01R C01Y C02T C02Z 163.4(5) . . . . ? C01R C01Y C02T C034 49.1(6) . . . . ? C01S O00E C01Q C01H 178.3(3) . . . . ? C01S C01M C023 C022 -0.8(5) . . . . ? C01S C01M C026 C02B 73.6(4) . . . . ? C01S C01V C024 C022 0.5(5) . . . . ? C01U C014 C018 O009 178.4(3) . . . . ? C01U C014 C018 C01B -5.8(5) . . . . ? C01U C01J C025 C02C -68.2(5) . . . . ? C01U C01J C025 C02E 172.5(4) . . . . ? C01U C01J C025 C02H 51.5(5) . . . . ? C01W C01D C01G C01V -64.0(4) . . . . ? C01W C01T C027 C02F -81.0(4) . . . . ? C01W C01T C027 C02S 38.2(5) . . . . ? C01W C01T C027 C02U 161.8(4) . . . . ? C01X C011 C014 C018 -73.8(4) . . . . ? C01X C011 C014 C01U 97.5(4) . . . . ? C01X C01I C02B C01P -1.4(5) . . . . ? C01X C01I C02B C026 174.1(3) . . . . ? C01X C01R C01Y C01P -0.2(6) . . . . ? C01X C01R C01Y C02T -176.2(4) . . . . ? C01Y C01P C02B C01I 1.1(6) . . . . ? C01Y C01P C02B C026 -174.6(3) . . . . ? C01Y C01R C01X C011 174.9(3) . . . . ? C01Y C01R C01X C01I -0.1(5) . . . . ? C020 O00C C01I C01X 94.3(4) . . . . ? C020 O00C C01I C02B -87.6(4) . . . . ? C021 O00B C01L C013 69.1(4) . . . . ? C021 O00B C01L C016 -113.2(4) . . . . ? C023 C01M C01S O00E 178.4(3) . . . . ? C023 C01M C01S C01V 3.0(5) . . . . ? C023 C01M C026 C02B -100.5(4) . . . . ? C023 C022 C024 C01V 1.6(6) . . . . ? C023 C022 C02I C02M -142.0(5) . . . . ? C023 C022 C02I C02Y 99.2(5) . . . . ? C023 C022 C02I C033 -22.3(7) . . . . ? C024 C022 C023 C01M -1.5(6) . . . . ? C024 C022 C02I C02M 41.3(6) . . . . ? C024 C022 C02I C02Y -77.5(6) . . . . ? C024 C022 C02I C033 161.0(4) . . . . ? C025 C01J C01U C014 179.6(3) . . . . ? C026 C01M C01S O00E 4.1(5) . . . . ? C026 C01M C01S C01V -171.2(3) . . . . ? C026 C01M C023 C022 173.3(3) . . . . ? C027 C01T C01W C01D 172.8(3) . . . . ? C028 O00A C019 C01D 91.3(4) . . . . ? C028 O00A C019 C01K -89.8(4) . . . . ? C029 O00H C013 C00S -0.2(5) . . . . ? C029 O00H C013 C01L -179.7(3) . . . . ? C02B C01I C01X C011 -173.9(3) . . . . ? C02B C01I C01X C01R 0.9(5) . . . . ? C02B C01P C01Y C01R -0.3(6) . . . . ? C02B C01P C01Y C02T 175.5(4) . . . . ? C02D C01O C020 O00C -173.6(3) . . . . ? C02I C022 C023 C01M -178.2(4) . . . . ? C02I C022 C024 C01V 178.4(4) . . . . ? C02O O00O C01E C012 8.3(6) . . . . ? C02O O00O C01E C01Z -171.2(4) . . . . ? C02W O00T C01Z C00X -1.0(7) . . . . ? C02W O00T C01Z C01E 177.1(5) . . . . ? 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 -0.175 0.199 0.364 165.6 49.0 '1 CH2Cl2' 2 0.175 -0.199 0.636 165.6 47.8 '1 CH2Cl2' 3 0.031 0.258 0.028 8.1 0.4 ? 4 -0.031 0.742 0.972 8.1 0.4 ? 5 0.112 0.025 0.232 7.2 0.0 ? 6 0.888 0.975 0.768 7.2 0.0 ?