#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:34:01 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270117 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708601.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_7708601 loop_ _publ_author_name 'Bezzubov, Stanislav' 'Ermolov, Kirill' 'Gorbunov, Alexander' 'Kalle, Paulina' 'Lentin, Ivan' 'Latyshev, Gennadij' 'Kovalev, Vladimir' 'Vatsouro, Ivan' _publ_section_title ; Inherently dinuclear iridium(III) meso architectures accessed by cyclometalation of calix[4]arene-based bis(aryltriazoles) ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03579G _journal_year 2021 _chemical_formula_moiety 'C160 H188 Ir2 N16 O8, 2(Cl)' _chemical_formula_sum 'C160 H188 Cl2 Ir2 N16 O8' _chemical_formula_weight 2918.55 _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 106.4790(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 24.2215(6) _cell_length_b 20.0567(6) _cell_length_c 20.2899(7) _cell_measurement_reflns_used 9922 _cell_measurement_temperature 200.0 _cell_measurement_theta_max 25.67 _cell_measurement_theta_min 2.34 _cell_volume 9452.0(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 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 200 _diffrn_detector 'PHOTON III area detector' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type mixed-mode _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _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 0.0543 _diffrn_reflns_av_unetI/netI 0.0775 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 45618 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.049 _diffrn_reflns_theta_max 25.049 _diffrn_reflns_theta_min 1.848 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms 3.0' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.483 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5945 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1576 before and 0.0460 after correction. The Ratio of minimum to maximum transmission is 0.7976. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.025 _exptl_crystal_description plate _exptl_crystal_F_000 3024 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH2Cl2, MeOH' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.607 _refine_diff_density_min -1.260 _refine_diff_density_rms 0.105 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 762 _refine_ls_number_reflns 16665 _refine_ls_number_restraints 35 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0955 _refine_ls_R_factor_gt 0.0603 _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^)+(0.1021P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1596 _refine_ls_wR_factor_ref 0.1793 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11113 _reflns_number_total 16665 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03579g2.cif _cod_data_source_block v865c1 _cod_database_code 7708601 _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 0.930 _shelx_estimated_absorpt_t_min 0.736 _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 2. Restrained distances C5-C6 2.55 with sigma of 0.02 C3-C0AA 2.55 with sigma of 0.02 C6-C8 2.55 with sigma of 0.02 C5-C8 2.55 with sigma of 0.02 C0-C0AA 2.55 with sigma of 0.02 C0-C3 2.55 with sigma of 0.02 C18-C17 = C02C-C028 1.54 with sigma of 0.01 C1AA-C0AA \\sim C3-C1AA \\sim C1AA-C0 with sigma of 0.02 C7-C6 \\sim C8-C7 \\sim C7-C5 with sigma of 0.02 C1AA-C01A \\sim C7-C01A with sigma of 0.02 C4B-C023 \\sim C4A-C023 \\sim C10-C023 \\sim C11-C023 \\sim C12-C023 \\sim C4-C023 with sigma of 0.02 N4-C1C \\sim N4-C9 with sigma of 0.02 C9A-C1C \\sim C9B-C9 with sigma of 0.02 C19-C01V \\sim C1A-C01V with sigma of 0.02 C9B-C1B \\sim C9A-C20 with sigma of 0.02 C02C_$1-C028_$1 \\sim C02K_$1-C02C_$1 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C1AA) = Uanis(C3) = Uanis(C0) = Uanis(C0AA) = Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C8) Uanis(C017) = Uanis(C01A) = Uanis(C01E) = Uanis(C1AA) = Uanis(C3) = Uanis(C0) = Uanis(C0AA) = Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C8) Uanis(C023) = Uanis(C4) = Uanis(C10) = Uanis(C4B) = Uanis(C11) = Uanis(C4A) = Uanis(C12) Uanis(C1A) = Uanis(C1B) = Uanis(C9B) = Uanis(C9) = Uanis(C19) = Uanis(C20) = Uanis(C9A) = Uanis(C1C) Uanis(C022) = Uanis(C02F) = Uanis(C025) Uanis(C01Z) = Uanis(C022) = Uanis(C02F) = Uanis(C025) Uanis(C13) = Uanis(C17) = Uanis(C18) Uanis(C028) = Uanis(C02C) Uanis(O003) = Uanis(C13) = Uanis(C17) = Uanis(C18) Uanis(O006) = Uanis(C028) = Uanis(C02C) = Uanis(C02K) 4. Others Fixed Sof: H01V(0.5) H01A(0.5) C1A(0.5) H1A(0.5) C1B(0.5) H1B(0.5) C9B(0.5) H9B(0.5) C9(0.5) H9(0.5) C1AA(0.45) C19(0.5) H19(0.5) C20(0.5) H20(0.5) C3(0.45) H3A(0.45) H3B(0.45) H3C(0.45) C4(0.45) H4A(0.45) H4B(0.45) H4C(0.45) C0(0.45) H0A(0.45) H0B(0.45) H0C(0.45) C0AA(0.45) H0AA(0.45) H0AB(0.45) H0AC(0.45) C10(0.45) H10A(0.45) H10B(0.45) H10C(0.45) C4B(0.45) H4BA(0.45) H4BB(0.45) H4BC(0.45) C5(0.55) H5A(0.55) H5B(0.55) H5C(0.55) C6(0.55) H6A(0.55) H6B(0.55) H6C(0.55) C7(0.55) C8(0.55) H8A(0.55) H8B(0.55) H8C(0.55) C11(0.55) H11A(0.55) H11B(0.55) H11C(0.55) C4A(0.55) H4AA(0.55) H4AB(0.55) H4AC(0.55) C12(0.55) H12A(0.55) H12B(0.55) H12C(0.55) C9A(0.5) H9A(0.5) C1C(0.5) H1C(0.5) 5.a Secondary CH2 refined with riding coordinates: C00G(H00A,H00B), C00M(H00C,H00D), C00R(H00E,H00F), C00X(H00G,H00H), C00Y(H00J, H00L), C014(H01B,H01C), C01F(H01D,H01F), C01H(H01G,H01H), C13(H13A,H13B), C028(H02M,H02N), C02C(H02R,H02S), C17(H17A,H17B) 5.b Aromatic/amide H refined with riding coordinates: C01V(H01V), C01V(H01A), C1A(H1A), C1B(H1B), C9B(H9B), C9(H9), C00I(H00I), C00K(H00K), C00P(H00P), C00Q(H00Q), C00T(H00T), C00U(H00U), C012(H012), C013(H013), C017(H017), C01E(H01E), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R), C01U(H01U), C01Y(H01Y), C021(H021), C024(H024), C19(H19), C20(H20), C9A(H9A), C1C(H1C) 5.c Fitted hexagon refined as free rotating group: N4(C01V,C1A,C1B,C9B,C9) 5.d Idealised Me refined as rotating group: C022(H02A,H02B,H02C), C025(H02D,H02E,H02F), C026(H02G,H02H,H02I), C027(H02J, H02K,H02L), C02B(H02O,H02P,H02Q), C02F(H02T,H02U,H02V), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C0(H0A,H0B,H0C), C02K(H02W,H02X,H02Y), C0AA(H0AA,H0AB,H0AC), C10(H10A,H10B,H10C), C4B(H4BA,H4BB,H4BC), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C4A(H4AA,H4AB,H4AC), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; v865c1.res created by SHELXL-2014/7 TITL v865c1_a.res in P2(1)/c REM Old TITL v865c1 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.195, Rweak 0.014, Alpha 0.079 REM 0.364 for 579 systematic absences, Orientation as input REM Formula found by SHELXT: C75 N11 O10 Ir CELL 0.71073 24.2215 20.0567 20.2899 90 106.479 90 ZERR 2 0.0006 0.0006 0.0007 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl Ir N O UNIT 320 376 4 4 32 16 EQIV $1 1-X,1-Y,1-Z DFIX 2.55 C5 C6 DFIX 2.55 C3 C0AA DFIX 2.55 C6 C8 DFIX 2.55 C5 C8 DFIX 2.55 C0 C0AA DFIX 2.55 C0 C3 DFIX 1.54 0.01 C18 C17 C02C C028 SADI C1AA C0AA C3 C1AA C1AA C0 SADI C7 C6 C8 C7 C7 C5 SADI C1AA C01A C7 C01A SADI C4B C023 C4A C023 C10 C023 C11 C023 C12 C023 C4 C023 SADI N4 C1C N4 C9 SADI C9A C1C C9B C9 SADI C19 C01V C1A C01V SADI C9B C1B C9A C20 SADI C02C_$1 C028_$1 C02K_$1 C02C_$1 EADP C1AA C3 C0 C0AA C5 C6 C7 C8 EADP C017 C01A C01E C1AA C3 C0 C0AA C5 C6 C7 C8 EADP C023 C4 C10 C4B C11 C4A C12 EADP C1A C1B C9B C9 C19 C20 C9A C1C EADP C022 C02F C025 EADP C01Z C022 C02F C025 EADP C13 C17 C18 EADP C028 C02C EADP O003 C13 C17 C18 EADP O006 C028 C02C C02K L.S. 8 PLAN 20 SIZE 0.22 0.2 0.05 TEMP -73.15 CONF list 4 MORE -1 BOND $H ABIN fmap 2 acta OMIT -2 50.1 OMIT -1 1 1 OMIT 0 1 1 OMIT 2 0 0 OMIT 1 1 0 OMIT -2 2 2 OMIT 0 1 3 OMIT 0 2 0 OMIT -3 1 5 OMIT 0 3 3 REM REM REM WGHT 0.102100 FVAR 0.05581 IR1 4 0.463791 0.312362 0.600791 11.00000 0.03622 0.04466 = 0.05461 0.01185 0.01606 0.00257 CL00 3 0.676523 0.448583 0.226469 11.00000 0.14755 0.14908 = 0.26561 -0.12180 0.03497 -0.04075 O003 6 0.728685 0.447706 0.575074 11.00000 0.07306 0.07948 = 0.06740 -0.01897 0.01243 0.02381 O004 6 0.781022 0.510920 0.449723 11.00000 0.03887 0.05067 = 0.05833 0.00485 0.01774 0.00411 O005 6 0.737098 0.294286 0.600357 11.00000 0.04100 0.04706 = 0.05771 0.00158 0.01084 0.00043 O006 6 0.817153 0.357484 0.489670 11.00000 0.06643 0.09439 = 0.09184 -0.02682 0.01985 0.00823 N2 5 0.607109 0.641347 0.386360 11.00000 0.03740 0.04248 = 0.05127 0.00781 0.01364 -0.00168 N1 5 0.539748 0.266888 0.604553 11.00000 0.04030 0.04387 = 0.06948 0.01397 0.01788 -0.00094 N009 5 0.662013 0.655391 0.408702 11.00000 0.03557 0.05705 = 0.05498 0.01159 0.01074 -0.00251 N3 5 0.460817 0.374198 0.514887 11.00000 0.03969 0.04985 = 0.04867 0.01003 0.01911 0.01161 N00B 5 0.687952 0.609736 0.378275 11.00000 0.03287 0.04898 = 0.06963 0.00424 0.01824 0.00055 N00C 5 0.616754 0.228572 0.593314 11.00000 0.03838 0.04622 = 0.06873 0.00078 0.01986 0.00383 N00D 5 0.574190 0.271119 0.565041 11.00000 0.02952 0.05805 = 0.06675 -0.00014 0.01814 0.00375 AFIX 66 N4 5 0.419377 0.237516 0.529468 11.00000 0.04927 0.05773 = 0.07437 -0.00310 0.02166 -0.00690 C01V 1 0.434261 0.225185 0.469284 11.00000 0.08272 0.08232 = 0.08491 -0.00821 0.03927 -0.01366 PART 1 AFIX 43 H01V 2 0.467493 0.245567 0.462121 10.50000 -1.20000 AFIX 43 PART 0 PART 2 H01A 2 0.459051 0.255487 0.455548 10.50000 -1.20000 AFIX 65 PART 0 PART 1 C1A 1 0.400524 0.183031 0.419580 10.50000 0.08459 0.09414 = 0.12187 -0.03376 0.04384 -0.02287 AFIX 43 H1A 2 0.410697 0.174603 0.378447 10.50000 -1.20000 AFIX 65 C1B 1 0.351901 0.153208 0.430060 10.50000 0.08459 0.09414 = 0.12187 -0.03376 0.04384 -0.02287 AFIX 43 H1B 2 0.328843 0.124397 0.396090 10.50000 -1.20000 AFIX 65 C9B 1 0.337016 0.165538 0.490244 10.50000 0.08459 0.09414 = 0.12187 -0.03376 0.04384 -0.02287 AFIX 43 H9B 2 0.303784 0.145155 0.497406 10.50000 -1.20000 AFIX 65 C9 1 0.370753 0.207692 0.539948 10.50000 0.08459 0.09414 = 0.12187 -0.03376 0.04384 -0.02287 AFIX 43 H9 2 0.360579 0.216119 0.581081 10.50000 -1.20000 AFIX 0 PART 0 C00F 1 0.725191 0.462890 0.690808 11.00000 0.02733 0.05269 = 0.04912 -0.00139 0.00270 0.00523 C00G 1 0.721657 0.225620 0.605827 11.00000 0.04168 0.04168 = 0.08427 0.00051 0.01768 0.00769 AFIX 23 H00A 2 0.722796 0.215312 0.653911 11.00000 -1.20000 H00B 2 0.749379 0.196055 0.592420 11.00000 -1.20000 AFIX 0 C1 1 0.471327 0.252342 0.682123 11.00000 0.05185 0.04894 = 0.05563 0.01368 0.02076 -0.01009 C00I 1 0.509575 0.442254 0.451231 11.00000 0.06171 0.05437 = 0.06255 0.02018 0.03386 0.00801 AFIX 43 H00I 2 0.544453 0.461457 0.447620 11.00000 -1.20000 AFIX 0 C00J 1 0.730380 0.489663 0.628893 11.00000 0.03436 0.05926 = 0.05085 -0.00455 0.01555 0.01218 C00K 1 0.728748 0.505895 0.744929 11.00000 0.02784 0.07884 = 0.05174 -0.00567 0.01309 -0.00148 AFIX 43 H00K 2 0.725660 0.488188 0.787166 11.00000 -1.20000 AFIX 0 C2 1 0.497479 0.615488 0.331508 11.00000 0.03853 0.05387 = 0.04552 0.02171 0.01468 0.00429 C00M 1 0.661919 0.214033 0.559170 11.00000 0.04734 0.04593 = 0.07744 -0.01287 0.01690 -0.00250 AFIX 23 H00C 2 0.655830 0.242693 0.517999 11.00000 -1.20000 H00D 2 0.658396 0.167014 0.543688 11.00000 -1.20000 AFIX 0 C00N 1 0.915654 0.389767 0.500594 11.00000 0.04085 0.04850 = 0.06561 0.00537 0.02584 0.01372 C00O 1 0.881330 0.504567 0.513898 11.00000 0.03954 0.04803 = 0.05462 0.00955 0.02031 0.00839 C00P 1 0.924496 0.523640 0.571265 11.00000 0.03887 0.05474 = 0.06116 0.00649 0.01737 0.00593 AFIX 43 H00P 2 0.962512 0.508319 0.575830 11.00000 -1.20000 AFIX 0 C00Q 1 0.459907 0.452798 0.400970 11.00000 0.05869 0.07012 = 0.05217 0.01592 0.02802 0.01937 AFIX 43 H00Q 2 0.459500 0.479534 0.362185 11.00000 -1.20000 AFIX 0 C00R 1 0.895271 0.454607 0.464467 11.00000 0.04483 0.05611 = 0.06313 0.00732 0.02140 0.01290 AFIX 23 H00E 2 0.860502 0.446567 0.425612 11.00000 -1.20000 H00F 2 0.925573 0.473094 0.445684 11.00000 -1.20000 AFIX 0 C00S 1 0.777960 0.354760 0.703760 11.00000 0.04137 0.04678 = 0.05742 0.00666 0.02227 -0.00146 C00T 1 0.509719 0.403874 0.507451 11.00000 0.03760 0.05737 = 0.06153 0.00781 0.01706 0.00155 AFIX 43 H00T 2 0.544943 0.397698 0.542380 11.00000 -1.20000 AFIX 0 C00U 1 0.743192 0.597698 0.677506 11.00000 0.03915 0.04841 = 0.08153 -0.00728 0.02627 -0.00475 AFIX 43 H00U 2 0.750070 0.643881 0.673041 11.00000 -1.20000 AFIX 0 C00V 1 0.825320 0.527950 0.505957 11.00000 0.03977 0.03648 = 0.05842 0.00953 0.01458 -0.00024 C00W 1 0.740171 0.557451 0.622495 11.00000 0.03641 0.05029 = 0.06260 -0.00352 0.02057 0.00684 C00X 1 0.721167 0.387625 0.699003 11.00000 0.03797 0.05763 = 0.06468 -0.00170 0.02318 -0.00361 AFIX 23 H00G 2 0.709666 0.377797 0.741075 11.00000 -1.20000 H00H 2 0.691278 0.369284 0.659194 11.00000 -1.20000 AFIX 0 C00Y 1 0.749969 0.615386 0.387141 11.00000 0.02870 0.06498 = 0.06412 0.01494 0.01273 -0.00236 AFIX 23 H00J 2 0.767998 0.639718 0.430344 11.00000 -1.20000 H00L 2 0.756258 0.641823 0.348700 11.00000 -1.20000 AFIX 0 C00Z 1 0.879494 0.342079 0.764932 11.00000 0.04490 0.05667 = 0.06674 0.01132 0.01515 -0.00363 C010 1 0.785305 0.312938 0.652048 11.00000 0.04182 0.04143 = 0.05798 0.00927 0.01568 0.00206 C011 1 0.839800 0.291433 0.651583 11.00000 0.03978 0.04318 = 0.06282 0.00322 0.02201 0.00325 C012 1 0.825609 0.368568 0.759654 11.00000 0.05118 0.05771 = 0.05341 -0.00103 0.01825 0.00242 AFIX 43 H012 2 0.820898 0.396997 0.795119 11.00000 -1.20000 AFIX 0 C013 1 0.885878 0.306150 0.708991 11.00000 0.03582 0.05621 = 0.08286 0.01060 0.02254 0.01199 AFIX 43 H013 2 0.923210 0.290928 0.709819 11.00000 -1.20000 AFIX 0 C014 1 0.850093 0.254611 0.590549 11.00000 0.05192 0.05498 = 0.07925 -0.00416 0.03321 0.00532 AFIX 23 H01B 2 0.813298 0.249794 0.553925 11.00000 -1.20000 H01C 2 0.865319 0.209458 0.604910 11.00000 -1.20000 AFIX 0 C015 1 0.875672 0.345298 0.517382 11.00000 0.03876 0.05982 = 0.06533 -0.00621 0.01925 0.01620 C016 1 0.535877 0.572381 0.309569 11.00000 0.04153 0.04779 = 0.04991 0.00475 0.00906 -0.00216 C017 1 0.952362 0.280910 0.588020 11.00000 0.04585 0.07182 = 0.10911 0.02797 0.03282 0.01907 AFIX 43 H017 2 0.965173 0.244893 0.618996 11.00000 -1.20000 AFIX 0 C018 1 0.915329 0.563708 0.622209 11.00000 0.04842 0.05863 = 0.05652 0.00448 0.01454 0.00408 C019 1 0.736807 0.575234 0.739909 11.00000 0.03646 0.06085 = 0.06152 -0.01321 0.01547 -0.00381 C01A 1 0.992677 0.320610 0.568163 11.00000 0.04585 0.07182 = 0.10911 0.02797 0.03282 0.01907 C01B 1 0.522776 0.212068 0.700442 11.00000 0.05793 0.05860 = 0.07258 0.01988 0.02371 0.01146 C01C 1 0.596837 0.590185 0.340705 11.00000 0.03871 0.04712 = 0.06545 0.01176 0.01795 0.00369 C01D 1 0.813409 0.564580 0.558884 11.00000 0.04292 0.04050 = 0.05918 0.00896 0.02003 0.00461 C01E 1 0.973573 0.373726 0.526383 11.00000 0.04585 0.07182 = 0.10911 0.02797 0.03282 0.01907 AFIX 43 H01E 2 1.001117 0.401187 0.514236 11.00000 -1.20000 AFIX 0 C01F 1 0.778698 0.549191 0.389425 11.00000 0.03915 0.07046 = 0.06488 0.00958 0.02243 0.00969 AFIX 23 H01D 2 0.757866 0.523133 0.348481 11.00000 -1.20000 H01F 2 0.818452 0.556351 0.386771 11.00000 -1.20000 AFIX 0 C01G 1 0.893849 0.294065 0.562578 11.00000 0.05719 0.04464 = 0.07291 -0.00524 0.03198 -0.00325 C01H 1 0.752727 0.582164 0.558460 11.00000 0.05341 0.05079 = 0.07583 0.00647 0.03046 0.01309 AFIX 23 H01G 2 0.747698 0.631155 0.555239 11.00000 -1.20000 H01H 2 0.725178 0.561950 0.517715 11.00000 -1.20000 AFIX 0 C01I 1 0.458374 0.511789 0.234516 11.00000 0.05361 0.06530 = 0.06132 -0.00071 0.01734 -0.00857 AFIX 43 H01I 2 0.444869 0.477069 0.202098 11.00000 -1.20000 AFIX 0 C01J 1 0.411715 0.386109 0.463988 11.00000 0.04683 0.06611 = 0.05239 0.01280 0.01801 0.00603 AFIX 43 H01J 2 0.376894 0.367177 0.468106 11.00000 -1.20000 AFIX 0 C01K 1 0.409458 0.423659 0.407298 11.00000 0.05510 0.06507 = 0.05331 0.00382 0.01137 0.01784 AFIX 43 H01K 2 0.374060 0.429858 0.372668 11.00000 -1.20000 AFIX 0 C01L 1 0.439479 0.603630 0.301224 11.00000 0.03625 0.06536 = 0.05220 0.00855 0.01208 -0.00057 AFIX 43 H01L 2 0.411920 0.631154 0.313263 11.00000 -1.20000 AFIX 0 C01M 1 0.420511 0.553182 0.254204 11.00000 0.04169 0.07827 = 0.05021 0.01598 0.00733 -0.00695 AFIX 43 H01M 2 0.380298 0.546763 0.234853 11.00000 -1.20000 AFIX 0 C01N 1 0.434765 0.244414 0.724108 11.00000 0.04984 0.07157 = 0.07777 0.02254 0.02514 -0.00061 AFIX 43 H01N 2 0.400141 0.269546 0.714414 11.00000 -1.20000 AFIX 0 C01O 1 0.516483 0.522335 0.263340 11.00000 0.04929 0.06694 = 0.07493 -0.00595 0.02789 -0.00171 AFIX 43 H01O 2 0.543440 0.494272 0.250781 11.00000 -1.20000 AFIX 0 C01P 1 0.649650 0.568946 0.336715 11.00000 0.04994 0.05047 = 0.07785 -0.00006 0.03349 0.00110 AFIX 43 H01P 2 0.657412 0.533007 0.310168 11.00000 -1.20000 AFIX 0 C13 1 0.672412 0.437617 0.529964 11.00000 0.07306 0.07948 = 0.06740 -0.01897 0.01243 0.02381 AFIX 23 H13A 2 0.652864 0.480611 0.514757 11.00000 -1.20000 H13B 2 0.648481 0.410620 0.552160 11.00000 -1.20000 AFIX 0 C01R 1 0.858649 0.582498 0.615111 11.00000 0.06146 0.05480 = 0.06086 -0.00265 0.02721 0.00213 AFIX 43 H01R 2 0.850602 0.608715 0.650278 11.00000 -1.20000 AFIX 0 C01S 1 0.559141 0.222832 0.656686 11.00000 0.05574 0.05525 = 0.07058 0.01906 0.02725 0.01272 C01U 1 0.610156 0.198195 0.647932 11.00000 0.04981 0.05683 = 0.08696 0.02684 0.01934 0.01059 AFIX 43 H01U 2 0.635075 0.166090 0.675640 11.00000 -1.20000 AFIX 0 C01W 1 0.742181 0.620021 0.802149 11.00000 0.07697 0.07527 = 0.08561 -0.03842 0.02970 -0.01347 PART 2 C1AA 1 1.055729 0.295033 0.591189 10.45000 0.04585 0.07182 = 0.10911 0.02797 0.03282 0.01907 PART 0 C01Y 1 0.533765 0.169133 0.755188 11.00000 0.08617 0.06820 = 0.09907 0.04710 0.03211 0.02098 AFIX 43 H01Y 2 0.567698 0.142700 0.765877 11.00000 -1.20000 AFIX 0 C01Z 1 0.929133 0.351652 0.829437 11.00000 0.06401 0.14067 = 0.09159 -0.00068 -0.00359 -0.00508 C021 1 0.447591 0.201554 0.778533 11.00000 0.07092 0.09666 = 0.08185 0.03545 0.03661 -0.00022 AFIX 43 H021 2 0.421868 0.197758 0.806032 11.00000 -1.20000 AFIX 0 C022 1 0.921446 0.301234 0.880861 11.00000 0.06401 0.14067 = 0.09159 -0.00068 -0.00359 -0.00508 AFIX 137 H02A 2 0.882718 0.305473 0.886452 11.00000 -1.50000 H02B 2 0.950143 0.309065 0.925131 11.00000 -1.50000 H02C 2 0.926462 0.256269 0.864553 11.00000 -1.50000 AFIX 0 C023 1 0.964522 0.582199 0.684099 11.00000 0.06522 0.10785 = 0.08398 -0.01369 0.01025 -0.00231 C024 1 0.496873 0.163784 0.794423 11.00000 0.09071 0.08690 = 0.10114 0.05775 0.03226 0.00149 AFIX 43 H024 2 0.505121 0.134165 0.832512 11.00000 -1.20000 AFIX 0 C025 1 0.988024 0.340717 0.818560 11.00000 0.06401 0.14067 = 0.09159 -0.00068 -0.00359 -0.00508 AFIX 137 H02D 2 0.991255 0.294420 0.804663 11.00000 -1.50000 H02E 2 1.018003 0.349854 0.861478 11.00000 -1.50000 H02F 2 0.992787 0.370828 0.782526 11.00000 -1.50000 AFIX 0 C026 1 0.691593 0.609250 0.831753 11.00000 0.13115 0.13468 = 0.12942 -0.06424 0.08829 -0.02391 AFIX 137 H02G 2 0.694516 0.640403 0.869801 11.00000 -1.50000 H02H 2 0.692335 0.563380 0.848623 11.00000 -1.50000 H02I 2 0.655425 0.617046 0.795856 11.00000 -1.50000 AFIX 0 C027 1 0.742752 0.692138 0.785683 11.00000 0.17082 0.09388 = 0.12242 -0.05580 0.05692 -0.01876 AFIX 137 H02J 2 0.708566 0.703038 0.747927 11.00000 -1.50000 H02K 2 0.777463 0.702470 0.771949 11.00000 -1.50000 H02L 2 0.742602 0.718482 0.826310 11.00000 -1.50000 AFIX 0 C028 1 0.794780 0.343794 0.413312 11.00000 0.06643 0.09439 = 0.09184 -0.02682 0.01985 0.00823 AFIX 23 H02M 2 0.766063 0.378025 0.391135 11.00000 -1.20000 H02N 2 0.826871 0.345591 0.392115 11.00000 -1.20000 AFIX 0 PART 2 C19 1 0.413333 0.168341 0.427693 10.50000 0.08459 0.09414 = 0.12187 -0.03376 0.04384 -0.02287 AFIX 43 H19 2 0.428948 0.158027 0.390924 10.50000 -1.20000 AFIX 0 PART 0 C02B 1 0.797654 0.604831 0.856608 11.00000 0.11900 0.19081 = 0.10759 -0.09097 -0.01473 -0.00061 AFIX 137 H02O 2 0.800571 0.632986 0.896930 11.00000 -1.50000 H02P 2 0.830318 0.613842 0.838423 11.00000 -1.50000 H02Q 2 0.798101 0.557799 0.869843 11.00000 -1.50000 AFIX 0 C02C 1 0.767651 0.276274 0.403014 11.00000 0.06643 0.09439 = 0.09184 -0.02682 0.01985 0.00823 AFIX 23 H02R 2 0.736106 0.273213 0.425005 11.00000 -1.20000 H02S 2 0.796405 0.241114 0.422200 11.00000 -1.20000 AFIX 0 PART 2 C20 1 0.373062 0.129763 0.438705 10.50000 0.08459 0.09414 = 0.12187 -0.03376 0.04384 -0.02287 AFIX 43 H20 2 0.356354 0.094964 0.407688 10.50000 -1.20000 AFIX 0 PART 0 C02F 1 0.928364 0.422196 0.858976 11.00000 0.06401 0.14067 = 0.09159 -0.00068 -0.00359 -0.00508 AFIX 137 H02T 2 0.931167 0.455261 0.824509 11.00000 -1.50000 H02U 2 0.961070 0.427384 0.900132 11.00000 -1.50000 H02V 2 0.892365 0.428873 0.871099 11.00000 -1.50000 AFIX 0 PART 2 C3 1 1.075476 0.317284 0.666581 10.45000 0.04585 0.07182 = 0.10911 0.02797 0.03282 0.01907 AFIX 137 H3A 2 1.051551 0.295675 0.692043 10.45000 -1.50000 H3B 2 1.071672 0.365794 0.669090 10.45000 -1.50000 H3C 2 1.115820 0.304597 0.686778 10.45000 -1.50000 AFIX 0 C4 1 1.009513 0.525416 0.704932 10.45000 0.06522 0.10785 = 0.08398 -0.01369 0.01025 -0.00231 AFIX 137 H4A 2 1.035472 0.526996 0.675679 10.45000 -1.50000 H4B 2 0.989694 0.482291 0.699189 10.45000 -1.50000 H4C 2 1.031821 0.531054 0.753103 10.45000 -1.50000 AFIX 0 C0 1 1.062053 0.218457 0.588807 10.45000 0.04585 0.07182 = 0.10911 0.02797 0.03282 0.01907 AFIX 137 H0A 2 1.098674 0.204919 0.621117 10.45000 -1.50000 H0B 2 1.061316 0.204788 0.542193 10.45000 -1.50000 H0C 2 1.030179 0.197110 0.601599 10.45000 -1.50000 AFIX 0 PART 0 C02K 1 0.744088 0.269761 0.323661 11.00000 0.06643 0.09439 = 0.09184 -0.02682 0.01985 0.00823 AFIX 137 H02W 2 0.768951 0.239750 0.306727 11.00000 -1.50000 H02X 2 0.743533 0.313779 0.302516 11.00000 -1.50000 H02Y 2 0.704918 0.251647 0.311684 11.00000 -1.50000 AFIX 0 PART 2 C0AA 1 1.090838 0.330165 0.549434 10.45000 0.04585 0.07182 = 0.10911 0.02797 0.03282 0.01907 AFIX 137 H0AA 2 1.084774 0.378422 0.550404 10.45000 -1.50000 H0AB 2 1.078405 0.314364 0.501791 10.45000 -1.50000 H0AC 2 1.131798 0.320186 0.569390 10.45000 -1.50000 AFIX 0 C10 1 0.993843 0.646365 0.668647 10.45000 0.06522 0.10785 = 0.08398 -0.01369 0.01025 -0.00231 AFIX 137 H10A 2 1.032644 0.649697 0.700472 10.45000 -1.50000 H10B 2 0.971134 0.685251 0.674357 10.45000 -1.50000 H10C 2 0.996355 0.644863 0.621306 10.45000 -1.50000 AFIX 0 C4B 1 0.941880 0.591627 0.747536 10.45000 0.06522 0.10785 = 0.08398 -0.01369 0.01025 -0.00231 AFIX 137 H4BA 2 0.922133 0.550941 0.755146 10.45000 -1.50000 H4BB 2 0.914889 0.629165 0.739536 10.45000 -1.50000 H4BC 2 0.974277 0.600746 0.788109 10.45000 -1.50000 AFIX 0 PART 0 PART 1 C5 1 1.072210 0.251768 0.648814 10.55000 0.04585 0.07182 = 0.10911 0.02797 0.03282 0.01907 AFIX 137 H5A 2 1.061255 0.261655 0.690712 10.55000 -1.50000 H5B 2 1.113376 0.241220 0.660896 10.55000 -1.50000 H5C 2 1.049940 0.213536 0.625312 10.55000 -1.50000 AFIX 0 C6 1 1.086398 0.373450 0.642822 10.55000 0.04585 0.07182 = 0.10911 0.02797 0.03282 0.01907 AFIX 137 H6A 2 1.081012 0.413123 0.613486 10.55000 -1.50000 H6B 2 1.127643 0.365431 0.663174 10.55000 -1.50000 H6C 2 1.067962 0.380471 0.679466 10.55000 -1.50000 AFIX 0 C7 1 1.059537 0.313828 0.600180 10.55000 0.04585 0.07182 = 0.10911 0.02797 0.03282 0.01907 C8 1 1.085877 0.299007 0.539790 10.55000 0.04585 0.07182 = 0.10911 0.02797 0.03282 0.01907 AFIX 137 H8A 2 1.067931 0.258914 0.515270 10.55000 -1.50000 H8B 2 1.127448 0.291874 0.558176 10.55000 -1.50000 H8C 2 1.078776 0.336934 0.508040 10.55000 -1.50000 AFIX 0 C11 1 1.011525 0.621065 0.658472 10.55000 0.06522 0.10785 = 0.08398 -0.01369 0.01025 -0.00231 AFIX 137 H11A 2 1.042975 0.634998 0.698227 10.55000 -1.50000 H11B 2 0.993960 0.660471 0.632245 10.55000 -1.50000 H11C 2 1.026715 0.591768 0.629093 10.55000 -1.50000 AFIX 0 C4A 1 0.948271 0.630950 0.733656 10.55000 0.06522 0.10785 = 0.08398 -0.01369 0.01025 -0.00231 AFIX 137 H4AA 2 0.926926 0.607167 0.760825 10.55000 -1.50000 H4AB 2 0.924164 0.666622 0.707383 10.55000 -1.50000 H4AC 2 0.983325 0.650250 0.764464 10.55000 -1.50000 AFIX 0 C12 1 0.994186 0.518026 0.719223 10.55000 0.06522 0.10785 = 0.08398 -0.01369 0.01025 -0.00231 AFIX 137 H12A 2 1.012127 0.494723 0.688144 10.55000 -1.50000 H12B 2 0.965481 0.488910 0.730112 10.55000 -1.50000 H12C 2 1.023754 0.529767 0.761679 10.55000 -1.50000 AFIX 0 PART 0 C17 1 0.684407 0.400290 0.470148 11.00000 0.07306 0.07948 = 0.06740 -0.01897 0.01243 0.02381 AFIX 23 H17A 2 0.712457 0.426237 0.453344 11.00000 -1.20000 H17B 2 0.702442 0.356924 0.487066 11.00000 -1.20000 AFIX 0 C18 1 0.633172 0.388094 0.412424 11.00000 0.07306 0.07948 = 0.06740 -0.01897 0.01243 0.02381 AFIX 137 H18A 2 0.643502 0.359943 0.378257 11.00000 -1.50000 H18B 2 0.617887 0.430682 0.391298 11.00000 -1.50000 H18C 2 0.603861 0.365500 0.429111 11.00000 -1.50000 AFIX 0 PART 2 C9A 1 0.355954 0.141491 0.496627 10.50000 0.08459 0.09414 = 0.12187 -0.03376 0.04384 -0.02287 AFIX 43 H9A 2 0.329926 0.112061 0.509216 10.50000 -1.20000 AFIX 0 C1C 1 0.377433 0.197374 0.536725 10.50000 0.08459 0.09414 = 0.12187 -0.03376 0.04384 -0.02287 AFIX 43 H1C 2 0.360685 0.207850 0.572495 10.50000 -1.20000 AFIX 0 HKLF 4 REM v865c1_a.res in P2(1)/c REM R1 = 0.0603 for 11113 Fo > 4sig(Fo) and 0.0955 for all 16665 data REM 762 parameters refined using 35 restraints END WGHT 0.1021 0.0000 REM Highest difference peak 1.607, deepest hole -1.260, 1-sigma level 0.105 Q1 1 0.4634 0.2968 0.6405 11.00000 0.05 1.61 Q2 1 0.6456 0.0988 0.6688 11.00000 0.05 1.34 Q3 1 0.4940 0.3069 0.6293 11.00000 0.05 1.20 Q4 1 0.6500 0.3804 0.4771 11.00000 0.05 1.03 Q5 1 0.4717 0.2989 0.5551 11.00000 0.05 1.03 Q6 1 0.6894 0.4254 0.1611 11.00000 0.05 0.93 Q7 1 0.7899 0.3065 0.4441 11.00000 0.05 0.91 Q8 1 0.4331 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23 1 7 -1.5072 -1.4728 23 1 8 0.6954 -0.8359 23 2 0 -0.5020 -0.8308 23 2 1 2.6331 0.6234 23 2 2 -0.2921 1.6506 23 2 3 -0.2100 0.1575 23 2 4 2.7904 0.7105 23 2 5 0.2706 -0.7948 23 2 6 3.9700 -0.2749 23 2 7 2.1172 -1.3045 23 2 8 4.0683 -0.2260 23 3 0 0.1023 0.2720 23 3 1 -2.3652 -0.2639 23 3 2 -1.6744 -0.5226 23 3 3 0.6669 -1.9461 23 3 4 -1.5426 0.0704 23 3 5 -9.6782 -0.0173 23 3 6 0.5118 1.3862 23 3 7 -5.9783 0.5224 23 3 8 -7.0799 0.4475 23 4 0 0.9648 -0.4684 23 4 1 -0.0337 -0.3331 23 4 2 0.1835 0.3463 23 4 3 2.5594 0.5041 23 4 4 0.5985 0.5083 23 4 5 0.1951 0.2255 23 4 6 8.7532 -0.2165 23 4 7 3.7305 0.7636 23 5 0 2.9733 0.4127 23 5 1 0.4170 0.2665 23 5 2 0.9396 0.2337 23 5 3 1.8182 -0.1897 23 5 4 -0.2377 -0.7239 23 5 5 0.3357 -0.4543 23 5 6 -2.4032 -0.4249 23 5 7 -3.9107 0.1405 23 6 0 -0.5640 0.1698 23 6 1 -0.9279 0.0637 23 6 2 0.5497 -0.0865 23 6 3 -3.8964 -0.2088 23 6 4 -4.4685 -0.1752 23 6 5 0.3419 -0.5013 23 6 6 -5.7625 0.1716 23 6 7 2.6546 -0.2983 23 7 0 1.3155 -0.1128 23 7 1 1.1299 0.1443 23 7 2 3.1177 -0.1311 23 7 3 3.7315 0.5784 23 7 4 4.6107 0.8160 23 7 5 7.1554 0.3788 23 7 6 -4.6571 0.1617 23 8 0 9.7001 -0.0498 23 8 1 -3.0438 0.1949 23 8 2 -4.7020 0.0467 23 8 3 -1.8633 0.3353 23 8 4 -4.1293 -0.5295 23 8 5 3.6009 -0.2439 23 8 6 -6.5721 -0.1310 23 9 0 6.3143 -0.2027 23 9 1 -3.8062 -0.2168 23 9 2 1.5182 0.2071 23 9 3 2.8876 -0.6526 23 9 4 -6.9977 -0.5925 23 9 5 1.2127 0.1917 23 10 0 7.0460 0.0853 23 10 1 -6.4499 -0.3075 23 10 2 -1.6849 0.3026 23 10 3 6.8424 -0.0296 23 10 4 -2.7329 0.8632 23 11 0 3.2083 0.2883 23 11 1 4.1778 -0.0365 23 11 2 0.4604 0.3568 23 11 3 2.1877 -0.2220 23 12 0 -5.9534 -0.0175 23 12 1 2.5444 0.6023 23 12 2 -6.5803 -0.6739 23 13 0 -0.9734 -0.3105 24 0 0 -0.6179 -1.9968 24 0 2 -2.8206 1.9335 24 0 4 3.6955 6.2919 24 0 6 -3.1044 0.1689 24 1 0 -2.1174 1.8769 24 1 1 2.9648 0.8099 24 1 2 1.0673 0.3759 24 1 3 -5.2342 -2.4000 24 1 4 -1.9186 0.0803 24 1 5 0.7286 -2.0282 24 1 6 -1.7498 -0.4907 24 1 7 2.0108 0.6670 24 2 0 -0.5072 0.9274 24 2 1 0.5966 -0.9524 24 2 2 2.4280 -1.0433 24 2 3 -4.9893 -0.2892 24 2 4 1.4338 -0.9245 24 2 5 0.8909 0.8015 24 2 6 0.6806 -0.0419 24 2 7 0.4420 0.2860 24 3 0 0.9636 -0.1073 24 3 1 -0.2736 0.0296 24 3 2 4.8444 0.5904 24 3 3 0.3415 1.3649 24 3 4 2.9855 -0.3818 24 3 5 0.3152 0.8227 24 3 6 -1.6196 -0.9168 24 4 0 0.7484 0.4920 24 4 1 1.3110 0.7855 24 4 2 -0.1880 -0.0876 24 4 3 -4.4874 -0.2816 24 4 4 -1.8216 -0.2582 24 4 5 -0.4443 -0.1915 24 4 6 -7.8070 0.3343 24 5 0 0.8503 -0.3534 24 5 1 -0.0103 -0.4507 24 5 2 -2.1375 -0.1857 24 5 3 -1.1429 0.0964 24 5 4 3.8979 0.0890 24 5 5 2.4909 -0.0265 24 5 6 -0.9778 1.5417 24 6 0 -3.1854 -0.2080 24 6 1 1.2180 -0.0895 24 6 2 3.7699 0.3621 24 6 3 4.6805 0.0870 24 6 4 0.3922 -0.7589 24 6 5 -3.4466 0.1492 24 7 0 -3.8656 0.2575 24 7 1 -1.8386 0.2928 24 7 2 -3.5122 -0.0378 24 7 3 -2.7684 -0.3472 24 7 4 -5.3274 -0.7465 24 7 5 -1.9662 0.5985 24 8 0 -6.2046 0.2443 24 8 1 4.1034 -0.1504 24 8 2 2.3492 0.0919 24 8 3 2.8115 0.2167 24 8 4 0.1776 0.2032 24 9 0 -8.5381 -0.1026 24 9 1 3.2036 -0.2970 24 9 2 0.1234 0.7702 24 9 3 1.5700 -0.3934 24 10 0 -3.8850 0.4150 24 10 1 0.1395 0.4263 24 10 2 -6.5429 -0.2474 24 11 0 5.1834 0.1803 24 11 1 0.9212 0.1791 25 0 0 3.1261 2.7162 25 0 2 -9.2337 -0.7994 25 0 4 1.8721 -5.2566 25 1 0 -0.0429 -1.5135 25 1 1 1.2821 -1.1427 25 1 2 -0.8706 -0.9532 25 1 3 3.6532 1.9034 25 1 4 -0.2598 0.3946 25 1 5 -1.5987 1.9204 25 2 0 0.6569 -1.0380 25 2 1 2.8453 0.7758 25 2 2 -1.8351 0.7258 25 2 3 1.2131 1.1187 25 2 4 -3.8530 0.2542 25 2 5 -2.1947 0.3893 25 3 0 1.6534 0.1314 25 3 1 -2.3360 0.1143 25 3 2 -4.2079 -0.5971 25 3 3 5.3504 -1.4614 25 3 4 0.5616 -0.1081 25 3 5 4.9824 -0.1683 25 4 0 2.1660 -0.0426 25 4 1 0.7947 -0.5421 25 4 2 -0.1449 0.3258 25 4 3 -0.4106 -0.9064 25 4 4 -7.3452 0.5874 25 5 0 -1.9060 0.7985 25 5 1 1.8378 -0.0349 25 5 2 -0.9011 -0.2168 25 5 3 -0.8492 0.1924 25 5 4 0.1394 0.2589 25 6 0 -1.3845 0.3337 25 6 1 5.2184 0.8035 25 6 2 0.7810 -0.7272 25 6 3 3.0203 0.3484 25 6 4 2.6558 -0.6336 25 7 0 -3.1472 -0.6882 25 7 1 -0.9872 0.4901 25 7 2 -2.1596 -0.1118 25 7 3 -2.5723 0.0111 25 8 0 6.0163 0.2899 25 8 1 -1.8325 -0.0806 25 8 2 0.7751 0.2767 25 9 0 2.3843 0.4806 25 9 1 -5.3742 -0.3598 25 10 0 6.3703 -0.6865 26 0 0 -7.2634 -3.2193 26 0 2 0.2671 -0.2896 26 1 0 -0.2163 1.0344 26 1 1 -0.9135 2.1995 26 1 2 0.3137 0.4952 26 1 3 -0.7296 -0.5736 26 2 0 1.2557 0.6750 26 2 1 -0.0157 -0.8818 26 2 2 -0.4711 -0.4338 26 2 3 -1.6497 -0.5150 26 3 0 1.1505 -0.3695 26 3 1 0.2582 -1.1794 26 3 2 -0.4930 1.2142 26 3 3 1.4240 0.2205 26 4 0 0.7734 0.3222 26 4 1 -1.5734 0.0424 26 4 2 1.8047 -0.2214 26 4 3 1.7922 0.3495 26 5 0 -4.7247 -0.1950 26 5 1 -2.4486 0.4396 26 5 2 0.0622 -1.3570 26 6 0 -2.7147 -0.2961 26 6 1 1.1230 0.0684 26 6 2 -3.4891 0.4726 26 7 0 4.8721 0.4155 26 7 1 9.8089 -0.7703 26 8 0 -9.6251 0.6341 27 0 0 -6.8702 2.8086 27 1 0 -0.1860 -1.1707 27 1 1 2.9300 -1.3672 27 2 0 -3.3537 -0.3423 27 2 1 3.2974 -0.4765 27 3 0 -4.8989 0.3883 27 3 1 0.6455 0.3016 27 4 0 0.6562 -0.7354 27 5 0 -3.0659 -0.1861 0 0 0 0.0 0.0 ; _shelx_fab_checksum 97811 _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 0.46379(2) 0.31236(2) 0.60079(2) 0.04451(11) Uani 1 1 d . . . . . Cl00 Cl 0.67652(17) 0.4486(2) 0.2265(3) 0.192(2) Uani 1 1 d . . . . . O003 O 0.7287(2) 0.4477(3) 0.5751(3) 0.0749(10) Uani 1 1 d . . . . . O004 O 0.78102(17) 0.5109(2) 0.4497(2) 0.0485(11) Uani 1 1 d . . . . . O005 O 0.73710(18) 0.2943(2) 0.6004(2) 0.0492(11) Uani 1 1 d . . . . . O006 O 0.8172(2) 0.3575(3) 0.4897(3) 0.0848(12) Uani 1 1 d . . . . . N2 N 0.6071(2) 0.6413(3) 0.3864(3) 0.0435(13) Uani 1 1 d . . . . . N1 N 0.5397(2) 0.2669(3) 0.6046(3) 0.0507(14) Uani 1 1 d . . . . . N009 N 0.6620(2) 0.6554(3) 0.4087(3) 0.0496(14) Uani 1 1 d . . . . . N3 N 0.4608(2) 0.3742(3) 0.5149(3) 0.0447(13) Uani 1 1 d . . . . . N00B N 0.6880(2) 0.6097(3) 0.3783(3) 0.0497(14) Uani 1 1 d . . . . . N00C N 0.6168(2) 0.2286(3) 0.5933(3) 0.0501(14) Uani 1 1 d . . . . . N00D N 0.5742(2) 0.2711(3) 0.5650(3) 0.0505(14) Uani 1 1 d . . . . . N4 N 0.4194(2) 0.2375(3) 0.5295(3) 0.0596(16) Uani 1 1 d D . . . . C01V C 0.4343(3) 0.2252(4) 0.4693(3) 0.080(3) Uani 1 1 d DG . . C . H01V H 0.4675 0.2456 0.4621 0.096 Uiso 0.5 1 calc R . P A 1 H01A H 0.4591 0.2555 0.4555 0.096 Uiso 0.5 1 calc R . P B 2 C1A C 0.4005(5) 0.1830(6) 0.4196(4) 0.097(3) Uani 0.5 1 d DG . P C 1 H1A H 0.4107 0.1746 0.3784 0.117 Uiso 0.5 1 calc R . P C 1 C1B C 0.3519(5) 0.1532(7) 0.4301(7) 0.097(3) Uani 0.5 1 d DG . P C 1 H1B H 0.3288 0.1244 0.3961 0.117 Uiso 0.5 1 calc R . P C 1 C9B C 0.3370(5) 0.1655(7) 0.4902(8) 0.097(3) Uani 0.5 1 d DG . P C 1 H9B H 0.3038 0.1452 0.4974 0.117 Uiso 0.5 1 calc R . P C 1 C9 C 0.3708(4) 0.2077(5) 0.5399(5) 0.097(3) Uani 0.5 1 d DG . P C 1 H9 H 0.3606 0.2161 0.5811 0.117 Uiso 0.5 1 calc R . P C 1 C00F C 0.7252(2) 0.4629(3) 0.6908(3) 0.0447(16) Uani 1 1 d . . . . . C00G C 0.7217(3) 0.2256(3) 0.6058(4) 0.0559(18) Uani 1 1 d . . . . . H00A H 0.7228 0.2153 0.6539 0.067 Uiso 1 1 calc R . . . . H00B H 0.7494 0.1961 0.5924 0.067 Uiso 1 1 calc R . . . . C1 C 0.4713(3) 0.2523(3) 0.6821(3) 0.0510(17) Uani 1 1 d . . . . . C00I C 0.5096(3) 0.4423(4) 0.4512(4) 0.0562(18) Uani 1 1 d . . . . . H00I H 0.5445 0.4615 0.4476 0.067 Uiso 1 1 calc R . . . . C00J C 0.7304(3) 0.4897(4) 0.6289(3) 0.0474(16) Uani 1 1 d . . . . . C00K C 0.7287(2) 0.5059(4) 0.7449(4) 0.0524(18) Uani 1 1 d . . . . . H00K H 0.7257 0.4882 0.7872 0.063 Uiso 1 1 calc R . . . . C2 C 0.4975(3) 0.6155(3) 0.3315(3) 0.0454(16) Uani 1 1 d . . . . . C00M C 0.6619(3) 0.2140(4) 0.5592(4) 0.0571(18) Uani 1 1 d . . . . . H00C H 0.6558 0.2427 0.5180 0.068 Uiso 1 1 calc R . . . . H00D H 0.6584 0.1670 0.5437 0.068 Uiso 1 1 calc R . . . . C00N C 0.9157(3) 0.3898(3) 0.5006(4) 0.0494(17) Uani 1 1 d . . . . . C00O C 0.8813(3) 0.5046(3) 0.5139(3) 0.0460(16) Uani 1 1 d . . . . . C00P C 0.9245(3) 0.5236(3) 0.5713(4) 0.0509(17) Uani 1 1 d . . . . . H00P H 0.9625 0.5083 0.5758 0.061 Uiso 1 1 calc R . . . . C00Q C 0.4599(3) 0.4528(4) 0.4010(4) 0.0578(19) Uani 1 1 d . . . . . H00Q H 0.4595 0.4795 0.3622 0.069 Uiso 1 1 calc R . . . . C00R C 0.8953(3) 0.4546(3) 0.4645(4) 0.0534(18) Uani 1 1 d . . . . . H00E H 0.8605 0.4466 0.4256 0.064 Uiso 1 1 calc R . . . . H00F H 0.9256 0.4731 0.4457 0.064 Uiso 1 1 calc R . . . . C00S C 0.7780(3) 0.3548(3) 0.7038(3) 0.0468(16) Uani 1 1 d . . . . . C00T C 0.5097(3) 0.4039(3) 0.5075(4) 0.0515(17) Uani 1 1 d . . . . . H00T H 0.5449 0.3977 0.5424 0.062 Uiso 1 1 calc R . . . . C00U C 0.7432(3) 0.5977(4) 0.6775(4) 0.0545(18) Uani 1 1 d . . . . . H00U H 0.7501 0.6439 0.6730 0.065 Uiso 1 1 calc R . . . . C00V C 0.8253(3) 0.5279(3) 0.5060(3) 0.0448(15) Uani 1 1 d . . . . . C00W C 0.7402(3) 0.5575(4) 0.6225(3) 0.0484(16) Uani 1 1 d . . . . . C00X C 0.7212(3) 0.3876(3) 0.6990(4) 0.0517(17) Uani 1 1 d . . . . . H00G H 0.7097 0.3778 0.7411 0.062 Uiso 1 1 calc R . . . . H00H H 0.6913 0.3693 0.6592 0.062 Uiso 1 1 calc R . . . . C00Y C 0.7500(2) 0.6154(4) 0.3871(4) 0.0527(18) Uani 1 1 d . . . . . H00J H 0.7680 0.6397 0.4303 0.063 Uiso 1 1 calc R . . . . H00L H 0.7563 0.6418 0.3487 0.063 Uiso 1 1 calc R . . . . C00Z C 0.8795(3) 0.3421(4) 0.7649(4) 0.0562(18) Uani 1 1 d . . . . . C010 C 0.7853(3) 0.3129(3) 0.6520(4) 0.0468(16) Uani 1 1 d . . . . . C011 C 0.8398(3) 0.2914(3) 0.6516(4) 0.0471(16) Uani 1 1 d . . . . . C012 C 0.8256(3) 0.3686(4) 0.7597(4) 0.0534(17) Uani 1 1 d . . . . . H012 H 0.8209 0.3970 0.7951 0.064 Uiso 1 1 calc R . . . . C013 C 0.8859(3) 0.3062(3) 0.7090(4) 0.0571(19) Uani 1 1 d . . . . . H013 H 0.9232 0.2909 0.7098 0.069 Uiso 1 1 calc R . . . . C014 C 0.8501(3) 0.2546(4) 0.5905(4) 0.0590(19) Uani 1 1 d . . . . . H01B H 0.8133 0.2498 0.5539 0.071 Uiso 1 1 calc R . . . . H01C H 0.8653 0.2095 0.6049 0.071 Uiso 1 1 calc R . . . . C015 C 0.8757(3) 0.3453(4) 0.5174(4) 0.0537(18) Uani 1 1 d . . . . . C016 C 0.5359(3) 0.5724(3) 0.3096(3) 0.0472(16) Uani 1 1 d . . . . . C017 C 0.9524(3) 0.2809(5) 0.5880(4) 0.0734(11) Uani 1 1 d . . . . . H017 H 0.9652 0.2449 0.6190 0.088 Uiso 1 1 calc R . . . . C018 C 0.9153(3) 0.5637(4) 0.6222(4) 0.0546(17) Uani 1 1 d . . . . . C019 C 0.7368(3) 0.5752(4) 0.7399(4) 0.0526(17) Uani 1 1 d . . . . . C01A C 0.9927(3) 0.3206(4) 0.5682(5) 0.0734(11) Uani 1 1 d D . . . . C01B C 0.5228(3) 0.2121(4) 0.7004(4) 0.062(2) Uani 1 1 d . . . . . C01C C 0.5968(3) 0.5902(3) 0.3407(4) 0.0498(17) Uani 1 1 d . . . . . C01D C 0.8134(3) 0.5646(3) 0.5589(3) 0.0464(16) Uani 1 1 d . . . . . C01E C 0.9736(3) 0.3737(4) 0.5264(4) 0.0734(11) Uani 1 1 d . . . . . H01E H 1.0011 0.4012 0.5142 0.088 Uiso 1 1 calc R . . . . C01F C 0.7787(3) 0.5492(4) 0.3894(4) 0.0566(19) Uani 1 1 d . . . . . H01D H 0.7579 0.5231 0.3485 0.068 Uiso 1 1 calc R . . . . H01F H 0.8185 0.5564 0.3868 0.068 Uiso 1 1 calc R . . . . C01G C 0.8938(3) 0.2941(4) 0.5626(4) 0.0555(19) Uani 1 1 d . . . . . C01H C 0.7527(3) 0.5822(4) 0.5585(4) 0.0575(19) Uani 1 1 d . . . . . H01G H 0.7477 0.6312 0.5552 0.069 Uiso 1 1 calc R . . . . H01H H 0.7252 0.5620 0.5177 0.069 Uiso 1 1 calc R . . . . C01I C 0.4584(3) 0.5118(4) 0.2345(4) 0.0599(19) Uani 1 1 d . . . . . H01I H 0.4449 0.4771 0.2021 0.072 Uiso 1 1 calc R . . . . C01J C 0.4117(3) 0.3861(4) 0.4640(3) 0.0543(18) Uani 1 1 d . . . . . H01J H 0.3769 0.3672 0.4681 0.065 Uiso 1 1 calc R . . . . C01K C 0.4095(3) 0.4237(4) 0.4073(4) 0.0587(19) Uani 1 1 d . . . . . H01K H 0.3741 0.4299 0.3727 0.070 Uiso 1 1 calc R . . . . C01L C 0.4395(3) 0.6036(4) 0.3012(3) 0.0514(17) Uani 1 1 d . . . . . H01L H 0.4119 0.6312 0.3133 0.062 Uiso 1 1 calc R . . . . C01M C 0.4205(3) 0.5532(4) 0.2542(3) 0.0579(19) Uani 1 1 d . . . . . H01M H 0.3803 0.5468 0.2349 0.069 Uiso 1 1 calc R . . . . C01N C 0.4348(3) 0.2444(4) 0.7241(4) 0.065(2) Uani 1 1 d . . . . . H01N H 0.4001 0.2695 0.7144 0.078 Uiso 1 1 calc R . . . . C01O C 0.5165(3) 0.5223(4) 0.2633(4) 0.062(2) Uani 1 1 d . . . . . H01O H 0.5434 0.4943 0.2508 0.074 Uiso 1 1 calc R . . . . C01P C 0.6496(3) 0.5689(4) 0.3367(4) 0.0563(18) Uani 1 1 d . . . . . H01P H 0.6574 0.5330 0.3102 0.068 Uiso 1 1 calc R . . . . C13 C 0.6724(3) 0.4376(4) 0.5300(4) 0.0749(10) Uani 1 1 d . . . . . H13A H 0.6529 0.4806 0.5148 0.090 Uiso 1 1 calc R . . . . H13B H 0.6485 0.4106 0.5522 0.090 Uiso 1 1 calc R . . . . C01R C 0.8586(3) 0.5825(4) 0.6151(4) 0.0570(18) Uani 1 1 d . . . . . H01R H 0.8506 0.6087 0.6503 0.068 Uiso 1 1 calc R . . . . C01S C 0.5591(3) 0.2228(4) 0.6567(4) 0.0586(19) Uani 1 1 d . . . . . C01U C 0.6102(3) 0.1982(4) 0.6479(4) 0.065(2) Uani 1 1 d . . . . . H01U H 0.6351 0.1661 0.6756 0.077 Uiso 1 1 calc R . . . . C01W C 0.7422(4) 0.6200(5) 0.8021(5) 0.078(3) Uani 1 1 d . . . . . C1AA C 1.0557(6) 0.2950(7) 0.5912(8) 0.0734(11) Uani 0.45 1 d D . P D 2 C01Y C 0.5338(4) 0.1691(4) 0.7552(5) 0.083(3) Uani 1 1 d . . . . . H01Y H 0.5677 0.1427 0.7659 0.100 Uiso 1 1 calc R . . . . C01Z C 0.9291(4) 0.3517(6) 0.8294(5) 0.1040(17) Uani 1 1 d . . . . . C021 C 0.4476(4) 0.2016(5) 0.7785(5) 0.080(3) Uani 1 1 d . . . . . H021 H 0.4219 0.1978 0.8060 0.096 Uiso 1 1 calc R . . . . C022 C 0.9214(4) 0.3012(5) 0.8809(5) 0.1040(17) Uani 1 1 d . . . . . H02A H 0.8827 0.3055 0.8865 0.156 Uiso 1 1 calc GR . . . . H02B H 0.9501 0.3091 0.9251 0.156 Uiso 1 1 calc GR . . . . H02C H 0.9265 0.2563 0.8646 0.156 Uiso 1 1 calc GR . . . . C023 C 0.9645(4) 0.5822(4) 0.6841(4) 0.0879(19) Uani 1 1 d D . . . . C024 C 0.4969(4) 0.1638(5) 0.7944(5) 0.092(3) Uani 1 1 d . . . . . H024 H 0.5051 0.1342 0.8325 0.110 Uiso 1 1 calc R . . . . C025 C 0.9880(4) 0.3407(6) 0.8186(5) 0.1040(17) Uani 1 1 d . . . . . H02D H 0.9913 0.2944 0.8047 0.156 Uiso 1 1 calc GR . . . . H02E H 1.0180 0.3499 0.8615 0.156 Uiso 1 1 calc GR . . . . H02F H 0.9928 0.3708 0.7825 0.156 Uiso 1 1 calc GR . . . . C026 C 0.6916(5) 0.6093(6) 0.8318(6) 0.121(4) Uani 1 1 d . . . . . H02G H 0.6945 0.6404 0.8698 0.182 Uiso 1 1 calc GR . . . . H02H H 0.6923 0.5634 0.8486 0.182 Uiso 1 1 calc GR . . . . H02I H 0.6554 0.6170 0.7959 0.182 Uiso 1 1 calc GR . . . . C027 C 0.7428(6) 0.6921(5) 0.7857(6) 0.126(4) Uani 1 1 d . . . . . H02J H 0.7086 0.7030 0.7479 0.189 Uiso 1 1 calc GR . . . . H02K H 0.7775 0.7025 0.7719 0.189 Uiso 1 1 calc GR . . . . H02L H 0.7426 0.7185 0.8263 0.189 Uiso 1 1 calc GR . . . . C028 C 0.7948(4) 0.3438(4) 0.4133(5) 0.0848(12) Uani 1 1 d D . . . . H02M H 0.7661 0.3780 0.3911 0.102 Uiso 1 1 calc R . . . . H02N H 0.8269 0.3456 0.3921 0.102 Uiso 1 1 calc R . . . . C19 C 0.4133(9) 0.1683(10) 0.4277(12) 0.097(3) Uani 0.5 1 d D . P C 2 H19 H 0.4289 0.1580 0.3909 0.117 Uiso 0.5 1 calc R . P C 2 C02B C 0.7977(5) 0.6048(7) 0.8566(6) 0.149(5) Uani 1 1 d . . . . . H02O H 0.8006 0.6330 0.8969 0.223 Uiso 1 1 calc GR . . . . H02P H 0.8303 0.6138 0.8384 0.223 Uiso 1 1 calc GR . . . . H02Q H 0.7981 0.5578 0.8698 0.223 Uiso 1 1 calc GR . . . . C02C C 0.7677(4) 0.2763(4) 0.4030(4) 0.0848(12) Uani 1 1 d D . . . . H02R H 0.7361 0.2732 0.4250 0.102 Uiso 1 1 calc R . . . . H02S H 0.7964 0.2411 0.4222 0.102 Uiso 1 1 calc R . . . . C20 C 0.3731(8) 0.1298(11) 0.4387(11) 0.097(3) Uani 0.5 1 d D . P C 2 H20 H 0.3564 0.0950 0.4077 0.117 Uiso 0.5 1 calc R . P C 2 C02F C 0.9284(4) 0.4222(6) 0.8590(5) 0.1040(17) Uani 1 1 d . . . . . H02T H 0.9312 0.4553 0.8245 0.156 Uiso 1 1 calc GR . . . . H02U H 0.9611 0.4274 0.9001 0.156 Uiso 1 1 calc GR . . . . H02V H 0.8924 0.4289 0.8711 0.156 Uiso 1 1 calc GR . . . . C3 C 1.0755(7) 0.3173(8) 0.6666(8) 0.0734(11) Uani 0.45 1 d D . P D 2 H3A H 1.0516 0.2957 0.6920 0.110 Uiso 0.45 1 calc GR . P D 2 H3B H 1.0717 0.3658 0.6691 0.110 Uiso 0.45 1 calc GR . P D 2 H3C H 1.1158 0.3046 0.6868 0.110 Uiso 0.45 1 calc GR . P D 2 C4 C 1.0095(8) 0.5254(10) 0.7049(13) 0.0879(19) Uani 0.45 1 d D . P E 2 H4A H 1.0355 0.5270 0.6757 0.132 Uiso 0.45 1 calc GR . P E 2 H4B H 0.9897 0.4823 0.6992 0.132 Uiso 0.45 1 calc GR . P E 2 H4C H 1.0318 0.5311 0.7531 0.132 Uiso 0.45 1 calc GR . P E 2 C0 C 1.0621(7) 0.2185(6) 0.5888(10) 0.0734(11) Uani 0.45 1 d D . P D 2 H0A H 1.0987 0.2049 0.6211 0.110 Uiso 0.45 1 calc GR . P D 2 H0B H 1.0613 0.2048 0.5422 0.110 Uiso 0.45 1 calc GR . P D 2 H0C H 1.0302 0.1971 0.6016 0.110 Uiso 0.45 1 calc GR . P D 2 C02K C 0.7441(3) 0.2698(5) 0.3237(4) 0.0848(12) Uani 1 1 d D . . . . H02W H 0.7690 0.2398 0.3067 0.127 Uiso 1 1 calc GR . . . . H02X H 0.7435 0.3138 0.3025 0.127 Uiso 1 1 calc GR . . . . H02Y H 0.7049 0.2516 0.3117 0.127 Uiso 1 1 calc GR . . . . C0AA C 1.0908(8) 0.3302(8) 0.5494(9) 0.0734(11) Uani 0.45 1 d D . P D 2 H0AA H 1.0848 0.3784 0.5504 0.110 Uiso 0.45 1 calc GR . P D 2 H0AB H 1.0784 0.3144 0.5018 0.110 Uiso 0.45 1 calc GR . P D 2 H0AC H 1.1318 0.3202 0.5694 0.110 Uiso 0.45 1 calc GR . P D 2 C10 C 0.9938(9) 0.6464(9) 0.6686(12) 0.0879(19) Uani 0.45 1 d D . P E 2 H10A H 1.0326 0.6497 0.7005 0.132 Uiso 0.45 1 calc GR . P E 2 H10B H 0.9711 0.6853 0.6744 0.132 Uiso 0.45 1 calc GR . P E 2 H10C H 0.9964 0.6449 0.6213 0.132 Uiso 0.45 1 calc GR . P E 2 C4B C 0.9419(9) 0.5916(12) 0.7475(9) 0.0879(19) Uani 0.45 1 d D . P E 2 H4BA H 0.9221 0.5509 0.7551 0.132 Uiso 0.45 1 calc GR . P E 2 H4BB H 0.9149 0.6292 0.7395 0.132 Uiso 0.45 1 calc GR . P E 2 H4BC H 0.9743 0.6007 0.7881 0.132 Uiso 0.45 1 calc GR . P E 2 C5 C 1.0722(6) 0.2518(6) 0.6488(8) 0.0734(11) Uani 0.55 1 d D . P D 1 H5A H 1.0613 0.2617 0.6907 0.110 Uiso 0.55 1 calc GR . P D 1 H5B H 1.1134 0.2412 0.6609 0.110 Uiso 0.55 1 calc GR . P D 1 H5C H 1.0499 0.2135 0.6253 0.110 Uiso 0.55 1 calc GR . P D 1 C6 C 1.0864(5) 0.3735(6) 0.6428(7) 0.0734(11) Uani 0.55 1 d D . P D 1 H6A H 1.0810 0.4131 0.6135 0.110 Uiso 0.55 1 calc GR . P D 1 H6B H 1.1276 0.3654 0.6632 0.110 Uiso 0.55 1 calc GR . P D 1 H6C H 1.0680 0.3805 0.6795 0.110 Uiso 0.55 1 calc GR . P D 1 C7 C 1.0595(5) 0.3138(6) 0.6002(7) 0.0734(11) Uani 0.55 1 d D . P D 1 C8 C 1.0859(7) 0.2990(7) 0.5398(7) 0.0734(11) Uani 0.55 1 d D . P D 1 H8A H 1.0679 0.2589 0.5153 0.110 Uiso 0.55 1 calc GR . P D 1 H8B H 1.1274 0.2919 0.5582 0.110 Uiso 0.55 1 calc GR . P D 1 H8C H 1.0788 0.3369 0.5080 0.110 Uiso 0.55 1 calc GR . P D 1 C11 C 1.0115(6) 0.6211(9) 0.6585(9) 0.0879(19) Uani 0.55 1 d D . P E 1 H11A H 1.0430 0.6350 0.6982 0.132 Uiso 0.55 1 calc GR . P E 1 H11B H 0.9940 0.6605 0.6322 0.132 Uiso 0.55 1 calc GR . P E 1 H11C H 1.0267 0.5918 0.6291 0.132 Uiso 0.55 1 calc GR . P E 1 C4A C 0.9483(7) 0.6310(9) 0.7337(8) 0.0879(19) Uani 0.55 1 d D . P E 1 H4AA H 0.9269 0.6072 0.7608 0.132 Uiso 0.55 1 calc GR . P E 1 H4AB H 0.9242 0.6666 0.7074 0.132 Uiso 0.55 1 calc GR . P E 1 H4AC H 0.9833 0.6502 0.7645 0.132 Uiso 0.55 1 calc GR . P E 1 C12 C 0.9942(7) 0.5180(8) 0.7192(10) 0.0879(19) Uani 0.55 1 d D . P E 1 H12A H 1.0121 0.4947 0.6881 0.132 Uiso 0.55 1 calc GR . P E 1 H12B H 0.9655 0.4889 0.7301 0.132 Uiso 0.55 1 calc GR . P E 1 H12C H 1.0238 0.5298 0.7617 0.132 Uiso 0.55 1 calc GR . P E 1 C17 C 0.6844(3) 0.4003(4) 0.4701(4) 0.0749(10) Uani 1 1 d D . . . . H17A H 0.7125 0.4262 0.4533 0.090 Uiso 1 1 calc R . . . . H17B H 0.7024 0.3569 0.4871 0.090 Uiso 1 1 calc R . . . . C18 C 0.6332(3) 0.3881(4) 0.4124(4) 0.0749(10) Uani 1 1 d D . . . . H18A H 0.6435 0.3599 0.3783 0.112 Uiso 1 1 calc GR . . . . H18B H 0.6179 0.4307 0.3913 0.112 Uiso 1 1 calc GR . . . . H18C H 0.6039 0.3655 0.4291 0.112 Uiso 1 1 calc GR . . . . C9A C 0.3560(8) 0.1415(10) 0.4966(11) 0.097(3) Uani 0.5 1 d D . P C 2 H9A H 0.3299 0.1121 0.5092 0.117 Uiso 0.5 1 calc R . P C 2 C1C C 0.3774(9) 0.1974(10) 0.5367(13) 0.097(3) Uani 0.5 1 d D . P C 2 H1C H 0.3607 0.2079 0.5725 0.117 Uiso 0.5 1 calc R . P C 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.03622(15) 0.04466(18) 0.05461(18) 0.01185(13) 0.01606(11) 0.00257(12) Cl00 0.148(3) 0.149(3) 0.266(5) -0.122(4) 0.035(3) -0.041(3) O003 0.073(2) 0.079(3) 0.067(2) -0.019(2) 0.0124(17) 0.024(2) O004 0.039(2) 0.051(3) 0.058(3) 0.005(2) 0.018(2) 0.004(2) O005 0.041(2) 0.047(3) 0.058(3) 0.002(2) 0.011(2) 0.000(2) O006 0.066(2) 0.094(3) 0.092(3) -0.027(3) 0.020(2) 0.008(2) N2 0.037(3) 0.042(3) 0.051(3) 0.008(3) 0.014(2) -0.002(2) N1 0.040(3) 0.044(3) 0.069(4) 0.014(3) 0.018(3) -0.001(3) N009 0.036(3) 0.057(4) 0.055(4) 0.012(3) 0.011(3) -0.003(3) N3 0.040(3) 0.050(3) 0.049(3) 0.010(3) 0.019(2) 0.012(3) N00B 0.033(3) 0.049(3) 0.070(4) 0.004(3) 0.018(3) 0.001(3) N00C 0.038(3) 0.046(4) 0.069(4) 0.001(3) 0.020(3) 0.004(3) N00D 0.030(3) 0.058(4) 0.067(4) 0.000(3) 0.018(3) 0.004(3) N4 0.049(3) 0.058(4) 0.074(4) -0.003(3) 0.022(3) -0.007(3) C01V 0.083(6) 0.082(7) 0.085(6) -0.008(5) 0.039(5) -0.014(5) C1A 0.085(5) 0.094(6) 0.122(5) -0.034(5) 0.044(4) -0.023(5) C1B 0.085(5) 0.094(6) 0.122(5) -0.034(5) 0.044(4) -0.023(5) C9B 0.085(5) 0.094(6) 0.122(5) -0.034(5) 0.044(4) -0.023(5) C9 0.085(5) 0.094(6) 0.122(5) -0.034(5) 0.044(4) -0.023(5) C00F 0.027(3) 0.053(4) 0.049(4) -0.001(3) 0.003(3) 0.005(3) C00G 0.042(4) 0.042(4) 0.084(5) 0.001(4) 0.018(4) 0.008(3) C1 0.052(4) 0.049(4) 0.056(4) 0.014(3) 0.021(3) -0.010(3) C00I 0.062(4) 0.054(4) 0.063(5) 0.020(4) 0.034(4) 0.008(4) C00J 0.034(3) 0.059(5) 0.051(4) -0.005(3) 0.016(3) 0.012(3) C00K 0.028(3) 0.079(5) 0.052(4) -0.006(4) 0.013(3) -0.001(3) C2 0.039(3) 0.054(4) 0.046(4) 0.022(3) 0.015(3) 0.004(3) C00M 0.047(4) 0.046(4) 0.077(5) -0.013(4) 0.017(4) -0.002(3) C00N 0.041(4) 0.048(4) 0.066(5) 0.005(3) 0.026(3) 0.014(3) C00O 0.040(3) 0.048(4) 0.055(4) 0.010(3) 0.020(3) 0.008(3) C00P 0.039(3) 0.055(4) 0.061(4) 0.006(4) 0.017(3) 0.006(3) C00Q 0.059(4) 0.070(5) 0.052(4) 0.016(4) 0.028(4) 0.019(4) C00R 0.045(4) 0.056(5) 0.063(5) 0.007(4) 0.021(3) 0.013(3) C00S 0.041(4) 0.047(4) 0.057(4) 0.007(3) 0.022(3) -0.001(3) C00T 0.038(3) 0.057(4) 0.062(4) 0.008(4) 0.017(3) 0.002(3) C00U 0.039(4) 0.048(4) 0.082(5) -0.007(4) 0.026(4) -0.005(3) C00V 0.040(3) 0.036(4) 0.058(4) 0.010(3) 0.015(3) 0.000(3) C00W 0.036(3) 0.050(4) 0.063(4) -0.004(4) 0.021(3) 0.007(3) C00X 0.038(3) 0.058(5) 0.065(5) -0.002(4) 0.023(3) -0.004(3) C00Y 0.029(3) 0.065(5) 0.064(5) 0.015(4) 0.013(3) -0.002(3) C00Z 0.045(4) 0.057(5) 0.067(5) 0.011(4) 0.015(3) -0.004(4) C010 0.042(4) 0.041(4) 0.058(4) 0.009(3) 0.016(3) 0.002(3) C011 0.040(4) 0.043(4) 0.063(4) 0.003(3) 0.022(3) 0.003(3) C012 0.051(4) 0.058(5) 0.053(4) -0.001(4) 0.018(3) 0.002(4) C013 0.036(3) 0.056(5) 0.083(5) 0.011(4) 0.023(4) 0.012(3) C014 0.052(4) 0.055(5) 0.079(5) -0.004(4) 0.033(4) 0.005(4) C015 0.039(4) 0.060(5) 0.065(5) -0.006(4) 0.019(3) 0.016(3) C016 0.042(3) 0.048(4) 0.050(4) 0.005(3) 0.009(3) -0.002(3) C017 0.0458(17) 0.072(3) 0.109(3) 0.028(2) 0.0328(19) 0.0191(18) C018 0.048(4) 0.059(5) 0.057(4) 0.004(4) 0.015(3) 0.004(4) C019 0.036(3) 0.061(5) 0.062(4) -0.013(4) 0.015(3) -0.004(3) C01A 0.0458(17) 0.072(3) 0.109(3) 0.028(2) 0.0328(19) 0.0191(18) C01B 0.058(5) 0.059(5) 0.073(5) 0.020(4) 0.024(4) 0.011(4) C01C 0.039(3) 0.047(4) 0.065(5) 0.012(4) 0.018(3) 0.004(3) C01D 0.043(3) 0.040(4) 0.059(4) 0.009(3) 0.020(3) 0.005(3) C01E 0.0458(17) 0.072(3) 0.109(3) 0.028(2) 0.0328(19) 0.0191(18) C01F 0.039(4) 0.070(5) 0.065(5) 0.010(4) 0.022(3) 0.010(4) C01G 0.057(4) 0.045(4) 0.073(5) -0.005(4) 0.032(4) -0.003(3) C01H 0.053(4) 0.051(4) 0.076(5) 0.006(4) 0.030(4) 0.013(3) C01I 0.054(4) 0.065(5) 0.061(5) -0.001(4) 0.017(4) -0.009(4) C01J 0.047(4) 0.066(5) 0.052(4) 0.013(4) 0.018(3) 0.006(4) C01K 0.055(4) 0.065(5) 0.053(4) 0.004(4) 0.011(3) 0.018(4) C01L 0.036(3) 0.065(5) 0.052(4) 0.009(4) 0.012(3) -0.001(3) C01M 0.042(4) 0.078(5) 0.050(4) 0.016(4) 0.007(3) -0.007(4) C01N 0.050(4) 0.072(5) 0.078(5) 0.023(4) 0.025(4) -0.001(4) C01O 0.049(4) 0.067(5) 0.075(5) -0.006(4) 0.028(4) -0.002(4) C01P 0.050(4) 0.050(4) 0.078(5) 0.000(4) 0.033(4) 0.001(4) C13 0.073(2) 0.079(3) 0.067(2) -0.019(2) 0.0124(17) 0.024(2) C01R 0.061(4) 0.055(5) 0.061(5) -0.003(4) 0.027(4) 0.002(4) C01S 0.056(4) 0.055(5) 0.071(5) 0.019(4) 0.027(4) 0.013(4) C01U 0.050(4) 0.057(5) 0.087(6) 0.027(4) 0.019(4) 0.011(4) C01W 0.077(6) 0.075(6) 0.086(6) -0.038(5) 0.030(5) -0.013(5) C1AA 0.0458(17) 0.072(3) 0.109(3) 0.028(2) 0.0328(19) 0.0191(18) C01Y 0.086(6) 0.068(6) 0.099(7) 0.047(5) 0.032(5) 0.021(5) C01Z 0.064(3) 0.141(5) 0.092(4) -0.001(3) -0.004(3) -0.005(3) C021 0.071(6) 0.097(7) 0.082(6) 0.035(5) 0.037(5) 0.000(5) C022 0.064(3) 0.141(5) 0.092(4) -0.001(3) -0.004(3) -0.005(3) C023 0.065(4) 0.108(5) 0.084(4) -0.014(4) 0.010(3) -0.002(3) C024 0.091(7) 0.087(7) 0.101(7) 0.058(6) 0.032(6) 0.001(6) C025 0.064(3) 0.141(5) 0.092(4) -0.001(3) -0.004(3) -0.005(3) C026 0.131(9) 0.135(10) 0.129(9) -0.064(8) 0.088(8) -0.024(8) C027 0.171(13) 0.094(9) 0.122(10) -0.056(7) 0.057(9) -0.019(8) C028 0.066(2) 0.094(3) 0.092(3) -0.027(3) 0.020(2) 0.008(2) C19 0.085(5) 0.094(6) 0.122(5) -0.034(5) 0.044(4) -0.023(5) C02B 0.119(9) 0.191(14) 0.108(9) -0.091(9) -0.015(7) -0.001(9) C02C 0.066(2) 0.094(3) 0.092(3) -0.027(3) 0.020(2) 0.008(2) C20 0.085(5) 0.094(6) 0.122(5) -0.034(5) 0.044(4) -0.023(5) C02F 0.064(3) 0.141(5) 0.092(4) -0.001(3) -0.004(3) -0.005(3) C3 0.0458(17) 0.072(3) 0.109(3) 0.028(2) 0.0328(19) 0.0191(18) C4 0.065(4) 0.108(5) 0.084(4) -0.014(4) 0.010(3) -0.002(3) C0 0.0458(17) 0.072(3) 0.109(3) 0.028(2) 0.0328(19) 0.0191(18) C02K 0.066(2) 0.094(3) 0.092(3) -0.027(3) 0.020(2) 0.008(2) C0AA 0.0458(17) 0.072(3) 0.109(3) 0.028(2) 0.0328(19) 0.0191(18) C10 0.065(4) 0.108(5) 0.084(4) -0.014(4) 0.010(3) -0.002(3) C4B 0.065(4) 0.108(5) 0.084(4) -0.014(4) 0.010(3) -0.002(3) C5 0.0458(17) 0.072(3) 0.109(3) 0.028(2) 0.0328(19) 0.0191(18) C6 0.0458(17) 0.072(3) 0.109(3) 0.028(2) 0.0328(19) 0.0191(18) C7 0.0458(17) 0.072(3) 0.109(3) 0.028(2) 0.0328(19) 0.0191(18) C8 0.0458(17) 0.072(3) 0.109(3) 0.028(2) 0.0328(19) 0.0191(18) C11 0.065(4) 0.108(5) 0.084(4) -0.014(4) 0.010(3) -0.002(3) C4A 0.065(4) 0.108(5) 0.084(4) -0.014(4) 0.010(3) -0.002(3) C12 0.065(4) 0.108(5) 0.084(4) -0.014(4) 0.010(3) -0.002(3) C17 0.073(2) 0.079(3) 0.067(2) -0.019(2) 0.0124(17) 0.024(2) C18 0.073(2) 0.079(3) 0.067(2) -0.019(2) 0.0124(17) 0.024(2) C9A 0.085(5) 0.094(6) 0.122(5) -0.034(5) 0.044(4) -0.023(5) C1C 0.085(5) 0.094(6) 0.122(5) -0.034(5) 0.044(4) -0.023(5) 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 N1 170.8(2) 3_666 . ? N2 Ir1 N3 90.30(19) 3_666 . ? N2 Ir1 N4 97.2(2) 3_666 . ? N1 Ir1 N3 96.4(2) . . ? N1 Ir1 N4 89.2(2) . . ? N3 Ir1 N4 87.8(2) . . ? C1 Ir1 N2 93.0(2) . 3_666 ? C1 Ir1 N1 80.2(2) . . ? C1 Ir1 N3 176.6(2) . . ? C1 Ir1 N4 92.6(3) . . ? C1 Ir1 C2 87.4(3) . 3_666 ? C2 Ir1 N2 80.4(2) 3_666 3_666 ? C2 Ir1 N1 93.1(2) 3_666 . ? C2 Ir1 N3 92.3(2) 3_666 . ? C2 Ir1 N4 177.6(2) 3_666 . ? C00J O003 C13 114.0(5) . . ? C00V O004 C01F 114.2(5) . . ? C010 O005 C00G 112.5(5) . . ? C015 O006 C028 114.2(5) . . ? N009 N2 Ir1 132.1(5) . 3_666 ? N009 N2 C01C 111.8(5) . . ? C01C N2 Ir1 115.8(4) . 3_666 ? N00D N1 Ir1 132.2(4) . . ? N00D N1 C01S 112.3(5) . . ? C01S N1 Ir1 115.5(4) . . ? N2 N009 N00B 104.7(5) . . ? C00T N3 Ir1 121.0(4) . . ? C01J N3 Ir1 123.1(4) . . ? C01J N3 C00T 116.0(6) . . ? N009 N00B C00Y 118.9(5) . . ? C01P N00B N009 111.8(5) . . ? C01P N00B C00Y 128.8(6) . . ? N00D N00C C00M 120.5(6) . . ? C01U N00C N00D 113.3(5) . . ? C01U N00C C00M 125.9(6) . . ? N1 N00D N00C 104.1(5) . . ? C01V N4 Ir1 120.7(4) . . ? C01V N4 C9 120.0 . . ? C9 N4 Ir1 118.8(3) . . ? C1C N4 Ir1 126.7(10) . . ? C1C N4 C01V 112.6(11) . . ? N4 C01V H01V 120.0 . . ? N4 C01V H01A 119.1 . . ? N4 C01V C19 121.7(12) . . ? C1A C01V N4 120.0 . . ? C1A C01V H01V 120.0 . . ? C19 C01V H01A 119.1 . . ? C01V C1A H1A 120.0 . . ? C1B C1A C01V 120.0 . . ? C1B C1A H1A 120.0 . . ? C1A C1B H1B 120.0 . . ? C1A C1B C9B 120.0 . . ? C9B C1B H1B 120.0 . . ? C1B C9B H9B 120.0 . . ? C9 C9B C1B 120.0 . . ? C9 C9B H9B 120.0 . . ? N4 C9 H9 120.0 . . ? C9B C9 N4 120.0 . . ? C9B C9 H9 120.0 . . ? C00J C00F C00X 120.1(6) . . ? C00K C00F C00J 118.1(6) . . ? C00K C00F C00X 121.6(6) . . ? O005 C00G H00A 109.9 . . ? O005 C00G H00B 109.9 . . ? O005 C00G C00M 108.9(6) . . ? H00A C00G H00B 108.3 . . ? C00M C00G H00A 109.9 . . ? C00M C00G H00B 109.9 . . ? C01B C1 Ir1 114.7(5) . . ? C01N C1 Ir1 129.9(6) . . ? C01N C1 C01B 115.4(6) . . ? C00Q C00I H00I 119.9 . . ? C00Q C00I C00T 120.3(7) . . ? C00T C00I H00I 119.9 . . ? O003 C00J C00F 119.2(6) . . ? O003 C00J C00W 119.5(6) . . ? C00W C00J C00F 121.2(6) . . ? C00F C00K H00K 118.8 . . ? C00F C00K C019 122.5(7) . . ? C019 C00K H00K 118.8 . . ? C016 C2 Ir1 115.1(5) . 3_666 ? C01L C2 Ir1 129.6(5) . 3_666 ? C01L C2 C016 115.2(6) . . ? N00C C00M C00G 112.4(6) . . ? N00C C00M H00C 109.1 . . ? N00C C00M H00D 109.1 . . ? C00G C00M H00C 109.1 . . ? C00G C00M H00D 109.1 . . ? H00C C00M H00D 107.9 . . ? C015 C00N C00R 120.3(6) . . ? C01E C00N C00R 122.7(6) . . ? C01E C00N C015 116.5(6) . . ? C00P C00O C00R 118.8(5) . . ? C00P C00O C00V 118.8(6) . . ? C00V C00O C00R 122.2(6) . . ? C00O C00P H00P 118.3 . . ? C018 C00P C00O 123.4(6) . . ? C018 C00P H00P 118.3 . . ? C00I C00Q H00Q 120.7 . . ? C00I C00Q C01K 118.7(7) . . ? C01K C00Q H00Q 120.7 . . ? C00N C00R C00O 110.6(5) . . ? C00N C00R H00E 109.5 . . ? C00N C00R H00F 109.5 . . ? C00O C00R H00E 109.5 . . ? C00O C00R H00F 109.5 . . ? H00E C00R H00F 108.1 . . ? C010 C00S C00X 121.7(6) . . ? C010 C00S C012 118.6(6) . . ? C012 C00S C00X 119.7(6) . . ? N3 C00T C00I 122.3(6) . . ? N3 C00T H00T 118.8 . . ? C00I C00T H00T 118.8 . . ? C00W C00U H00U 118.0 . . ? C00W C00U C019 124.0(7) . . ? C019 C00U H00U 118.0 . . ? O004 C00V C00O 121.1(6) . . ? O004 C00V C01D 119.2(5) . . ? C01D C00V C00O 119.5(6) . . ? C00J C00W C01H 119.0(6) . . ? C00U C00W C00J 118.2(6) . . ? C00U C00W C01H 122.5(7) . . ? C00F C00X H00G 109.5 . . ? C00F C00X H00H 109.5 . . ? C00S C00X C00F 110.8(5) . . ? C00S C00X H00G 109.5 . . ? C00S C00X H00H 109.5 . . ? H00G C00X H00H 108.1 . . ? N00B C00Y H00J 109.0 . . ? N00B C00Y H00L 109.0 . . ? N00B C00Y C01F 112.8(5) . . ? H00J C00Y H00L 107.8 . . ? C01F C00Y H00J 109.0 . . ? C01F C00Y H00L 109.0 . . ? C012 C00Z C013 117.2(7) . . ? C012 C00Z C01Z 121.1(8) . . ? C013 C00Z C01Z 121.7(7) . . ? O005 C010 C00S 118.3(5) . . ? O005 C010 C011 120.7(6) . . ? C011 C010 C00S 121.0(6) . . ? C010 C011 C013 117.6(6) . . ? C010 C011 C014 122.1(6) . . ? C013 C011 C014 120.3(6) . . ? C00S C012 H012 119.0 . . ? C00Z C012 C00S 122.0(7) . . ? C00Z C012 H012 119.0 . . ? C00Z C013 C011 122.9(6) . . ? C00Z C013 H013 118.6 . . ? C011 C013 H013 118.6 . . ? C011 C014 H01B 109.7 . . ? C011 C014 H01C 109.7 . . ? C011 C014 C01G 109.7(6) . . ? H01B C014 H01C 108.2 . . ? C01G C014 H01B 109.7 . . ? C01G C014 H01C 109.7 . . ? O006 C015 C00N 118.5(7) . . ? C01G C015 O006 120.1(7) . . ? C01G C015 C00N 121.3(6) . . ? C2 C016 C01C 112.4(6) . . ? C01O C016 C2 122.1(6) . . ? C01O C016 C01C 125.5(6) . . ? C01A C017 H017 119.8 . . ? C01G C017 H017 119.8 . . ? C01G C017 C01A 120.3(7) . . ? C00P C018 C01R 116.4(6) . . ? C00P C018 C023 120.7(6) . . ? C01R C018 C023 122.8(7) . . ? C00K C019 C01W 120.1(7) . . ? C00U C019 C00K 115.9(6) . . ? C00U C019 C01W 123.8(7) . . ? C017 C01A C1AA 115.5(8) . . ? C017 C01A C7 123.5(8) . . ? C01E C01A C017 118.8(7) . . ? C01E C01A C1AA 125.4(8) . . ? C01E C01A C7 117.1(8) . . ? C01S C01B C1 113.2(6) . . ? C01Y C01B C1 121.0(7) . . ? C01Y C01B C01S 125.8(7) . . ? N2 C01C C016 116.3(6) . . ? N2 C01C C01P 106.3(6) . . ? C01P C01C C016 137.4(7) . . ? C00V C01D C01H 122.1(6) . . ? C01R C01D C00V 118.8(6) . . ? C01R C01D C01H 119.0(6) . . ? C00N C01E H01E 118.5 . . ? C01A C01E C00N 123.1(7) . . ? C01A C01E H01E 118.5 . . ? O004 C01F C00Y 114.1(5) . . ? O004 C01F H01D 108.7 . . ? O004 C01F H01F 108.7 . . ? C00Y C01F H01D 108.7 . . ? C00Y C01F H01F 108.7 . . ? H01D C01F H01F 107.6 . . ? C015 C01G C014 120.4(7) . . ? C015 C01G C017 119.6(7) . . ? C017 C01G C014 119.8(7) . . ? C00W C01H C01D 110.7(6) . . ? C00W C01H H01G 109.5 . . ? C00W C01H H01H 109.5 . . ? C01D C01H H01G 109.5 . . ? C01D C01H H01H 109.5 . . ? H01G C01H H01H 108.1 . . ? C01M C01I H01I 121.0 . . ? C01M C01I C01O 117.9(7) . . ? C01O C01I H01I 121.0 . . ? N3 C01J H01J 118.1 . . ? N3 C01J C01K 123.8(6) . . ? C01K C01J H01J 118.1 . . ? C00Q C01K H01K 120.5 . . ? C01J C01K C00Q 118.9(7) . . ? C01J C01K H01K 120.5 . . ? C2 C01L H01L 119.0 . . ? C01M C01L C2 122.0(7) . . ? C01M C01L H01L 119.0 . . ? C01I C01M H01M 119.2 . . ? C01L C01M C01I 121.7(7) . . ? C01L C01M H01M 119.2 . . ? C1 C01N H01N 119.1 . . ? C021 C01N C1 121.7(7) . . ? C021 C01N H01N 119.1 . . ? C016 C01O C01I 121.1(7) . . ? C016 C01O H01O 119.5 . . ? C01I C01O H01O 119.5 . . ? N00B C01P C01C 105.3(6) . . ? N00B C01P H01P 127.4 . . ? C01C C01P H01P 127.4 . . ? O003 C13 H13A 111.2 . . ? O003 C13 H13B 111.2 . . ? O003 C13 C17 102.6(6) . . ? H13A C13 H13B 109.2 . . ? C17 C13 H13A 111.2 . . ? C17 C13 H13B 111.2 . . ? C018 C01R H01R 118.6 . . ? C01D C01R C018 122.8(7) . . ? C01D C01R H01R 118.6 . . ? N1 C01S C01B 116.3(6) . . ? N1 C01S C01U 104.8(6) . . ? C01U C01S C01B 138.7(7) . . ? N00C C01U C01S 105.6(6) . . ? N00C C01U H01U 127.2 . . ? C01S C01U H01U 127.2 . . ? C019 C01W C026 110.7(7) . . ? C027 C01W C019 113.0(8) . . ? C027 C01W C026 106.6(9) . . ? C027 C01W C02B 107.3(9) . . ? C02B C01W C019 109.7(7) . . ? C02B C01W C026 109.3(9) . . ? C3 C1AA C01A 101.9(11) . . ? C3 C1AA C0 108.3(11) . . ? C0 C1AA C01A 114.6(11) . . ? C0AA C1AA C01A 109.6(12) . . ? C0AA C1AA C3 110.7(11) . . ? C0AA C1AA C0 111.4(11) . . ? C01B C01Y H01Y 119.5 . . ? C024 C01Y C01B 121.0(8) . . ? C024 C01Y H01Y 119.5 . . ? C00Z C01Z C025 113.8(9) . . ? C00Z C01Z C02F 111.0(8) . . ? C022 C01Z C00Z 106.9(8) . . ? C022 C01Z C025 108.1(9) . . ? C022 C01Z C02F 109.3(9) . . ? C025 C01Z C02F 107.7(9) . . ? C01N C021 H021 119.3 . . ? C01N C021 C024 121.4(8) . . ? C024 C021 H021 119.3 . . ? C01Z C022 H02A 109.5 . . ? C01Z C022 H02B 109.5 . . ? C01Z C022 H02C 109.5 . . ? H02A C022 H02B 109.5 . . ? H02A C022 H02C 109.5 . . ? H02B C022 H02C 109.5 . . ? C018 C023 C4 112.0(11) . . ? C018 C023 C10 109.6(10) . . ? C018 C023 C4B 109.8(10) . . ? C018 C023 C11 108.6(9) . . ? C018 C023 C4A 114.4(9) . . ? C018 C023 C12 109.4(10) . . ? C10 C023 C4 109.8(12) . . ? C10 C023 C4B 111.0(13) . . ? C4B C023 C4 104.5(13) . . ? C4A C023 C11 104.1(11) . . ? C4A C023 C12 113.7(11) . . ? C12 C023 C11 106.1(10) . . ? C01Y C024 C021 119.4(8) . . ? C01Y C024 H024 120.3 . . ? C021 C024 H024 120.3 . . ? C01Z C025 H02D 109.5 . . ? C01Z C025 H02E 109.5 . . ? C01Z C025 H02F 109.5 . . ? H02D C025 H02E 109.5 . . ? H02D C025 H02F 109.5 . . ? H02E C025 H02F 109.5 . . ? C01W C026 H02G 109.5 . . ? C01W C026 H02H 109.5 . . ? C01W C026 H02I 109.5 . . ? H02G C026 H02H 109.5 . . ? H02G C026 H02I 109.5 . . ? H02H C026 H02I 109.5 . . ? C01W C027 H02J 109.5 . . ? C01W C027 H02K 109.5 . . ? C01W C027 H02L 109.5 . . ? H02J C027 H02K 109.5 . . ? H02J C027 H02L 109.5 . . ? H02K C027 H02L 109.5 . . ? O006 C028 H02M 109.9 . . ? O006 C028 H02N 109.9 . . ? H02M C028 H02N 108.3 . . ? C02C C028 O006 108.8(7) . . ? C02C C028 H02M 109.9 . . ? C02C C028 H02N 109.9 . . ? C01V C19 H19 119.1 . . ? C20 C19 C01V 121.9(18) . . ? C20 C19 H19 119.1 . . ? C01W C02B H02O 109.5 . . ? C01W C02B H02P 109.5 . . ? C01W C02B H02Q 109.5 . . ? H02O C02B H02P 109.5 . . ? H02O C02B H02Q 109.5 . . ? H02P C02B H02Q 109.5 . . ? C028 C02C H02R 111.0 . . ? C028 C02C H02S 111.0 . . ? C028 C02C C02K 103.8(7) . . ? H02R C02C H02S 109.0 . . ? C02K C02C H02R 111.0 . . ? C02K C02C H02S 111.0 . . ? C19 C20 H20 121.2 . . ? C19 C20 C9A 117.6(19) . . ? C9A C20 H20 121.2 . . ? C01Z C02F H02T 109.5 . . ? C01Z C02F H02U 109.5 . . ? C01Z C02F H02V 109.5 . . ? H02T C02F H02U 109.5 . . ? H02T C02F H02V 109.5 . . ? H02U C02F H02V 109.5 . . ? C1AA C3 H3A 109.5 . . ? C1AA C3 H3B 109.5 . . ? C1AA C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C023 C4 H4A 109.5 . . ? C023 C4 H4B 109.5 . . ? C023 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C1AA C0 H0A 109.5 . . ? C1AA C0 H0B 109.5 . . ? C1AA C0 H0C 109.5 . . ? H0A C0 H0B 109.5 . . ? H0A C0 H0C 109.5 . . ? H0B C0 H0C 109.5 . . ? C02C C02K H02W 109.5 . . ? C02C C02K H02X 109.5 . . ? C02C C02K H02Y 109.5 . . ? H02W C02K H02X 109.5 . . ? H02W C02K H02Y 109.5 . . ? H02X C02K H02Y 109.5 . . ? C1AA C0AA H0AA 109.5 . . ? C1AA C0AA H0AB 109.5 . . ? C1AA C0AA H0AC 109.5 . . ? H0AA C0AA H0AB 109.5 . . ? H0AA C0AA H0AC 109.5 . . ? H0AB C0AA H0AC 109.5 . . ? C023 C10 H10A 109.5 . . ? C023 C10 H10B 109.5 . . ? C023 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C023 C4B H4BA 109.5 . . ? C023 C4B H4BB 109.5 . . ? C023 C4B H4BC 109.5 . . ? H4BA C4B H4BB 109.5 . . ? H4BA C4B H4BC 109.5 . . ? H4BB C4B H4BC 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C5 H5A 109.5 . . ? C7 C5 H5B 109.5 . . ? C7 C5 H5C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C7 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? C7 C6 H6C 109.5 . . ? C5 C7 C01A 109.0(9) . . ? C6 C7 C01A 113.2(9) . . ? C6 C7 C5 107.0(10) . . ? C6 C7 C8 113.2(10) . . ? C8 C7 C01A 107.1(10) . . ? C8 C7 C5 107.0(9) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C023 C11 H11A 109.5 . . ? C023 C11 H11B 109.5 . . ? C023 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C023 C4A H4AA 109.5 . . ? C023 C4A H4AB 109.5 . . ? C023 C4A H4AC 109.5 . . ? H4AA C4A H4AB 109.5 . . ? H4AA C4A H4AC 109.5 . . ? H4AB C4A H4AC 109.5 . . ? C023 C12 H12A 109.5 . . ? C023 C12 H12B 109.5 . . ? C023 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C13 C17 H17A 108.7 . . ? C13 C17 H17B 108.7 . . ? H17A C17 H17B 107.6 . . ? C18 C17 C13 114.2(6) . . ? C18 C17 H17A 108.7 . . ? C18 C17 H17B 108.7 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C9A H9A 120.5 . . ? C20 C9A C1C 118.9(18) . . ? C1C C9A H9A 120.5 . . ? N4 C1C C9A 126.1(17) . . ? N4 C1C H1C 117.0 . . ? C9A C1C H1C 117.0 . . ? 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 2.033(5) 3_666 ? Ir1 N1 2.035(5) . ? Ir1 N3 2.124(5) . ? Ir1 N4 2.150(5) . ? Ir1 C1 2.009(6) . ? Ir1 C2 2.032(7) 3_666 ? O003 C00J 1.370(8) . ? O003 C13 1.424(9) . ? O004 C00V 1.369(8) . ? O004 C01F 1.432(8) . ? O005 C00G 1.440(8) . ? O005 C010 1.382(8) . ? O006 C015 1.390(8) . ? O006 C028 1.514(10) . ? N2 Ir1 2.033(5) 3_666 ? N2 N009 1.308(7) . ? N2 C01C 1.357(8) . ? N1 N00D 1.314(7) . ? N1 C01S 1.356(8) . ? N009 N00B 1.354(7) . ? N3 C00T 1.372(8) . ? N3 C01J 1.357(8) . ? N00B C00Y 1.466(7) . ? N00B C01P 1.341(9) . ? N00C N00D 1.336(7) . ? N00C C00M 1.480(8) . ? N00C C01U 1.314(9) . ? N4 C01V 1.3900 . ? N4 C9 1.3900 . ? N4 C1C 1.337(14) . ? C01V H01V 0.9500 . ? C01V H01A 0.9500 . ? C01V C1A 1.3900 . ? C01V C19 1.423(15) . ? C1A H1A 0.9500 . ? C1A C1B 1.3900 . ? C1B H1B 0.9500 . ? C1B C9B 1.3900 . ? C9B H9B 0.9500 . ? C9B C9 1.3900 . ? C9 H9 0.9500 . ? C00F C00J 1.404(9) . ? C00F C00K 1.380(9) . ? C00F C00X 1.525(9) . ? C00G H00A 0.9900 . ? C00G H00B 0.9900 . ? C00G C00M 1.506(9) . ? C1 C01B 1.443(10) . ? C1 C01N 1.401(9) . ? C00I H00I 0.9500 . ? C00I C00Q 1.355(9) . ? C00I C00T 1.375(9) . ? C00J C00W 1.393(9) . ? C00K H00K 0.9500 . ? C00K C019 1.412(10) . ? C2 Ir1 2.032(7) 3_666 ? C2 C016 1.430(9) . ? C2 C01L 1.385(9) . ? C00M H00C 0.9900 . ? C00M H00D 0.9900 . ? C00N C00R 1.506(9) . ? C00N C015 1.427(9) . ? C00N C01E 1.389(9) . ? C00O C00P 1.380(9) . ? C00O C00R 1.522(9) . ? C00O C00V 1.401(8) . ? C00P H00P 0.9500 . ? C00P C018 1.376(9) . ? C00Q H00Q 0.9500 . ? C00Q C01K 1.393(10) . ? C00R H00E 0.9900 . ? C00R H00F 0.9900 . ? C00S C00X 1.504(8) . ? C00S C010 1.394(9) . ? C00S C012 1.397(9) . ? C00T H00T 0.9500 . ? C00U H00U 0.9500 . ? C00U C00W 1.363(9) . ? C00U C019 1.393(10) . ? C00V C01D 1.397(9) . ? C00W C01H 1.500(9) . ? C00X H00G 0.9900 . ? C00X H00H 0.9900 . ? C00Y H00J 0.9900 . ? C00Y H00L 0.9900 . ? C00Y C01F 1.494(9) . ? C00Z C012 1.385(9) . ? C00Z C013 1.390(10) . ? C00Z C01Z 1.517(11) . ? C010 C011 1.391(9) . ? C011 C013 1.397(10) . ? C011 C014 1.522(9) . ? C012 H012 0.9500 . ? C013 H013 0.9500 . ? C014 H01B 0.9900 . ? C014 H01C 0.9900 . ? C014 C01G 1.553(9) . ? C015 C01G 1.364(10) . ? C016 C01C 1.476(9) . ? C016 C01O 1.363(10) . ? C017 H017 0.9500 . ? C017 C01A 1.405(10) . ? C017 C01G 1.389(9) . ? C018 C01R 1.391(9) . ? C018 C023 1.512(11) . ? C019 C01W 1.525(10) . ? C01A C01E 1.358(10) . ? C01A C1AA 1.552(15) . ? C01A C7 1.570(13) . ? C01B C01S 1.433(10) . ? C01B C01Y 1.371(10) . ? C01C C01P 1.372(9) . ? C01D C01H 1.509(8) . ? C01D C01R 1.386(9) . ? C01E H01E 0.9500 . ? C01F H01D 0.9900 . ? C01F H01F 0.9900 . ? C01H H01G 0.9900 . ? C01H H01H 0.9900 . ? C01I H01I 0.9500 . ? C01I C01M 1.378(10) . ? C01I C01O 1.379(9) . ? C01J H01J 0.9500 . ? C01J C01K 1.363(9) . ? C01K H01K 0.9500 . ? C01L H01L 0.9500 . ? C01L C01M 1.377(10) . ? C01M H01M 0.9500 . ? C01N H01N 0.9500 . ? C01N C021 1.364(10) . ? C01O H01O 0.9500 . ? C01P H01P 0.9500 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C17 1.522(10) . ? C01R H01R 0.9500 . ? C01S C01U 1.388(10) . ? C01U H01U 0.9500 . ? C01W C026 1.525(11) . ? C01W C027 1.485(13) . ? C01W C02B 1.509(13) . ? C1AA C3 1.534(14) . ? C1AA C0 1.546(13) . ? C1AA C0AA 1.532(13) . ? C01Y H01Y 0.9500 . ? C01Y C024 1.359(12) . ? C01Z C022 1.502(14) . ? C01Z C025 1.520(13) . ? C01Z C02F 1.539(14) . ? C021 H021 0.9500 . ? C021 C024 1.373(12) . ? C022 H02A 0.9800 . ? C022 H02B 0.9800 . ? C022 H02C 0.9800 . ? C023 C4 1.550(14) . ? C023 C10 1.544(14) . ? C023 C4B 1.547(13) . ? C023 C11 1.584(12) . ? C023 C4A 1.532(12) . ? C023 C12 1.546(13) . ? C024 H024 0.9500 . ? C025 H02D 0.9800 . ? C025 H02E 0.9800 . ? C025 H02F 0.9800 . ? C026 H02G 0.9800 . ? C026 H02H 0.9800 . ? C026 H02I 0.9800 . ? C027 H02J 0.9800 . ? C027 H02K 0.9800 . ? C027 H02L 0.9800 . ? C028 H02M 0.9900 . ? C028 H02N 0.9900 . ? C028 C02C 1.494(8) . ? C19 H19 0.9500 . ? C19 C20 1.31(2) . ? C02B H02O 0.9800 . ? C02B H02P 0.9800 . ? C02B H02Q 0.9800 . ? C02C H02R 0.9900 . ? C02C H02S 0.9900 . ? C02C C02K 1.554(10) . ? C20 H20 0.9500 . ? C20 C9A 1.373(16) . ? C02F H02T 0.9800 . ? C02F H02U 0.9800 . ? C02F H02V 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C0 H0A 0.9800 . ? C0 H0B 0.9800 . ? C0 H0C 0.9800 . ? C02K H02W 0.9800 . ? C02K H02X 0.9800 . ? C02K H02Y 0.9800 . ? C0AA H0AA 0.9800 . ? C0AA H0AB 0.9800 . ? C0AA H0AC 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C4B H4BA 0.9800 . ? C4B H4BB 0.9800 . ? C4B H4BC 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C5 C7 1.564(12) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C6 C7 1.511(12) . ? C7 C8 1.562(12) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C4A H4AA 0.9800 . ? C4A H4AB 0.9800 . ? C4A H4AC 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.465(7) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C9A H9A 0.9500 . ? C9A C1C 1.396(16) . ? C1C H1C 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ir1 N2 N009 N00B -174.7(4) 3_666 . . . ? Ir1 N2 C01C C016 -3.5(7) 3_666 . . . ? Ir1 N2 C01C C01P 176.4(4) 3_666 . . . ? Ir1 N1 N00D N00C -179.1(5) . . . . ? Ir1 N1 C01S C01B 2.4(9) . . . . ? Ir1 N1 C01S C01U 179.2(5) . . . . ? Ir1 N3 C00T C00I 177.7(5) . . . . ? Ir1 N3 C01J C01K -177.5(5) . . . . ? Ir1 N4 C01V C1A -171.7(5) . . . . ? Ir1 N4 C01V C19 168.2(14) . . . . ? Ir1 N4 C9 C9B 171.8(5) . . . . ? Ir1 N4 C1C C9A -167.9(17) . . . . ? Ir1 C1 C01B C01S 0.1(9) . . . . ? Ir1 C1 C01B C01Y 179.5(7) . . . . ? Ir1 C1 C01N C021 -178.8(7) . . . . ? Ir1 C2 C016 C01C -0.7(7) 3_666 . . . ? Ir1 C2 C016 C01O -178.8(5) 3_666 . . . ? Ir1 C2 C01L C01M 177.9(5) 3_666 . . . ? O003 C00J C00W C00U -178.2(6) . . . . ? O003 C00J C00W C01H -4.2(9) . . . . ? O003 C13 C17 C18 -175.2(8) . . . . ? O004 C00V C01D C01H 4.2(9) . . . . ? O004 C00V C01D C01R -179.0(6) . . . . ? O005 C00G C00M N00C -87.8(7) . . . . ? O005 C010 C011 C013 -173.3(6) . . . . ? O005 C010 C011 C014 8.2(10) . . . . ? O006 C015 C01G C014 -7.7(10) . . . . ? O006 C015 C01G C017 177.7(7) . . . . ? O006 C028 C02C C02K 177.4(6) . . . . ? N2 N009 N00B C00Y 174.1(5) . . . . ? N2 N009 N00B C01P 1.2(7) . . . . ? N2 C01C C01P N00B -1.9(7) . . . . ? N1 C01S C01U N00C 0.1(9) . . . . ? N009 N2 C01C C016 -177.1(5) . . . . ? N009 N2 C01C C01P 2.8(7) . . . . ? N009 N00B C00Y C01F 146.4(6) . . . . ? N009 N00B C01P C01C 0.4(8) . . . . ? N3 C01J C01K C00Q -1.1(11) . . . . ? N00B C00Y C01F O004 -68.8(8) . . . . ? N00D N1 C01S C01B -176.7(7) . . . . ? N00D N1 C01S C01U 0.1(9) . . . . ? N00D N00C C00M C00G 125.7(7) . . . . ? N00D N00C C01U C01S -0.2(9) . . . . ? N4 C01V C1A C1B 0.0 . . . . ? N4 C01V C19 C20 9(3) . . . . ? C01V N4 C9 C9B 0.0 . . . . ? C01V N4 C1C C9A 10(3) . . . . ? C01V C1A C1B C9B 0.0 . . . . ? C01V C19 C20 C9A -7(4) . . . . ? C1A C1B C9B C9 0.0 . . . . ? C1B C9B C9 N4 0.0 . . . . ? C9 N4 C01V C1A 0.0 . . . . ? C00F C00J C00W C00U -1.6(9) . . . . ? C00F C00J C00W C01H 172.4(6) . . . . ? C00F C00K C019 C00U -2.3(9) . . . . ? C00F C00K C019 C01W -178.2(6) . . . . ? C00G O005 C010 C00S -107.5(6) . . . . ? C00G O005 C010 C011 73.7(7) . . . . ? C1 C01B C01S N1 -1.7(11) . . . . ? C1 C01B C01S C01U -177.0(10) . . . . ? C1 C01B C01Y C024 -0.8(16) . . . . ? C1 C01N C021 C024 -0.4(15) . . . . ? C00I C00Q C01K C01J 0.6(11) . . . . ? C00J O003 C13 C17 170.5(6) . . . . ? C00J C00F C00K C019 0.6(9) . . . . ? C00J C00F C00X C00S 70.9(8) . . . . ? C00J C00W C01H C01D -75.2(8) . . . . ? C00K C00F C00J O003 178.1(5) . . . . ? C00K C00F C00J C00W 1.5(9) . . . . ? C00K C00F C00X C00S -103.6(7) . . . . ? C00K C019 C01W C026 -52.9(11) . . . . ? C00K C019 C01W C027 -172.5(8) . . . . ? C00K C019 C01W C02B 67.8(10) . . . . ? C2 C016 C01C N2 2.7(8) . . . . ? C2 C016 C01C C01P -177.1(8) . . . . ? C2 C016 C01O C01I 1.2(11) . . . . ? C2 C01L C01M C01I -0.2(11) . . . . ? C00M N00C N00D N1 173.9(6) . . . . ? C00M N00C C01U C01S -173.5(7) . . . . ? C00N C015 C01G C014 168.5(6) . . . . ? C00N C015 C01G C017 -6.0(11) . . . . ? C00O C00P C018 C01R 2.9(10) . . . . ? C00O C00P C018 C023 179.4(7) . . . . ? C00O C00V C01D C01H -170.5(6) . . . . ? C00O C00V C01D C01R 6.4(9) . . . . ? C00P C00O C00R C00N 60.4(8) . . . . ? C00P C00O C00V O004 179.5(6) . . . . ? C00P C00O C00V C01D -6.0(9) . . . . ? C00P C018 C01R C01D -2.4(11) . . . . ? C00P C018 C023 C4 -33.4(13) . . . . ? C00P C018 C023 C10 88.7(12) . . . . ? C00P C018 C023 C4B -149.1(11) . . . . ? C00P C018 C023 C11 60.2(11) . . . . ? C00P C018 C023 C4A 175.9(10) . . . . ? C00P C018 C023 C12 -55.2(11) . . . . ? C00Q C00I C00T N3 0.9(11) . . . . ? C00R C00N C015 O006 10.8(10) . . . . ? C00R C00N C015 C01G -165.5(7) . . . . ? C00R C00N C01E C01A 169.4(8) . . . . ? C00R C00O C00P C018 -174.0(6) . . . . ? C00R C00O C00V O004 -5.4(9) . . . . ? C00R C00O C00V C01D 169.1(6) . . . . ? C00S C010 C011 C013 7.9(10) . . . . ? C00S C010 C011 C014 -170.6(6) . . . . ? C00T N3 C01J C01K 1.5(10) . . . . ? C00T C00I C00Q C01K -0.5(11) . . . . ? C00U C00W C01H C01D 98.6(8) . . . . ? C00U C019 C01W C026 131.6(9) . . . . ? C00U C019 C01W C027 12.0(12) . . . . ? C00U C019 C01W C02B -107.7(10) . . . . ? C00V O004 C01F C00Y -82.1(7) . . . . ? C00V C00O C00P C018 1.3(10) . . . . ? C00V C00O C00R C00N -114.7(7) . . . . ? C00V C01D C01H C00W 123.8(7) . . . . ? C00V C01D C01R C018 -2.1(10) . . . . ? C00W C00U C019 C00K 2.2(10) . . . . ? C00W C00U C019 C01W 177.9(7) . . . . ? C00X C00F C00J O003 3.4(9) . . . . ? C00X C00F C00J C00W -173.2(6) . . . . ? C00X C00F C00K C019 175.2(6) . . . . ? C00X C00S C010 O005 -9.2(9) . . . . ? C00X C00S C010 C011 169.6(6) . . . . ? C00X C00S C012 C00Z -177.0(6) . . . . ? C00Y N00B C01P C01C -171.5(6) . . . . ? C010 O005 C00G C00M 166.5(5) . . . . ? C010 C00S C00X C00F -112.3(7) . . . . ? C010 C00S C012 C00Z 0.1(10) . . . . ? C010 C011 C013 C00Z -1.4(11) . . . . ? C010 C011 C014 C01G 121.2(7) . . . . ? C011 C014 C01G C015 -84.0(9) . . . . ? C011 C014 C01G C017 90.6(8) . . . . ? C012 C00S C00X C00F 64.7(8) . . . . ? C012 C00S C010 O005 173.8(6) . . . . ? C012 C00S C010 C011 -7.4(9) . . . . ? C012 C00Z C013 C011 -5.5(11) . . . . ? C012 C00Z C01Z C022 80.3(11) . . . . ? C012 C00Z C01Z C025 -160.5(9) . . . . ? C012 C00Z C01Z C02F -38.8(12) . . . . ? C013 C00Z C012 C00S 6.1(11) . . . . ? C013 C00Z C01Z C022 -99.2(10) . . . . ? C013 C00Z C01Z C025 20.0(14) . . . . ? C013 C00Z C01Z C02F 141.7(8) . . . . ? C013 C011 C014 C01G -57.3(9) . . . . ? C014 C011 C013 C00Z 177.2(6) . . . . ? C015 O006 C028 C02C 98.1(8) . . . . ? C015 C00N C00R C00O 74.5(8) . . . . ? C015 C00N C01E C01A -3.0(12) . . . . ? C016 C2 C01L C01M 1.0(9) . . . . ? C016 C01C C01P N00B 177.9(7) . . . . ? C017 C01A C01E C00N -1.9(14) . . . . ? C017 C01A C1AA C3 -79.3(12) . . . . ? C017 C01A C1AA C0 37.5(15) . . . . ? C017 C01A C1AA C0AA 163.5(11) . . . . ? C017 C01A C7 C5 6.9(14) . . . . ? C017 C01A C7 C6 -112.1(11) . . . . ? C017 C01A C7 C8 122.3(11) . . . . ? C019 C00U C00W C00J -0.3(10) . . . . ? C019 C00U C00W C01H -174.1(6) . . . . ? C01A C017 C01G C014 -173.7(8) . . . . ? C01A C017 C01G C015 0.9(13) . . . . ? C01B C1 C01N C021 0.2(12) . . . . ? C01B C01S C01U N00C 175.7(10) . . . . ? C01B C01Y C024 C021 0.6(17) . . . . ? C01C N2 N009 N00B -2.5(7) . . . . ? C01C C016 C01O C01I -176.7(6) . . . . ? C01E C00N C00R C00O -97.6(8) . . . . ? C01E C00N C015 O006 -176.7(7) . . . . ? C01E C00N C015 C01G 7.0(11) . . . . ? C01E C01A C1AA C3 106.7(13) . . . . ? C01E C01A C1AA C0 -136.5(12) . . . . ? C01E C01A C1AA C0AA -10.5(17) . . . . ? C01E C01A C7 C5 177.5(10) . . . . ? C01E C01A C7 C6 58.5(13) . . . . ? C01E C01A C7 C8 -67.1(12) . . . . ? C01F O004 C00V C00O -80.3(7) . . . . ? C01F O004 C00V C01D 105.2(6) . . . . ? C01G C017 C01A C01E 3.1(14) . . . . ? C01G C017 C01A C1AA -171.4(9) . . . . ? C01G C017 C01A C7 173.5(9) . . . . ? C01H C01D C01R C018 174.8(6) . . . . ? C01J N3 C00T C00I -1.4(10) . . . . ? C01L C2 C016 C01C 176.7(5) . . . . ? C01L C2 C016 C01O -1.4(9) . . . . ? C01M C01I C01O C016 -0.4(11) . . . . ? C01N C1 C01B C01S -179.0(7) . . . . ? C01N C1 C01B C01Y 0.4(12) . . . . ? C01N C021 C024 C01Y 0.0(17) . . . . ? C01O C016 C01C N2 -179.3(7) . . . . ? C01O C016 C01C C01P 0.9(13) . . . . ? C01O C01I C01M C01L -0.1(11) . . . . ? C01P N00B C00Y C01F -42.2(9) . . . . ? C13 O003 C00J C00F 90.7(8) . . . . ? C13 O003 C00J C00W -92.6(8) . . . . ? C01R C018 C023 C4 142.9(11) . . . . ? C01R C018 C023 C10 -95.0(12) . . . . ? C01R C018 C023 C4B 27.3(14) . . . . ? C01R C018 C023 C11 -123.5(10) . . . . ? C01R C018 C023 C4A -7.8(13) . . . . ? C01R C018 C023 C12 121.1(10) . . . . ? C01R C01D C01H C00W -53.0(9) . . . . ? C01S N1 N00D N00C -0.2(8) . . . . ? C01S C01B C01Y C024 178.5(9) . . . . ? C01U N00C N00D N1 0.3(8) . . . . ? C01U N00C C00M C00G -61.5(9) . . . . ? C1AA C01A C01E C00N 172.0(10) . . . . ? C01Y C01B C01S N1 179.0(9) . . . . ? C01Y C01B C01S C01U 3.6(18) . . . . ? C01Z C00Z C012 C00S -173.4(8) . . . . ? C01Z C00Z C013 C011 174.0(8) . . . . ? C023 C018 C01R C01D -178.9(7) . . . . ? C028 O006 C015 C00N 71.4(8) . . . . ? C028 O006 C015 C01G -112.3(8) . . . . ? C19 C20 C9A C1C 7(3) . . . . ? C20 C9A C1C N4 -9(4) . . . . ? C7 C01A C01E C00N -172.9(9) . . . . ? C1C N4 C01V C19 -10(2) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.728 0.000 0.500 1473.3 509.4 '2 3CH3OH' 2 -0.148 0.500 0.000 1473.3 509.4 '2 3CH3OH' 3 0.148 0.565 0.366 9.2 0.0 ? 4 0.148 0.935 0.866 9.2 0.0 ? 5 0.852 0.065 0.134 9.2 0.0 ? 6 0.852 0.435 0.634 9.2 0.0 ?